#------------------------------------------------------------------------------
#$Date: 2021-02-27 07:46:51 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022337.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_2022337
loop_
_publ_author_name
'Carsch, Kurtis'
'Elder, Shelby E.'
'Dogutan, Dilek K.'
'Nocera, Daniel G.'
'Yang, Junyu'
'Zheng, Shao-Liang'
'Daniel, Timothy'
'Betley, Theodore A.'
_publ_section_title
;
 Syntheses and solid-state structures of two cofacial (bis)dipyrrin
 dichromium complexes in different charge states
;
_journal_coeditor_code           YD3014
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              161
_journal_page_last               166
_journal_paper_doi               10.1107/S2053229621001388
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cr2 (C49 H56 N4 O1) Cl2], C4 H10 O1'
_chemical_formula_moiety         'C49 H56 Cl2 Cr2 N4 O1, C4 H10 O1'
_chemical_formula_sum            'C53 H66 Cl2 Cr2 N4 O2'
_chemical_formula_weight         965.99
_chemical_name_common            tBudmxCr2Cl2
_chemical_name_systematic
'Di-\m-chlorido-{\m-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-\k^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(II) diethyl ether monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.074(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.917(3)
_cell_length_b                   13.299(2)
_cell_length_c                   27.554(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.33
_cell_volume                     5302.1(15)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and SHELXL2018 (Sheldrick,
2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76692
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.428
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0626P)^2^+9.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                7894
_reflns_number_total             9361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3014sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        5302.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022337
_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_hkl_file
;
  -1   0   0 0.07520 0.60655   5
   1   0   0 1.46097 0.70347   2
   1   0   0 0.09950 0.63434   5
  -1   0   0 1.91141 0.73218   4
   2   0   0 2002.66 51.5269   5
   2   0   0 1955.54 51.5213   5
  -2   0   0 2011.43 51.4967   5
   2   0   0 1960.94 51.6030   2
  -2   0   0 1986.73 51.8694   1
  -2   0   0 2035.23 51.7236   4
   3   0   0 3.04000 2.23862   5
  -3   0   0 1.98504 2.15005   4
   3   0   0 -2.5519 2.26649   2
   3   0   0 3.58027 1.94004   5
  -3   0   0 1.64980 2.26268   1
  -3   0   0 2.46775 2.17317   5
   4   0   0 1.31444 2.16385   5
  -4   0   0 0.09978 2.34099   4
  -4   0   0 3.88076 2.47776   5
   4   0   0 0.39911 2.33698   5
  -4   0   0 5.38676 2.84836   1
   4   0   0 3.45303 2.65192   2
   5   0   0 2.00875 2.83600   2
   5   0   0 2.88837 2.54747   5
   5   0   0 0.93466 2.40330   5
  -5   0   0 3.15038 2.67919   4
  -5   0   0 1.55919 2.46313   5
  -5   0   0 3.87539 2.99858   1
  -6   0   0 755.266 23.6238   1
   6   0   0 719.982 22.6107   5
   6   0   0 768.163 22.8384   5
  -6   0   0 724.076 23.0028   4
   6   0   0 727.659 22.7503   2
  -6   0   0 735.806 22.2286   5
   7   0   0 1.93294 3.23926   2
   7   0   0 0.81240 2.84802   5
   7   0   0 0.98915 2.84674   5
  -7   0   0 3.42041 2.89531   5
  -7   0   0 -1.0598 2.83758   4
  -7   0   0 7.22573 3.72846   1
  -8   0   0 312.397 12.5364   5
  -8   0   0 300.404 13.3658   4
   8   0   0 307.863 13.2709   2
   8   0   0 339.370 13.3933   5
  -8   0   0 315.786 14.1350   1
   9   0   0 -0.3477 3.72199   2
  -9   0   0 3.63141 4.08328   1
  -9   0   0 -1.6675 3.51434   4
   9   0   0 -0.5540 3.11112   5
  -9   0   0 0.20872 4.15841   5
 -10   0   0 293.445 15.1566   1
  10   0   0 325.438 14.5318   2
  10   0   0 304.905 14.2259   5
 -10   0   0 285.465 14.2585   4
  11   0   0 0.94317 3.70944   5
  11   0   0 -4.9302 4.26776   2
 -11   0   0 -2.7065 3.87080   4
 -11   0   0 1.65135 4.88637   1
 -12   0   0 110.557 11.5243   1
  12   0   0 125.031 10.5733   5
  12   0   0 105.115 9.85674   2
 -12   0   0 102.238 10.5704   4
  13   0   0 -0.3521 5.09758   2
  13   0   0 -5.6660 4.48815   5
 -13   0   0 -3.4821 5.23021   1
 -13   0   0 1.13633 5.38172   4
  14   0   0 3.77815 5.58835   5
 -14   0   0 3.16623 5.77171   4
  14   0   0 1.33296 5.55890   2
 -14   0   0 0.31593 5.97654   1
 -15   0   0 1.72838 6.51555   1
 -15   0   0 -6.3908 5.36084   4
  15   0   0 -6.7195 5.46797   5
  15   0   0 -10.043 5.62539   2
  16   0   0 319.335 19.6887   5
 -16   0   0 349.439 21.6423   1
 -16   0   0 315.204 20.0394   4
  17   0   0 -8.8772 5.98933   5
 -17   0   0 8.70753 7.99286   1
 -17   0   0 10.1855 7.83524   4
   0  -1   0 1.00116 0.72040   2
   0  -1   0 1.90382 0.97733   3
   0  -1   0 0.59193 0.63682   5
   0   1   0 -0.0952 0.64234   2
   0   1   0 -0.2080 0.73914   4
   0   1   0 0.50940 0.77194   5
   0   1   0 1.71868 0.90291   1
   0   1   0 0.20496 0.62783   5
   1  -1   0 6677.73 176.092   5
  -1  -1   0 6743.64 173.853   5
   1  -1   0 6855.49 173.552   3
   1  -1   0 6800.52 173.599   2
  -1  -1   0 6711.53 173.098   3
  -1   1   0 6691.27 175.384   1
  -1   1   0 7028.36 177.180   5
   1   1   0 6695.42 174.144   5
  -1   1   0 7114.86 175.375   4
  -1   1   0 6945.80 174.109   5
   1   1   0 6647.02 175.828   1
   1   1   0 6518.76 173.846   5
  -2  -1   0 2251.15 57.6960   3
  -2  -1   0 2251.08 58.4722   4
   2  -1   0 2220.20 58.5224   5
   2  -1   0 2280.53 58.6732   2
   2  -1   0 2284.29 57.4610   3
  -2  -1   0 2217.74 57.6711   5
  -2  -1   0 2248.66 57.4441   2
   2  -1   0 2229.46 58.2944   5
  -2   1   0 2265.75 58.1415   4
   2   1   0 2276.69 58.4365   1
   2   1   0 2266.04 57.4013   2
   2   1   0 2212.56 57.7908   5
   2   1   0 2170.95 57.7878   5
  -2   1   0 2250.76 58.4959   1
  -2   1   0 2238.92 58.3370   5
   3  -1   0 86.1831 4.92778   5
  -3  -1   0 85.1796 3.83943   3
  -3  -1   0 82.4413 4.37843   5
  -3  -1   0 82.1053 5.25362   4
   3  -1   0 75.2336 5.36527   2
   3  -1   0 87.2210 3.40724   3
   3  -1   0 84.7151 3.43263   3
  -3   1   0 85.9135 4.79767   4
   3   1   0 84.2892 5.21325   1
   3   1   0 88.4442 4.55189   5
  -3   1   0 82.3513 5.21173   1
  -3   1   0 85.7567 5.24321   5
   3   1   0 89.4810 4.64365   5
   3   1   0 87.1545 4.33450   2
   4  -1   0 9.74410 2.73310   5
  -4  -1   0 9.94194 2.53336   5
   4  -1   0 12.6361 1.40092   3
   4  -1   0 10.1050 1.40287   3
  -4  -1   0 11.9971 3.01999   4
  -4  -1   0 10.7661 1.79848   3
   4  -1   0 14.5387 3.43908   2
  -4   1   0 11.1758 3.16337   1
  -4   1   0 8.15306 2.72811   4
   4   1   0 10.4059 2.60263   5
   4   1   0 8.04384 2.45883   5
   4   1   0 11.3132 2.57968   2
  -4   1   0 9.14823 2.87495   5
   4   1   0 11.8078 3.22633   1
  -5  -1   0 0.18514 1.43110   3
  -5  -1   0 1.13902 2.83195   4
   5  -1   0 -2.3951 2.31095   5
   5  -1   0 -0.4386 2.99801   2
   5  -1   0 2.36350 1.01410   3
   5  -1   0 1.10838 0.97349   3
  -5  -1   0 -0.6838 2.36218   5
   5   1   0 3.97583 2.46885   5
   5   1   0 0.04384 2.39604   2
  -5   1   0 -1.0133 2.63886   5
  -5   1   0 5.28911 2.68157   4
  -5   1   0 4.70505 3.06121   1
   5   1   0 -1.9438 2.22364   5
   5   1   0 -0.0873 2.87104   1
  -6  -1   0 214.106 6.75271   3
   6  -1   0 193.963 10.0122   2
  -6  -1   0 212.837 9.95391   4
   6  -1   0 237.062 9.78010   5
   6   1   0 198.950 9.01882   5
   6   1   0 201.864 9.84711   1
   6   1   0 204.405 9.10460   5
  -6   1   0 213.411 10.1828   1
  -6   1   0 218.381 9.58137   4
  -6   1   0 221.525 9.66698   5
   6   1   0 219.385 9.13583   2
   7  -1   0 1095.97 32.1126   5
   7  -1   0 1040.05 32.4476   2
  -7  -1   0 1085.99 28.2109   3
  -7  -1   0 1075.89 32.5569   4
  -7   1   0 1082.07 32.9845   1
  -7   1   0 1079.86 31.7009   5
  -7   1   0 1063.27 32.1870   4
   7   1   0 1066.50 31.5852   5
   7   1   0 1065.19 31.2972   2
  -8  -1   0 2.39074 3.72281   1
  -8  -1   0 -0.2270 3.30324   4
   8  -1   0 3.16922 3.14898   5
  -8  -1   0 -0.8295 1.07895   3
  -8  -1   0 -1.4655 1.75067   3
   8  -1   0 1.59296 3.84466   2
   8   1   0 -4.2405 2.49582   5
  -8   1   0 -1.4635 2.94850   4
   8   1   0 2.10825 2.81419   5
  -8   1   0 -2.9927 3.31035   1
   8   1   0 -3.3526 3.02830   2
  -8   1   0 4.99674 3.47095   5
  -9  -1   0 42.1219 6.58266   1
   9  -1   0 43.1742 6.18124   2
  -9  -1   0 47.8268 6.39063   4
   9  -1   0 52.1772 6.29012   5
  -9   1   0 44.2374 6.18384   4
  -9   1   0 52.2069 6.80091   1
   9   1   0 48.9073 5.75669   2
  -9   1   0 43.2224 5.61202   5
   9   1   0 40.7403 5.50250   5
   9   1   0 49.5052 5.91072   5
  10  -1   0 6.41704 3.92659   5
  10  -1   0 15.3712 5.00993   2
 -10  -1   0 5.76492 4.78047   1
 -10  -1   0 7.25367 4.32272   4
  10   1   0 5.89615 3.81383   2
 -10   1   0 12.7452 4.47562   4
 -10   1   0 3.26713 4.56987   1
  10   1   0 8.76535 4.01565   5
  11  -1   0 6.39665 4.61908   5
 -11  -1   0 5.87965 4.60422   4
 -11  -1   0 5.12431 4.84200   1
  11  -1   0 8.91454 5.01656   2
 -11   1   0 14.1010 5.64081   1
  11   1   0 18.4917 5.03720   2
 -11   1   0 7.13689 4.67058   4
  11   1   0 4.52026 4.29458   5
  12  -1   0 50.1497 7.46198   5
  12  -1   0 52.2555 8.26619   2
 -12  -1   0 46.7454 7.92533   1
 -12  -1   0 43.3072 7.60649   4
 -12   1   0 50.1120 7.56498   4
  12   1   0 52.5837 7.22026   2
 -12   1   0 50.8089 8.48821   1
  12   1   0 46.9236 7.44810   5
  13  -1   0 133.655 12.2059   5
 -13  -1   0 124.839 12.0534   4
  13  -1   0 143.499 12.6945   2
 -13  -1   0 142.721 13.2938   1
  13   1   0 138.296 11.4845   2
 -13   1   0 110.322 11.9803   1
 -13   1   0 132.486 12.1928   4
  13   1   0 138.751 11.7058   5
 -14  -1   0 -2.8416 5.74245   1
  14  -1   0 -4.2692 5.67845   2
 -14  -1   0 2.68088 5.77565   4
  14  -1   0 -6.2340 4.98290   5
 -14   1   0 4.82037 5.48178   4
  14   1   0 -7.3210 5.09780   2
  14   1   0 1.11703 5.42313   5
 -14   1   0 -0.1412 6.22637   1
  15  -1   0 1.38866 6.16733   5
 -15  -1   0 4.61749 6.65531   4
  15  -1   0 -1.7145 5.95172   2
 -15  -1   0 -2.0935 6.74482   1
 -15   1   0 0.76936 6.49193   1
 -15   1   0 2.36534 5.94260   4
  15   1   0 -2.5087 5.64918   5
 -16  -1   0 4.25877 6.78372   4
  16  -1   0 3.96941 6.75251   5
 -16  -1   0 9.53388 7.79906   1
  16  -1   0 0.46848 6.99819   2
 -16   1   0 6.49685 6.72206   4
  16   1   0 -1.5693 6.21920   5
 -16   1   0 3.71257 7.17109   1
 -17  -1   0 133.653 14.7743   4
  17  -1   0 147.342 15.2877   5
 -17  -1   0 138.639 15.7451   1
 -17   1   0 141.203 16.1743   1
 -17   1   0 160.072 16.2323   4
  17   1   0 137.874 14.4129   5
   0  -2   0 470.634 13.5887   2
   0  -2   0 497.907 13.7224   5
   0  -2   0 475.005 14.1618   3
   0   2   0 476.108 13.7827   5
   0   2   0 482.927 14.0476   1
   0   2   0 476.058 13.7474   5
   0   2   0 497.158 13.9574   4
   1  -2   0 233.901 8.28348   2
   1  -2   0 228.927 8.05047   3
  -1  -2   0 223.776 7.37299   5
  -1  -2   0 240.769 8.35144   3
  -1  -2   0 245.637 6.91061   2
   1   2   0 239.590 6.89447   2
  -1   2   0 252.082 8.00257   4
   1   2   0 239.293 7.55941   5
  -1   2   0 238.859 8.20700   1
   1   2   0 241.342 8.24326   4
   1   2   0 242.980 7.68830   5
   1   2   0 251.063 8.17021   1
  -1   2   0 234.858 8.16142   5
  -2  -2   0 865.036 24.4534   5
  -2  -2   0 944.488 25.2951   3
  -2  -2   0 923.817 23.6298   2
  -2  -2   0 937.056 25.7585   4
   2  -2   0 942.157 26.0177   2
   2  -2   0 914.757 25.0052   3
   2   2   0 906.133 23.6183   2
   2   2   0 914.709 24.7913   5
  -2   2   0 921.703 25.6653   1
  -2   2   0 909.912 25.1872   4
  -2   2   0 918.872 25.6242   5
   2   2   0 914.438 24.7057   5
   3  -2   0 1271.14 34.4282   5
  -3  -2   0 1271.53 34.7086   4
   3  -2   0 1224.64 33.2709   3
   3  -2   0 1270.09 35.0009   2
  -3  -2   0 1238.31 33.6595   3
  -3   2   0 1243.68 34.6713   1
  -3   2   0 1226.59 33.9974   4
   3   2   0 1261.48 33.5001   5
   3   2   0 1229.52 33.5343   5
   3   2   0 1245.78 32.4843   2
  -3   2   0 1261.84 34.5486   5
   4  -2   0 0.26552 2.47691   5
  -4  -2   0 -0.3584 2.67602   4
   4  -2   0 0.82499 1.82453   3
  -4  -2   0 0.57064 2.06494   3
   4  -2   0 0.14946 3.01932   2
  -4   2   0 2.46587 2.86350   1
   4   2   0 2.55216 2.17033   5
  -4   2   0 4.18980 2.89415   5
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   3   1   3 127.788 5.26215   3
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   4  -1   3 628.470 18.8075   5
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   8   2  -3 49.3025 6.23838   1
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   5   2  -3 385.731 13.4497   5
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   4   2  -3 1975.77 51.5612   2
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   2   2   3 594.119 16.6639   2
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   5   1  -5 780.219 22.2578   2
  -5   1   5 755.125 21.9247   3
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   4   1  -5 120.906 6.65825   5
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   3   1  -5 236.299 7.93525   1
  -3   1   5 235.921 9.28753   4
   2  -1  -5 1924.40 50.0735   1
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  -2  -1   5 2057.10 52.1030   3
   2  -1  -5 1932.40 51.3249   5
   2  -1  -5 1924.17 52.0921   2
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  -2   1   5 1984.14 51.5350   5
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  -1   1   5 1974.21 50.3942   5
   1   1  -5 1978.11 51.0767   5
   1   1  -5 1954.74 50.2429   1
   0  -1   5 6722.32 174.292   5
   0  -1   5 6961.51 174.367   5
   0  -1   5 6953.28 173.329   4
   0  -1   5 6751.88 174.804   3
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   0   1   5 6985.74 174.877   3
   0   1   5 6801.23 174.350   4
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   0   1   5 6598.78 172.994   5
   0   1  -5 6926.94 174.747   1
   0   1   5 6788.54 172.983   5
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   1   1   5 895.024 25.7693   2
   1   1   5 905.925 25.0387   4
   1   1   5 882.720 25.3332   3
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   2  -1   5 1466.30 40.8141   3
   2  -1   5 1553.34 40.8691   5
   2  -1   5 1584.16 42.2302   2
   2  -1   5 1539.06 40.7435   5
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   2   1   5 1539.24 41.3714   1
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   2   1   5 1565.81 41.0208   4
   2   1   5 1479.70 40.9046   3
   2   1   5 1527.39 41.7508   2
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   3  -1   5 119.590 5.44318   3
   3  -1   5 117.563 5.78904   5
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   3   1   5 112.926 6.76699   1
   3   1   5 120.291 6.84839   2
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   5  -1   5 222.001 9.43318   5
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   5   1   5 227.831 8.42921   5
   5   1   5 220.935 8.32654   5
   5   1   5 226.989 8.05654   3
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   6  -1   5 1523.64 43.6159   5
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   6  -1   5 1546.80 40.8456   3
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   6  -1   5 1624.49 43.7747   5
   6   1   5 1566.65 42.6975   5
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   6   1   5 1556.63 44.4497   2
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   8  -1   5 26.2810 5.49958   2
   8   1   5 38.9357 5.66404   2
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   8   1   5 32.1224 4.55676   5
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   8   1   5 40.7317 4.83781   5
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   8   2  -5 96.5449 6.48988   2
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   8   2  -5 92.3898 7.71297   5
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   7   2  -5 634.815 21.1503   5
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   7   2  -5 582.747 18.8924   2
   7   2  -5 587.678 20.3675   1
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   3  -2   5 2200.10 58.7542   5
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   4   2 -11 43.5655 3.70359   1
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  -3  -2  11 33.0288 4.67896   2
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  -3   2  11 27.5834 4.22574   5
  -3   2  11 24.9972 4.70612   4
   3   2 -11 29.4274 4.18957   5
  -3   2  11 32.4555 4.13718   5
   3   2 -11 32.8418 3.34068   1
  -3   2  11 25.4511 2.04416   1
  -3   2  11 30.1431 5.01461   3
  -2  -2  11 132.793 6.37418   4
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  -2  -2  11 132.438 8.00741   2
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   2   2 -11 130.874 7.24604   5
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  -1   2  11 192.673 10.2586   2
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   0  -2  11 826.951 25.1943   5
   0  -2  11 822.808 26.4151   2
   0  -2  11 821.636 25.1648   5
   0  -2  11 835.731 22.2971   4
   0   2  11 859.005 26.4152   3
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   0   2  11 807.941 22.8561   5
   0   2  11 830.301 22.7975   5
   0   2 -11 867.355 24.6483   5
   0   2 -11 828.921 24.4611   1
   0   2  11 829.662 26.5699   2
   0   2  11 840.432 25.1989   4
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   1  -2  11 59.1123 5.42391   5
   1  -2  11 56.2721 6.40315   2
   1  -2  11 67.3327 5.61665   5
   1   2  11 58.2465 3.11014   5
   1   2  11 63.5873 6.19633   3
   1   2  11 62.3541 5.48937   4
   1   2  11 65.1566 5.00483   1
   1   2  11 65.8106 6.48348   2
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   2   2  11 88.4789 7.56706   2
   2   2  11 98.4944 6.74796   4
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   2   2  11 105.894 6.90605   1
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   3  -2  11 3.20403 3.87866   2
   3   2  11 -0.9086 3.07582   3
   3   2  11 5.37531 3.21782   4
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   3   2  11 -1.0892 3.68449   2
   4  -2  11 634.962 19.9476   3
   4  -2  11 580.120 19.5340   5
   4  -2  11 597.009 22.1445   2
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   4  -2  11 602.792 19.7200   5
   4   2  11 580.242 16.0465   5
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   4   2  11 582.918 19.8608   3
   4   2  11 583.246 21.4056   2
   4   2  11 561.704 16.0806   5
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   5  -2  11 54.4346 5.80557   5
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   5   2  11 59.8409 7.04911   2
   5   2  11 61.0899 5.83064   3
   5   2  11 54.3896 3.71850   5
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   6  -2  11 211.492 9.95795   3
   6  -2  11 214.110 13.2057   2
   6  -2  11 230.793 11.0544   5
   6  -2  11 222.400 11.0091   5
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   6   2  11 229.394 8.55162   5
   6   2  11 229.855 8.61578   5
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  -6   2 -11 230.957 8.58923   4
   6   2  11 219.655 10.3816   3
   6   2  11 234.032 12.9121   2
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   7  -2  11 41.0252 4.59664   3
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   7  -2  11 32.5299 5.26288   5
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   7   2  11 26.1554 5.91912   2
   7   2  11 32.8135 4.00308   5
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   7   2  11 30.9403 3.91389   5
   7   2  11 37.8374 4.91567   3
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   8  -2  11 87.6616 8.42474   5
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   8   2  11 97.1253 6.74804   5
   8   2  11 94.7267 6.67610   5
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   8   2  11 79.9093 6.81923   3
  -8   2 -11 88.7686 6.31192   4
   8   2  11 85.1863 9.12713   2
  -9  -2 -11 28.6858 6.85983   1
   9  -2  11 27.6195 5.85922   5
  -9  -2 -11 32.0317 5.85502   4
   9  -2  11 25.4505 7.73877   2
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   9   2  11 17.8849 4.37516   5
   9   2  11 34.1056 7.15520   2
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  13   2  11 5.97238 7.30646   2
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   9  -3 -11 5.52362 4.09506   5
   9  -3 -11 5.87684 4.71983   2
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   9   3 -11 13.9877 3.88502   1
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   9   3 -11 7.33127 4.35850   5
  -9   3  11 10.2365 5.13095   4
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   8   3 -11 19.8061 4.02844   1
   8   3 -11 20.2321 3.87269   2
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   6  -3 -11 305.432 12.9055   5
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   6   3 -11 323.966 13.9956   5
   6   3 -11 322.625 12.0039   2
   6   3 -11 298.030 11.7107   1
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   5   3 -11 217.076 9.54975   2
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   5   3 -11 227.122 9.19704   1
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   3  -3 -11 624.093 21.6518   2
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  -3   3  11 590.660 19.7223   5
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   3   3 -11 609.519 20.6509   5
  -3   3  11 613.997 17.4854   1
   3   3 -11 612.227 18.9743   1
   2  -3 -11 620.951 20.8166   2
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   2   3 -11 597.783 19.6305   5
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  -1   3  11 314.160 12.9520   4
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   0   3  11 557.660 19.7574   2
   0   3  11 557.463 15.5855   5
   0   3 -11 532.904 17.8693   1
   0   3  11 562.421 17.0954   1
   0   3  11 558.141 18.7548   4
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   1  -3  11 418.742 15.0885   5
   1  -3  11 373.148 15.1641   3
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   1   3  11 388.535 10.6343   5
   1   3  11 381.039 15.8288   2
   1   3  11 393.564 15.4902   3
   1   3  11 402.134 13.9089   1
   1   3  11 408.515 14.9407   4
   1   3  11 381.706 10.6983   5
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   2  -3  11 143.745 9.78051   2
   2  -3  11 158.332 8.75567   5
   2  -3  11 151.936 8.95852   3
   2  -3  11 144.653 8.64972   5
   2   3  11 171.489 9.45033   3
   2   3  11 158.229 9.87194   2
   2   3  11 162.192 8.52643   1
  -2   3 -11 148.386 8.80824   1
   2   3  11 170.316 8.96701   4
  -2   3 -11 144.164 7.77080   5
   3  -3  11 670.073 22.4259   5
   3  -3  11 710.163 22.6195   5
   3  -3  11 661.686 24.1202   2
   3  -3  11 658.176 22.4284   3
   3   3  11 695.164 22.6348   4
   3   3  11 675.348 22.7583   3
  -3   3 -11 681.556 23.1415   1
   3   3  11 726.156 22.8054   1
   3   3  11 677.900 23.4572   2
   4  -3  11 102.090 9.12573   2
   4  -3  11 116.372 8.00586   5
   4  -3  11 141.402 8.66694   5
   4  -3  11 109.496 7.86237   3
   4   3  11 121.611 9.28641   2
   4   3  11 112.349 8.31224   4
   4   3  11 140.901 8.52685   3
   4   3  11 117.862 8.76391   1
  -4   3 -11 130.943 8.91343   1
   5  -3  11 673.377 24.9700   2
   5  -3  11 692.628 22.7745   5
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   5  -3  11 650.346 22.5384   5
   5  -3  11 661.770 21.6847   3
   5   3  11 654.103 17.8451   5
  -5   3 -11 687.500 24.0978   1
   5   3  11 664.745 17.8753   5
   5   3  11 658.655 23.4046   2
   5   3  11 652.168 22.1289   3
   5   3  11 675.217 23.4598   1
  -5   3 -11 677.506 18.3848   4
   6  -3  11 8.35751 4.14211   5
  -6  -3 -11 7.12318 3.61466   4
   6  -3  11 7.96283 5.22195   2
   6  -3  11 16.4091 3.92882   3
   6   3  11 4.59491 2.17790   5
  -6   3 -11 10.9916 2.26501   4
  -6   3 -11 7.20822 4.53660   1
   6   3  11 6.25321 3.77765   3
   6   3  11 18.1557 5.01748   2
   7  -3  11 1226.67 40.1617   2
  -7  -3 -11 1145.99 36.8422   4
  -7  -3 -11 1194.95 38.7638   1
   7  -3  11 1227.50 37.3786   5
   7  -3  11 1217.02 34.9695   3
   7   3  11 1224.15 35.7889   3
   7   3  11 1199.17 38.1352   2
   7   3  11 1207.99 33.3547   5
  -7   3 -11 1132.00 38.7747   1
   7   3  11 1215.99 33.3565   5
  -7   3 -11 1188.10 33.4618   4
  -8  -3 -11 1.45398 3.10158   3
   8  -3  11 0.70342 4.25360   5
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   8  -3  11 -5.1023 5.63759   2
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   8   3  11 -2.9062 2.73409   5
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   8   3  11 0.90119 2.97814   5
   8   3  11 3.88932 5.05048   2
   9  -3  11 354.510 16.7872   5
   9  -3  11 296.174 18.0895   2
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   4   4  22 -2.6202 6.47200   3
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   6   4  22 49.1139 10.5991   2
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  -4  -3  32 -0.4353 10.1307   2
  -4  -3  32 0.47048 8.28770   5
  -4   3  32 2.07864 10.0303   3
  -4   3  32 -0.7987 7.84748   5
   3  -3 -32 8.63932 8.06262   2
  -3  -3  32 10.5953 10.0556   2
  -3  -3  32 17.5324 10.2835   3
  -3  -3  32 22.1531 9.77762   5
  -3   3  32 14.3770 11.0687   3
  -3   3  32 22.4390 8.55322   5
   0   0   0    0.00    0.00   0
 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7452
 _exptl_absorpt_correction_T_min  0.6930
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71076   14.916   13.295   27.557   89.996  104.060   89.990
)
;
_shelx_hkl_checksum              30051
_shelx_res_file
;
TITL kmc2_a.res in P2(1)/n
    tbudmxcr2cl2_updated.res
    created by SHELXL-2018/3 at 15:58:15 on 26-Jan-2021
CELL 0.71073 14.917 13.2988 27.5545 90 104.074 90
ZERR 4 0.0028 0.0023 0.0042 0 0.005 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Cr N O
UNIT 212 264 8 8 16 8
SIMU 0.01 0.01 2 C1S > C12S
RIGU C1S C2S O1S C3S C4S
RIGU C5S C6S O2S C7S C8S
RIGU C9S C10S O3S C11S C12S
L.S. 10
PLAN  -1
TEMP -173.15
CONF
BOND $H
LIST 4
fmap 2
acta
OMIT -1 1 4
OMIT 0 2 2
OMIT 0 2 0
OMIT 0 1 3
OMIT 3 0 3
OMIT 0 3 1
OMIT 0 1 1
OMIT -4 1 1
OMIT 0 0 2
OMIT 0 0 4
OMIT 1 0 3
REM <olex2.extras>
REM <HklSrc "%.\\tBudmxCr2Cl2_updated.hkl">
REM </olex2.extras>
WGHT    0.062600    9.813801
FVAR       0.28950
CR1   4    0.519170    0.600956    0.145500    11.00000    0.01355    0.01616 =
         0.01446   -0.00191    0.00246   -0.00211
CR2   4    0.618718    0.603468    0.264150    11.00000    0.01497    0.01766 =
         0.01507   -0.00198    0.00370   -0.00109
CL1   3    0.676085    0.592078    0.191096    11.00000    0.01572    0.02640 =
         0.01654   -0.00323    0.00327   -0.00171
CL2   3    0.495667    0.702981    0.213171    11.00000    0.01762    0.01990 =
         0.01883   -0.00388    0.00271    0.00077
O1    6    0.418508    0.309021    0.224253    11.00000    0.01802    0.01616 =
         0.01251   -0.00009    0.00284   -0.00178
N1    5    0.543010    0.488916    0.100356    11.00000    0.01330    0.02020 =
         0.01177    0.00026    0.00159   -0.00117
N2    5    0.382996    0.571897    0.118407    11.00000    0.01699    0.01495 =
         0.01356   -0.00127    0.00356   -0.00092
N3    5    0.699484    0.486892    0.295581    11.00000    0.01369    0.02165 =
         0.01671   -0.00037    0.00409   -0.00216
N4    5    0.553053    0.584419    0.319519    11.00000    0.01740    0.02109 =
         0.01640   -0.00337    0.00250    0.00038
C1    1    0.424166    0.391320    0.128352    11.00000    0.01739    0.01900 =
         0.00919    0.00014    0.00192   -0.00211
C2    1    0.506904    0.397104    0.112417    11.00000    0.01732    0.01821 =
         0.01212    0.00117    0.00065   -0.00016
C3    1    0.558295    0.317834    0.097750    11.00000    0.02138    0.01854 =
         0.02080    0.00210    0.00414    0.00423
AFIX  43
H3    2    0.550063    0.247892    0.102186    11.00000   -1.20000
AFIX   0
C4    1    0.621953    0.361281    0.076007    11.00000    0.01962    0.02623 =
         0.02202    0.00164    0.00666    0.00763
AFIX  43
H4    2    0.665470    0.326876    0.061968    11.00000   -1.20000
AFIX   0
C5    1    0.611201    0.466960    0.078226    11.00000    0.01364    0.02708 =
         0.01101    0.00044    0.00104    0.00123
C6    1    0.362884    0.471808    0.128552    11.00000    0.01890    0.01618 =
         0.01189   -0.00171    0.00394   -0.00366
C7    1    0.267163    0.464557    0.126326    11.00000    0.01915    0.02117 =
         0.02223   -0.00321    0.01092   -0.00576
AFIX  43
H7    2    0.235018    0.406419    0.132885    11.00000   -1.20000
AFIX   0
C8    1    0.229960    0.557694    0.112876    11.00000    0.01467    0.02514 =
         0.02819   -0.00341    0.00851    0.00240
AFIX  43
H8    2    0.166624    0.575484    0.107511    11.00000   -1.20000
AFIX   0
C9    1    0.302865    0.622780    0.108396    11.00000    0.01846    0.01919 =
         0.01380   -0.00381    0.00420    0.00270
C10   1    0.663989    0.545452    0.055888    11.00000    0.01770    0.02775 =
         0.01618    0.00297    0.00503   -0.00129
C11   1    0.653975    0.518287    0.000717    11.00000    0.02480    0.04274 =
         0.01811    0.00159    0.00626   -0.00302
AFIX 137
H11A  2    0.679314    0.450955   -0.001591    11.00000   -1.50000
H11B  2    0.687755    0.567326   -0.014587    11.00000   -1.50000
H11C  2    0.588459    0.519225   -0.016915    11.00000   -1.50000
AFIX   0
C12   1    0.766862    0.543108    0.083160    11.00000    0.01667    0.04795 =
         0.02316    0.00518    0.00521   -0.00453
AFIX 137
H12A  2    0.773887    0.560782    0.118415    11.00000   -1.50000
H12B  2    0.800779    0.591584    0.067616    11.00000   -1.50000
H12C  2    0.791551    0.475462    0.080847    11.00000   -1.50000
AFIX   0
C13   1    0.625343    0.651391    0.058316    11.00000    0.03078    0.02709 =
         0.02994    0.00528    0.01235   -0.00293
AFIX 137
H13A  2    0.559564    0.652235    0.041193    11.00000   -1.50000
H13B  2    0.658800    0.698841    0.041941    11.00000   -1.50000
H13C  2    0.632910    0.670958    0.093371    11.00000   -1.50000
AFIX   0
C14   1    0.293037    0.731856    0.091826    11.00000    0.02235    0.01811 =
         0.02284    0.00166    0.00231    0.00448
C15   1    0.214747    0.738586    0.043661    11.00000    0.03185    0.02574 =
         0.03354    0.00242   -0.00430    0.00537
AFIX 137
H15A  2    0.229809    0.695888    0.017756    11.00000   -1.50000
H15B  2    0.207999    0.808419    0.031982    11.00000   -1.50000
H15C  2    0.156694    0.715728    0.050645    11.00000   -1.50000
AFIX   0
C16   1    0.381386    0.772405    0.080156    11.00000    0.03004    0.02199 =
         0.03203    0.00711    0.00390   -0.00162
AFIX 137
H16A  2    0.431388    0.772261    0.110728    11.00000   -1.50000
H16B  2    0.370795    0.841256    0.067369    11.00000   -1.50000
H16C  2    0.398610    0.729692    0.054888    11.00000   -1.50000
AFIX   0
C17   1    0.266476    0.797101    0.132090    11.00000    0.04356    0.01958 =
         0.03623   -0.00204    0.01131    0.00944
AFIX 137
H17A  2    0.209566    0.771035    0.139212    11.00000   -1.50000
H17B  2    0.256517    0.866540    0.120082    11.00000   -1.50000
H17C  2    0.316383    0.795399    0.162690    11.00000   -1.50000
AFIX   0
C18   1    0.388258    0.288532    0.135797    11.00000    0.01497    0.01550 =
         0.01731    0.00034    0.00364    0.00317
C19   1    0.354149    0.230027    0.093248    11.00000    0.02547    0.02253 =
         0.01553   -0.00010    0.00303   -0.00140
AFIX  43
H19   2    0.357905    0.254584    0.061426    11.00000   -1.20000
AFIX   0
C20   1    0.314835    0.136535    0.096720    11.00000    0.02556    0.02094 =
         0.02014   -0.00566    0.00293   -0.00304
AFIX  43
H20   2    0.294114    0.096284    0.067669    11.00000   -1.20000
AFIX   0
C21   1    0.306022    0.102379    0.142659    11.00000    0.01911    0.01656 =
         0.02604   -0.00112    0.00508   -0.00275
AFIX  43
H21   2    0.277770    0.039048    0.144799    11.00000   -1.20000
AFIX   0
C22   1    0.337977    0.159407    0.186135    11.00000    0.01312    0.01595 =
         0.02034    0.00202    0.00483    0.00100
C23   1    0.381472    0.250614    0.182167    11.00000    0.01256    0.01710 =
         0.01669   -0.00210    0.00464    0.00246
C24   1    0.321892    0.128425    0.236417    11.00000    0.01519    0.01856 =
         0.02096    0.00092    0.00500   -0.00229
C25   1    0.234514    0.183071    0.243814    11.00000    0.01423    0.03447 =
         0.02477   -0.00216    0.00498   -0.00217
AFIX 137
H25A  2    0.223722    0.164566    0.276350    11.00000   -1.50000
H25B  2    0.181023    0.163287    0.217156    11.00000   -1.50000
H25C  2    0.243496    0.255945    0.242617    11.00000   -1.50000
AFIX   0
C26   1    0.307043    0.014547    0.240039    11.00000    0.03026    0.02414 =
         0.02425    0.00368    0.00559   -0.00798
AFIX 137
H26A  2    0.361221   -0.021369    0.234718    11.00000   -1.50000
H26B  2    0.252130   -0.005772    0.214445    11.00000   -1.50000
H26C  2    0.298312   -0.001813    0.273264    11.00000   -1.50000
AFIX   0
C27   1    0.403763    0.166508    0.277033    11.00000    0.01275    0.01907 =
         0.01952    0.00167    0.00861    0.00178
C28   1    0.444271    0.258116    0.269764    11.00000    0.01208    0.01899 =
         0.01405    0.00244    0.00611    0.00290
C29   1    0.511974    0.302647    0.308171    11.00000    0.01308    0.02220 =
         0.01659    0.00057    0.00703    0.00088
C30   1    0.540440    0.251020    0.353232    11.00000    0.01533    0.03115 =
         0.01865    0.00186    0.00185   -0.00239
AFIX  43
H30   2    0.585978    0.280160    0.379698    11.00000   -1.20000
AFIX   0
C31   1    0.503774    0.158097    0.360281    11.00000    0.02087    0.03239 =
         0.02037    0.01092    0.00474    0.00053
AFIX  43
H31   2    0.524988    0.123257    0.391035    11.00000   -1.20000
AFIX   0
C32   1    0.436083    0.116333    0.322273    11.00000    0.01509    0.02409 =
         0.02430    0.00833    0.00800    0.00070
AFIX  43
H32   2    0.411211    0.052382    0.327089    11.00000   -1.20000
AFIX   0
C33   1    0.556151    0.402541    0.303925    11.00000    0.01512    0.02322 =
         0.00970   -0.00023   -0.00097   -0.00110
C34   1    0.514680    0.488210    0.319044    11.00000    0.01443    0.02475 =
         0.01314    0.00072    0.00100    0.00046
C35   1    0.445278    0.492047    0.346478    11.00000    0.01489    0.03362 =
         0.01745    0.00463    0.00459    0.00383
AFIX  43
H35   2    0.406330    0.438356    0.351295    11.00000   -1.20000
AFIX   0
C36   1    0.445402    0.588423    0.364689    11.00000    0.02013    0.03702 =
         0.01883    0.00130    0.00790    0.00968
AFIX  43
H36   2    0.407321    0.613219    0.385083    11.00000   -1.20000
AFIX   0
C37   1    0.512652    0.643930    0.347487    11.00000    0.01989    0.02925 =
         0.01569   -0.00424    0.00024    0.00521
C38   1    0.644621    0.400319    0.295456    11.00000    0.01556    0.02217 =
         0.01604   -0.00139    0.00335   -0.00317
C39   1    0.700902    0.314327    0.295026    11.00000    0.02286    0.02129 =
         0.02632    0.00027    0.01011   -0.00039
AFIX  43
H39   2    0.681589    0.246096    0.293662    11.00000   -1.20000
AFIX   0
C40   1    0.788632    0.348628    0.296960    11.00000    0.01752    0.02661 =
         0.03614    0.00375    0.01366    0.00401
AFIX  43
H40   2    0.841653    0.308426    0.297853    11.00000   -1.20000
AFIX   0
C41   1    0.785265    0.455343    0.297372    11.00000    0.01596    0.02746 =
         0.02088    0.00212    0.00632   -0.00165
C42   1    0.542386    0.751580    0.360206    11.00000    0.03277    0.02971 =
         0.02666   -0.01265    0.00287    0.00273
C43   1    0.572868    0.760822    0.417587    11.00000    0.07632    0.06066 =
         0.03075   -0.02428    0.01672   -0.02170
AFIX 137
H43A  2    0.521989    0.740199    0.432150    11.00000   -1.50000
H43B  2    0.589533    0.830772    0.426751    11.00000   -1.50000
H43C  2    0.626477    0.717377    0.430370    11.00000   -1.50000
AFIX   0
C44   1    0.462518    0.823176    0.339075    11.00000    0.04046    0.02778 =
         0.10381   -0.02280    0.00005    0.00958
AFIX 137
H44A  2    0.445053    0.817663    0.302515    11.00000   -1.50000
H44B  2    0.481702    0.892337    0.348618    11.00000   -1.50000
H44C  2    0.409495    0.805518    0.352517    11.00000   -1.50000
AFIX   0
C45   1    0.625606    0.781805    0.339613    11.00000    0.04496    0.02692 =
         0.03161   -0.01220    0.00660   -0.00831
AFIX 137
H45A  2    0.676817    0.735126    0.352204    11.00000   -1.50000
H45B  2    0.644977    0.850249    0.350545    11.00000   -1.50000
H45C  2    0.608031    0.779293    0.302973    11.00000   -1.50000
AFIX   0
C46   1    0.868050    0.524156    0.301634    11.00000    0.01424    0.03183 =
         0.02652    0.00254    0.00335   -0.00339
C47   1    0.943649    0.491065    0.347584    11.00000    0.01986    0.05867 =
         0.04539    0.01507   -0.00157   -0.00698
AFIX 137
H47A  2    0.920116    0.496657    0.377727    11.00000   -1.50000
H47B  2    0.997980    0.534364    0.350962    11.00000   -1.50000
H47C  2    0.960934    0.421126    0.343290    11.00000   -1.50000
AFIX   0
C48   1    0.844014    0.633932    0.308692    11.00000    0.02124    0.03141 =
         0.02644   -0.00532    0.00396   -0.01048
AFIX 137
H48A  2    0.796692    0.656547    0.279477    11.00000   -1.50000
H48B  2    0.899525    0.675471    0.312350    11.00000   -1.50000
H48C  2    0.820398    0.640233    0.338778    11.00000   -1.50000
AFIX   0
C49   1    0.906857    0.512744    0.255114    11.00000    0.01865    0.03171 =
         0.04269   -0.00128    0.01400   -0.00481
AFIX 137
H49A  2    0.924126    0.442443    0.251778    11.00000   -1.50000
H49B  2    0.961477    0.555641    0.258609    11.00000   -1.50000
H49C  2    0.859713    0.532872    0.225292    11.00000   -1.50000
AFIX   0
SAME 0.02 0.04 C4S C3S O1S C2S C1S
SAME 0.02 0.04 C5S C6S O2S C7S C8S
SAME 0.02 0.04 C9S C10S O3S C11S C12S
PART -1
C1S   1    0.484998    0.998176    0.496666    10.48000    0.06702    0.14701 =
         0.04925   -0.01348   -0.00114    0.05751
AFIX   3
H1SA  2    0.455278    1.057225    0.478306    10.48000   -1.50000
H1SB  2    0.543378    0.984646    0.487526    10.48000   -1.50000
H1SC  2    0.497268    1.010986    0.532706    10.48000   -1.50000
AFIX   0
C2S   1    0.426121    0.914765    0.484191    10.48000    0.06110    0.14060 =
         0.03266    0.00052    0.01297    0.05512
AFIX  23
H2SA  2    0.412335    0.904422    0.447540    10.48000   -1.20000
H2SB  2    0.367070    0.929728    0.493067    10.48000   -1.20000
AFIX   0
O1S   6    0.462825    0.825013    0.508197    10.48000    0.06691    0.14359 =
         0.03905   -0.00126    0.01180    0.02251
C3S   1    0.396116    0.751502    0.495583    10.48000    0.02982    0.17317 =
         0.02258   -0.02336    0.01596   -0.01437
AFIX  23
H3SA  2    0.371282    0.751483    0.458835    10.48000   -1.20000
H3SB  2    0.344597    0.767663    0.511120    10.48000   -1.20000
AFIX   0
C4S   1    0.429199    0.656724    0.510704    10.48000    0.07072    0.15571 =
         0.02839   -0.02109    0.01456   -0.03202
AFIX   3
H4SA  2    0.450299    0.624224    0.483534    10.48000   -1.50000
H4SB  2    0.379819    0.616444    0.518854    10.48000   -1.50000
H4SC  2    0.480969    0.662114    0.540294    10.48000   -1.50000
AFIX   0
PART 0
PART -2
C5S   1    0.328119    0.652488    0.530985    10.32000    0.01619    0.13366 =
         0.01063   -0.02266    0.00338   -0.00948
AFIX   3
H5SA  2    0.268629    0.674568    0.509905    10.32000   -1.50000
H5SB  2    0.375369    0.655638    0.511775    10.32000   -1.50000
H5SC  2    0.345869    0.696568    0.560255    10.32000   -1.50000
AFIX   0
C6S   1    0.319616    0.554128    0.546993    10.32000    0.03867    0.13802 =
         0.03097   -0.01400   -0.00013   -0.01800
AFIX  23
H6SA  2    0.376514    0.533979    0.571907    10.32000   -1.20000
H6SB  2    0.310033    0.507239    0.518282    10.32000   -1.20000
AFIX   0
O2S   6    0.241978    0.550912    0.568935    10.32000    0.04195    0.11132 =
         0.03606   -0.01343    0.01081   -0.02123
C7S   1    0.154587    0.520034    0.536003    10.32000    0.04524    0.08746 =
         0.02547   -0.01007    0.01099   -0.02379
AFIX  23
H7SA  2    0.169947    0.497087    0.504811    10.32000   -1.20000
H7SB  2    0.135615    0.459164    0.551632    10.32000   -1.20000
AFIX   0
C8S   1    0.072202    0.579309    0.520165    10.32000    0.05607    0.09561 =
         0.02326    0.00389    0.01342   -0.00563
AFIX   3
H8SA  2    0.074312    0.617909    0.490165    10.32000   -1.50000
H8SB  2    0.068052    0.625569    0.547215    10.32000   -1.50000
H8SC  2    0.018052    0.535039    0.512785    10.32000   -1.50000
AFIX   0
PART 0
PART -3
C9S   1    0.405721    0.547637    0.513478    10.20000    0.04191    0.14409 =
         0.03311   -0.01154   -0.00061   -0.01754
AFIX   3
H9SA  2    0.369431    0.557957    0.479088    10.20000   -1.50000
H9SB  2    0.430971    0.479247    0.516948    10.20000   -1.50000
H9SC  2    0.456521    0.596327    0.521188    10.20000   -1.50000
AFIX   0
C10S  1    0.349926    0.560228    0.545058    10.20000    0.02844    0.13283 =
         0.02996   -0.01317   -0.00480   -0.02200
AFIX  23
H10A  2    0.304343    0.610745    0.527945    10.20000   -1.20000
H10B  2    0.389559    0.595921    0.573961    10.20000   -1.20000
AFIX   0
O3S   6    0.295620    0.492451    0.567855    10.20000    0.03486    0.11771 =
         0.02707   -0.01266    0.00063   -0.01651
C11S  1    0.211610    0.548952    0.555515    10.20000    0.03532    0.11374 =
         0.02357   -0.00766    0.00458   -0.01459
AFIX  23
H11D  2    0.202454    0.576252    0.587388    10.20000   -1.20000
H11E  2    0.223141    0.607362    0.535597    10.20000   -1.20000
AFIX   0
C12S  1    0.128570    0.509089    0.530595    10.20000    0.03033    0.09348 =
         0.02317   -0.00516    0.01312   -0.00839
AFIX   3
H12D  2    0.111560    0.535609    0.496385    10.20000   -1.50000
H12E  2    0.081161    0.527689    0.548115    10.20000   -1.50000
H12F  2    0.133391    0.435669    0.529525    10.20000   -1.50000
AFIX   0
HKLF 4
REM  kmc2_a.res in P2(1)/n
REM wR2 = 0.1330, GooF = S = 1.063, Restrained GooF = 1.096 for all data
REM R1 = 0.0469 for 7894 Fo > 4sig(Fo) and 0.0579 for all 9361 data
REM 672 parameters refined using 273 restraints
END
WGHT      0.0623      9.8423
REM Highest difference peak  1.580,  deepest hole -0.409,  1-sigma level  0.079
Q1    1  -0.0185  0.5323  0.4972  11.00000  0.05    1.58
;
_shelx_res_checksum              14179
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cr Cr1 0.51917(3) 0.60096(3) 0.14550(2) 0.01489(13) Uani d 1 . .
Cr Cr2 0.61872(3) 0.60347(3) 0.26415(2) 0.01589(13) Uani d 1 . .
Cl Cl1 0.67608(5) 0.59208(5) 0.19110(3) 0.01967(17) Uani d 1 . .
Cl Cl2 0.49567(5) 0.70298(5) 0.21317(3) 0.01908(16) Uani d 1 . .
O O1 0.41851(13) 0.30902(14) 0.22425(7) 0.0157(4) Uani d 1 . .
N N1 0.54301(15) 0.48892(18) 0.10036(8) 0.0153(5) Uani d 1 . .
N N2 0.38300(16) 0.57190(17) 0.11841(8) 0.0152(5) Uani d 1 . .
N N3 0.69948(16) 0.48689(18) 0.29558(9) 0.0173(5) Uani d 1 . .
N N4 0.55305(16) 0.58442(18) 0.31952(9) 0.0186(5) Uani d 1 . .
C C1 0.42417(19) 0.3913(2) 0.12835(10) 0.0154(6) Uani d 1 . .
C C2 0.50690(19) 0.3971(2) 0.11242(10) 0.0164(6) Uani d 1 . .
C C3 0.5583(2) 0.3178(2) 0.09775(11) 0.0204(6) Uani d 1 . .
H H3 0.550063 0.247892 0.102186 0.024 Uiso calc 1 . .
C C4 0.6220(2) 0.3613(2) 0.07601(11) 0.0223(6) Uani d 1 . .
H H4 0.665470 0.326876 0.061968 0.027 Uiso calc 1 . .
C C5 0.61120(19) 0.4670(2) 0.07823(10) 0.0176(6) Uani d 1 . .
C C6 0.36288(19) 0.4718(2) 0.12855(10) 0.0156(6) Uani d 1 . .
C C7 0.2672(2) 0.4646(2) 0.12633(11) 0.0198(6) Uani d 1 . .
H H7 0.235018 0.406419 0.132885 0.024 Uiso calc 1 . .
C C8 0.2300(2) 0.5577(2) 0.11288(11) 0.0221(6) Uani d 1 . .
H H8 0.166624 0.575484 0.107511 0.027 Uiso calc 1 . .
C C9 0.30287(19) 0.6228(2) 0.10840(10) 0.0171(6) Uani d 1 . .
C C10 0.6640(2) 0.5455(2) 0.05589(11) 0.0204(6) Uani d 1 . .
C C11 0.6540(2) 0.5183(3) 0.00072(11) 0.0284(7) Uani d 1 . .
H H11A 0.679314 0.450955 -0.001591 0.043 Uiso calc 1 . .
H H11B 0.687755 0.567326 -0.014587 0.043 Uiso calc 1 . .
H H11C 0.588459 0.519225 -0.016915 0.043 Uiso calc 1 . .
C C12 0.7669(2) 0.5431(3) 0.08316(12) 0.0292(7) Uani d 1 . .
H H12A 0.773887 0.560782 0.118415 0.044 Uiso calc 1 . .
H H12B 0.800779 0.591584 0.067616 0.044 Uiso calc 1 . .
H H12C 0.791551 0.475462 0.080847 0.044 Uiso calc 1 . .
C C13 0.6253(2) 0.6514(2) 0.05832(12) 0.0284(7) Uani d 1 . .
H H13A 0.559564 0.652235 0.041193 0.043 Uiso calc 1 . .
H H13B 0.658800 0.698841 0.041941 0.043 Uiso calc 1 . .
H H13C 0.632910 0.670958 0.093371 0.043 Uiso calc 1 . .
C C14 0.2930(2) 0.7319(2) 0.09183(11) 0.0216(6) Uani d 1 . .
C C15 0.2147(2) 0.7386(3) 0.04366(13) 0.0325(8) Uani d 1 . .
H H15A 0.229809 0.695888 0.017756 0.049 Uiso calc 1 . .
H H15B 0.207999 0.808419 0.031982 0.049 Uiso calc 1 . .
H H15C 0.156694 0.715728 0.050645 0.049 Uiso calc 1 . .
C C16 0.3814(2) 0.7724(2) 0.08016(13) 0.0286(7) Uani d 1 . .
H H16A 0.431388 0.772261 0.110728 0.043 Uiso calc 1 . .
H H16B 0.370795 0.841256 0.067369 0.043 Uiso calc 1 . .
H H16C 0.398610 0.729692 0.054888 0.043 Uiso calc 1 . .
C C17 0.2665(3) 0.7971(2) 0.13209(13) 0.0328(8) Uani d 1 . .
H H17A 0.209566 0.771035 0.139212 0.049 Uiso calc 1 . .
H H17B 0.256517 0.866540 0.120082 0.049 Uiso calc 1 . .
H H17C 0.316383 0.795399 0.162690 0.049 Uiso calc 1 . .
C C18 0.38826(19) 0.2885(2) 0.13580(10) 0.0160(6) Uani d 1 . .
C C19 0.3541(2) 0.2300(2) 0.09325(11) 0.0215(6) Uani d 1 . .
H H19 0.357905 0.254584 0.061426 0.026 Uiso calc 1 . .
C C20 0.3148(2) 0.1365(2) 0.09672(11) 0.0227(6) Uani d 1 . .
H H20 0.294114 0.096284 0.067669 0.027 Uiso calc 1 . .
C C21 0.3060(2) 0.1024(2) 0.14266(11) 0.0206(6) Uani d 1 . .
H H21 0.277770 0.039048 0.144799 0.025 Uiso calc 1 . .
C C22 0.33798(18) 0.1594(2) 0.18613(10) 0.0163(6) Uani d 1 . .
C C23 0.38147(18) 0.2506(2) 0.18217(10) 0.0153(6) Uani d 1 . .
C C24 0.32189(19) 0.1284(2) 0.23642(11) 0.0181(6) Uani d 1 . .
C C25 0.2345(2) 0.1831(2) 0.24381(12) 0.0245(7) Uani d 1 . .
H H25A 0.223722 0.164566 0.276350 0.037 Uiso calc 1 . .
H H25B 0.181023 0.163287 0.217156 0.037 Uiso calc 1 . .
H H25C 0.243496 0.255945 0.242617 0.037 Uiso calc 1 . .
C C26 0.3070(2) 0.0145(2) 0.24004(12) 0.0264(7) Uani d 1 . .
H H26A 0.361221 -0.021369 0.234718 0.040 Uiso calc 1 . .
H H26B 0.252130 -0.005772 0.214445 0.040 Uiso calc 1 . .
H H26C 0.298312 -0.001813 0.273264 0.040 Uiso calc 1 . .
C C27 0.40376(18) 0.1665(2) 0.27703(11) 0.0163(6) Uani d 1 . .
C C28 0.44427(18) 0.2581(2) 0.26976(10) 0.0145(6) Uani d 1 . .
C C29 0.51197(19) 0.3026(2) 0.30817(10) 0.0167(6) Uani d 1 . .
C C30 0.5404(2) 0.2510(2) 0.35323(11) 0.0221(6) Uani d 1 . .
H H30 0.585978 0.280160 0.379698 0.027 Uiso calc 1 . .
C C31 0.5038(2) 0.1581(2) 0.36028(11) 0.0246(7) Uani d 1 . .
H H31 0.524988 0.123257 0.391035 0.030 Uiso calc 1 . .
C C32 0.4361(2) 0.1163(2) 0.32227(11) 0.0206(6) Uani d 1 . .
H H32 0.411211 0.052382 0.327089 0.025 Uiso calc 1 . .
C C33 0.55615(19) 0.4025(2) 0.30393(10) 0.0167(6) Uani d 1 . .
C C34 0.51468(19) 0.4882(2) 0.31904(10) 0.0178(6) Uani d 1 . .
C C35 0.4453(2) 0.4920(2) 0.34648(11) 0.0219(6) Uani d 1 . .
H H35 0.406330 0.438356 0.351295 0.026 Uiso calc 1 . .
C C36 0.4454(2) 0.5884(2) 0.36469(11) 0.0248(7) Uani d 1 . .
H H36 0.407321 0.613219 0.385083 0.030 Uiso calc 1 . .
C C37 0.5127(2) 0.6439(2) 0.34749(11) 0.0223(7) Uani d 1 . .
C C38 0.64462(19) 0.4003(2) 0.29546(10) 0.0180(6) Uani d 1 . .
C C39 0.7009(2) 0.3143(2) 0.29503(11) 0.0228(6) Uani d 1 . .
H H39 0.681589 0.246096 0.293662 0.027 Uiso calc 1 . .
C C40 0.7886(2) 0.3486(2) 0.29696(12) 0.0255(7) Uani d 1 . .
H H40 0.841653 0.308426 0.297853 0.031 Uiso calc 1 . .
C C41 0.7853(2) 0.4553(2) 0.29737(11) 0.0211(6) Uani d 1 . .
C C42 0.5424(2) 0.7516(3) 0.36021(12) 0.0305(8) Uani d 1 . .
C C43 0.5729(3) 0.7608(4) 0.41759(15) 0.0553(12) Uani d 1 . .
H H43A 0.521989 0.740199 0.432150 0.083 Uiso calc 1 . .
H H43B 0.589533 0.830772 0.426751 0.083 Uiso calc 1 . .
H H43C 0.626477 0.717377 0.430370 0.083 Uiso calc 1 . .
C C44 0.4625(3) 0.8232(3) 0.3391(2) 0.0604(14) Uani d 1 . .
H H44A 0.445053 0.817663 0.302515 0.091 Uiso calc 1 . .
H H44B 0.481702 0.892337 0.348618 0.091 Uiso calc 1 . .
H H44C 0.409495 0.805518 0.352517 0.091 Uiso calc 1 . .
C C45 0.6256(3) 0.7818(3) 0.33961(13) 0.0350(8) Uani d 1 . .
H H45A 0.676817 0.735126 0.352204 0.052 Uiso calc 1 . .
H H45B 0.644977 0.850249 0.350545 0.052 Uiso calc 1 . .
H H45C 0.608031 0.779293 0.302973 0.052 Uiso calc 1 . .
C C46 0.8680(2) 0.5242(2) 0.30163(12) 0.0245(7) Uani d 1 . .
C C47 0.9436(2) 0.4911(3) 0.34758(15) 0.0429(10) Uani d 1 . .
H H47A 0.920116 0.496657 0.377727 0.064 Uiso calc 1 . .
H H47B 0.997980 0.534364 0.350962 0.064 Uiso calc 1 . .
H H47C 0.960934 0.421126 0.343290 0.064 Uiso calc 1 . .
C C48 0.8440(2) 0.6339(2) 0.30869(12) 0.0267(7) Uani d 1 . .
H H48A 0.796692 0.656547 0.279477 0.040 Uiso calc 1 . .
H H48B 0.899525 0.675471 0.312350 0.040 Uiso calc 1 . .
H H48C 0.820398 0.640233 0.338778 0.040 Uiso calc 1 . .
C C49 0.9069(2) 0.5127(3) 0.25511(13) 0.0299(7) Uani d 1 . .
H H49A 0.924126 0.442443 0.251778 0.045 Uiso calc 1 . .
H H49B 0.961477 0.555641 0.258609 0.045 Uiso calc 1 . .
H H49C 0.859713 0.532872 0.225292 0.045 Uiso calc 1 . .
C C1S 0.4850(13) 0.9982(16) 0.4967(12) 0.090(4) Uani d 0.48 A -1
H H1SA 0.455278 1.057225 0.478306 0.136 Uiso d 0.48 A -1
H H1SB 0.543378 0.984646 0.487526 0.136 Uiso d 0.48 A -1
H H1SC 0.497268 1.010986 0.532706 0.136 Uiso d 0.48 A -1
C C2S 0.4261(7) 0.9148(9) 0.4842(4) 0.078(3) Uani d 0.48 A -1
H H2SA 0.412335 0.904422 0.447540 0.093 Uiso calc 0.48 A -1
H H2SB 0.367070 0.929728 0.493067 0.093 Uiso calc 0.48 A -1
O O1S 0.4628(5) 0.8250(6) 0.5082(2) 0.083(2) Uani d 0.48 A -1
C C3S 0.3961(6) 0.7515(9) 0.4956(3) 0.074(2) Uani d 0.48 A -1
H H3SA 0.371282 0.751483 0.458835 0.088 Uiso calc 0.48 A -1
H H3SB 0.344597 0.767663 0.511120 0.088 Uiso calc 0.48 A -1
C C4S 0.4292(8) 0.6567(10) 0.5107(4) 0.085(2) Uani d 0.48 A -1
H H4SA 0.450299 0.624224 0.483534 0.127 Uiso d 0.48 A -1
H H4SB 0.379819 0.616444 0.518854 0.127 Uiso d 0.48 A -1
H H4SC 0.480969 0.662114 0.540294 0.127 Uiso d 0.48 A -1
C C5S 0.3281(7) 0.6525(12) 0.5310(4) 0.053(2) Uani d 0.32 B -2
H H5SA 0.268629 0.674568 0.509905 0.080 Uiso d 0.32 B -2
H H5SB 0.375369 0.655638 0.511775 0.080 Uiso d 0.32 B -2
H H5SC 0.345869 0.696568 0.560255 0.080 Uiso d 0.32 B -2
C C6S 0.3196(9) 0.5541(14) 0.5470(6) 0.071(2) Uani d 0.32 B -2
H H6SA 0.376514 0.533979 0.571907 0.085 Uiso calc 0.32 B -2
H H6SB 0.310033 0.507239 0.518282 0.085 Uiso calc 0.32 B -2
O O2S 0.2420(6) 0.5509(10) 0.5689(4) 0.063(2) Uani d 0.32 B -2
C C7S 0.1546(9) 0.5200(14) 0.5360(7) 0.052(3) Uani d 0.32 B -2
H H7SA 0.169947 0.497087 0.504811 0.063 Uiso calc 0.32 B -2
H H7SB 0.135615 0.459164 0.551632 0.063 Uiso calc 0.32 B -2
C C8S 0.0722(9) 0.5793(12) 0.5202(4) 0.058(3) Uani d 0.32 B -2
H H8SA 0.074312 0.617909 0.490165 0.086 Uiso d 0.32 B -2
H H8SB 0.068052 0.625569 0.547215 0.086 Uiso d 0.32 B -2
H H8SC 0.018052 0.535039 0.512785 0.086 Uiso d 0.32 B -2
C C9S 0.4057(14) 0.548(3) 0.5135(7) 0.075(3) Uani d 0.2 C -3
H H9SA 0.369431 0.557957 0.479088 0.112 Uiso d 0.2 C -3
H H9SB 0.430971 0.479247 0.516948 0.112 Uiso d 0.2 C -3
H H9SC 0.456521 0.596327 0.521188 0.112 Uiso d 0.2 C -3
C C10S 0.3499(14) 0.560(2) 0.5451(9) 0.066(3) Uani d 0.2 C -3
H H10A 0.304343 0.610745 0.527945 0.079 Uiso calc 0.2 C -3
H H10B 0.389559 0.595921 0.573961 0.079 Uiso calc 0.2 C -3
O O3S 0.2956(9) 0.4925(13) 0.5679(5) 0.061(3) Uani d 0.2 C -3
C C11S 0.2116(12) 0.549(2) 0.5555(9) 0.058(3) Uani d 0.2 C -3
H H11D 0.202454 0.576252 0.587388 0.070 Uiso calc 0.2 C -3
H H11E 0.223141 0.607362 0.535597 0.070 Uiso calc 0.2 C -3
C C12S 0.1286(13) 0.509(3) 0.5306(11) 0.048(3) Uani d 0.2 C -3
H H12D 0.111560 0.535609 0.496385 0.072 Uiso d 0.2 C -3
H H12E 0.081161 0.527689 0.548115 0.072 Uiso d 0.2 C -3
H H12F 0.133391 0.435669 0.529525 0.072 Uiso d 0.2 C -3
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
Cr1 0.0136(2) 0.0162(2) 0.0145(2) -0.00211(17) 0.00246(18) -0.00191(17)
Cr2 0.0150(2) 0.0177(2) 0.0151(2) -0.00109(18) 0.00370(18) -0.00198(18)
Cl1 0.0157(3) 0.0264(4) 0.0165(3) -0.0017(3) 0.0033(3) -0.0032(3)
Cl2 0.0176(3) 0.0199(3) 0.0188(3) 0.0008(3) 0.0027(3) -0.0039(3)
O1 0.0180(10) 0.0162(10) 0.0125(9) -0.0018(8) 0.0028(8) -0.0001(8)
N1 0.0133(11) 0.0202(12) 0.0118(11) -0.0012(9) 0.0016(9) 0.0003(9)
N2 0.0170(12) 0.0149(12) 0.0136(12) -0.0009(9) 0.0036(9) -0.0013(9)
N3 0.0137(12) 0.0217(13) 0.0167(12) -0.0022(10) 0.0041(9) -0.0004(10)
N4 0.0174(12) 0.0211(13) 0.0164(12) 0.0004(10) 0.0025(10) -0.0034(10)
C1 0.0174(14) 0.0190(14) 0.0092(13) -0.0021(11) 0.0019(11) 0.0001(11)
C2 0.0173(14) 0.0182(14) 0.0121(13) -0.0002(11) 0.0006(11) 0.0012(11)
C3 0.0214(15) 0.0185(15) 0.0208(15) 0.0042(12) 0.0041(12) 0.0021(12)
C4 0.0196(15) 0.0262(16) 0.0220(15) 0.0076(13) 0.0067(12) 0.0016(13)
C5 0.0136(14) 0.0271(16) 0.0110(13) 0.0012(12) 0.0010(11) 0.0004(11)
C6 0.0189(14) 0.0162(14) 0.0119(13) -0.0037(11) 0.0039(11) -0.0017(11)
C7 0.0192(15) 0.0212(15) 0.0222(15) -0.0058(12) 0.0109(12) -0.0032(12)
C8 0.0147(14) 0.0251(16) 0.0282(16) 0.0024(12) 0.0085(12) -0.0034(13)
C9 0.0185(14) 0.0192(15) 0.0138(14) 0.0027(11) 0.0042(11) -0.0038(11)
C10 0.0177(15) 0.0277(16) 0.0162(14) -0.0013(12) 0.0050(11) 0.0030(12)
C11 0.0248(17) 0.043(2) 0.0181(16) -0.0030(15) 0.0063(13) 0.0016(14)
C12 0.0167(15) 0.048(2) 0.0232(16) -0.0045(14) 0.0052(13) 0.0052(15)
C13 0.0308(18) 0.0271(17) 0.0299(18) -0.0029(14) 0.0124(14) 0.0053(14)
C14 0.0223(15) 0.0181(15) 0.0228(16) 0.0045(12) 0.0023(12) 0.0017(12)
C15 0.0318(18) 0.0257(17) 0.0335(19) 0.0054(14) -0.0043(15) 0.0024(14)
C16 0.0300(18) 0.0220(16) 0.0320(18) -0.0016(13) 0.0039(14) 0.0071(14)
C17 0.044(2) 0.0196(16) 0.0362(19) 0.0094(15) 0.0113(16) -0.0020(14)
C18 0.0150(13) 0.0155(14) 0.0173(14) 0.0032(11) 0.0036(11) 0.0003(11)
C19 0.0255(16) 0.0225(15) 0.0155(14) -0.0014(13) 0.0030(12) -0.0001(12)
C20 0.0256(16) 0.0209(15) 0.0201(15) -0.0030(13) 0.0029(12) -0.0057(12)
C21 0.0191(15) 0.0166(14) 0.0260(16) -0.0027(12) 0.0051(12) -0.0011(12)
C22 0.0131(13) 0.0160(14) 0.0203(15) 0.0010(11) 0.0048(11) 0.0020(11)
C23 0.0126(13) 0.0171(14) 0.0167(14) 0.0025(11) 0.0046(11) -0.0021(11)
C24 0.0152(14) 0.0186(14) 0.0210(15) -0.0023(11) 0.0050(11) 0.0009(12)
C25 0.0142(15) 0.0345(18) 0.0248(16) -0.0022(13) 0.0050(12) -0.0022(13)
C26 0.0303(17) 0.0241(17) 0.0243(16) -0.0080(13) 0.0056(13) 0.0037(13)
C27 0.0127(13) 0.0191(14) 0.0195(14) 0.0018(11) 0.0086(11) 0.0017(12)
C28 0.0121(13) 0.0190(14) 0.0141(14) 0.0029(11) 0.0061(11) 0.0024(11)
C29 0.0131(13) 0.0222(15) 0.0166(14) 0.0009(11) 0.0070(11) 0.0006(11)
C30 0.0153(14) 0.0312(17) 0.0186(15) -0.0024(12) 0.0018(11) 0.0019(13)
C31 0.0209(15) 0.0324(18) 0.0204(16) 0.0005(13) 0.0047(12) 0.0109(13)
C32 0.0151(14) 0.0241(16) 0.0243(16) 0.0007(12) 0.0080(12) 0.0083(12)
C33 0.0151(14) 0.0232(15) 0.0097(13) -0.0011(11) -0.0010(11) -0.0002(11)
C34 0.0144(14) 0.0248(15) 0.0131(14) 0.0005(12) 0.0010(11) 0.0007(12)
C35 0.0149(14) 0.0336(17) 0.0175(15) 0.0038(13) 0.0046(11) 0.0046(13)
C36 0.0201(16) 0.0370(19) 0.0188(15) 0.0097(13) 0.0079(12) 0.0013(13)
C37 0.0199(15) 0.0292(17) 0.0157(14) 0.0052(13) 0.0002(12) -0.0042(12)
C38 0.0156(14) 0.0222(15) 0.0160(14) -0.0032(12) 0.0034(11) -0.0014(11)
C39 0.0229(16) 0.0213(16) 0.0263(16) -0.0004(12) 0.0101(13) 0.0003(13)
C40 0.0175(15) 0.0266(17) 0.0361(18) 0.0040(13) 0.0137(13) 0.0038(14)
C41 0.0160(15) 0.0275(16) 0.0209(15) -0.0017(12) 0.0063(12) 0.0021(12)
C42 0.0328(18) 0.0297(18) 0.0267(17) 0.0027(14) 0.0029(14) -0.0127(14)
C43 0.076(3) 0.061(3) 0.031(2) -0.022(2) 0.017(2) -0.024(2)
C44 0.040(2) 0.028(2) 0.104(4) 0.0096(18) 0.000(2) -0.023(2)
C45 0.045(2) 0.0269(18) 0.0316(19) -0.0083(16) 0.0066(16) -0.0122(15)
C46 0.0142(14) 0.0318(17) 0.0265(17) -0.0034(13) 0.0034(12) 0.0025(13)
C47 0.0199(17) 0.059(3) 0.045(2) -0.0070(17) -0.0016(16) 0.0151(19)
C48 0.0212(16) 0.0314(18) 0.0264(17) -0.0105(13) 0.0040(13) -0.0053(14)
C49 0.0187(16) 0.0317(18) 0.043(2) -0.0048(14) 0.0140(14) -0.0013(15)
C1S 0.067(10) 0.147(7) 0.049(8) 0.058(6) -0.001(8) -0.013(5)
C2S 0.061(6) 0.141(7) 0.033(4) 0.055(5) 0.013(4) 0.001(4)
O1S 0.067(4) 0.144(6) 0.039(3) 0.023(4) 0.012(3) -0.001(4)
C3S 0.030(4) 0.173(7) 0.023(4) -0.014(4) 0.016(3) -0.023(5)
C4S 0.071(5) 0.156(6) 0.028(4) -0.032(5) 0.015(4) -0.021(5)
C5S 0.016(4) 0.134(6) 0.011(4) -0.009(5) 0.003(3) -0.023(4)
C6S 0.039(5) 0.138(6) 0.031(4) -0.018(5) 0.000(4) -0.014(4)
O2S 0.042(5) 0.111(5) 0.036(4) -0.021(4) 0.011(3) -0.013(4)
C7S 0.045(5) 0.087(6) 0.025(5) -0.024(5) 0.011(5) -0.010(4)
C8S 0.056(6) 0.096(7) 0.023(5) -0.006(6) 0.013(5) 0.004(5)
C9S 0.042(5) 0.144(7) 0.033(5) -0.018(6) -0.001(4) -0.012(5)
C10S 0.028(5) 0.133(6) 0.030(5) -0.022(5) -0.005(4) -0.013(5)
O3S 0.035(5) 0.118(6) 0.027(5) -0.017(5) 0.001(4) -0.013(5)
C11S 0.035(5) 0.114(6) 0.024(5) -0.015(5) 0.005(5) -0.008(5)
C12S 0.030(6) 0.093(6) 0.023(5) -0.008(6) 0.013(5) -0.005(5)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
N2 Cr1 N1 . . 86.76(9) ?
N2 Cr1 Cl1 . . 163.21(7) ?
N1 Cr1 Cl1 . . 89.47(7) ?
N2 Cr1 Cl2 . . 94.10(7) ?
N1 Cr1 Cl2 . . 166.66(7) ?
Cl1 Cr1 Cl2 . . 85.90(3) ?
N4 Cr2 N3 . . 85.89(10) ?
N4 Cr2 Cl1 . . 166.63(7) ?
N3 Cr2 Cl1 . . 90.81(7) ?
N4 Cr2 Cl2 . . 93.92(7) ?
N3 Cr2 Cl2 . . 163.14(7) ?
Cl1 Cr2 Cl2 . . 85.50(3) ?
Cr1 Cl1 Cr2 . . 86.18(3) ?
Cr1 Cl2 Cr2 . . 84.73(3) ?
C23 O1 C28 . . 116.4(2) ?
C5 N1 C2 . . 107.2(2) ?
C5 N1 Cr1 . . 134.9(2) ?
C2 N1 Cr1 . . 111.02(17) ?
C9 N2 C6 . . 107.2(2) ?
C9 N2 Cr1 . . 138.0(2) ?
C6 N2 Cr1 . . 110.53(17) ?
C41 N3 C38 . . 107.1(2) ?
C41 N3 Cr2 . . 136.2(2) ?
C38 N3 Cr2 . . 109.82(17) ?
C37 N4 C34 . . 107.7(2) ?
C37 N4 Cr2 . . 136.6(2) ?
C34 N4 Cr2 . . 112.32(18) ?
C6 C1 C2 . . 125.3(3) ?
C6 C1 C18 . . 116.0(2) ?
C2 C1 C18 . . 117.5(2) ?
N1 C2 C1 . . 122.4(2) ?
N1 C2 C3 . . 108.3(2) ?
C1 C2 C3 . . 128.5(3) ?
C4 C3 C2 . . 107.0(3) ?
C4 C3 H3 . . 126.5 ?
C2 C3 H3 . . 126.5 ?
C3 C4 C5 . . 107.6(3) ?
C3 C4 H4 . . 126.2 ?
C5 C4 H4 . . 126.2 ?
N1 C5 C4 . . 110.0(3) ?
N1 C5 C10 . . 124.0(3) ?
C4 C5 C10 . . 125.9(3) ?
N2 C6 C1 . . 123.2(2) ?
N2 C6 C7 . . 108.5(2) ?
C1 C6 C7 . . 126.6(3) ?
C8 C7 C6 . . 106.7(3) ?
C8 C7 H7 . . 126.6 ?
C6 C7 H7 . . 126.6 ?
C7 C8 C9 . . 107.8(3) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
N2 C9 C8 . . 109.7(3) ?
N2 C9 C14 . . 124.0(3) ?
C8 C9 C14 . . 126.1(3) ?
C5 C10 C13 . . 112.1(2) ?
C5 C10 C11 . . 107.7(2) ?
C13 C10 C11 . . 108.3(3) ?
C5 C10 C12 . . 110.0(2) ?
C13 C10 C12 . . 109.8(3) ?
C11 C10 C12 . . 109.0(2) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C9 C14 C16 . . 112.0(2) ?
C9 C14 C17 . . 110.3(2) ?
C16 C14 C17 . . 109.9(3) ?
C9 C14 C15 . . 108.2(2) ?
C16 C14 C15 . . 108.0(3) ?
C17 C14 C15 . . 108.3(3) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 118.2(3) ?
C19 C18 C1 . . 117.5(2) ?
C23 C18 C1 . . 124.1(2) ?
C20 C19 C18 . . 121.0(3) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C21 C20 C19 . . 119.6(3) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 121.2(3) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C23 C22 C21 . . 118.2(3) ?
C23 C22 C24 . . 119.2(2) ?
C21 C22 C24 . . 122.5(3) ?
C22 C23 O1 . . 121.2(2) ?
C22 C23 C18 . . 121.6(3) ?
O1 C23 C18 . . 117.2(2) ?
C22 C24 C27 . . 107.6(2) ?
C22 C24 C26 . . 112.6(2) ?
C27 C24 C26 . . 112.4(2) ?
C22 C24 C25 . . 108.5(2) ?
C27 C24 C25 . . 107.2(2) ?
C26 C24 C25 . . 108.3(2) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C32 C27 C28 . . 118.6(3) ?
C32 C27 C24 . . 122.5(3) ?
C28 C27 C24 . . 118.7(2) ?
O1 C28 C27 . . 121.2(2) ?
O1 C28 C29 . . 117.6(2) ?
C27 C28 C29 . . 121.1(3) ?
C30 C29 C28 . . 118.2(3) ?
C30 C29 C33 . . 117.5(3) ?
C28 C29 C33 . . 124.3(2) ?
C31 C30 C29 . . 121.4(3) ?
C31 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
C32 C31 C30 . . 119.6(3) ?
C32 C31 H31 . . 120.2 ?
C30 C31 H31 . . 120.2 ?
C31 C32 C27 . . 121.1(3) ?
C31 C32 H32 . . 119.5 ?
C27 C32 H32 . . 119.5 ?
C38 C33 C34 . . 124.6(3) ?
C38 C33 C29 . . 116.5(2) ?
C34 C33 C29 . . 117.4(2) ?
N4 C34 C33 . . 122.3(3) ?
N4 C34 C35 . . 108.1(3) ?
C33 C34 C35 . . 128.0(3) ?
C36 C35 C34 . . 106.9(3) ?
C36 C35 H35 . . 126.6 ?
C34 C35 H35 . . 126.6 ?
C35 C36 C37 . . 107.6(3) ?
C35 C36 H36 . . 126.2 ?
C37 C36 H36 . . 126.2 ?
N4 C37 C36 . . 109.7(3) ?
N4 C37 C42 . . 122.8(3) ?
C36 C37 C42 . . 127.3(3) ?
C33 C38 N3 . . 123.6(3) ?
C33 C38 C39 . . 127.1(3) ?
N3 C38 C39 . . 108.2(2) ?
C40 C39 C38 . . 107.0(3) ?
C40 C39 H39 . . 126.5 ?
C38 C39 H39 . . 126.5 ?
C39 C40 C41 . . 107.3(3) ?
C39 C40 H40 . . 126.4 ?
C41 C40 H40 . . 126.4 ?
N3 C41 C40 . . 110.4(3) ?
N3 C41 C46 . . 124.6(3) ?
C40 C41 C46 . . 125.0(3) ?
C37 C42 C44 . . 110.1(3) ?
C37 C42 C45 . . 112.3(3) ?
C44 C42 C45 . . 108.7(3) ?
C37 C42 C43 . . 108.0(3) ?
C44 C42 C43 . . 110.5(3) ?
C45 C42 C43 . . 107.1(3) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C42 C45 H45A . . 109.5 ?
C42 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C42 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C41 C46 C48 . . 112.0(3) ?
C41 C46 C49 . . 109.9(3) ?
C48 C46 C49 . . 110.4(3) ?
C41 C46 C47 . . 108.1(3) ?
C48 C46 C47 . . 108.4(3) ?
C49 C46 C47 . . 108.0(3) ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C2S C1S H1SA . . 109.2 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.7 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C1S C2S O1S . . 113.9(11) ?
C1S C2S H2SA . . 108.8 ?
O1S C2S H2SA . . 108.8 ?
C1S C2S H2SB . . 108.8 ?
O1S C2S H2SB . . 108.8 ?
H2SA C2S H2SB . . 107.7 ?
C3S O1S C2S . . 108.0(9) ?
O1S C3S C4S . . 112.9(9) ?
O1S C3S H3SA . . 109.0 ?
C4S C3S H3SA . . 109.0 ?
O1S C3S H3SB . . 109.0 ?
C4S C3S H3SB . . 109.0 ?
H3SA C3S H3SB . . 107.8 ?
C3S C4S H4SA . . 109.2 ?
C3S C4S H4SB . . 109.6 ?
H4SA C4S H4SB . . 109.4 ?
C3S C4S H4SC . . 109.6 ?
H4SA C4S H4SC . . 109.5 ?
H4SB C4S H4SC . . 109.5 ?
C6S C5S H5SA . . 109.2 ?
C6S C5S H5SB . . 110.1 ?
H5SA C5S H5SB . . 109.5 ?
C6S C5S H5SC . . 109.1 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
C5S C6S O2S . . 107.8(13) ?
C5S C6S H6SA . . 110.1 ?
O2S C6S H6SA . . 110.1 ?
C5S C6S H6SB . . 110.1 ?
O2S C6S H6SB . . 110.1 ?
H6SA C6S H6SB . . 108.5 ?
C6S O2S C7S . . 116.1(11) ?
C8S C7S O2S . . 127.3(14) ?
C8S C7S H7SA . . 105.5 ?
O2S C7S H7SA . . 105.5 ?
C8S C7S H7SB . . 105.5 ?
O2S C7S H7SB . . 105.5 ?
H7SA C7S H7SB . . 106.1 ?
C7S C8S H8SA . . 110.1 ?
C7S C8S H8SB . . 108.7 ?
H8SA C8S H8SB . . 109.5 ?
C7S C8S H8SC . . 109.5 ?
H8SA C8S H8SC . . 109.5 ?
H8SB C8S H8SC . . 109.5 ?
C10S C9S H9SA . . 108.8 ?
C10S C9S H9SB . . 109.5 ?
H9SA C9S H9SB . . 109.5 ?
C10S C9S H9SC . . 110.1 ?
H9SA C9S H9SC . . 109.5 ?
H9SB C9S H9SC . . 109.5 ?
C9S C10S O3S . . 134(2) ?
C9S C10S H10A . . 103.7 ?
O3S C10S H10A . . 103.7 ?
C9S C10S H10B . . 103.7 ?
O3S C10S H10B . . 103.7 ?
H10A C10S H10B . . 105.3 ?
C11S O3S C10S . . 96.9(16) ?
C12S C11S O3S . . 123(2) ?
C12S C11S H11D . . 106.5 ?
O3S C11S H11D . . 106.5 ?
C12S C11S H11E . . 106.5 ?
O3S C11S H11E . . 106.5 ?
H11D C11S H11E . . 106.5 ?
C11S C12S H12D . . 109.5 ?
C11S C12S H12E . . 109.2 ?
H12D C12S H12E . . 109.5 ?
C11S C12S H12F . . 109.7 ?
H12D C12S H12F . . 109.5 ?
H12E C12S H12F . . 109.5 ?
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
Cr1 N2 . 2.024(2) ?
Cr1 N1 . 2.027(2) ?
Cr1 Cl1 . 2.3751(9) ?
Cr1 Cl2 . 2.3997(8) ?
Cr2 N4 . 2.019(2) ?
Cr2 N3 . 2.024(2) ?
Cr2 Cl1 . 2.3759(9) ?
Cr2 Cl2 . 2.4166(8) ?
O1 C23 . 1.393(3) ?
O1 C28 . 1.394(3) ?
N1 C5 . 1.339(4) ?
N1 C2 . 1.407(4) ?
N2 C9 . 1.343(4) ?
N2 C6 . 1.407(4) ?
N3 C41 . 1.336(4) ?
N3 C38 . 1.412(4) ?
N4 C37 . 1.345(4) ?
N4 C34 . 1.400(4) ?
C1 C6 . 1.409(4) ?
C1 C2 . 1.409(4) ?
C1 C18 . 1.500(4) ?
C2 C3 . 1.419(4) ?
C3 C4 . 1.368(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.418(4) ?
C4 H4 . 0.9500 ?
C5 C10 . 1.525(4) ?
C6 C7 . 1.417(4) ?
C7 C8 . 1.371(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.419(4) ?
C8 H8 . 0.9500 ?
C9 C14 . 1.517(4) ?
C10 C13 . 1.530(4) ?
C10 C11 . 1.534(4) ?
C10 C12 . 1.536(4) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C16 . 1.529(4) ?
C14 C17 . 1.534(4) ?
C14 C15 . 1.543(4) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.396(4) ?
C18 C23 . 1.400(4) ?
C19 C20 . 1.388(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.381(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.400(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.392(4) ?
C22 C24 . 1.519(4) ?
C24 C27 . 1.528(4) ?
C24 C26 . 1.537(4) ?
C24 C25 . 1.548(4) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C32 . 1.393(4) ?
C27 C28 . 1.396(4) ?
C28 C29 . 1.404(4) ?
C29 C30 . 1.392(4) ?
C29 C33 . 1.500(4) ?
C30 C31 . 1.384(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.382(4) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C38 . 1.395(4) ?
C33 C34 . 1.407(4) ?
C34 C35 . 1.424(4) ?
C35 C36 . 1.376(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.417(5) ?
C36 H36 . 0.9500 ?
C37 C42 . 1.514(5) ?
C38 C39 . 1.420(4) ?
C39 C40 . 1.375(4) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.420(4) ?
C40 H40 . 0.9500 ?
C41 C46 . 1.518(4) ?
C42 C44 . 1.526(5) ?
C42 C45 . 1.539(5) ?
C42 C43 . 1.540(5) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 C48 . 1.527(5) ?
C46 C49 . 1.537(4) ?
C46 C47 . 1.541(4) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C1S C2S . 1.405(17) ?
C1S H1SA . 0.9798 ?
C1S H1SB . 0.9802 ?
C1S H1SC . 0.9799 ?
C2S O1S . 1.409(10) ?
C2S H2SA . 0.9900 ?
C2S H2SB . 0.9900 ?
O1S C3S . 1.378(10) ?
C3S C4S . 1.381(13) ?
C3S H3SA . 0.9900 ?
C3S H3SB . 0.9900 ?
C4S H4SA . 0.9803 ?
C4S H4SB . 0.9800 ?
C4S H4SC . 0.9798 ?
C5S C6S . 1.396(16) ?
C5S H5SA . 0.9800 ?
C5S H5SB . 0.9799 ?
C5S H5SC . 0.9800 ?
C6S O2S . 1.431(12) ?
C6S H6SA . 0.9900 ?
C6S H6SB . 0.9900 ?
O2S C7S . 1.455(12) ?
C7S C8S . 1.436(16) ?
C7S H7SA . 0.9900 ?
C7S H7SB . 0.9900 ?
C8S H8SA . 0.9800 ?
C8S H8SB . 0.9799 ?
C8S H8SC . 0.9801 ?
C9S C10S . 1.353(17) ?
C9S H9SA . 0.9800 ?
C9S H9SB . 0.9802 ?
C9S H9SC . 0.9800 ?
C10S O3S . 1.453(15) ?
C10S H10A . 0.9900 ?
C10S H10B . 0.9900 ?
O3S C11S . 1.429(15) ?
C11S C12S . 1.369(17) ?
C11S H11D . 0.9900 ?
C11S H11E . 0.9900 ?
C12S H12D . 0.9803 ?
C12S H12E . 0.9800 ?
C12S H12F . 0.9800 ?
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
C5 N1 C2 C1 . . . . -168.9(2) ?
Cr1 N1 C2 C1 . . . . 35.6(3) ?
C5 N1 C2 C3 . . . . 1.6(3) ?
Cr1 N1 C2 C3 . . . . -153.91(18) ?
C6 C1 C2 N1 . . . . 7.9(4) ?
C18 C1 C2 N1 . . . . 174.7(2) ?
C6 C1 C2 C3 . . . . -160.5(3) ?
C18 C1 C2 C3 . . . . 6.3(4) ?
N1 C2 C3 C4 . . . . -1.8(3) ?
C1 C2 C3 C4 . . . . 168.0(3) ?
C2 C3 C4 C5 . . . . 1.2(3) ?
C2 N1 C5 C4 . . . . -0.8(3) ?
Cr1 N1 C5 C4 . . . . 146.1(2) ?
C2 N1 C5 C10 . . . . 175.4(2) ?
Cr1 N1 C5 C10 . . . . -37.7(4) ?
C3 C4 C5 N1 . . . . -0.3(3) ?
C3 C4 C5 C10 . . . . -176.4(3) ?
C9 N2 C6 C1 . . . . 163.6(3) ?
Cr1 N2 C6 C1 . . . . -35.2(3) ?
C9 N2 C6 C7 . . . . -2.4(3) ?
Cr1 N2 C6 C7 . . . . 158.78(18) ?
C2 C1 C6 N2 . . . . -8.1(4) ?
C18 C1 C6 N2 . . . . -175.1(2) ?
C2 C1 C6 C7 . . . . 155.3(3) ?
C18 C1 C6 C7 . . . . -11.8(4) ?
N2 C6 C7 C8 . . . . 2.6(3) ?
C1 C6 C7 C8 . . . . -162.8(3) ?
C6 C7 C8 C9 . . . . -1.8(3) ?
C6 N2 C9 C8 . . . . 1.2(3) ?
Cr1 N2 C9 C8 . . . . -151.9(2) ?
C6 N2 C9 C14 . . . . -175.4(2) ?
Cr1 N2 C9 C14 . . . . 31.5(4) ?
C7 C8 C9 N2 . . . . 0.4(3) ?
C7 C8 C9 C14 . . . . 176.9(3) ?
N1 C5 C10 C13 . . . . -4.1(4) ?
C4 C5 C10 C13 . . . . 171.5(3) ?
N1 C5 C10 C11 . . . . -123.1(3) ?
C4 C5 C10 C11 . . . . 52.5(4) ?
N1 C5 C10 C12 . . . . 118.3(3) ?
C4 C5 C10 C12 . . . . -66.0(4) ?
N2 C9 C14 C16 . . . . 8.7(4) ?
C8 C9 C14 C16 . . . . -167.4(3) ?
N2 C9 C14 C17 . . . . -114.0(3) ?
C8 C9 C14 C17 . . . . 69.9(4) ?
N2 C9 C14 C15 . . . . 127.7(3) ?
C8 C9 C14 C15 . . . . -48.4(4) ?
C6 C1 C18 C19 . . . . 98.7(3) ?
C2 C1 C18 C19 . . . . -69.4(3) ?
C6 C1 C18 C23 . . . . -77.1(3) ?
C2 C1 C18 C23 . . . . 114.8(3) ?
C23 C18 C19 C20 . . . . -0.2(4) ?
C1 C18 C19 C20 . . . . -176.2(3) ?
C18 C19 C20 C21 . . . . 2.5(5) ?
C19 C20 C21 C22 . . . . -1.5(5) ?
C20 C21 C22 C23 . . . . -1.8(4) ?
C20 C21 C22 C24 . . . . 174.5(3) ?
C21 C22 C23 O1 . . . . -177.2(2) ?
C24 C22 C23 O1 . . . . 6.4(4) ?
C21 C22 C23 C18 . . . . 4.1(4) ?
C24 C22 C23 C18 . . . . -172.3(2) ?
C28 O1 C23 C22 . . . . 25.4(3) ?
C28 O1 C23 C18 . . . . -155.9(2) ?
C19 C18 C23 C22 . . . . -3.1(4) ?
C1 C18 C23 C22 . . . . 172.6(3) ?
C19 C18 C23 O1 . . . . 178.1(2) ?
C1 C18 C23 O1 . . . . -6.2(4) ?
C23 C22 C24 C27 . . . . -34.8(3) ?
C21 C22 C24 C27 . . . . 148.9(3) ?
C23 C22 C24 C26 . . . . -159.2(3) ?
C21 C22 C24 C26 . . . . 24.6(4) ?
C23 C22 C24 C25 . . . . 81.0(3) ?
C21 C22 C24 C25 . . . . -95.3(3) ?
C22 C24 C27 C32 . . . . -148.7(3) ?
C26 C24 C27 C32 . . . . -24.2(4) ?
C25 C24 C27 C32 . . . . 94.8(3) ?
C22 C24 C27 C28 . . . . 35.2(3) ?
C26 C24 C27 C28 . . . . 159.7(3) ?
C25 C24 C27 C28 . . . . -81.4(3) ?
C23 O1 C28 C27 . . . . -24.8(3) ?
C23 O1 C28 C29 . . . . 155.7(2) ?
C32 C27 C28 O1 . . . . 176.3(2) ?
C24 C27 C28 O1 . . . . -7.4(4) ?
C32 C27 C28 C29 . . . . -4.1(4) ?
C24 C27 C28 C29 . . . . 172.1(2) ?
O1 C28 C29 C30 . . . . -178.0(2) ?
C27 C28 C29 C30 . . . . 2.5(4) ?
O1 C28 C29 C33 . . . . 1.9(4) ?
C27 C28 C29 C33 . . . . -177.6(3) ?
C28 C29 C30 C31 . . . . 0.3(4) ?
C33 C29 C30 C31 . . . . -179.6(3) ?
C29 C30 C31 C32 . . . . -1.4(5) ?
C30 C31 C32 C27 . . . . -0.3(5) ?
C28 C27 C32 C31 . . . . 3.1(4) ?
C24 C27 C32 C31 . . . . -173.1(3) ?
C30 C29 C33 C38 . . . . 78.2(3) ?
C28 C29 C33 C38 . . . . -101.7(3) ?
C30 C29 C33 C34 . . . . -88.8(3) ?
C28 C29 C33 C34 . . . . 91.4(3) ?
C37 N4 C34 C33 . . . . -164.0(3) ?
Cr2 N4 C34 C33 . . . . 33.2(3) ?
C37 N4 C34 C35 . . . . 2.5(3) ?
Cr2 N4 C34 C35 . . . . -160.27(18) ?
C38 C33 C34 N4 . . . . 10.4(4) ?
C29 C33 C34 N4 . . . . 176.1(2) ?
C38 C33 C34 C35 . . . . -153.3(3) ?
C29 C33 C34 C35 . . . . 12.5(4) ?
N4 C34 C35 C36 . . . . -2.4(3) ?
C33 C34 C35 C36 . . . . 163.1(3) ?
C34 C35 C36 C37 . . . . 1.5(3) ?
C34 N4 C37 C36 . . . . -1.6(3) ?
Cr2 N4 C37 C36 . . . . 154.9(2) ?
C34 N4 C37 C42 . . . . 174.7(3) ?
Cr2 N4 C37 C42 . . . . -28.9(4) ?
C35 C36 C37 N4 . . . . 0.0(3) ?
C35 C36 C37 C42 . . . . -176.0(3) ?
C34 C33 C38 N3 . . . . -7.5(4) ?
C29 C33 C38 N3 . . . . -173.3(2) ?
C34 C33 C38 C39 . . . . 159.5(3) ?
C29 C33 C38 C39 . . . . -6.3(4) ?
C41 N3 C38 C33 . . . . 166.6(3) ?
Cr2 N3 C38 C33 . . . . -37.6(3) ?
C41 N3 C38 C39 . . . . -2.5(3) ?
Cr2 N3 C38 C39 . . . . 153.33(19) ?
C33 C38 C39 C40 . . . . -166.2(3) ?
N3 C38 C39 C40 . . . . 2.4(3) ?
C38 C39 C40 C41 . . . . -1.3(3) ?
C38 N3 C41 C40 . . . . 1.7(3) ?
Cr2 N3 C41 C40 . . . . -144.5(2) ?
C38 N3 C41 C46 . . . . -175.7(3) ?
Cr2 N3 C41 C46 . . . . 38.0(4) ?
C39 C40 C41 N3 . . . . -0.2(4) ?
C39 C40 C41 C46 . . . . 177.2(3) ?
N4 C37 C42 C44 . . . . 118.7(4) ?
C36 C37 C42 C44 . . . . -65.8(4) ?
N4 C37 C42 C45 . . . . -2.6(4) ?
C36 C37 C42 C45 . . . . 172.9(3) ?
N4 C37 C42 C43 . . . . -120.5(3) ?
C36 C37 C42 C43 . . . . 55.0(4) ?
N3 C41 C46 C48 . . . . 5.5(4) ?
C40 C41 C46 C48 . . . . -171.6(3) ?
N3 C41 C46 C49 . . . . -117.6(3) ?
C40 C41 C46 C49 . . . . 65.3(4) ?
N3 C41 C46 C47 . . . . 124.8(3) ?
C40 C41 C46 C47 . . . . -52.2(4) ?
C1S C2S O1S C3S . . . . 175.8(16) ?
C2S O1S C3S C4S . . . . 170.6(8) ?
C5S C6S O2S C7S . . . . 94.6(16) ?
C6S O2S C7S C8S . . . . -115.7(19) ?
C9S C10S O3S C11S . . . . -131(3) ?
C10S O3S C11S C12S . . . . 126(3) ?

_cod_database_fobs_code 2022337