data_mo_zt_20151212_co_0m_sq _audit_creation_date 2018-01-31 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R. (2007). J. Appl. Cryst. 40, 609-613. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.5(C84 H48 Co6 N12 O26)' _chemical_formula_sum 'C42 H24 Co3 N6 O13' _chemical_formula_weight 997.46 _chemical_melting_point ? 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' 'Co' 'Co' 0.3494 0.9721 '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' _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. ; _space_group_crystal_system 'hexagonal' _space_group_IT_number 194 _space_group_name_H-M_alt 'P 63/m m c' _space_group_name_Hall '-P 6c 2c' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 16.929(4) _cell_length_b 16.929(4) _cell_length_c 15.306(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3799(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7568 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.517 _cell_measurement_theta_min 2.405 _shelx_estimated_absorpt_T_max 0.934 _shelx_estimated_absorpt_T_min 0.886 _exptl_absorpt_coefficient_mu 0.688 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'organge' _exptl_crystal_density_diffrn 0.872 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'block' _exptl_crystal_F_000 1006 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1061 _diffrn_reflns_av_unetI/netI 0.0341 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 29218 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 1.389 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omiga scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1108 _reflns_number_total 1291 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.27A (Bruker, 2012)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _refine_diff_density_max 0.427 _refine_diff_density_min -0.330 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 1291 _refine_ls_number_restraints 68 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0299 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.3775P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0799 _refine_ls_wR_factor_ref 0.0855 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints C6, C7, C8, C9, C11, C12, C13, O3, O4, N5, N10 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02 3. Uiso/Uaniso restraints and constraints C6 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C12 \\sim C13 \\sim O3 \\sim O4 \\sim N5 \\sim N10: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C13(H13) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 Co1 Co 0.47148(3) 0.73574(2) 0.7500 0.01418(17) Uani 1 4 d S T P . . O3 O 0.3333 0.6667 0.7500 0.0339(12) Uani 1 12 d S TU P . . O4 O 0.47941(9) 0.82745(10) 0.84602(10) 0.0417(4) Uani 1 1 d . U . . . N5 N 0.6197(2) 0.80983(10) 0.7500 0.0277(7) Uani 1 4 d S TU P . . C6 C 0.42784(9) 0.85568(17) 0.87035(17) 0.0261(6) Uani 1 2 d S TU P . . C7 C 0.46548(10) 0.93097(19) 0.93738(18) 0.0322(7) Uani 1 2 d S TU P . . C8 C 0.76134(19) 0.95043(19) 0.7500 0.0522(10) Uani 1 2 d S TU P . . H8 H 0.7915 1.0138 0.7500 0.063 Uiso 1 2 calc RS T P . . C9 C 0.8101(3) 0.90503(13) 0.7500 0.0385(10) Uani 1 4 d S TU P . . N10 N 0.95337(11) 0.9067(2) 0.7500 0.0466(11) Uani 1 4 d S TU P . . C11 C 0.9112(3) 0.95560(13) 0.7500 0.0415(11) Uani 1 4 d S TU P . . C12 C 0.55265(15) 0.96571(17) 0.96900(17) 0.0580(7) Uani 1 1 d . U . . . H12 H 0.5890 0.9428 0.9484 0.070 Uiso 1 1 calc R . . . . C13 C 0.66760(19) 0.90076(19) 0.7500 0.0456(9) Uani 1 2 d S TU P . . H13 H 0.6358 0.9324 0.7500 0.055 Uiso 1 2 calc RS T P . . 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 Co1 0.0118(3) 0.0124(2) 0.0182(3) 0.000 0.000 0.00591(13) O3 0.0103(12) 0.0103(12) 0.081(4) 0.000 0.000 0.0052(6) O4 0.0292(8) 0.0472(9) 0.0527(10) -0.0352(7) -0.0140(7) 0.0221(7) N5 0.0160(15) 0.0168(11) 0.050(2) 0.000 0.000 0.0080(8) C6 0.0254(10) 0.0231(14) 0.0291(13) -0.0115(11) -0.0058(6) 0.0115(7) C7 0.0284(10) 0.0326(15) 0.0370(15) -0.0211(13) -0.0105(6) 0.0163(8) C8 0.0189(15) 0.0157(14) 0.121(3) 0.000 0.000 0.0075(12) C9 0.0161(19) 0.0183(14) 0.080(3) 0.000 0.000 0.0081(10) N10 0.0151(12) 0.0196(18) 0.107(3) 0.000 0.000 0.0098(9) C11 0.017(2) 0.0175(14) 0.090(3) 0.000 0.000 0.0084(10) C12 0.0374(13) 0.0739(17) 0.0770(17) -0.0577(14) -0.0259(13) 0.0385(13) C13 0.0155(13) 0.0199(14) 0.104(3) 0.000 0.000 0.0106(12) _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 Co1 O3 2.0254(6) . ? Co1 O4 2.0928(13) 20_565 ? Co1 O4 2.0928(13) 12_566 ? Co1 O4 2.0929(13) 16_557 ? Co1 O4 2.0928(13) . ? Co1 N5 2.172(3) . ? O3 Co1 2.0255(6) 3_665 ? O3 Co1 2.0255(6) 14_567 ? O4 C6 1.2436(17) . ? N5 C13 1.334(3) . ? N5 C13 1.334(3) 20_565 ? C6 O4 1.2436(17) 19 ? C6 C7 1.507(3) . ? C7 C12 1.375(2) 19 ? C7 C12 1.375(2) . ? C8 C9 1.380(4) . ? C8 C13 1.375(4) . ? C9 C8 1.380(4) 20_565 ? C9 C11 1.483(5) . ? N10 C11 1.336(2) . ? N10 C11 1.336(2) 3_765 ? C11 N10 1.336(2) 14_677 ? C12 C12 1.383(4) 7_677 ? 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 O3 Co1 O4 93.18(4) . 12_566 ? O3 Co1 O4 93.18(4) . 16_557 ? O3 Co1 O4 93.18(4) . 20_565 ? O3 Co1 O4 93.18(4) . . ? O3 Co1 N5 180.0 . . ? O4 Co1 O4 90.43(10) 20_565 . ? O4 Co1 O4 173.64(8) 20_565 16_557 ? O4 Co1 O4 173.64(8) 12_566 . ? O4 Co1 O4 90.44(10) 12_566 16_557 ? O4 Co1 O4 89.21(10) . 16_557 ? O4 Co1 O4 89.21(10) 12_566 20_565 ? O4 Co1 N5 86.82(4) 12_566 . ? O4 Co1 N5 86.82(4) 20_565 . ? O4 Co1 N5 86.82(4) . . ? O4 Co1 N5 86.82(4) 16_557 . ? Co1 O3 Co1 120.0 3_665 . ? Co1 O3 Co1 120.0 3_665 14_567 ? Co1 O3 Co1 120.0 . 14_567 ? C6 O4 Co1 134.30(14) . . ? C13 N5 Co1 121.80(16) . . ? C13 N5 Co1 121.80(16) 20_565 . ? C13 N5 C13 116.4(3) . 20_565 ? O4 C6 O4 126.8(2) . 19 ? O4 C6 C7 116.59(12) . . ? O4 C6 C7 116.59(12) 19 . ? C12 C7 C6 120.73(12) . . ? C12 C7 C6 120.74(12) 19 . ? C12 C7 C12 118.5(2) 19 . ? C13 C8 C9 119.2(3) . . ? C8 C9 C8 117.7(4) 20_565 . ? C8 C9 C11 121.17(18) 20_565 . ? C8 C9 C11 121.16(18) . . ? C11 N10 C11 115.2(4) . 3_765 ? N10 C11 C9 117.58(19) . . ? N10 C11 C9 117.58(19) 14_677 . ? N10 C11 N10 124.8(4) . 14_677 ? C7 C12 C12 120.74(12) . 7_677 ? N5 C13 C8 123.8(3) . . ? _shelx_res_file ; mo_zt_20151212_co_0m_sq.res created by SHELXL-2014/7 TITL mo_zt_20151212_Co_0m in P63/mmc #194 REM reset to P63/mmc #194 CELL 0.71073 16.929 16.929 15.306 90 90 120 ZERR 2 0.004 0.004 0.004 0 0 0 LATT 1 SYMM -Y+X,+X,0.5+Z SYMM -Y,+X-Y,+Z SYMM -X,-Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y+X,-Y,-Z SYMM -X,-X+Y,-Z SYMM +Y,+X,-Z SYMM -Y,-X,0.5-Z SYMM +Y-X,+Y,0.5-Z SYMM +X,+X-Y,0.5-Z SFAC C H Co N O UNIT 84 48 6 12 26 DELU 0.02 0.02 $C $O $N SIMU 0.02 0.04 2 $C $O $N ISOR 0.01 0.02 O3 L.S. 50 0 27 PLAN -1 SIZE 0.18 0.12 0.1 BOND ABIN fmap 2 53 acta OMIT -3 50 OMIT 0 1 1 OMIT -1 3 1 OMIT 0 2 0 OMIT 0 1 2 OMIT -1 3 0 REM REM REM WGHT 0.046100 1.377500 FVAR 0.26089 CO1 3 0.471485 0.735742 0.750000 10.25000 0.01182 0.01235 = 0.01820 0.00000 0.00000 0.00591 O3 5 0.333333 0.666667 0.750000 10.08333 0.01034 0.01034 = 0.08109 0.00000 0.00000 0.00517 O4 5 0.479410 0.827451 0.846017 11.00000 0.02916 0.04715 = 0.05273 -0.03517 -0.01396 0.02206 N5 4 0.619652 0.809826 0.750000 10.25000 0.01600 0.01680 = 0.04996 0.00000 0.00000 0.00800 C6 1 0.427839 0.855677 0.870350 10.50000 0.02538 0.02308 = 0.02911 -0.01154 -0.00577 0.01154 C7 1 0.465484 0.930968 0.937380 10.50000 0.02842 0.03258 = 0.03705 -0.02108 -0.01054 0.01629 C8 1 0.761343 0.950431 0.750000 10.50000 0.01886 0.01575 = 0.12056 0.00000 0.00000 0.00755 AFIX 43 H8 2 0.791544 1.013841 0.750000 10.50000 -1.20000 AFIX 0 C9 1 0.810055 0.905028 0.750000 10.25000 0.01613 0.01826 = 0.08048 0.00000 0.00000 0.00806 N10 4 0.953371 0.906741 0.750000 10.25000 0.01507 0.01959 = 0.10664 0.00000 0.00000 0.00980 C11 1 0.911191 0.955595 0.750000 10.25000 0.01672 0.01750 = 0.09015 0.00000 0.00000 0.00836 C12 1 0.552649 0.965709 0.968997 11.00000 0.03735 0.07389 = 0.07696 -0.05767 -0.02586 0.03847 AFIX 43 H12 2 0.588960 0.942829 0.948450 11.00000 -1.20000 AFIX 0 C13 1 0.667603 0.900764 0.750000 10.50000 0.01553 0.01989 = 0.10357 0.00000 0.00000 0.01060 AFIX 43 H13 2 0.635805 0.932400 0.750000 10.50000 -1.20000 AFIX 0 HKLF 4 1 0 -1 0 0.5 0.5 0 0 0 1 REM mo_zt_20151212_Co_0m in P63/mmc #194 REM R1 = 0.0299 for 1108 Fo > 4sig(Fo) and 0.0386 for all 1291 data REM 65 parameters refined using 68 restraints END WGHT 0.0462 1.3730 REM Highest difference peak 0.427, deepest hole -0.330, 1-sigma level 0.046 Q1 1 0.4757 0.7378 0.6621 10.50000 0.05 0.43 ; _shelx_res_checksum 45155 _shelx_hkl_file ; -2 0 0 161.634 13.8560 3 4 0 0 31.4453 3.73665 1 -4 0 0 39.2095 3.33112 3 -4 0 0 25.3633 3.49685 2 6 0 0 1498.76 146.498 1 -6 0 0 1674.43 132.102 3 -6 0 0 1473.33 131.577 2 8 0 0 475.600 42.9708 1 -8 0 0 422.693 38.6189 2 -10 0 0 26.1258 3.37726 3 -10 0 0 23.2020 3.91139 2 10 0 0 23.3364 4.00366 1 -12 0 0 1.91973 2.26617 3 -12 0 0 4.25128 2.69817 2 12 0 0 4.48171 3.04622 1 -14 0 0 113.287 12.5347 2 14 0 0 128.653 13.9895 1 -14 0 0 153.595 12.6407 3 -16 0 0 58.9318 7.14404 3 -16 0 0 52.8685 7.02043 2 16 0 0 65.2082 7.77492 1 18 0 0 82.8147 9.58305 1 -18 0 0 60.9823 8.46908 2 -18 0 0 83.6787 8.74061 3 -20 0 0 633.997 50.4946 3 -20 0 0 533.682 50.3858 2 20 0 0 562.320 56.0141 1 -22 0 0 293.240 24.8181 3 22 0 0 279.232 27.7391 1 -22 0 0 231.379 24.7841 2 -24 0 0 68.0081 8.55836 3 -24 0 0 63.0460 9.40417 2 24 0 0 70.7155 10.3027 1 26 0 0 192.350 21.2867 1 -26 0 0 168.964 19.3685 2 -26 0 0 191.126 18.6603 3 28 0 0 202.465 23.4388 1 -28 0 0 231.492 21.0975 3 -28 0 0 183.796 22.0750 2 30 0 0 169.140 20.0593 1 -30 0 0 156.967 18.7240 2 -30 0 0 159.893 17.7337 3 -32 0 0 40.1029 10.8331 2 32 0 0 67.1112 11.5319 1 -32 0 0 65.1492 9.53659 3 -34 0 0 -5.3151 6.56420 3 -34 0 0 6.53419 8.97382 2 34 0 0 -7.3071 7.68760 1 -36 0 0 34.0821 8.77767 3 36 0 0 24.2968 9.77088 1 -38 0 0 75.1982 12.7291 3 38 0 0 81.1702 13.7013 1 -1 -1 0 206.233 17.6362 3 -3 -1 0 1739.85 150.688 3 3 -1 0 1631.65 167.177 1 3 1 0 1743.89 167.216 1 -3 1 0 1963.88 150.156 2 -5 -1 0 10.1880 1.94379 2 5 -1 0 10.1214 2.37115 1 5 -1 0 11.6401 1.86729 3 -5 -1 0 13.6841 1.77038 3 5 1 0 12.7406 2.35657 1 -5 1 0 15.2370 2.06815 3 -5 1 0 11.2866 2.10030 2 -7 -1 0 12.3594 2.56467 2 7 -1 0 20.3527 3.21896 1 -7 -1 0 15.1802 2.27820 3 7 -1 0 10.3825 2.33659 3 -7 1 0 17.3049 2.57698 3 -7 1 0 10.9380 2.76409 2 7 1 0 19.8810 3.11919 1 -9 -1 0 153.172 16.7734 2 9 -1 0 191.841 18.8503 1 -9 -1 0 197.023 16.8233 3 9 -1 0 202.676 16.9383 3 -9 1 0 179.187 17.0099 2 9 1 0 192.166 18.9029 1 -9 1 0 216.643 17.0039 3 11 -1 0 315.712 30.9456 1 11 -1 0 355.661 27.9642 3 -11 -1 0 353.730 27.8322 3 -11 -1 0 263.065 27.7130 2 11 1 0 313.652 30.9739 1 -11 1 0 367.769 28.0041 3 -11 1 0 268.043 27.8209 2 -13 -1 0 835.741 83.4494 2 13 -1 0 1047.15 83.8871 3 13 -1 0 924.313 92.9360 1 -13 -1 0 1054.74 83.7925 3 13 1 0 944.571 92.9618 1 -13 1 0 1056.37 83.9050 3 -15 -1 0 2.97502 2.66737 2 -15 -1 0 1.66851 2.41032 3 15 -1 0 1.50091 3.70296 1 15 -1 0 -1.3490 2.43730 3 -15 1 0 0.23965 2.53726 3 15 1 0 -5.1256 3.64335 1 -15 1 0 3.11988 3.05754 2 17 -1 0 126.044 14.1210 1 -17 -1 0 107.862 12.6203 2 -17 -1 0 149.850 12.5800 3 -17 1 0 98.0515 12.3442 2 17 1 0 134.768 14.2339 1 -17 1 0 156.008 12.8358 3 -19 -1 0 760.623 70.6834 2 19 -1 0 805.858 78.5432 1 -19 -1 0 779.061 70.7387 3 -19 1 0 962.819 71.0208 3 19 1 0 838.934 78.5688 1 -19 1 0 767.657 70.6156 2 21 -1 0 89.0441 10.8602 1 -21 -1 0 90.0056 10.0401 3 -21 -1 0 61.8475 9.59703 2 -21 1 0 102.463 10.3422 3 -21 1 0 73.2374 9.75265 2 21 1 0 92.0222 10.9843 1 -23 -1 0 64.1579 7.51432 3 -23 -1 0 46.4061 8.11757 2 23 -1 0 62.7585 9.03574 1 23 1 0 53.8738 8.79077 1 -23 1 0 58.0554 8.08613 2 -23 1 0 40.4315 7.06862 3 -25 -1 0 39.3354 6.94631 3 -25 -1 0 42.6970 8.04597 2 25 -1 0 44.7000 8.45991 1 25 1 0 54.3990 8.79598 1 -25 1 0 37.1537 7.69273 2 -25 1 0 36.4123 6.78076 3 -27 -1 0 171.302 19.3063 2 -27 -1 0 169.688 17.8884 3 27 -1 0 173.575 20.6370 1 27 1 0 181.006 20.4621 1 -27 1 0 151.736 18.6643 2 -27 1 0 197.551 18.3595 3 -29 -1 0 178.679 19.8712 3 29 -1 0 195.360 22.5364 1 -29 -1 0 189.641 21.2372 2 -29 1 0 169.990 20.9342 2 29 1 0 207.058 23.0297 1 -29 1 0 226.250 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0.00 -1 3 15 -0.37 0.00 -2 13 15 2.06 0.00 -2 12 15 0.91 0.00 -2 11 15 0.18 0.00 -2 10 15 0.47 0.00 -2 9 15 0.02 0.00 -2 8 15 -1.71 0.00 -2 7 15 -0.35 0.00 -2 6 15 -1.02 0.00 -2 5 15 1.11 0.00 -3 13 15 2.83 0.00 -3 12 15 -0.40 0.00 -3 11 15 -0.70 0.00 -3 10 15 0.16 0.00 -3 9 15 -1.14 0.00 -3 8 15 -0.27 0.00 -3 7 15 -0.77 0.00 -4 13 15 0.86 0.00 -4 12 15 0.67 0.00 -4 11 15 1.01 0.00 -4 10 15 1.21 0.00 -4 9 15 -0.85 0.00 -4 14 15 -0.72 0.00 -5 14 15 0.80 0.00 -5 13 15 -1.75 0.00 -5 12 15 0.45 0.00 -5 11 15 -0.81 0.00 -6 14 15 0.82 0.00 -6 13 15 -1.49 0.00 0 11 16 -0.30 0.00 0 10 16 0.41 0.00 0 9 16 -0.76 0.00 0 8 16 -0.68 0.00 0 7 16 1.27 0.00 0 6 16 -0.45 0.00 0 5 16 0.41 0.00 0 4 16 -0.74 0.00 0 3 16 1.18 0.00 0 2 16 -0.67 0.00 0 1 16 0.60 0.00 0 0 16 -0.36 0.00 -1 11 16 0.34 0.00 -1 10 16 0.63 0.00 -1 9 16 0.34 0.00 -1 8 16 1.37 0.00 -1 7 16 -0.55 0.00 -1 6 16 -0.61 0.00 -1 5 16 -0.72 0.00 -1 4 16 2.50 0.00 -1 3 16 1.52 0.00 -1 2 16 -0.43 0.00 -2 11 16 1.40 0.00 -2 10 16 -0.79 0.00 -2 9 16 1.63 0.00 -2 8 16 3.02 0.00 -2 7 16 0.11 0.00 -2 6 16 -0.52 0.00 -2 5 16 0.76 0.00 -2 4 16 4.21 0.00 -2 12 16 1.16 0.00 -3 12 16 0.03 0.00 -3 11 16 0.21 0.00 -3 10 16 0.90 0.00 -3 9 16 0.12 0.00 -3 8 16 0.22 0.00 -3 7 16 0.12 0.00 -3 6 16 0.10 0.00 -4 12 16 0.08 0.00 -4 11 16 -1.56 0.00 -4 10 16 0.64 0.00 -4 9 16 -0.57 0.00 -4 8 16 -1.38 0.00 -5 12 16 0.46 0.00 -5 11 16 0.16 0.00 -5 10 16 1.03 0.00 -5 13 16 2.64 0.00 -6 12 16 1.49 0.00 -6 13 16 -2.25 0.00 -4 13 16 4.42 0.00 0 9 17 -0.61 0.00 0 8 17 -1.17 0.00 0 7 17 -0.41 0.00 0 6 17 0.33 0.00 0 5 17 -0.16 0.00 0 4 17 -2.21 0.00 0 3 17 -0.20 0.00 0 2 17 -1.07 0.00 0 1 17 -0.44 0.00 0 10 17 -2.44 0.00 -1 10 17 0.68 0.00 -1 9 17 -0.70 0.00 -1 8 17 -2.95 0.00 -1 7 17 0.25 0.00 -1 6 17 0.14 0.00 -1 5 17 0.54 0.00 -1 4 17 -0.15 0.00 -1 3 17 -0.31 0.00 -2 10 17 -0.24 0.00 -2 9 17 -0.20 0.00 -2 8 17 -1.13 0.00 -2 7 17 0.56 0.00 -2 6 17 -0.41 0.00 -2 5 17 -1.47 0.00 -3 10 17 -0.44 0.00 -3 9 17 -0.57 0.00 -3 8 17 0.80 0.00 -3 7 17 -0.41 0.00 -3 11 17 3.17 0.00 -4 11 17 1.57 0.00 -4 10 17 0.71 0.00 -4 9 17 -1.84 0.00 -5 11 17 0.66 0.00 -2 11 17 -0.15 0.00 0 8 18 0.67 0.00 0 7 18 -1.89 0.00 0 6 18 -1.22 0.00 0 5 18 -0.04 0.00 0 4 18 0.05 0.00 0 3 18 1.10 0.00 0 2 18 0.73 0.00 0 1 18 0.47 0.00 0 0 18 1.77 0.00 -1 8 18 0.55 0.00 -1 7 18 0.02 0.00 -1 6 18 0.04 0.00 -1 5 18 1.75 0.00 -1 4 18 -0.77 0.00 -1 3 18 0.92 0.00 -1 2 18 -0.65 0.00 -2 8 18 2.18 0.00 -2 7 18 -0.03 0.00 -2 6 18 -0.88 0.00 -2 5 18 -0.51 0.00 -2 4 18 2.07 0.00 -2 9 18 2.90 0.00 -3 8 18 -0.56 0.00 -3 7 18 0.78 0.00 -3 6 18 0.26 0.00 -3 9 18 1.71 0.00 -4 9 18 -1.94 0.00 -4 8 18 -1.07 0.00 0 5 19 -0.57 0.00 0 4 19 2.56 0.00 0 3 19 0.30 0.00 0 2 19 -0.84 0.00 0 1 19 0.19 0.00 0 6 19 2.33 0.00 -1 6 19 0.07 0.00 -1 5 19 0.15 0.00 -1 4 19 -0.37 0.00 -1 3 19 -0.62 0.00 -2 6 19 -1.33 0.00 -2 5 19 0.01 0.00 -3 7 19 -2.21 0.00 0 1 20 2.34 0.00 0 0 20 -0.80 0.00 -6 21 4 -0.01 0.00 -7 21 5 0.56 0.00 -9 21 6 -0.02 0.00 -1 18 8 0.56 0.00 -2 18 9 -0.25 0.00 -5 19 9 -0.63 0.00 0 16 11 -2.98 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.006 -0.006 -0.009 2239 577 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_zt_20151212_Co_0m in P63/mmc #194 CELL 16.9290 16.9290 15.3060 90.00 90.00 120.00 SPGR P63/mmc # Solvent Accessible Volume = 2233 # Electrons Found in S.A.V. = 573 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.664 0.330 0.836 ! 1.50 eA-3 C102 0.665 0.329 0.501 ! 1.34 eA-3 C103 0.744 0.866 0.046 ! 1.08 eA-3 C104 0.265 0.530 0.452 ! 1.05 eA-3 C105 0.080 0.176 0.488 ! 1.00 eA-3 C106 0.229 0.106 0.000 ! 1.00 eA-3 C107 0.188 0.370 0.060 ! 0.97 eA-3 C108 0.467 0.891 0.247 ! 0.97 eA-3 C109 0.570 0.132 0.799 ! 0.96 eA-3 C110 0.841 0.036 0.504 ! 0.94 eA-3 C111 0.288 0.136 0.018 ! 0.89 eA-3 C112 1.000 1.000 0.500 ! 0.87 eA-3 C113 0.105 0.616 0.229 ! 0.84 eA-3 C114 0.657 0.358 0.882 ! 0.79 eA-3 C115 0.158 0.315 0.083 ! 0.76 eA-3 C116 0.096 0.047 0.016 ! 0.73 eA-3 C117 0.198 0.840 0.390 ! 0.71 eA-3 C118 0.182 0.826 0.193 ! 0.71 eA-3 C119 0.361 0.841 0.299 ! 0.70 eA-3 C120 0.799 0.199 0.841 ! 0.67 eA-3 C121 0.637 0.260 0.946 ! 0.65 eA-3 C122 0.234 0.465 0.505 ! 0.64 eA-3 C123 0.320 0.147 0.639 ! 0.64 eA-3 C124 0.759 0.520 0.844 ! 0.63 eA-3 C125 0.262 0.844 0.255 ! 0.63 eA-3 C126 0.336 0.134 0.661 ! 0.62 eA-3 C127 0.204 0.403 0.499 ! 0.61 eA-3 Q128 0.264 0.740 0.830 ! 0.60 eA-3 C129 0.138 0.684 0.282 ! 0.59 eA-3 C130 0.862 0.316 0.718 ! 0.59 eA-3 C131 0.709 0.564 0.806 ! 0.58 eA-3 C132 0.595 0.800 0.217 ! 0.58 eA-3 C133 0.708 0.278 0.882 ! 0.57 eA-3 C134 0.817 0.561 0.664 ! 0.56 eA-3 Q135 0.664 0.325 0.304 ! 0.56 eA-3 C136 0.240 0.390 0.207 ! 0.55 eA-3 C137 0.686 0.498 0.832 ! 0.55 eA-3 C138 0.279 0.612 0.328 ! 0.54 eA-3 C139 0.747 0.531 0.741 ! 0.51 eA-3 Q140 0.065 0.922 0.754 ! 0.50 eA-3 ) ; _shelx_fab_checksum 97236 _platon_squeeze_details ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.006 -0.006 -0.009 2239 577 ' ' _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received'