#------------------------------------------------------------------------------ #$Date: 2021-08-04 06:02:46 +0300 (Wed, 04 Aug 2021) $ #$Revision: 267929 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564316.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_1564316 loop_ _publ_author_name 'Wang, Zhichao' 'Liu, Lin' 'Ma, Xufeng' 'Liu, Yao' 'Mi, Puke' 'Liu, Zhen' 'Zhang, Jun' _publ_section_title ; Effect of an additional donor on decene formation in ethylene oligomerization catalyzed by a Cr/PCCP system: a combined experimental and DFT study ; _journal_issue 13 _journal_name_full 'Catalysis Science & Technology' _journal_page_first 4596 _journal_page_last 4604 _journal_paper_doi 10.1039/D1CY00423A _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'C33 H35 Cl3 Cr N O P2' _chemical_formula_weight 681.91 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2020-07-26 deposited with the CCDC. 2021-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.5540(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.1058(6) _cell_length_b 12.1316(5) _cell_length_c 17.2976(7) _cell_measurement_reflns_used 9911 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 54.832 _cell_measurement_theta_min 5.088 _cell_volume 3322.6(2) _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-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_unetI/netI 0.0392 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 32749 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.995 _diffrn_reflns_theta_min 2.395 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6784 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour balck _exptl_crystal_density_diffrn 1.363 _exptl_crystal_description prismatic _exptl_crystal_F_000 1412 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.551 _refine_diff_density_min -0.326 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 375 _refine_ls_number_reflns 6510 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0396 _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/[\s^2^(Fo^2^)+(0.0296P)^2^+3.2500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.0932 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5122 _reflns_number_total 6510 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cy00423a3.cif _cod_data_source_block mo_dd19192_0m _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1564316 _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 0.895 _shelx_estimated_absorpt_t_max 0.952 _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_dd19192_0m_a.res in P2(1)/c CELL 0.71073 16.1058 12.1316 17.2976 90 100.554 90 ZERR 4 0.0006 0.0005 0.0007 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Cr N O P UNIT 132 140 12 4 4 4 8 OMIT -1 1 1 OMIT 1 1 0 OMIT 2 0 0 OMIT 0 1 1 OMIT -3.00 52.00 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 HTAB C33 Cl3_$1 HTAB C27 Cl3 HTAB C21 Cl2 HTAB C8 Cl2 HTAB C8 Cl1 HTAB C1 O1 HTAB C33 Cl3_$1 HTAB C27 Cl3 HTAB C21 Cl2 HTAB C8 Cl2 HTAB C8 Cl1 HTAB C1 O1 size 0.16 0.13 0.07 wpdb -1 mpla c26 > c31 mpla c7 > c12 mpla c20 > c25 mpla c14 > c19 htab conf HTAB C1 O1 HTAB C8 Cl1 HTAB C8 Cl2 HTAB C21 Cl2 HTAB C27 Cl3 EQIV $1 -x, y+1/2, -z+1/2 HTAB C33 Cl3_$1 HTAB C1 O1 HTAB C8 Cl1 HTAB C8 Cl2 HTAB C21 Cl2 HTAB C27 Cl3 HTAB C33 Cl3_$1 HTAB C1 O1 HTAB C8 Cl1 HTAB C8 Cl2 HTAB C21 Cl2 HTAB C27 Cl3 HTAB C33 Cl3_$1 TEMP -80.13 WGHT 0.029600 3.250000 FVAR 0.40309 CR1 4 0.203721 0.742941 0.275516 11.00000 0.02298 0.02732 = 0.01985 -0.00125 0.00375 -0.00492 CL1 3 0.206895 0.906119 0.206546 11.00000 0.04082 0.03916 = 0.03282 0.01016 0.00336 -0.00822 CL2 3 0.312572 0.663097 0.228420 11.00000 0.03244 0.04328 = 0.03648 -0.01021 0.01491 -0.00621 CL3 3 0.095395 0.654197 0.191789 11.00000 0.03038 0.03822 = 0.02681 -0.00315 -0.00066 -0.00853 P1 7 0.309180 0.802540 0.389706 11.00000 0.02511 0.02499 = 0.02405 -0.00066 0.00232 -0.00700 P2 7 0.199901 0.583648 0.366161 11.00000 0.02096 0.02432 = 0.02140 -0.00203 0.00368 -0.00454 O1 6 0.463103 0.838512 0.513838 11.00000 0.04751 0.05271 = 0.03453 -0.00155 -0.00465 -0.02187 N1 5 0.114891 0.817774 0.329096 11.00000 0.02698 0.02671 = 0.02911 0.00023 0.00409 -0.00209 C1 1 0.330797 0.686288 0.455350 11.00000 0.02392 0.03121 = 0.02558 -0.00047 -0.00024 -0.00312 AFIX 43 H1 2 0.374238 0.695380 0.500101 11.00000 -1.20000 AFIX 0 C2 1 0.291848 0.588901 0.447274 11.00000 0.01804 0.02657 = 0.02299 -0.00315 0.00599 -0.00076 C3 1 0.324369 0.492499 0.503204 11.00000 0.02534 0.02410 = 0.03228 0.00133 0.00188 0.00193 C4 1 0.387267 0.425592 0.465947 11.00000 0.04713 0.04295 = 0.05436 -0.00120 0.00987 0.01991 AFIX 137 H4A 2 0.357096 0.386726 0.419521 11.00000 -1.50000 H4B 2 0.415771 0.371897 0.504139 11.00000 -1.50000 H4C 2 0.429234 0.475284 0.450311 11.00000 -1.50000 AFIX 0 C5 1 0.370954 0.536219 0.583218 11.00000 0.03884 0.03449 = 0.03088 0.00546 -0.00316 -0.00217 AFIX 137 H5A 2 0.421769 0.576228 0.575793 11.00000 -1.50000 H5B 2 0.387035 0.474184 0.619130 11.00000 -1.50000 H5C 2 0.333654 0.586020 0.605565 11.00000 -1.50000 AFIX 0 C6 1 0.253763 0.416724 0.520099 11.00000 0.03792 0.03099 = 0.04492 0.01112 -0.00005 -0.00858 AFIX 137 H6A 2 0.216180 0.458191 0.548047 11.00000 -1.50000 H6B 2 0.278470 0.354660 0.552661 11.00000 -1.50000 H6C 2 0.221459 0.388832 0.470399 11.00000 -1.50000 AFIX 0 C7 1 0.413281 0.849793 0.377221 11.00000 0.02663 0.02623 = 0.03565 -0.00334 0.00487 -0.00950 C8 1 0.426377 0.878723 0.302592 11.00000 0.03736 0.04527 = 0.03107 -0.00428 0.00440 -0.01284 AFIX 43 H8 2 0.381299 0.872118 0.258956 11.00000 -1.20000 AFIX 0 C9 1 0.504273 0.917082 0.290907 11.00000 0.04357 0.06541 = 0.03882 -0.00512 0.01319 -0.02432 AFIX 43 H9 2 0.512283 0.937186 0.239702 11.00000 -1.20000 AFIX 0 C10 1 0.569629 0.925811 0.353671 11.00000 0.03339 0.06208 = 0.05424 -0.00799 0.01360 -0.01688 AFIX 43 H10 2 0.623021 0.951791 0.345577 11.00000 -1.20000 AFIX 0 C11 1 0.558866 0.897293 0.428637 11.00000 0.02798 0.04385 = 0.05068 -0.00667 -0.00029 -0.00919 AFIX 43 H11 2 0.604883 0.902427 0.471543 11.00000 -1.20000 AFIX 0 C12 1 0.480874 0.861298 0.440846 11.00000 0.03399 0.03018 = 0.03509 -0.00195 0.00305 -0.00717 C13 1 0.529732 0.845073 0.581481 11.00000 0.05955 0.04185 = 0.04463 -0.00274 -0.01183 -0.00740 AFIX 137 H13A 2 0.576181 0.796402 0.574010 11.00000 -1.50000 H13B 2 0.508154 0.822148 0.628410 11.00000 -1.50000 H13C 2 0.550279 0.921141 0.588133 11.00000 -1.50000 AFIX 0 C14 1 0.271214 0.912736 0.446066 11.00000 0.02548 0.02734 = 0.02556 -0.00242 0.00101 -0.00710 C15 1 0.257376 1.014956 0.409771 11.00000 0.04271 0.03057 = 0.02524 0.00120 0.00196 -0.00512 AFIX 43 H15 2 0.270567 1.025833 0.358989 11.00000 -1.20000 AFIX 0 C16 1 0.224490 1.100996 0.447180 11.00000 0.05101 0.02786 = 0.03747 0.00472 0.00013 0.00348 AFIX 43 H16 2 0.215628 1.170878 0.422252 11.00000 -1.20000 AFIX 0 C17 1 0.204378 1.085258 0.521311 11.00000 0.03810 0.03992 = 0.04130 -0.00572 0.00640 0.00402 AFIX 43 H17 2 0.181798 1.144290 0.547042 11.00000 -1.20000 AFIX 0 C18 1 0.217274 0.984248 0.557059 11.00000 0.03811 0.04339 = 0.03184 0.00006 0.01114 -0.00066 AFIX 43 H18 2 0.203074 0.973284 0.607441 11.00000 -1.20000 AFIX 0 C19 1 0.250943 0.897907 0.520105 11.00000 0.03600 0.02876 = 0.03021 0.00432 0.00597 -0.00433 AFIX 43 H19 2 0.260171 0.828397 0.545518 11.00000 -1.20000 AFIX 0 C20 1 0.194005 0.446792 0.321027 11.00000 0.03611 0.02670 = 0.02703 -0.00190 0.00316 -0.00547 C21 1 0.260724 0.413362 0.284726 11.00000 0.05125 0.03707 = 0.04428 -0.00873 0.02054 -0.00751 AFIX 43 H21 2 0.306424 0.462271 0.283043 11.00000 -1.20000 AFIX 0 C22 1 0.260709 0.309396 0.251170 11.00000 0.07120 0.04212 = 0.05246 -0.01546 0.02080 -0.00083 AFIX 43 H22 2 0.307106 0.286879 0.228047 11.00000 -1.20000 AFIX 0 C23 1 0.193693 0.238633 0.251225 11.00000 0.08144 0.03171 = 0.04245 -0.01199 -0.00655 -0.00211 AFIX 43 H23 2 0.193908 0.167374 0.228491 11.00000 -1.20000 AFIX 0 C24 1 0.126176 0.272228 0.284637 11.00000 0.05723 0.03017 = 0.05257 -0.00484 -0.00493 -0.01602 AFIX 43 H24 2 0.079160 0.224523 0.283313 11.00000 -1.20000 AFIX 0 C25 1 0.126373 0.374884 0.320077 11.00000 0.03704 0.03411 = 0.03549 0.00047 0.00129 -0.00841 AFIX 43 H25 2 0.080135 0.396244 0.343822 11.00000 -1.20000 AFIX 0 C26 1 0.109562 0.597976 0.415102 11.00000 0.02252 0.02346 = 0.02512 0.00375 0.00548 -0.00265 C27 1 0.027728 0.586026 0.371955 11.00000 0.02758 0.03566 = 0.02750 0.00590 0.00340 -0.00418 AFIX 43 H27 2 0.019387 0.563149 0.318565 11.00000 -1.20000 AFIX 0 C28 1 -0.041023 0.607554 0.407114 11.00000 0.02088 0.04668 = 0.03737 0.01282 0.00122 -0.00219 AFIX 43 H28 2 -0.096524 0.596504 0.378274 11.00000 -1.20000 AFIX 0 C29 1 -0.029891 0.644872 0.483547 11.00000 0.02583 0.03797 = 0.03973 0.00717 0.01410 0.00498 AFIX 43 H29 2 -0.077583 0.660775 0.506817 11.00000 -1.20000 AFIX 0 C30 1 0.050456 0.659127 0.526243 11.00000 0.03395 0.03219 = 0.03106 -0.00065 0.01074 0.00069 AFIX 43 H30 2 0.058197 0.685033 0.578905 11.00000 -1.20000 AFIX 0 C31 1 0.119889 0.635627 0.492258 11.00000 0.02302 0.02405 = 0.02872 0.00058 0.00425 -0.00223 AFIX 43 H31 2 0.175161 0.645318 0.521944 11.00000 -1.20000 AFIX 0 C32 1 0.068519 0.862540 0.359712 11.00000 0.03363 0.02518 = 0.03720 0.00504 0.00367 0.00025 C33 1 0.010094 0.919385 0.400746 11.00000 0.05571 0.04888 = 0.06655 0.00812 0.02962 0.02370 AFIX 137 H33A 2 -0.047848 0.896959 0.378636 11.00000 -1.50000 H33B 2 0.015809 0.999169 0.394556 11.00000 -1.50000 H33C 2 0.022899 0.900381 0.456733 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_dd19192_0m_a.res in P2(1)/c REM R1 = 0.0396 for 5122 Fo > 4sig(Fo) and 0.0588 for all 6510 data REM 375 parameters refined using 0 restraints END WGHT 0.0293 3.2897 REM Instructions for potential hydrogen bonds HTAB C1 O1 HTAB C8 Cl1 HTAB C8 Cl2 HTAB C21 Cl2 HTAB C27 Cl3 HTAB C33 Cl3_$1 REM Highest difference peak 0.551, deepest hole -0.326, 1-sigma level 0.060 Q1 1 0.3056 1.0197 0.3435 11.00000 0.05 0.55 Q2 1 0.2186 0.8531 0.1765 11.00000 0.05 0.44 Q3 1 0.2777 1.1094 0.2973 11.00000 0.05 0.33 Q4 1 0.2154 0.4421 0.2800 11.00000 0.05 0.30 Q5 1 0.1448 0.2963 0.2238 11.00000 0.05 0.30 Q6 1 0.1457 0.5964 0.3923 11.00000 0.05 0.30 Q7 1 0.5136 0.7610 0.6190 11.00000 0.05 0.28 Q8 1 0.5505 0.8369 0.7624 11.00000 0.05 0.27 Q9 1 0.2355 1.0941 0.4909 11.00000 0.05 0.26 Q10 1 0.5115 0.7805 0.6772 11.00000 0.05 0.26 Q11 1 0.2583 0.5825 0.4070 11.00000 0.05 0.26 Q12 1 0.3650 0.8390 0.3790 11.00000 0.05 0.25 Q13 1 0.3180 0.7449 0.4246 11.00000 0.05 0.25 Q14 1 0.4423 0.8588 0.4070 11.00000 0.05 0.24 Q15 1 0.3256 0.6161 0.4236 11.00000 0.05 0.24 Q16 1 0.3055 0.5399 0.4820 11.00000 0.05 0.24 Q17 1 0.0391 0.9661 0.4354 11.00000 0.05 0.23 Q18 1 0.2386 0.9512 0.4246 11.00000 0.05 0.22 Q19 1 0.0686 0.5852 0.4017 11.00000 0.05 0.22 Q20 1 0.1124 0.6410 0.4384 11.00000 0.05 0.22 ; _shelx_res_checksum 1968 loop_ _space_group_symop_operation_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 Cr1 Cr 0.20372(2) 0.74294(3) 0.27552(2) 0.02341(11) Uani 1 1 d . . . . . Cl1 Cl 0.20690(4) 0.90612(6) 0.20655(4) 0.03803(18) Uani 1 1 d . . . . . Cl2 Cl 0.31257(4) 0.66310(6) 0.22842(4) 0.03631(18) Uani 1 1 d . . . . . Cl3 Cl 0.09539(4) 0.65420(6) 0.19179(4) 0.03255(16) Uani 1 1 d . . . . . P1 P 0.30918(4) 0.80254(6) 0.38971(4) 0.02499(16) Uani 1 1 d . . . . . P2 P 0.19990(4) 0.58365(6) 0.36616(4) 0.02225(15) Uani 1 1 d . . . . . O1 O 0.46310(13) 0.83851(18) 0.51384(12) 0.0465(6) Uani 1 1 d . . . . . N1 N 0.11489(13) 0.81777(18) 0.32910(13) 0.0277(5) Uani 1 1 d . . . . . C1 C 0.33080(16) 0.6863(2) 0.45535(15) 0.0275(6) Uani 1 1 d . . . . . H1 H 0.3742 0.6954 0.5001 0.033 Uiso 1 1 calc R U . . . C2 C 0.29185(14) 0.5889(2) 0.44727(14) 0.0223(5) Uani 1 1 d . . . . . C3 C 0.32437(16) 0.4925(2) 0.50320(16) 0.0277(6) Uani 1 1 d . . . . . C4 C 0.3873(2) 0.4256(3) 0.4659(2) 0.0481(8) Uani 1 1 d . . . . . H4A H 0.3571 0.3867 0.4195 0.072 Uiso 1 1 calc R U . . . H4B H 0.4158 0.3719 0.5041 0.072 Uiso 1 1 calc R U . . . H4C H 0.4292 0.4753 0.4503 0.072 Uiso 1 1 calc R U . . . C5 C 0.37095(18) 0.5362(2) 0.58322(16) 0.0359(7) Uani 1 1 d . . . . . H5A H 0.4218 0.5762 0.5758 0.054 Uiso 1 1 calc R U . . . H5B H 0.3870 0.4742 0.6191 0.054 Uiso 1 1 calc R U . . . H5C H 0.3337 0.5860 0.6056 0.054 Uiso 1 1 calc R U . . . C6 C 0.25376(18) 0.4167(2) 0.52010(18) 0.0389(7) Uani 1 1 d . . . . . H6A H 0.2162 0.4582 0.5480 0.058 Uiso 1 1 calc R U . . . H6B H 0.2785 0.3547 0.5527 0.058 Uiso 1 1 calc R U . . . H6C H 0.2215 0.3888 0.4704 0.058 Uiso 1 1 calc R U . . . C7 C 0.41328(16) 0.8498(2) 0.37722(16) 0.0296(6) Uani 1 1 d . . . . . C8 C 0.42638(18) 0.8787(3) 0.30259(17) 0.0381(7) Uani 1 1 d . . . . . H8 H 0.3813 0.8721 0.2590 0.046 Uiso 1 1 calc R U . . . C9 C 0.50427(19) 0.9171(3) 0.29091(19) 0.0486(9) Uani 1 1 d . . . . . H9 H 0.5123 0.9372 0.2397 0.058 Uiso 1 1 calc R U . . . C10 C 0.5696(2) 0.9258(3) 0.3537(2) 0.0492(9) Uani 1 1 d . . . . . H10 H 0.6230 0.9518 0.3456 0.059 Uiso 1 1 calc R U . . . C11 C 0.55887(18) 0.8973(3) 0.42864(19) 0.0418(8) Uani 1 1 d . . . . . H11 H 0.6049 0.9024 0.4715 0.050 Uiso 1 1 calc R U . . . C12 C 0.48087(17) 0.8613(2) 0.44085(17) 0.0335(6) Uani 1 1 d . . . . . C13 C 0.5297(2) 0.8451(3) 0.58148(19) 0.0514(9) Uani 1 1 d . . . . . H13A H 0.5762 0.7964 0.5740 0.077 Uiso 1 1 calc R U . . . H13B H 0.5082 0.8221 0.6284 0.077 Uiso 1 1 calc R U . . . H13C H 0.5503 0.9211 0.5881 0.077 Uiso 1 1 calc R U . . . C14 C 0.27121(16) 0.9127(2) 0.44607(15) 0.0266(6) Uani 1 1 d . . . . . C15 C 0.25738(18) 1.0150(2) 0.40977(16) 0.0334(6) Uani 1 1 d . . . . . H15 H 0.2706 1.0258 0.3590 0.040 Uiso 1 1 calc R U . . . C16 C 0.22449(19) 1.1010(3) 0.44718(18) 0.0398(7) Uani 1 1 d . . . . . H16 H 0.2156 1.1709 0.4223 0.048 Uiso 1 1 calc R U . . . C17 C 0.20438(18) 1.0853(3) 0.52131(18) 0.0399(7) Uani 1 1 d . . . . . H17 H 0.1818 1.1443 0.5470 0.048 Uiso 1 1 calc R U . . . C18 C 0.21727(18) 0.9842(3) 0.55706(17) 0.0372(7) Uani 1 1 d . . . . . H18 H 0.2031 0.9733 0.6074 0.045 Uiso 1 1 calc R U . . . C19 C 0.25094(17) 0.8979(2) 0.52011(16) 0.0317(6) Uani 1 1 d . . . . . H19 H 0.2602 0.8284 0.5455 0.038 Uiso 1 1 calc R U . . . C20 C 0.19401(17) 0.4468(2) 0.32103(15) 0.0303(6) Uani 1 1 d . . . . . C21 C 0.2607(2) 0.4134(3) 0.28473(18) 0.0427(8) Uani 1 1 d . . . . . H21 H 0.3064 0.4623 0.2830 0.051 Uiso 1 1 calc R U . . . C22 C 0.2607(2) 0.3094(3) 0.2512(2) 0.0541(9) Uani 1 1 d . . . . . H22 H 0.3071 0.2869 0.2280 0.065 Uiso 1 1 calc R U . . . C23 C 0.1937(2) 0.2386(3) 0.2512(2) 0.0541(9) Uani 1 1 d . . . . . H23 H 0.1939 0.1674 0.2285 0.065 Uiso 1 1 calc R U . . . C24 C 0.1262(2) 0.2722(3) 0.2846(2) 0.0486(8) Uani 1 1 d . . . . . H24 H 0.0792 0.2245 0.2833 0.058 Uiso 1 1 calc R U . . . C25 C 0.12637(18) 0.3749(2) 0.32008(17) 0.0362(7) Uani 1 1 d . . . . . H25 H 0.0801 0.3962 0.3438 0.043 Uiso 1 1 calc R U . . . C26 C 0.10956(15) 0.5980(2) 0.41510(14) 0.0236(5) Uani 1 1 d . . . . . C27 C 0.02773(16) 0.5860(2) 0.37196(16) 0.0305(6) Uani 1 1 d . . . . . H27 H 0.0194 0.5631 0.3186 0.037 Uiso 1 1 calc R U . . . C28 C -0.04102(16) 0.6076(3) 0.40711(17) 0.0355(7) Uani 1 1 d . . . . . H28 H -0.0965 0.5965 0.3783 0.043 Uiso 1 1 calc R U . . . C29 C -0.02989(17) 0.6449(2) 0.48355(17) 0.0335(7) Uani 1 1 d . . . . . H29 H -0.0776 0.6608 0.5068 0.040 Uiso 1 1 calc R U . . . C30 C 0.05046(17) 0.6591(2) 0.52624(16) 0.0318(6) Uani 1 1 d . . . . . H30 H 0.0582 0.6850 0.5789 0.038 Uiso 1 1 calc R U . . . C31 C 0.11989(16) 0.6356(2) 0.49226(15) 0.0253(6) Uani 1 1 d . . . . . H31 H 0.1752 0.6453 0.5219 0.030 Uiso 1 1 calc R U . . . C32 C 0.06852(18) 0.8625(2) 0.35971(17) 0.0324(6) Uani 1 1 d . . . . . C33 C 0.0101(2) 0.9194(3) 0.4007(2) 0.0547(9) Uani 1 1 d . . . . . H33A H -0.0478 0.8970 0.3786 0.082 Uiso 1 1 calc R U . . . H33B H 0.0158 0.9992 0.3946 0.082 Uiso 1 1 calc R U . . . H33C H 0.0229 0.9004 0.4567 0.082 Uiso 1 1 calc R U . . . 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 Cr1 0.0230(2) 0.0273(2) 0.0199(2) -0.00125(18) 0.00375(16) -0.00492(17) Cl1 0.0408(4) 0.0392(4) 0.0328(4) 0.0102(3) 0.0034(3) -0.0082(3) Cl2 0.0324(4) 0.0433(4) 0.0365(4) -0.0102(3) 0.0149(3) -0.0062(3) Cl3 0.0304(3) 0.0382(4) 0.0268(3) -0.0031(3) -0.0007(3) -0.0085(3) P1 0.0251(3) 0.0250(4) 0.0240(4) -0.0007(3) 0.0023(3) -0.0070(3) P2 0.0210(3) 0.0243(4) 0.0214(3) -0.0020(3) 0.0037(2) -0.0045(3) O1 0.0475(13) 0.0527(15) 0.0345(12) -0.0015(10) -0.0047(10) -0.0219(11) N1 0.0270(12) 0.0267(13) 0.0291(12) 0.0002(10) 0.0041(10) -0.0021(10) C1 0.0239(13) 0.0312(16) 0.0256(14) -0.0005(12) -0.0002(10) -0.0031(11) C2 0.0180(12) 0.0266(14) 0.0230(13) -0.0032(11) 0.0060(10) -0.0008(10) C3 0.0253(13) 0.0241(15) 0.0323(15) 0.0013(12) 0.0019(11) 0.0019(11) C4 0.0471(19) 0.043(2) 0.054(2) -0.0012(16) 0.0099(16) 0.0199(15) C5 0.0388(16) 0.0345(17) 0.0309(16) 0.0055(13) -0.0032(12) -0.0022(13) C6 0.0379(16) 0.0310(17) 0.0449(18) 0.0111(14) -0.0001(13) -0.0086(13) C7 0.0266(14) 0.0262(15) 0.0356(16) -0.0033(12) 0.0049(11) -0.0095(11) C8 0.0374(16) 0.0453(19) 0.0311(16) -0.0043(14) 0.0044(12) -0.0128(14) C9 0.0436(18) 0.065(2) 0.0388(18) -0.0051(17) 0.0132(14) -0.0243(17) C10 0.0334(17) 0.062(2) 0.054(2) -0.0080(18) 0.0136(15) -0.0169(16) C11 0.0280(15) 0.0438(19) 0.0507(19) -0.0067(15) -0.0003(13) -0.0092(13) C12 0.0340(15) 0.0302(16) 0.0351(16) -0.0019(13) 0.0030(12) -0.0072(12) C13 0.060(2) 0.042(2) 0.0446(19) -0.0027(16) -0.0118(16) -0.0074(16) C14 0.0255(13) 0.0273(15) 0.0256(14) -0.0024(12) 0.0010(11) -0.0071(11) C15 0.0427(17) 0.0306(16) 0.0252(14) 0.0012(12) 0.0020(12) -0.0051(13) C16 0.0510(18) 0.0279(17) 0.0375(17) 0.0047(13) 0.0001(14) 0.0035(14) C17 0.0381(16) 0.0399(19) 0.0413(18) -0.0057(15) 0.0064(13) 0.0040(14) C18 0.0381(16) 0.0434(19) 0.0318(16) 0.0001(14) 0.0111(13) -0.0007(14) C19 0.0360(15) 0.0288(16) 0.0302(15) 0.0043(12) 0.0060(12) -0.0043(12) C20 0.0361(15) 0.0267(15) 0.0270(14) -0.0019(12) 0.0032(12) -0.0055(12) C21 0.0513(19) 0.0371(18) 0.0443(18) -0.0087(15) 0.0205(15) -0.0075(15) C22 0.071(2) 0.042(2) 0.052(2) -0.0155(17) 0.0208(18) -0.0008(18) C23 0.081(3) 0.0317(19) 0.0424(19) -0.0120(15) -0.0065(18) -0.0021(18) C24 0.057(2) 0.0302(18) 0.053(2) -0.0048(15) -0.0049(16) -0.0160(15) C25 0.0370(16) 0.0341(17) 0.0355(16) 0.0005(13) 0.0013(13) -0.0084(13) C26 0.0225(13) 0.0235(14) 0.0251(13) 0.0037(11) 0.0055(10) -0.0027(10) C27 0.0276(14) 0.0357(17) 0.0275(14) 0.0059(12) 0.0034(11) -0.0042(12) C28 0.0209(13) 0.0467(19) 0.0374(16) 0.0128(14) 0.0012(12) -0.0022(12) C29 0.0258(14) 0.0380(17) 0.0397(17) 0.0072(13) 0.0141(12) 0.0050(12) C30 0.0340(15) 0.0322(16) 0.0311(15) -0.0006(12) 0.0107(12) 0.0007(12) C31 0.0230(13) 0.0240(14) 0.0287(14) 0.0006(11) 0.0043(11) -0.0022(10) C32 0.0336(15) 0.0252(15) 0.0372(16) 0.0050(13) 0.0037(13) 0.0002(12) C33 0.056(2) 0.049(2) 0.067(2) 0.0081(18) 0.0296(18) 0.0237(17) 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 N1 Cr1 Cl2 173.76(6) . . ? N1 Cr1 Cl1 86.42(7) . . ? Cl2 Cr1 Cl1 95.05(3) . . ? N1 Cr1 Cl3 88.88(6) . . ? Cl2 Cr1 Cl3 96.86(3) . . ? Cl1 Cr1 Cl3 99.22(3) . . ? N1 Cr1 P1 86.76(6) . . ? Cl2 Cr1 P1 87.07(3) . . ? Cl1 Cr1 P1 94.88(3) . . ? Cl3 Cr1 P1 164.95(3) . . ? N1 Cr1 P2 87.67(6) . . ? Cl2 Cr1 P2 90.26(3) . . ? Cl1 Cr1 P2 172.02(3) . . ? Cl3 Cr1 P2 86.02(3) . . ? P1 Cr1 P2 79.42(2) . . ? C1 P1 C7 104.18(12) . . ? C1 P1 C14 106.34(12) . . ? C7 P1 C14 103.80(12) . . ? C1 P1 Cr1 107.47(9) . . ? C7 P1 Cr1 120.74(9) . . ? C14 P1 Cr1 113.19(8) . . ? C26 P2 C20 107.55(12) . . ? C26 P2 C2 103.98(11) . . ? C20 P2 C2 109.12(12) . . ? C26 P2 Cr1 109.38(8) . . ? C20 P2 Cr1 116.09(9) . . ? C2 P2 Cr1 110.01(8) . . ? C12 O1 C13 119.1(2) . . ? C32 N1 Cr1 176.9(2) . . ? C2 C1 P1 126.4(2) . . ? C2 C1 H1 116.8 . . ? P1 C1 H1 116.8 . . ? C1 C2 C3 120.4(2) . . ? C1 C2 P2 114.0(2) . . ? C3 C2 P2 125.60(18) . . ? C4 C3 C6 109.5(2) . . ? C4 C3 C5 108.0(2) . . ? C6 C3 C5 106.9(2) . . ? C4 C3 C2 108.2(2) . . ? C6 C3 C2 113.3(2) . . ? C5 C3 C2 110.8(2) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C12 118.3(2) . . ? C8 C7 P1 119.3(2) . . ? C12 C7 P1 122.4(2) . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C10 C9 C8 119.6(3) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C9 C10 C11 120.9(3) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C12 C11 C10 119.7(3) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? O1 C12 C11 123.5(3) . . ? O1 C12 C7 116.0(2) . . ? C11 C12 C7 120.5(3) . . ? O1 C13 H13A 109.5 . . ? O1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? O1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C19 119.1(3) . . ? C15 C14 P1 117.0(2) . . ? C19 C14 P1 123.8(2) . . ? C16 C15 C14 120.4(3) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 120.1(3) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 119.8(3) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 120.4(3) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C14 120.3(3) . . ? C18 C19 H19 119.9 . . ? C14 C19 H19 119.9 . . ? C25 C20 C21 118.4(3) . . ? C25 C20 P2 123.5(2) . . ? C21 C20 P2 118.0(2) . . ? C22 C21 C20 120.6(3) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C23 C22 C21 120.4(3) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 119.5(3) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C23 C24 C25 120.7(3) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C20 120.4(3) . . ? C24 C25 H25 119.8 . . ? C20 C25 H25 119.8 . . ? C31 C26 C27 118.8(2) . . ? C31 C26 P2 120.80(18) . . ? C27 C26 P2 119.83(19) . . ? C28 C27 C26 119.9(3) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C29 C28 C27 120.7(2) . . ? C29 C28 H28 119.7 . . ? C27 C28 H28 119.7 . . ? C28 C29 C30 120.0(2) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C31 119.9(3) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 C26 120.7(2) . . ? C30 C31 H31 119.6 . . ? C26 C31 H31 119.6 . . ? N1 C32 C33 178.7(3) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 Cr1 N1 2.053(2) . ? Cr1 Cl2 2.2800(8) . ? Cr1 Cl1 2.3167(8) . ? Cr1 Cl3 2.3184(7) . ? Cr1 P1 2.4658(7) . ? Cr1 P2 2.4964(8) . ? P1 C1 1.804(3) . ? P1 C7 1.822(3) . ? P1 C14 1.825(3) . ? P2 C26 1.821(2) . ? P2 C20 1.830(3) . ? P2 C2 1.845(2) . ? O1 C12 1.373(3) . ? O1 C13 1.438(3) . ? N1 C32 1.131(3) . ? C1 C2 1.333(4) . ? C1 H1 0.9500 . ? C2 C3 1.547(4) . ? C3 C4 1.530(4) . ? C3 C6 1.531(4) . ? C3 C5 1.543(4) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.391(4) . ? C7 C12 1.406(4) . ? C8 C9 1.387(4) . ? C8 H8 0.9500 . ? C9 C10 1.371(4) . ? C9 H9 0.9500 . ? C10 C11 1.383(4) . ? C10 H10 0.9500 . ? C11 C12 1.382(4) . ? C11 H11 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.389(4) . ? C14 C19 1.390(4) . ? C15 C16 1.384(4) . ? C15 H15 0.9500 . ? C16 C17 1.392(4) . ? C16 H16 0.9500 . ? C17 C18 1.371(4) . ? C17 H17 0.9500 . ? C18 C19 1.388(4) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C25 1.393(4) . ? C20 C21 1.400(4) . ? C21 C22 1.388(4) . ? C21 H21 0.9500 . ? C22 C23 1.379(5) . ? C22 H22 0.9500 . ? C23 C24 1.383(5) . ? C23 H23 0.9500 . ? C24 C25 1.388(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C31 1.391(3) . ? C26 C27 1.398(3) . ? C27 C28 1.382(4) . ? C27 H27 0.9500 . ? C28 C29 1.378(4) . ? C28 H28 0.9500 . ? C29 C30 1.378(4) . ? C29 H29 0.9500 . ? C30 C31 1.385(4) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.452(4) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2 C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 . C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 . C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 . C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 . C1 H1 O1 0.95 2.24 2.861(3) 122.6 . C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2 C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 . C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 . C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 . C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 . C1 H1 O1 0.95 2.24 2.861(3) 122.6 . C1 H1 O1 0.95 2.24 2.861(3) 122.6 . C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 . C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 . C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 . C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 . C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2 C1 H1 O1 0.95 2.24 2.861(3) 122.6 . C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 . C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 . C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 . C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 . C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2 C1 H1 O1 0.95 2.24 2.861(3) 122.6 . C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 . C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 . C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 . C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 . C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 P1 C1 C2 -134.5(2) . . . . ? C14 P1 C1 C2 116.2(2) . . . . ? Cr1 P1 C1 C2 -5.3(3) . . . . ? P1 C1 C2 C3 172.82(18) . . . . ? P1 C1 C2 P2 -7.2(3) . . . . ? C26 P2 C2 C1 -101.0(2) . . . . ? C20 P2 C2 C1 144.5(2) . . . . ? Cr1 P2 C2 C1 16.0(2) . . . . ? C26 P2 C2 C3 78.9(2) . . . . ? C20 P2 C2 C3 -35.6(2) . . . . ? Cr1 P2 C2 C3 -164.02(18) . . . . ? C1 C2 C3 C4 -91.5(3) . . . . ? P2 C2 C3 C4 88.6(3) . . . . ? C1 C2 C3 C6 146.9(3) . . . . ? P2 C2 C3 C6 -33.0(3) . . . . ? C1 C2 C3 C5 26.8(3) . . . . ? P2 C2 C3 C5 -153.18(19) . . . . ? C1 P1 C7 C8 136.9(2) . . . . ? C14 P1 C7 C8 -112.0(2) . . . . ? Cr1 P1 C7 C8 16.2(3) . . . . ? C1 P1 C7 C12 -45.0(3) . . . . ? C14 P1 C7 C12 66.1(3) . . . . ? Cr1 P1 C7 C12 -165.7(2) . . . . ? C12 C7 C8 C9 0.5(5) . . . . ? P1 C7 C8 C9 178.8(3) . . . . ? C7 C8 C9 C10 0.5(5) . . . . ? C8 C9 C10 C11 -0.3(5) . . . . ? C9 C10 C11 C12 -1.1(5) . . . . ? C13 O1 C12 C11 -4.2(4) . . . . ? C13 O1 C12 C7 178.0(3) . . . . ? C10 C11 C12 O1 -175.4(3) . . . . ? C10 C11 C12 C7 2.2(5) . . . . ? C8 C7 C12 O1 175.9(3) . . . . ? P1 C7 C12 O1 -2.3(4) . . . . ? C8 C7 C12 C11 -1.9(4) . . . . ? P1 C7 C12 C11 179.9(2) . . . . ? C1 P1 C14 C15 174.4(2) . . . . ? C7 P1 C14 C15 64.8(2) . . . . ? Cr1 P1 C14 C15 -67.8(2) . . . . ? C1 P1 C14 C19 -9.6(3) . . . . ? C7 P1 C14 C19 -119.2(2) . . . . ? Cr1 P1 C14 C19 108.1(2) . . . . ? C19 C14 C15 C16 0.5(4) . . . . ? P1 C14 C15 C16 176.7(2) . . . . ? C14 C15 C16 C17 -0.5(4) . . . . ? C15 C16 C17 C18 0.0(5) . . . . ? C16 C17 C18 C19 0.6(4) . . . . ? C17 C18 C19 C14 -0.6(4) . . . . ? C15 C14 C19 C18 0.1(4) . . . . ? P1 C14 C19 C18 -175.8(2) . . . . ? C26 P2 C20 C25 5.5(3) . . . . ? C2 P2 C20 C25 117.7(2) . . . . ? Cr1 P2 C20 C25 -117.3(2) . . . . ? C26 P2 C20 C21 -175.3(2) . . . . ? C2 P2 C20 C21 -63.1(3) . . . . ? Cr1 P2 C20 C21 61.9(2) . . . . ? C25 C20 C21 C22 -2.3(5) . . . . ? P2 C20 C21 C22 178.4(3) . . . . ? C20 C21 C22 C23 1.8(5) . . . . ? C21 C22 C23 C24 0.3(5) . . . . ? C22 C23 C24 C25 -1.9(5) . . . . ? C23 C24 C25 C20 1.4(5) . . . . ? C21 C20 C25 C24 0.7(4) . . . . ? P2 C20 C25 C24 179.9(2) . . . . ? C20 P2 C26 C31 131.3(2) . . . . ? C2 P2 C26 C31 15.7(2) . . . . ? Cr1 P2 C26 C31 -101.8(2) . . . . ? C20 P2 C26 C27 -57.7(2) . . . . ? C2 P2 C26 C27 -173.3(2) . . . . ? Cr1 P2 C26 C27 69.2(2) . . . . ? C31 C26 C27 C28 -2.4(4) . . . . ? P2 C26 C27 C28 -173.6(2) . . . . ? C26 C27 C28 C29 2.5(4) . . . . ? C27 C28 C29 C30 -1.2(4) . . . . ? C28 C29 C30 C31 -0.2(4) . . . . ? C29 C30 C31 C26 0.2(4) . . . . ? C27 C26 C31 C30 1.1(4) . . . . ? P2 C26 C31 C30 172.2(2) . . . . ?