#------------------------------------------------------------------------------
#$Date: 2021-11-16 01:22:28 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565233.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_1565233
loop_
_publ_author_name
'Oishi, Takumi'
'Lugo-Fuentes, Leonardo I.'
'Jing, Yichuan'
'Jimenez-Halla, Jose Oscar Carlos'
'Barroso-Flores, Joaquín'
'Nakamoto, Masaaki'
'Yamamoto, Yohsuke'
'Tsunoji, Nao'
'Shang, Rong'
_publ_section_title
;
 Proton to Hydride Umpolung at a Phosphonium Center Via Electron Relay: A
 New Strategy for Main-Group Based Water Reduction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05135K
_journal_year                    2021
_chemical_formula_sum            'C60 H74 B4 O8 P2'
_chemical_formula_weight         1028.37
_chemical_name_systematic        2014/7
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2021-07-14 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.883(2)
_cell_angle_beta                 91.015(2)
_cell_angle_gamma                99.535(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9474(18)
_cell_length_b                   14.320(2)
_cell_length_c                   19.292(3)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.19
_cell_volume                     2876.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         13873
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0527
_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)+(0.0628P)²+1.0459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9651
_reflns_number_total             13873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05135k2.cif
_cod_data_source_block           1a
_cod_database_code               1565233
_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   0.974
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.00072(4) 0.67751(4) 0.33436(2) 0.02764(12) Uani 1 1 d . . . . .
P2 P 0.41060(4) 0.31974(4) 0.16448(3) 0.02868(12) Uani 1 1 d . . . . .
O1 O 0.27855(13) 0.79346(10) 0.18620(7) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.12059(13) 0.67323(10) 0.19517(7) 0.0411(4) Uani 1 1 d . . . . .
O3 O -0.32555(15) 0.83753(12) 0.41574(8) 0.0512(4) Uani 1 1 d . . . . .
O4 O -0.20494(15) 0.79167(12) 0.32347(8) 0.0467(4) Uani 1 1 d . . . . .
O7 O 0.54856(13) 0.32599(10) 0.30457(7) 0.0392(3) Uani 1 1 d . . . . .
O8 O 0.62462(13) 0.19300(10) 0.31931(7) 0.0391(3) Uani 1 1 d . . . . .
B1 B 0.1865(2) 0.76382(16) 0.22699(11) 0.0293(4) Uani 1 1 d . . . . .
B2 B -0.2352(2) 0.78491(16) 0.38982(12) 0.0303(4) Uani 1 1 d . . . . .
B4 B 0.5572(2) 0.23056(17) 0.27555(12) 0.0327(5) Uani 1 1 d . . . . .
B3 B 0.1265(9) 0.2081(8) 0.1047(5) 0.0347(11) Uani 0.694(4) 1 d . U P A 1
O5 O 0.0126(3) 0.1597(3) 0.0794(2) 0.0628(9) Uani 0.694(4) 1 d . U P A 1
O6 O 0.1618(3) 0.2009(3) 0.1703(2) 0.0449(7) Uani 0.694(4) 1 d . U P A 1
C71 C -0.0433(4) 0.1219(4) 0.1375(3) 0.0611(10) Uani 0.694(4) 1 d . U P A 1
C72 C -0.1204(5) 0.1978(4) 0.1814(4) 0.1008(17) Uani 0.694(4) 1 d . U P A 1
H72A H -0.1688 0.1689 0.2153 0.151 Uiso 0.694(4) 1 calc R U P A 1
H72B H -0.1767 0.2147 0.1483 0.151 Uiso 0.694(4) 1 calc R U P A 1
H72C H -0.0638 0.2573 0.2079 0.151 Uiso 0.694(4) 1 calc R U P A 1
C73 C -0.1283(5) 0.0270(5) 0.1036(3) 0.0943(17) Uani 0.694(4) 1 d . U P A 1
H73A H -0.1627 -0.0025 0.1412 0.141 Uiso 0.694(4) 1 calc R U P A 1
H73B H -0.0817 -0.0180 0.0722 0.141 Uiso 0.694(4) 1 calc R U P A 1
H73C H -0.1960 0.0393 0.0751 0.141 Uiso 0.694(4) 1 calc R U P A 1
C74 C 0.0697(4) 0.1227(4) 0.1846(3) 0.0508(9) Uani 0.694(4) 1 d . U P A 1
C75 C 0.0607(6) 0.1460(4) 0.2649(3) 0.0843(15) Uani 0.694(4) 1 d . U P A 1
H75A H -0.0033 0.0968 0.2766 0.126 Uiso 0.694(4) 1 calc R U P A 1
H75B H 0.0386 0.2112 0.2823 0.126 Uiso 0.694(4) 1 calc R U P A 1
H75C H 0.1408 0.1451 0.2880 0.126 Uiso 0.694(4) 1 calc R U P A 1
C76 C 0.1228(5) 0.0279(4) 0.1615(3) 0.0776(14) Uani 0.694(4) 1 d . U P A 1
H76A H 0.0689 -0.0248 0.1759 0.116 Uiso 0.694(4) 1 calc R U P A 1
H76B H 0.2062 0.0380 0.1846 0.116 Uiso 0.694(4) 1 calc R U P A 1
H76C H 0.1274 0.0096 0.1092 0.116 Uiso 0.694(4) 1 calc R U P A 1
B3A B 0.138(3) 0.215(2) 0.0978(15) 0.0442(18) Uani 0.306(4) 1 d . U P A 2
O5A O 0.0482(7) 0.1256(6) 0.0613(4) 0.0544(14) Uani 0.306(4) 1 d . U P A 2
O6A O 0.1258(7) 0.2246(6) 0.1682(5) 0.0497(15) Uani 0.306(4) 1 d . U P A 2
C71A C -0.0293(11) 0.0911(9) 0.1123(7) 0.0638(16) Uani 0.306(4) 1 d . U P A 2
C72A C -0.1516(9) 0.1419(10) 0.1141(8) 0.087(2) Uani 0.306(4) 1 d . U P A 2
H72D H -0.2090 0.1193 0.1472 0.130 Uiso 0.306(4) 1 calc R U P A 2
H72E H -0.1926 0.1237 0.0658 0.130 Uiso 0.306(4) 1 calc R U P A 2
H72F H -0.1270 0.2134 0.1304 0.130 Uiso 0.306(4) 1 calc R U P A 2
C73A C -0.0637(14) -0.0126(9) 0.0936(7) 0.092(3) Uani 0.306(4) 1 d . U P A 2
H73D H -0.1077 -0.0351 0.0459 0.138 Uiso 0.306(4) 1 calc R U P A 2
H73E H -0.1182 -0.0321 0.1291 0.138 Uiso 0.306(4) 1 calc R U P A 2
H73F H 0.0109 -0.0423 0.0927 0.138 Uiso 0.306(4) 1 calc R U P A 2
C74A C 0.0372(12) 0.1466(10) 0.1866(8) 0.0602(16) Uani 0.306(4) 1 d . U P A 2
C75A C -0.0270(12) 0.1859(9) 0.2485(7) 0.092(3) Uani 0.306(4) 1 d . U P A 2
H75D H -0.0913 0.1342 0.2567 0.138 Uiso 0.306(4) 1 calc R U P A 2
H75E H -0.0655 0.2397 0.2406 0.138 Uiso 0.306(4) 1 calc R U P A 2
H75F H 0.0320 0.2106 0.2906 0.138 Uiso 0.306(4) 1 calc R U P A 2
C76A C 0.1263(12) 0.0831(11) 0.2100(8) 0.092(3) Uani 0.306(4) 1 d . U P A 2
H76D H 0.0783 0.0342 0.2309 0.138 Uiso 0.306(4) 1 calc R U P A 2
H76E H 0.1900 0.1259 0.2457 0.138 Uiso 0.306(4) 1 calc R U P A 2
H76F H 0.1661 0.0498 0.1679 0.138 Uiso 0.306(4) 1 calc R U P A 2
C1 C 0.11938(17) 0.60264(14) 0.33782(9) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.09064(19) 0.50354(14) 0.30146(11) 0.0354(4) Uani 1 1 d . . . . .
H2 H 0.0100 0.4770 0.2790 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1786(2) 0.44287(16) 0.29766(11) 0.0406(5) Uani 1 1 d . . . . .
H3 H 0.1577 0.3753 0.2728 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2965(2) 0.48054(16) 0.33001(11) 0.0411(5) Uani 1 1 d . . . . .
H4 H 0.3570 0.4394 0.3268 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3252(2) 0.57795(17) 0.36679(11) 0.0411(5) Uani 1 1 d . . . . .
H5 H 0.4057 0.6038 0.3896 0.049 Uiso 1 1 calc R U . . .
C6 C 0.23765(18) 0.63935(15) 0.37109(10) 0.0356(4) Uani 1 1 d . . . . .
H6 H 0.2588 0.7065 0.3968 0.043 Uiso 1 1 calc R U . . .
C11 C 0.09321(16) 0.80222(13) 0.35516(10) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.08984(19) 0.87052(15) 0.42107(10) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.0418 0.8512 0.4572 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1548(2) 0.96602(16) 0.43524(12) 0.0442(5) Uani 1 1 d . . . . .
H13 H 0.1508 1.0113 0.4804 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2255(2) 0.99464(16) 0.38311(12) 0.0450(5) Uani 1 1 d . . . . .
H14 H 0.2694 1.0600 0.3920 0.054 Uiso 1 1 calc R U . . .
C15 C 0.23182(19) 0.92765(15) 0.31798(11) 0.0364(4) Uani 1 1 d . . . . .
H15 H 0.2821 0.9476 0.2829 0.044 Uiso 1 1 calc R U . . .
C16 C 0.16641(17) 0.83135(13) 0.30216(10) 0.0290(4) Uani 1 1 d . . . . .
C21 C -0.07603(17) 0.67720(13) 0.41910(10) 0.0287(4) Uani 1 1 d . . . . .
C22 C -0.03911(18) 0.62545(15) 0.46575(10) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.0290 0.5920 0.4547 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0996(2) 0.62178(16) 0.52798(11) 0.0389(5) Uani 1 1 d . . . . .
H23 H -0.0729 0.5859 0.5587 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1983(2) 0.67009(16) 0.54518(11) 0.0412(5) Uani 1 1 d . . . . .
H24 H -0.2394 0.6685 0.5879 0.049 Uiso 1 1 calc R U . . .
C25 C -0.23655(19) 0.72095(16) 0.49931(11) 0.0378(5) Uani 1 1 d . . . . .
H25 H -0.3044 0.7544 0.5114 0.045 Uiso 1 1 calc R U . . .
C26 C -0.17924(17) 0.72512(14) 0.43569(10) 0.0296(4) Uani 1 1 d . . . . .
C31 C 0.33461(17) 0.31992(14) 0.07833(10) 0.0300(4) Uani 1 1 d . . . . .
C32 C 0.39401(19) 0.37280(15) 0.03326(10) 0.0344(4) Uani 1 1 d . . . . .
H32 H 0.4770 0.4063 0.0459 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3349(2) 0.37769(16) -0.02967(11) 0.0402(5) Uani 1 1 d . . . . .
H33 H 0.3771 0.4150 -0.0590 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2153(2) 0.32863(17) -0.04961(12) 0.0449(5) Uani 1 1 d . . . . .
H34 H 0.1749 0.3309 -0.0930 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1548(2) 0.27601(17) -0.00552(12) 0.0455(5) Uani 1 1 d . . . . .
H35 H 0.0724 0.2419 -0.0195 0.055 Uiso 1 1 calc R U . . .
C36 C 0.21069(18) 0.27119(15) 0.05899(11) 0.0348(4) Uani 1 1 d . . . . .
C41 C 0.44318(17) 0.19375(14) 0.14615(10) 0.0300(4) Uani 1 1 d . . . . .
C42 C 0.4029(2) 0.12387(15) 0.08126(11) 0.0392(5) Uani 1 1 d . . . . .
H42 H 0.3653 0.1433 0.0437 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4167(2) 0.02676(16) 0.07054(13) 0.0529(6) Uani 1 1 d . . . . .
H43 H 0.3871 -0.0196 0.0263 0.064 Uiso 1 1 calc R U . . .
C44 C 0.4728(3) -0.00272(17) 0.12342(15) 0.0649(8) Uani 1 1 d . . . . .
H44 H 0.4819 -0.0693 0.1162 0.078 Uiso 1 1 calc R U . . .
C45 C 0.5157(2) 0.06522(16) 0.18695(13) 0.0510(6) Uani 1 1 d . . . . .
H45 H 0.5565 0.0448 0.2229 0.061 Uiso 1 1 calc R U . . .
C46 C 0.50148(18) 0.16369(14) 0.20070(10) 0.0339(4) Uani 1 1 d . . . . .
C51 C 0.25956(19) 0.72234(15) 0.11586(10) 0.0351(4) Uani 1 1 d . . . . .
C52 C 0.1832(3) 0.7649(2) 0.06938(13) 0.0639(7) Uani 1 1 d . . . . .
H52A H 0.1726 0.7223 0.0202 0.096 Uiso 1 1 calc R U . . .
H52B H 0.2259 0.8305 0.0690 0.096 Uiso 1 1 calc R U . . .
H52C H 0.1016 0.7693 0.0888 0.096 Uiso 1 1 calc R U . . .
C53 C 0.3828(2) 0.7098(2) 0.08390(14) 0.0584(7) Uani 1 1 d . . . . .
H53A H 0.3701 0.6541 0.0410 0.088 Uiso 1 1 calc R U . . .
H53B H 0.4391 0.6975 0.1193 0.088 Uiso 1 1 calc R U . . .
H53C H 0.4190 0.7696 0.0707 0.088 Uiso 1 1 calc R U . . .
C54 C 0.1903(2) 0.63011(15) 0.13425(11) 0.0398(5) Uani 1 1 d . . . . .
C55 C 0.1004(3) 0.5630(2) 0.07478(14) 0.0691(9) Uani 1 1 d . . . . .
H55A H 0.1446 0.5435 0.0311 0.104 Uiso 1 1 calc R U . . .
H55B H 0.0345 0.5976 0.0652 0.104 Uiso 1 1 calc R U . . .
H55C H 0.0638 0.5044 0.0895 0.104 Uiso 1 1 calc R U . . .
C56 C 0.2773(3) 0.5743(2) 0.16233(14) 0.0705(9) Uani 1 1 d . . . . .
H56A H 0.3247 0.5431 0.1231 0.106 Uiso 1 1 calc R U . . .
H56B H 0.2289 0.5238 0.1817 0.106 Uiso 1 1 calc R U . . .
H56C H 0.3345 0.6198 0.2004 0.106 Uiso 1 1 calc R U . . .
C61 C -0.3736(2) 0.87033(17) 0.35647(13) 0.0458(5) Uani 1 1 d . . . . .
C62 C -0.4871(3) 0.7963(2) 0.3213(2) 0.0943(12) Uani 1 1 d . . . . .
H62A H -0.5222 0.8171 0.2819 0.141 Uiso 1 1 calc R U . . .
H62B H -0.5490 0.7919 0.3569 0.141 Uiso 1 1 calc R U . . .
H62C H -0.4634 0.7319 0.3024 0.141 Uiso 1 1 calc R U . . .
C63 C -0.4093(3) 0.9693(2) 0.38795(15) 0.0667(8) Uani 1 1 d . . . . .
H63A H -0.4346 0.9959 0.3490 0.100 Uiso 1 1 calc R U . . .
H63B H -0.3381 1.0142 0.4164 0.100 Uiso 1 1 calc R U . . .
H63C H -0.4784 0.9620 0.4189 0.100 Uiso 1 1 calc R U . . .
C64 C -0.2640(2) 0.86957(18) 0.30814(12) 0.0484(6) Uani 1 1 d . . . . .
C65 C -0.2968(4) 0.8426(3) 0.22810(15) 0.0963(13) Uani 1 1 d . . . . .
H65A H -0.3365 0.8936 0.2163 0.144 Uiso 1 1 calc R U . . .
H65B H -0.3540 0.7797 0.2140 0.144 Uiso 1 1 calc R U . . .
H65C H -0.2211 0.8372 0.2021 0.144 Uiso 1 1 calc R U . . .
C66 C -0.1685(3) 0.9631(2) 0.3299(2) 0.0815(10) Uani 1 1 d . . . . .
H66A H -0.2044 1.0176 0.3210 0.122 Uiso 1 1 calc R U . . .
H66B H -0.0956 0.9549 0.3017 0.122 Uiso 1 1 calc R U . . .
H66C H -0.1437 0.9774 0.3812 0.122 Uiso 1 1 calc R U . . .
C81 C 0.6383(2) 0.36203(16) 0.36766(11) 0.0399(5) Uani 1 1 d . . . . .
C82 C 0.7597(2) 0.4048(2) 0.34067(14) 0.0596(7) Uani 1 1 d . . . . .
H82A H 0.8228 0.4296 0.3808 0.089 Uiso 1 1 calc R U . . .
H82B H 0.7463 0.4587 0.3204 0.089 Uiso 1 1 calc R U . . .
H82C H 0.7879 0.3535 0.3035 0.089 Uiso 1 1 calc R U . . .
C83 C 0.5888(3) 0.43901(19) 0.42328(14) 0.0609(7) Uani 1 1 d . . . . .
H83A H 0.6419 0.4571 0.4678 0.091 Uiso 1 1 calc R U . . .
H83B H 0.5041 0.4128 0.4328 0.091 Uiso 1 1 calc R U . . .
H83C H 0.5883 0.4971 0.4054 0.091 Uiso 1 1 calc R U . . .
C84 C 0.64649(19) 0.26591(16) 0.38869(10) 0.0378(5) Uani 1 1 d . . . . .
C85 C 0.7704(2) 0.2621(2) 0.42261(13) 0.0539(6) Uani 1 1 d . . . . .
H85A H 0.7912 0.3171 0.4657 0.081 Uiso 1 1 calc R U . . .
H85B H 0.8345 0.2668 0.3883 0.081 Uiso 1 1 calc R U . . .
H85C H 0.7658 0.2001 0.4359 0.081 Uiso 1 1 calc R U . . .
C86 C 0.5425(2) 0.2375(2) 0.43438(13) 0.0548(6) Uani 1 1 d . . . . .
H86A H 0.5546 0.2833 0.4824 0.082 Uiso 1 1 calc R U . . .
H86B H 0.5430 0.1707 0.4384 0.082 Uiso 1 1 calc R U . . .
H86C H 0.4626 0.2402 0.4119 0.082 Uiso 1 1 calc R U . . .
C91 C 0.56570(17) 0.39119(14) 0.16238(10) 0.0297(4) Uani 1 1 d . . . . .
C92 C 0.58615(19) 0.48961(14) 0.20101(11) 0.0354(4) Uani 1 1 d . . . . .
H92 H 0.5199 0.5171 0.2247 0.042 Uiso 1 1 calc R U . . .
C93 C 0.7021(2) 0.54807(15) 0.20536(11) 0.0398(5) Uani 1 1 d . . . . .
H93 H 0.7147 0.6151 0.2319 0.048 Uiso 1 1 calc R U . . .
C94 C 0.7992(2) 0.50903(16) 0.17123(11) 0.0395(5) Uani 1 1 d . . . . .
H94 H 0.8787 0.5488 0.1744 0.047 Uiso 1 1 calc R U . . .
C95 C 0.77995(19) 0.41202(17) 0.13255(11) 0.0425(5) Uani 1 1 d . . . . .
H95 H 0.8465 0.3851 0.1088 0.051 Uiso 1 1 calc R U . . .
C96 C 0.66402(18) 0.35323(15) 0.12790(11) 0.0365(4) Uani 1 1 d . . . . .
H96 H 0.6519 0.2865 0.1009 0.044 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'
O O 0.0106 0.0060 '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'
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 P1 C21 101.94(8) . . ?
C1 P1 C11 101.42(8) . . ?
C21 P1 C11 102.34(8) . . ?
C91 P2 C41 101.82(9) . . ?
C91 P2 C31 102.18(8) . . ?
C41 P2 C31 102.34(8) . . ?
B1 O1 C51 106.70(15) . . ?
B1 O2 C54 106.48(15) . . ?
B2 O3 C61 107.19(16) . . ?
B2 O4 C64 107.11(16) . . ?
B4 O7 C81 106.52(15) . . ?
B4 O8 C84 106.71(16) . . ?
O2 B1 O1 112.85(17) . . ?
O2 B1 C16 126.54(18) . . ?
O1 B1 C16 120.61(18) . . ?
O4 B2 O3 112.62(18) . . ?
O4 B2 C26 127.05(18) . . ?
O3 B2 C26 120.32(18) . . ?
O7 B4 O8 113.13(18) . . ?
O7 B4 C46 127.41(18) . . ?
O8 B4 C46 119.46(18) . . ?
O5 B3 O6 114.9(5) . . ?
O5 B3 C36 120.9(7) . . ?
O6 B3 C36 124.2(7) . . ?
B3 O5 C71 106.6(5) . . ?
B3 O6 C74 105.3(5) . . ?
O5 C71 C73 107.6(4) . . ?
O5 C71 C74 102.3(4) . . ?
C73 C71 C74 119.8(5) . . ?
O5 C71 C72 108.8(4) . . ?
C73 C71 C72 109.6(4) . . ?
C74 C71 C72 108.2(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O6 C74 C75 106.9(4) . . ?
O6 C74 C71 103.2(4) . . ?
C75 C74 C71 118.9(4) . . ?
O6 C74 C76 106.9(3) . . ?
C75 C74 C76 107.6(4) . . ?
C71 C74 C76 112.6(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O6A B3A C36 133(2) . . ?
O6A B3A O5A 104.9(15) . . ?
C36 B3A O5A 121.7(19) . . ?
C71A O5A B3A 110.7(11) . . ?
B3A O6A C74A 115.8(14) . . ?
C73A C71A O5A 112.7(10) . . ?
C73A C71A C74A 120.4(12) . . ?
O5A C71A C74A 104.6(9) . . ?
C73A C71A C72A 110.3(11) . . ?
O5A C71A C72A 106.1(9) . . ?
C74A C71A C72A 101.4(10) . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C71A C73A H73D 109.5 . . ?
C71A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C71A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C75A C74A O6A 110.9(10) . . ?
C75A C74A C71A 123.5(12) . . ?
O6A C74A C71A 101.7(10) . . ?
C75A C74A C76A 106.9(12) . . ?
O6A C74A C76A 101.9(9) . . ?
C71A C74A C76A 109.8(12) . . ?
C74A C75A H75D 109.5 . . ?
C74A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C74A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C74A C76A H76D 109.5 . . ?
C74A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C74A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C6 C1 C2 118.48(18) . . ?
C6 C1 P1 124.46(15) . . ?
C2 C1 P1 116.99(15) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.40(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.26(19) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C11 C16 118.67(17) . . ?
C12 C11 P1 121.70(15) . . ?
C16 C11 P1 119.56(13) . . ?
C13 C12 C11 121.75(19) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.50(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 118.46(17) . . ?
C15 C16 B1 115.65(17) . . ?
C11 C16 B1 125.83(17) . . ?
C22 C21 C26 118.48(17) . . ?
C22 C21 P1 121.70(14) . . ?
C26 C21 P1 119.69(14) . . ?
C23 C22 C21 121.57(18) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.16(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.97(19) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 122.54(19) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 118.24(17) . . ?
C25 C26 B2 115.80(17) . . ?
C21 C26 B2 125.94(17) . . ?
C32 C31 C36 118.45(18) . . ?
C32 C31 P2 121.35(15) . . ?
C36 C31 P2 120.07(14) . . ?
C33 C32 C31 121.66(19) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 122.3(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
B3A C36 C35 115.7(12) . . ?
B3A C36 C31 125.9(12) . . ?
C35 C36 C31 118.38(18) . . ?
C35 C36 B3 116.0(4) . . ?
C31 C36 B3 125.6(4) . . ?
C42 C41 C46 118.37(18) . . ?
C42 C41 P2 121.67(15) . . ?
C46 C41 P2 119.77(14) . . ?
C43 C42 C41 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 122.4(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C41 118.28(18) . . ?
C45 C46 B4 115.23(18) . . ?
C41 C46 B4 126.46(18) . . ?
O1 C51 C53 110.33(17) . . ?
O1 C51 C52 105.86(17) . . ?
C53 C51 C52 109.9(2) . . ?
O1 C51 C54 101.92(15) . . ?
C53 C51 C54 113.89(19) . . ?
C52 C51 C54 114.4(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C54 C55 109.30(18) . . ?
O2 C54 C56 106.67(17) . . ?
C55 C54 C56 111.6(2) . . ?
O2 C54 C51 101.58(15) . . ?
C55 C54 C51 114.4(2) . . ?
C56 C54 C51 112.5(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 C61 C63 107.7(2) . . ?
O3 C61 C62 107.7(2) . . ?
C63 C61 C62 110.1(2) . . ?
O3 C61 C64 101.84(16) . . ?
C63 C61 C64 115.9(2) . . ?
C62 C61 C64 112.8(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C64 C65 107.76(19) . . ?
O4 C64 C66 106.7(2) . . ?
C65 C64 C66 110.2(3) . . ?
O4 C64 C61 102.15(16) . . ?
C65 C64 C61 116.1(2) . . ?
C66 C64 C61 113.2(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C81 C83 108.75(18) . . ?
O7 C81 C82 106.31(17) . . ?
C83 C81 C82 111.5(2) . . ?
O7 C81 C84 101.49(15) . . ?
C83 C81 C84 115.5(2) . . ?
C82 C81 C84 112.35(19) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O8 C84 C85 109.08(17) . . ?
O8 C84 C86 106.32(17) . . ?
C85 C84 C86 110.19(19) . . ?
O8 C84 C81 102.10(15) . . ?
C85 C84 C81 115.26(19) . . ?
C86 C84 C81 113.14(19) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C96 C91 C92 118.33(18) . . ?
C96 C91 P2 124.83(15) . . ?
C92 C91 P2 116.78(14) . . ?
C93 C92 C91 120.83(19) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C94 C93 C92 120.14(19) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C95 C94 C93 119.57(19) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 120.5(2) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 120.60(19) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
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
P1 C1 1.8394(19) . ?
P1 C21 1.8447(19) . ?
P1 C11 1.8483(19) . ?
P2 C91 1.8384(19) . ?
P2 C41 1.843(2) . ?
P2 C31 1.8460(19) . ?
O1 B1 1.368(2) . ?
O1 C51 1.460(2) . ?
O2 B1 1.358(3) . ?
O2 C54 1.470(2) . ?
O3 B2 1.366(3) . ?
O3 C61 1.463(3) . ?
O4 B2 1.351(3) . ?
O4 C64 1.467(2) . ?
O7 B4 1.357(3) . ?
O7 C81 1.477(2) . ?
O8 B4 1.374(3) . ?
O8 C84 1.458(2) . ?
B1 C16 1.565(3) . ?
B2 C26 1.560(3) . ?
B4 C46 1.562(3) . ?
B3 O5 1.338(10) . ?
B3 O6 1.351(11) . ?
B3 C36 1.615(7) . ?
O5 C71 1.465(5) . ?
O6 C74 1.464(5) . ?
C71 C73 1.497(7) . ?
C71 C74 1.520(7) . ?
C71 C72 1.571(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.507(7) . ?
C74 C76 1.530(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
B3A O6A 1.34(3) . ?
B3A C36 1.40(2) . ?
B3A O5A 1.48(3) . ?
O5A C71A 1.440(13) . ?
O6A C74A 1.474(14) . ?
C71A C73A 1.418(16) . ?
C71A C74A 1.550(19) . ?
C71A C72A 1.623(17) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A C75A 1.432(16) . ?
C74A C76A 1.572(17) . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C1 C6 1.392(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H15 0.9500 . ?
C21 C22 1.397(3) . ?
C21 C26 1.417(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.415(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C41 C42 1.398(3) . ?
C41 C46 1.414(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(3) . ?
C45 H45 0.9500 . ?
C51 C53 1.511(3) . ?
C51 C52 1.516(3) . ?
C51 C54 1.537(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.513(3) . ?
C54 C56 1.515(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C63 1.510(3) . ?
C61 C62 1.514(4) . ?
C61 C64 1.533(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.513(3) . ?
C64 C66 1.515(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C81 C83 1.507(3) . ?
C81 C82 1.527(3) . ?
C81 C84 1.547(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.510(3) . ?
C84 C86 1.518(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C96 1.389(3) . ?
C91 C92 1.394(3) . ?
C92 C93 1.388(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.390(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C54 O2 B1 O1 12.1(2) . . . . ?
C54 O2 B1 C16 -167.30(18) . . . . ?
C51 O1 B1 O2 9.5(2) . . . . ?
C51 O1 B1 C16 -171.00(16) . . . . ?
C64 O4 B2 O3 10.8(2) . . . . ?
C64 O4 B2 C26 -169.6(2) . . . . ?
C61 O3 B2 O4 9.4(2) . . . . ?
C61 O3 B2 C26 -170.18(18) . . . . ?
C81 O7 B4 O8 11.7(2) . . . . ?
C81 O7 B4 C46 -167.7(2) . . . . ?
C84 O8 B4 O7 9.5(2) . . . . ?
C84 O8 B4 C46 -170.96(18) . . . . ?
O6 B3 O5 C71 6.2(10) . . . . ?
C36 B3 O5 C71 -172.6(7) . . . . ?
O5 B3 O6 C74 12.1(10) . . . . ?
C36 B3 O6 C74 -169.1(8) . . . . ?
B3 O5 C71 C73 -147.9(7) . . . . ?
B3 O5 C71 C74 -20.8(7) . . . . ?
B3 O5 C71 C72 93.5(7) . . . . ?
B3 O6 C74 C75 -150.3(7) . . . . ?
B3 O6 C74 C71 -24.2(7) . . . . ?
B3 O6 C74 C76 94.8(7) . . . . ?
O5 C71 C74 O6 27.1(4) . . . . ?
C73 C71 C74 O6 145.9(4) . . . . ?
C72 C71 C74 O6 -87.7(4) . . . . ?
O5 C71 C74 C75 145.1(4) . . . . ?
C73 C71 C74 C75 -96.1(6) . . . . ?
C72 C71 C74 C75 30.4(6) . . . . ?
O5 C71 C74 C76 -87.8(4) . . . . ?
C73 C71 C74 C76 31.0(6) . . . . ?
C72 C71 C74 C76 157.5(4) . . . . ?
O6A B3A O5A C71A 8(3) . . . . ?
C36 B3A O5A C71A -170(2) . . . . ?
C36 B3A O6A C74A -179(3) . . . . ?
O5A B3A O6A C74A 2(3) . . . . ?
B3A O5A C71A C73A -147.1(17) . . . . ?
B3A O5A C71A C74A -14.6(18) . . . . ?
B3A O5A C71A C72A 92.1(17) . . . . ?
B3A O6A C74A C75A -143.7(19) . . . . ?
B3A O6A C74A C71A -11(2) . . . . ?
B3A O6A C74A C76A 102.8(19) . . . . ?
C73A C71A C74A C75A -92.4(17) . . . . ?
O5A C71A C74A C75A 139.7(12) . . . . ?
C72A C71A C74A C75A 29.5(15) . . . . ?
C73A C71A C74A O6A 142.4(11) . . . . ?
O5A C71A C74A O6A 14.5(12) . . . . ?
C72A C71A C74A O6A -95.6(9) . . . . ?
C73A C71A C74A C76A 35.1(16) . . . . ?
O5A C71A C74A C76A -92.8(11) . . . . ?
C72A C71A C74A C76A 157.1(9) . . . . ?
C21 P1 C1 C6 -87.10(17) . . . . ?
C11 P1 C1 C6 18.29(18) . . . . ?
C21 P1 C1 C2 96.16(15) . . . . ?
C11 P1 C1 C2 -158.45(15) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
P1 C1 C2 C3 176.11(15) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
P1 C1 C6 C5 -175.71(15) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C1 P1 C11 C12 -107.97(16) . . . . ?
C21 P1 C11 C12 -2.88(18) . . . . ?
C1 P1 C11 C16 74.90(15) . . . . ?
C21 P1 C11 C16 179.99(14) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
P1 C11 C12 C13 -176.24(16) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C14 C15 C16 B1 -178.29(19) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
P1 C11 C16 C15 176.88(14) . . . . ?
C12 C11 C16 B1 176.85(18) . . . . ?
P1 C11 C16 B1 -5.9(3) . . . . ?
O2 B1 C16 C15 -169.63(19) . . . . ?
O1 B1 C16 C15 11.0(3) . . . . ?
O2 B1 C16 C11 13.1(3) . . . . ?
O1 B1 C16 C11 -166.30(17) . . . . ?
C1 P1 C21 C22 -1.72(18) . . . . ?
C11 P1 C21 C22 -106.40(16) . . . . ?
C1 P1 C21 C26 -177.56(15) . . . . ?
C11 P1 C21 C26 77.76(16) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
P1 C21 C22 C23 -177.10(16) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 -1.7(3) . . . . ?
C24 C25 C26 B2 179.4(2) . . . . ?
C22 C21 C26 C25 2.1(3) . . . . ?
P1 C21 C26 C25 178.07(15) . . . . ?
C22 C21 C26 B2 -179.06(18) . . . . ?
P1 C21 C26 B2 -3.1(3) . . . . ?
O4 B2 C26 C25 -172.8(2) . . . . ?
O3 B2 C26 C25 6.7(3) . . . . ?
O4 B2 C26 C21 8.3(3) . . . . ?
O3 B2 C26 C21 -172.15(19) . . . . ?
C91 P2 C31 C32 -4.32(18) . . . . ?
C41 P2 C31 C32 -109.48(16) . . . . ?
C91 P2 C31 C36 179.93(15) . . . . ?
C41 P2 C31 C36 74.76(17) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
P2 C31 C32 C33 -176.38(15) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
O6A B3A C36 C35 -144(3) . . . . ?
O5A B3A C36 C35 34(3) . . . . ?
O6A B3A C36 C31 38(4) . . . . ?
O5A B3A C36 C31 -143.9(17) . . . . ?
C34 C35 C36 B3A 179.9(15) . . . . ?
C34 C35 C36 C31 -1.7(3) . . . . ?
C34 C35 C36 B3 179.0(5) . . . . ?
C32 C31 C36 B3A -180.0(17) . . . . ?
P2 C31 C36 B3A -4.1(17) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
P2 C31 C36 C35 177.70(16) . . . . ?
C32 C31 C36 B3 -179.0(5) . . . . ?
P2 C31 C36 B3 -3.2(6) . . . . ?
O5 B3 C36 C35 3.3(11) . . . . ?
O6 B3 C36 C35 -175.3(8) . . . . ?
O5 B3 C36 C31 -175.8(6) . . . . ?
O6 B3 C36 C31 5.5(13) . . . . ?
C91 P2 C41 C42 -110.04(17) . . . . ?
C31 P2 C41 C42 -4.58(18) . . . . ?
C91 P2 C41 C46 75.16(16) . . . . ?
C31 P2 C41 C46 -179.39(15) . . . . ?
C46 C41 C42 C43 1.4(3) . . . . ?
P2 C41 C42 C43 -173.44(18) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C44 C45 C46 C41 -1.4(4) . . . . ?
C44 C45 C46 B4 -179.4(2) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
P2 C41 C46 C45 174.85(17) . . . . ?
C42 C41 C46 B4 177.60(19) . . . . ?
P2 C41 C46 B4 -7.4(3) . . . . ?
O7 B4 C46 C45 -174.7(2) . . . . ?
O8 B4 C46 C45 5.9(3) . . . . ?
O7 B4 C46 C41 7.5(3) . . . . ?
O8 B4 C46 C41 -171.92(19) . . . . ?
B1 O1 C51 C53 -146.96(19) . . . . ?
B1 O1 C51 C52 94.2(2) . . . . ?
B1 O1 C51 C54 -25.65(19) . . . . ?
B1 O2 C54 C55 -148.3(2) . . . . ?
B1 O2 C54 C56 90.9(2) . . . . ?
B1 O2 C54 C51 -27.1(2) . . . . ?
O1 C51 C54 O2 31.54(19) . . . . ?
C53 C51 C54 O2 150.35(18) . . . . ?
C52 C51 C54 O2 -82.2(2) . . . . ?
O1 C51 C54 C55 149.17(18) . . . . ?
C53 C51 C54 C55 -92.0(2) . . . . ?
C52 C51 C54 C55 35.5(3) . . . . ?
O1 C51 C54 C56 -82.15(19) . . . . ?
C53 C51 C54 C56 36.7(2) . . . . ?
C52 C51 C54 C56 164.13(19) . . . . ?
B2 O3 C61 C63 -146.7(2) . . . . ?
B2 O3 C61 C62 94.6(2) . . . . ?
B2 O3 C61 C64 -24.2(2) . . . . ?
B2 O4 C64 C65 -147.9(2) . . . . ?
B2 O4 C64 C66 93.8(2) . . . . ?
B2 O4 C64 C61 -25.1(2) . . . . ?
O3 C61 C64 O4 29.4(2) . . . . ?
C63 C61 C64 O4 145.9(2) . . . . ?
C62 C61 C64 O4 -85.8(2) . . . . ?
O3 C61 C64 C65 146.3(2) . . . . ?
C63 C61 C64 C65 -97.2(3) . . . . ?
C62 C61 C64 C65 31.1(3) . . . . ?
O3 C61 C64 C66 -84.9(2) . . . . ?
C63 C61 C64 C66 31.7(3) . . . . ?
C62 C61 C64 C66 159.9(2) . . . . ?
B4 O7 C81 C83 -148.5(2) . . . . ?
B4 O7 C81 C82 91.3(2) . . . . ?
B4 O7 C81 C84 -26.3(2) . . . . ?
B4 O8 C84 C85 -147.66(19) . . . . ?
B4 O8 C84 C86 93.5(2) . . . . ?
B4 O8 C84 C81 -25.3(2) . . . . ?
O7 C81 C84 O8 30.90(18) . . . . ?
C83 C81 C84 O8 148.32(18) . . . . ?
C82 C81 C84 O8 -82.3(2) . . . . ?
O7 C81 C84 C85 148.99(18) . . . . ?
C83 C81 C84 C85 -93.6(2) . . . . ?
C82 C81 C84 C85 35.8(3) . . . . ?
O7 C81 C84 C86 -82.9(2) . . . . ?
C83 C81 C84 C86 34.5(3) . . . . ?
C82 C81 C84 C86 163.90(19) . . . . ?
C41 P2 C91 C96 22.07(19) . . . . ?
C31 P2 C91 C96 -83.50(18) . . . . ?
C41 P2 C91 C92 -155.11(15) . . . . ?
C31 P2 C91 C92 99.32(16) . . . . ?
C96 C91 C92 C93 -0.5(3) . . . . ?
P2 C91 C92 C93 176.90(15) . . . . ?
C91 C92 C93 C94 0.0(3) . . . . ?
C92 C93 C94 C95 0.4(3) . . . . ?
C93 C94 C95 C96 -0.3(3) . . . . ?
C92 C91 C96 C95 0.6(3) . . . . ?
P2 C91 C96 C95 -176.55(16) . . . . ?
C94 C95 C96 C91 -0.2(3) . . . . ?
