#------------------------------------------------------------------------------
#$Date: 2016-11-16 04:08:58 +0200 (Wed, 16 Nov 2016) $
#$Revision: 188493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241948.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_2241948
loop_
_publ_author_name
'Tan, Sang Loon'
'Yeo, Chien Ing'
'Heard, Peter J.'
'Akien, Geoffrey R.'
'Halcovitch, Nathan R.'
'Tiekink, Edward R. T.'
_publ_section_title
;
[N,N-Bis(2-hydroxyethyl)dithiocarbamato-\k^2^S,S']bis(triphenylphosphane-\kP)copper(I)
chloroform monosolvate: crystal structure, Hirshfeld surface analysis and
solution NMR measurements
;
_journal_coeditor_code HB7632
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1799
_journal_page_last 1805
_journal_paper_doi 10.1107/S2056989016017837
_journal_volume 72
_journal_year 2016
_chemical_formula_iupac '[Cu (C5 H5 N O2 S2) (C18 H15 P)2], C H Cl3'
_chemical_formula_moiety 'C41 H40 Cu N O2 P2 S2, C H Cl3'
_chemical_formula_sum 'C42 H41 Cl3 Cu N O2 P2 S2'
_chemical_formula_weight 887.71
_chemical_name_systematic
'[N,N-Bis(2-hydroxyethyl)dithiocarbamato-\k^2^S,S']bis(triphenylphosphane-\kP)copper(I) chloroform monosolvate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 67.747(2)
_cell_angle_beta 87.126(2)
_cell_angle_gamma 72.826(2)
_cell_formula_units_Z 2
_cell_length_a 10.7271(2)
_cell_length_b 13.5412(2)
_cell_length_c 15.9361(3)
_cell_measurement_reflns_used 38605
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.05
_cell_measurement_theta_min 3.09
_cell_volume 2041.92(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), QMol (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100.0(10)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova, Dual Mo at zero, AtlasS2'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0285
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 78295
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.227
_diffrn_reflns_theta_min 2.345
_exptl_absorpt_coefficient_mu 0.949
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.92829
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.444
_exptl_crystal_description prism
_exptl_crystal_F_000 916
_exptl_crystal_size_max 0.440
_exptl_crystal_size_mid 0.240
_exptl_crystal_size_min 0.190
_refine_diff_density_max 1.965
_refine_diff_density_min -1.926
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.034
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 478
_refine_ls_number_reflns 11363
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.034
_refine_ls_R_factor_all 0.0504
_refine_ls_R_factor_gt 0.0445
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.7972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1127
_refine_ls_wR_factor_ref 0.1172
_reflns_number_gt 10195
_reflns_number_total 11363
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb7632sup1.cif
_cod_data_source_block I
_cod_database_code 2241948
_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 0.680
_shelx_estimated_absorpt_t_max 0.840
_shelx_hkl_file
;
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10 11 10 244.475 97.7133 1
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10 11 11 231.578 101.969 1
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10 11 12 724.324 217.165 3
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10 11 14 3443.98 426.079 3
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10 12 -7-152.076 131.982 12
10 12 -6-14.7429 125.001 12
10 12 -5 1663.58 256.305 12
10 12 -4 1664.31 297.927 1
10 12 -4 1315.61 238.918 12
10 12 -4 831.131 216.415 10
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10 12 -3 1608.85 250.265 12
10 12 -3 1619.76 281.467 1
10 12 -3 1651.74 286.789 10
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10 12 -2 3246.07 332.961 12
10 12 -2 3237.16 380.267 1
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10 12 -1 1262.06 256.682 10
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10 12 0 104.608 118.023 12
10 12 0-67.1006 121.927 1
10 12 0-135.676 121.478 10
-10 -12 0 11.0677 145.658 8
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10 12 1 2016.85 256.599 12
10 12 1 2302.74 313.575 1
10 12 1 1884.12 209.657 6
10 12 1 1940.29 297.559 10
-10 -12 -1 2038.84 323.836 8
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10 12 2 5066.12 407.039 12
10 12 2 4931.64 343.992 6
10 12 2 4874.73 446.357 10
-10 -12 -2 4892.87 485.982 8
-10 -12 -2 4829.12 434.437 15
10 12 2 4962.87 444.212 1
10 12 3 23242.4 912.049 12
10 12 3 23870.7 829.190 6
10 12 3 24758.1 1029.86 10
-10 -12 -3 25938.8 1133.48 8
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10 12 3 23584.2 987.701 1
10 12 4 735.766 172.973 12
10 12 4 489.067 181.915 1
10 12 4 397.675 117.794 6
10 12 4 681.309 196.755 10
-10 -12 -4 668.816 202.977 8
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10 12 5 1121.83 201.264 12
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10 12 5 1257.00 228.393 10
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10 12 6 1566.51 240.813 12
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10 12 6 2290.46 308.614 10
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10 12 7 3277.65 338.238 12
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10 12 7 3795.29 356.958 1
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10 12 8 1793.33 254.835 12
10 12 8 1984.88 287.055 10
-10 -12 -8 1179.04 250.911 8
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10 12 8 1388.97 220.739 1
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10 12 9 1343.32 281.418 3
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10 12 9 1573.19 230.540 1
-10 -12 -10 12840.6 744.921 7
10 12 10 14074.2 841.168 3
10 12 10 13123.8 638.696 1
-10 -12 -10 13349.8 593.078 9
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10 12 11 58.6954 151.894 3
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-10 -12 -11 327.269 138.482 4
10 12 11 375.165 125.493 1
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10 12 12 6298.37 576.447 3
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-10 -12 -13 2189.71 321.287 7
10 12 13 1922.70 335.461 3
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-10 -12 -14 705.706 208.842 7
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-10 -12 -16-37.2161 127.923 9
-10 -12 -16 115.916 143.402 4
-10 -12 -17 75.9280 159.138 9
10 13 -6 270.252 149.222 12
10 13 -5-120.559 130.244 12
10 13 -4 394.611 159.215 12
10 13 -3 3472.76 375.645 12
10 13 -3 4082.36 446.533 10
10 13 -2 174.418 125.617 12
10 13 -2 317.771 152.126 1
10 13 -2-111.854 151.764 10
-10 -13 2 156.418 110.731 15
-10 -13 2 273.311 166.305 8
10 13 -1 3492.65 367.959 12
10 13 -1 3212.76 386.174 1
10 13 -1 2641.02 355.688 10
-10 -13 1 3792.54 369.064 15
-10 -13 1 4223.81 489.878 8
10 13 0 1202.93 237.274 12
10 13 0 1259.51 246.973 1
10 13 0 1662.19 294.418 10
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13 11 9-19.5481 122.329 10
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13 11 10 1355.02 258.179 10
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13 11 11 390.897 156.919 10
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-13 -11 -12 715.120 258.469 4
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13 12 4 1023.32 222.249 6
13 12 4 1062.25 247.064 11
13 12 5 4223.21 411.403 6
13 12 5 4472.10 453.511 11
13 12 5 4922.10 472.301 1
13 12 6 310.069 166.781 6
13 12 6 197.938 145.007 11
13 12 6 120.038 144.427 1
13 12 7 1725.85 286.523 6
13 12 7 1649.38 271.875 1
-13 -12 -8 1206.17 248.906 7
13 12 8 1719.37 277.649 1
-13 -12 -9 1626.82 293.852 7
13 12 9 1556.82 252.235 1
-13 -13 0 1823.88 321.859 15
13 13 7 9976.69 672.440 1
13 13 8 142.172 117.155 1
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-14 1 1 4050.85 422.342 9
-14 1 0 985.188 231.923 9
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14 1 -4 5919.78 541.949 10
14 1 -3 4488.32 460.569 10
14 1 -2 67.2883 120.542 10
14 1 -1 3938.02 410.525 10
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-14 -2 -2 1613.95 291.344 2
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-14 -2 -3 1880.89 311.103 2
-14 -2 -3 2015.15 289.652 9
-14 -2 -4 1596.71 281.167 2
-14 -2 -4 2845.22 341.467 9
-14 -2 -5 4290.64 451.381 2
-14 -2 -6 96.1886 147.281 2
-14 -2 -6 543.631 194.759 9
14 3 -3 2723.58 362.944 10
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14 3 -1 1357.83 265.898 10
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-14 -3 -6 5320.06 496.139 2
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-14 -3 -7 1272.68 239.780 9
14 4 -3 1459.21 279.751 10
14 4 -2 9105.99 708.481 6
14 4 -2 8226.79 624.112 10
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14 4 0 1626.42 285.033 10
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14 4 1 5193.48 542.854 11
14 4 1 5678.40 491.861 10
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14 4 2 9475.43 730.370 11
14 4 2 8997.28 601.369 10
-14 -4 -3-87.9096 151.035 2
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14 4 3 234.970 154.458 10
-14 -4 -4 9329.40 669.524 2
14 4 4 7912.54 672.212 11
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-14 -4 -7 728.592 213.839 2
-14 -4 -7 425.618 177.591 9
14 5 -4 685.424 218.457 6
14 5 -3 2676.20 389.311 6
14 5 -2 1445.16 286.086 6
14 5 -2 1124.56 251.459 10
14 5 -1 890.644 247.999 6
14 5 -1 720.041 214.371 10
14 5 0 4620.35 497.700 6
14 5 0 4234.34 499.036 11
14 5 0 4717.73 462.563 10
14 5 1 125.647 201.317 6
14 5 1 288.744 146.188 11
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14 5 1 83.0856 121.765 10
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14 5 2-163.798 161.872 10
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14 5 3 12583.6 837.310 11
14 5 3 12888.2 728.923 10
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14 5 4-40.4632 126.539 11
14 5 4 393.176 135.335 10
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14 5 5 5625.24 554.203 11
-14 -5 -6 809.549 233.097 2
-14 -5 -7 1062.62 236.443 2
14 5 7 1197.68 273.514 11
-14 -5 -8 1050.95 238.775 2
-14 -5 -8 885.098 210.720 9
14 6 -5 657.559 194.982 6
14 6 -4 194.674 259.871 6
14 6 -3 58.2697 126.081 6
14 6 -2 3563.37 436.551 6
14 6 -1-186.062 161.823 6
14 6 -1 87.4980 130.859 10
14 6 0 464.039 195.741 6
14 6 0 251.732 147.409 11
14 6 0 514.760 179.335 10
14 6 1 288.258 168.678 6
14 6 1 174.935 152.873 11
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14 6 1 246.605 159.223 10
14 6 2 306.925 184.398 6
14 6 2 498.106 194.196 11
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14 6 2 575.919 179.634 10
14 6 3 2054.32 349.341 6
14 6 3 2569.24 375.333 11
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14 6 3 2572.38 330.944 10
14 6 4 2267.76 354.567 11
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14 6 4 1691.08 277.360 10
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14 6 5 1261.10 286.345 11
14 6 5 706.007 194.383 10
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14 6 6 172.470 155.551 11
-14 -6 -7 290.734 140.436 2
14 6 7 231.502 193.699 11
-14 -6 -8 13264.7 760.873 2
14 6 8 14370.2 864.981 11
14 6 9 392.098 172.436 11
14 6 9 926.564 220.851 3
14 7 -5 5956.93 552.834 6
14 7 -4 4944.19 504.717 6
-14 -7 4 4851.13 498.616 8
14 7 -3 4495.49 480.016 6
-14 -7 3 4010.45 460.523 8
14 7 -2 5738.78 538.154 6
14 7 -1 1632.19 293.803 6
14 7 0 519.261 198.292 6
14 7 0 433.935 193.436 11
14 7 0 830.563 231.035 10
14 7 1 300.968 160.599 6
14 7 1 200.422 159.665 11
14 7 1 48.7933 160.414 10
14 7 2 526.321 211.844 6
14 7 2 331.077 184.014 11
-14 -7 -2 512.428 189.898 2
14 7 2 157.799 119.385 10
14 7 3 179.125 160.771 6
14 7 3-95.9011 134.488 11
-14 -7 -3-5.07045 126.369 2
14 7 3 16.1700 121.964 10
14 7 4 1531.38 297.282 6
14 7 4 1111.94 263.806 11
-14 -7 -4 1141.17 252.273 2
14 7 4 1214.66 250.139 10
14 7 5 44.5605 138.062 11
14 7 5 267.700 136.191 10
14 7 6 549.494 218.531 11
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14 7 6 188.236 150.648 10
-14 -7 -7 6439.77 532.663 2
14 7 7 6146.64 566.157 11
-14 -7 -8 6.73411 147.357 2
14 7 8-75.1064 144.489 11
14 7 9 3291.13 413.361 11
14 7 9 3345.38 412.561 3
14 8 -4 13098.7 810.546 6
14 8 -3 4492.53 475.243 6
14 8 -2 3370.88 415.328 6
14 8 -1 4645.33 485.045 6
14 8 0 973.341 240.102 6
14 8 0 966.199 263.993 11
14 8 1 391.438 166.438 6
14 8 1 18.7165 166.800 11
14 8 1 459.315 179.225 10
14 8 2 656.104 214.958 6
14 8 2 798.752 231.297 11
14 8 2 371.985 144.417 10
14 8 3 1526.34 308.930 6
14 8 3 1581.55 308.224 11
-14 -8 -3 1297.01 267.980 2
14 8 3 1462.45 267.808 10
14 8 4 745.910 218.325 6
14 8 4 749.136 212.666 11
-14 -8 -4 677.855 211.668 2
14 8 4 468.592 166.980 10
14 8 5 1343.45 274.465 6
14 8 5 1277.70 260.411 11
-14 -8 -5 809.148 230.575 2
14 8 5 1094.90 231.817 10
-14 -8 -6 1573.45 286.873 2
14 8 6 1529.26 266.481 10
14 8 7-140.743 136.319 11
14 8 7 116.227 133.475 10
-14 -8 -8 6437.17 540.781 2
14 8 8 6778.49 581.385 11
14 9 -2 1665.79 293.086 6
14 9 -1-242.431 175.320 6
14 9 0-52.2457 132.279 6
14 9 1 493.187 200.749 6
14 9 1 893.062 221.928 11
14 9 2-228.673 165.809 6
14 9 2 359.332 172.914 11
14 9 3 37.2603 119.978 6
14 9 3-8.90599 127.295 11
14 9 3 115.990 131.081 10
14 9 4 244.848 145.510 6
14 9 4 416.407 193.379 11
-14 -9 -4 443.367 177.682 2
14 9 4 480.516 186.564 10
14 9 5 2760.45 381.246 6
14 9 5 3031.57 401.753 11
-14 -9 -5 2606.74 363.529 2
14 9 5 2878.46 362.531 10
14 9 6-20.3325 115.286 6
14 9 6 360.179 185.749 11
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14 9 6 117.576 113.619 10
-14 -9 -7 7439.14 587.983 2
14 9 7 7915.31 624.222 11
14 9 7 8541.51 600.002 10
14 9 8 3175.36 401.324 11
-14 -9 -8 3385.75 394.340 2
14 9 8 3949.85 400.531 10
-14 -9 -9 111.410 145.765 2
14 10 0 88.1425 140.461 6
14 10 1-115.269 173.552 6
14 10 1 106.907 170.549 11
14 10 2 19.0520 124.655 6
14 10 2 467.440 194.435 11
14 10 3 235.287 164.770 6
14 10 3 757.488 233.035 11
14 10 4 3309.73 403.044 6
14 10 4 3031.67 406.120 11
14 10 5 183.174 147.431 6
14 10 5 163.799 133.907 11
14 10 6 14091.5 853.165 6
14 10 6 12659.2 786.643 11
-14 -10 -6 13040.2 800.207 2
14 10 7 265.919 179.062 11
-14 -10 -7 355.318 173.359 2
14 10 7 524.723 204.850 10
-14 -10 -8 11053.6 719.515 2
14 10 8 12471.6 738.386 10
14 11 2 733.849 213.890 11
14 11 3 1870.16 312.391 6
14 11 3 1369.50 277.383 11
14 11 4 826.781 233.168 6
14 11 4 675.686 200.214 11
14 11 5 10177.7 693.674 6
14 11 5 10280.5 708.505 11
14 11 6 1128.11 263.790 6
14 11 6 1432.98 279.076 11
0 0 0 0.00 0.00 0
TITL ET112 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 10.727060 13.541226 15.936095 67.7470 87.1255 72.8260
ZERR 1.00 0.000214 0.000246 0.000275 0.0017 0.0015 0.0017
LATT 1
SFAC C H N O P S Cl Cu
UNIT 86.00 90.00 2.00 2.00 4.00 4.00 4.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 51095
_shelx_res_file
;
shelx.res created by SHELXL-2014/7
TITL Cu
CELL 0.71073 10.7271 13.5412 15.9361 67.747 87.126 72.826
ZERR 2.00 0.0002 0.0002 0.0003 0.002 0.002 0.002
LATT 1
SFAC C H CL CU N O P S
UNIT 84 82 6 2 2 4 4 4
MERG 2
OMIT 3 2 6
OMIT 1 -1 5
OMIT 6 6 6
OMIT 1 -4 2
FMAP 2
PLAN -1
SIZE 0.190 0.240 0.440
ACTA
BOND $H
CONF
L.S. 24
TEMP -173.00
WGHT 0.054200 3.797200
FVAR 3.33801
CU 4 0.361918 0.771210 0.710764 11.00000 0.01265 0.01232 =
0.01406 -0.00664 0.00184 -0.00179
S1 8 0.199894 0.725010 0.813181 11.00000 0.02000 0.01241 =
0.01690 -0.00421 0.00520 -0.00543
S2 8 0.182272 0.942665 0.668866 11.00000 0.01527 0.01175 =
0.01237 -0.00311 0.00266 -0.00113
P1 7 0.516984 0.805680 0.777045 11.00000 0.01357 0.01235 =
0.01227 -0.00431 0.00066 -0.00270
P2 7 0.406673 0.662656 0.629883 11.00000 0.01165 0.01173 =
0.01496 -0.00678 0.00111 -0.00122
O1 6 -0.065721 1.094921 0.868190 11.00000 0.04111 0.04500 =
0.03032 -0.02517 -0.00001 0.00168
AFIX 3
H1O 2 -0.022138 1.124800 0.889876 11.00000 -1.50000
AFIX 0
O2 6 -0.055160 0.890506 0.994462 11.00000 0.04321 0.04208 =
0.02996 -0.02157 0.00656 -0.00520
AFIX 3
H2O 2 -0.031701 0.947254 0.964584 11.00000 -1.50000
AFIX 0
PART 0
N1 5 0.004490 0.909239 0.793373 11.00000 0.01311 0.02273 =
0.01586 -0.00780 0.00331 -0.00247
C1 1 0.116755 0.864344 0.761525 11.00000 0.01339 0.01632 =
0.01247 -0.00648 0.00146 -0.00431
C2 1 -0.066201 1.028620 0.748595 11.00000 0.01612 0.02546 =
0.01977 -0.01069 -0.00109 0.00425
AFIX 23
H2A 2 -0.160028 1.040400 0.759965 11.00000 -1.20000
H2B 2 -0.058810 1.051657 0.682174 11.00000 -1.20000
AFIX 0
C3 1 -0.015396 1.101842 0.781205 11.00000 0.03003 0.02179 =
0.02568 -0.01363 -0.00412 0.00598
AFIX 23
H3A 2 0.081421 1.076115 0.787041 11.00000 -1.20000
H3B 2 -0.044440 1.180214 0.737000 11.00000 -1.20000
AFIX 0
C4 1 -0.053806 0.835551 0.867279 11.00000 0.01709 0.03633 =
0.01993 -0.00969 0.00762 -0.01047
AFIX 23
H4A 2 -0.041495 0.765455 0.857408 11.00000 -1.20000
H4B 2 -0.149087 0.872538 0.863470 11.00000 -1.20000
AFIX 0
C5 1 0.001754 0.806065 0.961994 11.00000 0.02439 0.03655 =
0.01819 -0.00904 0.00462 -0.00616
AFIX 23
H5A 2 -0.013626 0.735564 1.003519 11.00000 -1.20000
H5B 2 0.097415 0.793739 0.961295 11.00000 -1.20000
AFIX 0
C11 1 0.452155 0.904553 0.832389 11.00000 0.01661 0.01610 =
0.01355 -0.00690 -0.00024 -0.00274
C12 1 0.358721 0.880679 0.895298 11.00000 0.01884 0.02193 =
0.02000 -0.01033 0.00389 -0.00755
AFIX 43
H12 2 0.331553 0.816366 0.906433 11.00000 -1.20000
AFIX 0
C13 1 0.305439 0.950583 0.941593 11.00000 0.02195 0.02693 =
0.01935 -0.01188 0.00441 -0.00547
AFIX 43
H13 2 0.242093 0.933835 0.984210 11.00000 -1.20000
AFIX 0
C14 1 0.344621 1.044956 0.925687 11.00000 0.03003 0.02335 =
0.01938 -0.01260 0.00272 -0.00395
AFIX 43
H14 2 0.308022 1.092823 0.957181 11.00000 -1.20000
AFIX 0
C15 1 0.437356 1.068741 0.863629 11.00000 0.04000 0.02095 =
0.02334 -0.01173 0.00682 -0.01295
AFIX 43
H15 2 0.464462 1.133027 0.852751 11.00000 -1.20000
AFIX 0
C16 1 0.491151 0.998873 0.817035 11.00000 0.02838 0.01944 =
0.01902 -0.00895 0.00553 -0.00939
AFIX 43
H16 2 0.554696 1.015788 0.774633 11.00000 -1.20000
AFIX 0
C21 1 0.631245 0.863834 0.699496 11.00000 0.01784 0.01273 =
0.01203 -0.00500 0.00043 -0.00487
C22 1 0.581587 0.960973 0.621846 11.00000 0.02297 0.01344 =
0.01525 -0.00457 0.00120 -0.00084
AFIX 43
H22 2 0.490050 0.997295 0.612001 11.00000 -1.20000
AFIX 0
C23 1 0.665280 1.004358 0.559323 11.00000 0.03348 0.01351 =
0.01527 -0.00253 0.00396 -0.00543
AFIX 43
H23 2 0.630805 1.070641 0.507196 11.00000 -1.20000
AFIX 0
C24 1 0.799714 0.951333 0.572461 11.00000 0.03110 0.02005 =
0.01691 -0.00831 0.00838 -0.01325
AFIX 43
H24 2 0.856787 0.981774 0.529768 11.00000 -1.20000
AFIX 0
C25 1 0.849721 0.854032 0.648065 11.00000 0.01911 0.02452 =
0.01712 -0.00852 0.00291 -0.00873
AFIX 43
H25 2 0.941135 0.817079 0.656848 11.00000 -1.20000
AFIX 0
C26 1 0.766034 0.810419 0.711150 11.00000 0.01674 0.01872 =
0.01373 -0.00467 0.00016 -0.00503
AFIX 43
H26 2 0.800912 0.743566 0.762737 11.00000 -1.20000
AFIX 0
C31 1 0.627455 0.688489 0.867494 11.00000 0.01526 0.01592 =
0.01317 -0.00057 0.00029 -0.00516
C32 1 0.688382 0.702750 0.935386 11.00000 0.02410 0.02265 =
0.01534 -0.00347 -0.00090 -0.00674
AFIX 43
H32 2 0.666580 0.774281 0.938934 11.00000 -1.20000
AFIX 0
C33 1 0.781070 0.612607 0.998038 11.00000 0.02742 0.03106 =
0.01639 -0.00089 -0.00478 -0.01055
AFIX 43
H33 2 0.822039 0.622765 1.044375 11.00000 -1.20000
AFIX 0
C34 1 0.813795 0.508427 0.993180 11.00000 0.02679 0.02406 =
0.02473 0.00734 -0.00627 -0.00759
AFIX 43
H34 2 0.878069 0.447376 1.035587 11.00000 -1.20000
AFIX 0
C35 1 0.753065 0.492906 0.926621 11.00000 0.03729 0.01511 =
0.04095 -0.00123 -0.01302 -0.00228
AFIX 43
H35 2 0.775201 0.421094 0.923581 11.00000 -1.20000
AFIX 0
C36 1 0.659322 0.582666 0.863957 11.00000 0.02916 0.01640 =
0.02993 -0.00384 -0.00870 -0.00499
AFIX 43
H36 2 0.617033 0.571648 0.818699 11.00000 -1.20000
AFIX 0
C41 1 0.488543 0.516231 0.699955 11.00000 0.01456 0.01366 =
0.01826 -0.00715 -0.00182 -0.00197
C42 1 0.595219 0.450349 0.672221 11.00000 0.01994 0.01904 =
0.02318 -0.00845 -0.00003 0.00063
AFIX 43
H42 2 0.625453 0.480451 0.613634 11.00000 -1.20000
AFIX 0
C43 1 0.657726 0.340561 0.730006 11.00000 0.02131 0.01860 =
0.03385 -0.00929 -0.00252 0.00494
AFIX 43
H43 2 0.730017 0.296139 0.710456 11.00000 -1.20000
AFIX 0
C44 1 0.615121 0.296077 0.815467 11.00000 0.02587 0.01577 =
0.03225 -0.00266 -0.00851 -0.00183
AFIX 43
H44 2 0.659262 0.221868 0.855246 11.00000 -1.20000
AFIX 0
C45 1 0.507935 0.359995 0.842914 11.00000 0.03080 0.01880 =
0.02626 -0.00174 0.00088 -0.00787
AFIX 43
H45 2 0.477333 0.328849 0.901184 11.00000 -1.20000
AFIX 0
C46 1 0.444616 0.469454 0.785919 11.00000 0.02184 0.01698 =
0.02487 -0.00620 0.00408 -0.00419
AFIX 43
H46 2 0.371122 0.512708 0.805466 11.00000 -1.20000
AFIX 0
C51 1 0.268853 0.655081 0.572204 11.00000 0.01264 0.01463 =
0.01252 -0.00491 0.00315 -0.00393
C52 1 0.270928 0.559619 0.556914 11.00000 0.01555 0.01541 =
0.01976 -0.00834 0.00128 -0.00231
AFIX 43
H52 2 0.342710 0.493655 0.581225 11.00000 -1.20000
AFIX 0
C53 1 0.168364 0.560833 0.506274 11.00000 0.01976 0.02011 =
0.02273 -0.01160 0.00305 -0.00715
AFIX 43
H53 2 0.170224 0.495770 0.495967 11.00000 -1.20000
AFIX 0
C54 1 0.062952 0.657173 0.470642 11.00000 0.01564 0.02600 =
0.02139 -0.00963 0.00017 -0.00677
AFIX 43
H54 2 -0.006688 0.658094 0.435526 11.00000 -1.20000
AFIX 0
C55 1 0.059498 0.752319 0.486449 11.00000 0.01378 0.01770 =
0.02186 -0.00540 -0.00017 -0.00131
AFIX 43
H55 2 -0.012498 0.818125 0.462213 11.00000 -1.20000
AFIX 0
C56 1 0.161931 0.750723 0.537911 11.00000 0.01428 0.01369 =
0.01859 -0.00638 0.00346 -0.00301
AFIX 43
H56 2 0.158816 0.815132 0.549649 11.00000 -1.20000
AFIX 0
C61 1 0.514826 0.696688 0.537920 11.00000 0.01313 0.01170 =
0.02092 -0.00867 0.00427 -0.00184
C62 1 0.488439 0.706612 0.449926 11.00000 0.01742 0.01521 =
0.01946 -0.00605 0.00367 -0.00384
AFIX 43
H62 2 0.413627 0.690020 0.436307 11.00000 -1.20000
AFIX 0
C63 1 0.571100 0.740775 0.381495 11.00000 0.02447 0.01784 =
0.02046 -0.00435 0.00658 -0.00444
AFIX 43
H63 2 0.552557 0.746825 0.321769 11.00000 -1.20000
AFIX 0
C64 1 0.680108 0.765873 0.400502 11.00000 0.02393 0.02170 =
0.03735 -0.01421 0.01649 -0.00978
AFIX 43
H64 2 0.735633 0.790120 0.353796 11.00000 -1.20000
AFIX 0
C65 1 0.707596 0.755318 0.488342 11.00000 0.01982 0.03492 =
0.04837 -0.02841 0.01471 -0.01458
AFIX 43
H65 2 0.782721 0.771619 0.501810 11.00000 -1.20000
AFIX 0
C66 1 0.625769 0.721053 0.556540 11.00000 0.01766 0.03086 =
0.03322 -0.02313 0.00754 -0.00879
AFIX 43
H66 2 0.645371 0.714115 0.616363 11.00000 -1.20000
AFIX 0
C6 1 0.055161 0.450877 0.726238 11.00000 0.03511 0.03800 =
0.03562 -0.01427 -0.00312 -0.01352
AFIX 13
H6 2 0.090132 0.468154 0.664641 11.00000 -1.20000
AFIX 0
CL1 3 0.146491 0.315070 0.794742 11.00000 0.07388 0.03759 =
0.06885 -0.02968 -0.01592 -0.00426
CL2 3 -0.108223 0.461421 0.713099 11.00000 0.03204 0.11697 =
0.10889 -0.08468 -0.00414 -0.01677
CL3 3 0.074657 0.550461 0.767187 11.00000 0.03397 0.02583 =
0.03231 -0.00674 -0.00409 -0.00945
HKLF 4
REM Cu
REM R1 = 0.0445 for 10195 Fo > 4sig(Fo) and 0.0504 for all 11363 data
REM 478 parameters refined using 0 restraints
END
WGHT 0.0545 3.7518
REM Highest difference peak 1.965, deepest hole -1.926, 1-sigma level 0.091
Q1 1 0.1566 0.3559 0.7465 11.00000 0.05 1.97
;
_shelx_res_checksum 95658
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu 0.36192(2) 0.77121(2) 0.71076(2) 0.01300(7) Uani d 1
S S1 0.19989(5) 0.72501(4) 0.81318(3) 0.01687(10) Uani d 1
S S2 0.18227(5) 0.94266(4) 0.66887(3) 0.01434(10) Uani d 1
P P1 0.51698(5) 0.80568(4) 0.77705(3) 0.01311(10) Uani d 1
P P2 0.40667(5) 0.66266(4) 0.62988(3) 0.01279(10) Uani d 1
O O1 -0.0657(2) 1.09492(18) 0.86819(14) 0.0388(5) Uani d 1
H H1O -0.0221 1.1248 0.8899 0.058 Uiso d 1
O O2 -0.0552(2) 0.89051(18) 0.99446(14) 0.0379(5) Uani d 1
H H2O -0.0317 0.9473 0.9646 0.057 Uiso d 1
N N1 0.00449(17) 0.90924(16) 0.79337(12) 0.0179(3) Uani d 1
C C1 0.11675(19) 0.86434(16) 0.76152(13) 0.0138(3) Uani d 1
C C2 -0.0662(2) 1.02862(19) 0.74859(15) 0.0222(4) Uani d 1
H H2A -0.1600 1.0404 0.7600 0.027 Uiso calc 1
H H2B -0.0588 1.0517 0.6822 0.027 Uiso calc 1
C C3 -0.0154(3) 1.1018(2) 0.78121(17) 0.0274(5) Uani d 1
H H3A 0.0814 1.0761 0.7870 0.033 Uiso calc 1
H H3B -0.0444 1.1802 0.7370 0.033 Uiso calc 1
C C4 -0.0538(2) 0.8356(2) 0.86728(15) 0.0244(5) Uani d 1
H H4A -0.0415 0.7655 0.8574 0.029 Uiso calc 1
H H4B -0.1491 0.8725 0.8635 0.029 Uiso calc 1
C C5 0.0018(2) 0.8061(2) 0.96199(16) 0.0276(5) Uani d 1
H H5A -0.0136 0.7356 1.0035 0.033 Uiso calc 1
H H5B 0.0974 0.7937 0.9613 0.033 Uiso calc 1
C C11 0.4522(2) 0.90455(17) 0.83239(13) 0.0155(4) Uani d 1
C C12 0.3587(2) 0.88068(19) 0.89530(15) 0.0193(4) Uani d 1
H H12 0.3316 0.8164 0.9064 0.023 Uiso calc 1
C C13 0.3054(2) 0.9506(2) 0.94159(15) 0.0223(4) Uani d 1
H H13 0.2421 0.9338 0.9842 0.027 Uiso calc 1
C C14 0.3446(2) 1.0450(2) 0.92569(16) 0.0239(4) Uani d 1
H H14 0.3080 1.0928 0.9572 0.029 Uiso calc 1
C C15 0.4374(3) 1.0687(2) 0.86363(16) 0.0264(5) Uani d 1
H H15 0.4645 1.1330 0.8528 0.032 Uiso calc 1
C C16 0.4912(2) 0.99887(18) 0.81703(15) 0.0214(4) Uani d 1
H H16 0.5547 1.0158 0.7746 0.026 Uiso calc 1
C C21 0.6312(2) 0.86383(16) 0.69950(13) 0.0140(3) Uani d 1
C C22 0.5816(2) 0.96097(17) 0.62185(14) 0.0186(4) Uani d 1
H H22 0.4900 0.9973 0.6120 0.022 Uiso calc 1
C C23 0.6653(2) 1.00436(18) 0.55932(15) 0.0221(4) Uani d 1
H H23 0.6308 1.0706 0.5072 0.027 Uiso calc 1
C C24 0.7997(2) 0.95133(19) 0.57246(15) 0.0212(4) Uani d 1
H H24 0.8568 0.9818 0.5298 0.025 Uiso calc 1
C C25 0.8497(2) 0.85403(19) 0.64806(14) 0.0196(4) Uani d 1
H H25 0.9411 0.8171 0.6568 0.024 Uiso calc 1
C C26 0.7660(2) 0.81042(18) 0.71115(14) 0.0169(4) Uani d 1
H H26 0.8009 0.7436 0.7627 0.020 Uiso calc 1
C C31 0.6275(2) 0.68849(17) 0.86749(13) 0.0162(4) Uani d 1
C C32 0.6884(2) 0.70275(19) 0.93539(15) 0.0218(4) Uani d 1
H H32 0.6666 0.7743 0.9389 0.026 Uiso calc 1
C C33 0.7811(2) 0.6126(2) 0.99804(16) 0.0268(5) Uani d 1
H H33 0.8220 0.6228 1.0444 0.032 Uiso calc 1
C C34 0.8138(3) 0.5084(2) 0.99318(17) 0.0300(5) Uani d 1
H H34 0.8781 0.4474 1.0356 0.036 Uiso calc 1
C C35 0.7531(3) 0.4929(2) 0.9266(2) 0.0347(6) Uani d 1
H H35 0.7752 0.4211 0.9236 0.042 Uiso calc 1
C C36 0.6593(2) 0.58267(19) 0.86396(18) 0.0267(5) Uani d 1
H H36 0.6170 0.5716 0.8187 0.032 Uiso calc 1
C C41 0.48854(19) 0.51623(16) 0.69995(14) 0.0156(4) Uani d 1
C C42 0.5952(2) 0.45035(19) 0.67222(16) 0.0220(4) Uani d 1
H H42 0.6255 0.4805 0.6136 0.026 Uiso calc 1
C C43 0.6577(2) 0.3406(2) 0.73001(18) 0.0272(5) Uani d 1
H H43 0.7300 0.2961 0.7105 0.033 Uiso calc 1
C C44 0.6151(2) 0.29608(19) 0.81547(18) 0.0273(5) Uani d 1
H H44 0.6593 0.2219 0.8552 0.033 Uiso calc 1
C C45 0.5079(3) 0.3600(2) 0.84291(17) 0.0273(5) Uani d 1
H H45 0.4773 0.3288 0.9012 0.033 Uiso calc 1
C C46 0.4446(2) 0.46945(18) 0.78592(16) 0.0223(4) Uani d 1
H H46 0.3711 0.5127 0.8055 0.027 Uiso calc 1
C C51 0.26885(19) 0.65508(16) 0.57220(13) 0.0135(3) Uani d 1
C C52 0.2709(2) 0.55962(17) 0.55691(14) 0.0169(4) Uani d 1
H H52 0.3427 0.4937 0.5812 0.020 Uiso calc 1
C C53 0.1684(2) 0.56083(18) 0.50627(15) 0.0196(4) Uani d 1
H H53 0.1702 0.4958 0.4960 0.024 Uiso calc 1
C C54 0.0630(2) 0.65717(19) 0.47064(15) 0.0207(4) Uani d 1
H H54 -0.0067 0.6581 0.4355 0.025 Uiso calc 1
C C55 0.0595(2) 0.75232(18) 0.48645(15) 0.0192(4) Uani d 1
H H55 -0.0125 0.8181 0.4622 0.023 Uiso calc 1
C C56 0.16193(19) 0.75072(17) 0.53791(14) 0.0158(4) Uani d 1
H H56 0.1588 0.8151 0.5496 0.019 Uiso calc 1
C C61 0.51483(19) 0.69669(16) 0.53792(14) 0.0150(4) Uani d 1
C C62 0.4884(2) 0.70661(17) 0.44993(14) 0.0179(4) Uani d 1
H H62 0.4136 0.6900 0.4363 0.021 Uiso calc 1
C C63 0.5711(2) 0.74078(18) 0.38150(16) 0.0225(4) Uani d 1
H H63 0.5526 0.7468 0.3218 0.027 Uiso calc 1
C C64 0.6801(2) 0.7659(2) 0.40050(18) 0.0266(5) Uani d 1
H H64 0.7356 0.7901 0.3538 0.032 Uiso calc 1
C C65 0.7076(2) 0.7553(2) 0.4883(2) 0.0295(5) Uani d 1
H H65 0.7827 0.7716 0.5018 0.035 Uiso calc 1
C C66 0.6258(2) 0.7211(2) 0.55654(17) 0.0237(5) Uani d 1
H H66 0.6454 0.7141 0.6164 0.028 Uiso calc 1
C C6 0.0552(3) 0.4509(2) 0.7262(2) 0.0354(6) Uani d 1
H H6 0.0901 0.4682 0.6646 0.042 Uiso calc 1
Cl Cl1 0.14649(11) 0.31507(7) 0.79474(7) 0.0593(3) Uani d 1
Cl Cl2 -0.10822(9) 0.46142(12) 0.71310(9) 0.0740(4) Uani d 1
Cl Cl3 0.07466(6) 0.55046(5) 0.76719(4) 0.03169(13) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.01265(12) 0.01232(11) 0.01406(12) -0.00179(8) 0.00184(8) -0.00664(9)
S1 0.0200(2) 0.0124(2) 0.0169(2) -0.00543(18) 0.00520(18) -0.00421(17)
S2 0.0153(2) 0.0118(2) 0.0124(2) -0.00113(16) 0.00266(16) -0.00311(16)
P1 0.0136(2) 0.0124(2) 0.0123(2) -0.00270(17) 0.00066(17) -0.00431(17)
P2 0.0117(2) 0.0117(2) 0.0150(2) -0.00122(17) 0.00111(17) -0.00678(18)
O1 0.0411(11) 0.0450(12) 0.0303(10) 0.0017(9) 0.0000(8) -0.0252(9)
O2 0.0432(11) 0.0421(11) 0.0300(10) -0.0052(9) 0.0066(8) -0.0216(9)
N1 0.0131(8) 0.0227(9) 0.0159(8) -0.0025(7) 0.0033(6) -0.0078(7)
C1 0.0134(8) 0.0163(9) 0.0125(8) -0.0043(7) 0.0015(7) -0.0065(7)
C2 0.0161(9) 0.0255(11) 0.0198(10) 0.0043(8) -0.0011(8) -0.0107(8)
C3 0.0300(12) 0.0218(11) 0.0257(11) 0.0060(9) -0.0041(9) -0.0136(9)
C4 0.0171(10) 0.0363(13) 0.0199(10) -0.0105(9) 0.0076(8) -0.0097(9)
C5 0.0244(11) 0.0366(13) 0.0182(10) -0.0062(10) 0.0046(8) -0.0090(9)
C11 0.0166(9) 0.0161(9) 0.0135(9) -0.0027(7) -0.0002(7) -0.0069(7)
C12 0.0188(10) 0.0219(10) 0.0200(10) -0.0076(8) 0.0039(8) -0.0103(8)
C13 0.0220(10) 0.0269(11) 0.0194(10) -0.0055(9) 0.0044(8) -0.0119(9)
C14 0.0300(12) 0.0234(11) 0.0194(10) -0.0039(9) 0.0027(9) -0.0126(9)
C15 0.0400(13) 0.0209(10) 0.0233(11) -0.0130(10) 0.0068(10) -0.0117(9)
C16 0.0284(11) 0.0194(10) 0.0190(10) -0.0094(8) 0.0055(8) -0.0090(8)
C21 0.0178(9) 0.0127(8) 0.0120(8) -0.0049(7) 0.0004(7) -0.0050(7)
C22 0.0230(10) 0.0134(9) 0.0152(9) -0.0008(7) 0.0012(8) -0.0046(7)
C23 0.0335(12) 0.0135(9) 0.0153(9) -0.0054(8) 0.0040(8) -0.0025(7)
C24 0.0311(11) 0.0200(10) 0.0169(10) -0.0132(9) 0.0084(8) -0.0083(8)
C25 0.0191(10) 0.0245(10) 0.0171(9) -0.0087(8) 0.0029(8) -0.0085(8)
C26 0.0167(9) 0.0187(9) 0.0137(9) -0.0050(7) 0.0002(7) -0.0047(7)
C31 0.0153(9) 0.0159(9) 0.0132(9) -0.0052(7) 0.0003(7) -0.0006(7)
C32 0.0241(11) 0.0226(10) 0.0153(9) -0.0067(8) -0.0009(8) -0.0035(8)
C33 0.0274(12) 0.0311(12) 0.0164(10) -0.0105(10) -0.0048(8) -0.0009(9)
C34 0.0268(12) 0.0241(11) 0.0247(12) -0.0076(9) -0.0063(9) 0.0073(9)
C35 0.0373(14) 0.0151(10) 0.0410(15) -0.0023(10) -0.0130(12) -0.0012(10)
C36 0.0292(12) 0.0164(10) 0.0299(12) -0.0050(9) -0.0087(9) -0.0038(9)
C41 0.0146(9) 0.0137(8) 0.0183(9) -0.0020(7) -0.0018(7) -0.0072(7)
C42 0.0199(10) 0.0190(10) 0.0232(11) 0.0006(8) 0.0000(8) -0.0085(8)
C43 0.0213(11) 0.0186(10) 0.0339(13) 0.0049(8) -0.0025(9) -0.0093(9)
C44 0.0259(11) 0.0158(10) 0.0322(12) -0.0018(8) -0.0085(9) -0.0027(9)
C45 0.0308(12) 0.0188(10) 0.0263(12) -0.0079(9) 0.0009(9) -0.0017(9)
C46 0.0218(10) 0.0170(10) 0.0249(11) -0.0042(8) 0.0041(8) -0.0062(8)
C51 0.0126(8) 0.0146(8) 0.0125(8) -0.0039(7) 0.0032(6) -0.0049(7)
C52 0.0156(9) 0.0154(9) 0.0198(9) -0.0023(7) 0.0013(7) -0.0083(7)
C53 0.0198(10) 0.0201(10) 0.0227(10) -0.0072(8) 0.0031(8) -0.0116(8)
C54 0.0156(9) 0.0260(11) 0.0214(10) -0.0068(8) 0.0002(8) -0.0096(8)
C55 0.0138(9) 0.0177(9) 0.0219(10) -0.0013(7) -0.0002(7) -0.0054(8)
C56 0.0143(9) 0.0137(9) 0.0186(9) -0.0030(7) 0.0035(7) -0.0064(7)
C61 0.0131(8) 0.0117(8) 0.0209(9) -0.0018(7) 0.0043(7) -0.0087(7)
C62 0.0174(9) 0.0152(9) 0.0195(10) -0.0038(7) 0.0037(7) -0.0060(7)
C63 0.0245(11) 0.0178(10) 0.0205(10) -0.0044(8) 0.0066(8) -0.0043(8)
C64 0.0239(11) 0.0217(11) 0.0373(13) -0.0098(9) 0.0165(10) -0.0142(10)
C65 0.0198(11) 0.0349(13) 0.0484(15) -0.0146(10) 0.0147(10) -0.0284(12)
C66 0.0177(10) 0.0309(12) 0.0332(12) -0.0088(9) 0.0075(9) -0.0231(10)
C6 0.0351(14) 0.0380(14) 0.0356(14) -0.0135(12) -0.0031(11) -0.0143(12)
Cl1 0.0739(6) 0.0376(4) 0.0688(6) -0.0043(4) -0.0159(5) -0.0297(4)
Cl2 0.0320(4) 0.1170(9) 0.1089(9) -0.0168(5) -0.0041(5) -0.0847(8)
Cl3 0.0340(3) 0.0258(3) 0.0323(3) -0.0095(2) -0.0041(2) -0.0067(2)
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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P2 Cu P1 123.65(2)
P2 Cu S1 109.81(2)
P1 Cu S1 110.96(2)
P2 Cu S2 123.17(2)
P1 Cu S2 103.74(2)
S1 Cu S2 75.264(18)
C1 S1 Cu 84.12(7)
C1 S2 Cu 82.75(7)
C31 P1 C21 101.95(9)
C31 P1 C11 101.78(9)
C21 P1 C11 104.44(9)
C31 P1 Cu 118.06(7)
C21 P1 Cu 114.57(7)
C11 P1 Cu 114.16(7)
C51 P2 C61 102.10(9)
C51 P2 C41 103.13(9)
C61 P2 C41 103.77(9)
C51 P2 Cu 117.50(6)
C61 P2 Cu 116.28(7)
C41 P2 Cu 112.27(7)
C3 O1 H1O 105.7
C5 O2 H2O 109.4
C1 N1 C2 120.12(18)
C1 N1 C4 119.48(18)
C2 N1 C4 120.09(18)
N1 C1 S1 120.50(15)
N1 C1 S2 122.12(15)
S1 C1 S2 117.38(11)
N1 C2 C3 113.01(18)
N1 C2 H2A 109.0
C3 C2 H2A 109.0
N1 C2 H2B 109.0
C3 C2 H2B 109.0
H2A C2 H2B 107.8
O1 C3 C2 108.3(2)
O1 C3 H3A 110.0
C2 C3 H3A 110.0
O1 C3 H3B 110.0
C2 C3 H3B 110.0
H3A C3 H3B 108.4
N1 C4 C5 114.9(2)
N1 C4 H4A 108.5
C5 C4 H4A 108.5
N1 C4 H4B 108.5
C5 C4 H4B 108.5
H4A C4 H4B 107.5
O2 C5 C4 111.6(2)
O2 C5 H5A 109.3
C4 C5 H5A 109.3
O2 C5 H5B 109.3
C4 C5 H5B 109.3
H5A C5 H5B 108.0
C16 C11 C12 119.11(19)
C16 C11 P1 124.41(16)
C12 C11 P1 116.47(16)
C13 C12 C11 120.4(2)
C13 C12 H12 119.8
C11 C12 H12 119.8
C14 C13 C12 120.2(2)
C14 C13 H13 119.9
C12 C13 H13 119.9
C15 C14 C13 119.6(2)
C15 C14 H14 120.2
C13 C14 H14 120.2
C14 C15 C16 120.4(2)
C14 C15 H15 119.8
C16 C15 H15 119.8
C11 C16 C15 120.3(2)
C11 C16 H16 119.9
C15 C16 H16 119.9
C26 C21 C22 118.63(19)
C26 C21 P1 122.28(15)
C22 C21 P1 118.91(16)
C23 C22 C21 120.4(2)
C23 C22 H22 119.8
C21 C22 H22 119.8
C22 C23 C24 120.4(2)
C22 C23 H23 119.8
C24 C23 H23 119.8
C25 C24 C23 119.7(2)
C25 C24 H24 120.1
C23 C24 H24 120.1
C24 C25 C26 120.0(2)
C24 C25 H25 120.0
C26 C25 H25 120.0
C25 C26 C21 120.80(19)
C25 C26 H26 119.6
C21 C26 H26 119.6
C32 C31 C36 119.2(2)
C32 C31 P1 122.25(16)
C36 C31 P1 118.39(16)
C33 C32 C31 120.2(2)
C33 C32 H32 119.9
C31 C32 H32 119.9
C34 C33 C32 120.3(2)
C34 C33 H33 119.9
C32 C33 H33 119.9
C33 C34 C35 120.0(2)
C33 C34 H34 120.0
C35 C34 H34 120.0
C34 C35 C36 120.0(2)
C34 C35 H35 120.0
C36 C35 H35 120.0
C31 C36 C35 120.2(2)
C31 C36 H36 119.9
C35 C36 H36 119.9
C42 C41 C46 118.73(19)
C42 C41 P2 122.71(17)
C46 C41 P2 118.53(16)
C41 C42 C43 120.4(2)
C41 C42 H42 119.8
C43 C42 H42 119.8
C44 C43 C42 120.3(2)
C44 C43 H43 119.8
C42 C43 H43 119.8
C43 C44 C45 119.7(2)
C43 C44 H44 120.1
C45 C44 H44 120.1
C44 C45 C46 120.5(2)
C44 C45 H45 119.7
C46 C45 H45 119.7
C45 C46 C41 120.3(2)
C45 C46 H46 119.8
C41 C46 H46 119.8
C56 C51 C52 119.51(18)
C56 C51 P2 118.08(15)
C52 C51 P2 122.29(15)
C53 C52 C51 120.22(19)
C53 C52 H52 119.9
C51 C52 H52 119.9
C52 C53 C54 120.1(2)
C52 C53 H53 119.9
C54 C53 H53 119.9
C53 C54 C55 120.0(2)
C53 C54 H54 120.0
C55 C54 H54 120.0
C54 C55 C56 119.85(19)
C54 C55 H55 120.1
C56 C55 H55 120.1
C51 C56 C55 120.29(19)
C51 C56 H56 119.9
C55 C56 H56 119.9
C62 C61 C66 118.8(2)
C62 C61 P2 123.81(16)
C66 C61 P2 117.29(16)
C61 C62 C63 120.5(2)
C61 C62 H62 119.7
C63 C62 H62 119.7
C64 C63 C62 120.2(2)
C64 C63 H63 119.9
C62 C63 H63 119.9
C63 C64 C65 119.6(2)
C63 C64 H64 120.2
C65 C64 H64 120.2
C66 C65 C64 120.3(2)
C66 C65 H65 119.8
C64 C65 H65 119.8
C65 C66 C61 120.6(2)
C65 C66 H66 119.7
C61 C66 H66 119.7
Cl2 C6 Cl1 111.63(17)
Cl2 C6 Cl3 111.63(17)
Cl1 C6 Cl3 111.60(15)
Cl2 C6 H6 107.2
Cl1 C6 H6 107.2
Cl3 C6 H6 107.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu P2 2.2380(5) n
Cu P1 2.2602(6) n
Cu S1 2.3791(6) n
Cu S2 2.4213(5) n
S1 C1 1.714(2) ?
S2 C1 1.717(2) ?
P1 C31 1.824(2) ?
P1 C21 1.825(2) ?
P1 C11 1.827(2) ?
P2 C51 1.827(2) ?
P2 C61 1.828(2) ?
P2 C41 1.828(2) ?
O1 C3 1.442(3) ?
O1 H1O 0.8576 ?
O2 C5 1.397(3) ?
O2 H2O 0.8400 ?
N1 C1 1.348(3) ?
N1 C2 1.468(3) ?
N1 C4 1.476(3) ?
C2 C3 1.513(3) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.512(3) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C11 C16 1.391(3) ?
C11 C12 1.400(3) ?
C12 C13 1.391(3) ?
C12 H12 0.9500 ?
C13 C14 1.391(3) ?
C13 H13 0.9500 ?
C14 C15 1.386(3) ?
C14 H14 0.9500 ?
C15 C16 1.395(3) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C21 C26 1.399(3) ?
C21 C22 1.402(3) ?
C22 C23 1.386(3) ?
C22 H22 0.9500 ?
C23 C24 1.394(3) ?
C23 H23 0.9500 ?
C24 C25 1.386(3) ?
C24 H24 0.9500 ?
C25 C26 1.392(3) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C31 C32 1.392(3) ?
C31 C36 1.394(3) ?
C32 C33 1.391(3) ?
C32 H32 0.9500 ?
C33 C34 1.381(4) ?
C33 H33 0.9500 ?
C34 C35 1.383(4) ?
C34 H34 0.9500 ?
C35 C36 1.395(3) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C41 C42 1.395(3) ?
C41 C46 1.398(3) ?
C42 C43 1.394(3) ?
C42 H42 0.9500 ?
C43 C44 1.380(4) ?
C43 H43 0.9500 ?
C44 C45 1.382(4) ?
C44 H44 0.9500 ?
C45 C46 1.390(3) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C51 C56 1.393(3) ?
C51 C52 1.397(3) ?
C52 C53 1.389(3) ?
C52 H52 0.9500 ?
C53 C54 1.391(3) ?
C53 H53 0.9500 ?
C54 C55 1.393(3) ?
C54 H54 0.9500 ?
C55 C56 1.394(3) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C61 C62 1.393(3) ?
C61 C66 1.398(3) ?
C62 C63 1.397(3) ?
C62 H62 0.9500 ?
C63 C64 1.387(3) ?
C63 H63 0.9500 ?
C64 C65 1.390(4) ?
C64 H64 0.9500 ?
C65 C66 1.389(3) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C6 Cl2 1.733(3) ?
C6 Cl1 1.748(3) ?
C6 Cl3 1.771(3) ?
C6 H6 1.0000 ?
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
O2 H2O O1 . 0.84 1.95 2.710(3) 150
O1 H1O O2 2_577 0.86 1.97 2.697(3) 142
C6 Cl3 Cg1 . 1.771(3) 3.8075(11) 3.798(3) 76.24(10)
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
C2 N1 C1 S1 -179.88(15)
C4 N1 C1 S1 -6.2(3)
C2 N1 C1 S2 0.1(3)
C4 N1 C1 S2 173.79(16)
Cu S1 C1 N1 -173.40(17)
Cu S1 C1 S2 6.57(10)
Cu S2 C1 N1 173.49(17)
Cu S2 C1 S1 -6.48(10)
C1 N1 C2 C3 -84.6(2)
C4 N1 C2 C3 101.8(2)
N1 C2 C3 O1 -77.9(2)
C1 N1 C4 C5 83.8(3)
C2 N1 C4 C5 -102.5(2)
N1 C4 C5 O2 82.1(3)
C31 P1 C11 C16 103.55(19)
C21 P1 C11 C16 -2.2(2)
Cu P1 C11 C16 -128.12(17)
C31 P1 C11 C12 -75.31(18)
C21 P1 C11 C12 178.89(16)
Cu P1 C11 C12 53.01(17)
C16 C11 C12 C13 0.2(3)
P1 C11 C12 C13 179.10(17)
C11 C12 C13 C14 0.0(3)
C12 C13 C14 C15 -0.2(4)
C13 C14 C15 C16 0.2(4)
C12 C11 C16 C15 -0.2(3)
P1 C11 C16 C15 -179.03(18)
C14 C15 C16 C11 0.0(4)
C31 P1 C21 C26 8.01(19)
C11 P1 C21 C26 113.67(18)
Cu P1 C21 C26 -120.71(16)
C31 P1 C21 C22 -176.85(16)
C11 P1 C21 C22 -71.19(18)
Cu P1 C21 C22 54.43(17)
C26 C21 C22 C23 -1.6(3)
P1 C21 C22 C23 -176.94(17)
C21 C22 C23 C24 0.6(3)
C22 C23 C24 C25 0.6(3)
C23 C24 C25 C26 -0.9(3)
C24 C25 C26 C21 -0.2(3)
C22 C21 C26 C25 1.4(3)
P1 C21 C26 C25 176.57(16)
C21 P1 C31 C32 79.67(19)
C11 P1 C31 C32 -28.1(2)
Cu P1 C31 C32 -153.85(16)
C21 P1 C31 C36 -95.22(19)
C11 P1 C31 C36 157.05(19)
Cu P1 C31 C36 31.3(2)
C36 C31 C32 C33 0.8(3)
P1 C31 C32 C33 -174.02(18)
C31 C32 C33 C34 0.3(4)
C32 C33 C34 C35 -0.9(4)
C33 C34 C35 C36 0.4(4)
C32 C31 C36 C35 -1.3(4)
P1 C31 C36 C35 173.7(2)
C34 C35 C36 C31 0.7(4)
C51 P2 C41 C42 96.01(19)
C61 P2 C41 C42 -10.2(2)
Cu P2 C41 C42 -136.55(17)
C51 P2 C41 C46 -85.86(18)
C61 P2 C41 C46 167.95(17)
Cu P2 C41 C46 41.58(19)
C46 C41 C42 C43 -1.0(3)
P2 C41 C42 C43 177.13(18)
C41 C42 C43 C44 -0.3(4)
C42 C43 C44 C45 1.6(4)
C43 C44 C45 C46 -1.4(4)
C44 C45 C46 C41 0.1(4)
C42 C41 C46 C45 1.1(3)
P2 C41 C46 C45 -177.09(19)
C61 P2 C51 C56 -94.07(16)
C41 P2 C51 C56 158.48(16)
Cu P2 C51 C56 34.40(18)
C61 P2 C51 C52 82.03(18)
C41 P2 C51 C52 -25.42(19)
Cu P2 C51 C52 -149.50(15)
C56 C51 C52 C53 1.3(3)
P2 C51 C52 C53 -174.71(16)
C51 C52 C53 C54 -0.1(3)
C52 C53 C54 C55 -0.6(3)
C53 C54 C55 C56 0.1(3)
C52 C51 C56 C55 -1.9(3)
P2 C51 C56 C55 174.34(16)
C54 C55 C56 C51 1.2(3)
C51 P2 C61 C62 -2.56(19)
C41 P2 C61 C62 104.40(18)
Cu P2 C61 C62 -131.80(16)
C51 P2 C61 C66 173.12(17)
C41 P2 C61 C66 -79.91(18)
Cu P2 C61 C66 43.89(18)
C66 C61 C62 C63 -0.3(3)
P2 C61 C62 C63 175.35(16)
C61 C62 C63 C64 -0.4(3)
C62 C63 C64 C65 0.9(3)
C63 C64 C65 C66 -0.7(4)
C64 C65 C66 C61 0.0(4)
C62 C61 C66 C65 0.5(3)
P2 C61 C66 C65 -175.44(18)
_cod_database_fobs_code 2241948