# Electronic Supplementary Material (ESI) for RSC Advances.
# 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.
#
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#  fide research purposes only. It may contain copyright material
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data_cu(1)bip

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H51 Cu4 N8 O4 S4'
_chemical_formula_weight         1426.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C1c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.729(3)
_cell_length_b                   18.1887(13)
_cell_length_c                   17.000(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.629(14)
_cell_angle_gamma                90.00
_cell_volume                     6172.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1693
_cell_measurement_theta_min      3.0239
_cell_measurement_theta_max      29.0655

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2908
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11398
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.2975
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5450
_reflns_number_gt                4000
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(5)
_refine_ls_number_reflns         7113
_refine_ls_number_parameters     619
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2469
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_restrained_S_all      0.792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu01 Cu 0.5915(3) 0.19865(13) 0.7075(4) 0.0514(10) Uani 1 1 d U . .
Cu02 Cu 0.5921(3) 0.55642(14) 0.7835(4) 0.0710(12) Uani 1 1 d . . .
Cu03 Cu 0.6182(3) 0.05116(14) 0.7107(4) 0.0524(10) Uani 1 1 d . . .
Cu04 Cu 0.5684(3) 0.70447(15) 0.7771(4) 0.0796(13) Uani 1 1 d U . .
S005 S 0.5369(4) 0.1038(3) 0.6133(4) 0.0368(5) Uani 1 1 d . . .
S006 S 0.6534(4) 0.6551(3) 0.8713(5) 0.057(2) Uani 1 1 d U . .
S007 S 0.4796(6) 0.5892(5) 0.7436(6) 0.1073(9) Uani 1 1 d . . .
S008 S 0.6970(4) 0.1601(2) 0.7565(4) 0.0316(5) Uani 1 1 d . . .
C8 C 0.7109(10) 0.1296(11) 0.8538(13) 0.050(6) Uani 1 1 d DU . .
O010 O 0.6709(8) 0.1495(7) 0.8956(9) 0.046(4) Uani 1 1 d DU . .
O011 O 0.7131(9) 0.6695(8) 0.7648(10) 0.069(5) Uani 1 1 d DU . .
O012 O 0.5199(6) 0.6070(7) 0.6114(8) 0.045(4) Uani 1 1 d DU . .
C6 C 0.7239(10) 0.6464(10) 0.8359(11) 0.039(5) Uani 1 1 d DU . .
N014 N 0.6146(8) -0.0181(6) 0.8075(8) 0.045(5) Uani 1 1 d GU . .
C2 C 0.5722(7) -0.0068(6) 0.8573(9) 0.063(7) Uani 1 1 d GU . .
H2 H 0.5449 0.0347 0.8500 0.075 Uiso 1 1 calc R . .
C029 C 0.5705(8) -0.0574(7) 0.9179(9) 0.047(6) Uani 1 1 d GU . .
H029 H 0.5422 -0.0498 0.9512 0.056 Uiso 1 1 calc R . .
C039 C 0.6113(9) -0.1193(6) 0.9288(8) 0.055(7) Uani 1 1 d GU . .
H039 H 0.6102 -0.1532 0.9694 0.066 Uiso 1 1 calc R . .
C045 C 0.6537(8) -0.1306(6) 0.8791(10) 0.056(7) Uani 1 1 d GU . .
H045 H 0.6810 -0.1720 0.8864 0.067 Uiso 1 1 calc R . .
C076 C 0.6554(7) -0.0800(7) 0.8184(9) 0.035(5) Uani 1 1 d GU . .
C3 C 0.8249(8) 0.0800(7) 0.8579(8) 0.053(7) Uani 1 1 d GU . .
H3 H 0.8278 0.1125 0.8168 0.064 Uiso 1 1 calc R . .
C12 C 0.7700(7) 0.0825(7) 0.8901(9) 0.041(5) Uani 1 1 d GDU . .
C021 C 0.7657(7) 0.0338(8) 0.9514(9) 0.039(6) Uani 1 1 d GU . .
H021 H 0.7289 0.0354 0.9730 0.046 Uiso 1 1 calc R . .
C025 C 0.8162(9) -0.0174(7) 0.9806(9) 0.061(8) Uani 1 1 d GU . .
H025 H 0.8133 -0.0500 1.0217 0.073 Uiso 1 1 calc R . .
C040 C 0.8711(8) -0.0199(7) 0.9484(10) 0.057(8) Uani 1 1 d GU . .
H040 H 0.9050 -0.0542 0.9680 0.069 Uiso 1 1 calc R . .
C057 C 0.8754(7) 0.0288(9) 0.8870(10) 0.061(7) Uani 1 1 d GU . .
H057 H 0.9122 0.0271 0.8655 0.073 Uiso 1 1 calc R . .
C022 C 0.2979(8) 0.1990(9) 0.5998(10) 0.064(8) Uani 1 1 d GU . .
H022 H 0.2579 0.1950 0.6143 0.077 Uiso 1 1 calc R . .
C037 C 0.3050(7) 0.2527(8) 0.5445(10) 0.054(6) Uani 1 1 d GU . .
H037 H 0.2697 0.2844 0.5219 0.065 Uiso 1 1 calc R . .
C035 C 0.3649(9) 0.2588(6) 0.5228(9) 0.042(5) Uani 1 1 d GU . .
H035 H 0.3696 0.2947 0.4858 0.050 Uiso 1 1 calc R . .
C049 C 0.4176(7) 0.2113(8) 0.5565(10) 0.044(6) Uani 1 1 d GU . .
H049 H 0.4576 0.2154 0.5421 0.053 Uiso 1 1 calc R . .
C067 C 0.4105(8) 0.1577(7) 0.6119(10) 0.043(7) Uani 1 1 d GU . .
C069 C 0.3507(10) 0.1516(8) 0.6335(9) 0.073(9) Uani 1 1 d G . .
H069 H 0.3459 0.1157 0.6705 0.088 Uiso 1 1 calc R . .
C13 C 0.4669(10) 0.2459(9) 0.8677(10) 0.070(8) Uani 1 1 d GU . .
H13 H 0.4530 0.2251 0.9103 0.084 Uiso 1 1 calc R . .
C1 C 0.5117(9) 0.2085(6) 0.8343(10) 0.065(7) Uani 1 1 d GU . .
H1 H 0.5278 0.1627 0.8546 0.078 Uiso 1 1 calc R . .
N9 N 0.5325(8) 0.2397(8) 0.7705(10) 0.056(5) Uani 1 1 d GU . .
C047 C 0.5084(9) 0.3083(8) 0.7402(9) 0.065(6) Uani 1 1 d GU . .
C066 C 0.4636(9) 0.3457(7) 0.7735(11) 0.069(7) Uani 1 1 d GU . .
H066 H 0.4475 0.3915 0.7532 0.083 Uiso 1 1 calc R . .
C082 C 0.4428(9) 0.3145(9) 0.8373(12) 0.088(9) Uani 1 1 d GU . .
H082 H 0.4129 0.3395 0.8596 0.105 Uiso 1 1 calc R . .
O1 O 0.4569(8) 0.0615(6) 0.7033(9) 0.043(4) Uani 1 1 d U . .
C024 C 0.7722(8) 0.5469(8) 0.9388(10) 0.048(7) Uani 1 1 d GU . .
H024 H 0.7336 0.5455 0.9566 0.057 Uiso 1 1 calc R . .
C026 C 0.7772(7) 0.5966(7) 0.8785(9) 0.031(6) Uani 1 1 d GDU . .
C041 C 0.8350(8) 0.5986(7) 0.8518(8) 0.037(5) Uani 1 1 d GU . .
H041 H 0.8383 0.6319 0.8115 0.045 Uiso 1 1 calc R . .
C048 C 0.8877(7) 0.5511(8) 0.8854(10) 0.055(7) Uani 1 1 d GU . .
H048 H 0.9263 0.5524 0.8675 0.066 Uiso 1 1 calc R . .
C055 C 0.8827(8) 0.5014(8) 0.9456(10) 0.064(8) Uani 1 1 d GU . .
H055 H 0.9179 0.4696 0.9680 0.077 Uiso 1 1 calc R . .
C079 C 0.8249(10) 0.4993(8) 0.9723(9) 0.09472(18) Uani 1 1 d GU . .
H079 H 0.8216 0.4661 1.0126 0.114 Uiso 1 1 calc R . .
C043 C 0.3518(10) 0.6635(8) 0.6474(9) 0.074(3) Uani 1 1 d G . .
H043 H 0.3516 0.6343 0.6923 0.088 Uiso 1 1 calc R . .
C051 C 0.2958(8) 0.7053(10) 0.6100(12) 0.084(10) Uani 1 1 d G . .
H051 H 0.2582 0.7042 0.6298 0.101 Uiso 1 1 calc R . .
C052 C 0.2961(8) 0.7489(9) 0.5429(12) 0.064(8) Uani 1 1 d GU . .
H052 H 0.2586 0.7769 0.5179 0.076 Uiso 1 1 calc R . .
C059 C 0.3523(10) 0.7506(8) 0.5132(10) 0.071(8) Uani 1 1 d GU . .
H059 H 0.3525 0.7797 0.4683 0.086 Uiso 1 1 calc R . .
C074 C 0.4083(8) 0.7087(10) 0.5506(12) 0.074(3) Uani 1 1 d G . .
H074 H 0.4459 0.7099 0.5307 0.089 Uiso 1 1 calc R . .
C075 C 0.4080(8) 0.6652(8) 0.6177(11) 0.049(7) Uani 1 1 d GDU . .
C14 C 0.5841(8) 0.3154(7) 0.5711(9) 0.046(6) Uani 1 1 d GU . .
H14 H 0.6112 0.2853 0.5493 0.055 Uiso 1 1 calc R . .
N10 N 0.5660(8) 0.2933(6) 0.6405(9) 0.046(5) Uani 1 1 d GU . .
C053 C 0.5255(9) 0.3383(8) 0.6732(8) 0.045(5) Uani 1 1 d GU . .
C060 C 0.5032(9) 0.4053(8) 0.6366(11) 0.069(6) Uani 1 1 d GU . .
H060 H 0.4762 0.4354 0.6585 0.083 Uiso 1 1 calc R . .
C064 C 0.5214(9) 0.4273(7) 0.5672(11) 0.079(8) Uani 1 1 d GU . .
H064 H 0.5064 0.4722 0.5427 0.095 Uiso 1 1 calc R . .
C071 C 0.5618(9) 0.3824(8) 0.5345(9) 0.064(7) Uani 1 1 d GU . .
H071 H 0.5739 0.3972 0.4881 0.076 Uiso 1 1 calc R . .
C18 C 0.4846(9) 0.8330(8) 0.7325(9) 0.046(6) Uani 1 1 d GU . .
N14 N 0.4948(8) 0.7748(7) 0.7874(11) 0.071(7) Uani 1 1 d GU . .
C063 C 0.4568(10) 0.7694(8) 0.8432(10) 0.070(8) Uani 1 1 d GU . .
H063 H 0.4637 0.7304 0.8799 0.084 Uiso 1 1 calc R . .
C080 C 0.4086(10) 0.8222(11) 0.8441(11) 0.1047(4) Uani 1 1 d GU . .
H080 H 0.3832 0.8186 0.8814 0.126 Uiso 1 1 calc R . .
C081 C 0.3984(9) 0.8805(9) 0.7892(13) 0.117(11) Uani 1 1 d GU . .
H081 H 0.3661 0.9158 0.7898 0.140 Uiso 1 1 calc R . .
C084 C 0.4364(9) 0.8859(7) 0.7334(10) 0.075(7) Uani 1 1 d GU . .
H084 H 0.4295 0.9249 0.6967 0.090 Uiso 1 1 calc R . .
C15 C 0.5852(8) 0.4425(8) 0.9115(10) 0.065(8) Uani 1 1 d GU . .
H15 H 0.5561 0.4743 0.9280 0.078 Uiso 1 1 calc R . .
N11 N 0.6103(8) 0.4614(6) 0.8462(10) 0.060(6) Uani 1 1 d GU . .
C031 C 0.6538(8) 0.4140(7) 0.8216(9) 0.034(4) Uani 1 1 d GU . .
C061 C 0.6721(8) 0.3477(7) 0.8623(10) 0.050(5) Uani 1 1 d GU . .
H061 H 0.7011 0.3160 0.8458 0.060 Uiso 1 1 calc R . .
C062 C 0.6470(9) 0.3289(7) 0.9276(9) 0.0722(16) Uani 1 1 d GU . .
H062 H 0.6592 0.2846 0.9548 0.087 Uiso 1 1 calc R . .
C085 C 0.6035(9) 0.3763(9) 0.9522(8) 0.061(7) Uani 1 1 d GU . .
H085 H 0.5867 0.3637 0.9959 0.073 Uiso 1 1 calc R . .
C17 C 0.6092(8) 0.7702(7) 0.6293(11) 0.071(8) Uani 1 1 d GU . .
H17 H 0.6387 0.7309 0.6333 0.086 Uiso 1 1 calc R . .
N13 N 0.5690(9) 0.7751(7) 0.6827(9) 0.055(5) Uani 1 1 d GU . .
C054 C 0.5250(8) 0.8338(9) 0.6768(10) 0.052(6) Uani 1 1 d GU . .
C072 C 0.5212(8) 0.8875(7) 0.6176(11) 0.067(8) Uani 1 1 d GU . .
H072 H 0.4918 0.9268 0.6136 0.081 Uiso 1 1 calc R . .
C073 C 0.5614(9) 0.8826(8) 0.5642(9) 0.070(8) Uani 1 1 d GU . .
H073 H 0.5589 0.9185 0.5246 0.084 Uiso 1 1 calc R . .
C086 C 0.6054(8) 0.8239(9) 0.5701(10) 0.061(7) Uani 1 1 d GU . .
H086 H 0.6324 0.8206 0.5345 0.073 Uiso 1 1 calc R . .
C11 C 0.7329(10) -0.0228(8) 0.6556(9) 0.085(10) Uani 1 1 d G . .
H11 H 0.7305 0.0149 0.6179 0.101 Uiso 1 1 calc R . .
N7 N 0.6906(8) -0.0226(7) 0.7065(10) 0.057(5) Uani 1 1 d GU . .
C046 C 0.6942(8) -0.0790(8) 0.7628(9) 0.038(5) Uani 1 1 d GU . .
C068 C 0.7403(9) -0.1355(7) 0.7681(10) 0.079(8) Uani 1 1 d GU . .
H068 H 0.7428 -0.1733 0.8057 0.095 Uiso 1 1 calc R . .
C078 C 0.7827(8) -0.1358(8) 0.7171(12) 0.095(9) Uani 1 1 d GU . .
H078 H 0.8135 -0.1736 0.7207 0.114 Uiso 1 1 calc R . .
C088 C 0.7790(9) -0.0794(11) 0.6609(11) 0.077(8) Uani 1 1 d GU . .
C16 C 0.7192(11) 0.4979(12) 0.6287(11) 0.105(11) Uani 1 1 d GU . .
H16 H 0.7327 0.5183 0.5857 0.126 Uiso 1 1 calc R . .
C032 C 0.7422(10) 0.4287(11) 0.6583(13) 0.0986(4) Uani 1 1 d GU . .
H032 H 0.7711 0.4030 0.6350 0.118 Uiso 1 1 calc R . .
C033 C 0.7219(9) 0.3981(8) 0.7227(12) 0.083(9) Uani 1 1 d GU . .
H033 H 0.7374 0.3519 0.7425 0.100 Uiso 1 1 calc R . .
C058 C 0.6787(9) 0.4366(8) 0.7576(9) 0.051(5) Uani 1 1 d GU . .
N12 N 0.6557(8) 0.5058(8) 0.7280(10) 0.053(5) Uani 1 1 d GU . .
C090 C 0.6759(10) 0.5364(8) 0.6636(11) 0.0949(9) Uani 1 1 d GU . .
H090 H 0.6605 0.5826 0.6438 0.114 Uiso 1 1 calc R . .
C7 C 0.4661(12) 0.1036(10) 0.6464(13) 0.043(6) Uani 1 1 d U . .
C9 C 0.4723(7) 0.6204(12) 0.6404(12) 0.058(7) Uani 1 1 d DU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu01 N9 1.977(13) . ?
Cu01 N10 2.054(10) . ?
Cu01 S008 2.232(7) . ?
Cu01 S005 2.418(7) . ?
Cu01 Cu03 2.737(4) . ?
Cu02 N11 2.013(11) . ?
Cu02 N12 2.036(13) . ?
Cu02 S007 2.325(11) . ?
Cu02 S006 2.457(7) . ?
Cu02 Cu04 2.734(4) . ?
Cu03 N7 2.027(12) . ?
Cu03 N014 2.089(10) . ?
Cu03 S005 2.236(7) . ?
Cu03 S008 2.552(6) . ?
Cu04 N14 2.033(13) . ?
Cu04 N13 2.059(12) . ?
Cu04 S006 2.226(8) . ?
Cu04 S007 2.747(11) . ?
S005 C7 1.71(3) . ?
S006 C6 1.73(2) . ?
S007 C9 1.81(2) . ?
S008 C8 1.69(2) . ?
C8 O010 1.282(16) . ?
C8 C12 1.487(16) . ?
O011 C6 1.241(15) . ?
O012 C9 1.241(2) . ?
C6 C026 1.462(16) . ?
N014 C2 1.3900 . ?
N014 C076 1.3900 . ?
C2 C029 1.3900 . ?
C2 H2 0.9300 . ?
C029 C039 1.3900 . ?
C029 H029 0.9300 . ?
C039 C045 1.3900 . ?
C039 H039 0.9300 . ?
C045 C076 1.3900 . ?
C045 H045 0.9300 . ?
C076 C046 1.398(16) . ?
C3 C12 1.3900 . ?
C3 C057 1.3900 . ?
C3 H3 0.9300 . ?
C12 C021 1.3900 . ?
C021 C025 1.3900 . ?
C021 H021 0.9300 . ?
C025 C040 1.3900 . ?
C025 H025 0.9300 . ?
C040 C057 1.3900 . ?
C040 H040 0.9300 . ?
C057 H057 0.9300 . ?
C022 C037 1.3900 . ?
C022 C069 1.3900 . ?
C022 H022 0.9300 . ?
C037 C035 1.3900 . ?
C037 H037 0.9300 . ?
C035 C049 1.3900 . ?
C035 H035 0.9300 . ?
C049 C067 1.3900 . ?
C049 H049 0.9300 . ?
C067 C069 1.3900 . ?
C067 C7 1.51(2) . ?
C069 H069 0.9300 . ?
C13 C1 1.3900 . ?
C13 C082 1.3900 . ?
C13 H13 0.9300 . ?
C1 N9 1.3900 . ?
C1 H1 0.9300 . ?
N9 C047 1.3900 . ?
C047 C053 1.391(16) . ?
C047 C066 1.3900 . ?
C066 C082 1.3900 . ?
C066 H066 0.9300 . ?
C082 H082 0.9300 . ?
O1 C7 1.29(2) . ?
C024 C026 1.3900 . ?
C024 C079 1.3900 . ?
C024 H024 0.9300 . ?
C026 C041 1.3900 . ?
C041 C048 1.3900 . ?
C041 H041 0.9300 . ?
C048 C055 1.3900 . ?
C048 H048 0.9300 . ?
C055 C079 1.3900 . ?
C055 H055 0.9300 . ?
C079 H079 0.9300 . ?
C043 C051 1.3900 . ?
C043 C075 1.3900 . ?
C043 H043 0.9300 . ?
C051 C052 1.3900 . ?
C051 H051 0.9300 . ?
C052 C059 1.3900 . ?
C052 H052 0.9300 . ?
C059 C074 1.3900 . ?
C059 H059 0.9300 . ?
C074 C075 1.3900 . ?
C074 H074 0.9300 . ?
C075 C9 1.520(15) . ?
C14 N10 1.3900 . ?
C14 C071 1.3900 . ?
C14 H14 0.9300 . ?
N10 C053 1.3900 . ?
C053 C060 1.3900 . ?
C060 C064 1.3900 . ?
C060 H060 0.9300 . ?
C064 C071 1.3900 . ?
C064 H064 0.9300 . ?
C071 H071 0.9300 . ?
C18 N14 1.3900 . ?
C18 C084 1.3900 . ?
C18 C054 1.424(18) . ?
N14 C063 1.3900 . ?
C063 C080 1.3900 . ?
C063 H063 0.9300 . ?
C080 C081 1.3900 . ?
C080 H080 0.9300 . ?
C081 C084 1.3900 . ?
C081 H081 0.9300 . ?
C084 H084 0.9300 . ?
C15 N11 1.3900 . ?
C15 C085 1.3900 . ?
C15 H15 0.9300 . ?
N11 C031 1.3900 . ?
C031 C061 1.3900 . ?
C031 C058 1.387(17) . ?
C061 C062 1.3900 . ?
C061 H061 0.9300 . ?
C062 C085 1.3900 . ?
C062 H062 0.9300 . ?
C085 H085 0.9300 . ?
C17 N13 1.3900 . ?
C17 C086 1.3900 . ?
C17 H17 0.9300 . ?
N13 C054 1.3900 . ?
C054 C072 1.3900 . ?
C072 C073 1.3900 . ?
C072 H072 0.9300 . ?
C073 C086 1.3900 . ?
C073 H073 0.9300 . ?
C086 H086 0.9300 . ?
C11 N7 1.3900 . ?
C11 C088 1.3900 . ?
C11 H11 0.9300 . ?
N7 C046 1.3900 . ?
C046 C068 1.3900 . ?
C068 C078 1.3900 . ?
C068 H068 0.9300 . ?
C078 C088 1.3900 . ?
C078 H078 0.9300 . ?
C16 C032 1.3900 . ?
C16 C090 1.3900 . ?
C16 H16 0.9300 . ?
C032 C033 1.3900 . ?
C032 H032 0.9300 . ?
C033 C058 1.3900 . ?
C033 H033 0.9300 . ?
C058 N12 1.3900 . ?
N12 C090 1.3900 . ?
C090 H090 0.9300 . ?

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
N9 Cu01 N10 83.0(6) . . ?
N9 Cu01 S008 127.1(5) . . ?
N10 Cu01 S008 123.4(5) . . ?
N9 Cu01 S005 112.3(5) . . ?
N10 Cu01 S005 103.1(4) . . ?
S008 Cu01 S005 105.1(2) . . ?
N9 Cu01 Cu03 120.7(5) . . ?
N10 Cu01 Cu03 148.6(4) . . ?
S008 Cu01 Cu03 60.81(15) . . ?
S005 Cu01 Cu03 50.95(16) . . ?
N11 Cu02 N12 78.7(6) . . ?
N11 Cu02 S007 113.9(5) . . ?
N12 Cu02 S007 134.8(5) . . ?
N11 Cu02 S006 108.3(5) . . ?
N12 Cu02 S006 108.6(5) . . ?
S007 Cu02 S006 107.7(3) . . ?
N11 Cu02 Cu04 150.8(5) . . ?
N12 Cu02 Cu04 124.0(5) . . ?
S007 Cu02 Cu04 65.2(3) . . ?
S006 Cu02 Cu04 50.44(18) . . ?
N7 Cu03 N014 79.2(6) . . ?
N7 Cu03 S005 132.4(5) . . ?
N014 Cu03 S005 131.4(5) . . ?
N7 Cu03 S008 96.1(5) . . ?
N014 Cu03 S008 112.6(4) . . ?
S005 Cu03 S008 100.7(2) . . ?
N7 Cu03 Cu01 142.7(5) . . ?
N014 Cu03 Cu01 123.8(4) . . ?
S005 Cu03 Cu01 57.13(17) . . ?
S008 Cu03 Cu01 49.78(15) . . ?
N14 Cu04 N13 80.6(7) . . ?
N14 Cu04 S006 131.2(5) . . ?
N13 Cu04 S006 130.0(6) . . ?
N14 Cu04 Cu02 138.3(5) . . ?
N13 Cu04 Cu02 127.3(5) . . ?
S006 Cu04 Cu02 58.31(18) . . ?
N14 Cu04 S007 91.2(5) . . ?
N13 Cu04 S007 117.3(5) . . ?
S006 Cu04 S007 101.4(3) . . ?
Cu02 Cu04 S007 50.2(2) . . ?
C7 S005 Cu03 107.4(8) . . ?
C7 S005 Cu01 94.3(7) . . ?
Cu03 S005 Cu01 71.9(2) . . ?
C6 S006 Cu04 111.4(7) . . ?
C6 S006 Cu02 94.0(7) . . ?
Cu04 S006 Cu02 71.2(2) . . ?
C9 S007 Cu02 100.3(7) . . ?
C9 S007 Cu04 80.7(8) . . ?
Cu02 S007 Cu04 64.6(3) . . ?
C8 S008 Cu01 111.0(7) . . ?
C8 S008 Cu03 88.3(8) . . ?
Cu01 S008 Cu03 69.41(18) . . ?
O010 C8 C12 121.1(19) . . ?
O010 C8 S008 119.0(14) . . ?
C12 C8 S008 119.9(14) . . ?
O011 C6 C026 127(2) . . ?
O011 C6 S006 111.1(15) . . ?
C026 C6 S006 118.7(14) . . ?
C2 N014 C076 120.0 . . ?
C2 N014 Cu03 123.6(8) . . ?
C076 N014 Cu03 116.4(8) . . ?
C029 C2 N014 120.0 . . ?
C029 C2 H2 120.0 . . ?
N014 C2 H2 120.0 . . ?
C2 C029 C039 120.0 . . ?
C2 C029 H029 120.0 . . ?
C039 C029 H029 120.0 . . ?
C029 C039 C045 120.0 . . ?
C029 C039 H039 120.0 . . ?
C045 C039 H039 120.0 . . ?
C076 C045 C039 120.0 . . ?
C076 C045 H045 120.0 . . ?
C039 C045 H045 120.0 . . ?
C045 C076 N014 120.0 . . ?
C045 C076 C046 130.1(12) . . ?
N014 C076 C046 109.9(12) . . ?
C12 C3 C057 120.0 . . ?
C12 C3 H3 120.0 . . ?
C057 C3 H3 120.0 . . ?
C3 C12 C021 120.0 . . ?
C3 C12 C8 121.7(13) . . ?
C021 C12 C8 117.9(13) . . ?
C12 C021 C025 120.0 . . ?
C12 C021 H021 120.0 . . ?
C025 C021 H021 120.0 . . ?
C021 C025 C040 120.0 . . ?
C021 C025 H025 120.0 . . ?
C040 C025 H025 120.0 . . ?
C057 C040 C025 120.0 . . ?
C057 C040 H040 120.0 . . ?
C025 C040 H040 120.0 . . ?
C040 C057 C3 120.0 . . ?
C040 C057 H057 120.0 . . ?
C3 C057 H057 120.0 . . ?
C037 C022 C069 120.0 . . ?
C037 C022 H022 120.0 . . ?
C069 C022 H022 120.0 . . ?
C035 C037 C022 120.0 . . ?
C035 C037 H037 120.0 . . ?
C022 C037 H037 120.0 . . ?
C037 C035 C049 120.0 . . ?
C037 C035 H035 120.0 . . ?
C049 C035 H035 120.0 . . ?
C067 C049 C035 120.0 . . ?
C067 C049 H049 120.0 . . ?
C035 C049 H049 120.0 . . ?
C049 C067 C069 120.0 . . ?
C049 C067 C7 120.8(15) . . ?
C069 C067 C7 119.2(15) . . ?
C067 C069 C022 120.0 . . ?
C067 C069 H069 120.0 . . ?
C022 C069 H069 120.0 . . ?
C1 C13 C082 120.0 . . ?
C1 C13 H13 120.0 . . ?
C082 C13 H13 120.0 . . ?
N9 C1 C13 120.0 . . ?
N9 C1 H1 120.0 . . ?
C13 C1 H1 120.0 . . ?
C1 N9 C047 120.0 . . ?
C1 N9 Cu01 129.4(9) . . ?
C047 N9 Cu01 110.5(9) . . ?
C053 C047 N9 120.7(14) . . ?
C053 C047 C066 119.2(14) . . ?
N9 C047 C066 120.0 . . ?
C082 C066 C047 120.0 . . ?
C082 C066 H066 120.0 . . ?
C047 C066 H066 120.0 . . ?
C066 C082 C13 120.0 . . ?
C066 C082 H082 120.0 . . ?
C13 C082 H082 120.0 . . ?
C026 C024 C079 120.0 . . ?
C026 C024 H024 120.0 . . ?
C079 C024 H024 120.0 . . ?
C024 C026 C041 120.0 . . ?
C024 C026 C6 124.8(14) . . ?
C041 C026 C6 115.1(14) . . ?
C026 C041 C048 120.0 . . ?
C026 C041 H041 120.0 . . ?
C048 C041 H041 120.0 . . ?
C055 C048 C041 120.0 . . ?
C055 C048 H048 120.0 . . ?
C041 C048 H048 120.0 . . ?
C079 C055 C048 120.0 . . ?
C079 C055 H055 120.0 . . ?
C048 C055 H055 120.0 . . ?
C055 C079 C024 120.0 . . ?
C055 C079 H079 120.0 . . ?
C024 C079 H079 120.0 . . ?
C051 C043 C075 120.0 . . ?
C051 C043 H043 120.0 . . ?
C075 C043 H043 120.0 . . ?
C043 C051 C052 120.0 . . ?
C043 C051 H051 120.0 . . ?
C052 C051 H051 120.0 . . ?
C059 C052 C051 120.0 . . ?
C059 C052 H052 120.0 . . ?
C051 C052 H052 120.0 . . ?
C052 C059 C074 120.0 . . ?
C052 C059 H059 120.0 . . ?
C074 C059 H059 120.0 . . ?
C075 C074 C059 120.0 . . ?
C075 C074 H074 120.0 . . ?
C059 C074 H074 120.0 . . ?
C074 C075 C043 120.0 . . ?
C074 C075 C9 108.5(16) . . ?
C043 C075 C9 131.3(16) . . ?
N10 C14 C071 120.0 . . ?
N10 C14 H14 120.0 . . ?
C071 C14 H14 120.0 . . ?
C053 N10 C14 120.0 . . ?
C053 N10 Cu01 111.4(8) . . ?
C14 N10 Cu01 128.6(9) . . ?
C047 C053 N10 114.3(13) . . ?
C047 C053 C060 125.7(13) . . ?
N10 C053 C060 120.0 . . ?
C053 C060 C064 120.0 . . ?
C053 C060 H060 120.0 . . ?
C064 C060 H060 120.0 . . ?
C071 C064 C060 120.0 . . ?
C071 C064 H064 120.0 . . ?
C060 C064 H064 120.0 . . ?
C064 C071 C14 120.0 . . ?
C064 C071 H071 120.0 . . ?
C14 C071 H071 120.0 . . ?
N14 C18 C084 120.0 . . ?
N14 C18 C054 116.3(13) . . ?
C084 C18 C054 123.7(13) . . ?
C18 N14 C063 120.0 . . ?
C18 N14 Cu04 113.8(10) . . ?
C063 N14 Cu04 126.2(10) . . ?
C080 C063 N14 120.0 . . ?
C080 C063 H063 120.0 . . ?
N14 C063 H063 120.0 . . ?
C063 C080 C081 120.0 . . ?
C063 C080 H080 120.0 . . ?
C081 C080 H080 120.0 . . ?
C084 C081 C080 120.0 . . ?
C084 C081 H081 120.0 . . ?
C080 C081 H081 120.0 . . ?
C081 C084 C18 120.0 . . ?
C081 C084 H084 120.0 . . ?
C18 C084 H084 120.0 . . ?
N11 C15 C085 120.0 . . ?
N11 C15 H15 120.0 . . ?
C085 C15 H15 120.0 . . ?
C031 N11 C15 120.0 . . ?
C031 N11 Cu02 114.7(8) . . ?
C15 N11 Cu02 125.3(8) . . ?
C061 C031 N11 120.0 . . ?
C061 C031 C058 122.6(12) . . ?
N11 C031 C058 117.4(12) . . ?
C031 C061 C062 120.0 . . ?
C031 C061 H061 120.0 . . ?
C062 C061 H061 120.0 . . ?
C085 C062 C061 120.0 . . ?
C085 C062 H062 120.0 . . ?
C061 C062 H062 120.0 . . ?
C062 C085 C15 120.0 . . ?
C062 C085 H085 120.0 . . ?
C15 C085 H085 120.0 . . ?
N13 C17 C086 120.0 . . ?
N13 C17 H17 120.0 . . ?
C086 C17 H17 120.0 . . ?
C17 N13 C054 120.0 . . ?
C17 N13 Cu04 126.8(9) . . ?
C054 N13 Cu04 113.2(9) . . ?
C072 C054 N13 120.0 . . ?
C072 C054 C18 124.1(13) . . ?
N13 C054 C18 115.9(13) . . ?
C073 C072 C054 120.0 . . ?
C073 C072 H072 120.0 . . ?
C054 C072 H072 120.0 . . ?
C072 C073 C086 120.0 . . ?
C072 C073 H073 120.0 . . ?
C086 C073 H073 120.0 . . ?
C073 C086 C17 120.0 . . ?
C073 C086 H086 120.0 . . ?
C17 C086 H086 120.0 . . ?
N7 C11 C088 120.0 . . ?
N7 C11 H11 120.0 . . ?
C088 C11 H11 120.0 . . ?
C11 N7 C046 120.0 . . ?
C11 N7 Cu03 128.4(9) . . ?
C046 N7 Cu03 111.6(9) . . ?
N7 C046 C068 120.0 . . ?
N7 C046 C076 122.7(12) . . ?
C068 C046 C076 117.2(13) . . ?
C078 C068 C046 120.0 . . ?
C078 C068 H068 120.0 . . ?
C046 C068 H068 120.0 . . ?
C068 C078 C088 120.0 . . ?
C068 C078 H078 120.0 . . ?
C088 C078 H078 120.0 . . ?
C078 C088 C11 120.0 . . ?
C032 C16 C090 120.0 . . ?
C032 C16 H16 120.0 . . ?
C090 C16 H16 120.0 . . ?
C033 C032 C16 120.0 . . ?
C033 C032 H032 120.0 . . ?
C16 C032 H032 120.0 . . ?
C032 C033 C058 120.0 . . ?
C032 C033 H033 120.0 . . ?
C058 C033 H033 120.0 . . ?
N12 C058 C033 120.0 . . ?
N12 C058 C031 112.8(13) . . ?
C033 C058 C031 127.2(13) . . ?
C058 N12 C090 120.0 . . ?
C058 N12 Cu02 116.4(10) . . ?
C090 N12 Cu02 123.6(10) . . ?
N12 C090 C16 120.0 . . ?
N12 C090 H090 120.0 . . ?
C16 C090 H090 120.0 . . ?
O1 C7 C067 115(2) . . ?
O1 C7 S005 124.4(16) . . ?
C067 C7 S005 120.3(15) . . ?
O012 C9 C075 138(2) . . ?
O012 C9 S007 117.1(17) . . ?
C075 C9 S007 104.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 984646'
#######################################################################
#
#                 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_cudppftba

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 Cu1 Fe1 O1 P2 S1'
_chemical_formula_weight         755.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.211(5)
_cell_length_b                   8.560(5)
_cell_length_c                   36.116(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.857(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3425(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2675
_cell_measurement_theta_min      2.8891
_cell_measurement_theta_max      29.0857

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64696
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_sigmaI/netI    0.8582
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.8891
_diffrn_reflns_theta_max         29.0857
_reflns_number_total             9197
_reflns_number_gt                6700
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9197
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_restrained_S_all      0.730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.83568(4) -0.15468(5) 0.368470(12) 0.03827(13) Uani 1 1 d . . .
Fe2 Fe 0.98369(4) 0.25669(6) 0.412799(14) 0.03213(14) Uani 1 1 d . . .
P1 P 1.02155(8) -0.07416(10) 0.36119(3) 0.0316(2) Uani 1 1 d . . .
P2 P 0.75647(8) -0.00934(11) 0.41094(3) 0.0343(3) Uani 1 1 d . . .
S1 S 0.74036(9) -0.33780(12) 0.33222(3) 0.0574(3) Uani 1 1 d . . .
C1 C 0.4991(4) -0.4120(4) 0.30770(11) 0.0410(10) Uani 1 1 d . . .
O1 O 0.5519(2) -0.2711(3) 0.36389(8) 0.0758(9) Uani 1 1 d . . .
C15 C 1.1085(3) -0.2287(4) 0.42697(10) 0.0363(9) Uani 1 1 d . . .
H15 H 1.0278 -0.2315 0.4301 0.044 Uiso 1 1 calc R . .
C21 C 0.6924(3) -0.0482(4) 0.48331(10) 0.0426(10) Uani 1 1 d . . .
H21 H 0.7054 0.0586 0.4865 0.051 Uiso 1 1 calc R . .
C13 C 1.1580(3) 0.0125(4) 0.30520(10) 0.0410(10) Uani 1 1 d . . .
H13 H 1.1981 0.0814 0.3228 0.049 Uiso 1 1 calc R . .
C20 C 0.7109(3) -0.1175(4) 0.45017(10) 0.0330(9) Uani 1 1 d . . .
C19 C 1.2609(3) -0.1630(4) 0.39084(10) 0.0408(10) Uani 1 1 d . . .
H19 H 1.2844 -0.1210 0.3693 0.049 Uiso 1 1 calc R . .
C9 C 1.0127(3) -0.1854(4) 0.28889(10) 0.0467(10) Uani 1 1 d . . .
H9 H 0.9537 -0.2527 0.2951 0.056 Uiso 1 1 calc R . .
C16 C 1.1958(4) -0.2914(4) 0.45456(10) 0.0453(10) Uani 1 1 d . . .
H16 H 1.1730 -0.3345 0.4760 0.054 Uiso 1 1 calc R . .
C8 C 1.0699(3) -0.0846(4) 0.31556(9) 0.0308(9) Uani 1 1 d . . .
C26 C 0.6216(3) 0.0958(4) 0.38975(10) 0.0357(9) Uani 1 1 d . . .
C40 C 0.9281(3) 0.3866(4) 0.45457(10) 0.0441(10) Uani 1 1 d . . .
H40 H 0.9371 0.4939 0.4581 0.053 Uiso 1 1 calc R . .
C24 C 0.6571(3) -0.3643(4) 0.47463(11) 0.0466(11) Uani 1 1 d . . .
H24 H 0.6451 -0.4713 0.4716 0.056 Uiso 1 1 calc R . .
C41 C 0.8298(3) 0.3113(4) 0.43299(9) 0.0381(9) Uani 1 1 d . . .
H41 H 0.7628 0.3609 0.4197 0.046 Uiso 1 1 calc R . .
C33 C 1.0408(3) 0.1323(4) 0.37075(9) 0.0279(8) Uani 1 1 d . . .
C14 C 1.1404(3) -0.1624(4) 0.39495(9) 0.0298(8) Uani 1 1 d . . .
C29 C 0.4220(4) 0.2566(5) 0.35425(14) 0.0683(14) Uani 1 1 d . . .
H29 H 0.3554 0.3112 0.3422 0.082 Uiso 1 1 calc R . .
C37 C 0.8490(3) 0.1462(4) 0.43474(9) 0.0316(8) Uani 1 1 d . . .
C23 C 0.6384(3) -0.2928(5) 0.50729(11) 0.0500(11) Uani 1 1 d . . .
H23 H 0.6143 -0.3516 0.5265 0.060 Uiso 1 1 calc R . .
C11 C 1.1287(4) -0.0893(5) 0.24316(11) 0.0586(12) Uani 1 1 d . . .
H11 H 1.1473 -0.0897 0.2189 0.070 Uiso 1 1 calc R . .
C12 C 1.1878(3) 0.0099(4) 0.26985(11) 0.0480(11) Uani 1 1 d . . .
H12 H 1.2481 0.0754 0.2639 0.058 Uiso 1 1 calc R . .
C27 C 0.5532(3) 0.1869(4) 0.41011(11) 0.0553(12) Uani 1 1 d . . .
H27 H 0.5734 0.1935 0.4360 0.066 Uiso 1 1 calc R . .
C6 C 0.5350(4) -0.5060(5) 0.28023(12) 0.0621(12) Uani 1 1 d . . .
H6 H 0.6164 -0.5257 0.2800 0.074 Uiso 1 1 calc R . .
C34 C 1.1391(3) 0.2117(4) 0.39242(10) 0.0388(10) Uani 1 1 d . . .
H34 H 1.2074 0.1652 0.4058 0.047 Uiso 1 1 calc R . .
C25 C 0.6934(3) -0.2775(4) 0.44646(10) 0.0402(10) Uani 1 1 d . . .
H25 H 0.7065 -0.3268 0.4245 0.048 Uiso 1 1 calc R . .
C17 C 1.3146(4) -0.2899(4) 0.45026(11) 0.0471(11) Uani 1 1 d . . .
H17 H 1.3729 -0.3319 0.4687 0.057 Uiso 1 1 calc R . .
C32 C 0.9561(3) 0.2475(4) 0.35592(9) 0.0391(9) Uani 1 1 d . . .
H32 H 0.8822 0.2290 0.3410 0.047 Uiso 1 1 calc R . .
C28 C 0.4547(3) 0.2683(5) 0.39199(14) 0.0630(13) Uani 1 1 d . . .
H28 H 0.4103 0.3317 0.4057 0.076 Uiso 1 1 calc R . .
C22 C 0.6555(3) -0.1326(5) 0.51159(10) 0.0517(11) Uani 1 1 d . . .
H22 H 0.6419 -0.0833 0.5335 0.062 Uiso 1 1 calc R . .
C38 C 0.9633(3) 0.1232(4) 0.45786(9) 0.0371(9) Uani 1 1 d . . .
H38 H 1.0003 0.0274 0.4639 0.044 Uiso 1 1 calc R . .
C18 C 1.3470(3) -0.2257(4) 0.41851(11) 0.0546(11) Uani 1 1 d . . .
H18 H 1.4279 -0.2243 0.4155 0.066 Uiso 1 1 calc R . .
C39 C 1.0104(3) 0.2714(5) 0.46996(9) 0.0447(10) Uani 1 1 d . . .
H39 H 1.0834 0.2893 0.4854 0.054 Uiso 1 1 calc R . .
C10 C 1.0414(4) -0.1883(5) 0.25292(11) 0.0627(13) Uani 1 1 d . . .
H10 H 1.0017 -0.2572 0.2353 0.075 Uiso 1 1 calc R . .
C2 C 0.3787(4) -0.3861(5) 0.30795(12) 0.0638(13) Uani 1 1 d . . .
H2 H 0.3539 -0.3225 0.3262 0.077 Uiso 1 1 calc R . .
C36 C 1.0030(4) 0.3952(4) 0.36771(11) 0.0509(11) Uani 1 1 d . . .
H36 H 0.9660 0.4910 0.3617 0.061 Uiso 1 1 calc R . .
C35 C 1.1151(4) 0.3724(4) 0.39003(11) 0.0502(11) Uani 1 1 d . . .
H35 H 1.1653 0.4507 0.4014 0.060 Uiso 1 1 calc R . .
C31 C 0.5878(4) 0.0844(4) 0.35163(11) 0.0567(12) Uani 1 1 d . . .
H31 H 0.6325 0.0228 0.3376 0.068 Uiso 1 1 calc R . .
C3 C 0.2935(4) -0.4556(6) 0.28074(18) 0.0986(19) Uani 1 1 d . . .
H3 H 0.2116 -0.4403 0.2812 0.118 Uiso 1 1 calc R . .
C5 C 0.4478(5) -0.5709(5) 0.25290(13) 0.0813(16) Uani 1 1 d . . .
H5 H 0.4715 -0.6321 0.2340 0.098 Uiso 1 1 calc R . .
C7 C 0.5889(3) -0.3366(4) 0.33795(11) 0.0474(11) Uani 1 1 d . . .
C30 C 0.4879(4) 0.1640(5) 0.33417(13) 0.0762(15) Uani 1 1 d . . .
H30 H 0.4651 0.1546 0.3084 0.091 Uiso 1 1 calc R . .
C4 C 0.3301(5) -0.5458(6) 0.25356(15) 0.0889(18) Uani 1 1 d . . .
H4 H 0.2729 -0.5905 0.2352 0.107 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 S1 2.2095(12) . ?
Cu1 P1 2.2484(13) . ?
Cu1 P2 2.2602(11) . ?
Fe2 C41 2.028(3) . ?
Fe2 C34 2.030(3) . ?
Fe2 C38 2.030(3) . ?
Fe2 C32 2.031(3) . ?
Fe2 C33 2.037(3) . ?
Fe2 C37 2.042(3) . ?
Fe2 C39 2.044(3) . ?
Fe2 C40 2.047(3) . ?
Fe2 C35 2.049(4) . ?
Fe2 C36 2.053(4) . ?
P1 C33 1.807(3) . ?
P1 C8 1.815(3) . ?
P1 C14 1.826(3) . ?
P2 C37 1.820(3) . ?
P2 C26 1.824(3) . ?
P2 C20 1.830(3) . ?
S1 C7 1.742(4) . ?
C1 C2 1.369(5) . ?
C1 C6 1.384(5) . ?
C1 C7 1.512(5) . ?
O1 C7 1.218(4) . ?
C15 C14 1.384(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C21 C22 1.366(4) . ?
C21 C20 1.380(4) . ?
C21 H21 0.9300 . ?
C13 C12 1.368(5) . ?
C13 C8 1.386(4) . ?
C13 H13 0.9300 . ?
C20 C25 1.387(4) . ?
C19 C14 1.381(4) . ?
C19 C18 1.386(4) . ?
C19 H19 0.9300 . ?
C9 C8 1.376(4) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C16 C17 1.365(4) . ?
C16 H16 0.9300 . ?
C26 C31 1.374(5) . ?
C26 C27 1.382(4) . ?
C40 C41 1.405(4) . ?
C40 C39 1.406(4) . ?
C40 H40 0.9300 . ?
C24 C25 1.371(4) . ?
C24 C23 1.373(5) . ?
C24 H24 0.9300 . ?
C41 C37 1.429(4) . ?
C41 H41 0.9300 . ?
C33 C32 1.417(4) . ?
C33 C34 1.422(4) . ?
C29 C28 1.359(5) . ?
C29 C30 1.365(5) . ?
C29 H29 0.9300 . ?
C37 C38 1.432(4) . ?
C23 C22 1.390(5) . ?
C23 H23 0.9300 . ?
C11 C12 1.376(5) . ?
C11 C10 1.381(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C27 C28 1.382(5) . ?
C27 H27 0.9300 . ?
C6 C5 1.393(5) . ?
C6 H6 0.9300 . ?
C34 C35 1.401(4) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C17 C18 1.370(4) . ?
C17 H17 0.9300 . ?
C32 C36 1.410(5) . ?
C32 H32 0.9300 . ?
C28 H28 0.9300 . ?
C22 H22 0.9300 . ?
C38 C39 1.417(4) . ?
C38 H38 0.9300 . ?
C18 H18 0.9300 . ?
C39 H39 0.9300 . ?
C10 H10 0.9300 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C36 C35 1.398(5) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C31 C30 1.378(5) . ?
C31 H31 0.9300 . ?
C3 C4 1.361(6) . ?
C3 H3 0.9300 . ?
C5 C4 1.340(6) . ?
C5 H5 0.9300 . ?
C30 H30 0.9300 . ?
C4 H4 0.9300 . ?

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
S1 Cu1 P1 121.37(4) . . ?
S1 Cu1 P2 126.01(5) . . ?
P1 Cu1 P2 112.25(4) . . ?
C41 Fe2 C34 177.62(14) . . ?
C41 Fe2 C38 68.55(13) . . ?
C34 Fe2 C38 113.13(14) . . ?
C41 Fe2 C32 111.52(14) . . ?
C34 Fe2 C32 68.38(14) . . ?
C38 Fe2 C32 140.40(15) . . ?
C41 Fe2 C33 140.44(14) . . ?
C34 Fe2 C33 40.94(11) . . ?
C38 Fe2 C33 112.98(14) . . ?
C32 Fe2 C33 40.75(12) . . ?
C41 Fe2 C37 41.10(12) . . ?
C34 Fe2 C37 141.27(14) . . ?
C38 Fe2 C37 41.16(12) . . ?
C32 Fe2 C37 111.57(14) . . ?
C33 Fe2 C37 112.53(13) . . ?
C41 Fe2 C39 67.87(14) . . ?
C34 Fe2 C39 112.17(14) . . ?
C38 Fe2 C39 40.70(12) . . ?
C32 Fe2 C39 178.66(16) . . ?
C33 Fe2 C39 140.44(15) . . ?
C37 Fe2 C39 68.83(13) . . ?
C41 Fe2 C40 40.32(12) . . ?
C34 Fe2 C40 138.25(14) . . ?
C38 Fe2 C40 68.31(14) . . ?
C32 Fe2 C40 138.58(15) . . ?
C33 Fe2 C40 178.58(14) . . ?
C37 Fe2 C40 68.80(13) . . ?
C39 Fe2 C40 40.21(13) . . ?
C41 Fe2 C35 137.46(15) . . ?
C34 Fe2 C35 40.18(12) . . ?
C38 Fe2 C35 140.39(16) . . ?
C32 Fe2 C35 67.66(15) . . ?
C33 Fe2 C35 68.01(13) . . ?
C37 Fe2 C35 178.25(16) . . ?
C39 Fe2 C35 111.90(15) . . ?
C40 Fe2 C35 110.64(15) . . ?
C41 Fe2 C36 110.60(14) . . ?
C34 Fe2 C36 67.70(14) . . ?
C38 Fe2 C36 178.92(15) . . ?
C32 Fe2 C36 40.39(13) . . ?
C33 Fe2 C36 68.10(14) . . ?
C37 Fe2 C36 138.58(16) . . ?
C39 Fe2 C36 138.49(17) . . ?
C40 Fe2 C36 110.61(16) . . ?
C35 Fe2 C36 39.85(13) . . ?
C33 P1 C8 100.24(15) . . ?
C33 P1 C14 102.89(15) . . ?
C8 P1 C14 107.27(15) . . ?
C33 P1 Cu1 111.30(11) . . ?
C8 P1 Cu1 120.22(12) . . ?
C14 P1 Cu1 112.91(12) . . ?
C37 P2 C26 102.27(16) . . ?
C37 P2 C20 102.20(16) . . ?
C26 P2 C20 105.19(15) . . ?
C37 P2 Cu1 117.92(11) . . ?
C26 P2 Cu1 111.96(13) . . ?
C20 P2 Cu1 115.64(12) . . ?
C7 S1 Cu1 108.47(14) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 C7 118.3(4) . . ?
C6 C1 C7 122.1(4) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C21 C20 C25 118.1(3) . . ?
C21 C20 P2 123.4(3) . . ?
C25 C20 P2 118.5(3) . . ?
C14 C19 C18 120.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 P1 119.6(3) . . ?
C13 C8 P1 122.8(3) . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 P2 117.9(3) . . ?
C27 C26 P2 123.2(3) . . ?
C41 C40 C39 107.9(3) . . ?
C41 C40 Fe2 69.11(19) . . ?
C39 C40 Fe2 69.8(2) . . ?
C41 C40 H40 126.0 . . ?
C39 C40 H40 126.0 . . ?
Fe2 C40 H40 126.7 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C40 C41 C37 109.3(3) . . ?
C40 C41 Fe2 70.6(2) . . ?
C37 C41 Fe2 69.98(19) . . ?
C40 C41 H41 125.4 . . ?
C37 C41 H41 125.4 . . ?
Fe2 C41 H41 125.7 . . ?
C32 C33 C34 107.0(3) . . ?
C32 C33 P1 123.7(3) . . ?
C34 C33 P1 129.2(3) . . ?
C32 C33 Fe2 69.40(18) . . ?
C34 C33 Fe2 69.24(19) . . ?
P1 C33 Fe2 127.71(17) . . ?
C19 C14 C15 118.1(3) . . ?
C19 C14 P1 123.7(3) . . ?
C15 C14 P1 118.2(3) . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C41 C37 C38 106.1(3) . . ?
C41 C37 P2 129.2(3) . . ?
C38 C37 P2 124.7(3) . . ?
C41 C37 Fe2 68.92(19) . . ?
C38 C37 Fe2 68.96(19) . . ?
P2 C37 Fe2 123.86(17) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C35 C34 C33 108.1(3) . . ?
C35 C34 Fe2 70.7(2) . . ?
C33 C34 Fe2 69.82(19) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe2 C34 H34 125.2 . . ?
C24 C25 C20 121.1(4) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C36 C32 C33 108.2(3) . . ?
C36 C32 Fe2 70.6(2) . . ?
C33 C32 Fe2 69.85(19) . . ?
C36 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
Fe2 C32 H32 125.2 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C39 C38 C37 108.3(3) . . ?
C39 C38 Fe2 70.2(2) . . ?
C37 C38 Fe2 69.88(19) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Fe2 C38 H38 125.7 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C40 C39 C38 108.4(3) . . ?
C40 C39 Fe2 70.0(2) . . ?
C38 C39 Fe2 69.13(19) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
Fe2 C39 H39 126.6 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C35 C36 C32 108.0(3) . . ?
C35 C36 Fe2 69.9(2) . . ?
C32 C36 Fe2 69.0(2) . . ?
C35 C36 H36 126.0 . . ?
C32 C36 H36 126.0 . . ?
Fe2 C36 H36 126.6 . . ?
C36 C35 C34 108.7(3) . . ?
C36 C35 Fe2 70.2(2) . . ?
C34 C35 Fe2 69.2(2) . . ?
C36 C35 H35 125.7 . . ?
C34 C35 H35 125.7 . . ?
Fe2 C35 H35 126.5 . . ?
C26 C31 C30 120.2(4) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O1 C7 C1 119.0(4) . . ?
O1 C7 S1 123.2(3) . . ?
C1 C7 S1 117.7(3) . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 984647'
#######################################################################
#
#                 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_cudiet-tba

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 Cu1 O1 S1'
_chemical_formula_weight         200.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.7290(11)
_cell_length_b                   7.0037(10)
_cell_length_c                   31.751(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1274.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    812
_cell_measurement_theta_min      2.9026
_cell_measurement_theta_max      29.1374

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4491
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         29.20
_reflns_number_total             1724
_reflns_number_gt                906
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1456
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.04973(13) 0.37303(9) 0.27149(2) 0.0340(3) Uani 1 1 d U . .
S1 S 0.0790(2) 0.04992(17) 0.28402(4) 0.0185(3) Uani 1 1 d U . .
C2 C -0.0495(8) 0.0714(6) 0.36994(14) 0.0141(10) Uani 1 1 d . . .
C4 C 0.2182(9) 0.2020(7) 0.42046(17) 0.0246(13) Uani 1 1 d . . .
H4 H 0.3609 0.2585 0.4268 0.030 Uiso 1 1 calc R . .
C7 C -0.2046(9) 0.0362(6) 0.40219(16) 0.0191(12) Uani 1 1 d . . .
H1 H -0.3478 -0.0202 0.3962 0.023 Uiso 1 1 calc R . .
C5 C 0.0601(10) 0.1670(6) 0.45225(16) 0.0253(13) Uani 1 1 d . . .
H3 H 0.0959 0.1999 0.4799 0.030 Uiso 1 1 calc R . .
C3 C 0.1670(9) 0.1540(6) 0.37932(16) 0.0212(12) Uani 1 1 d . . .
H5 H 0.2752 0.1763 0.3580 0.025 Uiso 1 1 calc R . .
C6 C -0.1504(10) 0.0836(7) 0.44301(16) 0.0263(13) Uani 1 1 d . . .
H2 H -0.2567 0.0589 0.4645 0.032 Uiso 1 1 calc R . .
C1 C -0.1209(9) 0.0184(6) 0.32601(15) 0.0156(11) Uani 1 1 d . . .
O1 O -0.1809(6) 0.4575(5) 0.32068(11) 0.0308(9) Uani 1 1 d U . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 O1 2.130(3) . ?
Cu1 S1 2.2770(14) 4 ?
Cu1 S1 2.3038(13) . ?
Cu1 S1 2.4936(15) 7_665 ?
S1 C1 1.771(5) . ?
S1 Cu1 2.2770(14) 4_545 ?
S1 Cu1 2.4936(15) 7_655 ?
C2 C7 1.378(6) . ?
C2 C3 1.401(7) . ?
C2 C1 1.500(6) . ?
C4 C5 1.378(7) . ?
C4 C3 1.380(7) . ?
C4 H4 0.9300 . ?
C7 C6 1.373(6) . ?
C7 H1 0.9300 . ?
C5 C6 1.371(7) . ?
C5 H3 0.9300 . ?
C3 H5 0.9300 . ?
C6 H2 0.9300 . ?
C1 O1 1.224(5) 7 ?
O1 C1 1.224(5) 7_565 ?

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 S1 102.45(10) . 4 ?
O1 Cu1 S1 101.04(10) . . ?
S1 Cu1 S1 133.75(4) 4 . ?
O1 Cu1 S1 105.93(10) . 7_665 ?
S1 Cu1 S1 97.43(5) 4 7_665 ?
S1 Cu1 S1 113.48(4) . 7_665 ?
C1 S1 Cu1 107.79(17) . 4_545 ?
C1 S1 Cu1 101.85(14) . . ?
Cu1 S1 Cu1 112.17(5) 4_545 . ?
C1 S1 Cu1 127.56(15) . 7_655 ?
Cu1 S1 Cu1 83.25(4) 4_545 7_655 ?
Cu1 S1 Cu1 121.50(5) . 7_655 ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 118.1(4) . . ?
C3 C2 C1 122.8(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H1 119.6 . . ?
C2 C7 H1 119.6 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H3 120.1 . . ?
C4 C5 H3 120.1 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H5 120.3 . . ?
C2 C3 H5 120.3 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H2 119.9 . . ?
C7 C6 H2 119.9 . . ?
O1 C1 C2 117.9(4) 7 . ?
O1 C1 S1 122.6(4) 7 . ?
C2 C1 S1 119.5(4) . . ?
C1 O1 Cu1 140.7(3) 7_565 . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 984648'
