# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data__20091009 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C52 H100 Cl4 Mo2 N4 P4 ' _chemical_formula_moiety 'C52 H100 Cl4 Mo2 N4 P4 ' _chemical_formula_weight 1238.98 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.3345(16) _cell_length_b 12.7158(16) _cell_length_c 20.165(2) _cell_angle_alpha 88.584(4) _cell_angle_beta 86.511(3) _cell_angle_gamma 87.074(3) _cell_volume 3151.9(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11347 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1304.00 _exptl_absorpt_coefficient_mu 0.703 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.743 _exptl_absorpt_correction_T_max 0.869 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_ambient_temperature 173.1 _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 30283 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14181 _reflns_number_gt 10208 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1210 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 14181 _refine_ls_number_parameters 665 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[1.7000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.15 _refine_diff_density_min -0.90 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; N N 0.006 0.003 ; 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) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mo Mo -1.683 0.686 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Mo(1) Mo 0.57659(3) 0.73495(2) 0.857450(10) 0.02513(8) Uani 1.00 1 d . . . Mo(2) Mo 0.71632(3) 0.60320(2) 0.634160(10) 0.02423(8) Uani 1.00 1 d . . . Cl(1) Cl 0.46647(8) 0.58011(7) 0.87367(5) 0.0360(2) Uani 1.00 1 d . . . Cl(2) Cl 0.67767(8) 0.89618(7) 0.85376(5) 0.0358(2) Uani 1.00 1 d . . . Cl(3) Cl 0.88326(8) 0.51993(7) 0.67460(4) 0.0343(2) Uani 1.00 1 d . . . Cl(4) Cl 0.55269(8) 0.67829(7) 0.58375(5) 0.0350(2) Uani 1.00 1 d . . . P(1) P 0.71696(9) 0.64685(8) 0.93173(5) 0.0303(2) Uani 1.00 1 d . . . P(2) P 0.40681(9) 0.84771(8) 0.82752(5) 0.0300(2) Uani 1.00 1 d . . . P(3) P 0.63571(9) 0.42004(7) 0.63615(5) 0.0289(2) Uani 1.00 1 d . . . P(4) P 0.82622(9) 0.75647(7) 0.58737(5) 0.0294(2) Uani 1.00 1 d . . . N(1) N 0.6340(2) 0.6889(2) 0.77149(14) 0.0255(8) Uani 1.00 1 d . . . N(2) N 0.6671(2) 0.6569(2) 0.71993(14) 0.0237(7) Uani 1.00 1 d . . . N(3) N 0.5094(2) 0.7811(2) 0.95621(14) 0.0298(8) Uani 1.00 1 d . . . N(4) N 0.7693(2) 0.5461(2) 0.53485(14) 0.0278(8) Uani 1.00 1 d . . . C(1) C 0.6136(3) 0.6278(3) 1.00164(17) 0.0351(11) Uani 1.00 1 d . . . C(2) C 0.5359(3) 0.7218(3) 1.01054(18) 0.0353(11) Uani 1.00 1 d . . . C(3) C 0.4911(3) 0.7480(3) 1.07351(18) 0.0399(12) Uani 1.00 1 d . . . C(4) C 0.4213(3) 0.8361(3) 1.0807(2) 0.0471(13) Uani 1.00 1 d . . . C(5) C 0.3965(3) 0.8956(3) 1.0260(2) 0.0448(13) Uani 1.00 1 d . . . C(6) C 0.4395(3) 0.8669(3) 0.96342(18) 0.0342(11) Uani 1.00 1 d . . . C(7) C 0.4125(3) 0.9297(3) 0.90192(18) 0.0367(11) Uani 1.00 1 d . . . C(8) C 0.7783(3) 0.5098(3) 0.91287(19) 0.0371(11) Uani 1.00 1 d . . . C(9) C 0.7876(4) 0.4385(3) 0.9747(2) 0.0536(14) Uani 1.00 1 d . . . C(10) C 0.7060(3) 0.4565(3) 0.8661(2) 0.0474(13) Uani 1.00 1 d . . . C(11) C 0.8891(3) 0.5177(3) 0.8750(2) 0.0492(13) Uani 1.00 1 d . . . C(12) C 0.8240(3) 0.7252(3) 0.97097(19) 0.0390(11) Uani 1.00 1 d . . . C(13) C 0.7649(3) 0.8177(3) 1.0079(2) 0.0447(13) Uani 1.00 1 d . . . C(14) C 0.8886(4) 0.6607(3) 1.0220(2) 0.0566(15) Uani 1.00 1 d . . . C(15) C 0.9038(3) 0.7686(3) 0.9169(2) 0.0475(13) Uani 1.00 1 d . . . C(16) C 0.2649(3) 0.7975(3) 0.83714(19) 0.0359(11) Uani 1.00 1 d . . . C(17) C 0.2459(3) 0.7540(3) 0.90884(19) 0.0441(12) Uani 1.00 1 d . . . C(18) C 0.1737(3) 0.8821(3) 0.8271(2) 0.0476(13) Uani 1.00 1 d . . . C(19) C 0.2537(3) 0.7062(3) 0.7891(2) 0.0473(13) Uani 1.00 1 d . . . C(20) C 0.4128(3) 0.9444(3) 0.75359(19) 0.0383(11) Uani 1.00 1 d . . . C(21) C 0.3564(4) 1.0526(3) 0.7682(2) 0.0558(15) Uani 1.00 1 d . . . C(22) C 0.3637(4) 0.8944(3) 0.6940(2) 0.0538(15) Uani 1.00 1 d . . . C(23) C 0.5321(3) 0.9644(3) 0.7321(2) 0.0525(14) Uani 1.00 1 d . . . C(24) C 0.6162(3) 0.4287(2) 0.54596(17) 0.0354(11) Uani 1.00 1 d . . . C(25) C 0.7125(3) 0.4701(2) 0.50678(17) 0.0320(10) Uani 1.00 1 d . . . C(26) C 0.7449(3) 0.4343(3) 0.44351(18) 0.0406(12) Uani 1.00 1 d . . . C(27) C 0.8330(3) 0.4748(3) 0.40907(19) 0.0421(12) Uani 1.00 1 d . . . C(28) C 0.8903(3) 0.5515(3) 0.43758(17) 0.0368(11) Uani 1.00 1 d . . . C(29) C 0.8565(3) 0.5860(2) 0.50071(17) 0.0323(10) Uani 1.00 1 d . . . C(30) C 0.9175(3) 0.6682(2) 0.53398(18) 0.0350(11) Uani 1.00 1 d . . . C(31) C 0.7225(3) 0.2938(2) 0.6440(2) 0.0394(12) Uani 1.00 1 d . . . C(32) C 0.7637(4) 0.2813(3) 0.7146(2) 0.0504(14) Uani 1.00 1 d . . . C(33) C 0.6611(4) 0.1945(3) 0.6289(2) 0.0593(16) Uani 1.00 1 d . . . C(34) C 0.8194(3) 0.2949(3) 0.5942(2) 0.0460(13) Uani 1.00 1 d . . . C(35) C 0.4952(3) 0.3983(3) 0.67631(19) 0.0366(11) Uani 1.00 1 d . . . C(36) C 0.4392(3) 0.5076(3) 0.6883(2) 0.0445(12) Uani 1.00 1 d . . . C(37) C 0.5004(3) 0.3436(3) 0.7453(2) 0.0483(13) Uani 1.00 1 d . . . C(38) C 0.4240(3) 0.3354(3) 0.6329(2) 0.0494(14) Uani 1.00 1 d . . . C(39) C 0.9208(3) 0.8247(3) 0.64172(19) 0.0396(12) Uani 1.00 1 d . . . C(40) C 0.8642(4) 0.9281(3) 0.6673(2) 0.0563(15) Uani 1.00 1 d . . . C(41) C 0.9427(4) 0.7561(3) 0.7034(2) 0.0537(15) Uani 1.00 1 d . . . C(42) C 1.0319(4) 0.8479(4) 0.6058(2) 0.0598(16) Uani 1.00 1 d . . . C(43) C 0.7693(3) 0.8562(2) 0.52509(18) 0.0376(11) Uani 1.00 1 d . . . C(44) C 0.6710(3) 0.9188(3) 0.5580(2) 0.0477(13) Uani 1.00 1 d . . . C(45) C 0.8519(4) 0.9327(3) 0.4945(2) 0.0554(15) Uani 1.00 1 d . . . C(46) C 0.7287(3) 0.7957(3) 0.46702(19) 0.0422(12) Uani 1.00 1 d . . . C(47) C 0.1373(7) 0.3819(7) 0.7680(4) 0.159(3) Uiso 1.00 1 d . . . C(48) C 0.1278(8) 0.2852(7) 0.7432(4) 0.160(3) Uiso 1.00 1 d . . . C(49) C 0.0536(8) 0.1876(7) 0.7546(4) 0.177(3) Uiso 1.00 1 d . . . C(50) C 0.0176(6) 0.1842(5) 0.8211(3) 0.111(2) Uiso 1.00 1 d . . . C(51) C -0.0611(5) 0.0916(5) 0.8398(3) 0.0950(19) Uiso 1.00 1 d . . . C(52) C -0.0912(5) 0.0872(5) 0.9116(2) 0.098(2) Uiso 1.00 1 d . . . H(1) H 0.5735 0.5683 0.9930 0.042 Uiso 1.00 1 c R . . H(2) H 0.6500 0.6154 1.0415 0.042 Uiso 1.00 1 c R . . H(3) H 0.5083 0.7056 1.1112 0.048 Uiso 1.00 1 c R . . H(4) H 0.3909 0.8551 1.1234 0.056 Uiso 1.00 1 c R . . H(5) H 0.3497 0.9569 1.0307 0.054 Uiso 1.00 1 c R . . H(6) H 0.3437 0.9656 0.9099 0.044 Uiso 1.00 1 c R . . H(7) H 0.4665 0.9797 0.8931 0.044 Uiso 1.00 1 c R . . H(8) H 0.7190 0.4377 0.9988 0.064 Uiso 1.00 1 c R . . H(9) H 0.8399 0.4644 1.0020 0.064 Uiso 1.00 1 c R . . H(10) H 0.8097 0.3690 0.9616 0.064 Uiso 1.00 1 c R . . H(11) H 0.9394 0.5442 0.9034 0.059 Uiso 1.00 1 c R . . H(12) H 0.8821 0.5640 0.8376 0.059 Uiso 1.00 1 c R . . H(13) H 0.9146 0.4499 0.8604 0.059 Uiso 1.00 1 c R . . H(14) H 0.6342 0.4546 0.8859 0.057 Uiso 1.00 1 c R . . H(15) H 0.7341 0.3867 0.8581 0.057 Uiso 1.00 1 c R . . H(16) H 0.7047 0.4952 0.8252 0.057 Uiso 1.00 1 c R . . H(17) H 0.7086 0.8472 0.9821 0.054 Uiso 1.00 1 c R . . H(18) H 0.7345 0.7932 1.0495 0.054 Uiso 1.00 1 c R . . H(19) H 0.8152 0.8699 1.0150 0.054 Uiso 1.00 1 c R . . H(20) H 0.8397 0.6248 1.0518 0.068 Uiso 1.00 1 c R . . H(21) H 0.9292 0.7065 1.0462 0.068 Uiso 1.00 1 c R . . H(22) H 0.9368 0.6108 0.9996 0.068 Uiso 1.00 1 c R . . H(23) H 0.9534 0.8114 0.9366 0.057 Uiso 1.00 1 c R . . H(24) H 0.9429 0.7117 0.8951 0.057 Uiso 1.00 1 c R . . H(25) H 0.8646 0.8095 0.8854 0.057 Uiso 1.00 1 c R . . H(26) H 0.3017 0.7023 0.9180 0.053 Uiso 1.00 1 c R . . H(27) H 0.2471 0.8099 0.9392 0.053 Uiso 1.00 1 c R . . H(28) H 0.1773 0.7231 0.9135 0.053 Uiso 1.00 1 c R . . H(29) H 0.1783 0.9366 0.8580 0.057 Uiso 1.00 1 c R . . H(30) H 0.1051 0.8514 0.8338 0.057 Uiso 1.00 1 c R . . H(31) H 0.1811 0.9107 0.7832 0.057 Uiso 1.00 1 c R . . H(32) H 0.1826 0.6807 0.7951 0.057 Uiso 1.00 1 c R . . H(33) H 0.2658 0.7310 0.7446 0.057 Uiso 1.00 1 c R . . H(34) H 0.3058 0.6509 0.7981 0.057 Uiso 1.00 1 c R . . H(35) H 0.3893 1.0834 0.8039 0.067 Uiso 1.00 1 c R . . H(36) H 0.2815 1.0443 0.7799 0.067 Uiso 1.00 1 c R . . H(37) H 0.3634 1.0970 0.7297 0.067 Uiso 1.00 1 c R . . H(38) H 0.2886 0.8850 0.7040 0.065 Uiso 1.00 1 c R . . H(39) H 0.3724 0.9394 0.6559 0.065 Uiso 1.00 1 c R . . H(40) H 0.4001 0.8281 0.6853 0.065 Uiso 1.00 1 c R . . H(41) H 0.5346 1.0109 0.6946 0.063 Uiso 1.00 1 c R . . H(42) H 0.5697 0.8995 0.7210 0.063 Uiso 1.00 1 c R . . H(43) H 0.5657 0.9951 0.7676 0.063 Uiso 1.00 1 c R . . H(44) H 0.5545 0.4743 0.5387 0.042 Uiso 1.00 1 c R . . H(45) H 0.6039 0.3603 0.5309 0.042 Uiso 1.00 1 c R . . H(46) H 0.7057 0.3817 0.4242 0.049 Uiso 1.00 1 c R . . H(47) H 0.8547 0.4506 0.3659 0.050 Uiso 1.00 1 c R . . H(48) H 0.9518 0.5798 0.4143 0.044 Uiso 1.00 1 c R . . H(49) H 0.9537 0.7098 0.5006 0.042 Uiso 1.00 1 c R . . H(50) H 0.9697 0.6335 0.5608 0.042 Uiso 1.00 1 c R . . H(51) H 0.8312 0.3137 0.7159 0.061 Uiso 1.00 1 c R . . H(52) H 0.7731 0.2086 0.7258 0.061 Uiso 1.00 1 c R . . H(53) H 0.7120 0.3140 0.7454 0.061 Uiso 1.00 1 c R . . H(54) H 0.6261 0.1684 0.6688 0.071 Uiso 1.00 1 c R . . H(55) H 0.7114 0.1419 0.6111 0.071 Uiso 1.00 1 c R . . H(56) H 0.6083 0.2123 0.5976 0.071 Uiso 1.00 1 c R . . H(57) H 0.8006 0.2660 0.5537 0.055 Uiso 1.00 1 c R . . H(58) H 0.8784 0.2541 0.6113 0.055 Uiso 1.00 1 c R . . H(59) H 0.8398 0.3654 0.5863 0.055 Uiso 1.00 1 c R . . H(60) H 0.4543 0.5305 0.7312 0.053 Uiso 1.00 1 c R . . H(61) H 0.3629 0.5036 0.6857 0.053 Uiso 1.00 1 c R . . H(62) H 0.4660 0.5563 0.6555 0.053 Uiso 1.00 1 c R . . H(63) H 0.5024 0.2694 0.7405 0.058 Uiso 1.00 1 c R . . H(64) H 0.4380 0.3651 0.7725 0.058 Uiso 1.00 1 c R . . H(65) H 0.5641 0.3627 0.7654 0.058 Uiso 1.00 1 c R . . H(66) H 0.3845 0.3826 0.6049 0.059 Uiso 1.00 1 c R . . H(67) H 0.3746 0.2966 0.6606 0.059 Uiso 1.00 1 c R . . H(68) H 0.4691 0.2882 0.6063 0.059 Uiso 1.00 1 c R . . H(69) H 0.8803 0.9840 0.6368 0.068 Uiso 1.00 1 c R . . H(70) H 0.8897 0.9431 0.7094 0.068 Uiso 1.00 1 c R . . H(71) H 0.7879 0.9208 0.6715 0.068 Uiso 1.00 1 c R . . H(72) H 0.8895 0.7732 0.7379 0.064 Uiso 1.00 1 c R . . H(73) H 1.0129 0.7684 0.7175 0.064 Uiso 1.00 1 c R . . H(74) H 0.9393 0.6839 0.6928 0.064 Uiso 1.00 1 c R . . H(75) H 1.0820 0.7899 0.6123 0.072 Uiso 1.00 1 c R . . H(76) H 1.0588 0.9094 0.6235 0.072 Uiso 1.00 1 c R . . H(77) H 1.0230 0.8587 0.5596 0.072 Uiso 1.00 1 c R . . H(78) H 0.6064 0.8837 0.5516 0.057 Uiso 1.00 1 c R . . H(79) H 0.6659 0.9875 0.5385 0.057 Uiso 1.00 1 c R . . H(80) H 0.6802 0.9238 0.6042 0.057 Uiso 1.00 1 c R . . H(81) H 0.8520 0.9930 0.5214 0.067 Uiso 1.00 1 c R . . H(82) H 0.8324 0.9537 0.4511 0.067 Uiso 1.00 1 c R . . H(83) H 0.9224 0.8987 0.4921 0.067 Uiso 1.00 1 c R . . H(84) H 0.7860 0.7860 0.4338 0.051 Uiso 1.00 1 c R . . H(85) H 0.6695 0.8348 0.4487 0.051 Uiso 1.00 1 c R . . H(86) H 0.7054 0.7290 0.4827 0.051 Uiso 1.00 1 c R . . H(87) H 0.1021 0.4333 0.7407 0.191 Uiso 1.00 1 c R . . H(88) H 0.2120 0.3960 0.7690 0.191 Uiso 1.00 1 c R . . H(89) H 0.1043 0.3843 0.8118 0.191 Uiso 1.00 1 c R . . H(90) H 0.1201 0.3014 0.6974 0.192 Uiso 1.00 1 c R . . H(91) H 0.1981 0.2535 0.7489 0.192 Uiso 1.00 1 c R . . H(92) H -0.0069 0.1956 0.7275 0.212 Uiso 1.00 1 c R . . H(93) H 0.0944 0.1244 0.7436 0.212 Uiso 1.00 1 c R . . H(94) H 0.0792 0.1753 0.8471 0.133 Uiso 1.00 1 c R . . H(95) H -0.0203 0.2492 0.8314 0.133 Uiso 1.00 1 c R . . H(96) H -0.1253 0.1027 0.8163 0.114 Uiso 1.00 1 c R . . H(97) H -0.0253 0.0266 0.8273 0.114 Uiso 1.00 1 c R . . H(98) H -0.0411 0.0410 0.9332 0.117 Uiso 1.00 1 c R . . H(99) H -0.1624 0.0622 0.9186 0.117 Uiso 1.00 1 c R . . H(100) H -0.0898 0.1557 0.9292 0.117 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 Mo(1) 0.02457(19) 0.02565(17) 0.02487(16) -0.00145(13) 0.00104(13) -0.00014(13) Mo(2) 0.02768(19) 0.02151(16) 0.02371(16) -0.00256(13) -0.00179(13) -0.00102(12) Cl(1) 0.0335(5) 0.0310(4) 0.0440(5) -0.0072(4) -0.0026(4) 0.0046(4) Cl(2) 0.0358(6) 0.0322(4) 0.0396(5) -0.0078(4) 0.0014(4) -0.0018(4) Cl(3) 0.0340(5) 0.0351(5) 0.0338(4) 0.0014(4) -0.0053(4) 0.0000(4) Cl(4) 0.0347(5) 0.0300(4) 0.0407(5) -0.0003(4) -0.0089(4) 0.0023(4) P(1) 0.0275(5) 0.0342(5) 0.0291(4) -0.0027(4) -0.0025(4) 0.0029(4) P(2) 0.0263(5) 0.0278(5) 0.0353(5) -0.0004(4) 0.0022(4) 0.0029(4) P(3) 0.0343(6) 0.0219(4) 0.0314(5) -0.0045(4) -0.0076(4) 0.0020(3) P(4) 0.0341(6) 0.0257(4) 0.0285(4) -0.0065(4) 0.0002(4) -0.0004(4) N(1) 0.0262(18) 0.0220(14) 0.0284(15) 0.0012(13) -0.0042(12) -0.0002(12) N(2) 0.0248(17) 0.0186(14) 0.0281(15) -0.0029(12) -0.0035(12) -0.0009(12) N(3) 0.0294(19) 0.0312(16) 0.0291(15) -0.0080(14) 0.0024(13) -0.0046(13) N(4) 0.035(2) 0.0208(14) 0.0276(15) 0.0013(13) -0.0040(13) -0.0026(12) C(1) 0.035(2) 0.041(2) 0.0291(19) -0.0065(19) 0.0011(17) 0.0042(17) C(2) 0.029(2) 0.044(2) 0.033(2) -0.0094(19) 0.0040(17) 0.0021(18) C(3) 0.034(2) 0.060(2) 0.0265(19) -0.013(2) 0.0008(17) 0.0004(19) C(4) 0.044(2) 0.057(2) 0.039(2) -0.009(2) 0.011(2) -0.011(2) C(5) 0.043(2) 0.044(2) 0.047(2) -0.007(2) 0.010(2) -0.016(2) C(6) 0.030(2) 0.036(2) 0.037(2) -0.0105(18) 0.0067(17) -0.0063(18) C(7) 0.034(2) 0.032(2) 0.043(2) 0.0023(18) 0.0055(18) -0.0022(18) C(8) 0.032(2) 0.034(2) 0.044(2) 0.0030(18) -0.0044(18) 0.0072(18) C(9) 0.059(3) 0.042(2) 0.058(2) 0.007(2) 0.000(2) 0.020(2) C(10) 0.049(3) 0.033(2) 0.061(2) 0.005(2) -0.009(2) -0.002(2) C(11) 0.044(3) 0.043(2) 0.059(2) 0.008(2) -0.000(2) 0.003(2) C(12) 0.031(2) 0.051(2) 0.036(2) -0.005(2) -0.0109(17) -0.0014(19) C(13) 0.048(3) 0.045(2) 0.042(2) -0.011(2) -0.008(2) -0.008(2) C(14) 0.044(3) 0.074(3) 0.052(2) 0.004(2) -0.018(2) -0.001(2) C(15) 0.032(2) 0.050(2) 0.061(2) -0.009(2) 0.001(2) -0.002(2) C(16) 0.032(2) 0.035(2) 0.040(2) -0.0026(18) -0.0002(17) 0.0075(17) C(17) 0.026(2) 0.053(2) 0.052(2) -0.004(2) 0.0053(19) 0.008(2) C(18) 0.026(2) 0.050(2) 0.065(2) 0.003(2) 0.002(2) 0.008(2) C(19) 0.037(2) 0.048(2) 0.058(2) -0.005(2) -0.007(2) 0.001(2) C(20) 0.038(2) 0.032(2) 0.045(2) -0.0002(18) -0.0015(19) 0.0112(18) C(21) 0.056(3) 0.039(2) 0.070(3) 0.006(2) 0.003(2) 0.017(2) C(22) 0.061(3) 0.058(2) 0.041(2) 0.003(2) -0.005(2) 0.015(2) C(23) 0.051(3) 0.055(2) 0.050(2) -0.003(2) 0.001(2) 0.021(2) C(24) 0.045(2) 0.0238(19) 0.039(2) -0.0041(18) -0.0132(18) -0.0004(16) C(25) 0.045(2) 0.0189(17) 0.0313(19) 0.0076(17) -0.0078(17) 0.0006(15) C(26) 0.056(3) 0.032(2) 0.035(2) 0.009(2) -0.017(2) -0.0078(18) C(27) 0.059(3) 0.039(2) 0.0271(19) 0.009(2) -0.0012(19) -0.0057(18) C(28) 0.038(2) 0.044(2) 0.0267(19) 0.0064(19) 0.0036(17) 0.0009(17) C(29) 0.037(2) 0.0294(19) 0.0294(18) 0.0015(17) -0.0018(16) 0.0037(16) C(30) 0.036(2) 0.035(2) 0.0324(19) -0.0039(18) 0.0057(17) 0.0028(17) C(31) 0.049(2) 0.0194(18) 0.050(2) -0.0019(18) -0.014(2) 0.0048(17) C(32) 0.055(3) 0.038(2) 0.059(2) 0.002(2) -0.016(2) 0.015(2) C(33) 0.073(3) 0.024(2) 0.083(3) -0.001(2) -0.022(2) -0.002(2) C(34) 0.050(3) 0.032(2) 0.055(2) 0.011(2) -0.010(2) -0.002(2) C(35) 0.039(2) 0.033(2) 0.041(2) -0.0136(18) -0.0134(18) 0.0031(17) C(36) 0.030(2) 0.047(2) 0.058(2) -0.011(2) -0.002(2) -0.004(2) C(37) 0.045(3) 0.053(2) 0.048(2) -0.019(2) -0.006(2) 0.014(2) C(38) 0.048(3) 0.049(2) 0.055(2) -0.017(2) -0.017(2) -0.003(2) C(39) 0.041(2) 0.039(2) 0.040(2) -0.012(2) -0.0048(19) -0.0037(18) C(40) 0.069(3) 0.042(2) 0.061(2) -0.010(2) -0.017(2) -0.021(2) C(41) 0.063(3) 0.057(2) 0.045(2) -0.024(2) -0.020(2) 0.000(2) C(42) 0.048(3) 0.067(3) 0.067(3) -0.027(2) -0.010(2) 0.005(2) C(43) 0.052(2) 0.0263(19) 0.034(2) -0.0063(19) -0.0023(19) 0.0039(16) C(44) 0.062(3) 0.026(2) 0.057(2) -0.003(2) -0.012(2) -0.0028(19) C(45) 0.069(3) 0.043(2) 0.056(2) -0.019(2) -0.011(2) 0.014(2) C(46) 0.050(3) 0.038(2) 0.039(2) -0.003(2) -0.0112(19) 0.0066(18) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Mo(1) Cl(1) 2.4527(9) yes . . Mo(1) Cl(2) 2.4506(9) yes . . Mo(1) P(1) 2.5556(11) yes . . Mo(1) P(2) 2.5710(11) yes . . Mo(1) N(1) 1.925(2) yes . . Mo(1) N(3) 2.192(2) yes . . Mo(2) Cl(3) 2.4424(10) yes . . Mo(2) Cl(4) 2.4543(10) yes . . Mo(2) P(3) 2.5771(9) yes . . Mo(2) P(4) 2.5592(10) yes . . Mo(2) N(2) 1.927(2) yes . . Mo(2) N(4) 2.197(2) yes . . P(1) C(1) 1.862(3) yes . . P(1) C(8) 1.902(4) yes . . P(1) C(12) 1.914(4) yes . . P(2) C(7) 1.855(3) yes . . P(2) C(16) 1.891(4) yes . . P(2) C(20) 1.909(3) yes . . P(3) C(24) 1.849(3) yes . . P(3) C(31) 1.892(3) yes . . P(3) C(35) 1.898(4) yes . . P(4) C(30) 1.863(3) yes . . P(4) C(39) 1.903(4) yes . . P(4) C(43) 1.901(3) yes . . N(1) N(2) 1.169(3) yes . . N(3) C(2) 1.362(4) yes . . N(3) C(6) 1.361(4) yes . . N(4) C(25) 1.375(4) yes . . N(4) C(29) 1.356(4) yes . . C(1) C(2) 1.500(5) yes . . C(2) C(3) 1.395(5) yes . . C(3) C(4) 1.382(6) yes . . C(4) C(5) 1.362(5) yes . . C(5) C(6) 1.388(5) yes . . C(6) C(7) 1.503(5) yes . . C(8) C(9) 1.529(5) yes . . C(8) C(10) 1.530(6) yes . . C(8) C(11) 1.532(6) yes . . C(12) C(13) 1.535(5) yes . . C(12) C(14) 1.537(6) yes . . C(12) C(15) 1.536(5) yes . . C(16) C(17) 1.544(5) yes . . C(16) C(18) 1.536(5) yes . . C(16) C(19) 1.547(5) yes . . C(20) C(21) 1.537(5) yes . . C(20) C(22) 1.542(6) yes . . C(20) C(23) 1.541(6) yes . . C(24) C(25) 1.497(5) yes . . C(25) C(26) 1.393(5) yes . . C(26) C(27) 1.369(6) yes . . C(27) C(28) 1.389(6) yes . . C(28) C(29) 1.390(4) yes . . C(29) C(30) 1.512(5) yes . . C(31) C(32) 1.541(6) yes . . C(31) C(33) 1.551(6) yes . . C(31) C(34) 1.513(6) yes . . C(35) C(36) 1.539(5) yes . . C(35) C(37) 1.543(5) yes . . C(35) C(38) 1.542(6) yes . . C(39) C(40) 1.542(5) yes . . C(39) C(41) 1.531(5) yes . . C(39) C(42) 1.548(6) yes . . C(43) C(44) 1.541(5) yes . . C(43) C(45) 1.536(6) yes . . C(43) C(46) 1.539(5) yes . . C(47) C(48) 1.353(13) yes . . C(48) C(49) 1.584(14) yes . . C(49) C(50) 1.389(11) yes . . C(50) C(51) 1.587(10) yes . . C(51) C(52) 1.472(8) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(7) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(9) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(14) 0.950 no . . C(10) H(15) 0.950 no . . C(10) H(16) 0.950 no . . C(11) H(11) 0.950 no . . C(11) H(12) 0.950 no . . C(11) H(13) 0.950 no . . C(13) H(17) 0.950 no . . C(13) H(18) 0.950 no . . C(13) H(19) 0.950 no . . C(14) H(20) 0.950 no . . C(14) H(21) 0.950 no . . C(14) H(22) 0.950 no . . C(15) H(23) 0.950 no . . C(15) H(24) 0.950 no . . C(15) H(25) 0.950 no . . C(17) H(26) 0.950 no . . C(17) H(27) 0.950 no . . C(17) H(28) 0.950 no . . C(18) H(29) 0.950 no . . C(18) H(30) 0.950 no . . C(18) H(31) 0.950 no . . C(19) H(32) 0.950 no . . C(19) H(33) 0.950 no . . C(19) H(34) 0.950 no . . C(21) H(35) 0.950 no . . C(21) H(36) 0.950 no . . C(21) H(37) 0.950 no . . C(22) H(38) 0.950 no . . C(22) H(39) 0.950 no . . C(22) H(40) 0.950 no . . C(23) H(41) 0.950 no . . C(23) H(42) 0.950 no . . C(23) H(43) 0.950 no . . C(24) H(44) 0.950 no . . C(24) H(45) 0.950 no . . C(26) H(46) 0.950 no . . C(27) H(47) 0.950 no . . C(28) H(48) 0.950 no . . C(30) H(49) 0.950 no . . C(30) H(50) 0.950 no . . C(32) H(51) 0.950 no . . C(32) H(52) 0.950 no . . C(32) H(53) 0.950 no . . C(33) H(54) 0.950 no . . C(33) H(55) 0.950 no . . C(33) H(56) 0.950 no . . C(34) H(57) 0.950 no . . C(34) H(58) 0.950 no . . C(34) H(59) 0.950 no . . C(36) H(60) 0.950 no . . C(36) H(61) 0.950 no . . C(36) H(62) 0.950 no . . C(37) H(63) 0.950 no . . C(37) H(64) 0.950 no . . C(37) H(65) 0.950 no . . C(38) H(66) 0.950 no . . C(38) H(67) 0.950 no . . C(38) H(68) 0.950 no . . C(40) H(69) 0.950 no . . C(40) H(70) 0.950 no . . C(40) H(71) 0.950 no . . C(41) H(72) 0.950 no . . C(41) H(73) 0.950 no . . C(41) H(74) 0.950 no . . C(42) H(75) 0.950 no . . C(42) H(76) 0.950 no . . C(42) H(77) 0.950 no . . C(44) H(78) 0.950 no . . C(44) H(79) 0.950 no . . C(44) H(80) 0.950 no . . C(45) H(81) 0.950 no . . C(45) H(82) 0.950 no . . C(45) H(83) 0.950 no . . C(46) H(84) 0.950 no . . C(46) H(85) 0.950 no . . C(46) H(86) 0.950 no . . C(47) H(87) 0.950 no . . C(47) H(88) 0.950 no . . C(47) H(89) 0.950 no . . C(48) H(90) 0.950 no . . C(48) H(91) 0.950 no . . C(49) H(92) 0.950 no . . C(49) H(93) 0.950 no . . C(50) H(94) 0.950 no . . C(50) H(95) 0.950 no . . C(51) H(96) 0.950 no . . C(51) H(97) 0.950 no . . C(52) H(98) 0.950 no . . C(52) H(99) 0.950 no . . C(52) H(100) 0.950 no . . 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Mo(1) Cl(2) 173.41(3) yes . . . Cl(1) Mo(1) P(1) 89.30(3) yes . . . Cl(1) Mo(1) P(2) 90.14(3) yes . . . Cl(1) Mo(1) N(1) 92.07(8) yes . . . Cl(1) Mo(1) N(3) 85.82(8) yes . . . Cl(2) Mo(1) P(1) 89.60(3) yes . . . Cl(2) Mo(1) P(2) 88.40(3) yes . . . Cl(2) Mo(1) N(1) 94.52(8) yes . . . Cl(2) Mo(1) N(3) 87.59(8) yes . . . P(1) Mo(1) P(2) 157.59(3) yes . . . P(1) Mo(1) N(1) 100.51(9) yes . . . P(1) Mo(1) N(3) 78.78(8) yes . . . P(2) Mo(1) N(1) 101.90(9) yes . . . P(2) Mo(1) N(3) 78.84(8) yes . . . N(1) Mo(1) N(3) 177.77(11) yes . . . Cl(3) Mo(2) Cl(4) 174.64(3) yes . . . Cl(3) Mo(2) P(3) 88.47(3) yes . . . Cl(3) Mo(2) P(4) 89.06(3) yes . . . Cl(3) Mo(2) N(2) 93.69(8) yes . . . Cl(3) Mo(2) N(4) 87.99(8) yes . . . Cl(4) Mo(2) P(3) 89.55(3) yes . . . Cl(4) Mo(2) P(4) 90.82(3) yes . . . Cl(4) Mo(2) N(2) 91.60(9) yes . . . Cl(4) Mo(2) N(4) 86.74(8) yes . . . P(3) Mo(2) P(4) 156.94(3) yes . . . P(3) Mo(2) N(2) 102.61(8) yes . . . P(3) Mo(2) N(4) 78.21(7) yes . . . P(4) Mo(2) N(2) 100.43(8) yes . . . P(4) Mo(2) N(4) 78.79(8) yes . . . N(2) Mo(2) N(4) 178.15(11) yes . . . Mo(1) P(1) C(1) 92.55(12) yes . . . Mo(1) P(1) C(8) 120.54(13) yes . . . Mo(1) P(1) C(12) 121.91(13) yes . . . C(1) P(1) C(8) 105.36(17) yes . . . C(1) P(1) C(12) 103.11(17) yes . . . C(8) P(1) C(12) 108.53(18) yes . . . Mo(1) P(2) C(7) 92.16(13) yes . . . Mo(1) P(2) C(16) 122.74(12) yes . . . Mo(1) P(2) C(20) 120.60(13) yes . . . C(7) P(2) C(16) 102.69(17) yes . . . C(7) P(2) C(20) 105.29(17) yes . . . C(16) P(2) C(20) 108.17(18) yes . . . Mo(2) P(3) C(24) 91.78(12) yes . . . Mo(2) P(3) C(31) 122.45(14) yes . . . Mo(2) P(3) C(35) 121.01(12) yes . . . C(24) P(3) C(31) 102.28(17) yes . . . C(24) P(3) C(35) 104.82(18) yes . . . C(31) P(3) C(35) 108.74(17) yes . . . Mo(2) P(4) C(30) 92.53(12) yes . . . Mo(2) P(4) C(39) 120.50(12) yes . . . Mo(2) P(4) C(43) 121.88(14) yes . . . C(30) P(4) C(39) 104.89(18) yes . . . C(30) P(4) C(43) 102.84(16) yes . . . C(39) P(4) C(43) 109.00(17) yes . . . Mo(1) N(1) N(2) 177.1(2) yes . . . Mo(2) N(2) N(1) 177.9(2) yes . . . Mo(1) N(3) C(2) 119.6(2) yes . . . Mo(1) N(3) C(6) 120.6(2) yes . . . C(2) N(3) C(6) 119.9(3) yes . . . Mo(2) N(4) C(25) 119.6(2) yes . . . Mo(2) N(4) C(29) 120.7(2) yes . . . C(25) N(4) C(29) 119.7(2) yes . . . P(1) C(1) C(2) 112.4(2) yes . . . N(3) C(2) C(1) 119.1(3) yes . . . N(3) C(2) C(3) 120.3(3) yes . . . C(1) C(2) C(3) 120.6(3) yes . . . C(2) C(3) C(4) 119.6(3) yes . . . C(3) C(4) C(5) 119.5(3) yes . . . C(4) C(5) C(6) 120.3(3) yes . . . N(3) C(6) C(5) 120.4(3) yes . . . N(3) C(6) C(7) 117.8(3) yes . . . C(5) C(6) C(7) 121.7(3) yes . . . P(2) C(7) C(6) 113.3(2) yes . . . P(1) C(8) C(9) 113.5(2) yes . . . P(1) C(8) C(10) 108.9(2) yes . . . P(1) C(8) C(11) 110.0(2) yes . . . C(9) C(8) C(10) 107.4(3) yes . . . C(9) C(8) C(11) 110.7(3) yes . . . C(10) C(8) C(11) 106.0(3) yes . . . P(1) C(12) C(13) 108.0(2) yes . . . P(1) C(12) C(14) 113.3(3) yes . . . P(1) C(12) C(15) 110.2(2) yes . . . C(13) C(12) C(14) 107.1(3) yes . . . C(13) C(12) C(15) 109.1(3) yes . . . C(14) C(12) C(15) 108.9(3) yes . . . P(2) C(16) C(17) 108.4(2) yes . . . P(2) C(16) C(18) 114.4(2) yes . . . P(2) C(16) C(19) 110.3(2) yes . . . C(17) C(16) C(18) 106.2(3) yes . . . C(17) C(16) C(19) 107.9(3) yes . . . C(18) C(16) C(19) 109.4(3) yes . . . P(2) C(20) C(21) 113.8(2) yes . . . P(2) C(20) C(22) 109.1(2) yes . . . P(2) C(20) C(23) 109.9(2) yes . . . C(21) C(20) C(22) 110.6(3) yes . . . C(21) C(20) C(23) 106.6(3) yes . . . C(22) C(20) C(23) 106.6(3) yes . . . P(3) C(24) C(25) 112.6(2) yes . . . N(4) C(25) C(24) 118.0(2) yes . . . N(4) C(25) C(26) 119.9(3) yes . . . C(24) C(25) C(26) 122.0(3) yes . . . C(25) C(26) C(27) 120.2(3) yes . . . C(26) C(27) C(28) 119.7(3) yes . . . C(27) C(28) C(29) 119.0(3) yes . . . N(4) C(29) C(28) 121.3(3) yes . . . N(4) C(29) C(30) 117.9(3) yes . . . C(28) C(29) C(30) 120.8(3) yes . . . P(4) C(30) C(29) 112.6(2) yes . . . P(3) C(31) C(32) 110.4(2) yes . . . P(3) C(31) C(33) 112.9(3) yes . . . P(3) C(31) C(34) 110.2(2) yes . . . C(32) C(31) C(33) 108.6(3) yes . . . C(32) C(31) C(34) 108.9(3) yes . . . C(33) C(31) C(34) 105.8(3) yes . . . P(3) C(35) C(36) 107.1(2) yes . . . P(3) C(35) C(37) 112.1(2) yes . . . P(3) C(35) C(38) 113.3(2) yes . . . C(36) C(35) C(37) 106.1(3) yes . . . C(36) C(35) C(38) 108.8(3) yes . . . C(37) C(35) C(38) 109.2(3) yes . . . P(4) C(39) C(40) 109.4(3) yes . . . P(4) C(39) C(41) 109.8(2) yes . . . P(4) C(39) C(42) 113.4(2) yes . . . C(40) C(39) C(41) 106.2(3) yes . . . C(40) C(39) C(42) 109.8(3) yes . . . C(41) C(39) C(42) 107.9(3) yes . . . P(4) C(43) C(44) 109.5(2) yes . . . P(4) C(43) C(45) 114.8(3) yes . . . P(4) C(43) C(46) 108.3(2) yes . . . C(44) C(43) C(45) 109.7(3) yes . . . C(44) C(43) C(46) 107.8(3) yes . . . C(45) C(43) C(46) 106.5(3) yes . . . C(47) C(48) C(49) 139.0(8) yes . . . C(48) C(49) C(50) 107.9(7) yes . . . C(49) C(50) C(51) 113.7(6) yes . . . C(50) C(51) C(52) 111.6(5) yes . . . P(1) C(1) H(1) 108.7 no . . . P(1) C(1) H(2) 108.7 no . . . C(2) C(1) H(1) 108.7 no . . . C(2) C(1) H(2) 108.7 no . . . H(1) C(1) H(2) 109.5 no . . . C(2) C(3) H(3) 120.2 no . . . C(4) C(3) H(3) 120.2 no . . . C(3) C(4) H(4) 120.2 no . . . C(5) C(4) H(4) 120.2 no . . . C(4) C(5) H(5) 119.9 no . . . C(6) C(5) H(5) 119.9 no . . . P(2) C(7) H(6) 108.5 no . . . P(2) C(7) H(7) 108.5 no . . . C(6) C(7) H(6) 108.5 no . . . C(6) C(7) H(7) 108.5 no . . . H(6) C(7) H(7) 109.5 no . . . C(8) C(9) H(8) 109.5 no . . . C(8) C(9) H(9) 109.5 no . . . C(8) C(9) H(10) 109.5 no . . . H(8) C(9) H(9) 109.5 no . . . H(8) C(9) H(10) 109.5 no . . . H(9) C(9) H(10) 109.5 no . . . C(8) C(10) H(14) 109.5 no . . . C(8) C(10) H(15) 109.5 no . . . C(8) C(10) H(16) 109.5 no . . . H(14) C(10) H(15) 109.5 no . . . H(14) C(10) H(16) 109.5 no . . . H(15) C(10) H(16) 109.5 no . . . C(8) C(11) H(11) 109.5 no . . . C(8) C(11) H(12) 109.5 no . . . C(8) C(11) H(13) 109.5 no . . . H(11) C(11) H(12) 109.5 no . . . H(11) C(11) H(13) 109.5 no . . . H(12) C(11) H(13) 109.5 no . . . C(12) C(13) H(17) 109.5 no . . . C(12) C(13) H(18) 109.5 no . . . C(12) C(13) H(19) 109.5 no . . . H(17) C(13) H(18) 109.5 no . . . H(17) C(13) H(19) 109.5 no . . . H(18) C(13) H(19) 109.5 no . . . C(12) C(14) H(20) 109.5 no . . . C(12) C(14) H(21) 109.5 no . . . C(12) C(14) H(22) 109.5 no . . . H(20) C(14) H(21) 109.5 no . . . H(20) C(14) H(22) 109.5 no . . . H(21) C(14) H(22) 109.5 no . . . C(12) C(15) H(23) 109.5 no . . . C(12) C(15) H(24) 109.5 no . . . C(12) C(15) H(25) 109.5 no . . . H(23) C(15) H(24) 109.5 no . . . H(23) C(15) H(25) 109.5 no . . . H(24) C(15) H(25) 109.5 no . . . C(16) C(17) H(26) 109.5 no . . . C(16) C(17) H(27) 109.5 no . . . C(16) C(17) H(28) 109.5 no . . . H(26) C(17) H(27) 109.5 no . . . H(26) C(17) H(28) 109.5 no . . . H(27) C(17) H(28) 109.5 no . . . C(16) C(18) H(29) 109.5 no . . . C(16) C(18) H(30) 109.5 no . . . C(16) C(18) H(31) 109.5 no . . . H(29) C(18) H(30) 109.5 no . . . H(29) C(18) H(31) 109.5 no . . . H(30) C(18) H(31) 109.5 no . . . C(16) C(19) H(32) 109.5 no . . . C(16) C(19) H(33) 109.5 no . . . C(16) C(19) H(34) 109.5 no . . . H(32) C(19) H(33) 109.5 no . . . H(32) C(19) H(34) 109.5 no . . . H(33) C(19) H(34) 109.5 no . . . C(20) C(21) H(35) 109.5 no . . . C(20) C(21) H(36) 109.5 no . . . C(20) C(21) H(37) 109.5 no . . . H(35) C(21) H(36) 109.5 no . . . H(35) C(21) H(37) 109.5 no . . . H(36) C(21) H(37) 109.5 no . . . C(20) C(22) H(38) 109.5 no . . . C(20) C(22) H(39) 109.5 no . . . C(20) C(22) H(40) 109.5 no . . . H(38) C(22) H(39) 109.5 no . . . H(38) C(22) H(40) 109.5 no . . . H(39) C(22) H(40) 109.5 no . . . C(20) C(23) H(41) 109.5 no . . . C(20) C(23) H(42) 109.5 no . . . C(20) C(23) H(43) 109.5 no . . . H(41) C(23) H(42) 109.5 no . . . H(41) C(23) H(43) 109.5 no . . . H(42) C(23) H(43) 109.5 no . . . P(3) C(24) H(44) 108.7 no . . . P(3) C(24) H(45) 108.7 no . . . C(25) C(24) H(44) 108.7 no . . . C(25) C(24) H(45) 108.7 no . . . H(44) C(24) H(45) 109.5 no . . . C(25) C(26) H(46) 119.9 no . . . C(27) C(26) H(46) 119.9 no . . . C(26) C(27) H(47) 120.1 no . . . C(28) C(27) H(47) 120.1 no . . . C(27) C(28) H(48) 120.5 no . . . C(29) C(28) H(48) 120.5 no . . . P(4) C(30) H(49) 108.7 no . . . P(4) C(30) H(50) 108.7 no . . . C(29) C(30) H(49) 108.7 no . . . C(29) C(30) H(50) 108.7 no . . . H(49) C(30) H(50) 109.5 no . . . C(31) C(32) H(51) 109.5 no . . . C(31) C(32) H(52) 109.5 no . . . C(31) C(32) H(53) 109.5 no . . . H(51) C(32) H(52) 109.5 no . . . H(51) C(32) H(53) 109.5 no . . . H(52) C(32) H(53) 109.5 no . . . C(31) C(33) H(54) 109.5 no . . . C(31) C(33) H(55) 109.5 no . . . C(31) C(33) H(56) 109.5 no . . . H(54) C(33) H(55) 109.5 no . . . H(54) C(33) H(56) 109.5 no . . . H(55) C(33) H(56) 109.5 no . . . C(31) C(34) H(57) 109.5 no . . . C(31) C(34) H(58) 109.5 no . . . C(31) C(34) H(59) 109.5 no . . . H(57) C(34) H(58) 109.5 no . . . H(57) C(34) H(59) 109.5 no . . . H(58) C(34) H(59) 109.5 no . . . C(35) C(36) H(60) 109.5 no . . . C(35) C(36) H(61) 109.5 no . . . C(35) C(36) H(62) 109.5 no . . . H(60) C(36) H(61) 109.5 no . . . H(60) C(36) H(62) 109.5 no . . . H(61) C(36) H(62) 109.5 no . . . C(35) C(37) H(63) 109.5 no . . . C(35) C(37) H(64) 109.5 no . . . C(35) C(37) H(65) 109.5 no . . . H(63) C(37) H(64) 109.5 no . . . H(63) C(37) H(65) 109.5 no . . . H(64) C(37) H(65) 109.5 no . . . C(35) C(38) H(66) 109.5 no . . . C(35) C(38) H(67) 109.5 no . . . C(35) C(38) H(68) 109.5 no . . . H(66) C(38) H(67) 109.5 no . . . H(66) C(38) H(68) 109.5 no . . . H(67) C(38) H(68) 109.5 no . . . C(39) C(40) H(69) 109.5 no . . . C(39) C(40) H(70) 109.5 no . . . C(39) C(40) H(71) 109.5 no . . . H(69) C(40) H(70) 109.5 no . . . H(69) C(40) H(71) 109.5 no . . . H(70) C(40) H(71) 109.5 no . . . C(39) C(41) H(72) 109.5 no . . . C(39) C(41) H(73) 109.5 no . . . C(39) C(41) H(74) 109.5 no . . . H(72) C(41) H(73) 109.5 no . . . H(72) C(41) H(74) 109.5 no . . . H(73) C(41) H(74) 109.5 no . . . C(39) C(42) H(75) 109.5 no . . . C(39) C(42) H(76) 109.5 no . . . C(39) C(42) H(77) 109.5 no . . . H(75) C(42) H(76) 109.5 no . . . H(75) C(42) H(77) 109.5 no . . . H(76) C(42) H(77) 109.5 no . . . C(43) C(44) H(78) 109.5 no . . . C(43) C(44) H(79) 109.5 no . . . C(43) C(44) H(80) 109.5 no . . . H(78) C(44) H(79) 109.5 no . . . H(78) C(44) H(80) 109.5 no . . . H(79) C(44) H(80) 109.5 no . . . C(43) C(45) H(81) 109.5 no . . . C(43) C(45) H(82) 109.5 no . . . C(43) C(45) H(83) 109.5 no . . . H(81) C(45) H(82) 109.5 no . . . H(81) C(45) H(83) 109.5 no . . . H(82) C(45) H(83) 109.5 no . . . C(43) C(46) H(84) 109.5 no . . . C(43) C(46) H(85) 109.5 no . . . C(43) C(46) H(86) 109.5 no . . . H(84) C(46) H(85) 109.5 no . . . H(84) C(46) H(86) 109.5 no . . . H(85) C(46) H(86) 109.5 no . . . C(48) C(47) H(87) 109.5 no . . . C(48) C(47) H(88) 109.5 no . . . C(48) C(47) H(89) 109.5 no . . . H(87) C(47) H(88) 109.5 no . . . H(87) C(47) H(89) 109.5 no . . . H(88) C(47) H(89) 109.5 no . . . C(47) C(48) H(90) 101.7 no . . . C(47) C(48) H(91) 101.7 no . . . C(49) C(48) H(90) 101.7 no . . . C(49) C(48) H(91) 101.7 no . . . H(90) C(48) H(91) 109.5 no . . . C(48) C(49) H(92) 109.9 no . . . C(48) C(49) H(93) 109.9 no . . . C(50) C(49) H(92) 109.9 no . . . C(50) C(49) H(93) 109.9 no . . . H(92) C(49) H(93) 109.5 no . . . C(49) C(50) H(94) 108.4 no . . . C(49) C(50) H(95) 108.4 no . . . C(51) C(50) H(94) 108.4 no . . . C(51) C(50) H(95) 108.4 no . . . H(94) C(50) H(95) 109.5 no . . . C(50) C(51) H(96) 108.9 no . . . C(50) C(51) H(97) 108.9 no . . . C(52) C(51) H(96) 108.9 no . . . C(52) C(51) H(97) 108.9 no . . . H(96) C(51) H(97) 109.5 no . . . C(51) C(52) H(98) 109.5 no . . . C(51) C(52) H(99) 109.5 no . . . C(51) C(52) H(100) 109.5 no . . . H(98) C(52) H(99) 109.5 no . . . H(98) C(52) H(100) 109.5 no . . . H(99) C(52) H(100) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Mo(1) P(1) C(1) -55.26(12) ? . . . . Cl(1) Mo(1) P(1) C(8) 54.26(15) ? . . . . Cl(1) Mo(1) P(1) C(12) -162.42(14) ? . . . . Cl(1) Mo(1) P(2) C(7) 115.04(12) ? . . . . Cl(1) Mo(1) P(2) C(16) 8.43(14) ? . . . . Cl(1) Mo(1) P(2) C(20) -135.76(15) ? . . . . Cl(1) Mo(1) N(1) N(2) -12(5) ? . . . . Cl(1) Mo(1) N(3) C(2) 66.5(2) ? . . . . Cl(1) Mo(1) N(3) C(6) -111.9(2) ? . . . . Cl(2) Mo(1) P(1) C(1) 118.24(12) ? . . . . Cl(2) Mo(1) P(1) C(8) -132.24(15) ? . . . . Cl(2) Mo(1) P(1) C(12) 11.07(14) ? . . . . Cl(2) Mo(1) P(2) C(7) -58.53(12) ? . . . . Cl(2) Mo(1) P(2) C(16) -165.13(14) ? . . . . Cl(2) Mo(1) P(2) C(20) 50.67(15) ? . . . . Cl(2) Mo(1) N(1) N(2) 168(5) ? . . . . Cl(2) Mo(1) N(3) C(2) -113.7(2) ? . . . . Cl(2) Mo(1) N(3) C(6) 67.9(2) ? . . . . P(1) Mo(1) P(2) C(7) 26.52(16) ? . . . . P(1) Mo(1) P(2) C(16) -80.09(17) ? . . . . P(1) Mo(1) P(2) C(20) 135.72(16) ? . . . . P(2) Mo(1) P(1) C(1) 33.43(16) ? . . . . P(2) Mo(1) P(1) C(8) 142.94(16) ? . . . . P(2) Mo(1) P(1) C(12) -73.74(17) ? . . . . P(1) Mo(1) N(1) N(2) 78(5) ? . . . . N(1) Mo(1) P(1) C(1) -147.24(15) ? . . . . N(1) Mo(1) P(1) C(8) -37.72(17) ? . . . . N(1) Mo(1) P(1) C(12) 105.60(16) ? . . . . P(1) Mo(1) N(3) C(2) -23.6(2) ? . . . . P(1) Mo(1) N(3) C(6) 158.0(3) ? . . . . N(3) Mo(1) P(1) C(1) 30.61(14) ? . . . . N(3) Mo(1) P(1) C(8) 140.13(17) ? . . . . N(3) Mo(1) P(1) C(12) -76.55(16) ? . . . . P(2) Mo(1) N(1) N(2) -103(5) ? . . . . N(1) Mo(1) P(2) C(7) -152.82(15) ? . . . . N(1) Mo(1) P(2) C(16) 100.58(17) ? . . . . N(1) Mo(1) P(2) C(20) -43.62(17) ? . . . . P(2) Mo(1) N(3) C(2) 157.5(3) ? . . . . P(2) Mo(1) N(3) C(6) -20.9(2) ? . . . . N(3) Mo(1) P(2) C(7) 29.33(14) ? . . . . N(3) Mo(1) P(2) C(16) -77.27(16) ? . . . . N(3) Mo(1) P(2) C(20) 138.53(17) ? . . . . N(1) Mo(1) N(3) C(2) 48(3) ? . . . . N(1) Mo(1) N(3) C(6) -131(3) ? . . . . N(3) Mo(1) N(1) N(2) 7(7) ? . . . . Cl(3) Mo(2) P(3) C(24) -120.12(13) ? . . . . Cl(3) Mo(2) P(3) C(31) -14.34(15) ? . . . . Cl(3) Mo(2) P(3) C(35) 131.38(15) ? . . . . Cl(3) Mo(2) P(4) C(30) 58.51(12) ? . . . . Cl(3) Mo(2) P(4) C(39) -50.43(15) ? . . . . Cl(3) Mo(2) P(4) C(43) 165.34(14) ? . . . . Cl(3) Mo(2) N(2) N(1) -145(6) ? . . . . Cl(3) Mo(2) N(4) C(25) 112.4(2) ? . . . . Cl(3) Mo(2) N(4) C(29) -68.4(2) ? . . . . Cl(4) Mo(2) P(3) C(24) 54.91(13) ? . . . . Cl(4) Mo(2) P(3) C(31) 160.69(15) ? . . . . Cl(4) Mo(2) P(3) C(35) -53.60(15) ? . . . . Cl(4) Mo(2) P(4) C(30) -116.14(12) ? . . . . Cl(4) Mo(2) P(4) C(39) 134.92(15) ? . . . . Cl(4) Mo(2) P(4) C(43) -9.31(14) ? . . . . Cl(4) Mo(2) N(2) N(1) 34(6) ? . . . . Cl(4) Mo(2) N(4) C(25) -66.7(2) ? . . . . Cl(4) Mo(2) N(4) C(29) 112.5(2) ? . . . . P(3) Mo(2) P(4) C(30) -25.36(16) ? . . . . P(3) Mo(2) P(4) C(39) -134.30(16) ? . . . . P(3) Mo(2) P(4) C(43) 81.47(16) ? . . . . P(4) Mo(2) P(3) C(24) -36.13(16) ? . . . . P(4) Mo(2) P(3) C(31) 69.65(18) ? . . . . P(4) Mo(2) P(3) C(35) -144.63(15) ? . . . . P(3) Mo(2) N(2) N(1) -56(6) ? . . . . N(2) Mo(2) P(3) C(24) 146.45(15) ? . . . . N(2) Mo(2) P(3) C(31) -107.77(17) ? . . . . N(2) Mo(2) P(3) C(35) 37.95(17) ? . . . . P(3) Mo(2) N(4) C(25) 23.5(2) ? . . . . P(3) Mo(2) N(4) C(29) -157.2(2) ? . . . . N(4) Mo(2) P(3) C(24) -31.85(15) ? . . . . N(4) Mo(2) P(3) C(31) 73.93(17) ? . . . . N(4) Mo(2) P(3) C(35) -140.36(17) ? . . . . P(4) Mo(2) N(2) N(1) 125(6) ? . . . . N(2) Mo(2) P(4) C(30) 152.08(15) ? . . . . N(2) Mo(2) P(4) C(39) 43.14(17) ? . . . . N(2) Mo(2) P(4) C(43) -101.09(16) ? . . . . P(4) Mo(2) N(4) C(25) -158.2(2) ? . . . . P(4) Mo(2) N(4) C(29) 21.1(2) ? . . . . N(4) Mo(2) P(4) C(30) -29.63(14) ? . . . . N(4) Mo(2) P(4) C(39) -138.57(17) ? . . . . N(4) Mo(2) P(4) C(43) 77.20(16) ? . . . . N(2) Mo(2) N(4) C(25) -93(3) ? . . . . N(2) Mo(2) N(4) C(29) 86(3) ? . . . . N(4) Mo(2) N(2) N(1) 61(8) ? . . . . Mo(1) P(1) C(1) C(2) -41.3(2) ? . . . . Mo(1) P(1) C(8) C(9) -137.5(2) ? . . . . Mo(1) P(1) C(8) C(10) -18.0(3) ? . . . . Mo(1) P(1) C(8) C(11) 97.8(2) ? . . . . Mo(1) P(1) C(12) C(13) 52.6(2) ? . . . . Mo(1) P(1) C(12) C(14) 171.1(2) ? . . . . Mo(1) P(1) C(12) C(15) -66.5(3) ? . . . . C(1) P(1) C(8) C(9) -35.1(3) ? . . . . C(1) P(1) C(8) C(10) 84.5(2) ? . . . . C(1) P(1) C(8) C(11) -159.8(2) ? . . . . C(8) P(1) C(1) C(2) -163.9(2) ? . . . . C(1) P(1) C(12) C(13) -48.8(2) ? . . . . C(1) P(1) C(12) C(14) 69.7(3) ? . . . . C(1) P(1) C(12) C(15) -168.0(2) ? . . . . C(12) P(1) C(1) C(2) 82.4(3) ? . . . . C(8) P(1) C(12) C(13) -160.2(2) ? . . . . C(8) P(1) C(12) C(14) -41.7(3) ? . . . . C(8) P(1) C(12) C(15) 80.6(3) ? . . . . C(12) P(1) C(8) C(9) 74.8(3) ? . . . . C(12) P(1) C(8) C(10) -165.6(2) ? . . . . C(12) P(1) C(8) C(11) -49.9(3) ? . . . . Mo(1) P(2) C(7) C(6) -41.6(2) ? . . . . Mo(1) P(2) C(16) C(17) 52.6(2) ? . . . . Mo(1) P(2) C(16) C(18) 170.8(2) ? . . . . Mo(1) P(2) C(16) C(19) -65.3(2) ? . . . . Mo(1) P(2) C(20) C(21) -135.5(2) ? . . . . Mo(1) P(2) C(20) C(22) 100.5(2) ? . . . . Mo(1) P(2) C(20) C(23) -16.1(3) ? . . . . C(7) P(2) C(16) C(17) -48.4(2) ? . . . . C(7) P(2) C(16) C(18) 69.8(3) ? . . . . C(7) P(2) C(16) C(19) -166.3(2) ? . . . . C(16) P(2) C(7) C(6) 82.7(3) ? . . . . C(7) P(2) C(20) C(21) -33.6(3) ? . . . . C(7) P(2) C(20) C(22) -157.6(2) ? . . . . C(7) P(2) C(20) C(23) 85.9(3) ? . . . . C(20) P(2) C(7) C(6) -164.2(2) ? . . . . C(16) P(2) C(20) C(21) 75.7(3) ? . . . . C(16) P(2) C(20) C(22) -48.3(3) ? . . . . C(16) P(2) C(20) C(23) -164.9(2) ? . . . . C(20) P(2) C(16) C(17) -159.4(2) ? . . . . C(20) P(2) C(16) C(18) -41.2(3) ? . . . . C(20) P(2) C(16) C(19) 82.7(2) ? . . . . Mo(2) P(3) C(24) C(25) 44.1(2) ? . . . . Mo(2) P(3) C(31) C(32) 70.7(3) ? . . . . Mo(2) P(3) C(31) C(33) -167.6(2) ? . . . . Mo(2) P(3) C(31) C(34) -49.6(3) ? . . . . Mo(2) P(3) C(35) C(36) 13.1(3) ? . . . . Mo(2) P(3) C(35) C(37) -102.9(2) ? . . . . Mo(2) P(3) C(35) C(38) 133.1(2) ? . . . . C(24) P(3) C(31) C(32) 170.9(2) ? . . . . C(24) P(3) C(31) C(33) -67.5(3) ? . . . . C(24) P(3) C(31) C(34) 50.5(3) ? . . . . C(31) P(3) C(24) C(25) -79.7(2) ? . . . . C(24) P(3) C(35) C(36) -88.2(2) ? . . . . C(24) P(3) C(35) C(37) 155.8(2) ? . . . . C(24) P(3) C(35) C(38) 31.7(3) ? . . . . C(35) P(3) C(24) C(25) 166.9(2) ? . . . . C(31) P(3) C(35) C(36) 163.0(2) ? . . . . C(31) P(3) C(35) C(37) 47.0(3) ? . . . . C(31) P(3) C(35) C(38) -77.1(3) ? . . . . C(35) P(3) C(31) C(32) -78.6(3) ? . . . . C(35) P(3) C(31) C(33) 43.0(3) ? . . . . C(35) P(3) C(31) C(34) 161.0(2) ? . . . . Mo(2) P(4) C(30) C(29) 41.9(2) ? . . . . Mo(2) P(4) C(39) C(40) -100.1(2) ? . . . . Mo(2) P(4) C(39) C(41) 16.2(3) ? . . . . Mo(2) P(4) C(39) C(42) 137.0(2) ? . . . . Mo(2) P(4) C(43) C(44) 64.8(3) ? . . . . Mo(2) P(4) C(43) C(45) -171.3(2) ? . . . . Mo(2) P(4) C(43) C(46) -52.5(3) ? . . . . C(30) P(4) C(39) C(40) 157.8(2) ? . . . . C(30) P(4) C(39) C(41) -85.9(3) ? . . . . C(30) P(4) C(39) C(42) 34.9(3) ? . . . . C(39) P(4) C(30) C(29) 164.4(2) ? . . . . C(30) P(4) C(43) C(44) 166.1(2) ? . . . . C(30) P(4) C(43) C(45) -70.0(3) ? . . . . C(30) P(4) C(43) C(46) 48.8(3) ? . . . . C(43) P(4) C(30) C(29) -81.6(2) ? . . . . C(39) P(4) C(43) C(44) -83.0(3) ? . . . . C(39) P(4) C(43) C(45) 40.9(3) ? . . . . C(39) P(4) C(43) C(46) 159.7(2) ? . . . . C(43) P(4) C(39) C(40) 48.3(3) ? . . . . C(43) P(4) C(39) C(41) 164.5(2) ? . . . . C(43) P(4) C(39) C(42) -74.7(3) ? . . . . Mo(1) N(1) N(2) Mo(2) 60(10) ? . . . . Mo(1) N(3) C(2) C(1) 1.9(4) ? . . . . Mo(1) N(3) C(2) C(3) -177.9(3) ? . . . . Mo(1) N(3) C(6) C(5) 179.6(3) ? . . . . Mo(1) N(3) C(6) C(7) -1.4(4) ? . . . . C(2) N(3) C(6) C(5) 1.2(5) ? . . . . C(2) N(3) C(6) C(7) -179.9(3) ? . . . . C(6) N(3) C(2) C(1) -179.7(3) ? . . . . C(6) N(3) C(2) C(3) 0.6(5) ? . . . . Mo(2) N(4) C(25) C(24) -0.3(4) ? . . . . Mo(2) N(4) C(25) C(26) 179.3(2) ? . . . . Mo(2) N(4) C(29) C(28) -179.3(2) ? . . . . Mo(2) N(4) C(29) C(30) 1.8(4) ? . . . . C(25) N(4) C(29) C(28) -0.1(4) ? . . . . C(25) N(4) C(29) C(30) -179.0(3) ? . . . . C(29) N(4) C(25) C(24) -179.6(3) ? . . . . C(29) N(4) C(25) C(26) 0.0(4) ? . . . . P(1) C(1) C(2) N(3) 32.2(4) ? . . . . P(1) C(1) C(2) C(3) -148.0(3) ? . . . . N(3) C(2) C(3) C(4) -1.5(6) ? . . . . C(1) C(2) C(3) C(4) 178.8(4) ? . . . . C(2) C(3) C(4) C(5) 0.6(6) ? . . . . C(3) C(4) C(5) C(6) 1.1(7) ? . . . . C(4) C(5) C(6) N(3) -2.0(6) ? . . . . C(4) C(5) C(6) C(7) 179.1(4) ? . . . . N(3) C(6) C(7) P(2) 34.6(4) ? . . . . C(5) C(6) C(7) P(2) -146.4(3) ? . . . . P(3) C(24) C(25) N(4) -35.5(4) ? . . . . P(3) C(24) C(25) C(26) 144.9(3) ? . . . . N(4) C(25) C(26) C(27) -0.1(4) ? . . . . C(24) C(25) C(26) C(27) 179.5(3) ? . . . . C(25) C(26) C(27) C(28) 0.3(6) ? . . . . C(26) C(27) C(28) C(29) -0.4(6) ? . . . . C(27) C(28) C(29) N(4) 0.3(5) ? . . . . C(27) C(28) C(29) C(30) 179.2(3) ? . . . . N(4) C(29) C(30) P(4) -34.8(4) ? . . . . C(28) C(29) C(30) P(4) 146.3(3) ? . . . . C(47) C(48) C(49) C(50) -30.3(16) ? . . . . C(48) C(49) C(50) C(51) 178.4(6) ? . . . . C(49) C(50) C(51) C(52) 176.3(7) ? . . . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 953144'