#------------------------------------------------------------------------------
#$Date: 2021-08-21 04:57:30 +0300 (Sat, 21 Aug 2021) $
#$Revision: 268158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243901.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243901
loop_
_publ_author_name
'Buchko, Olha'
'Dyakonenko, Viktoriya'
'Martsinko, Elena'
'Chebanenko, Elena'
_publ_section_title
;
Crystal structure of bis[cis-diaquabis(phenanthroline)cobalt(II)]
bis(citrato)germanate(IV) dinitrate
;
_journal_coeditor_code ZL5018
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S205698902100846X
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac
'[Co (C12 H8 N2)2 (H2 O)2]2 [Ge (C6 H5 O7)2] (N O3)2'
_chemical_formula_moiety
'2(C24 H20 Co N4 O2 2+), C12 H10 Ge O14 2-, 2(N O3 -)'
_chemical_formula_sum 'C60 H50 Co2 Ge N10 O24'
_chemical_formula_weight 1485.55
_chemical_name_systematic
;
Bis[cis-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV)
dinitrate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha 105.697(4)
_cell_angle_beta 94.026(4)
_cell_angle_gamma 104.815(4)
_cell_formula_units_Z 1
_cell_length_a 10.6719(5)
_cell_length_b 11.8089(4)
_cell_length_c 14.0901(7)
_cell_measurement_reflns_used 3558
_cell_measurement_temperature 294.0
_cell_measurement_theta_max 26.0430
_cell_measurement_theta_min 3.5970
_cell_volume 1633.99(14)
_computing_cell_refinement 'CrysAlisPro (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro (Rigaku OD, 2018)'
_computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material 'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL2018/3 (Sheldrick, 2015b)'
_computing_structure_solution 'SHELXT2018/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature 294.0
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0713
_diffrn_reflns_av_unetI/netI 0.0933
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 14229
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.500
_diffrn_reflns_theta_min 2.906
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.046
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.16723
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.510
_exptl_crystal_description block
_exptl_crystal_F_000 758
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.2
_refine_diff_density_max 1.094
_refine_diff_density_min -0.870
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.981
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 489
_refine_ls_number_reflns 7497
_refine_ls_number_restraints 131
_refine_ls_restrained_S_all 0.989
_refine_ls_R_factor_all 0.0917
_refine_ls_R_factor_gt 0.0683
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1711
_refine_ls_wR_factor_ref 0.1915
_reflns_number_gt 4949
_reflns_number_total 7497
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5018sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 1633.98(13)
_cod_database_code 2243901
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.623
_shelx_estimated_absorpt_t_max 0.818
_shelx_hkl_file
;
0 0 3 116698. 2314.34 8
0 0 4 35491.9 1476.35 8
0 0 5 12618.5 982.129 8
0 0 -6 327.326 69.6983 5
0 0 6 217.655 247.854 8
0 0 7 105593. 3390.88 8
0 0 -7 103911. 1959.15 5
0 0 -8 8134.91 573.200 5
0 0 8 7243.59 961.283 8
0 0 9 1903.41 525.422 8
0 0 -9 2365.93 334.997 5
0 0 -10 9243.20 654.029 5
0 0 10 16945.9 1635.73 8
0 0 11 23115.9 1991.77 8
0 0 12 2420.31 703.927 8
0 0 13 675.360 399.343 8
0 0 14 4317.33 969.668 8
0 0 15 1574.90 631.517 8
0 0 16 341.222 349.496 8
0 0 17 534.957 365.804 8
0 0 18 1279.74 630.931 8
0 0 19 187.782 255.550 8
0 -1 19-7.31904 94.3020 8
0 -1 18 103.470 129.086 8
0 -1 17 3994.33 1046.82 8
0 -1 16 410.641 291.784 8
0 -1 15 1159.05 491.003 8
0 -1 14 424.397 349.711 8
0 -1 13 20956.5 2114.84 8
0 -1 12 908.998 388.042 8
0 1 -11 785.971 289.473 5
0 -1 11 876.678 402.039 8
0 1 -10 24055.0 1385.49 5
0 -1 10 22879.8 1944.98 8
0 -1 9 24982.8 1882.12 8
0 1 -9 26576.6 1410.40 5
0 1 -8 404.381 159.047 5
0 -1 8 373.028 186.789 8
0 -1 7 5906.28 795.081 8
0 -1 6 117170. 3262.53 8
0 -1 5 65429.0 2203.30 8
0 -1 4 109564. 2553.29 8
0 -1 4 107164. 2478.43 6
0 -1 3 45446.9 1407.57 8
0 -1 3 44020.3 1362.19 6
0 1 2 104846. 1931.91 8
0 -1 -2 111127. 2287.26 8
0 1 3 99217.7 2240.82 8
0 -1 -3 88384.3 1462.74 1
0 1 4 14395.4 988.432 8
0 1 5 414668. 5871.37 8
0 1 6 3427.52 567.201 8
0 1 7 2471.83 531.393 8
0 1 8 47089.2 2439.57 8
0 1 9 84522.7 3407.07 8
0 1 10 1485.28 511.375 8
0 1 11 490.536 366.982 8
0 1 12 15692.3 1663.63 8
0 1 13 4383.86 947.959 8
0 1 14 269.482 349.177 8
0 1 15 1387.65 597.256 8
0 1 16 1705.67 646.231 8
0 1 17-89.1096 103.516 8
0 1 18 154.288 244.953 8
0 1 19 945.629 597.528 8
0 -2 19 859.582 524.372 8
0 -2 18 392.271 423.867 8
0 -2 17 159.135 276.401 8
0 -2 16 2011.67 722.616 8
0 -2 15 8456.81 1448.15 8
0 -2 14 261.061 206.620 8
0 -2 13 4420.59 1016.41 8
0 2 -12 39889.9 2276.70 5
0 -2 12 48694.2 3105.58 8
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0 -2 11 797.606 522.003 8
0 -2 10 221.966 216.828 8
0 2 -10-22.9672 116.914 5
0 -2 9 4857.38 833.806 8
0 -2 9 3092.73 238.241 3
0 -2 8 59373.5 2739.73 8
0 -2 7 75.6563 148.992 8
0 -2 6 2780.94 511.217 6
0 -2 6 3232.36 544.993 8
0 -2 5 53902.3 1960.07 6
0 -2 5 56475.8 2050.33 8
0 -2 4 201069. 3468.99 6
0 -2 4 200013. 3529.21 8
0 -2 3 5431.62 502.745 6
0 -2 3 4341.24 430.222 1
0 2 -3 6395.02 430.747 2
0 -2 2 201.549 96.8565 6
0 -2 2 65.3184 51.3830 2
0 2 -2 203.528 106.792 6
0 -2 2 83.5559 54.5705 1
0 2 -2 211.740 74.1226 2
0 -2 2 147.714 92.0470 4
0 2 -1 253233. 3258.70 4
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0 -2 1 258349. 3603.26 4
0 -2 0 105380. 1698.43 8
0 2 0 148554. 2594.77 4
0 -2 0 165071. 2712.25 7
0 -2 0 129544. 2800.97 4
0 -2 0 132096. 2445.66 1
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0 2 2 43551.2 1733.53 4
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0 -2 -2 39563.2 1408.30 1
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0 -2 -3 77075.3 2026.39 1
0 -2 -4 332.637 134.464 1
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0 -2 -5 3739.71 430.872 1
0 2 6 43214.4 2008.34 8
0 2 7 32143.3 1860.46 8
0 -2 -7 21476.5 1010.69 3
0 -2 -8 313.749 159.249 3
0 2 8 103.304 105.919 8
0 2 9 5301.73 818.439 8
0 2 10 18082.1 1614.73 8
0 2 11 7567.47 1119.82 8
0 2 12 1003.19 442.286 8
0 2 13 7380.27 1225.04 8
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0 -3 18 553.691 389.679 8
0 -3 17 1331.33 627.956 8
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0 -3 14 18291.0 2128.74 8
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0 3 -12 1187.00 435.043 5
0 3 -11 187.838 163.735 5
0 -3 11 477.071 236.985 8
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0 -3 9 114.359 208.773 8
0 -3 8 6434.97 927.918 8
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0 -3 7 170513. 4340.92 8
0 -3 7 154819. 3980.82 6
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-14 2 4 2351.65 993.774 3
-14 2 3 2874.37 1073.21 3
-14 2 2 4557.57 1269.07 3
-14 2 1 1666.11 837.722 3
-14 2 0 1112.88 744.849 3
-14 2 -1 1145.51 799.121 3
-14 2 -2 1475.80 833.980 3
-14 2 -3 918.082 701.680 3
14 -2 3 375.864 417.296 8
-14 2 -4 1709.82 923.674 3
14 -2 4-185.293 441.332 8
-14 2 -5 1478.36 865.896 3
14 -2 5 186.339 278.627 8
-14 2 -6 907.340 695.730 3
-14 1 11 708.442 679.174 3
-14 1 10 795.025 699.356 3
-14 1 10 81.7864 209.673 7
-14 1 9 436.359 567.410 3
-14 1 9 213.381 333.702 7
-14 1 8 583.268 596.141 3
-14 1 8 281.449 313.506 7
-14 1 8 419.285 356.695 6
-14 1 7 429.862 357.688 7
-14 1 7 681.974 484.224 6
-14 1 6-16.1832 58.9539 7
-14 1 6-102.438 163.704 6
-14 1 5 81.4264 224.095 6
-14 1 4 786.553 555.644 6
-14 1 3 159.576 272.061 6
-14 1 2 8.39593 67.2837 6
-14 1 1 171.558 270.258 6
-14 1 0 428.337 476.097 6
-14 1 -1-61.3911 274.527 6
-14 1 -2 98.4936 185.595 6
-14 1 -3 1529.81 864.521 3
-14 1 -3 756.827 709.275 6
-14 1 -4 1977.87 1066.24 3
14 -1 4 951.171 635.318 8
-14 1 -4 1156.24 870.579 6
-14 1 -5 702.368 654.750 3
-14 1 -5 351.744 549.412 6
-14 1 -6 826.586 760.524 3
-14 1 -6 177.940 371.540 6
-14 0 10 269.938 289.345 7
-14 0 10 135.410 229.247 6
-14 0 9 197.810 281.361 7
-14 0 9 25.3637 100.418 6
-14 0 8-62.3013 209.126 7
-14 0 8-105.851 194.230 6
-14 0 7 508.354 417.668 6
-14 0 6 337.580 385.297 6
-14 0 5 82.1481 222.439 6
-14 0 4 161.985 160.323 6
-14 0 3 202.672 354.860 6
-14 0 2 374.771 405.191 6
-14 0 1-129.756 204.249 6
-14 0 0 2.02634 174.474 6
-14 0 -1 641.541 672.125 6
-14 0 -2 185.540 383.196 6
-14 0 -3 170.554 241.936 6
-14 0 -4 925.408 826.237 6
-14 0 -5 1260.40 923.410 3
-14 -1 10 360.961 378.337 7
-14 -1 9 235.112 347.613 7
-14 -1 9 100.467 156.398 6
-14 -1 8 846.177 559.187 6
-14 -1 7 93.9242 201.826 6
-14 -1 6 326.230 370.796 6
-14 -1 5 145.173 247.002 6
-14 -1 4 209.692 314.328 6
-14 -1 3-45.0844 186.264 6
-14 -1 2 79.6527 240.577 6
-14 -1 1 552.172 499.036 6
-14 -1 0 56.7667 67.5484 6
-14 -1 -1 591.593 688.185 6
-14 -1 -2 2553.71 1361.28 6
-14 -1 -3 2167.43 1270.41 6
-14 -2 8 76.4080 245.553 6
-14 -2 7 26.7686 193.711 6
-14 -2 6 80.8490 217.929 6
-14 -2 5 92.5765 252.837 6
-14 -2 4-72.2855 197.880 6
-14 -2 3 674.909 582.040 6
-14 -2 2-17.2683 297.483 6
-14 -2 1 57.7680 281.637 6
-14 -2 0 1362.45 978.823 6
-15 8 4-48.4326 86.1287 2
-15 8 3 86.5220 246.543 2
-15 8 2-240.692 333.792 7
-15 8 2 242.438 378.612 2
-15 8 1 9.48027 279.156 2
-15 8 1-95.9231 217.918 7
-15 8 0 124.391 334.027 2
-15 7 4 172.829 204.962 7
-15 7 3 57.6646 209.204 2
-15 7 3 30.4097 103.806 7
-15 7 2 317.729 332.380 2
-15 7 2-16.0551 123.289 7
-15 7 1 380.976 611.093 2
-15 7 1 32.8543 100.707 7
-15 7 0 287.827 548.561 2
-15 7 -1-98.8030 136.921 2
-15 6 5 64.6738 251.029 7
-15 6 4 246.836 345.272 7
-15 6 3 382.458 430.513 2
-15 6 3 187.122 262.978 7
-15 6 2-19.3106 206.375 2
-15 6 2-84.6355 186.784 7
-15 6 1 380.294 506.014 2
-15 6 0 602.200 654.832 2
-15 6 -1 36.1300 411.117 2
-15 6 -2 448.329 627.645 2
15 -6 5 427.184 522.026 8
-15 5 6 538.435 458.682 7
-15 5 5 470.973 402.163 7
-15 5 4 61.8999 122.611 7
-15 5 3 345.053 437.009 2
-15 5 3 42.8669 120.052 7
-15 5 2 368.844 715.814 2
-15 5 2-136.150 294.258 3
-15 5 1 402.846 490.731 2
-15 5 1 102.964 211.314 3
-15 5 0-80.1180 234.470 3
-15 5 0 478.859 701.112 2
-15 5 -1-108.500 85.0796 3
15 -5 4 28.5325 51.9467 8
15 -5 5-68.5402 185.297 8
-15 4 7 212.841 253.676 7
-15 4 6 141.050 248.699 7
-15 4 5 189.271 254.373 7
-15 4 3 338.404 323.704 3
-15 4 2 351.522 350.712 3
-15 4 2 153.205 396.829 2
-15 4 1 609.606 513.790 3
-15 4 1 727.481 697.290 2
-15 4 0 737.472 519.448 3
-15 4 -1 340.830 367.841 3
15 -4 4-37.5562 188.432 8
-15 3 7-8.03733 108.269 7
-15 3 6 475.194 394.983 7
-15 3 2 2383.35 979.514 3
-15 3 1 123.516 332.862 3
-15 3 0 762.044 604.818 3
-15 2 7-185.315 309.869 7
-15 0 6 622.674 527.094 6
-15 0 5 504.980 507.622 6
-15 0 4 116.784 234.796 6
-15 0 3-115.093 161.142 6
-15 0 2 28.1757 71.1935 6
-15 0 1 6.81878 160.549 6
-15 0 0 54.1012 206.719 6
-15 0 -1 1858.65 1148.70 6
0 0 0 0.00 0.00 0
TITL seyf223 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 10.671920 11.808860 14.090113 105.6973 94.0260 104.8154
ZERR 7.00 0.000544 0.000416 0.000654 0.0035 0.0040 0.0038
LATT 1
SFAC C H N O
UNIT 77.00 70.00 7.00 7.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 57762
_shelx_res_file
;
TITL seyf223_a.res in P-1
zl5018_att2.res
created by SHELXL-2018/3 at 21:40:55 on 10-Aug-2021
REM Old TITL seyf223 in P-1
REM SHELXT solution in P-1
REM R1 0.196, Rweak 0.014, Alpha 0.097, Orientation as input
REM Formula found by SHELXT: C66 N6 O24 Ge3
REM SIMU 0.001 0.002 1.7 O12 O10 N5 O11
REM DFIX 1.245 0.002 O11 N5
REM AFIX 7
REM AFIX 0
CELL 0.71073 10.67192 11.80886 14.090113 105.6973 94.026 104.8154
ZERR 1 0.000544 0.000416 0.000654 0.0035 0.004 0.0038
LATT 1
SFAC C H Co Ge N O
UNIT 60 50 2 1 10 24
EQIV $1 1-X,1-Y,1-Z
EQIV $2 1+X,1+Y,+Z
DFIX 0.84 O8 H8a O8 H8b O9 H9a O9 H9b
DFIX 1.36 H8a H8b H9a H9b
DFIX 1.95 H9a O5_$1
SADI N5 O10 N5 O11 N5 O12 N5B O10B N5B O11B N5B O12B
SIMU 0.01 0.02 2 O10 > O12B N5 N5B
DANG 2.2 0.004 O10B O11B
L.S. 14
PLAN 11
SIZE 0.5 0.4 0.2
TEMP 20.85
CONF
HTAB O9 O5_$1
HTAB O9 O10
HTAB O8 O2
HTAB O7 O10_$2
BOND $H
list 4
MORE -1
ABIN
fmap 2
ACTA
OMIT 0 55
OMIT 2 -2 1
OMIT 1 -2 3
OMIT -2 2 4
OMIT 1 -3 3
REM
REM
REM
WGHT 0.092000
FVAR 4.94024 0.68765
GE1 4 0.500000 1.000000 0.500000 10.50000 0.03492 0.03521 =
0.04415 0.01557 0.00636 0.01294
CO1 3 0.336632 0.619813 0.777460 11.00000 0.04905 0.04075 =
0.04167 0.01124 0.00333 0.01232
O1 6 0.517426 0.929796 0.606017 11.00000 0.04512 0.05287 =
0.04856 0.02501 0.01012 0.01864
O2 6 0.641534 0.821957 0.649978 11.00000 0.06197 0.06992 =
0.06459 0.04189 0.01210 0.03053
O3 6 0.671060 1.011019 0.490777 11.00000 0.04215 0.04262 =
0.05032 0.02299 0.00835 0.01535
O4 6 0.447025 0.834514 0.405215 11.00000 0.04097 0.04520 =
0.05943 0.01059 -0.00033 0.01661
O5 6 0.474247 0.662034 0.317853 11.00000 0.05899 0.04590 =
0.05405 0.00683 0.00047 0.01967
O6 6 0.822719 1.089449 0.707622 11.00000 0.06139 0.07958 =
0.07260 0.00097 0.01133 0.02247
O7 6 1.021158 1.093734 0.667820 11.00000 0.05153 0.11057 =
0.08375 -0.00092 -0.00775 0.01555
AFIX 147
H7A 2 1.046289 1.134511 0.726375 11.00000 -1.50000
AFIX 0
O8 6 0.533183 0.679634 0.761773 11.00000 0.04645 0.07179 =
0.06888 0.03493 -0.00013 0.00747
H8A 2 0.573564 0.717125 0.725227 11.00000 -1.50000
H8B 2 0.587816 0.654869 0.791157 11.00000 -1.50000
O9 6 0.374185 0.458064 0.790202 11.00000 0.07093 0.05057 =
0.07858 0.02540 0.02415 0.02467
H9A 2 0.415259 0.437162 0.744652 11.00000 -1.50000
H9B 2 0.305831 0.406746 0.788654 11.00000 -1.50000
PART 1
O10 6 0.163364 0.277783 0.815035 21.00000 0.09310 0.07973 =
0.06110 0.02586 -0.01291 0.01923
PART 2
O10B 6 0.185647 0.285057 0.841252 -21.00000 0.15736 0.07700 =
0.06975 0.03363 -0.00851 0.00867
PART 1
O11 6 0.194252 0.385015 0.976827 21.00000 0.21228 0.09287 =
0.09051 0.01150 -0.00333 0.00195
PART 2
O11B 6 0.287115 0.340031 0.995256 -21.00000 0.17520 0.08770 =
0.15858 0.01534 -0.01501 0.00008
PART 1
O12 6 0.051685 0.200541 0.918254 21.00000 0.16903 0.15271 =
0.12298 0.05317 0.03477 -0.01637
PART 2
O12B 6 0.072141 0.303717 0.973384 -21.00000 0.16746 0.14147 =
0.12208 0.02460 0.05752 0.01139
PART 0
N1 5 0.316700 0.799407 0.794587 11.00000 0.04345 0.04835 =
0.04502 0.01429 0.00614 0.01243
N2 5 0.362580 0.694331 0.934954 11.00000 0.06122 0.04977 =
0.04391 0.01854 0.00627 0.01711
N3 5 0.130487 0.529568 0.765296 11.00000 0.04773 0.04932 =
0.04929 0.01963 0.00878 0.01284
N4 5 0.277814 0.544027 0.618133 11.00000 0.04851 0.04366 =
0.04345 0.01255 0.00073 0.01059
PART 1
N5 5 0.135091 0.288321 0.904118 21.00000 0.15129 0.08678 =
0.07018 0.03577 0.00096 0.02868
PART 2
N5B 5 0.180385 0.319165 0.935871 -21.00000 0.16450 0.10356 =
0.09162 0.03647 0.01481 0.01244
PART 0
C1 1 0.617874 0.886267 0.600279 11.00000 0.03992 0.04076 =
0.05366 0.01509 0.00126 0.01257
C2 1 0.700173 0.912965 0.520502 11.00000 0.03426 0.04201 =
0.04845 0.01635 0.00525 0.01760
C3 1 0.658719 0.797588 0.431188 11.00000 0.04057 0.05041 =
0.04971 0.01780 0.00823 0.01764
AFIX 23
H3A 2 0.715808 0.809487 0.381935 11.00000 -1.20000
H3B 2 0.672611 0.729839 0.452798 11.00000 -1.20000
AFIX 0
C4 1 0.517438 0.761043 0.380954 11.00000 0.04488 0.03190 =
0.04052 0.00896 0.00275 0.01226
C5 1 0.846027 0.946873 0.556872 11.00000 0.04083 0.05561 =
0.05887 0.01222 -0.00309 0.01810
AFIX 23
H5A 2 0.867066 0.874970 0.566046 11.00000 -1.20000
H5B 2 0.893737 0.970051 0.505709 11.00000 -1.20000
AFIX 0
C6 1 0.892506 1.050042 0.652869 11.00000 0.05124 0.06532 =
0.06573 0.01363 -0.00528 0.01432
C7 1 0.301706 0.852116 0.724665 11.00000 0.05077 0.06292 =
0.05781 0.03345 0.00598 0.01655
AFIX 43
H7 2 0.299949 0.808312 0.658670 11.00000 -1.20000
AFIX 0
C8 1 0.288605 0.968514 0.744913 11.00000 0.08016 0.08878 =
0.09277 0.06099 0.02312 0.03835
AFIX 43
H8 2 0.277307 1.002198 0.693535 11.00000 -1.20000
AFIX 0
C9 1 0.292378 1.033787 0.841069 11.00000 0.10199 0.06712 =
0.09830 0.04236 0.03125 0.04697
AFIX 43
H9 2 0.282433 1.112360 0.855452 11.00000 -1.20000
AFIX 0
C10 1 0.311020 0.984305 0.918629 11.00000 0.07876 0.05594 =
0.07876 0.01830 0.01887 0.03069
C11 1 0.323136 0.863670 0.890891 11.00000 0.04996 0.04526 =
0.05215 0.01021 0.00627 0.01578
C12 1 0.317650 1.045997 1.020572 11.00000 0.12631 0.06369 =
0.08451 0.00583 0.02357 0.04156
AFIX 43
H12 2 0.309794 1.125379 1.039407 11.00000 -1.20000
AFIX 0
C13 1 0.335881 0.989351 1.093681 11.00000 0.11038 0.07969 =
0.06237 -0.00446 0.01985 0.03022
AFIX 43
H13 2 0.337511 1.030144 1.160419 11.00000 -1.20000
AFIX 0
C14 1 0.351949 0.869160 1.065878 11.00000 0.07412 0.06474 =
0.05527 0.01342 0.00508 0.01603
C15 1 0.346272 0.807382 0.966789 11.00000 0.05233 0.04747 =
0.04111 0.01187 0.00393 0.00829
C16 1 0.376223 0.810652 1.137102 11.00000 0.07411 0.09559 =
0.04976 0.01598 0.00433 0.01642
AFIX 43
H16 2 0.379325 0.848450 1.204675 11.00000 -1.20000
AFIX 0
C17 1 0.395290 0.696112 1.104473 11.00000 0.08091 0.10717 =
0.05768 0.04298 0.00215 0.02636
AFIX 43
H17 2 0.412778 0.655870 1.149965 11.00000 -1.20000
AFIX 0
C18 1 0.388191 0.642020 1.004054 11.00000 0.08371 0.07668 =
0.05038 0.02464 -0.00164 0.02983
AFIX 43
H18 2 0.401944 0.564997 0.983189 11.00000 -1.20000
AFIX 0
C19 1 0.058076 0.525290 0.836655 11.00000 0.05697 0.06333 =
0.06762 0.02377 0.01478 0.01488
AFIX 43
H19 2 0.093641 0.575016 0.901218 11.00000 -1.20000
AFIX 0
C20 1 -0.068399 0.450011 0.819470 11.00000 0.05863 0.07874 =
0.08350 0.03817 0.02405 0.01927
AFIX 43
H20 2 -0.116577 0.450418 0.871997 11.00000 -1.20000
AFIX 0
C21 1 -0.122980 0.375706 0.727111 11.00000 0.04387 0.06617 =
0.09968 0.04391 0.01335 0.00767
AFIX 43
H21 2 -0.208339 0.324658 0.715527 11.00000 -1.20000
AFIX 0
C22 1 -0.048841 0.376618 0.648624 11.00000 0.04407 0.04582 =
0.07266 0.02617 -0.00045 0.01194
C23 1 0.078071 0.457161 0.671465 11.00000 0.04000 0.03842 =
0.05661 0.01892 0.00010 0.01314
C24 1 -0.097098 0.301290 0.546126 11.00000 0.04685 0.04875 =
0.08867 0.02075 -0.01330 0.00446
AFIX 43
H24 2 -0.180876 0.246614 0.530428 11.00000 -1.20000
AFIX 0
C25 1 -0.023820 0.308926 0.474176 11.00000 0.06471 0.05092 =
0.06211 0.00662 -0.01749 0.01307
AFIX 43
H25 2 -0.057055 0.259283 0.409219 11.00000 -1.20000
AFIX 0
C26 1 0.105483 0.392468 0.495290 11.00000 0.05530 0.04257 =
0.05077 0.01290 -0.01023 0.01357
C27 1 0.156121 0.464527 0.592874 11.00000 0.04294 0.03985 =
0.04953 0.01668 -0.00257 0.01329
C28 1 0.184526 0.407295 0.422478 11.00000 0.06526 0.05801 =
0.04714 0.00588 -0.00900 0.01987
AFIX 43
H28 2 0.154207 0.361152 0.356240 11.00000 -1.20000
AFIX 0
C29 1 0.302571 0.486821 0.447307 11.00000 0.07842 0.07026 =
0.04972 0.02124 0.01441 0.02644
AFIX 43
H29 2 0.355017 0.497089 0.398522 11.00000 -1.20000
AFIX 0
C30 1 0.347943 0.554643 0.545761 11.00000 0.05412 0.05897 =
0.04784 0.01395 0.00999 0.00826
AFIX 43
H30 2 0.431305 0.610072 0.561765 11.00000 -1.20000
AFIX 0
HKLF 4
REM seyf223_a.res in P-1
REM wR2 = 0.1915, GooF = S = 0.981, Restrained GooF = 0.989 for all data
REM R1 = 0.0683 for 4949 Fo > 4sig(Fo) and 0.0917 for all 7497 data
REM 489 parameters refined using 131 restraints
END
WGHT 0.0918 0.0000
REM Highest difference peak 1.094, deepest hole -0.870, 1-sigma level 0.097
Q1 1 0.6804 0.5746 0.8291 11.00000 0.05 1.09
Q2 1 0.5127 1.0060 0.4341 11.00000 0.05 0.92
Q3 1 0.2828 0.3549 1.0992 11.00000 0.05 0.82
Q4 1 0.2531 0.3421 1.0809 11.00000 0.05 0.79
Q5 1 0.3485 0.6213 0.7139 11.00000 0.05 0.71
Q6 1 0.3202 0.6168 0.8464 11.00000 0.05 0.66
Q7 1 0.6159 1.0374 0.5160 11.00000 0.05 0.52
Q8 1 0.2195 0.5786 0.7644 11.00000 0.05 0.51
Q9 1 0.4248 0.6835 0.7977 11.00000 0.05 0.46
Q10 1 0.4190 0.9270 0.4681 11.00000 0.05 0.42
Q11 1 0.5022 0.9032 0.5163 11.00000 0.05 0.42
;
_shelx_res_checksum 32727
_shelx_fab_file
;
-13 -1 1 0.4319 0.0094
-13 -1 2 0.3762 0.0097
-13 -1 3 -0.7407 0.0080
-13 -1 4 -0.6513 -0.0256
-13 -1 5 0.3170 -0.0200
-13 0 1 0.6193 -0.0132
-13 0 2 0.1889 -0.0036
-13 0 3 -0.3191 -0.0013
-13 0 4 0.1618 -0.0105
-13 0 5 0.3410 -0.0001
-13 0 6 -0.2686 -0.0090
-13 1 1 0.8424 0.0003
-13 1 2 -0.4130 0.0202
-13 1 3 -0.7142 0.0086
-13 1 4 0.2080 -0.0029
-13 1 5 0.4583 -0.0114
-13 1 6 -0.0924 -0.0224
-13 1 7 -0.1521 0.0033
-13 2 1 -0.5458 0.0158
-13 2 2 -1.0272 0.0061
-13 2 3 0.4011 -0.0045
-13 2 4 1.5182 -0.0071
-13 2 5 0.5296 -0.0175
-13 2 6 -0.6584 -0.0100
-13 2 7 -0.3677 0.0182
-13 3 1 -0.3923 -0.0067
-13 3 2 0.4941 -0.0013
-13 3 3 1.4691 0.0080
-13 3 4 0.5345 -0.0004
-13 3 5 -1.0608 -0.0128
-13 3 6 -0.7961 -0.0043
-13 3 7 0.3587 0.0054
-13 4 1 0.1495 0.0006
-13 4 2 0.4840 0.0141
-13 4 3 0.1366 0.0113
-13 4 4 -0.7320 -0.0074
-13 4 5 -0.4632 -0.0170
-13 4 6 0.5212 -0.0109
-13 4 7 0.2834 0.0056
-13 5 1 -0.0958 0.0030
-13 5 2 -0.0581 0.0146
-13 5 3 -0.2537 0.0058
-13 5 4 -0.0417 -0.0066
-13 5 5 0.3010 -0.0119
-13 5 6 -0.1851 -0.0004
-13 6 1 0.0458 0.0145
-13 6 2 -0.3610 0.0188
-13 6 3 -0.1978 0.0062
-13 6 4 -0.0113 -0.0021
-13 6 5 -0.3800 -0.0097
-13 7 1 -0.7125 0.0179
-13 7 2 -0.5962 0.0062
-13 7 3 -0.0227 0.0012
-13 7 4 -0.0322 -0.0057
-13 8 1 -0.5087 0.0046
-13 8 2 0.1505 -0.0006
-12 -4 3 0.1540 -0.0034
-12 -4 4 0.1064 0.0110
-12 -3 1 -0.3251 0.0006
-12 -3 2 0.5285 -0.0097
-12 -3 3 0.6649 0.0072
-12 -3 4 -0.2682 0.0033
-12 -3 5 -0.8290 -0.0224
-12 -3 6 -0.5927 0.0050
-12 -3 7 0.1264 0.0221
-12 -2 1 0.2783 0.0096
-12 -2 2 0.5221 0.0063
-12 -2 3 -0.4080 0.0089
-12 -2 4 -0.8405 -0.0120
-12 -2 5 -0.0208 -0.0177
-12 -2 6 0.6238 0.0066
-12 -2 7 0.5088 0.0004
-12 -2 8 0.0171 -0.0002
-12 -2 9 -0.3965 0.0124
-12 -1 1 0.2030 0.0080
-12 -1 2 0.2764 -0.0063
-12 -1 3 -0.1549 -0.0028
-12 -1 4 0.2175 -0.0131
-12 -1 5 0.4616 -0.0094
-12 -1 6 -0.2166 0.0009
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12 -10 3 0.3591 -0.0063
12 -10 4 -0.1209 0.0094
12 -10 5 0.2935 0.0083
12 -9 0 0.0601 -0.0290
12 -9 1 0.8525 -0.0204
12 -9 2 0.3322 0.0090
12 -9 3 -1.0853 0.0118
12 -9 4 -0.5502 0.0103
12 -9 5 0.9514 -0.0115
12 -9 6 0.4674 -0.0187
12 -8 0 0.2249 -0.0209
12 -8 1 -0.1005 0.0064
12 -8 2 -1.3804 0.0074
12 -8 3 -0.9566 -0.0063
12 -8 4 1.2824 0.0016
12 -8 5 1.3012 -0.0088
12 -8 6 -0.6819 -0.0019
12 -8 7 -0.9154 0.0118
12 -7 0 -0.4782 -0.0111
12 -7 1 -0.6580 -0.0028
12 -7 2 -0.5941 -0.0143
12 -7 3 0.8280 0.0041
12 -7 4 1.2382 0.0149
12 -7 5 -0.4639 -0.0095
12 -7 6 -1.0457 0.0015
12 -7 7 0.0671 0.0040
12 -6 0 0.2066 -0.0115
12 -6 1 -0.1659 -0.0037
12 -6 2 -0.1782 0.0030
12 -6 3 0.3469 0.0190
12 -6 4 0.0271 -0.0018
12 -6 5 -0.3215 -0.0111
12 -6 6 0.2626 0.0154
12 -6 7 0.3679 -0.0028
12 -6 8 -0.0940 -0.0181
12 -5 0 -0.2717 0.0046
12 -5 1 -0.7691 0.0052
12 -5 2 -0.1586 0.0060
12 -5 3 0.5507 0.0064
12 -5 4 0.5788 -0.0050
12 -5 5 0.4324 0.0070
12 -5 6 0.1563 0.0097
12 -5 7 -0.2177 -0.0171
12 -5 8 -0.0857 -0.0054
12 -4 0 -0.5148 0.0079
12 -4 1 0.1547 0.0009
12 -4 2 0.6853 0.0059
12 -4 3 0.6658 0.0058
12 -4 4 0.3853 -0.0052
12 -4 5 0.0407 -0.0037
12 -4 6 -0.1508 -0.0044
12 -4 7 0.0487 -0.0095
12 -3 0 0.3048 0.0034
12 -3 1 0.3753 -0.0017
12 -3 2 0.2304 -0.0000
12 -3 3 0.3377 -0.0082
12 -3 4 0.2889 -0.0155
12 -3 5 0.1209 -0.0035
12 -3 6 0.3159 0.0044
12 -3 7 0.5095 -0.0082
12 -2 0 0.1198 -0.0080
12 -2 1 0.3589 -0.0099
12 -2 2 0.4758 -0.0037
12 -2 3 0.4081 -0.0028
12 -2 4 0.2063 -0.0052
12 -2 5 0.3945 0.0051
12 -2 6 0.4799 0.0076
12 -1 0 1.0355 -0.0012
12 -1 1 0.5173 -0.0015
12 -1 2 -0.0944 0.0086
12 -1 3 -0.0322 0.0031
12 -1 4 0.3703 -0.0035
12 -1 5 0.2892 0.0133
12 -1 6 -0.5899 0.0121
12 0 0 0.2869 -0.0052
12 0 1 -0.6736 -0.0064
12 0 2 -0.2138 0.0133
12 0 3 0.4558 0.0075
12 0 4 0.1121 0.0075
12 0 5 -0.7698 0.0157
12 1 0 -0.4615 -0.0222
12 1 1 -0.1594 0.0128
12 1 2 0.4406 0.0308
12 1 3 0.0456 0.0069
12 1 4 -0.5800 0.0021
12 2 0 -0.1803 0.0039
12 2 1 0.1106 0.0283
12 2 2 0.1812 0.0114
12 3 0 -0.1741 0.0013
13 -8 0 -0.5216 -0.0047
13 -8 1 -0.2878 0.0056
13 -8 2 -0.6431 -0.0092
13 -8 3 -0.0012 -0.0102
13 -7 0 0.0310 -0.0072
13 -7 1 0.0260 -0.0046
13 -7 2 -0.4309 -0.0112
13 -7 3 0.2741 0.0115
13 -7 4 0.6647 0.0015
13 -6 0 0.0675 0.0039
13 -6 1 -0.6145 -0.0021
13 -6 2 -0.4128 -0.0003
13 -6 3 0.6064 0.0051
13 -6 4 0.6161 -0.0233
13 -6 5 0.0144 -0.0124
13 -5 0 -0.3732 0.0014
13 -5 1 -0.1658 -0.0066
13 -5 2 0.5114 0.0040
13 -5 3 0.7622 0.0021
13 -5 4 0.4328 -0.0093
13 -5 5 0.0840 0.0095
13 -4 0 0.1181 0.0033
13 -4 1 0.2432 0.0068
13 -4 2 0.2472 0.0094
13 -4 3 0.4355 -0.0086
13 -4 4 0.4070 -0.0193
13 -3 0 -0.2464 0.0013
13 -3 1 0.0688 -0.0059
13 -3 2 0.4457 -0.0145
13 -3 3 0.6158 -0.0199
13 -3 4 -0.0158 -0.0139
13 -2 0 0.5638 -0.0123
13 -2 1 0.7038 -0.0082
13 -2 2 0.3461 -0.0012
13 -2 3 -0.0460 0.0010
13 -1 0 0.8364 0.0107
13 -1 1 -0.1403 0.0011
13 -1 2 -0.3541 0.0040
13 0 0 -0.1407 -0.0121
13 0 1 -0.5812 -0.0123
0 0 0 0.0 0.0
;
_shelx_fab_checksum 76212
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge Ge1 0.500000 1.000000 0.500000 0.03675(17) Uani d 1 . .
Co Co1 0.33663(5) 0.61981(4) 0.77746(4) 0.04432(18) Uani d 1 . .
O O1 0.5174(3) 0.9298(2) 0.6060(2) 0.0458(6) Uani d 1 . .
O O2 0.6415(3) 0.8220(3) 0.6500(2) 0.0586(8) Uani d 1 . .
O O3 0.6711(2) 1.0110(2) 0.4908(2) 0.0425(6) Uani d 1 . .
O O4 0.4470(3) 0.8345(2) 0.4052(2) 0.0491(7) Uani d 1 . .
O O5 0.4742(3) 0.6620(2) 0.3179(2) 0.0542(7) Uani d 1 . .
O O6 0.8227(3) 1.0894(3) 0.7076(3) 0.0752(10) Uani d 1 . .
O O7 1.0212(3) 1.0937(4) 0.6678(3) 0.0905(12) Uani d 1 . .
H H7A 1.046289 1.134511 0.726375 0.136 Uiso calc 1 . .
O O8 0.5332(3) 0.6796(3) 0.7618(3) 0.0618(8) Uani d 1 . .
H H8A 0.574(5) 0.717(5) 0.725(4) 0.093 Uiso d 1 . .
H H8B 0.588(4) 0.655(5) 0.791(4) 0.093 Uiso d 1 . .
O O9 0.3742(4) 0.4581(3) 0.7902(3) 0.0634(8) Uani d 1 . .
H H9A 0.415(4) 0.437(4) 0.745(3) 0.095 Uiso d 1 . .
H H9B 0.306(3) 0.407(4) 0.789(4) 0.095 Uiso d 1 . .
O O10 0.1634(11) 0.2778(14) 0.8150(6) 0.079(2) Uani d 0.688(9) A 1
O O10B 0.186(3) 0.285(3) 0.8413(15) 0.105(6) Uani d 0.312(9) A 2
O O11 0.1943(13) 0.3850(8) 0.9768(7) 0.145(4) Uani d 0.688(9) A 1
O O11B 0.287(2) 0.3400(17) 0.9953(13) 0.154(6) Uani d 0.312(9) A 2
O O12 0.0517(10) 0.2005(10) 0.9183(8) 0.157(4) Uani d 0.688(9) A 1
O O12B 0.072(2) 0.304(2) 0.9734(17) 0.151(5) Uani d 0.312(9) A 2
N N1 0.3167(3) 0.7994(3) 0.7946(2) 0.0457(7) Uani d 1 . .
N N2 0.3626(4) 0.6943(3) 0.9350(2) 0.0506(8) Uani d 1 . .
N N3 0.1305(3) 0.5296(3) 0.7653(3) 0.0479(8) Uani d 1 . .
N N4 0.2778(3) 0.5440(3) 0.6181(2) 0.0461(8) Uani d 1 . .
N N5 0.1351(12) 0.2883(9) 0.9041(7) 0.102(3) Uani d 0.688(9) A 1
N N5B 0.180(2) 0.319(3) 0.9359(18) 0.124(4) Uani d 0.312(9) A 2
C C1 0.6179(4) 0.8863(3) 0.6003(3) 0.0447(9) Uani d 1 . .
C C2 0.7002(4) 0.9130(3) 0.5205(3) 0.0397(8) Uani d 1 . .
C C3 0.6587(4) 0.7976(4) 0.4312(3) 0.0454(9) Uani d 1 . .
H H3A 0.715808 0.809487 0.381935 0.054 Uiso calc 1 . .
H H3B 0.672611 0.729839 0.452798 0.054 Uiso calc 1 . .
C C4 0.5174(4) 0.7610(3) 0.3810(3) 0.0394(8) Uani d 1 . .
C C5 0.8460(4) 0.9469(4) 0.5569(3) 0.0525(10) Uani d 1 . .
H H5A 0.867066 0.874970 0.566046 0.063 Uiso calc 1 . .
H H5B 0.893737 0.970051 0.505709 0.063 Uiso calc 1 . .
C C6 0.8925(5) 1.0500(4) 0.6529(4) 0.0632(12) Uani d 1 . .
C C7 0.3017(4) 0.8521(4) 0.7247(3) 0.0541(10) Uani d 1 . .
H H7 0.299949 0.808312 0.658670 0.065 Uiso calc 1 . .
C C8 0.2886(5) 0.9685(5) 0.7449(5) 0.0770(16) Uani d 1 . .
H H8 0.277307 1.002198 0.693535 0.092 Uiso calc 1 . .
C C9 0.2924(6) 1.0338(5) 0.8411(5) 0.0803(17) Uani d 1 . .
H H9 0.282433 1.112360 0.855452 0.096 Uiso calc 1 . .
C C10 0.3110(6) 0.9843(4) 0.9186(4) 0.0690(14) Uani d 1 . .
C C11 0.3231(4) 0.8637(4) 0.8909(3) 0.0497(10) Uani d 1 . .
C C12 0.3176(7) 1.0460(5) 1.0206(5) 0.092(2) Uani d 1 . .
H H12 0.309794 1.125379 1.039407 0.110 Uiso calc 1 . .
C C13 0.3359(7) 0.9894(5) 1.0937(4) 0.0885(18) Uani d 1 . .
H H13 0.337511 1.030144 1.160419 0.106 Uiso calc 1 . .
C C14 0.3519(5) 0.8692(4) 1.0659(4) 0.0666(13) Uani d 1 . .
C C15 0.3463(4) 0.8074(4) 0.9668(3) 0.0486(9) Uani d 1 . .
C C16 0.3762(6) 0.8107(5) 1.1371(4) 0.0761(15) Uani d 1 . .
H H16 0.379325 0.848450 1.204675 0.091 Uiso calc 1 . .
C C17 0.3953(6) 0.6961(6) 1.1045(4) 0.0787(15) Uani d 1 . .
H H17 0.412778 0.655870 1.149965 0.094 Uiso calc 1 . .
C C18 0.3882(5) 0.6420(5) 1.0041(4) 0.0684(13) Uani d 1 . .
H H18 0.401944 0.564997 0.983189 0.082 Uiso calc 1 . .
C C19 0.0581(5) 0.5253(4) 0.8367(4) 0.0620(12) Uani d 1 . .
H H19 0.093641 0.575016 0.901218 0.074 Uiso calc 1 . .
C C20 -0.0684(5) 0.4500(5) 0.8195(5) 0.0702(13) Uani d 1 . .
H H20 -0.116577 0.450418 0.871997 0.084 Uiso calc 1 . .
C C21 -0.1230(5) 0.3757(5) 0.7271(5) 0.0674(13) Uani d 1 . .
H H21 -0.208339 0.324658 0.715527 0.081 Uiso calc 1 . .
C C22 -0.0488(4) 0.3766(4) 0.6486(4) 0.0531(10) Uani d 1 . .
C C23 0.0781(4) 0.4572(3) 0.6715(3) 0.0440(9) Uani d 1 . .
C C24 -0.0971(5) 0.3013(4) 0.5461(4) 0.0644(13) Uani d 1 . .
H H24 -0.180876 0.246614 0.530428 0.077 Uiso calc 1 . .
C C25 -0.0238(5) 0.3089(4) 0.4742(4) 0.0634(12) Uani d 1 . .
H H25 -0.057055 0.259283 0.409219 0.076 Uiso calc 1 . .
C C26 0.1055(4) 0.3925(4) 0.4953(3) 0.0508(10) Uani d 1 . .
C C27 0.1561(4) 0.4645(3) 0.5929(3) 0.0436(9) Uani d 1 . .
C C28 0.1845(5) 0.4073(4) 0.4225(4) 0.0593(12) Uani d 1 . .
H H28 0.154207 0.361152 0.356240 0.071 Uiso calc 1 . .
C C29 0.3026(5) 0.4868(4) 0.4473(4) 0.0642(12) Uani d 1 . .
H H29 0.355017 0.497089 0.398522 0.077 Uiso calc 1 . .
C C30 0.3479(5) 0.5546(4) 0.5458(3) 0.0555(10) Uani d 1 . .
H H30 0.431305 0.610072 0.561765 0.067 Uiso calc 1 . .
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
Ge1 0.0349(3) 0.0352(3) 0.0442(3) 0.0129(2) 0.0064(2) 0.0156(2)
Co1 0.0491(3) 0.0407(3) 0.0417(3) 0.0123(2) 0.0033(2) 0.0112(2)
O1 0.0451(15) 0.0529(15) 0.0486(16) 0.0186(13) 0.0101(13) 0.0250(12)
O2 0.0620(19) 0.0699(19) 0.065(2) 0.0305(16) 0.0121(16) 0.0419(16)
O3 0.0422(15) 0.0426(14) 0.0503(16) 0.0154(12) 0.0083(12) 0.0230(12)
O4 0.0410(14) 0.0452(15) 0.0594(18) 0.0166(12) -0.0003(13) 0.0106(12)
O5 0.0590(18) 0.0459(15) 0.0540(18) 0.0197(14) 0.0005(14) 0.0068(13)
O6 0.061(2) 0.080(2) 0.073(2) 0.0225(18) 0.0113(19) 0.0010(18)
O7 0.052(2) 0.111(3) 0.084(3) 0.016(2) -0.008(2) -0.001(2)
O8 0.0465(18) 0.072(2) 0.069(2) 0.0075(16) -0.0001(16) 0.0349(16)
O9 0.071(2) 0.0506(17) 0.079(2) 0.0247(16) 0.0242(19) 0.0254(16)
O10 0.093(5) 0.080(4) 0.061(4) 0.019(4) -0.013(4) 0.026(4)
O10B 0.157(11) 0.077(7) 0.070(9) 0.009(9) -0.009(9) 0.034(8)
O11 0.212(9) 0.093(5) 0.091(5) 0.002(5) -0.003(6) 0.012(4)
O11B 0.175(12) 0.088(9) 0.159(11) 0.000(9) -0.015(10) 0.015(8)
O12 0.169(7) 0.153(7) 0.123(7) -0.016(6) 0.035(6) 0.053(6)
O12B 0.167(10) 0.141(10) 0.122(9) 0.011(9) 0.058(8) 0.025(8)
N1 0.0435(18) 0.0484(18) 0.0450(19) 0.0124(15) 0.0061(15) 0.0143(14)
N2 0.061(2) 0.0498(19) 0.044(2) 0.0171(17) 0.0063(17) 0.0185(15)
N3 0.0477(19) 0.0493(18) 0.049(2) 0.0128(15) 0.0088(16) 0.0196(15)
N4 0.0485(19) 0.0437(17) 0.0434(19) 0.0106(15) 0.0007(15) 0.0125(13)
N5 0.151(7) 0.087(5) 0.070(5) 0.029(5) 0.001(5) 0.036(4)
N5B 0.164(8) 0.104(7) 0.092(8) 0.012(7) 0.015(7) 0.036(7)
C1 0.040(2) 0.041(2) 0.054(2) 0.0126(17) 0.0013(18) 0.0151(17)
C2 0.0343(18) 0.0420(19) 0.048(2) 0.0176(16) 0.0053(16) 0.0163(16)
C3 0.041(2) 0.050(2) 0.050(2) 0.0176(18) 0.0082(18) 0.0178(17)
C4 0.045(2) 0.0319(17) 0.041(2) 0.0123(16) 0.0027(16) 0.0090(14)
C5 0.041(2) 0.056(2) 0.059(3) 0.0181(19) -0.0031(19) 0.0122(19)
C6 0.051(3) 0.065(3) 0.066(3) 0.014(2) -0.005(2) 0.014(2)
C7 0.051(2) 0.063(3) 0.058(3) 0.017(2) 0.006(2) 0.033(2)
C8 0.080(4) 0.089(4) 0.093(4) 0.038(3) 0.023(3) 0.061(3)
C9 0.102(4) 0.067(3) 0.098(4) 0.047(3) 0.031(4) 0.042(3)
C10 0.079(4) 0.056(3) 0.079(4) 0.031(3) 0.019(3) 0.018(2)
C11 0.050(2) 0.045(2) 0.052(2) 0.0158(19) 0.0063(19) 0.0102(17)
C12 0.126(6) 0.064(3) 0.085(4) 0.042(4) 0.024(4) 0.006(3)
C13 0.110(5) 0.080(4) 0.062(4) 0.030(3) 0.020(3) -0.004(3)
C14 0.074(3) 0.065(3) 0.055(3) 0.016(3) 0.005(3) 0.013(2)
C15 0.052(2) 0.047(2) 0.041(2) 0.0083(18) 0.0039(18) 0.0119(16)
C16 0.074(3) 0.096(4) 0.050(3) 0.016(3) 0.004(3) 0.016(3)
C17 0.081(4) 0.107(4) 0.058(3) 0.026(3) 0.002(3) 0.043(3)
C18 0.084(4) 0.077(3) 0.050(3) 0.030(3) -0.002(3) 0.025(2)
C19 0.057(3) 0.063(3) 0.068(3) 0.015(2) 0.015(2) 0.024(2)
C20 0.059(3) 0.079(3) 0.083(4) 0.019(3) 0.024(3) 0.038(3)
C21 0.044(3) 0.066(3) 0.100(4) 0.008(2) 0.013(3) 0.044(3)
C22 0.044(2) 0.046(2) 0.073(3) 0.0119(18) 0.000(2) 0.026(2)
C23 0.040(2) 0.0384(19) 0.057(2) 0.0131(16) 0.0001(18) 0.0189(16)
C24 0.047(3) 0.049(2) 0.089(4) 0.004(2) -0.013(3) 0.021(2)
C25 0.065(3) 0.051(2) 0.062(3) 0.013(2) -0.017(2) 0.007(2)
C26 0.055(2) 0.043(2) 0.051(2) 0.0136(18) -0.010(2) 0.0129(17)
C27 0.043(2) 0.0398(19) 0.050(2) 0.0133(16) -0.0026(18) 0.0167(16)
C28 0.065(3) 0.058(3) 0.047(3) 0.020(2) -0.009(2) 0.0059(19)
C29 0.078(3) 0.070(3) 0.050(3) 0.026(3) 0.014(2) 0.021(2)
C30 0.054(3) 0.059(3) 0.048(3) 0.008(2) 0.010(2) 0.0139(19)
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'
Ge Ge 0.1547 1.8001 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ge1 O1 2_676 . 180.0 ?
O1 Ge1 O4 2_676 2_676 89.08(12) ?
O1 Ge1 O4 . 2_676 90.92(12) y
O1 Ge1 O4 2_676 . 90.92(12) ?
O1 Ge1 O4 . . 89.08(12) y
O3 Ge1 O1 . 2_676 92.43(11) y
O3 Ge1 O1 2_676 2_676 87.57(11) ?
O3 Ge1 O1 . . 87.58(11) y
O3 Ge1 O1 2_676 . 92.43(11) ?
O3 Ge1 O3 2_676 . 180.0 ?
O3 Ge1 O4 2_676 2_676 90.60(11) ?
O3 Ge1 O4 . 2_676 89.40(11) y
O3 Ge1 O4 2_676 . 89.40(11) ?
O3 Ge1 O4 . . 90.60(11) y
O4 Ge1 O4 . 2_676 180.0 ?
O8 Co1 O9 . . 86.92(13) y
O8 Co1 N1 . . 90.75(13) y
O8 Co1 N2 . . 96.54(14) y
O8 Co1 N3 . . 168.28(14) ?
O8 Co1 N4 . . 92.07(14) y
O9 Co1 N1 . . 168.62(14) ?
O9 Co1 N2 . . 91.13(13) y
O9 Co1 N3 . . 88.06(13) y
O9 Co1 N4 . . 92.60(13) y
N1 Co1 N3 . . 96.18(12) y
N1 Co1 N4 . . 98.61(12) y
N2 Co1 N1 . . 78.06(12) y
N2 Co1 N3 . . 94.13(14) y
N2 Co1 N4 . . 170.78(13) ?
N3 Co1 N4 . . 77.58(13) y
C1 O1 Ge1 . . 109.6(2) ?
C2 O3 Ge1 . . 107.7(2) ?
C4 O4 Ge1 . . 127.8(3) ?
C6 O7 H7A . . 109.5 ?
Co1 O8 H8A . . 134(3) ?
Co1 O8 H8B . . 118(3) ?
H8A O8 H8B . . 107(3) ?
Co1 O9 H9A . . 106(3) ?
Co1 O9 H9B . . 110(4) ?
H9A O9 H9B . . 114(3) ?
C7 N1 Co1 . . 128.3(3) ?
C7 N1 C11 . . 118.9(4) ?
C11 N1 Co1 . . 112.8(3) ?
C15 N2 Co1 . . 114.3(3) ?
C18 N2 Co1 . . 128.2(3) ?
C18 N2 C15 . . 117.5(4) ?
C19 N3 Co1 . . 128.8(3) ?
C19 N3 C23 . . 118.5(4) ?
C23 N3 Co1 . . 112.2(3) ?
C27 N4 Co1 . . 112.8(3) ?
C30 N4 Co1 . . 129.2(3) ?
C30 N4 C27 . . 117.6(4) ?
O11 N5 O10 . . 120.7(11) ?
O12 N5 O10 . . 118.2(10) ?
O12 N5 O11 . . 121.1(10) ?
O10B N5B O12B . . 124(3) ?
O11B N5B O10B . . 116.8(15) ?
O11B N5B O12B . . 117(2) ?
O1 C1 C2 . . 115.1(3) ?
O2 C1 O1 . . 123.4(4) ?
O2 C1 C2 . . 121.4(3) ?
O3 C2 C1 . . 109.2(3) ?
O3 C2 C3 . . 108.5(3) ?
O3 C2 C5 . . 109.4(3) ?
C3 C2 C1 . . 106.9(3) ?
C5 C2 C1 . . 112.1(3) ?
C5 C2 C3 . . 110.6(3) ?
C2 C3 H3A . . 108.3 ?
C2 C3 H3B . . 108.3 ?
H3A C3 H3B . . 107.4 ?
C4 C3 C2 . . 115.8(3) ?
C4 C3 H3A . . 108.3 ?
C4 C3 H3B . . 108.3 ?
O4 C4 C3 . . 119.9(3) ?
O5 C4 O4 . . 121.5(4) ?
O5 C4 C3 . . 118.6(3) ?
C2 C5 H5A . . 108.7 ?
C2 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
C6 C5 C2 . . 114.2(3) ?
C6 C5 H5A . . 108.7 ?
C6 C5 H5B . . 108.7 ?
O6 C6 O7 . . 124.1(5) ?
O6 C6 C5 . . 125.0(4) ?
O7 C6 C5 . . 110.9(4) ?
N1 C7 H7 . . 118.5 ?
N1 C7 C8 . . 123.0(5) ?
C8 C7 H7 . . 118.5 ?
C7 C8 H8 . . 120.5 ?
C9 C8 C7 . . 119.0(5) ?
C9 C8 H8 . . 120.5 ?
C8 C9 H9 . . 119.6 ?
C8 C9 C10 . . 120.8(4) ?
C10 C9 H9 . . 119.6 ?
C9 C10 C11 . . 116.4(5) ?
C9 C10 C12 . . 124.6(5) ?
C12 C10 C11 . . 119.0(5) ?
N1 C11 C10 . . 121.9(4) ?
N1 C11 C15 . . 118.3(3) ?
C10 C11 C15 . . 119.8(4) ?
C10 C12 H12 . . 119.6 ?
C13 C12 C10 . . 120.9(5) ?
C13 C12 H12 . . 119.6 ?
C12 C13 H13 . . 120.0 ?
C12 C13 C14 . . 120.0(5) ?
C14 C13 H13 . . 120.0 ?
C15 C14 C13 . . 120.1(5) ?
C15 C14 C16 . . 117.9(4) ?
C16 C14 C13 . . 122.0(5) ?
N2 C15 C11 . . 116.4(4) ?
N2 C15 C14 . . 123.4(4) ?
C14 C15 C11 . . 120.2(4) ?
C14 C16 H16 . . 120.7 ?
C17 C16 C14 . . 118.5(5) ?
C17 C16 H16 . . 120.7 ?
C16 C17 H17 . . 120.3 ?
C18 C17 C16 . . 119.3(5) ?
C18 C17 H17 . . 120.3 ?
N2 C18 C17 . . 123.3(5) ?
N2 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
N3 C19 H19 . . 118.7 ?
N3 C19 C20 . . 122.5(5) ?
C20 C19 H19 . . 118.7 ?
C19 C20 H20 . . 119.7 ?
C21 C20 C19 . . 120.5(5) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 120.5 ?
C20 C21 C22 . . 118.9(4) ?
C22 C21 H21 . . 120.5 ?
C21 C22 C24 . . 124.0(4) ?
C23 C22 C21 . . 117.3(4) ?
C23 C22 C24 . . 118.7(4) ?
N3 C23 C22 . . 122.3(4) ?
N3 C23 C27 . . 118.4(3) ?
C22 C23 C27 . . 119.3(4) ?
C22 C24 H24 . . 119.3 ?
C25 C24 C22 . . 121.3(4) ?
C25 C24 H24 . . 119.3 ?
C24 C25 H25 . . 119.5 ?
C24 C25 C26 . . 121.0(4) ?
C26 C25 H25 . . 119.5 ?
C27 C26 C25 . . 119.4(4) ?
C27 C26 C28 . . 117.2(4) ?
C28 C26 C25 . . 123.4(4) ?
N4 C27 C23 . . 117.3(3) ?
N4 C27 C26 . . 122.4(4) ?
C26 C27 C23 . . 120.2(4) ?
C26 C28 H28 . . 119.9 ?
C29 C28 C26 . . 120.1(4) ?
C29 C28 H28 . . 119.9 ?
C28 C29 H29 . . 120.0 ?
C28 C29 C30 . . 119.9(5) ?
C30 C29 H29 . . 120.0 ?
N4 C30 C29 . . 122.7(4) ?
N4 C30 H30 . . 118.7 ?
C29 C30 H30 . . 118.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge1 O1 2_676 1.914(3) ?
Ge1 O1 . 1.914(3) y
Ge1 O3 2_676 1.813(2) ?
Ge1 O3 . 1.813(2) y
Ge1 O4 2_676 1.959(3) ?
Ge1 O4 . 1.959(3) y
Co1 O8 . 2.083(3) y
Co1 O9 . 2.100(3) y
Co1 N1 . 2.136(3) y
Co1 N2 . 2.123(3) y
Co1 N3 . 2.157(4) y
Co1 N4 . 2.159(3) y
O1 C1 . 1.301(4) ?
O2 C1 . 1.221(4) ?
O3 C2 . 1.429(4) ?
O4 C4 . 1.282(4) ?
O5 C4 . 1.214(4) ?
O6 C6 . 1.196(5) ?
O7 H7A . 0.8200 ?
O7 C6 . 1.317(6) ?
O8 H8A . 0.839(19) ?
O8 H8B . 0.846(19) ?
O9 H9A . 0.821(17) ?
O9 H9B . 0.815(19) ?
O10 N5 . 1.292(10) ?
O10B N5B . 1.294(14) ?
O11 N5 . 1.288(10) ?
O11B N5B . 1.292(14) ?
O12 N5 . 1.253(10) ?
O12B N5B . 1.295(14) ?
N1 C7 . 1.321(5) ?
N1 C11 . 1.351(5) ?
N2 C15 . 1.349(5) ?
N2 C18 . 1.334(5) ?
N3 C19 . 1.314(5) ?
N3 C23 . 1.353(5) ?
N4 C27 . 1.351(5) ?
N4 C30 . 1.321(5) ?
C1 C2 . 1.524(5) ?
C2 C3 . 1.524(5) ?
C2 C5 . 1.518(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 C4 . 1.521(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 C6 . 1.505(6) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.372(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.357(8) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.396(7) ?
C10 C11 . 1.414(6) ?
C10 C12 . 1.411(8) ?
C11 C15 . 1.442(6) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.399(9) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.425(7) ?
C14 C15 . 1.378(6) ?
C14 C16 . 1.408(7) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.378(7) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.374(7) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C19 C20 . 1.376(7) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.348(8) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.405(7) ?
C22 C23 . 1.399(6) ?
C22 C24 . 1.452(7) ?
C23 C27 . 1.440(5) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.331(7) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.433(7) ?
C26 C27 . 1.391(6) ?
C26 C28 . 1.392(6) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.322(7) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.381(6) ?
C30 H30 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O10 1_665 0.82 1.88 2.600(12) 145.7 yes
O8 H8A O2 . 0.839(19) 1.88(2) 2.709(4) 168(5) yes
O9 H9A O5 2_666 0.821(17) 1.958(18) 2.701(4) 150(4) yes
O9 H9B O10 . 0.815(19) 1.99(3) 2.789(15) 166(6) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ge1 O1 C1 O2 . . . . -169.8(3) ?
Ge1 O1 C1 C2 . . . . 5.7(4) ?
Ge1 O3 C2 C1 . . . . -32.7(3) ?
Ge1 O3 C2 C3 . . . . 83.5(3) ?
Ge1 O3 C2 C5 . . . . -155.8(3) ?
Ge1 O4 C4 O5 . . . . -177.0(3) ?
Ge1 O4 C4 C3 . . . . 2.6(5) ?
Co1 N1 C7 C8 . . . . 179.4(4) ?
Co1 N1 C11 C10 . . . . -179.4(4) ?
Co1 N1 C11 C15 . . . . 2.1(5) ?
Co1 N2 C15 C11 . . . . -4.1(5) ?
Co1 N2 C15 C14 . . . . 176.5(4) ?
Co1 N2 C18 C17 . . . . -175.9(4) ?
Co1 N3 C19 C20 . . . . -170.6(3) ?
Co1 N3 C23 C22 . . . . 170.9(3) ?
Co1 N3 C23 C27 . . . . -9.5(4) ?
Co1 N4 C27 C23 . . . . 9.6(4) ?
Co1 N4 C27 C26 . . . . -171.0(3) ?
Co1 N4 C30 C29 . . . . 170.5(3) ?
O1 Ge1 O3 C2 2_676 . . . -149.9(2) ?
O1 Ge1 O3 C2 . . . . 30.1(2) ?
O1 C1 C2 O3 . . . . 17.6(4) ?
O1 C1 C2 C3 . . . . -99.6(4) ?
O1 C1 C2 C5 . . . . 139.1(3) ?
O2 C1 C2 O3 . . . . -166.8(4) ?
O2 C1 C2 C3 . . . . 76.0(5) ?
O2 C1 C2 C5 . . . . -45.3(5) ?
O3 C2 C3 C4 . . . . -54.0(4) ?
O3 C2 C5 C6 . . . . 68.0(5) ?
O4 Ge1 O3 C2 . . . . -59.0(2) ?
O4 Ge1 O3 C2 2_676 . . . 121.0(2) ?
N1 C7 C8 C9 . . . . 0.7(8) ?
N1 C11 C15 N2 . . . . 1.4(6) ?
N1 C11 C15 C14 . . . . -179.2(4) ?
N3 C19 C20 C21 . . . . 0.7(8) ?
N3 C23 C27 N4 . . . . 0.0(5) ?
N3 C23 C27 C26 . . . . -179.4(3) ?
C1 C2 C3 C4 . . . . 63.7(4) ?
C1 C2 C5 C6 . . . . -53.3(5) ?
C2 C3 C4 O4 . . . . 9.6(5) ?
C2 C3 C4 O5 . . . . -170.7(3) ?
C2 C5 C6 O6 . . . . 13.3(7) ?
C2 C5 C6 O7 . . . . -165.2(4) ?
C3 C2 C5 C6 . . . . -172.5(4) ?
C5 C2 C3 C4 . . . . -174.0(3) ?
C7 N1 C11 C10 . . . . 1.6(6) ?
C7 N1 C11 C15 . . . . -176.9(4) ?
C7 C8 C9 C10 . . . . 0.8(9) ?
C8 C9 C10 C11 . . . . -1.0(9) ?
C8 C9 C10 C12 . . . . 179.3(6) ?
C9 C10 C11 N1 . . . . -0.2(7) ?
C9 C10 C11 C15 . . . . 178.3(5) ?
C9 C10 C12 C13 . . . . 179.6(6) ?
C10 C11 C15 N2 . . . . -177.1(4) ?
C10 C11 C15 C14 . . . . 2.3(7) ?
C10 C12 C13 C14 . . . . 1.9(11) ?
C11 N1 C7 C8 . . . . -1.9(7) ?
C11 C10 C12 C13 . . . . 0.0(10) ?
C12 C10 C11 N1 . . . . 179.5(5) ?
C12 C10 C11 C15 . . . . -2.0(8) ?
C12 C13 C14 C15 . . . . -1.6(10) ?
C12 C13 C14 C16 . . . . 177.2(6) ?
C13 C14 C15 N2 . . . . 178.9(5) ?
C13 C14 C15 C11 . . . . -0.4(8) ?
C13 C14 C16 C17 . . . . -177.7(6) ?
C14 C16 C17 C18 . . . . -0.9(9) ?
C15 N2 C18 C17 . . . . 1.7(8) ?
C15 C14 C16 C17 . . . . 1.1(9) ?
C16 C14 C15 N2 . . . . 0.1(8) ?
C16 C14 C15 C11 . . . . -179.3(5) ?
C16 C17 C18 N2 . . . . -0.5(9) ?
C18 N2 C15 C11 . . . . 178.0(4) ?
C18 N2 C15 C14 . . . . -1.5(7) ?
C19 N3 C23 C22 . . . . -1.4(5) ?
C19 N3 C23 C27 . . . . 178.2(3) ?
C19 C20 C21 C22 . . . . -0.2(7) ?
C20 C21 C22 C23 . . . . -1.0(6) ?
C20 C21 C22 C24 . . . . -179.7(4) ?
C21 C22 C23 N3 . . . . 1.8(6) ?
C21 C22 C23 C27 . . . . -177.8(3) ?
C21 C22 C24 C25 . . . . 177.8(4) ?
C22 C23 C27 N4 . . . . 179.6(3) ?
C22 C23 C27 C26 . . . . 0.2(5) ?
C22 C24 C25 C26 . . . . -0.3(7) ?
C23 N3 C19 C20 . . . . 0.1(6) ?
C23 C22 C24 C25 . . . . -0.9(6) ?
C24 C22 C23 N3 . . . . -179.4(3) ?
C24 C22 C23 C27 . . . . 1.0(5) ?
C24 C25 C26 C27 . . . . 1.5(6) ?
C24 C25 C26 C28 . . . . -177.7(4) ?
C25 C26 C27 N4 . . . . 179.2(3) ?
C25 C26 C27 C23 . . . . -1.4(5) ?
C25 C26 C28 C29 . . . . 179.5(4) ?
C26 C28 C29 C30 . . . . 0.5(7) ?
C27 N4 C30 C29 . . . . -1.1(6) ?
C27 C26 C28 C29 . . . . 0.3(6) ?
C28 C26 C27 N4 . . . . -1.6(5) ?
C28 C26 C27 C23 . . . . 177.8(3) ?
C28 C29 C30 N4 . . . . -0.1(7) ?
C30 N4 C27 C23 . . . . -177.4(3) ?
C30 N4 C27 C26 . . . . 2.0(5) ?
_cod_database_fobs_code 2243901