#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:27:40 +0300 (Tue, 05 May 2020) $
#$Revision: 251653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703784.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_7703784
loop_
_publ_author_name
'Manankandayalage, Chamila P.'
'Unruh, Daniel K.'
'Krempner, Clemens'
_publ_section_title
;
 Boronic, diboronic and boric acid esters of 1,8-naphthalenediol -
 synthesis, structure and formation of boronium salts.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4834
_journal_page_last               4842
_journal_paper_doi               10.1039/d0dt00745e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C22 H36 B Cl O4 P2'
_chemical_formula_weight         472.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-13T08:54:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.88720(10)
_cell_length_b                   19.09820(10)
_cell_length_c                   11.32260(10)
_cell_measurement_reflns_used    26797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.879
_cell_measurement_theta_min      3.784
_cell_volume                     2511.22(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.132533
_diffrn_orient_matrix_UB_12      0.0033425
_diffrn_orient_matrix_UB_13      -0.0306662
_diffrn_orient_matrix_UB_21      0.0020944
_diffrn_orient_matrix_UB_22      0.0429555
_diffrn_orient_matrix_UB_23      0.1156054
_diffrn_orient_matrix_UB_31      0.0051071
_diffrn_orient_matrix_UB_32      0.0682034
_diffrn_orient_matrix_UB_33      -0.0713447
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47551
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.333
_diffrn_reflns_theta_min         3.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053
_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     330
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+1.5738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0
_reflns_number_gt                4853
_reflns_number_total             5232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00745e2.cif
_cod_data_source_block           18a
_cod_depositor_comments
'Adding full bibliography for 7703777--7703788.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703784
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.932
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.71630(3) 0.69912(2) 0.74768(3) 0.02414(11) Uani 1 1 d . . . . .
P1 P 0.74275(3) 0.61179(2) 0.44528(3) 0.02060(11) Uani 1 1 d . . . . .
P2 P 0.69740(3) 0.57947(2) 0.02420(3) 0.02100(11) Uani 1 1 d . . . . .
O1 O 0.66740(10) 0.47240(6) 0.30863(10) 0.0222(2) Uani 1 1 d . . . . .
O2 O 0.85287(10) 0.49000(6) 0.25252(10) 0.0228(2) Uani 1 1 d . . . . .
O3 O 0.75614(11) 0.58471(6) 0.31989(10) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.67623(10) 0.53200(6) 0.12803(10) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.67398(14) 0.40216(8) 0.28917(13) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.77059(13) 0.37511(9) 0.24893(13) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.85947(14) 0.42025(9) 0.22897(14) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.95397(15) 0.39403(10) 0.19178(15) 0.0277(4) Uani 1 1 d . . . . .
H4 H 1.01289 0.424606 0.178018 0.033 Uiso 1 1 calc R U . . .
C5 C 0.96248(16) 0.32121(10) 0.17426(17) 0.0327(4) Uani 1 1 d . . . . .
H5 H 1.02801 0.303 0.149207 0.039 Uiso 1 1 calc R U . . .
C6 C 0.87810(17) 0.27634(10) 0.19269(18) 0.0333(4) Uani 1 1 d . . . . .
H6 H 0.885658 0.227568 0.179781 0.04 Uiso 1 1 calc R U . . .
C7 C 0.77946(15) 0.30179(9) 0.23086(16) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.69032(17) 0.25784(10) 0.25318(18) 0.0335(4) Uani 1 1 d . . . . .
H8 H 0.694866 0.208683 0.242219 0.04 Uiso 1 1 calc R U . . .
C9 C 0.59743(16) 0.28580(10) 0.29053(17) 0.0321(4) Uani 1 1 d . . . . .
H9 H 0.537874 0.255648 0.304029 0.038 Uiso 1 1 calc R U . . .
C10 C 0.58862(14) 0.35841(9) 0.30929(15) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.523954 0.376872 0.335677 0.031 Uiso 1 1 calc R U . . .
C11 C 0.84730(15) 0.67915(9) 0.48913(15) 0.0245(3) Uani 1 1 d . . . . .
H11A H 0.826642 0.719117 0.433005 0.029 Uiso 1 1 calc R U . . .
H11B H 0.842664 0.695616 0.570865 0.029 Uiso 1 1 calc R U . . .
C12 C 0.97189(15) 0.65860(10) 0.49119(16) 0.0291(4) Uani 1 1 d . . . . .
H12A H 0.977325 0.639741 0.412105 0.044 Uiso 1 1 calc R U . . .
H12B H 0.996874 0.622933 0.553495 0.044 Uiso 1 1 calc R U . . .
H12C H 1.021415 0.699942 0.509287 0.044 Uiso 1 1 calc R U . . .
C13 C 0.60424(15) 0.65173(9) 0.43182(15) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.600384 0.673455 0.510238 0.031 Uiso 1 1 calc R U . . .
H13B H 0.596285 0.689622 0.370932 0.031 Uiso 1 1 calc R U . . .
C14 C 0.50288(16) 0.60145(11) 0.39554(17) 0.0333(4) Uani 1 1 d . . . . .
H14A H 0.430524 0.627616 0.385348 0.05 Uiso 1 1 calc R U . . .
H14B H 0.50598 0.566017 0.458759 0.05 Uiso 1 1 calc R U . . .
H14C H 0.50707 0.578447 0.319231 0.05 Uiso 1 1 calc R U . . .
C15 C 0.75503(15) 0.54389(9) 0.55784(14) 0.0253(3) Uani 1 1 d . . . . .
H15A H 0.75898 0.566499 0.637295 0.03 Uiso 1 1 calc R U . . .
H15B H 0.683556 0.51566 0.539818 0.03 Uiso 1 1 calc R U . . .
C16 C 0.85714(16) 0.49401(9) 0.56970(16) 0.0285(4) Uani 1 1 d . . . . .
H16A H 0.856901 0.47253 0.491046 0.043 Uiso 1 1 calc R U . . .
H16B H 0.851132 0.457373 0.628635 0.043 Uiso 1 1 calc R U . . .
H16C H 0.928972 0.520111 0.597046 0.043 Uiso 1 1 calc R U . . .
C17A C 0.64993(16) 0.53098(10) -0.11393(16) 0.0255(4) Uani 0.927(3) 1 d D U P A
1
H17A H 0.570067 0.514674 -0.118466 0.031 Uiso 0.927(3) 1 calc R U P A 1
H17B H 0.649289 0.562499 -0.183494 0.031 Uiso 0.927(3) 1 calc R U P A 1
C18A C 0.7265(2) 0.46769(12) -0.1238(2) 0.0316(5) Uani 0.927(3) 1 d D . P A 1
H18A H 0.691272 0.43973 -0.194617 0.047 Uiso 0.927(3) 1 calc R U P A 1
H18B H 0.734515 0.438953 -0.050729 0.047 Uiso 0.927(3) 1 calc R U P A 1
H18C H 0.802568 0.483878 -0.132236 0.047 Uiso 0.927(3) 1 calc R U P A 1
C19A C 0.84402(16) 0.60293(10) 0.02902(16) 0.0273(4) Uani 0.927(3) 1 d D U P A
1
H19A H 0.888443 0.559186 0.027743 0.033 Uiso 0.927(3) 1 calc R U P A 1
H19B H 0.846586 0.628883 -0.04604 0.033 Uiso 0.927(3) 1 calc R U P A 1
C20A C 0.9062(2) 0.64713(19) 0.1365(3) 0.0298(7) Uani 0.927(3) 1 d D U P A 1
H20A H 0.977257 0.66635 0.118771 0.045 Uiso 0.927(3) 1 calc R U P A 1
H20B H 0.925121 0.617683 0.208961 0.045 Uiso 0.927(3) 1 calc R U P A 1
H20C H 0.856058 0.685578 0.15053 0.045 Uiso 0.927(3) 1 calc R U P A 1
C21A C 0.61175(17) 0.65742(10) 0.01751(16) 0.0259(4) Uani 0.927(3) 1 d D U P A
1
H21A H 0.64581 0.688222 0.086183 0.031 Uiso 0.927(3) 1 calc R U P A 1
H21B H 0.613737 0.682928 -0.058139 0.031 Uiso 0.927(3) 1 calc R U P A 1
C22A C 0.4863(2) 0.64200(16) 0.0219(3) 0.0302(6) Uani 0.927(3) 1 d D U P A 1
H22A H 0.440935 0.685103 0.005712 0.045 Uiso 0.927(3) 1 calc R U P A 1
H22B H 0.48269 0.624221 0.102234 0.045 Uiso 0.927(3) 1 calc R U P A 1
H22C H 0.455099 0.606795 -0.039274 0.045 Uiso 0.927(3) 1 calc R U P A 1
C17B C 0.788(2) 0.5219(12) -0.053(2) 0.028(3) Uani 0.073(3) 1 d D U P A 2
H17C H 0.80218 0.546249 -0.125253 0.034 Uiso 0.073(3) 1 calc R U P A 2
H17D H 0.863412 0.514059 0.00283 0.034 Uiso 0.073(3) 1 calc R U P A 2
C18B C 0.731(4) 0.4502(15) -0.091(3) 0.0316(5) Uani 0.073(3) 1 d D U P A 2
H18D H 0.787444 0.418403 -0.11305 0.047 Uiso 0.073(3) 1 calc R U P A 2
H18E H 0.666313 0.4566 -0.159975 0.047 Uiso 0.073(3) 1 calc R U P A 2
H18F H 0.702103 0.430115 -0.022979 0.047 Uiso 0.073(3) 1 calc R U P A 2
C19B C 0.793(2) 0.6510(13) 0.0725(19) 0.028(4) Uani 0.073(3) 1 d D U P A 2
H19C H 0.782553 0.685076 0.005098 0.034 Uiso 0.073(3) 1 calc R U P A 2
H19D H 0.767294 0.674371 0.140131 0.034 Uiso 0.073(3) 1 calc R U P A 2
C20B C 0.924(3) 0.637(3) 0.114(4) 0.032(6) Uani 0.073(3) 1 d D U P A 2
H20D H 0.965902 0.681848 0.11674 0.049 Uiso 0.073(3) 1 calc R U P A 2
H20E H 0.949442 0.605577 0.057002 0.049 Uiso 0.073(3) 1 calc R U P A 2
H20F H 0.940058 0.616231 0.19476 0.049 Uiso 0.073(3) 1 calc R U P A 2
C21B C 0.574(2) 0.5972(13) -0.063(2) 0.028(3) Uani 0.073(3) 1 d D U P A 2
H21C H 0.583438 0.620297 -0.13907 0.033 Uiso 0.073(3) 1 calc R U P A 2
H21D H 0.526136 0.554718 -0.083265 0.033 Uiso 0.073(3) 1 calc R U P A 2
C22B C 0.525(3) 0.6472(19) 0.018(4) 0.029(5) Uani 0.073(3) 1 d D U P A 2
H22D H 0.441301 0.649601 -0.008849 0.044 Uiso 0.073(3) 1 calc R U P A 2
H22E H 0.558228 0.693912 0.014497 0.044 Uiso 0.073(3) 1 calc R U P A 2
H22F H 0.544614 0.63002 0.10182 0.044 Uiso 0.073(3) 1 calc R U P A 2
B1 B 0.74001(16) 0.51755(10) 0.25487(16) 0.0209(4) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 12 0 0.0176
-1 -12 0 0.0135
0 -10 -4 0.0553
-1 8 6 0.0754
-7 0 0 0.0168
7 0 0 0.0093
1 10 -4 0.0617
8 2 -1 0.0213
3 11 0 0.0161
-2 12 -1 0.0176
-5 9 -1 0.0199
-5 -4 -4 0.0617
6 -7 -4 0.0547
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
O3 P1 C11 107.08(7) . . ?
O3 P1 C13 109.65(7) . . ?
C11 P1 C13 106.84(8) . . ?
O3 P1 C15 113.51(7) . . ?
C11 P1 C15 112.06(8) . . ?
C13 P1 C15 107.50(8) . . ?
O4 P2 C21B 108.4(8) . . ?
O4 P2 C19B 114.3(7) . . ?
C21B P2 C19B 117.5(12) . . ?
O4 P2 C19A 116.04(8) . . ?
O4 P2 C21A 109.57(8) . . ?
C19A P2 C21A 109.49(9) . . ?
O4 P2 C17A 106.66(8) . . ?
C19A P2 C17A 106.13(9) . . ?
C21A P2 C17A 108.65(9) . . ?
O4 P2 C17B 102.2(7) . . ?
C21B P2 C17B 111.8(11) . . ?
C19B P2 C17B 101.5(10) . . ?
C1 O1 B1 117.33(12) . . ?
C3 O2 B1 116.81(13) . . ?
B1 O3 P1 136.14(10) . . ?
B1 O4 P2 134.79(11) . . ?
O1 C1 C10 120.17(15) . . ?
O1 C1 C2 119.18(14) . . ?
C10 C1 C2 120.65(15) . . ?
C3 C2 C1 120.72(15) . . ?
C3 C2 C7 119.66(15) . . ?
C1 C2 C7 119.61(15) . . ?
O2 C3 C4 120.02(15) . . ?
O2 C3 C2 119.11(14) . . ?
C4 C3 C2 120.81(15) . . ?
C3 C4 C5 119.31(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.24(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.80(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 123.34(17) . . ?
C8 C7 C2 118.47(16) . . ?
C6 C7 C2 118.19(16) . . ?
C9 C8 C7 120.42(17) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.32(17) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C1 C10 C9 119.54(16) . . ?
C1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 P1 115.75(12) . . ?
C12 C11 H11A 108.3 . . ?
P1 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
P1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 114.41(12) . . ?
C14 C13 H13A 108.7 . . ?
P1 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
P1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 117.01(12) . . ?
C16 C15 H15A 108 . . ?
P1 C15 H15A 108 . . ?
C16 C15 H15B 108 . . ?
P1 C15 H15B 108 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17A P2 112.84(14) . . ?
C18A C17A H17A 109 . . ?
P2 C17A H17A 109 . . ?
C18A C17A H17B 109 . . ?
P2 C17A H17B 109 . . ?
H17A C17A H17B 107.8 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A P2 117.59(16) . . ?
C20A C19A H19A 107.9 . . ?
P2 C19A H19A 107.9 . . ?
C20A C19A H19B 107.9 . . ?
P2 C19A H19B 107.9 . . ?
H19A C19A H19B 107.2 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A P2 112.73(15) . . ?
C22A C21A H21A 109 . . ?
P2 C21A H21A 109 . . ?
C22A C21A H21B 109 . . ?
P2 C21A H21B 109 . . ?
H21A C21A H21B 107.8 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C18B C17B P2 113(2) . . ?
C18B C17B H17C 109.1 . . ?
P2 C17B H17C 109.1 . . ?
C18B C17B H17D 109.1 . . ?
P2 C17B H17D 109.1 . . ?
H17C C17B H17D 107.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B P2 120(3) . . ?
C20B C19B H19C 107.4 . . ?
P2 C19B H19C 107.4 . . ?
C20B C19B H19D 107.4 . . ?
P2 C19B H19D 107.4 . . ?
H19C C19B H19D 106.9 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B P2 100(2) . . ?
C22B C21B H21C 111.8 . . ?
P2 C21B H21C 111.8 . . ?
C22B C21B H21D 111.8 . . ?
P2 C21B H21D 111.8 . . ?
H21C C21B H21D 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1 B1 O2 115.53(14) . . ?
O1 B1 O3 109.61(13) . . ?
O2 B1 O3 107.70(14) . . ?
O1 B1 O4 106.75(13) . . ?
O2 B1 O4 109.31(12) . . ?
O3 B1 O4 107.70(13) . . ?
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 O3 1.5507(11) . ?
P1 C11 1.7840(17) . ?
P1 C13 1.7914(18) . ?
P1 C15 1.8022(17) . ?
P2 O4 1.5473(11) . ?
P2 C21B 1.62(2) . ?
P2 C19B 1.79(2) . ?
P2 C19A 1.7890(19) . ?
P2 C21A 1.7960(19) . ?
P2 C17A 1.8015(18) . ?
P2 C17B 1.88(2) . ?
O1 C1 1.3645(19) . ?
O1 B1 1.443(2) . ?
O2 C3 1.364(2) . ?
O2 B1 1.447(2) . ?
O3 B1 1.471(2) . ?
O4 B1 1.499(2) . ?
C1 C10 1.371(2) . ?
C1 C2 1.420(2) . ?
C2 C3 1.419(2) . ?
C2 C7 1.422(2) . ?
C3 C4 1.376(2) . ?
C4 C5 1.411(3) . ?
C4 H4 0.95 . ?
C5 C6 1.369(3) . ?
C5 H5 0.95 . ?
C6 C7 1.419(2) . ?
C6 H6 0.95 . ?
C7 C8 1.416(3) . ?
C8 C9 1.372(3) . ?
C8 H8 0.95 . ?
C9 C10 1.410(3) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.528(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.527(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.526(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17A C18A 1.531(3) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C19A C20A 1.535(3) . ?
C19A H19A 0.99 . ?
C19A H19B 0.99 . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C21A C22A 1.531(3) . ?
C21A H21A 0.99 . ?
C21A H21B 0.99 . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C17B C18B 1.55(2) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19B C20B 1.55(2) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21B C22B 1.53(2) . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
