Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Jacob Overgaard'
'David E Hibbs'
'Iztok Turel'

_publ_contact_author_name        'Jacob Overgaard'
_publ_contact_author_address     
;
Department of Chemistry
University of Aarhus
Langelandsgade 140
Aarhus C
DK-8000
DENMARK
;

_publ_contact_author_email       JACOBO@CHEM.AU.DK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Experimental electron density study of a
Cu-ciprofloxacin complex - the role of metal ions in the activity of
quinolones.
;

data_CUCF
_database_code_depnum_ccdc_archive 'CCDC 638404'
_cell_length_a                   14.8684
_cell_length_b                   14.8724
_cell_length_c                   10.3644
_cell_angle_alpha                90.000
_cell_angle_beta                 92.580
_cell_angle_gamma                90.000
_cell_volume                     2289.544
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CU 0.196062(3) 0.598536(4) 0.523326(5) 1.0000 0.008
S -0.026663(4) 0.687604(4) 0.764267(5) 1.0000 0.009
F 0.52172(2) 0.39261(3) 0.89700(4) 1.0000 0.016
O(1) 0.24851(2) 0.65204(2) 0.37667(3) 1.0000 0.012
O(2) 0.35236(2) 0.73762(3) 0.29102(3) 1.0000 0.016
O(3) 0.30869(2) 0.54612(2) 0.58804(3) 1.0000 0.012
O(8) 0.07617(2) 0.62360(3) 0.44034(3) 1.0000 0.013
O(9) 0.13362(2) 0.52428(2) 0.65283(3) 1.0000 0.012
O(10) 0.20493(2) 0.72014(2) 0.63876(3) 1.0000 0.014
O(4) -0.02664(2) 0.62462(3) 0.65306(3) 1.0000 0.014
O(5) -0.11488(2) 0.73223(3) 0.76743(3) 1.0000 0.015
O(6) -0.00852(2) 0.63667(3) 0.88462(3) 1.0000 0.018
O(7) 0.04484(3) 0.75581(3) 0.74931(4) 1.0000 0.019
O(11) 0.15318(2) 0.36217(3) 0.55492(3) 1.0000 0.015
O(12) -0.11708(3) 0.62036(3) 1.08927(4) 1.0000 0.022
N(1) 0.55717(2) 0.65648(2) 0.53077(2) 1.0000 0.010
N(81) 0.69308(2) 0.46980(2) 0.87088(2) 1.0000 0.010
N(84) 0.84977(2) 0.44246(2) 1.03730(3) 1.0000 0.012
C(2) 0.48530(2) 0.68101(2) 0.45661(3) 1.0000 0.010
C(3) 0.39937(2) 0.64762(2) 0.46912(3) 1.0000 0.010
C(4) 0.38444(2) 0.58166(2) 0.56583(2) 1.0000 0.009
C(5) 0.46319(2) 0.55338(2) 0.64323(2) 1.0000 0.009
C(6) 0.45659(2) 0.48630(2) 0.73872(3) 1.0000 0.010
C(7) 0.53123(2) 0.46043(2) 0.81171(3) 1.0000 0.011
C(8) 0.61805(2) 0.49918(2) 0.79822(2) 1.0000 0.009
C(9) 0.62403(2) 0.56477(2) 0.70253(3) 1.0000 0.010
C(10) 0.54844(2) 0.59128(2) 0.62565(2) 1.0000 0.009
C(11) 0.64592(2) 0.69287(2) 0.50962(3) 1.0000 0.012
C(12) 0.68249(2) 0.76323(3) 0.60194(4) 1.0000 0.018
C(13) 0.65551(2) 0.78791(3) 0.46444(4) 1.0000 0.018
C(31) 0.32907(2) 0.68195(2) 0.37291(3) 1.0000 0.010
C(82) 0.68672(2) 0.46398(2) 1.01193(3) 1.0000 0.012
C(83) 0.76099(2) 0.40504(2) 1.07076(3) 1.0000 0.013
C(85) 0.85660(2) 0.44749(2) 0.89414(3) 1.0000 0.012
C(86) 0.78085(2) 0.50451(2) 0.83474(3) 1.0000 0.010
H(8A) 0.07058 0.67010 0.37483 1.0000 0.021(2)
H(8B) 0.03168 0.63723 0.50312 1.0000 0.021(2)
H(9A) 0.07042 0.53998 0.65561 1.0000 0.018(2)
H(9B) 0.13628 0.46228 0.62419 1.0000 0.020(2)
H(10A) 0.15348 0.73222 0.69041 1.0000 0.018(2)
H(10B) 0.25644 0.73681 0.69440 1.0000 0.019(2)
H(2) 0.49638 0.73024 0.38200 1.0000 0.027(2)
H(6) 0.39270 0.45338 0.75205 1.0000 0.025(2)
H(9) 0.68821 0.59677 0.68798 1.0000 0.025(2)
H(11) 0.69366 0.64336 0.47428 1.0000 0.029(2)
H(12A) 0.75429 0.76062 0.63024 1.0000 0.035(2)
H(12B) 0.63638 0.78415 0.67574 1.0000 0.036(2)
H(13A) 0.59480 0.82890 0.44898 1.0000 0.029(2)
H(13B) 0.70911 0.79918 0.39720 1.0000 0.034(2)
H(84A) 0.90154 0.40336 1.07724 1.0000 0.014(2)
H(84B) 0.85899 0.50636 1.07544 1.0000 0.011(2)
H(82A) 0.62145 0.43595 1.03591 1.0000 0.024(1)
H(82B) 0.69246 0.53165 1.05310 1.0000 0.022(1)
H(83A) 0.75723 0.40445 1.17603 1.0000 0.028(2)
H(83B) 0.75648 0.33680 1.03134 1.0000 0.027(2)
H(85A) 0.85227 0.37856 0.85727 1.0000 0.024(1)
H(85B) 0.92177 0.47683 0.87250 1.0000 0.026(2)
H(86A) 0.78985 0.57453 0.86532 1.0000 0.021(1)
H(86B) 0.78480 0.50084 0.72963 1.0000 0.020(1)
H(11A) 0.13566 0.31205 0.60818 1.0000 0.019(2)
H(11B) 0.11656 0.35885 0.47522 1.0000 0.019(2)
H(12C) -0.10754 0.66318 1.15915 1.0000 0.024(2)
H(12D) -0.07405 0.63595 1.02530 1.0000 0.018(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CU 0.00679(2) 0.01009(2) 0.00823(2) 0.00030(2) -0.00086(1) 0.00012(2)
S 0.00769(2) 0.01083(3) 0.00894(2) 0.00106(2) -0.00047(1) 0.00008(2)
F 0.0125(1) 0.0193(2) 0.0167(1) -0.0027(1) -0.0021(1) 0.0096(1)
O(1) 0.00776(8) 0.01808(12) 0.00956(9) -0.00021(8) -0.00077(7) 0.00238(9)
O(2) 0.0112(1) 0.0204(1) 0.0153(1) -0.0013(1) -0.0021(1) 0.0087(1)
O(3) 0.00643(8) 0.01387(11) 0.01453(10) -0.00028(8) -0.00082(7) 0.00391(9)
O(8) 0.00873(9) 0.01866(13) 0.01285(10) 0.00131(9) -0.00095(7) 0.00327(10)
O(9) 0.01016(9) 0.01317(12) 0.01342(10) -0.00037(8) 0.00026(7) 0.00185(9)
O(10) 0.0139(1) 0.0134(1) 0.0132(1) -0.0010(1) -0.0016(1) -0.0033(1)
O(4) 0.0130(1) 0.0153(1) 0.0136(1) 0.0001(1) 0.0005(1) -0.0042(1)
O(5) 0.0116(1) 0.0170(1) 0.0155(1) 0.0057(1) -0.0008(1) 0.0002(1)
O(6) 0.0164(1) 0.0259(2) 0.0124(1) 0.0085(1) 0.0008(1) 0.0065(1)
O(7) 0.0165(1) 0.0194(2) 0.0211(1) -0.0072(1) 0.0053(1) -0.0062(1)
O(11) 0.0130(1) 0.0151(1) 0.0167(1) -0.0018(1) -0.0003(1) -0.0003(1)
O(12) 0.0295(2) 0.0176(2) 0.0205(2) -0.0093(1) 0.0096(1) -0.0073(1)
N(1) 0.00714(7) 0.01137(10) 0.01066(8) -0.00086(7) -0.00118(6) 0.00280(8)
N(81) 0.00775(7) 0.01402(11) 0.00856(8) 0.00066(7) -0.00112(6) 0.00179(8)
N(84) 0.01134(9) 0.01222(11) 0.01324(10) 0.00136(8) -0.00431(7) 0.00101(8)
C(2) 0.00794(8) 0.01228(11) 0.01109(9) -0.00049(8) -0.00125(7) 0.00285(8)
C(3) 0.00738(8) 0.01157(10) 0.00993(9) 0.00017(7) -0.00124(6) 0.00171(8)
C(4) 0.00663(8) 0.01070(10) 0.00994(8) 0.00034(7) -0.00082(6) 0.00111(8)
C(5) 0.00667(8) 0.01084(10) 0.00927(8) 0.00006(7) -0.00060(6) 0.00142(8)
C(6) 0.00751(8) 0.01259(11) 0.01068(9) -0.00039(7) -0.00018(6) 0.00256(8)
C(7) 0.00807(8) 0.01290(11) 0.01070(9) -0.00039(8) -0.00060(7) 0.00338(8)
C(8) 0.00750(8) 0.01138(10) 0.00877(8) 0.00026(7) -0.00096(6) 0.00123(8)
C(9) 0.00741(8) 0.01133(10) 0.00994(9) -0.00025(7) -0.00137(6) 0.00184(8)
C(10) 0.00688(7) 0.01035(10) 0.00917(8) -0.00024(7) -0.00097(6) 0.00142(8)
C(11) 0.00826(8) 0.01399(12) 0.01476(10) -0.00151(8) -0.00046(7) 0.00425(9)
C(12) 0.0156(1) 0.0183(1) 0.0210(1) -0.0060(1) -0.0056(1) 0.0032(1)
C(13) 0.0142(1) 0.0175(1) 0.0232(1) -0.0045(1) -0.0030(1) 0.0094(1)
C(31) 0.00814(8) 0.01327(11) 0.00956(9) 0.00062(8) -0.00088(6) 0.00186(8)
C(82) 0.01102(9) 0.01667(12) 0.00921(9) 0.00139(8) -0.00049(7) 0.00132(8)
C(83) 0.0141(1) 0.0137(1) 0.0120(1) -0.0005(1) -0.0030(1) 0.0035(1)
C(85) 0.00943(9) 0.01139(11) 0.01410(10) 0.00199(8) -0.00148(7) -0.00030(9)
C(86) 0.00836(8) 0.01171(10) 0.01073(9) 0.00081(7) -0.00102(7) 0.00098(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU O(1) 1.9127(3) 1_555 1_555 yes
CU O(3) 1.9393(3) 1_555 1_555 yes
CU O(8) 1.9795(3) 1_555 1_555 yes
CU O(9) 1.9988(3) 1_555 1_555 yes
S O(4) 1.4853(3) 1_555 1_555 yes
S O(5) 1.4716(3) 1_555 1_555 yes
S O(6) 1.4739(4) 1_555 1_555 yes
S O(7) 1.4826(4) 1_555 1_555 yes
F C(7) 1.3528(5) 1_555 1_555 yes
O(1) C(31) 1.2800(4) 1_555 1_555 yes
O(2) C(31) 1.2459(4) 1_555 1_555 yes
O(2) H(10B) 1.7472(3) 1_555 4_564 yes
O(3) C(4) 1.2745(4) 1_555 1_555 yes
O(8) H(8A) 0.9700(3) 1_555 1_555 yes
O(8) H(8B) 0.9700(3) 1_555 1_555 yes
O(9) H(9A) 0.9700(3) 1_555 1_555 yes
O(9) H(9B) 0.9700(3) 1_555 1_555 yes
O(10) H(10A) 0.9700(3) 1_555 1_555 yes
O(10) H(10B) 0.9700(3) 1_555 1_555 yes
O(4) H(8B) 1.8230(3) 1_555 1_555 yes
O(4) H(9A) 1.9143(3) 1_555 1_555 yes
O(4) H(11B) 1.8589(3) 1_555 3_566 yes
O(5) H(11A) 1.7896(4) 1_555 2_556 yes
O(5) H(12C) 1.9241(4) 1_555 4_564 yes
O(6) H(84A) 1.7275(3) 1_555 3_667 yes
O(6) H(12D) 1.7897(4) 1_555 1_555 yes
O(7) H(8A) 1.7345(4) 1_555 4_565 yes
O(7) H(10A) 1.7871(4) 1_555 1_555 yes
O(11) H(9B) 1.6768(4) 1_555 1_555 yes
O(11) H(11A) 0.9700(4) 1_555 1_555 yes
O(11) H(11B) 0.9700(3) 1_555 1_555 yes
O(12) H(84B) 1.7369(4) 1_555 1_455 yes
O(12) H(12C) 0.9700(4) 1_555 1_555 yes
O(12) H(12D) 0.9700(4) 1_555 1_555 yes
N(1) C(2) 1.3386(3) 1_555 1_555 yes
N(1) C(10) 1.3912(4) 1_555 1_555 yes
N(1) C(11) 1.4520(4) 1_555 1_555 yes
N(81) C(8) 1.3883(3) 1_555 1_555 yes
N(81) C(82) 1.4717(4) 1_555 1_555 yes
N(81) C(86) 1.4675(4) 1_555 1_555 yes
N(84) C(83) 1.4879(4) 1_555 1_555 yes
N(84) C(85) 1.4937(4) 1_555 1_555 yes
N(84) H(84A) 1.0360(3) 1_555 1_555 yes
N(84) H(84B) 1.0360(3) 1_555 1_555 yes
C(2) C(3) 1.3823(4) 1_555 1_555 yes
C(2) H(2) 1.0830(3) 1_555 1_555 yes
C(3) C(4) 1.4270(4) 1_555 1_555 yes
C(3) C(31) 1.5011(3) 1_555 1_555 yes
C(4) C(5) 1.4515(3) 1_555 1_555 yes
C(5) C(6) 1.4119(4) 1_555 1_555 yes
C(5) C(10) 1.4065(3) 1_555 1_555 yes
C(6) C(7) 1.3698(3) 1_555 1_555 yes
C(6) H(6) 1.0830(3) 1_555 1_555 yes
C(7) C(8) 1.4262(4) 1_555 1_555 yes
C(8) C(9) 1.3967(4) 1_555 1_555 yes
C(9) C(10) 1.4046(3) 1_555 1_555 yes
C(9) H(9) 1.0830(3) 1_555 1_555 yes
C(11) C(12) 1.5031(5) 1_555 1_555 yes
C(11) C(13) 1.4979(5) 1_555 1_555 yes
C(11) H(11) 1.0970(3) 1_555 1_555 yes
C(12) C(13) 1.5083(5) 1_555 1_555 yes
C(12) H(12A) 1.0950(3) 1_555 1_555 yes
C(12) H(12B) 1.0950(4) 1_555 1_555 yes
C(13) H(13A) 1.0950(4) 1_555 1_555 yes
C(13) H(13B) 1.0950(4) 1_555 1_555 yes
C(82) C(83) 1.5162(4) 1_555 1_555 yes
C(82) H(82A) 1.0950(3) 1_555 1_555 yes
C(82) H(82B) 1.0950(3) 1_555 1_555 yes
C(83) H(83A) 1.0950(3) 1_555 1_555 yes
C(83) H(83B) 1.0950(3) 1_555 1_555 yes
C(85) C(86) 1.5180(4) 1_555 1_555 yes
C(85) H(85A) 1.0950(3) 1_555 1_555 yes
C(85) H(85B) 1.0950(3) 1_555 1_555 yes
C(86) H(86A) 1.0950(3) 1_555 1_555 yes
C(86) H(86B) 1.0950(3) 1_555 1_555 yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) CU O(3) 93.754(12) 1_555 1_555 1_555 yes
O(1) CU O(8) 88.151(12) 1_555 1_555 1_555 yes
O(1) CU O(9) 169.052(14) 1_555 1_555 1_555 yes
O(3) CU O(8) 166.583(15) 1_555 1_555 1_555 yes
O(3) CU O(9) 88.027(12) 1_555 1_555 1_555 yes
O(8) CU O(9) 87.677(13) 1_555 1_555 1_555 yes
O(4) S O(5) 109.456(19) 1_555 1_555 1_555 yes
O(4) S O(6) 109.04(2) 1_555 1_555 1_555 yes
O(4) S O(7) 108.97(2) 1_555 1_555 1_555 yes
O(5) S O(6) 110.02(2) 1_555 1_555 1_555 yes
O(5) S O(7) 109.74(2) 1_555 1_555 1_555 yes
O(6) S O(7) 109.60(3) 1_555 1_555 1_555 yes
CU O(1) C(31) 125.75(2) 1_555 1_555 1_555 yes
C(31) O(2) H(10B) 106.88(2) 1_555 1_555 4_564 yes
CU O(3) C(4) 121.82(2) 1_555 1_555 1_555 yes
CU O(8) H(8A) 119.05(2) 1_555 1_555 1_555 yes
CU O(8) H(8B) 112.08(2) 1_555 1_555 1_555 yes
H(8A) O(8) H(8B) 106.33(3) 1_555 1_555 1_555 yes
CU O(9) H(9A) 111.52(2) 1_555 1_555 1_555 yes
CU O(9) H(9B) 107.05(2) 1_555 1_555 1_555 yes
H(9A) O(9) H(9B) 106.90(3) 1_555 1_555 1_555 yes
H(10A) O(10) H(10B) 104.23(3) 1_555 1_555 1_555 yes
S O(4) H(8B) 127.84(2) 1_555 1_555 1_555 yes
S O(4) H(9A) 115.501(19) 1_555 1_555 1_555 yes
S O(4) H(11B) 116.51(2) 1_555 1_555 3_566 yes
H(8B) O(4) H(9A) 72.074(12) 1_555 1_555 1_555 yes
H(8B) O(4) H(11B) 74.399(13) 1_555 1_555 3_566 yes
H(9A) O(4) H(11B) 127.905(19) 1_555 1_555 3_566 yes
S O(5) H(11A) 119.88(2) 1_555 1_555 2_556 yes
S O(5) H(12C) 106.12(2) 1_555 1_555 4_564 yes
H(11A) O(5) H(12C) 84.266(16) 2_556 1_555 4_564 yes
S O(6) H(84A) 120.15(2) 1_555 1_555 3_667 yes
S O(6) H(12D) 127.37(2) 1_555 1_555 1_555 yes
H(84A) O(6) H(12D) 109.939(18) 3_667 1_555 1_555 yes
S O(7) H(8A) 119.43(2) 1_555 1_555 4_565 yes
S O(7) H(10A) 124.39(3) 1_555 1_555 1_555 yes
H(8A) O(7) H(10A) 102.044(19) 4_565 1_555 1_555 yes
H(9B) O(11) H(11A) 112.92(3) 1_555 1_555 1_555 yes
H(9B) O(11) H(11B) 108.70(3) 1_555 1_555 1_555 yes
H(11A) O(11) H(11B) 106.90(3) 1_555 1_555 1_555 yes
H(84B) O(12) H(12C) 136.47(4) 1_455 1_555 1_555 yes
H(84B) O(12) H(12D) 108.41(3) 1_455 1_555 1_555 yes
H(12C) O(12) H(12D) 105.94(4) 1_555 1_555 1_555 yes
C(2) N(1) C(10) 119.89(2) 1_555 1_555 1_555 yes
C(2) N(1) C(11) 121.28(3) 1_555 1_555 1_555 yes
C(10) N(1) C(11) 118.74(2) 1_555 1_555 1_555 yes
C(8) N(81) C(82) 118.12(2) 1_555 1_555 1_555 yes
C(8) N(81) C(86) 116.93(2) 1_555 1_555 1_555 yes
C(82) N(81) C(86) 111.83(2) 1_555 1_555 1_555 yes
C(83) N(84) C(85) 110.55(2) 1_555 1_555 1_555 yes
C(83) N(84) H(84A) 110.36(3) 1_555 1_555 1_555 yes
C(83) N(84) H(84B) 110.96(3) 1_555 1_555 1_555 yes
C(85) N(84) H(84A) 110.03(3) 1_555 1_555 1_555 yes
C(85) N(84) H(84B) 108.62(3) 1_555 1_555 1_555 yes
H(84A) N(84) H(84B) 106.22(2) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 124.45(3) 1_555 1_555 1_555 yes
N(1) C(2) H(2) 116.81(2) 1_555 1_555 1_555 yes
C(3) C(2) H(2) 118.74(2) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 119.11(2) 1_555 1_555 1_555 yes
C(2) C(3) C(31) 115.75(2) 1_555 1_555 1_555 yes
C(4) C(3) C(31) 125.08(2) 1_555 1_555 1_555 yes
O(3) C(4) C(3) 125.35(2) 1_555 1_555 1_555 yes
O(3) C(4) C(5) 118.52(3) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 116.12(2) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.82(2) 1_555 1_555 1_555 yes
C(4) C(5) C(10) 121.43(2) 1_555 1_555 1_555 yes
C(6) C(5) C(10) 117.75(2) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.36(2) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 119.86(2) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 119.75(3) 1_555 1_555 1_555 yes
F C(7) C(6) 117.67(3) 1_555 1_555 1_555 yes
F C(7) C(8) 119.15(3) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 123.14(3) 1_555 1_555 1_555 yes
N(81) C(8) C(7) 121.89(3) 1_555 1_555 1_555 yes
N(81) C(8) C(9) 121.99(2) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 116.02(2) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 121.60(2) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.37(2) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 119.02(2) 1_555 1_555 1_555 yes
N(1) C(10) C(5) 118.96(2) 1_555 1_555 1_555 yes
N(1) C(10) C(9) 119.93(2) 1_555 1_555 1_555 yes
C(5) C(10) C(9) 121.11(2) 1_555 1_555 1_555 yes
N(1) C(11) C(12) 117.94(3) 1_555 1_555 1_555 yes
N(1) C(11) C(13) 119.92(3) 1_555 1_555 1_555 yes
N(1) C(11) H(11) 113.98(3) 1_555 1_555 1_555 yes
C(12) C(11) C(13) 60.34(2) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 117.31(3) 1_555 1_555 1_555 yes
C(13) C(11) H(11) 117.18(3) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 59.65(2) 1_555 1_555 1_555 yes
C(11) C(12) H(12A) 117.78(4) 1_555 1_555 1_555 yes
C(11) C(12) H(12B) 115.00(3) 1_555 1_555 1_555 yes
C(13) C(12) H(12A) 118.44(3) 1_555 1_555 1_555 yes
C(13) C(12) H(12B) 116.27(3) 1_555 1_555 1_555 yes
H(12A) C(12) H(12B) 117.16(3) 1_555 1_555 1_555 yes
C(11) C(13) C(12) 60.00(2) 1_555 1_555 1_555 yes
C(11) C(13) H(13A) 118.80(3) 1_555 1_555 1_555 yes
C(11) C(13) H(13B) 115.19(3) 1_555 1_555 1_555 yes
C(12) C(13) H(13A) 117.14(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13B) 117.93(3) 1_555 1_555 1_555 yes
H(13A) C(13) H(13B) 116.13(3) 1_555 1_555 1_555 yes
O(1) C(31) O(2) 122.73(3) 1_555 1_555 1_555 yes
O(1) C(31) C(3) 119.09(3) 1_555 1_555 1_555 yes
O(2) C(31) C(3) 118.17(3) 1_555 1_555 1_555 yes
N(81) C(82) C(83) 110.81(2) 1_555 1_555 1_555 yes
N(81) C(82) H(82A) 110.19(2) 1_555 1_555 1_555 yes
N(81) C(82) H(82B) 109.01(3) 1_555 1_555 1_555 yes
C(83) C(82) H(82A) 108.99(3) 1_555 1_555 1_555 yes
C(83) C(82) H(82B) 109.39(2) 1_555 1_555 1_555 yes
H(82A) C(82) H(82B) 108.41(3) 1_555 1_555 1_555 yes
N(84) C(83) C(82) 109.13(2) 1_555 1_555 1_555 yes
N(84) C(83) H(83A) 108.71(2) 1_555 1_555 1_555 yes
N(84) C(83) H(83B) 107.44(3) 1_555 1_555 1_555 yes
C(82) C(83) H(83A) 109.66(3) 1_555 1_555 1_555 yes
C(82) C(83) H(83B) 110.76(2) 1_555 1_555 1_555 yes
H(83A) C(83) H(83B) 111.06(3) 1_555 1_555 1_555 yes
N(84) C(85) C(86) 110.39(2) 1_555 1_555 1_555 yes
N(84) C(85) H(85A) 107.11(3) 1_555 1_555 1_555 yes
N(84) C(85) H(85B) 108.89(2) 1_555 1_555 1_555 yes
C(86) C(85) H(85A) 110.52(2) 1_555 1_555 1_555 yes
C(86) C(85) H(85B) 109.98(3) 1_555 1_555 1_555 yes
H(85A) C(85) H(85B) 109.90(2) 1_555 1_555 1_555 yes
N(81) C(86) C(85) 110.61(2) 1_555 1_555 1_555 yes
N(81) C(86) H(86A) 111.05(2) 1_555 1_555 1_555 yes
N(81) C(86) H(86B) 108.94(2) 1_555 1_555 1_555 yes
C(85) C(86) H(86A) 109.58(2) 1_555 1_555 1_555 yes
C(85) C(86) H(86B) 107.67(2) 1_555 1_555 1_555 yes
H(86A) C(86) H(86B) 108.91(2) 1_555 1_555 1_555 yes
O(8) H(8A) O(7) 170.73(2) 1_555 1_555 4_564 yes
O(8) H(8B) O(4) 156.25(2) 1_555 1_555 1_555 yes
O(9) H(9A) O(4) 152.70(2) 1_555 1_555 1_555 yes
O(9) H(9B) O(11) 169.74(2) 1_555 1_555 1_555 yes
O(10) H(10A) O(7) 166.48(2) 1_555 1_555 1_555 yes
O(2) H(10B) O(10) 177.04(2) 4_565 1_555 1_555 yes
O(6) H(84A) N(84) 160.87(2) 3_667 1_555 1_555 yes
O(12) H(84B) N(84) 161.80(2) 1_655 1_555 1_555 yes
O(5) H(11A) O(11) 168.26(2) 2_546 1_555 1_555 yes
O(4) H(11B) O(11) 163.84(2) 3_566 1_555 1_555 yes
O(5) H(12C) O(12) 162.95(4) 4_565 1_555 1_555 yes
O(6) H(12D) O(12) 163.40(3) 1_555 1_555 1_555 yes
loop_
_atom_rho_multipole_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa_prime
_atom_rho_multipole_kappa_dprime0
_atom_rho_multipole_kappa_dprime1
_atom_rho_multipole_kappa_dprime2
_atom_rho_multipole_kappa_dprime3
_atom_rho_multipole_kappa_dprime4
CU 9.688(18) 0.00 -0.051(6) -0.024(6) 0.021(7) 0.188(9) 0.242(9) -0.064(8)
0.149(8) -0.130(8) 0.003(6) -0.013(5) -0.010(5) 0.032(5) -0.010(5) -0.013(5)
-0.013(5) 0.016(8) -0.006(8) 0.062(7) -0.031(8) -0.124(7) -0.083(7) 0.044(7)
-0.307(7) -0.004(7) 0.9547(13) 0.80 0.80 0.80 0.80 0.80
S 5.73(5) 0.00 -0.024(14) 0.075(14) -0.134(14) -0.027(13) 0.020(11) 0.172(12)
-0.094(12) 0.017(11) -0.013(14) -0.380(13) -0.470(15) 0.031(13) -0.013(13)
0.464(14) -0.068(12) 0.068(13) 0.075(12) 0.033(12) -0.073(12) 0.150(13)
0.021(12) -0.002(11) 0.060(11) 0.154(11) 1.037(3) 1.20 1.20 1.20 1.20 1.20
F 7.41(2) 0.00 -0.038(11) -0.005(8) -0.012(9) -0.071(10) 0.051(11) 0.025(9)
0.010(11) 0.034(10) 0.021(7) 0.013(7) -0.001(6) 0.035(6) -0.002(6) -0.007(6)
0.012(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9837(19) 0.98 0.98 0.98
0.98 0.98
O(1) 6.599(16) 0.00 -0.060(8) 0.036(8) -0.015(9) -0.041(9) -0.011(8) 0.023(8)
-0.076(8) -0.015(7) 0.006(7) -0.010(7) -0.004(7) -0.002(7) -0.029(7) 0.080(6)
-0.011(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(2) 6.600(17) 0.00 0.004(10) 0.007(8) -0.005(10) -0.056(11) -0.038(10)
0.013(9) -0.022(9) -0.017(8) 0.017(8) -0.002(8) -0.019(7) -0.012(7) 0.004(7)
0.048(7) -0.012(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93
0.93 0.93 0.93 0.93
O(3) 6.666(16) 0.00 -0.059(8) -0.017(8) 0.018(9) -0.017(9) -0.009(8) -0.074(8)
-0.048(8) -0.003(8) 0.002(7) -0.015(7) 0.004(7) 0.006(7) 0.014(7) 0.067(6)
0.003(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(8) 6.545(17) 0.00 -0.002(9) 0.015(9) 0.019(7) -0.009(8) -0.034(8) -0.002(8)
0.023(9) 0.003(9) 0.078(7) 0.030(6) 0.019(6) 0.046(7) -0.041(7) 0.018(7)
-0.052(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(9) 6.607(17) 0.00 -0.012(9) 0.001(8) 0.028(8) 0.018(8) 0.049(8) 0.034(8)
0.033(8) 0.022(8) 0.089(7) -0.013(7) 0.001(6) 0.010(7) 0.048(7) 0.011(6)
-0.079(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(10) 6.691(17) 0.00 -0.062(9) -0.038(8) 0.007(9) -0.008(9) 0.035(8) -0.010(8)
0.045(8) -0.039(8) 0.073(7) 0.016(7) 0.005(7) 0.052(7) -0.049(7) 0.012(7)
-0.026(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(4) 6.341(18) 0.00 -0.010(8) -0.015(9) -0.081(10) -0.074(10) 0.011(8)
-0.047(9) 0.003(8) -0.032(8) -0.014(8) 0.013(7) 0.015(7) -0.001(7) -0.014(7)
0.003(7) -0.006(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93
0.93 0.93 0.93 0.93
O(5) 6.431(17) 0.00 -0.017(9) 0.067(9) -0.078(10) -0.111(9) -0.006(9) -0.022(8)
-0.039(9) 0.004(9) 0.004(7) 0.030(7) -0.066(7) -0.008(7) -0.007(7) 0.033(7)
0.015(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(6) 6.389(18) 0.00 -0.018(11) -0.003(9) -0.092(10) -0.069(10) 0.031(10)
-0.036(9) -0.003(10) -0.048(10) -0.007(8) 0.011(8) -0.013(7) 0.002(8) -0.023(8)
-0.028(8) 0.017(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93
0.93 0.93 0.93 0.93
O(7) 6.461(19) 0.00 -0.080(10) 0.009(10) 0.022(11) -0.090(11) 0.027(10)
-0.040(10) 0.050(10) -0.015(10) -0.048(8) 0.037(8) -0.013(8) 0.026(8) -0.087(8)
-0.040(7) 0.040(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93
0.93 0.93 0.93 0.93
O(11) 6.590(16) 0.00 -0.026(8) -0.018(9) 0.010(9) -0.015(9) -0.029(8) -0.016(9)
0.022(8) -0.034(8) 0.011(8) -0.021(7) -0.016(7) 0.011(7) 0.021(7) 0.072(7)
-0.018(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93 0.93 0.93
0.93 0.93
O(12) 6.633(18) 0.00 -0.005(10) 0.074(10) -0.273(12) 0.025(12) 0.000(11)
-0.008(11) 0.000(9) -0.032(9) -0.117(9) 0.003(9) 0.081(9) 0.019(8) -0.018(8)
0.099(7) -0.025(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9692(7) 0.93
0.93 0.93 0.93 0.93
N(1) 5.39(3) 0.00 0.005(10) 0.017(10) -0.012(10) -0.054(10) -0.026(8) 0.018(9)
0.031(9) -0.033(9) -0.020(9) 0.005(9) 0.000(9) 0.011(9) 0.003(9) 0.247(9)
0.010(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9908(17) 0.88 0.88 0.88
0.88 0.88
N(81) 5.32(3) 0.00 -0.019(9) -0.025(10) 0.032(10) 0.031(9) 0.006(8) -0.016(9)
-0.005(8) 0.040(9) 0.054(9) -0.009(9) -0.068(9) 0.035(9) -0.077(9) 0.182(9)
-0.017(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9908(17) 0.88 0.88
0.88 0.88 0.88
N(84) 5.42(3) 0.00 0.032(9) 0.059(11) -0.027(11) -0.021(11) 0.021(9) 0.041(10)
0.013(8) 0.013(9) 0.009(10) -0.135(9) -0.192(10) -0.014(9) 0.021(9) 0.184(9)
-0.062(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9908(17) 0.88 0.88
0.88 0.88 0.88
C(2) 3.97(3) 0.00 0.079(12) -0.037(12) -0.007(11) -0.226(11) -0.013(10)
0.031(9) 0.034(10) 0.048(10) 0.006(11) 0.007(11) 0.022(10) -0.011(10) 0.009(10)
0.279(11) 0.018(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(3) 4.01(2) 0.00 0.021(12) 0.032(11) 0.014(11) -0.136(11) 0.004(9) -0.034(9)
-0.028(10) 0.009(10) -0.008(11) 0.025(11) 0.010(10) -0.031(11) 0.007(10)
0.249(11) 0.017(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(4) 3.82(2) 0.00 -0.049(11) -0.001(11) -0.007(11) -0.249(10) -0.009(9)
0.039(9) -0.029(10) 0.004(10) -0.015(11) -0.008(11) 0.006(10) -0.003(10)
0.021(10) 0.315(11) 0.050(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(5) 4.05(2) 0.00 0.020(11) 0.001(11) -0.006(11) -0.159(10) -0.003(9) -0.040(9)
-0.018(10) -0.029(10) 0.021(11) -0.003(10) -0.012(10) -0.003(10) -0.015(10)
0.262(11) -0.015(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(6) 3.99(3) 0.00 -0.019(12) 0.001(12) 0.013(11) -0.180(11) 0.005(9) 0.046(10)
-0.022(10) 0.013(10) 0.019(11) -0.012(10) 0.004(11) 0.014(10) -0.002(11)
0.258(11) -0.005(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(7) 3.91(2) 0.00 -0.155(12) 0.041(11) 0.019(11) -0.136(11) -0.038(10) 0.001(9)
-0.117(10) -0.028(10) 0.007(11) -0.071(11) 0.022(10) 0.003(11) 0.009(10)
0.313(11) -0.011(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(8) 4.01(2) 0.00 -0.021(11) 0.043(12) 0.032(11) -0.181(10) 0.058(9) -0.029(10)
-0.014(10) -0.042(10) -0.006(11) -0.030(10) 0.028(11) 0.012(10) -0.003(11)
0.289(11) 0.047(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(9) 4.12(3) 0.00 -0.014(12) 0.033(12) -0.018(11) -0.173(11) 0.023(9) -0.032(9)
-0.029(10) -0.015(10) 0.008(11) -0.008(10) -0.010(10) -0.006(10) -0.009(10)
0.257(11) -0.011(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
C(10) 4.00(3) 0.00 -0.101(12) 0.002(11) -0.010(11) -0.186(10) 0.041(10)
-0.013(9) -0.072(10) -0.037(10) -0.013(11) -0.007(11) 0.004(10) 0.002(10)
0.014(10) 0.258(11) 0.003(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(11) 4.06(2) 0.00 0.106(11) -0.086(12) -0.013(11) 0.064(10) -0.011(10)
-0.004(10) 0.061(10) 0.076(11) -0.019(11) -0.122(11) -0.184(11) -0.010(11)
0.002(12) 0.235(11) -0.027(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(12) 4.00(3) 0.00 -0.013(13) -0.009(12) -0.022(11) 0.030(12) 0.018(11)
0.010(11) 0.020(12) 0.083(11) -0.018(12) -0.238(12) -0.153(12) -0.019(12)
0.004(12) -0.016(12) -0.128(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(13) 3.99(3) 0.00 -0.017(12) -0.017(12) -0.011(11) 0.023(11) -0.027(11)
-0.021(11) 0.081(12) 0.035(11) 0.039(12) -0.240(12) -0.120(11) 0.001(12)
0.020(12) 0.016(12) -0.086(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(31) 3.75(2) 0.00 0.041(12) -0.015(10) 0.009(11) -0.270(11) -0.044(10)
-0.009(9) 0.064(11) -0.019(10) -0.002(11) 0.027(11) 0.019(10) -0.023(11)
-0.011(11) 0.319(12) 0.069(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(82) 3.96(3) 0.00 0.068(12) 0.039(10) 0.012(11) -0.015(10) -0.021(10)
-0.036(10) -0.027(10) -0.007(10) -0.021(11) -0.145(11) -0.217(11) 0.012(11)
-0.005(11) 0.176(11) -0.047(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(83) 3.92(3) 0.00 0.075(11) 0.049(11) -0.060(11) -0.091(11) 0.055(10)
0.062(10) 0.041(10) -0.020(10) 0.024(12) -0.152(11) -0.212(11) -0.014(11)
-0.001(11) 0.197(11) -0.058(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(85) 3.87(2) 0.00 0.049(10) 0.085(11) 0.051(11) -0.037(10) -0.052(10)
-0.043(10) -0.012(10) -0.021(10) -0.024(11) -0.139(11) -0.233(11) -0.009(11)
0.019(11) 0.185(11) -0.055(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0281(12) 0.95 0.95 0.95 0.95 0.95
C(86) 3.93(2) 0.00 0.048(11) 0.048(11) 0.039(10) -0.059(10) -0.041(9) -0.054(9)
0.061(10) -0.009(10) -0.005(11) -0.167(10) -0.229(10) 0.002(10) -0.014(10)
0.155(10) -0.082(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0281(12)
0.95 0.95 0.95 0.95 0.95
H(8A) 0.683(7) 0.00 0.00 0.00 0.146(4) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20
1.20 1.20 1.20
H(8B) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(9A) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(9B) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(10A) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(10B) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(2) 0.902(16) 0.00 0.00 0.00 0.181(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20
1.20 1.20 1.20
H(6) 0.90 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20 1.20
1.20
H(9) 0.90 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20 1.20
1.20
H(11) 0.877(8) 0.00 0.00 0.00 0.165(4) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20
1.20 1.20 1.20
H(12A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(12B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(13A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(13B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(84A) 0.595(15) 0.00 0.00 0.00 0.115(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20
1.20 1.20 1.20 1.20
H(84B) 0.60 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(82A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(82B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(83A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(83B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(85A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(85B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(86A) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(86B) 0.88 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(11A) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(11B) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(12C) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
H(12D) 0.68 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.20 1.20 1.20
1.20 1.20
loop_
_atom_local_axes_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
CU O(1) X CU O(3) Y
S O(5) X S O(6) Y
F C(7) Z F C(6) Y
O(1) C(31) X O(1) CU Y
O(2) C(31) X O(2) O(1) Y
O(3) C(4) X O(3) CU Y
O(8) CU Z O(8) H(8A) Y
O(9) CU Z O(9) H(9A) Y
O(10) CU Z O(10) H(10B) Y
O(4) S Z O(4) H(8B) Y
O(5) S Z O(5) O(6) Y
O(6) S Z O(6) H(12D) Y
O(7) S Z O(7) H(10A) Y
O(11) H(11B) X O(11) H(11A) Y
O(12) H(12C) X O(12) H(12D) Y
N(1) C(2) X N(1) C(10) Y
N(81) C(8) X N(81) C(86) Y
N(84) H(84A) X N(84) H(84B) Y
C(2) C(3) X C(2) N(1) Y
C(3) C(2) X C(3) C(4) Y
C(4) O(3) X C(4) C(3) Y
C(5) C(10) X C(5) C(6) Y
C(6) H(6) X C(6) C(7) Y
C(7) F X C(7) C(6) Y
C(8) N(81) X C(8) C(9) Y
C(9) H(9) X C(9) C(8) Y
C(10) N(1) X C(10) C(9) Y
C(11) H(11) X C(11) N(1) Y
C(12) C(11) X C(12) C(13) Y
C(13) C(12) X C(13) C(11) Y
C(31) O(2) X C(31) O(1) Y
C(82) H(82B) X C(82) H(82A) Y
C(83) H(83A) X C(83) H(83B) Y
C(85) H(85B) X C(85) H(85A) Y
C(86) H(86B) X C(86) H(86A) Y
H(8A) O(8) Z H(8A) H(8B) Y
H(8B) O(8) Z H(8B) H(8A) Y
H(9A) O(9) Z H(9A) H(9B) Y
H(9B) O(9) Z H(9B) H(9A) Y
H(10A) O(10) Z H(10A) H(10B) Y
H(10B) O(10) Z H(10B) H(10A) Y
H(2) C(2) Z H(2) N(1) Y
H(6) C(6) Z H(6) C(7) Y
H(9) C(9) Z H(9) C(8) Y
H(11) C(11) Z H(11) N(1) Y
H(12A) C(12) Z H(12A) H(12B) Y
H(12B) C(12) Z H(12B) H(12A) Y
H(13A) C(13) Z H(13A) H(13B) Y
H(13B) C(13) Z H(13B) H(13A) Y
H(84A) N(84) Z H(84A) H(84B) Y
H(84B) N(84) Z H(84B) H(84A) Y
H(82A) C(82) Z H(82A) H(82B) Y
H(82B) C(82) Z H(82B) H(82A) Y
H(83A) C(83) Z H(83A) H(83B) Y
H(83B) C(83) Z H(83B) H(83A) Y
H(85A) C(85) Z H(85A) H(85B) Y
H(85B) C(85) Z H(85B) H(85A) Y
H(86A) C(86) Z H(86A) H(86B) Y
H(86B) C(86) Z H(86B) H(86A) Y
H(11A) O(11) Z H(11A) H(11B) Y
H(11B) O(11) Z H(11B) H(11A) Y
H(12C) O(12) Z H(12C) H(12D) Y
H(12D) O(12) Z H(12D) H(12C) Y