#------------------------------------------------------------------------------
#$Date: 2018-03-14 09:11:19 +0200 (Wed, 14 Mar 2018) $
#$Revision: 206944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/24/2242428.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_2242428
loop_
_publ_author_name
'Oxley, Benjamin M.'
'Mash, Brandon'
'Zeller, Matthias'
'Banziger, Susannah'
'Ren, Tong'
_publ_section_title
;
 Crystal structures of 5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane
 cobalt(III) mono-phenylacetylide and bis-phenylacetylide
;
_journal_coeditor_code           VM2209
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              522
_journal_page_last               529
_journal_paper_doi               10.1107/S2056989018003997
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'2[Co (C8 H5)2 (C12 H28 N4)] (C F3 S O3)2, C H2 Cl2'
_chemical_formula_moiety
'2(C28 H38 Co N4 +), 2(C F3 O3 S -), C H2 Cl2'
_chemical_formula_sum            'C59 H78 Cl2 Co2 F6 N8 O6 S2'
_chemical_formula_weight         1362.17
_chemical_name_systematic
'(5,12-Dimethyl-1,4,8,11-tetraazacyclotetradecane)bis(phenylethynyl)cobalt(III) trifluoromethanesulfonate--dichloromethane (2/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 105.3260(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0263(7)
_cell_length_b                   12.3999(5)
_cell_length_c                   21.9164(14)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.9243
_cell_measurement_theta_min      3.2855
_cell_volume                     3152.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54456
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.557
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 6987 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         22462
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                18066
_reflns_number_total             22462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2209sup1.cif
_cod_data_source_block           2
_cod_database_code               2242428
_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   0.753
_shelx_estimated_absorpt_t_max   0.929
_shelx_hkl_file
;
  -2   0   0 3837.99 159.039   1
  -3   0   0 27.2860 2.45711   3
   3   0   0 28.5474 1.87246   2
   4   0   0 1096.69 45.0919   2
   4   0   0 1072.10 45.3842   3
  -4   0   0 1124.12 45.3917   3
  -5   0   0 1628.96 65.4706   3
   5   0   0 1575.83 65.0884   2
   5   0   0 1553.95 65.4694   3
   6   0   0 2178.74 91.9937   3
   6   0   0 2225.66 91.5338   2
  -6   0   0 2294.58 91.9958   3
   7   0   0 7.89431 2.40949   3
   7   0   0 7.13918 1.49842   2
  -7   0   0 5.97342 2.12900   3
   8   0   0 115.472 7.20654   3
   8   0   0 122.497 6.07136   2
  -8   0   0 122.745 6.91866   3
   9   0   0 55.3165 5.47639   3
   9   0   0 53.2215 3.95690   2
  -9   0   0 58.2444 5.31758   3
  10   0   0 8.61592 2.06636   2
 -10   0   0 2.60126 3.11895   3
  10   0   0 5.30206 3.09903   3
 -11   0   0 765.694 33.2163   3
  11   0   0 757.284 31.9923   2
  11   0   0 751.142 33.3008   3
  12   0   0 40.9868 5.64765   2
 -12   0   0 53.3955 7.42349   3
  12   0   0 46.2927 5.51925   3
  13   0   0 326.811 16.9605   3
  13   0   0 326.521 14.8169   2
  13   0   0 320.676 14.8687   2
  14   0   0 6.62449 2.98480   2
  14   0   0 5.89109 2.76626   2
  14   0   0 6.20101 4.55743   3
  15   0   0 62.4015 5.78932   2
  15   0   0 74.4180 9.70270   3
 -16   0   0 13.3703 6.32466   4
  16   0   0 10.9263 5.71396   3
  17   0   0 198.493 15.7763   3
 -17   0   0 210.219 16.6727   4
  -2  -1   0 1819.42 73.2609   3
   2  -1   0 1808.71 73.2129   2
  -2   1   0 1739.40 73.2665   3
  -3  -1   0 1444.08 61.0152   3
   3  -1   0 1423.32 61.0451   3
   3  -1   0 1447.44 60.9150   2
  -3   1   0 1610.96 61.0980   3
  -3   1   0 1502.28 60.9295   2
   4  -1   0 196.874 8.17475   2
  -4  -1   0 192.218 8.37897   3
   4  -1   0 184.479 8.36714   3
   4   1   0 174.232 7.79078   2
   4   1   0 175.807 8.38899   3
  -4   1   0 182.059 8.41972   3
   5  -1   0 531.455 22.7752   2
  -5  -1   0 533.153 23.0282   3
   5  -1   0 511.501 23.0858   3
   5   1   0 565.462 23.1390   3
   5   1   0 563.743 22.5085   2
  -5   1   0 556.003 23.0929   3
   6  -1   0 1354.15 55.8778   2
   6  -1   0 1300.61 56.2376   3
  -6  -1   0 1375.79 56.1980   3
   6   1   0 1346.90 55.6072   2
  -6   1   0 1419.27 56.2840   3
   6   1   0 1330.81 56.2434   3
   7  -1   0 102.005 5.88201   2
  -7  -1   0 104.748 6.44987   3
   7  -1   0 102.671 6.64510   3
   7   1   0 131.306 5.49103   2
   7   1   0 127.066 6.76937   3
  -7   1   0 119.536 7.39698   3
  -8  -1   0 33.2100 4.33499   3
   8  -1   0 32.5615 3.41163   2
   8  -1   0 35.5329 4.61946   3
  -8   1   0 35.1870 4.39846   3
   8   1   0 34.8805 4.57018   3
   8   1   0 33.0015 2.77277   2
   9  -1   0 83.2977 6.71962   3
   9  -1   0 81.9262 5.44889   2
  -9  -1   0 84.7685 6.45967   3
   9   1   0 105.665 6.84342   3
  -9   1   0 102.402 6.58372   3
   9   1   0 98.6872 4.97877   2
  10  -1   0 89.5052 7.17823   3
 -10  -1   0 94.3068 6.76928   3
  10  -1   0 99.4049 5.58650   2
  10   1   0 70.5594 4.73535   2
  10   1   0 72.3970 6.88226   3
 -10   1   0 73.2704 6.78596   3
 -11  -1   0 112.040 8.23874   3
  11  -1   0 114.157 6.76305   2
  11  -1   0 97.0514 8.43691   3
 -11   1   0 108.504 8.33566   3
  11   1   0 112.149 8.44534   3
  11   1   0 107.185 5.95643   2
 -12  -1   0 58.1019 6.13818   3
  12  -1   0 58.9103 7.55593   3
  12  -1   0 53.9483 5.53854   2
 -12   1   0 62.6158 7.98793   3
  12   1   0 68.0488 7.58372   3
  12   1   0 67.9274 4.55797   2
  12   1   0 63.5260 4.60939   2
  13  -1   0 7.63781 3.13720   2
  13  -1   0 4.65571 4.76408   3
  13   1   0 6.73752 4.46061   3
  13   1   0 6.65720 2.18596   2
  13   1   0 10.0363 2.44361   2
  14  -1   0 9.35691 3.42636   2
  14  -1   0 4.63046 4.48286   3
  14  -1   0 10.4988 3.20896   2
  14   1   0 14.4906 3.24622   2
  14   1   0 10.9145 2.43923   2
  14   1   0 8.36035 4.89108   3
  15  -1   0 10.0311 5.57461   3
  15  -1   0 8.55841 3.35645   2
  15   1   0 3.50901 2.37208   2
  15   1   0 7.65714 5.30630   3
 -16  -1   0 57.7960 8.28134   4
  16  -1   0 45.8918 7.09729   3
  16  -1   0 51.3446 7.04135   2
  16   1   0 44.8792 7.08138   3
  17  -1   0 27.9392 7.39438   3
  17   1   0 35.2704 7.56380   3
 -17   1   0 36.7477 8.29907   4
   0  -2   0 972.726 40.3418   2
   0  -2   0 995.136 40.3835   3
  -1  -2   0 220.484 9.31343   2
  -1  -2   0 224.963 9.51339   3
   1  -2   0 227.749 9.56612   2
   2  -2   0 348.289 14.3666   2
  -2  -2   0 367.525 14.4265   3
  -2   2   0 328.885 14.4082   3
   2   2   0 317.981 14.3456   3
   3  -2   0 0.93124 1.19655   2
   3  -2   0 1.35422 1.26306   3
  -3  -2   0 1.23585 1.24970   3
  -3   2   0 1.90878 1.29792   3
   3   2   0 -2.1757 1.22803   3
  -3   2   0 1.06013 1.16542   2
   4  -2   0 406.764 17.6545   3
   4  -2   0 411.901 17.4748   2
  -4  -2   0 421.802 17.5892   3
   4   2   0 425.516 17.6481   3
   4   2   0 398.386 16.8868   2
  -4   2   0 409.241 17.6137   3
   5  -2   0 81.6140 4.53604   2
  -5  -2   0 83.7187 4.86241   3
   5  -2   0 80.7128 4.99818   3
   5   2   0 78.5031 4.94529   3
   5   2   0 76.8197 3.55112   2
  -5   2   0 80.7643 4.89361   3
  -6  -2   0 744.206 31.4260   3
   6  -2   0 741.419 31.5472   3
   6  -2   0 791.277 31.2591   2
   6   2   0 722.655 30.6205   2
   6   2   0 722.538 31.5045   3
  -6   2   0 748.859 31.5119   3
  -7  -2   0 118.014 6.76760   3
   7  -2   0 129.345 6.45020   2
   7  -2   0 130.944 7.13551   3
   7   2   0 122.878 6.97435   3
  -7   2   0 111.556 6.89929   3
   7   2   0 115.847 5.42023   2
   8  -2   0 682.733 29.8415   3
   8  -2   0 690.308 29.3077   2
  -8  -2   0 700.102 29.6820   3
   8   2   0 700.419 29.8318   3
   8   2   0 680.079 28.6270   2
  -8   2   0 700.776 29.7827   3
   9  -2   0 226.415 11.3195   3
  -9  -2   0 239.052 11.1692   3
   9   2   0 221.442 11.2908   3
  -9   2   0 220.180 11.2650   3
   9   2   0 209.866 9.47342   2
   9   2   0 196.692 9.51320   2
  10  -2   0 235.463 12.6427   3
  10  -2   0 249.456 11.7237   2
 -10  -2   0 250.320 12.4886   3
  10   2   0 236.483 10.6186   2
 -10   2   0 249.127 12.6696   3
  10   2   0 243.610 10.6678   2
  10   2   0 241.761 12.6877   3
  11  -2   0 212.467 10.7192   2
 -11  -2   0 209.573 11.7056   3
  11  -2   0 216.804 12.1163   3
  11   2   0 206.587 9.45653   2
  11   2   0 216.473 9.47661   2
 -11   2   0 201.924 11.8022   3
  11   2   0 210.443 11.9149   3
 -12  -2   0 135.866 9.50987   3
  12  -2   0 134.242 9.67220   3
  12  -2   0 132.452 8.06469   2
  12   2   0 122.352 6.27947   2
  12   2   0 122.774 9.53553   3
  12   2   0 125.593 6.32470   2
  13  -2   0 7.32043 3.42314   2
  13   2   0 10.3263 2.00531   2
  13   2   0 14.8957 4.73018   3
  13   2   0 13.0829 1.95729   2
  14  -2   0 4.60943 4.60984   3
  14  -2   0 9.76868 3.97462   2
  14   2   0 10.1652 1.83113   2
  14   2   0 10.8667 5.02476   3
 -15  -2   0 9.84822 5.97445   4
  15  -2   0 10.1919 5.38936   3
  15  -2   0 11.1196 3.82262   2
  15   2   0 10.6880 5.40057   3
  16  -2   0 18.9909 4.48596   2
  16  -2   0 22.0020 6.66922   3
 -16  -2   0 26.0193 7.26803   4
 -16   2   0 31.9419 7.34658   4
  16   2   0 29.5024 6.37187   3
  17  -2   0 16.5148 7.29094   3
  17   2   0 18.6030 6.83575   3
 -17   2   0 -4.1661 7.14301   4
   0  -3   0 -0.2309 0.94091   2
   0  -3   0 0.82257 0.95337   3
   0   3   0 0.33727 0.93347   2
  -1  -3   0 803.482 32.3632   3
  -1  -3   0 775.800 32.1009   4
   1  -3   0 817.956 32.3911   2
  -1  -3   0 791.434 32.1897   2
   1   3   0 816.173 32.3745   3
  -1   3   0 693.480 32.5671   2
   2  -3   0 520.012 21.1863   3
   2  -3   0 497.702 21.0888   2
  -2  -3   0 480.477 20.6941   2
  -2  -3   0 491.138 21.0594   3
  -2   3   0 529.517 21.1406   2
   3  -3   0 510.714 21.5584   2
   3  -3   0 520.249 21.6578   3
  -3  -3   0 508.757 21.5595   3
   3   3   0 522.607 21.5615   3
  -3   3   0 499.557 21.5423   2
  -3   3   0 510.721 21.6205   3
  -4  -3   0 508.877 21.0667   3
   4  -3   0 486.245 21.0944   3
   4  -3   0 502.604 21.0115   2
  -4   3   0 490.402 21.0767   3
   4   3   0 488.846 21.0466   3
   5  -3   0 87.4454 4.88770   2
  -5  -3   0 86.5162 5.05092   3
   5  -3   0 84.5667 5.02369   3
  -5   3   0 79.2210 5.13877   3
   5   3   0 74.6179 5.01764   3
   6  -3   0 166.027 7.63546   2
  -6  -3   0 154.936 7.82769   3
   6  -3   0 151.487 8.00037   3
  -6   3   0 147.500 7.88581   3
   6   3   0 140.020 7.82870   3
   7  -3   0 34.0187 4.45874   3
  -7  -3   0 25.8535 2.98981   3
   7  -3   0 31.9808 3.76490   2
  -7   3   0 37.1027 4.39030   3
   7   3   0 30.3254 4.23152   3
   8  -3   0 364.642 16.8374   3
   8  -3   0 323.139 16.8547   2
  -8  -3   0 364.655 16.6181   3
   8   3   0 387.873 16.8793   3
  -8   3   0 388.672 16.8356   3
   9  -3   0 80.0901 5.80599   2
  -9  -3   0 75.4921 6.32919   3
   9  -3   0 75.2599 6.63630   3
   9   3   0 86.2913 3.64544   2
   9   3   0 76.4713 6.43036   3
  -9   3   0 83.5136 6.62545   3
   9   3   0 81.2644 3.68557   2
  10  -3   0 283.657 13.7072   2
  10  -3   0 277.972 14.5830   3
 -10  -3   0 277.227 14.2022   3
  10   3   0 306.659 14.5627   3
 -10   3   0 286.719 14.5190   3
  10   3   0 298.526 12.0529   2
  11  -3   0 48.0405 5.54270   2
  11  -3   0 36.7525 4.80722   3
 -11  -3   0 39.7052 4.51308   3
  11   3   0 34.8589 4.54976   3
 -11   3   0 45.0114 5.27831   3
  12  -3   0 15.2246 4.39639   3
  12  -3   0 11.9978 3.44511   2
 -12  -3   0 10.3495 4.26978   3
  12   3   0 8.53805 3.97727   3
  13  -3   0 15.4467 4.97769   3
  13  -3   0 16.3560 4.09442   2
  13   3   0 6.63673 4.13838   3
  14  -3   0 8.96031 4.37984   2
  14  -3   0 9.49013 5.21322   3
  14   3   0 15.8213 5.13714   3
 -15  -3   0 4.51236 5.49017   4
  15  -3   0 4.85136 5.56375   3
  15  -3   0 1.58977 3.88990   2
  15   3   0 8.62163 5.13163   3
  16  -3   0 2.17281 4.38852   2
  16  -3   0 -4.0947 5.76198   3
  16   3   0 3.51657 5.56316   3
 -16   3   0 -2.6801 6.16642   4
  17  -3   0 4.85176 6.99179   3
 -17   3   0 0.20744 7.09422   4
  17   3   0 -2.7637 6.38451   3
   0  -4   0 460.230 19.2035   3
   0  -4   0 452.629 19.1028   2
  -1  -4   0 1240.14 51.7772   2
  -1  -4   0 1235.68 51.5913   4
   1  -4   0 1293.18 51.9727   2
  -1  -4   0 1273.06 51.9631   3
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   4   0  23 19.6910 6.78095   4
   4   0  23 15.9138 4.98810   2
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   5   0  23 223.013 13.5659   3
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   4   1  23 1.21732 5.73411   4
   4   1  23 6.59216 4.60315   2
   4   1  23 8.38021 4.45292   3
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   5  -1  23 68.7328 8.71065   3
   5   1  23 65.4614 8.85289   3
   5   1  23 65.7868 8.39137   2
   6  -1  23 27.6327 5.84153   2
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   6   1  23 28.2073 5.85131   3
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   7  -1  23 13.4630 5.68668   3
   7   1  23 30.0442 5.90150   2
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   8  -1  23 20.9657 6.45353   3
   8   1  23 23.7325 6.73866   3
   8   1  23 13.9739 5.53851   2
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   3  -2  23 12.2375 3.99882   3
   3   2  23 10.9578 5.30085   3
   3   2  23 12.2704 5.83325   4
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   4  -2  23 24.2916 5.63483   2
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   4   2  23 20.2881 5.10168   2
   4   2  23 17.8084 6.37878   4
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   5  -2  23 16.5066 4.75013   3
   5  -2  23 20.1973 5.35446   2
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   6   2  23 -4.0619 4.40127   2
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   7   2  23 51.5206 7.26576   3
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   8   2  23 10.2815 5.30802   2
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   9  -2  23 47.8427 7.49269   2
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   9   2  23 33.4856 7.78516   3
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  -2   6  30 10.6333 6.77003   2
  -1  -6  30 -5.3689 6.36748   2
  -1   6  30 7.75763 6.92205   2
  -1   6  30 4.56726 5.70078   3
   0  -6  30 24.7625 7.93992   2
   0   6  30 17.2023 7.39876   2
   0   6  30 36.3857 6.91602   3
   1   6  30 -3.3363 6.44485   2
   1   6  30 -4.1308 5.99630   3
  -9  -7  30 1.97158 6.71430   2
  -8  -7  30 8.38816 6.75139   2
  -8   7  30 -2.9358 10.8820   2
  -7  -7  30 5.80280 6.64586   2
  -7   7  30 2.73390 7.19086   2
  -6  -7  30 31.8105 7.83532   2
  -6   7  30 29.4719 8.12998   2
  -5  -7  30 25.2332 7.41481   2
  -5   7  30 23.6130 7.35800   2
  -4  -7  30 34.2076 7.80009   2
  -4   7  30 27.7307 7.85351   2
  -3  -7  30 4.79864 6.70493   2
  -3   7  30 8.60254 6.66053   2
  -2  -7  30 7.99613 6.77983   2
  -2   7  30 1.94306 6.84295   2
  -1  -7  30 5.78614 8.45691   2
  -1   7  30 -4.1969 6.77223   2
  -1   7  30 1.75575 5.87067   3
   0   7  30 2.73838 6.23126   3
   0   7  30 -2.3049 6.54618   2
  -7  -8  30 8.44910 7.36404   2
  -6  -8  30 8.57265 7.20496   2
  -6   8  30 14.2271 9.30401   2
  -5  -8  30 -0.0368 7.42244   2
  -5   8  30 7.91476 7.74250   2
  -4  -8  30 -2.6302 7.16323   2
  -4   8  30 2.86596 7.68711   2
  -3  -8  30 3.26239 8.95975   2
  -3   8  30 -6.0546 6.70770   2
  -2   8  30 4.48649 7.29633   2
  -1   8  30 1.95397 7.24926   2
 -11   0  31 2.15050 6.90942   2
 -10   0  31 17.6559 7.73892   2
  -9   0  31 -2.6471 6.63483   2
  -8   0  31 10.0712 6.64176   2
  -7   0  31 -3.8161 6.29889   2
  -6   0  31 -1.0175 5.97692   2
  -5   0  31 17.0190 6.64048   2
  -4   0  31 -0.5565 5.68287   2
  -3   0  31 -2.2026 5.78728   2
  -2   0  31 16.5833 6.92558   2
  -2   0  31 12.1143 4.37197   3
  -1   0  31 4.68662 5.06220   3
  -1   0  31 5.54673 6.07032   2
   0   0  31 2.25843 6.50739   2
   0   0  31 7.99553 4.77444   3
   1   0  31 -7.1699 6.62108   2
   1   0  31 3.19232 4.99280   3
   2   0  31 1.56528 6.97048   2
   2   0  31 3.15494 5.62428   3
 -11  -1  31 2.78795 7.31408   2
 -11   1  31 2.10570 7.81956   2
 -10  -1  31 42.1886 7.90318   2
 -10   1  31 33.2753 7.83602   2
  -9  -1  31 -0.3691 6.62284   2
  -9   1  31 -0.5010 6.49244   2
  -8  -1  31 -2.3686 6.65346   2
  -8   1  31 3.79657 6.37887   2
  -7  -1  31 -0.8151 6.09052   2
  -7   1  31 -5.0757 6.07251   2
  -6  -1  31 14.0710 6.25660   2
  -6   1  31 13.2436 6.75105   2
  -5  -1  31 5.16865 6.36611   2
  -5   1  31 -6.4236 6.10319   2
  -4  -1  31 1.03754 5.94540   2
  -4   1  31 5.74357 6.12628   2
  -3  -1  31 10.3536 6.17638   2
  -3   1  31 3.98317 6.23283   2
  -2  -1  31 17.0914 6.76448   2
  -2   1  31 17.7552 4.74454   3
  -2   1  31 21.2520 7.13989   2
  -1  -1  31 3.21632 6.29622   2
  -1   1  31 6.63380 4.68011   3
  -1   1  31 8.39534 6.30291   2
   0  -1  31 12.8812 6.96528   2
   0  -1  31 10.1692 5.73871   3
   0   1  31 1.67029 4.61941   3
   0   1  31 1.50707 6.17247   2
   1  -1  31 43.4196 6.15404   3
   1  -1  31 39.8532 8.32808   2
   1   1  31 25.0802 5.91879   3
   1   1  31 27.1270 7.28480   2
   2  -1  31 10.4165 7.48178   2
   2  -1  31 4.49176 5.53760   3
   2   1  31 4.62365 7.04698   2
   2   1  31 4.91544 5.92329   3
 -11  -2  31 9.91407 7.60606   2
 -11   2  31 25.1869 10.9546   2
 -10  -2  31 -0.4865 6.69511   2
 -10   2  31 -10.643 6.53743   2
  -9  -2  31 41.0610 7.95260   2
  -9   2  31 39.1635 7.89365   2
  -8  -2  31 7.29792 6.25164   2
  -8   2  31 10.3728 6.45778   2
  -7  -2  31 3.26028 5.96114   2
  -7   2  31 3.17677 6.49743   2
  -6  -2  31 10.4495 6.37626   2
  -6   2  31 10.5166 6.63067   2
  -5  -2  31 86.5717 11.5208   2
  -5   2  31 90.9308 11.7579   2
  -4  -2  31 82.3384 11.3514   2
  -4   2  31 83.3743 9.51206   2
  -3  -2  31 63.1907 8.31001   2
  -3   2  31 44.9098 8.21179   2
  -2  -2  31 70.9247 9.13830   2
  -2   2  31 90.6033 9.15795   3
  -2   2  31 82.2137 11.4679   2
  -1  -2  31 12.5755 6.35071   2
  -1   2  31 18.3554 5.24404   3
  -1   2  31 6.83790 6.72522   2
   0  -2  31 32.4145 7.82470   2
   0   2  31 53.0938 8.01368   2
   0   2  31 28.4486 5.89481   3
   1  -2  31 2.77652 7.41663   2
   1   2  31 8.73296 5.50125   3
   1   2  31 -0.3019 6.91397   2
   2  -2  31 31.6983 10.0131   2
   2   2  31 26.7544 7.76751   2
   2   2  31 24.6916 6.47452   3
 -11  -3  31 11.9211 7.64096   2
 -10  -3  31 4.61390 7.02268   2
 -10   3  31 12.6100 7.94602   2
  -9  -3  31 10.1130 6.47246   2
  -9   3  31 -7.7238 6.64277   2
  -8  -3  31 3.49375 6.47127   2
  -8   3  31 11.0770 6.42477   2
  -7  -3  31 -4.8734 6.26436   2
  -7   3  31 8.28753 6.67809   2
  -6  -3  31 70.8048 8.58623   2
  -6   3  31 88.5387 11.6398   2
  -5  -3  31 10.4686 6.35476   2
  -5   3  31 10.7982 6.69088   2
  -4  -3  31 170.708 13.9694   2
  -4   3  31 183.406 14.4737   2
  -3  -3  31 26.8069 7.05291   2
  -3   3  31 30.7575 7.27163   2
  -2  -3  31 29.3438 7.00286   2
  -2   3  31 15.9516 5.16186   3
  -2   3  31 25.0461 7.48274   2
  -1  -3  31 18.3780 7.15998   2
  -1   3  31 11.4694 5.25982   3
  -1   3  31 11.6653 6.87529   2
   0  -3  31 16.3590 7.11645   2
   0   3  31 17.1339 5.73330   3
   0   3  31 2.26349 6.56441   2
   1  -3  31 22.4851 7.99733   2
   1   3  31 31.3820 6.41903   3
   1   3  31 41.6400 8.09434   2
   2   3  31 10.5280 7.53660   2
 -10  -4  31 11.8524 7.20609   2
  -9  -4  31 5.31336 6.46238   2
  -9   4  31 3.88266 7.30655   2
  -8  -4  31 11.9377 7.02052   2
  -8   4  31 -0.4984 6.47876   2
  -7  -4  31 17.6381 6.92303   2
  -7   4  31 1.36343 6.78045   2
  -6  -4  31 9.18913 6.73178   2
  -6   4  31 2.04004 6.74359   2
  -5  -4  31 26.2149 6.98957   2
  -5   4  31 35.7261 7.74014   2
  -4  -4  31 17.4744 7.23221   2
  -4   4  31 27.3574 7.60106   2
  -3  -4  31 11.3553 6.89438   2
  -3   4  31 7.94510 7.01118   2
  -2  -4  31 8.94363 7.06215   2
  -2   4  31 6.77569 6.81680   2
  -1  -4  31 0.30235 6.43657   2
  -1   4  31 -2.8421 6.36736   2
  -1   4  31 0.68756 5.19866   3
   0  -4  31 10.7822 7.71892   2
   0   4  31 13.2497 6.97083   2
   0   4  31 17.4939 6.10478   3
   1   4  31 14.5725 7.76676   2
   1   4  31 -7.2132 5.65906   3
  -9  -5  31 5.05321 6.50938   2
  -8  -5  31 -1.2293 6.89977   2
  -8   5  31 9.07359 7.25972   2
  -7  -5  31 10.4315 6.93215   2
  -7   5  31 -1.2758 6.44454   2
  -6  -5  31 -4.1379 6.70950   2
  -6   5  31 -2.3105 6.83370   2
  -5  -5  31 9.46512 6.80212   2
  -5   5  31 11.0827 7.01668   2
  -4  -5  31 5.16362 6.73189   2
  -4   5  31 -4.7549 6.36715   2
  -3  -5  31 -3.2739 6.46872   2
  -3   5  31 -5.3704 6.70799   2
  -2  -5  31 0.16218 6.81822   2
  -2   5  31 4.50540 6.63378   2
  -1  -5  31 2.04777 7.37026   2
  -1   5  31 -8.7604 6.29402   2
  -1   5  31 -1.9203 5.54131   3
   0   5  31 4.72940 5.79876   3
   0   5  31 1.68986 6.89976   2
  -8  -6  31 5.00658 7.07145   2
  -7  -6  31 28.9217 8.03024   2
  -7   6  31 20.9551 8.79478   2
  -6  -6  31 8.02245 7.36008   2
  -6   6  31 1.88020 7.30019   2
  -5  -6  31 6.31233 6.86595   2
  -5   6  31 4.99038 7.60702   2
  -4  -6  31 22.2350 7.91718   2
  -4   6  31 35.2946 8.12980   2
  -3  -6  31 -8.4611 6.72226   2
  -3   6  31 8.43695 7.18015   2
  -2  -6  31 0.19745 9.09424   2
  -2   6  31 1.94301 6.58971   2
  -1   6  31 21.3223 6.49516   3
  -1   6  31 9.75613 7.20750   2
  -7  -7  31 9.08892 8.36259   2
  -6  -7  31 77.8296 10.0903   2
  -5  -7  31 11.1059 9.58813   2
  -5   7  31 10.7954 8.99788   2
  -4  -7  31 31.5269 13.6405   2
  -4   7  31 27.4313 8.76897   2
  -3   7  31 18.5143 7.97217   2
  -2   7  31 23.4975 8.04201   2
 -10   0  32 -8.5271 11.5754   2
  -9   0  32 43.2815 8.75489   2
  -8   0  32 11.5187 7.32646   2
  -7   0  32 28.1047 7.44620   2
  -6   0  32 1.92378 6.76673   2
  -5   0  32 49.3966 8.06639   2
  -4   0  32 30.5596 7.36181   2
  -3   0  32 28.1423 7.30444   2
  -2   0  32 39.5187 8.27047   2
  -1   0  32 7.02015 6.92890   2
   0   0  32 5.09038 6.99812   2
   1   0  32 5.54649 10.7872   2
 -10  -1  32 26.8900 10.8947   2
  -9  -1  32 5.64784 7.22916   2
  -9   1  32 10.1953 7.65687   2
  -8  -1  32 9.38404 7.23219   2
  -8   1  32 17.5920 7.79211   2
  -7  -1  32 18.4838 7.25250   2
  -7   1  32 2.24301 6.74922   2
  -6  -1  32 26.8712 7.37912   2
  -6   1  32 25.7730 7.68064   2
  -5  -1  32 8.68176 6.75610   2
  -5   1  32 6.65557 6.55312   2
  -4  -1  32 11.2710 6.78124   2
  -4   1  32 11.7526 6.73211   2
  -3  -1  32 10.5535 6.85799   2
  -3   1  32 16.7458 6.99679   2
  -2  -1  32 40.8787 8.27966   2
  -2   1  32 31.6411 8.03327   2
  -1  -1  32 14.5778 7.12045   2
  -1   1  32 8.24379 7.34922   2
   0  -1  32 18.9576 7.48481   2
   0   1  32 14.9820 6.02815   3
   0   1  32 7.93683 7.32618   2
   1   1  32 5.86535 9.79503   2
 -10  -2  32 3.27533 9.24860   2
  -9  -2  32 2.76281 7.22663   2
  -9   2  32 0.35655 7.85774   2
  -8  -2  32 -0.2159 6.85258   2
  -8   2  32 -5.6432 6.91878   2
  -7  -2  32 1.36202 6.45160   2
  -7   2  32 6.23392 7.13940   2
  -6  -2  32 -3.5528 6.14746   2
  -6   2  32 -1.4638 6.86256   2
  -5  -2  32 -1.9035 6.69255   2
  -5   2  32 8.78602 6.70222   2
  -4  -2  32 -5.3150 6.52106   2
  -4   2  32 -3.9983 6.61583   2
  -3  -2  32 1.49504 7.04103   2
  -3   2  32 -1.5809 7.25664   2
  -2  -2  32 26.3561 7.40914   2
  -2   2  32 39.4950 7.94194   2
  -1  -2  32 -5.6636 7.06749   2
  -1   2  32 3.85872 5.08808   3
  -1   2  32 1.48885 7.20900   2
   0  -2  32 2.38332 10.8869   2
   0   2  32 2.86709 7.43304   2
   0   2  32 -1.8200 5.52745   3
  -9  -3  32 16.5977 7.90531   2
  -8  -3  32 6.10870 7.37707   2
  -8   3  32 6.26012 7.61490   2
  -7  -3  32 -5.5965 6.90248   2
  -7   3  32 -1.6353 6.96559   2
  -6  -3  32 4.64149 6.75166   2
  -6   3  32 19.5679 7.71992   2
  -5  -3  32 0.60625 6.62876   2
  -5   3  32 -0.2533 6.91321   2
  -4  -3  32 4.27053 6.55749   2
  -4   3  32 16.1070 7.95766   2
  -3  -3  32 1.30809 6.52463   2
  -3   3  32 -4.5886 6.72581   2
  -2  -3  32 10.6553 7.26532   2
  -2   3  32 7.96931 7.56716   2
  -1  -3  32 0.30031 8.20839   2
  -1   3  32 -3.4599 6.96920   2
  -1   3  32 -1.1091 5.42750   3
   0   3  32 3.82314 5.87288   3
   0   3  32 -3.2425 7.28874   2
  -8  -4  32 -2.4960 7.34661   2
  -7  -4  32 14.3888 7.56868   2
  -7   4  32 14.8169 8.02750   2
  -6  -4  32 18.8627 7.63042   2
  -6   4  32 15.5864 7.64161   2
  -5  -4  32 21.1956 7.28371   2
  -5   4  32 21.4611 7.86475   2
  -4  -4  32 13.6961 7.24589   2
  -4   4  32 9.72076 7.22366   2
  -3  -4  32 48.1134 8.75750   2
  -3   4  32 55.5091 9.12400   2
  -2  -4  32 4.16926 10.7995   2
  -2   4  32 4.26354 7.04498   2
  -1   4  32 16.3501 6.20720   3
  -1   4  32 15.0782 7.77567   2
  -7  -5  32 -1.2637 8.23453   2
  -6  -5  32 38.0658 9.17947   2
  -5  -5  32 13.9238 8.30398   2
  -5   5  32 15.8162 8.50154   2
  -4  -5  32 18.6713 12.0011   2
  -4   5  32 40.8375 8.89764   2
  -3   5  32 1.77924 7.26296   2
  -2   5  32 34.4357 8.64828   2
  -6   0  33 14.5676 9.43374   2
  -5   0  33 29.4139 8.36094   2
  -4   0  33 -6.5028 6.84657   2
  -3   0  33 10.1129 9.17706   2
  -6  -1  33 8.89111 11.7529   2
  -6   1  33 6.41855 8.30465   2
  -5  -1  33 0.64031 7.65366   2
  -5   1  33 6.24588 8.11534   2
  -4  -1  33 20.3605 9.62842   2
  -4   1  33 3.27731 8.25155   2
  -3  -1  33 6.62838 10.4161   2
  -3   1  33 1.81597 9.16505   2
  -6  -2  33 6.52391 10.6130   2
  -5  -2  33 43.3360 13.7906   2
  -5   2  33 45.9877 12.5294   2
  -4   2  33 13.1300 11.1833   2
  -3   2  33 39.6192 12.1093   2
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              69074
_shelx_res_file
;
TITL BO60_0m in P2(1)
    B60_0m.res
    created by SHELXL-2018/1 at 12:40:15 on 29-Jan-2018
CELL 0.71073  12.02630  12.39990  21.91640  90.0000 105.3260  90.0000
ZERR    2.00   0.00070   0.00050   0.00140   0.0000   0.0014   0.0000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H N O F S CO Cl
UNIT 118 156 16 12 12 4 4 4
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -123.160
SIZE 0.10 0.30 0.40
L.S. 4
OMIT 1 0 2
OMIT 0 2 1
OMIT -1 0 3
OMIT 0 3 3
OMIT 2 0 0
BOND $H
ACTA
CONF
HTAB
EQIV $1 -x+1, y+1/2, -z+1
HTAB N1 F2_$1
HTAB N1 F2B_$1
EQIV $2 x-1, y, z
HTAB N2 F1_$2
HTAB N2 F1B_$2
EQIV $3 -x+1, y-1/2, -z+1
HTAB N3 O2_$3
HTAB N3 O2B_$3
HTAB N4 O3
HTAB N4 O3B
HTAB C21 Cl1B
HTAB C22 O3_$3
HTAB C23 F2
HTAB C23 F2B
HTAB N5 O4_$6
HTAB N6 F5
HTAB N7 O6_$7
HTAB N8 O5_$2
HTAB C46 O6
EQIV $4 -x+1, y-1/2, -z
HTAB C49 O5_$4
HTAB C51 F4_$2
HTAB C52 Cl1B
EQIV $5 -x+1, y+1/2, -z
HTAB C54 O4_$5
HTAB C59 O1
HTAB C59B O1B
EQIV $6 1-x, 1/2+y, -z
EQIV $7 1-x, -1/2+y, -z
SIMU 0.01 S1 > C57B
SIMU 0.01 C59 > CL2B
FMAP 2
PLAN 20
WGHT    0.036800
EXTI    0.004342
FVAR       0.45012   0.50393   0.54515
CO1   7    0.225991    0.740797    0.487101    11.00000    0.02035    0.01829 =
         0.02225    0.00103    0.01053   -0.00115
N1    3    0.175956    0.885938    0.506133    11.00000    0.02585    0.02339 =
         0.02764   -0.00119    0.01055   -0.00016
AFIX  13
H1N   2    0.202133    0.936824    0.477355    11.00000   -1.20000
AFIX   0
N2    3    0.064472    0.721366    0.431965    11.00000    0.02737    0.02777 =
         0.02280    0.00031    0.00694   -0.00684
AFIX  13
H2N   2    0.022958    0.677507    0.457303    11.00000   -1.20000
AFIX   0
N3    3    0.276110    0.596238    0.466308    11.00000    0.03425    0.02167 =
         0.03748   -0.00244    0.01914   -0.00018
AFIX  13
H3N   2    0.248908    0.543705    0.493847    11.00000   -1.20000
AFIX   0
N4    3    0.386594    0.759418    0.541707    11.00000    0.02202    0.02967 =
         0.03121    0.00392    0.00878   -0.00298
AFIX  13
H4N   2    0.429277    0.802430    0.516602    11.00000   -1.20000
AFIX   0
C1    1    0.180095    0.675307    0.556410    11.00000    0.02127    0.02130 =
         0.02551   -0.00089    0.00923   -0.00173
C2    1    0.155080    0.625303    0.598590    11.00000    0.02405    0.02248 =
         0.02426   -0.00311    0.00819   -0.00326
C3    1    0.128236    0.567680    0.649832    11.00000    0.02392    0.02565 =
         0.01813   -0.00366    0.00724   -0.00938
C4    1    0.033172    0.597080    0.671761    11.00000    0.03312    0.02980 =
         0.02900   -0.00347    0.01425   -0.00375
AFIX  43
H4    2   -0.014296    0.655535    0.652466    11.00000   -1.20000
AFIX   0
C5    1    0.007686    0.541884    0.721222    11.00000    0.04262    0.04741 =
         0.03053   -0.00682    0.02071   -0.01645
AFIX  43
H5    2   -0.057567    0.562021    0.735349    11.00000   -1.20000
AFIX   0
C6    1    0.076436    0.458071    0.749956    11.00000    0.05173    0.05791 =
         0.01927    0.00400    0.01004   -0.02089
AFIX  43
H6    2    0.058562    0.420360    0.783891    11.00000   -1.20000
AFIX   0
C7    1    0.171034    0.428535    0.729798    11.00000    0.04197    0.04489 =
         0.02620    0.01219   -0.00134   -0.01045
AFIX  43
H7    2    0.218782    0.371064    0.750254    11.00000   -1.20000
AFIX   0
C8    1    0.197400    0.482365    0.679515    11.00000    0.02398    0.03721 =
         0.02756    0.00298    0.00351   -0.00389
AFIX  43
H8    2    0.262372    0.460982    0.665481    11.00000   -1.20000
AFIX   0
C9    1    0.270967    0.806115    0.417527    11.00000    0.02617    0.02362 =
         0.02655   -0.00009    0.01203   -0.00247
C10   1    0.295460    0.856302    0.375776    11.00000    0.02934    0.02529 =
         0.02914   -0.00169    0.01292   -0.00423
C11   1    0.324109    0.912033    0.324578    11.00000    0.03116    0.01918 =
         0.02903    0.00074    0.01635   -0.00171
C12   1    0.247522    0.911497    0.263543    11.00000    0.02988    0.02574 =
         0.03415    0.00166    0.01098    0.00012
AFIX  43
H12   2    0.175605    0.875309    0.256457    11.00000   -1.20000
AFIX   0
C13   1    0.276018    0.962934    0.214133    11.00000    0.05033    0.03010 =
         0.03115    0.00349    0.01332    0.00723
AFIX  43
H13   2    0.223904    0.961540    0.173143    11.00000   -1.20000
AFIX   0
C14   1    0.379873    1.016587    0.223713    11.00000    0.05278    0.03250 =
         0.04467    0.01138    0.03121    0.00617
AFIX  43
H14   2    0.398795    1.052703    0.189565    11.00000   -1.20000
AFIX   0
C15   1    0.456170    1.017458    0.283273    11.00000    0.04140    0.03619 =
         0.06002    0.00645    0.02656   -0.01045
AFIX  43
H15   2    0.527715    1.054196    0.290004    11.00000   -1.20000
AFIX   0
C16   1    0.428845    0.965295    0.332844    11.00000    0.03774    0.03251 =
         0.03785    0.00053    0.01365   -0.01104
AFIX  43
H16   2    0.482443    0.965683    0.373394    11.00000   -1.20000
AFIX   0
C17   1    0.048706    0.888439    0.486451    11.00000    0.02612    0.03157 =
         0.03256    0.00007    0.00939    0.00622
AFIX  23
H17A  2    0.021143    0.963983    0.481517    11.00000   -1.20000
H17B  2    0.017350    0.853221    0.518891    11.00000   -1.20000
AFIX   0
C18   1    0.008708    0.829374    0.424308    11.00000    0.02441    0.03479 =
         0.03001    0.00495    0.00597    0.00196
AFIX  23
H18A  2   -0.076223    0.821484    0.412549    11.00000   -1.20000
H18B  2    0.030624    0.870218    0.390447    11.00000   -1.20000
AFIX   0
C19   1    0.046719    0.664566    0.370005    11.00000    0.04037    0.03492 =
         0.02651   -0.00463    0.00748   -0.01362
AFIX  13
H19   2    0.085022    0.708200    0.342979    11.00000   -1.20000
AFIX   0
C20   1    0.103924    0.554524    0.379607    11.00000    0.05942    0.03252 =
         0.03822   -0.01039    0.01592   -0.01230
AFIX  23
H20A  2    0.074878    0.514498    0.411330    11.00000   -1.20000
H20B  2    0.080063    0.514157    0.339277    11.00000   -1.20000
AFIX   0
C21   1    0.233730    0.556199    0.401021    11.00000    0.05625    0.02964 =
         0.04179   -0.01147    0.02675   -0.00180
AFIX  23
H21A  2    0.263483    0.482366    0.398441    11.00000   -1.20000
H21B  2    0.263566    0.602939    0.372306    11.00000   -1.20000
AFIX   0
C22   1    0.403488    0.595380    0.487531    11.00000    0.03126    0.02853 =
         0.05919    0.00151    0.02526    0.00795
AFIX  23
H22A  2    0.435929    0.633284    0.456378    11.00000   -1.20000
H22B  2    0.432306    0.520229    0.491584    11.00000   -1.20000
AFIX   0
C23   1    0.438947    0.650750    0.549761    11.00000    0.02378    0.03695 =
         0.04858    0.01147    0.01384    0.00717
AFIX  23
H23A  2    0.411949    0.609614    0.581826    11.00000   -1.20000
H23B  2    0.524007    0.656398    0.564058    11.00000   -1.20000
AFIX   0
C24   1    0.402173    0.816671    0.603861    11.00000    0.02766    0.03948 =
         0.02851    0.00024    0.00339   -0.00777
AFIX  13
H24   2    0.359511    0.775144    0.629613    11.00000   -1.20000
AFIX   0
C25   1    0.350302    0.928301    0.592997    11.00000    0.03823    0.03479 =
         0.03577   -0.01138    0.00838   -0.01138
AFIX  23
H25A  2    0.381785    0.965599    0.561265    11.00000   -1.20000
H25B  2    0.374679    0.969513    0.633007    11.00000   -1.20000
AFIX   0
C26   1    0.219662    0.930005    0.570447    11.00000    0.03752    0.02713 =
         0.03155   -0.00779    0.01205   -0.00080
AFIX  23
H26A  2    0.187701    0.887380    0.600058    11.00000   -1.20000
H26B  2    0.192377    1.005220    0.571076    11.00000   -1.20000
AFIX   0
C27   1   -0.080529    0.654800    0.335226    11.00000    0.04932    0.05416 =
         0.03616   -0.00073    0.00079   -0.02270
AFIX 137
H27A  2   -0.088185    0.621984    0.293640    11.00000   -1.50000
H27B  2   -0.115760    0.726632    0.329807    11.00000   -1.50000
H27C  2   -0.119498    0.609501    0.359861    11.00000   -1.50000
AFIX   0
C28   1    0.529451    0.822078    0.641305    11.00000    0.03167    0.06446 =
         0.04585    0.00315   -0.00224   -0.00972
AFIX 137
H28A  2    0.560187    0.748794    0.649729    11.00000   -1.50000
H28B  2    0.536036    0.859537    0.681479    11.00000   -1.50000
H28C  2    0.573378    0.861355    0.616608    11.00000   -1.50000
AFIX   0
CO2   7    0.232610    0.542631    0.018653    11.00000    0.01427    0.01756 =
         0.01917    0.00328    0.00138    0.00037
N5    3    0.290193    0.690433    0.043412    11.00000    0.02369    0.02080 =
         0.02701    0.00142    0.00358   -0.00012
AFIX  13
H5N   2    0.233963    0.741032    0.015845    11.00000   -1.20000
AFIX   0
N6    3    0.349591    0.537643   -0.031780    11.00000    0.01909    0.02848 =
         0.02448    0.00214    0.00637    0.00200
AFIX  13
H6N   2    0.417814    0.498958   -0.004586    11.00000   -1.20000
AFIX   0
N7    3    0.174910    0.395009   -0.005357    11.00000    0.02042    0.02288 =
         0.02285    0.00096    0.00414   -0.00137
AFIX  13
H7N   2    0.230683    0.344403    0.022503    11.00000   -1.20000
AFIX   0
N8    3    0.116688    0.548736    0.069746    11.00000    0.02045    0.02186 =
         0.02179    0.00243    0.00434    0.00106
AFIX  13
H8N   2    0.048813    0.589607    0.043873    11.00000   -1.20000
AFIX   0
C29   1    0.348388    0.480169    0.087698    11.00000    0.01945    0.02207 =
         0.02267    0.00231    0.00311    0.00119
C30   1    0.427397    0.435248    0.125093    11.00000    0.02186    0.02577 =
         0.02207    0.00318    0.00430    0.00177
C31   1    0.524628    0.386452    0.169440    11.00000    0.01825    0.02929 =
         0.01869    0.00494    0.00431    0.00398
C32   1    0.532856    0.275730    0.178164    11.00000    0.02623    0.02929 =
         0.02917    0.00414    0.00535    0.00295
AFIX  43
H32   2    0.472746    0.230256    0.155126    11.00000   -1.20000
AFIX   0
C33   1    0.629077    0.230802    0.220648    11.00000    0.03659    0.03347 =
         0.03460    0.01394    0.00978    0.01143
AFIX  43
H33   2    0.633967    0.154775    0.226044    11.00000   -1.20000
AFIX   0
C34   1    0.716857    0.294849    0.254796    11.00000    0.02592    0.05127 =
         0.02628    0.01449    0.00339    0.01276
AFIX  43
H34   2    0.781918    0.263504    0.283697    11.00000   -1.20000
AFIX   0
C35   1    0.709436    0.405665    0.246612    11.00000    0.02862    0.04979 =
         0.03386    0.00501   -0.00396    0.00048
AFIX  43
H35   2    0.769803    0.450554    0.269971    11.00000   -1.20000
AFIX   0
C36   1    0.614014    0.451552    0.204353    11.00000    0.02800    0.03117 =
         0.03295    0.00530   -0.00192   -0.00067
AFIX  43
H36   2    0.609529    0.527630    0.199170    11.00000   -1.20000
AFIX   0
C37   1    0.121614    0.605785   -0.052189    11.00000    0.01749    0.02159 =
         0.02305    0.00210    0.00501   -0.00115
C38   1    0.057226    0.653897   -0.095499    11.00000    0.02110    0.02209 =
         0.02137    0.00126    0.00409    0.00245
C39   1   -0.016243    0.709984   -0.148530    11.00000    0.02410    0.01932 =
         0.01788   -0.00070    0.00119    0.00338
C40   1   -0.136587    0.702821   -0.161755    11.00000    0.02607    0.02715 =
         0.02550    0.00214    0.00021   -0.00144
AFIX  43
H40   2   -0.170556    0.660721   -0.135243    11.00000   -1.20000
AFIX   0
C41   1   -0.206839    0.756945   -0.213475    11.00000    0.02789    0.03688 =
         0.03519    0.00392   -0.00707    0.00050
AFIX  43
H41   2   -0.288337    0.752055   -0.221974    11.00000   -1.20000
AFIX   0
C42   1   -0.157513    0.817990   -0.252533    11.00000    0.04515    0.03826 =
         0.02560    0.01176   -0.00607    0.00693
AFIX  43
H42   2   -0.205294    0.854604   -0.287930    11.00000   -1.20000
AFIX   0
C43   1   -0.038914    0.825578   -0.239984    11.00000    0.04660    0.03328 =
         0.02549    0.01095    0.00673    0.00191
AFIX  43
H43   2   -0.005428    0.867340   -0.266854    11.00000   -1.20000
AFIX   0
C44   1    0.031519    0.772379   -0.188237    11.00000    0.02793    0.02846 =
         0.02535    0.00418    0.00602    0.00378
AFIX  43
H44   2    0.112915    0.778514   -0.179796    11.00000   -1.20000
AFIX   0
C45   1    0.400117    0.703316    0.025846    11.00000    0.02372    0.02745 =
         0.04057   -0.00179    0.00813   -0.00746
AFIX  23
H45A  2    0.463891    0.669858    0.058398    11.00000   -1.20000
H45B  2    0.417709    0.780841    0.022930    11.00000   -1.20000
AFIX   0
C46   1    0.388214    0.649639   -0.036812    11.00000    0.02462    0.02909 =
         0.03876    0.00251    0.01161   -0.00559
AFIX  23
H46A  2    0.331146    0.688619   -0.070426    11.00000   -1.20000
H46B  2    0.463140    0.649889   -0.047581    11.00000   -1.20000
AFIX   0
C47   1    0.321072    0.480363   -0.094310    11.00000    0.02650    0.03178 =
         0.02284    0.00081    0.00682   -0.00035
AFIX  13
H47   2    0.258128    0.520900   -0.124563    11.00000   -1.20000
AFIX   0
C48   1    0.278838    0.366924   -0.087360    11.00000    0.03314    0.02795 =
         0.02930   -0.00568    0.01176   -0.00056
AFIX  23
H48A  2    0.337745    0.329309   -0.054003    11.00000   -1.20000
H48B  2    0.271897    0.327716   -0.127544    11.00000   -1.20000
AFIX   0
C49   1    0.163881    0.360528   -0.070851    11.00000    0.03058    0.02641 =
         0.02508   -0.00384    0.00416   -0.00356
AFIX  23
H49A  2    0.107004    0.407064   -0.100105    11.00000   -1.20000
H49B  2    0.134997    0.285437   -0.076387    11.00000   -1.20000
AFIX   0
C50   1    0.064172    0.382863    0.011445    11.00000    0.02310    0.02520 =
         0.03053    0.00071    0.00798   -0.00666
AFIX  23
H50A  2    0.045586    0.305520    0.014122    11.00000   -1.20000
H50B  2    0.001079    0.417187   -0.021125    11.00000   -1.20000
AFIX   0
C51   1    0.077167    0.436579    0.074394    11.00000    0.02626    0.02630 =
         0.03074    0.00424    0.01152   -0.00114
AFIX  23
H51A  2    0.002443    0.436712    0.085388    11.00000   -1.20000
H51B  2    0.134125    0.397073    0.107800    11.00000   -1.20000
AFIX   0
C52   1    0.150783    0.601848    0.132998    11.00000    0.02881    0.03131 =
         0.02200   -0.00256    0.00602    0.00107
AFIX  13
H52   2    0.217019    0.560464    0.160068    11.00000   -1.20000
AFIX   0
C53   1    0.191262    0.716292    0.127569    11.00000    0.03805    0.03209 =
         0.02972   -0.00445    0.00958    0.00164
AFIX  23
H53A  2    0.130624    0.755035    0.095749    11.00000   -1.20000
H53B  2    0.200141    0.752920    0.168719    11.00000   -1.20000
AFIX   0
C54   1    0.302924    0.725801    0.109296    11.00000    0.03449    0.02581 =
         0.03093   -0.00547    0.00631   -0.00421
AFIX  23
H54A  2    0.329227    0.801741    0.113948    11.00000   -1.20000
H54B  2    0.362415    0.681190    0.138227    11.00000   -1.20000
AFIX   0
C55   1    0.425958    0.476341   -0.121230    11.00000    0.03384    0.04127 =
         0.03566   -0.00215    0.01685    0.00178
AFIX 137
H55A  2    0.404487    0.441802   -0.162925    11.00000   -1.50000
H55B  2    0.487589    0.434797   -0.092717    11.00000   -1.50000
H55C  2    0.453063    0.549845   -0.125312    11.00000   -1.50000
AFIX   0
C56   1    0.053020    0.600904    0.166086    11.00000    0.04210    0.04378 =
         0.03217   -0.00129    0.01653    0.00163
AFIX 137
H56A  2   -0.015181    0.636318    0.139012    11.00000   -1.50000
H56B  2    0.077832    0.639574    0.206404    11.00000   -1.50000
H56C  2    0.034031    0.526216    0.173953    11.00000   -1.50000
AFIX   0
PART 1 21
SAME S2 > C58
S1    6    0.691835    0.800304    0.473435    21.00000    0.04025    0.02762 =
         0.02872   -0.00177    0.00399    0.00636
O1    4    0.670527    0.729333    0.419432    21.00000    0.11279    0.10651 =
         0.05122   -0.04166   -0.02505    0.04863
O2    4    0.776917    0.884232    0.487473    21.00000    0.04582    0.02232 =
         0.08879   -0.00452    0.03766   -0.00628
O3    4    0.594062    0.822230    0.498059    21.00000    0.02209    0.03933 =
         0.07628    0.00671    0.01993    0.00020
F1    5    0.865631    0.676223    0.519406    21.00000    0.01754    0.05659 =
         0.08196   -0.01221    0.00042    0.01812
F2    5    0.708172    0.610432    0.529572    21.00000    0.05306    0.02757 =
         0.09400    0.00520    0.04241    0.00592
F3    5    0.778582    0.739660    0.589488    21.00000    0.06032    0.09588 =
         0.02888   -0.00715    0.00988    0.02123
C57   1    0.767625    0.700950    0.532603    21.00000    0.02385    0.04370 =
         0.04368   -0.01230    0.01195    0.00926
PART 2 -21
SAME S2 > C58
S1B   6    0.704414    0.787876    0.472295   -21.00000    0.02318    0.02621 =
         0.04501   -0.00082    0.01187   -0.00174
O1B   4    0.713320    0.728955    0.417679   -21.00000    0.05769    0.07420 =
         0.03297   -0.01032    0.00929    0.00268
O2B   4    0.764028    0.886973    0.469232   -21.00000    0.06407    0.03464 =
         0.06827    0.00954    0.04686   -0.00248
O3B   4    0.591503    0.807343    0.478681   -21.00000    0.02518    0.05778 =
         0.05122    0.01095    0.01104    0.00649
F1B   5    0.886568    0.675413    0.531991   -21.00000    0.01323    0.06503 =
         0.05139    0.00410    0.00288    0.01223
F2B   5    0.732179    0.626324    0.549114   -21.00000    0.05299    0.05973 =
         0.09110    0.04220    0.02562    0.00774
F3B   5    0.816160    0.769309    0.590415   -21.00000    0.09457    0.07718 =
         0.04637   -0.02428   -0.02510    0.04474
C57B  1    0.784888    0.711358    0.537837   -21.00000    0.02652    0.03361 =
         0.04387   -0.00026    0.00383   -0.00311
PART 0
S2    6    0.761075    0.566115   -0.013612    11.00000    0.02179    0.04618 =
         0.02616    0.00036    0.00569   -0.00023
O4    4    0.760564    0.469646   -0.049051    11.00000    0.08026    0.08369 =
         0.07316   -0.04865    0.04348   -0.03831
O5    4    0.873346    0.610997    0.014078    11.00000    0.02294    0.04104 =
         0.04550    0.00119    0.01005   -0.00306
O6    4    0.676053    0.646247   -0.040391    11.00000    0.02864    0.10024 =
         0.07939    0.05405    0.01136    0.01863
F4    5    0.785556    0.445095    0.086845    11.00000    0.04030    0.08428 =
         0.08908    0.05589    0.01915    0.01369
F5    5    0.611333    0.475012    0.038219    11.00000    0.02734    0.06981 =
         0.06205    0.01129    0.01641   -0.00721
F6    5    0.712080    0.598816    0.094210    11.00000    0.11579    0.06785 =
         0.06375   -0.02084    0.06119   -0.02392
C58   1    0.715854    0.518654    0.054555    11.00000    0.02420    0.03759 =
         0.03811    0.00208    0.00804    0.00065
PART 1 31
C59   1    0.491172    0.726063    0.284327    31.00000    0.04976    0.05026 =
         0.04983   -0.01863    0.00270    0.00823
AFIX  23
H59A  2    0.435121    0.784819    0.268751    31.00000   -1.20000
H59B  2    0.528091    0.739423    0.329702    31.00000   -1.20000
AFIX   0
CL1   8    0.416100    0.600093    0.276055    31.00000    0.05650    0.06341 =
         0.04857    0.00976    0.01641    0.00878
CL2   8    0.597070    0.728553    0.242357    31.00000    0.05912    0.04672 =
         0.13488   -0.01756    0.03860   -0.01156
PART 2 -31
SAME C59 CL1 CL2
C59B  1    0.503329    0.685699    0.308939   -31.00000    0.06037    0.03744 =
         0.03720    0.00140   -0.00346    0.00758
AFIX  23
H59C  2    0.566395    0.643628    0.337059   -31.00000   -1.20000
H59D  2    0.477247    0.740591    0.334912   -31.00000   -1.20000
AFIX   0
CL1B  8    0.390470    0.601102    0.274759   -31.00000    0.06023    0.09086 =
         0.03469   -0.00791    0.01016   -0.01465
CL2B  8    0.555025    0.750536    0.249506   -31.00000    0.06677    0.04630 =
         0.07007   -0.00042    0.01646   -0.01006
HKLF 4
REM  BO60_0m in P2(1)
REM R1 =  0.0340 for   18066 Fo > 4sig(Fo)  and  0.0519 for all   22462 data
REM    872 parameters refined using    349 restraints
END
WGHT      0.0367      0.0000
REM Instructions for potential hydrogen bonds
HTAB N1 F2_$1
HTAB N1 F2B_$1
HTAB N2 F1_$2
HTAB N2 F1B_$2
HTAB N3 O2_$3
HTAB N3 O2B_$3
HTAB N4 O3
HTAB N4 O3B
HTAB C21 Cl1B
HTAB C22 O3_$3
HTAB C23 F2
HTAB C23 F2B
HTAB N6 F5
HTAB N8 O5_$2
HTAB C46 O6
HTAB C49 O5_$4
HTAB C51 F4_$2
HTAB C52 Cl1B
HTAB C54 O4_$5
HTAB C59 O1
HTAB C59B O1B
REM Highest difference peak  0.444,  deepest hole -0.557,  1-sigma level  0.058
Q1    1   0.7629  0.5329  0.1080  11.00000  0.05    0.44
Q2    1   0.3218  0.5430  0.0106  11.00000  0.05    0.44
Q3    1   0.7661  0.4372 -0.0219  11.00000  0.05    0.43
Q4    1   0.2312  0.5205 -0.0053  11.00000  0.05    0.42
Q5    1   0.2385  0.7592  0.5125  11.00000  0.05    0.40
Q6    1   0.6847  0.5901 -0.0592  11.00000  0.05    0.37
Q7    1   0.2167  0.5430 -0.0482  11.00000  0.05    0.37
Q8    1   0.2381  0.7422  0.5515  11.00000  0.05    0.36
Q9    1   0.7741  0.8501  0.5141  11.00000  0.05    0.34
Q10   1   0.7858  0.4335  0.0468  11.00000  0.05    0.34
Q11   1   0.2250  0.3998 -0.0402  11.00000  0.05    0.33
Q12   1   0.1989  0.6166  0.4414  11.00000  0.05    0.29
Q13   1   0.2022  0.5391  0.0183  11.00000  0.05    0.29
Q14   1   0.0981  0.6152  0.3808  11.00000  0.05    0.29
Q15   1   0.3027  0.5003  0.0584  11.00000  0.05    0.28
Q16   1   0.2369  0.6619  0.0608  11.00000  0.05    0.28
Q17   1   0.3216  0.7434  0.4758  11.00000  0.05    0.28
Q18   1   0.1577  0.5807 -0.0205  11.00000  0.05    0.27
Q19   1   0.1015  0.4739  0.0336  11.00000  0.05    0.27
Q20   1   0.7436  0.5382  0.0282  11.00000  0.05    0.27
;
_shelx_res_checksum              90842
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Co Co1 0.22599(2) 0.74080(2) 0.48710(2) 0.01937(6) Uani d 1 . .
N N1 0.17596(16) 0.88594(16) 0.50613(9) 0.0250(4) Uani d 1 . .
H H1N 0.202133 0.936824 0.477355 0.030 Uiso calc 1 . .
N N2 0.06447(15) 0.72137(15) 0.43196(8) 0.0259(4) Uani d 1 . .
H H2N 0.022958 0.677507 0.457303 0.031 Uiso calc 1 . .
N N3 0.27611(17) 0.59624(16) 0.46631(10) 0.0293(4) Uani d 1 . .
H H3N 0.248908 0.543705 0.493847 0.035 Uiso calc 1 . .
N N4 0.38659(15) 0.75942(16) 0.54171(9) 0.0273(4) Uani d 1 . .
H H4N 0.429277 0.802430 0.516602 0.033 Uiso calc 1 . .
C C1 0.18010(17) 0.67531(17) 0.55641(10) 0.0221(4) Uani d 1 . .
C C2 0.15508(18) 0.62530(17) 0.59859(10) 0.0233(4) Uani d 1 . .
C C3 0.12824(17) 0.56768(17) 0.64983(9) 0.0222(4) Uani d 1 . .
C C4 0.0332(2) 0.5971(2) 0.67176(11) 0.0295(5) Uani d 1 . .
H H4 -0.014296 0.655535 0.652466 0.035 Uiso calc 1 . .
C C5 0.0077(2) 0.5419(3) 0.72122(11) 0.0381(5) Uani d 1 . .
H H5 -0.057567 0.562021 0.735349 0.046 Uiso calc 1 . .
C C6 0.0764(2) 0.4581(3) 0.74996(11) 0.0428(7) Uani d 1 . .
H H6 0.058562 0.420360 0.783891 0.051 Uiso calc 1 . .
C C7 0.1710(2) 0.4285(2) 0.72980(11) 0.0396(6) Uani d 1 . .
H H7 0.218782 0.371064 0.750254 0.048 Uiso calc 1 . .
C C8 0.19740(19) 0.4824(2) 0.67952(11) 0.0302(5) Uani d 1 . .
H H8 0.262372 0.460982 0.665481 0.036 Uiso calc 1 . .
C C9 0.27097(17) 0.80612(19) 0.41753(10) 0.0245(4) Uani d 1 . .
C C10 0.29546(19) 0.85630(19) 0.37578(10) 0.0269(4) Uani d 1 . .
C C11 0.32411(19) 0.91203(17) 0.32458(10) 0.0249(4) Uani d 1 . .
C C12 0.2475(2) 0.91150(19) 0.26354(11) 0.0295(5) Uani d 1 . .
H H12 0.175605 0.875309 0.256457 0.035 Uiso calc 1 . .
C C13 0.2760(2) 0.9629(2) 0.21413(12) 0.0367(5) Uani d 1 . .
H H13 0.223904 0.961540 0.173143 0.044 Uiso calc 1 . .
C C14 0.3799(3) 1.0166(2) 0.22371(13) 0.0398(6) Uani d 1 . .
H H14 0.398795 1.052703 0.189565 0.048 Uiso calc 1 . .
C C15 0.4562(3) 1.0175(2) 0.28327(15) 0.0434(7) Uani d 1 . .
H H15 0.527715 1.054196 0.290004 0.052 Uiso calc 1 . .
C C16 0.4288(2) 0.9653(2) 0.33284(13) 0.0353(5) Uani d 1 . .
H H16 0.482443 0.965683 0.373394 0.042 Uiso calc 1 . .
C C17 0.04871(19) 0.8884(2) 0.48645(11) 0.0298(5) Uani d 1 . .
H H17A 0.021143 0.963983 0.481517 0.036 Uiso calc 1 . .
H H17B 0.017350 0.853221 0.518891 0.036 Uiso calc 1 . .
C C18 0.00871(19) 0.8294(2) 0.42431(11) 0.0300(5) Uani d 1 . .
H H18A -0.076223 0.821484 0.412549 0.036 Uiso calc 1 . .
H H18B 0.030624 0.870218 0.390447 0.036 Uiso calc 1 . .
C C19 0.0467(2) 0.6646(2) 0.37000(11) 0.0342(5) Uani d 1 . .
H H19 0.085022 0.708200 0.342979 0.041 Uiso calc 1 . .
C C20 0.1039(3) 0.5545(2) 0.37961(13) 0.0428(6) Uani d 1 . .
H H20A 0.074878 0.514498 0.411330 0.051 Uiso calc 1 . .
H H20B 0.080063 0.514157 0.339277 0.051 Uiso calc 1 . .
C C21 0.2337(2) 0.5562(2) 0.40102(12) 0.0399(6) Uani d 1 . .
H H21A 0.263483 0.482366 0.398441 0.048 Uiso calc 1 . .
H H21B 0.263566 0.602939 0.372306 0.048 Uiso calc 1 . .
C C22 0.4035(2) 0.5954(2) 0.48753(14) 0.0371(6) Uani d 1 . .
H H22A 0.435929 0.633284 0.456378 0.045 Uiso calc 1 . .
H H22B 0.432306 0.520229 0.491584 0.045 Uiso calc 1 . .
C C23 0.4389(2) 0.6508(2) 0.54976(13) 0.0356(5) Uani d 1 . .
H H23A 0.411949 0.609614 0.581826 0.043 Uiso calc 1 . .
H H23B 0.524007 0.656398 0.564058 0.043 Uiso calc 1 . .
C C24 0.40217(19) 0.8167(2) 0.60386(10) 0.0326(5) Uani d 1 . .
H H24 0.359511 0.775144 0.629613 0.039 Uiso calc 1 . .
C C25 0.3503(2) 0.9283(2) 0.59300(12) 0.0365(5) Uani d 1 . .
H H25A 0.381785 0.965599 0.561265 0.044 Uiso calc 1 . .
H H25B 0.374679 0.969513 0.633007 0.044 Uiso calc 1 . .
C C26 0.2197(2) 0.9300(2) 0.57045(11) 0.0315(5) Uani d 1 . .
H H26A 0.187701 0.887380 0.600058 0.038 Uiso calc 1 . .
H H26B 0.192377 1.005220 0.571076 0.038 Uiso calc 1 . .
C C27 -0.0805(3) 0.6548(3) 0.33523(13) 0.0485(7) Uani d 1 . .
H H27A -0.088185 0.621984 0.293640 0.073 Uiso calc 1 . .
H H27B -0.115760 0.726632 0.329807 0.073 Uiso calc 1 . .
H H27C -0.119498 0.609501 0.359861 0.073 Uiso calc 1 . .
C C28 0.5295(2) 0.8221(3) 0.64130(14) 0.0497(7) Uani d 1 . .
H H28A 0.560187 0.748794 0.649729 0.075 Uiso calc 1 . .
H H28B 0.536036 0.859537 0.681479 0.075 Uiso calc 1 . .
H H28C 0.573378 0.861355 0.616608 0.075 Uiso calc 1 . .
Co Co2 0.23261(2) 0.54263(2) 0.01865(2) 0.01757(6) Uani d 1 . .
N N5 0.29019(15) 0.69043(15) 0.04341(9) 0.0244(4) Uani d 1 . .
H H5N 0.233963 0.741032 0.015845 0.029 Uiso calc 1 . .
N N6 0.34959(14) 0.53764(17) -0.03178(8) 0.0239(3) Uani d 1 . .
H H6N 0.417814 0.498958 -0.004586 0.029 Uiso calc 1 . .
N N7 0.17491(15) 0.39501(15) -0.00536(8) 0.0223(3) Uani d 1 . .
H H7N 0.230683 0.344403 0.022503 0.027 Uiso calc 1 . .
N N8 0.11669(14) 0.54874(15) 0.06975(7) 0.0216(3) Uani d 1 . .
H H8N 0.048813 0.589607 0.043873 0.026 Uiso calc 1 . .
C C29 0.34839(17) 0.48017(17) 0.08770(9) 0.0219(4) Uani d 1 . .
C C30 0.42740(18) 0.43525(18) 0.12509(9) 0.0235(4) Uani d 1 . .
C C31 0.52463(17) 0.38645(18) 0.16944(9) 0.0222(4) Uani d 1 . .
C C32 0.53286(19) 0.27573(19) 0.17816(11) 0.0286(5) Uani d 1 . .
H H32 0.472746 0.230256 0.155126 0.034 Uiso calc 1 . .
C C33 0.6291(2) 0.2308(2) 0.22065(11) 0.0348(5) Uani d 1 . .
H H33 0.633967 0.154775 0.226044 0.042 Uiso calc 1 . .
C C34 0.71686(19) 0.2948(2) 0.25480(10) 0.0352(5) Uani d 1 . .
H H34 0.781918 0.263504 0.283697 0.042 Uiso calc 1 . .
C C35 0.7094(2) 0.4057(2) 0.24661(12) 0.0397(6) Uani d 1 . .
H H35 0.769803 0.450554 0.269971 0.048 Uiso calc 1 . .
C C36 0.6140(2) 0.4516(2) 0.20435(11) 0.0326(5) Uani d 1 . .
H H36 0.609529 0.527630 0.199170 0.039 Uiso calc 1 . .
C C37 0.12161(16) 0.60579(17) -0.05219(9) 0.0208(4) Uani d 1 . .
C C38 0.05723(17) 0.65390(17) -0.09550(9) 0.0218(4) Uani d 1 . .
C C39 -0.01624(17) 0.70998(17) -0.14853(9) 0.0213(4) Uani d 1 . .
C C40 -0.13659(19) 0.70282(19) -0.16176(10) 0.0275(4) Uani d 1 . .
H H40 -0.170556 0.660721 -0.135243 0.033 Uiso calc 1 . .
C C41 -0.2068(2) 0.7569(2) -0.21348(11) 0.0362(5) Uani d 1 . .
H H41 -0.288337 0.752055 -0.221974 0.043 Uiso calc 1 . .
C C42 -0.1575(2) 0.8180(2) -0.25253(11) 0.0393(6) Uani d 1 . .
H H42 -0.205294 0.854604 -0.287930 0.047 Uiso calc 1 . .
C C43 -0.0389(2) 0.8256(2) -0.23998(11) 0.0357(5) Uani d 1 . .
H H43 -0.005428 0.867340 -0.266854 0.043 Uiso calc 1 . .
C C44 0.03152(19) 0.77238(18) -0.18824(10) 0.0274(4) Uani d 1 . .
H H44 0.112915 0.778514 -0.179796 0.033 Uiso calc 1 . .
C C45 0.40012(19) 0.7033(2) 0.02585(12) 0.0306(5) Uani d 1 . .
H H45A 0.463891 0.669858 0.058398 0.037 Uiso calc 1 . .
H H45B 0.417709 0.780841 0.022930 0.037 Uiso calc 1 . .
C C46 0.3882(2) 0.6496(2) -0.03681(12) 0.0302(5) Uani d 1 . .
H H46A 0.331146 0.688619 -0.070426 0.036 Uiso calc 1 . .
H H46B 0.463140 0.649889 -0.047581 0.036 Uiso calc 1 . .
C C47 0.32107(19) 0.4804(2) -0.09431(10) 0.0270(4) Uani d 1 . .
H H47 0.258128 0.520900 -0.124563 0.032 Uiso calc 1 . .
C C48 0.2788(2) 0.3669(2) -0.08736(11) 0.0295(5) Uani d 1 . .
H H48A 0.337745 0.329309 -0.054003 0.035 Uiso calc 1 . .
H H48B 0.271897 0.327716 -0.127544 0.035 Uiso calc 1 . .
C C49 0.1639(2) 0.36053(19) -0.07085(10) 0.0280(4) Uani d 1 . .
H H49A 0.107004 0.407064 -0.100105 0.034 Uiso calc 1 . .
H H49B 0.134997 0.285437 -0.076387 0.034 Uiso calc 1 . .
C C50 0.06417(18) 0.38286(19) 0.01145(10) 0.0261(4) Uani d 1 . .
H H50A 0.045586 0.305520 0.014122 0.031 Uiso calc 1 . .
H H50B 0.001079 0.417187 -0.021125 0.031 Uiso calc 1 . .
C C51 0.07717(19) 0.43658(18) 0.07439(11) 0.0270(4) Uani d 1 . .
H H51A 0.002443 0.436712 0.085388 0.032 Uiso calc 1 . .
H H51B 0.134125 0.397073 0.107800 0.032 Uiso calc 1 . .
C C52 0.15078(19) 0.6018(2) 0.13300(10) 0.0275(4) Uani d 1 . .
H H52 0.217019 0.560464 0.160068 0.033 Uiso calc 1 . .
C C53 0.1913(2) 0.7163(2) 0.12757(11) 0.0332(5) Uani d 1 . .
H H53A 0.130624 0.755035 0.095749 0.040 Uiso calc 1 . .
H H53B 0.200141 0.752920 0.168719 0.040 Uiso calc 1 . .
C C54 0.3029(2) 0.7258(2) 0.10930(11) 0.0309(5) Uani d 1 . .
H H54A 0.329227 0.801741 0.113948 0.037 Uiso calc 1 . .
H H54B 0.362415 0.681190 0.138227 0.037 Uiso calc 1 . .
C C55 0.4260(2) 0.4763(2) -0.12123(12) 0.0355(5) Uani d 1 . .
H H55A 0.404487 0.441802 -0.162925 0.053 Uiso calc 1 . .
H H55B 0.487589 0.434797 -0.092717 0.053 Uiso calc 1 . .
H H55C 0.453063 0.549845 -0.125312 0.053 Uiso calc 1 . .
C C56 0.0530(2) 0.6009(2) 0.16609(12) 0.0381(6) Uani d 1 . .
H H56A -0.015181 0.636318 0.139012 0.057 Uiso calc 1 . .
H H56B 0.077832 0.639574 0.206404 0.057 Uiso calc 1 . .
H H56C 0.034031 0.526216 0.173953 0.057 Uiso calc 1 . .
S S1 0.6918(7) 0.8003(6) 0.4734(3) 0.0332(11) Uani d 0.50(2) A 1
O O1 0.6705(15) 0.7293(12) 0.4194(5) 0.099(4) Uani d 0.50(2) A 1
O O2 0.7769(14) 0.8842(10) 0.4875(8) 0.049(3) Uani d 0.50(2) A 1
O O3 0.5941(9) 0.8222(11) 0.4981(7) 0.045(2) Uani d 0.50(2) A 1
F F1 0.8656(9) 0.6762(12) 0.5194(7) 0.054(2) Uani d 0.50(2) A 1
F F2 0.7082(10) 0.6104(7) 0.5296(6) 0.054(2) Uani d 0.50(2) A 1
F F3 0.7786(8) 0.7397(10) 0.5895(4) 0.062(2) Uani d 0.50(2) A 1
C C57 0.7676(10) 0.7009(9) 0.5326(5) 0.037(2) Uani d 0.50(2) A 1
S S1B 0.7044(6) 0.7879(6) 0.4723(3) 0.0309(9) Uani d 0.50(2) A 2
O O1B 0.7133(8) 0.7290(9) 0.4177(4) 0.055(2) Uani d 0.50(2) A 2
O O2B 0.7640(16) 0.8870(12) 0.4692(7) 0.050(3) Uani d 0.50(2) A 2
O O3B 0.5915(9) 0.8073(13) 0.4787(5) 0.045(2) Uani d 0.50(2) A 2
F F1B 0.8866(9) 0.6754(12) 0.5320(5) 0.0443(17) Uani d 0.50(2) A 2
F F2B 0.7322(10) 0.6263(10) 0.5491(7) 0.067(3) Uani d 0.50(2) A 2
F F3B 0.8162(13) 0.7693(10) 0.5904(5) 0.081(3) Uani d 0.50(2) A 2
C C57B 0.7849(11) 0.7114(10) 0.5378(6) 0.036(2) Uani d 0.50(2) A 2
S S2 0.76108(5) 0.56611(5) -0.01361(3) 0.03150(14) Uani d 1 . .
O O4 0.7606(2) 0.4696(2) -0.04905(13) 0.0746(9) Uani d 1 . .
O O5 0.87335(14) 0.61100(16) 0.01408(9) 0.0363(4) Uani d 1 . .
O O6 0.67605(17) 0.6462(2) -0.04039(13) 0.0700(8) Uani d 1 . .
F F4 0.78556(16) 0.44510(19) 0.08685(11) 0.0708(7) Uani d 1 . .
F F5 0.61133(13) 0.47501(17) 0.03822(9) 0.0522(5) Uani d 1 . .
F F6 0.7121(2) 0.59882(19) 0.09421(10) 0.0754(7) Uani d 1 . .
C C58 0.7159(2) 0.5187(2) 0.05455(12) 0.0333(5) Uani d 1 . .
C C59 0.4912(6) 0.7261(7) 0.2843(4) 0.052(2) Uani d 0.545(12) B 1
H H59A 0.435121 0.784819 0.268751 0.062 Uiso calc 0.545(12) B 1
H H59B 0.528091 0.739423 0.329702 0.062 Uiso calc 0.545(12) B 1
Cl Cl1 0.4161(7) 0.6001(5) 0.2761(3) 0.0557(11) Uani d 0.545(12) B 1
Cl Cl2 0.5971(4) 0.7286(3) 0.24236(19) 0.0778(8) Uani d 0.545(12) B 1
C C59B 0.5033(7) 0.6857(7) 0.3089(4) 0.0481(19) Uani d 0.455(12) B 2
H H59C 0.566395 0.643628 0.337059 0.058 Uiso calc 0.455(12) B 2
H H59D 0.477247 0.740591 0.334912 0.058 Uiso calc 0.455(12) B 2
Cl Cl1B 0.3905(8) 0.6011(7) 0.2748(4) 0.0624(17) Uani d 0.455(12) B 2
Cl Cl2B 0.5550(6) 0.7505(3) 0.24951(15) 0.0614(13) Uani d 0.455(12) B 2
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
Co1 0.02035(12) 0.01829(12) 0.02225(12) -0.00115(10) 0.01053(9) 0.00103(10)
N1 0.0258(9) 0.0234(9) 0.0276(9) -0.0002(7) 0.0105(7) -0.0012(7)
N2 0.0274(8) 0.0278(10) 0.0228(8) -0.0068(7) 0.0069(6) 0.0003(7)
N3 0.0342(10) 0.0217(9) 0.0375(10) -0.0002(8) 0.0191(8) -0.0024(8)
N4 0.0220(8) 0.0297(10) 0.0312(9) -0.0030(7) 0.0088(7) 0.0039(8)
C1 0.0213(9) 0.0213(10) 0.0255(10) -0.0017(8) 0.0092(7) -0.0009(8)
C2 0.0240(9) 0.0225(10) 0.0243(9) -0.0033(8) 0.0082(7) -0.0031(8)
C3 0.0239(9) 0.0256(10) 0.0181(8) -0.0094(8) 0.0072(7) -0.0037(7)
C4 0.0331(11) 0.0298(12) 0.0290(11) -0.0037(9) 0.0142(9) -0.0035(9)
C5 0.0426(13) 0.0474(14) 0.0305(11) -0.0165(13) 0.0207(10) -0.0068(12)
C6 0.0517(16) 0.0579(18) 0.0193(10) -0.0209(14) 0.0100(10) 0.0040(11)
C7 0.0420(14) 0.0449(15) 0.0262(11) -0.0104(12) -0.0013(10) 0.0122(10)
C8 0.0240(10) 0.0372(13) 0.0276(11) -0.0039(9) 0.0035(8) 0.0030(9)
C9 0.0262(9) 0.0236(10) 0.0265(9) -0.0025(9) 0.0120(7) -0.0001(9)
C10 0.0293(10) 0.0253(11) 0.0291(10) -0.0042(9) 0.0129(8) -0.0017(8)
C11 0.0312(11) 0.0192(10) 0.0290(10) -0.0017(8) 0.0163(8) 0.0007(8)
C12 0.0299(11) 0.0257(11) 0.0342(12) 0.0001(9) 0.0110(9) 0.0017(9)
C13 0.0503(15) 0.0301(12) 0.0312(12) 0.0072(11) 0.0133(11) 0.0035(10)
C14 0.0528(16) 0.0325(14) 0.0447(14) 0.0062(11) 0.0312(12) 0.0114(11)
C15 0.0414(14) 0.0362(15) 0.0600(18) -0.0104(11) 0.0266(13) 0.0064(12)
C16 0.0377(13) 0.0325(13) 0.0378(13) -0.0110(10) 0.0137(10) 0.0005(10)
C17 0.0261(10) 0.0316(12) 0.0326(11) 0.0062(9) 0.0094(8) 0.0001(9)
C18 0.0244(10) 0.0348(13) 0.0300(11) 0.0020(9) 0.0060(8) 0.0050(9)
C19 0.0404(13) 0.0349(13) 0.0265(11) -0.0136(10) 0.0075(9) -0.0046(9)
C20 0.0594(16) 0.0325(14) 0.0382(12) -0.0123(12) 0.0159(12) -0.0104(11)
C21 0.0562(16) 0.0296(13) 0.0418(13) -0.0018(11) 0.0267(12) -0.0115(11)
C22 0.0313(12) 0.0285(12) 0.0592(16) 0.0079(10) 0.0253(11) 0.0015(11)
C23 0.0238(11) 0.0369(13) 0.0486(14) 0.0072(10) 0.0138(10) 0.0115(11)
C24 0.0277(10) 0.0395(14) 0.0285(10) -0.0078(10) 0.0034(8) 0.0002(10)
C25 0.0382(13) 0.0348(13) 0.0358(12) -0.0114(10) 0.0084(10) -0.0114(10)
C26 0.0375(12) 0.0271(11) 0.0315(11) -0.0008(10) 0.0121(9) -0.0078(9)
C27 0.0493(16) 0.0542(18) 0.0362(13) -0.0227(14) 0.0008(11) -0.0007(12)
C28 0.0317(13) 0.064(2) 0.0458(15) -0.0097(13) -0.0022(11) 0.0031(14)
Co2 0.01427(11) 0.01756(12) 0.01917(12) 0.00037(10) 0.00138(8) 0.00328(10)
N5 0.0237(8) 0.0208(9) 0.0270(9) -0.0001(7) 0.0036(7) 0.0014(7)
N6 0.0191(7) 0.0285(9) 0.0245(8) 0.0020(8) 0.0064(6) 0.0021(8)
N7 0.0204(8) 0.0229(9) 0.0229(8) -0.0014(7) 0.0041(6) 0.0010(7)
N8 0.0204(7) 0.0219(8) 0.0218(7) 0.0011(7) 0.0043(6) 0.0024(7)
C29 0.0194(9) 0.0221(10) 0.0227(9) 0.0012(7) 0.0031(7) 0.0023(7)
C30 0.0219(9) 0.0258(10) 0.0221(9) 0.0018(8) 0.0043(7) 0.0032(8)
C31 0.0182(9) 0.0293(11) 0.0187(9) 0.0040(8) 0.0043(7) 0.0049(8)
C32 0.0262(10) 0.0293(12) 0.0292(10) 0.0030(8) 0.0053(8) 0.0041(8)
C33 0.0366(12) 0.0335(13) 0.0346(11) 0.0114(10) 0.0098(9) 0.0139(10)
C34 0.0259(10) 0.0513(15) 0.0263(10) 0.0128(11) 0.0034(8) 0.0145(11)
C35 0.0286(12) 0.0498(16) 0.0339(12) 0.0005(11) -0.0040(9) 0.0050(11)
C36 0.0280(11) 0.0312(12) 0.0329(11) -0.0007(9) -0.0019(9) 0.0053(9)
C37 0.0175(8) 0.0216(9) 0.0231(9) -0.0011(7) 0.0050(7) 0.0021(7)
C38 0.0211(9) 0.0221(10) 0.0214(9) 0.0025(8) 0.0041(7) 0.0013(7)
C39 0.0241(9) 0.0193(9) 0.0179(8) 0.0034(7) 0.0012(7) -0.0007(7)
C40 0.0261(10) 0.0272(10) 0.0255(10) -0.0014(8) 0.0002(8) 0.0021(8)
C41 0.0279(11) 0.0369(13) 0.0352(12) 0.0005(10) -0.0071(9) 0.0039(10)
C42 0.0452(13) 0.0383(14) 0.0256(10) 0.0069(11) -0.0061(9) 0.0118(10)
C43 0.0466(13) 0.0333(13) 0.0255(10) 0.0019(11) 0.0067(9) 0.0109(9)
C44 0.0279(10) 0.0285(11) 0.0253(10) 0.0038(8) 0.0060(8) 0.0042(8)
C45 0.0237(10) 0.0274(11) 0.0406(12) -0.0075(9) 0.0081(9) -0.0018(9)
C46 0.0246(10) 0.0291(12) 0.0388(12) -0.0056(9) 0.0116(9) 0.0025(10)
C47 0.0265(10) 0.0318(12) 0.0228(10) -0.0004(9) 0.0068(8) 0.0008(8)
C48 0.0331(11) 0.0280(12) 0.0293(11) -0.0006(9) 0.0118(9) -0.0057(9)
C49 0.0306(11) 0.0264(11) 0.0251(10) -0.0036(9) 0.0042(8) -0.0038(8)
C50 0.0231(10) 0.0252(11) 0.0305(11) -0.0067(8) 0.0080(8) 0.0007(8)
C51 0.0263(10) 0.0263(11) 0.0307(11) -0.0011(8) 0.0115(8) 0.0042(9)
C52 0.0288(10) 0.0313(12) 0.0220(9) 0.0011(9) 0.0060(8) -0.0026(8)
C53 0.0380(12) 0.0321(13) 0.0297(11) 0.0016(10) 0.0096(9) -0.0045(9)
C54 0.0345(11) 0.0258(12) 0.0309(10) -0.0042(9) 0.0063(9) -0.0055(9)
C55 0.0338(12) 0.0413(14) 0.0357(12) 0.0018(11) 0.0169(10) -0.0022(11)
C56 0.0421(13) 0.0438(15) 0.0322(12) 0.0016(12) 0.0165(10) -0.0013(11)
S1 0.040(2) 0.0276(14) 0.0287(12) 0.0064(12) 0.0040(11) -0.0018(8)
O1 0.113(8) 0.107(6) 0.051(4) 0.049(6) -0.025(5) -0.042(4)
O2 0.046(3) 0.022(3) 0.089(8) -0.006(3) 0.038(5) -0.005(4)
O3 0.022(2) 0.039(3) 0.076(7) 0.000(2) 0.020(4) 0.007(4)
F1 0.018(3) 0.057(3) 0.082(6) 0.018(3) 0.000(3) -0.012(4)
F2 0.053(4) 0.028(2) 0.094(6) 0.006(2) 0.042(4) 0.005(3)
F3 0.060(4) 0.096(6) 0.029(3) 0.021(3) 0.010(3) -0.007(3)
C57 0.024(3) 0.044(4) 0.044(4) 0.009(3) 0.012(3) -0.012(3)
S1B 0.0232(11) 0.0262(17) 0.0450(15) -0.0017(13) 0.0119(8) -0.0008(10)
O1B 0.058(4) 0.074(4) 0.033(3) 0.003(4) 0.009(3) -0.010(3)
O2B 0.064(6) 0.035(3) 0.068(6) -0.002(3) 0.047(5) 0.010(4)
O3B 0.025(2) 0.058(5) 0.051(5) 0.006(3) 0.011(3) 0.011(4)
F1B 0.013(3) 0.065(3) 0.051(3) 0.012(3) 0.003(3) 0.004(3)
F2B 0.053(4) 0.060(5) 0.091(6) 0.008(3) 0.026(4) 0.042(4)
F3B 0.095(7) 0.077(6) 0.046(3) 0.045(5) -0.025(4) -0.024(3)
C57B 0.027(4) 0.034(3) 0.044(4) -0.003(3) 0.004(3) 0.000(3)
S2 0.0218(2) 0.0462(4) 0.0262(3) -0.0002(2) 0.00569(19) 0.0004(2)
O4 0.0803(18) 0.0837(19) 0.0732(17) -0.0383(16) 0.0435(14) -0.0486(15)
O5 0.0229(8) 0.0410(10) 0.0455(10) -0.0031(7) 0.0101(7) 0.0012(8)
O6 0.0286(10) 0.100(2) 0.0794(16) 0.0186(12) 0.0114(10) 0.0540(16)
F4 0.0403(10) 0.0843(15) 0.0891(15) 0.0137(10) 0.0192(9) 0.0559(13)
F5 0.0273(8) 0.0698(12) 0.0620(11) -0.0072(8) 0.0164(7) 0.0113(10)
F6 0.1158(18) 0.0679(14) 0.0638(12) -0.0239(13) 0.0612(13) -0.0208(11)
C58 0.0242(10) 0.0376(14) 0.0381(12) 0.0006(9) 0.0080(9) 0.0021(10)
C59 0.050(3) 0.050(4) 0.050(4) 0.008(3) 0.003(3) -0.019(3)
Cl1 0.057(3) 0.0634(18) 0.0486(14) 0.0088(15) 0.0164(14) 0.0098(12)
Cl2 0.0591(16) 0.0467(13) 0.135(2) -0.0116(11) 0.0386(14) -0.0176(13)
C59B 0.060(4) 0.037(4) 0.037(4) 0.008(3) -0.003(3) 0.001(3)
Cl1B 0.060(3) 0.091(3) 0.0347(14) -0.015(2) 0.0102(16) -0.0079(15)
Cl2B 0.067(2) 0.0463(14) 0.0701(15) -0.0101(15) 0.0165(13) -0.0004(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C9 Co1 C1 179.67(9) y
C9 Co1 N1 87.08(9) y
C1 Co1 N1 92.91(8) y
C9 Co1 N3 91.84(9) y
C1 Co1 N3 88.17(9) y
N1 Co1 N3 178.87(8) y
C9 Co1 N4 89.79(8) y
C1 Co1 N4 90.54(8) y
N1 Co1 N4 93.92(8) y
N3 Co1 N4 86.43(8) y
C9 Co1 N2 90.20(8) y
C1 Co1 N2 89.47(8) y
N1 Co1 N2 86.35(8) y
N3 Co1 N2 93.30(8) y
N4 Co1 N2 179.73(9) y
C26 N1 C17 110.60(18) ?
C26 N1 Co1 119.21(15) ?
C17 N1 Co1 107.90(14) ?
C26 N1 H1N 106.1 ?
C17 N1 H1N 106.1 ?
Co1 N1 H1N 106.1 ?
C18 N2 C19 111.72(18) ?
C18 N2 Co1 107.15(13) ?
C19 N2 Co1 119.05(15) ?
C18 N2 H2N 106.0 ?
C19 N2 H2N 106.0 ?
Co1 N2 H2N 106.0 ?
C21 N3 C22 111.53(19) ?
C21 N3 Co1 118.69(16) ?
C22 N3 Co1 106.67(15) ?
C21 N3 H3N 106.4 ?
C22 N3 H3N 106.4 ?
Co1 N3 H3N 106.4 ?
C23 N4 C24 112.04(19) ?
C23 N4 Co1 106.26(15) ?
C24 N4 Co1 117.80(14) ?
C23 N4 H4N 106.7 ?
C24 N4 H4N 106.7 ?
Co1 N4 H4N 106.7 ?
C2 C1 Co1 174.06(19) y
C1 C2 C3 178.3(2) ?
C8 C3 C4 118.5(2) ?
C8 C3 C2 120.8(2) ?
C4 C3 C2 120.7(2) ?
C5 C4 C3 120.7(2) ?
C5 C4 H4 119.7 ?
C3 C4 H4 119.7 ?
C6 C5 C4 120.2(2) ?
C6 C5 H5 119.9 ?
C4 C5 H5 119.9 ?
C5 C6 C7 120.2(2) ?
C5 C6 H6 119.9 ?
C7 C6 H6 119.9 ?
C6 C7 C8 120.5(3) ?
C6 C7 H7 119.8 ?
C8 C7 H7 119.8 ?
C7 C8 C3 119.9(2) ?
C7 C8 H8 120.0 ?
C3 C8 H8 120.0 ?
C10 C9 Co1 173.7(2) ?
C9 C10 C11 177.6(2) ?
C16 C11 C12 117.9(2) ?
C16 C11 C10 121.5(2) ?
C12 C11 C10 120.5(2) ?
C13 C12 C11 120.6(2) ?
C13 C12 H12 119.7 ?
C11 C12 H12 119.7 ?
C12 C13 C14 120.5(2) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C13 C14 C15 119.7(2) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C16 C15 C14 120.3(3) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C11 121.1(3) ?
C15 C16 H16 119.4 ?
C11 C16 H16 119.4 ?
N1 C17 C18 108.18(18) ?
N1 C17 H17A 110.1 ?
C18 C17 H17A 110.1 ?
N1 C17 H17B 110.1 ?
C18 C17 H17B 110.1 ?
H17A C17 H17B 108.4 ?
N2 C18 C17 107.98(18) ?
N2 C18 H18A 110.1 ?
C17 C18 H18A 110.1 ?
N2 C18 H18B 110.1 ?
C17 C18 H18B 110.1 ?
H18A C18 H18B 108.4 ?
N2 C19 C20 110.3(2) ?
N2 C19 C27 112.1(2) ?
C20 C19 C27 110.9(2) ?
N2 C19 H19 107.8 ?
C20 C19 H19 107.8 ?
C27 C19 H19 107.8 ?
C21 C20 C19 115.2(2) ?
C21 C20 H20A 108.5 ?
C19 C20 H20A 108.5 ?
C21 C20 H20B 108.5 ?
C19 C20 H20B 108.5 ?
H20A C20 H20B 107.5 ?
N3 C21 C20 111.8(2) ?
N3 C21 H21A 109.3 ?
C20 C21 H21A 109.3 ?
N3 C21 H21B 109.3 ?
C20 C21 H21B 109.3 ?
H21A C21 H21B 107.9 ?
N3 C22 C23 107.92(19) ?
N3 C22 H22A 110.1 ?
C23 C22 H22A 110.1 ?
N3 C22 H22B 110.1 ?
C23 C22 H22B 110.1 ?
H22A C22 H22B 108.4 ?
N4 C23 C22 107.6(2) ?
N4 C23 H23A 110.2 ?
C22 C23 H23A 110.2 ?
N4 C23 H23B 110.2 ?
C22 C23 H23B 110.2 ?
H23A C23 H23B 108.5 ?
N4 C24 C25 110.03(19) ?
N4 C24 C28 111.9(2) ?
C25 C24 C28 110.9(2) ?
N4 C24 H24 108.0 ?
C25 C24 H24 108.0 ?
C28 C24 H24 108.0 ?
C24 C25 C26 114.4(2) ?
C24 C25 H25A 108.7 ?
C26 C25 H25A 108.7 ?
C24 C25 H25B 108.7 ?
C26 C25 H25B 108.7 ?
H25A C25 H25B 107.6 ?
N1 C26 C25 112.5(2) ?
N1 C26 H26A 109.1 ?
C25 C26 H26A 109.1 ?
N1 C26 H26B 109.1 ?
C25 C26 H26B 109.1 ?
H26A C26 H26B 107.8 ?
C19 C27 H27A 109.5 ?
C19 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C19 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C24 C28 H28A 109.5 ?
C24 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C24 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C37 Co2 C29 177.67(9) y
C37 Co2 N7 92.41(8) y
C29 Co2 N7 88.10(8) y
C37 Co2 N5 87.84(8) y
C29 Co2 N5 91.66(8) y
N7 Co2 N5 179.53(8) y
C37 Co2 N6 90.34(8) y
C29 Co2 N6 87.36(8) y
N7 Co2 N6 94.17(8) y
N5 Co2 N6 86.23(8) y
C37 Co2 N8 89.93(8) y
C29 Co2 N8 92.37(8) y
N7 Co2 N8 86.38(7) y
N5 Co2 N8 93.23(8) y
N6 Co2 N8 179.38(8) y
C54 N5 C45 110.68(17) ?
C54 N5 Co2 118.69(14) ?
C45 N5 Co2 107.45(14) ?
C54 N5 H5N 106.4 ?
C45 N5 H5N 106.4 ?
Co2 N5 H5N 106.4 ?
C46 N6 C47 112.16(17) ?
C46 N6 Co2 106.98(14) ?
C47 N6 Co2 119.56(13) ?
C46 N6 H6N 105.7 ?
C47 N6 H6N 105.7 ?
Co2 N6 H6N 105.7 ?
C49 N7 C50 111.01(17) ?
C49 N7 Co2 117.62(14) ?
C50 N7 Co2 107.65(14) ?
C49 N7 H7N 106.7 ?
C50 N7 H7N 106.7 ?
Co2 N7 H7N 106.7 ?
C51 N8 C52 111.41(16) ?
C51 N8 Co2 106.60(13) ?
C52 N8 Co2 118.33(13) ?
C51 N8 H8N 106.6 ?
C52 N8 H8N 106.6 ?
Co2 N8 H8N 106.6 ?
C30 C29 Co2 171.40(19) y
C29 C30 C31 177.2(2) ?
C32 C31 C36 118.65(19) ?
C32 C31 C30 121.6(2) ?
C36 C31 C30 119.7(2) ?
C31 C32 C33 120.3(2) ?
C31 C32 H32 119.9 ?
C33 C32 H32 119.9 ?
C34 C33 C32 121.0(2) ?
C34 C33 H33 119.5 ?
C32 C33 H33 119.5 ?
C33 C34 C35 119.3(2) ?
C33 C34 H34 120.4 ?
C35 C34 H34 120.4 ?
C34 C35 C36 120.3(2) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C35 C36 C31 120.5(2) ?
C35 C36 H36 119.8 ?
C31 C36 H36 119.8 ?
C38 C37 Co2 174.23(19) ?
C37 C38 C39 177.7(2) ?
C44 C39 C40 118.59(18) ?
C44 C39 C38 120.33(19) ?
C40 C39 C38 121.08(19) ?
C41 C40 C39 120.6(2) ?
C41 C40 H40 119.7 ?
C39 C40 H40 119.7 ?
C42 C41 C40 119.9(2) ?
C42 C41 H41 120.1 ?
C40 C41 H41 120.1 ?
C43 C42 C41 120.1(2) ?
C43 C42 H42 120.0 ?
C41 C42 H42 120.0 ?
C42 C43 C44 120.3(2) ?
C42 C43 H43 119.9 ?
C44 C43 H43 119.9 ?
C43 C44 C39 120.6(2) ?
C43 C44 H44 119.7 ?
C39 C44 H44 119.7 ?
N5 C45 C46 108.36(18) ?
N5 C45 H45A 110.0 ?
C46 C45 H45A 110.0 ?
N5 C45 H45B 110.0 ?
C46 C45 H45B 110.0 ?
H45A C45 H45B 108.4 ?
N6 C46 C45 107.75(19) ?
N6 C46 H46A 110.2 ?
C45 C46 H46A 110.2 ?
N6 C46 H46B 110.2 ?
C45 C46 H46B 110.2 ?
H46A C46 H46B 108.5 ?
N6 C47 C48 110.43(18) ?
N6 C47 C55 110.81(19) ?
C48 C47 C55 109.9(2) ?
N6 C47 H47 108.5 ?
C48 C47 H47 108.5 ?
C55 C47 H47 108.5 ?
C47 C48 C49 115.0(2) ?
C47 C48 H48A 108.5 ?
C49 C48 H48A 108.5 ?
C47 C48 H48B 108.5 ?
C49 C48 H48B 108.5 ?
H48A C48 H48B 107.5 ?
N7 C49 C48 111.35(18) ?
N7 C49 H49A 109.4 ?
C48 C49 H49A 109.4 ?
N7 C49 H49B 109.4 ?
C48 C49 H49B 109.4 ?
H49A C49 H49B 108.0 ?
N7 C50 C51 107.53(17) ?
N7 C50 H50A 110.2 ?
C51 C50 H50A 110.2 ?
N7 C50 H50B 110.2 ?
C51 C50 H50B 110.2 ?
H50A C50 H50B 108.5 ?
N8 C51 C50 108.08(17) ?
N8 C51 H51A 110.1 ?
C50 C51 H51A 110.1 ?
N8 C51 H51B 110.1 ?
C50 C51 H51B 110.1 ?
H51A C51 H51B 108.4 ?
N8 C52 C53 110.84(18) ?
N8 C52 C56 112.26(19) ?
C53 C52 C56 110.3(2) ?
N8 C52 H52 107.8 ?
C53 C52 H52 107.8 ?
C56 C52 H52 107.8 ?
C54 C53 C52 115.0(2) ?
C54 C53 H53A 108.5 ?
C52 C53 H53A 108.5 ?
C54 C53 H53B 108.5 ?
C52 C53 H53B 108.5 ?
H53A C53 H53B 107.5 ?
N5 C54 C53 111.57(18) ?
N5 C54 H54A 109.3 ?
C53 C54 H54A 109.3 ?
N5 C54 H54B 109.3 ?
C53 C54 H54B 109.3 ?
H54A C54 H54B 108.0 ?
C47 C55 H55A 109.5 ?
C47 C55 H55B 109.5 ?
H55A C55 H55B 109.5 ?
C47 C55 H55C 109.5 ?
H55A C55 H55C 109.5 ?
H55B C55 H55C 109.5 ?
C52 C56 H56A 109.5 ?
C52 C56 H56B 109.5 ?
H56A C56 H56B 109.5 ?
C52 C56 H56C 109.5 ?
H56A C56 H56C 109.5 ?
H56B C56 H56C 109.5 ?
O2 S1 O1 125.5(12) ?
O2 S1 O3 112.9(9) ?
O1 S1 O3 115.9(7) ?
O2 S1 C57 98.2(8) ?
O1 S1 C57 96.7(8) ?
O3 S1 C57 99.4(7) ?
F3 C57 F1 115.0(10) ?
F3 C57 F2 106.0(9) ?
F1 C57 F2 107.1(10) ?
F3 C57 S1 109.3(8) ?
F1 C57 S1 107.7(9) ?
F2 C57 S1 111.8(8) ?
O3B S1B O1B 117.0(6) ?
O3B S1B O2B 111.2(11) ?
O1B S1B O2B 104.5(9) ?
O3B S1B C57B 109.9(8) ?
O1B S1B C57B 105.0(7) ?
O2B S1B C57B 108.8(8) ?
F2B C57B F3B 108.5(10) ?
F2B C57B F1B 104.7(11) ?
F3B C57B F1B 102.0(10) ?
F2B C57B S1B 113.7(8) ?
F3B C57B S1B 112.4(9) ?
F1B C57B S1B 114.6(9) ?
O4 S2 O6 117.27(19) ?
O4 S2 O5 115.03(14) ?
O6 S2 O5 113.12(15) ?
O4 S2 C58 102.53(14) ?
O6 S2 C58 102.98(12) ?
O5 S2 C58 103.30(11) ?
F4 C58 F5 106.6(2) ?
F4 C58 F6 107.1(2) ?
F5 C58 F6 106.7(2) ?
F4 C58 S2 112.40(18) ?
F5 C58 S2 112.21(17) ?
F6 C58 S2 111.39(18) ?
Cl2 C59 Cl1 112.2(4) ?
Cl2 C59 H59A 109.2 ?
Cl1 C59 H59A 109.2 ?
Cl2 C59 H59B 109.2 ?
Cl1 C59 H59B 109.2 ?
H59A C59 H59B 107.9 ?
Cl1B C59B Cl2B 110.2(5) ?
Cl1B C59B H59C 109.6 ?
Cl2B C59B H59C 109.6 ?
Cl1B C59B H59D 109.6 ?
Cl2B C59B H59D 109.6 ?
H59C C59B H59D 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C9 1.926(2) y
Co1 C1 1.927(2) y
Co1 N1 1.9768(19) y
Co1 N3 1.982(2) y
Co1 N4 1.9985(18) y
Co1 N2 2.0126(18) y
N1 C26 1.473(3) ?
N1 C17 1.477(3) ?
N1 H1N 1.0000 ?
N2 C18 1.487(3) ?
N2 C19 1.494(3) ?
N2 H2N 1.0000 ?
N3 C21 1.472(3) ?
N3 C22 1.479(3) ?
N3 H3N 1.0000 ?
N4 C23 1.478(3) ?
N4 C24 1.503(3) ?
N4 H4N 1.0000 ?
C1 C2 1.215(3) y
C2 C3 1.438(3) y
C3 C8 1.396(3) ?
C3 C4 1.401(3) ?
C4 C5 1.383(3) ?
C4 H4 0.9500 ?
C5 C6 1.373(4) ?
C5 H5 0.9500 ?
C6 C7 1.375(4) ?
C6 H6 0.9500 ?
C7 C8 1.395(3) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C10 1.206(3) y
C10 C11 1.435(3) y
C11 C16 1.391(3) ?
C11 C12 1.409(3) ?
C12 C13 1.376(4) ?
C12 H12 0.9500 ?
C13 C14 1.381(4) ?
C13 H13 0.9500 ?
C14 C15 1.383(4) ?
C14 H14 0.9500 ?
C15 C16 1.377(4) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.509(3) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 C20 1.518(4) ?
C19 C27 1.523(4) ?
C19 H19 1.0000 ?
C20 C21 1.507(4) ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 C23 1.485(4) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 C25 1.511(4) ?
C24 C28 1.535(3) ?
C24 H24 1.0000 ?
C25 C26 1.517(4) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
Co2 C37 1.9262(19) y
Co2 C29 1.9273(19) y
Co2 N7 1.9789(18) y
Co2 N5 1.9835(18) y
Co2 N6 2.0067(17) y
Co2 N8 2.0071(16) y
N5 C54 1.478(3) ?
N5 C45 1.480(3) ?
N5 H5N 1.0000 ?
N6 C46 1.478(3) ?
N6 C47 1.501(3) ?
N6 H6N 1.0000 ?
N7 C49 1.470(3) ?
N7 C50 1.480(3) ?
N7 H7N 1.0000 ?
N8 C51 1.482(3) ?
N8 C52 1.491(3) ?
N8 H8N 1.0000 ?
C29 C30 1.214(3) y
C30 C31 1.441(3) y
C31 C32 1.386(3) ?
C31 C36 1.399(3) ?
C32 C33 1.395(3) ?
C32 H32 0.9500 ?
C33 C34 1.374(4) ?
C33 H33 0.9500 ?
C34 C35 1.386(4) ?
C34 H34 0.9500 ?
C35 C36 1.392(3) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 C38 1.212(3) y
C38 C39 1.440(3) y
C39 C44 1.396(3) ?
C39 C40 1.402(3) ?
C40 C41 1.394(3) ?
C40 H40 0.9500 ?
C41 C42 1.388(4) ?
C41 H41 0.9500 ?
C42 C43 1.383(4) ?
C42 H42 0.9500 ?
C43 C44 1.390(3) ?
C43 H43 0.9500 ?
C44 H44 0.9500 ?
C45 C46 1.498(3) ?
C45 H45A 0.9900 ?
C45 H45B 0.9900 ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C48 1.517(3) ?
C47 C55 1.528(3) ?
C47 H47 1.0000 ?
C48 C49 1.521(3) ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 C51 1.502(3) ?
C50 H50A 0.9900 ?
C50 H50B 0.9900 ?
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 C53 1.515(3) ?
C52 C56 1.536(3) ?
C52 H52 1.0000 ?
C53 C54 1.504(3) ?
C53 H53A 0.9900 ?
C53 H53B 0.9900 ?
C54 H54A 0.9900 ?
C54 H54B 0.9900 ?
C55 H55A 0.9800 ?
C55 H55B 0.9800 ?
C55 H55C 0.9800 ?
C56 H56A 0.9800 ?
C56 H56B 0.9800 ?
C56 H56C 0.9800 ?
S1 O2 1.435(11) ?
S1 O1 1.442(10) ?
S1 O3 1.443(10) ?
S1 C57 1.845(11) ?
F1 C57 1.322(11) ?
F2 C57 1.323(12) ?
F3 C57 1.310(11) ?
S1B O3B 1.422(10) ?
S1B O1B 1.430(10) ?
S1B O2B 1.433(12) ?
S1B C57B 1.779(10) ?
F1B C57B 1.339(12) ?
F2B C57B 1.287(12) ?
F3B C57B 1.325(12) ?
S2 O4 1.425(3) ?
S2 O6 1.435(2) ?
S2 O5 1.4380(17) ?
S2 C58 1.818(3) ?
F4 C58 1.312(3) ?
F5 C58 1.328(3) ?
F6 C58 1.329(3) ?
C59 Cl2 1.757(7) ?
C59 Cl1 1.789(9) ?
C59 H59A 0.9900 ?
C59 H59B 0.9900 ?
C59B Cl1B 1.722(10) ?
C59B Cl2B 1.777(9) ?
C59B H59C 0.9900 ?
C59B H59D 0.9900 ?
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
N1 H1N F2 2_656 1.00 2.43 3.298(9) 144.8 yes
N1 H1N F2B 2_656 1.00 2.59 3.504(14) 151.4 yes
N2 H2N F1 1_455 1.00 2.61 3.482(13) 146.2 yes
N2 H2N F1B 1_455 1.00 2.61 3.491(11) 147.5 yes
N3 H3N O2 2_646 1.00 2.06 2.947(15) 146.7 yes
N3 H3N O2B 2_646 1.00 2.13 3.053(18) 153.3 yes
N4 H4N O3 . 1.00 2.14 3.001(11) 143.3 yes
N4 H4N O3B . 1.00 2.31 3.183(12) 144.6 yes
C21 H21B Cl1B . 0.99 2.94 3.779(9) 143.5 yes
C22 H22B O3 2_646 0.99 2.49 3.401(14) 152.3 yes
C23 H23B F2 . 0.99 2.59 3.419(11) 141.7 yes
C23 H23B F2B . 0.99 2.64 3.543(12) 152.4 yes
N5 H5N O4 2_655 1.00 2.92 3.523(4) 119.4 yes
N6 H6N F5 . 1.00 2.29 3.211(2) 153.2 yes
N7 H7N O6 2_645 1.00 2.69 3.575(4) 148.2 yes
N8 H8N O5 1_455 1.00 2.05 2.960(2) 149.5 yes
C46 H46B O6 . 0.99 2.52 3.483(3) 163.2 yes
C49 H49B O5 2_645 0.99 2.57 3.408(3) 141.9 yes
C51 H51A F4 1_455 0.99 2.62 3.590(3) 166.9 yes
C52 H52 Cl1B . 1.00 2.86 3.637(8) 135.5 yes
C54 H54A O4 2_655 0.99 2.59 3.307(4) 129.2 yes
C59 H59B O1 . 0.99 2.24 3.169(13) 155.1 yes
C59B H59C O1B . 0.99 2.39 3.027(12) 121.5 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
C8 C3 C4 C5 -0.8(3)
C2 C3 C4 C5 -179.7(2)
C3 C4 C5 C6 0.8(4)
C4 C5 C6 C7 0.0(4)
C5 C6 C7 C8 -0.8(4)
C6 C7 C8 C3 0.8(4)
C4 C3 C8 C7 0.0(3)
C2 C3 C8 C7 179.0(2)
C16 C11 C12 C13 -0.4(3)
C10 C11 C12 C13 -178.6(2)
C11 C12 C13 C14 -0.5(4)
C12 C13 C14 C15 0.7(4)
C13 C14 C15 C16 -0.1(4)
C14 C15 C16 C11 -0.8(4)
C12 C11 C16 C15 1.1(4)
C10 C11 C16 C15 179.2(2)
C26 N1 C17 C18 -172.65(19)
Co1 N1 C17 C18 -40.6(2)
C19 N2 C18 C17 -169.88(19)
Co1 N2 C18 C17 -37.8(2)
N1 C17 C18 N2 52.5(2)
C18 N2 C19 C20 -179.61(19)
Co1 N2 C19 C20 54.6(2)
C18 N2 C19 C27 -55.5(3)
Co1 N2 C19 C27 178.71(17)
N2 C19 C20 C21 -67.5(3)
C27 C19 C20 C21 167.7(2)
C22 N3 C21 C20 178.7(2)
Co1 N3 C21 C20 -56.7(3)
C19 C20 C21 N3 69.2(3)
C21 N3 C22 C23 172.2(2)
Co1 N3 C22 C23 41.1(2)
C24 N4 C23 C22 171.47(19)
Co1 N4 C23 C22 41.5(2)
N3 C22 C23 N4 -55.8(3)
C23 N4 C24 C25 178.40(19)
Co1 N4 C24 C25 -57.9(2)
C23 N4 C24 C28 54.7(3)
Co1 N4 C24 C28 178.40(18)
N4 C24 C25 C26 69.5(3)
C28 C24 C25 C26 -166.2(2)
C17 N1 C26 C25 179.6(2)
Co1 N1 C26 C25 53.7(3)
C24 C25 C26 N1 -67.7(3)
C36 C31 C32 C33 -0.5(3)
C30 C31 C32 C33 178.9(2)
C31 C32 C33 C34 0.4(4)
C32 C33 C34 C35 -0.2(4)
C33 C34 C35 C36 0.1(4)
C34 C35 C36 C31 -0.2(4)
C32 C31 C36 C35 0.4(4)
C30 C31 C36 C35 -178.9(2)
C44 C39 C40 C41 0.0(3)
C38 C39 C40 C41 -179.6(2)
C39 C40 C41 C42 0.4(4)
C40 C41 C42 C43 -0.3(4)
C41 C42 C43 C44 -0.1(4)
C42 C43 C44 C39 0.5(4)
C40 C39 C44 C43 -0.4(3)
C38 C39 C44 C43 179.2(2)
C54 N5 C45 C46 170.65(19)
Co2 N5 C45 C46 39.6(2)
C47 N6 C46 C45 173.08(18)
Co2 N6 C46 C45 40.1(2)
N5 C45 C46 N6 -53.6(2)
C46 N6 C47 C48 -178.48(18)
Co2 N6 C47 C48 -52.1(2)
C46 N6 C47 C55 59.5(2)
Co2 N6 C47 C55 -174.14(16)
N6 C47 C48 C49 66.6(2)
C55 C47 C48 C49 -170.80(19)
C50 N7 C49 C48 -176.88(19)
Co2 N7 C49 C48 58.5(2)
C47 C48 C49 N7 -71.2(3)
C49 N7 C50 C51 -170.66(18)
Co2 N7 C50 C51 -40.62(19)
C52 N8 C51 C50 -170.37(17)
Co2 N8 C51 C50 -39.93(19)
N7 C50 C51 N8 54.1(2)
C51 N8 C52 C53 179.86(18)
Co2 N8 C52 C53 55.8(2)
C51 N8 C52 C56 -56.4(2)
Co2 N8 C52 C56 179.60(16)
N8 C52 C53 C54 -68.0(2)
C56 C52 C53 C54 167.1(2)
C45 N5 C54 C53 178.41(19)
Co2 N5 C54 C53 -56.7(2)
C52 C53 C54 N5 68.5(3)
O2 S1 C57 F3 64.4(11)
O1 S1 C57 F3 -168.2(12)
O3 S1 C57 F3 -50.5(10)
O2 S1 C57 F1 -61.2(11)
O1 S1 C57 F1 66.2(12)
O3 S1 C57 F1 -176.1(10)
O2 S1 C57 F2 -178.5(10)
O1 S1 C57 F2 -51.1(11)
O3 S1 C57 F2 66.5(10)
O3B S1B C57B F2B 50.5(14)
O1B S1B C57B F2B -76.2(13)
O2B S1B C57B F2B 172.5(13)
O3B S1B C57B F3B -73.4(13)
O1B S1B C57B F3B 160.0(11)
O2B S1B C57B F3B 48.7(14)
O3B S1B C57B F1B 170.8(11)
O1B S1B C57B F1B 44.2(12)
O2B S1B C57B F1B -67.2(14)
O4 S2 C58 F4 59.2(3)
O6 S2 C58 F4 -178.6(2)
O5 S2 C58 F4 -60.7(2)
O4 S2 C58 F5 -61.0(2)
O6 S2 C58 F5 61.2(2)
O5 S2 C58 F5 179.16(19)
O4 S2 C58 F6 179.4(2)
O6 S2 C58 F6 -58.4(2)
O5 S2 C58 F6 59.6(2)

_cod_database_fobs_code 2242428