#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:12:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573053.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_1573053
loop_
_publ_author_name
'You, Lijun'
'Roth, Daniel'
'Greb, Lutz'
_publ_section_title
;
 Structural constraint at a P-P bond: phosphinophosphination of alkenes,
 alkynes, and carbonyls by a concerted mechanism.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1716
_journal_page_last               1721
_journal_paper_doi               10.1039/d4sc06581f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C40 H42 N O2 P2, C24 B F20'
_chemical_formula_sum            'C64 H42 B F20 N O2 P2'
_chemical_formula_weight         1309.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V130 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.266(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.046(15)
_cell_length_b                   10.705(4)
_cell_length_c                   27.527(8)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.036
_cell_measurement_theta_min      2.261
_cell_volume                     12331(7)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            418640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.262
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             5312
_exptl_crystal_recrystallization_method
;Single crystals suitable for X-ray diffraction were grown by gas phase diffusion
 of pentane into the CH2Cl2 solution.
;
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         16732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+16.0756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14084
_reflns_number_total             16732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06581f2.cif
_cod_data_source_block           ly163_a_sq
_cod_depositor_comments
'Adding full bibliography for 1573045--1573053.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573053
_shelx_shelxl_version_number     2019/3
_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_min   0.941
_shelx_estimated_absorpt_t_max   0.967
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
F1 F 0.63023(2) 0.47653(8) 0.77526(3) 0.02157(17) Uani 1 1 d . . . . .
O1 O 0.72198(2) 0.65930(8) 0.68418(4) 0.01557(17) Uani 1 1 d . . . . .
N1 N 0.68657(3) 0.77197(10) 0.70212(5) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.71923(3) 0.78534(12) 0.66786(5) 0.0146(2) Uani 1 1 d . . . . .
B1 B 0.60326(4) 0.30118(14) 0.82744(6) 0.0166(3) Uani 1 1 d . . . . .
P2 P 0.61729(2) 0.69789(3) 0.62804(2) 0.01140(6) Uani 1 1 d . . . . .
F2 F 0.67698(2) 0.63771(9) 0.83378(4) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.66729(2) 0.57454(8) 0.63724(4) 0.01321(17) Uani 1 1 d . . . . .
C3 C 0.72921(3) 0.96806(12) 0.63310(6) 0.0171(2) Uani 1 1 d . . . . .
H3 H 0.739657 1.010225 0.617638 0.021 Uiso 1 1 calc R U . . .
F4 F 0.68773(2) 0.51589(9) 1.00820(4) 0.02722(19) Uani 1 1 d . . . . .
C4 C 0.70853(3) 1.03729(12) 0.64205(5) 0.0153(2) Uani 1 1 d . . . . .
F5 F 0.64178(2) 0.34720(8) 0.95060(4) 0.02198(17) Uani 1 1 d . . . . .
C5 C 0.69335(3) 0.97827(12) 0.66570(5) 0.0147(2) Uani 1 1 d . . . . .
H5 H 0.679403 1.023046 0.672741 0.018 Uiso 1 1 calc R U . . .
F6 F 0.57309(2) 0.52877(8) 0.76861(4) 0.02184(17) Uani 1 1 d . . . . .
C6 C 0.69927(3) 0.85174(12) 0.67866(5) 0.0137(2) Uani 1 1 d . . . . .
F7 F 0.53270(2) 0.67036(9) 0.77824(4) 0.02644(19) Uani 1 1 d . . . . .
C7 C 0.66864(3) 0.81350(11) 0.72473(5) 0.0133(2) Uani 1 1 d . . . . .
F8 F 0.51329(2) 0.60063(10) 0.84973(4) 0.0321(2) Uani 1 1 d . . . . .
C8 C 0.68251(3) 0.89168(12) 0.77303(6) 0.0169(2) Uani 1 1 d . . . . .
H8 H 0.704139 0.917105 0.791057 0.020 Uiso 1 1 calc R U . . .
F9 F 0.53668(2) 0.38670(10) 0.91274(4) 0.0314(2) Uani 1 1 d . . . . .
C9 C 0.66476(3) 0.93258(13) 0.79489(6) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.674296 0.985671 0.827946 0.023 Uiso 1 1 calc R U . . .
F10 F 0.57722(2) 0.24360(9) 0.90453(4) 0.02561(18) Uani 1 1 d . . . . .
C10 C 0.63308(4) 0.89600(13) 0.76851(6) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.620997 0.924607 0.783487 0.024 Uiso 1 1 calc R U . . .
F11 F 0.66933(2) 0.17929(8) 0.90760(4) 0.02542(18) Uani 1 1 d . . . . .
P1 P 0.69741(2) 0.61991(3) 0.70301(2) 0.01315(7) Uani 1 1 d . . . . .
C11 C 0.61901(3) 0.81791(13) 0.72042(6) 0.0181(2) Uani 1 1 d . . . . .
H11 H 0.597358 0.793060 0.702605 0.022 Uiso 1 1 calc R U . . .
F12 F 0.67975(3) -0.05653(10) 0.93934(5) 0.0374(2) Uani 1 1 d . . . . .
C12 C 0.63675(3) 0.77555(12) 0.69804(5) 0.0136(2) Uani 1 1 d . . . . .
F13 F 0.63026(3) -0.21533(9) 0.90850(5) 0.0462(3) Uani 1 1 d . . . . .
C13 C 0.61619(3) 0.81205(12) 0.57933(5) 0.0139(2) Uani 1 1 d . . . . .
F14 F 0.56928(3) -0.12832(10) 0.84285(6) 0.0460(3) Uani 1 1 d . . . . .
C14 C 0.63032(3) 0.79617(12) 0.54806(6) 0.0177(2) Uani 1 1 d . . . . .
H14 H 0.640856 0.720183 0.550737 0.021 Uiso 1 1 calc R U . . .
F15 F 0.55762(2) 0.10842(9) 0.80581(4) 0.0303(2) Uani 1 1 d . . . . .
C15 C 0.62885(4) 0.89286(13) 0.51281(6) 0.0206(3) Uani 1 1 d . . . . .
H15 H 0.638477 0.882785 0.491399 0.025 Uiso 1 1 calc R U . . .
F16 F 0.53468(2) 0.31055(9) 0.71666(4) 0.02566(19) Uani 1 1 d . . . . .
C16 C 0.61350(4) 1.00315(13) 0.50878(6) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.612344 1.068192 0.484221 0.026 Uiso 1 1 calc R U . . .
F17 F 0.51853(2) 0.24552(10) 0.61159(4) 0.0319(2) Uani 1 1 d . . . . .
C17 C 0.59975(4) 1.01939(14) 0.54045(7) 0.0279(3) Uani 1 1 d . . . . .
H17 H 0.589421 1.095856 0.537897 0.034 Uiso 1 1 calc R U . . .
F18 F 0.56296(3) 0.16326(10) 0.59138(4) 0.0325(2) Uani 1 1 d . . . . .
C18 C 0.60106(4) 0.92432(14) 0.57580(7) 0.0242(3) Uani 1 1 d . . . . .
H18 H 0.591687 0.935498 0.597585 0.029 Uiso 1 1 calc R U . . .
F19 F 0.62561(2) 0.15006(9) 0.68130(4) 0.02750(19) Uani 1 1 d . . . . .
C19 C 0.57716(3) 0.66063(12) 0.60593(5) 0.0139(2) Uani 1 1 d . . . . .
F20 F 0.64292(2) 0.21806(8) 0.78810(4) 0.02246(17) Uani 1 1 d . . . . .
C20 C 0.55197(3) 0.68514(14) 0.54904(6) 0.0202(3) Uani 1 1 d . . . . .
H20 H 0.555838 0.726016 0.522835 0.024 Uiso 1 1 calc R U . . .
C21 C 0.52120(4) 0.64934(17) 0.53101(7) 0.0296(3) Uani 1 1 d . . . . .
H21 H 0.503939 0.666384 0.492377 0.036 Uiso 1 1 calc R U . . .
C22 C 0.51546(3) 0.58890(16) 0.56895(7) 0.0271(3) Uani 1 1 d . . . . .
H22 H 0.494330 0.564349 0.556120 0.033 Uiso 1 1 calc R U . . .
C23 C 0.54046(3) 0.56405(13) 0.62563(6) 0.0194(3) Uani 1 1 d . . . . .
H23 H 0.536397 0.523015 0.651549 0.023 Uiso 1 1 calc R U . . .
C24 C 0.57130(3) 0.59916(12) 0.64431(6) 0.0155(2) Uani 1 1 d . . . . .
H24 H 0.588453 0.581730 0.682981 0.019 Uiso 1 1 calc R U . . .
C25 C 0.63712(3) 0.54535(11) 0.62870(5) 0.0123(2) Uani 1 1 d . . . . .
C26 C 0.64099(3) 0.46458(12) 0.67820(5) 0.0152(2) Uani 1 1 d . . . . .
H26A H 0.619854 0.442074 0.669729 0.023 Uiso 1 1 calc R U . . .
H26B H 0.652752 0.511594 0.714700 0.023 Uiso 1 1 calc R U . . .
H26C H 0.652828 0.388459 0.681811 0.023 Uiso 1 1 calc R U . . .
C27 C 0.61696(3) 0.47875(11) 0.57007(5) 0.0136(2) Uani 1 1 d . . . . .
C28 C 0.58926(3) 0.41382(12) 0.55514(6) 0.0171(2) Uani 1 1 d . . . . .
H28 H 0.581585 0.417449 0.579938 0.021 Uiso 1 1 calc R U . . .
C29 C 0.57278(3) 0.34375(13) 0.50422(6) 0.0195(3) Uani 1 1 d . . . . .
H29 H 0.553902 0.300246 0.494417 0.023 Uiso 1 1 calc R U . . .
C30 C 0.58380(3) 0.33717(13) 0.46768(6) 0.0204(3) Uani 1 1 d . . . . .
H30 H 0.572766 0.288131 0.433308 0.024 Uiso 1 1 calc R U . . .
C31 C 0.61104(3) 0.40277(13) 0.48181(6) 0.0195(3) Uani 1 1 d . . . . .
H31 H 0.618456 0.399722 0.456608 0.023 Uiso 1 1 calc R U . . .
C32 C 0.62762(3) 0.47306(12) 0.53260(6) 0.0160(2) Uani 1 1 d . . . . .
H32 H 0.646297 0.517437 0.541880 0.019 Uiso 1 1 calc R U . . .
C33 C 0.75902(4) 0.76786(13) 0.63741(7) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.74176(5) 0.65911(16) 0.59508(9) 0.0343(4) Uani 1 1 d . . . . .
H34A H 0.724684 0.691983 0.557301 0.051 Uiso 1 1 calc R U . . .
H34B H 0.732534 0.603662 0.610490 0.051 Uiso 1 1 calc R U . . .
H34C H 0.757031 0.612255 0.590401 0.051 Uiso 1 1 calc R U . . .
C35 C 0.78605(4) 0.71854(16) 0.69689(9) 0.0323(4) Uani 1 1 d . . . . .
H35A H 0.801432 0.672057 0.692398 0.048 Uiso 1 1 calc R U . . .
H35B H 0.777086 0.663152 0.712820 0.048 Uiso 1 1 calc R U . . .
H35C H 0.796862 0.788935 0.723415 0.048 Uiso 1 1 calc R U . . .
C36 C 0.77403(5) 0.85113(16) 0.61328(9) 0.0356(4) Uani 1 1 d . . . . .
H36A H 0.789233 0.802070 0.609238 0.053 Uiso 1 1 calc R U . . .
H36B H 0.785226 0.920919 0.639974 0.053 Uiso 1 1 calc R U . . .
H36C H 0.757220 0.883673 0.575200 0.053 Uiso 1 1 calc R U . . .
C37 C 0.70296(3) 1.17563(12) 0.62436(6) 0.0176(2) Uani 1 1 d . . . . .
C38 C 0.69067(4) 1.18697(15) 0.55965(6) 0.0257(3) Uani 1 1 d . . . . .
H38A H 0.671315 1.136355 0.536534 0.039 Uiso 1 1 calc R U . . .
H38B H 0.707130 1.157208 0.553542 0.039 Uiso 1 1 calc R U . . .
H38C H 0.685725 1.274570 0.547623 0.039 Uiso 1 1 calc R U . . .
C39 C 0.73440(4) 1.24892(14) 0.66060(7) 0.0280(3) Uani 1 1 d . . . . .
H39A H 0.750772 1.210506 0.656322 0.042 Uiso 1 1 calc R U . . .
H39B H 0.741476 1.247364 0.701591 0.042 Uiso 1 1 calc R U . . .
H39C H 0.730985 1.335603 0.646994 0.042 Uiso 1 1 calc R U . . .
C40 C 0.67835(4) 1.23497(13) 0.63364(7) 0.0242(3) Uani 1 1 d . . . . .
H40A H 0.676139 1.323852 0.623606 0.036 Uiso 1 1 calc R U . . .
H40B H 0.685422 1.225906 0.674453 0.036 Uiso 1 1 calc R U . . .
H40C H 0.657686 1.193248 0.608835 0.036 Uiso 1 1 calc R U . . .
C41 C 0.63375(3) 0.39920(12) 0.85978(6) 0.0159(2) Uani 1 1 d . . . . .
C42 C 0.64395(3) 0.47955(13) 0.83359(6) 0.0174(2) Uani 1 1 d . . . . .
C43 C 0.66795(3) 0.56690(13) 0.86275(6) 0.0205(3) Uani 1 1 d . . . . .
C44 C 0.68326(3) 0.57980(13) 0.92208(7) 0.0220(3) Uani 1 1 d . . . . .
C45 C 0.67372(3) 0.50402(13) 0.95056(6) 0.0204(3) Uani 1 1 d . . . . .
C46 C 0.64979(3) 0.41781(12) 0.91956(6) 0.0175(2) Uani 1 1 d . . . . .
C47 C 0.57657(3) 0.37555(13) 0.83411(6) 0.0178(2) Uani 1 1 d . . . . .
C48 C 0.56438(3) 0.48785(13) 0.80464(6) 0.0184(2) Uani 1 1 d . . . . .
C49 C 0.54321(3) 0.56335(14) 0.80834(6) 0.0204(3) Uani 1 1 d . . . . .
C50 C 0.53333(3) 0.52751(15) 0.84428(6) 0.0231(3) Uani 1 1 d . . . . .
C51 C 0.54508(3) 0.41924(15) 0.87567(6) 0.0227(3) Uani 1 1 d . . . . .
C52 C 0.56635(3) 0.34637(14) 0.87068(6) 0.0198(3) Uani 1 1 d . . . . .
C53 C 0.61257(4) 0.15952(13) 0.85615(6) 0.0197(3) Uani 1 1 d . . . . .
C54 C 0.64317(4) 0.10928(13) 0.89001(6) 0.0218(3) Uani 1 1 d . . . . .
C55 C 0.64953(4) -0.01473(15) 0.90782(7) 0.0276(3) Uani 1 1 d . . . . .
C56 C 0.62469(5) -0.09472(14) 0.89213(7) 0.0327(4) Uani 1 1 d . . . . .
C57 C 0.59383(5) -0.05107(15) 0.85853(7) 0.0315(4) Uani 1 1 d . . . . .
C58 C 0.58842(4) 0.07286(15) 0.84068(7) 0.0251(3) Uani 1 1 d . . . . .
C59 C 0.59019(3) 0.27100(13) 0.75881(6) 0.0175(2) Uani 1 1 d . . . . .
C60 C 0.55870(3) 0.27343(13) 0.71144(6) 0.0198(3) Uani 1 1 d . . . . .
C61 C 0.54937(4) 0.23902(14) 0.65562(6) 0.0225(3) Uani 1 1 d . . . . .
C62 C 0.57181(4) 0.19741(14) 0.64524(6) 0.0229(3) Uani 1 1 d . . . . .
C63 C 0.60334(4) 0.19032(13) 0.69067(6) 0.0208(3) Uani 1 1 d . . . . .
C64 C 0.61164(3) 0.22668(13) 0.74542(6) 0.0186(3) Uani 1 1 d . . . . .
F3 F 0.70667(2) 0.66324(9) 0.95131(5) 0.0326(2) Uani 1 1 d . . . . .
C2 C 0.73544(3) 0.84052(12) 0.64551(6) 0.0160(2) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 P1 113.05(8) . . ?
C6 N1 C7 124.27(11) . . ?
C6 N1 P1 111.26(9) . . ?
C7 N1 P1 124.39(9) . . ?
C6 C1 C2 122.80(12) . . ?
C6 C1 O1 112.33(11) . . ?
C2 C1 O1 124.82(11) . . ?
C47 B1 C41 101.44(11) . . ?
C47 B1 C53 114.99(11) . . ?
C41 B1 C53 112.93(11) . . ?
C47 B1 C59 112.57(11) . . ?
C41 B1 C59 114.10(11) . . ?
C53 B1 C59 101.39(10) . . ?
C13 P2 C19 109.17(6) . . ?
C13 P2 C12 105.08(6) . . ?
C19 P2 C12 108.11(6) . . ?
C13 P2 C25 113.16(6) . . ?
C19 P2 C25 107.02(6) . . ?
C12 P2 C25 114.15(6) . . ?
C25 O2 P1 119.06(8) . . ?
C4 C3 C2 124.07(12) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 119.15(12) . . ?
C5 C4 C37 122.30(12) . . ?
C3 C4 C37 118.54(12) . . ?
C6 C5 C4 117.85(12) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C1 C6 C5 121.48(12) . . ?
C1 C6 N1 110.23(11) . . ?
C5 C6 N1 128.28(12) . . ?
C8 C7 C12 120.18(11) . . ?
C8 C7 N1 120.31(12) . . ?
C12 C7 N1 119.50(11) . . ?
C9 C8 C7 120.06(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.16(12) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.30(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O1 P1 O2 96.92(5) . . ?
O1 P1 N1 92.17(5) . . ?
O2 P1 N1 99.81(5) . . ?
C10 C11 C12 120.08(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.22(12) . . ?
C7 C12 P2 118.87(9) . . ?
C11 C12 P2 120.89(10) . . ?
C14 C13 C18 120.17(12) . . ?
C14 C13 P2 124.18(10) . . ?
C18 C13 P2 115.60(10) . . ?
C13 C14 C15 119.31(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.41(13) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.23(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.09(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.78(13) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 119.96(12) . . ?
C20 C19 P2 119.54(10) . . ?
C24 C19 P2 120.35(10) . . ?
C21 C20 C19 119.46(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.48(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.32(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.93(13) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 119.84(12) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
O2 C25 C27 107.52(10) . . ?
O2 C25 C26 111.72(10) . . ?
C27 C25 C26 111.29(10) . . ?
O2 C25 P2 108.17(8) . . ?
C27 C25 P2 110.50(8) . . ?
C26 C25 P2 107.62(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.70(12) . . ?
C28 C27 C25 121.06(11) . . ?
C32 C27 C25 120.01(11) . . ?
C29 C28 C27 120.57(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.33(13) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.42(13) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.57(13) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.40(13) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C2 C33 C36 111.62(12) . . ?
C2 C33 C34 109.81(12) . . ?
C36 C33 C34 108.53(14) . . ?
C2 C33 C35 108.55(13) . . ?
C36 C33 C35 107.92(13) . . ?
C34 C33 C35 110.39(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C4 111.77(11) . . ?
C40 C37 C38 108.32(12) . . ?
C4 C37 C38 109.34(11) . . ?
C40 C37 C39 108.14(12) . . ?
C4 C37 C39 110.06(11) . . ?
C38 C37 C39 109.15(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 112.79(13) . . ?
C42 C41 B1 127.45(12) . . ?
C46 C41 B1 119.35(11) . . ?
F1 C42 C43 114.74(12) . . ?
F1 C42 C41 120.57(12) . . ?
C43 C42 C41 124.69(13) . . ?
F2 C43 C44 119.77(13) . . ?
F2 C43 C42 120.36(13) . . ?
C44 C43 C42 119.85(13) . . ?
F3 C44 C43 120.97(13) . . ?
F3 C44 C45 120.83(14) . . ?
C43 C44 C45 118.20(13) . . ?
F4 C45 C46 120.58(13) . . ?
F4 C45 C44 119.69(13) . . ?
C46 C45 C44 119.73(13) . . ?
F5 C46 C45 116.17(12) . . ?
F5 C46 C41 119.12(12) . . ?
C45 C46 C41 124.71(12) . . ?
C48 C47 C52 113.47(12) . . ?
C48 C47 B1 118.39(12) . . ?
C52 C47 B1 127.84(13) . . ?
F6 C48 C49 115.62(13) . . ?
F6 C48 C47 119.45(12) . . ?
C49 C48 C47 124.92(13) . . ?
F7 C49 C48 120.78(13) . . ?
F7 C49 C50 120.46(13) . . ?
C48 C49 C50 118.75(14) . . ?
F8 C50 C51 120.69(13) . . ?
F8 C50 C49 120.03(15) . . ?
C51 C50 C49 119.24(13) . . ?
F9 C51 C50 119.52(13) . . ?
F9 C51 C52 120.41(14) . . ?
C50 C51 C52 120.03(13) . . ?
F10 C52 C51 115.54(12) . . ?
F10 C52 C47 120.92(13) . . ?
C51 C52 C47 123.53(14) . . ?
C54 C53 C58 113.52(14) . . ?
C54 C53 B1 126.33(13) . . ?
C58 C53 B1 119.65(13) . . ?
F11 C54 C55 114.53(14) . . ?
F11 C54 C53 121.39(13) . . ?
C55 C54 C53 124.07(15) . . ?
F12 C55 C56 120.10(14) . . ?
F12 C55 C54 120.35(16) . . ?
C56 C55 C54 119.54(16) . . ?
F13 C56 C55 120.60(18) . . ?
F13 C56 C57 120.06(17) . . ?
C55 C56 C57 119.33(15) . . ?
F14 C57 C56 119.97(16) . . ?
F14 C57 C58 120.60(17) . . ?
C56 C57 C58 119.43(16) . . ?
F15 C58 C57 116.49(15) . . ?
F15 C58 C53 119.42(14) . . ?
C57 C58 C53 124.08(16) . . ?
C60 C59 C64 113.54(12) . . ?
C60 C59 B1 126.99(12) . . ?
C64 C59 B1 119.18(12) . . ?
F16 C60 C61 114.72(13) . . ?
F16 C60 C59 121.65(12) . . ?
C61 C60 C59 123.62(13) . . ?
F17 C61 C62 119.61(13) . . ?
F17 C61 C60 120.51(13) . . ?
C62 C61 C60 119.89(14) . . ?
F18 C62 C61 120.28(14) . . ?
F18 C62 C63 120.47(13) . . ?
C61 C62 C63 119.24(13) . . ?
F19 C63 C62 120.05(13) . . ?
F19 C63 C64 120.96(14) . . ?
C62 C63 C64 118.99(13) . . ?
F20 C64 C63 116.21(12) . . ?
F20 C64 C59 119.10(12) . . ?
C63 C64 C59 124.69(14) . . ?
C1 C2 C3 114.61(12) . . ?
C1 C2 C33 122.20(12) . . ?
C3 C2 C33 123.15(12) . . ?
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
F1 C42 1.3569(15) . ?
O1 C1 1.4049(16) . ?
O1 P1 1.6300(10) . ?
N1 C6 1.4140(16) . ?
N1 C7 1.4154(16) . ?
N1 P1 1.7118(13) . ?
C1 C6 1.3848(17) . ?
C1 C2 1.3901(18) . ?
B1 C47 1.649(2) . ?
B1 C41 1.653(2) . ?
B1 C53 1.655(2) . ?
B1 C59 1.657(2) . ?
P2 C13 1.7926(13) . ?
P2 C19 1.7952(14) . ?
P2 C12 1.8148(14) . ?
P2 C25 1.9058(13) . ?
F2 C43 1.3456(16) . ?
O2 C25 1.4292(15) . ?
O2 P1 1.6710(10) . ?
C3 C4 1.4001(18) . ?
C3 C2 1.4005(19) . ?
C3 H3 0.9500 . ?
F4 C45 1.3435(16) . ?
C4 C5 1.3941(18) . ?
C4 C37 1.5360(18) . ?
F5 C46 1.3554(15) . ?
C5 C6 1.3907(18) . ?
C5 H5 0.9500 . ?
F6 C48 1.3563(16) . ?
F7 C49 1.3406(18) . ?
C7 C8 1.3919(18) . ?
C7 C12 1.4021(18) . ?
F8 C50 1.3440(16) . ?
C8 C9 1.3892(19) . ?
C8 H8 0.9500 . ?
F9 C51 1.3454(16) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
F10 C52 1.3485(18) . ?
C10 C11 1.3873(19) . ?
C10 H10 0.9500 . ?
F11 C54 1.3469(18) . ?
C11 C12 1.4049(17) . ?
C11 H11 0.9500 . ?
F12 C55 1.342(2) . ?
F13 C56 1.3453(19) . ?
C13 C14 1.3919(17) . ?
C13 C18 1.3953(19) . ?
F14 C57 1.341(2) . ?
C14 C15 1.3930(18) . ?
C14 H14 0.9500 . ?
F15 C58 1.349(2) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
F16 C60 1.3469(16) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
F17 C61 1.3429(18) . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
F18 C62 1.3445(16) . ?
C18 H18 0.9500 . ?
F19 C63 1.3456(16) . ?
C19 C20 1.3946(18) . ?
C19 C24 1.4055(17) . ?
F20 C64 1.3495(17) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3846(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.5312(18) . ?
C25 C26 1.5340(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.3961(18) . ?
C27 C32 1.3986(17) . ?
C28 C29 1.3927(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3917(19) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C2 1.5285(18) . ?
C33 C36 1.532(2) . ?
C33 C34 1.535(2) . ?
C33 C35 1.536(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.527(2) . ?
C37 C38 1.538(2) . ?
C37 C39 1.538(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3868(18) . ?
C41 C46 1.3940(19) . ?
C42 C43 1.380(2) . ?
C43 C44 1.379(2) . ?
C44 F3 1.3355(17) . ?
C44 C45 1.382(2) . ?
C45 C46 1.376(2) . ?
C47 C48 1.390(2) . ?
C47 C52 1.3917(18) . ?
C48 C49 1.3799(19) . ?
C49 C50 1.381(2) . ?
C50 C51 1.371(2) . ?
C51 C52 1.386(2) . ?
C53 C54 1.392(2) . ?
C53 C58 1.392(2) . ?
C54 C55 1.390(2) . ?
C55 C56 1.370(3) . ?
C56 C57 1.376(3) . ?
C57 C58 1.389(2) . ?
C59 C60 1.389(2) . ?
C59 C64 1.3957(18) . ?
C60 C61 1.3883(19) . ?
C61 C62 1.376(2) . ?
C62 C63 1.376(2) . ?
C63 C64 1.3815(19) . ?
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
P1 O1 C1 C6 7.92(13) . . . . ?
P1 O1 C1 C2 -174.53(11) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C37 -177.76(12) . . . . ?
C3 C4 C5 C6 -0.81(19) . . . . ?
C37 C4 C5 C6 178.09(12) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
O1 C1 C6 C5 179.91(11) . . . . ?
C2 C1 C6 N1 -178.99(12) . . . . ?
O1 C1 C6 N1 -1.39(15) . . . . ?
C4 C5 C6 C1 -0.85(19) . . . . ?
C4 C5 C6 N1 -179.30(12) . . . . ?
C7 N1 C6 C1 171.60(11) . . . . ?
P1 N1 C6 C1 -5.30(13) . . . . ?
C7 N1 C6 C5 -9.8(2) . . . . ?
P1 N1 C6 C5 173.29(11) . . . . ?
C6 N1 C7 C8 -62.92(17) . . . . ?
P1 N1 C7 C8 113.58(12) . . . . ?
C6 N1 C7 C12 116.93(14) . . . . ?
P1 N1 C7 C12 -66.57(15) . . . . ?
C12 C7 C8 C9 -0.12(19) . . . . ?
N1 C7 C8 C9 179.73(12) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C1 O1 P1 O2 90.85(9) . . . . ?
C1 O1 P1 N1 -9.31(9) . . . . ?
C25 O2 P1 O1 -171.69(8) . . . . ?
C25 O2 P1 N1 -78.27(9) . . . . ?
C6 N1 P1 O1 8.44(9) . . . . ?
C7 N1 P1 O1 -168.46(11) . . . . ?
C6 N1 P1 O2 -88.97(9) . . . . ?
C7 N1 P1 O2 94.14(11) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C8 C7 C12 C11 0.35(19) . . . . ?
N1 C7 C12 C11 -179.49(11) . . . . ?
C8 C7 C12 P2 168.89(10) . . . . ?
N1 C7 C12 P2 -10.95(16) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C10 C11 C12 P2 -168.54(11) . . . . ?
C13 P2 C12 C7 -63.88(11) . . . . ?
C19 P2 C12 C7 179.63(10) . . . . ?
C25 P2 C12 C7 60.68(12) . . . . ?
C13 P2 C12 C11 104.46(11) . . . . ?
C19 P2 C12 C11 -12.02(13) . . . . ?
C25 P2 C12 C11 -130.98(11) . . . . ?
C19 P2 C13 C14 -123.57(12) . . . . ?
C12 P2 C13 C14 120.68(12) . . . . ?
C25 P2 C13 C14 -4.50(14) . . . . ?
C19 P2 C13 C18 59.08(13) . . . . ?
C12 P2 C13 C18 -56.67(13) . . . . ?
C25 P2 C13 C18 178.15(11) . . . . ?
C18 C13 C14 C15 -0.7(2) . . . . ?
P2 C13 C14 C15 -177.97(11) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 C17 0.9(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C14 C13 C18 C17 0.9(2) . . . . ?
P2 C13 C18 C17 178.34(13) . . . . ?
C13 P2 C19 C20 20.83(13) . . . . ?
C12 P2 C19 C20 134.63(11) . . . . ?
C25 P2 C19 C20 -101.99(11) . . . . ?
C13 P2 C19 C24 -163.65(10) . . . . ?
C12 P2 C19 C24 -49.85(12) . . . . ?
C25 P2 C19 C24 73.53(11) . . . . ?
C24 C19 C20 C21 0.6(2) . . . . ?
P2 C19 C20 C21 176.09(12) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 C19 0.4(2) . . . . ?
C20 C19 C24 C23 -0.5(2) . . . . ?
P2 C19 C24 C23 -176.05(10) . . . . ?
P1 O2 C25 C27 -167.05(8) . . . . ?
P1 O2 C25 C26 -44.67(12) . . . . ?
P1 O2 C25 P2 73.60(9) . . . . ?
O2 C25 C27 C28 165.46(11) . . . . ?
C26 C25 C27 C28 42.81(15) . . . . ?
P2 C25 C27 C28 -76.69(13) . . . . ?
O2 C25 C27 C32 -8.96(15) . . . . ?
C26 C25 C27 C32 -131.61(12) . . . . ?
P2 C25 C27 C32 108.89(12) . . . . ?
C32 C27 C28 C29 0.64(19) . . . . ?
C25 C27 C28 C29 -173.85(12) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 C31 -1.2(2) . . . . ?
C29 C30 C31 C32 1.1(2) . . . . ?
C30 C31 C32 C27 -0.2(2) . . . . ?
C28 C27 C32 C31 -0.69(19) . . . . ?
C25 C27 C32 C31 173.86(12) . . . . ?
C5 C4 C37 C40 -2.33(18) . . . . ?
C3 C4 C37 C40 176.57(12) . . . . ?
C5 C4 C37 C38 -122.26(14) . . . . ?
C3 C4 C37 C38 56.64(16) . . . . ?
C5 C4 C37 C39 117.85(15) . . . . ?
C3 C4 C37 C39 -63.25(16) . . . . ?
C47 B1 C41 C42 -104.07(14) . . . . ?
C53 B1 C41 C42 132.32(13) . . . . ?
C59 B1 C41 C42 17.23(19) . . . . ?
C47 B1 C41 C46 67.94(14) . . . . ?
C53 B1 C41 C46 -55.67(16) . . . . ?
C59 B1 C41 C46 -170.76(11) . . . . ?
C46 C41 C42 F1 -178.16(11) . . . . ?
B1 C41 C42 F1 -5.7(2) . . . . ?
C46 C41 C42 C43 1.76(19) . . . . ?
B1 C41 C42 C43 174.21(13) . . . . ?
F1 C42 C43 F2 -2.53(18) . . . . ?
C41 C42 C43 F2 177.54(12) . . . . ?
F1 C42 C43 C44 178.94(12) . . . . ?
C41 C42 C43 C44 -1.0(2) . . . . ?
F2 C43 C44 F3 1.1(2) . . . . ?
C42 C43 C44 F3 179.66(13) . . . . ?
F2 C43 C44 C45 -178.90(12) . . . . ?
C42 C43 C44 C45 -0.4(2) . . . . ?
F3 C44 C45 F4 1.2(2) . . . . ?
C43 C44 C45 F4 -178.73(12) . . . . ?
F3 C44 C45 C46 -179.28(13) . . . . ?
C43 C44 C45 C46 0.7(2) . . . . ?
F4 C45 C46 F5 -0.45(19) . . . . ?
C44 C45 C46 F5 -179.92(12) . . . . ?
F4 C45 C46 C41 179.64(12) . . . . ?
C44 C45 C46 C41 0.2(2) . . . . ?
C42 C41 C46 F5 178.74(11) . . . . ?
B1 C41 C46 F5 5.61(18) . . . . ?
C42 C41 C46 C45 -1.35(19) . . . . ?
B1 C41 C46 C45 -174.47(13) . . . . ?
C41 B1 C47 C48 66.13(15) . . . . ?
C53 B1 C47 C48 -171.67(12) . . . . ?
C59 B1 C47 C48 -56.22(16) . . . . ?
C41 B1 C47 C52 -107.15(15) . . . . ?
C53 B1 C47 C52 15.0(2) . . . . ?
C59 B1 C47 C52 130.49(14) . . . . ?
C52 C47 C48 F6 178.42(12) . . . . ?
B1 C47 C48 F6 4.20(19) . . . . ?
C52 C47 C48 C49 -2.4(2) . . . . ?
B1 C47 C48 C49 -176.60(13) . . . . ?
F6 C48 C49 F7 -0.77(19) . . . . ?
C47 C48 C49 F7 180.00(13) . . . . ?
F6 C48 C49 C50 -179.92(12) . . . . ?
C47 C48 C49 C50 0.8(2) . . . . ?
F7 C49 C50 F8 -0.6(2) . . . . ?
C48 C49 C50 F8 178.50(12) . . . . ?
F7 C49 C50 C51 -178.36(12) . . . . ?
C48 C49 C50 C51 0.8(2) . . . . ?
F8 C50 C51 F9 -0.7(2) . . . . ?
C49 C50 C51 F9 177.01(13) . . . . ?
F8 C50 C51 C52 -178.39(13) . . . . ?
C49 C50 C51 C52 -0.7(2) . . . . ?
F9 C51 C52 F10 0.52(19) . . . . ?
C50 C51 C52 F10 178.21(12) . . . . ?
F9 C51 C52 C47 -178.73(13) . . . . ?
C50 C51 C52 C47 -1.0(2) . . . . ?
C48 C47 C52 F10 -176.77(12) . . . . ?
B1 C47 C52 F10 -3.2(2) . . . . ?
C48 C47 C52 C51 2.4(2) . . . . ?
B1 C47 C52 C51 176.01(13) . . . . ?
C47 B1 C53 C54 -135.66(14) . . . . ?
C41 B1 C53 C54 -19.89(18) . . . . ?
C59 B1 C53 C54 102.62(15) . . . . ?
C47 B1 C53 C58 53.05(17) . . . . ?
C41 B1 C53 C58 168.82(12) . . . . ?
C59 B1 C53 C58 -68.67(14) . . . . ?
C58 C53 C54 F11 178.28(12) . . . . ?
B1 C53 C54 F11 6.5(2) . . . . ?
C58 C53 C54 C55 -0.9(2) . . . . ?
B1 C53 C54 C55 -172.60(13) . . . . ?
F11 C54 C55 F12 -0.76(19) . . . . ?
C53 C54 C55 F12 178.42(13) . . . . ?
F11 C54 C55 C56 -179.64(13) . . . . ?
C53 C54 C55 C56 -0.5(2) . . . . ?
F12 C55 C56 F13 0.6(2) . . . . ?
C54 C55 C56 F13 179.52(13) . . . . ?
F12 C55 C56 C57 -178.31(13) . . . . ?
C54 C55 C56 C57 0.6(2) . . . . ?
F13 C56 C57 F14 1.0(2) . . . . ?
C55 C56 C57 F14 180.00(14) . . . . ?
F13 C56 C57 C58 -178.31(14) . . . . ?
C55 C56 C57 C58 0.6(2) . . . . ?
F14 C57 C58 F15 -2.1(2) . . . . ?
C56 C57 C58 F15 177.27(13) . . . . ?
F14 C57 C58 C53 178.51(13) . . . . ?
C56 C57 C58 C53 -2.1(2) . . . . ?
C54 C53 C58 F15 -177.24(12) . . . . ?
B1 C53 C58 F15 -4.88(19) . . . . ?
C54 C53 C58 C57 2.2(2) . . . . ?
B1 C53 C58 C57 174.51(13) . . . . ?
C47 B1 C59 C60 -16.77(19) . . . . ?
C41 B1 C59 C60 -131.68(14) . . . . ?
C53 B1 C59 C60 106.63(15) . . . . ?
C47 B1 C59 C64 169.85(12) . . . . ?
C41 B1 C59 C64 54.95(17) . . . . ?
C53 B1 C59 C64 -66.75(15) . . . . ?
C64 C59 C60 F16 178.31(12) . . . . ?
B1 C59 C60 F16 4.6(2) . . . . ?
C64 C59 C60 C61 -1.9(2) . . . . ?
B1 C59 C60 C61 -175.63(14) . . . . ?
F16 C60 C61 F17 0.8(2) . . . . ?
C59 C60 C61 F17 -178.93(13) . . . . ?
F16 C60 C61 C62 -178.89(13) . . . . ?
C59 C60 C61 C62 1.3(2) . . . . ?
F17 C61 C62 F18 -0.1(2) . . . . ?
C60 C61 C62 F18 179.64(13) . . . . ?
F17 C61 C62 C63 -179.62(13) . . . . ?
C60 C61 C62 C63 0.1(2) . . . . ?
F18 C62 C63 F19 0.6(2) . . . . ?
C61 C62 C63 F19 -179.88(13) . . . . ?
F18 C62 C63 C64 179.71(13) . . . . ?
C61 C62 C63 C64 -0.8(2) . . . . ?
F19 C63 C64 F20 -0.64(19) . . . . ?
C62 C63 C64 F20 -179.74(12) . . . . ?
F19 C63 C64 C59 179.14(13) . . . . ?
C62 C63 C64 C59 0.0(2) . . . . ?
C60 C59 C64 F20 -178.97(12) . . . . ?
B1 C59 C64 F20 -4.74(19) . . . . ?
C60 C59 C64 C63 1.3(2) . . . . ?
B1 C59 C64 C63 175.49(13) . . . . ?
C6 C1 C2 C3 -1.87(19) . . . . ?
O1 C1 C2 C3 -179.17(12) . . . . ?
C6 C1 C2 C33 176.04(13) . . . . ?
O1 C1 C2 C33 -1.3(2) . . . . ?
C4 C3 C2 C1 0.1(2) . . . . ?
C4 C3 C2 C33 -177.75(13) . . . . ?
C36 C33 C2 C1 -178.84(14) . . . . ?
C34 C33 C2 C1 60.75(18) . . . . ?
C35 C33 C2 C1 -60.02(17) . . . . ?
C36 C33 C2 C3 -1.1(2) . . . . ?
C34 C33 C2 C3 -121.51(15) . . . . ?
C35 C33 C2 C3 117.72(15) . . . . ?
