#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:02:15 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707173
loop_
_publ_author_name
'Li, Jia-Ming'
'Xu, Tian-Yang'
'Zhao, Ya-Li'
'Hu, Xing-Liang'
'He, Kun-Huan'
_publ_section_title
;
Two 6/10-connected Cu12S6 cluster-based organic
frameworks: crystal structure and proton conduction.
;
_journal_issue 21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 7484
_journal_page_last 7495
_journal_paper_doi 10.1039/d1dt00782c
_journal_volume 50
_journal_year 2021
_chemical_formula_moiety 'C18 H44 Cu12 O22 S12, 6(H2 O)'
_chemical_formula_sum 'C18 H56 Cu12 O28 S12'
_chemical_formula_weight 1867.82
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_date 2021-04-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-01 deposited with the CCDC. 2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha 72.310(5)
_cell_angle_beta 82.128(4)
_cell_angle_gamma 60.367(7)
_cell_formula_units_Z 2
_cell_length_a 12.4249(7)
_cell_length_b 12.5351(9)
_cell_length_c 19.7599(9)
_cell_measurement_reflns_used 9165
_cell_measurement_temperature 298.15
_cell_measurement_theta_max 32.8740
_cell_measurement_theta_min 2.4150
_cell_volume 2548.2(3)
_computing_cell_refinement 'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection 'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction 'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 298.15
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 75.00 109.00 1.00 12.50 -- 30.00 54.00 0.00 34
2 \w -73.00 33.00 1.00 12.50 -- 30.00 54.00-120.00 106
3 \w -73.00 32.00 1.00 12.50 -- 30.00 54.00 120.00 105
4 \w -73.00 33.00 1.00 12.50 -- 30.00 54.00 0.00 106
;
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Mini (ROW)'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0397161000
_diffrn_orient_matrix_UB_12 0.0101900000
_diffrn_orient_matrix_UB_13 0.0294710000
_diffrn_orient_matrix_UB_21 -0.0504526000
_diffrn_orient_matrix_UB_22 0.0164641000
_diffrn_orient_matrix_UB_23 -0.0212348000
_diffrn_orient_matrix_UB_31 0.0138473000
_diffrn_orient_matrix_UB_32 -0.0648677000
_diffrn_orient_matrix_UB_33 0.0100256000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0188
_diffrn_reflns_av_unetI/netI 0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 14516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 25.099
_diffrn_reflns_theta_max 25.099
_diffrn_reflns_theta_min 2.515
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 5.470
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.43701
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour red
_exptl_crystal_colour_primary red
_exptl_crystal_density_diffrn 2.434
_exptl_crystal_description block
_exptl_crystal_F_000 1856
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_refine_diff_density_max 1.721
_refine_diff_density_min -1.418
_refine_diff_density_rms 0.112
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.019
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 636
_refine_ls_number_reflns 9038
_refine_ls_number_restraints 18
_refine_ls_restrained_S_all 1.022
_refine_ls_R_factor_all 0.0420
_refine_ls_R_factor_gt 0.0337
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+6.2410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0841
_refine_ls_wR_factor_ref 0.0884
_reflns_Friedel_coverage 0.000
_reflns_number_gt 7634
_reflns_number_total 9038
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1dt00782c2.cif
_cod_data_source_block 190108d
_cod_depositor_comments
'Adding full bibliography for 7707172--7707173.cif.'
_cod_database_code 7707173
_shelx_shelxl_version_number 2018/3
_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_max 0.494
_shelx_estimated_absorpt_t_min 0.342
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All O(H,H) groups
2. Restrained distances
S12-O16 = S12-O17 = S12-O18 = S12A-O16A = S12A-O17A = S12A-O18A
1.46 with sigma of 0.02
C18-S12 = C18A-S12A = C3-S2 = C3A-S2
1.78 with sigma of 0.02
C1-S1 = C1A-S1
1.83 with sigma of 0.02
C17-C18 = C17-C18A = C1-C2 = C2-C3 = C1A-C2A = C2A-C3A
1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O1) = Uanis(O3)
Uanis(O24) = Uanis(O25)
Uanis(C18) = Uanis(C18A)
Uanis(O17) = Uanis(O17A)
Uanis(O18) = Uanis(O18A)
Uanis(S12) = Uanis(S12A)
Uanis(O16) = Uanis(O16A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
4. Others
Sof(H17C)=Sof(H17D)=Sof(S12A)=Sof(O16A)=Sof(O17A)=Sof(C18A)=Sof(H18C)=
Sof(H18D)=Sof(O18A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
Sof(S12)=Sof(O18)=Sof(O17)=Sof(O16)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H17A)=
Sof(H17B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2A)=
Sof(H2B)=FVAR(1)
5.a Riding coordinates:
O22(H22A,H22B), O21(H21A,H21B), O26(H26A,H26B), O19(H19A,H19B), O27(H27A,
H27B), O25(H25A,H25B), O28(H28A,H28B), O24(H24A,H24B)
5.b Free rotating group:
O23(H23A,H23B)
5.c Rotating group:
O20(H20A,H20B)
5.d Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C18(H18A,H18B), C15(H15A,H15B), C9(H9A,H9B), C8(H8A,H8B),
C12(H12A,H12B), C6(H6A,H6B), C4(H4A,H4B), C10(H10A,H10B), C16(H16A,H16B),
C17(H17C,H17D), C17(H17A,H17B), C7(H7A,H7B), C13(H13A,H13B), C5(H5A,H5B),
C1(H1A,H1B), C11(H11A,H11B), C3(H3A,H3B), C2(H2A,H2B), C18A(H18C,H18D),
C2A(H2AA,H2AB), C3A(H3AA,H3AB), C1A(H1AA,H1AB)
;
_shelx_res_file
;
TITL 190108d_a.res in P-1
190108d.res
created by SHELXL-2018/3 at 17:32:47 on 01-Apr-2021
REM Old TITL 190108D in P-1 #2
REM SHELXT solution in P-1
REM R1 0.265, Rweak 0.007, Alpha 0.042, Orientation as input
REM Formula found by SHELXT: C21 N15 O22 Cu12
CELL 0.71073 12.424903 12.535056 19.75986 72.3098 82.1278 60.3667
ZERR 2 0.000736 0.000866 0.000931 0.0051 0.0044 0.0067
LATT 1
SFAC C H Cu O S
UNIT 36 112 24 56 24
EQIV $1 1-X,-Y,1-Z
EQIV $2 1+X,-1+Y,+Z
EQIV $3 -X,2-Y,1-Z
EQIV $4 -1+X,1+Y,+Z
EQIV $5 1-X,1-Y,-Z
EQIV $6 -X,1-Y,1-Z
EQIV $7 -1+X,+Y,+Z
EQIV $8 1-X,1-Y,1-Z
DFIX 1.46 S12 O16 S12 O17 S12 O18 S12A O16A S12A O17A S12A O18A
EADP C1 C2 C3
EADP O1 O3
EADP O24 O25
EADP C18 C18A
EADP O17 O17A
DFIX 1.78 C18 S12 C18A S12A C3 S2 C3A S2
DFIX 1.83 C1 S1 C1A S1
DFIX 1.53 C17 C18 C17 C18A C1 C2 C2 C3 C1A C2A C2A C3A
EADP O18 O18A
EADP S12 S12A
EADP O16 O16A
EADP C1 C1A
EADP C2 C2A
EADP C3 C3A
L.S. 5
PLAN 10
SIZE 0.25 0.2 0.15
TEMP 25
CONF
HTAB O22 O26
HTAB O22 O27
HTAB O21 O23_$1
HTAB O21 O24
HTAB O23 O8_$1
HTAB O23 O3_$2
HTAB O26 O17
HTAB O26 O17A
HTAB O20 O23
HTAB O19 O26_$3
HTAB O27 O2
HTAB O27 O28
HTAB O25 O9
HTAB O28 O9_$4
HTAB O24 O13_$5
HTAB O24 O25
HTAB C6 O3_$6
HTAB O28 O12_$7
HTAB O26 O14
HTAB O20 O22_$8
HTAB O19 O21_$6
BOND $H
LIST 6
MORE -1
fmap 2
acta
OMIT 0 50.2
OMIT -1 0 1
OMIT 0 0 2
OMIT 1 0 1
OMIT -1 -1 1
OMIT 0 -1 1
OMIT 0 1 2
REM
REM
REM
WGHT 0.039700 6.241000
FVAR 0.21618 0.91029
CU10 3 0.761261 0.684030 -0.015149 11.00000 0.02739 0.02154 =
0.01864 -0.00666 -0.00058 -0.01558
CU3 3 0.268586 0.679019 0.491984 11.00000 0.02612 0.02015 =
0.01764 -0.00707 -0.00059 -0.01469
CU7 3 0.597508 0.422306 0.384202 11.00000 0.02380 0.01553 =
0.02387 -0.00280 -0.00210 -0.01047
CU4 3 0.278401 0.457727 0.559822 11.00000 0.03459 0.02141 =
0.01815 0.00094 -0.00723 -0.01655
CU9 3 0.375657 0.638695 0.369447 11.00000 0.02147 0.02794 =
0.01997 -0.00515 0.00248 -0.01434
CU6 3 0.428319 0.345562 0.431322 11.00000 0.01921 0.02182 =
0.03155 -0.00963 0.00387 -0.01099
CU11 3 0.786856 1.453849 0.060890 11.00000 0.03465 0.02386 =
0.01717 0.00217 -0.00861 -0.01791
CU8 3 0.124268 0.375778 0.139772 11.00000 0.02041 0.03042 =
0.01970 -0.00135 0.00025 -0.01427
CU2 3 0.099332 0.423340 0.897566 11.00000 0.02278 0.01733 =
0.02921 -0.00083 -0.00592 -0.01058
CU12 3 0.934865 1.337906 -0.057340 11.00000 0.01889 0.02223 =
0.03304 -0.00746 0.00253 -0.01072
CU5 3 0.548796 0.222206 0.582866 11.00000 0.03743 0.02579 =
0.02100 -0.00989 0.00561 -0.01656
CU1 3 -0.055917 0.790357 0.908869 11.00000 0.04569 0.02803 =
0.03165 -0.01001 0.00398 -0.01443
S9 5 0.565343 0.618781 0.363385 11.00000 0.02117 0.01678 =
0.01039 -0.00229 0.00035 -0.01215
S11 5 0.278110 0.538966 0.439413 11.00000 0.01620 0.01487 =
0.01314 -0.00417 -0.00262 -0.00854
S5 5 0.222011 0.466627 0.059398 11.00000 0.01567 0.01731 =
0.01132 -0.00341 -0.00208 -0.00939
S3 5 0.374261 -0.247737 0.525923 11.00000 0.01838 0.01183 =
0.01555 -0.00432 -0.00063 -0.00835
S6 5 0.549921 0.305922 0.276677 11.00000 0.02092 0.02383 =
0.01291 -0.00426 -0.00166 -0.01270
S1 5 0.058539 0.624936 0.861436 11.00000 0.02182 0.01871 =
0.01161 -0.00112 -0.00075 -0.01371
S7 5 0.867619 0.757129 0.018988 11.00000 0.01931 0.01370 =
0.02244 -0.00592 -0.00111 -0.00934
S10 5 0.531767 0.718253 0.074250 11.00000 0.01898 0.03467 =
0.01389 -0.00555 0.00189 -0.01266
S4 5 0.318318 0.201412 0.550462 11.00000 0.02091 0.01422 =
0.01973 -0.00638 0.00387 -0.01158
S8 5 0.824516 1.190547 0.057574 11.00000 0.02319 0.01624 =
0.02225 -0.00762 0.00383 -0.01365
S2 5 0.035289 0.720394 0.579867 11.00000 0.01642 0.03007 =
0.02418 -0.01098 0.00246 -0.00913
PART 1
S12 5 0.010782 0.599924 0.219700 21.00000 0.01840 0.02473 =
0.01142 -0.00727 0.00015 -0.01201
O18 4 -0.115512 0.634360 0.201761 21.00000 0.01724 0.03586 =
0.01482 -0.01075 0.00147 -0.01417
PART 0
O7 4 0.624367 0.353230 0.296284 11.00000 0.02737 0.04169 =
0.01697 -0.00902 -0.00028 -0.02352
O13 4 0.571345 0.783379 0.009259 11.00000 0.02529 0.03135 =
0.01221 -0.00056 0.00084 -0.00750
O5 4 0.226131 0.314775 0.571417 11.00000 0.03030 0.01882 =
0.03962 -0.01624 0.01347 -0.01533
O2 4 0.077454 0.777304 0.512642 11.00000 0.02646 0.03515 =
0.01467 -0.00673 -0.00107 -0.00500
O8 4 0.446744 0.318355 0.324365 11.00000 0.02976 0.05107 =
0.01724 -0.01201 0.00489 -0.02838
O11 4 0.735273 1.304190 0.079379 11.00000 0.03171 0.02075 =
0.03783 -0.01574 0.01335 -0.01699
PART 1
O17 4 0.055709 0.682008 0.169559 21.00000 0.04174 0.03994 =
0.01764 -0.00785 0.00310 -0.03293
PART 0
O15 4 0.593820 0.581004 0.084312 11.00000 0.04575 0.03719 =
0.03063 -0.01375 0.01402 -0.02670
O22 4 0.258307 0.795538 0.293370 11.00000 0.03167 0.04217 =
0.03252 0.00205 -0.01025 -0.01586
AFIX 3
H22A 2 0.190717 0.837618 0.312490 11.00000 -1.50000
H22B 2 0.237787 0.771288 0.263870 11.00000 -1.50000
AFIX 0
O12 4 0.936005 1.116150 0.102061 11.00000 0.02885 0.02889 =
0.03749 -0.00516 -0.00669 -0.01846
O21 4 0.247261 0.199350 0.205581 11.00000 0.03229 0.03937 =
0.02914 0.00034 -0.00561 -0.01647
AFIX 3
H21A 2 0.318761 0.167740 0.185381 11.00000 -1.50000
H21B 2 0.258821 0.207150 0.243331 11.00000 -1.50000
AFIX 0
O4 4 0.430391 0.131934 0.594276 11.00000 0.03173 0.02558 =
0.03373 -0.00335 -0.00813 -0.01820
O9 4 0.625890 0.176775 0.270629 11.00000 0.03990 0.02612 =
0.04352 -0.01168 -0.00790 -0.00985
PART 1
O16 4 0.097402 0.465291 0.228488 21.00000 0.02496 0.02421 =
0.01928 -0.01004 -0.00198 -0.00802
PART 0
O6 4 0.345070 0.228290 0.474940 11.00000 0.03447 0.02582 =
0.01950 -0.00702 0.00730 -0.02234
AFIX 6
O23 4 0.697057 -0.181906 0.661906 11.00000 0.03472 0.04475 =
0.03609 -0.01717 0.00397 -0.02224
H23A 2 0.764901 -0.222380 0.642368 11.00000 -1.50000
H23B 2 0.646120 -0.206086 0.657364 11.00000 -1.50000
AFIX 0
O10 4 0.852764 1.218789 -0.017938 11.00000 0.03659 0.02737 =
0.02270 -0.00768 0.00648 -0.02388
O14 4 0.399181 0.773949 0.076989 11.00000 0.02192 0.08716 =
0.03159 -0.00935 0.00320 -0.01859
O3 4 -0.094535 0.765655 0.578586 11.00000 0.04411 0.07211 =
0.06640 -0.02382 0.02768 -0.02625
O26 4 0.211033 0.789079 0.167595 11.00000 0.06338 0.10740 =
0.04297 -0.03656 0.01752 -0.06282
AFIX 3
H26A 2 0.148483 0.781809 0.162185 11.00000 -1.50000
H26B 2 0.268543 0.740139 0.145445 11.00000 -1.50000
AFIX 0
C14 1 0.552741 0.674526 0.216404 11.00000 0.04020 0.04799 =
0.01455 -0.00275 0.00162 -0.03111
AFIX 23
H14A 2 0.463764 0.708912 0.220854 11.00000 -1.20000
H14B 2 0.588961 0.584397 0.220030 11.00000 -1.20000
AFIX 0
PART 1
C18 1 0.003393 0.624951 0.303413 21.00000 0.02360 0.03470 =
0.01432 -0.01098 0.00082 -0.01561
AFIX 23
H18A 2 -0.047366 0.715310 0.299576 21.00000 -1.20000
H18B 2 -0.036035 0.580260 0.336413 21.00000 -1.20000
AFIX 0
PART 0
C15 1 0.581654 0.742039 0.144669 11.00000 0.02866 0.03336 =
0.01362 -0.00556 0.00317 -0.01773
AFIX 23
H15A 2 0.670317 0.710998 0.141530 11.00000 -1.20000
H15B 2 0.541742 0.832755 0.140305 11.00000 -1.20000
AFIX 0
O1 4 0.106540 0.583775 0.599302 11.00000 0.04411 0.07211 =
0.06640 -0.02382 0.02768 -0.02625
C9 1 0.488362 0.404226 0.191591 11.00000 0.02404 0.02880 =
0.01435 0.00059 -0.00654 -0.01583
AFIX 23
H9A 2 0.449204 0.492738 0.192232 11.00000 -1.20000
H9B 2 0.555657 0.390321 0.158140 11.00000 -1.20000
AFIX 0
C8 1 0.394754 0.380892 0.165864 11.00000 0.02770 0.03548 =
0.01914 -0.00139 -0.00727 -0.02090
AFIX 23
H8A 2 0.427918 0.290095 0.172789 11.00000 -1.20000
H8B 2 0.319777 0.410666 0.193255 11.00000 -1.20000
AFIX 0
C12 1 0.754599 1.093117 0.070719 11.00000 0.02213 0.01631 =
0.02329 -0.00655 0.00262 -0.01290
AFIX 23
H12A 2 0.739771 1.066213 0.120954 11.00000 -1.20000
H12B 2 0.675251 1.142023 0.045869 11.00000 -1.20000
AFIX 0
C6 1 0.253010 0.099727 0.566024 11.00000 0.01810 0.01627 =
0.02265 -0.00656 0.00487 -0.01098
AFIX 23
H6A 2 0.237927 0.074958 0.616397 11.00000 -1.20000
H6B 2 0.174037 0.145317 0.540981 11.00000 -1.20000
AFIX 0
O20 4 0.666447 0.053783 0.654622 11.00000 0.10699 0.03668 =
0.08362 0.01919 -0.06451 -0.04005
AFIX 7
H20A 2 0.633275 0.001433 0.670802 11.00000 -1.50000
H20B 2 0.683547 0.067653 0.692839 11.00000 -1.50000
AFIX 0
C4 1 0.274018 -0.099559 0.551448 11.00000 0.01600 0.01409 =
0.02506 -0.00877 0.00258 -0.00848
AFIX 23
H4A 2 0.198548 -0.050587 0.522833 11.00000 -1.20000
H4B 2 0.251520 -0.120065 0.600849 11.00000 -1.20000
AFIX 0
O19 4 -0.182112 0.962315 0.844997 11.00000 0.11132 0.03621 =
0.08733 0.02057 -0.06582 -0.03778
AFIX 3
H19A 2 -0.189922 1.035165 0.841267 11.00000 -1.50000
H19B 2 -0.237732 0.977595 0.817307 11.00000 -1.50000
AFIX 0
C10 1 0.771456 0.897824 0.052382 11.00000 0.02063 0.01649 =
0.03072 -0.01111 0.00299 -0.00878
AFIX 23
H10A 2 0.693102 0.949964 0.026478 11.00000 -1.20000
H10B 2 0.754331 0.870541 0.102189 11.00000 -1.20000
AFIX 0
O27 4 0.053230 0.914710 0.362419 11.00000 0.06762 0.07000 =
0.04615 -0.00080 0.00147 0.00511
AFIX 3
H27A 2 -0.005690 0.942890 0.333499 11.00000 -1.50000
H27B 2 0.028610 0.898490 0.404759 11.00000 -1.50000
AFIX 0
C16 1 0.126348 0.582957 0.407172 11.00000 0.01782 0.03916 =
0.01889 -0.01233 -0.00024 -0.01548
AFIX 23
H16A 2 0.098121 0.524775 0.437277 11.00000 -1.20000
H16B 2 0.067365 0.668286 0.410593 11.00000 -1.20000
AFIX 0
C17 1 0.129574 0.579315 0.332373 11.00000 0.02558 0.05379 =
0.02017 -0.01423 -0.00040 -0.02230
PART 2
AFIX 23
H17C 2 0.190473 0.495292 0.327811 -21.00000 -1.20000
H17D 2 0.152296 0.641284 0.301205 -21.00000 -1.20000
AFIX 23
PART 1
H17A 2 0.183841 0.492511 0.329712 21.00000 -1.20000
H17B 2 0.163993 0.632325 0.302924 21.00000 -1.20000
AFIX 0
PART 0
C7 1 0.364804 0.449917 0.088384 11.00000 0.02251 0.03856 =
0.01559 -0.00589 -0.00328 -0.02053
AFIX 23
H7A 2 0.433007 0.403771 0.060353 11.00000 -1.20000
H7B 2 0.356633 0.534096 0.079500 11.00000 -1.20000
AFIX 0
C13 1 0.601874 0.690240 0.274799 11.00000 0.04655 0.04359 =
0.01347 -0.00418 0.00628 -0.03609
AFIX 23
H13A 2 0.569021 0.780691 0.268920 11.00000 -1.20000
H13B 2 0.691171 0.652683 0.270824 11.00000 -1.20000
AFIX 0
C5 1 0.337920 -0.020177 0.541392 11.00000 0.02065 0.01475 =
0.02670 -0.00962 0.00460 -0.01019
AFIX 23
H5A 2 0.357299 0.003924 0.491682 11.00000 -1.20000
H5B 2 0.414833 -0.069592 0.568702 11.00000 -1.20000
AFIX 0
PART 1
C1 1 0.108736 0.662867 0.770478 21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H1A 2 0.157433 0.704691 0.768945 21.00000 -1.20000
H1B 2 0.163460 0.583130 0.758732 21.00000 -1.20000
AFIX 0
PART 0
O25 4 0.590677 -0.011338 0.248730 11.00000 0.11409 0.06353 =
0.05243 -0.00539 -0.00712 -0.04416
AFIX 3
H25A 2 0.612827 0.037482 0.257401 11.00000 -1.50000
H25B 2 0.562107 -0.038498 0.287790 11.00000 -1.50000
AFIX 0
O28 4 -0.114530 1.025833 0.256386 11.00000 0.04500 0.13367 =
0.05084 -0.00218 -0.00079 -0.01576
AFIX 3
H28A 2 -0.193180 1.065693 0.256546 11.00000 -1.50000
H28B 2 -0.089910 1.024953 0.214156 11.00000 -1.50000
AFIX 0
C11 1 0.836072 0.975507 0.043819 11.00000 0.02170 0.02118 =
0.03466 -0.01327 0.00628 -0.01417
AFIX 23
H11A 2 0.854217 1.001943 -0.005892 11.00000 -1.20000
H11B 2 0.913830 0.923907 0.070327 11.00000 -1.20000
AFIX 0
PART 1
C3 1 0.062723 0.776238 0.642867 21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H3A 2 0.151282 0.743607 0.646227 21.00000 -1.20000
H3B 2 0.024504 0.868536 0.625980 21.00000 -1.20000
AFIX 0
C2 1 0.015801 0.740855 0.716518 21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H2A 2 -0.042279 0.818758 0.729281 21.00000 -1.20000
H2B 2 -0.029286 0.696679 0.715178 21.00000 -1.20000
AFIX 0
PART 2
S12A 5 -0.045607 0.688156 0.220995 -21.00000 0.01840 0.02473 =
0.01142 -0.00727 0.00015 -0.01201
O16A 4 -0.113945 0.821462 0.221346 -21.00000 0.02496 0.02421 =
0.01928 -0.01004 -0.00198 -0.00802
O17A 4 0.057287 0.662054 0.171647 -21.00000 0.04174 0.03994 =
0.01764 -0.00785 0.00310 -0.03293
C18A 1 0.000707 0.610429 0.311828 -21.00000 0.02360 0.03470 =
0.01432 -0.01098 0.00082 -0.01561
AFIX 23
H18C 2 -0.059526 0.663842 0.340221 -21.00000 -1.20000
H18D 2 -0.003122 0.531280 0.324892 -21.00000 -1.20000
AFIX 0
O18A 4 -0.093569 0.629387 0.188793 -21.00000 0.01724 0.03586 =
0.01482 -0.01075 0.00147 -0.01417
PART 0
O24 4 0.446554 0.059267 0.134435 11.00000 0.11409 0.06353 =
0.05243 -0.00539 -0.00712 -0.04416
AFIX 3
H24A 2 0.504704 0.028217 0.164365 11.00000 -1.50000
H24B 2 0.470364 0.095717 0.096485 11.00000 -1.50000
AFIX 0
PART 2
C2A 1 0.075090 0.650688 0.716538 -21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H2AA 2 0.128909 0.560865 0.719978 -21.00000 -1.20000
H2AB 2 -0.010634 0.668994 0.718585 -21.00000 -1.20000
AFIX 0
C3A 1 0.100750 0.738653 0.647717 -21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H3AA 2 0.188775 0.709301 0.641064 -21.00000 -1.20000
H3AB 2 0.059839 0.826734 0.649374 -21.00000 -1.20000
AFIX 0
C1A 1 0.107835 0.693034 0.776600 -21.00000 0.05479 0.09465 =
0.01383 0.00099 0.00270 -0.05489
AFIX 23
H1AA 2 0.065472 0.785356 0.766077 -21.00000 -1.20000
H1AB 2 0.196267 0.662614 0.777945 -21.00000 -1.20000
AFIX 0
HKLF 4
REM 190108d_a.res in P-1
REM wR2 = 0.0884, GooF = S = 1.019, Restrained GooF = 1.022 for all data
REM R1 = 0.0337 for 7634 Fo > 4sig(Fo) and 0.0420 for all 9038 data
REM 636 parameters refined using 18 restraints
END
WGHT 0.0397 6.1729
REM Highest difference peak 1.721, deepest hole -1.418, 1-sigma level 0.112
Q1 1 0.1462 0.5783 0.6237 11.00000 0.05 1.72
Q2 1 -0.1009 0.8118 0.5717 11.00000 0.05 1.59
Q3 1 -0.0851 0.7090 0.5871 11.00000 0.05 1.48
Q4 1 0.0607 0.5998 0.5778 11.00000 0.05 1.28
Q5 1 0.4647 0.0745 0.1358 11.00000 0.05 1.06
Q6 1 0.2699 0.6980 0.1825 11.00000 0.05 0.83
Q7 1 0.5296 0.0342 0.2555 11.00000 0.05 0.80
Q8 1 0.6658 -0.0564 0.2348 11.00000 0.05 0.75
Q9 1 0.0994 0.6520 0.7545 11.00000 0.05 0.60
Q10 1 0.6330 0.5797 0.1192 11.00000 0.05 0.57
;
_shelx_res_checksum 52043
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.815
_oxdiff_exptl_absorpt_empirical_full_min 0.733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu10 Cu 0.76126(5) 0.68403(5) -0.01515(3) 0.02038(12) Uani 1 1 d . . . . .
Cu3 Cu 0.26859(5) 0.67902(4) 0.49198(2) 0.01909(12) Uani 1 1 d . . . . .
Cu7 Cu 0.59751(5) 0.42231(4) 0.38420(3) 0.02098(12) Uani 1 1 d . . . . .
Cu4 Cu 0.27840(5) 0.45773(5) 0.55982(3) 0.02408(13) Uani 1 1 d . . . . .
Cu9 Cu 0.37566(5) 0.63870(5) 0.36945(3) 0.02260(12) Uani 1 1 d . . . . .
Cu6 Cu 0.42832(5) 0.34556(5) 0.43132(3) 0.02347(12) Uani 1 1 d . . . . .
Cu11 Cu 0.78686(5) 1.45385(5) 0.06089(3) 0.02446(13) Uani 1 1 d . . . . .
Cu8 Cu 0.12427(5) 0.37578(5) 0.13977(3) 0.02397(13) Uani 1 1 d . . . . .
Cu2 Cu 0.09933(5) 0.42334(5) 0.89757(3) 0.02339(12) Uani 1 1 d . . . . .
Cu12 Cu 0.93486(5) 1.33791(5) -0.05734(3) 0.02460(13) Uani 1 1 d . . . . .
Cu5 Cu 0.54880(5) 0.22221(5) 0.58287(3) 0.02712(13) Uani 1 1 d . . . . .
Cu1 Cu -0.05592(6) 0.79036(5) 0.90887(3) 0.03651(15) Uani 1 1 d . . . . .
S9 S 0.56534(9) 0.61878(9) 0.36338(5) 0.01511(19) Uani 1 1 d . . . . .
S11 S 0.27811(8) 0.53897(8) 0.43941(5) 0.01384(19) Uani 1 1 d . . . . .
S5 S 0.22201(8) 0.46663(9) 0.05940(5) 0.01398(19) Uani 1 1 d . . . . .
S3 S 0.37426(9) -0.24774(8) 0.52592(5) 0.01451(19) Uani 1 1 d . . . . .
S6 S 0.54992(9) 0.30592(9) 0.27668(5) 0.0183(2) Uani 1 1 d . . . . .
S1 S 0.05854(9) 0.62494(9) 0.86144(5) 0.0162(2) Uani 1 1 d D . . . .
S7 S 0.86762(9) 0.75713(9) 0.01899(5) 0.0174(2) Uani 1 1 d . . . . .
S10 S 0.53177(9) 0.71825(11) 0.07425(5) 0.0231(2) Uani 1 1 d . . . . .
S4 S 0.31832(9) 0.20141(9) 0.55046(5) 0.0168(2) Uani 1 1 d . . . . .
S8 S 0.82452(9) 1.19055(9) 0.05757(5) 0.0184(2) Uani 1 1 d . . . . .
S2 S 0.03529(9) 0.72039(10) 0.57987(6) 0.0238(2) Uani 1 1 d D . . . .
S12 S 0.01078(10) 0.59992(10) 0.21970(5) 0.0168(3) Uani 0.910(2) 1 d D . P A 1
O18 O -0.1155(5) 0.6344(7) 0.2018(3) 0.0212(11) Uani 0.910(2) 1 d D . P A 1
O7 O 0.6244(3) 0.3532(3) 0.29628(14) 0.0252(7) Uani 1 1 d . . . . .
O13 O 0.5713(3) 0.7834(3) 0.00926(14) 0.0271(7) Uani 1 1 d . . . . .
O5 O 0.2261(3) 0.3148(3) 0.57142(17) 0.0273(7) Uani 1 1 d . . . . .
O2 O 0.0775(3) 0.7773(3) 0.51264(15) 0.0297(7) Uani 1 1 d . . . . .
O8 O 0.4467(3) 0.3184(3) 0.32437(15) 0.0284(7) Uani 1 1 d . . . . .
O11 O 0.7353(3) 1.3042(3) 0.07938(16) 0.0276(7) Uani 1 1 d . . . . .
O17 O 0.0557(11) 0.6820(10) 0.1696(7) 0.0274(16) Uani 0.910(2) 1 d D . P A 1
O15 O 0.5938(3) 0.5810(3) 0.08431(17) 0.0351(8) Uani 1 1 d . . . . .
O22 O 0.2583(3) 0.7955(3) 0.29337(17) 0.0382(8) Uani 1 1 d . . . . .
H22A H 0.190717 0.837618 0.312490 0.057 Uiso 1 1 d R U . . .
H22B H 0.237787 0.771288 0.263870 0.057 Uiso 1 1 d R U . . .
O12 O 0.9360(3) 1.1161(3) 0.10206(17) 0.0299(7) Uani 1 1 d . . . . .
O21 O 0.2473(3) 0.1993(3) 0.20558(17) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.318761 0.167740 0.185381 0.054 Uiso 1 1 d R U . . .
H21B H 0.258821 0.207150 0.243331 0.054 Uiso 1 1 d R U . . .
O4 O 0.4304(3) 0.1319(3) 0.59428(16) 0.0286(7) Uani 1 1 d . . . . .
O9 O 0.6259(3) 0.1768(3) 0.27063(18) 0.0377(8) Uani 1 1 d . . . . .
O16 O 0.0974(3) 0.4653(3) 0.22849(16) 0.0232(7) Uani 0.910(2) 1 d D . P A 1
O6 O 0.3451(3) 0.2283(3) 0.47494(15) 0.0236(6) Uani 1 1 d . . . . .
O23 O 0.6971(3) -0.1819(3) 0.66191(18) 0.0359(8) Uani 1 1 d G . . . .
H23A H 0.764901 -0.222380 0.642368 0.054 Uiso 1 1 d G U . . .
H23B H 0.646120 -0.206086 0.657364 0.054 Uiso 1 1 d G U . . .
O10 O 0.8528(3) 1.2188(3) -0.01794(15) 0.0255(7) Uani 1 1 d . . . . .
O14 O 0.3992(3) 0.7739(4) 0.07699(19) 0.0524(11) Uani 1 1 d . . . . .
O3 O -0.0945(4) 0.7657(4) 0.5786(2) 0.0633(8) Uani 1 1 d . . . . .
O26 O 0.2110(4) 0.7891(5) 0.1676(2) 0.0591(12) Uani 1 1 d . . . . .
H26A H 0.148483 0.781809 0.162185 0.089 Uiso 1 1 d R U . . .
H26B H 0.268543 0.740139 0.145445 0.089 Uiso 1 1 d R U . . .
C14 C 0.5527(5) 0.6745(5) 0.2164(2) 0.0313(10) Uani 1 1 d . . . . .
H14A H 0.463764 0.708912 0.220854 0.038 Uiso 1 1 calc R U . . .
H14B H 0.588961 0.584397 0.220030 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0034(8) 0.6250(15) 0.3034(3) 0.0224(13) Uani 0.910(2) 1 d D . P A 1
H18A H -0.047366 0.715310 0.299576 0.027 Uiso 0.910(2) 1 calc R U P A 1
H18B H -0.036035 0.580260 0.336413 0.027 Uiso 0.910(2) 1 calc R U P A 1
C15 C 0.5817(4) 0.7420(4) 0.1447(2) 0.0245(9) Uani 1 1 d . . . . .
H15A H 0.670317 0.710998 0.141530 0.029 Uiso 1 1 calc R U . . .
H15B H 0.541742 0.832755 0.140305 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1065(4) 0.5838(4) 0.5993(2) 0.0633(8) Uani 1 1 d . . . . .
C9 C 0.4884(4) 0.4042(4) 0.1916(2) 0.0219(9) Uani 1 1 d . . . . .
H9A H 0.449204 0.492738 0.192232 0.026 Uiso 1 1 calc R U . . .
H9B H 0.555657 0.390321 0.158140 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3948(4) 0.3809(4) 0.1659(2) 0.0255(9) Uani 1 1 d . . . . .
H8A H 0.427918 0.290095 0.172789 0.031 Uiso 1 1 calc R U . . .
H8B H 0.319777 0.410666 0.193255 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7546(4) 1.0931(4) 0.0707(2) 0.0189(8) Uani 1 1 d . . . . .
H12A H 0.739771 1.066213 0.120954 0.023 Uiso 1 1 calc R U . . .
H12B H 0.675251 1.142023 0.045869 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2530(4) 0.0997(4) 0.5660(2) 0.0180(8) Uani 1 1 d . . . . .
H6A H 0.237927 0.074958 0.616397 0.022 Uiso 1 1 calc R U . . .
H6B H 0.174037 0.145317 0.540981 0.022 Uiso 1 1 calc R U . . .
O20 O 0.6664(5) 0.0538(4) 0.6546(3) 0.0750(16) Uani 1 1 d . . . . .
H20A H 0.633275 0.001433 0.670802 0.113 Uiso 1 1 d R U . . .
H20B H 0.683547 0.067653 0.692839 0.113 Uiso 1 1 d R U . . .
C4 C 0.2740(4) -0.0996(3) 0.5514(2) 0.0172(8) Uani 1 1 d . . . . .
H4A H 0.198548 -0.050587 0.522833 0.021 Uiso 1 1 calc R U . . .
H4B H 0.251520 -0.120065 0.600849 0.021 Uiso 1 1 calc R U . . .
O19 O -0.1821(5) 0.9623(4) 0.8450(3) 0.0793(17) Uani 1 1 d . . . . .
H19A H -0.189922 1.035165 0.841267 0.119 Uiso 1 1 d R U . . .
H19B H -0.237732 0.977595 0.817307 0.119 Uiso 1 1 d R U . . .
C10 C 0.7715(4) 0.8978(4) 0.0524(2) 0.0218(9) Uani 1 1 d . . . . .
H10A H 0.693102 0.949964 0.026478 0.026 Uiso 1 1 calc R U . . .
H10B H 0.754331 0.870541 0.102189 0.026 Uiso 1 1 calc R U . . .
O27 O 0.0532(4) 0.9147(4) 0.3624(2) 0.0825(16) Uani 1 1 d . . . . .
H27A H -0.005690 0.942890 0.333499 0.124 Uiso 1 1 d R U . . .
H27B H 0.028610 0.898490 0.404759 0.124 Uiso 1 1 d R U . . .
C16 C 0.1263(4) 0.5830(4) 0.4072(2) 0.0233(9) Uani 1 1 d . . . . .
H16A H 0.098121 0.524775 0.437277 0.028 Uiso 1 1 calc R U . . .
H16B H 0.067365 0.668286 0.410593 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1296(4) 0.5793(5) 0.3324(2) 0.0306(10) Uani 1 1 d D . . . .
H17C H 0.190473 0.495292 0.327811 0.037 Uiso 0.090(2) 1 calc R U P A 2
H17D H 0.152296 0.641284 0.301205 0.037 Uiso 0.090(2) 1 calc R U P A 2
H17A H 0.183841 0.492511 0.329712 0.037 Uiso 0.910(2) 1 calc R U P A 1
H17B H 0.163993 0.632325 0.302924 0.037 Uiso 0.910(2) 1 calc R U P A 1
C7 C 0.3648(4) 0.4499(4) 0.0884(2) 0.0229(9) Uani 1 1 d . . . . .
H7A H 0.433007 0.403771 0.060353 0.027 Uiso 1 1 calc R U . . .
H7B H 0.356633 0.534096 0.079500 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6019(5) 0.6902(5) 0.2748(2) 0.0295(10) Uani 1 1 d . . . . .
H13A H 0.569021 0.780691 0.268920 0.035 Uiso 1 1 calc R U . . .
H13B H 0.691171 0.652683 0.270824 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3379(4) -0.0202(4) 0.5414(2) 0.0194(8) Uani 1 1 d . . . . .
H5A H 0.357299 0.003924 0.491682 0.023 Uiso 1 1 calc R U . . .
H5B H 0.414833 -0.069592 0.568702 0.023 Uiso 1 1 calc R U . . .
C1 C 0.1087(7) 0.6629(8) 0.7705(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H1A H 0.157433 0.704691 0.768945 0.060 Uiso 0.910(2) 1 calc R U P A 1
H1B H 0.163460 0.583130 0.758732 0.060 Uiso 0.910(2) 1 calc R U P A 1
O25 O 0.5907(5) -0.0113(4) 0.2487(2) 0.0777(11) Uani 1 1 d . . . . .
H25A H 0.612827 0.037482 0.257401 0.117 Uiso 1 1 d R U . . .
H25B H 0.562107 -0.038498 0.287790 0.117 Uiso 1 1 d R U . . .
O28 O -0.1145(4) 1.0258(6) 0.2564(3) 0.0945(19) Uani 1 1 d . . . . .
H28A H -0.193180 1.065693 0.256546 0.142 Uiso 1 1 d R U . . .
H28B H -0.089910 1.024953 0.214156 0.142 Uiso 1 1 d R U . . .
C11 C 0.8361(4) 0.9755(4) 0.0438(2) 0.0233(9) Uani 1 1 d . . . . .
H11A H 0.854217 1.001943 -0.005892 0.028 Uiso 1 1 calc R U . . .
H11B H 0.913830 0.923907 0.070327 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0627(6) 0.7762(7) 0.6429(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H3A H 0.151282 0.743607 0.646227 0.060 Uiso 0.910(2) 1 calc R U P A 1
H3B H 0.024504 0.868536 0.625980 0.060 Uiso 0.910(2) 1 calc R U P A 1
C2 C 0.0158(6) 0.7409(7) 0.7165(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H2A H -0.042279 0.818758 0.729281 0.060 Uiso 0.910(2) 1 calc R U P A 1
H2B H -0.029286 0.696679 0.715178 0.060 Uiso 0.910(2) 1 calc R U P A 1
S12A S -0.0456(10) 0.6882(11) 0.2210(5) 0.0168(3) Uani 0.090(2) 1 d D . P A 2
O16A O -0.114(3) 0.821(2) 0.2213(16) 0.0232(7) Uani 0.090(2) 1 d D . P A 2
O17A O 0.057(12) 0.662(13) 0.172(8) 0.0274(16) Uani 0.090(2) 1 d D . P A 2
C18A C 0.001(7) 0.610(17) 0.312(2) 0.0224(13) Uani 0.090(2) 1 d D . P A 2
H18C H -0.059526 0.663842 0.340221 0.027 Uiso 0.090(2) 1 calc R U P A 2
H18D H -0.003122 0.531280 0.324892 0.027 Uiso 0.090(2) 1 calc R U P A 2
O18A O -0.094(7) 0.629(8) 0.189(4) 0.0212(11) Uani 0.090(2) 1 d D . P A 2
O24 O 0.4466(5) 0.0593(4) 0.1344(2) 0.0777(11) Uani 1 1 d . . . . .
H24A H 0.504704 0.028217 0.164365 0.117 Uiso 1 1 d R U . . .
H24B H 0.470364 0.095717 0.096485 0.117 Uiso 1 1 d R U . . .
C2A C 0.075(7) 0.651(7) 0.717(2) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H2AA H 0.128909 0.560865 0.719978 0.060 Uiso 0.090(2) 1 calc R U P A 2
H2AB H -0.010634 0.668994 0.718585 0.060 Uiso 0.090(2) 1 calc R U P A 2
C3A C 0.101(7) 0.739(8) 0.648(2) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H3AA H 0.188775 0.709301 0.641064 0.060 Uiso 0.090(2) 1 calc R U P A 2
H3AB H 0.059839 0.826734 0.649374 0.060 Uiso 0.090(2) 1 calc R U P A 2
C1A C 0.108(8) 0.693(8) 0.7766(16) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H1AA H 0.065472 0.785356 0.766077 0.060 Uiso 0.090(2) 1 calc R U P A 2
H1AB H 0.196267 0.662614 0.777945 0.060 Uiso 0.090(2) 1 calc R U P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu10 0.0274(3) 0.0215(3) 0.0186(3) -0.0067(2) -0.0006(2) -0.0156(2)
Cu3 0.0261(3) 0.0202(2) 0.0176(2) -0.0071(2) -0.0006(2) -0.0147(2)
Cu7 0.0238(3) 0.0155(2) 0.0239(3) -0.0028(2) -0.0021(2) -0.0105(2)
Cu4 0.0346(3) 0.0214(3) 0.0181(3) 0.0009(2) -0.0072(2) -0.0166(2)
Cu9 0.0215(3) 0.0279(3) 0.0200(3) -0.0052(2) 0.0025(2) -0.0143(2)
Cu6 0.0192(3) 0.0218(3) 0.0316(3) -0.0096(2) 0.0039(2) -0.0110(2)
Cu11 0.0347(3) 0.0239(3) 0.0172(3) 0.0022(2) -0.0086(2) -0.0179(2)
Cu8 0.0204(3) 0.0304(3) 0.0197(3) -0.0014(2) 0.0003(2) -0.0143(2)
Cu2 0.0228(3) 0.0173(2) 0.0292(3) -0.0008(2) -0.0059(2) -0.0106(2)
Cu12 0.0189(3) 0.0222(3) 0.0330(3) -0.0075(2) 0.0025(2) -0.0107(2)
Cu5 0.0374(3) 0.0258(3) 0.0210(3) -0.0099(2) 0.0056(2) -0.0166(3)
Cu1 0.0457(4) 0.0280(3) 0.0316(3) -0.0100(3) 0.0040(3) -0.0144(3)
S9 0.0212(5) 0.0168(4) 0.0104(4) -0.0023(4) 0.0004(4) -0.0121(4)
S11 0.0162(5) 0.0149(4) 0.0131(4) -0.0042(4) -0.0026(3) -0.0085(4)
S5 0.0157(5) 0.0173(4) 0.0113(4) -0.0034(4) -0.0021(3) -0.0094(4)
S3 0.0184(5) 0.0118(4) 0.0155(5) -0.0043(4) -0.0006(4) -0.0083(4)
S6 0.0209(5) 0.0238(5) 0.0129(5) -0.0043(4) -0.0017(4) -0.0127(4)
S1 0.0218(5) 0.0187(5) 0.0116(4) -0.0011(4) -0.0007(4) -0.0137(4)
S7 0.0193(5) 0.0137(4) 0.0224(5) -0.0059(4) -0.0011(4) -0.0093(4)
S10 0.0190(5) 0.0347(6) 0.0139(5) -0.0055(4) 0.0019(4) -0.0127(5)
S4 0.0209(5) 0.0142(4) 0.0197(5) -0.0064(4) 0.0039(4) -0.0116(4)
S8 0.0232(5) 0.0162(4) 0.0222(5) -0.0076(4) 0.0038(4) -0.0137(4)
S2 0.0164(5) 0.0301(5) 0.0242(5) -0.0110(4) 0.0025(4) -0.0091(5)
S12 0.0184(6) 0.0247(6) 0.0114(5) -0.0073(4) 0.0002(4) -0.0120(5)
O18 0.017(3) 0.0359(18) 0.015(3) -0.0108(19) 0.0015(16) -0.014(2)
O7 0.0274(16) 0.0417(18) 0.0170(14) -0.0090(13) -0.0003(12) -0.0235(15)
O13 0.0253(16) 0.0313(16) 0.0122(14) -0.0006(12) 0.0008(12) -0.0075(14)
O5 0.0303(17) 0.0188(14) 0.0396(18) -0.0162(13) 0.0135(14) -0.0153(14)
O2 0.0265(16) 0.0351(17) 0.0147(15) -0.0067(13) -0.0011(12) -0.0050(14)
O8 0.0298(17) 0.051(2) 0.0172(15) -0.0120(14) 0.0049(12) -0.0284(16)
O11 0.0317(17) 0.0208(15) 0.0378(18) -0.0157(13) 0.0134(14) -0.0170(14)
O17 0.0417(19) 0.040(5) 0.0176(19) -0.008(3) 0.0031(15) -0.033(3)
O15 0.046(2) 0.0372(18) 0.0306(18) -0.0138(15) 0.0140(15) -0.0267(17)
O22 0.0317(18) 0.0422(19) 0.0325(18) 0.0020(15) -0.0102(14) -0.0159(16)
O12 0.0289(17) 0.0289(16) 0.0375(18) -0.0052(14) -0.0067(14) -0.0185(14)
O21 0.0323(18) 0.0394(19) 0.0291(18) 0.0003(15) -0.0056(14) -0.0165(16)
O4 0.0317(17) 0.0256(15) 0.0337(17) -0.0034(13) -0.0081(14) -0.0182(14)
O9 0.040(2) 0.0261(16) 0.044(2) -0.0117(15) -0.0079(16) -0.0098(15)
O16 0.0250(17) 0.0242(16) 0.0193(16) -0.0100(13) -0.0020(13) -0.0080(14)
O6 0.0345(17) 0.0258(15) 0.0195(15) -0.0070(12) 0.0073(12) -0.0223(14)
O23 0.0347(19) 0.045(2) 0.0361(19) -0.0172(16) 0.0040(15) -0.0222(17)
O10 0.0366(18) 0.0274(15) 0.0227(15) -0.0077(13) 0.0065(13) -0.0239(15)
O14 0.0219(18) 0.087(3) 0.032(2) -0.009(2) 0.0032(14) -0.019(2)
O3 0.0441(17) 0.072(2) 0.066(2) -0.0238(17) 0.0277(14) -0.0263(16)
O26 0.063(3) 0.107(4) 0.043(2) -0.037(2) 0.0175(19) -0.063(3)
C14 0.040(3) 0.048(3) 0.015(2) -0.003(2) 0.0016(18) -0.031(2)
C18 0.024(2) 0.035(4) 0.014(2) -0.011(3) 0.0008(19) -0.016(2)
C15 0.029(2) 0.033(2) 0.014(2) -0.0056(18) 0.0032(17) -0.018(2)
O1 0.0441(17) 0.072(2) 0.066(2) -0.0238(17) 0.0277(14) -0.0263(16)
C9 0.024(2) 0.029(2) 0.0143(19) 0.0006(17) -0.0065(16) -0.0158(19)
C8 0.028(2) 0.035(2) 0.019(2) -0.0014(18) -0.0073(17) -0.021(2)
C12 0.022(2) 0.0163(19) 0.023(2) -0.0066(16) 0.0026(16) -0.0129(17)
C6 0.018(2) 0.0163(19) 0.023(2) -0.0066(16) 0.0049(16) -0.0110(17)
O20 0.107(4) 0.037(2) 0.084(3) 0.019(2) -0.065(3) -0.040(2)
C4 0.0160(19) 0.0141(18) 0.025(2) -0.0088(16) 0.0026(16) -0.0085(16)
O19 0.111(4) 0.036(2) 0.087(4) 0.021(2) -0.066(3) -0.038(3)
C10 0.021(2) 0.0165(19) 0.031(2) -0.0111(18) 0.0030(17) -0.0088(17)
O27 0.068(3) 0.070(3) 0.046(3) -0.001(2) 0.001(2) 0.005(3)
C16 0.018(2) 0.039(2) 0.019(2) -0.0123(19) -0.0002(16) -0.015(2)
C17 0.026(2) 0.054(3) 0.020(2) -0.014(2) -0.0004(18) -0.022(2)
C7 0.023(2) 0.039(2) 0.016(2) -0.0059(18) -0.0033(16) -0.021(2)
C13 0.047(3) 0.044(3) 0.013(2) -0.0042(19) 0.0063(19) -0.036(2)
C5 0.021(2) 0.0148(18) 0.027(2) -0.0096(17) 0.0046(17) -0.0102(17)
C1 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(2)
O25 0.114(3) 0.064(2) 0.052(2) -0.0054(16) -0.0071(19) -0.044(2)
O28 0.045(3) 0.134(5) 0.051(3) -0.002(3) -0.001(2) -0.016(3)
C11 0.022(2) 0.021(2) 0.035(2) -0.0133(19) 0.0063(18) -0.0142(18)
C3 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(2)
C2 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(2)
S12A 0.0184(6) 0.0247(6) 0.0114(5) -0.0073(4) 0.0002(4) -0.0120(5)
O16A 0.0250(17) 0.0242(16) 0.0193(16) -0.0100(13) -0.0020(13) -0.0080(14)
O17A 0.0417(19) 0.040(5) 0.0176(19) -0.008(3) 0.0031(15) -0.033(3)
C18A 0.024(2) 0.035(4) 0.014(2) -0.011(3) 0.0008(19) -0.016(2)
O18A 0.017(3) 0.0359(18) 0.015(3) -0.0108(19) 0.0015(16) -0.014(2)
O24 0.114(3) 0.064(2) 0.052(2) -0.0054(16) -0.0071(19) -0.044(2)
C2A 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(2)
C3A 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(2)
C1A 0.055(2) 0.095(3) 0.0138(15) 0.0010(18) 0.0027(15) -0.055(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'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu11 Cu10 Cu8 99.42(2) 1_545 2_665 ?
Cu2 Cu10 Cu11 64.911(19) 2_666 1_545 ?
Cu2 Cu10 Cu8 118.05(2) 2_666 2_665 ?
S5 Cu10 Cu11 54.07(3) 2_665 1_545 ?
S5 Cu10 Cu8 51.76(3) 2_665 2_665 ?
S5 Cu10 Cu2 109.75(3) 2_665 2_666 ?
S7 Cu10 Cu11 118.36(3) . 1_545 ?
S7 Cu10 Cu8 103.83(3) . 2_665 ?
S7 Cu10 Cu2 53.68(3) . 2_666 ?
S7 Cu10 S5 143.84(4) . 2_665 ?
O13 Cu10 Cu11 93.76(8) . 1_545 ?
O13 Cu10 Cu8 131.04(8) . 2_665 ?
O13 Cu10 Cu2 110.29(8) . 2_666 ?
O13 Cu10 S5 105.30(9) . 2_665 ?
O13 Cu10 S7 110.65(9) . . ?
Cu4 Cu3 Cu7 70.482(19) . 2_666 ?
Cu4 Cu3 Cu9 102.32(2) . . ?
Cu9 Cu3 Cu7 122.03(2) . 2_666 ?
S11 Cu3 Cu7 116.39(3) . 2_666 ?
S11 Cu3 Cu4 55.11(3) . . ?
S11 Cu3 Cu9 52.99(3) . . ?
S3 Cu3 Cu7 53.17(3) 1_565 2_666 ?
S3 Cu3 Cu4 123.20(3) 1_565 . ?
S3 Cu3 Cu9 101.41(3) 1_565 . ?
S3 Cu3 S11 145.44(4) 1_565 . ?
O2 Cu3 Cu7 109.74(8) . 2_666 ?
O2 Cu3 Cu4 91.03(9) . . ?
O2 Cu3 Cu9 128.11(8) . . ?
O2 Cu3 S11 102.11(9) . . ?
O2 Cu3 S3 112.42(9) . 1_565 ?
Cu9 Cu7 Cu3 119.30(2) . 2_666 ?
Cu6 Cu7 Cu3 98.14(2) . 2_666 ?
Cu6 Cu7 Cu9 74.08(2) . . ?
S9 Cu7 Cu3 97.24(3) . 2_666 ?
S9 Cu7 Cu9 52.75(3) . . ?
S9 Cu7 Cu6 125.29(3) . . ?
S9 Cu7 S3 141.81(4) . 2_656 ?
S3 Cu7 Cu3 51.02(3) 2_656 2_666 ?
S3 Cu7 Cu9 119.15(3) 2_656 . ?
S3 Cu7 Cu6 54.30(3) 2_656 . ?
O7 Cu7 Cu3 131.36(9) . 2_666 ?
O7 Cu7 Cu9 109.02(8) . . ?
O7 Cu7 Cu6 89.38(8) . . ?
O7 Cu7 S9 117.06(9) . . ?
O7 Cu7 S3 100.99(9) . 2_656 ?
S9 Cu4 Cu3 98.93(3) 2_666 . ?
S9 Cu4 S11 126.82(4) 2_666 . ?
S11 Cu4 Cu3 53.71(3) . . ?
O5 Cu4 Cu3 151.52(9) . . ?
O5 Cu4 S9 109.13(9) . 2_666 ?
O5 Cu4 S11 103.21(9) . . ?
O5 Cu4 O1 94.16(14) . . ?
O1 Cu4 Cu3 80.19(12) . . ?
O1 Cu4 S9 110.34(13) . 2_666 ?
O1 Cu4 S11 108.06(13) . . ?
Cu3 Cu9 Cu7 114.06(2) . . ?
Cu3 Cu9 Cu5 69.60(2) . 2_666 ?
Cu7 Cu9 Cu5 97.47(2) . 2_666 ?
S9 Cu9 Cu3 111.68(3) . . ?
S9 Cu9 Cu7 51.70(3) . . ?
S9 Cu9 Cu5 52.87(3) . 2_666 ?
S11 Cu9 Cu3 53.86(3) . . ?
S11 Cu9 Cu7 93.82(3) . . ?
S11 Cu9 Cu5 121.83(3) . 2_666 ?
S11 Cu9 S9 136.70(4) . . ?
O22 Cu9 Cu3 104.38(10) . . ?
O22 Cu9 Cu7 141.47(10) . . ?
O22 Cu9 Cu5 93.19(10) . 2_666 ?
O22 Cu9 S9 111.67(10) . . ?
O22 Cu9 S11 111.54(10) . . ?
S11 Cu6 Cu7 94.42(3) . . ?
S11 Cu6 S3 125.00(4) . 2_656 ?
S3 Cu6 Cu7 53.67(3) 2_656 . ?
O8 Cu6 Cu7 83.01(8) . . ?
O8 Cu6 S11 114.15(9) . . ?
O8 Cu6 S3 105.48(8) . 2_656 ?
O6 Cu6 Cu7 161.93(8) . . ?
O6 Cu6 S11 102.86(9) . . ?
O6 Cu6 S3 110.55(9) . 2_656 ?
O6 Cu6 O8 94.53(11) . . ?
Cu10 Cu11 Cu2 57.026(18) 1_565 2_676 ?
Cu10 Cu11 Cu12 90.54(2) 1_565 . ?
Cu2 Cu11 Cu12 109.21(2) 2_676 . ?
S5 Cu11 Cu10 52.27(3) 2_675 1_565 ?
S5 Cu11 Cu2 101.41(3) 2_675 2_676 ?
S5 Cu11 Cu12 47.46(3) 2_675 . ?
S1 Cu11 Cu10 104.71(3) 2_676 1_565 ?
S1 Cu11 Cu2 49.26(3) 2_676 2_676 ?
S1 Cu11 Cu12 99.31(3) 2_676 . ?
S1 Cu11 S5 130.48(4) 2_676 2_675 ?
O11 Cu11 Cu10 149.67(9) . 1_565 ?
O11 Cu11 Cu2 152.82(9) . 2_676 ?
O11 Cu11 Cu12 82.05(8) . . ?
O11 Cu11 S5 104.12(9) . 2_675 ?
O11 Cu11 S1 105.50(9) . 2_676 ?
O11 Cu11 O15 87.76(11) . 1_565 ?
O15 Cu11 Cu10 78.91(8) 1_565 1_565 ?
O15 Cu11 Cu2 97.56(9) 1_565 2_676 ?
O15 Cu11 Cu12 139.48(9) 1_565 . ?
O15 Cu11 S5 98.63(9) 1_565 2_675 ?
O15 Cu11 S1 121.19(9) 1_565 2_676 ?
Cu10 Cu8 Cu1 65.879(19) 2_665 2_566 ?
Cu2 Cu8 Cu10 106.78(2) 2_566 2_665 ?
Cu2 Cu8 Cu1 91.34(2) 2_566 2_566 ?
S5 Cu8 Cu10 51.08(3) . 2_665 ?
S5 Cu8 Cu2 93.60(3) . 2_566 ?
S5 Cu8 Cu1 115.34(3) . 2_566 ?
S5 Cu8 S1 133.63(4) . 2_566 ?
S5 Cu8 O16 101.33(9) . . ?
S1 Cu8 Cu10 104.19(3) 2_566 2_665 ?
S1 Cu8 Cu2 52.38(3) 2_566 2_566 ?
S1 Cu8 Cu1 47.84(3) 2_566 2_566 ?
O21 Cu8 Cu10 93.90(10) . 2_665 ?
O21 Cu8 Cu2 153.49(10) . 2_566 ?
O21 Cu8 Cu1 81.98(9) . 2_566 ?
O21 Cu8 S5 112.49(10) . . ?
O21 Cu8 S1 107.11(9) . 2_566 ?
O21 Cu8 O16 89.11(12) . . ?
O16 Cu8 Cu10 150.99(8) . 2_665 ?
O16 Cu8 Cu2 80.85(8) . 2_566 ?
O16 Cu8 Cu1 142.95(8) . 2_566 ?
O16 Cu8 S1 102.44(9) . 2_566 ?
Cu10 Cu2 Cu11 58.065(18) 2_666 2_676 ?
Cu10 Cu2 Cu8 133.43(3) 2_666 2_566 ?
Cu10 Cu2 Cu12 99.21(2) 2_666 1_446 ?
Cu8 Cu2 Cu11 98.87(2) 2_566 2_676 ?
Cu8 Cu2 Cu12 73.45(2) 2_566 1_446 ?
Cu12 Cu2 Cu11 141.20(3) 1_446 2_676 ?
S1 Cu2 Cu10 106.67(3) . 2_666 ?
S1 Cu2 Cu11 50.24(3) . 2_676 ?
S1 Cu2 Cu8 54.73(3) . 2_566 ?
S1 Cu2 Cu12 126.59(4) . 1_446 ?
S1 Cu2 S7 153.32(4) . 2_666 ?
S1 Cu2 O18 105.56(18) . 2_566 ?
S7 Cu2 Cu10 52.55(3) 2_666 2_666 ?
S7 Cu2 Cu11 110.41(3) 2_666 2_676 ?
S7 Cu2 Cu8 123.97(4) 2_666 2_566 ?
S7 Cu2 Cu12 53.63(3) 2_666 1_446 ?
S7 Cu2 O18 101.12(18) 2_666 2_566 ?
O18 Cu2 Cu10 133.33(19) 2_566 2_666 ?
O18 Cu2 Cu11 131.19(10) 2_566 2_676 ?
O18 Cu2 Cu8 92.88(19) 2_566 2_566 ?
O18 Cu2 Cu12 87.56(10) 2_566 1_446 ?
O18A Cu2 S1 108(3) 2_566 . ?
Cu2 Cu12 Cu11 108.21(2) 1_664 . ?
S5 Cu12 Cu11 48.30(3) 2_675 . ?
S5 Cu12 Cu2 93.13(3) 2_675 1_664 ?
S5 Cu12 S7 129.91(4) 2_675 2_775 ?
S5 Cu12 O17 106.1(3) 2_675 2_675 ?
S5 Cu12 O17A 102(4) 2_675 2_675 ?
S7 Cu12 Cu11 103.05(3) 2_775 . ?
S7 Cu12 Cu2 53.01(3) 2_775 1_664 ?
S7 Cu12 O17 106.4(3) 2_775 2_675 ?
O17 Cu12 Cu11 150.0(3) 2_675 . ?
O17 Cu12 Cu2 85.6(2) 2_675 1_664 ?
O10 Cu12 Cu11 81.82(8) . . ?
O10 Cu12 Cu2 163.25(9) . 1_664 ?
O10 Cu12 S5 103.45(9) . 2_675 ?
O10 Cu12 S7 112.41(9) . 2_775 ?
O10 Cu12 O17 92.0(2) . 2_675 ?
O10 Cu12 O17A 97(3) . 2_675 ?
O17A Cu12 Cu11 148(4) 2_675 . ?
S9 Cu5 Cu9 51.42(3) 2_666 2_666 ?
S3 Cu5 Cu9 97.43(3) 2_656 2_666 ?
S3 Cu5 S9 125.21(4) 2_656 2_666 ?
O4 Cu5 Cu9 149.89(9) . 2_666 ?
O4 Cu5 S9 102.28(9) . 2_666 ?
O4 Cu5 S3 111.39(9) . 2_656 ?
O20 Cu5 Cu9 91.74(11) . 2_666 ?
O20 Cu5 S9 111.60(15) . 2_666 ?
O20 Cu5 S3 113.22(17) . 2_656 ?
O20 Cu5 O4 84.96(14) . . ?
S1 Cu1 Cu8 48.43(3) . 2_566 ?
S1 Cu1 O12 104.08(9) . 2_676 ?
S7 Cu1 Cu8 95.44(3) 1_456 2_566 ?
S7 Cu1 S1 120.08(4) 1_456 . ?
S7 Cu1 O12 112.54(9) 1_456 2_676 ?
O12 Cu1 Cu8 149.41(9) 2_676 2_566 ?
O19 Cu1 Cu8 96.56(12) . 2_566 ?
O19 Cu1 S1 119.01(15) . . ?
O19 Cu1 S7 109.65(17) . 1_456 ?
O19 Cu1 O12 85.82(15) . 2_676 ?
Cu7 S9 Cu4 88.32(4) . 2_666 ?
Cu7 S9 Cu9 75.56(3) . . ?
Cu7 S9 Cu5 134.00(5) . 2_666 ?
Cu4 S9 Cu5 88.55(4) 2_666 2_666 ?
Cu9 S9 Cu4 136.57(5) . 2_666 ?
Cu9 S9 Cu5 75.71(4) . 2_666 ?
C13 S9 Cu7 116.22(15) . . ?
C13 S9 Cu4 110.55(15) . 2_666 ?
C13 S9 Cu9 112.77(16) . . ?
C13 S9 Cu5 107.76(16) . 2_666 ?
Cu3 S11 Cu4 71.18(3) . . ?
Cu3 S11 Cu6 133.25(5) . . ?
Cu9 S11 Cu3 73.15(3) . . ?
Cu9 S11 Cu4 132.67(4) . . ?
Cu9 S11 Cu6 93.09(4) . . ?
Cu6 S11 Cu4 89.38(4) . . ?
C16 S11 Cu3 112.34(14) . . ?
C16 S11 Cu4 105.99(14) . . ?
C16 S11 Cu9 115.84(14) . . ?
C16 S11 Cu6 113.82(14) . . ?
Cu10 S5 Cu11 73.66(3) 2_665 2_675 ?
Cu10 S5 Cu8 77.16(3) 2_665 . ?
Cu10 S5 Cu12 131.70(4) 2_665 2_675 ?
Cu8 S5 Cu11 135.44(4) . 2_675 ?
Cu8 S5 Cu12 90.93(4) . 2_675 ?
Cu12 S5 Cu11 84.24(4) 2_675 2_675 ?
C7 S5 Cu10 117.55(15) . 2_665 ?
C7 S5 Cu11 105.88(13) . 2_675 ?
C7 S5 Cu8 117.34(13) . . ?
C7 S5 Cu12 109.55(15) . 2_675 ?
Cu3 S3 Cu7 75.81(3) 1_545 2_656 ?
Cu3 S3 Cu6 131.86(4) 1_545 2_656 ?
Cu3 S3 Cu5 89.01(4) 1_545 2_656 ?
Cu7 S3 Cu6 72.03(3) 2_656 2_656 ?
Cu5 S3 Cu7 132.92(5) 2_656 2_656 ?
Cu5 S3 Cu6 87.55(4) 2_656 2_656 ?
C4 S3 Cu3 112.54(13) . 1_545 ?
C4 S3 Cu7 111.90(13) . 2_656 ?
C4 S3 Cu6 112.26(13) . 2_656 ?
C4 S3 Cu5 115.07(13) . 2_656 ?
O7 S6 C9 105.81(18) . . ?
O8 S6 O7 111.90(17) . . ?
O8 S6 C9 107.80(19) . . ?
O9 S6 O7 111.42(19) . . ?
O9 S6 O8 112.4(2) . . ?
O9 S6 C9 107.1(2) . . ?
Cu11 S1 Cu8 137.53(5) 2_676 2_566 ?
Cu11 S1 Cu1 90.49(4) 2_676 . ?
Cu2 S1 Cu11 80.50(4) . 2_676 ?
Cu2 S1 Cu8 72.89(3) . 2_566 ?
Cu2 S1 Cu1 131.96(5) . . ?
Cu1 S1 Cu8 83.73(4) . 2_566 ?
C1 S1 Cu11 111.0(2) . 2_676 ?
C1 S1 Cu8 109.1(2) . 2_566 ?
C1 S1 Cu2 110.5(3) . . ?
C1 S1 Cu1 116.7(3) . . ?
C1A S1 Cu2 123(3) . . ?
C1A S1 Cu1 105(3) . . ?
Cu10 S7 Cu2 73.77(3) . 2_666 ?
Cu10 S7 Cu12 132.01(5) . 2_775 ?
Cu10 S7 Cu1 90.52(4) . 1_654 ?
Cu2 S7 Cu12 73.36(3) 2_666 2_775 ?
Cu2 S7 Cu1 131.18(5) 2_666 1_654 ?
Cu1 S7 Cu12 85.68(4) 1_654 2_775 ?
C10 S7 Cu10 113.99(13) . . ?
C10 S7 Cu2 111.39(14) . 2_666 ?
C10 S7 Cu12 110.09(14) . 2_775 ?
C10 S7 Cu1 117.19(14) . 1_654 ?
O13 S10 C15 105.86(19) . . ?
O15 S10 O13 111.75(18) . . ?
O15 S10 C15 106.3(2) . . ?
O14 S10 O13 111.5(2) . . ?
O14 S10 O15 113.0(2) . . ?
O14 S10 C15 107.9(2) . . ?
O5 S4 C6 106.43(18) . . ?
O4 S4 O5 112.02(19) . . ?
O4 S4 O6 112.03(18) . . ?
O4 S4 C6 106.70(18) . . ?
O6 S4 O5 112.93(18) . . ?
O6 S4 C6 106.17(17) . . ?
O11 S8 O10 112.86(18) . . ?
O11 S8 C12 106.85(18) . . ?
O12 S8 O11 111.92(19) . . ?
O12 S8 O10 112.06(19) . . ?
O12 S8 C12 106.46(18) . . ?
O10 S8 C12 106.17(18) . . ?
O2 S2 C3 105.0(2) . . ?
O2 S2 C3A 105.5(17) . . ?
O3 S2 O2 111.7(2) . . ?
O3 S2 O1 113.2(3) . . ?
O3 S2 C3 106.7(3) . . ?
O3 S2 C3A 119(2) . . ?
O1 S2 O2 111.1(2) . . ?
O1 S2 C3 108.6(3) . . ?
O1 S2 C3A 95(3) . . ?
O18 S12 C18 106.6(2) . . ?
O17 S12 O18 112.2(7) . . ?
O17 S12 C18 107.3(6) . . ?
O16 S12 O18 112.7(3) . . ?
O16 S12 O17 111.9(4) . . ?
O16 S12 C18 105.6(5) . . ?
S12 O18 Cu2 105.9(2) . 2_566 ?
S6 O7 Cu7 126.03(17) . . ?
S10 O13 Cu10 115.39(16) . . ?
S4 O5 Cu4 115.74(17) . . ?
S2 O2 Cu3 116.29(17) . . ?
S6 O8 Cu6 126.35(17) . . ?
S8 O11 Cu11 116.24(17) . . ?
S12 O17 Cu12 110.8(7) . 2_675 ?
S10 O15 Cu11 128.84(19) . 1_545 ?
Cu9 O22 H22A 109.4 . . ?
Cu9 O22 H22B 109.4 . . ?
H22A O22 H22B 104.5 . . ?
S8 O12 Cu1 115.32(17) . 2_676 ?
Cu8 O21 H21A 110.3 . . ?
Cu8 O21 H21B 110.8 . . ?
H21A O21 H21B 107.3 . . ?
S4 O4 Cu5 117.80(17) . . ?
S12 O16 Cu8 120.39(17) . . ?
S4 O6 Cu6 119.90(16) . . ?
H23A O23 H23B 109.4 . . ?
S8 O10 Cu12 118.67(16) . . ?
H26A O26 H26B 104.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(4) . . ?
S12 C18 H18A 109.2 . . ?
S12 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 S12 112.3(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.1 . . ?
S10 C15 H15A 109.2 . . ?
S10 C15 H15B 109.1 . . ?
C14 C15 S10 112.3(3) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
S2 O1 Cu4 131.3(2) . . ?
S6 C9 H9A 108.8 . . ?
S6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 S6 113.6(3) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 C9 110.2(3) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
S8 C12 H12A 109.3 . . ?
S8 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 S8 111.5(3) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S4 C6 H6A 109.3 . . ?
S4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 S4 111.7(3) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
Cu5 O20 H20A 111.7 . . ?
Cu5 O20 H20B 112.1 . . ?
H20A O20 H20B 106.7 . . ?
S3 C4 H4A 109.4 . . ?
S3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 S3 111.3(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
Cu1 O19 H19A 126.3 . . ?
Cu1 O19 H19B 129.2 . . ?
H19A O19 H19B 104.5 . . ?
S7 C10 H10A 109.5 . . ?
S7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 S7 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H27A O27 H27B 109.4 . . ?
S11 C16 H16A 109.1 . . ?
S11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 S11 112.3(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 C18 112.8(5) . . ?
C16 C17 H17C 110.1 . . ?
C16 C17 H17D 110.1 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18A 108(4) . . ?
H17C C17 H17D 108.4 . . ?
H17A C17 H17B 107.8 . . ?
C18A C17 H17C 109.7 . . ?
C18A C17 H17D 110.3 . . ?
S5 C7 H7A 109.0 . . ?
S5 C7 H7B 109.0 . . ?
C8 C7 S5 112.9(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
S9 C13 H13A 108.6 . . ?
S9 C13 H13B 108.6 . . ?
C14 C13 S9 114.5(3) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 C6 109.5(3) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
S1 C1 H1A 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 S1 117.6(5) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 107.7 . . ?
H25A O25 H25B 104.5 . . ?
H28A O28 H28B 109.5 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 C12 110.2(3) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
S2 C3 H3A 108.4 . . ?
S2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C2 C3 S2 115.5(5) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.6 . . ?
C1 C2 C3 115.1(5) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.5 . . ?
O16A S12A O17A 113(5) . . ?
O16A S12A C18A 102(7) . . ?
O16A S12A O18A 123(4) . . ?
O17A S12A C18A 114(8) . . ?
O18A S12A O17A 91(7) . . ?
O18A S12A C18A 115(6) . . ?
C17 C18A S12A 117.1(18) . . ?
C17 C18A H18C 107.7 . . ?
C17 C18A H18D 108.4 . . ?
S12A C18A H18C 107.7 . . ?
S12A C18A H18D 108.3 . . ?
H18C C18A H18D 107.3 . . ?
H24A O24 H24B 104.5 . . ?
H2AA C2A H2AB 109.8 . . ?
C3A C2A H2AA 115.9 . . ?
C3A C2A H2AB 107.8 . . ?
C3A C2A C1A 100(3) . . ?
C1A C2A H2AA 115.0 . . ?
C1A C2A H2AB 107.6 . . ?
S2 C3A H3AA 111.4 . . ?
S2 C3A H3AB 111.0 . . ?
C2A C3A S2 102(3) . . ?
C2A C3A H3AA 107.5 . . ?
C2A C3A H3AB 115.3 . . ?
H3AA C3A H3AB 109.6 . . ?
S1 C1A H1AA 108.9 . . ?
S1 C1A H1AB 109.9 . . ?
C2A C1A S1 108(3) . . ?
C2A C1A H1AA 113.7 . . ?
C2A C1A H1AB 106.8 . . ?
H1AA C1A H1AB 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu10 Cu11 2.6968(7) 1_545 ?
Cu10 Cu8 2.7852(7) 2_665 ?
Cu10 Cu2 2.6658(7) 2_666 ?
Cu10 S5 2.2226(10) 2_665 ?
Cu10 S7 2.2041(10) . ?
Cu10 O13 2.121(3) . ?
Cu3 Cu7 2.7393(7) 2_666 ?
Cu3 Cu4 2.6376(7) . ?
Cu3 Cu9 2.6617(7) . ?
Cu3 S11 2.2460(10) . ?
Cu3 S3 2.1963(10) 1_565 ?
Cu3 O2 2.114(3) . ?
Cu7 Cu9 2.7178(8) . ?
Cu7 Cu6 2.6703(7) . ?
Cu7 S9 2.2024(10) . ?
Cu7 S3 2.2617(10) 2_656 ?
Cu7 O7 2.085(3) . ?
Cu4 S9 2.2523(11) 2_666 ?
Cu4 S11 2.2856(10) . ?
Cu4 O5 2.132(3) . ?
Cu4 O1 2.150(4) . ?
Cu9 Cu5 2.7692(7) 2_666 ?
Cu9 S9 2.2339(11) . ?
Cu9 S11 2.2208(11) . ?
Cu9 O22 2.054(3) . ?
Cu6 S11 2.2507(11) . ?
Cu6 S3 2.2799(11) 2_656 ?
Cu6 O8 2.205(3) . ?
Cu6 O6 2.113(3) . ?
Cu11 Cu2 2.8779(7) 2_676 ?
Cu11 Cu12 3.0324(8) . ?
Cu11 S5 2.2757(10) 2_675 ?
Cu11 S1 2.2431(11) 2_676 ?
Cu11 O11 2.184(3) . ?
Cu11 O15 2.207(3) 1_565 ?
Cu8 Cu2 2.6679(8) 2_566 ?
Cu8 Cu1 3.0283(8) 2_566 ?
Cu8 S5 2.2437(11) . ?
Cu8 S1 2.2792(11) 2_566 ?
Cu8 O21 2.091(3) . ?
Cu8 O16 2.260(3) . ?
Cu2 Cu12 2.6837(7) 1_446 ?
Cu2 S1 2.2110(11) . ?
Cu2 S7 2.2372(11) 2_666 ?
Cu2 O18 2.242(3) 2_566 ?
Cu2 O18A 2.03(4) 2_566 ?
Cu12 S5 2.2456(11) 2_675 ?
Cu12 S7 2.2552(11) 2_775 ?
Cu12 O17 2.287(13) 2_675 ?
Cu12 O10 2.111(3) . ?
Cu12 O17A 2.25(15) 2_675 ?
Cu5 S9 2.2783(11) 2_666 ?
Cu5 S3 2.2268(11) 2_656 ?
Cu5 O4 2.213(3) . ?
Cu5 O20 2.074(4) . ?
Cu1 S1 2.2584(11) . ?
Cu1 S7 2.2550(12) 1_456 ?
Cu1 O12 2.264(3) 2_676 ?
Cu1 O19 2.060(4) . ?
S9 C13 1.818(4) . ?
S11 C16 1.831(4) . ?
S5 C7 1.832(4) . ?
S3 C4 1.834(4) . ?
S6 O7 1.462(3) . ?
S6 O8 1.455(3) . ?
S6 O9 1.450(3) . ?
S6 C9 1.758(4) . ?
S1 C1 1.820(5) . ?
S1 C1A 1.81(2) . ?
S7 C10 1.839(4) . ?
S10 O13 1.464(3) . ?
S10 O15 1.455(3) . ?
S10 O14 1.437(3) . ?
S10 C15 1.755(4) . ?
S4 O5 1.456(3) . ?
S4 O4 1.456(3) . ?
S4 O6 1.456(3) . ?
S4 C6 1.759(4) . ?
S8 O11 1.458(3) . ?
S8 O12 1.456(3) . ?
S8 O10 1.461(3) . ?
S8 C12 1.763(4) . ?
S2 O2 1.467(3) . ?
S2 O3 1.422(4) . ?
S2 O1 1.435(5) . ?
S2 C3 1.743(6) . ?
S2 C3A 1.78(2) . ?
S12 O18 1.471(5) . ?
S12 O17 1.466(7) . ?
S12 O16 1.454(3) . ?
S12 C18 1.757(11) . ?
O22 H22A 0.8499 . ?
O22 H22B 0.8498 . ?
O21 H21A 0.8697 . ?
O21 H21B 0.8211 . ?
O23 H23A 0.8509 . ?
O23 H23B 0.8499 . ?
O26 H26A 0.8500 . ?
O26 H26B 0.8500 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(6) . ?
C14 C13 1.481(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.512(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.505(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.528(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.531(5) . ?
O20 H20A 0.8981 . ?
O20 H20B 0.8977 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(5) . ?
O19 H19A 0.8498 . ?
O19 H19B 0.8501 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(5) . ?
O27 H27A 0.8506 . ?
O27 H27B 0.8502 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.487(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18A 1.53(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.419(8) . ?
O25 H25A 0.8502 . ?
O25 H25B 0.8499 . ?
O28 H28A 0.8496 . ?
O28 H28B 0.8499 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.512(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
S12A O16A 1.455(18) . ?
S12A O17A 1.46(2) . ?
S12A C18A 1.78(2) . ?
S12A O18A 1.46(2) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
O24 H24A 0.8499 . ?
O24 H24B 0.8505 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.58(2) . ?
C2A C1A 1.61(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O22 H22A O27 0.85 1.82 2.666(6) 173.8 . yes
O22 H22B O26 0.85 1.90 2.664(5) 148.4 . yes
O21 H21A O24 0.87 1.91 2.727(6) 156.3 . yes
O21 H21B O23 0.82 1.91 2.717(5) 166.3 2_656 yes
O23 H23A O3 0.85 1.98 2.767(5) 153.6 1_645 yes
O23 H23B O8 0.85 2.15 2.966(4) 160.8 2_656 yes
O26 H26A O17 0.85 2.05 2.835(12) 154.2 . yes
O26 H26A O17A 0.85 2.24 3.01(14) 150.9 . yes
O26 H26B O14 0.85 2.09 2.707(5) 128.9 . yes
C6 H6B O3 0.97 2.40 3.196(6) 139.2 2_566 yes
O20 H20A O23 0.90 2.08 2.746(5) 129.6 . yes
O20 H20B O22 0.90 2.26 2.947(5) 133.3 2_666 yes
O19 H19A O26 0.85 2.04 2.889(6) 179.3 2_576 yes
O19 H19B O21 0.85 2.45 2.972(5) 120.1 2_566 yes
O27 H27A O28 0.85 1.86 2.688(7) 165.8 . yes
O27 H27B O2 0.85 2.17 2.914(5) 146.6 . yes
O25 H25A O9 0.85 1.93 2.762(6) 167.3 . yes
O28 H28A O9 0.85 2.01 2.846(6) 168.1 1_465 yes
O28 H28B O12 0.85 2.22 3.009(6) 153.6 1_455 yes
O24 H24A O25 0.85 1.90 2.723(7) 161.3 . yes
O24 H24B O13 0.85 2.13 2.887(5) 148.6 2_665 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu10 S5 C7 C8 -92.3(3) 2_665 . . . ?
Cu10 S7 C10 C11 -154.7(3) . . . . ?
Cu3 S11 C16 C17 131.0(3) . . . . ?
Cu3 S3 C4 C5 -153.5(2) 1_545 . . . ?
Cu7 S9 C13 C14 47.2(4) . . . . ?
Cu7 S3 C4 C5 123.4(3) 2_656 . . . ?
Cu4 S9 C13 C14 145.8(3) 2_666 . . . ?
Cu4 S11 C16 C17 -153.2(3) . . . . ?
Cu9 S9 C13 C14 -37.4(4) . . . . ?
Cu9 S11 C16 C17 49.6(4) . . . . ?
Cu6 S11 C16 C17 -56.7(4) . . . . ?
Cu6 S3 C4 C5 44.6(3) 2_656 . . . ?
Cu11 S5 C7 C8 -171.9(3) 2_675 . . . ?
Cu11 S1 C1 C2 -165.3(5) 2_676 . . . ?
Cu11 S1 C1A C2A 136(5) 2_676 . . . ?
Cu8 S5 C7 C8 -3.0(4) . . . . ?
Cu8 S1 C1 C2 29.1(7) 2_566 . . . ?
Cu8 S1 C1A C2A -39(7) 2_566 . . . ?
Cu2 S1 C1 C2 107.3(6) . . . . ?
Cu2 S1 C1A C2A 47(7) . . . . ?
Cu2 S7 C10 C11 124.1(3) 2_666 . . . ?
Cu12 S5 C7 C8 98.7(3) 2_675 . . . ?
Cu12 S7 C10 C11 44.8(3) 2_775 . . . ?
Cu5 S9 C13 C14 -119.0(4) 2_666 . . . ?
Cu5 S3 C4 C5 -53.5(3) 2_656 . . . ?
Cu1 S1 C1 C2 -63.5(6) . . . . ?
Cu1 S1 C1A C2A -129(5) . . . . ?
Cu1 S7 C10 C11 -50.9(3) 1_654 . . . ?
S11 C16 C17 C18 -175.6(7) . . . . ?
S11 C16 C17 C18A 177(7) . . . . ?
S3 C4 C5 C6 -177.8(3) . . . . ?
S6 C9 C8 C7 -169.4(3) . . . . ?
S1 C1 C2 C3 176.1(5) . . . . ?
S7 C10 C11 C12 179.2(3) . . . . ?
S4 C6 C5 C4 -176.3(3) . . . . ?
S8 C12 C11 C10 -177.2(3) . . . . ?
S2 C3 C2 C1 117.2(6) . . . . ?
S12 C18 C17 C16 -171.9(5) . . . . ?
O18 S12 O17 Cu12 -61.9(5) . . . 2_675 ?
O18 S12 O16 Cu8 56.6(3) . . . . ?
O18 S12 C18 C17 173.5(7) . . . . ?
O7 S6 O8 Cu6 -18.3(3) . . . . ?
O7 S6 C9 C8 -172.5(3) . . . . ?
O13 S10 O15 Cu11 37.4(3) . . . 1_545 ?
O13 S10 C15 C14 -177.3(3) . . . . ?
O5 S4 O4 Cu5 -68.9(2) . . . . ?
O5 S4 O6 Cu6 64.8(2) . . . . ?
O5 S4 C6 C5 176.2(3) . . . . ?
O2 S2 O1 Cu4 13.7(4) . . . . ?
O2 S2 C3 C2 174.5(5) . . . . ?
O2 S2 C3A C2A -168(4) . . . . ?
O8 S6 O7 Cu7 3.1(3) . . . . ?
O8 S6 C9 C8 -52.7(4) . . . . ?
O11 S8 O12 Cu1 -68.0(2) . . . 2_676 ?
O11 S8 O10 Cu12 61.9(2) . . . . ?
O11 S8 C12 C11 175.3(3) . . . . ?
O17 S12 O18 Cu2 70.4(5) . . . 2_566 ?
O17 S12 O16 Cu8 -70.9(7) . . . . ?
O17 S12 C18 C17 -66.1(10) . . . . ?
O15 S10 O13 Cu10 -37.1(2) . . . . ?
O15 S10 C15 C14 -58.3(4) . . . . ?
O12 S8 O11 Cu11 69.1(2) . . . . ?
O12 S8 O10 Cu12 -65.5(2) . . . . ?
O12 S8 C12 C11 -64.9(3) . . . . ?
O4 S4 O5 Cu4 63.2(2) . . . . ?
O4 S4 O6 Cu6 -62.8(2) . . . . ?
O4 S4 C6 C5 -64.0(3) . . . . ?
O9 S6 O7 Cu7 -123.6(2) . . . . ?
O9 S6 O8 Cu6 107.9(2) . . . . ?
O9 S6 C9 C8 68.5(4) . . . . ?
O16 S12 O18 Cu2 -57.1(4) . . . 2_566 ?
O16 S12 O17 Cu12 66.0(8) . . . 2_675 ?
O16 S12 C18 C17 53.5(8) . . . . ?
O6 S4 O5 Cu4 -64.5(2) . . . . ?
O6 S4 O4 Cu5 59.2(2) . . . . ?
O6 S4 C6 C5 55.7(3) . . . . ?
O10 S8 O11 Cu11 -58.4(2) . . . . ?
O10 S8 O12 Cu1 60.0(2) . . . 2_676 ?
O10 S8 C12 C11 54.6(3) . . . . ?
O14 S10 O13 Cu10 -164.7(2) . . . . ?
O14 S10 O15 Cu11 164.1(2) . . . 1_545 ?
O14 S10 C15 C14 63.2(4) . . . . ?
O3 S2 O2 Cu3 -160.2(2) . . . . ?
O3 S2 O1 Cu4 140.3(3) . . . . ?
O3 S2 C3 C2 55.8(6) . . . . ?
O3 S2 C3A C2A 65(5) . . . . ?
C18 S12 O18 Cu2 -172.5(5) . . . 2_566 ?
C18 S12 O17 Cu12 -178.6(5) . . . 2_675 ?
C18 S12 O16 Cu8 172.6(2) . . . . ?
C15 S10 O13 Cu10 78.2(2) . . . . ?
C15 S10 O15 Cu11 -77.7(3) . . . 1_545 ?
C15 C14 C13 S9 177.2(3) . . . . ?
O1 S2 O2 Cu3 -32.8(3) . . . . ?
O1 S2 C3 C2 -66.6(6) . . . . ?
O1 S2 C3A C2A -55(5) . . . . ?
C9 S6 O7 Cu7 120.3(2) . . . . ?
C9 S6 O8 Cu6 -134.3(2) . . . . ?
C9 C8 C7 S5 -163.0(3) . . . . ?
C12 S8 O11 Cu11 -174.73(18) . . . . ?
C12 S8 O12 Cu1 175.64(18) . . . 2_676 ?
C12 S8 O10 Cu12 178.67(18) . . . . ?
C6 S4 O5 Cu4 179.43(18) . . . . ?
C6 S4 O4 Cu5 174.96(18) . . . . ?
C6 S4 O6 Cu6 -178.94(18) . . . . ?
C16 C17 C18A S12A 150(9) . . . . ?
C13 C14 C15 S10 176.9(3) . . . . ?
C3 S2 O2 Cu3 84.5(3) . . . . ?
C3 S2 O1 Cu4 -101.3(4) . . . . ?
O16A S12A O17A Cu12 -92(9) . . . 2_675 ?
O16A S12A C18A C17 -95(12) . . . . ?
O16A S12A O18A Cu2 96(10) . . . 2_566 ?
O17A S12A C18A C17 27(16) . . . . ?
O17A S12A O18A Cu2 -22(13) . . . 2_566 ?
C18A S12A O17A Cu12 153(10) . . . 2_675 ?
C18A S12A O18A Cu2 -139(11) . . . 2_566 ?
O18A S12A O17A Cu12 35(10) . . . 2_675 ?
O18A S12A C18A C17 130(10) . . . . ?
C3A S2 O2 Cu3 69(3) . . . . ?
C3A S2 O1 Cu4 -95(2) . . . . ?
C3A C2A C1A S1 170(5) . . . . ?
C1A C2A C3A S2 -168(5) . . . . ?