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

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#
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#                                CCDC 
# 
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# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
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data_Crystal1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C32 H20 Cu2 F4 N2 O8), 4(C2 H3 N)'
_chemical_formula_sum            'C40 H32 Cu2 F4 N6 O8'
_chemical_formula_weight         927.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'

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

_cell_length_a                   20.4136(3)
_cell_length_b                   20.4136(3)
_cell_length_c                   19.3775(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8074.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    22528
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      68.16

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60904
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         68.24
_reflns_number_total             7357
_reflns_number_gt                4753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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 > 2sigma(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. 

 Following restrains were used to correct unnatural ADPs of F4B.
 ISOR 0.01 F4B
 SADI C25 F4A C27 F4B

 Following restrains were used to shape solvent molecules correctly.
 DFIX 1.457 0.01 C5S C6S
 DFIX 1.156 0.01 C6S N3S
 DFIX 2.613 0.01 C5S N3S
;

_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)+(0.0763P)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    constr
_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   0.52(5)
_refine_ls_number_reflns         7357
_refine_ls_number_parameters     552
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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 0.5000 0.0000 0.07248(4) 0.0258(2) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.0000 0.20678(4) 0.0260(2) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.5000 0.06721(5) 0.0264(3) Uani 1 2 d S . .
Cu4 Cu 0.5000 0.5000 0.43271(5) 0.0254(3) Uani 1 2 d S . .
F1A F 0.1842(3) 0.0989(3) 0.0151(3) 0.041(2) Uani 0.447(7) 1 d P A 1
F1B F 0.1828(3) 0.0917(4) 0.2631(4) 0.088(3) Uani 0.553(7) 1 d P A 2
F2 F 0.5588(2) 0.32577(16) 0.26435(18) 0.0746(11) Uani 1 1 d . . .
F3A F 0.1717(2) 0.5484(3) 0.1182(3) 0.081(2) Uani 0.743(7) 1 d P B 3
F3B F 0.1875(7) 0.6056(9) -0.1207(7) 0.088(7) Uani 0.257(7) 1 d P B 4
F4A F 0.82142(17) 0.58315(18) 0.61613(19) 0.0487(13) Uani 0.847(7) 1 d PD C 7
F4B F 0.8143(11) 0.6042(12) 0.3718(10) 0.075(9) Uani 0.153(7) 1 d PDU C 6
O1 O 0.41085(15) 0.03411(15) 0.07908(16) 0.0281(8) Uani 1 1 d . . .
O2 O 0.40680(15) 0.02320(16) 0.19436(16) 0.0329(9) Uani 1 1 d . . .
O3 O 0.53454(15) 0.09093(15) 0.08596(18) 0.0308(8) Uani 1 1 d . . .
O4 O 0.52202(15) 0.09292(16) 0.20081(17) 0.0348(9) Uani 1 1 d . . .
O5 O 0.40951(17) 0.53015(16) 0.06034(17) 0.0362(9) Uani 1 1 d . . .
O6 O 0.40932(16) 0.53253(16) -0.05523(17) 0.0360(9) Uani 1 1 d . . .
O7 O 0.58994(16) 0.53163(16) 0.43893(16) 0.0329(9) Uani 1 1 d . . .
O8 O 0.59150(16) 0.53104(16) 0.55553(17) 0.0317(9) Uani 1 1 d . . .
N1 N 0.5000 0.0000 0.4598(2) 0.0253(10) Uani 1 2 d S . .
N2 N 0.5000 0.0000 0.3174(2) 0.0243(10) Uani 1 2 d S . .
N3 N 0.5000 0.5000 0.1779(3) 0.0296(15) Uani 1 2 d S . .
N4 N 0.5000 0.5000 0.3207(2) 0.0269(14) Uani 1 2 d S . .
C1 C 0.5363(2) 0.1199(2) 0.1430(3) 0.0287(12) Uani 1 1 d . . .
C2 C 0.3822(2) 0.0377(2) 0.1377(3) 0.0306(12) Uani 1 1 d . . .
C3 C 0.3120(2) 0.0634(2) 0.1381(3) 0.0297(12) Uani 1 1 d . . .
C4 C 0.2793(2) 0.0738(3) 0.0752(3) 0.0335(14) Uani 1 1 d . A .
H1 H 0.3011 0.0679 0.0323 0.040 Uiso 1 1 calc R . .
C5 C 0.2148(3) 0.0926(3) 0.0779(4) 0.0466(16) Uani 1 1 d . . .
H1B H 0.1922 0.1002 0.0358 0.056 Uiso 0.553(7) 1 calc PR A 2
C6 C 0.1817(3) 0.1011(3) 0.1390(3) 0.0547(17) Uani 1 1 d . A .
H2 H 0.1368 0.1134 0.1396 0.066 Uiso 1 1 calc R . .
C7 C 0.2161(3) 0.0910(3) 0.2001(3) 0.0538(17) Uani 1 1 d . . .
H1A H 0.1946 0.0969 0.2431 0.065 Uiso 0.447(7) 1 calc PR A 1
C8 C 0.2818(3) 0.0721(3) 0.1988(3) 0.0472(16) Uani 1 1 d . A .
H3 H 0.3050 0.0655 0.2407 0.057 Uiso 1 1 calc R . .
C9 C 0.5535(3) 0.1909(3) 0.1437(3) 0.0338(13) Uani 1 1 d . . .
C10 C 0.5499(3) 0.2269(2) 0.2061(3) 0.0378(13) Uani 1 1 d . . .
H4 H 0.5375 0.2063 0.2480 0.045 Uiso 1 1 calc R . .
C11 C 0.5646(3) 0.2915(3) 0.2041(3) 0.0454(15) Uani 1 1 d . . .
C12 C 0.5838(3) 0.3244(3) 0.1461(3) 0.0449(15) Uani 1 1 d . . .
H5 H 0.5943 0.3697 0.1476 0.054 Uiso 1 1 calc R . .
C13 C 0.5875(3) 0.2894(3) 0.0855(3) 0.0437(15) Uani 1 1 d . . .
H6 H 0.6006 0.3106 0.0441 0.052 Uiso 1 1 calc R . .
C14 C 0.5721(3) 0.2236(3) 0.0848(3) 0.0392(15) Uani 1 1 d . . .
H7 H 0.5745 0.2002 0.0424 0.047 Uiso 1 1 calc R . .
C15 C 0.3823(3) 0.5398(2) 0.0034(3) 0.0324(13) Uani 1 1 d . . .
C16 C 0.3122(2) 0.5598(3) 0.0036(3) 0.0331(13) Uani 1 1 d . . .
C17 C 0.2755(3) 0.5502(3) 0.0628(3) 0.0536(17) Uani 1 1 d . B .
H8 H 0.2953 0.5333 0.1035 0.064 Uiso 1 1 calc R . .
C18 C 0.2112(3) 0.5653(4) 0.0618(3) 0.064(2) Uani 1 1 d . . .
H3B H 0.1863 0.5595 0.1027 0.077 Uiso 0.257(7) 1 calc PR B 5
C19 C 0.1797(3) 0.5890(3) 0.0029(4) 0.065(2) Uani 1 1 d . B .
H9 H 0.1341 0.5981 0.0030 0.078 Uiso 1 1 calc R . .
C20 C 0.2167(3) 0.5986(4) -0.0545(4) 0.059(2) Uani 1 1 d . . .
H3A H 0.1967 0.6163 -0.0947 0.070 Uiso 0.743(7) 1 calc PR B 5
C21 C 0.2823(3) 0.5835(3) -0.0559(3) 0.0469(17) Uani 1 1 d . B .
H11 H 0.3069 0.5891 -0.0971 0.056 Uiso 1 1 calc R . .
C22 C 0.6176(2) 0.5398(2) 0.4962(3) 0.0290(12) Uani 1 1 d . . .
C23 C 0.6881(3) 0.5617(2) 0.4960(3) 0.0323(13) Uani 1 1 d . . .
C24 C 0.7229(3) 0.5634(2) 0.5576(3) 0.0338(12) Uani 1 1 d . C .
H12 H 0.7025 0.5531 0.6003 0.041 Uiso 1 1 calc R . .
C25 C 0.7894(3) 0.5809(3) 0.5547(3) 0.0414(15) Uani 1 1 d D . .
H4B H 0.8135 0.5825 0.5966 0.050 Uiso 0.153(7) 1 calc PR C 5
C26 C 0.8206(2) 0.5955(3) 0.4961(3) 0.0412(14) Uani 1 1 d . C .
H13 H 0.8657 0.6070 0.4965 0.049 Uiso 1 1 calc R . .
C27 C 0.7857(3) 0.5935(3) 0.4343(3) 0.0395(15) Uani 1 1 d D . .
H4A H 0.8071 0.6033 0.3920 0.047 Uiso 0.847(7) 1 calc PR C 5
C28 C 0.7194(3) 0.5771(3) 0.4345(3) 0.0425(15) Uani 1 1 d . C .
H15 H 0.6956 0.5764 0.3924 0.051 Uiso 1 1 calc R . .
C29 C 0.4881(2) 0.0546(2) 0.3539(2) 0.0300(11) Uani 1 1 d . . .
H16 H 0.4788 0.0942 0.3301 0.036 Uiso 1 1 calc R . .
C30 C 0.4890(2) 0.0548(2) 0.4241(2) 0.0315(11) Uani 1 1 d . . .
H17 H 0.4816 0.0946 0.4481 0.038 Uiso 1 1 calc R . .
C31 C 0.4467(2) 0.4845(2) 0.2139(2) 0.0338(12) Uani 1 1 d . . .
H18 H 0.4077 0.4730 0.1900 0.041 Uiso 1 1 calc R . .
C32 C 0.4468(2) 0.4847(2) 0.2843(2) 0.0309(11) Uani 1 1 d . . .
H19 H 0.4077 0.4736 0.3081 0.037 Uiso 1 1 calc R . .
C1S C 0.6767(3) 0.0944(3) 0.2874(4) 0.077(2) Uani 1 1 d . . .
H20 H 0.6613 0.1366 0.2694 0.116 Uiso 1 1 calc R . .
H21 H 0.6709 0.0934 0.3376 0.116 Uiso 1 1 calc R . .
H22 H 0.6515 0.0588 0.2663 0.116 Uiso 1 1 calc R . .
C2S C 0.7461(3) 0.0862(3) 0.2708(3) 0.0620(18) Uani 1 1 d . . .
N1S N 0.7993(3) 0.0820(3) 0.2567(3) 0.083(2) Uani 1 1 d . . .
C3S C 0.4060(4) 0.3172(4) 0.3361(5) 0.116(3) Uani 1 1 d . . .
H23 H 0.4059 0.3481 0.3749 0.174 Uiso 1 1 calc R . .
H24 H 0.3645 0.3208 0.3109 0.174 Uiso 1 1 calc R . .
H25 H 0.4424 0.3276 0.3050 0.174 Uiso 1 1 calc R . .
C4S C 0.4138(4) 0.2487(4) 0.3630(4) 0.072(2) Uani 1 1 d . . .
N2S N 0.4189(3) 0.1986(3) 0.3839(4) 0.080(2) Uani 1 1 d . . .
C5S C 0.2475(7) 0.7368(9) 0.0554(10) 0.134(10) Uani 0.50 1 d PD . .
H26 H 0.2067 0.7122 0.0486 0.201 Uiso 0.50 1 calc PR . .
H27 H 0.2846 0.7106 0.0389 0.201 Uiso 0.50 1 calc PR . .
H28 H 0.2454 0.7779 0.0295 0.201 Uiso 0.50 1 calc PR . .
C6S C 0.2560(11) 0.7510(11) 0.1292(10) 0.123(9) Uani 0.50 1 d PD . .
N3S N 0.2620(8) 0.7630(9) 0.1869(9) 0.132(7) Uani 0.50 1 d PD . .


_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
Cu1 O1 1.953(3) 2_655 ?
Cu1 O1 1.953(3) . ?
Cu1 O3 2.003(3) 2_655 ?
Cu1 O3 2.003(3) . ?
Cu1 N1 2.184(4) 7_554 ?
Cu1 Cu2 2.6023(10) . ?
Cu2 O4 1.953(3) 2_655 ?
Cu2 O4 1.953(3) . ?
Cu2 O2 1.975(3) . ?
Cu2 O2 1.975(3) 2_655 ?
Cu2 N2 2.143(4) . ?
Cu3 O5 1.952(3) 2_665 ?
Cu3 O5 1.952(3) . ?
Cu3 O6 1.980(3) 3_565 ?
Cu3 O6 1.980(3) 4_655 ?
Cu3 N3 2.144(5) . ?
Cu3 Cu3 2.6047(19) 3_565 ?
Cu4 O7 1.950(3) 2_665 ?
Cu4 O7 1.950(3) . ?
Cu4 O8 1.986(3) 4_656 ?
Cu4 O8 1.986(3) 3_566 ?
Cu4 N4 2.170(5) . ?
Cu4 Cu4 2.6078(18) 3_566 ?
F1A C5 1.374(8) . ?
F1B C7 1.397(8) . ?
F2 C11 1.366(6) . ?
F3A C18 1.401(7) . ?
F3B C20 1.422(14) . ?
F4A C25 1.359(6) . ?
F4B C27 1.362(17) . ?
O1 C2 1.280(5) . ?
O2 C2 1.243(6) . ?
O3 C1 1.254(5) . ?
O4 C1 1.282(5) . ?
O5 C15 1.251(6) . ?
O6 C15 1.271(5) . ?
O6 Cu3 1.980(3) 3_565 ?
O7 C22 1.256(5) . ?
O8 C22 1.280(5) . ?
O8 Cu4 1.986(3) 3_566 ?
N1 C30 1.334(5) 2_655 ?
N1 C30 1.334(5) . ?
N1 Cu1 2.184(4) 7 ?
N2 C29 1.342(5) 2_655 ?
N2 C29 1.342(5) . ?
N3 C31 1.330(5) 2_665 ?
N3 C31 1.330(5) . ?
N4 C32 1.332(5) 2_665 ?
N4 C32 1.332(5) . ?
C1 C9 1.490(7) . ?
C2 C3 1.526(6) . ?
C3 C8 1.340(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.373(7) . ?
C4 H1 0.9500 . ?
C5 C6 1.375(8) . ?
C5 H1B 0.9500 . ?
C6 C7 1.391(8) . ?
C6 H2 0.9500 . ?
C7 C8 1.396(7) . ?
C7 H1A 0.9500 . ?
C8 H3 0.9500 . ?
C9 C14 1.377(7) . ?
C9 C10 1.417(7) . ?
C10 C11 1.354(7) . ?
C10 H4 0.9500 . ?
C11 C12 1.366(7) . ?
C12 C13 1.378(7) . ?
C12 H5 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H6 0.9500 . ?
C14 H7 0.9500 . ?
C15 C16 1.489(7) . ?
C16 C17 1.383(7) . ?
C16 C21 1.392(7) . ?
C17 C18 1.349(8) . ?
C17 H8 0.9500 . ?
C18 C19 1.396(8) . ?
C18 H3B 0.9500 . ?
C19 C20 1.358(8) . ?
C19 H9 0.9500 . ?
C20 C21 1.374(8) . ?
C20 H3A 0.9500 . ?
C21 H11 0.9500 . ?
C22 C23 1.507(7) . ?
C23 C28 1.390(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.405(7) . ?
C24 H12 0.9500 . ?
C25 C26 1.336(7) . ?
C25 H4B 0.9500 . ?
C26 C27 1.393(7) . ?
C26 H13 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H4A 0.9500 . ?
C28 H15 0.9500 . ?
C29 C30 1.359(6) . ?
C29 H16 0.9500 . ?
C30 H17 0.9500 . ?
C31 C32 1.365(6) . ?
C31 H18 0.9500 . ?
C32 H19 0.9500 . ?
C1S C2S 1.461(9) . ?
C1S H20 0.9800 . ?
C1S H21 0.9800 . ?
C1S H22 0.9800 . ?
C2S N1S 1.125(7) . ?
C3S C4S 1.501(9) . ?
C3S H23 0.9800 . ?
C3S H24 0.9800 . ?
C3S H25 0.9800 . ?
C4S N2S 1.106(8) . ?
C5S C6S 1.469(8) . ?
C5S H26 0.9800 . ?
C5S H27 0.9800 . ?
C5S H28 0.9800 . ?
C6S N3S 1.151(8) . ?

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 O1 172.50(19) 2_655 . ?
O1 Cu1 O3 89.38(15) 2_655 2_655 ?
O1 Cu1 O3 89.65(15) . 2_655 ?
O1 Cu1 O3 89.65(15) 2_655 . ?
O1 Cu1 O3 89.38(15) . . ?
O3 Cu1 O3 165.0(2) 2_655 . ?
O1 Cu1 N1 93.75(9) 2_655 7_554 ?
O1 Cu1 N1 93.75(9) . 7_554 ?
O3 Cu1 N1 97.49(10) 2_655 7_554 ?
O3 Cu1 N1 97.49(10) . 7_554 ?
O1 Cu1 Cu2 86.25(9) 2_655 . ?
O1 Cu1 Cu2 86.25(9) . . ?
O3 Cu1 Cu2 82.51(10) 2_655 . ?
O3 Cu1 Cu2 82.51(10) . . ?
N1 Cu1 Cu2 180.0 7_554 . ?
O4 Cu2 O4 173.2(2) 2_655 . ?
O4 Cu2 O2 90.22(15) 2_655 . ?
O4 Cu2 O2 88.95(15) . . ?
O4 Cu2 O2 88.95(15) 2_655 2_655 ?
O4 Cu2 O2 90.22(15) . 2_655 ?
O2 Cu2 O2 166.00(18) . 2_655 ?
O4 Cu2 N2 93.40(10) 2_655 . ?
O4 Cu2 N2 93.40(10) . . ?
O2 Cu2 N2 97.00(9) . . ?
O2 Cu2 N2 97.00(9) 2_655 . ?
O4 Cu2 Cu1 86.60(10) 2_655 . ?
O4 Cu2 Cu1 86.60(10) . . ?
O2 Cu2 Cu1 83.00(9) . . ?
O2 Cu2 Cu1 83.00(9) 2_655 . ?
N2 Cu2 Cu1 180.0 . . ?
O5 Cu3 O5 172.2(2) 2_665 . ?
O5 Cu3 O6 88.25(14) 2_665 3_565 ?
O5 Cu3 O6 90.84(14) . 3_565 ?
O5 Cu3 O6 90.84(14) 2_665 4_655 ?
O5 Cu3 O6 88.25(14) . 4_655 ?
O6 Cu3 O6 166.5(2) 3_565 4_655 ?
O5 Cu3 N3 93.91(10) 2_665 . ?
O5 Cu3 N3 93.91(10) . . ?
O6 Cu3 N3 96.73(10) 3_565 . ?
O6 Cu3 N3 96.73(10) 4_655 . ?
O5 Cu3 Cu3 86.09(10) 2_665 3_565 ?
O5 Cu3 Cu3 86.09(10) . 3_565 ?
O6 Cu3 Cu3 83.27(10) 3_565 3_565 ?
O6 Cu3 Cu3 83.27(10) 4_655 3_565 ?
N3 Cu3 Cu3 180.0 . 3_565 ?
O7 Cu4 O7 172.9(2) 2_665 . ?
O7 Cu4 O8 90.23(14) 2_665 4_656 ?
O7 Cu4 O8 88.96(14) . 4_656 ?
O7 Cu4 O8 88.96(14) 2_665 3_566 ?
O7 Cu4 O8 90.22(14) . 3_566 ?
O8 Cu4 O8 166.8(2) 4_656 3_566 ?
O7 Cu4 N4 93.54(10) 2_665 . ?
O7 Cu4 N4 93.55(10) . . ?
O8 Cu4 N4 96.59(10) 4_656 . ?
O8 Cu4 N4 96.59(10) 3_566 . ?
O7 Cu4 Cu4 86.45(10) 2_665 3_566 ?
O7 Cu4 Cu4 86.46(10) . 3_566 ?
O8 Cu4 Cu4 83.41(10) 4_656 3_566 ?
O8 Cu4 Cu4 83.41(10) 3_566 3_566 ?
N4 Cu4 Cu4 180.0 . 3_566 ?
C2 O1 Cu1 120.3(3) . . ?
C2 O2 Cu2 123.7(3) . . ?
C1 O3 Cu1 124.2(3) . . ?
C1 O4 Cu2 121.5(3) . . ?
C15 O5 Cu3 122.0(3) . . ?
C15 O6 Cu3 123.3(3) . 3_565 ?
C22 O7 Cu4 121.4(3) . . ?
C22 O8 Cu4 122.6(3) . 3_566 ?
C30 N1 C30 117.5(5) 2_655 . ?
C30 N1 Cu1 121.3(2) 2_655 7 ?
C30 N1 Cu1 121.3(2) . 7 ?
C29 N2 C29 116.3(5) 2_655 . ?
C29 N2 Cu2 121.8(2) 2_655 . ?
C29 N2 Cu2 121.8(2) . . ?
C31 N3 C31 116.8(5) 2_665 . ?
C31 N3 Cu3 121.6(3) 2_665 . ?
C31 N3 Cu3 121.6(3) . . ?
C32 N4 C32 116.0(5) 2_665 . ?
C32 N4 Cu4 122.0(3) 2_665 . ?
C32 N4 Cu4 122.0(3) . . ?
O3 C1 O4 124.1(4) . . ?
O3 C1 C9 118.3(5) . . ?
O4 C1 C9 117.6(5) . . ?
O2 C2 O1 125.8(4) . . ?
O2 C2 C3 117.2(5) . . ?
O1 C2 C3 117.0(5) . . ?
C8 C3 C4 121.6(5) . . ?
C8 C3 C2 118.8(5) . . ?
C4 C3 C2 119.5(5) . . ?
C5 C4 C3 117.6(6) . . ?
C5 C4 H1 121.2 . . ?
C3 C4 H1 121.2 . . ?
C4 C5 F1A 115.4(6) . . ?
C4 C5 C6 122.7(6) . . ?
F1A C5 C6 121.8(6) . . ?
C4 C5 H1B 118.7 . . ?
C6 C5 H1B 118.7 . . ?
C5 C6 C7 117.8(5) . . ?
C5 C6 H2 121.1 . . ?
C7 C6 H2 121.1 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 F1B 119.7(6) . . ?
C8 C7 F1B 119.1(7) . . ?
C6 C7 H1A 119.6 . . ?
C8 C7 H1A 119.6 . . ?
C3 C8 C7 119.6(6) . . ?
C3 C8 H3 120.2 . . ?
C7 C8 H3 120.2 . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 C1 121.9(5) . . ?
C10 C9 C1 120.0(5) . . ?
C11 C10 C9 118.1(5) . . ?
C11 C10 H4 120.9 . . ?
C9 C10 H4 120.9 . . ?
C10 C11 F2 117.1(6) . . ?
C10 C11 C12 124.4(6) . . ?
F2 C11 C12 118.5(5) . . ?
C11 C12 C13 117.5(5) . . ?
C11 C12 H5 121.2 . . ?
C13 C12 H5 121.2 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H6 119.9 . . ?
C14 C13 H6 119.9 . . ?
C9 C14 C13 121.8(6) . . ?
C9 C14 H7 119.1 . . ?
C13 C14 H7 119.1 . . ?
O5 C15 O6 125.3(5) . . ?
O5 C15 C16 117.8(5) . . ?
O6 C15 C16 116.9(5) . . ?
C17 C16 C21 119.9(5) . . ?
C17 C16 C15 118.9(5) . . ?
C21 C16 C15 121.0(5) . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H8 120.6 . . ?
C16 C17 H8 120.6 . . ?
C17 C18 C19 122.7(7) . . ?
C17 C18 F3A 119.5(6) . . ?
C19 C18 F3A 117.2(6) . . ?
C17 C18 H3B 118.7 . . ?
C19 C18 H3B 118.7 . . ?
C20 C19 C18 117.6(6) . . ?
C20 C19 H9 121.2 . . ?
C18 C19 H9 121.2 . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 F3B 121.3(8) . . ?
C21 C20 F3B 114.3(9) . . ?
C19 C20 H3A 119.1 . . ?
C21 C20 H3A 119.1 . . ?
C20 C21 C16 119.2(6) . . ?
C20 C21 H11 120.4 . . ?
C16 C21 H11 120.4 . . ?
O7 C22 O8 126.1(5) . . ?
O7 C22 C23 117.8(5) . . ?
O8 C22 C23 116.1(5) . . ?
C28 C23 C24 119.7(5) . . ?
C28 C23 C22 120.6(5) . . ?
C24 C23 C22 119.6(5) . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 H12 121.1 . . ?
C25 C24 H12 121.1 . . ?
C26 C25 F4A 120.6(5) . . ?
C26 C25 C24 123.5(6) . . ?
F4A C25 C24 115.9(5) . . ?
C26 C25 H4B 118.3 . . ?
C24 C25 H4B 118.3 . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H13 120.7 . . ?
C27 C26 H13 120.7 . . ?
F4B C27 C26 122.6(11) . . ?
F4B C27 C28 117.2(12) . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H4A 119.9 . . ?
C28 C27 H4A 119.9 . . ?
C23 C28 C27 120.2(6) . . ?
C23 C28 H15 119.9 . . ?
C27 C28 H15 119.9 . . ?
N2 C29 C30 121.8(4) . . ?
N2 C29 H16 119.1 . . ?
C30 C29 H16 119.1 . . ?
N1 C30 C29 121.3(4) . . ?
N1 C30 H17 119.4 . . ?
C29 C30 H17 119.4 . . ?
N3 C31 C32 121.5(5) . . ?
N3 C31 H18 119.3 . . ?
C32 C31 H18 119.3 . . ?
N4 C32 C31 122.1(5) . . ?
N4 C32 H19 118.9 . . ?
C31 C32 H19 118.9 . . ?
C2S C1S H20 109.5 . . ?
C2S C1S H21 109.5 . . ?
H20 C1S H21 109.5 . . ?
C2S C1S H22 109.5 . . ?
H20 C1S H22 109.5 . . ?
H21 C1S H22 109.5 . . ?
N1S C2S C1S 177.5(8) . . ?
C4S C3S H23 109.5 . . ?
C4S C3S H24 109.5 . . ?
H23 C3S H24 109.5 . . ?
C4S C3S H25 109.5 . . ?
H23 C3S H25 109.5 . . ?
H24 C3S H25 109.5 . . ?
N2S C4S C3S 178.6(9) . . ?
C6S C5S H26 109.5 . . ?
C6S C5S H27 109.5 . . ?
H26 C5S H27 109.5 . . ?
C6S C5S H28 109.5 . . ?
H26 C5S H28 109.5 . . ?
H27 C5S H28 109.5 . . ?
N3S C6S C5S 179(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C2 75.2(4) 2_655 . . . ?
O3 Cu1 O1 C2 -89.9(4) . . . . ?
N1 Cu1 O1 C2 172.6(3) 7_554 . . . ?
O4 Cu2 O2 C2 -95.7(4) 2_655 . . . ?
O4 Cu2 O2 C2 77.5(4) . . . . ?
N2 Cu2 O2 C2 170.8(4) . . . . ?
O1 Cu1 O3 C1 -96.1(4) 2_655 . . . ?
O1 Cu1 O3 C1 76.5(4) . . . . ?
N1 Cu1 O3 C1 170.2(3) 7_554 . . . ?
O2 Cu2 O4 C1 -91.2(4) . . . . ?
O2 Cu2 O4 C1 74.8(3) 2_655 . . . ?
N2 Cu2 O4 C1 171.8(3) . . . . ?
O6 Cu3 O5 C15 82.6(4) 3_565 . . . ?
O6 Cu3 O5 C15 -84.0(4) 4_655 . . . ?
N3 Cu3 O5 C15 179.4(4) . . . . ?
O8 Cu4 O7 C22 85.1(4) 4_656 . . . ?
O8 Cu4 O7 C22 -81.7(4) 3_566 . . . ?
N4 Cu4 O7 C22 -178.4(4) . . . . ?
O4 Cu2 N2 C29 25.6(2) 2_655 . . 2_655 ?
O4 Cu2 N2 C29 -154.4(2) . . . 2_655 ?
O2 Cu2 N2 C29 116.3(3) . . . 2_655 ?
O2 Cu2 N2 C29 -63.7(3) 2_655 . . 2_655 ?
O4 Cu2 N2 C29 -154.4(2) 2_655 . . . ?
O4 Cu2 N2 C29 25.6(2) . . . . ?
O2 Cu2 N2 C29 -63.7(3) . . . . ?
O2 Cu2 N2 C29 116.3(3) 2_655 . . . ?
O5 Cu3 N3 C31 34.7(3) 2_665 . . 2_665 ?
O5 Cu3 N3 C31 -145.3(3) . . . 2_665 ?
O6 Cu3 N3 C31 -54.0(3) 3_565 . . 2_665 ?
O6 Cu3 N3 C31 126.0(3) 4_655 . . 2_665 ?
O5 Cu3 N3 C31 -145.3(3) 2_665 . . . ?
O5 Cu3 N3 C31 34.7(3) . . . . ?
O6 Cu3 N3 C31 126.0(3) 3_565 . . . ?
O6 Cu3 N3 C31 -54.0(3) 4_655 . . . ?
O7 Cu4 N4 C32 -176.7(2) 2_665 . . 2_665 ?
O8 Cu4 N4 C32 92.7(2) 4_656 . . 2_665 ?
O8 Cu4 N4 C32 -87.3(2) 3_566 . . 2_665 ?
O7 Cu4 N4 C32 -176.7(2) . . . . ?
O8 Cu4 N4 C32 -87.3(2) 4_656 . . . ?
O8 Cu4 N4 C32 92.7(2) 3_566 . . . ?
Cu1 O3 C1 O4 6.9(7) . . . . ?
Cu1 O3 C1 C9 -170.6(3) . . . . ?
Cu2 O4 C1 O3 3.4(6) . . . . ?
Cu2 O4 C1 C9 -179.0(3) . . . . ?
Cu2 O2 C2 O1 6.7(7) . . . . ?
Cu2 O2 C2 C3 -171.8(3) . . . . ?
Cu1 O1 C2 O2 2.8(7) . . . . ?
Cu1 O1 C2 C3 -178.6(3) . . . . ?
O2 C2 C3 C8 3.1(7) . . . . ?
O1 C2 C3 C8 -175.5(5) . . . . ?
O2 C2 C3 C4 -173.1(5) . . . . ?
O1 C2 C3 C4 8.2(7) . . . . ?
C8 C3 C4 C5 -0.6(8) . . . . ?
C2 C3 C4 C5 175.6(5) . . . . ?
C3 C4 C5 F1A -176.8(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 1.2(10) . . . . ?
F1A C5 C6 C7 177.2(6) . . . . ?
C5 C6 C7 C8 -0.7(10) . . . . ?
C5 C6 C7 F1B -172.8(6) . . . . ?
C4 C3 C8 C7 0.9(9) . . . . ?
C2 C3 C8 C7 -175.2(5) . . . . ?
C6 C7 C8 C3 -0.3(10) . . . . ?
F1B C7 C8 C3 171.8(6) . . . . ?
O3 C1 C9 C14 -5.0(8) . . . . ?
O4 C1 C9 C14 177.3(5) . . . . ?
O3 C1 C9 C10 173.9(5) . . . . ?
O4 C1 C9 C10 -3.8(7) . . . . ?
C14 C9 C10 C11 0.3(8) . . . . ?
C1 C9 C10 C11 -178.6(5) . . . . ?
C9 C10 C11 F2 177.9(5) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
F2 C11 C12 C13 -178.1(5) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
C1 C9 C14 C13 179.4(5) . . . . ?
C12 C13 C14 C9 -0.6(9) . . . . ?
Cu3 O5 C15 O6 -1.2(7) . . . . ?
Cu3 O5 C15 C16 177.2(3) . . . . ?
Cu3 O6 C15 O5 3.0(7) 3_565 . . . ?
Cu3 O6 C15 C16 -175.4(3) 3_565 . . . ?
O5 C15 C16 C17 -17.1(8) . . . . ?
O6 C15 C16 C17 161.5(5) . . . . ?
O5 C15 C16 C21 167.5(5) . . . . ?
O6 C15 C16 C21 -13.9(7) . . . . ?
C21 C16 C17 C18 -1.1(10) . . . . ?
C15 C16 C17 C18 -176.6(6) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C16 C17 C18 F3A 172.2(6) . . . . ?
C17 C18 C19 C20 -1.8(12) . . . . ?
F3A C18 C19 C20 -172.9(7) . . . . ?
C18 C19 C20 C21 2.3(11) . . . . ?
C18 C19 C20 F3B 163.0(11) . . . . ?
C19 C20 C21 C16 -2.3(10) . . . . ?
F3B C20 C21 C16 -164.2(10) . . . . ?
C17 C16 C21 C20 1.6(9) . . . . ?
C15 C16 C21 C20 177.0(6) . . . . ?
Cu4 O7 C22 O8 -2.4(7) . . . . ?
Cu4 O7 C22 C23 177.5(3) . . . . ?
Cu4 O8 C22 O7 1.5(7) 3_566 . . . ?
Cu4 O8 C22 C23 -178.4(3) 3_566 . . . ?
O7 C22 C23 C28 4.8(7) . . . . ?
O8 C22 C23 C28 -175.3(5) . . . . ?
O7 C22 C23 C24 -172.0(5) . . . . ?
O8 C22 C23 C24 7.9(7) . . . . ?
C28 C23 C24 C25 0.0(8) . . . . ?
C22 C23 C24 C25 176.8(5) . . . . ?
C23 C24 C25 C26 -0.4(9) . . . . ?
C23 C24 C25 F4A 178.9(5) . . . . ?
F4A C25 C26 C27 -179.1(5) . . . . ?
C24 C25 C26 C27 0.1(9) . . . . ?
C25 C26 C27 F4B -176.4(13) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C24 C23 C28 C27 0.7(8) . . . . ?
C22 C23 C28 C27 -176.1(5) . . . . ?
F4B C27 C28 C23 176.2(12) . . . . ?
C26 C27 C28 C23 -1.0(9) . . . . ?
C29 N2 C29 C30 0.9(4) 2_655 . . . ?
Cu2 N2 C29 C30 -179.1(4) . . . . ?
C30 N1 C30 C29 0.9(3) 2_655 . . . ?
Cu1 N1 C30 C29 -179.1(3) 7 . . . ?
N2 C29 C30 N1 -1.9(7) . . . . ?
C31 N3 C31 C32 0.2(3) 2_665 . . . ?
Cu3 N3 C31 C32 -179.8(3) . . . . ?
C32 N4 C32 C31 0.2(3) 2_665 . . . ?
Cu4 N4 C32 C31 -179.8(3) . . . . ?
N3 C31 C32 N4 -0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.086

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 973257'
#######################################################################
#
#                 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_Crystal2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 Cu2 F8 N2 O8, 4(C2 H3 N)'
_chemical_formula_sum            'C40 H28 Cu2 F8 N6 O8'
_chemical_formula_weight         999.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'


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

_cell_length_a                   20.2293(4)
_cell_length_b                   20.5119(4)
_cell_length_c                   19.3078(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8011.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    28403
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      68.29

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85720
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         68.25
_reflns_number_total             7327
_reflns_number_gt                3743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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 > 2sigma(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. 

 Following restrains were used to correct unnatural ADPs of crystal solvents.
 SIMU N1S C2S C1S
 SIMU N2S C4S C3S

 A following restrain was applied to the crystal solvent molecule
 in order to stabilize the strucure refinement.
 SAME 0.01 C1S C2S N1S
;

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7327
_refine_ls_number_parameters     564
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1104
_refine_ls_wR_factor_ref         0.3547
_refine_ls_wR_factor_gt          0.3127
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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 0.2500 0.2500 0.08081(7) 0.0376(4) Uani 1 2 d S . .
Cu2 Cu 0.2500 0.2500 0.21470(7) 0.0387(4) Uani 1 2 d S . .
Cu3 Cu 0.7500 0.2500 0.56303(8) 0.0410(5) Uani 1 2 d S . .
Cu4 Cu 0.7500 0.2500 0.42874(8) 0.0425(5) Uani 1 2 d S . .
F1A F 0.1632(7) -0.0715(5) 0.2687(5) 0.134(5) Uani 0.641(7) 1 d P A 1
F2A F 0.1956(6) 0.0528(4) 0.2728(4) 0.106(4) Uani 0.641(7) 1 d P A 1
F1B F 0.1545(7) -0.0673(6) 0.0202(6) 0.063(4) Uani 0.359(7) 1 d P A 2
F2B F 0.1927(7) 0.0524(6) 0.0183(6) 0.062(4) Uani 0.359(7) 1 d P A 2
F3 F 0.5862(2) 0.1930(3) 0.2636(2) 0.0790(17) Uani 1 1 d . . .
F4 F 0.4583(2) 0.2201(3) 0.2707(2) 0.0684(14) Uani 1 1 d . . .
F5 F 0.4358(2) 0.1370(3) 0.6240(3) 0.0827(17) Uani 1 1 d . . .
F6 F 0.5628(2) 0.1608(3) 0.6238(2) 0.0790(16) Uani 1 1 d . . .
F7A F 0.6296(5) 0.5598(4) 0.3702(4) 0.096(3) Uani 0.641(7) 1 d P A 1
F8A F 0.6608(5) 0.4352(4) 0.3682(4) 0.082(3) Uani 0.641(7) 1 d P A 1
F7B F 0.6683(17) 0.5723(10) 0.6148(10) 0.166(12) Uani 0.359(7) 1 d P A 2
F8B F 0.7095(8) 0.4517(7) 0.6174(7) 0.078(5) Uani 0.359(7) 1 d P A 2
N1 N 0.2500 0.2500 0.3251(4) 0.040(2) Uani 1 2 d S . .
N2 N 0.2500 0.2500 0.4682(4) 0.041(2) Uani 1 2 d S . .
N3 N 0.7500 0.2500 0.6745(5) 0.043(2) Uani 1 2 d S . .
N4 N 0.7500 0.2500 0.8169(5) 0.047(2) Uani 1 2 d S . .
O1 O 0.2257(3) 0.1574(3) 0.2049(3) 0.0516(13) Uani 1 1 d . . .
O2 O 0.2220(3) 0.1580(2) 0.0898(2) 0.0469(12) Uani 1 1 d . . .
O3 O 0.3432(2) 0.2223(3) 0.0902(2) 0.0443(12) Uani 1 1 d . . .
O4 O 0.3433(2) 0.2264(3) 0.2061(3) 0.0509(13) Uani 1 1 d . . .
O5 O 0.6618(3) 0.2135(3) 0.5572(3) 0.0525(14) Uani 1 1 d . . .
O6 O 0.6587(3) 0.2175(3) 0.4416(3) 0.0549(14) Uani 1 1 d . . .
O7 O 0.7132(3) 0.3390(2) 0.5500(3) 0.0503(13) Uani 1 1 d . . .
O8 O 0.7159(3) 0.3393(3) 0.4346(3) 0.0510(13) Uani 1 1 d . . .
C1 C 0.2159(4) 0.1315(4) 0.1480(4) 0.0416(17) Uani 1 1 d . . .
C2 C 0.1955(4) 0.0605(4) 0.1467(4) 0.051(2) Uani 1 1 d . A .
C3 C 0.1857(5) 0.0261(4) 0.2085(4) 0.058(2) Uani 1 1 d . . .
H3B H 0.1910 0.0475 0.2518 0.070 Uiso 0.359(7) 1 calc PR A 2
C4 C 0.1690(6) -0.0374(5) 0.2066(5) 0.075(3) Uani 1 1 d . A .
H2B H 0.1642 -0.0602 0.2491 0.090 Uiso 0.359(7) 1 calc PR A 2
C5 C 0.1582(5) -0.0712(4) 0.1450(5) 0.063(2) Uani 1 1 d . . .
H1 H 0.1457 -0.1159 0.1447 0.076 Uiso 1 1 calc R A .
C6 C 0.1667(4) -0.0368(4) 0.0848(4) 0.057(2) Uani 1 1 d . A .
H2A H 0.1598 -0.0577 0.0415 0.068 Uiso 0.641(7) 1 calc PR A 1
C7 C 0.1852(4) 0.0280(4) 0.0864(4) 0.050(2) Uani 1 1 d . . .
H3A H 0.1909 0.0506 0.0439 0.060 Uiso 0.641(7) 1 calc PR A 1
C8 C 0.3707(3) 0.2183(4) 0.1500(3) 0.0399(17) Uani 1 1 d . . .
C9 C 0.4439(4) 0.2006(4) 0.1488(4) 0.0486(19) Uani 1 1 d . . .
C10 C 0.4820(4) 0.2017(4) 0.2077(4) 0.053(2) Uani 1 1 d . . .
C11 C 0.5488(4) 0.1874(5) 0.2040(4) 0.059(2) Uani 1 1 d . . .
C12 C 0.5789(4) 0.1688(4) 0.1444(4) 0.057(2) Uani 1 1 d . . .
H4 H 0.6246 0.1580 0.1433 0.068 Uiso 1 1 calc R . .
C13 C 0.5396(4) 0.1661(4) 0.0842(4) 0.051(2) Uani 1 1 d . . .
H5 H 0.5588 0.1522 0.0418 0.062 Uiso 1 1 calc R . .
C14 C 0.4747(4) 0.1833(4) 0.0858(4) 0.0472(19) Uani 1 1 d . . .
H6 H 0.4499 0.1836 0.0441 0.057 Uiso 1 1 calc R . .
C15 C 0.1965(4) 0.2329(5) 0.3625(4) 0.060(2) Uani 1 1 d . . .
H7 H 0.1580 0.2188 0.3387 0.072 Uiso 1 1 calc R . .
C16 C 0.1952(4) 0.2351(4) 0.4331(4) 0.056(2) Uani 1 1 d . . .
H8 H 0.1554 0.2259 0.4573 0.067 Uiso 1 1 calc R . .
C17 C 0.6327(4) 0.2061(4) 0.4997(4) 0.0434(18) Uani 1 1 d . . .
C18 C 0.5624(4) 0.1842(4) 0.5032(4) 0.049(2) Uani 1 1 d . . .
C19 C 0.5307(4) 0.1670(4) 0.5624(4) 0.051(2) Uani 1 1 d . . .
C20 C 0.4637(4) 0.1527(4) 0.5642(5) 0.059(2) Uani 1 1 d . . .
C21 C 0.4256(4) 0.1558(4) 0.5043(4) 0.060(2) Uani 1 1 d . . .
H9 H 0.3796 0.1466 0.5047 0.072 Uiso 1 1 calc R . .
C22 C 0.4582(4) 0.1730(4) 0.4442(4) 0.055(2) Uani 1 1 d . . .
H10 H 0.4335 0.1747 0.4024 0.066 Uiso 1 1 calc R . .
C23 C 0.5235(4) 0.1877(4) 0.4414(4) 0.0480(19) Uani 1 1 d . . .
H11 H 0.5432 0.2002 0.3988 0.058 Uiso 1 1 calc R . .
C24 C 0.7050(4) 0.3650(4) 0.4925(4) 0.0413(17) Uani 1 1 d . . .
C25 C 0.6825(5) 0.4348(4) 0.4933(4) 0.058(2) Uani 1 1 d . A .
C26 C 0.6627(5) 0.4656(4) 0.4325(4) 0.064(2) Uani 1 1 d . . .
H14B H 0.6616 0.4416 0.3904 0.077 Uiso 0.359(7) 1 calc PR A 2
C27 C 0.6448(6) 0.5301(5) 0.4327(5) 0.080(3) Uani 1 1 d . A .
H13B H 0.6312 0.5503 0.3908 0.095 Uiso 0.359(7) 1 calc PR A 2
C28 C 0.6463(6) 0.5655(5) 0.4927(5) 0.089(4) Uani 1 1 d . . .
H12 H 0.6346 0.6103 0.4930 0.107 Uiso 1 1 calc R A .
C29 C 0.6646(6) 0.5353(5) 0.5510(5) 0.084(3) Uani 1 1 d . A .
H13A H 0.6649 0.5593 0.5931 0.101 Uiso 0.641(7) 1 calc PR A 1
C30 C 0.6832(5) 0.4709(4) 0.5525(5) 0.064(2) Uani 1 1 d . . .
H14A H 0.6966 0.4515 0.5949 0.077 Uiso 0.641(7) 1 calc PR A 1
C31 C 0.7236(5) 0.2012(4) 0.7089(4) 0.061(2) Uani 1 1 d . . .
H15 H 0.7046 0.1657 0.6842 0.074 Uiso 1 1 calc R . .
C32 C 0.7233(5) 0.2008(4) 0.7807(4) 0.057(2) Uani 1 1 d . . .
H16 H 0.7038 0.1652 0.8046 0.069 Uiso 1 1 calc R . .
C1S C -0.0262(14) 0.1376(14) 0.2990(11) 0.341(18) Uani 1 1 d DU . .
H17 H -0.0443 0.0933 0.3000 0.512 Uiso 1 1 calc R . .
H18 H -0.0024 0.1446 0.2555 0.512 Uiso 1 1 calc R . .
H19 H -0.0625 0.1692 0.3027 0.512 Uiso 1 1 calc R . .
C2S C 0.0182(8) 0.1461(8) 0.3560(7) 0.136(6) Uani 1 1 d DU . .
N1S N 0.0457(5) 0.1568(5) 0.4013(5) 0.101(3) Uani 1 1 d DU . .
C3S C 0.1553(9) 0.4251(7) 0.3072(13) 0.231(12) Uani 1 1 d DU . .
H20 H 0.1602 0.4229 0.3576 0.346 Uiso 1 1 calc R . .
H21 H 0.1917 0.4015 0.2851 0.346 Uiso 1 1 calc R . .
H22 H 0.1131 0.4052 0.2937 0.346 Uiso 1 1 calc R . .
C4S C 0.1564(18) 0.4916(10) 0.286(2) 0.317(16) Uani 1 1 d DU . .
N2S N 0.164(2) 0.5427(10) 0.279(2) 0.370(17) Uani 1 1 d DU . .


_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
Cu1 O2 1.978(5) . ?
Cu1 O2 1.978(5) 2 ?
Cu1 O3 1.977(5) 2 ?
Cu1 O3 1.977(5) . ?
Cu1 N2 2.173(9) 7_655 ?
Cu1 Cu2 2.5851(18) . ?
Cu2 O4 1.956(5) . ?
Cu2 O4 1.956(5) 2 ?
Cu2 O1 1.971(5) . ?
Cu2 O1 1.972(5) 2 ?
Cu2 N1 2.132(8) . ?
Cu3 O5 1.938(5) 2_655 ?
Cu3 O5 1.938(5) . ?
Cu3 O7 1.987(5) 2_655 ?
Cu3 O7 1.987(5) . ?
Cu3 N3 2.151(9) . ?
Cu3 Cu4 2.5929(19) . ?
Cu4 O8 1.960(5) 2_655 ?
Cu4 O8 1.960(5) . ?
Cu4 O6 1.979(5) . ?
Cu4 O6 1.979(5) 2_655 ?
Cu4 N4 2.160(10) 7_755 ?
F1A C4 1.393(12) . ?
F2A C3 1.371(11) . ?
F1B C6 1.417(13) . ?
F2B C7 1.415(14) . ?
F3 C11 1.381(9) . ?
F4 C10 1.361(8) . ?
F5 C20 1.324(9) . ?
F6 C19 1.358(8) . ?
F7A C27 1.386(11) . ?
F8A C26 1.390(10) . ?
F7B C29 1.45(2) . ?
F8B C30 1.417(16) . ?
N1 C15 1.347(9) 2 ?
N1 C15 1.347(9) . ?
N2 C16 1.335(9) . ?
N2 C16 1.335(9) 2 ?
N2 Cu1 2.173(9) 7_656 ?
N3 C31 1.315(9) . ?
N3 C31 1.315(9) 2_655 ?
N4 C32 1.341(9) . ?
N4 C32 1.341(9) 2_655 ?
N4 Cu4 2.160(10) 7_756 ?
O1 C1 1.236(8) . ?
O2 C1 1.255(8) . ?
O3 C8 1.285(8) . ?
O4 C8 1.229(8) . ?
O5 C17 1.267(8) . ?
O6 C17 1.261(8) . ?
O7 C24 1.244(8) . ?
O8 C24 1.256(8) . ?
C1 C2 1.514(11) . ?
C2 C7 1.357(10) . ?
C2 C3 1.402(11) . ?
C3 C4 1.345(12) . ?
C3 H3B 0.9500 . ?
C4 C5 1.395(12) . ?
C4 H2B 0.9500 . ?
C5 C6 1.370(11) . ?
C5 H1 0.9500 . ?
C6 C7 1.382(11) . ?
C6 H2A 0.9500 . ?
C7 H3A 0.9500 . ?
C8 C9 1.523(10) . ?
C9 C10 1.375(10) . ?
C9 C14 1.413(10) . ?
C10 C11 1.384(12) . ?
C11 C12 1.357(11) . ?
C12 C13 1.409(11) . ?
C12 H4 0.9500 . ?
C13 C14 1.360(11) . ?
C13 H5 0.9500 . ?
C14 H6 0.9500 . ?
C15 C16 1.364(12) . ?
C15 H7 0.9500 . ?
C16 H8 0.9500 . ?
C17 C18 1.493(11) . ?
C18 C19 1.356(10) . ?
C18 C23 1.431(11) . ?
C19 C20 1.388(11) . ?
C20 C21 1.392(12) . ?
C21 C22 1.380(11) . ?
C21 H9 0.9500 . ?
C22 C23 1.355(11) . ?
C22 H10 0.9500 . ?
C23 H11 0.9500 . ?
C24 C25 1.502(11) . ?
C25 C30 1.361(12) . ?
C25 C26 1.392(11) . ?
C26 C27 1.372(13) . ?
C26 H14B 0.9500 . ?
C27 C28 1.368(13) . ?
C27 H13B 0.9500 . ?
C28 C29 1.337(13) . ?
C28 H12 0.9500 . ?
C29 C30 1.372(13) . ?
C29 H13A 0.9500 . ?
C30 H14A 0.9500 . ?
C31 C32 1.386(11) . ?
C31 H15 0.9500 . ?
C32 H16 0.9500 . ?
C1S C2S 1.431(18) . ?
C1S H17 0.9800 . ?
C1S H18 0.9800 . ?
C1S H19 0.9800 . ?
C2S N1S 1.060(13) . ?
C3S C4S 1.43(2) . ?
C3S H20 0.9800 . ?
C3S H21 0.9800 . ?
C3S H22 0.9800 . ?
C4S N2S 1.066(15) . ?

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 Cu1 O2 170.0(3) . 2 ?
O2 Cu1 O3 89.6(2) . 2 ?
O2 Cu1 O3 89.4(2) 2 2 ?
O2 Cu1 O3 89.4(2) . . ?
O2 Cu1 O3 89.6(2) 2 . ?
O3 Cu1 O3 169.5(3) 2 . ?
O2 Cu1 N2 95.01(14) . 7_655 ?
O2 Cu1 N2 95.02(14) 2 7_655 ?
O3 Cu1 N2 95.24(14) 2 7_655 ?
O3 Cu1 N2 95.24(14) . 7_655 ?
O2 Cu1 Cu2 84.98(14) . . ?
O2 Cu1 Cu2 84.99(14) 2 . ?
O3 Cu1 Cu2 84.76(14) 2 . ?
O3 Cu1 Cu2 84.76(14) . . ?
N2 Cu1 Cu2 180.0 7_655 . ?
O4 Cu2 O4 170.2(3) . 2 ?
O4 Cu2 O1 89.6(2) . . ?
O4 Cu2 O1 89.4(2) 2 . ?
O4 Cu2 O1 89.4(2) . 2 ?
O4 Cu2 O1 89.6(2) 2 2 ?
O1 Cu2 O1 169.0(3) . 2 ?
O4 Cu2 N1 94.89(15) . . ?
O4 Cu2 N1 94.89(15) 2 . ?
O1 Cu2 N1 95.50(15) . . ?
O1 Cu2 N1 95.50(15) 2 . ?
O4 Cu2 Cu1 85.11(15) . . ?
O4 Cu2 Cu1 85.11(15) 2 . ?
O1 Cu2 Cu1 84.50(15) . . ?
O1 Cu2 Cu1 84.50(15) 2 . ?
N1 Cu2 Cu1 180.000(1) . . ?
O5 Cu3 O5 173.3(3) 2_655 . ?
O5 Cu3 O7 90.1(2) 2_655 2_655 ?
O5 Cu3 O7 89.0(2) . 2_655 ?
O5 Cu3 O7 89.0(2) 2_655 . ?
O5 Cu3 O7 90.1(2) . . ?
O7 Cu3 O7 165.5(3) 2_655 . ?
O5 Cu3 N3 93.35(15) 2_655 . ?
O5 Cu3 N3 93.35(15) . . ?
O7 Cu3 N3 97.25(15) 2_655 . ?
O7 Cu3 N3 97.25(15) . . ?
O5 Cu3 Cu4 86.65(15) 2_655 . ?
O5 Cu3 Cu4 86.65(15) . . ?
O7 Cu3 Cu4 82.75(15) 2_655 . ?
O7 Cu3 Cu4 82.75(15) . . ?
N3 Cu3 Cu4 180.000(1) . . ?
O8 Cu4 O8 173.4(3) 2_655 . ?
O8 Cu4 O6 90.3(2) 2_655 . ?
O8 Cu4 O6 88.8(2) . . ?
O8 Cu4 O6 88.8(2) 2_655 2_655 ?
O8 Cu4 O6 90.3(2) . 2_655 ?
O6 Cu4 O6 165.6(3) . 2_655 ?
O8 Cu4 N4 93.30(15) 2_655 7_755 ?
O8 Cu4 N4 93.30(15) . 7_755 ?
O6 Cu4 N4 97.22(15) . 7_755 ?
O6 Cu4 N4 97.22(15) 2_655 7_755 ?
O8 Cu4 Cu3 86.70(15) 2_655 . ?
O8 Cu4 Cu3 86.70(15) . . ?
O6 Cu4 Cu3 82.78(15) . . ?
O6 Cu4 Cu3 82.78(15) 2_655 . ?
N4 Cu4 Cu3 180.0 7_755 . ?
C15 N1 C15 115.2(9) 2 . ?
C15 N1 Cu2 122.4(5) 2 . ?
C15 N1 Cu2 122.4(5) . . ?
C16 N2 C16 118.9(10) . 2 ?
C16 N2 Cu1 120.5(5) . 7_656 ?
C16 N2 Cu1 120.5(5) 2 7_656 ?
C31 N3 C31 119.3(10) . 2_655 ?
C31 N3 Cu3 120.3(5) . . ?
C31 N3 Cu3 120.3(5) 2_655 . ?
C32 N4 C32 117.1(10) . 2_655 ?
C32 N4 Cu4 121.4(5) . 7_756 ?
C32 N4 Cu4 121.4(5) 2_655 7_756 ?
C1 O1 Cu2 122.6(5) . . ?
C1 O2 Cu1 121.3(5) . . ?
C8 O3 Cu1 121.0(4) . . ?
C8 O4 Cu2 123.0(5) . . ?
C17 O5 Cu3 121.8(5) . . ?
C17 O6 Cu4 124.4(5) . . ?
C24 O7 Cu3 123.8(5) . . ?
C24 O8 Cu4 120.4(5) . . ?
O1 C1 O2 126.5(7) . . ?
O1 C1 C2 118.1(7) . . ?
O2 C1 C2 115.3(7) . . ?
C7 C2 C3 117.5(8) . . ?
C7 C2 C1 121.9(7) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 120.0(8) . . ?
F2A C3 C2 123.3(8) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 123.0(8) . . ?
C3 C4 F1A 118.8(9) . . ?
C5 C4 F1A 118.1(9) . . ?
C3 C4 H2B 118.5 . . ?
C5 C4 H2B 118.5 . . ?
C6 C5 C4 116.5(8) . . ?
C6 C5 H1 121.7 . . ?
C4 C5 H1 121.7 . . ?
C5 C6 C7 120.7(8) . . ?
C5 C6 F1B 119.8(9) . . ?
C7 C6 F1B 119.4(9) . . ?
C5 C6 H2A 119.6 . . ?
C7 C6 H2A 119.6 . . ?
C2 C7 C6 122.3(8) . . ?
C2 C7 F2B 127.4(9) . . ?
C6 C7 F2B 110.3(8) . . ?
C2 C7 H3A 118.9 . . ?
C6 C7 H3A 118.9 . . ?
O4 C8 O3 126.0(7) . . ?
O4 C8 C9 118.9(6) . . ?
O3 C8 C9 115.1(6) . . ?
C10 C9 C14 117.9(7) . . ?
C10 C9 C8 122.0(7) . . ?
C14 C9 C8 120.1(7) . . ?
F4 C10 C11 116.7(7) . . ?
F4 C10 C9 123.1(7) . . ?
C11 C10 C9 120.1(7) . . ?
C12 C11 C10 122.8(8) . . ?
C12 C11 F3 119.0(8) . . ?
C10 C11 F3 118.2(7) . . ?
C11 C12 C13 117.2(8) . . ?
C11 C12 H4 121.4 . . ?
C13 C12 H4 121.4 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H5 119.4 . . ?
C12 C13 H5 119.4 . . ?
C13 C14 C9 120.7(7) . . ?
C13 C14 H6 119.6 . . ?
C9 C14 H6 119.6 . . ?
N1 C15 C16 122.8(8) . . ?
N1 C15 H7 118.6 . . ?
C16 C15 H7 118.6 . . ?
N2 C16 C15 120.0(8) . . ?
N2 C16 H8 120.0 . . ?
C15 C16 H8 120.0 . . ?
O6 C17 O5 124.2(7) . . ?
O6 C17 C18 119.7(7) . . ?
O5 C17 C18 116.1(7) . . ?
C19 C18 C23 117.1(7) . . ?
C19 C18 C17 124.5(7) . . ?
C23 C18 C17 118.1(7) . . ?
C18 C19 F6 122.3(7) . . ?
C18 C19 C20 122.5(8) . . ?
F6 C19 C20 115.1(7) . . ?
F5 C20 C21 120.1(8) . . ?
F5 C20 C19 119.3(8) . . ?
C21 C20 C19 120.6(8) . . ?
C20 C21 C22 116.5(8) . . ?
C20 C21 H9 121.7 . . ?
C22 C21 H9 121.7 . . ?
C23 C22 C21 123.8(8) . . ?
C23 C22 H10 118.1 . . ?
C21 C22 H10 118.1 . . ?
C22 C23 C18 119.4(7) . . ?
C22 C23 H11 120.3 . . ?
C18 C23 H11 120.3 . . ?
O7 C24 O8 126.2(7) . . ?
O7 C24 C25 116.1(7) . . ?
O8 C24 C25 117.6(7) . . ?
C30 C25 C26 117.6(8) . . ?
C30 C25 C24 121.6(8) . . ?
C26 C25 C24 120.7(8) . . ?
C27 C26 C25 120.8(8) . . ?
C27 C26 F8A 115.3(8) . . ?
C25 C26 F8A 123.9(8) . . ?
C27 C26 H14B 119.6 . . ?
C25 C26 H14B 119.6 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 F7A 118.7(9) . . ?
C28 C27 F7A 120.6(10) . . ?
C26 C27 H13B 119.7 . . ?
C28 C27 H13B 119.7 . . ?
C29 C28 C27 118.3(10) . . ?
C29 C28 H12 120.9 . . ?
C27 C28 H12 120.9 . . ?
C28 C29 C30 122.6(10) . . ?
C28 C29 F7B 119.1(12) . . ?
C30 C29 F7B 118.2(11) . . ?
C28 C29 H13A 118.7 . . ?
C30 C29 H13A 118.7 . . ?
C25 C30 C29 120.2(9) . . ?
C25 C30 F8B 126.4(10) . . ?
C29 C30 F8B 112.9(10) . . ?
C25 C30 H14A 119.9 . . ?
C29 C30 H14A 119.9 . . ?
N3 C31 C32 120.7(8) . . ?
N3 C31 H15 119.7 . . ?
C32 C31 H15 119.7 . . ?
N4 C32 C31 121.1(8) . . ?
N4 C32 H16 119.5 . . ?
C31 C32 H16 119.5 . . ?
C2S C1S H17 109.5 . . ?
C2S C1S H18 109.5 . . ?
H17 C1S H18 109.5 . . ?
C2S C1S H19 109.5 . . ?
H17 C1S H19 109.5 . . ?
H18 C1S H19 109.5 . . ?
N1S C2S C1S 172(2) . . ?
C4S C3S H20 109.5 . . ?
C4S C3S H21 109.5 . . ?
H20 C3S H21 109.5 . . ?
C4S C3S H22 109.5 . . ?
H20 C3S H22 109.5 . . ?
H21 C3S H22 109.5 . . ?
N2S C4S C3S 168(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu2 N1 C15 32.3(5) . . . 2 ?
O4 Cu2 N1 C15 -147.7(5) 2 . . 2 ?
O1 Cu2 N1 C15 122.4(5) . . . 2 ?
O1 Cu2 N1 C15 -57.6(5) 2 . . 2 ?
O4 Cu2 N1 C15 -147.7(5) . . . . ?
O4 Cu2 N1 C15 32.3(5) 2 . . . ?
O1 Cu2 N1 C15 -57.6(5) . . . . ?
O1 Cu2 N1 C15 122.4(5) 2 . . . ?
O5 Cu3 N3 C31 -140.8(5) 2_655 . . . ?
O5 Cu3 N3 C31 39.2(5) . . . . ?
O7 Cu3 N3 C31 -50.2(5) 2_655 . . . ?
O7 Cu3 N3 C31 129.8(5) . . . . ?
O5 Cu3 N3 C31 39.2(5) 2_655 . . 2_655 ?
O5 Cu3 N3 C31 -140.8(5) . . . 2_655 ?
O7 Cu3 N3 C31 129.8(5) 2_655 . . 2_655 ?
O7 Cu3 N3 C31 -50.2(5) . . . 2_655 ?
O4 Cu2 O1 C1 -88.4(6) . . . . ?
O4 Cu2 O1 C1 81.9(6) 2 . . . ?
O1 Cu2 O1 C1 -3.3(6) 2 . . . ?
N1 Cu2 O1 C1 176.7(6) . . . . ?
O2 Cu1 O2 C1 -2.0(5) 2 . . . ?
O3 Cu1 O2 C1 -86.8(6) 2 . . . ?
O3 Cu1 O2 C1 82.8(6) . . . . ?
N2 Cu1 O2 C1 178.0(5) 7_655 . . . ?
O2 Cu1 O3 C8 -89.3(6) . . . . ?
O2 Cu1 O3 C8 80.7(6) 2 . . . ?
O3 Cu1 O3 C8 -4.3(5) 2 . . . ?
N2 Cu1 O3 C8 175.7(5) 7_655 . . . ?
O1 Cu2 O4 C8 83.2(6) . . . . ?
O1 Cu2 O4 C8 -85.8(6) 2 . . . ?
N1 Cu2 O4 C8 178.7(6) . . . . ?
O7 Cu3 O5 C17 -87.4(6) 2_655 . . . ?
O7 Cu3 O5 C17 78.1(6) . . . . ?
N3 Cu3 O5 C17 175.4(6) . . . . ?
O8 Cu4 O6 C17 84.4(6) 2_655 . . . ?
O8 Cu4 O6 C17 -89.1(6) . . . . ?
O6 Cu4 O6 C17 -2.3(6) 2_655 . . . ?
N4 Cu4 O6 C17 177.7(6) 7_755 . . . ?
O5 Cu3 O7 C24 84.1(6) 2_655 . . . ?
O5 Cu3 O7 C24 -89.2(6) . . . . ?
O7 Cu3 O7 C24 -2.6(6) 2_655 . . . ?
N3 Cu3 O7 C24 177.4(6) . . . . ?
O6 Cu4 O8 C24 81.7(6) . . . . ?
O6 Cu4 O8 C24 -83.9(6) 2_655 . . . ?
N4 Cu4 O8 C24 178.9(5) 7_755 . . . ?
Cu2 O1 C1 O2 2.9(11) . . . . ?
Cu2 O1 C1 C2 -178.1(5) . . . . ?
Cu1 O2 C1 O1 0.1(11) . . . . ?
Cu1 O2 C1 C2 -178.9(5) . . . . ?
O1 C1 C2 C7 -178.5(7) . . . . ?
O2 C1 C2 C7 0.6(11) . . . . ?
O1 C1 C2 C3 2.2(11) . . . . ?
O2 C1 C2 C3 -178.7(7) . . . . ?
C7 C2 C3 C4 2.1(14) . . . . ?
C1 C2 C3 C4 -178.6(9) . . . . ?
C7 C2 C3 F2A 178.8(9) . . . . ?
C1 C2 C3 F2A -2.0(15) . . . . ?
F2A C3 C4 C5 -179.1(10) . . . . ?
C2 C3 C4 C5 -2.3(16) . . . . ?
F2A C3 C4 F1A -0.4(17) . . . . ?
C2 C3 C4 F1A 176.4(11) . . . . ?
C3 C4 C5 C6 1.1(16) . . . . ?
F1A C4 C5 C6 -177.7(10) . . . . ?
C4 C5 C6 C7 0.2(14) . . . . ?
C4 C5 C6 F1B -177.9(9) . . . . ?
C3 C2 C7 C6 -0.9(13) . . . . ?
C1 C2 C7 C6 179.8(8) . . . . ?
C3 C2 C7 F2B -179.2(10) . . . . ?
C1 C2 C7 F2B 1.5(15) . . . . ?
C5 C6 C7 C2 -0.3(13) . . . . ?
F1B C6 C7 C2 177.9(10) . . . . ?
C5 C6 C7 F2B 178.3(10) . . . . ?
F1B C6 C7 F2B -3.6(14) . . . . ?
Cu2 O4 C8 O3 -1.8(12) . . . . ?
Cu2 O4 C8 C9 179.4(5) . . . . ?
Cu1 O3 C8 O4 4.9(11) . . . . ?
Cu1 O3 C8 C9 -176.2(5) . . . . ?
O4 C8 C9 C10 -8.6(12) . . . . ?
O3 C8 C9 C10 172.5(7) . . . . ?
O4 C8 C9 C14 172.3(7) . . . . ?
O3 C8 C9 C14 -6.7(11) . . . . ?
C14 C9 C10 F4 177.3(7) . . . . ?
C8 C9 C10 F4 -1.9(13) . . . . ?
C14 C9 C10 C11 1.4(13) . . . . ?
C8 C9 C10 C11 -177.8(8) . . . . ?
F4 C10 C11 C12 -179.7(8) . . . . ?
C9 C10 C11 C12 -3.5(15) . . . . ?
F4 C10 C11 F3 -0.1(12) . . . . ?
C9 C10 C11 F3 176.1(7) . . . . ?
C10 C11 C12 C13 1.9(14) . . . . ?
F3 C11 C12 C13 -177.7(7) . . . . ?
C11 C12 C13 C14 1.7(13) . . . . ?
C12 C13 C14 C9 -3.7(12) . . . . ?
C10 C9 C14 C13 2.1(12) . . . . ?
C8 C9 C14 C13 -178.7(7) . . . . ?
C15 N1 C15 C16 2.5(6) 2 . . . ?
Cu2 N1 C15 C16 -177.5(6) . . . . ?
C16 N2 C16 C15 2.4(6) 2 . . . ?
Cu1 N2 C16 C15 -177.6(6) 7_656 . . . ?
N1 C15 C16 N2 -5.0(13) . . . . ?
Cu4 O6 C17 O5 -0.5(11) . . . . ?
Cu4 O6 C17 C18 177.6(5) . . . . ?
Cu3 O5 C17 O6 4.5(11) . . . . ?
Cu3 O5 C17 C18 -173.7(5) . . . . ?
O6 C17 C18 C19 176.0(8) . . . . ?
O5 C17 C18 C19 -5.7(12) . . . . ?
O6 C17 C18 C23 -10.7(11) . . . . ?
O5 C17 C18 C23 167.6(7) . . . . ?
C23 C18 C19 F6 178.7(7) . . . . ?
C17 C18 C19 F6 -7.9(13) . . . . ?
C23 C18 C19 C20 0.5(13) . . . . ?
C17 C18 C19 C20 173.8(8) . . . . ?
C18 C19 C20 F5 -179.2(8) . . . . ?
F6 C19 C20 F5 2.5(12) . . . . ?
C18 C19 C20 C21 -0.2(14) . . . . ?
F6 C19 C20 C21 -178.6(8) . . . . ?
F5 C20 C21 C22 179.5(8) . . . . ?
C19 C20 C21 C22 0.5(13) . . . . ?
C20 C21 C22 C23 -1.1(13) . . . . ?
C21 C22 C23 C18 1.4(13) . . . . ?
C19 C18 C23 C22 -1.0(12) . . . . ?
C17 C18 C23 C22 -174.8(7) . . . . ?
Cu3 O7 C24 O8 2.7(11) . . . . ?
Cu3 O7 C24 C25 -174.5(5) . . . . ?
Cu4 O8 C24 O7 -0.5(11) . . . . ?
Cu4 O8 C24 C25 176.7(5) . . . . ?
O7 C24 C25 C30 12.0(12) . . . . ?
O8 C24 C25 C30 -165.5(8) . . . . ?
O7 C24 C25 C26 -170.7(8) . . . . ?
O8 C24 C25 C26 11.8(12) . . . . ?
C30 C25 C26 C27 0.2(15) . . . . ?
C24 C25 C26 C27 -177.3(9) . . . . ?
C30 C25 C26 F8A 178.8(9) . . . . ?
C24 C25 C26 F8A 1.3(15) . . . . ?
C25 C26 C27 C28 0.3(17) . . . . ?
F8A C26 C27 C28 -178.5(11) . . . . ?
C25 C26 C27 F7A 175.8(10) . . . . ?
F8A C26 C27 F7A -2.9(15) . . . . ?
C26 C27 C28 C29 -1.0(18) . . . . ?
F7A C27 C28 C29 -176.5(11) . . . . ?
C27 C28 C29 C30 1.4(19) . . . . ?
C27 C28 C29 F7B 178.3(18) . . . . ?
C26 C25 C30 C29 0.2(15) . . . . ?
C24 C25 C30 C29 177.6(9) . . . . ?
C26 C25 C30 F8B -171.3(12) . . . . ?
C24 C25 C30 F8B 6.1(17) . . . . ?
C28 C29 C30 C25 -1.0(18) . . . . ?
F7B C29 C30 C25 -178.0(18) . . . . ?
C28 C29 C30 F8B 171.6(13) . . . . ?
F7B C29 C30 F8B -5(2) . . . . ?
C31 N3 C31 C32 0.1(6) 2_655 . . . ?
Cu3 N3 C31 C32 -179.9(6) . . . . ?
C32 N4 C32 C31 0.1(6) 2_655 . . . ?
Cu4 N4 C32 C31 -179.9(6) 7_756 . . . ?
N3 C31 C32 N4 -0.3(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.165

_database_code_depnum_ccdc_archive 'CCDC 973258'
#######################################################################
#
#                 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_kt005a

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H38 Cu2 N4 O8'
_chemical_formula_moiety         'C40 H38 Cu2 N4 O8'
_chemical_formula_weight         829.85
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.765(3)
_cell_length_b                   38.589(6)
_cell_length_c                   9.7390(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7428(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424.00
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9885
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3922
_reflns_number_gt                3760
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0556
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3922
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0215P)²+4.1928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1778 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.043(9)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.2500 0.2500 0.42890(3) 0.01090(9) Uani 1.0 8 d . . .
Cu2 Cu 0.2500 0.2500 0.69403(3) 0.00932(9) Uani 1.0 8 d . . .
O1 O 0.15777(6) 0.26990(3) 0.44802(15) 0.0155(3) Uani 1.0 16 d . . .
O2 O 0.15208(6) 0.25606(3) 0.67165(14) 0.0128(3) Uani 1.0 16 d . . .
O3 O 0.21142(6) 0.20348(3) 0.45071(15) 0.0155(3) Uani 1.0 16 d . . .
O4 O 0.23740(6) 0.19965(3) 0.67501(15) 0.0129(3) Uani 1.0 16 d . . .
N1 N 0.2500 0.2500 0.2053(4) 0.0129(8) Uani 1.0 8 d . . .
N2 N 0.2500 0.2500 -0.0812(4) 0.0120(7) Uani 1.0 8 d . . .
N3 N 0.03809(10) 0.38807(5) 0.3334(3) 0.0323(5) Uani 1.0 16 d . . .
C1 C 0.23812(11) 0.27889(5) 0.1325(3) 0.0159(5) Uani 1.0 16 d . . .
C2 C 0.23857(10) 0.27896(5) -0.0094(3) 0.0158(5) Uani 1.0 16 d . . .
C3 C 0.12614(9) 0.26637(4) 0.5598(3) 0.0131(4) Uani 1.0 16 d . . .
C4 C 0.05203(9) 0.27510(4) 0.5638(3) 0.0158(4) Uani 1.0 16 d . . .
C5 C 0.01480(10) 0.26830(5) 0.6835(3) 0.0208(4) Uani 1.0 16 d . . .
C6 C -0.05318(10) 0.27674(5) 0.6893(3) 0.0265(5) Uani 1.0 16 d . . .
C7 C -0.08384(10) 0.29229(5) 0.5777(3) 0.0255(5) Uani 1.0 16 d . . .
C8 C -0.04784(10) 0.29947(5) 0.4569(3) 0.0215(4) Uani 1.0 16 d . . .
C9 C 0.02051(10) 0.29036(5) 0.4525(3) 0.0191(4) Uani 1.0 16 d . . .
C10 C -0.08221(11) 0.31614(6) 0.3359(3) 0.0270(5) Uani 1.0 16 d . . .
C11 C 0.21504(8) 0.18727(4) 0.5640(3) 0.0128(4) Uani 1.0 16 d . . .
C12 C 0.19063(9) 0.15052(4) 0.5654(3) 0.0150(4) Uani 1.0 16 d . . .
C13 C 0.15279(11) 0.13811(5) 0.4565(3) 0.0223(4) Uani 1.0 16 d . . .
C14 C 0.12955(10) 0.10407(5) 0.4583(3) 0.0249(5) Uani 1.0 16 d . . .
C15 C 0.14634(10) 0.08264(5) 0.5666(3) 0.0243(5) Uani 1.0 16 d . . .
C16 C 0.18486(11) 0.09448(5) 0.6765(3) 0.0243(5) Uani 1.0 16 d . . .
C17 C 0.20607(10) 0.12887(5) 0.6746(3) 0.0202(4) Uani 1.0 16 d . . .
C18 C 0.20445(15) 0.07032(6) 0.7905(3) 0.0400(7) Uani 1.0 16 d . . .
C19 C 0.15889(13) 0.36186(6) 0.3361(3) 0.0410(7) Uani 1.0 16 d . . .
C20 C 0.09093(13) 0.37658(5) 0.3349(3) 0.0276(5) Uani 1.0 16 d . . .
H1 H 0.2291 0.2999 0.1799 0.0191 Uiso 1.0 16 calc R . .
H2 H 0.2306 0.3001 -0.0570 0.0190 Uiso 1.0 16 calc R . .
H5 H 0.0362 0.2579 0.7605 0.0249 Uiso 1.0 16 calc R . .
H6 H -0.0787 0.2719 0.7698 0.0318 Uiso 1.0 16 calc R . .
H7 H -0.1304 0.2983 0.5829 0.0306 Uiso 1.0 16 calc R . .
H9 H 0.0458 0.2948 0.3714 0.0229 Uiso 1.0 16 calc R . .
H10A H -0.0648 0.3397 0.3236 0.0324 Uiso 1.0 16 calc R . .
H10B H -0.1311 0.3171 0.3523 0.0324 Uiso 1.0 16 calc R . .
H10C H -0.0732 0.3025 0.2530 0.0324 Uiso 1.0 16 calc R . .
H13 H 0.1427 0.1528 0.3808 0.0267 Uiso 1.0 16 calc R . .
H14 H 0.1023 0.0956 0.3853 0.0299 Uiso 1.0 16 calc R . .
H15 H 0.1312 0.0593 0.5660 0.0292 Uiso 1.0 16 calc R . .
H17 H 0.2316 0.1377 0.7495 0.0242 Uiso 1.0 16 calc R . .
H18A H 0.2310 0.0511 0.7530 0.0480 Uiso 1.0 16 calc R . .
H18B H 0.1636 0.0612 0.8345 0.0480 Uiso 1.0 16 calc R . .
H18C H 0.2316 0.0829 0.8585 0.0480 Uiso 1.0 16 calc R . .
H19A H 0.1560 0.3367 0.3491 0.0492 Uiso 1.0 16 calc R . .
H19B H 0.1850 0.3721 0.4114 0.0492 Uiso 1.0 16 calc R . .
H19C H 0.1814 0.3669 0.2486 0.0492 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cu2 2.5821(6) yes . .
Cu1 O1 1.9868(13) yes . .
Cu1 O1 1.9868(13) yes . 8_555
Cu1 O3 1.9619(12) yes . .
Cu1 O3 1.9619(12) yes . 8_555
Cu1 N1 2.178(4) yes . .
Cu2 O2 1.9616(13) yes . .
Cu2 O2 1.9616(13) yes . 8_555
Cu2 O4 1.9676(12) yes . .
Cu2 O4 1.9676(12) yes . 8_555
Cu2 N2 2.189(4) yes . 1_556
O1 C3 1.263(3) yes . .
O2 C3 1.268(3) yes . .
O3 C11 1.270(3) yes . .
O4 C11 1.262(3) yes . .
N1 C1 1.342(3) yes . .
N1 C1 1.342(3) yes . 8_555
N2 C2 1.338(3) yes . .
N2 C2 1.338(3) yes . 8_555
N3 C20 1.135(4) yes . .
C1 C2 1.382(4) yes . .
C3 C4 1.504(3) yes . .
C4 C5 1.404(3) yes . .
C4 C9 1.382(3) yes . .
C5 C6 1.384(3) yes . .
C6 C7 1.382(4) yes . .
C7 C8 1.403(4) yes . .
C8 C9 1.397(3) yes . .
C8 C10 1.504(4) yes . .
C11 C12 1.498(3) yes . .
C12 C13 1.383(3) yes . .
C12 C17 1.387(3) yes . .
C13 C14 1.392(3) yes . .
C14 C15 1.381(3) yes . .
C15 C16 1.391(3) yes . .
C16 C17 1.392(3) yes . .
C16 C18 1.500(4) yes . .
C19 C20 1.458(4) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu2 Cu1 O1 84.62(5) yes . . .
Cu2 Cu1 O1 84.62(5) yes . . 8_555
Cu2 Cu1 O3 83.78(5) yes . . .
Cu2 Cu1 O3 83.78(5) yes . . 8_555
Cu2 Cu1 N1 180.000 yes . . .
O1 Cu1 O1 169.24(7) yes . . 8_555
O1 Cu1 O3 89.25(5) yes . . .
O1 Cu1 O3 89.59(5) yes . . 8_555
O1 Cu1 N1 95.38(5) yes . . .
O1 Cu1 O3 89.59(5) yes 8_555 . .
O1 Cu1 O3 89.25(5) yes 8_555 . 8_555
O1 Cu1 N1 95.38(5) yes 8_555 . .
O3 Cu1 O3 167.57(7) yes . . 8_555
O3 Cu1 N1 96.22(5) yes . . .
O3 Cu1 N1 96.22(5) yes 8_555 . .
Cu1 Cu2 O2 83.62(4) yes . . .
Cu1 Cu2 O2 83.62(4) yes . . 8_555
Cu1 Cu2 O4 84.60(5) yes . . .
Cu1 Cu2 O4 84.60(5) yes . . 8_555
Cu1 Cu2 N2 180.000 yes . . 1_556
O2 Cu2 O2 167.24(6) yes . . 8_555
O2 Cu2 O4 88.99(5) yes . . .
O2 Cu2 O4 89.81(5) yes . . 8_555
O2 Cu2 N2 96.38(4) yes . . 1_556
O2 Cu2 O4 89.81(5) yes 8_555 . .
O2 Cu2 O4 88.99(5) yes 8_555 . 8_555
O2 Cu2 N2 96.38(4) yes 8_555 . 1_556
O4 Cu2 O4 169.20(7) yes . . 8_555
O4 Cu2 N2 95.40(5) yes . . 1_556
O4 Cu2 N2 95.40(5) yes 8_555 . 1_556
Cu1 O1 C3 119.56(12) yes . . .
Cu2 O2 C3 122.14(12) yes . . .
Cu1 O3 C11 121.51(12) yes . . .
Cu2 O4 C11 119.92(12) yes . . .
Cu1 N1 C1 121.89(17) yes . . .
Cu1 N1 C1 121.89(17) yes . . 8_555
C1 N1 C1 116.2(4) yes . . 8_555
Cu2 N2 C2 121.54(17) yes 1_554 . .
Cu2 N2 C2 121.54(17) yes 1_554 . 8_555
C2 N2 C2 116.9(4) yes . . 8_555
N1 C1 C2 121.9(3) yes . . .
N2 C2 C1 121.5(3) yes . . .
O1 C3 O2 125.05(17) yes . . .
O1 C3 C4 118.69(18) yes . . .
O2 C3 C4 116.26(18) yes . . .
C3 C4 C5 119.34(18) yes . . .
C3 C4 C9 120.97(19) yes . . .
C5 C4 C9 119.67(18) yes . . .
C4 C5 C6 119.9(2) yes . . .
C5 C6 C7 119.7(2) yes . . .
C6 C7 C8 121.56(19) yes . . .
C7 C8 C9 117.8(2) yes . . .
C7 C8 C10 120.82(18) yes . . .
C9 C8 C10 121.4(2) yes . . .
C4 C9 C8 121.3(2) yes . . .
O3 C11 O4 125.27(15) yes . . .
O3 C11 C12 117.11(17) yes . . .
O4 C11 C12 117.62(18) yes . . .
C11 C12 C13 119.68(18) yes . . .
C11 C12 C17 120.41(18) yes . . .
C13 C12 C17 119.90(17) yes . . .
C12 C13 C14 119.7(2) yes . . .
C13 C14 C15 119.7(2) yes . . .
C14 C15 C16 121.53(19) yes . . .
C15 C16 C17 117.9(2) yes . . .
C15 C16 C18 120.44(19) yes . . .
C17 C16 C18 121.7(2) yes . . .
C12 C17 C16 121.24(19) yes . . .
N3 C20 C19 179.7(3) yes . . .
N1 C1 H1 119.039 no . . .
C2 C1 H1 119.040 no . . .
N2 C2 H2 119.256 no . . .
C1 C2 H2 119.243 no . . .
C4 C5 H5 120.040 no . . .
C6 C5 H5 120.038 no . . .
C5 C6 H6 120.129 no . . .
C7 C6 H6 120.126 no . . .
C6 C7 H7 119.230 no . . .
C8 C7 H7 119.213 no . . .
C4 C9 H9 119.356 no . . .
C8 C9 H9 119.361 no . . .
C8 C10 H10A 109.476 no . . .
C8 C10 H10B 109.466 no . . .
C8 C10 H10C 109.457 no . . .
H10A C10 H10B 109.486 no . . .
H10A C10 H10C 109.483 no . . .
H10B C10 H10C 109.460 no . . .
C12 C13 H13 120.141 no . . .
C14 C13 H13 120.136 no . . .
C13 C14 H14 120.161 no . . .
C15 C14 H14 120.141 no . . .
C14 C15 H15 119.235 no . . .
C16 C15 H15 119.237 no . . .
C12 C17 H17 119.375 no . . .
C16 C17 H17 119.382 no . . .
C16 C18 H18A 109.469 no . . .
C16 C18 H18B 109.463 no . . .
C16 C18 H18C 109.458 no . . .
H18A C18 H18B 109.474 no . . .
H18A C18 H18C 109.489 no . . .
H18B C18 H18C 109.475 no . . .
C20 C19 H19A 109.481 no . . .
C20 C19 H19B 109.483 no . . .
C20 C19 H19C 109.475 no . . .
H19A C19 H19B 109.454 no . . .
H19A C19 H19C 109.460 no . . .
H19B C19 H19C 109.474 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu2 Cu1 O1 C3 -19.58(8) no . . . .
O1 Cu1 Cu2 O2 15.95(4) no . . . .
O1 Cu1 Cu2 O2 -164.05(4) no . . . 8_555
O1 Cu1 Cu2 O4 105.54(4) no . . . .
O1 Cu1 Cu2 O4 -74.46(4) no . . . 8_555
Cu2 Cu1 O1 C3 -19.58(8) no . . 8_555 8_555
O1 Cu1 Cu2 O2 -164.05(4) no 8_555 . . .
O1 Cu1 Cu2 O2 15.95(4) no 8_555 . . 8_555
O1 Cu1 Cu2 O4 -74.46(4) no 8_555 . . .
O1 Cu1 Cu2 O4 105.54(4) no 8_555 . . 8_555
Cu2 Cu1 O3 C11 -16.66(9) no . . . .
O3 Cu1 Cu2 O2 -73.87(4) no . . . .
O3 Cu1 Cu2 O2 106.13(4) no . . . 8_555
O3 Cu1 Cu2 O4 15.71(4) no . . . .
O3 Cu1 Cu2 O4 -164.29(4) no . . . 8_555
Cu2 Cu1 O3 C11 -16.66(9) no . . 8_555 8_555
O3 Cu1 Cu2 O2 106.13(4) no 8_555 . . .
O3 Cu1 Cu2 O2 -73.87(4) no 8_555 . . 8_555
O3 Cu1 Cu2 O4 -164.29(4) no 8_555 . . .
O3 Cu1 Cu2 O4 15.71(4) no 8_555 . . 8_555
O1 Cu1 O3 C11 -101.33(10) no . . . .
O3 Cu1 O1 C3 64.25(10) no . . . .
O1 Cu1 O3 C11 67.98(10) no . . 8_555 8_555
O3 Cu1 O1 C3 -103.38(10) no 8_555 . . .
O1 Cu1 N1 C1 55.26(4) no . . . .
O1 Cu1 N1 C1 -124.74(4) no . . . 8_555
N1 Cu1 O1 C3 160.42(8) no . . . .
O1 Cu1 O3 C11 67.98(10) no 8_555 . . .
O3 Cu1 O1 C3 -103.38(10) no . . 8_555 8_555
O1 Cu1 O3 C11 -101.33(10) no 8_555 . 8_555 8_555
O3 Cu1 O1 C3 64.25(10) no 8_555 . 8_555 8_555
O1 Cu1 N1 C1 -124.74(4) no 8_555 . . .
O1 Cu1 N1 C1 55.26(4) no 8_555 . . 8_555
N1 Cu1 O1 C3 160.42(8) no . . 8_555 8_555
O3 Cu1 N1 C1 145.09(4) no . . . .
O3 Cu1 N1 C1 -34.91(4) no . . . 8_555
N1 Cu1 O3 C11 163.34(9) no . . . .
O3 Cu1 N1 C1 -34.91(4) no 8_555 . . .
O3 Cu1 N1 C1 145.09(4) no 8_555 . . 8_555
N1 Cu1 O3 C11 163.34(9) no . . 8_555 8_555
Cu1 Cu2 O2 C3 -18.10(9) no . . . .
Cu1 Cu2 O2 C3 -18.10(9) no . . 8_555 8_555
Cu1 Cu2 O4 C11 -20.20(9) no . . . .
Cu1 Cu2 O4 C11 -20.20(9) no . . 8_555 8_555
O2 Cu2 O4 C11 63.49(10) no . . . .
O4 Cu2 O2 C3 -102.78(10) no . . . .
O2 Cu2 O4 C11 -103.81(10) no . . 8_555 8_555
O4 Cu2 O2 C3 66.49(10) no 8_555 . . .
O2 Cu2 N2 C2 -71.68(4) no . . 1_556 1_556
O2 Cu2 N2 C2 108.32(4) no . . 1_556 8_556
N2 Cu2 O2 C3 161.90(9) no 1_556 . . .
O2 Cu2 O4 C11 -103.81(10) no 8_555 . . .
O4 Cu2 O2 C3 66.49(10) no . . 8_555 8_555
O2 Cu2 O4 C11 63.49(10) no 8_555 . 8_555 8_555
O4 Cu2 O2 C3 -102.78(10) no 8_555 . 8_555 8_555
O2 Cu2 N2 C2 108.32(4) no 8_555 . 1_556 1_556
O2 Cu2 N2 C2 -71.68(4) no 8_555 . 1_556 8_556
N2 Cu2 O2 C3 161.90(9) no 1_556 . 8_555 8_555
O4 Cu2 N2 C2 -161.27(4) no . . 1_556 1_556
O4 Cu2 N2 C2 18.73(4) no . . 1_556 8_556
N2 Cu2 O4 C11 159.80(9) no 1_556 . . .
O4 Cu2 N2 C2 18.73(4) no 8_555 . 1_556 1_556
O4 Cu2 N2 C2 -161.27(4) no 8_555 . 1_556 8_556
N2 Cu2 O4 C11 159.80(9) no 1_556 . 8_555 8_555
Cu1 O1 C3 O2 12.5(2) no . . . .
Cu1 O1 C3 C4 -167.88(8) no . . . .
Cu2 O2 C3 O1 8.7(3) no . . . .
Cu2 O2 C3 C4 -170.85(8) no . . . .
Cu1 O3 C11 O4 6.5(3) no . . . .
Cu1 O3 C11 C12 -173.61(8) no . . . .
Cu2 O4 C11 O3 14.4(3) no . . . .
Cu2 O4 C11 C12 -165.51(9) no . . . .
Cu1 N1 C1 C2 179.55(11) no . . . .
Cu1 N1 C1 C2 179.55(11) no . . 8_555 8_555
C1 N1 C1 C2 -0.5(3) no . . 8_555 8_555
C1 N1 C1 C2 -0.5(3) no 8_555 . . .
Cu2 N2 C2 C1 179.55(10) no 1_554 . . .
Cu2 N2 C2 C1 179.55(10) no 1_554 . 8_555 8_555
C2 N2 C2 C1 -0.5(3) no . . 8_555 8_555
C2 N2 C2 C1 -0.5(3) no 8_555 . . .
N1 C1 C2 N2 0.9(3) no . . . .
O1 C3 C4 C5 174.15(13) no . . . .
O1 C3 C4 C9 -7.2(3) no . . . .
O2 C3 C4 C5 -6.2(3) no . . . .
O2 C3 C4 C9 172.39(13) no . . . .
C3 C4 C5 C6 178.93(14) no . . . .
C3 C4 C9 C8 -178.10(14) no . . . .
C5 C4 C9 C8 0.5(3) no . . . .
C9 C4 C5 C6 0.3(3) no . . . .
C4 C5 C6 C7 -0.9(3) no . . . .
C5 C6 C7 C8 0.8(3) no . . . .
C6 C7 C8 C9 0.0(3) no . . . .
C6 C7 C8 C10 179.48(17) no . . . .
C7 C8 C9 C4 -0.7(3) no . . . .
C10 C8 C9 C4 179.89(17) no . . . .
O3 C11 C12 C13 -13.7(3) no . . . .
O3 C11 C12 C17 165.96(14) no . . . .
O4 C11 C12 C13 166.24(14) no . . . .
O4 C11 C12 C17 -14.1(3) no . . . .
C11 C12 C13 C14 -179.39(16) no . . . .
C11 C12 C17 C16 -178.85(15) no . . . .
C13 C12 C17 C16 0.8(3) no . . . .
C17 C12 C13 C14 1.0(3) no . . . .
C12 C13 C14 C15 -2.1(3) no . . . .
C13 C14 C15 C16 1.5(3) no . . . .
C14 C15 C16 C17 0.2(3) no . . . .
C14 C15 C16 C18 -177.84(18) no . . . .
C15 C16 C17 C12 -1.3(3) no . . . .
C18 C16 C17 C12 176.64(19) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C3 2.8317(19) no . 8_555
Cu1 C11 2.8404(18) no . 8_555
Cu2 C3 2.8461(19) no . 8_555
Cu2 C11 2.8180(18) no . 8_555
O1 O4 3.2497(19) no . 8_555
O1 C1 3.476(3) no . .
O1 C9 2.826(3) no . .
O1 C11 3.567(2) no . .
O1 C11 3.214(2) no . 8_555
O2 O3 3.1816(19) no . .
O2 C5 2.757(3) no . .
O2 C10 3.497(3) no . 16_555
O2 C11 3.114(2) no . .
O2 C11 3.575(2) no . 8_555
O2 C15 3.412(3) no . 2_555
O3 C1 3.326(3) no . 8_555
O3 C3 3.140(2) no . .
O3 C3 3.577(3) no . 8_555
O3 C13 2.777(3) no . .
O4 C2 3.218(3) no . 8_556
O4 C3 3.567(3) no . .
O4 C3 3.202(3) no . 8_555
O4 C10 3.498(3) no . 16_555
O4 C14 3.507(3) no . 3_555
O4 C17 2.801(3) no . .
N1 N2 2.790(6) no . .
N1 C2 2.381(4) no . 8_555
N2 C1 2.373(4) no . 8_555
C1 C2 2.665(3) no . 8_555
C1 C7 3.597(3) no . 9_554
C3 C11 3.522(3) no . .
C4 C7 2.770(3) no . .
C4 C15 3.469(3) no . 2_555
C5 C8 2.802(3) no . .
C5 C9 3.531(3) no . 16_555
C5 C15 3.306(3) no . 2_555
C6 C9 2.778(4) no . .
C12 C15 2.762(3) no . .
C13 C16 2.798(3) no . .
C14 C17 2.764(3) no . .
C14 C17 3.507(3) no . 11_454
N3 C1 3.387(3) no . 15_455
N3 C2 3.468(3) no . 15_455
N3 C19 3.547(4) no . 15_455
C1 N3 3.387(3) no . 7_554
C2 N3 3.468(3) no . 7_554
C7 C20 3.467(3) no . 15_455
C19 N3 3.547(4) no . 7_554
C20 C7 3.467(3) no . 7_554
Cu1 H1 3.1240 no . .
Cu1 H1 3.1240 no . 8_555
Cu2 H2 3.1242 no . 1_556
Cu2 H2 3.1242 no . 8_556
O1 H1 3.1856 no . .
O1 H6 2.8384 no . 16_554
O1 H9 2.5240 no . .
O1 H14 3.4499 no . 2_555
O2 H2 3.5039 no . 1_556
O2 H5 2.4486 no . .
O2 H10B 3.3510 no . 16_555
O2 H10C 2.8577 no . 16_555
O2 H14 3.4747 no . 2_555
O2 H15 2.5742 no . 2_555
O3 H1 2.8901 no . 8_555
O3 H6 3.3008 no . 16_554
O3 H13 2.4776 no . .
O4 H2 2.6860 no . 8_556
O4 H10B 2.7950 no . 16_555
O4 H10C 3.3346 no . 16_555
O4 H14 2.8903 no . 3_555
O4 H15 3.1760 no . 3_555
O4 H17 2.5016 no . .
N1 H1 1.9851 no . 8_555
N1 H2 3.2252 no . .
N1 H2 3.2252 no . 8_555
N1 H6 3.5460 no . 9_554
N1 H6 3.5460 no . 16_554
N1 H7 3.2370 no . 9_554
N1 H7 3.2370 no . 16_554
N2 H1 3.2166 no . .
N2 H1 3.2166 no . 8_555
N2 H2 1.9836 no . 8_555
N2 H7 3.4078 no . 9_554
N2 H7 3.4078 no . 16_554
N2 H10B 3.5551 no . 9_554
N2 H10B 3.5551 no . 16_554
N3 H19A 3.0633 no . .
N3 H19B 3.0635 no . .
N3 H19C 3.0611 no . .
C1 H1 3.1430 no . 8_555
C1 H7 2.7470 no . 9_554
C1 H18B 3.2805 no . 2_554
C2 H2 3.1440 no . 8_555
C2 H7 2.8408 no . 9_554
C2 H10B 3.2577 no . 9_554
C2 H15 3.1414 no . 2_554
C2 H18B 3.3802 no . 2_554
C3 H5 2.6615 no . .
C3 H6 3.3226 no . 16_554
C3 H9 2.6620 no . .
C3 H10C 3.4202 no . 16_555
C3 H14 3.1737 no . 2_555
C3 H15 2.9977 no . 2_555
C4 H6 3.2730 no . .
C4 H6 3.4297 no . 16_554
C4 H10C 3.5409 no . 16_555
C4 H14 3.3863 no . 2_555
C4 H15 3.0842 no . 2_555
C4 H18A 3.3109 no . 11_454
C5 H7 3.2456 no . .
C5 H9 3.2649 no . .
C5 H9 3.2716 no . 16_555
C5 H10C 3.0419 no . 16_555
C5 H15 2.8958 no . 2_555
C5 H18A 3.3597 no . 2_555
C5 H18A 3.2718 no . 11_454
C6 H9 3.2827 no . 16_555
C6 H18A 3.5001 no . 2_555
C6 H18A 3.5730 no . 11_454
C7 H5 3.2502 no . .
C7 H9 3.2582 no . .
C7 H10A 3.1005 no . .
C7 H10B 2.5701 no . .
C7 H10C 3.1937 no . .
C8 H5 2.9345 no . 16_554
C8 H6 3.2850 no . .
C9 H5 3.2659 no . .
C9 H5 2.8675 no . 16_554
C9 H6 3.2023 no . 16_554
C9 H7 3.2564 no . .
C9 H10A 2.8354 no . .
C9 H10B 3.3155 no . .
C9 H10C 2.7243 no . .
C10 H5 3.0870 no . 16_554
C10 H7 2.6776 no . .
C10 H9 2.6845 no . .
C10 H17 3.5500 no . 16_554
C10 H18C 3.0465 no . 2_554
C11 H10B 3.2657 no . 16_555
C11 H10C 3.3774 no . 16_555
C11 H13 2.6457 no . .
C11 H14 3.0738 no . 3_555
C11 H17 2.6521 no . .
C12 H10A 3.5581 no . 16_555
C12 H10B 3.2802 no . 16_555
C12 H10C 3.4664 no . 16_555
C12 H14 3.2581 no . .
C12 H14 3.2699 no . 3_555
C13 H15 3.2519 no . .
C13 H17 3.2511 no . .
C13 H17 3.5517 no . 11_454
C14 H17 2.9688 no . 11_454
C15 H2 3.0645 no . 6_545
C15 H5 3.2232 no . 6_544
C15 H13 3.2558 no . .
C15 H17 3.2441 no . .
C15 H17 3.5130 no . 11_454
C15 H18A 2.7533 no . .
C15 H18B 2.7581 no . .
C15 H18C 3.3042 no . .
C16 H14 3.2730 no . .
C17 H10A 3.3734 no . 16_555
C17 H10B 3.0895 no . 16_555
C17 H13 3.2563 no . .
C17 H14 3.0766 no . 3_555
C17 H15 3.2433 no . .
C17 H18A 3.1365 no . .
C17 H18B 3.1539 no . .
C17 H18C 2.5708 no . .
C18 H9 3.3701 no . 6_545
C18 H10A 3.5936 no . 6_545
C18 H10C 3.2035 no . 6_545
C18 H15 2.6565 no . .
C18 H17 2.6840 no . .
H1 H2 2.3071 no . .
H1 H7 2.9334 no . 9_554
H1 H18B 3.0011 no . 2_554
H2 H7 3.0675 no . 9_554
H2 H10B 2.9470 no . 9_554
H2 H15 2.5579 no . 2_554
H2 H17 3.1438 no . 8_554
H2 H18B 3.1938 no . 2_554
H5 H6 2.3362 no . .
H5 H9 2.8157 no . 16_555
H5 H10B 3.5613 no . 16_555
H5 H10C 2.4438 no . 16_555
H5 H15 2.6229 no . 2_555
H5 H18A 2.9102 no . 2_555
H5 H18A 3.5585 no . 11_454
H6 H7 2.3224 no . .
H6 H9 2.8302 no . 16_555
H6 H13 3.3512 no . 16_555
H6 H18A 3.1872 no . 2_555
H7 H10A 3.2584 no . .
H7 H10B 2.3602 no . .
H7 H10C 3.4101 no . .
H7 H13 3.4709 no . 16_555
H9 H10A 2.8290 no . .
H9 H10C 2.6368 no . .
H9 H18B 2.9757 no . 2_554
H9 H18C 3.0029 no . 2_554
H10A H17 3.4869 no . 16_554
H10A H18C 2.6764 no . 2_554
H10B H17 2.8282 no . 16_554
H10C H18A 3.0413 no . 2_554
H10C H18B 3.5723 no . 2_554
H10C H18C 2.5760 no . 2_554
H13 H14 2.3461 no . .
H14 H15 2.3220 no . .
H14 H17 2.7093 no . 11_454
H15 H18A 2.7030 no . .
H15 H18B 2.6929 no . .
H15 H18C 3.5883 no . .
H17 H18A 3.3420 no . .
H17 H18B 3.3466 no . .
H17 H18C 2.3656 no . .
O1 H19A 2.7527 no . .
O3 H19A 3.2014 no . 8_555
O3 H19B 3.5845 no . 8_555
N3 H1 2.8230 no . 15_455
N3 H2 2.9766 no . 15_455
N3 H7 2.9377 no . 7_554
N3 H10A 2.7613 no . .
N3 H10B 3.2580 no . 7_554
N3 H13 3.2532 no . 2_555
N3 H17 3.2750 no . 2_554
N3 H18C 3.0796 no . 2_554
N3 H19C 2.6600 no . 15_455
C1 H19A 3.4732 no . .
C3 H19A 3.4539 no . .
C7 H19B 3.4225 no . 15_455
C8 H19C 3.2805 no . 15_455
C9 H19A 3.3746 no . .
C10 H19C 3.0444 no . 15_455
C11 H19A 3.4249 no . 8_555
C11 H19B 3.3710 no . 8_555
C12 H19B 3.0092 no . 8_555
C13 H19B 3.4129 no . 6_544
C13 H19B 3.2606 no . 8_555
C14 H19B 3.2356 no . 6_544
C17 H19B 3.3478 no . 8_555
C19 H1 3.1553 no . .
C19 H7 3.5540 no . 7_554
C19 H9 3.4377 no . .
C19 H10A 3.2094 no . 7_554
C19 H13 3.4306 no . 2_555
C19 H14 2.9888 no . 2_555
C19 H18B 3.4456 no . 2_554
C20 H7 2.9548 no . 7_554
C20 H9 3.3003 no . .
C20 H10A 3.3920 no . .
C20 H10A 3.4119 no . 7_554
C20 H10B 3.1882 no . 7_554
C20 H13 3.0715 no . 2_555
C20 H14 3.3543 no . 2_555
C20 H17 3.5924 no . 2_554
C20 H18B 3.5090 no . 2_554
C20 H18C 3.1236 no . 2_554
C20 H19C 3.5434 no . 15_455
H1 N3 2.8230 no . 7_554
H1 C19 3.1553 no . .
H1 H19A 2.6117 no . .
H1 H19C 2.8305 no . .
H2 N3 2.9766 no . 7_554
H7 N3 2.9377 no . 15_455
H7 C19 3.5540 no . 15_455
H7 C20 2.9548 no . 15_455
H7 H19B 3.4196 no . 15_455
H7 H19C 3.5906 no . 15_455
H9 C19 3.4377 no . .
H9 C20 3.3003 no . .
H9 H19A 2.7228 no . .
H10A N3 2.7613 no . .
H10A C19 3.2094 no . 15_455
H10A C20 3.3920 no . .
H10A C20 3.4119 no . 15_455
H10A H19C 2.3918 no . 15_455
H10B N3 3.2580 no . 15_455
H10B C20 3.1882 no . 15_455
H10B H19C 3.1714 no . 15_455
H13 N3 3.2532 no . 6_544
H13 C19 3.4306 no . 6_544
H13 C20 3.0715 no . 6_544
H13 H19B 2.8847 no . 6_544
H13 H19B 3.5513 no . 8_555
H14 C19 2.9888 no . 6_544
H14 C20 3.3543 no . 6_544
H14 H19A 2.8129 no . 6_544
H14 H19B 2.5182 no . 6_544
H17 N3 3.2750 no . 6_545
H17 C20 3.5924 no . 6_545
H18B C19 3.4456 no . 6_545
H18B C20 3.5090 no . 6_545
H18B H19A 3.0823 no . 6_545
H18B H19C 3.2680 no . 6_545
H18C N3 3.0796 no . 6_545
H18C C20 3.1236 no . 6_545
H18C H19A 3.5933 no . 6_545
H19A O1 2.7527 no . .
H19A O3 3.2014 no . 8_555
H19A C1 3.4732 no . .
H19A C3 3.4539 no . .
H19A C9 3.3746 no . .
H19A C11 3.4249 no . 8_555
H19A H1 2.6117 no . .
H19A H9 2.7228 no . .
H19A H14 2.8129 no . 2_555
H19A H18B 3.0823 no . 2_554
H19A H18C 3.5933 no . 2_554
H19B O3 3.5845 no . 8_555
H19B C7 3.4225 no . 7_554
H19B C11 3.3710 no . 8_555
H19B C12 3.0092 no . 8_555
H19B C13 3.4129 no . 2_555
H19B C13 3.2606 no . 8_555
H19B C14 3.2356 no . 2_555
H19B C17 3.3478 no . 8_555
H19B H7 3.4196 no . 7_554
H19B H13 2.8847 no . 2_555
H19B H13 3.5513 no . 8_555
H19B H14 2.5182 no . 2_555
H19C N3 2.6600 no . 7_554
H19C C8 3.2805 no . 7_554
H19C C10 3.0444 no . 7_554
H19C C20 3.5434 no . 7_554
H19C H1 2.8305 no . .
H19C H7 3.5906 no . 7_554
H19C H10A 2.3918 no . 7_554
H19C H10B 3.1714 no . 7_554
H19C H18B 3.2680 no . 2_554

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 973259'
#######################################################################
#
#                 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_MeFBA-Cu-Pz

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H26 Cl4 Cu2 N4 O8'
_chemical_formula_moiety         'C36 H26 Cl4 Cu2 N4 O8'
_chemical_formula_weight         911.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.73300(19)
_cell_length_b                   19.3651(6)
_cell_length_c                   10.39958(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.8956(11)
_cell_angle_gamma                90.0000
_cell_volume                     1865.29(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1705
_cell_measurement_theta_min      6.39
_cell_measurement_theta_max      68.01
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920.00
_exptl_absorpt_coefficient_mu    4.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.956

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20692
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3408
_reflns_number_gt                2569
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2492
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3408
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.920
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.63447(6) 0.50290(3) 0.49944(6) 0.0385(4) Uani 1.0 4 d . . .
Cl1 Cl 0.66246(17) 0.87182(9) 0.3941(2) 0.0818(6) Uani 1.0 4 d . . .
Cl2 Cl 0.99539(14) 0.56431(8) 1.19457(12) 0.0621(5) Uani 1.0 4 d . . .
O1 O 0.5901(4) 0.59973(18) 0.4437(4) 0.0473(9) Uani 1.0 4 d . . .
O2 O 0.6410(4) 0.4063(2) 0.5581(4) 0.0510(9) Uani 1.0 4 d . . .
O3 O 0.6778(3) 0.52966(19) 0.6890(3) 0.0458(9) Uani 1.0 4 d . . .
O4 O 0.5532(4) 0.4723(3) 0.3120(3) 0.0503(9) Uani 1.0 4 d . . .
N1 N 0.8563(4) 0.5033(2) 0.4928(4) 0.0413(12) Uani 1.0 4 d . . .
N2 N 0.4621(6) 0.7776(3) 0.9325(6) 0.0743(15) Uani 1.0 4 d . . .
C1 C 0.4665(5) 0.6250(3) 0.4243(5) 0.0433(12) Uani 1.0 4 d . . .
C2 C 0.4395(5) 0.6971(3) 0.3753(5) 0.0421(11) Uani 1.0 4 d . . .
C3 C 0.5528(6) 0.7436(3) 0.3990(5) 0.0496(13) Uani 1.0 4 d . . .
C4 C 0.5253(6) 0.8115(3) 0.3589(6) 0.0534(13) Uani 1.0 4 d . . .
C5 C 0.3854(6) 0.8345(3) 0.2913(6) 0.0556(14) Uani 1.0 4 d . . .
C6 C 0.2736(6) 0.7862(4) 0.2658(6) 0.0594(15) Uani 1.0 4 d . . .
C7 C 0.2992(6) 0.7190(3) 0.3084(5) 0.0526(13) Uani 1.0 4 d . . .
C8 C 0.5810(5) 0.5367(3) 0.7454(5) 0.0426(12) Uani 1.0 4 d . . .
C9 C 0.6275(5) 0.5565(3) 0.8908(5) 0.0428(12) Uani 1.0 4 d . . .
C10 C 0.5278(6) 0.5818(3) 0.9501(5) 0.0491(13) Uani 1.0 4 d . . .
C11 C 0.5718(6) 0.6013(4) 1.0845(5) 0.0551(14) Uani 1.0 4 d . . .
C12 C 0.7144(6) 0.5954(3) 1.1625(5) 0.0495(13) Uani 1.0 4 d . . .
C13 C 0.8124(5) 0.5711(3) 1.1011(5) 0.0469(13) Uani 1.0 4 d . . .
C14 C 0.7724(6) 0.5504(3) 0.9672(5) 0.0479(13) Uani 1.0 4 d . . .
C15 C 0.9172(5) 0.4442(3) 0.4710(5) 0.0423(12) Uani 1.0 4 d . . .
C16 C 0.9393(5) 0.5585(3) 0.5220(5) 0.0409(11) Uani 1.0 4 d . . .
C17 C 0.3474(7) 0.7311(4) 0.6898(7) 0.0766(19) Uani 1.0 4 d . . .
C18 C 0.4121(7) 0.7569(4) 0.8286(7) 0.0646(16) Uani 1.0 4 d . . .
H1 H 0.6489 0.7288 0.4426 0.0596 Uiso 1.0 4 calc R . .
H2 H 0.3671 0.8813 0.2639 0.0667 Uiso 1.0 4 calc R . .
H3 H 0.1780 0.8001 0.2179 0.0713 Uiso 1.0 4 calc R . .
H4 H 0.2211 0.6874 0.2924 0.0631 Uiso 1.0 4 calc R . .
H5 H 0.4291 0.5857 0.8981 0.0589 Uiso 1.0 4 calc R . .
H6 H 0.5028 0.6190 1.1238 0.0661 Uiso 1.0 4 calc R . .
H7 H 0.7443 0.6077 1.2554 0.0594 Uiso 1.0 4 calc R . .
H8 H 0.8417 0.5327 0.9285 0.0575 Uiso 1.0 4 calc R . .
H9 H 0.8992 0.6011 0.5384 0.0491 Uiso 1.0 4 calc R . .
H10 H 0.8604 0.4034 0.4502 0.0507 Uiso 1.0 4 calc R . .
H11B H 0.2431 0.7395 0.6610 0.0919 Uiso 1.0 4 calc R . .
H11C H 0.3656 0.6814 0.6873 0.0919 Uiso 1.0 4 calc R . .
H11A H 0.3907 0.7552 0.6289 0.0919 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6236(9) yes . 3_666
Cu1 O1 1.971(4) yes . .
Cu1 O2 1.962(4) yes . .
Cu1 O3 1.955(4) yes . .
Cu1 O4 1.957(4) yes . .
Cu1 N1 2.181(5) yes . .
Cl1 C4 1.727(6) yes . .
Cl2 C13 1.752(5) yes . .
O1 C1 1.256(6) yes . .
O2 C1 1.271(7) yes . 3_666
O3 C8 1.261(7) yes . .
O4 C8 1.271(6) yes . 3_666
N1 C15 1.340(7) yes . .
N1 C16 1.318(6) yes . .
N2 C18 1.113(9) yes . .
C1 C2 1.481(8) yes . .
C2 C3 1.386(8) yes . .
C2 C7 1.395(7) yes . .
C3 C4 1.380(8) yes . .
C4 C5 1.400(8) yes . .
C5 C6 1.398(9) yes . .
C6 C7 1.372(9) yes . .
C8 C9 1.488(6) yes . .
C9 C10 1.389(8) yes . .
C9 C14 1.395(7) yes . .
C10 C11 1.383(7) yes . .
C11 C12 1.380(7) yes . .
C12 C13 1.385(8) yes . .
C13 C14 1.384(7) yes . .
C15 C16 1.376(7) yes . 3_766
C17 C18 1.474(10) yes . .
C3 H1 0.950 no . .
C5 H2 0.950 no . .
C6 H3 0.950 no . .
C7 H4 0.950 no . .
C10 H5 0.950 no . .
C11 H6 0.950 no . .
C12 H7 0.950 no . .
C14 H8 0.950 no . .
C15 H10 0.950 no . .
C16 H9 0.950 no . .
C17 H11B 0.980 no . .
C17 H11C 0.980 no . .
C17 H11A 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 Cu1 O1 85.02(11) yes 3_666 . .
Cu1 Cu1 O2 83.95(11) yes 3_666 . .
Cu1 Cu1 O3 85.01(10) yes 3_666 . .
Cu1 Cu1 O4 83.86(11) yes 3_666 . .
Cu1 Cu1 N1 177.31(11) yes 3_666 . .
O1 Cu1 O2 168.93(15) yes . . .
O1 Cu1 O3 90.24(15) yes . . .
O1 Cu1 O4 90.59(16) yes . . .
O1 Cu1 N1 96.73(15) yes . . .
O2 Cu1 O3 87.86(16) yes . . .
O2 Cu1 O4 89.17(16) yes . . .
O2 Cu1 N1 94.33(15) yes . . .
O3 Cu1 O4 168.73(15) yes . . .
O3 Cu1 N1 97.01(14) yes . . .
O4 Cu1 N1 94.05(15) yes . . .
Cu1 O1 C1 122.1(4) yes . . .
Cu1 O2 C1 123.4(4) yes . . 3_666
Cu1 O3 C8 122.5(3) yes . . .
Cu1 O4 C8 123.5(4) yes . . 3_666
Cu1 N1 C15 119.8(4) yes . . .
Cu1 N1 C16 122.6(4) yes . . .
C15 N1 C16 117.4(5) yes . . .
O1 C1 O2 125.5(5) yes . . 3_666
O1 C1 C2 118.9(5) yes . . .
O2 C1 C2 115.6(5) yes 3_666 . .
C1 C2 C3 120.3(4) yes . . .
C1 C2 C7 120.1(5) yes . . .
C3 C2 C7 119.6(5) yes . . .
C2 C3 C4 119.7(5) yes . . .
Cl1 C4 C3 121.0(4) yes . . .
Cl1 C4 C5 117.4(5) yes . . .
C3 C4 C5 121.6(6) yes . . .
C4 C5 C6 117.5(6) yes . . .
C5 C6 C7 121.4(5) yes . . .
C2 C7 C6 120.2(5) yes . . .
O3 C8 O4 125.0(4) yes . . 3_666
O3 C8 C9 117.6(4) yes . . .
O4 C8 C9 117.4(5) yes 3_666 . .
C8 C9 C10 120.4(4) yes . . .
C8 C9 C14 119.7(5) yes . . .
C10 C9 C14 119.9(5) yes . . .
C9 C10 C11 120.2(5) yes . . .
C10 C11 C12 121.0(6) yes . . .
C11 C12 C13 117.9(5) yes . . .
Cl2 C13 C12 119.8(4) yes . . .
Cl2 C13 C14 117.4(5) yes . . .
C12 C13 C14 122.8(5) yes . . .
C9 C14 C13 118.1(5) yes . . .
N1 C15 C16 121.2(5) yes . . 3_766
N1 C16 C15 121.4(5) yes . . 3_766
N2 C18 C17 178.5(8) yes . . .
C2 C3 H1 120.140 no . . .
C4 C3 H1 120.139 no . . .
C4 C5 H2 121.235 no . . .
C6 C5 H2 121.244 no . . .
C5 C6 H3 119.321 no . . .
C7 C6 H3 119.326 no . . .
C2 C7 H4 119.919 no . . .
C6 C7 H4 119.910 no . . .
C9 C10 H5 119.877 no . . .
C11 C10 H5 119.882 no . . .
C10 C11 H6 119.514 no . . .
C12 C11 H6 119.509 no . . .
C11 C12 H7 121.054 no . . .
C13 C12 H7 121.039 no . . .
C9 C14 H8 120.942 no . . .
C13 C14 H8 120.940 no . . .
N1 C15 H10 119.406 no . . .
C16 C15 H10 119.395 no 3_766 . .
N1 C16 H9 119.272 no . . .
C15 C16 H9 119.280 no 3_766 . .
C18 C17 H11B 109.470 no . . .
C18 C17 H11C 109.475 no . . .
C18 C17 H11A 109.470 no . . .
H11B C17 H11C 109.469 no . . .
H11B C17 H11A 109.472 no . . .
H11C C17 H11A 109.471 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 Cu1 O1 C1 -2.0(3) no 3_666 . . .
O1 Cu1 Cu1 O1 -180(123139) no . . 3_666 3_666
O1 Cu1 Cu1 O2 0.94(10) no . . 3_666 3_666
O1 Cu1 Cu1 O3 89.32(10) no . . 3_666 3_666
O1 Cu1 Cu1 O4 -88.87(10) no . . 3_666 3_666
Cu1 Cu1 O2 C1 0.2(3) no 3_666 . . 3_666
O2 Cu1 Cu1 O1 -0.94(11) no . . 3_666 3_666
O2 Cu1 Cu1 O2 180(123139) no . . 3_666 3_666
O2 Cu1 Cu1 O3 -91.63(11) no . . 3_666 3_666
O2 Cu1 Cu1 O4 90.19(11) no . . 3_666 3_666
Cu1 Cu1 O3 C8 -1.5(3) no 3_666 . . .
O3 Cu1 Cu1 O1 -89.32(11) no . . 3_666 3_666
O3 Cu1 Cu1 O2 91.63(11) no . . 3_666 3_666
O3 Cu1 Cu1 O3 180(158646) no . . 3_666 3_666
O3 Cu1 Cu1 O4 1.81(11) no . . 3_666 3_666
Cu1 Cu1 O4 C8 2.8(3) no 3_666 . . 3_666
O4 Cu1 Cu1 O1 88.87(13) no . . 3_666 3_666
O4 Cu1 Cu1 O2 -90.19(13) no . . 3_666 3_666
O4 Cu1 Cu1 O3 -1.81(13) no . . 3_666 3_666
O4 Cu1 Cu1 O4 180(85571) no . . 3_666 3_666
O1 Cu1 O3 C8 83.4(3) no . . . .
O3 Cu1 O1 C1 -87.0(3) no . . . .
O1 Cu1 O4 C8 -82.1(4) no . . . 3_666
O4 Cu1 O1 C1 81.8(3) no . . . .
O1 Cu1 N1 C15 -153.7(3) no . . . .
O1 Cu1 N1 C16 32.8(3) no . . . .
N1 Cu1 O1 C1 175.9(3) no . . . .
O2 Cu1 O3 C8 -85.6(3) no . . . .
O3 Cu1 O2 C1 85.4(3) no . . . 3_666
O2 Cu1 O4 C8 86.8(4) no . . . 3_666
O4 Cu1 O2 C1 -83.7(3) no . . . 3_666
O2 Cu1 N1 C15 26.9(3) no . . . .
O2 Cu1 N1 C16 -146.7(3) no . . . .
N1 Cu1 O2 C1 -177.7(3) no . . . 3_666
O3 Cu1 N1 C15 115.2(3) no . . . .
O3 Cu1 N1 C16 -58.3(3) no . . . .
N1 Cu1 O3 C8 -179.7(3) no . . . .
O4 Cu1 N1 C15 -62.6(3) no . . . .
O4 Cu1 N1 C16 123.8(3) no . . . .
N1 Cu1 O4 C8 -178.9(4) no . . . 3_666
Cu1 O1 C1 O2 2.6(6) no . . . 3_666
Cu1 O1 C1 C2 -176.7(3) no . . . .
Cu1 O2 C1 O1 1.3(7) no . . 3_666 3_666
Cu1 O2 C1 C2 -178.0(3) no . . 3_666 3_666
Cu1 O3 C8 O4 -0.1(7) no . . . 3_666
Cu1 O3 C8 C9 179.3(3) no . . . .
Cu1 O4 C8 O3 -2.6(7) no . . 3_666 3_666
Cu1 O4 C8 C9 176.8(3) no . . 3_666 3_666
Cu1 N1 C15 C16 -174.2(3) no . . . 3_766
Cu1 N1 C16 C15 174.0(3) no . . . 3_766
C15 N1 C16 C15 0.3(7) no . . . 3_766
C16 N1 C15 C16 -0.3(7) no . . . 3_766
O1 C1 C2 C3 -24.5(7) no . . . .
O1 C1 C2 C7 157.3(4) no . . . .
O2 C1 C2 C3 156.2(4) no 3_666 . . .
O2 C1 C2 C7 -22.0(6) no 3_666 . . .
C1 C2 C3 C4 -176.7(4) no . . . .
C1 C2 C7 C6 178.5(5) no . . . .
C3 C2 C7 C6 0.3(8) no . . . .
C7 C2 C3 C4 1.5(8) no . . . .
C2 C3 C4 Cl1 176.8(5) no . . . .
C2 C3 C4 C5 -1.7(9) no . . . .
Cl1 C4 C5 C6 -178.4(4) no . . . .
C3 C4 C5 C6 0.1(9) no . . . .
C4 C5 C6 C7 1.7(9) no . . . .
C5 C6 C7 C2 -1.9(9) no . . . .
O3 C8 C9 C10 163.8(4) no . . . .
O3 C8 C9 C14 -15.3(7) no . . . .
O4 C8 C9 C10 -16.8(7) no 3_666 . . .
O4 C8 C9 C14 164.1(5) no 3_666 . . .
C8 C9 C10 C11 -178.8(5) no . . . .
C8 C9 C14 C13 178.2(5) no . . . .
C10 C9 C14 C13 -0.8(8) no . . . .
C14 C9 C10 C11 0.3(8) no . . . .
C9 C10 C11 C12 -0.6(9) no . . . .
C10 C11 C12 C13 1.6(9) no . . . .
C11 C12 C13 Cl2 178.7(5) no . . . .
C11 C12 C13 C14 -2.3(8) no . . . .
Cl2 C13 C14 C9 -179.0(4) no . . . .
C12 C13 C14 C9 1.9(8) no . . . .
N1 C15 C16 N1 0.3(7) no . . 3_766 3_766

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O3 3.573(5) no . 3_666
O1 O4 3.539(6) no . 3_666
O1 C3 2.829(7) no . .
O1 C7 3.590(6) no . .
O1 C8 3.393(6) no . .
O1 C8 3.408(6) no . 3_666
O1 C16 3.340(6) no . .
O2 O3 3.586(4) no . 3_666
O2 O4 3.534(6) no . 3_666
O2 C3 3.564(7) no . 3_666
O2 C7 2.768(7) no . 3_666
O2 C8 3.348(7) no . .
O2 C8 3.414(5) no . 3_666
O2 C15 3.176(7) no . .
O3 C1 3.426(6) no . .
O3 C1 3.364(7) no . 3_666
O3 C10 3.600(7) no . .
O3 C14 2.783(6) no . .
O3 C16 3.539(7) no . .
O4 C1 3.381(7) no . .
O4 C1 3.381(7) no . 3_666
O4 C10 2.798(6) no . 3_666
O4 C15 3.462(6) no . .
N1 N1 2.759(6) no . 3_766
C1 C8 3.555(7) no . 3_666
C2 C5 2.800(8) no . .
C3 C6 2.769(7) no . .
C4 C7 2.759(8) no . .
C9 C12 2.793(7) no . .
C10 C13 2.740(7) no . .
C11 C14 2.781(9) no . .
C15 C15 2.652(7) no . 3_766
C16 C16 2.659(7) no . 3_766
Cl1 C10 3.538(6) no . 4_564
Cl2 O3 3.540(4) no . 3_767
Cl2 N1 3.388(4) no . 3_767
Cl2 C15 3.321(5) no . 3_767
O1 C12 3.492(7) no . 1_554
O3 Cl2 3.540(4) no . 3_767
O3 C5 3.288(7) no . 4_565
O4 C11 3.483(7) no . 1_554
O4 C12 3.473(7) no . 1_554
N1 Cl2 3.388(4) no . 3_767
N2 C15 3.474(8) no . 2_656
N2 C16 3.334(8) no . 4_465
C5 O3 3.288(7) no . 4_464
C5 C14 3.279(9) no . 4_464
C10 Cl1 3.538(6) no . 4_465
C10 C10 3.429(9) no . 3_667
C11 O4 3.483(7) no . 1_556
C12 O1 3.492(7) no . 1_556
C12 O4 3.473(7) no . 1_556
C12 C17 3.580(9) no . 4_565
C12 C18 3.580(8) no . 4_565
C14 C5 3.279(9) no . 4_565
C15 Cl2 3.321(5) no . 3_767
C15 N2 3.474(8) no . 2_646
C16 N2 3.334(8) no . 4_564
C17 C12 3.580(9) no . 4_464
C18 C12 3.580(8) no . 4_464
Cu1 H9 3.1273 no . .
Cu1 H10 3.0823 no . .
Cl1 H1 2.8252 no . .
Cl1 H2 2.7815 no . .
Cl2 H7 2.8341 no . .
Cl2 H8 2.7796 no . .
O1 H1 2.5653 no . .
O1 H9 2.8645 no . .
O2 H4 2.4967 no . 3_666
O2 H10 2.7013 no . .
O3 H8 2.5122 no . .
O3 H9 3.3299 no . .
O4 H5 2.5094 no . 3_666
O4 H10 3.1846 no . .
N1 H9 3.2140 no . 3_766
N1 H10 3.1962 no . 3_766
N2 H11B 3.0591 no . .
N2 H11C 3.0625 no . .
N2 H11A 3.0480 no . .
C1 H1 2.6495 no . .
C1 H4 2.6521 no . .
C2 H3 3.2526 no . .
C3 H2 3.2849 no . .
C3 H4 3.2611 no . .
C4 H3 3.2528 no . .
C5 H1 3.2808 no . .
C5 H4 3.2686 no . .
C7 H1 3.2637 no . .
C7 H2 3.2733 no . .
C8 H5 2.6554 no . .
C8 H8 2.6646 no . .
C9 H6 3.2579 no . .
C10 H7 3.2653 no . .
C10 H8 3.2731 no . .
C12 H5 3.2580 no . .
C12 H8 3.2851 no . .
C13 H6 3.2301 no . .
C14 H5 3.2677 no . .
C14 H7 3.2857 no . .
C15 H9 3.1354 no . .
C16 H10 3.1328 no . .
H1 H9 3.3989 no . .
H2 H3 2.3557 no . .
H3 H4 2.3107 no . .
H4 H10 3.4922 no . 3_666
H5 H6 2.3241 no . .
H6 H7 2.3382 no . .
H9 H10 2.3074 no . 3_766
Cl1 H5 2.7100 no . 4_564
Cl1 H6 3.4422 no . 4_564
Cl1 H10 3.5711 no . 2_655
Cl1 H11B 3.5083 no . 4_564
Cl1 H11C 3.4940 no . 4_564
Cl2 H4 3.1891 no . 1_656
Cl2 H8 2.9873 no . 3_767
Cl2 H10 3.5808 no . 3_767
O1 H3 3.3357 no . 4_565
O1 H6 3.1929 no . 1_554
O1 H7 2.8134 no . 1_554
O2 H11C 3.0505 no . 3_666
O3 H2 2.4688 no . 4_565
O3 H3 3.3102 no . 4_565
O4 H6 3.3992 no . 1_554
O4 H7 3.3697 no . 1_554
O4 H11C 3.0788 no . 3_666
N1 H2 3.5730 no . 4_565
N1 H7 3.1176 no . 1_554
N2 H1 3.0848 no . 4_465
N2 H4 3.3454 no . 4_565
N2 H7 3.2279 no . 4_464
N2 H9 2.7426 no . 4_465
N2 H10 3.0191 no . 2_656
N2 H11B 3.0403 no . 4_565
C1 H3 3.4351 no . 4_565
C1 H6 3.2535 no . 1_554
C1 H11C 3.3604 no . .
C1 H11A 3.5203 no . .
C2 H6 3.2408 no . 1_554
C2 H11C 3.5457 no . .
C2 H11A 3.0357 no . .
C3 H3 3.2739 no . 4_565
C3 H11B 3.5326 no . 4_564
C3 H11A 3.2520 no . .
C4 H11B 3.5189 no . 4_564
C5 H8 3.0338 no . 4_464
C5 H9 2.9510 no . 4_464
C6 H1 3.2169 no . 4_464
C7 H11A 3.2503 no . .
C8 H2 3.1598 no . 4_565
C8 H3 3.3350 no . 4_565
C8 H6 3.5060 no . 3_667
C8 H11C 3.4398 no . .
C9 H2 3.2442 no . 4_565
C9 H3 3.4246 no . 4_565
C10 H5 3.5764 no . 3_667
C10 H11C 3.3210 no . .
C11 H11B 3.4787 no . 4_565
C12 H11B 3.2089 no . 4_565
C12 H11A 3.4355 no . 4_565
C13 H11A 3.4417 no . 4_565
C14 H2 2.8752 no . 4_565
C16 H2 3.0441 no . 4_565
C16 H7 2.9933 no . 1_554
C17 H3 3.1974 no . 4_565
C17 H5 3.4909 no . .
C17 H7 3.4114 no . 4_464
C17 H10 3.3449 no . 3_666
C18 H1 3.1469 no . 4_465
C18 H3 3.3283 no . 4_565
C18 H4 3.3239 no . 4_565
C18 H5 3.3861 no . .
C18 H7 3.0580 no . 4_464
C18 H9 3.5354 no . 4_465
H1 N2 3.0848 no . 4_564
H1 C6 3.2169 no . 4_565
H1 C18 3.1469 no . 4_564
H1 H3 2.8452 no . 4_565
H1 H7 3.3551 no . 1_554
H1 H11B 3.3822 no . 4_564
H2 O3 2.4688 no . 4_464
H2 N1 3.5730 no . 4_464
H2 C8 3.1598 no . 4_464
H2 C9 3.2442 no . 4_464
H2 C14 2.8752 no . 4_464
H2 C16 3.0441 no . 4_464
H2 H8 2.4554 no . 4_464
H2 H9 2.4821 no . 4_464
H3 O1 3.3357 no . 4_464
H3 O3 3.3102 no . 4_464
H3 C1 3.4351 no . 4_464
H3 C3 3.2739 no . 4_464
H3 C8 3.3350 no . 4_464
H3 C9 3.4246 no . 4_464
H3 C17 3.1974 no . 4_464
H3 C18 3.3283 no . 4_464
H3 H1 2.8452 no . 4_464
H3 H11C 2.9798 no . 4_464
H3 H11A 2.8694 no . 4_464
H4 Cl2 3.1891 no . 1_454
H4 N2 3.3454 no . 4_464
H4 C18 3.3239 no . 4_464
H4 H11A 3.3332 no . 4_464
H5 Cl1 2.7100 no . 4_465
H5 C10 3.5764 no . 3_667
H5 C17 3.4909 no . .
H5 C18 3.3861 no . .
H5 H11C 2.7903 no . .
H6 Cl1 3.4422 no . 4_465
H6 O1 3.1929 no . 1_556
H6 O4 3.3992 no . 1_556
H6 C1 3.2535 no . 1_556
H6 C2 3.2408 no . 1_556
H6 C8 3.5060 no . 3_667
H6 H11B 3.5455 no . 4_565
H7 O1 2.8134 no . 1_556
H7 O4 3.3697 no . 1_556
H7 N1 3.1176 no . 1_556
H7 N2 3.2279 no . 4_565
H7 C16 2.9933 no . 1_556
H7 C17 3.4114 no . 4_565
H7 C18 3.0580 no . 4_565
H7 H1 3.3551 no . 1_556
H7 H9 2.8677 no . 1_556
H7 H11B 3.1160 no . 4_565
H7 H11A 3.4588 no . 4_565
H8 Cl2 2.9873 no . 3_767
H8 C5 3.0338 no . 4_565
H8 H2 2.4554 no . 4_565
H8 H8 3.2385 no . 3_767
H9 N2 2.7426 no . 4_564
H9 C5 2.9510 no . 4_565
H9 C18 3.5354 no . 4_564
H9 H2 2.4821 no . 4_565
H9 H7 2.8677 no . 1_554
H10 Cl1 3.5711 no . 2_645
H10 Cl2 3.5808 no . 3_767
H10 N2 3.0191 no . 2_646
H10 C17 3.3449 no . 3_666
H10 H11B 3.0492 no . 3_666
H10 H11C 2.7656 no . 3_666
H11B Cl1 3.5083 no . 4_465
H11B N2 3.0403 no . 4_464
H11B C3 3.5326 no . 4_465
H11B C4 3.5189 no . 4_465
H11B C11 3.4787 no . 4_464
H11B C12 3.2089 no . 4_464
H11B H1 3.3822 no . 4_465
H11B H6 3.5456 no . 4_464
H11B H7 3.1160 no . 4_464
H11B H10 3.0492 no . 3_666
H11C Cl1 3.4940 no . 4_465
H11C O2 3.0505 no . 3_666
H11C O4 3.0788 no . 3_666
H11C C1 3.3604 no . .
H11C C2 3.5457 no . .
H11C C8 3.4398 no . .
H11C C10 3.3210 no . .
H11C H3 2.9798 no . 4_565
H11C H5 2.7903 no . .
H11C H10 2.7656 no . 3_666
H11A C1 3.5203 no . .
H11A C2 3.0357 no . .
H11A C3 3.2520 no . .
H11A C7 3.2503 no . .
H11A C12 3.4355 no . 4_464
H11A C13 3.4417 no . 4_464
H11A H3 2.8694 no . 4_565
H11A H4 3.3332 no . 4_565
H11A H7 3.4588 no . 4_464

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 973260'
