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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106352.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_7106352
loop_
_publ_author_name
'Venu Srinivas'
'K. V. Sajna'
'K. C. Kumara Swamy'
_publ_section_title
;
 To stay as allene or go further? Synthesis of novel
 phosphono-heterocycles and polycyclics via propargyl alcohols
;
_journal_name_full               Chem.Commun.
_journal_page_first              5629
_journal_paper_doi               10.1039/c1cc10230c
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C41 H48 Cl2 O14 P2'
_chemical_formula_weight         897.63
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3587(9)
_cell_length_b                   18.5030(13)
_cell_length_c                   20.2698(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4260.1(5)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17654
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                5765
_reflns_number_total             7420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10230c.txt
_cod_data_source_block           compound-22
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7106352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78662(8) 0.90526(5) 0.12326(4) 0.0320(2) Uani 1 1 d . . .
P2 P 0.90941(8) 0.97360(5) -0.07201(4) 0.0339(2) Uani 1 1 d . . .
O1 O 0.6653(2) 0.87897(14) 0.11912(11) 0.0479(6) Uani 1 1 d . . .
O2 O 0.8155(2) 0.94430(11) 0.19147(9) 0.0374(6) Uani 1 1 d . . .
O3 O 0.8833(2) 0.84392(12) 0.11928(10) 0.0426(6) Uani 1 1 d . . .
O4 O 0.9310(2) 1.05133(13) -0.07404(11) 0.0508(7) Uani 1 1 d . . .
O5 O 0.8640(2) 0.94204(13) -0.14015(9) 0.0405(6) Uani 1 1 d . . .
O6 O 1.0205(2) 0.92511(14) -0.05615(10) 0.0456(6) Uani 1 1 d . . .
O7 O 0.8049(3) 1.23405(15) 0.15092(14) 0.0745(9) Uani 1 1 d . . .
O8 O 0.7382(2) 1.14524(14) 0.21340(11) 0.0524(7) Uani 1 1 d . . .
O9 O 0.6197(3) 1.20432(18) 0.00668(14) 0.0811(11) Uani 1 1 d . . .
O10 O 0.5312(3) 1.20869(16) 0.10509(14) 0.0705(8) Uani 1 1 d . . .
O11 O 0.4069(3) 1.0527(2) 0.01472(14) 0.0819(10) Uani 1 1 d . . .
O12 O 0.3577(3) 1.06404(15) -0.09080(12) 0.0611(8) Uani 1 1 d . . .
O13 O 0.4017(2) 0.90369(16) -0.12488(12) 0.0585(7) Uani 1 1 d . . .
O14 O 0.5308(2) 0.96773(14) -0.18300(10) 0.0489(6) Uani 1 1 d . . .
C1 C 0.8109(4) 0.89452(19) 0.24782(15) 0.0472(9) Uani 1 1 d . . .
H1A H 0.7324 0.8742 0.2512 0.057 Uiso 1 1 calc R . .
H1B H 0.8268 0.9211 0.2881 0.057 Uiso 1 1 calc R . .
C2 C 0.9005(4) 0.83323(19) 0.24075(16) 0.0478(10) Uani 1 1 d . . .
C3 C 0.8802(4) 0.79353(19) 0.17517(15) 0.0516(10) Uani 1 1 d . . .
H3A H 0.9406 0.7570 0.1694 0.062 Uiso 1 1 calc R . .
H3B H 0.8045 0.7694 0.1763 0.062 Uiso 1 1 calc R . .
C4 C 1.0253(4) 0.8630(2) 0.2441(2) 0.0656(13) Uani 1 1 d . . .
H4A H 1.0376 0.8963 0.2084 0.098 Uiso 1 1 calc R . .
H4B H 1.0806 0.8240 0.2408 0.098 Uiso 1 1 calc R . .
H4C H 1.0364 0.8876 0.2854 0.098 Uiso 1 1 calc R . .
C5 C 0.8786(5) 0.7793(2) 0.29664(19) 0.0781(16) Uani 1 1 d . . .
H5A H 0.9364 0.7415 0.2947 0.117 Uiso 1 1 calc R . .
H5B H 0.8014 0.7588 0.2920 0.117 Uiso 1 1 calc R . .
H5C H 0.8842 0.8037 0.3383 0.117 Uiso 1 1 calc R . .
C6 C 0.8264(3) 0.97200(16) 0.06175(13) 0.0297(7) Uani 1 1 d . . .
C7 C 0.7295(3) 1.03075(16) 0.05230(13) 0.0284(7) Uani 1 1 d . . .
C8 C 0.6482(3) 1.06058(17) 0.10759(15) 0.0352(8) Uani 1 1 d . . .
H8A H 0.6636 1.0396 0.1506 0.042 Uiso 1 1 calc R . .
H8B H 0.5651 1.0579 0.0969 0.042 Uiso 1 1 calc R . .
C9 C 0.7016(3) 1.13731(17) 0.09864(15) 0.0381(8) Uani 1 1 d . . .
C10 C 0.7945(3) 1.10477(17) 0.04937(14) 0.0349(7) Uani 1 1 d . . .
H10 H 0.7921 1.1272 0.0056 0.042 Uiso 1 1 calc R . .
C11 C 0.9176(3) 1.08797(18) 0.07239(14) 0.0358(7) Uani 1 1 d . . .
C12 C 1.0100(4) 1.1368(2) 0.08226(15) 0.0480(10) Uani 1 1 d . . .
H12 H 0.9970 1.1863 0.0793 0.058 Uiso 1 1 calc R . .
C13 C 1.1196(4) 1.1105(2) 0.09632(17) 0.0555(11) Uani 1 1 d . . .
H13 H 1.1809 1.1426 0.1046 0.067 Uiso 1 1 calc R . .
C14 C 1.1409(3) 1.0364(3) 0.09835(17) 0.0565(11) Uani 1 1 d . . .
H14 H 1.2166 1.0195 0.1065 0.068 Uiso 1 1 calc R . .
C15 C 1.0500(3) 0.9877(2) 0.08832(15) 0.0425(9) Uani 1 1 d . . .
H15 H 1.0640 0.9382 0.0899 0.051 Uiso 1 1 calc R . .
C16 C 0.9381(3) 1.01376(17) 0.07596(13) 0.0321(7) Uani 1 1 d . . .
C17 C 0.9538(3) 0.9427(2) -0.19193(16) 0.0494(10) Uani 1 1 d . . .
H17A H 0.9790 0.9920 -0.1997 0.059 Uiso 1 1 calc R . .
H17B H 0.9199 0.9244 -0.2326 0.059 Uiso 1 1 calc R . .
C18 C 1.0605(3) 0.8967(3) -0.17329(18) 0.0573(11) Uani 1 1 d . . .
C19 C 1.1110(3) 0.9226(3) -0.10833(18) 0.0603(12) Uani 1 1 d . . .
H19A H 1.1739 0.8903 -0.0948 0.072 Uiso 1 1 calc R . .
H19B H 1.1444 0.9704 -0.1142 0.072 Uiso 1 1 calc R . .
C20 C 1.1553(4) 0.9077(4) -0.2272(2) 0.0890(17) Uani 1 1 d . . .
H20A H 1.2224 0.8780 -0.2175 0.134 Uiso 1 1 calc R . .
H20B H 1.1788 0.9575 -0.2281 0.134 Uiso 1 1 calc R . .
H20C H 1.1235 0.8944 -0.2693 0.134 Uiso 1 1 calc R . .
C21 C 1.0277(5) 0.8181(3) -0.1698(2) 0.0737(13) Uani 1 1 d . . .
H21A H 0.9626 0.8121 -0.1401 0.111 Uiso 1 1 calc R . .
H21B H 1.0938 0.7907 -0.1540 0.111 Uiso 1 1 calc R . .
H21C H 1.0059 0.8013 -0.2129 0.111 Uiso 1 1 calc R . .
C22 C 0.7977(3) 0.94552(16) -0.01299(13) 0.0299(7) Uani 1 1 d . . .
C23 C 0.6867(3) 0.99445(16) -0.01112(13) 0.0288(7) Uani 1 1 d . . .
C24 C 0.6374(3) 1.03457(19) -0.07269(16) 0.0364(7) Uani 1 1 d . . .
H24A H 0.6818 1.0254 -0.1127 0.044 Uiso 1 1 calc R . .
H24B H 0.6267 1.0860 -0.0659 0.044 Uiso 1 1 calc R . .
C25 C 0.5204(3) 0.99018(18) -0.06801(15) 0.0351(8) Uani 1 1 d . . .
C26 C 0.5775(3) 0.94336(18) -0.01137(14) 0.0330(7) Uani 1 1 d . . .
H26 H 0.5328 0.9443 0.0300 0.040 Uiso 1 1 calc R . .
C27 C 0.6269(3) 0.87031(17) -0.02786(14) 0.0313(7) Uani 1 1 d . . .
C28 C 0.5674(3) 0.80562(19) -0.03794(16) 0.0449(9) Uani 1 1 d . . .
H28 H 0.4857 0.8052 -0.0410 0.054 Uiso 1 1 calc R . .
C29 C 0.6299(4) 0.7422(2) -0.0433(2) 0.0565(11) Uani 1 1 d . . .
H29 H 0.5896 0.6991 -0.0503 0.068 Uiso 1 1 calc R . .
C30 C 0.7509(4) 0.7412(2) -0.03865(18) 0.0521(10) Uani 1 1 d . . .
H30 H 0.7914 0.6976 -0.0416 0.063 Uiso 1 1 calc R . .
C31 C 0.8121(3) 0.80522(18) -0.02952(16) 0.0411(8) Uani 1 1 d . . .
H31 H 0.8938 0.8050 -0.0269 0.049 Uiso 1 1 calc R . .
C32 C 0.7506(3) 0.86903(17) -0.02443(14) 0.0316(7) Uani 1 1 d . . .
C33 C 0.6156(4) 1.18762(19) 0.06367(19) 0.0507(10) Uani 1 1 d . . .
C34 C 0.4396(5) 1.2536(3) 0.0778(3) 0.0966(18) Uani 1 1 d . . .
H34A H 0.4740 1.2961 0.0587 0.145 Uiso 1 1 calc R . .
H34B H 0.3860 1.2674 0.1122 0.145 Uiso 1 1 calc R . .
H34C H 0.3978 1.2272 0.0445 0.145 Uiso 1 1 calc R . .
C35 C 0.7534(3) 1.17802(19) 0.15696(17) 0.0438(9) Uani 1 1 d . . .
C36 C 0.7815(5) 1.1846(3) 0.27140(19) 0.0718(14) Uani 1 1 d . . .
H36A H 0.8658 1.1877 0.2696 0.108 Uiso 1 1 calc R . .
H36B H 0.7582 1.1595 0.3108 0.108 Uiso 1 1 calc R . .
H36C H 0.7486 1.2324 0.2717 0.108 Uiso 1 1 calc R . .
C37 C 0.4223(3) 1.0379(2) -0.04211(17) 0.0436(9) Uani 1 1 d . . .
C38 C 0.2638(5) 1.1141(2) -0.0718(3) 0.0826(15) Uani 1 1 d . . .
H38A H 0.2126 1.0910 -0.0406 0.124 Uiso 1 1 calc R . .
H38B H 0.2195 1.1276 -0.1102 0.124 Uiso 1 1 calc R . .
H38C H 0.2977 1.1564 -0.0521 0.124 Uiso 1 1 calc R . .
C39 C 0.4769(3) 0.94868(19) -0.12782(16) 0.0375(8) Uani 1 1 d . . .
C40 C 0.4824(4) 0.9380(3) -0.24388(18) 0.0663(13) Uani 1 1 d . . .
H40A H 0.4736 0.8867 -0.2394 0.099 Uiso 1 1 calc R . .
H40B H 0.5349 0.9484 -0.2798 0.099 Uiso 1 1 calc R . .
H40C H 0.4071 0.9595 -0.2525 0.099 Uiso 1 1 calc R . .
Cl1 Cl 0.6516(8) 0.4092(3) 0.3401(3) 0.437(5) Uani 1 1 d . . .
Cl2 Cl 0.5511(4) 0.35822(19) 0.2280(2) 0.2412(17) Uani 1 1 d . . .
C43 C 0.5761(10) 0.3623(6) 0.3245(9) 0.304(12) Uani 1 1 d . . .
H43A H 0.5021 0.3735 0.3460 0.364 Uiso 1 1 calc R . .
H43B H 0.6019 0.3153 0.3400 0.364 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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 O3 114.34(15) . . ?
O1 P1 O2 113.20(14) . . ?
O3 P1 O2 103.11(12) . . ?
O1 P1 C6 114.96(14) . . ?
O3 P1 C6 106.30(13) . . ?
O2 P1 C6 103.69(13) . . ?
O4 P2 O6 115.53(16) . . ?
O4 P2 O5 113.13(14) . . ?
O6 P2 O5 103.17(13) . . ?
O4 P2 C22 114.64(14) . . ?
O6 P2 C22 105.12(13) . . ?
O5 P2 C22 103.91(13) . . ?
C1 O2 P1 112.53(19) . . ?
C3 O3 P1 113.6(2) . . ?
C17 O5 P2 113.2(2) . . ?
C19 O6 P2 115.4(2) . . ?
C35 O8 C36 115.3(3) . . ?
C33 O10 C34 116.5(3) . . ?
C37 O12 C38 116.1(3) . . ?
C39 O14 C40 116.1(3) . . ?
O2 C1 C2 111.6(3) . . ?
O2 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O2 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C4 C2 C1 110.3(3) . . ?
C4 C2 C5 110.8(4) . . ?
C1 C2 C5 107.8(3) . . ?
C4 C2 C3 110.6(3) . . ?
C1 C2 C3 109.6(3) . . ?
C5 C2 C3 107.7(3) . . ?
O3 C3 C2 111.1(3) . . ?
O3 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
O3 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C6 C7 105.0(2) . . ?
C16 C6 C22 120.0(2) . . ?
C7 C6 C22 87.4(2) . . ?
C16 C6 P1 115.2(2) . . ?
C7 C6 P1 112.5(2) . . ?
C22 C6 P1 112.7(2) . . ?
C23 C7 C8 125.0(3) . . ?
C23 C7 C10 120.3(2) . . ?
C8 C7 C10 89.8(2) . . ?
C23 C7 C6 91.3(2) . . ?
C8 C7 C6 125.4(2) . . ?
C10 C7 C6 106.4(2) . . ?
C7 C8 C9 90.5(2) . . ?
C7 C8 H8A 113.6 . . ?
C9 C8 H8A 113.6 . . ?
C7 C8 H8B 113.6 . . ?
C9 C8 H8B 113.6 . . ?
H8A C8 H8B 110.8 . . ?
C35 C9 C33 107.9(3) . . ?
C35 C9 C8 120.8(3) . . ?
C33 C9 C8 111.2(3) . . ?
C35 C9 C10 115.1(3) . . ?
C33 C9 C10 111.6(3) . . ?
C8 C9 C10 89.2(2) . . ?
C11 C10 C7 104.3(3) . . ?
C11 C10 C9 120.3(3) . . ?
C7 C10 C9 89.7(2) . . ?
C11 C10 H10 113.2 . . ?
C7 C10 H10 113.2 . . ?
C9 C10 H10 113.2 . . ?
C16 C11 C12 120.2(3) . . ?
C16 C11 C10 111.9(3) . . ?
C12 C11 C10 127.4(3) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 C6 128.8(3) . . ?
C11 C16 C6 110.7(3) . . ?
O5 C17 C18 111.8(3) . . ?
O5 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
O5 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C21 C18 C19 111.0(4) . . ?
C21 C18 C17 110.7(4) . . ?
C19 C18 C17 109.9(3) . . ?
C21 C18 C20 109.5(4) . . ?
C19 C18 C20 108.0(3) . . ?
C17 C18 C20 107.7(4) . . ?
O6 C19 C18 111.7(3) . . ?
O6 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
O6 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C22 C23 105.0(3) . . ?
C32 C22 C6 119.4(2) . . ?
C23 C22 C6 88.0(2) . . ?
C32 C22 P2 114.1(2) . . ?
C23 C22 P2 114.6(2) . . ?
C6 C22 P2 112.7(2) . . ?
C7 C23 C22 91.0(2) . . ?
C7 C23 C24 125.4(3) . . ?
C22 C23 C24 123.4(2) . . ?
C7 C23 C26 121.5(2) . . ?
C22 C23 C26 107.0(2) . . ?
C24 C23 C26 90.0(2) . . ?
C23 C24 C25 90.4(2) . . ?
C23 C24 H24A 113.6 . . ?
C25 C24 H24A 113.6 . . ?
C23 C24 H24B 113.6 . . ?
C25 C24 H24B 113.6 . . ?
H24A C24 H24B 110.8 . . ?
C37 C25 C39 109.4(3) . . ?
C37 C25 C24 109.8(3) . . ?
C39 C25 C24 119.6(3) . . ?
C37 C25 C26 111.7(3) . . ?
C39 C25 C26 115.9(3) . . ?
C24 C25 C26 89.0(2) . . ?
C27 C26 C23 104.4(3) . . ?
C27 C26 C25 119.1(3) . . ?
C23 C26 C25 89.8(2) . . ?
C27 C26 H26 113.5 . . ?
C23 C26 H26 113.5 . . ?
C25 C26 H26 113.5 . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 C26 128.8(3) . . ?
C32 C27 C26 112.2(3) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 C22 128.9(3) . . ?
C27 C32 C22 109.9(3) . . ?
O9 C33 O10 124.1(4) . . ?
O9 C33 C9 125.6(4) . . ?
O10 C33 C9 110.3(3) . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 O8 123.8(3) . . ?
O7 C35 C9 122.6(3) . . ?
O8 C35 C9 113.6(3) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O11 C37 O12 123.6(4) . . ?
O11 C37 C25 125.1(3) . . ?
O12 C37 C25 111.3(3) . . ?
O12 C38 H38A 109.5 . . ?
O12 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O12 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O13 C39 O14 124.0(3) . . ?
O13 C39 C25 123.1(3) . . ?
O14 C39 C25 113.0(3) . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C43 Cl2 111.9(12) . . ?
Cl1 C43 H43A 109.2 . . ?
Cl2 C43 H43A 109.2 . . ?
Cl1 C43 H43B 109.2 . . ?
Cl2 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
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 1.464(3) . ?
P1 O3 1.581(2) . ?
P1 O2 1.594(2) . ?
P1 C6 1.812(3) . ?
P2 O4 1.459(3) . ?
P2 O6 1.581(3) . ?
P2 O5 1.586(2) . ?
P2 C22 1.820(3) . ?
O2 C1 1.468(4) . ?
O3 C3 1.468(4) . ?
O5 C17 1.464(4) . ?
O6 C19 1.476(4) . ?
O7 C35 1.197(4) . ?
O8 C35 1.306(4) . ?
O8 C36 1.468(4) . ?
O9 C33 1.197(4) . ?
O10 C33 1.332(5) . ?
O10 C34 1.442(5) . ?
O11 C37 1.197(4) . ?
O12 C37 1.322(4) . ?
O12 C38 1.464(5) . ?
O13 C39 1.194(4) . ?
O14 C39 1.323(4) . ?
O14 C40 1.458(4) . ?
C1 C2 1.531(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.522(6) . ?
C2 C5 1.531(5) . ?
C2 C3 1.536(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C16 1.512(4) . ?
C6 C7 1.559(4) . ?
C6 C22 1.625(4) . ?
C7 C23 1.530(4) . ?
C7 C8 1.553(4) . ?
C7 C10 1.557(4) . ?
C8 C9 1.554(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C35 1.520(5) . ?
C9 C33 1.524(5) . ?
C9 C10 1.573(5) . ?
C10 C11 1.507(5) . ?
C10 H10 0.9800 . ?
C11 C16 1.394(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C17 C18 1.529(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.503(6) . ?
C18 C19 1.514(5) . ?
C18 C20 1.547(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C32 1.531(4) . ?
C22 C23 1.553(5) . ?
C23 C24 1.556(4) . ?
C23 C26 1.559(4) . ?
C24 C25 1.565(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C37 1.515(5) . ?
C25 C39 1.518(5) . ?
C25 C26 1.578(4) . ?
C26 C27 1.501(5) . ?
C26 H26 0.9800 . ?
C27 C28 1.390(5) . ?
C27 C32 1.407(5) . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(5) . ?
C31 H31 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cl1 C43 1.260(9) . ?
Cl2 C43 1.976(17) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653285
2 PubChem 139181866
