#------------------------------------------------------------------------------
#$Date: 2021-11-16 01:22:28 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565234.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_1565234
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            'C42 H59 B2 O4 P'
_chemical_formula_weight         680.48
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.766(7)
_cell_angle_beta                 96.231(14)
_cell_angle_gamma                104.461(9)
_cell_formula_units_Z            2
_cell_length_a                   10.542(8)
_cell_length_b                   10.722(8)
_cell_length_c                   17.445(14)
_cell_measurement_reflns_used    7333
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.38
_cell_volume                     1876(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.044
_diffrn_reflns_theta_min         1.984
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0430
_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)+(0.0450P)²+0.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7177
_reflns_number_total             8919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05135k2.cif
_cod_data_source_block           3_H2O
_cod_original_cell_volume        1877(3)
_cod_database_code               1565234
_shelx_shelxl_version_number     2014/7
_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   0.986
_shelx_estimated_absorpt_t_max   0.989
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 0.44792(3) 0.40811(3) 0.76230(2) 0.01272(8) Uani 1 1 d . . . . .
C1 C 0.38927(13) 0.37140(13) 0.85182(8) 0.0156(3) Uani 1 1 d . . . . .
O1 O 0.55372(9) 0.33708(9) 0.74173(5) 0.0151(2) Uani 1 1 d . . . . .
B1 B 0.70569(15) 0.43522(15) 0.74859(9) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.41532(10) 0.12255(10) 0.64024(6) 0.0177(2) Uani 1 1 d . . . . .
H2A H 0.4711(13) 0.1847(18) 0.6721(10) 0.027 Uiso 1 1 calc R U . . .
C2 C 0.26981(15) 0.39280(16) 0.86888(9) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.2135 0.4176 0.8307 0.028 Uiso 1 1 calc R U . . .
B2 B 0.26673(15) 0.11205(15) 0.66107(10) 0.0165(3) Uani 1 1 d . . . . .
O3 O 0.45240(12) 0.17580(11) 0.50361(6) 0.0301(3) Uani 1 1 d . . . . .
C3 C 0.23345(17) 0.37757(18) 0.94233(10) 0.0306(4) Uani 1 1 d . . . . .
H3 H 0.1523 0.3926 0.9544 0.037 Uiso 1 1 calc R U . . .
C5 C 0.43362(15) 0.31814(15) 0.98056(9) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.4887 0.2912 1.0185 0.029 Uiso 1 1 calc R U . . .
C4 C 0.31526(17) 0.34067(16) 0.99763(9) 0.0282(3) Uani 1 1 d . . . . .
H4 H 0.2901 0.3307 1.0477 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47152(14) 0.33498(14) 0.90805(8) 0.0202(3) Uani 1 1 d . . . . .
H6 H 0.5537 0.3217 0.8967 0.024 Uiso 1 1 calc R U . . .
C12 C 0.50446(14) 0.68208(14) 0.81051(8) 0.0185(3) Uani 1 1 d . . . . .
H12 H 0.4144 0.6744 0.8163 0.022 Uiso 1 1 calc R U . . .
C11 C 0.54567(13) 0.57278(13) 0.78307(8) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.59764(16) 0.80161(14) 0.82911(8) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.5721 0.8777 0.8469 0.027 Uiso 1 1 calc R U . . .
C14 C 0.72912(16) 0.80894(14) 0.82137(9) 0.0235(3) Uani 1 1 d . . . . .
H14 H 0.7931 0.8910 0.8337 0.028 Uiso 1 1 calc R U . . .
C16 C 0.67805(13) 0.57504(14) 0.77600(8) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.76888(14) 0.69893(14) 0.79605(8) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.8597 0.7074 0.7921 0.025 Uiso 1 1 calc R U . . .
C21 C 0.31549(13) 0.37924(13) 0.68231(8) 0.0137(3) Uani 1 1 d . . . . .
C22 C 0.29752(14) 0.49292(13) 0.65520(8) 0.0167(3) Uani 1 1 d . . . . .
H22 H 0.3497 0.5755 0.6814 0.020 Uiso 1 1 calc R U . . .
C23 C 0.20498(14) 0.48676(14) 0.59098(8) 0.0197(3) Uani 1 1 d . . . . .
H23 H 0.1934 0.5641 0.5731 0.024 Uiso 1 1 calc R U . . .
C24 C 0.13006(14) 0.36604(14) 0.55358(9) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.0655 0.3598 0.5099 0.025 Uiso 1 1 calc R U . . .
C25 C 0.14890(14) 0.25356(14) 0.57976(8) 0.0184(3) Uani 1 1 d . . . . .
H25 H 0.0961 0.1720 0.5525 0.022 Uiso 1 1 calc R U . . .
C26 C 0.24137(13) 0.25298(13) 0.64421(8) 0.0149(3) Uani 1 1 d . . . . .
C31 C 0.75883(14) 0.41769(14) 0.66573(8) 0.0189(3) Uani 1 1 d . . . . .
H31 H 0.6991 0.4438 0.6258 0.023 Uiso 1 1 calc R U . . .
C32 C 0.75788(15) 0.27507(15) 0.63961(9) 0.0244(3) Uani 1 1 d . . . . .
H32A H 0.6648 0.2231 0.6242 0.029 Uiso 1 1 calc R U . . .
H32B H 0.8027 0.2714 0.5927 0.029 Uiso 1 1 calc R U . . .
H80 H 0.425(2) 0.142(2) 0.5892(14) 0.056(7) Uiso 1 1 d . . . . .
C33 C 0.82449(16) 0.21090(16) 0.70072(10) 0.0300(4) Uani 1 1 d . . . . .
H33A H 0.9216 0.2408 0.7022 0.036 Uiso 1 1 calc R U . . .
H33B H 0.7974 0.1154 0.6842 0.036 Uiso 1 1 calc R U . . .
C34 C 0.79115(16) 0.24032(16) 0.78342(10) 0.0280(4) Uani 1 1 d . . . . .
H34A H 0.7004 0.1875 0.7857 0.034 Uiso 1 1 calc R U . . .
H34B H 0.8526 0.2125 0.8206 0.034 Uiso 1 1 calc R U . . .
C35 C 0.79942(14) 0.38417(15) 0.81015(9) 0.0205(3) Uani 1 1 d . . . . .
H35 H 0.7671 0.3918 0.8619 0.025 Uiso 1 1 calc R U . . .
C36 C 0.94108(14) 0.47419(17) 0.81866(9) 0.0262(3) Uani 1 1 d . . . . .
H36A H 1.0010 0.4371 0.8511 0.031 Uiso 1 1 calc R U . . .
H36B H 0.9422 0.5600 0.8472 0.031 Uiso 1 1 calc R U . . .
C37 C 0.99742(15) 0.49617(17) 0.74167(10) 0.0276(3) Uani 1 1 d . . . . .
H37A H 1.0729 0.5752 0.7523 0.033 Uiso 1 1 calc R U . . .
H37B H 1.0323 0.4215 0.7245 0.033 Uiso 1 1 calc R U . . .
C38 C 0.89847(14) 0.51194(16) 0.67395(9) 0.0234(3) Uani 1 1 d . . . . .
H38A H 0.9349 0.4985 0.6246 0.028 Uiso 1 1 calc R U . . .
H38B H 0.8905 0.6025 0.6816 0.028 Uiso 1 1 calc R U . . .
C41 C 0.16922(14) -0.01525(13) 0.60516(9) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.1629 0.0035 0.5503 0.025 Uiso 1 1 calc R U . . .
C42 C 0.22824(17) -0.13280(15) 0.60878(10) 0.0294(4) Uani 1 1 d . . . . .
H42A H 0.1653 -0.2105 0.5768 0.035 Uiso 1 1 calc R U . . .
H42B H 0.3109 -0.1155 0.5851 0.035 Uiso 1 1 calc R U . . .
C43 C 0.25893(19) -0.16387(15) 0.69108(11) 0.0336(4) Uani 1 1 d . . . . .
H43A H 0.3183 -0.2223 0.6895 0.040 Uiso 1 1 calc R U . . .
H43B H 0.1754 -0.2121 0.7071 0.040 Uiso 1 1 calc R U . . .
C44 C 0.32389(17) -0.04437(15) 0.75342(10) 0.0269(3) Uani 1 1 d . . . . .
H44A H 0.4199 -0.0183 0.7502 0.032 Uiso 1 1 calc R U . . .
H44B H 0.3137 -0.0709 0.8054 0.032 Uiso 1 1 calc R U . . .
C45 C 0.26977(14) 0.07632(14) 0.74829(9) 0.0197(3) Uani 1 1 d . . . . .
H45 H 0.3313 0.1516 0.7844 0.024 Uiso 1 1 calc R U . . .
C46 C 0.12973(16) 0.05992(16) 0.77051(10) 0.0271(3) Uani 1 1 d . . . . .
H46A H 0.1306 0.0395 0.8244 0.033 Uiso 1 1 calc R U . . .
H46B H 0.1065 0.1438 0.7701 0.033 Uiso 1 1 calc R U . . .
C47 C 0.02235(16) -0.04661(17) 0.71655(10) 0.0321(4) Uani 1 1 d . . . . .
H47A H -0.0655 -0.0383 0.7278 0.038 Uiso 1 1 calc R U . . .
H47B H 0.0303 -0.1327 0.7283 0.038 Uiso 1 1 calc R U . . .
C48 C 0.02915(15) -0.04198(15) 0.62946(10) 0.0267(3) Uani 1 1 d . . . . .
H48A H -0.0118 0.0265 0.6138 0.032 Uiso 1 1 calc R U . . .
H48B H -0.0251 -0.1263 0.5997 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4675(2) 0.30809(17) 0.48826(10) 0.0379(4) Uani 1 1 d . . . . .
H51A H 0.5612 0.3505 0.4850 0.045 Uiso 1 1 calc R U . . .
H51B H 0.4379 0.3598 0.5302 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3824(2) 0.29767(19) 0.41148(11) 0.0413(5) Uani 1 1 d . . . . .
H52A H 0.4219 0.3669 0.3816 0.050 Uiso 1 1 calc R U . A 1
H52B H 0.2921 0.3030 0.4192 0.050 Uiso 1 1 calc R U . A 1
C53 C 0.3803(2) 0.1641(2) 0.37069(12) 0.0376(6) Uani 0.918(6) 1 d . U P B 1
H53A H 0.3010 0.1282 0.3309 0.045 Uiso 0.918(6) 1 calc R U P B 1
H53B H 0.4607 0.1670 0.3456 0.045 Uiso 0.918(6) 1 calc R U P B 1
C54 C 0.316(3) 0.173(2) 0.3985(14) 0.038(5) Uani 0.082(6) 1 d . U P B 2
H54A H 0.3016 0.1434 0.3416 0.046 Uiso 0.082(6) 1 calc R U P B 2
H54B H 0.2279 0.1660 0.4151 0.046 Uiso 0.082(6) 1 calc R U P B 2
C55 C 0.37674(19) 0.08611(17) 0.43671(9) 0.0324(4) Uani 1 1 d . . . . .
H55A H 0.2845 0.0505 0.4459 0.039 Uiso 1 1 calc R U . B 1
H55B H 0.4167 0.0129 0.4252 0.039 Uiso 1 1 calc R U . B 1
O61 O 0.6747(13) 0.1767(13) 1.0441(6) 0.0614(19) Uani 0.561(8) 1 d . U P C 1
C62 C 0.7976(8) 0.2580(8) 1.0769(4) 0.0518(15) Uani 0.561(8) 1 d . U P C 1
H62A H 0.8029 0.2784 1.1341 0.062 Uiso 0.561(8) 1 calc R U P C 1
H62B H 0.8155 0.3404 1.0547 0.062 Uiso 0.561(8) 1 calc R U P C 1
C63 C 0.8943(4) 0.1806(4) 1.0559(3) 0.0460(11) Uani 0.561(8) 1 d . U P C 1
H63A H 0.9355 0.1540 1.1029 0.055 Uiso 0.561(8) 1 calc R U P C 1
H63B H 0.9648 0.2318 1.0303 0.055 Uiso 0.561(8) 1 calc R U P C 1
C64 C 0.8063(8) 0.0590(8) 0.9984(7) 0.0669(17) Uani 0.561(8) 1 d . U P C 1
H64A H 0.8083 0.0738 0.9436 0.080 Uiso 0.561(8) 1 calc R U P C 1
H64B H 0.8364 -0.0198 1.0056 0.080 Uiso 0.561(8) 1 calc R U P C 1
C65 C 0.6805(7) 0.0469(7) 1.0187(4) 0.0681(16) Uani 0.561(8) 1 d . U P C 1
H65A H 0.6665 -0.0067 1.0611 0.082 Uiso 0.561(8) 1 calc R U P C 1
H65B H 0.6120 0.0055 0.9732 0.082 Uiso 0.561(8) 1 calc R U P C 1
O71 O 0.6677(16) 0.1662(14) 1.0579(7) 0.0401(13) Uani 0.439(8) 1 d . U P C 2
C72 C 0.7953(12) 0.2635(10) 1.0495(5) 0.0538(18) Uani 0.439(8) 1 d . U P C 2
H72A H 0.7711 0.3259 1.0168 0.065 Uiso 0.439(8) 1 calc R U P C 2
H72B H 0.8327 0.3134 1.1020 0.065 Uiso 0.439(8) 1 calc R U P C 2
C73 C 0.8864(7) 0.2266(8) 1.0220(5) 0.0616(17) Uani 0.439(8) 1 d . U P C 2
H73A H 0.9664 0.2495 1.0616 0.074 Uiso 0.439(8) 1 calc R U P C 2
H73B H 0.9087 0.2696 0.9762 0.074 Uiso 0.439(8) 1 calc R U P C 2
C74 C 0.8411(10) 0.0860(11) 0.9991(9) 0.0646(19) Uani 0.439(8) 1 d . U P C 2
H74A H 0.8660 0.0379 1.0408 0.078 Uiso 0.439(8) 1 calc R U P C 2
H74B H 0.8717 0.0564 0.9502 0.078 Uiso 0.439(8) 1 calc R U P C 2
C75 C 0.6857(8) 0.0784(7) 0.9874(5) 0.0569(16) Uani 0.439(8) 1 d . U P C 2
H75A H 0.6600 0.1100 0.9385 0.068 Uiso 0.439(8) 1 calc R U P C 2
H75B H 0.6318 -0.0121 0.9857 0.068 Uiso 0.439(8) 1 calc R U P C 2
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'
O O 0.0106 0.0060 '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
O1 P1 C11 100.82(8) . . ?
O1 P1 C1 112.19(6) . . ?
C11 P1 C1 105.48(7) . . ?
O1 P1 C21 111.50(7) . . ?
C11 P1 C21 113.52(7) . . ?
C1 P1 C21 112.65(8) . . ?
C2 C1 C6 119.98(14) . . ?
C2 C1 P1 120.62(11) . . ?
C6 C1 P1 119.02(12) . . ?
P1 O1 B1 114.19(10) . . ?
C31 B1 C35 106.79(12) . . ?
C31 B1 C16 116.47(12) . . ?
C35 B1 C16 116.74(12) . . ?
C31 B1 O1 109.13(11) . . ?
C35 B1 O1 106.63(12) . . ?
C16 B1 O1 100.32(11) . . ?
C1 C2 C3 119.55(14) . . ?
C45 B2 C41 105.69(12) . . ?
C45 B2 O2 105.29(11) . . ?
C41 B2 O2 106.88(12) . . ?
C45 B2 C26 119.52(12) . . ?
C41 B2 C26 115.10(13) . . ?
O2 B2 C26 103.28(10) . . ?
C55 O3 C51 109.50(13) . . ?
C4 C3 C2 120.11(15) . . ?
C4 C5 C6 119.81(14) . . ?
C3 C4 C5 120.46(15) . . ?
C5 C6 C1 120.08(14) . . ?
C13 C12 C11 118.66(14) . . ?
C12 C11 C16 124.10(13) . . ?
C12 C11 P1 126.97(12) . . ?
C16 C11 P1 108.56(10) . . ?
C12 C13 C14 119.17(14) . . ?
C15 C14 C13 121.41(14) . . ?
C11 C16 C15 114.86(13) . . ?
C11 C16 B1 116.06(12) . . ?
C15 C16 B1 129.04(13) . . ?
C14 C15 C16 121.75(15) . . ?
C22 C21 C26 121.52(13) . . ?
C22 C21 P1 114.22(10) . . ?
C26 C21 P1 124.05(10) . . ?
C23 C22 C21 121.25(13) . . ?
C24 C23 C22 118.65(13) . . ?
C23 C24 C25 120.14(14) . . ?
C24 C25 C26 124.07(13) . . ?
C25 C26 C21 114.36(12) . . ?
C25 C26 B2 118.38(12) . . ?
C21 C26 B2 126.76(13) . . ?
C32 C31 C38 112.42(13) . . ?
C32 C31 B1 111.46(12) . . ?
C38 C31 B1 107.58(12) . . ?
C33 C32 C31 115.48(13) . . ?
C32 C33 C34 114.19(13) . . ?
C35 C34 C33 114.58(13) . . ?
C34 C35 C36 113.23(13) . . ?
C34 C35 B1 110.07(12) . . ?
C36 C35 B1 108.00(13) . . ?
C35 C36 C37 115.87(13) . . ?
C38 C37 C36 115.50(13) . . ?
C37 C38 C31 114.56(13) . . ?
C42 C41 C48 112.25(13) . . ?
C42 C41 B2 109.72(13) . . ?
C48 C41 B2 109.64(12) . . ?
C43 C42 C41 114.57(14) . . ?
C42 C43 C44 114.89(14) . . ?
C43 C44 C45 116.27(14) . . ?
C46 C45 C44 114.31(13) . . ?
C46 C45 B2 107.87(12) . . ?
C44 C45 B2 110.10(12) . . ?
C47 C46 C45 114.20(14) . . ?
C46 C47 C48 113.82(13) . . ?
C47 C48 C41 115.99(13) . . ?
O3 C51 C52 105.92(14) . . ?
C54 C52 C51 102.3(10) . . ?
C51 C52 C53 102.73(15) . . ?
C55 C53 C52 102.32(17) . . ?
C52 C54 C55 116.3(17) . . ?
O3 C55 C54 99.3(9) . . ?
O3 C55 C53 105.45(16) . . ?
C62 O61 C65 112.4(11) . . ?
O61 C62 C63 104.2(8) . . ?
C62 C63 C64 103.7(5) . . ?
C65 C64 C63 103.7(6) . . ?
C64 C65 O61 105.5(8) . . ?
C72 O71 C75 89.1(9) . . ?
C73 C72 O71 120.8(11) . . ?
C72 C73 C74 107.9(8) . . ?
C73 C74 C75 95.8(8) . . ?
O71 C75 C74 104.6(10) . . ?
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 O1 1.5491(13) . ?
P1 C11 1.7805(18) . ?
P1 C1 1.7913(18) . ?
P1 C21 1.8033(17) . ?
C1 C2 1.392(2) . ?
C1 C6 1.393(2) . ?
O1 B1 1.666(2) . ?
B1 C31 1.613(2) . ?
B1 C35 1.615(2) . ?
B1 C16 1.625(2) . ?
O2 B2 1.626(2) . ?
C2 C3 1.393(2) . ?
B2 C45 1.611(2) . ?
B2 C41 1.624(2) . ?
B2 C26 1.653(2) . ?
O3 C55 1.440(2) . ?
O3 C51 1.447(2) . ?
C3 C4 1.382(2) . ?
C5 C4 1.385(2) . ?
C5 C6 1.386(2) . ?
C12 C13 1.385(2) . ?
C12 C11 1.400(2) . ?
C11 C16 1.409(2) . ?
C13 C14 1.391(2) . ?
C14 C15 1.388(2) . ?
C16 C15 1.409(2) . ?
C21 C22 1.406(2) . ?
C21 C26 1.425(2) . ?
C22 C23 1.387(2) . ?
C23 C24 1.380(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.408(2) . ?
C31 C32 1.541(2) . ?
C31 C38 1.545(2) . ?
C32 C33 1.534(2) . ?
C33 C34 1.537(3) . ?
C34 C35 1.536(2) . ?
C35 C36 1.543(2) . ?
C36 C37 1.546(2) . ?
C37 C38 1.543(2) . ?
C41 C42 1.543(2) . ?
C41 C48 1.548(2) . ?
C42 C43 1.531(3) . ?
C43 C44 1.538(2) . ?
C44 C45 1.547(2) . ?
C45 C46 1.540(2) . ?
C46 C47 1.530(2) . ?
C47 C48 1.535(3) . ?
C51 C52 1.505(3) . ?
C52 C54 1.32(2) . ?
C52 C53 1.516(3) . ?
C53 C55 1.499(3) . ?
C54 C55 1.44(3) . ?
O61 C62 1.387(16) . ?
O61 C65 1.429(16) . ?
C62 C63 1.514(10) . ?
C63 C64 1.566(8) . ?
C64 C65 1.388(11) . ?
O71 C72 1.52(2) . ?
O71 C75 1.518(18) . ?
C72 C73 1.247(13) . ?
C73 C74 1.455(12) . ?
C74 C75 1.609(14) . ?
