data_mo_RJS926_0m _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H40 Cl N2 Ni' _chemical_formula_weight 594.86 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' 'N' 'N' 0.0061 0.0033 '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' 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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. ; 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' _cell_length_a 9.8891(16) _cell_length_b 21.524(3) _cell_length_c 14.620(2) _cell_angle_alpha 90 _cell_angle_beta 103.029(5) _cell_angle_gamma 90 _cell_volume 3031.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3477 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 26.29 _exptl_crystal_description 'needle' _exptl_crystal_colour 'purple' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.303 _exptl_crystal_F_000 1260 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 0.755 _shelx_estimated_absorpt_T_min 0.864 _shelx_estimated_absorpt_T_max 0.963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4986 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'SADABS-2014/4' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Microfocus source E025 IuS' _diffrn_source_type 'Bruker APEX DUO' _diffrn_source_power 50 _diffrn_source_current 0.6 _diffrn_source_size '0.2 mm x 0.2 mm fine focus' _diffrn_radiation_monochromator 'Quazar MX Multilayer Optics' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'APEX DUO Kappa 4-axis goniometer' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 19883 _diffrn_reflns_av_unetI/netI 0.0862 _diffrn_reflns_av_R_equivalents 0.0687 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.114 _diffrn_reflns_theta_max 26.565 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.955 _diffrn_measured_fraction_theta_full 0.972 _diffrn_reflns_Laue_measured_fraction_max 0.955 _diffrn_reflns_Laue_measured_fraction_full 0.972 _diffrn_reflns_point_group_measured_fraction_max 0.955 _diffrn_reflns_point_group_measured_fraction_full 0.972 _reflns_number_total 6057 _reflns_number_gt 4086 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2 v2014.9-0' _computing_cell_refinement 'Bruker APEX2 v2014.9-0' _computing_data_reduction 'Bruker APEX2 v2014.9-0' _computing_structure_solution 'SHELXT (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'shelXle (Hübschle, Sheldrick and Dittirch, 2011)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.9888P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 6057 _refine_ls_number_parameters 363 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.1306 _refine_ls_wR_factor_gt 0.1148 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Ni1 Ni 0.75349(4) 0.46371(2) 0.58622(3) 0.01947(14) Uani 1 1 d . . . . . Cl1 Cl 0.84015(9) 0.38707(4) 0.67339(6) 0.0271(2) Uani 1 1 d . . . . . N1 N 0.6329(2) 0.53339(12) 0.60179(18) 0.0181(6) Uani 1 1 d . . . . . N2 N 0.7532(2) 0.50361(12) 0.46739(18) 0.0176(6) Uani 1 1 d . . . . . C1 C 0.5766(3) 0.54687(15) 0.6737(2) 0.0199(7) Uani 1 1 d . . . . . C2 C 0.4924(3) 0.59863(15) 0.6722(2) 0.0195(7) Uani 1 1 d . . . . . H2 H 0.449933 0.605417 0.723480 0.023 Uiso 1 1 calc R U . . . C3 C 0.4679(3) 0.64084(15) 0.5985(2) 0.0174(7) Uani 1 1 d . . . . . C4 C 0.5326(3) 0.62858(15) 0.5229(2) 0.0185(7) Uani 1 1 d . . . . . C5 C 0.6102(3) 0.57354(15) 0.5269(2) 0.0171(7) Uani 1 1 d . . . . . C6 C 0.5308(3) 0.66864(15) 0.4440(2) 0.0187(7) Uani 1 1 d . . . . . H6 H 0.484958 0.707600 0.441301 0.022 Uiso 1 1 calc R U . . . C7 C 0.5920(3) 0.65283(15) 0.3738(2) 0.0191(7) Uani 1 1 d . . . . . H7 H 0.587296 0.680856 0.322951 0.023 Uiso 1 1 calc R U . . . C8 C 0.6645(3) 0.59478(14) 0.3733(2) 0.0167(7) Uani 1 1 d . . . . . C9 C 0.6771(3) 0.55725(15) 0.4535(2) 0.0179(7) Uani 1 1 d . . . . . C10 C 0.7315(3) 0.57454(15) 0.3018(2) 0.0191(7) Uani 1 1 d . . . . . C11 C 0.8119(3) 0.52116(15) 0.3198(2) 0.0191(7) Uani 1 1 d . . . . . H11 H 0.861335 0.507733 0.274762 0.023 Uiso 1 1 calc R U . . . C12 C 0.8225(3) 0.48649(15) 0.4019(2) 0.0188(7) Uani 1 1 d . . . . . C13 C 0.6156(3) 0.50641(16) 0.7595(2) 0.0220(8) Uani 1 1 d . . . . . H13A H 0.635954 0.463803 0.740936 0.026 Uiso 1 1 calc R U . . . H13B H 0.537138 0.504177 0.791153 0.026 Uiso 1 1 calc R U . . . C14 C 0.7441(3) 0.53345(18) 0.8273(2) 0.0310(9) Uani 1 1 d . . . . . H14A H 0.817134 0.541061 0.792175 0.037 Uiso 1 1 calc R U . . . H14B H 0.718959 0.574021 0.850759 0.037 Uiso 1 1 calc R U . . . C15 C 0.8028(4) 0.49217(19) 0.9104(2) 0.0330(9) Uani 1 1 d . . . . . H15A H 0.828196 0.451812 0.886436 0.040 Uiso 1 1 calc R U . . . H15B H 0.889307 0.511403 0.946675 0.040 Uiso 1 1 calc R U . . . C16 C 0.7088(3) 0.47975(16) 0.9765(2) 0.0245(8) Uani 1 1 d . . . . . H16A H 0.621686 0.460784 0.940739 0.029 Uiso 1 1 calc R U . . . H16B H 0.684762 0.519818 1.002087 0.029 Uiso 1 1 calc R U . . . C17 C 0.7724(4) 0.43725(18) 1.0577(2) 0.0326(9) Uani 1 1 d . . . . . H17A H 0.800576 0.397911 1.032221 0.039 Uiso 1 1 calc R U . . . H17B H 0.857147 0.457135 1.095335 0.039 Uiso 1 1 calc R U . . . C18 C 0.6752(4) 0.42251(19) 1.1214(2) 0.0354(10) Uani 1 1 d . . . . . H18A H 0.718924 0.391955 1.168618 0.053 Uiso 1 1 calc R U . . . H18B H 0.588336 0.405455 1.084042 0.053 Uiso 1 1 calc R U . . . H18C H 0.655629 0.460571 1.152880 0.053 Uiso 1 1 calc R U . . . C19 C 0.3806(3) 0.69594(15) 0.6042(2) 0.0198(7) Uani 1 1 d . . . . . C20 C 0.3925(3) 0.72671(16) 0.6896(2) 0.0237(8) Uani 1 1 d . . . . . H20 H 0.460204 0.713278 0.742854 0.028 Uiso 1 1 calc R U . . . C21 C 0.3077(3) 0.77630(16) 0.6983(3) 0.0265(8) Uani 1 1 d . . . . . H21 H 0.316183 0.796059 0.757479 0.032 Uiso 1 1 calc R U . . . C22 C 0.2111(3) 0.79712(17) 0.6216(2) 0.0283(9) Uani 1 1 d . . . . . H22 H 0.153574 0.831562 0.627514 0.034 Uiso 1 1 calc R U . . . C23 C 0.1977(3) 0.76788(16) 0.5361(3) 0.0268(8) Uani 1 1 d . . . . . H23 H 0.131146 0.782465 0.483064 0.032 Uiso 1 1 calc R U . . . C24 C 0.2807(3) 0.71743(16) 0.5268(2) 0.0213(8) Uani 1 1 d . . . . . H24 H 0.269820 0.697314 0.467712 0.026 Uiso 1 1 calc R U . . . C25 C 0.7155(3) 0.60685(15) 0.2109(2) 0.0184(7) Uani 1 1 d . . . . . C26 C 0.5853(3) 0.62903(15) 0.1629(2) 0.0202(7) Uani 1 1 d . . . . . H26 H 0.506807 0.623276 0.189338 0.024 Uiso 1 1 calc R U . . . C27 C 0.5698(3) 0.65894(15) 0.0782(2) 0.0224(8) Uani 1 1 d . . . . . H27 H 0.481019 0.673810 0.046857 0.027 Uiso 1 1 calc R U . . . C28 C 0.6827(4) 0.66763(16) 0.0381(2) 0.0258(8) Uani 1 1 d . . . . . H28 H 0.671696 0.688396 -0.020479 0.031 Uiso 1 1 calc R U . . . C29 C 0.8122(4) 0.64562(16) 0.0844(2) 0.0268(8) Uani 1 1 d . . . . . H29 H 0.890158 0.651419 0.057423 0.032 Uiso 1 1 calc R U . . . C30 C 0.8282(3) 0.61542(16) 0.1694(2) 0.0235(8) Uani 1 1 d . . . . . H30 H 0.917042 0.600253 0.200087 0.028 Uiso 1 1 calc R U . . . C31 C 0.9054(3) 0.42772(15) 0.4235(2) 0.0204(7) Uani 1 1 d . . . . . H31A H 0.840758 0.394009 0.431178 0.025 Uiso 1 1 calc R U . . . H31B H 0.971162 0.433263 0.484938 0.025 Uiso 1 1 calc R U . . . C32 C 0.9879(3) 0.40567(15) 0.3536(2) 0.0206(7) Uani 1 1 d . . . . . H32A H 0.924491 0.400245 0.291247 0.025 Uiso 1 1 calc R U . . . H32B H 1.057480 0.437572 0.347639 0.025 Uiso 1 1 calc R U . . . C33 C 1.0610(3) 0.34472(15) 0.3844(2) 0.0241(8) Uani 1 1 d . . . . . H33A H 0.990331 0.313585 0.391439 0.029 Uiso 1 1 calc R U . . . H33B H 1.123305 0.350786 0.447002 0.029 Uiso 1 1 calc R U . . . C34 C 1.1459(3) 0.31834(17) 0.3186(2) 0.0240(8) Uani 1 1 d . . . . . H34A H 1.210761 0.350790 0.306709 0.029 Uiso 1 1 calc R U . . . H34B H 1.202272 0.283273 0.350478 0.029 Uiso 1 1 calc R U . . . C35 C 1.0602(4) 0.2957(2) 0.2250(3) 0.0397(10) Uani 1 1 d . . . . . H35A H 1.010470 0.331385 0.190020 0.048 Uiso 1 1 calc R U . . . H35B H 0.989856 0.265714 0.236422 0.048 Uiso 1 1 calc R U . . . C36 C 1.1490(4) 0.2648(2) 0.1658(3) 0.0431(11) Uani 1 1 d . . . . . H36A H 1.090345 0.252539 0.105124 0.065 Uiso 1 1 calc R U . . . H36B H 1.193802 0.227858 0.198448 0.065 Uiso 1 1 calc R U . . . H36C H 1.220174 0.293987 0.155553 0.065 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 Ni1 0.0226(2) 0.0123(2) 0.0231(2) 0.00184(19) 0.00419(17) -0.00090(18) Cl1 0.0318(5) 0.0177(5) 0.0284(5) 0.0065(4) -0.0002(4) -0.0018(4) N1 0.0193(13) 0.0150(14) 0.0194(14) 0.0010(12) 0.0029(11) -0.0042(12) N2 0.0176(13) 0.0129(15) 0.0215(15) -0.0003(12) 0.0026(11) -0.0034(11) C1 0.0187(16) 0.0168(19) 0.0233(18) -0.0014(15) 0.0028(14) -0.0076(14) C2 0.0222(17) 0.0178(18) 0.0199(17) -0.0017(14) 0.0076(14) -0.0025(14) C3 0.0183(16) 0.0141(17) 0.0192(17) -0.0019(14) 0.0031(13) -0.0040(13) C4 0.0171(16) 0.0150(18) 0.0218(17) 0.0000(14) 0.0010(13) -0.0051(13) C5 0.0174(15) 0.0134(17) 0.0195(17) -0.0028(14) 0.0017(13) -0.0053(13) C6 0.0192(16) 0.0112(17) 0.0242(18) -0.0013(14) 0.0018(14) 0.0000(13) C7 0.0198(16) 0.0145(17) 0.0224(18) 0.0015(14) 0.0033(14) -0.0021(14) C8 0.0173(15) 0.0124(17) 0.0200(17) -0.0020(14) 0.0032(13) -0.0046(13) C9 0.0144(15) 0.0148(17) 0.0232(18) -0.0039(14) 0.0018(13) -0.0043(13) C10 0.0168(16) 0.0160(18) 0.0229(18) -0.0024(14) 0.0011(14) -0.0066(14) C11 0.0180(16) 0.0168(18) 0.0224(18) -0.0042(14) 0.0040(14) -0.0027(13) C12 0.0183(16) 0.0153(17) 0.0218(18) 0.0001(14) 0.0025(14) -0.0056(13) C13 0.0275(18) 0.0173(18) 0.0235(18) 0.0010(15) 0.0104(15) -0.0027(15) C14 0.0273(18) 0.033(2) 0.031(2) 0.0073(18) 0.0022(16) -0.0045(17) C15 0.0305(19) 0.037(2) 0.030(2) 0.0094(18) 0.0022(16) 0.0019(18) C16 0.0276(18) 0.022(2) 0.0233(19) -0.0009(15) 0.0047(15) -0.0041(15) C17 0.040(2) 0.031(2) 0.028(2) 0.0031(17) 0.0104(17) 0.0039(18) C18 0.036(2) 0.040(2) 0.029(2) -0.0010(18) 0.0042(17) -0.0070(19) C19 0.0193(16) 0.0119(17) 0.0291(19) -0.0005(15) 0.0071(14) -0.0030(13) C20 0.0235(17) 0.0212(19) 0.0257(19) -0.0010(16) 0.0042(15) -0.0038(15) C21 0.0283(19) 0.021(2) 0.033(2) -0.0070(16) 0.0117(16) -0.0027(16) C22 0.0251(18) 0.019(2) 0.041(2) -0.0053(17) 0.0076(17) 0.0008(15) C23 0.0226(18) 0.022(2) 0.034(2) 0.0018(17) 0.0033(16) -0.0009(15) C24 0.0235(17) 0.0190(18) 0.0224(18) -0.0033(15) 0.0076(14) -0.0053(14) C25 0.0232(17) 0.0104(17) 0.0207(17) -0.0028(14) 0.0030(14) -0.0014(14) C26 0.0232(17) 0.0134(18) 0.0243(18) -0.0040(14) 0.0058(14) -0.0031(14) C27 0.0263(18) 0.0158(18) 0.0228(18) -0.0025(15) 0.0010(15) 0.0001(14) C28 0.039(2) 0.0160(19) 0.0223(18) 0.0043(15) 0.0058(16) 0.0003(16) C29 0.0272(18) 0.027(2) 0.029(2) 0.0008(16) 0.0120(15) -0.0034(16) C30 0.0225(17) 0.0216(19) 0.0256(19) -0.0004(15) 0.0039(14) -0.0008(15) C31 0.0238(17) 0.0144(18) 0.0229(18) 0.0011(15) 0.0048(14) -0.0013(14) C32 0.0218(17) 0.0156(18) 0.0241(18) 0.0020(14) 0.0049(14) -0.0019(14) C33 0.0261(18) 0.0160(18) 0.0294(19) 0.0030(15) 0.0044(15) -0.0004(15) C34 0.0221(17) 0.0228(19) 0.0281(19) 0.0052(16) 0.0078(15) 0.0036(15) C35 0.030(2) 0.042(3) 0.044(2) -0.014(2) 0.0038(18) 0.0121(19) C36 0.047(2) 0.040(3) 0.043(2) -0.002(2) 0.013(2) 0.019(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ni1 N2 1.937(3) . ? Ni1 N1 1.961(3) . ? Ni1 Cl1 2.1417(9) . ? N1 C1 1.328(4) . ? N1 C5 1.374(4) . ? N2 C12 1.349(4) . ? N2 C9 1.368(4) . ? C1 C2 1.388(4) . ? C1 C13 1.504(4) . ? C2 C3 1.389(4) . ? C3 C4 1.421(5) . ? C3 C19 1.480(4) . ? C4 C5 1.406(4) . ? C4 C6 1.436(4) . ? C5 C9 1.425(5) . ? C6 C7 1.348(5) . ? C7 C8 1.441(4) . ? C8 C9 1.406(4) . ? C8 C10 1.427(5) . ? C10 C11 1.388(4) . ? C10 C25 1.476(4) . ? C11 C12 1.396(5) . ? C12 C31 1.502(4) . ? C13 C14 1.539(4) . ? C14 C15 1.511(5) . ? C15 C16 1.508(5) . ? C16 C17 1.518(5) . ? C17 C18 1.515(5) . ? C19 C20 1.395(5) . ? C19 C24 1.402(4) . ? C20 C21 1.381(5) . ? C21 C22 1.374(5) . ? C22 C23 1.380(5) . ? C23 C24 1.386(5) . ? C25 C30 1.396(5) . ? C25 C26 1.404(4) . ? C26 C27 1.373(4) . ? C27 C28 1.386(5) . ? C28 C29 1.390(5) . ? C29 C30 1.379(5) . ? C31 C32 1.520(5) . ? C32 C33 1.517(4) . ? C33 C34 1.522(5) . ? C34 C35 1.518(5) . ? C35 C36 1.519(5) . ? 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 N2 Ni1 N1 83.51(11) . . ? N2 Ni1 Cl1 142.61(9) . . ? N1 Ni1 Cl1 133.80(8) . . ? C1 N1 C5 118.2(3) . . ? C1 N1 Ni1 129.3(2) . . ? C5 N1 Ni1 112.5(2) . . ? C12 N2 C9 118.4(3) . . ? C12 N2 Ni1 128.1(2) . . ? C9 N2 Ni1 113.4(2) . . ? N1 C1 C2 121.3(3) . . ? N1 C1 C13 117.4(3) . . ? C2 C1 C13 121.2(3) . . ? C1 C2 C3 122.5(3) . . ? C2 C3 C4 116.9(3) . . ? C2 C3 C19 118.9(3) . . ? C4 C3 C19 124.3(3) . . ? C5 C4 C3 117.5(3) . . ? C5 C4 C6 116.5(3) . . ? C3 C4 C6 125.9(3) . . ? N1 C5 C4 123.6(3) . . ? N1 C5 C9 115.2(3) . . ? C4 C5 C9 121.2(3) . . ? C7 C6 C4 122.2(3) . . ? C6 C7 C8 122.1(3) . . ? C9 C8 C10 117.8(3) . . ? C9 C8 C7 116.4(3) . . ? C10 C8 C7 125.6(3) . . ? N2 C9 C8 123.5(3) . . ? N2 C9 C5 115.4(3) . . ? C8 C9 C5 121.1(3) . . ? C11 C10 C8 117.0(3) . . ? C11 C10 C25 120.1(3) . . ? C8 C10 C25 122.8(3) . . ? C10 C11 C12 122.3(3) . . ? N2 C12 C11 120.8(3) . . ? N2 C12 C31 114.9(3) . . ? C11 C12 C31 124.3(3) . . ? C1 C13 C14 109.7(3) . . ? C15 C14 C13 114.0(3) . . ? C16 C15 C14 116.0(3) . . ? C15 C16 C17 113.7(3) . . ? C18 C17 C16 113.5(3) . . ? C20 C19 C24 117.9(3) . . ? C20 C19 C3 119.9(3) . . ? C24 C19 C3 122.2(3) . . ? C21 C20 C19 121.3(3) . . ? C22 C21 C20 120.1(3) . . ? C21 C22 C23 119.9(3) . . ? C22 C23 C24 120.6(3) . . ? C23 C24 C19 120.3(3) . . ? C30 C25 C26 118.0(3) . . ? C30 C25 C10 121.3(3) . . ? C26 C25 C10 120.7(3) . . ? C27 C26 C25 120.9(3) . . ? C26 C27 C28 120.6(3) . . ? C27 C28 C29 119.3(3) . . ? C30 C29 C28 120.3(3) . . ? C29 C30 C25 120.9(3) . . ? C12 C31 C32 118.1(3) . . ? C33 C32 C31 111.3(3) . . ? C32 C33 C34 115.4(3) . . ? C35 C34 C33 114.4(3) . . ? C34 C35 C36 112.2(3) . . ? 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 C5 N1 C1 C2 2.6(4) . . . . ? Ni1 N1 C1 C2 -179.7(2) . . . . ? C5 N1 C1 C13 -173.3(3) . . . . ? Ni1 N1 C1 C13 4.4(4) . . . . ? N1 C1 C2 C3 -3.5(5) . . . . ? C13 C1 C2 C3 172.3(3) . . . . ? C1 C2 C3 C4 0.5(4) . . . . ? C1 C2 C3 C19 -177.9(3) . . . . ? C2 C3 C4 C5 2.9(4) . . . . ? C19 C3 C4 C5 -178.8(3) . . . . ? C2 C3 C4 C6 -174.4(3) . . . . ? C19 C3 C4 C6 3.9(5) . . . . ? C1 N1 C5 C4 1.1(4) . . . . ? Ni1 N1 C5 C4 -177.0(2) . . . . ? C1 N1 C5 C9 178.2(3) . . . . ? Ni1 N1 C5 C9 0.1(3) . . . . ? C3 C4 C5 N1 -3.9(4) . . . . ? C6 C4 C5 N1 173.7(3) . . . . ? C3 C4 C5 C9 179.2(3) . . . . ? C6 C4 C5 C9 -3.2(4) . . . . ? C5 C4 C6 C7 4.4(4) . . . . ? C3 C4 C6 C7 -178.3(3) . . . . ? C4 C6 C7 C8 -0.5(5) . . . . ? C6 C7 C8 C9 -4.6(4) . . . . ? C6 C7 C8 C10 179.9(3) . . . . ? C12 N2 C9 C8 1.6(4) . . . . ? Ni1 N2 C9 C8 178.6(2) . . . . ? C12 N2 C9 C5 -178.1(3) . . . . ? Ni1 N2 C9 C5 -1.1(3) . . . . ? C10 C8 C9 N2 1.9(4) . . . . ? C7 C8 C9 N2 -174.0(3) . . . . ? C10 C8 C9 C5 -178.4(3) . . . . ? C7 C8 C9 C5 5.7(4) . . . . ? N1 C5 C9 N2 0.7(4) . . . . ? C4 C5 C9 N2 177.9(3) . . . . ? N1 C5 C9 C8 -179.0(3) . . . . ? C4 C5 C9 C8 -1.8(4) . . . . ? C9 C8 C10 C11 -4.0(4) . . . . ? C7 C8 C10 C11 171.4(3) . . . . ? C9 C8 C10 C25 174.3(3) . . . . ? C7 C8 C10 C25 -10.2(5) . . . . ? C8 C10 C11 C12 3.0(4) . . . . ? C25 C10 C11 C12 -175.4(3) . . . . ? C9 N2 C12 C11 -2.8(4) . . . . ? Ni1 N2 C12 C11 -179.3(2) . . . . ? C9 N2 C12 C31 178.9(3) . . . . ? Ni1 N2 C12 C31 2.5(4) . . . . ? C10 C11 C12 N2 0.5(5) . . . . ? C10 C11 C12 C31 178.6(3) . . . . ? N1 C1 C13 C14 90.4(4) . . . . ? C2 C1 C13 C14 -85.6(4) . . . . ? C1 C13 C14 C15 -172.8(3) . . . . ? C13 C14 C15 C16 -63.1(4) . . . . ? C14 C15 C16 C17 179.1(3) . . . . ? C15 C16 C17 C18 -177.3(3) . . . . ? C2 C3 C19 C20 39.1(4) . . . . ? C4 C3 C19 C20 -139.2(3) . . . . ? C2 C3 C19 C24 -138.2(3) . . . . ? C4 C3 C19 C24 43.5(5) . . . . ? C24 C19 C20 C21 0.7(5) . . . . ? C3 C19 C20 C21 -176.7(3) . . . . ? C19 C20 C21 C22 -1.3(5) . . . . ? C20 C21 C22 C23 0.8(5) . . . . ? C21 C22 C23 C24 0.3(5) . . . . ? C22 C23 C24 C19 -0.8(5) . . . . ? C20 C19 C24 C23 0.3(5) . . . . ? C3 C19 C24 C23 177.7(3) . . . . ? C11 C10 C25 C30 -42.3(4) . . . . ? C8 C10 C25 C30 139.4(3) . . . . ? C11 C10 C25 C26 136.7(3) . . . . ? C8 C10 C25 C26 -41.6(4) . . . . ? C30 C25 C26 C27 -0.8(5) . . . . ? C10 C25 C26 C27 -179.8(3) . . . . ? C25 C26 C27 C28 0.3(5) . . . . ? C26 C27 C28 C29 0.1(5) . . . . ? C27 C28 C29 C30 0.1(5) . . . . ? C28 C29 C30 C25 -0.6(5) . . . . ? C26 C25 C30 C29 1.0(5) . . . . ? C10 C25 C30 C29 179.9(3) . . . . ? N2 C12 C31 C32 -179.3(3) . . . . ? C11 C12 C31 C32 2.5(5) . . . . ? C12 C31 C32 C33 -177.9(3) . . . . ? C31 C32 C33 C34 179.6(3) . . . . ? C32 C33 C34 C35 -68.7(4) . . . . ? C33 C34 C35 C36 -175.0(3) . . . . ? _refine_diff_density_max 0.845 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.082 _shelx_res_file ; TITL mo_RJS926_0m in P2(1)/c mo_RJS926_0m.res created by SHELXL-2018/3 at 11:11:11 on 03-Dec-2019 CELL 0.71073 9.88910 21.52450 14.61960 90.0000 103.0286 90.0000 ZERR 4.00 0.00160 0.00340 0.00220 0.0000 0.0049 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N CL NI UNIT 144 160 8 4 4 TEMP -173.160 SIZE 0.05 0.05 0.20 L.S. 20 ACTA CONF BOND LIST 4 FMAP 2 PLAN 20 WGHT 0.055600 0.988800 FVAR 0.32785 NI1 5 0.753494 0.463705 0.586219 11.00000 0.02258 0.01229 = 0.02308 0.00184 0.00419 -0.00090 CL1 4 0.840151 0.387073 0.673393 11.00000 0.03179 0.01771 = 0.02843 0.00647 -0.00025 -0.00178 N1 3 0.632936 0.533391 0.601794 11.00000 0.01932 0.01497 = 0.01940 0.00097 0.00288 -0.00422 N2 3 0.753200 0.503613 0.467390 11.00000 0.01757 0.01287 = 0.02154 -0.00028 0.00264 -0.00341 C1 1 0.576648 0.546874 0.673730 11.00000 0.01871 0.01676 = 0.02334 -0.00136 0.00282 -0.00761 C2 1 0.492417 0.598626 0.672177 11.00000 0.02223 0.01777 = 0.01990 -0.00173 0.00758 -0.00247 AFIX 43 H2 2 0.449933 0.605417 0.723480 11.00000 -1.20000 AFIX 0 C3 1 0.467908 0.640843 0.598467 11.00000 0.01827 0.01410 = 0.01925 -0.00187 0.00308 -0.00396 C4 1 0.532597 0.628582 0.522865 11.00000 0.01714 0.01497 = 0.02181 0.00000 0.00097 -0.00506 C5 1 0.610241 0.573540 0.526852 11.00000 0.01742 0.01336 = 0.01947 -0.00277 0.00165 -0.00530 C6 1 0.530827 0.668638 0.444032 11.00000 0.01915 0.01123 = 0.02424 -0.00129 0.00179 -0.00004 AFIX 43 H6 2 0.484958 0.707600 0.441301 11.00000 -1.20000 AFIX 0 C7 1 0.592050 0.652826 0.373772 11.00000 0.01981 0.01446 = 0.02243 0.00150 0.00328 -0.00212 AFIX 43 H7 2 0.587296 0.680856 0.322951 11.00000 -1.20000 AFIX 0 C8 1 0.664453 0.594779 0.373295 11.00000 0.01727 0.01237 = 0.01998 -0.00205 0.00318 -0.00462 C9 1 0.677124 0.557252 0.453460 11.00000 0.01439 0.01477 = 0.02321 -0.00392 0.00177 -0.00431 C10 1 0.731549 0.574541 0.301807 11.00000 0.01681 0.01601 = 0.02286 -0.00235 0.00112 -0.00658 C11 1 0.811857 0.521158 0.319835 11.00000 0.01798 0.01676 = 0.02237 -0.00423 0.00399 -0.00267 AFIX 43 H11 2 0.861335 0.507733 0.274762 11.00000 -1.20000 AFIX 0 C12 1 0.822506 0.486488 0.401862 11.00000 0.01831 0.01527 = 0.02182 0.00006 0.00246 -0.00558 C13 1 0.615588 0.506413 0.759505 11.00000 0.02746 0.01726 = 0.02352 0.00098 0.01038 -0.00274 AFIX 23 H13A 2 0.635954 0.463803 0.740936 11.00000 -1.20000 H13B 2 0.537138 0.504177 0.791153 11.00000 -1.20000 AFIX 0 C14 1 0.744082 0.533450 0.827320 11.00000 0.02730 0.03265 = 0.03088 0.00731 0.00219 -0.00447 AFIX 23 H14A 2 0.817134 0.541061 0.792175 11.00000 -1.20000 H14B 2 0.718959 0.574021 0.850759 11.00000 -1.20000 AFIX 0 C15 1 0.802788 0.492166 0.910403 11.00000 0.03055 0.03671 = 0.02952 0.00939 0.00216 0.00190 AFIX 23 H15A 2 0.828196 0.451812 0.886436 11.00000 -1.20000 H15B 2 0.889307 0.511403 0.946675 11.00000 -1.20000 AFIX 0 C16 1 0.708843 0.479748 0.976548 11.00000 0.02765 0.02202 = 0.02325 -0.00088 0.00474 -0.00408 AFIX 23 H16A 2 0.621686 0.460784 0.940739 11.00000 -1.20000 H16B 2 0.684762 0.519818 1.002087 11.00000 -1.20000 AFIX 0 C17 1 0.772417 0.437251 1.057703 11.00000 0.04037 0.03053 = 0.02822 0.00311 0.01045 0.00393 AFIX 23 H17A 2 0.800576 0.397911 1.032221 11.00000 -1.20000 H17B 2 0.857147 0.457135 1.095335 11.00000 -1.20000 AFIX 0 C18 1 0.675245 0.422506 1.121440 11.00000 0.03617 0.03995 = 0.02853 -0.00101 0.00423 -0.00697 AFIX 137 H18A 2 0.718924 0.391955 1.168618 11.00000 -1.50000 H18B 2 0.588336 0.405455 1.084042 11.00000 -1.50000 H18C 2 0.655629 0.460571 1.152880 11.00000 -1.50000 AFIX 0 C19 1 0.380626 0.695945 0.604170 11.00000 0.01930 0.01188 = 0.02907 -0.00054 0.00705 -0.00300 C20 1 0.392484 0.726711 0.689635 11.00000 0.02348 0.02118 = 0.02567 -0.00101 0.00418 -0.00378 AFIX 43 H20 2 0.460204 0.713278 0.742854 11.00000 -1.20000 AFIX 0 C21 1 0.307701 0.776299 0.698350 11.00000 0.02826 0.02090 = 0.03273 -0.00704 0.01173 -0.00267 AFIX 43 H21 2 0.316183 0.796059 0.757479 11.00000 -1.20000 AFIX 0 C22 1 0.211079 0.797116 0.621641 11.00000 0.02509 0.01918 = 0.04084 -0.00535 0.00758 0.00076 AFIX 43 H22 2 0.153574 0.831562 0.627514 11.00000 -1.20000 AFIX 0 C23 1 0.197746 0.767883 0.536060 11.00000 0.02257 0.02237 = 0.03398 0.00181 0.00329 -0.00087 AFIX 43 H23 2 0.131146 0.782465 0.483064 11.00000 -1.20000 AFIX 0 C24 1 0.280700 0.717428 0.526766 11.00000 0.02355 0.01900 = 0.02238 -0.00331 0.00756 -0.00528 AFIX 43 H24 2 0.269820 0.697314 0.467712 11.00000 -1.20000 AFIX 0 C25 1 0.715470 0.606847 0.210930 11.00000 0.02316 0.01038 = 0.02075 -0.00284 0.00298 -0.00139 C26 1 0.585287 0.629035 0.162890 11.00000 0.02318 0.01342 = 0.02434 -0.00397 0.00581 -0.00308 AFIX 43 H26 2 0.506807 0.623276 0.189338 11.00000 -1.20000 AFIX 0 C27 1 0.569843 0.658943 0.078206 11.00000 0.02635 0.01579 = 0.02276 -0.00246 0.00100 0.00011 AFIX 43 H27 2 0.481019 0.673810 0.046857 11.00000 -1.20000 AFIX 0 C28 1 0.682708 0.667628 0.038077 11.00000 0.03858 0.01602 = 0.02225 0.00434 0.00585 0.00027 AFIX 43 H28 2 0.671696 0.688396 -0.020479 11.00000 -1.20000 AFIX 0 C29 1 0.812225 0.645624 0.084422 11.00000 0.02719 0.02664 = 0.02924 0.00085 0.01198 -0.00338 AFIX 43 H29 2 0.890158 0.651419 0.057423 11.00000 -1.20000 AFIX 0 C30 1 0.828175 0.615425 0.169396 11.00000 0.02254 0.02161 = 0.02562 -0.00039 0.00390 -0.00079 AFIX 43 H30 2 0.917042 0.600253 0.200087 11.00000 -1.20000 AFIX 0 C31 1 0.905415 0.427718 0.423515 11.00000 0.02382 0.01443 = 0.02286 0.00115 0.00482 -0.00127 AFIX 23 H31A 2 0.840758 0.394009 0.431178 11.00000 -1.20000 H31B 2 0.971162 0.433263 0.484938 11.00000 -1.20000 AFIX 0 C32 1 0.987871 0.405670 0.353611 11.00000 0.02183 0.01562 = 0.02409 0.00203 0.00493 -0.00191 AFIX 23 H32A 2 0.924491 0.400245 0.291247 11.00000 -1.20000 H32B 2 1.057480 0.437572 0.347639 11.00000 -1.20000 AFIX 0 C33 1 1.060981 0.344715 0.384406 11.00000 0.02606 0.01595 = 0.02937 0.00301 0.00440 -0.00041 AFIX 23 H33A 2 0.990331 0.313585 0.391439 11.00000 -1.20000 H33B 2 1.123305 0.350786 0.447002 11.00000 -1.20000 AFIX 0 C34 1 1.145905 0.318340 0.318642 11.00000 0.02215 0.02275 = 0.02814 0.00523 0.00784 0.00364 AFIX 23 H34A 2 1.210761 0.350790 0.306709 11.00000 -1.20000 H34B 2 1.202272 0.283273 0.350478 11.00000 -1.20000 AFIX 0 C35 1 1.060174 0.295705 0.225043 11.00000 0.02997 0.04248 = 0.04449 -0.01446 0.00383 0.01214 AFIX 23 H35A 2 1.010470 0.331385 0.190020 11.00000 -1.20000 H35B 2 0.989856 0.265714 0.236422 11.00000 -1.20000 AFIX 0 C36 1 1.149008 0.264778 0.165782 11.00000 0.04713 0.03999 = 0.04339 -0.00179 0.01295 0.01869 AFIX 137 H36A 2 1.090345 0.252539 0.105124 11.00000 -1.50000 H36B 2 1.193802 0.227858 0.198448 11.00000 -1.50000 H36C 2 1.220174 0.293987 0.155553 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_RJS926_0m in P2(1)/c REM wR2 = 0.1306, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0526 for 4086 Fo > 4sig(Fo) and 0.0935 for all 6057 data REM 363 parameters refined using 0 restraints END WGHT 0.0556 0.9889 REM Highest difference peak 0.845, deepest hole -0.554, 1-sigma level 0.082 Q1 1 0.7986 0.4628 0.5220 11.00000 0.05 0.85 Q2 1 0.7068 0.4641 0.6493 11.00000 0.05 0.67 Q3 1 0.7148 0.4798 0.5179 11.00000 0.05 0.57 Q4 1 0.8067 0.3885 0.7394 11.00000 0.05 0.49 Q5 1 0.8493 0.4672 0.5753 11.00000 0.05 0.42 Q6 1 0.7162 0.5858 0.3424 11.00000 0.05 0.39 Q7 1 0.6112 0.6696 0.4363 11.00000 0.05 0.34 Q8 1 0.6919 0.4194 1.2026 11.00000 0.05 0.33 Q9 1 0.6591 0.6062 0.1818 11.00000 0.05 0.33 Q10 1 0.8086 0.3912 0.5999 11.00000 0.05 0.32 Q11 1 0.7602 0.6071 0.1871 11.00000 0.05 0.32 Q12 1 0.7241 0.5874 0.2394 11.00000 0.05 0.32 Q13 1 1.1049 0.3152 0.2620 11.00000 0.05 0.32 Q14 1 0.7982 0.5003 0.4459 11.00000 0.05 0.31 Q15 1 0.6140 0.5626 0.4778 11.00000 0.05 0.31 Q16 1 0.8089 0.6125 0.1202 11.00000 0.05 0.30 Q17 1 1.0979 0.2800 0.2004 11.00000 0.05 0.30 Q18 1 0.7334 0.3872 0.6488 11.00000 0.05 0.29 Q19 1 0.5803 0.6052 0.3340 11.00000 0.05 0.28 Q20 1 0.7837 0.5176 0.8840 11.00000 0.05 0.28 ; _shelx_res_checksum 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167.196 17.1220 2 5 9 0 193.670 15.1994 2 6 -9 0 67.2430 10.4104 3 -6 -9 0 54.6166 12.0170 3 -6 -9 0 49.1097 7.63884 2 -6 -9 0 58.5365 9.40661 1 -6 9 0 51.2168 11.6803 2 -7 -9 0 70.4708 9.76897 2 7 -9 0 69.0773 12.6504 3 -7 -9 0 79.5379 12.0182 1 -7 9 0 56.7490 13.4613 2 -8 -9 0 -7.9813 7.23685 2 -8 -9 0 6.97146 10.1134 1 8 -9 0 -10.748 9.30826 3 -8 9 0 5.85862 12.8332 1 -8 9 0 19.3234 12.2222 2 -9 -9 0 106.942 13.4702 2 -9 -9 0 132.514 16.3875 1 9 -9 0 128.945 16.5117 3 -9 9 0 120.328 18.9845 2 -9 9 0 129.593 19.2923 1 -10 -9 0 7.22574 9.91582 2 -10 -9 0 -4.7647 12.9673 1 -10 9 0 7.77942 16.7737 1 -10 9 0 -17.824 13.8768 2 -11 -9 0 47.8620 15.2431 1 -11 9 0 88.0025 21.3202 1 -11 9 0 56.9535 17.1776 2 0 -10 0 16.7228 5.07914 1 0 10 0 0.58011 4.32296 1 -1 -10 0 220.900 15.7797 1 1 -10 0 226.770 17.1142 3 1 10 0 215.366 16.0161 1 -1 10 0 216.161 15.6868 1 -2 -10 0 -0.5144 4.90003 1 2 -10 0 8.37619 6.67269 3 2 10 0 1.37791 4.48546 1 2 10 0 1.79493 3.81140 2 -2 10 0 3.76723 3.98963 1 3 -10 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12.1760 2 0 1 -16 -6.2115 11.5960 2 0 1 -16 5.21214 10.4727 1 -1 -1 -16 12.0626 12.8474 2 -1 -1 -16 19.0767 11.7570 1 -1 1 -16 7.67324 12.1851 2 -1 1 -16 7.73372 11.0479 1 -2 -1 -16 16.0693 13.8011 2 -2 -1 -16 -8.0574 12.2279 1 -2 1 -16 -4.2954 13.5970 1 -2 1 -16 8.08654 13.8651 2 -3 -1 -16 -12.339 15.0772 2 -3 -1 -16 -21.007 13.2883 1 -3 1 -16 8.71366 15.7185 2 2 2 -16 50.4130 11.1918 2 1 -2 -16 10.7262 12.1108 2 1 -2 -16 18.8586 13.0025 1 1 2 -16 7.80679 10.2847 2 0 -2 -16 50.3784 14.1183 2 0 -2 -16 89.3803 15.2770 1 0 2 -16 51.4175 12.7284 2 -1 -2 -16 50.9234 14.1176 1 -1 -2 -16 31.1699 14.1672 2 -1 2 -16 54.0763 13.7452 2 -2 -2 -16 25.5475 14.7815 2 -2 -2 -16 25.7018 13.9022 1 -2 2 -16 23.2135 14.4853 2 -3 -2 -16 54.7568 16.1588 1 -3 -2 -16 40.9595 16.4612 2 -3 2 -16 29.2771 16.0317 2 2 3 -16 0.90095 9.59924 2 1 -3 -16 72.0823 14.9805 1 1 -3 -16 47.3546 13.8954 2 1 3 -16 62.8356 12.1416 2 0 -3 -16 3.87422 12.4585 1 0 -3 -16 -18.890 12.1098 2 0 3 -16 3.46145 11.1268 2 -1 -3 -16 2.20890 13.2460 2 -1 -3 -16 -13.026 12.5540 1 -1 -3 -16 36.2653 8.78749 3 -1 3 -16 19.3450 12.8581 2 -2 -3 -16 -23.984 13.6434 2 -2 -3 -16 -16.026 13.7359 1 -2 3 -16 30.7523 14.9897 2 -3 -3 -16 9.69785 15.0004 1 -3 -3 -16 18.5380 16.5197 2 -3 3 -16 10.6639 15.2052 2 2 4 -16 -1.9127 8.87421 2 1 -4 -16 157.641 19.4142 1 1 4 -16 136.754 15.9296 2 0 -4 -16 40.3374 14.8273 1 0 -4 -16 35.4993 14.3031 2 0 4 -16 48.5205 12.1733 2 -1 -4 -16 38.0928 15.0273 1 -1 -4 -16 21.9112 13.9455 2 -1 4 -16 29.0046 14.0134 2 -2 -4 -16 253.961 27.9157 1 -2 -4 -16 328.050 31.4447 2 -2 4 -16 324.326 30.5588 2 -3 -4 -16 1.44094 16.1628 2 -3 -4 -16 5.85754 15.1535 1 -3 4 -16 15.0187 15.4675 2 7 -5 -16 4.04126 7.66746 3 2 5 -16 50.7788 12.9342 2 1 -5 -16 92.5222 17.1757 1 1 5 -16 74.0706 12.3990 2 0 -5 -16 15.3541 14.1651 1 0 -5 -16 -16.086 12.9635 2 0 5 -16 33.0017 11.8394 2 -1 -5 -16 17.8383 14.3664 1 -1 -5 -16 4.46844 14.6741 2 -1 5 -16 12.4557 13.2693 2 -2 -5 -16 -0.5331 14.4837 1 -2 -5 -16 -1.8421 15.5985 2 -2 5 -16 16.0137 14.5806 2 -3 -5 -16 257.677 27.3074 2 -3 5 -16 241.718 26.5652 2 7 -6 -16 9.94436 7.79935 3 6 -6 -16 1.84045 6.66142 3 1 -6 -16 10.8593 14.4058 1 1 6 -16 14.4090 9.79752 2 0 -6 -16 6.91014 14.1250 1 0 -6 -16 9.85575 13.8830 2 0 6 -16 9.63417 11.1878 2 -1 -6 -16 9.39455 15.6825 2 -1 -6 -16 35.4912 14.8327 1 -1 6 -16 54.3826 14.0461 2 -2 -6 -16 57.3395 16.9268 2 -2 -6 -16 27.7630 15.7432 1 -2 6 -16 79.4540 15.8847 2 7 -7 -16 55.5366 9.23923 3 6 -7 -16 12.5478 6.86936 3 1 -7 -16 25.7937 15.6247 1 1 7 -16 26.8101 11.0575 2 0 -7 -16 117.734 18.7283 1 0 7 -16 127.273 16.5758 2 -1 -7 -16 190.980 21.0895 1 -1 -7 -16 149.416 21.1226 2 -1 7 -16 139.488 18.9560 2 -2 -7 -16 17.2330 17.3082 2 -2 -7 -16 30.2289 15.4578 1 -2 7 -16 50.2899 14.8809 2 7 -8 -16 -3.7196 7.41539 3 6 -8 -16 2.64264 6.63031 3 1 -8 -16 9.70426 14.6883 1 0 -8 -16 42.0534 15.7271 1 0 8 -16 51.9590 12.5966 2 -1 -8 -16 -10.319 15.5965 2 -1 -8 -16 13.3945 14.2932 1 -1 8 -16 19.0563 12.6877 2 -2 -8 -16 -4.4561 15.0228 1 -2 -8 -16 13.7549 16.7629 2 -2 8 -16 3.72509 13.8724 2 6 -9 -16 62.3586 8.71580 3 1 -9 -16 50.0565 16.8354 1 0 -9 -16 -4.1209 14.5721 1 0 9 -16 15.7968 12.5284 2 -1 -9 -16 86.6061 17.7687 1 -1 9 -16 105.717 16.2206 2 6 -10 -16 3.51316 7.00540 3 5 -10 -16 12.7927 6.40260 3 1 -10 -16 45.5808 16.3526 1 0 -10 -16 36.2646 15.6775 1 -1 -10 -16 80.8589 17.5411 1 -1 10 -16 77.6578 15.1550 2 5 -11 -16 25.2496 7.10612 3 1 -11 -16 114.248 19.7086 1 0 -11 -16 -11.803 14.6964 1 4 -12 -16 105.002 10.6475 3 3 -12 -16 78.4646 9.48695 3 1 -12 -16 16.1280 8.46094 3 1 -12 -16 -2.2031 15.8004 1 3 -13 -16 15.3158 8.07675 3 2 -13 -16 36.7022 9.84417 3 1 0 -17 -13.130 11.5199 2 0 0 -17 5.19228 12.2801 2 -1 0 -17 -15.483 12.7641 2 -2 0 -17 -10.300 14.3021 2 2 1 -17 89.8493 14.3227 2 1 -1 -17 -6.3611 12.0694 2 1 1 -17 -9.5833 10.9030 2 0 -1 -17 43.2023 13.8791 2 0 -1 -17 19.5940 13.1683 1 0 1 -17 50.1805 13.8844 2 -1 -1 -17 10.6666 13.6119 2 -1 -1 -17 6.25394 12.8238 1 -1 1 -17 -1.0276 13.0406 2 2 2 -17 13.6168 10.6256 2 1 -2 -17 35.0415 13.8133 2 1 2 -17 43.7505 12.4488 2 0 -2 -17 0.46708 12.8835 1 0 -2 -17 3.33423 13.6380 2 0 2 -17 15.7366 12.6051 2 -1 -2 -17 -9.5805 13.5783 2 -1 -2 -17 7.55270 13.1536 1 -1 2 -17 27.3944 13.5828 2 2 3 -17 12.1115 13.4037 2 1 -3 -17 16.3277 13.2551 2 1 3 -17 13.8270 11.0081 2 0 -3 -17 171.244 19.9417 2 0 -3 -17 155.984 20.6254 1 0 3 -17 159.499 18.3902 2 -1 -3 -17 -4.7004 14.1194 2 -1 -3 -17 -13.952 13.6495 1 -1 3 -17 -2.0188 12.7589 2 1 4 -17 24.4161 10.9786 2 0 -4 -17 1.97351 14.2204 1 0 -4 -17 -22.045 13.5705 2 0 4 -17 11.1326 11.7296 2 -1 -4 -17 0.33678 14.4527 1 -1 -4 -17 -3.9974 14.4663 2 -1 4 -17 16.1572 13.3264 2 1 -5 -17 9.27416 15.8457 1 1 5 -17 22.2188 12.0000 2 0 -5 -17 4.75854 14.7475 2 0 -5 -17 25.7590 15.3928 1 0 5 -17 32.0870 12.4137 2 -1 -5 -17 5.07087 15.2532 1 -1 -5 -17 -26.769 14.8348 2 -1 5 -17 -6.6864 13.1763 2 1 -6 -17 101.860 19.6242 1 0 -6 -17 34.8882 16.5124 1 0 6 -17 27.9171 12.3616 2 -1 -6 -17 86.9905 19.1282 2 -1 6 -17 111.357 18.0505 2 1 -7 -17 3.42696 16.6028 1 0 -7 -17 27.2080 16.1625 1 0 7 -17 41.1941 14.9975 2 1 -8 -17 136.319 21.2998 1 0 -8 -17 35.4617 16.9146 1 1 -9 -17 -3.9583 16.6747 1 1 0 -18 -7.8373 12.7031 2 1 -1 -18 -33.336 12.1339 2 1 1 -18 15.0324 12.5201 2 1 -2 -18 -14.061 13.4432 2 1 2 -18 -15.049 11.1697 2 1 3 -18 0.20630 18.9121 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4986 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71072 9.912 21.558 14.655 90.040 102.790 89.799 ) ; _shelx_hkl_checksum 39547