#------------------------------------------------------------------------------ #$Date: 2016-03-21 08:19:19 +0000 (Mon, 21 Mar 2016) $ #$Revision: 178645 $ #$URL: svn://www.crystallography.net/cod/cif/4/07/56/4075693.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_4075693 loop_ _publ_author_name 'Eberhard, Michael R.' 'Heslop, Katie M.' 'Orpen, A. Guy' 'Pringle, Paul G.' _publ_section_title ; Nine-Membered Trans Square-Planar Chelates Formed by a bisbi Analogue ; _journal_issue 3 _journal_name_full Organometallics _journal_page_first 335 _journal_paper_doi 10.1021/om049136m _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C32 H42 Cl3 O P2 Rh' _chemical_formula_weight 713.86 _chemical_name_systematic ; ? ; _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _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 102.501(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.7591(14) _cell_length_b 11.2544(9) _cell_length_c 17.1493(15) _cell_measurement_reflns_used 238 _cell_measurement_temperature 173(2) _cell_volume 3157.9(5) _computing_cell_refinement 'SAINT (Siemens, 1995b)' _computing_data_collection 'SMART (Siemens, 1995b)' _computing_data_reduction 'SAINT (Siemens, 1995b)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _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 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 10019 _diffrn_reflns_theta_full 27.52 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_min 2.20 _diffrn_standards_decay_% none _exptl_absorpt_coefficient_mu 0.921 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.896167 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 1472 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.442 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.063 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.016(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 362 _refine_ls_number_reflns 6361 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0286 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.0630 _reflns_number_gt 5922 _reflns_number_total 6361 _reflns_threshold_expression >2sigma(I) _cod_data_source_file om049136msi20041109_034348.cif _cod_data_source_block 2(hanoi) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M Cc _cod_database_code 4075693 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh -0.482221(12) 0.979821(18) 1.260720(12) 0.01757(6) Uani 1 1 d . . . P1 P -0.53280(5) 1.16240(7) 1.21406(5) 0.01789(16) Uani 1 1 d . A . P2 P -0.41389(5) 0.83239(7) 1.34161(5) 0.01824(16) Uani 1 1 d . A . C1 C -0.47573(19) 1.2696(3) 1.28709(17) 0.0223(7) Uani 1 1 d . . . H1A H -0.4177 1.2694 1.2832 0.027 Uiso 1 1 calc R A . H1B H -0.4976 1.3504 1.2731 0.027 Uiso 1 1 calc R . . C2 C -0.4806(2) 1.2424(3) 1.37288(19) 0.0211(6) Uani 1 1 d . A . C3 C -0.5474(2) 1.2879(3) 1.39921(19) 0.0270(7) Uani 1 1 d . . . H3A H -0.5870 1.3332 1.3634 0.032 Uiso 1 1 calc R A . C4 C -0.5576(2) 1.2688(3) 1.4761(2) 0.0353(9) Uani 1 1 d . A . H4A H -0.6036 1.3014 1.4925 0.042 Uiso 1 1 calc R . . C5 C -0.5014(2) 1.2031(3) 1.5287(2) 0.0299(8) Uani 1 1 d . . . H5A H -0.5086 1.1890 1.5813 0.036 Uiso 1 1 calc R A . C6 C -0.4344(2) 1.1577(3) 1.50429(19) 0.0249(7) Uani 1 1 d . A . H6A H -0.3954 1.1126 1.5410 0.030 Uiso 1 1 calc R . . C7 C -0.42200(19) 1.1762(3) 1.42683(19) 0.0185(7) Uani 1 1 d . . . C8 C -0.34290(19) 1.1319(3) 1.40928(17) 0.0196(6) Uani 1 1 d . A . C9 C -0.2895(2) 1.2157(3) 1.39010(19) 0.0240(7) Uani 1 1 d . . . H9A H -0.3071 1.2960 1.3826 0.029 Uiso 1 1 calc R A . C10 C -0.2116(2) 1.1869(3) 1.38144(19) 0.0265(7) Uani 1 1 d . A . H10A H -0.1766 1.2465 1.3683 0.032 Uiso 1 1 calc R . . C11 C -0.1853(2) 1.0706(3) 1.39208(19) 0.0273(7) Uani 1 1 d . . . H11A H -0.1320 1.0490 1.3864 0.033 Uiso 1 1 calc R A . C12 C -0.23799(19) 0.9857(3) 1.41114(19) 0.0238(7) Uani 1 1 d . A . H12A H -0.2195 0.9059 1.4187 0.029 Uiso 1 1 calc R . . C13 C -0.31722(18) 1.0127(3) 1.41967(17) 0.0203(6) Uani 1 1 d . . . C14 C -0.37054(19) 0.9109(3) 1.43604(18) 0.0213(6) Uani 1 1 d . A . H14A H -0.4153 0.9420 1.4597 0.026 Uiso 1 1 calc R . . H14B H -0.3376 0.8551 1.4746 0.026 Uiso 1 1 calc R . . C15 C -0.5218(2) 1.2133(3) 1.1154(2) 0.0211(7) Uani 1 1 d . . . H15A H -0.4624 1.2095 1.1142 0.025 Uiso 1 1 calc R A . C16 C -0.5671(2) 1.1216(3) 1.0551(2) 0.0285(7) Uani 1 1 d . A . H16A H -0.5604 1.1447 1.0011 0.034 Uiso 1 1 calc R . . H16B H -0.5402 1.0435 1.0677 0.034 Uiso 1 1 calc R . . C17 C -0.6585(2) 1.1067(3) 1.0522(2) 0.0354(9) Uani 1 1 d . . . H17A H -0.6775 1.0334 1.0219 0.042 Uiso 1 1 calc R A . H17B H -0.6880 1.1743 1.0221 0.042 Uiso 1 1 calc R . . C18 C -0.6826(2) 1.0994(3) 1.1335(2) 0.0322(8) Uani 1 1 d . A . H18A H -0.6691 1.0187 1.1554 0.039 Uiso 1 1 calc R . . H18B H -0.7427 1.1086 1.1243 0.039 Uiso 1 1 calc R . . C19 C -0.6428(2) 1.1908(3) 1.1982(2) 0.0252(7) Uani 1 1 d . . . H19A H -0.6604 1.1708 1.2487 0.030 Uiso 1 1 calc R A . C20 C -0.6644(2) 1.3216(3) 1.1783(2) 0.0294(8) Uani 1 1 d . A . H20A H -0.6391 1.3705 1.2252 0.035 Uiso 1 1 calc R . . H20B H -0.7244 1.3307 1.1701 0.035 Uiso 1 1 calc R . . C21 C -0.6374(2) 1.3717(3) 1.1043(2) 0.0323(8) Uani 1 1 d . . . H21A H -0.6750 1.3409 1.0558 0.039 Uiso 1 1 calc R A . H21B H -0.6437 1.4592 1.1042 0.039 Uiso 1 1 calc R . . C22 C -0.5503(2) 1.3429(3) 1.0984(2) 0.0266(7) Uani 1 1 d . A . H22A H -0.5129 1.3950 1.1362 0.032 Uiso 1 1 calc R . . H22B H -0.5441 1.3637 1.0439 0.032 Uiso 1 1 calc R . . C23 C -0.33227(19) 0.7453(3) 1.31159(19) 0.0230(7) Uani 1 1 d . . . H23A H -0.2904 0.8023 1.3003 0.028 Uiso 1 1 calc R A . C24 C -0.3732(2) 0.6850(3) 1.2322(2) 0.0292(7) Uani 1 1 d . A . H24A H -0.3914 0.7481 1.1921 0.035 Uiso 1 1 calc R . . H24B H -0.3311 0.6376 1.2137 0.035 Uiso 1 1 calc R . . C25 C -0.4462(3) 0.6038(3) 1.2331(2) 0.0342(9) Uani 1 1 d . . . H25A H -0.4250 0.5259 1.2551 0.041 Uiso 1 1 calc R A . H25B H -0.4756 0.5906 1.1772 0.041 Uiso 1 1 calc R . . C26 C -0.5083(2) 0.6475(3) 1.2806(2) 0.0326(9) Uani 1 1 d . A . H26A H -0.5431 0.5794 1.2884 0.039 Uiso 1 1 calc R . . H26B H -0.5442 0.7069 1.2476 0.039 Uiso 1 1 calc R . . C27 C -0.47307(19) 0.7040(3) 1.3636(2) 0.0239(7) Uani 1 1 d . . . H27A H -0.5200 0.7347 1.3851 0.029 Uiso 1 1 calc R A . C28 C -0.4232(2) 0.6211(3) 1.4263(2) 0.0303(8) Uani 1 1 d . A . H28A H -0.4588 0.5544 1.4351 0.036 Uiso 1 1 calc R . . H28B H -0.4077 0.6653 1.4773 0.036 Uiso 1 1 calc R . . C29 C -0.3452(2) 0.5687(3) 1.4069(2) 0.0356(9) Uani 1 1 d . . . H29A H -0.3610 0.5074 1.3651 0.043 Uiso 1 1 calc R A . H29B H -0.3137 0.5287 1.4553 0.043 Uiso 1 1 calc R . . C30 C -0.2890(2) 0.6592(3) 1.3783(2) 0.0310(8) Uani 1 1 d . A . H30A H -0.2463 0.6151 1.3584 0.037 Uiso 1 1 calc R . . H30B H -0.2612 0.7070 1.4247 0.037 Uiso 1 1 calc R . . Cl1 Cl -0.59251(8) 0.95482(12) 1.32732(8) 0.0246(4) Uani 0.775(5) 1 d P A 1 O1 O -0.3447(3) 1.0128(4) 1.1809(3) 0.0371(11) Uani 0.775(5) 1 d P A 1 C31 C -0.3986(4) 0.9975(4) 1.2110(3) 0.0224(11) Uani 0.775(5) 1 d P A 1 Cl1' Cl -0.3693(4) 1.0088(6) 1.1963(4) 0.0246(4) Uani 0.225(5) 1 d P A 2 O1' O -0.6196(10) 0.9506(16) 1.3390(10) 0.0371(11) Uani 0.225(5) 1 d P A 2 C31' C -0.5680(13) 0.9577(17) 1.3044(12) 0.0224(11) Uani 0.225(5) 1 d P A 2 C99 C -0.2356(3) 1.2697(4) 1.1872(2) 0.0432(10) Uani 1 1 d . . . H99A H -0.1927 1.3047 1.2299 0.052 Uiso 1 1 calc R . . H99B H -0.2510 1.1918 1.2064 0.052 Uiso 1 1 calc R . . Cl98 Cl -0.19643(8) 1.24830(13) 1.10192(7) 0.0690(4) Uani 1 1 d . . . Cl99 Cl -0.32092(7) 1.36293(11) 1.16888(9) 0.0655(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01713(10) 0.01628(10) 0.01850(10) 0.00053(12) 0.00208(7) 0.00004(13) P1 0.0175(4) 0.0187(4) 0.0166(4) 0.0016(3) 0.0018(3) 0.0003(3) P2 0.0166(4) 0.0159(4) 0.0218(4) 0.0005(3) 0.0033(3) 0.0010(3) C1 0.0242(18) 0.0223(16) 0.0182(15) 0.0013(11) 0.0000(14) -0.0015(13) C2 0.0251(17) 0.0169(15) 0.0200(16) -0.0032(12) 0.0019(13) -0.0027(13) C3 0.0227(17) 0.0331(18) 0.0238(17) -0.0013(13) 0.0022(13) 0.0090(14) C4 0.030(2) 0.047(2) 0.030(2) -0.0033(16) 0.0093(16) 0.0127(16) C5 0.032(2) 0.038(2) 0.0198(17) 0.0014(14) 0.0070(14) 0.0036(15) C6 0.0291(18) 0.0259(17) 0.0186(16) 0.0016(12) 0.0024(14) 0.0023(14) C7 0.0194(16) 0.0166(16) 0.0184(17) -0.0035(12) 0.0016(13) -0.0003(12) C8 0.0205(16) 0.0219(16) 0.0154(15) -0.0026(11) 0.0016(12) -0.0019(12) C9 0.0246(17) 0.0236(17) 0.0210(17) -0.0021(12) -0.0013(13) -0.0018(13) C10 0.0222(17) 0.0333(19) 0.0237(17) -0.0006(13) 0.0044(13) -0.0070(14) C11 0.0179(16) 0.0375(19) 0.0262(18) -0.0069(14) 0.0039(13) -0.0022(14) C12 0.0197(16) 0.0252(16) 0.0245(16) -0.0048(13) 0.0004(12) 0.0047(13) C13 0.0171(15) 0.0259(16) 0.0152(14) -0.0010(11) -0.0024(11) -0.0011(12) C14 0.0223(16) 0.0183(16) 0.0223(16) 0.0015(11) 0.0028(13) 0.0002(12) C15 0.0180(17) 0.0265(18) 0.0188(17) 0.0050(13) 0.0036(13) -0.0024(14) C16 0.0339(19) 0.032(2) 0.0199(17) -0.0021(13) 0.0056(15) -0.0010(15) C17 0.036(2) 0.037(2) 0.027(2) -0.0034(15) -0.0059(16) -0.0100(16) C18 0.0180(17) 0.042(2) 0.034(2) 0.0068(16) 0.0012(14) -0.0056(15) C19 0.0185(16) 0.0321(19) 0.0250(18) 0.0074(14) 0.0046(13) 0.0031(14) C20 0.0259(18) 0.033(2) 0.0289(19) 0.0061(14) 0.0055(14) 0.0117(14) C21 0.039(2) 0.0271(19) 0.0305(19) 0.0090(14) 0.0065(16) 0.0095(15) C22 0.0317(19) 0.0241(18) 0.0228(17) 0.0041(13) 0.0035(14) -0.0006(14) C23 0.0192(16) 0.0210(16) 0.0296(18) -0.0004(13) 0.0067(13) 0.0008(12) C24 0.0353(19) 0.0238(17) 0.0308(19) -0.0049(13) 0.0118(15) 0.0009(14) C25 0.039(2) 0.0237(19) 0.040(2) -0.0079(16) 0.0081(17) -0.0066(17) C26 0.0259(19) 0.0225(19) 0.048(2) -0.0033(16) 0.0051(16) -0.0078(15) C27 0.0222(16) 0.0194(16) 0.0316(18) 0.0047(13) 0.0093(13) -0.0007(13) C28 0.033(2) 0.0230(18) 0.036(2) 0.0102(14) 0.0101(16) -0.0003(14) C29 0.036(2) 0.0244(18) 0.046(2) 0.0112(16) 0.0084(17) 0.0099(16) C30 0.0263(18) 0.0233(18) 0.043(2) -0.0016(14) 0.0065(15) 0.0099(14) Cl1 0.0229(8) 0.0253(6) 0.0271(7) 0.0064(5) 0.0088(5) 0.0011(6) O1 0.030(2) 0.039(2) 0.049(2) 0.0081(16) 0.0225(19) 0.0017(17) C31 0.031(3) 0.016(2) 0.021(2) -0.0008(16) 0.0061(19) 0.001(2) Cl1' 0.0229(8) 0.0253(6) 0.0271(7) 0.0064(5) 0.0088(5) 0.0011(6) O1' 0.030(2) 0.039(2) 0.049(2) 0.0081(16) 0.0225(19) 0.0017(17) C31' 0.031(3) 0.016(2) 0.021(2) -0.0008(16) 0.0061(19) 0.001(2) C99 0.047(2) 0.050(3) 0.034(2) -0.0007(17) 0.0127(18) -0.0064(19) Cl98 0.0626(8) 0.1065(11) 0.0415(7) -0.0194(6) 0.0194(6) 0.0074(7) Cl99 0.0396(6) 0.0559(7) 0.1097(11) -0.0029(7) 0.0358(7) -0.0087(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 '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 C31' Rh1 C31 176.5(7) C31' Rh1 P1 90.1(6) C31 Rh1 P1 90.15(16) C31' Rh1 P2 89.3(6) C31 Rh1 P2 91.62(16) P1 Rh1 P2 162.07(3) C31' Rh1 Cl1 3.7(6) C31 Rh1 Cl1 179.47(16) P1 Rh1 Cl1 90.37(4) P2 Rh1 Cl1 87.85(4) C31' Rh1 Cl1' 177.7(7) C31 Rh1 Cl1' 1.7(3) P1 Rh1 Cl1' 89.24(15) P2 Rh1 Cl1' 92.06(15) Cl1 Rh1 Cl1' 178.44(16) C19 P1 C15 96.18(15) C19 P1 C1 110.07(15) C15 P1 C1 106.30(15) C19 P1 Rh1 119.40(11) C15 P1 Rh1 119.80(11) C1 P1 Rh1 104.46(10) C27 P2 C23 96.04(15) C27 P2 C14 108.88(15) C23 P2 C14 108.89(15) C27 P2 Rh1 118.05(11) C23 P2 Rh1 121.12(11) C14 P2 Rh1 103.47(10) C2 C1 P1 113.3(2) C3 C2 C7 118.5(3) C3 C2 C1 117.1(3) C7 C2 C1 124.4(3) C4 C3 C2 121.8(3) C5 C4 C3 120.1(3) C4 C5 C6 119.3(3) C5 C6 C7 121.9(3) C6 C7 C2 118.4(3) C6 C7 C8 117.2(3) C2 C7 C8 124.3(3) C9 C8 C13 118.9(3) C9 C8 C7 117.6(3) C13 C8 C7 123.2(3) C10 C9 C8 122.5(3) C11 C10 C9 119.3(3) C10 C11 C12 118.9(3) C11 C12 C13 122.8(3) C12 C13 C8 117.6(3) C12 C13 C14 117.8(3) C8 C13 C14 124.5(3) C13 C14 P2 109.5(2) C16 C15 C22 114.8(3) C16 C15 P1 106.1(2) C22 C15 P1 112.4(2) C17 C16 C15 116.1(3) C16 C17 C18 115.8(3) C17 C18 C19 117.2(3) C20 C19 C18 115.6(3) C20 C19 P1 112.4(2) C18 C19 P1 104.7(2) C19 C20 C21 115.9(3) C22 C21 C20 115.6(3) C21 C22 C15 116.9(3) C24 C23 C30 115.0(3) C24 C23 P2 105.4(2) C30 C23 P2 112.5(2) C25 C24 C23 117.3(3) C24 C25 C26 116.7(3) C25 C26 C27 116.7(3) C28 C27 C26 115.9(3) C28 C27 P2 112.8(2) C26 C27 P2 104.4(2) C27 C28 C29 116.3(3) C28 C29 C30 115.1(3) C29 C30 C23 115.3(3) O1 C31 Rh1 177.4(5) O1' C31' Rh1 173(2) Cl98 C99 Cl99 111.9(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Rh1 C31' 1.78(2) Rh1 C31 1.803(7) Rh1 P1 2.2994(8) Rh1 P2 2.3024(8) Rh1 Cl1 2.3904(14) Rh1 Cl1' 2.411(7) P1 C19 1.832(3) P1 C15 1.833(3) P1 C1 1.850(3) P2 C27 1.837(3) P2 C23 1.844(3) P2 C14 1.850(3) C1 C2 1.522(4) C2 C3 1.391(4) C2 C7 1.409(4) C3 C4 1.383(5) C4 C5 1.371(5) C5 C6 1.379(5) C6 C7 1.404(4) C7 C8 1.506(4) C8 C9 1.388(4) C8 C13 1.408(4) C9 C10 1.385(5) C10 C11 1.381(5) C11 C12 1.387(5) C12 C13 1.400(4) C13 C14 1.516(4) C15 C16 1.539(5) C15 C22 1.543(5) C16 C17 1.532(5) C17 C18 1.535(5) C18 C19 1.553(5) C19 C20 1.536(5) C20 C21 1.544(5) C21 C22 1.520(5) C23 C24 1.542(5) C23 C30 1.554(5) C24 C25 1.530(5) C25 C26 1.534(5) C26 C27 1.554(5) C27 C28 1.529(4) C28 C29 1.535(5) C29 C30 1.537(5) O1 C31 1.146(10) O1' C31' 1.15(3) C99 Cl98 1.745(4) C99 Cl99 1.747(4)