#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/47/1504711.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_1504711 loop_ _publ_author_name 'Sanji, Takanobu' 'Shiraishi, Kentaro' 'Kashiwabara, Taigo' 'Tanaka, Masato' _publ_section_title ; Base-mediated cyclization reaction of 2-alkynylphenylphosphine oxides: synthesis and photophysical properties of benzo[b]phosphole oxides. ; _journal_issue 13 _journal_name_full 'Organic letters' _journal_page_first 2689 _journal_page_last 2692 _journal_paper_doi 10.1021/ol800841v _journal_volume 10 _journal_year 2008 _chemical_formula_moiety 'C44 H42 Cl6 O2 P2 ' _chemical_formula_sum 'C44 H42 Cl6 O2 P2' _chemical_formula_weight 877.48 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.891(4) _cell_angle_beta 96.650(4) _cell_angle_gamma 95.930(4) _cell_formula_units_Z 2 _cell_length_a 12.273(4) _cell_length_b 13.405(5) _cell_length_c 14.376(5) _cell_measurement_reflns_used 6041 _cell_measurement_temperature 113.1 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 2224.4(13) _computing_cell_refinement CrystalClear _computing_data_collection CrystalClear _computing_data_reduction CrystalStructure _computing_publication_material 'CrystalStructure 3.7.0' _computing_structure_refinement CRYSTALS _computing_structure_solution SIR97 _diffrn_detector_area_resol_mean 29.26 _diffrn_measured_fraction_theta_full 0.935 _diffrn_measured_fraction_theta_max 0.935 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 16896 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 0.493 _exptl_absorpt_correction_T_max 0.906 _exptl_absorpt_correction_T_min 0.780 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.310 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 908.00 _exptl_crystal_size_max 1.20 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _refine_diff_density_max 3.85 _refine_diff_density_min -1.02 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 529 _refine_ls_number_reflns 5599 _refine_ls_R_factor_gt 0.0941 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[0.0239Fo^2^ + 1.0000\s(Fo^2^)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1492 _reflns_number_gt 5599 _reflns_number_total 9535 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file ol800841v-file003.cif _cod_data_source_block '___srs080322-2' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'No' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (100 times). '_geom_angle_publ_flag' value 'No' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (174 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_formula_sum 'C44 H42 Cl6 O2 P2 ' _cod_database_code 1504711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Cl(1) Cl 0.6132(2) 0.0672(2) 0.6025(2) 0.0684(8) Uani 1.00 1 d . Cl(2) Cl 0.7998(2) -0.0098(3) 0.6765(2) 0.0920(11) Uani 1.00 1 d . Cl(3) Cl 0.6153(2) -0.15768(19) 0.5498(2) 0.0631(7) Uani 1.00 1 d . Cl(4) Cl 0.9230(3) 0.6000(2) 0.8013(3) 0.1016(13) Uani 1.00 1 d . Cl(5) Cl 1.1109(2) 0.76085(19) 0.84455(16) 0.0522(6) Uani 1.00 1 d . Cl(6) Cl 0.9301(2) 0.7478(2) 0.6901(2) 0.0694(8) Uani 1.00 1 d . P(1) P 0.78722(12) 0.35377(11) 0.43274(11) 0.0122(3) Uani 1.00 1 d . P(2) P 1.14447(12) 0.16986(11) 0.66276(10) 0.0126(3) Uani 1.00 1 d . O(1) O 1.1932(3) 0.0772(3) 0.6077(2) 0.0188(10) Uani 1.00 1 d . O(2) O 0.8282(3) 0.4208(3) 0.3738(2) 0.0171(10) Uani 1.00 1 d . C(1) C 0.3598(8) 0.1591(8) -0.0237(6) 0.062(3) Uani 1.00 1 d . C(2) C 0.2440(6) 0.1599(8) 0.1115(6) 0.057(2) Uani 1.00 1 d . C(3) C 0.3056(7) -0.0082(6) 0.0130(5) 0.046(2) Uani 1.00 1 d . C(4) C 0.3387(5) 0.1116(5) 0.0591(4) 0.0251(16) Uani 1.00 1 d . C(5) C 0.4422(4) 0.1369(5) 0.1365(4) 0.0174(14) Uani 1.00 1 d . C(6) C 0.4723(6) 0.0668(5) 0.1878(5) 0.037(2) Uani 1.00 1 d . C(7) C 0.5612(5) 0.0937(5) 0.2614(5) 0.0313(18) Uani 1.00 1 d . C(8) C 0.6278(4) 0.1901(4) 0.2902(4) 0.0138(13) Uani 1.00 1 d . C(9) C 0.5990(5) 0.2616(5) 0.2405(5) 0.0337(19) Uani 1.00 1 d . C(10) C 0.5089(5) 0.2338(5) 0.1650(5) 0.0335(19) Uani 1.00 1 d . C(11) C 0.7227(4) 0.2191(4) 0.3686(4) 0.0134(13) Uani 1.00 1 d . C(12) C 0.7738(4) 0.1536(4) 0.4080(4) 0.0147(13) Uani 1.00 1 d . C(13) C 0.8704(4) 0.2031(4) 0.4859(4) 0.0142(13) Uani 1.00 1 d . C(14) C 0.8935(4) 0.3123(4) 0.5061(4) 0.0160(13) Uani 1.00 1 d . C(15) C 0.9873(4) 0.3727(4) 0.5676(4) 0.0157(13) Uani 1.00 1 d . C(16) C 1.0600(4) 0.3207(4) 0.6119(4) 0.0161(13) Uani 1.00 1 d . C(17) C 1.0359(4) 0.2114(4) 0.5943(4) 0.0140(13) Uani 1.00 1 d . C(18) C 0.9409(4) 0.1511(4) 0.5317(4) 0.0165(14) Uani 1.00 1 d . C(19) C 1.1692(4) 0.3670(4) 0.6723(4) 0.0147(13) Uani 1.00 1 d . C(20) C 1.2279(4) 0.3002(4) 0.7030(4) 0.0151(13) Uani 1.00 1 d . C(21) C 1.3400(4) 0.3211(4) 0.7583(4) 0.0144(13) Uani 1.00 1 d . C(22) C 1.3887(4) 0.4273(4) 0.8100(4) 0.0170(14) Uani 1.00 1 d . C(23) C 1.4978(5) 0.4505(5) 0.8588(4) 0.0216(15) Uani 1.00 1 d . C(24) C 1.5640(4) 0.3689(5) 0.8544(4) 0.0212(15) Uani 1.00 1 d . C(25) C 1.5135(5) 0.2653(5) 0.8055(5) 0.0256(16) Uani 1.00 1 d . C(26) C 1.4056(5) 0.2432(5) 0.7592(4) 0.0240(16) Uani 1.00 1 d . C(27) C 1.6861(5) 0.3917(5) 0.9009(5) 0.0298(18) Uani 1.00 1 d . C(28) C 1.7260(5) 0.5091(6) 0.9485(6) 0.038(2) Uani 1.00 1 d . C(29) C 1.7558(6) 0.3489(7) 0.8221(5) 0.044(2) Uani 1.00 1 d . C(30) C 1.7032(6) 0.3381(6) 0.9810(6) 0.039(2) Uani 1.00 1 d . C(31) C 1.0898(4) 0.1484(4) 0.7670(4) 0.0150(13) Uani 1.00 1 d . C(32) C 1.0552(5) 0.2299(5) 0.8375(5) 0.0275(18) Uani 1.00 1 d . C(33) C 1.0060(6) 0.2095(6) 0.9131(5) 0.034(2) Uani 1.00 1 d . C(34) C 0.9883(5) 0.1106(6) 0.9197(5) 0.0294(18) Uani 1.00 1 d . C(35) C 1.0226(5) 0.0271(5) 0.8510(5) 0.0278(18) Uani 1.00 1 d . C(36) C 1.0734(5) 0.0469(5) 0.7747(4) 0.0239(16) Uani 1.00 1 d . C(37) C 0.6938(4) 0.4141(4) 0.5119(4) 0.0158(14) Uani 1.00 1 d . C(38) C 0.6986(5) 0.5239(5) 0.5383(5) 0.0269(17) Uani 1.00 1 d . C(39) C 0.6316(6) 0.5734(6) 0.6031(5) 0.035(2) Uani 1.00 1 d . C(40) C 0.5587(6) 0.5131(6) 0.6384(5) 0.0331(19) Uani 1.00 1 d . C(41) C 0.5531(5) 0.4059(6) 0.6134(5) 0.0322(19) Uani 1.00 1 d . C(42) C 0.6217(5) 0.3556(5) 0.5501(4) 0.0260(16) Uani 1.00 1 d . C(43) C 0.6948(6) -0.0343(6) 0.5765(6) 0.043(2) Uani 1.00 1 d . C(44) C 1.0110(9) 0.6742(9) 0.7533(7) 0.067(3) Uani 1.00 1 d . H(1) H 0.3133 0.1178 -0.0828 0.072 Uiso 1.00 1 c R H(2) H 0.4351 0.1607 -0.0335 0.072 Uiso 1.00 1 c R H(3) H 0.3420 0.2289 -0.0059 0.072 Uiso 1.00 1 c R H(4) H 0.2750 0.2211 0.1644 0.064 Uiso 1.00 1 c R H(5) H 0.2064 0.1099 0.1362 0.064 Uiso 1.00 1 c R H(6) H 0.1931 0.1784 0.0664 0.064 Uiso 1.00 1 c R H(7) H 0.2271 -0.0228 -0.0026 0.050 Uiso 1.00 1 c R H(8) H 0.3304 -0.0430 0.0585 0.050 Uiso 1.00 1 c R H(9) H 0.3373 -0.0325 -0.0453 0.050 Uiso 1.00 1 c R H(10) H 0.4294 -0.0010 0.1702 0.042 Uiso 1.00 1 c R H(11) H 0.5784 0.0436 0.2938 0.037 Uiso 1.00 1 c R H(12) H 0.6414 0.3297 0.2583 0.040 Uiso 1.00 1 c R H(13) H 0.4919 0.2830 0.1314 0.041 Uiso 1.00 1 c R H(14) H 0.7503 0.0797 0.3871 0.016 Uiso 1.00 1 c R H(15) H 1.0017 0.4467 0.5791 0.018 Uiso 1.00 1 c R H(16) H 0.9267 0.0771 0.5195 0.021 Uiso 1.00 1 c R H(17) H 1.1965 0.4398 0.6879 0.017 Uiso 1.00 1 c R H(18) H 1.3463 0.4829 0.8109 0.019 Uiso 1.00 1 c R H(19) H 1.5282 0.5213 0.8945 0.024 Uiso 1.00 1 c R H(20) H 1.5553 0.2093 0.8047 0.031 Uiso 1.00 1 c R H(21) H 1.3749 0.1721 0.7251 0.026 Uiso 1.00 1 c R H(22) H 1.7532 0.5371 0.9007 0.041 Uiso 1.00 1 c R H(23) H 1.7837 0.5198 1.0021 0.041 Uiso 1.00 1 c R H(24) H 1.6662 0.5438 0.9716 0.041 Uiso 1.00 1 c R H(25) H 1.7637 0.2783 0.8188 0.050 Uiso 1.00 1 c R H(26) H 1.8270 0.3902 0.8369 0.050 Uiso 1.00 1 c R H(27) H 1.7195 0.3505 0.7606 0.050 Uiso 1.00 1 c R H(28) H 1.6936 0.3845 1.0425 0.048 Uiso 1.00 1 c R H(29) H 1.7757 0.3193 0.9857 0.048 Uiso 1.00 1 c R H(30) H 1.6501 0.2765 0.9641 0.048 Uiso 1.00 1 c R H(31) H 1.0661 0.2994 0.8330 0.037 Uiso 1.00 1 c R H(32) H 0.9840 0.2658 0.9611 0.044 Uiso 1.00 1 c R H(33) H 0.9536 0.0977 0.9716 0.039 Uiso 1.00 1 c R H(34) H 1.0103 -0.0426 0.8550 0.036 Uiso 1.00 1 c R H(35) H 1.0975 -0.0089 0.7276 0.028 Uiso 1.00 1 c R H(36) H 0.7473 0.5637 0.5112 0.034 Uiso 1.00 1 c R H(37) H 0.6361 0.6479 0.6226 0.043 Uiso 1.00 1 c R H(38) H 0.5114 0.5476 0.6813 0.040 Uiso 1.00 1 c R H(39) H 0.5028 0.3663 0.6393 0.040 Uiso 1.00 1 c R H(40) H 0.6200 0.2814 0.5327 0.030 Uiso 1.00 1 c R H(41) H 0.7285 -0.0324 0.5206 0.050 Uiso 1.00 1 c R H(42) H 1.0472 0.6280 0.7076 0.076 Uiso 1.00 1 c R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl(1) 0.0735(18) 0.0512(15) 0.0856(19) 0.0200(13) 0.0242(15) 0.0206(13) Cl(2) 0.0699(18) 0.133(3) 0.0691(18) -0.0338(18) -0.0288(15) 0.057(2) Cl(3) 0.0622(15) 0.0347(11) 0.0864(18) -0.0063(10) 0.0090(13) 0.0147(12) Cl(4) 0.101(2) 0.072(2) 0.137(3) -0.0078(18) 0.074(2) 0.026(2) Cl(5) 0.0645(14) 0.0449(12) 0.0422(11) 0.0127(11) 0.0061(10) 0.0048(9) Cl(6) 0.0626(16) 0.0750(19) 0.0590(15) 0.0036(14) 0.0102(12) 0.0044(13) P(1) 0.0107(6) 0.0094(7) 0.0166(7) 0.0014(5) -0.0007(5) 0.0053(5) P(2) 0.0129(7) 0.0091(7) 0.0152(7) 0.0005(5) -0.0013(5) 0.0045(5) O(1) 0.024(2) 0.011(2) 0.020(2) 0.0037(17) -0.0001(17) 0.0032(16) O(2) 0.017(2) 0.0103(19) 0.022(2) -0.0017(16) 0.0007(16) 0.0046(16) C(1) 0.068(6) 0.081(7) 0.031(4) -0.025(5) -0.020(4) 0.033(4) C(2) 0.030(4) 0.081(7) 0.049(5) 0.027(4) -0.005(3) 0.002(4) C(3) 0.042(4) 0.044(5) 0.039(4) -0.004(3) -0.022(3) 0.006(3) C(4) 0.016(2) 0.034(3) 0.019(3) -0.001(2) -0.007(2) 0.004(2) C(5) 0.013(2) 0.024(3) 0.017(2) 0.006(2) -0.001(2) 0.010(2) C(6) 0.041(4) 0.026(3) 0.038(4) -0.021(3) -0.020(3) 0.017(3) C(7) 0.038(3) 0.022(3) 0.032(3) -0.011(3) -0.014(3) 0.018(2) C(8) 0.014(2) 0.012(2) 0.015(2) 0.003(2) -0.001(2) 0.004(2) C(9) 0.027(3) 0.019(3) 0.054(4) -0.002(2) -0.017(3) 0.020(3) C(10) 0.033(3) 0.029(3) 0.040(4) 0.002(3) -0.016(3) 0.022(3) C(11) 0.016(2) 0.011(2) 0.012(2) -0.001(2) 0.003(2) 0.002(2) C(12) 0.015(2) 0.012(2) 0.014(2) -0.002(2) -0.001(2) 0.001(2) C(13) 0.012(2) 0.009(2) 0.019(2) -0.003(2) -0.001(2) 0.003(2) C(14) 0.019(2) 0.011(2) 0.018(2) 0.001(2) -0.000(2) 0.006(2) C(15) 0.012(2) 0.011(2) 0.022(2) -0.001(2) -0.005(2) 0.005(2) C(16) 0.020(2) 0.011(2) 0.017(2) -0.001(2) -0.002(2) 0.006(2) C(17) 0.018(2) 0.009(2) 0.015(2) 0.002(2) 0.004(2) 0.003(2) C(18) 0.020(2) 0.008(2) 0.024(2) 0.004(2) 0.003(2) 0.007(2) C(19) 0.014(2) 0.011(2) 0.017(2) 0.001(2) -0.002(2) 0.003(2) C(20) 0.012(2) 0.017(2) 0.017(2) -0.000(2) 0.002(2) 0.008(2) C(21) 0.010(2) 0.015(2) 0.018(2) 0.002(2) 0.001(2) 0.005(2) C(22) 0.013(2) 0.013(2) 0.021(2) 0.001(2) 0.001(2) 0.001(2) C(23) 0.021(3) 0.023(3) 0.016(2) 0.002(2) -0.003(2) 0.002(2) C(24) 0.014(2) 0.027(3) 0.022(3) -0.001(2) -0.000(2) 0.009(2) C(25) 0.017(3) 0.022(3) 0.038(3) 0.003(2) -0.003(2) 0.011(2) C(26) 0.021(3) 0.013(3) 0.032(3) -0.004(2) -0.008(2) 0.005(2) C(27) 0.010(2) 0.035(4) 0.043(4) 0.005(2) -0.009(2) 0.014(3) C(28) 0.019(3) 0.039(4) 0.045(4) -0.007(3) -0.012(3) 0.008(3) C(29) 0.024(3) 0.057(5) 0.043(4) 0.012(3) 0.003(3) 0.002(4) C(30) 0.029(3) 0.047(4) 0.045(4) 0.002(3) -0.010(3) 0.025(4) C(31) 0.013(2) 0.016(2) 0.016(2) 0.002(2) 0.000(2) 0.005(2) C(32) 0.041(3) 0.022(3) 0.030(3) 0.014(3) 0.018(3) 0.014(2) C(33) 0.043(4) 0.040(4) 0.026(3) 0.016(3) 0.014(3) 0.013(3) C(34) 0.020(3) 0.051(4) 0.027(3) 0.007(3) 0.003(2) 0.026(3) C(35) 0.027(3) 0.032(3) 0.030(3) 0.001(3) 0.004(2) 0.019(3) C(36) 0.027(3) 0.021(3) 0.021(3) -0.004(2) -0.001(2) 0.008(2) C(37) 0.016(2) 0.016(2) 0.018(2) 0.005(2) 0.002(2) 0.008(2) C(38) 0.032(3) 0.019(3) 0.035(3) 0.008(2) 0.011(2) 0.012(2) C(39) 0.044(4) 0.027(3) 0.036(3) 0.011(3) 0.015(3) 0.007(3) C(40) 0.031(3) 0.043(4) 0.027(3) 0.017(3) 0.009(2) 0.008(3) C(41) 0.027(3) 0.041(4) 0.033(3) 0.010(3) 0.015(2) 0.011(3) C(42) 0.027(3) 0.021(3) 0.026(3) -0.004(2) 0.004(2) 0.005(2) C(43) 0.034(4) 0.050(5) 0.040(4) -0.001(3) -0.000(3) 0.015(4) C(44) 0.069(6) 0.069(7) 0.054(5) -0.006(5) 0.036(5) -0.001(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, 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_publ_flag O(2) P(1) C(11) 118.6(2) no O(2) P(1) C(14) 115.7(2) no O(2) P(1) C(37) 112.6(2) no C(11) P(1) C(14) 92.8(2) no C(11) P(1) C(37) 107.0(2) no C(14) P(1) C(37) 108.2(2) no O(1) P(2) C(17) 116.5(2) no O(1) P(2) C(20) 119.2(2) no O(1) P(2) C(31) 111.7(2) no C(17) P(2) C(20) 92.9(2) no C(17) P(2) C(31) 106.4(2) no C(20) P(2) C(31) 108.1(2) no C(1) C(4) C(2) 110.1(7) no C(1) C(4) C(3) 108.1(6) no C(1) C(4) C(5) 110.4(6) no C(2) C(4) C(3) 109.8(6) no C(2) C(4) C(5) 107.4(5) no C(3) C(4) C(5) 111.0(6) no C(4) C(5) C(6) 122.6(5) no C(4) C(5) C(10) 121.7(6) no C(6) C(5) C(10) 115.6(5) no C(5) C(6) C(7) 121.7(6) no C(6) C(7) C(8) 123.0(7) no C(7) C(8) C(9) 116.3(5) no C(7) C(8) C(11) 123.2(6) no C(9) C(8) C(11) 120.5(5) no C(8) C(9) C(10) 120.6(6) no C(5) C(10) C(9) 122.8(7) no P(1) C(11) C(8) 124.3(4) no P(1) C(11) C(12) 108.9(3) no C(8) C(11) C(12) 126.8(4) no C(11) C(12) C(13) 116.1(5) no C(12) C(13) C(14) 113.5(5) no C(12) C(13) C(18) 126.5(5) no C(14) C(13) C(18) 119.8(4) no P(1) C(14) C(13) 108.3(3) no P(1) C(14) C(15) 128.4(5) no C(13) C(14) C(15) 123.2(5) no C(14) C(15) C(16) 117.3(5) no C(15) C(16) C(17) 119.9(4) no C(15) C(16) C(19) 126.6(5) no C(17) C(16) C(19) 113.3(5) no P(2) C(17) C(16) 108.6(3) no P(2) C(17) C(18) 129.2(4) no C(16) C(17) C(18) 122.2(5) no C(13) C(18) C(17) 117.6(5) no C(16) C(19) C(20) 116.2(5) no P(2) C(20) C(19) 108.6(3) no P(2) C(20) C(21) 122.6(4) no C(19) C(20) C(21) 128.8(5) no C(20) C(21) C(22) 119.5(5) no C(20) C(21) C(26) 123.3(4) no C(22) C(21) C(26) 117.1(4) no C(21) C(22) C(23) 121.0(5) no C(22) C(23) C(24) 120.3(5) no C(23) C(24) C(25) 117.5(5) no C(23) C(24) C(27) 122.0(5) no C(25) C(24) C(27) 120.5(6) no C(24) C(25) C(26) 121.6(6) no C(21) C(26) C(25) 122.5(5) no C(24) C(27) C(28) 112.5(6) no C(24) C(27) C(29) 109.0(5) no C(24) C(27) C(30) 109.7(6) no C(28) C(27) C(29) 108.7(6) no C(28) C(27) C(30) 107.5(6) no C(29) C(27) C(30) 109.4(6) no P(2) C(31) C(32) 121.6(5) no P(2) C(31) C(36) 119.7(4) no C(32) C(31) C(36) 118.6(6) no C(31) C(32) C(33) 120.3(7) no C(32) C(33) C(34) 121.2(6) no C(33) C(34) C(35) 120.2(7) no C(34) C(35) C(36) 119.2(7) no C(31) C(36) C(35) 120.5(6) no P(1) C(37) C(38) 118.2(5) no P(1) C(37) C(42) 121.7(4) no C(38) C(37) C(42) 120.0(6) no C(37) C(38) C(39) 119.7(7) no C(38) C(39) C(40) 119.2(7) no C(39) C(40) C(41) 121.8(7) no C(40) C(41) C(42) 119.5(7) no C(37) C(42) C(41) 119.8(6) no Cl(1) C(43) Cl(2) 108.1(4) no Cl(1) C(43) Cl(3) 111.5(4) no Cl(2) C(43) Cl(3) 112.2(5) no Cl(4) C(44) Cl(5) 111.7(6) no Cl(4) C(44) Cl(6) 109.0(6) no Cl(5) C(44) Cl(6) 109.6(6) no C(4) C(1) H(1) 109.0 no C(4) C(1) H(2) 111.0 no C(4) C(1) H(3) 108.4 no H(1) C(1) H(2) 109.5 no H(1) C(1) H(3) 109.5 no H(2) C(1) H(3) 109.5 no C(4) C(2) H(4) 109.1 no C(4) C(2) H(5) 109.3 no C(4) C(2) H(6) 110.1 no H(4) C(2) H(5) 109.5 no H(4) C(2) H(6) 109.5 no H(5) C(2) H(6) 109.5 no C(4) C(3) H(7) 108.4 no C(4) C(3) H(8) 109.7 no C(4) C(3) H(9) 110.4 no H(7) C(3) H(8) 109.5 no H(7) C(3) H(9) 109.5 no H(8) C(3) H(9) 109.5 no C(5) C(6) H(10) 118.5 no C(7) C(6) H(10) 119.9 no C(6) C(7) H(11) 118.6 no C(8) C(7) H(11) 118.4 no C(8) C(9) H(12) 119.8 no C(10) C(9) H(12) 119.7 no C(5) C(10) H(13) 118.1 no C(9) C(10) H(13) 119.1 no C(11) C(12) H(14) 122.3 no C(13) C(12) H(14) 121.5 no C(14) C(15) H(15) 121.4 no C(16) C(15) H(15) 121.3 no C(13) C(18) H(16) 121.3 no C(17) C(18) H(16) 121.1 no C(16) C(19) H(17) 121.7 no C(20) C(19) H(17) 122.1 no C(21) C(22) H(18) 119.4 no C(23) C(22) H(18) 119.6 no C(22) C(23) H(19) 119.8 no C(24) C(23) H(19) 119.8 no C(24) C(25) H(20) 118.8 no C(26) C(25) H(20) 119.6 no C(21) C(26) H(21) 118.4 no C(25) C(26) H(21) 119.1 no C(27) C(28) H(22) 108.6 no C(27) C(28) H(23) 110.0 no C(27) C(28) H(24) 109.8 no H(22) C(28) H(23) 109.5 no H(22) C(28) H(24) 109.5 no H(23) C(28) H(24) 109.5 no C(27) C(29) H(25) 108.9 no C(27) C(29) H(26) 110.4 no C(27) C(29) H(27) 109.0 no H(25) C(29) H(26) 109.5 no H(25) C(29) H(27) 109.5 no H(26) C(29) H(27) 109.5 no C(27) C(30) H(28) 109.9 no C(27) C(30) H(29) 109.9 no C(27) C(30) H(30) 108.6 no H(28) C(30) H(29) 109.5 no H(28) C(30) H(30) 109.5 no H(29) C(30) H(30) 109.5 no C(31) C(32) H(31) 119.3 no C(33) C(32) H(31) 120.4 no C(32) C(33) H(32) 119.5 no C(34) C(33) H(32) 119.3 no C(33) C(34) H(33) 120.2 no C(35) C(34) H(33) 119.7 no C(34) C(35) H(34) 120.7 no C(36) C(35) H(34) 120.1 no C(31) C(36) H(35) 119.2 no C(35) C(36) H(35) 120.3 no C(37) C(38) H(36) 119.9 no C(39) C(38) H(36) 120.4 no C(38) C(39) H(37) 119.9 no C(40) C(39) H(37) 120.9 no C(39) C(40) H(38) 118.5 no C(41) C(40) H(38) 119.7 no C(40) C(41) H(39) 120.1 no C(42) C(41) H(39) 120.4 no C(37) C(42) H(40) 119.4 no C(41) C(42) H(40) 120.8 no Cl(1) C(43) H(41) 108.7 no Cl(2) C(43) H(41) 108.0 no Cl(3) C(43) H(41) 108.3 no Cl(4) C(44) H(42) 108.6 no Cl(5) C(44) H(42) 108.6 no Cl(6) C(44) H(42) 109.2 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cl(1) C(43) 1.751(9) no Cl(2) C(43) 1.745(8) no Cl(3) C(43) 1.746(8) no Cl(4) C(44) 1.726(13) no Cl(5) C(44) 1.738(9) no Cl(6) C(44) 1.816(13) no P(1) O(2) 1.493(5) no P(1) C(11) 1.818(5) no P(1) C(14) 1.815(6) no P(1) C(37) 1.795(6) no P(2) O(1) 1.490(4) no P(2) C(17) 1.795(6) no P(2) C(20) 1.828(5) no P(2) C(31) 1.795(6) no C(1) C(4) 1.539(13) no C(2) C(4) 1.553(11) no C(3) C(4) 1.538(10) no C(4) C(5) 1.527(8) no C(5) C(6) 1.405(11) no C(5) C(10) 1.385(9) no C(6) C(7) 1.367(9) no C(7) C(8) 1.379(8) no C(8) C(9) 1.401(11) no C(8) C(11) 1.458(7) no C(9) C(10) 1.393(9) no C(11) C(12) 1.344(9) no C(12) C(13) 1.482(7) no C(13) C(14) 1.398(8) no C(13) C(18) 1.389(9) no C(14) C(15) 1.386(7) no C(15) C(16) 1.394(9) no C(16) C(17) 1.406(8) no C(16) C(19) 1.477(7) no C(17) C(18) 1.400(7) no C(19) C(20) 1.343(9) no C(20) C(21) 1.464(7) no C(21) C(22) 1.429(7) no C(21) C(26) 1.384(9) no C(22) C(23) 1.397(8) no C(23) C(24) 1.420(10) no C(24) C(25) 1.400(8) no C(24) C(27) 1.529(8) no C(25) C(26) 1.373(8) no C(27) C(28) 1.524(10) no C(27) C(29) 1.514(10) no C(27) C(30) 1.531(13) no C(31) C(32) 1.398(8) no C(31) C(36) 1.393(9) no C(32) C(33) 1.381(11) no C(33) C(34) 1.355(12) no C(34) C(35) 1.398(9) no C(35) C(36) 1.398(10) no C(37) C(38) 1.402(9) no C(37) C(42) 1.384(10) no C(38) C(39) 1.384(10) no C(39) C(40) 1.380(12) no C(40) C(41) 1.368(11) no C(41) C(42) 1.389(10) no C(1) H(1) 0.950 no C(1) H(2) 0.950 no C(1) H(3) 0.950 no C(2) H(4) 0.950 no C(2) H(5) 0.950 no C(2) H(6) 0.950 no C(3) H(7) 0.950 no C(3) H(8) 0.950 no C(3) H(9) 0.950 no C(6) H(10) 0.950 no C(7) H(11) 0.950 no C(9) H(12) 0.950 no C(10) H(13) 0.950 no C(12) H(14) 0.950 no C(15) H(15) 0.950 no C(18) H(16) 0.950 no C(19) H(17) 0.950 no C(22) H(18) 0.950 no C(23) H(19) 0.950 no C(25) H(20) 0.950 no C(26) H(21) 0.950 no C(28) H(22) 0.950 no C(28) H(23) 0.950 no C(28) H(24) 0.950 no C(29) H(25) 0.950 no C(29) H(26) 0.950 no C(29) H(27) 0.950 no C(30) H(28) 0.950 no C(30) H(29) 0.950 no C(30) H(30) 0.950 no C(32) H(31) 0.950 no C(33) H(32) 0.950 no C(34) H(33) 0.950 no C(35) H(34) 0.950 no C(36) H(35) 0.950 no C(38) H(36) 0.950 no C(39) H(37) 0.950 no C(40) H(38) 0.950 no C(41) H(39) 0.950 no C(42) H(40) 0.950 no C(43) H(41) 0.950 no C(44) H(42) 0.950 no