#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312155.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_4312155
loop_
_publ_author_name
'Russell C. Pratt'
'Liviu M. Mirica'
'T. Daniel P. Stack'
_publ_section_title
;
 Snapshots of a Metamorphosing Cu(II) Ground State in a Galactose
 Oxidase-Inspired Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8030
_journal_page_last               8039
_journal_paper_doi               10.1021/ic048904z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C37 H51 Cu N O3 S2, C3 H6 O'
_chemical_formula_sum            'C40 H57 Cu N O4 S2'
_chemical_formula_weight         743.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.592(3)
_cell_angle_beta                 106.493(3)
_cell_angle_gamma                108.579(3)
_cell_formula_units_Z            2
_cell_length_a                   12.769(2)
_cell_length_b                   13.517(2)
_cell_length_c                   13.569(2)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2
_cell_volume                     2041.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
;
;
_diffrn_measurement_method
;
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.2412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10574
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker AXS XPREP, SHELXTL v6.1 (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             794
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                3153
_reflns_number_total             6520
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic048904zsi20040809_062433_2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2041.7(6)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4312155
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20925(8) 0.01256(7) 0.72577(7) 0.0181(3) Uani 1 1 d . . .
S1 S 0.15832(16) 0.04615(15) 0.88708(15) 0.0200(5) Uani 1 1 d . . .
S2 S 0.31896(16) -0.00945(15) 0.60387(15) 0.0214(5) Uani 1 1 d . . .
O1 O 0.1441(4) -0.1360(4) 0.7184(3) 0.0179(12) Uani 1 1 d . . .
O2 O 0.2602(4) 0.1592(3) 0.7227(4) 0.0168(12) Uani 1 1 d . . .
O3 O 0.0273(4) -0.0204(4) 0.6015(4) 0.0227(12) Uani 1 1 d . . .
O4 O -0.2896(5) -0.1019(5) 0.7824(4) 0.0511(17) Uani 1 1 d . . .
N1 N 0.3794(5) 0.0467(4) 0.8475(4) 0.0159(14) Uani 1 1 d . . .
C1 C 0.6131(7) 0.1407(6) 0.9892(6) 0.031(2) Uani 1 1 d . . .
H1 H 0.6929 0.1736 1.0378 0.037 Uiso 1 1 calc R . .
C2 C 0.5225(6) 0.1504(6) 1.0207(6) 0.0235(19) Uani 1 1 d . . .
H2 H 0.5390 0.1893 1.0921 0.028 Uiso 1 1 calc R . .
C3 C 0.4079(6) 0.1035(6) 0.9484(6) 0.0222(19) Uani 1 1 d . . .
C4 C 0.3087(5) 0.1179(5) 0.9820(5) 0.0183(18) Uani 1 1 d . . .
H4A H 0.3244 0.1965 1.0006 0.022 Uiso 1 1 calc R . .
H4B H 0.3132 0.0951 1.0482 0.022 Uiso 1 1 calc R . .
C5 C 0.1256(5) -0.0908(5) 0.8902(6) 0.0159(17) Uani 1 1 d . . .
C6 C 0.1194(6) -0.1659(6) 0.8002(5) 0.0146(17) Uani 1 1 d . . .
C7 C 0.0821(6) -0.2780(5) 0.7997(5) 0.0144(17) Uani 1 1 d . . .
C8 C 0.0622(6) -0.3029(6) 0.8898(5) 0.0156(17) Uani 1 1 d . . .
H8 H 0.0385 -0.3771 0.8894 0.019 Uiso 1 1 calc R . .
C9 C 0.0740(6) -0.2290(6) 0.9800(6) 0.0233(19) Uani 1 1 d . . .
C10 C 0.1048(5) -0.1212(6) 0.9782(5) 0.0176(17) Uani 1 1 d . . .
H10 H 0.1118 -0.0678 1.0376 0.021 Uiso 1 1 calc R . .
C11 C 0.0698(6) -0.3653(6) 0.7037(6) 0.0197(18) Uani 1 1 d . . .
C12 C -0.0139(6) -0.3641(6) 0.5991(6) 0.032(2) Uani 1 1 d . . .
H12A H -0.0874 -0.3640 0.6079 0.048 Uiso 1 1 calc R . .
H12B H -0.0319 -0.4289 0.5423 0.048 Uiso 1 1 calc R . .
H12C H 0.0237 -0.2987 0.5797 0.048 Uiso 1 1 calc R . .
C13 C 0.0223(6) -0.4805(6) 0.7164(6) 0.027(2) Uani 1 1 d . . .
H13A H 0.0765 -0.4846 0.7818 0.041 Uiso 1 1 calc R . .
H13B H 0.0164 -0.5337 0.6543 0.041 Uiso 1 1 calc R . .
H13C H -0.0562 -0.4967 0.7214 0.041 Uiso 1 1 calc R . .
C14 C 0.1936(6) -0.3449(6) 0.6971(6) 0.032(2) Uani 1 1 d . . .
H14A H 0.2299 -0.2699 0.6949 0.048 Uiso 1 1 calc R . .
H14B H 0.1855 -0.3955 0.6320 0.048 Uiso 1 1 calc R . .
H14C H 0.2438 -0.3562 0.7601 0.048 Uiso 1 1 calc R . .
C15 C 0.0537(7) -0.2679(6) 1.0771(6) 0.028(2) Uani 1 1 d . . .
C16 C -0.0809(6) -0.3390(6) 1.0419(6) 0.041(2) Uani 1 1 d . . .
H16A H -0.1039 -0.4008 0.9800 0.062 Uiso 1 1 calc R . .
H16B H -0.1271 -0.2949 1.0224 0.062 Uiso 1 1 calc R . .
H16C H -0.0963 -0.3658 1.1013 0.062 Uiso 1 1 calc R . .
C17 C 0.1263(7) -0.3363(6) 1.1082(6) 0.035(2) Uani 1 1 d . . .
H17A H 0.2104 -0.2927 1.1264 0.053 Uiso 1 1 calc R . .
H17B H 0.1004 -0.4005 1.0479 0.053 Uiso 1 1 calc R . .
H17C H 0.1144 -0.3594 1.1703 0.053 Uiso 1 1 calc R . .
C18 C 0.0886(6) -0.1725(6) 1.1746(5) 0.030(2) Uani 1 1 d . . .
H18A H 0.0816 -0.2001 1.2358 0.045 Uiso 1 1 calc R . .
H18B H 0.0360 -0.1334 1.1582 0.045 Uiso 1 1 calc R . .
H18C H 0.1707 -0.1229 1.1922 0.045 Uiso 1 1 calc R . .
C19 C 0.5849(6) 0.0819(6) 0.8848(6) 0.027(2) Uani 1 1 d . . .
H19 H 0.6453 0.0728 0.8611 0.032 Uiso 1 1 calc R . .
C20 C 0.4698(6) 0.0371(6) 0.8164(6) 0.0210(18) Uani 1 1 d . . .
C21 C 0.4327(6) -0.0307(6) 0.7033(5) 0.0207(18) Uani 1 1 d . . .
H21A H 0.4036 -0.1084 0.7015 0.025 Uiso 1 1 calc R . .
H21B H 0.5034 -0.0151 0.6826 0.025 Uiso 1 1 calc R . .
C22 C 0.3821(6) 0.1331(6) 0.6246(5) 0.0171(17) Uani 1 1 d . . .
C23 C 0.3443(6) 0.2004(6) 0.6839(6) 0.0186(18) Uani 1 1 d . . .
C24 C 0.4000(6) 0.3153(6) 0.7045(5) 0.0162(17) Uani 1 1 d . . .
C25 C 0.4838(6) 0.3526(6) 0.6578(6) 0.0218(19) Uani 1 1 d . . .
H25 H 0.5192 0.4289 0.6694 0.026 Uiso 1 1 calc R . .
C26 C 0.5199(6) 0.2866(6) 0.5954(6) 0.0204(18) Uani 1 1 d . . .
C27 C 0.4666(6) 0.1762(6) 0.5793(6) 0.027(2) Uani 1 1 d . . .
H27 H 0.4874 0.1280 0.5366 0.033 Uiso 1 1 calc R . .
C28 C 0.3676(6) 0.3942(6) 0.7731(6) 0.0253(19) Uani 1 1 d . . .
C29 C 0.3846(7) 0.3745(6) 0.8831(6) 0.038(2) Uani 1 1 d . . .
H29A H 0.3336 0.2996 0.8745 0.058 Uiso 1 1 calc R . .
H29B H 0.3634 0.4253 0.9263 0.058 Uiso 1 1 calc R . .
H29C H 0.4675 0.3861 0.9191 0.058 Uiso 1 1 calc R . .
C30 C 0.2377(7) 0.3762(6) 0.7163(7) 0.041(2) Uani 1 1 d . . .
H30A H 0.1867 0.3008 0.7059 0.061 Uiso 1 1 calc R . .
H30B H 0.2276 0.3908 0.6466 0.061 Uiso 1 1 calc R . .
H30C H 0.2159 0.4257 0.7603 0.061 Uiso 1 1 calc R . .
C31 C 0.4432(7) 0.5134(6) 0.7892(7) 0.044(2) Uani 1 1 d . . .
H31A H 0.4202 0.5608 0.8342 0.065 Uiso 1 1 calc R . .
H31B H 0.4307 0.5283 0.7195 0.065 Uiso 1 1 calc R . .
H31C H 0.5270 0.5273 0.8243 0.065 Uiso 1 1 calc R . .
C32 C 0.6073(6) 0.3324(6) 0.5399(7) 0.029(2) Uani 1 1 d . . .
C33 C 0.5405(6) 0.2972(6) 0.4189(6) 0.036(2) Uani 1 1 d . . .
H33A H 0.4799 0.3281 0.4028 0.053 Uiso 1 1 calc R . .
H33B H 0.5025 0.2176 0.3932 0.053 Uiso 1 1 calc R . .
H33C H 0.5962 0.3233 0.3831 0.053 Uiso 1 1 calc R . .
C34 C 0.7037(6) 0.2851(6) 0.5645(6) 0.035(2) Uani 1 1 d . . .
H34A H 0.6676 0.2061 0.5325 0.053 Uiso 1 1 calc R . .
H34B H 0.7418 0.3016 0.6422 0.053 Uiso 1 1 calc R . .
H34C H 0.7632 0.3176 0.5343 0.053 Uiso 1 1 calc R . .
C35 C 0.6677(7) 0.4560(6) 0.5796(7) 0.046(2) Uani 1 1 d . . .
H35A H 0.7238 0.4813 0.5439 0.069 Uiso 1 1 calc R . .
H35B H 0.7103 0.4786 0.6572 0.069 Uiso 1 1 calc R . .
H35C H 0.6079 0.4877 0.5632 0.069 Uiso 1 1 calc R . .
C36 C -0.0244(6) -0.1069(6) 0.5037(6) 0.0234(19) Uani 1 1 d . . .
H36A H -0.1117 -0.1367 0.4821 0.028 Uiso 1 1 calc R . .
H36B H 0.0031 -0.1662 0.5152 0.028 Uiso 1 1 calc R . .
C37 C 0.0097(6) -0.0662(6) 0.4153(6) 0.0240(19) Uani 1 1 d . . .
H37A H 0.0966 -0.0405 0.4349 0.029 Uiso 1 1 calc R . .
H37B H -0.0279 -0.1265 0.3481 0.029 Uiso 1 1 calc R . .
C38 C -0.2104(7) -0.1525(9) 0.6535(7) 0.069(3) Uani 1 1 d . . .
H38A H -0.2337 -0.0983 0.6235 0.103 Uiso 1 1 calc R . .
H38B H -0.2503 -0.2234 0.5993 0.103 Uiso 1 1 calc R . .
H38C H -0.1244 -0.1306 0.6749 0.103 Uiso 1 1 calc R . .
C39 C -0.2449(7) -0.1604(7) 0.7483(7) 0.036(2) Uani 1 1 d . . .
C40 C -0.2210(8) -0.2442(7) 0.8000(7) 0.054(3) Uani 1 1 d . . .
H40A H -0.1399 -0.2130 0.8525 0.081 Uiso 1 1 calc R . .
H40B H -0.2305 -0.3070 0.7453 0.081 Uiso 1 1 calc R . .
H40C H -0.2770 -0.2676 0.8363 0.081 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 O2 174.3(2) . . ?
O1 Cu1 N1 95.26(19) . . ?
O2 Cu1 N1 90.40(19) . . ?
O1 Cu1 O3 85.30(18) . . ?
O2 Cu1 O3 89.05(17) . . ?
N1 Cu1 O3 177.9(2) . . ?
O1 Cu1 S1 85.64(14) . . ?
O2 Cu1 S1 95.28(14) . . ?
N1 Cu1 S1 80.83(15) . . ?
O3 Cu1 S1 97.24(12) . . ?
O1 Cu1 S2 96.06(14) . . ?
O2 Cu1 S2 84.71(14) . . ?
N1 Cu1 S2 82.08(15) . . ?
O3 Cu1 S2 99.85(13) . . ?
S1 Cu1 S2 162.91(7) . . ?
C5 S1 C4 103.7(3) . . ?
C5 S1 Cu1 91.8(2) . . ?
C4 S1 Cu1 96.7(2) . . ?
C22 S2 C21 101.9(3) . . ?
C22 S2 Cu1 91.5(2) . . ?
C21 S2 Cu1 93.7(2) . . ?
C6 O1 Cu1 120.6(4) . . ?
C23 O2 Cu1 121.6(4) . . ?
C37 O3 C36 109.8(5) 2_556 . ?
C37 O3 Cu1 121.1(4) 2_556 . ?
C36 O3 Cu1 121.3(4) . . ?
C3 N1 C20 117.5(6) . . ?
C3 N1 Cu1 120.8(5) . . ?
C20 N1 Cu1 119.3(5) . . ?
C2 C1 C19 118.3(7) . . ?
C2 C1 H1 120.9 . . ?
C19 C1 H1 120.9 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N1 C3 C2 122.6(7) . . ?
N1 C3 C4 117.7(6) . . ?
C2 C3 C4 119.7(7) . . ?
C3 C4 S1 117.9(5) . . ?
C3 C4 H4A 107.8 . . ?
S1 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
S1 C4 H4B 107.8 . . ?
H4A C4 H4B 107.2 . . ?
C10 C5 C6 122.6(6) . . ?
C10 C5 S1 119.8(6) . . ?
C6 C5 S1 117.6(5) . . ?
O1 C6 C5 122.5(6) . . ?
O1 C6 C7 120.6(6) . . ?
C5 C6 C7 116.9(6) . . ?
C8 C7 C6 117.5(7) . . ?
C8 C7 C11 122.2(6) . . ?
C6 C7 C11 120.3(6) . . ?
C9 C8 C7 125.7(7) . . ?
C9 C8 H8 117.2 . . ?
C7 C8 H8 117.2 . . ?
C8 C9 C10 116.7(7) . . ?
C8 C9 C15 120.1(7) . . ?
C10 C9 C15 123.2(7) . . ?
C9 C10 C5 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 C7 111.7(6) . . ?
C12 C11 C13 107.6(6) . . ?
C7 C11 C13 111.9(6) . . ?
C12 C11 C14 109.8(6) . . ?
C7 C11 C14 109.0(6) . . ?
C13 C11 C14 106.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.8(6) . . ?
C18 C15 C9 112.1(6) . . ?
C17 C15 C9 109.8(6) . . ?
C18 C15 C16 108.9(6) . . ?
C17 C15 C16 109.6(6) . . ?
C9 C15 C16 107.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C1 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C1 C19 H19 120.2 . . ?
C19 C20 N1 122.2(7) . . ?
C19 C20 C21 122.3(6) . . ?
N1 C20 C21 115.4(6) . . ?
C20 C21 S2 115.4(5) . . ?
C20 C21 H21A 108.4 . . ?
S2 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
S2 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 121.3(7) . . ?
C23 C22 S2 119.0(5) . . ?
C27 C22 S2 119.6(6) . . ?
O2 C23 C22 121.4(6) . . ?
O2 C23 C24 120.2(6) . . ?
C22 C23 C24 118.4(6) . . ?
C25 C24 C23 117.1(7) . . ?
C25 C24 C28 121.5(6) . . ?
C23 C24 C28 121.4(6) . . ?
C24 C25 C26 125.3(7) . . ?
C24 C25 H25 117.4 . . ?
C26 C25 H25 117.4 . . ?
C27 C26 C25 116.1(7) . . ?
C27 C26 C32 120.9(7) . . ?
C25 C26 C32 122.8(7) . . ?
C26 C27 C22 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C29 C28 C24 110.1(6) . . ?
C29 C28 C31 108.4(7) . . ?
C24 C28 C31 112.2(6) . . ?
C29 C28 C30 109.7(6) . . ?
C24 C28 C30 109.0(6) . . ?
C31 C28 C30 107.4(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 109.4(6) . . ?
C35 C32 C34 108.2(6) . . ?
C33 C32 C34 109.2(6) . . ?
C35 C32 C26 112.2(6) . . ?
C33 C32 C26 109.2(6) . . ?
C34 C32 C26 108.5(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 110.7(6) . . ?
O3 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O3 C37 C36 110.5(6) 2_556 . ?
O3 C37 H37A 109.6 2_556 . ?
C36 C37 H37A 109.6 . . ?
O3 C37 H37B 109.6 2_556 . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 C38 122.1(8) . . ?
O4 C39 C40 121.8(7) . . ?
C38 C39 C40 116.1(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
Cu1 O1 1.885(4) . ?
Cu1 O2 1.891(4) . ?
Cu1 N1 2.175(5) . ?
Cu1 O3 2.303(5) . ?
Cu1 S1 2.467(2) . ?
Cu1 S2 2.491(2) . ?
S1 C5 1.773(7) . ?
S1 C4 1.811(6) . ?
S2 C22 1.773(7) . ?
S2 C21 1.814(6) . ?
O1 C6 1.327(7) . ?
O2 C23 1.333(7) . ?
O3 C37 1.423(7) 2_556 ?
O3 C36 1.435(8) . ?
O4 C39 1.218(9) . ?
N1 C3 1.336(8) . ?
N1 C20 1.373(8) . ?
C1 C2 1.378(9) . ?
C1 C19 1.386(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.517(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.393(9) . ?
C5 C6 1.417(9) . ?
C6 C7 1.435(9) . ?
C7 C8 1.391(9) . ?
C7 C11 1.538(9) . ?
C8 C9 1.382(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(9) . ?
C9 C15 1.555(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.521(9) . ?
C11 C13 1.540(9) . ?
C11 C14 1.548(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.530(10) . ?
C15 C17 1.532(9) . ?
C15 C16 1.560(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.363(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.504(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.402(9) . ?
C22 C27 1.406(9) . ?
C23 C24 1.427(9) . ?
C24 C25 1.394(9) . ?
C24 C28 1.531(9) . ?
C25 C26 1.399(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(9) . ?
C26 C32 1.545(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.526(9) . ?
C28 C31 1.532(9) . ?
C28 C30 1.537(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.524(10) . ?
C32 C33 1.528(10) . ?
C32 C34 1.541(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.515(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O3 1.423(7) 2_556 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.482(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.494(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 S1 C5 10.7(3) . . . . ?
O2 Cu1 S1 C5 -174.9(3) . . . . ?
N1 Cu1 S1 C5 -85.4(3) . . . . ?
O3 Cu1 S1 C5 95.4(2) . . . . ?
S2 Cu1 S1 C5 -85.7(3) . . . . ?
O1 Cu1 S1 C4 114.7(3) . . . . ?
O2 Cu1 S1 C4 -70.9(3) . . . . ?
N1 Cu1 S1 C4 18.6(3) . . . . ?
O3 Cu1 S1 C4 -160.6(2) . . . . ?
S2 Cu1 S1 C4 18.3(4) . . . . ?
O1 Cu1 S2 C22 -176.4(3) . . . . ?
O2 Cu1 S2 C22 9.2(3) . . . . ?
N1 Cu1 S2 C22 -81.9(3) . . . . ?
O3 Cu1 S2 C22 97.3(2) . . . . ?
S1 Cu1 S2 C22 -81.6(3) . . . . ?
O1 Cu1 S2 C21 -74.4(3) . . . . ?
O2 Cu1 S2 C21 111.3(3) . . . . ?
N1 Cu1 S2 C21 20.1(3) . . . . ?
O3 Cu1 S2 C21 -160.6(3) . . . . ?
S1 Cu1 S2 C21 20.5(4) . . . . ?
N1 Cu1 O1 C6 68.4(5) . . . . ?
O3 Cu1 O1 C6 -109.6(5) . . . . ?
S1 Cu1 O1 C6 -12.0(4) . . . . ?
S2 Cu1 O1 C6 150.9(4) . . . . ?
N1 Cu1 O2 C23 68.8(5) . . . . ?
O3 Cu1 O2 C23 -113.2(5) . . . . ?
S1 Cu1 O2 C23 149.6(5) . . . . ?
S2 Cu1 O2 C23 -13.3(5) . . . . ?
O1 Cu1 O3 C37 161.0(5) . . . 2_556 ?
O2 Cu1 O3 C37 -19.2(5) . . . 2_556 ?
S1 Cu1 O3 C37 76.0(4) . . . 2_556 ?
S2 Cu1 O3 C37 -103.7(4) . . . 2_556 ?
O1 Cu1 O3 C36 -53.0(5) . . . . ?
O2 Cu1 O3 C36 126.8(5) . . . . ?
S1 Cu1 O3 C36 -138.0(4) . . . . ?
S2 Cu1 O3 C36 42.3(4) . . . . ?
O1 Cu1 N1 C3 -106.8(5) . . . . ?
O2 Cu1 N1 C3 73.2(5) . . . . ?
S1 Cu1 N1 C3 -22.1(5) . . . . ?
S2 Cu1 N1 C3 157.8(5) . . . . ?
O1 Cu1 N1 C20 91.2(5) . . . . ?
O2 Cu1 N1 C20 -88.8(5) . . . . ?
S1 Cu1 N1 C20 175.9(5) . . . . ?
S2 Cu1 N1 C20 -4.2(5) . . . . ?
C19 C1 C2 C3 -1.0(11) . . . . ?
C20 N1 C3 C2 -0.8(10) . . . . ?
Cu1 N1 C3 C2 -163.1(5) . . . . ?
C20 N1 C3 C4 177.8(5) . . . . ?
Cu1 N1 C3 C4 15.5(8) . . . . ?
C1 C2 C3 N1 0.9(11) . . . . ?
C1 C2 C3 C4 -177.7(6) . . . . ?
N1 C3 C4 S1 5.9(8) . . . . ?
C2 C3 C4 S1 -175.5(5) . . . . ?
C5 S1 C4 C3 74.4(6) . . . . ?
Cu1 S1 C4 C3 -19.2(5) . . . . ?
C4 S1 C5 C10 73.6(6) . . . . ?
Cu1 S1 C5 C10 171.0(5) . . . . ?
C4 S1 C5 C6 -107.7(5) . . . . ?
Cu1 S1 C5 C6 -10.3(5) . . . . ?
Cu1 O1 C6 C5 8.3(8) . . . . ?
Cu1 O1 C6 C7 -173.1(4) . . . . ?
C10 C5 C6 O1 -177.1(6) . . . . ?
S1 C5 C6 O1 4.2(9) . . . . ?
C10 C5 C6 C7 4.3(10) . . . . ?
S1 C5 C6 C7 -174.4(5) . . . . ?
O1 C6 C7 C8 177.6(6) . . . . ?
C5 C6 C7 C8 -3.8(9) . . . . ?
O1 C6 C7 C11 -0.2(9) . . . . ?
C5 C6 C7 C11 178.4(6) . . . . ?
C6 C7 C8 C9 0.7(10) . . . . ?
C11 C7 C8 C9 178.5(6) . . . . ?
C7 C8 C9 C10 2.1(11) . . . . ?
C7 C8 C9 C15 -177.5(6) . . . . ?
C8 C9 C10 C5 -1.8(10) . . . . ?
C15 C9 C10 C5 177.9(6) . . . . ?
C6 C5 C10 C9 -1.5(10) . . . . ?
S1 C5 C10 C9 177.2(5) . . . . ?
C8 C7 C11 C12 126.2(7) . . . . ?
C6 C7 C11 C12 -56.1(8) . . . . ?
C8 C7 C11 C13 5.4(9) . . . . ?
C6 C7 C11 C13 -176.9(6) . . . . ?
C8 C7 C11 C14 -112.4(7) . . . . ?
C6 C7 C11 C14 65.2(8) . . . . ?
C8 C9 C15 C18 171.5(6) . . . . ?
C10 C9 C15 C18 -8.2(10) . . . . ?
C8 C9 C15 C17 50.4(9) . . . . ?
C10 C9 C15 C17 -129.2(7) . . . . ?
C8 C9 C15 C16 -68.8(8) . . . . ?
C10 C9 C15 C16 111.5(8) . . . . ?
C2 C1 C19 C20 1.0(11) . . . . ?
C1 C19 C20 N1 -0.9(11) . . . . ?
C1 C19 C20 C21 -178.0(7) . . . . ?
C3 N1 C20 C19 0.8(10) . . . . ?
Cu1 N1 C20 C19 163.4(5) . . . . ?
C3 N1 C20 C21 178.1(6) . . . . ?
Cu1 N1 C20 C21 -19.3(8) . . . . ?
C19 C20 C21 S2 -140.7(6) . . . . ?
N1 C20 C21 S2 42.0(8) . . . . ?
C22 S2 C21 C20 54.6(6) . . . . ?
Cu1 S2 C21 C20 -37.7(5) . . . . ?
C21 S2 C22 C23 -100.6(6) . . . . ?
Cu1 S2 C22 C23 -6.5(5) . . . . ?
C21 S2 C22 C27 81.0(6) . . . . ?
Cu1 S2 C22 C27 175.0(5) . . . . ?
Cu1 O2 C23 C22 12.9(9) . . . . ?
Cu1 O2 C23 C24 -165.6(5) . . . . ?
C27 C22 C23 O2 176.9(6) . . . . ?
S2 C22 C23 O2 -1.5(9) . . . . ?
C27 C22 C23 C24 -4.6(10) . . . . ?
S2 C22 C23 C24 177.0(5) . . . . ?
O2 C23 C24 C25 -177.5(6) . . . . ?
C22 C23 C24 C25 4.0(10) . . . . ?
O2 C23 C24 C28 1.5(10) . . . . ?
C22 C23 C24 C28 -177.0(6) . . . . ?
C23 C24 C25 C26 -2.0(11) . . . . ?
C28 C24 C25 C26 179.0(7) . . . . ?
C24 C25 C26 C27 0.4(11) . . . . ?
C24 C25 C26 C32 176.0(7) . . . . ?
C25 C26 C27 C22 -0.9(10) . . . . ?
C32 C26 C27 C22 -176.5(6) . . . . ?
C23 C22 C27 C26 3.1(11) . . . . ?
S2 C22 C27 C26 -178.5(5) . . . . ?
C25 C24 C28 C29 -124.9(7) . . . . ?
C23 C24 C28 C29 56.2(9) . . . . ?
C25 C24 C28 C31 -4.1(9) . . . . ?
C23 C24 C28 C31 177.0(6) . . . . ?
C25 C24 C28 C30 114.7(7) . . . . ?
C23 C24 C28 C30 -64.2(8) . . . . ?
C27 C26 C32 C35 -172.7(7) . . . . ?
C25 C26 C32 C35 12.0(10) . . . . ?
C27 C26 C32 C33 65.8(9) . . . . ?
C25 C26 C32 C33 -109.5(8) . . . . ?
C27 C26 C32 C34 -53.1(9) . . . . ?
C25 C26 C32 C34 131.6(7) . . . . ?
C37 O3 C36 C37 57.8(7) 2_556 . . . ?
Cu1 O3 C36 C37 -91.6(5) . . . . ?
O3 C36 C37 O3 -58.2(7) . . . 2_556 ?
