#------------------------------------------------------------------------------
#$Date: 2021-11-16 01:22:28 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565237.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_1565237
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            'C38 H49 B2 O2 P'
_chemical_formula_weight         590.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 102.039(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.020(8)
_cell_length_b                   15.571(12)
_cell_length_c                   21.243(17)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.36
_cell_volume                     3241(4)
_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 0.931
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39296
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.319
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0456
_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)+(0.0564P)²+1.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6906
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05135k2.cif
_cod_data_source_block           3
_cod_original_cell_volume        3242(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565237
_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   0.967
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
B1 B 0.28980(15) 0.24596(10) 0.60011(7) 0.0209(3) Uani 1 1 d . . . . .
B2 B 0.23473(16) 0.35363(10) 0.83407(7) 0.0222(3) Uani 1 1 d . . . . .
P1 P 0.38289(3) 0.25685(2) 0.72659(2) 0.01857(9) Uani 1 1 d . . . . .
O1 O 0.26409(9) 0.27628(7) 0.67022(4) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.33457(14) 0.17669(9) 0.77814(6) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.41738(17) 0.15837(10) 0.83792(7) 0.0322(3) Uani 1 1 d . . . . .
H2 H 0.4956 0.1926 0.8539 0.039 Uiso 1 1 calc R U . . .
C3 C 0.38549(19) 0.09012(11) 0.87409(8) 0.0411(4) Uani 1 1 d . . . . .
H3 H 0.4422 0.0775 0.9147 0.049 Uiso 1 1 calc R U . . .
C4 C 0.27134(19) 0.04048(10) 0.85105(9) 0.0376(4) Uani 1 1 d . . . . .
H4 H 0.2498 -0.0061 0.8760 0.045 Uiso 1 1 calc R U . . .
C5 C 0.18841(17) 0.05820(10) 0.79193(8) 0.0320(3) Uani 1 1 d . . . . .
H5 H 0.1098 0.0240 0.7765 0.038 Uiso 1 1 calc R U . . .
C6 C 0.21984(15) 0.12584(9) 0.75508(7) 0.0266(3) Uani 1 1 d . . . . .
H6 H 0.1634 0.1376 0.7142 0.032 Uiso 1 1 calc R U . . .
C21 C 0.50767(13) 0.21791(9) 0.68502(7) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.45035(14) 0.21984(9) 0.61883(6) 0.0214(3) Uani 1 1 d . . . . .
C23 C 0.53930(15) 0.19607(10) 0.57864(7) 0.0283(3) Uani 1 1 d . . . . .
H23 H 0.5067 0.1964 0.5333 0.034 Uiso 1 1 calc R U . . .
C24 C 0.67332(15) 0.17211(10) 0.60340(8) 0.0319(3) Uani 1 1 d . . . . .
H24 H 0.7310 0.1576 0.5747 0.038 Uiso 1 1 calc R U . . .
C25 C 0.72465(15) 0.16896(10) 0.66934(8) 0.0322(3) Uani 1 1 d . . . . .
H25 H 0.8160 0.1512 0.6857 0.039 Uiso 1 1 calc R U . . .
C26 C 0.64138(14) 0.19203(10) 0.71102(7) 0.0280(3) Uani 1 1 d . . . . .
H26 H 0.6744 0.1903 0.7563 0.034 Uiso 1 1 calc R U . . .
C31 C 0.44873(13) 0.34685(8) 0.77660(6) 0.0187(2) Uani 1 1 d . . . . .
C32 C 0.38200(13) 0.37820(8) 0.82466(6) 0.0198(2) Uani 1 1 d . . . . .
C33 C 0.44843(15) 0.44405(9) 0.86421(7) 0.0246(3) Uani 1 1 d . . . . .
H33 H 0.4086 0.4651 0.8980 0.030 Uiso 1 1 calc R U . . .
C34 C 0.57065(15) 0.47963(9) 0.85560(7) 0.0268(3) Uani 1 1 d . . . . .
H34 H 0.6120 0.5247 0.8830 0.032 Uiso 1 1 calc R U . . .
C35 C 0.63195(14) 0.44980(9) 0.80758(7) 0.0264(3) Uani 1 1 d . . . . .
H35 H 0.7144 0.4750 0.8011 0.032 Uiso 1 1 calc R U . . .
C36 C 0.57225(14) 0.38240(9) 0.76860(7) 0.0234(3) Uani 1 1 d . . . . .
H36 H 0.6158 0.3604 0.7363 0.028 Uiso 1 1 calc R U . . .
C41 C 0.18841(14) 0.16627(9) 0.57566(6) 0.0231(3) Uani 1 1 d . . . . .
H41 H 0.2128 0.1179 0.6069 0.028 Uiso 1 1 calc R U . . .
C42 C 0.03904(15) 0.19180(10) 0.57362(7) 0.0288(3) Uani 1 1 d . . . . .
H42A H 0.0261 0.1970 0.6184 0.035 Uiso 1 1 calc R U . . .
H42B H -0.0207 0.1447 0.5529 0.035 Uiso 1 1 calc R U . . .
C43 C -0.00837(15) 0.27606(11) 0.53780(8) 0.0326(3) Uani 1 1 d . . . . .
H43A H -0.0266 0.2651 0.4909 0.039 Uiso 1 1 calc R U . . .
H43B H -0.0951 0.2944 0.5490 0.039 Uiso 1 1 calc R U . . .
C44 C 0.09549(15) 0.34929(10) 0.55356(7) 0.0286(3) Uani 1 1 d . . . . .
H44A H 0.0952 0.3708 0.5974 0.034 Uiso 1 1 calc R U . . .
H44B H 0.0663 0.3971 0.5231 0.034 Uiso 1 1 calc R U . . .
C45 C 0.24245(14) 0.32337(9) 0.55025(7) 0.0236(3) Uani 1 1 d . . . . .
H45 H 0.3038 0.3736 0.5639 0.028 Uiso 1 1 calc R U . . .
C46 C 0.25710(17) 0.29558(10) 0.48215(7) 0.0303(3) Uani 1 1 d . . . . .
H46A H 0.2139 0.3400 0.4512 0.036 Uiso 1 1 calc R U . . .
H46B H 0.3555 0.2945 0.4812 0.036 Uiso 1 1 calc R U . . .
C47 C 0.19513(19) 0.20776(11) 0.45846(7) 0.0350(4) Uani 1 1 d . . . . .
H47A H 0.0964 0.2157 0.4408 0.042 Uiso 1 1 calc R U . . .
H47B H 0.2374 0.1881 0.4228 0.042 Uiso 1 1 calc R U . . .
C48 C 0.21271(16) 0.13673(10) 0.50975(7) 0.0287(3) Uani 1 1 d . . . . .
H48A H 0.3064 0.1133 0.5157 0.034 Uiso 1 1 calc R U . . .
H48B H 0.1484 0.0895 0.4937 0.034 Uiso 1 1 calc R U . . .
C51 C 0.19998(16) 0.33370(10) 0.90122(7) 0.0304(3) Uani 1 1 d . . . . .
H51 H 0.2859 0.3203 0.9331 0.036 Uiso 1 1 calc R U . . .
C52 C 0.13422(18) 0.41673(11) 0.92229(8) 0.0350(3) Uani 1 1 d . . . . .
H52A H 0.0929 0.4026 0.9595 0.042 Uiso 1 1 calc R U . . .
H52B H 0.2075 0.4593 0.9371 0.042 Uiso 1 1 calc R U . . .
C53 C 0.02505(18) 0.45854(11) 0.87019(9) 0.0385(4) Uani 1 1 d . . . . .
H53A H -0.0622 0.4275 0.8676 0.046 Uiso 1 1 calc R U . . .
H53B H 0.0114 0.5185 0.8830 0.046 Uiso 1 1 calc R U . . .
C54 C 0.06031(17) 0.45887(11) 0.80364(8) 0.0361(4) Uani 1 1 d . . . . .
H54A H 0.1356 0.5001 0.8039 0.043 Uiso 1 1 calc R U . . .
H54B H -0.0200 0.4796 0.7719 0.043 Uiso 1 1 calc R U . . .
C55 C 0.10377(15) 0.36919(11) 0.78099(7) 0.0306(3) Uani 1 1 d . . . . .
H55 H 0.1288 0.3749 0.7380 0.037 Uiso 1 1 calc R U . . .
C56 C -0.00690(17) 0.30025(12) 0.77795(10) 0.0440(4) Uani 1 1 d . . . . .
H56A H -0.0948 0.3247 0.7550 0.053 Uiso 1 1 calc R U . . .
H56B H 0.0153 0.2517 0.7518 0.053 Uiso 1 1 calc R U . . .
C57 C -0.0267(2) 0.26476(13) 0.84218(12) 0.0534(5) Uani 1 1 d . . . . .
H57A H -0.0714 0.2079 0.8346 0.064 Uiso 1 1 calc R U . . .
H57B H -0.0893 0.3033 0.8592 0.064 Uiso 1 1 calc R U . . .
C58 C 0.1045(2) 0.25486(11) 0.89331(10) 0.0445(5) Uani 1 1 d . . . . .
H58A H 0.1553 0.2045 0.8822 0.053 Uiso 1 1 calc R U . . .
H58B H 0.0798 0.2428 0.9352 0.053 Uiso 1 1 calc R U . . .
O60 O 0.7608(2) 0.46701(16) 0.67664(9) 0.0686(6) Uani 0.861(4) 1 d D U P A 1
C61 C 0.7962(3) 0.4212(2) 0.62638(13) 0.0693(8) Uani 0.861(4) 1 d D U P A 1
H61A H 0.7898 0.3588 0.6344 0.083 Uiso 0.861(4) 1 calc R U P A 1
H61B H 0.8916 0.4345 0.6240 0.083 Uiso 0.861(4) 1 calc R U P A 1
C62 C 0.7040(5) 0.4440(3) 0.56488(18) 0.0934(12) Uani 0.861(4) 1 d D U P A 1
H62A H 0.6628 0.3922 0.5416 0.112 Uiso 0.861(4) 1 calc R U P A 1
H62B H 0.7522 0.4773 0.5368 0.112 Uiso 0.861(4) 1 calc R U P A 1
C63 C 0.5945(4) 0.4997(3) 0.5885(2) 0.0899(11) Uani 0.861(4) 1 d D U P A 1
H63A H 0.5623 0.5475 0.5584 0.108 Uiso 0.861(4) 1 calc R U P A 1
H63B H 0.5153 0.4647 0.5941 0.108 Uiso 0.861(4) 1 calc R U P A 1
C64 C 0.6727(4) 0.5315(3) 0.6507(2) 0.0719(8) Uani 0.861(4) 1 d D U P A 1
H64A H 0.7242 0.5839 0.6442 0.086 Uiso 0.861(4) 1 calc R U P A 1
H64B H 0.6104 0.5457 0.6797 0.086 Uiso 0.861(4) 1 calc R U P A 1
O70 O 0.7828(15) 0.5175(11) 0.6524(8) 0.086(2) Uani 0.139(4) 1 d D U P A 2
C71 C 0.6491(18) 0.536(2) 0.6540(17) 0.081(3) Uani 0.139(4) 1 d D U P A 2
H71A H 0.6230 0.5925 0.6347 0.098 Uiso 0.139(4) 1 calc R U P A 2
H71B H 0.6362 0.5358 0.6989 0.098 Uiso 0.139(4) 1 calc R U P A 2
C72 C 0.5654(15) 0.4677(15) 0.6167(11) 0.083(3) Uani 0.139(4) 1 d D U P A 2
H72A H 0.4722 0.4884 0.5978 0.100 Uiso 0.139(4) 1 calc R U P A 2
H72B H 0.5596 0.4162 0.6433 0.100 Uiso 0.139(4) 1 calc R U P A 2
C73 C 0.6474(19) 0.449(2) 0.5641(9) 0.085(3) Uani 0.139(4) 1 d D U P A 2
H73A H 0.6346 0.3897 0.5481 0.102 Uiso 0.139(4) 1 calc R U P A 2
H73B H 0.6229 0.4897 0.5274 0.102 Uiso 0.139(4) 1 calc R U P A 2
C74 C 0.7892(16) 0.4644(15) 0.6012(10) 0.085(2) Uani 0.139(4) 1 d D U P A 2
H74A H 0.8322 0.4091 0.6170 0.102 Uiso 0.139(4) 1 calc R U P A 2
H74B H 0.8448 0.4916 0.5732 0.102 Uiso 0.139(4) 1 calc R U P A 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
C45 B1 C41 106.49(12) . . ?
C45 B1 C22 119.28(11) . . ?
C41 B1 C22 114.15(12) . . ?
C45 B1 O1 107.62(12) . . ?
C41 B1 O1 107.84(11) . . ?
C22 B1 O1 100.69(10) . . ?
C55 B2 C51 112.04(13) . . ?
C55 B2 C32 122.61(13) . . ?
C51 B2 C32 123.67(13) . . ?
O1 P1 C21 101.01(8) . . ?
O1 P1 C1 110.49(8) . . ?
C21 P1 C1 111.89(8) . . ?
O1 P1 C31 115.92(7) . . ?
C21 P1 C31 110.44(8) . . ?
C1 P1 C31 107.12(8) . . ?
P1 O1 B1 114.27(9) . . ?
C2 C1 C6 119.55(14) . . ?
C2 C1 P1 120.92(12) . . ?
C6 C1 P1 119.19(11) . . ?
C3 C2 C1 119.95(15) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.09(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.43(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.02(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.96(14) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C26 C21 C22 124.06(13) . . ?
C26 C21 P1 128.05(12) . . ?
C22 C21 P1 107.85(11) . . ?
C21 C22 C23 115.07(14) . . ?
C21 C22 B1 115.30(11) . . ?
C23 C22 B1 129.59(13) . . ?
C24 C23 C22 121.78(15) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 121.16(14) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.34(15) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 118.55(15) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C36 C31 C32 120.89(12) . . ?
C36 C31 P1 117.49(10) . . ?
C32 C31 P1 121.55(10) . . ?
C33 C32 C31 116.53(13) . . ?
C33 C32 B2 116.17(12) . . ?
C31 C32 B2 126.99(12) . . ?
C34 C33 C32 122.23(13) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C33 120.30(13) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.49(14) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.50(13) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C48 112.85(12) . . ?
C42 C41 B1 110.62(12) . . ?
C48 C41 B1 108.23(11) . . ?
C42 C41 H41 108.3 . . ?
C48 C41 H41 108.3 . . ?
B1 C41 H41 108.3 . . ?
C41 C42 C43 115.54(12) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 113.59(13) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 113.98(13) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 113.19(12) . . ?
C44 C45 B1 108.61(11) . . ?
C46 C45 B1 109.49(12) . . ?
C44 C45 H45 108.5 . . ?
C46 C45 H45 108.5 . . ?
B1 C45 H45 108.5 . . ?
C47 C46 C45 116.31(12) . . ?
C47 C46 H46A 108.2 . . ?
C45 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 C46 115.35(13) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C41 114.39(13) . . ?
C47 C48 H48A 108.7 . . ?
C41 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C41 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C58 C51 C52 113.68(14) . . ?
C58 C51 B2 107.96(13) . . ?
C52 C51 B2 106.53(12) . . ?
C58 C51 H51 109.5 . . ?
C52 C51 H51 109.5 . . ?
B2 C51 H51 109.5 . . ?
C53 C52 C51 115.25(14) . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 C52 113.74(14) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 114.45(13) . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54B 108.6 . . ?
C55 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 B2 114.40(15) . . ?
C56 C55 C54 113.03(14) . . ?
B2 C55 C54 99.33(12) . . ?
C56 C55 H55 109.9 . . ?
B2 C55 H55 109.9 . . ?
C54 C55 H55 109.9 . . ?
C57 C56 C55 116.36(15) . . ?
C57 C56 H56A 108.2 . . ?
C55 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C55 C56 H56B 108.2 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 114.82(15) . . ?
C56 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C51 114.76(15) . . ?
C57 C58 H58A 108.6 . . ?
C51 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C51 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C64 O60 C61 108.2(2) . . ?
O60 C61 C62 110.1(3) . . ?
O60 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
O60 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 101.6(3) . . ?
C61 C62 H62A 111.5 . . ?
C63 C62 H62A 111.5 . . ?
C61 C62 H62B 111.5 . . ?
C63 C62 H62B 111.5 . . ?
H62A C62 H62B 109.3 . . ?
C64 C63 C62 101.3(3) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
O60 C64 C63 106.9(3) . . ?
O60 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O60 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C71 O70 C74 110.3(9) . . ?
O70 C71 C72 106.8(10) . . ?
O70 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O70 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 C73 101.1(10) . . ?
C71 C72 H72A 111.6 . . ?
C73 C72 H72A 111.6 . . ?
C71 C72 H72B 111.6 . . ?
C73 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
C74 C73 C72 100.4(8) . . ?
C74 C73 H73A 111.7 . . ?
C72 C73 H73A 111.7 . . ?
C74 C73 H73B 111.7 . . ?
C72 C73 H73B 111.7 . . ?
H73A C73 H73B 109.5 . . ?
O70 C74 C73 108.4(8) . . ?
O70 C74 H74A 110.0 . . ?
C73 C74 H74A 110.0 . . ?
O70 C74 H74B 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
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
B1 C45 1.609(2) . ?
B1 C41 1.619(2) . ?
B1 C22 1.626(2) . ?
B1 O1 1.633(2) . ?
B2 C55 1.560(2) . ?
B2 C51 1.568(2) . ?
B2 C32 1.577(2) . ?
P1 O1 1.5322(13) . ?
P1 C21 1.7809(16) . ?
P1 C1 1.7925(17) . ?
P1 C31 1.7987(16) . ?
C1 C2 1.394(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C21 C26 1.398(2) . ?
C21 C22 1.404(2) . ?
C22 C23 1.406(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.398(2) . ?
C31 C32 1.4186(19) . ?
C32 C33 1.403(2) . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.540(2) . ?
C41 C48 1.541(2) . ?
C41 H41 1.0000 . ?
C42 C43 1.541(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.533(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.543(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.546(2) . ?
C45 H45 1.0000 . ?
C46 C47 1.542(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.537(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 C58 1.544(3) . ?
C51 C52 1.559(2) . ?
C51 H51 1.0000 . ?
C52 C53 1.530(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.527(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.568(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.535(2) . ?
C55 H55 1.0000 . ?
C56 C57 1.523(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.529(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O60 C64 1.375(5) . ?
O60 C61 1.390(3) . ?
C61 C62 1.477(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.562(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.474(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O70 C71 1.377(8) . ?
O70 C74 1.378(8) . ?
C71 C72 1.473(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.545(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.492(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
