#------------------------------------------------------------------------------ #$Date: 2014-09-06 01:56:21 +0300 (Sat, 06 Sep 2014) $ #$Revision: 122906 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/07/4340718.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4340718 loop_ _publ_author_name 'Rajn\'ak, Cyril' 'Titi\ 2\s(I)' _[local]_cod_data_source_file ic501524a_si_002.cif _[local]_cod_data_source_block D:\1alle\CR120\Abskorr\CR-120 _cod_depositor_comments 'Adding full bibliography for 4340718.cif.' _cod_database_code 4340718 _diffrn_reflns_laue_measured_fraction_full 0.990 _diffrn_reflns_laue_measured_fraction_max 0.987 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.987 _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. ; _shelxl_version_number 2013-2 _shelx_res_file ; TITL CR-120 IN P2(1)/C CELL 0.71073 13.40690 11.88360 15.08110 90.00000 114.32000 90.00000 ZERR 4 0.00050 0.00040 0.00060 0.00000 0.00300 0.00000 LATT 1 SYMM -X, Y+ 0.50000, -Z+ 0.50000 SFAC C H N CL CO UNIT 80 88 24 8 4 TEMP -93 PLAN 30 FMAP 2 L.S. 4 ACTA WGHT 0.039200 1.117600 EXTI 0.008375 FVAR 0.26033 CO1 5 0.866850 0.832041 0.029278 11.00000 0.02103 0.02097 = 0.01222 0.00272 0.00680 0.00196 CL1 4 0.694074 0.839384 0.024950 11.00000 0.02187 0.03470 = 0.02750 0.00340 0.01091 0.00363 CL2 4 0.992442 0.764081 0.171540 11.00000 0.02360 0.03479 = 0.01768 0.00801 0.00444 0.00277 N1 3 0.894717 1.012792 0.048971 11.00000 0.02554 0.02313 = 0.01343 0.00095 0.00471 -0.00074 N2 3 0.857643 1.069127 -0.037616 11.00000 0.02375 0.01849 = 0.01365 0.00015 0.00684 0.00051 N3 3 0.838859 0.895707 -0.106692 11.00000 0.02100 0.01758 = 0.01506 -0.00032 0.00839 -0.00057 N4 3 0.837398 0.713241 -0.152686 11.00000 0.02178 0.01806 = 0.01531 0.00017 0.00799 0.00026 N5 3 0.865692 0.689343 -0.056837 11.00000 0.02691 0.02345 = 0.01578 0.00355 0.00824 0.00423 C1 1 0.914402 1.092394 0.115238 11.00000 0.02695 0.03068 = 0.01598 -0.00460 0.00661 -0.00327 AFIX 43 H1A 2 0.941047 1.078524 0.183154 11.00000 -1.20000 AFIX 0 C2 1 0.891256 1.199565 0.073278 11.00000 0.03119 0.02467 = 0.02362 -0.00948 0.01110 -0.00212 AFIX 43 H2A 2 0.898863 1.269576 0.105841 11.00000 -1.20000 AFIX 0 C3 1 0.855350 1.182013 -0.024607 11.00000 0.02845 0.01848 = 0.02258 -0.00204 0.01043 0.00119 AFIX 43 H3A 2 0.833100 1.237967 -0.073975 11.00000 -1.20000 AFIX 0 C4 1 0.829560 1.005970 -0.123424 11.00000 0.01837 0.01843 = 0.01567 -0.00222 0.00745 -0.00049 C5 1 0.797231 1.052864 -0.214602 11.00000 0.02189 0.01835 = 0.01782 0.00148 0.00746 0.00037 AFIX 43 H5A 2 0.791785 1.132046 -0.224056 11.00000 -1.20000 AFIX 0 C6 1 0.772796 0.978361 -0.292628 11.00000 0.01793 0.02286 = 0.01498 0.00179 0.00706 0.00010 C7 1 0.784031 0.862032 -0.276462 11.00000 0.02122 0.02069 = 0.01566 -0.00234 0.00821 -0.00033 AFIX 43 H7A 2 0.768588 0.810251 -0.328449 11.00000 -1.20000 AFIX 0 C8 1 0.818530 0.826407 -0.181602 11.00000 0.01798 0.01716 = 0.01749 -0.00113 0.00873 -0.00031 C9 1 0.839771 0.619606 -0.203203 11.00000 0.02841 0.02080 = 0.02397 -0.00409 0.01374 -0.00154 AFIX 43 H9A 2 0.823288 0.615474 -0.270713 11.00000 -1.20000 AFIX 0 C10 1 0.870365 0.532444 -0.138522 11.00000 0.03148 0.01825 = 0.03198 -0.00071 0.01463 0.00086 AFIX 43 H10A 2 0.879776 0.455861 -0.151457 11.00000 -1.20000 AFIX 0 C11 1 0.884940 0.579990 -0.048953 11.00000 0.02949 0.02213 = 0.02615 0.00615 0.01195 0.00545 AFIX 43 H11A 2 0.905999 0.538773 0.009964 11.00000 -1.20000 AFIX 0 C12 1 0.734175 1.020604 -0.390046 11.00000 0.02547 0.02189 = 0.01872 -0.00007 0.00998 -0.00067 C13 1 0.695112 1.053088 -0.471994 11.00000 0.02687 0.02549 = 0.02006 0.00177 0.01038 -0.00038 C14 1 0.642405 1.090396 -0.573295 11.00000 0.03515 0.03700 = 0.01824 0.00847 0.00918 0.00142 AFIX 23 H14A 2 0.686202 1.064511 -0.608587 11.00000 -1.20000 H14B 2 0.640627 1.173669 -0.575214 11.00000 -1.20000 AFIX 0 C15 1 0.525066 1.044975 -0.624864 11.00000 0.02929 0.04699 = 0.02113 0.00311 0.00653 0.00580 AFIX 23 H15A 2 0.481915 1.070701 -0.588928 11.00000 -1.20000 H15B 2 0.491215 1.077538 -0.691099 11.00000 -1.20000 AFIX 0 C16 1 0.518165 0.917270 -0.632925 11.00000 0.03166 0.04915 = 0.02930 -0.00895 0.00855 0.00045 AFIX 23 H16A 2 0.556197 0.885469 -0.566732 11.00000 -1.20000 H16B 2 0.440160 0.895433 -0.657010 11.00000 -1.20000 AFIX 0 C17 1 0.565370 0.862904 -0.697889 11.00000 0.03960 0.06555 = 0.05235 -0.02529 0.01800 -0.00657 AFIX 23 H17B 2 0.641448 0.889660 -0.678184 11.00000 -1.20000 H17A 2 0.568069 0.780436 -0.687859 11.00000 -1.20000 AFIX 0 C18 1 0.501604 0.887196 -0.804022 11.00000 0.10782 0.08558 = 0.04418 -0.02292 0.03895 -0.02272 AFIX 137 H18A 2 0.497408 0.968747 -0.814597 11.00000 -1.20000 H18B 2 0.427536 0.856408 -0.825328 11.00000 -1.20000 H18C 2 0.538201 0.852309 -0.841496 11.00000 -1.20000 AFIX 0 N6 3 0.705424 0.182812 0.246898 11.00000 0.05504 0.03321 = 0.03447 0.00217 0.01166 -0.00711 C19 1 0.661731 0.158851 0.167529 11.00000 0.03111 0.02285 = 0.03728 0.00351 0.01269 -0.00098 C20 1 0.606685 0.129182 0.065232 11.00000 0.03889 0.05736 = 0.03537 -0.00864 0.00862 -0.00369 AFIX 137 H20A 2 0.629965 0.180601 0.026581 11.00000 -1.50000 H20B 2 0.527317 0.135135 0.044336 11.00000 -1.50000 H20C 2 0.625649 0.051801 0.055783 11.00000 -1.50000 AFIX 0 HKLF 4 REM CR-120 IN P2(1)/C REM R1 = 0.0249 for 3748 Fo > 4sig(Fo) and 0.0274 for all 4092 data REM 265 parameters refined using 0 restraints END WGHT 0.0391 1.1177 REM Highest difference peak 0.688, deepest hole -0.351, 1-sigma level 0.047 Q1 1 0.5427 0.8009 -0.7640 11.00000 0.05 0.69 Q2 1 0.5496 0.9348 -0.7423 11.00000 0.05 0.65 Q3 1 0.8403 1.0402 -0.0813 11.00000 0.05 0.26 Q4 1 0.7825 0.9174 -0.2827 11.00000 0.05 0.26 Q5 1 0.5200 0.9718 -0.6618 11.00000 0.05 0.25 Q6 1 0.8678 1.0402 0.0009 11.00000 0.05 0.23 Q7 1 0.8848 1.1989 0.0252 11.00000 0.05 0.23 Q8 1 0.7851 1.0140 -0.2504 11.00000 0.05 0.23 Q9 1 0.8207 0.8568 -0.1471 11.00000 0.05 0.22 Q10 1 0.8657 0.5419 -0.0956 11.00000 0.05 0.21 Q11 1 0.7844 0.8400 -0.2336 11.00000 0.05 0.21 Q12 1 0.4908 1.0150 -0.7356 11.00000 0.05 0.21 Q13 1 0.9012 1.1520 0.0941 11.00000 0.05 0.21 Q14 1 0.8007 1.0271 -0.1682 11.00000 0.05 0.21 Q15 1 0.8413 0.5731 -0.1782 11.00000 0.05 0.21 Q16 1 0.8521 1.1199 -0.0368 11.00000 0.05 0.20 Q17 1 0.8283 0.7665 -0.1709 11.00000 0.05 0.19 Q18 1 0.5822 1.0782 -0.5893 11.00000 0.05 0.19 Q19 1 0.7554 0.9986 -0.3360 11.00000 0.05 0.19 Q20 1 0.8292 0.6668 -0.1846 11.00000 0.05 0.19 Q21 1 0.7017 0.9942 -0.4429 11.00000 0.05 0.19 Q22 1 0.8467 0.6994 -0.1094 11.00000 0.05 0.19 Q23 1 0.9231 1.0483 0.0804 11.00000 0.05 0.17 Q24 1 0.8780 0.7242 -0.0252 11.00000 0.05 0.16 Q25 1 0.6605 0.8751 -0.0255 11.00000 0.05 0.16 Q26 1 0.9953 0.8171 0.2090 11.00000 0.05 0.16 Q27 1 0.8991 0.9611 0.0531 11.00000 0.05 0.16 Q28 1 0.8785 0.6399 -0.0528 11.00000 0.05 0.15 Q29 1 0.6761 1.0773 -0.5134 11.00000 0.05 0.14 Q30 1 0.6453 0.1114 0.0326 11.00000 0.05 0.14 ; _shelx_res_checksum 68513 _shelx_hkl_file ; -11 -7 12 151.59 0.94 -11 5 13 6.33 0.82 -11 7 12 152.74 1.13 -10 -10 9 14.39 0.68 -9 -11 7 25.76 0.67 -9 -10 8 10.37 0.60 -9 -9 9 4.76 0.56 -9 -2 12 0.08 0.69 -8 -11 6 28.66 0.57 -8 -10 7 88.25 0.73 -8 -9 8 0.46 0.45 -8 3 11 83.07 1.26 -8 12 4 12.15 0.56 -6 7 7 305.22 1.15 -6 12 1 0.99 0.52 -5 -12 0 46.07 0.57 -5 -10 3 50.24 0.61 -5 -8 5 310.19 1.00 -5 -5 7 35.37 0.55 -5 11 1 43.97 0.57 -5 12 -1 4.56 0.49 -4 -12 -3 14.00 0.60 -4 -4 6 129.18 0.87 -4 4 6 135.27 0.99 -4 10 1 8.70 0.51 -4 11 -1 17.06 0.48 -4 12 -4 41.64 0.57 -3 -12 -7 21.65 0.61 -3 -11 -3 86.15 0.68 -3 -8 2 61.81 0.54 -3 5 4 85.71 0.75 -3 11 -4 64.04 0.59 -2 -11 -9 17.64 0.67 -2 -11 -8 5.53 0.63 -2 -11 -7 4.71 0.50 -2 -8 0 68.52 0.56 -2 -7 1 0.75 0.40 -2 -4 3 13.10 0.46 -2 9 -2 48.34 0.52 -2 10 -4 51.31 0.63 -1 -10 -10 15.73 0.56 -1 -10 -9 23.66 0.56 -1 -10 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0.63 9 0 7 0.23 0.51 9 4 6 0.63 0.55 9 7 4 21.51 0.65 9 10 1 1.97 0.69 10 -3 7 116.38 0.90 10 -2 7 24.94 0.73 10 0 7 1.00 0.66 10 1 7 0.38 0.54 10 4 6 -0.01 0.66 10 6 5 13.38 0.63 11 -2 7 142.93 0.99 11 -1 7 1.06 0.72 11 0 7 0.45 0.68 11 1 7 1.88 0.61 11 4 6 2.97 0.74 11 6 5 2.89 0.72 -1 -2 -6 232.10 1.03 -1 -2 -5 251.29 1.10 -1 -1 -6 28.18 0.60 -1 -1 -5 20.09 0.58 0 -6 -9 25.06 0.60 0 -6 -3 122.00 1.04 0 -3 -12 44.14 0.62 0 -2 -12 203.31 0.81 0 -1 -12 278.27 0.91 0 0 -12 209.69 0.81 0 2 -11 427.88 1.17 0 3 -10 12.69 0.51 0 4 -7 328.96 1.20 0 4 -5 106.87 0.89 1 -7 -12 15.67 0.59 1 -6 -13 0.72 0.51 1 -5 -14 96.93 0.77 1 -3 -15 114.16 0.78 1 -2 -15 54.40 0.59 1 -1 -15 23.57 0.53 1 0 -15 -0.56 0.48 1 5 -11 5.48 0.46 1 6 -9 37.29 0.62 2 -10 -10 15.00 0.67 2 -8 -14 5.25 0.70 2 -7 -15 12.24 0.66 2 -4 3 208.67 1.18 2 1 -17 3.72 0.56 2 3 -16 25.43 0.59 2 6 -13 10.70 0.52 3 -4 4 6.69 0.51 3 5 2 121.26 0.91 3 6 -16 6.62 0.65 3 9 -9 4.80 0.68 4 -6 4 10.11 0.55 4 -3 5 22.89 0.56 4 1 5 22.82 0.49 4 5 3 311.76 1.19 4 7 1 69.87 0.84 5 6 3 3.01 0.50 5 7 2 26.82 0.58 6 -8 4 65.00 0.81 6 -3 6 1.44 0.52 6 1 6 203.85 0.85 6 4 5 121.73 0.72 7 -7 5 32.59 0.71 7 -5 6 58.78 0.62 7 2 6 37.15 0.60 7 6 4 63.42 0.70 7 9 1 58.34 0.82 8 -9 4 21.66 0.79 8 3 6 19.11 0.53 8 5 5 2.63 0.60 9 -8 5 -0.27 0.68 9 -6 6 0.11 0.58 9 8 3 2.84 0.70 9 9 2 9.95 0.73 10 -6 6 12.03 0.77 10 -1 7 -0.31 0.55 10 7 4 3.24 0.72 10 10 1 32.54 0.86 11 7 4 11.54 0.75 -1 -3 -6 26.55 0.57 -1 -2 -7 1.38 0.40 -1 -2 -4 0.45 0.50 -1 -1 -8 271.56 1.02 -1 -1 -7 280.44 1.01 -1 -1 -4 400.78 1.44 -1 0 -7 0.43 0.49 -1 0 -5 0.10 0.40 0 -7 -7 73.68 0.72 0 -7 -6 116.31 0.85 0 -6 -10 9.38 0.58 0 -5 -11 0.38 0.44 0 -4 -12 59.32 0.65 0 1 -12 265.49 0.90 0 4 -8 0.22 0.38 1 -9 -7 7.05 0.58 1 -8 -11 15.66 0.65 1 -4 -15 31.79 0.66 1 -2 2 14.00 0.63 1 0 2 205.58 1.35 1 1 -15 23.17 0.53 1 3 -14 0.16 0.46 1 4 -13 10.55 0.49 1 5 -12 96.30 0.75 2 -9 -13 1.01 0.67 2 1 3 13.98 0.60 2 2 -17 8.19 0.59 2 4 -16 1.52 0.62 2 5 -15 16.20 0.67 2 7 -12 63.70 0.73 3 -6 3 0.71 0.51 3 1 4 379.98 1.30 3 7 -15 2.13 0.67 3 8 -13 58.73 0.79 4 -2 5 779.01 1.67 4 -1 5 24.51 0.58 4 0 5 0.09 0.41 4 6 2 77.47 0.78 4 9 -14 2.51 0.70 5 -7 4 18.04 0.60 5 -5 5 21.87 0.51 6 -6 5 1.34 0.54 6 -2 6 48.01 0.62 6 -1 6 192.56 0.88 6 0 6 6.86 0.45 7 -4 6 4.73 0.58 7 4 5 19.07 0.56 7 7 3 42.38 0.67 8 -5 6 0.22 0.51 8 2 6 79.85 0.71 9 -5 6 40.36 0.71 9 3 6 -0.04 0.50 9 5 5 0.23 0.62 10 3 6 4.84 0.57 10 5 5 4.11 0.68 10 8 3 178.23 1.05 10 9 2 65.79 0.94 11 3 6 0.44 0.61 11 5 5 5.39 0.72 11 8 3 53.26 0.85 -1 -3 -7 413.48 1.18 -1 -2 -8 0.97 0.40 -1 0 -8 60.08 0.57 -1 0 -4 539.23 1.63 0 -2 -13 46.20 0.54 0 -1 -13 70.63 0.60 0 0 -13 -0.32 0.44 0 2 -12 202.04 0.81 0 4 -9 176.56 0.83 1 -7 -13 55.90 0.63 1 -6 -14 30.03 0.60 1 -1 2 72.58 0.90 1 2 -15 51.65 0.62 4 3 4 1.33 0.40 5 2 5 101.23 0.67 6 5 4 354.84 1.11 7 1 6 43.15 0.56 10 -5 6 2.16 0.60 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 6413 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Co1 Co 0.86685(2) 0.83204(2) 0.02928(2) 0.01809(9) Uani 1 1 d . . Cl1 Cl 0.69407(3) 0.83938(3) 0.02495(3) 0.02777(11) Uani 1 1 d . . Cl2 Cl 0.99244(3) 0.76408(3) 0.17154(3) 0.02670(11) Uani 1 1 d . . N1 N 0.89472(11) 1.01279(11) 0.04897(9) 0.0218(3) Uani 1 1 d . . N2 N 0.85764(10) 1.06913(10) -0.03762(9) 0.0189(3) Uani 1 1 d . . N3 N 0.83886(10) 0.89571(10) -0.10669(9) 0.0176(3) Uani 1 1 d . . N4 N 0.83740(10) 0.71324(10) -0.15269(9) 0.0183(3) Uani 1 1 d . . N5 N 0.86569(11) 0.68934(11) -0.05684(9) 0.0222(3) Uani 1 1 d . . C1 C 0.91440(13) 1.09239(14) 0.11524(11) 0.0253(3) Uani 1 1 d . . H1A H 0.9410 1.0785 0.1832 0.030 Uiso 1 1 calc R U C2 C 0.89126(14) 1.19957(14) 0.07328(12) 0.0266(3) Uani 1 1 d . . H2A H 0.8989 1.2696 0.1058 0.032 Uiso 1 1 calc R U C3 C 0.85535(14) 1.18201(13) -0.02461(12) 0.0232(3) Uani 1 1 d . . H3A H 0.8331 1.2380 -0.0740 0.028 Uiso 1 1 calc R U C4 C 0.82956(12) 1.00597(12) -0.12342(10) 0.0173(3) Uani 1 1 d . . C5 C 0.79723(12) 1.05286(13) -0.21460(11) 0.0196(3) Uani 1 1 d . . H5A H 0.7918 1.1320 -0.2241 0.024 Uiso 1 1 calc R U C6 C 0.77280(12) 0.97836(13) -0.29263(10) 0.0185(3) Uani 1 1 d . . C7 C 0.78403(12) 0.86203(13) -0.27646(11) 0.0190(3) Uani 1 1 d . . H7A H 0.7686 0.8103 -0.3284 0.023 Uiso 1 1 calc R U C8 C 0.81853(12) 0.82641(12) -0.18160(11) 0.0171(3) Uani 1 1 d . . C9 C 0.83977(13) 0.61961(13) -0.20320(12) 0.0234(3) Uani 1 1 d . . H9A H 0.8233 0.6155 -0.2707 0.028 Uiso 1 1 calc R U C10 C 0.87036(14) 0.53244(14) -0.13852(12) 0.0267(4) Uani 1 1 d . . H10A H 0.8798 0.4559 -0.1515 0.032 Uiso 1 1 calc R U C11 C 0.88494(14) 0.57999(14) -0.04895(12) 0.0258(3) Uani 1 1 d . . H11A H 0.9060 0.5388 0.0100 0.031 Uiso 1 1 calc R U C12 C 0.73417(13) 1.02060(13) -0.39005(11) 0.0217(3) Uani 1 1 d . . C13 C 0.69511(13) 1.05309(14) -0.47199(11) 0.0239(3) Uani 1 1 d . . C14 C 0.64240(15) 1.09040(16) -0.57330(12) 0.0307(4) Uani 1 1 d . . H14A H 0.6862 1.0645 -0.6086 0.037 Uiso 1 1 calc R U H14B H 0.6406 1.1737 -0.5752 0.037 Uiso 1 1 calc R U C15 C 0.52507(15) 1.04498(17) -0.62486(13) 0.0337(4) Uani 1 1 d . . H15A H 0.4819 1.0707 -0.5889 0.040 Uiso 1 1 calc R U H15B H 0.4912 1.0775 -0.6911 0.040 Uiso 1 1 calc R U C16 C 0.51817(16) 0.91727(18) -0.63293(14) 0.0380(4) Uani 1 1 d . . H16A H 0.5562 0.8855 -0.5667 0.046 Uiso 1 1 calc R U H16B H 0.4402 0.8954 -0.6570 0.046 Uiso 1 1 calc R U C17 C 0.56537(19) 0.8629(2) -0.69789(17) 0.0528(6) Uani 1 1 d . . H17B H 0.6414 0.8897 -0.6782 0.063 Uiso 1 1 calc R U H17A H 0.5681 0.7804 -0.6879 0.063 Uiso 1 1 calc R U C18 C 0.5016(3) 0.8872(3) -0.80402(19) 0.0767(9) Uani 1 1 d . . H18A H 0.4974 0.9687 -0.8146 0.092 Uiso 1 1 calc R U H18B H 0.4275 0.8564 -0.8253 0.092 Uiso 1 1 calc R U H18C H 0.5382 0.8523 -0.8415 0.092 Uiso 1 1 calc R U N6 N 0.70542(16) 0.18281(14) 0.24690(13) 0.0431(4) Uani 1 1 d . . C19 C 0.66173(15) 0.15885(14) 0.16753(14) 0.0309(4) Uani 1 1 d . . C20 C 0.60669(18) 0.1292(2) 0.06523(15) 0.0461(5) Uani 1 1 d . . H20A H 0.6300 0.1806 0.0266 0.069 Uiso 1 1 calc R U H20B H 0.5273 0.1351 0.0443 0.069 Uiso 1 1 calc R U H20C H 0.6256 0.0518 0.0558 0.069 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 Co1 0.02103(13) 0.02097(13) 0.01222(12) 0.00272(7) 0.00680(9) 0.00196(8) Cl1 0.0219(2) 0.0347(2) 0.0275(2) 0.00340(16) 0.01091(17) 0.00363(15) Cl2 0.0236(2) 0.0348(2) 0.01768(19) 0.00801(15) 0.00444(15) 0.00277(15) N1 0.0255(7) 0.0231(7) 0.0134(6) 0.0009(5) 0.0047(5) -0.0007(5) N2 0.0237(7) 0.0185(6) 0.0137(6) 0.0002(5) 0.0068(5) 0.0005(5) N3 0.0210(6) 0.0176(6) 0.0151(6) -0.0003(5) 0.0084(5) -0.0006(5) N4 0.0218(6) 0.0181(6) 0.0153(6) 0.0002(5) 0.0080(5) 0.0003(5) N5 0.0269(7) 0.0235(7) 0.0158(6) 0.0035(5) 0.0082(5) 0.0042(5) C1 0.0269(8) 0.0307(8) 0.0160(7) -0.0046(6) 0.0066(6) -0.0033(7) C2 0.0312(9) 0.0247(8) 0.0236(8) -0.0095(6) 0.0111(7) -0.0021(7) C3 0.0285(8) 0.0185(7) 0.0226(8) -0.0020(6) 0.0104(7) 0.0012(6) C4 0.0184(7) 0.0184(7) 0.0157(7) -0.0022(5) 0.0074(6) -0.0005(5) C5 0.0219(7) 0.0184(7) 0.0178(7) 0.0015(6) 0.0075(6) 0.0004(6) C6 0.0179(7) 0.0229(7) 0.0150(7) 0.0018(6) 0.0071(6) 0.0001(6) C7 0.0212(7) 0.0207(7) 0.0157(7) -0.0023(6) 0.0082(6) -0.0003(6) C8 0.0180(7) 0.0172(7) 0.0175(7) -0.0011(5) 0.0087(6) -0.0003(5) C9 0.0284(8) 0.0208(8) 0.0240(8) -0.0041(6) 0.0137(7) -0.0015(6) C10 0.0315(9) 0.0182(7) 0.0320(9) -0.0007(6) 0.0146(7) 0.0009(6) C11 0.0295(9) 0.0221(8) 0.0262(8) 0.0061(6) 0.0120(7) 0.0054(6) C12 0.0255(8) 0.0219(7) 0.0187(8) -0.0001(6) 0.0100(6) -0.0007(6) C13 0.0269(8) 0.0255(8) 0.0201(8) 0.0018(6) 0.0104(7) -0.0004(6) C14 0.0351(9) 0.0370(9) 0.0182(8) 0.0085(7) 0.0092(7) 0.0014(7) C15 0.0293(9) 0.0470(11) 0.0211(8) 0.0031(7) 0.0065(7) 0.0058(8) C16 0.0317(10) 0.0492(11) 0.0293(9) -0.0090(8) 0.0086(8) 0.0005(8) C17 0.0396(12) 0.0656(15) 0.0524(13) -0.0253(12) 0.0180(10) -0.0066(10) C18 0.108(2) 0.086(2) 0.0442(14) -0.0229(14) 0.0389(16) -0.0227(18) N6 0.0550(11) 0.0332(9) 0.0345(9) 0.0022(7) 0.0117(8) -0.0071(8) C19 0.0311(9) 0.0229(8) 0.0373(11) 0.0035(7) 0.0127(8) -0.0010(7) C20 0.0389(11) 0.0574(13) 0.0354(11) -0.0086(10) 0.0086(9) -0.0037(10) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 1 2 0.1540 0 -1 -1 0.2310 1 2 -2 0.2490 1 0 0 0.0780 -1 0 0 0.1030 -1 -1 2 0.2600 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N3 Co1 N5 74.60(5) N3 Co1 N1 74.08(5) N5 Co1 N1 145.56(5) N3 Co1 Cl2 146.17(4) N5 Co1 Cl2 96.29(4) N1 Co1 Cl2 101.76(4) N3 Co1 Cl1 100.90(4) N5 Co1 Cl1 105.02(4) N1 Co1 Cl1 94.64(4) Cl2 Co1 Cl1 112.922(17) C1 N1 N2 104.65(13) C1 N1 Co1 141.10(11) N2 N1 Co1 112.23(9) C3 N2 N1 111.53(12) C3 N2 C4 130.29(13) N1 N2 C4 118.18(12) C4 N3 C8 118.52(13) C4 N3 Co1 120.83(10) C8 N3 Co1 120.29(10) C9 N4 N5 111.33(12) C9 N4 C8 130.86(13) N5 N4 C8 117.66(12) C11 N5 N4 105.00(13) C11 N5 Co1 140.86(11) N4 N5 Co1 114.13(9) N1 C1 C2 111.82(14) C3 C2 C1 105.27(14) N2 C3 C2 106.73(14) N3 C4 C5 123.64(13) N3 C4 N2 112.48(12) C5 C4 N2 123.88(13) C4 C5 C6 116.86(14) C5 C6 C7 120.45(13) C5 C6 C12 120.08(14) C7 C6 C12 119.46(14) C8 C7 C6 116.77(13) N3 C8 C7 123.71(14) N3 C8 N4 112.39(13) C7 C8 N4 123.90(13) N4 C9 C10 106.91(14) C9 C10 C11 105.33(14) N5 C11 C10 111.43(14) C13 C12 C6 175.49(17) C12 C13 C14 177.36(18) C13 C14 C15 112.05(14) C16 C15 C14 113.97(16) C17 C16 C15 116.72(19) C18 C17 C16 113.7(2) N6 C19 C20 179.1(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 N3 2.0699(12) Co1 N5 2.1321(14) Co1 N1 2.1795(13) Co1 Cl2 2.2616(4) Co1 Cl1 2.2919(4) N1 C1 1.321(2) N1 N2 1.3659(17) N2 C3 1.358(2) N2 C4 1.4065(19) N3 C4 1.3305(19) N3 C8 1.3324(19) N4 C9 1.356(2) N4 N5 1.3647(18) N4 C8 1.4042(19) N5 C11 1.321(2) C1 C2 1.399(2) C2 C3 1.367(2) C4 C5 1.378(2) C5 C6 1.399(2) C6 C7 1.401(2) C6 C12 1.432(2) C7 C8 1.377(2) C9 C10 1.365(2) C10 C11 1.402(2) C12 C13 1.191(2) C13 C14 1.463(2) C14 C15 1.537(3) C15 C16 1.522(3) C16 C17 1.513(3) C17 C18 1.500(4) N6 C19 1.131(3) C19 C20 1.453(3)