# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tri_cu_dnopba7

_audit_creation_date             2014-02-25T11:11:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (nBu4N)2[Cu{Cu(dnopba)}2](dmso)4
_chemical_formula_sum            'C30 H50 Cu1.5 N5 O12 S2'
_chemical_formula_weight         832.1903

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6674(4)
_cell_length_b                   13.1267(5)
_cell_length_c                   14.6733(6)
_cell_angle_alpha                85.761(3)
_cell_angle_beta                 77.173(3)
_cell_angle_gamma                68.322(4)
_cell_volume                     1861.63(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18743
_cell_measurement_theta_min      2.775
_cell_measurement_theta_max      29.498


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_size_max          0.3287
_exptl_crystal_size_mid          0.2609
_exptl_crystal_size_min          0.0782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             873
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 10 18 0.1934 6.0084 9.9770 17.9859 0.7873 -0.1646 -0.5827
-4 14 6 0.1070 -3.9554 14.0194 5.9812 0.9380 -0.2326 0.3417
10 -8 9 0.1481 9.9542 -8.0427 9.0095 -0.4233 0.1182 -0.9297
-11 -12 8 0.0461 -10.9868 -11.9218 7.9762 -0.2187 -0.9828 0.0047
11 12 -8 0.0321 10.9868 11.9218 -7.9762 0.2187 0.9828 -0.0047
9 -8 9 0.1417 8.9575 -8.0370 9.0078 -0.4027 0.0665 -0.8821
-3 14 7 0.1090 -2.9582 14.0147 6.9818 0.9393 -0.2142 0.2646
-3 -12 -16 0.0915 -3.0215 -11.9908 -15.9823 -0.9089 0.2283 0.3339
-9 -4 -19 0.0888 -8.9865 -3.9649 -18.9920 -0.4368 0.1173 0.8959

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            18743
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_full        25.242
_diffrn_orient_matrix_UB_11      -0.0206410000
_diffrn_orient_matrix_UB_12      0.0517214000
_diffrn_orient_matrix_UB_13      0.0219770000
_diffrn_orient_matrix_UB_21      0.0517059000
_diffrn_orient_matrix_UB_22      0.0124493000
_diffrn_orient_matrix_UB_23      -0.0331718000
_diffrn_orient_matrix_UB_31      -0.0475482000
_diffrn_orient_matrix_UB_32      0.0235745000
_diffrn_orient_matrix_UB_33      -0.0295511000

_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_reflns_number_total             8828
_reflns_number_gt                6627
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1997); Mercury (Bruno et al. 2002)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999); enCIFer (Allen et al., 2004)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8828
_refine_ls_number_parameters     465
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4292(2) 0.83587(17) 0.35399(15) 0.0177(4) Uani 1 d . .
C2 C 0.5611(2) 0.72954(16) 0.34626(14) 0.0162(4) Uani 1 d . .
C3 C 0.8030(2) 0.67687(16) 0.26926(14) 0.0155(4) Uani 1 d . .
C4 C 0.8934(2) 0.71960(16) 0.20520(14) 0.0147(4) Uani 1 d . .
C5 C 1.0318(2) 0.65701(16) 0.17666(14) 0.0137(4) Uani 1 d . .
H5 H 1.0915 0.6853 0.1337 0.016 Uiso 1 calc . .
C6 C 1.08228(19) 0.55129(16) 0.21233(15) 0.0153(4) Uani 1 d . .
C7 C 0.9949(2) 0.51078(16) 0.27663(15) 0.0154(4) Uani 1 d . .
C8 C 0.8563(2) 0.57176(16) 0.30528(15) 0.0160(4) Uani 1 d . .
H8 H 0.798 0.5428 0.3488 0.019 Uiso 1 calc . .
C9 C 0.7677(2) 1.00694(16) 0.12117(15) 0.0168(4) Uani 1 d . .
C10 C 0.8771(2) 0.89163(16) 0.12523(15) 0.0159(4) Uani 1 d . .
O1 O 0.56016(14) 0.64499(12) 0.38775(11) 0.0206(3) Uani 1 d . .
O2 O 0.32523(15) 0.83721(13) 0.40934(11) 0.0245(4) Uani 1 d . .
O3 O 0.44239(14) 0.91498(11) 0.29974(10) 0.0184(3) Uani 1 d . .
O4 O 0.64549(14) 1.02395(11) 0.16431(11) 0.0198(3) Uani 1 d . .
O5 O 0.99872(14) 0.87358(11) 0.08052(10) 0.0167(3) Uani 1 d . .
O6 O 0.81148(14) 1.07666(11) 0.07641(11) 0.0190(3) Uani 1 d . .
O9 O 1.00069(16) 0.33457(12) 0.30621(13) 0.0309(4) Uani 1 d . .
O10 O 1.11392(17) 0.39502(13) 0.38002(12) 0.0309(4) Uani 1 d . .
O11 O 1.26113(15) 0.38489(12) 0.18999(11) 0.0223(3) Uani 1 d . .
O12 O 1.30381(15) 0.52945(12) 0.13584(11) 0.0241(3) Uani 1 d . .
Cu1 Cu 0.62682(2) 0.88316(2) 0.22391(2) 0.01608(8) Uani 1 d . .
Cu2 Cu 1 1 0 0.01599(9) Uani 1 d . .
N1 N 0.66868(17) 0.74753(13) 0.29006(12) 0.0164(4) Uani 1 d . .
N2 N 0.82528(17) 0.82689(13) 0.17840(12) 0.0157(4) Uani 1 d . .
N3 N 1.04230(17) 0.40482(14) 0.32327(13) 0.0192(4) Uani 1 d . .
N4 N 1.22482(17) 0.48489(14) 0.17710(12) 0.0170(4) Uani 1 d . .
C11A C 0.459(4) 0.7358(7) -0.0011(11) 0.0265(7) Uani 0.0782(12) d A 1
H11A H 0.4892 0.7869 -0.0441 0.04 Uiso 0.0782(12) calc A 1
H11B H 0.3606 0.7518 0.0022 0.04 Uiso 0.0782(12) calc A 1
H11C H 0.5123 0.6605 -0.0236 0.04 Uiso 0.0782(12) calc A 1
C12A C 0.3025(13) 0.831(4) 0.140(4) 0.0265(7) Uani 0.0782(12) d A 1
H12A H 0.2826 0.886 0.1882 0.04 Uiso 0.0782(12) calc A 1
H12B H 0.251 0.7828 0.1623 0.04 Uiso 0.0782(12) calc A 1
H12C H 0.2749 0.8683 0.0831 0.04 Uiso 0.0782(12) calc A 1
C11B C 0.4767(3) 0.7518(3) -0.0213(2) 0.0337(7) Uani 0.9218(12) d A 2
H11D H 0.5478 0.7576 -0.0744 0.051 Uiso 0.9218(12) calc A 2
H11E H 0.3913 0.7648 -0.0426 0.051 Uiso 0.9218(12) calc A 2
H11F H 0.508 0.6782 0.0053 0.051 Uiso 0.9218(12) calc A 2
C12B C 0.3232(2) 0.8107(3) 0.1517(3) 0.0265(7) Uani 0.9218(12) d A 2
H12D H 0.2396 0.8248 0.1278 0.04 Uiso 0.9218(12) calc A 2
H12E H 0.2995 0.853 0.2095 0.04 Uiso 0.9218(12) calc A 2
H12F H 0.3642 0.7324 0.1646 0.04 Uiso 0.9218(12) calc A 2
O7 O 0.57612(11) 0.81701(12) 0.10139(11) 0.02385(14) Uani 1 d . .
S1A S 0.4854(5) 0.7510(5) 0.1139(5) 0.02385(14) Uani 0.0782(12) d A 1
S1B S 0.44564(6) 0.85126(5) 0.06555(4) 0.02385(14) Uani 0.9218(12) d A 2
C13 C 1.1221(2) 1.25513(18) 0.06062(17) 0.0250(5) Uani 1 d . .
H13A H 1.2116 1.2246 0.0174 0.038 Uiso 1 calc . .
H13B H 1.1191 1.3183 0.0939 0.038 Uiso 1 calc . .
H13C H 1.0483 1.2786 0.0254 0.038 Uiso 1 calc . .
C14 C 1.2529(3) 1.12200(19) 0.18582(19) 0.0308(6) Uani 1 d . .
H14A H 1.2576 1.0657 0.2341 0.046 Uiso 1 calc . .
H14B H 1.2522 1.1884 0.2126 0.046 Uiso 1 calc . .
H14C H 1.3333 1.0948 0.1343 0.046 Uiso 1 calc . .
O8 O 1.12231(17) 1.05387(12) 0.08716(12) 0.0270(4) Uani 1 d . .
S2 S 1.09885(6) 1.15300(4) 0.14285(4) 0.02219(13) Uani 1 d . .
C15 C 0.7983(3) 0.5142(2) 0.07269(17) 0.0283(5) Uani 1 d . .
H15A H 0.737 0.5877 0.0962 0.042 Uiso 1 calc . .
H15B H 0.8267 0.516 0.0045 0.042 Uiso 1 calc . .
H15C H 0.8801 0.4901 0.1004 0.042 Uiso 1 calc . .
C16 C 0.7225(2) 0.43459(19) 0.09910(16) 0.0239(5) Uani 1 d . .
H16A H 0.779 0.3636 0.0668 0.029 Uiso 1 calc . .
H16B H 0.6344 0.4639 0.0775 0.029 Uiso 1 calc . .
C17 C 0.6928(2) 0.41571(17) 0.20434(15) 0.0187(4) Uani 1 d . .
H17A H 0.7808 0.3814 0.2257 0.022 Uiso 1 calc . .
H17B H 0.6408 0.4868 0.2374 0.022 Uiso 1 calc . .
C18 C 0.6094(2) 0.34168(16) 0.22721(14) 0.0154(4) Uani 1 d . .
H18A H 0.5233 0.3767 0.2037 0.018 Uiso 1 calc . .
H18B H 0.6626 0.2718 0.1924 0.018 Uiso 1 calc . .
C19 C 0.4822(2) 0.24660(16) 0.33452(15) 0.0149(4) Uani 1 d . .
H19A H 0.4029 0.2883 0.3054 0.018 Uiso 1 calc . .
H19B H 0.5371 0.1792 0.2966 0.018 Uiso 1 calc . .
C20 C 0.4270(2) 0.21349(17) 0.43153(15) 0.0175(4) Uani 1 d . .
H30A H 0.366 0.2797 0.4694 0.021 Uiso 1 calc . .
H30B H 0.5044 0.1733 0.4627 0.021 Uiso 1 calc . .
C21 C 0.3461(2) 0.14055(18) 0.42472(17) 0.0232(5) Uani 1 d . .
H21A H 0.2686 0.1817 0.3938 0.028 Uiso 1 calc . .
H21B H 0.4072 0.0757 0.3853 0.028 Uiso 1 calc . .
C22 C 0.2893(3) 0.1025(2) 0.51957(19) 0.0379(6) Uani 1 d . .
H22A H 0.365 0.0647 0.5517 0.057 Uiso 1 calc . .
H22B H 0.2439 0.0522 0.5113 0.057 Uiso 1 calc . .
H22C H 0.2223 0.166 0.5569 0.057 Uiso 1 calc . .
C23 C 1.0035(2) -0.02526(18) 0.33072(17) 0.0269(5) Uani 1 d . .
H23A H 0.9501 -0.0734 0.3434 0.04 Uiso 1 calc . .
H23B H 1.0838 -0.0553 0.3599 0.04 Uiso 1 calc . .
H23C H 1.0345 -0.0202 0.2631 0.04 Uiso 1 calc . .
C24 C 0.9135(2) 0.08828(17) 0.37081(16) 0.0196(4) Uani 1 d . .
H24A H 0.9685 0.1361 0.3597 0.024 Uiso 1 calc . .
H24B H 0.8825 0.083 0.4392 0.024 Uiso 1 calc . .
C25 C 0.7872(2) 0.13966(17) 0.32647(15) 0.0181(4) Uani 1 d . .
H25A H 0.8175 0.1461 0.2582 0.022 Uiso 1 calc . .
H25B H 0.7317 0.0921 0.3373 0.022 Uiso 1 calc . .
C26 C 0.69968(19) 0.25246(16) 0.36893(14) 0.0150(4) Uani 1 d . .
H26A H 0.7583 0.2973 0.3601 0.018 Uiso 1 calc . .
H26B H 0.67 0.2441 0.437 0.018 Uiso 1 calc . .
C27 C 0.49527(19) 0.41951(15) 0.38854(14) 0.0138(4) Uani 1 d . .
H27A H 0.5589 0.4593 0.3855 0.017 Uiso 1 calc . .
H27B H 0.4714 0.3983 0.4544 0.017 Uiso 1 calc . .
C28 C 0.3638(2) 0.49779(16) 0.36027(15) 0.0181(4) Uani 1 d . .
H28A H 0.3878 0.5362 0.3023 0.022 Uiso 1 calc . .
H28B H 0.3089 0.4559 0.3478 0.022 Uiso 1 calc . .
C29 C 0.2788(2) 0.58130(17) 0.43832(16) 0.0206(5) Uani 1 d . .
H29A H 0.2556 0.542 0.4959 0.025 Uiso 1 calc . .
H29B H 0.3353 0.6216 0.4511 0.025 Uiso 1 calc . .
C30 C 0.1462(2) 0.66314(19) 0.41493(19) 0.0307(6) Uani 1 d . .
H30A H 0.1682 0.701 0.357 0.046 Uiso 1 calc . .
H30B H 0.0984 0.7168 0.466 0.046 Uiso 1 calc . .
H30C H 0.0866 0.6243 0.4067 0.046 Uiso 1 calc . .
N5 N 0.57130(16) 0.31542(13) 0.32931(12) 0.0129(3) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 O2 1.216(3) . ?
C1 O3 1.291(3) . ?
C1 C2 1.563(3) . ?
C2 O1 1.228(3) . ?
C2 N1 1.343(3) . ?
C3 N1 1.369(3) . ?
C3 C8 1.397(3) . ?
C3 C4 1.430(3) . ?
C4 C5 1.382(3) . ?
C4 N2 1.398(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C7 1.394(3) . ?
C6 N4 1.441(3) . ?
C7 C8 1.379(3) . ?
C7 N3 1.467(3) . ?
C8 H8 0.95 . ?
C9 O6 1.256(3) . ?
C9 O4 1.260(3) . ?
C9 C10 1.539(3) . ?
C10 O5 1.260(2) . ?
C10 N2 1.302(3) . ?
O3 Cu1 1.9423(14) . ?
O4 Cu1 2.0435(15) . ?
O5 Cu2 1.9672(14) . ?
O6 Cu2 1.9961(14) . ?
O9 N3 1.223(2) . ?
O10 N3 1.220(2) . ?
O11 N4 1.237(2) . ?
O12 N4 1.226(2) . ?
Cu1 N1 1.9133(17) . ?
Cu1 N2 1.9400(17) . ?
Cu1 O7 2.2995(13) . ?
Cu2 O5 1.9672(14) 2_775 ?
Cu2 O6 1.9962(14) 2_775 ?
Cu2 O8 2.3225(15) 2_775 ?
Cu2 O8 2.3226(15) . ?
C11A S1A 1.8089(10) . ?
C11A H11A 0.98 . ?
C11A H11B 0.98 . ?
C11A H11C 0.98 . ?
C12A S1A 1.8089(10) . ?
C12A H12A 0.98 . ?
C12A H12B 0.98 . ?
C12A H12C 0.98 . ?
C11B S1B 1.783(3) . ?
C11B H11D 0.98 . ?
C11B H11E 0.98 . ?
C11B H11F 0.98 . ?
C12B S1B 1.8076(10) . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
O7 S1A 1.4960(10) . ?
O7 S1B 1.4979(9) . ?
C13 S2 1.786(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 S2 1.786(2) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
O8 S2 1.4998(16) . ?
C15 C16 1.523(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.519(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N5 1.512(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.512(3) . ?
C19 N5 1.522(2) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.528(3) . ?
C20 H30A 0.99 . ?
C20 H30B 0.99 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.532(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N5 1.531(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 N5 1.524(2) . ?
C27 C28 1.525(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.525(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.520(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?

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
O2 C1 O3 126.15(19) . . ?
O2 C1 C2 118.23(19) . . ?
O3 C1 C2 115.62(18) . . ?
O1 C2 N1 127.85(18) . . ?
O1 C2 C1 122.49(18) . . ?
N1 C2 C1 109.67(17) . . ?
N1 C3 C8 126.32(19) . . ?
N1 C3 C4 114.18(18) . . ?
C8 C3 C4 119.49(18) . . ?
C5 C4 N2 126.78(19) . . ?
C5 C4 C3 120.76(18) . . ?
N2 C4 C3 112.46(17) . . ?
C4 C5 C6 118.71(19) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 120.48(18) . . ?
C7 C6 N4 121.68(18) . . ?
C5 C6 N4 117.78(19) . . ?
C8 C7 C6 121.56(19) . . ?
C8 C7 N3 114.68(19) . . ?
C6 C7 N3 123.66(18) . . ?
C7 C8 C3 119.0(2) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
O6 C9 O4 126.19(18) . . ?
O6 C9 C10 115.47(18) . . ?
O4 C9 C10 118.31(18) . . ?
O5 C10 N2 129.99(18) . . ?
O5 C10 C9 118.53(18) . . ?
N2 C10 C9 111.46(17) . . ?
C1 O3 Cu1 113.96(12) . . ?
C9 O4 Cu1 110.95(12) . . ?
C10 O5 Cu2 108.63(12) . . ?
C9 O6 Cu2 109.21(12) . . ?
N1 Cu1 N2 81.90(7) . . ?
N1 Cu1 O3 83.97(7) . . ?
N2 Cu1 O3 163.88(7) . . ?
N1 Cu1 O4 159.93(7) . . ?
N2 Cu1 O4 82.06(6) . . ?
O3 Cu1 O4 109.87(6) . . ?
N1 Cu1 O7 94.54(6) . . ?
N2 Cu1 O7 95.90(6) . . ?
O3 Cu1 O7 92.91(6) . . ?
O4 Cu1 O7 99.03(6) . . ?
O5 Cu2 O5 180.00(8) . 2_775 ?
O5 Cu2 O6 85.19(6) . . ?
O5 Cu2 O6 94.81(6) 2_775 . ?
O5 Cu2 O6 94.81(6) . 2_775 ?
O5 Cu2 O6 85.19(6) 2_775 2_775 ?
O6 Cu2 O6 180 . 2_775 ?
O5 Cu2 O8 86.98(6) . 2_775 ?
O5 Cu2 O8 93.02(6) 2_775 2_775 ?
O6 Cu2 O8 82.42(6) . 2_775 ?
O6 Cu2 O8 97.57(6) 2_775 2_775 ?
O5 Cu2 O8 93.02(6) . . ?
O5 Cu2 O8 86.98(6) 2_775 . ?
O6 Cu2 O8 97.57(6) . . ?
O6 Cu2 O8 82.43(6) 2_775 . ?
O8 Cu2 O8 180.00(6) 2_775 . ?
C2 N1 C3 127.55(18) . . ?
C2 N1 Cu1 116.17(13) . . ?
C3 N1 Cu1 116.09(14) . . ?
C10 N2 C4 128.51(17) . . ?
C10 N2 Cu1 116.59(13) . . ?
C4 N2 Cu1 114.87(14) . . ?
O10 N3 O9 124.60(18) . . ?
O10 N3 C7 117.86(17) . . ?
O9 N3 C7 117.41(17) . . ?
O12 N4 O11 123.22(17) . . ?
O12 N4 C6 119.01(17) . . ?
O11 N4 C6 117.78(18) . . ?
S1A C11A H11A 109.4 . . ?
S1A C11A H11B 109.6 . . ?
H11A C11A H11B 109.5 . . ?
S1A C11A H11C 109.4 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
S1A C12A H12A 109.5 . . ?
S1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
S1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
S1B C11B H11D 109.5 . . ?
S1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
S1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
S1B C12B H12D 109.5 . . ?
S1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
S1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
S1A O7 Cu1 123.4(3) . . ?
S1B O7 Cu1 130.94(8) . . ?
O7 S1A C12A 114.5(19) . . ?
O7 S1A C11A 106.2(10) . . ?
C12A S1A C11A 85(3) . . ?
O7 S1B C11B 105.47(13) . . ?
O7 S1B C12B 107.07(12) . . ?
C11B S1B C12B 97.0(2) . . ?
S2 C13 H13A 109.5 . . ?
S2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 O8 Cu2 136.62(9) . . ?
O8 S2 C13 106.68(10) . . ?
O8 S2 C14 105.17(10) . . ?
C13 S2 C14 97.74(12) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C16 C17 112.20(18) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 109.93(17) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N5 C18 C17 116.27(16) . . ?
N5 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
N5 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 N5 115.82(16) . . ?
C20 C19 H19A 108.3 . . ?
N5 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N5 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 109.52(17) . . ?
C19 C20 H30A 109.8 . . ?
C21 C20 H30A 109.8 . . ?
C19 C20 H30B 109.8 . . ?
C21 C20 H30B 109.8 . . ?
H30A C20 H30B 108.2 . . ?
C22 C21 C20 112.51(19) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 111.55(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C24 109.83(17) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 N5 115.77(16) . . ?
C25 C26 H26A 108.3 . . ?
N5 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
N5 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N5 C27 C28 115.30(16) . . ?
N5 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N5 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 109.88(17) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 113.03(18) . . ?
C30 C29 H29A 109 . . ?
C28 C29 H29A 109 . . ?
C30 C29 H29B 109 . . ?
C28 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 N5 C19 106.26(15) . . ?
C18 N5 C27 111.37(15) . . ?
C19 N5 C27 111.57(15) . . ?
C18 N5 C26 111.43(15) . . ?
C19 N5 C26 110.62(15) . . ?
C27 N5 C26 105.68(14) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 951150'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cynthia

_audit_creation_date             2014-02-25T10:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            (nBu4N)2[Cu{Cu(Cl2opba)}2](dmso)4
_chemical_formula_sum            'C30 H50 Cl2 Cu1.50 N3 O8 S2'
_chemical_formula_weight         811.06
_chemical_compound_source        'Synthetic Product'


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0700(2)
_cell_length_b                   12.8470(3)
_cell_length_c                   15.5580(4)
_cell_angle_alpha                87.975(2)
_cell_angle_beta                 76.087(2)
_cell_angle_gamma                69.626(1)
_cell_volume                     1828.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29232
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             849
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.083
0 -1 0 0.105
0 1 0 0.131
1 0 1 0.086
0 0 -1 0.117
0 0 1 0.202
-1 0 -1 0.1
1 1 0 0.124
-1 -1 0 0.184

_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0717569
_diffrn_orient_matrix_ub_12      -0.045304
_diffrn_orient_matrix_ub_13      -0.0532216
_diffrn_orient_matrix_ub_21      -0.0233436
_diffrn_orient_matrix_ub_22      -0.0671046
_diffrn_orient_matrix_ub_23      0.0223532
_diffrn_orient_matrix_ub_31      -0.0789667
_diffrn_orient_matrix_ub_32      0.0189387
_diffrn_orient_matrix_ub_33      -0.0326347
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_number            36149
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             8412
_reflns_number_gt                6812
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1997); Mercury (Bruno et al. 2002)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999); enCIFer (Allen et al., 2004)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0026(10)
_refine_ls_number_reflns         8412
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4355(3) 0.8302(2) 0.37114(16) 0.0278(5) Uani 1 d . .
C2 C 0.5757(3) 0.72326(19) 0.35592(15) 0.0238(5) Uani 1 d . .
C3 C 0.8264(2) 0.66728(19) 0.26477(15) 0.0224(4) Uani 1 d . .
C4 C 0.9137(2) 0.70916(18) 0.19726(15) 0.0220(4) Uani 1 d . .
C5 C 1.0577(2) 0.64294(18) 0.15710(15) 0.0227(4) Uani 1 d . .
H5 H 1.1157 0.6703 0.111 0.027 Uiso 1 calc . .
C6 C 1.1144(2) 0.53660(19) 0.18585(16) 0.0244(5) Uani 1 d . .
C7 C 1.0295(3) 0.49591(19) 0.25313(16) 0.0250(5) Uani 1 d . .
C8 C 0.8865(3) 0.56073(19) 0.29302(16) 0.0253(5) Uani 1 d . .
H8 H 0.8298 0.5326 0.3393 0.03 Uiso 1 calc . .
C9 C 0.7731(2) 1.00276(19) 0.13218(15) 0.0230(5) Uani 1 d . .
C10 C 0.8886(2) 0.88459(19) 0.12422(15) 0.0223(4) Uani 1 d . .
C11 C 0.3863(3) 0.7840(3) 0.03368(19) 0.0410(6) Uani 1 d . .
H11A H 0.4039 0.8376 -0.0099 0.062 Uiso 1 calc . .
H11B H 0.2886 0.7815 0.0386 0.062 Uiso 1 calc . .
H11C H 0.4596 0.7101 0.0145 0.062 Uiso 1 calc . .
C12 C 0.3765(4) 0.7073(3) 0.1964(2) 0.0471(7) Uani 1 d . .
H12A H 0.3884 0.7117 0.2567 0.071 Uiso 1 calc . .
H12B H 0.4502 0.6392 0.1649 0.071 Uiso 1 calc . .
H12C H 0.2787 0.7063 0.1991 0.071 Uiso 1 calc . .
C13 C 1.1603(3) 1.2491(2) 0.04552(18) 0.0348(6) Uani 1 d . .
H13A H 1.0773 1.2716 0.018 0.052 Uiso 1 calc . .
H13B H 1.2514 1.2186 -0.0004 0.052 Uiso 1 calc . .
H13C H 1.1612 1.3139 0.0765 0.052 Uiso 1 calc . .
C14 C 1.3158(3) 1.1138(2) 0.1511(2) 0.0431(7) Uani 1 d . .
H14A H 1.3208 1.0631 0.1998 0.065 Uiso 1 calc . .
H14B H 1.3251 1.1826 0.1697 0.065 Uiso 1 calc . .
H14C H 1.3953 1.0784 0.0993 0.065 Uiso 1 calc . .
C15 C 0.8139(3) 0.4964(2) 0.08372(17) 0.0352(6) Uani 1 d . .
H15A H 0.8406 0.4968 0.0189 0.053 Uiso 1 calc . .
H15B H 0.9025 0.4735 0.1059 0.053 Uiso 1 calc . .
H15C H 0.7503 0.5713 0.1084 0.053 Uiso 1 calc . .
C16 C 0.7332(3) 0.4150(2) 0.11171(16) 0.0302(5) Uani 1 d . .
H16A H 0.7926 0.3417 0.0806 0.036 Uiso 1 calc . .
H16B H 0.6395 0.4421 0.0938 0.036 Uiso 1 calc . .
C17 C 0.7028(3) 0.4014(2) 0.21202(15) 0.0262(5) Uani 1 d . .
H17A H 0.7961 0.3664 0.2295 0.031 Uiso 1 calc . .
H17B H 0.6517 0.4753 0.2437 0.031 Uiso 1 calc . .
C18 C 0.6089(2) 0.32945(19) 0.23737(15) 0.0236(5) Uani 1 d . .
H18A H 0.517 0.3657 0.2185 0.028 Uiso 1 calc . .
H18B H 0.6606 0.2572 0.2032 0.028 Uiso 1 calc . .
C19 C 0.4767(2) 0.23437(19) 0.34144(15) 0.0243(5) Uani 1 d . .
H19A H 0.3927 0.2737 0.3158 0.029 Uiso 1 calc . .
H19B H 0.5354 0.1649 0.3046 0.029 Uiso 1 calc . .
C20 C 0.4183(3) 0.2036(2) 0.43430(16) 0.0288(5) Uani 1 d . .
H20A H 0.3727 0.2713 0.4745 0.035 Uiso 1 calc . .
H20B H 0.4998 0.1516 0.4566 0.035 Uiso 1 calc . .
C21 C 0.3060(3) 0.1495(2) 0.43413(18) 0.0342(6) Uani 1 d . .
H21A H 0.2208 0.2043 0.4169 0.041 Uiso 1 calc . .
H21B H 0.3492 0.0866 0.3892 0.041 Uiso 1 calc . .
C22 C 0.2545(3) 0.1072(2) 0.52362(19) 0.0415(7) Uani 1 d . .
H22A H 0.1874 0.0689 0.5191 0.062 Uiso 1 calc . .
H22B H 0.204 0.17 0.5674 0.062 Uiso 1 calc . .
H22C H 0.3388 0.0553 0.5422 0.062 Uiso 1 calc . .
C23 C 1.0417(3) -0.0238(2) 0.3156(2) 0.0402(6) Uani 1 d . .
H23A H 1.1282 -0.05 0.3398 0.06 Uiso 1 calc . .
H23B H 1.0719 -0.0188 0.2513 0.06 Uiso 1 calc . .
H23C H 0.9891 -0.0761 0.3284 0.06 Uiso 1 calc . .
C24 C 0.9418(3) 0.0908(2) 0.35805(18) 0.0324(5) Uani 1 d . .
H24A H 0.9114 0.0854 0.423 0.039 Uiso 1 calc . .
H24B H 0.9965 0.1428 0.347 0.039 Uiso 1 calc . .
C25 C 0.8063(3) 0.1368(2) 0.32128(16) 0.0273(5) Uani 1 d . .
H25A H 0.8358 0.1465 0.2569 0.033 Uiso 1 calc . .
H25B H 0.7537 0.0835 0.3297 0.033 Uiso 1 calc . .
C26 C 0.7059(2) 0.24796(19) 0.36844(15) 0.0244(5) Uani 1 d . .
H26A H 0.7627 0.2981 0.3633 0.029 Uiso 1 calc . .
H26B H 0.6746 0.236 0.4322 0.029 Uiso 1 calc . .
C27 C 0.4870(2) 0.41402(18) 0.39193(15) 0.0235(5) Uani 1 d . .
H27A H 0.4746 0.3954 0.455 0.028 Uiso 1 calc . .
H27B H 0.5479 0.4615 0.3811 0.028 Uiso 1 calc . .
C28 C 0.3381(3) 0.4813(2) 0.37721(17) 0.0294(5) Uani 1 d . .
H28A H 0.2783 0.4333 0.3823 0.035 Uiso 1 calc . .
H28B H 0.3493 0.5094 0.3168 0.035 Uiso 1 calc . .
C29 C 0.2611(3) 0.5791(2) 0.44577(17) 0.0306(5) Uani 1 d . .
H29A H 0.2524 0.5504 0.506 0.037 Uiso 1 calc . .
H29B H 0.3213 0.6268 0.44 0.037 Uiso 1 calc . .
C30 C 0.1095(3) 0.6491(3) 0.4351(2) 0.0454(7) Uani 1 d . .
H30A H 0.0632 0.7087 0.4819 0.068 Uiso 1 calc . .
H30B H 0.0499 0.6021 0.4397 0.068 Uiso 1 calc . .
H30C H 0.1179 0.6817 0.377 0.068 Uiso 1 calc . .
O1 O 0.57729(19) 0.63761(14) 0.39507(11) 0.0295(4) Uani 1 d . .
O2 O 0.32864(19) 0.83234(16) 0.42784(11) 0.0328(4) Uani 1 d . .
O3 O 0.44436(18) 0.91022(14) 0.31923(11) 0.0295(4) Uani 1 d . .
O4 O 0.64781(18) 1.01977(13) 0.18219(11) 0.0257(3) Uani 1 d . .
O5 O 1.01151(17) 0.86683(13) 0.07052(11) 0.0248(3) Uani 1 d . .
O6 O 0.81603(18) 1.07433(13) 0.09009(11) 0.0256(3) Uani 1 d . .
O7 O 0.55594(19) 0.81480(17) 0.12637(12) 0.0358(4) Uani 1 d . .
O8 O 1.1595(2) 1.04520(15) 0.06923(13) 0.0353(4) Uani 1 d . .
N1 N 0.6848(2) 0.74076(17) 0.29680(13) 0.0261(4) Uani 1 d . .
N2 N 0.8408(2) 0.81844(16) 0.17776(13) 0.0237(4) Uani 1 d . .
N3 N 0.5699(2) 0.30656(16) 0.33459(12) 0.0226(4) Uani 1 d . .
Cl1 Cl 1.29344(6) 0.45575(5) 0.13533(4) 0.02869(14) Uani 1 d . .
Cl2 Cl 1.09659(7) 0.36271(5) 0.28900(4) 0.03096(14) Uani 1 d . .
Cu1 Cu 0.63502(3) 0.87691(2) 0.23799(2) 0.02407(10) Uani 1 d . .
Cu2 Cu 1 1 0 0.02354(11) Uani 1 d . .
S1 S 0.39882(7) 0.82535(5) 0.13904(4) 0.03099(15) Uani 1 d . .
S2 S 1.14381(7) 1.14562(5) 0.12303(4) 0.02896(14) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 O2 1.209(3) . ?
C1 O3 1.299(3) . ?
C1 C2 1.565(3) . ?
C2 O1 1.236(3) . ?
C2 N1 1.332(3) . ?
C3 N1 1.388(3) . ?
C3 C8 1.393(3) . ?
C3 C4 1.418(3) . ?
C4 N2 1.400(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.95 . ?
C6 C7 1.394(3) . ?
C6 Cl1 1.738(2) . ?
C7 C8 1.387(3) . ?
C7 Cl2 1.733(2) . ?
C8 H8 0.95 . ?
C9 O6 1.249(3) . ?
C9 O4 1.262(3) . ?
C9 C10 1.545(3) . ?
C10 O5 1.265(3) . ?
C10 N2 1.300(3) . ?
C11 S1 1.787(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 S1 1.787(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 S2 1.787(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 S2 1.793(3) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.528(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.532(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.519(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N3 1.514(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.517(3) . ?
C19 N3 1.518(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.520(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.528(4) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.521(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N3 1.523(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.516(3) . ?
C27 N3 1.525(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.529(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.523(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
O3 Cu1 1.9406(17) . ?
O4 Cu1 2.0339(16) . ?
O5 Cu2 1.9835(16) . ?
O6 Cu2 1.9806(16) . ?
O7 S1 1.5043(18) . ?
O7 Cu1 2.3436(18) . ?
O8 S2 1.5036(18) . ?
O8 Cu2 2.3668(17) . ?
N1 Cu1 1.909(2) . ?
N2 Cu1 1.941(2) . ?
Cu2 O6 1.9806(17) 2_775 ?
Cu2 O5 1.9835(16) 2_775 ?
Cu2 O8 2.3668(17) 2_775 ?

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
O2 C1 O3 125.2(2) . . ?
O2 C1 C2 119.1(2) . . ?
O3 C1 C2 115.7(2) . . ?
O1 C2 N1 127.9(2) . . ?
O1 C2 C1 122.1(2) . . ?
N1 C2 C1 110.0(2) . . ?
N1 C3 C8 126.3(2) . . ?
N1 C3 C4 114.2(2) . . ?
C8 C3 C4 119.5(2) . . ?
N2 C4 C5 126.3(2) . . ?
N2 C4 C3 113.3(2) . . ?
C5 C4 C3 120.5(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 Cl1 118.19(18) . . ?
C7 C6 Cl1 121.04(18) . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 Cl2 117.52(19) . . ?
C6 C7 Cl2 121.70(18) . . ?
C7 C8 C3 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
O6 C9 O4 125.9(2) . . ?
O6 C9 C10 115.6(2) . . ?
O4 C9 C10 118.4(2) . . ?
O5 C10 N2 130.3(2) . . ?
O5 C10 C9 118.0(2) . . ?
N2 C10 C9 111.7(2) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C13 H13A 109.5 . . ?
S2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C16 C17 112.0(2) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 109.73(19) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C17 116.57(18) . . ?
N3 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
N3 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 N3 115.78(18) . . ?
C20 C19 H19A 108.3 . . ?
N3 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N3 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 110.5(2) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 112.7(2) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 111.7(2) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.2(2) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N3 115.78(18) . . ?
C25 C26 H26A 108.3 . . ?
N3 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
N3 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 N3 115.87(18) . . ?
C28 C27 H27A 108.3 . . ?
N3 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
N3 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 110.09(19) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 112.6(2) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 O3 Cu1 113.18(15) . . ?
C9 O4 Cu1 110.57(14) . . ?
C10 O5 Cu2 108.21(14) . . ?
C9 O6 Cu2 109.59(14) . . ?
S1 O7 Cu1 121.08(10) . . ?
S2 O8 Cu2 133.18(11) . . ?
C2 N1 C3 128.2(2) . . ?
C2 N1 Cu1 116.12(16) . . ?
C3 N1 Cu1 115.25(15) . . ?
C10 N2 C4 130.1(2) . . ?
C10 N2 Cu1 115.78(16) . . ?
C4 N2 Cu1 114.11(15) . . ?
C18 N3 C19 105.74(16) . . ?
C18 N3 C26 111.51(17) . . ?
C19 N3 C26 111.07(17) . . ?
C18 N3 C27 111.46(17) . . ?
C19 N3 C27 111.03(17) . . ?
C26 N3 C27 106.14(16) . . ?
N1 Cu1 O3 84.50(8) . . ?
N1 Cu1 N2 82.58(8) . . ?
O3 Cu1 N2 166.23(8) . . ?
N1 Cu1 O4 160.56(8) . . ?
O3 Cu1 O4 108.58(7) . . ?
N2 Cu1 O4 82.83(7) . . ?
N1 Cu1 O7 97.05(8) . . ?
O3 Cu1 O7 91.20(7) . . ?
N2 Cu1 O7 95.10(7) . . ?
O4 Cu1 O7 96.98(7) . . ?
O6 Cu2 O6 180 . 2_775 ?
O6 Cu2 O5 94.88(6) . 2_775 ?
O6 Cu2 O5 85.12(6) 2_775 2_775 ?
O6 Cu2 O5 85.12(6) . . ?
O6 Cu2 O5 94.88(6) 2_775 . ?
O5 Cu2 O5 180 2_775 . ?
O6 Cu2 O8 97.66(7) . . ?
O6 Cu2 O8 82.34(7) 2_775 . ?
O5 Cu2 O8 88.20(6) 2_775 . ?
O5 Cu2 O8 91.80(6) . . ?
O6 Cu2 O8 82.34(7) . 2_775 ?
O6 Cu2 O8 97.66(7) 2_775 2_775 ?
O5 Cu2 O8 91.80(6) 2_775 2_775 ?
O5 Cu2 O8 88.20(6) . 2_775 ?
O8 Cu2 O8 180 . 2_775 ?
O7 S1 C12 107.19(14) . . ?
O7 S1 C11 105.02(12) . . ?
C12 S1 C11 96.97(15) . . ?
O8 S2 C13 106.10(12) . . ?
O8 S2 C14 105.17(12) . . ?
C13 S2 C14 98.11(14) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF


_database_code_depnum_ccdc_archive 'CCDC 951253'
