#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:08:43 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289694 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022994.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_2022994
loop_
_publ_author_name
'Nogué-Guzmán, Vianca C'
'Burgos-Suazo, Alejandro'
'Rivera-Reyes, Javier O'
'Montes Quiñones, Vasti P'
'Ramis-Aybar, Paola C'
'Burgos-Jiménez, Adriana C'
'González-Nieves, Karilys'
'Piñero-Cruz, Dalice M'
_publ_section_title
;
New copper carboxyl-ate pyrene dimers: synthesis, crystal structure,
Hirshfeld surface analysis and electrochemical characterization.
;
_journal_coeditor_code NY2001
_journal_issue 'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 1
_journal_page_last 9
_journal_paper_doi 10.1107/S2056989023010277
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cu2 (C17 H9 O2)4 (C2 H6 O S)2]'
_chemical_formula_moiety 'C72 H48 Cu2 O10 S2'
_chemical_formula_sum 'C72 H48 Cu2 O10 S2'
_chemical_formula_weight 1264.30
_chemical_name_systematic
'Bis(dimethyl sulfoxide)tetrakis(\m-pyrene-1-carboxylato)dicopper(Cu---Cu)'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 101.0440(10)
_cell_angle_beta 98.1360(10)
_cell_angle_gamma 104.1420(10)
_cell_formula_units_Z 1
_cell_length_a 10.52830(10)
_cell_length_b 11.8583(2)
_cell_length_c 11.94010(10)
_cell_measurement_reflns_used 5097
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 0.818
_cell_measurement_theta_min 0.778
_cell_volume 1390.69(3)
_computing_cell_refinement CrysAlisPro
_computing_data_collection CrysAlisPro
_computing_data_reduction CrysAlisPro
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Rigaku SuperNova Hypix6000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0479
_diffrn_reflns_av_unetI/netI 0.0187
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 78157
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.642
_diffrn_reflns_theta_min 3.848
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 2.188
_exptl_absorpt_correction_T_max 0.818
_exptl_absorpt_correction_T_min 0.778
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.510
_exptl_crystal_description block
_exptl_crystal_F_000 650
_exptl_crystal_size_max 0.115
_exptl_crystal_size_mid 0.105
_exptl_crystal_size_min 0.092
_refine_diff_density_max 0.450
_refine_diff_density_min -0.465
_refine_ls_extinction_coef 0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 391
_refine_ls_number_reflns 5142
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0330
_refine_ls_R_factor_gt 0.0316
_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^)+(0.0369P)^2^+1.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0815
_refine_ls_wR_factor_ref 0.0823
_reflns_number_gt 4827
_reflns_number_total 5097
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ny2001sup1.cif
_cod_data_source_block 1
_cod_depositor_comments
'Adding full bibliography for 2022994--2022995.cif.'
_cod_database_code 2022994
_cod_database_fobs_code 2022994
_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 0.778
_shelx_estimated_absorpt_t_max 0.818
_shelx_hkl_file
;
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12 -1 1 5286.09 393.138 130
-12 1 -1 6853.70 382.540 128
-12 1 -1 6118.56 363.373 127
-12 1 -1 5914.06 354.304 126
-12 1 -1 5669.93 354.354 125
12 -1 1 5622.37 388.378 123
12 -1 1 5577.41 386.728 122
12 -1 1 6409.11 422.073 70
-12 1 -1 6423.49 369.897 152
12 -1 1 5724.11 401.030 150
12 -1 1 5642.22 395.288 149
-12 1 -1 5766.67 356.794 148
12 -1 1 5070.52 376.501 146
-12 1 -1 6476.08 366.416 142
-12 1 -1 5519.22 351.110 136
12 0 -5 5771.14 411.330 133
12 0 -5 6055.27 423.012 132
12 0 -5 5896.80 421.194 131
12 0 -5 6393.76 436.651 130
12 0 -5 5545.92 390.181 78
-12 0 5 5865.35 367.460 127
-12 0 5 5769.24 362.115 126
-12 0 5 5698.21 362.108 125
12 0 -5 6066.88 415.111 123
12 0 -5 6201.23 419.452 122
12 0 -5 5901.97 403.669 151
12 0 -5 5679.15 421.757 150
12 0 -5 6150.82 424.935 149
-12 0 5 6228.76 375.137 148
-12 0 5 5661.77 359.608 144
-12 0 5 6160.27 371.276 142
-12 0 5 5536.25 358.264 136
12 0 -4 2010.97 231.991 133
12 0 -4 2030.24 236.735 132
12 0 -4 2175.97 244.412 131
12 0 -4 2175.18 247.492 130
12 0 -4 2220.28 223.905 78
-12 0 4 2413.25 213.671 127
-12 0 4 2189.33 201.277 126
-12 0 4 2319.02 207.552 125
12 0 -4 2045.36 231.491 123
12 0 -4 2044.58 236.623 122
-12 0 4 2274.63 242.218 5
-12 0 4 2341.74 243.535 7
12 0 -4 1946.46 218.879 151
12 0 -4 2318.37 250.734 150
12 0 -4 2237.66 244.927 149
-12 0 4 2207.53 207.626 148
-12 0 4 1939.88 217.192 88
-12 0 4 2051.00 197.694 144
-12 0 4 2292.36 206.451 142
-12 0 4 1672.50 185.116 85
-12 0 4 2427.84 209.473 136
12 0 -3 105.181 79.5625 133
12 0 -3 216.081 94.3398 132
12 0 -3 73.3674 83.2390 131
12 0 -3 150.395 89.9179 130
-12 0 3 88.0902 55.5686 127
-12 0 3 85.1010 58.2160 126
-12 0 3 111.686 63.7041 125
12 0 -3 86.1913 76.0412 123
12 0 -3 34.7534 67.0526 122
12 0 -3 194.493 90.0718 70
-12 0 3 111.651 82.0719 5
-12 0 3 199.918 89.0762 7
12 0 -3 31.0404 70.4611 151
12 0 -3 148.936 93.3857 150
12 0 -3 54.7751 75.6561 149
-12 0 3 112.767 64.3188 148
-12 0 3 58.6087 53.2707 144
-12 0 3 49.8210 68.8304 88
-12 0 3 147.946 67.2791 142
-12 0 3 78.4957 59.4274 85
-12 0 3 74.0862 56.1022 136
12 0 -2 5152.43 415.639 134
12 0 -2 6224.14 438.949 133
12 0 -2 6464.96 451.228 132
12 0 -2 6801.99 462.434 131
12 0 -2 6213.26 452.999 130
-12 0 2 7112.60 415.050 128
-12 0 2 6161.74 392.793 127
-12 0 2 6241.16 389.597 126
-12 0 2 6198.91 393.648 125
12 0 -2 6611.48 447.303 123
12 0 -2 7110.01 458.684 122
12 0 -2 7163.31 457.771 70
-12 0 2 6592.79 455.464 5
-12 0 2 6546.02 451.175 7
-12 0 2 6455.79 401.912 152
12 0 -2 5017.65 420.869 150
12 0 -2 6627.67 455.712 149
-12 0 2 6445.97 397.572 148
12 0 -2 5505.82 428.179 146
-12 0 2 6298.87 432.909 88
-12 0 2 6794.09 401.325 142
-12 0 2 6002.12 400.013 85
-12 0 2 6204.84 392.668 136
12 0 -1 986.265 158.736 134
12 0 -1 1238.94 178.340 133
12 0 -1 1524.31 194.767 132
12 0 -1 1215.55 178.391 131
12 0 -1 1267.77 185.976 130
-12 0 1 1436.84 164.004 128
-12 0 1 1374.52 157.739 127
-12 0 1 1221.66 148.618 126
-12 0 1 1068.90 142.030 125
12 0 -1 1204.67 175.917 123
12 0 -1 1004.98 161.468 122
12 0 -1 1488.22 191.139 70
-12 0 1 1366.65 183.770 5
-12 0 1 1383.47 185.568 7
-12 0 1 1491.61 163.461 152
12 0 -1 1290.48 183.368 150
12 0 -1 1262.19 183.297 149
-12 0 1 1522.64 164.106 148
12 0 -1 1112.57 168.382 146
-12 0 1 1140.84 161.035 88
-12 0 1 1275.76 150.682 142
-12 0 1 1177.31 153.208 85
-12 0 1 1146.09 146.898 136
12 0 0 624.639 125.170 134
12 0 0 641.501 126.451 133
12 0 0 551.982 120.193 132
12 0 0 470.200 112.021 131
12 0 0 612.617 128.503 130
-12 0 0 555.905 101.655 128
-12 0 0 645.202 102.917 127
-12 0 0 653.515 103.132 126
-12 0 0 504.913 95.8349 125
12 0 0 352.759 102.962 123
12 0 0 652.901 125.794 122
12 0 0 670.160 132.979 70
-12 0 0 655.219 104.442 152
12 0 0 383.176 108.805 150
12 0 0 546.551 121.194 149
-12 0 0 566.020 100.462 148
12 0 0 642.602 124.632 146
-12 0 0 663.889 103.436 142
-12 0 0 598.424 108.504 85
-12 0 0 513.522 98.1597 136
12 1 -4 122.841 73.5417 133
12 1 -4 78.8743 71.6832 132
12 1 -4 257.192 91.0239 131
12 1 -4 131.854 78.9149 130
-12 -1 4 218.181 68.1471 127
-12 -1 4 137.022 57.6360 126
-12 -1 4 128.984 64.1354 125
12 1 -4 15.1009 64.7299 123
12 1 -4 106.594 72.9341 122
-12 -1 4 120.924 72.3993 5
-12 -1 4 59.0637 59.2384 7
12 1 -4 130.576 80.0757 150
12 1 -4 112.058 80.3839 149
-12 -1 4 217.226 69.8078 148
-12 -1 4 108.069 66.3292 88
-12 -1 4 128.286 59.5582 142
-12 -1 4 181.914 64.8677 136
12 1 -3 2227.98 244.350 133
12 1 -3 2817.14 268.283 132
12 1 -3 2887.00 273.610 131
12 1 -3 2826.10 273.593 130
-12 -1 3 3175.80 239.203 127
-12 -1 3 2896.65 228.640 126
-12 -1 3 2932.52 233.870 125
12 1 -3 2834.26 262.939 123
12 1 -3 3074.55 273.372 122
12 1 -3 3041.32 264.700 70
-12 -1 3 2896.10 268.461 5
-12 -1 3 3276.48 276.916 7
12 1 -3 2964.27 280.466 150
12 1 -3 3346.17 286.678 149
-12 -1 3 3062.60 237.519 148
-12 -1 3 2568.73 245.206 88
-12 -1 3 3014.05 233.443 142
-12 -1 3 2570.73 222.652 136
12 1 -2 58.7587 62.8568 134
12 1 -2 90.8779 72.4418 133
12 1 -2 140.062 76.2641 132
12 1 -2 95.1544 73.9278 131
12 1 -2 130.076 79.6754 130
-12 -1 2 33.7219 46.6113 128
-12 -1 2 54.0997 46.3393 127
-12 -1 2 73.1659 48.7719 126
-12 -1 2 149.256 64.5114 125
12 1 -2 59.5682 72.9837 123
12 1 -2 45.0639 71.8448 122
12 1 -2 73.7044 68.7235 70
-12 -1 2 75.8668 66.9164 5
-12 -1 2 74.0788 65.3423 7
-12 -1 2 77.0228 52.6636 152
12 1 -2 48.3049 64.4453 150
12 1 -2 47.3844 69.6520 149
-12 -1 2 129.294 62.0708 148
12 1 -2 30.2277 58.3043 146
-12 -1 2 108.034 67.7484 88
-12 -1 2 95.4231 54.4136 142
-12 -1 2 33.7716 49.6832 85
-12 -1 2 127.364 53.2764 136
0 0 0 0.00 0.00 0
TITL dpc238_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 10.528266 11.858343 11.940124 101.0439 98.1362 104.1422
ZERR 2.00 0.000071 0.000153 0.000089 0.0008 0.0006 0.0008
LATT 1
SFAC C H O S Cu
UNIT 72.00 48.00 10.00 2.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 57397
_shelx_res_file
;
TITL dpc238_auto_a.res in P-1
dpc238_auto.res
created by SHELXL-2018/3 at 22:04:06 on 21-Jun-2023
REM Old TITL dpc238_auto in P-1
REM SHELXT solution in P-1
REM R1 0.086, Rweak 0.005, Alpha 0.032, Orientation as input
REM Formula found by SHELXT: C36 O5 S Cu
CELL 1.54184 10.5283 11.8583 11.9401 101.044 98.136 104.142
ZERR 1 0.0001 0.0002 0.0001 0.001 0.001 0.001
LATT 1
SFAC C H Cu O S
UNIT 72 48 2 10 2
L.S. 80
PLAN 1
TEMP -173
CONF
BOND $H
LIST 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.036900 1.391400
EXTI 0.000455
FVAR 4.69039
CU1 3 0.912944 0.494383 0.409188 11.00000 0.01343 0.01139 =
0.01692 0.00332 0.00178 0.00270
S3 5 0.798509 0.593687 0.197108 11.00000 0.02221 0.02464 =
0.02843 0.01272 -0.00273 0.00069
O1 4 0.821754 0.559998 0.526411 11.00000 0.02530 0.02811 =
0.02125 0.00656 0.00770 0.01637
O2 4 0.968406 0.569078 0.684554 11.00000 0.02322 0.03414 =
0.01959 0.00078 0.00463 0.01166
O3 4 0.828770 0.332339 0.423038 11.00000 0.02412 0.01377 =
0.02604 0.00668 -0.00320 -0.00034
O4 4 0.974568 0.344099 0.582823 11.00000 0.02171 0.01793 =
0.02601 0.00874 -0.00367 -0.00205
O5 4 0.768433 0.499041 0.265579 11.00000 0.01718 0.02459 =
0.02398 0.01173 -0.00106 0.00191
C1 1 0.862057 0.583473 0.634157 11.00000 0.01831 0.01046 =
0.02327 0.00428 0.00648 0.00338
C2 1 0.772379 0.630638 0.707119 11.00000 0.02046 0.01493 =
0.02161 0.00767 0.00651 0.00705
C3 1 0.636373 0.595476 0.657298 11.00000 0.01998 0.01603 =
0.02467 0.00757 0.00505 0.00428
AFIX 43
H3 2 0.606849 0.545289 0.580998 11.00000 -1.20000
AFIX 0
C4 1 0.543096 0.631696 0.715977 11.00000 0.01614 0.01658 =
0.02861 0.00925 0.00462 0.00453
AFIX 43
H4 2 0.450794 0.603095 0.681218 11.00000 -1.20000
AFIX 0
C5 1 0.584260 0.709718 0.825490 11.00000 0.02295 0.01701 =
0.02606 0.01053 0.00846 0.00648
C6 1 0.723455 0.749713 0.877989 11.00000 0.02463 0.01766 =
0.02071 0.00951 0.00930 0.00881
C7 1 0.817629 0.706735 0.819091 11.00000 0.02302 0.01744 =
0.01940 0.00793 0.00748 0.00847
C8 1 0.956922 0.749539 0.877813 11.00000 0.02268 0.03165 =
0.02302 0.00314 0.00508 0.01095
AFIX 43
H8 2 1.022196 0.723354 0.840727 11.00000 -1.20000
AFIX 0
C9 1 0.995695 0.825604 0.983776 11.00000 0.02139 0.04107 =
0.02232 -0.00099 -0.00057 0.01193
AFIX 43
H9 2 1.087549 0.850467 1.019974 11.00000 -1.20000
AFIX 0
C10 1 0.902142 0.870320 1.043775 11.00000 0.02807 0.03558 =
0.02368 0.00702 0.00507 0.01441
C11 1 0.765604 0.832413 0.988520 11.00000 0.02694 0.02301 =
0.02123 0.00824 0.00891 0.01044
C12 1 0.670363 0.877141 1.043864 11.00000 0.03067 0.02395 =
0.02263 0.00961 0.01201 0.01192
C13 1 0.532423 0.834753 0.988456 11.00000 0.02725 0.02918 =
0.03438 0.01302 0.01577 0.01272
AFIX 43
H13 2 0.468633 0.863931 1.025241 11.00000 -1.20000
AFIX 0
C14 1 0.491058 0.754456 0.885371 11.00000 0.02276 0.02461 =
0.03467 0.01258 0.01039 0.00726
AFIX 43
H14 2 0.398478 0.726802 0.851516 11.00000 -1.20000
AFIX 0
C15 1 0.715781 0.960401 1.151524 11.00000 0.03545 0.03486 =
0.02514 0.00651 0.01349 0.01484
AFIX 43
H15 2 0.653921 0.993068 1.187969 11.00000 -1.20000
AFIX 0
C16 1 0.848836 0.995822 1.205598 11.00000 0.04119 0.04457 =
0.02075 -0.00165 0.00574 0.01659
AFIX 43
H16 2 0.877114 1.051076 1.279330 11.00000 -1.20000
AFIX 0
C17 1 0.941394 0.951193 1.152877 11.00000 0.03185 0.04980 =
0.02346 -0.00066 0.00201 0.01667
AFIX 43
H17 2 1.032500 0.975761 1.191211 11.00000 -1.20000
AFIX 0
C18 1 0.874483 0.288731 0.503141 11.00000 0.01486 0.01498 =
0.01737 0.00219 0.00617 0.00583
C19 1 0.812536 0.159730 0.500495 11.00000 0.01714 0.01278 =
0.01600 0.00190 0.00522 0.00441
C20 1 0.893331 0.102431 0.558141 11.00000 0.01676 0.01876 =
0.01986 0.00351 0.00270 0.00527
AFIX 43
H20 2 0.976743 0.148747 0.606131 11.00000 -1.20000
AFIX 0
C21 1 0.854981 -0.019594 0.547084 11.00000 0.01986 0.01991 =
0.02248 0.00803 0.00514 0.00992
AFIX 43
H21 2 0.911828 -0.055685 0.587996 11.00000 -1.20000
AFIX 0
C22 1 0.733651 -0.090862 0.476523 11.00000 0.02188 0.01579 =
0.01987 0.00606 0.00857 0.00785
C23 1 0.645388 -0.033905 0.423484 11.00000 0.01735 0.01430 =
0.01567 0.00327 0.00665 0.00493
C24 1 0.683194 0.092535 0.436457 11.00000 0.01674 0.01363 =
0.01501 0.00281 0.00650 0.00502
C25 1 0.586344 0.144802 0.385484 11.00000 0.01917 0.01327 =
0.02009 0.00521 0.00634 0.00576
AFIX 43
H25 2 0.607986 0.229155 0.395251 11.00000 -1.20000
AFIX 0
C26 1 0.464833 0.075963 0.323804 11.00000 0.01746 0.02007 =
0.02057 0.00825 0.00615 0.00873
AFIX 43
H26 2 0.402257 0.113635 0.293537 11.00000 -1.20000
AFIX 0
C27 1 0.428114 -0.051561 0.302980 11.00000 0.01717 0.01982 =
0.01760 0.00411 0.00549 0.00357
C28 1 0.518925 -0.106410 0.354108 11.00000 0.01842 0.01515 =
0.01788 0.00361 0.00707 0.00395
C29 1 0.485140 -0.233071 0.335285 11.00000 0.02389 0.01656 =
0.02320 0.00375 0.00707 0.00320
C30 1 0.361396 -0.301733 0.265441 11.00000 0.02935 0.01522 =
0.03308 0.00157 0.00532 -0.00077
AFIX 43
H30 2 0.337925 -0.386475 0.252135 11.00000 -1.20000
AFIX 0
C31 1 0.273375 -0.247351 0.215846 11.00000 0.02097 0.02554 =
0.03145 0.00049 0.00003 -0.00198
AFIX 43
H31 2 0.190048 -0.295055 0.168667 11.00000 -1.20000
AFIX 0
C32 1 0.305457 -0.123926 0.234251 11.00000 0.02019 0.02554 =
0.02393 0.00453 0.00214 0.00480
AFIX 43
H32 2 0.243618 -0.087873 0.199899 11.00000 -1.20000
AFIX 0
C33 1 0.580030 -0.286047 0.388344 11.00000 0.03503 0.01265 =
0.03329 0.00741 0.01275 0.00829
AFIX 43
H33 2 0.559200 -0.370679 0.375341 11.00000 -1.20000
AFIX 0
C34 1 0.696448 -0.218938 0.455302 11.00000 0.03098 0.01670 =
0.02951 0.00976 0.01051 0.01261
AFIX 43
H34 2 0.756188 -0.256821 0.489781 11.00000 -1.20000
AFIX 0
C35 1 0.885763 0.537063 0.092867 11.00000 0.04592 0.07706 =
0.05059 0.03844 0.02482 0.02584
AFIX 137
H35A 2 0.970862 0.530951 0.132917 11.00000 -1.50000
H35B 2 0.902953 0.591272 0.040810 11.00000 -1.50000
H35C 2 0.831661 0.457693 0.047304 11.00000 -1.50000
AFIX 0
C36 1 0.643685 0.571408 0.101620 11.00000 0.02698 0.03882 =
0.03422 0.01954 -0.00538 0.00535
AFIX 137
H36A 2 0.605648 0.486001 0.064883 11.00000 -1.50000
H36B 2 0.658719 0.616149 0.041424 11.00000 -1.50000
H36C 2 0.581536 0.599821 0.146035 11.00000 -1.50000
AFIX 0
HKLF 4
REM dpc238_auto_a.res in P-1
REM wR2 = 0.0823, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0316 for 4827 Fo > 4sig(Fo) and 0.0330 for all 5097 data
REM 391 parameters refined using 0 restraints
END
WGHT 0.0369 1.3913
REM Highest difference peak 0.450, deepest hole -0.465, 1-sigma level 0.056
Q1 1 0.8865 0.5094 0.4749 11.00000 0.05 0.45
;
_shelx_res_checksum 64852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.91294(2) 0.49438(2) 0.40919(2) 0.01418(9) Uani d 1 . .
S S3 0.79851(5) 0.59369(4) 0.19711(4) 0.02605(13) Uani d 1 . .
O O1 0.82175(13) 0.56000(12) 0.52641(11) 0.0228(3) Uani d 1 . .
O O2 0.96841(13) 0.56908(13) 0.68455(11) 0.0257(3) Uani d 1 . .
O O3 0.82877(13) 0.33234(11) 0.42304(11) 0.0229(3) Uani d 1 . .
O O4 0.97457(13) 0.34410(12) 0.58282(12) 0.0236(3) Uani d 1 . .
O O5 0.76843(12) 0.49904(12) 0.26558(11) 0.0223(3) Uani d 1 . .
C C1 0.86206(17) 0.58347(16) 0.63416(16) 0.0172(4) Uani d 1 . .
C C2 0.77238(18) 0.63064(16) 0.70712(16) 0.0179(4) Uani d 1 . .
C C3 0.63637(18) 0.59548(17) 0.65730(16) 0.0199(4) Uani d 1 . .
H H3 0.606849 0.545289 0.580998 0.024 Uiso calc 1 . .
C C4 0.54310(18) 0.63170(16) 0.71598(17) 0.0199(4) Uani d 1 . .
H H4 0.450794 0.603095 0.681218 0.024 Uiso calc 1 . .
C C5 0.58426(19) 0.70972(17) 0.82549(16) 0.0207(4) Uani d 1 . .
C C6 0.72345(19) 0.74971(17) 0.87799(16) 0.0193(4) Uani d 1 . .
C C7 0.81763(18) 0.70674(17) 0.81909(15) 0.0186(4) Uani d 1 . .
C C8 0.95692(19) 0.74954(19) 0.87781(17) 0.0256(4) Uani d 1 . .
H H8 1.022196 0.723354 0.840727 0.031 Uiso calc 1 . .
C C9 0.9957(2) 0.8256(2) 0.98378(17) 0.0294(5) Uani d 1 . .
H H9 1.087549 0.850467 1.019974 0.035 Uiso calc 1 . .
C C10 0.9021(2) 0.8703(2) 1.04378(17) 0.0281(4) Uani d 1 . .
C C11 0.76560(19) 0.83241(18) 0.98852(16) 0.0222(4) Uani d 1 . .
C C12 0.6704(2) 0.87714(18) 1.04386(17) 0.0237(4) Uani d 1 . .
C C13 0.5324(2) 0.83475(19) 0.98846(18) 0.0276(4) Uani d 1 . .
H H13 0.468633 0.863931 1.025241 0.033 Uiso calc 1 . .
C C14 0.4911(2) 0.75446(18) 0.88537(18) 0.0260(4) Uani d 1 . .
H H14 0.398478 0.726802 0.851516 0.031 Uiso calc 1 . .
C C15 0.7158(2) 0.9604(2) 1.15152(18) 0.0302(5) Uani d 1 . .
H H15 0.653921 0.993068 1.187969 0.036 Uiso calc 1 . .
C C16 0.8488(2) 0.9958(2) 1.20560(18) 0.0360(5) Uani d 1 . .
H H16 0.877114 1.051076 1.279330 0.043 Uiso calc 1 . .
C C17 0.9414(2) 0.9512(2) 1.15288(18) 0.0357(5) Uani d 1 . .
H H17 1.032500 0.975761 1.191211 0.043 Uiso calc 1 . .
C C18 0.87448(16) 0.28873(16) 0.50314(15) 0.0154(4) Uani d 1 . .
C C19 0.81254(17) 0.15973(16) 0.50049(15) 0.0153(3) Uani d 1 . .
C C20 0.89333(18) 0.10243(17) 0.55814(15) 0.0186(4) Uani d 1 . .
H H20 0.976743 0.148747 0.606131 0.022 Uiso calc 1 . .
C C21 0.85498(18) -0.01959(17) 0.54708(16) 0.0194(4) Uani d 1 . .
H H21 0.911828 -0.055685 0.587996 0.023 Uiso calc 1 . .
C C22 0.73365(18) -0.09086(16) 0.47652(15) 0.0180(4) Uani d 1 . .
C C23 0.64539(17) -0.03391(16) 0.42348(15) 0.0154(4) Uani d 1 . .
C C24 0.68319(17) 0.09253(16) 0.43646(14) 0.0147(3) Uani d 1 . .
C C25 0.58634(17) 0.14480(16) 0.38548(15) 0.0169(4) Uani d 1 . .
H H25 0.607986 0.229155 0.395251 0.020 Uiso calc 1 . .
C C26 0.46483(17) 0.07596(17) 0.32380(15) 0.0180(4) Uani d 1 . .
H H26 0.402257 0.113635 0.293537 0.022 Uiso calc 1 . .
C C27 0.42811(17) -0.05156(17) 0.30298(15) 0.0183(4) Uani d 1 . .
C C28 0.51893(17) -0.10641(16) 0.35411(15) 0.0170(4) Uani d 1 . .
C C29 0.48514(19) -0.23307(17) 0.33528(16) 0.0215(4) Uani d 1 . .
C C30 0.3614(2) -0.30173(18) 0.26544(18) 0.0278(4) Uani d 1 . .
H H30 0.337925 -0.386475 0.252135 0.033 Uiso calc 1 . .
C C31 0.2734(2) -0.24735(19) 0.21585(18) 0.0289(5) Uani d 1 . .
H H31 0.190048 -0.295055 0.168667 0.035 Uiso calc 1 . .
C C32 0.30546(19) -0.12393(18) 0.23425(17) 0.0239(4) Uani d 1 . .
H H32 0.243618 -0.087873 0.199899 0.029 Uiso calc 1 . .
C C33 0.5800(2) -0.28605(17) 0.38834(18) 0.0258(4) Uani d 1 . .
H H33 0.559200 -0.370679 0.375341 0.031 Uiso calc 1 . .
C C34 0.6964(2) -0.21894(17) 0.45530(17) 0.0236(4) Uani d 1 . .
H H34 0.756188 -0.256821 0.489781 0.028 Uiso calc 1 . .
C C35 0.8858(3) 0.5371(3) 0.0929(2) 0.0514(7) Uani d 1 . .
H H35A 0.970862 0.530951 0.132917 0.077 Uiso calc 1 . .
H H35B 0.902953 0.591272 0.040810 0.077 Uiso calc 1 . .
H H35C 0.831661 0.457693 0.047304 0.077 Uiso calc 1 . .
C C36 0.6437(2) 0.5714(2) 0.10162(19) 0.0337(5) Uani d 1 . .
H H36A 0.605648 0.486001 0.064883 0.051 Uiso calc 1 . .
H H36B 0.658719 0.616149 0.041424 0.051 Uiso calc 1 . .
H H36C 0.581536 0.599821 0.146035 0.051 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01343(14) 0.01139(15) 0.01692(14) 0.00270(10) 0.00178(10) 0.00332(10)
S3 0.0222(2) 0.0246(3) 0.0284(3) 0.00069(19) -0.00273(18) 0.0127(2)
O1 0.0253(7) 0.0281(8) 0.0213(7) 0.0164(6) 0.0077(5) 0.0066(6)
O2 0.0232(7) 0.0341(8) 0.0196(6) 0.0117(6) 0.0046(5) 0.0008(6)
O3 0.0241(7) 0.0138(7) 0.0260(7) -0.0003(5) -0.0032(5) 0.0067(5)
O4 0.0217(6) 0.0179(7) 0.0260(7) -0.0020(5) -0.0037(5) 0.0087(5)
O5 0.0172(6) 0.0246(7) 0.0240(7) 0.0019(5) -0.0011(5) 0.0117(6)
C1 0.0183(9) 0.0105(8) 0.0233(9) 0.0034(7) 0.0065(7) 0.0043(7)
C2 0.0205(9) 0.0149(9) 0.0216(9) 0.0071(7) 0.0065(7) 0.0077(7)
C3 0.0200(9) 0.0160(9) 0.0247(9) 0.0043(7) 0.0050(7) 0.0076(8)
C4 0.0161(8) 0.0166(9) 0.0286(10) 0.0045(7) 0.0046(7) 0.0093(8)
C5 0.0230(9) 0.0170(9) 0.0261(9) 0.0065(8) 0.0085(7) 0.0105(8)
C6 0.0246(9) 0.0177(9) 0.0207(9) 0.0088(8) 0.0093(7) 0.0095(7)
C7 0.0230(9) 0.0174(9) 0.0194(9) 0.0085(7) 0.0075(7) 0.0079(7)
C8 0.0227(10) 0.0317(11) 0.0230(9) 0.0110(8) 0.0051(8) 0.0031(8)
C9 0.0214(9) 0.0411(13) 0.0223(10) 0.0119(9) -0.0006(8) -0.0010(9)
C10 0.0281(10) 0.0356(12) 0.0237(10) 0.0144(9) 0.0051(8) 0.0070(9)
C11 0.0269(10) 0.0230(10) 0.0212(9) 0.0104(8) 0.0089(8) 0.0082(8)
C12 0.0307(10) 0.0239(10) 0.0226(9) 0.0119(8) 0.0120(8) 0.0096(8)
C13 0.0272(10) 0.0292(11) 0.0344(11) 0.0127(9) 0.0158(9) 0.0130(9)
C14 0.0228(9) 0.0246(11) 0.0347(11) 0.0073(8) 0.0104(8) 0.0126(9)
C15 0.0354(11) 0.0349(12) 0.0251(10) 0.0148(10) 0.0135(9) 0.0065(9)
C16 0.0412(12) 0.0446(14) 0.0207(10) 0.0166(11) 0.0057(9) -0.0016(9)
C17 0.0319(11) 0.0498(15) 0.0235(10) 0.0167(10) 0.0020(9) -0.0007(10)
C18 0.0149(8) 0.0150(9) 0.0174(8) 0.0058(7) 0.0062(7) 0.0022(7)
C19 0.0171(8) 0.0128(9) 0.0160(8) 0.0044(7) 0.0052(7) 0.0019(7)
C20 0.0168(8) 0.0188(9) 0.0199(9) 0.0053(7) 0.0027(7) 0.0035(7)
C21 0.0199(9) 0.0199(10) 0.0225(9) 0.0099(7) 0.0051(7) 0.0080(8)
C22 0.0219(9) 0.0158(9) 0.0199(9) 0.0079(7) 0.0086(7) 0.0061(7)
C23 0.0173(8) 0.0143(9) 0.0157(8) 0.0049(7) 0.0066(7) 0.0033(7)
C24 0.0167(8) 0.0136(9) 0.0150(8) 0.0050(7) 0.0065(6) 0.0028(7)
C25 0.0192(8) 0.0133(9) 0.0201(9) 0.0058(7) 0.0063(7) 0.0052(7)
C26 0.0175(8) 0.0201(10) 0.0206(9) 0.0087(7) 0.0061(7) 0.0082(7)
C27 0.0172(8) 0.0198(10) 0.0176(8) 0.0036(7) 0.0055(7) 0.0041(7)
C28 0.0184(8) 0.0151(9) 0.0179(8) 0.0039(7) 0.0071(7) 0.0036(7)
C29 0.0239(9) 0.0166(10) 0.0232(9) 0.0032(8) 0.0071(7) 0.0038(8)
C30 0.0294(10) 0.0152(10) 0.0331(11) -0.0008(8) 0.0053(8) 0.0016(8)
C31 0.0210(9) 0.0255(11) 0.0314(11) -0.0020(8) 0.0000(8) 0.0005(9)
C32 0.0202(9) 0.0255(11) 0.0239(9) 0.0048(8) 0.0021(7) 0.0045(8)
C33 0.0350(11) 0.0126(9) 0.0333(11) 0.0083(8) 0.0128(9) 0.0074(8)
C34 0.0310(10) 0.0167(10) 0.0295(10) 0.0126(8) 0.0105(8) 0.0098(8)
C35 0.0459(14) 0.077(2) 0.0506(15) 0.0258(14) 0.0248(12) 0.0384(15)
C36 0.0270(11) 0.0388(13) 0.0342(11) 0.0053(9) -0.0054(9) 0.0195(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 Cu1 . 2_766 82.80(4) ?
O1 Cu1 O2 . 2_766 169.36(5) ?
O1 Cu1 O3 . . 90.10(6) ?
O1 Cu1 O4 . 2_766 90.57(6) ?
O1 Cu1 O5 . . 93.90(5) ?
O2 Cu1 Cu1 2_766 2_766 86.57(4) ?
O2 Cu1 O5 2_766 . 96.67(5) ?
O3 Cu1 Cu1 . 2_766 85.59(4) ?
O3 Cu1 O2 . 2_766 89.71(6) ?
O3 Cu1 O4 . 2_766 169.21(5) ?
O3 Cu1 O5 . . 97.61(5) ?
O4 Cu1 Cu1 2_766 2_766 83.81(4) ?
O4 Cu1 O2 2_766 2_766 87.65(6) ?
O4 Cu1 O5 2_766 . 93.09(5) ?
O5 Cu1 Cu1 . 2_766 175.43(4) ?
O5 S3 C35 . . 104.69(11) ?
O5 S3 C36 . . 104.05(9) ?
C35 S3 C36 . . 98.32(12) ?
C1 O1 Cu1 . . 125.53(12) ?
C1 O2 Cu1 . 2_766 119.65(12) ?
C18 O3 Cu1 . . 122.16(11) ?
C18 O4 Cu1 . 2_766 123.81(12) ?
S3 O5 Cu1 . . 121.12(7) ?
O1 C1 O2 . . 125.44(16) ?
O1 C1 C2 . . 115.73(15) ?
O2 C1 C2 . . 118.82(16) ?
C3 C2 C1 . . 116.26(16) ?
C3 C2 C7 . . 119.57(17) ?
C7 C2 C1 . . 124.17(16) ?
C2 C3 H3 . . 119.0 ?
C4 C3 C2 . . 121.93(18) ?
C4 C3 H3 . . 119.0 ?
C3 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.23(17) ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 119.22(17) ?
C4 C5 C14 . . 121.52(17) ?
C6 C5 C14 . . 119.22(18) ?
C7 C6 C5 . . 119.90(17) ?
C11 C6 C5 . . 119.03(17) ?
C11 C6 C7 . . 121.07(17) ?
C2 C7 C6 . . 119.02(17) ?
C2 C7 C8 . . 123.80(17) ?
C6 C7 C8 . . 117.12(17) ?
C7 C8 H8 . . 119.3 ?
C9 C8 C7 . . 121.48(18) ?
C9 C8 H8 . . 119.3 ?
C8 C9 H9 . . 119.0 ?
C8 C9 C10 . . 122.02(19) ?
C10 C9 H9 . . 119.0 ?
C11 C10 C9 . . 118.25(18) ?
C17 C10 C9 . . 122.62(19) ?
C17 C10 C11 . . 119.11(19) ?
C6 C11 C12 . . 120.06(18) ?
C10 C11 C6 . . 120.03(17) ?
C10 C11 C12 . . 119.91(18) ?
C11 C12 C13 . . 119.04(18) ?
C15 C12 C11 . . 118.54(19) ?
C15 C12 C13 . . 122.42(18) ?
C12 C13 H13 . . 119.3 ?
C14 C13 C12 . . 121.39(18) ?
C14 C13 H13 . . 119.3 ?
C5 C14 H14 . . 119.4 ?
C13 C14 C5 . . 121.22(19) ?
C13 C14 H14 . . 119.4 ?
C12 C15 H15 . . 119.4 ?
C16 C15 C12 . . 121.21(19) ?
C16 C15 H15 . . 119.4 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.4(2) ?
C17 C16 H16 . . 119.8 ?
C10 C17 H17 . . 119.6 ?
C16 C17 C10 . . 120.8(2) ?
C16 C17 H17 . . 119.6 ?
O3 C18 C19 . . 118.75(15) ?
O4 C18 O3 . . 124.48(16) ?
O4 C18 C19 . . 116.65(15) ?
C20 C19 C18 . . 116.52(15) ?
C20 C19 C24 . . 119.37(16) ?
C24 C19 C18 . . 123.93(16) ?
C19 C20 H20 . . 119.2 ?
C21 C20 C19 . . 121.65(17) ?
C21 C20 H20 . . 119.2 ?
C20 C21 H21 . . 119.6 ?
C20 C21 C22 . . 120.87(17) ?
C22 C21 H21 . . 119.6 ?
C21 C22 C23 . . 118.55(17) ?
C21 C22 C34 . . 122.07(17) ?
C23 C22 C34 . . 119.38(17) ?
C22 C23 C24 . . 120.75(16) ?
C22 C23 C28 . . 118.73(16) ?
C24 C23 C28 . . 120.49(16) ?
C19 C24 C23 . . 118.40(16) ?
C19 C24 C25 . . 123.84(16) ?
C23 C24 C25 . . 117.75(16) ?
C24 C25 H25 . . 119.4 ?
C26 C25 C24 . . 121.27(17) ?
C26 C25 H25 . . 119.4 ?
C25 C26 H26 . . 119.0 ?
C25 C26 C27 . . 121.94(17) ?
C27 C26 H26 . . 119.0 ?
C28 C27 C26 . . 118.59(16) ?
C32 C27 C26 . . 122.41(17) ?
C32 C27 C28 . . 119.00(18) ?
C27 C28 C23 . . 119.75(17) ?
C27 C28 C29 . . 119.92(17) ?
C29 C28 C23 . . 120.33(17) ?
C28 C29 C33 . . 118.50(17) ?
C30 C29 C28 . . 118.98(18) ?
C30 C29 C33 . . 122.51(18) ?
C29 C30 H30 . . 119.7 ?
C31 C30 C29 . . 120.68(19) ?
C31 C30 H30 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C30 C31 C32 . . 120.63(18) ?
C32 C31 H31 . . 119.7 ?
C27 C32 H32 . . 119.6 ?
C31 C32 C27 . . 120.79(19) ?
C31 C32 H32 . . 119.6 ?
C29 C33 H33 . . 119.3 ?
C34 C33 C29 . . 121.45(18) ?
C34 C33 H33 . . 119.3 ?
C22 C34 H34 . . 119.2 ?
C33 C34 C22 . . 121.56(18) ?
C33 C34 H34 . . 119.2 ?
S3 C35 H35A . . 109.5 ?
S3 C35 H35B . . 109.5 ?
S3 C35 H35C . . 109.5 ?
H35A C35 H35B . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
S3 C36 H36A . . 109.5 ?
S3 C36 H36B . . 109.5 ?
S3 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 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
Cu1 Cu1 2_766 2.5934(5) ?
Cu1 O1 . 1.9530(13) ?
Cu1 O2 2_766 1.9779(13) ?
Cu1 O3 . 1.9586(13) ?
Cu1 O4 2_766 1.9672(13) ?
Cu1 O5 . 2.1441(12) ?
S3 O5 . 1.5098(13) ?
S3 C35 . 1.774(3) ?
S3 C36 . 1.782(2) ?
O1 C1 . 1.250(2) ?
O2 C1 . 1.260(2) ?
O3 C18 . 1.263(2) ?
O4 C18 . 1.259(2) ?
C1 C2 . 1.506(2) ?
C2 C3 . 1.397(3) ?
C2 C7 . 1.406(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.388(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.391(3) ?
C5 C6 . 1.432(3) ?
C5 C14 . 1.436(3) ?
C6 C7 . 1.430(3) ?
C6 C11 . 1.423(3) ?
C7 C8 . 1.452(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.348(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.440(3) ?
C10 C11 . 1.416(3) ?
C10 C17 . 1.401(3) ?
C11 C12 . 1.427(3) ?
C12 C13 . 1.429(3) ?
C12 C15 . 1.402(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.345(3) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C15 C16 . 1.381(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.387(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.502(2) ?
C19 C20 . 1.398(3) ?
C19 C24 . 1.420(2) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.379(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.397(3) ?
C22 C23 . 1.423(2) ?
C22 C34 . 1.435(3) ?
C23 C24 . 1.426(3) ?
C23 C28 . 1.433(2) ?
C24 C25 . 1.439(2) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.356(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.429(3) ?
C27 C28 . 1.414(3) ?
C27 C32 . 1.402(3) ?
C28 C29 . 1.421(3) ?
C29 C30 . 1.403(3) ?
C29 C33 . 1.440(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.381(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.385(3) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C33 C34 . 1.333(3) ?
C34 H34 . 0.9500 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 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
Cu1 O1 C1 O2 . . . . 0.3(3) ?
Cu1 O1 C1 C2 . . . . -178.52(11) ?
Cu1 O2 C1 O1 2_766 . . . 0.5(3) ?
Cu1 O2 C1 C2 2_766 . . . 179.35(12) ?
Cu1 O3 C18 O4 . . . . 1.9(2) ?
Cu1 O3 C18 C19 . . . . -173.80(11) ?
Cu1 O4 C18 O3 2_766 . . . -4.8(3) ?
Cu1 O4 C18 C19 2_766 . . . 171.03(11) ?
O1 C1 C2 C3 . . . . 27.4(2) ?
O1 C1 C2 C7 . . . . -152.14(18) ?
O2 C1 C2 C3 . . . . -151.58(17) ?
O2 C1 C2 C7 . . . . 28.9(3) ?
O3 C18 C19 C20 . . . . 155.26(16) ?
O3 C18 C19 C24 . . . . -19.7(2) ?
O4 C18 C19 C20 . . . . -20.8(2) ?
O4 C18 C19 C24 . . . . 164.21(16) ?
C1 C2 C3 C4 . . . . 179.28(16) ?
C1 C2 C7 C6 . . . . 177.40(16) ?
C1 C2 C7 C8 . . . . 0.3(3) ?
C2 C3 C4 C5 . . . . 3.1(3) ?
C2 C7 C8 C9 . . . . 177.8(2) ?
C3 C2 C7 C6 . . . . -2.1(3) ?
C3 C2 C7 C8 . . . . -179.20(18) ?
C3 C4 C5 C6 . . . . -1.5(3) ?
C3 C4 C5 C14 . . . . 176.21(17) ?
C4 C5 C6 C7 . . . . -1.7(3) ?
C4 C5 C6 C11 . . . . 178.10(17) ?
C4 C5 C14 C13 . . . . -176.44(19) ?
C5 C6 C7 C2 . . . . 3.5(3) ?
C5 C6 C7 C8 . . . . -179.18(17) ?
C5 C6 C11 C10 . . . . 178.02(18) ?
C5 C6 C11 C12 . . . . -1.9(3) ?
C6 C5 C14 C13 . . . . 1.3(3) ?
C6 C7 C8 C9 . . . . 0.6(3) ?
C6 C11 C12 C13 . . . . 2.0(3) ?
C6 C11 C12 C15 . . . . -178.66(18) ?
C7 C2 C3 C4 . . . . -1.2(3) ?
C7 C6 C11 C10 . . . . -2.2(3) ?
C7 C6 C11 C12 . . . . 177.90(17) ?
C7 C8 C9 C10 . . . . -1.1(3) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C8 C9 C10 C17 . . . . -178.7(2) ?
C9 C10 C11 C6 . . . . 1.7(3) ?
C9 C10 C11 C12 . . . . -178.40(19) ?
C9 C10 C17 C16 . . . . 177.4(2) ?
C10 C11 C12 C13 . . . . -177.94(19) ?
C10 C11 C12 C15 . . . . 1.4(3) ?
C11 C6 C7 C2 . . . . -176.30(17) ?
C11 C6 C7 C8 . . . . 1.0(3) ?
C11 C10 C17 C16 . . . . -1.3(4) ?
C11 C12 C13 C14 . . . . -0.4(3) ?
C11 C12 C15 C16 . . . . -2.3(3) ?
C12 C13 C14 C5 . . . . -1.3(3) ?
C12 C15 C16 C17 . . . . 1.3(4) ?
C13 C12 C15 C16 . . . . 177.1(2) ?
C14 C5 C6 C7 . . . . -179.52(16) ?
C14 C5 C6 C11 . . . . 0.3(3) ?
C15 C12 C13 C14 . . . . -179.7(2) ?
C15 C16 C17 C10 . . . . 0.5(4) ?
C17 C10 C11 C6 . . . . -179.6(2) ?
C17 C10 C11 C12 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . -170.08(16) ?
C18 C19 C24 C23 . . . . 168.60(15) ?
C18 C19 C24 C25 . . . . -12.7(3) ?
C19 C20 C21 C22 . . . . 0.6(3) ?
C19 C24 C25 C26 . . . . 179.09(16) ?
C20 C19 C24 C23 . . . . -6.3(2) ?
C20 C19 C24 C25 . . . . 172.45(16) ?
C20 C21 C22 C23 . . . . -4.9(3) ?
C20 C21 C22 C34 . . . . 174.44(17) ?
C21 C22 C23 C24 . . . . 3.6(2) ?
C21 C22 C23 C28 . . . . -177.99(16) ?
C21 C22 C34 C33 . . . . 179.60(18) ?
C22 C23 C24 C19 . . . . 1.9(2) ?
C22 C23 C24 C25 . . . . -176.86(15) ?
C22 C23 C28 C27 . . . . 178.38(15) ?
C22 C23 C28 C29 . . . . -2.4(2) ?
C23 C22 C34 C33 . . . . -1.0(3) ?
C23 C24 C25 C26 . . . . -2.2(2) ?
C23 C28 C29 C30 . . . . -179.02(17) ?
C23 C28 C29 C33 . . . . 0.6(3) ?
C24 C19 C20 C21 . . . . 5.2(3) ?
C24 C23 C28 C27 . . . . -3.2(2) ?
C24 C23 C28 C29 . . . . 175.97(16) ?
C24 C25 C26 C27 . . . . -2.0(3) ?
C25 C26 C27 C28 . . . . 3.7(3) ?
C25 C26 C27 C32 . . . . -176.59(17) ?
C26 C27 C28 C23 . . . . -1.0(2) ?
C26 C27 C28 C29 . . . . 179.83(16) ?
C26 C27 C32 C31 . . . . 179.91(18) ?
C27 C28 C29 C30 . . . . 0.2(3) ?
C27 C28 C29 C33 . . . . 179.83(16) ?
C28 C23 C24 C19 . . . . -176.43(15) ?
C28 C23 C24 C25 . . . . 4.8(2) ?
C28 C27 C32 C31 . . . . -0.3(3) ?
C28 C29 C30 C31 . . . . -0.2(3) ?
C28 C29 C33 C34 . . . . 1.0(3) ?
C29 C30 C31 C32 . . . . -0.1(3) ?
C29 C33 C34 C22 . . . . -0.8(3) ?
C30 C29 C33 C34 . . . . -179.34(19) ?
C30 C31 C32 C27 . . . . 0.4(3) ?
C32 C27 C28 C23 . . . . 179.27(16) ?
C32 C27 C28 C29 . . . . 0.1(3) ?
C33 C29 C30 C31 . . . . -179.79(19) ?
C34 C22 C23 C24 . . . . -175.77(16) ?
C34 C22 C23 C28 . . . . 2.6(2) ?
C35 S3 O5 Cu1 . . . . 84.29(13) ?
C36 S3 O5 Cu1 . . . . -173.01(10) ?