# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


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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 
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data_CMOF1
_database_code_depnum_ccdc_archive 'CCDC 852848'
#TrackingRef '8469_web_deposit_cif_file_0_ChengWang_1322756881.CMOF1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 Cu6 O42 P3'
_chemical_formula_weight         2875.59

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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C222

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

_cell_length_a                   17.5328(3)
_cell_length_b                   30.3514(5)
_cell_length_c                   49.1818(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26171.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2838
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13967
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         36.30
_reflns_number_total             6084
_reflns_number_gt                3809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_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   0.13(6)
_refine_ls_number_reflns         6084
_refine_ls_number_parameters     173
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.084
_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
C2 C -0.8379(7) -0.1723(3) -0.39006(11) 0.221(5) Uiso 1 1 d GU . .
C3 C -0.9075(7) -0.1839(2) -0.4016(2) 0.203(4) Uiso 1 1 d GU . .
C7 C -0.9362(4) -0.1599(4) -0.4234(2) 0.245(5) Uiso 1 1 d GU . .
C9 C -0.8953(8) -0.1244(3) -0.43369(12) 0.251(5) Uiso 1 1 d GU . .
C23 C -0.8257(7) -0.1128(2) -0.4222(2) 0.264(5) Uiso 1 1 d GU . .
C8 C -0.7970(4) -0.1368(4) -0.4004(2) 0.261(6) Uiso 1 1 d GU . .
Cu1 Cu -0.81498(9) -0.27190(5) -0.33335(3) 0.1856(7) Uani 1 1 d . . .
C39 C -0.6545(3) -0.0047(5) -0.05849(11) 0.195(4) Uiso 1 1 d GU A .
C40 C -0.6761(5) -0.0459(3) -0.06817(19) 0.195(4) Uiso 1 1 d GU . .
C31 C -0.7316(6) -0.0492(3) -0.08827(19) 0.256(5) Uiso 1 1 d GU A .
C30 C -0.7653(3) -0.0114(5) -0.09869(11) 0.224(5) Uiso 1 1 d GU . .
C41 C -0.7437(6) 0.0298(3) -0.0890(2) 0.259(5) Uiso 1 1 d GU A .
C29 C -0.6882(6) 0.0332(3) -0.0689(2) 0.266(5) Uiso 1 1 d GU . .
Cu2 Cu -0.5000 -0.04372(7) 0.0000 0.1828(9) Uani 1 2 d S . .
C18 C -0.8220(8) -0.1673(3) -0.27506(11) 0.200(4) Uiso 1 1 d GU A .
C5 C -0.7709(4) -0.1365(4) -0.2648(2) 0.217(5) Uiso 1 1 d GU . .
C19 C -0.7934(7) -0.1079(2) -0.2443(2) 0.239(5) Uiso 1 1 d GU A .
C25 C -0.8671(8) -0.1102(3) -0.23391(12) 0.228(5) Uiso 1 1 d GU . .
C20 C -0.9182(4) -0.1410(4) -0.2441(2) 0.263(6) Uiso 1 1 d GU A .
C24 C -0.8957(6) -0.1696(2) -0.2647(2) 0.221(5) Uiso 1 1 d GU . .
P3 P -1.0000 0.0000 -0.4082(4) 0.344(7) Uiso 0.50 2 d SPU . .
O18 O -0.9362(13) -0.0200(7) -0.4356(5) 0.360(10) Uiso 0.50 1 d PU . .
O19 O -1.0664(12) -0.0327(7) -0.3979(4) 0.354(10) Uiso 0.50 1 d PU . .
C27A C -0.9824(8) -0.1182(3) -0.4762(3) 0.119(6) Uiso 0.50 1 d PGU . .
C10A C -0.9502(8) -0.0950(6) -0.4547(3) 0.275(14) Uiso 0.50 1 d PGU . .
C42A C -0.9538(8) -0.0492(6) -0.4543(3) 0.260(13) Uiso 0.50 1 d PGU . .
C43A C -0.9897(8) -0.0267(3) -0.4753(3) 0.143(6) Uiso 0.50 1 d PGU . .
C44A C -1.0219(6) -0.0500(2) -0.4968(3) 0.208(8) Uiso 0.50 1 d PGU . .
C44B C -1.0183(6) -0.0957(2) -0.4972(3) 0.210(7) Uiso 0.50 1 d PGU . .
C43B C -1.0505(8) -0.1190(4) -0.5187(3) 0.291(16) Uiso 0.50 1 d PGU . .
C42B C -1.0863(7) -0.0965(7) -0.5397(3) 0.189(10) Uiso 0.50 1 d PGU . .
C10B C -1.0900(7) -0.0508(7) -0.5393(3) 0.184(8) Uiso 0.50 1 d PGU . .
C27B C -1.0577(7) -0.0275(4) -0.5178(3) 0.246(12) Uiso 0.50 1 d PGU . .
C1 C -0.7947(7) -0.2043(3) -0.36490(19) 0.158(4) Uiso 1 1 d U . .
C4 C -0.7964(7) -0.2018(3) -0.2990(2) 0.161(4) Uiso 1 1 d U . .
C6 C -0.5950(5) -0.0002(5) -0.03293(16) 0.155(3) Uiso 1 1 d U . .
O3 O -0.5712(3) -0.0383(2) -0.02885(12) 0.151(2) Uiso 1 1 d U A .
O8 O -0.8442(4) -0.2270(2) -0.30495(12) 0.163(2) Uiso 1 1 d U A .
O6 O -0.8461(3) -0.2351(2) -0.36169(11) 0.150(2) Uiso 1 1 d U . .
O7 O -0.7668(4) -0.3073(2) -0.36031(13) 0.150(2) Uiso 1 1 d . . .
O9 O -0.7755(4) -0.30833(19) -0.30468(12) 0.156(2) Uiso 1 1 d . . .
O11 O -0.5810(3) 0.0378(2) -0.02822(12) 0.154(2) Uiso 1 1 d U . .
O12 O -0.5000 -0.1130(2) 0.0000 0.161(3) Uiso 1 2 d S . .
O17 O -0.9237(3) -0.30712(16) -0.33268(12) 0.167(2) Uiso 1 1 d . . .
C51A C -0.7935(4) -0.0320(3) -0.14857(19) 0.163(6) Uiso 0.549(3) 1 d PGU A 1
C52A C -0.8092(6) -0.0042(4) -0.12686(17) 0.183(6) Uiso 0.549(3) 1 d PGU A 1
C53A C -0.8754(7) 0.0211(3) -0.12689(16) 0.181(7) Uiso 0.549(3) 1 d PGU A 1
C54A C -0.9258(5) 0.0184(3) -0.14864(18) 0.151(6) Uiso 0.549(3) 1 d PGU A 1
C55A C -0.9101(3) -0.0095(2) -0.17035(14) 0.131(5) Uiso 0.549(3) 1 d PGU A 1
C56A C -0.8439(3) -0.0347(2) -0.17032(15) 0.162(6) Uiso 0.549(3) 1 d PGU A 1
C57A C -0.8282(5) -0.0626(3) -0.19203(19) 0.145(6) Uiso 0.549(3) 1 d PGU A 1
C58A C -0.8786(7) -0.0652(3) -0.21377(16) 0.135(6) Uiso 0.549(3) 1 d PGU A 1
C59A C -0.9448(6) -0.0400(3) -0.21381(15) 0.153(6) Uiso 0.549(3) 1 d PGU A 1
C60A C -0.9605(4) -0.0121(3) -0.19210(17) 0.142(6) Uiso 0.549(3) 1 d PGU . 1
P1A P -1.0000 0.0000 -0.25549(19) 0.197(3) Uiso 0.549(3) 2 d SPU . 1
O13A O -0.9978(7) -0.0417(4) -0.2341(2) 0.212(4) Uiso 0.549(3) 1 d PU A 1
O14A O -0.9312(9) 0.0100(5) -0.2680(3) 0.256(6) Uiso 0.549(3) 1 d PU A 1
C51B C -0.8246(5) -0.0569(3) -0.1412(2) 0.137(7) Uiso 0.451(3) 1 d PGU A 2
C52B C -0.8470(7) -0.0308(3) -0.11937(18) 0.145(7) Uiso 0.451(3) 1 d PGU A 2
C53B C -0.9184(7) -0.0109(3) -0.11941(17) 0.135(6) Uiso 0.451(3) 1 d PGU A 2
C54B C -0.9675(6) -0.0172(3) -0.14126(19) 0.113(6) Uiso 0.451(3) 1 d PGU . 2
C55B C -0.9452(4) -0.0433(2) -0.16306(16) 0.115(5) Uiso 0.451(3) 1 d PGU A 2
C56B C -0.8738(4) -0.0632(2) -0.16302(17) 0.133(6) Uiso 0.451(3) 1 d PGU A 2
C57B C -0.8514(6) -0.0893(3) -0.1848(2) 0.144(7) Uiso 0.451(3) 1 d PGU A 2
C58B C -0.9005(8) -0.0955(3) -0.20667(19) 0.117(6) Uiso 0.451(3) 1 d PGU A 2
C59B C -0.9720(7) -0.0757(4) -0.20671(18) 0.148(7) Uiso 0.451(3) 1 d PGU A 2
C60B C -0.9943(5) -0.0496(3) -0.1849(2) 0.160(7) Uiso 0.451(3) 1 d PGU A 2
P2B P -1.0000 0.0000 -0.0777(2) 0.174(4) Uiso 0.451(3) 2 d SPU . 2
O13B O -0.9798(7) -0.0405(4) -0.0649(2) 0.177(5) Uiso 0.451(3) 1 d PU A 2
O14B O -0.9381(7) 0.0188(3) -0.0962(2) 0.153(5) Uiso 0.451(3) 1 d PU A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.2274(15) 0.2348(15) 0.0947(10) 0.0323(12) -0.0187(12) 0.0136(11)
Cu2 0.218(2) 0.240(2) 0.0911(14) 0.000 -0.0299(18) 0.000

_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
C2 C3 1.3900 . ?
C2 C8 1.3900 . ?
C3 C7 1.3900 . ?
C7 C9 1.3900 . ?
C9 C23 1.3900 . ?
C9 C10A 1.671(15) . ?
C23 C8 1.3900 . ?
Cu1 O6 1.867(5) . ?
Cu1 O7 1.904(6) . ?
Cu1 O9 1.921(6) . ?
Cu1 O8 2.018(6) . ?
Cu1 O17 2.186(5) . ?
Cu1 Cu1 2.638(3) 6_345 ?
C39 C40 1.3900 . ?
C39 C29 1.3900 . ?
C39 C6 1.638(9) . ?
C40 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 C41 1.3900 . ?
C30 C52A 1.600(9) . ?
C30 C52B 1.852(11) . ?
C41 C29 1.3900 . ?
Cu2 O3 1.897(6) 3_455 ?
Cu2 O3 1.897(6) . ?
Cu2 O11 1.993(6) 4 ?
Cu2 O11 1.993(6) 2_455 ?
Cu2 O12 2.103(7) . ?
Cu2 Cu2 2.654(4) 2_455 ?
C18 C5 1.3900 . ?
C18 C24 1.3900 . ?
C18 C4 1.640(10) . ?
C5 C19 1.3900 . ?
C19 C25 1.3900 . ?
C25 C20 1.3900 . ?
C25 C58B 1.528(10) . ?
C25 C58A 1.699(9) . ?
C20 C24 1.3900 . ?
P3 O19 1.61(2) . ?
P3 O19 1.61(2) 2_355 ?
P3 O18 1.85(2) . ?
P3 O18 1.85(2) 2_355 ?
O18 C42A 1.31(3) . ?
C27A C43B 0.63(3) 3_354 ?
C27A C10A 1.3900 . ?
C27A C44B 1.3900 . ?
C27A C44B 1.48(2) 3_354 ?
C10A C42B 0.70(3) 3_354 ?
C10A C43B 1.50(3) 3_354 ?
C10A C42A 1.3900 . ?
C42A C10B 0.83(3) 3_354 ?
C42A C43A 1.3900 . ?
C42A C42B 1.626(14) 3_354 ?
C42A C27B 1.53(3) 3_354 ?
C43A C27B 0.90(2) 3_354 ?
C43A C44A 1.3900 . ?
C43A C44A 1.56(2) 3_354 ?
C43A C43A 1.66(2) 2_355 ?
C43A C10B 1.73(3) 3_354 ?
C44A C44A 0.830(16) 3_354 ?
C44A C44B 1.3900 . ?
C44A C27B 1.3900 . ?
C44A C43A 1.56(3) 3_354 ?
C44A C44B 1.584(9) 3_354 ?
C44A C27B 1.71(3) 3_354 ?
C44B C44B 0.697(19) 3_354 ?
C44B C43B 1.3900 . ?
C44B C27A 1.48(2) 3_354 ?
C44B C44A 1.584(8) 3_354 ?
C43B C27A 0.63(3) 3_354 ?
C43B C10A 1.50(2) 3_354 ?
C43B C42B 1.3900 . ?
C42B C10A 0.70(3) 3_354 ?
C42B C10B 1.3900 . ?
C42B C42A 1.626(11) 3_354 ?
C10B C42A 0.83(2) 3_354 ?
C10B C27B 1.3900 . ?
C10B C43A 1.73(3) 3_354 ?
C27B C43A 0.90(2) 3_354 ?
C27B C27B 2.42(4) 4_554 ?
C27B C42A 1.53(2) 3_354 ?
C27B C44A 1.71(2) 3_354 ?
C1 O7 1.156(11) 6_345 ?
C1 O6 1.308(11) . ?
C4 O8 1.170(11) . ?
C4 O9 1.327(11) 6_345 ?
C6 O11 1.202(11) . ?
C6 O3 1.247(11) . ?
O7 C1 1.156(11) 6_345 ?
O9 C4 1.327(11) 6_345 ?
O11 Cu2 1.993(6) 2_455 ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C58A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C59A O13A 1.363(13) . ?
C60A C60A 1.567(15) 2_355 ?
P1A O14A 1.387(14) . ?
P1A O14A 1.387(14) 2_355 ?
P1A O13A 1.648(11) 2_355 ?
P1A O13A 1.648(11) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?
C53B O14B 1.498(12) . ?
C54B C55B 1.3900 . ?
C54B C54B 1.544(15) 2_355 ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
P2B O13B 1.426(12) 2_355 ?
P2B O13B 1.426(12) . ?
P2B O14B 1.526(12) 2_355 ?
P2B O14B 1.526(12) . ?

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
C3 C2 C8 120.0 . . ?
C2 C3 C7 120.0 . . ?
C9 C7 C3 120.0 . . ?
C7 C9 C23 120.0 . . ?
C7 C9 C10A 110.0(12) . . ?
C23 C9 C10A 128.5(12) . . ?
C8 C23 C9 120.0 . . ?
C23 C8 C2 120.0 . . ?
O6 Cu1 O7 87.0(3) . . ?
O6 Cu1 O9 175.8(3) . . ?
O7 Cu1 O9 91.5(2) . . ?
O6 Cu1 O8 92.2(2) . . ?
O7 Cu1 O8 167.3(3) . . ?
O9 Cu1 O8 88.4(2) . . ?
O6 Cu1 O17 92.8(3) . . ?
O7 Cu1 O17 97.0(3) . . ?
O9 Cu1 O17 91.2(3) . . ?
O8 Cu1 O17 95.7(3) . . ?
O6 Cu1 Cu1 87.2(2) . 6_345 ?
O7 Cu1 Cu1 84.3(2) . 6_345 ?
O9 Cu1 Cu1 88.8(2) . 6_345 ?
O8 Cu1 Cu1 83.0(2) . 6_345 ?
O17 Cu1 Cu1 178.69(18) . 6_345 ?
C40 C39 C29 120.0 . . ?
C40 C39 C6 120.8(12) . . ?
C29 C39 C6 119.0(12) . . ?
C31 C40 C39 120.0 . . ?
C40 C31 C30 120.0 . . ?
C41 C30 C31 120.0 . . ?
C41 C30 C52A 107.8(11) . . ?
C31 C30 C52A 129.6(11) . . ?
C41 C30 C52B 133.2(10) . . ?
C31 C30 C52B 105.6(10) . . ?
C52A C30 C52B 36.5(4) . . ?
C29 C41 C30 120.0 . . ?
C41 C29 C39 120.0 . . ?
O3 Cu2 O3 170.0(4) 3_455 . ?
O3 Cu2 O11 86.5(2) 3_455 4 ?
O3 Cu2 O11 92.6(2) . 4 ?
O3 Cu2 O11 92.6(2) 3_455 2_455 ?
O3 Cu2 O11 86.5(2) . 2_455 ?
O11 Cu2 O11 169.7(4) 4 2_455 ?
O3 Cu2 O12 95.0(2) 3_455 . ?
O3 Cu2 O12 95.0(2) . . ?
O11 Cu2 O12 95.2(2) 4 . ?
O11 Cu2 O12 95.2(2) 2_455 . ?
O3 Cu2 Cu2 85.0(2) 3_455 2_455 ?
O3 Cu2 Cu2 85.0(2) . 2_455 ?
O11 Cu2 Cu2 84.8(2) 4 2_455 ?
O11 Cu2 Cu2 84.8(2) 2_455 2_455 ?
O12 Cu2 Cu2 180.0 . 2_455 ?
C5 C18 C24 120.0 . . ?
C5 C18 C4 120.9(12) . . ?
C24 C18 C4 119.1(12) . . ?
C18 C5 C19 120.0 . . ?
C25 C19 C5 120.0 . . ?
C19 C25 C20 120.0 . . ?
C19 C25 C58B 131.6(12) . . ?
C20 C25 C58B 105.4(12) . . ?
C19 C25 C58A 106.6(11) . . ?
C20 C25 C58A 132.4(11) . . ?
C58B C25 C58A 37.8(4) . . ?
C24 C20 C25 120.0 . . ?
C20 C24 C18 120.0 . . ?
O19 P3 O19 143(2) . 2_355 ?
O19 P3 O18 117.6(11) . . ?
O19 P3 O18 89.7(10) 2_355 . ?
O19 P3 O18 89.7(10) . 2_355 ?
O19 P3 O18 117.6(11) 2_355 2_355 ?
O18 P3 O18 86.8(16) . 2_355 ?
C42A O18 P3 126.0(18) . . ?
C43B C27A C10A 87(3) 3_354 . ?
C43B C27A C44B 98(3) 3_354 . ?
C10A C27A C44B 120.0 . . ?
C43B C27A C44B 70(2) 3_354 3_354 ?
C10A C27A C44B 115.8(6) . 3_354 ?
C44B C27A C44B 27.9(8) . 3_354 ?
C42B C10A C43B 67.4(19) 3_354 3_354 ?
C42B C10A C27A 92(2) 3_354 . ?
C43B C10A C27A 24.9(11) 3_354 . ?
C42B C10A C42A 96.62(17) 3_354 . ?
C43B C10A C42A 119.9(6) 3_354 . ?
C27A C10A C42A 120.0 . . ?
C42B C10A C9 71.3(19) 3_354 . ?
C43B C10A C9 106.0(9) 3_354 . ?
C27A C10A C9 115.6(11) . . ?
C42A C10A C9 123.5(11) . . ?
C10B C42A C10A 83.99(11) 3_354 . ?
C10B C42A C43A 99.3(18) 3_354 . ?
C10A C42A C43A 120.0 . . ?
C10B C42A O18 95(2) 3_354 . ?
C10A C42A O18 132.4(16) . . ?
C43A C42A O18 107.2(16) . . ?
C10B C42A C42B 58.7(8) 3_354 3_354 ?
C10A C42A C42B 25.3(9) . 3_354 ?
C43A C42A C42B 119.6(10) . 3_354 ?
O18 C42A C42B 128.4(18) . 3_354 ?
C10B C42A C27B 64.1(15) 3_354 3_354 ?
C10A C42A C27B 114.2(5) . 3_354 ?
C43A C42A C27B 35.3(10) . 3_354 ?
O18 C42A C27B 107.7(11) . 3_354 ?
C42B C42A C27B 99.2(13) 3_354 3_354 ?
C27B C43A C44A 94.5(19) 3_354 . ?
C27B C43A C42A 81(2) 3_354 . ?
C44A C43A C42A 120.0 . . ?
C27B C43A C44A 62.4(16) 3_354 3_354 ?
C44A C43A C44A 32.1(7) . 3_354 ?
C42A C43A C44A 112.0(7) . 3_354 ?
C27B C43A C43A 103.2(14) 3_354 2_355 ?
C44A C43A C43A 114.0(9) . 2_355 ?
C42A C43A C43A 125.3(6) . 2_355 ?
C44A C43A C43A 118.1(5) 3_354 2_355 ?
C27B C43A C10B 53.0(16) 3_354 3_354 ?
C44A C43A C10B 115.4(6) . 3_354 ?
C42A C43A C10B 28.3(9) . 3_354 ?
C44A C43A C10B 94.0(8) 3_354 3_354 ?
C43A C43A C10B 126.0(16) 2_355 3_354 ?
C44A C44A C43A 85.0(17) 3_354 . ?
C44A C44A C44B 87.3 3_354 . ?
C43A C44A C44B 120.0 . . ?
C44A C44A C27B 97.7(18) 3_354 . ?
C43A C44A C27B 120.0 . . ?
C44B C44A C27B 120.0 . . ?
C44A C44A C43A 62.9(14) 3_354 3_354 ?
C43A C44A C43A 112.7(9) . 3_354 ?
C44B C44A C43A 115.8(5) . 3_354 ?
C27B C44A C43A 34.9(10) . 3_354 ?
C44A C44A C44B 61.2(6) 3_354 3_354 ?
C43A C44A C44B 114.0(10) . 3_354 ?
C44B C44A C44B 26.1(6) . 3_354 ?
C27B C44A C44B 119.5(10) . 3_354 ?
C43A C44A C44B 100.1(10) 3_354 3_354 ?
C44A C44A C27B 53.6(14) 3_354 3_354 ?
C43A C44A C27B 31.5(9) . 3_354 ?
C44B C44A C27B 111.5(4) . 3_354 ?
C27B C44A C27B 119.1(7) . 3_354 ?
C43A C44A C27B 94.8(9) 3_354 3_354 ?
C44B C44A C27B 93.7(10) 3_354 3_354 ?
C44B C44B C43B 94(2) 3_354 . ?
C44B C44B C44A 92.7 3_354 . ?
C43B C44B C44A 120.0 . . ?
C44B C44B C27A 83(2) 3_354 . ?
C43B C44B C27A 120.0 . . ?
C44A C44B C27A 120.0 . . ?
C44B C44B C27A 69.1(19) 3_354 3_354 ?
C43B C44B C27A 25.2(10) . 3_354 ?
C44A C44B C27A 118.3(11) . 3_354 ?
C27A C44B C27A 115.5(12) . 3_354 ?
C44B C44B C44A 61.2(5) 3_354 3_354 ?
C43B C44B C44A 119.0(10) . 3_354 ?
C44A C44B C44A 31.5(5) . 3_354 ?
C27A C44B C44A 111.6(10) . 3_354 ?
C27A C44B C44A 103.6(12) 3_354 3_354 ?
C27A C43B C10A 68(3) 3_354 3_354 ?
C27A C43B C44B 85(2) 3_354 . ?
C10A C43B C44B 114.4(7) 3_354 . ?
C27A C43B C42B 95(3) 3_354 . ?
C10A C43B C42B 27.7(10) 3_354 . ?
C44B C43B C42B 120.0 . . ?
C10A C42B C10B 88.84(15) 3_354 . ?
C10A C42B C43B 85(2) 3_354 . ?
C10B C42B C43B 120.0 . . ?
C10A C42B C42A 58.1(7) 3_354 3_354 ?
C10B C42B C42A 30.7(8) . 3_354 ?
C43B C42B C42A 111.9(10) . 3_354 ?
C42A C10B C27B 83.4(18) 3_354 . ?
C42A C10B C42B 90.54(10) 3_354 . ?
C27B C10B C42B 120.0 . . ?
C42A C10B C43A 52.4(14) 3_354 3_354 ?
C27B C10B C43A 31.0(8) . 3_354 ?
C42B C10B C43A 113.0(4) . 3_354 ?
C43A C27B C10B 96.0(19) 3_354 . ?
C43A C27B C44A 83(2) 3_354 . ?
C10B C27B C44A 120.0 . . ?
C43A C27B C27B 104.7(14) 3_354 4_554 ?
C10B C27B C27B 154.2(4) . 4_554 ?
C44A C27B C27B 78.4(9) . 4_554 ?
C43A C27B C42A 63.5(17) 3_354 3_354 ?
C10B C27B C42A 32.5(9) . 3_354 ?
C44A C27B C42A 113.3(8) . 3_354 ?
C27B C27B C42A 160.6(12) 4_554 3_354 ?
C43A C27B C44A 54.0(16) 3_354 3_354 ?
C10B C27B C44A 116.6(6) . 3_354 ?
C44A C27B C44A 28.7(6) . 3_354 ?
C27B C27B C44A 88.3(11) 4_554 3_354 ?
C42A C27B C44A 95.6(7) 3_354 3_354 ?
O7 C1 O6 146.7(10) 6_345 . ?
O8 C4 O9 141.2(11) . 6_345 ?
O8 C4 C18 113.5(11) . . ?
O9 C4 C18 105.2(10) 6_345 . ?
O11 C6 O3 142.2(9) . . ?
O11 C6 C39 111.0(11) . . ?
O3 C6 C39 105.0(11) . . ?
C6 O3 Cu2 115.0(6) . . ?
C4 O8 Cu1 115.5(7) . . ?
C1 O6 Cu1 108.5(6) . . ?
C1 O7 Cu1 112.2(7) 6_345 . ?
C4 O9 Cu1 111.2(6) 6_345 . ?
C6 O11 Cu2 111.5(6) . 2_455 ?
C52A C51A C56A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A C30 118.5(8) . . ?
C51A C52A C30 119.1(8) . . ?
C52A C53A C54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C60A 120.0 . . ?
C54A C55A C60A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A C51A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A C25 122.8(8) . . ?
C57A C58A C25 114.8(7) . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A O13A 116.7(9) . . ?
C58A C59A O13A 123.3(9) . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A C60A 117.4(6) . 2_355 ?
C55A C60A C60A 122.3(5) . 2_355 ?
O14A P1A O14A 127.5(15) . 2_355 ?
O14A P1A O13A 97.7(7) . 2_355 ?
O14A P1A O13A 115.5(7) 2_355 2_355 ?
O14A P1A O13A 115.5(7) . . ?
O14A P1A O13A 97.7(7) 2_355 . ?
O13A P1A O13A 100.5(9) 2_355 . ?
C59A O13A P1A 117.0(10) . . ?
C52B C51B C56B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B C30 112.8(7) . . ?
C53B C52B C30 124.0(7) . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B O14B 122.0(9) . . ?
C52B C53B O14B 117.9(9) . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B C54B 111.4(7) . 2_355 ?
C55B C54B C54B 126.4(3) . 2_355 ?
C56B C55B C54B 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C54B C55B C60B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B C51B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B C25 118.1(9) . . ?
C57B C58B C25 118.6(9) . . ?
C58B C59B C60B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
O13B P2B O13B 127.5(13) 2_355 . ?
O13B P2B O14B 114.2(6) 2_355 2_355 ?
O13B P2B O14B 96.7(6) . 2_355 ?
O13B P2B O14B 96.7(6) 2_355 . ?
O13B P2B O14B 114.2(6) . . ?
O14B P2B O14B 106.9(11) 2_355 . ?
P2B O14B C53B 113.2(9) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        36.30
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.023


data_CMOF2
_database_code_depnum_ccdc_archive 'CCDC 852849'
#TrackingRef '8470_web_deposit_cif_file_1_ChengWang_1322756881.CMOF2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H24 Cu2 O14 P'
_chemical_formula_weight         982.72

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4122

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   24.4616(4)
_cell_length_b                   24.4616(4)
_cell_length_c                   71.8721(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     43006.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3976
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40337
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         39.98
_reflns_number_total             6522
_reflns_number_gt                5000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_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   0.043(17)
_refine_ls_number_reflns         6522
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_restrained_S_all      0.811
_refine_ls_shift/su_max          0.002
_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 0.039782(16) 0.463761(14) 0.113223(4) 0.11804(16) Uani 1 1 d . . .
O3 O -0.00403(11) 0.43088(8) 0.09292(3) 0.1320(8) Uani 1 1 d . . .
O4 O 0.07517(10) 0.51133(9) 0.09549(3) 0.1319(9) Uani 1 1 d . . .
O5 O -0.00312(10) 0.42559(9) 0.13101(3) 0.1311(9) Uani 1 1 d . . .
O6 O 0.06898(9) 0.51047(10) 0.13370(3) 0.1430(9) Uani 1 1 d . . .
C1 C -0.05228(17) 0.44980(18) 0.08938(5) 0.1166(11) Uani 1 1 d . . .
C2 C -0.0836(3) 0.4143(2) 0.07493(5) 0.1276(11) Uani 1 1 d . . .
C3 C -0.05654(15) 0.3716(3) 0.06594(9) 0.1252(11) Uani 1 1 d . . .
H3 H -0.0203 0.3634 0.0686 0.150 Uiso 1 1 calc R . .
C6 C -0.16712(19) 0.3940(3) 0.05942(10) 0.1568(13) Uani 1 1 d . . .
H6 H -0.2040 0.4009 0.0574 0.188 Uiso 1 1 calc R . .
C21 C 0.2296(2) 0.7571(3) 0.24154(7) 0.1285(12) Uani 1 1 d . . .
C5 C -0.1383(4) 0.3499(3) 0.05018(7) 0.1315(12) Uani 1 1 d . . .
C10 C 0.1207(3) 0.56443(17) 0.16224(10) 0.1674(14) Uani 1 1 d . . .
H10 H 0.1361 0.5321 0.1579 0.201 Uiso 1 1 calc R . .
C13 C 0.0745(3) 0.66108(15) 0.17485(10) 0.1375(12) Uani 1 1 d . . .
H13 H 0.0586 0.6932 0.1792 0.165 Uiso 1 1 calc R . .
C8 C 0.04534(16) 0.55524(17) 0.13765(5) 0.1175(11) Uani 1 1 d . . .
C9 C 0.0739(3) 0.5845(3) 0.15373(6) 0.1278(11) Uani 1 1 d . . .
C7 C -0.1364(4) 0.42461(18) 0.07132(8) 0.1423(12) Uani 1 1 d . . .
H7 H -0.1528 0.4541 0.0772 0.171 Uiso 1 1 calc R . .
C11 C 0.14696(19) 0.5929(3) 0.17802(9) 0.1718(15) Uani 1 1 d . . .
H11 H 0.1779 0.5796 0.1840 0.206 Uiso 1 1 calc R . .
C19 C 0.17351(19) 0.7591(3) 0.21422(9) 0.1203(12) Uani 1 1 d . . .
C4 C -0.0862(3) 0.34123(17) 0.05262(8) 0.1320(15) Uani 1 1 d . . .
H4 H -0.0684 0.3149 0.0455 0.158 Uiso 1 1 calc R . .
C14 C 0.05154(15) 0.6328(3) 0.16019(9) 0.1361(11) Uani 1 1 d . . .
H14 H 0.0203 0.6466 0.1545 0.163 Uiso 1 1 calc R . .
C23 C -0.1998(3) 0.3431(2) 0.02430(11) 0.1812(18) Uani 1 1 d . . .
H23 H -0.1992 0.3811 0.0242 0.217 Uiso 1 1 calc R . .
C22 C -0.1720(2) 0.3169(3) 0.03732(9) 0.1492(17) Uani 1 1 d . . .
C18 C 0.2010(2) 0.7296(3) 0.22857(10) 0.1193(12) Uani 1 1 d . . .
C12 C 0.1214(3) 0.6410(3) 0.18305(7) 0.1390(12) Uani 1 1 d . . .
C17 C 0.19789(16) 0.6704(3) 0.22754(7) 0.1465(13) Uani 1 1 d . . .
H17 H 0.2133 0.6504 0.2372 0.176 Uiso 1 1 calc R . .
C16 C 0.17363(18) 0.64142(15) 0.21319(10) 0.1506(15) Uani 1 1 d . . .
H16 H 0.1740 0.6034 0.2130 0.181 Uiso 1 1 calc R . .
C15 C 0.14713(16) 0.6734(4) 0.19826(8) 0.1416(13) Uani 1 1 d . . .
C20 C 0.14766(15) 0.7303(3) 0.19993(8) 0.1236(11) Uani 1 1 d . . .
H20 H 0.1295 0.7505 0.1909 0.148 Uiso 1 1 calc R . .
C24 C -0.2319(2) 0.3138(4) 0.00996(10) 0.1739(17) Uani 1 1 d . . .
O2 O 0.10519(7) 0.40466(6) 0.11323(2) 0.1735(6) Uani 1 1 d . . .
O1 O -0.26600(17) 0.34312(10) -0.00302(3) 0.2294(13) Uani 1 1 d . . .
P1 P -0.33699(9) 0.33699(9) 0.0000 0.3053(13) Uani 1 2 d S . .
O10 O -0.36024(14) 0.35202(14) -0.01839(4) 0.3407(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.1552(4) 0.1134(3) 0.0855(2) 0.0051(3) 0.0020(3) -0.0027(3)
O3 0.175(2) 0.1245(16) 0.0970(15) -0.0177(12) 0.0097(17) 0.0007(16)
O4 0.1468(19) 0.1138(18) 0.1351(18) 0.0271(15) 0.0115(14) 0.0222(14)
O5 0.1563(19) 0.1237(16) 0.1134(17) 0.0113(13) 0.0386(15) 0.0140(15)
O6 0.183(2) 0.1448(17) 0.1009(16) 0.0000(16) -0.0162(14) -0.0041(17)
C1 0.124(5) 0.126(4) 0.100(3) -0.006(3) -0.001(3) -0.009(3)
C2 0.133(6) 0.128(5) 0.122(3) -0.001(4) 0.008(4) 0.009(4)
C3 0.122(3) 0.134(3) 0.120(3) -0.004(2) -0.010(4) -0.007(4)
C6 0.176(5) 0.148(4) 0.147(3) -0.009(3) -0.001(5) 0.003(5)
C21 0.137(3) 0.139(5) 0.110(4) -0.002(3) -0.010(2) -0.013(3)
C5 0.162(6) 0.121(5) 0.112(3) -0.014(3) -0.014(4) -0.014(4)
C10 0.169(5) 0.165(4) 0.168(5) 0.005(4) 0.004(3) 0.011(4)
C13 0.136(4) 0.144(4) 0.132(4) 0.008(4) -0.007(3) 0.003(4)
C8 0.139(4) 0.117(4) 0.097(3) -0.013(3) 0.002(3) -0.010(3)
C9 0.133(5) 0.125(5) 0.125(3) -0.002(4) 0.007(4) 0.010(3)
C7 0.155(6) 0.138(4) 0.134(4) -0.008(3) -0.003(3) -0.003(4)
C11 0.180(4) 0.173(5) 0.163(5) -0.009(4) -0.002(4) 0.003(5)
C19 0.125(3) 0.125(6) 0.111(4) -0.021(6) -0.009(3) -0.016(4)
C4 0.115(4) 0.149(4) 0.132(4) 0.007(4) -0.002(3) 0.010(4)
C14 0.133(3) 0.148(5) 0.127(4) -0.005(3) -0.009(4) -0.004(4)
C23 0.190(4) 0.190(6) 0.163(4) -0.041(5) -0.025(3) -0.030(5)
C22 0.165(5) 0.153(7) 0.130(5) 0.020(5) -0.002(4) 0.028(5)
C18 0.119(3) 0.140(7) 0.099(4) 0.000(5) -0.012(3) 0.002(4)
C12 0.148(5) 0.144(5) 0.126(4) 0.004(4) -0.008(4) -0.004(4)
C17 0.165(3) 0.121(5) 0.153(5) 0.008(3) 0.007(3) 0.011(3)
C16 0.158(3) 0.146(4) 0.148(3) -0.033(5) -0.007(3) -0.018(3)
C15 0.143(3) 0.163(6) 0.118(4) 0.015(5) -0.018(3) 0.014(4)
C20 0.128(3) 0.110(5) 0.133(4) 0.005(4) 0.005(3) 0.005(3)
C24 0.170(4) 0.164(5) 0.188(6) 0.045(5) -0.016(4) 0.037(4)
O2 0.1876(17) 0.1469(15) 0.1861(14) 0.0284(14) 0.0187(15) 0.0445(12)
O1 0.334(4) 0.205(2) 0.1492(19) -0.0359(17) -0.142(3) 0.092(2)
P1 0.3373(19) 0.3373(19) 0.241(3) -0.115(2) -0.115(2) 0.183(3)
O10 0.386(4) 0.393(4) 0.244(2) -0.036(3) -0.160(3) 0.185(3)

_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 O5 1.899(2) . ?
Cu1 O4 1.931(2) . ?
Cu1 O3 1.981(2) . ?
Cu1 O6 1.996(2) . ?
Cu1 O2 2.1564(14) . ?
Cu1 Cu1 2.6327(6) 10_454 ?
O3 C1 1.293(4) . ?
O4 C1 1.187(4) 10_454 ?
O5 C8 1.231(4) 10_454 ?
O6 C8 1.271(4) . ?
C1 O4 1.187(4) 10_454 ?
C1 C2 1.556(5) . ?
C2 C7 1.339(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.411(4) . ?
C6 C7 1.363(4) . ?
C6 C5 1.449(5) . ?
C21 C18 1.345(4) . ?
C21 C24 1.392(5) 13_454 ?
C21 C21 1.546(9) 7_455 ?
C5 C4 1.306(4) . ?
C5 C22 1.476(6) . ?
C10 C9 1.388(5) . ?
C10 C11 1.477(4) . ?
C13 C14 1.380(3) . ?
C13 C12 1.381(4) . ?
C8 O5 1.231(4) 10_454 ?
C8 C9 1.529(5) . ?
C9 C14 1.383(4) . ?
C11 C12 1.381(4) . ?
C19 C20 1.397(4) . ?
C19 C22 1.420(5) 13_454 ?
C19 C18 1.426(4) . ?
C23 C22 1.322(5) . ?
C23 C24 1.481(5) . ?
C22 C19 1.420(5) 13_444 ?
C18 C17 1.454(5) . ?
C12 C15 1.489(5) . ?
C17 C16 1.385(4) . ?
C16 C15 1.477(4) . ?
C15 C20 1.398(4) . ?
C24 C21 1.392(5) 13_444 ?
C24 O1 1.441(4) . ?
O1 P1 1.756(3) . ?
P1 O10 1.485(2) . ?
P1 O10 1.485(2) 8 ?
P1 O1 1.756(3) 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
O5 Cu1 O4 171.23(10) . . ?
O5 Cu1 O3 89.85(8) . . ?
O4 Cu1 O3 90.04(7) . . ?
O5 Cu1 O6 89.01(7) . . ?
O4 Cu1 O6 88.94(9) . . ?
O3 Cu1 O6 165.79(11) . . ?
O5 Cu1 O2 94.60(9) . . ?
O4 Cu1 O2 94.10(8) . . ?
O3 Cu1 O2 97.44(9) . . ?
O6 Cu1 O2 96.77(9) . . ?
O5 Cu1 Cu1 85.56(7) . 10_454 ?
O4 Cu1 Cu1 85.73(7) . 10_454 ?
O3 Cu1 Cu1 82.73(7) . 10_454 ?
O6 Cu1 Cu1 83.05(7) . 10_454 ?
O2 Cu1 Cu1 179.76(6) . 10_454 ?
C1 O3 Cu1 119.6(3) . . ?
C1 O4 Cu1 121.0(3) 10_454 . ?
C8 O5 Cu1 122.5(3) 10_454 . ?
C8 O6 Cu1 119.7(3) . . ?
O4 C1 O3 130.1(4) 10_454 . ?
O4 C1 C2 117.5(5) 10_454 . ?
O3 C1 C2 112.4(5) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 C1 120.0(7) . . ?
C3 C2 C1 119.5(7) . . ?
C2 C3 C4 117.6(4) . . ?
C7 C6 C5 115.4(5) . . ?
C18 C21 C24 117.8(5) . 13_454 ?
C18 C21 C21 123.6(5) . 7_455 ?
C24 C21 C21 118.5(7) 13_454 7_455 ?
C4 C5 C6 122.3(5) . . ?
C4 C5 C22 122.7(8) . . ?
C6 C5 C22 115.0(9) . . ?
C9 C10 C11 122.0(5) . . ?
C14 C13 C12 119.1(5) . . ?
O5 C8 O6 128.6(4) 10_454 . ?
O5 C8 C9 119.9(4) 10_454 . ?
O6 C8 C9 111.3(4) . . ?
C14 C9 C10 118.8(4) . . ?
C14 C9 C8 118.2(7) . . ?
C10 C9 C8 123.0(7) . . ?
C2 C7 C6 123.3(5) . . ?
C12 C11 C10 114.0(5) . . ?
C20 C19 C22 115.6(7) . 13_454 ?
C20 C19 C18 119.4(6) . . ?
C22 C19 C18 124.9(6) 13_454 . ?
C5 C4 C3 120.5(5) . . ?
C13 C14 C9 121.6(4) . . ?
C22 C23 C24 122.1(6) . . ?
C23 C22 C19 114.4(6) . 13_444 ?
C23 C22 C5 117.8(7) . . ?
C19 C22 C5 127.4(6) 13_444 . ?
C21 C18 C19 119.6(5) . . ?
C21 C18 C17 124.1(7) . . ?
C19 C18 C17 116.2(6) . . ?
C11 C12 C13 124.6(5) . . ?
C11 C12 C15 117.0(8) . . ?
C13 C12 C15 118.4(8) . . ?
C16 C17 C18 124.8(4) . . ?
C17 C16 C15 117.3(4) . . ?
C20 C15 C16 117.4(4) . . ?
C20 C15 C12 126.6(6) . . ?
C16 C15 C12 115.9(7) . . ?
C19 C20 C15 124.7(5) . . ?
C21 C24 O1 118.0(9) 13_444 . ?
C21 C24 C23 120.9(5) 13_444 . ?
O1 C24 C23 121.1(9) . . ?
C24 O1 P1 116.7(2) . . ?
O10 P1 O10 127.0(3) . 8 ?
O10 P1 O1 108.79(17) . 8 ?
O10 P1 O1 104.34(17) 8 8 ?
O10 P1 O1 104.34(17) . . ?
O10 P1 O1 108.79(17) 8 . ?
O1 P1 O1 100.61(18) 8 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        39.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.032
_refine_diff_density_min         -0.093
_refine_diff_density_rms         0.010




data_CMOF3
_database_code_depnum_ccdc_archive 'CCDC 859134'
#TrackingRef '8694_web_deposit_cif_file_0_ChengWang_1324233077.CMOF3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 Cu O5'
_chemical_formula_weight         455.80

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'
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           Tetragonal
_symmetry_space_group_name_H-M   P4(2)22

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

_cell_length_a                   18.7440(8)
_cell_length_b                   18.7440(8)
_cell_length_c                   29.2590(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10279.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4967
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         28.79
_reflns_number_total             1281
_reflns_number_gt                555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_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   0.5(3)
_refine_ls_number_reflns         1281
_refine_ls_number_parameters     99
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.1640
_refine_ls_wR_factor_ref         0.4380
_refine_ls_wR_factor_gt          0.4129
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 1.0000 0.5402(8) 0.0000 0.342(9) Uiso 0.50 2 d SPDU . .
C1A C 0.5902(15) 0.5173(14) 0.2404(12) 0.43(2) Uiso 0.50 1 d PGDU . .
C2A C 0.6420(17) 0.5144(14) 0.2065(10) 0.42(2) Uiso 0.50 1 d PGDU . .
C3A C 0.6814(15) 0.4524(18) 0.2001(9) 0.42(2) Uiso 0.50 1 d PGDU . .
C4A C 0.6690(19) 0.3933(14) 0.2276(13) 0.42(3) Uiso 0.50 1 d PGDU . .
C5A C 0.6172(19) 0.3962(15) 0.2616(11) 0.43(2) Uiso 0.50 1 d PGDU . .
C6A C 0.5778(13) 0.4582(18) 0.2680(9) 0.38(2) Uiso 0.50 1 d PGDU . .
C23B C 0.8982(19) 0.443(2) 0.0582(13) 0.31(2) Uiso 0.50 1 d PDU . .
C24B C 0.4652(19) 0.104(2) 0.4341(12) 0.27(2) Uiso 0.50 1 d PDU . .
C7A C 0.7376(13) 0.444(2) 0.1612(8) 0.35(2) Uiso 0.50 1 d PGDU . .
C8A C 0.7654(19) 0.5072(15) 0.1433(12) 0.35(2) Uiso 0.50 1 d PGDU . .
C9A C 0.8151(18) 0.5044(15) 0.1081(12) 0.29(2) Uiso 0.50 1 d PGDU . .
C10A C 0.8370(13) 0.439(2) 0.0908(8) 0.280(18) Uiso 0.50 1 d PGDU . .
C11A C 0.8092(16) 0.3761(15) 0.1088(10) 0.318(19) Uiso 0.50 1 d PGDU . .
C12A C 0.7594(16) 0.3789(16) 0.1440(11) 0.34(2) Uiso 0.50 1 d PGDU . .
C19N C 0.520(2) 0.461(2) 0.2994(15) 0.42(2) Uiso 0.50 1 d PDU . .
C20N C 0.500(2) 0.406(2) 0.3298(12) 0.35(2) Uiso 0.50 1 d PDU . .
C21N C 0.540(2) 0.343(2) 0.3238(12) 0.41(2) Uiso 0.50 1 d PDU . .
C22N C 0.594(2) 0.340(2) 0.2915(16) 0.40(3) Uiso 0.50 1 d PDU . .
C13A C 0.505(2) 0.2712(16) 0.3403(9) 0.39(2) Uiso 0.50 1 d PGDU . .
C14A C 0.5577(14) 0.224(2) 0.3546(12) 0.36(2) Uiso 0.50 1 d PGDU . .
C15A C 0.5400(16) 0.1678(18) 0.3837(12) 0.35(2) Uiso 0.50 1 d PGDU . .
C16A C 0.4700(19) 0.1592(15) 0.3983(9) 0.249(18) Uiso 0.50 1 d PGDU . .
C17A C 0.4176(13) 0.2067(18) 0.3840(9) 0.312(18) Uiso 0.50 1 d PGDU . .
C18A C 0.4352(17) 0.2626(15) 0.3549(10) 0.276(17) Uiso 0.50 1 d PGDU . .
C25E C 0.645(4) 0.585(3) 0.1445(15) 0.46(3) Uiso 0.50 1 d PDU . .
C26E C 0.589(4) 0.635(4) 0.124(2) 0.61(4) Uiso 0.50 1 d PDU . .
O1B O 0.917(3) 0.508(2) 0.0442(14) 0.32(2) Uiso 0.50 1 d PDU . .
O2B O 0.9247(16) 0.3872(17) 0.0369(10) 0.323(15) Uiso 0.50 1 d PDU . .
O3B O 0.5255(17) 0.071(2) 0.4451(13) 0.252(17) Uiso 0.50 1 d PDU . .
O4B O 0.4090(14) 0.0775(13) 0.4523(8) 0.282(14) Uiso 0.50 1 d PDU . .
O6E O 0.6570(16) 0.5833(15) 0.1930(13) 0.414(17) Uiso 0.50 1 d PDU . .
O5H O 1.0000 0.660(4) 0.0000 0.37(3) Uiso 0.50 2 d SPDU . .
Cu1B Cu 1.0000 0.6122(12) 0.0000 0.348(9) Uiso 0.50 2 d SPU . .
O5B O 1.0000 0.736(3) 0.0000 0.40(2) Uiso 0.50 2 d SPU . .

_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 Cu1B 1.350(16) . ?
Cu1 Cu1 1.51(3) 2_765 ?
Cu1 O3B 2.10(3) 7_655 ?
Cu1 O3B 2.10(3) 3_654 ?
Cu1 O1B 2.11(4) . ?
Cu1 O1B 2.11(4) 5_755 ?
Cu1 O1B 2.21(4) 2_765 ?
Cu1 O1B 2.21(4) 6_565 ?
Cu1 O4B 2.23(3) 4_664 ?
Cu1 O4B 2.23(3) 8_665 ?
Cu1 O2B 2.24(3) 2_765 ?
Cu1 O2B 2.24(3) 6_565 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C19N 1.67(5) 8_665 ?
C1A C1A 2.01(5) 7 ?
C1A C6A 2.02(4) 8_665 ?
C2A C21N 1.38(5) 8_665 ?
C2A O6E 1.38(2) . ?
C2A C3A 1.3900 . ?
C2A C20N 1.42(4) 8_665 ?
C3A C21N 0.84(6) 8_665 ?
C3A C22N 0.99(6) 8_665 ?
C3A C4A 1.3900 . ?
C3A C7A 1.56(2) . ?
C3A C13A 1.68(4) 8_665 ?
C4A C22N 0.63(7) 8_665 ?
C4A C5A 1.28(4) 8_665 ?
C4A C5A 1.3900 . ?
C4A C21N 1.97(6) 8_665 ?
C5A C5A 0.76(7) 8_665 ?
C5A C4A 1.28(6) 8_665 ?
C5A C6A 1.3900 . ?
C5A C22N 1.44(2) . ?
C5A C6A 1.73(3) 8_665 ?
C5A C22N 1.76(6) 8_665 ?
C6A C19N 1.42(3) . ?
C6A C6A 1.42(5) 8_665 ?
C6A C5A 1.73(4) 8_665 ?
C6A C1A 2.02(5) 8_665 ?
C23B O3B 0.84(6) 8_665 ?
C23B O2B 1.31(3) . ?
C23B O1B 1.33(3) . ?
C23B C10A 1.50(2) . ?
C23B C24B 1.74(5) 8_665 ?
C24B O1B 0.91(6) 8_665 ?
C24B O4B 1.28(2) . ?
C24B O3B 1.33(3) . ?
C24B C16A 1.47(2) . ?
C24B C23B 1.74(5) 8_665 ?
C24B C9A 2.03(7) 8_665 ?
C7A C14A 0.86(15) 8_665 ?
C7A C13A 0.96(6) 8_665 ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C7A C21N 1.59(5) 8_665 ?
C8A C13A 0.87(5) 8_665 ?
C8A C18A 1.2(2) 8_665 ?
C8A C14A 1.23(18) 8_665 ?
C8A C9A 1.3900 . ?
C8A C17A 1.70(13) 8_665 ?
C8A C15A 1.7(2) 8_665 ?
C8A C16A 1.91(11) 8_665 ?
C9A C16A 0.70(10) 8_665 ?
C9A C15A 0.9(2) 8_665 ?
C9A C10A 1.3900 . ?
C9A C17A 1.5(3) 8_665 ?
C9A C14A 1.75(4) 8_665 ?
C9A C24B 2.03(5) 8_665 ?
C10A C15A 0.8(2) 8_665 ?
C10A C11A 1.3900 . ?
C10A C16A 1.7(2) 8_665 ?
C10A C14A 1.96(13) 8_665 ?
C11A C12A 1.3900 . ?
C11A C15A 1.64(18) 8_665 ?
C11A C14A 1.8(2) 8_665 ?
C12A C14A 1.23(15) 8_665 ?
C19N C20N 1.41(3) . ?
C19N C19N 1.64(6) 2_665 ?
C19N C1A 1.67(5) 8_665 ?
C20N C21N 1.42(3) . ?
C20N C2A 1.42(8) 8_665 ?
C20N C25E 2.01(6) 8_665 ?
C21N C3A 0.84(8) 8_665 ?
C21N C2A 1.38(7) 8_665 ?
C21N C22N 1.39(3) . ?
C21N C13A 1.56(2) . ?
C21N C7A 1.59(5) 8_665 ?
C21N C4A 1.97(6) 8_665 ?
C22N C4A 0.63(8) 8_665 ?
C22N C3A 0.99(6) 8_665 ?
C22N C5A 1.76(6) 8_665 ?
C13A C8A 0.87(6) 8_665 ?
C13A C7A 0.96(6) 8_665 ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C13A C3A 1.68(4) 8_665 ?
C14A C7A 0.86(5) 8_665 ?
C14A C12A 1.23(16) 8_665 ?
C14A C8A 1.2(2) 8_665 ?
C14A C15A 1.3900 . ?
C14A C11A 1.8(2) 8_665 ?
C14A C9A 1.75(7) 8_665 ?
C14A C10A 1.96(14) 8_665 ?
C15A C10A 0.8(2) 8_665 ?
C15A C9A 0.9(2) 8_665 ?
C15A C16A 1.3900 . ?
C15A C11A 1.64(18) 8_665 ?
C15A C8A 1.73(18) 8_665 ?
C16A C9A 0.70(10) 8_665 ?
C16A C17A 1.3900 . ?
C16A C10A 1.7(2) 8_665 ?
C16A C8A 1.91(6) 8_665 ?
C17A C18A 1.3900 . ?
C17A C9A 1.5(2) 8_665 ?
C17A C8A 1.70(12) 8_665 ?
C18A C8A 1.2(2) 8_665 ?
C18A C25E 1.77(6) 8_665 ?
C25E O6E 1.44(3) . ?
C25E C26E 1.54(3) . ?
C25E C18A 1.77(19) 8_665 ?
C25E C20N 2.01(6) 8_665 ?
O1B O3B 0.73(6) 8_665 ?
O1B C24B 0.91(6) 8_665 ?
O1B O4B 1.57(4) 8_665 ?
O1B Cu1 2.21(4) 2_765 ?
O2B O3B 1.72(4) 8_665 ?
O2B Cu1B 1.78(3) 2_765 ?
O2B Cu1 2.24(3) 2_765 ?
O3B O1B 0.73(6) 8_665 ?
O3B C23B 0.84(6) 8_665 ?
O3B O2B 1.72(4) 8_665 ?
O3B Cu1 2.10(3) 4_565 ?
O3B Cu1 2.42(4) 3_645 ?
O4B O1B 1.57(4) 8_665 ?
O4B Cu1B 2.05(3) 3_645 ?
O4B Cu1 2.23(3) 3_645 ?
O5H Cu1B 0.90(7) . ?
O5H O5B 1.43(6) . ?
Cu1B O2B 1.78(3) 2_765 ?
Cu1B O2B 1.78(3) 6_565 ?
Cu1B O4B 2.05(3) 4_664 ?
Cu1B O4B 2.05(3) 8_665 ?
Cu1B O5B 2.32(5) . ?
Cu1B Cu1 2.86(3) 2_765 ?

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
Cu1B Cu1 Cu1 179.998(1) . 2_765 ?
Cu1B Cu1 O3B 97.5(10) . 7_655 ?
Cu1 Cu1 O3B 82.5(10) 2_765 7_655 ?
Cu1B Cu1 O3B 97.5(10) . 3_654 ?
Cu1 Cu1 O3B 82.5(10) 2_765 3_654 ?
O3B Cu1 O3B 165(2) 7_655 3_654 ?
Cu1B Cu1 O1B 106.8(12) . . ?
Cu1 Cu1 O1B 73.2(12) 2_765 . ?
O3B Cu1 O1B 87.6(9) 7_655 . ?
O3B Cu1 O1B 88.1(10) 3_654 . ?
Cu1B Cu1 O1B 106.8(12) . 5_755 ?
Cu1 Cu1 O1B 73.2(12) 2_765 5_755 ?
O3B Cu1 O1B 88.1(10) 7_655 5_755 ?
O3B Cu1 O1B 87.6(9) 3_654 5_755 ?
O1B Cu1 O1B 146(2) . 5_755 ?
Cu1B Cu1 O1B 113.9(11) . 2_765 ?
Cu1 Cu1 O1B 66.1(11) 2_765 2_765 ?
O3B Cu1 O1B 19.4(16) 7_655 2_765 ?
O3B Cu1 O1B 146.8(17) 3_654 2_765 ?
O1B Cu1 O1B 92(2) . 2_765 ?
O1B Cu1 O1B 74(2) 5_755 2_765 ?
Cu1B Cu1 O1B 113.9(11) . 6_565 ?
Cu1 Cu1 O1B 66.1(11) 2_765 6_565 ?
O3B Cu1 O1B 146.8(17) 7_655 6_565 ?
O3B Cu1 O1B 19.4(16) 3_654 6_565 ?
O1B Cu1 O1B 74(2) . 6_565 ?
O1B Cu1 O1B 92(2) 5_755 6_565 ?
O1B Cu1 O1B 132(2) 2_765 6_565 ?
Cu1B Cu1 O4B 64.7(8) . 4_664 ?
Cu1 Cu1 O4B 115.3(8) 2_765 4_664 ?
O3B Cu1 O4B 97.2(14) 7_655 4_664 ?
O3B Cu1 O4B 89.2(14) 3_654 4_664 ?
O1B Cu1 O4B 170.7(18) . 4_664 ?
O1B Cu1 O4B 42.3(11) 5_755 4_664 ?
O1B Cu1 O4B 94.7(13) 2_765 4_664 ?
O1B Cu1 O4B 105.4(12) 6_565 4_664 ?
Cu1B Cu1 O4B 64.7(8) . 8_665 ?
Cu1 Cu1 O4B 115.3(8) 2_765 8_665 ?
O3B Cu1 O4B 89.2(14) 7_655 8_665 ?
O3B Cu1 O4B 97.2(14) 3_654 8_665 ?
O1B Cu1 O4B 42.3(11) . 8_665 ?
O1B Cu1 O4B 170.7(18) 5_755 8_665 ?
O1B Cu1 O4B 105.4(12) 2_765 8_665 ?
O1B Cu1 O4B 94.7(13) 6_565 8_665 ?
O4B Cu1 O4B 129.4(17) 4_664 8_665 ?
Cu1B Cu1 O2B 52.6(10) . 2_765 ?
Cu1 Cu1 O2B 127.4(10) 2_765 2_765 ?
O3B Cu1 O2B 46.6(11) 7_655 2_765 ?
O3B Cu1 O2B 147.8(16) 3_654 2_765 ?
O1B Cu1 O2B 110.1(14) . 2_765 ?
O1B Cu1 O2B 90.4(15) 5_755 2_765 ?
O1B Cu1 O2B 61.4(10) 2_765 2_765 ?
O1B Cu1 O2B 166.3(19) 6_565 2_765 ?
O4B Cu1 O2B 68.4(9) 4_664 2_765 ?
O4B Cu1 O2B 81.3(10) 8_665 2_765 ?
Cu1B Cu1 O2B 52.6(10) . 6_565 ?
Cu1 Cu1 O2B 127.5(10) 2_765 6_565 ?
O3B Cu1 O2B 147.8(16) 7_655 6_565 ?
O3B Cu1 O2B 46.6(11) 3_654 6_565 ?
O1B Cu1 O2B 90.4(15) . 6_565 ?
O1B Cu1 O2B 110.1(14) 5_755 6_565 ?
O1B Cu1 O2B 166.3(19) 2_765 6_565 ?
O1B Cu1 O2B 61.4(10) 6_565 6_565 ?
O4B Cu1 O2B 81.3(10) 4_664 6_565 ?
O4B Cu1 O2B 68.4(9) 8_665 6_565 ?
O2B Cu1 O2B 105(2) 2_765 6_565 ?
C2A C1A C6A 120.0 . . ?
C2A C1A C19N 83(2) . 8_665 ?
C6A C1A C19N 88(2) . 8_665 ?
C2A C1A C1A 134(2) . 7 ?
C6A C1A C1A 105(2) . 7 ?
C19N C1A C1A 95(2) 8_665 7 ?
C2A C1A C6A 101.1(16) . 8_665 ?
C6A C1A C6A 44.8(18) . 8_665 ?
C19N C1A C6A 44.1(16) 8_665 8_665 ?
C1A C1A C6A 109.2(15) 7 8_665 ?
C21N C2A O6E 118(3) 8_665 . ?
C21N C2A C3A 35(3) 8_665 . ?
O6E C2A C3A 130(2) . . ?
C21N C2A C1A 129(2) 8_665 . ?
O6E C2A C1A 108(3) . . ?
C3A C2A C1A 120.0 . . ?
C21N C2A C20N 60.8(19) 8_665 8_665 ?
O6E C2A C20N 96(3) . 8_665 ?
C3A C2A C20N 94(3) . 8_665 ?
C1A C2A C20N 95(3) . 8_665 ?
C21N C3A C22N 99(6) 8_665 8_665 ?
C21N C3A C2A 71(4) 8_665 . ?
C22N C3A C2A 119(3) 8_665 . ?
C21N C3A C4A 122(4) 8_665 . ?
C22N C3A C4A 24(4) 8_665 . ?
C2A C3A C4A 120.0 . . ?
C21N C3A C7A 77(3) 8_665 . ?
C22N C3A C7A 112(3) 8_665 . ?
C2A C3A C7A 123(2) . . ?
C4A C3A C7A 117(2) . . ?
C21N C3A C13A 67(3) 8_665 8_665 ?
C22N C3A C13A 144(4) 8_665 8_665 ?
C2A C3A C13A 89(2) . 8_665 ?
C4A C3A C13A 151(2) . 8_665 ?
C7A C3A C13A 34(2) . 8_665 ?
C22N C4A C5A 91(6) 8_665 8_665 ?
C22N C4A C5A 116(5) 8_665 . ?
C5A C4A C5A 33(3) 8_665 . ?
C22N C4A C3A 40(6) 8_665 . ?
C5A C4A C3A 115.2(19) 8_665 . ?
C5A C4A C3A 120.0 . . ?
C22N C4A C21N 19(5) 8_665 8_665 ?
C5A C4A C21N 101(3) 8_665 8_665 ?
C5A C4A C21N 116.4(16) . 8_665 ?
C3A C4A C21N 21.2(15) . 8_665 ?
C5A C5A C4A 82(6) 8_665 8_665 ?
C5A C5A C4A 65(3) 8_665 . ?
C4A C5A C4A 104(3) 8_665 . ?
C5A C5A C6A 102.7(6) 8_665 . ?
C4A C5A C6A 133(2) 8_665 . ?
C4A C5A C6A 120.0 . . ?
C5A C5A C22N 102(4) 8_665 . ?
C4A C5A C22N 26(4) 8_665 . ?
C4A C5A C22N 128(3) . . ?
C6A C5A C22N 112(3) . . ?
C5A C5A C6A 51.7(15) 8_665 8_665 ?
C4A C5A C6A 106(4) 8_665 8_665 ?
C4A C5A C6A 103(2) . 8_665 ?
C6A C5A C6A 52.9(13) . 8_665 ?
C22N C5A C6A 106(3) . 8_665 ?
C5A C5A C22N 53(4) 8_665 8_665 ?
C4A C5A C22N 113(4) 8_665 8_665 ?
C4A C5A C22N 19(2) . 8_665 ?
C6A C5A C22N 106.1(18) . 8_665 ?
C22N C5A C22N 138(3) . 8_665 ?
C6A C5A C22N 84(3) 8_665 8_665 ?
C5A C6A C1A 120.0 . . ?
C5A C6A C19N 122(3) . . ?
C1A C6A C19N 118(3) . . ?
C5A C6A C6A 75.79(19) . 8_665 ?
C1A C6A C6A 92(2) . 8_665 ?
C19N C6A C6A 98(3) . 8_665 ?
C5A C6A C5A 25.6(19) . 8_665 ?
C1A C6A C5A 108(2) . 8_665 ?
C19N C6A C5A 125(3) . 8_665 ?
C6A C6A C5A 51.3(18) 8_665 8_665 ?
C5A C6A C1A 94.4(19) . 8_665 ?
C1A C6A C1A 116(2) . 8_665 ?
C19N C6A C1A 55(2) . 8_665 ?
C6A C6A C1A 43.5(17) 8_665 8_665 ?
C5A C6A C1A 79.6(17) 8_665 8_665 ?
O3B C23B O2B 104(4) 8_665 . ?
O3B C23B O1B 30(5) 8_665 . ?
O2B C23B O1B 119(3) . . ?
O3B C23B C10A 130(5) 8_665 . ?
O2B C23B C10A 124(3) . . ?
O1B C23B C10A 116(3) . . ?
O3B C23B C24B 48(3) 8_665 8_665 ?
O2B C23B C24B 149(3) . 8_665 ?
O1B C23B C24B 31(2) . 8_665 ?
C10A C23B C24B 87(2) . 8_665 ?
O1B C24B O4B 90(4) 8_665 . ?
O1B C24B O3B 32(4) 8_665 . ?
O4B C24B O3B 114(3) . . ?
O1B C24B C16A 141(5) 8_665 . ?
O4B C24B C16A 128(3) . . ?
O3B C24B C16A 117(3) . . ?
O1B C24B C23B 49(3) 8_665 8_665 ?
O4B C24B C23B 139(3) . 8_665 ?
O3B C24B C23B 28(2) . 8_665 ?
C16A C24B C23B 93(2) . 8_665 ?
O1B C24B C9A 127(7) 8_665 8_665 ?
O4B C24B C9A 141(7) . 8_665 ?
O3B C24B C9A 105(7) . 8_665 ?
C16A C24B C9A 14(7) . 8_665 ?
C23B C24B C9A 80(7) 8_665 8_665 ?
C14A C7A C13A 100(10) 8_665 8_665 ?
C14A C7A C8A 61(10) 8_665 . ?
C13A C7A C8A 38(3) 8_665 . ?
C14A C7A C12A 61(10) 8_665 . ?
C13A C7A C12A 155(3) 8_665 . ?
C8A C7A C12A 120.0 . . ?
C14A C7A C3A 165(10) 8_665 . ?
C13A C7A C3A 80(3) 8_665 . ?
C8A C7A C3A 117(2) . . ?
C12A C7A C3A 123(2) . . ?
C14A C7A C21N 162(10) 8_665 8_665 ?
C13A C7A C21N 71(3) 8_665 8_665 ?
C8A C7A C21N 107(3) . 8_665 ?
C12A C7A C21N 123(3) . 8_665 ?
C3A C7A C21N 31(2) . 8_665 ?
C13A C8A C18A 83(4) 8_665 8_665 ?
C13A C8A C14A 81(5) 8_665 8_665 ?
C18A C8A C14A 163(10) 8_665 8_665 ?
C13A C8A C9A 158(4) 8_665 . ?
C18A C8A C9A 111(4) 8_665 . ?
C14A C8A C9A 84(5) 8_665 . ?
C13A C8A C7A 43(4) 8_665 . ?
C18A C8A C7A 125(4) 8_665 . ?
C14A C8A C7A 38(6) 8_665 . ?
C9A C8A C7A 120.0 . . ?
C13A C8A C17A 136(10) 8_665 8_665 ?
C18A C8A C17A 54(7) 8_665 8_665 ?
C14A C8A C17A 142(10) 8_665 8_665 ?
C9A C8A C17A 59(8) . 8_665 ?
C7A C8A C17A 173(7) . 8_665 ?
C13A C8A C15A 133(6) 8_665 8_665 ?
C18A C8A C15A 143(4) 8_665 8_665 ?
C14A C8A C15A 53(8) 8_665 8_665 ?
C9A C8A C15A 32(3) . 8_665 ?
C7A C8A C15A 91(3) . 8_665 ?
C17A C8A C15A 89(6) 8_665 8_665 ?
C13A C8A C16A 174(10) 8_665 8_665 ?
C18A C8A C16A 99(7) 8_665 8_665 ?
C14A C8A C16A 97(10) 8_665 8_665 ?
C9A C8A C16A 17(7) . 8_665 ?
C7A C8A C16A 135(7) . 8_665 ?
C17A C8A C16A 44.8(14) 8_665 8_665 ?
C15A C8A C16A 45(5) 8_665 8_665 ?
C16A C9A C15A 116(10) 8_665 8_665 ?
C16A C9A C8A 129(10) 8_665 . ?
C15A C9A C8A 94(9) 8_665 . ?
C16A C9A C10A 108(10) 8_665 . ?
C15A C9A C10A 37(10) 8_665 . ?
C8A C9A C10A 120.0 . . ?
C16A C9A C17A 65(10) 8_665 8_665 ?
C15A C9A C17A 155(10) 8_665 8_665 ?
C8A C9A C17A 71(3) . 8_665 ?
C10A C9A C17A 167(5) . 8_665 ?
C16A C9A C14A 154(10) 8_665 8_665 ?
C15A C9A C14A 52(2) 8_665 8_665 ?
C8A C9A C14A 44(7) . 8_665 ?
C10A C9A C14A 76(7) . 8_665 ?
C17A C9A C14A 115(9) 8_665 8_665 ?
C16A C9A C24B 31(10) 8_665 8_665 ?
C15A C9A C24B 99(8) 8_665 8_665 ?
C8A C9A C24B 160(2) . 8_665 ?
C10A C9A C24B 79(2) . 8_665 ?
C17A C9A C24B 91(3) 8_665 8_665 ?
C14A C9A C24B 151(7) 8_665 8_665 ?
C15A C10A C11A 91(6) 8_665 . ?
C15A C10A C9A 40(10) 8_665 . ?
C11A C10A C9A 120.0 . . ?
C15A C10A C23B 128(9) 8_665 . ?
C11A C10A C23B 125(3) . . ?
C9A C10A C23B 115(3) . . ?
C15A C10A C16A 52(10) 8_665 8_665 ?
C11A C10A C16A 141(4) . 8_665 ?
C9A C10A C16A 23(5) . 8_665 ?
C23B C10A C16A 92(5) . 8_665 ?
C15A C10A C14A 38(5) 8_665 8_665 ?
C11A C10A C14A 60(5) . 8_665 ?
C9A C10A C14A 60(5) . 8_665 ?
C23B C10A C14A 165(5) . 8_665 ?
C16A C10A C14A 81(9) 8_665 8_665 ?
C12A C11A C10A 120.0 . . ?
C12A C11A C15A 92(6) . 8_665 ?
C10A C11A C15A 31(5) . 8_665 ?
C12A C11A C14A 44(2) . 8_665 ?
C10A C11A C14A 76.3(17) . 8_665 ?
C15A C11A C14A 48(6) 8_665 8_665 ?
C14A C12A C11A 84(7) 8_665 . ?
C14A C12A C7A 38(8) 8_665 . ?
C11A C12A C7A 120.0 . . ?
C20N C19N C6A 126(3) . . ?
C20N C19N C19N 122(3) . 2_665 ?
C6A C19N C19N 113(3) . 2_665 ?
C20N C19N C1A 85(3) . 8_665 ?
C6A C19N C1A 81(3) . 8_665 ?
C19N C19N C1A 109(3) 2_665 8_665 ?
C19N C20N C21N 114(3) . . ?
C19N C20N C2A 93(3) . 8_665 ?
C21N C20N C2A 58(3) . 8_665 ?
C19N C20N C25E 143(4) . 8_665 ?
C21N C20N C25E 93(3) . 8_665 ?
C2A C20N C25E 80(3) 8_665 8_665 ?
C3A C21N C2A 73(5) 8_665 8_665 ?
C3A C21N C22N 45(4) 8_665 . ?
C2A C21N C22N 97(3) 8_665 . ?
C3A C21N C20N 130(6) 8_665 . ?
C2A C21N C20N 61(4) 8_665 . ?
C22N C21N C20N 120(3) . . ?
C3A C21N C13A 83(4) 8_665 . ?
C2A C21N C13A 94(3) 8_665 . ?
C22N C21N C13A 119(3) . . ?
C20N C21N C13A 118(3) . . ?
C3A C21N C7A 72(5) 8_665 8_665 ?
C2A C21N C7A 121(4) 8_665 8_665 ?
C22N C21N C7A 91(3) . 8_665 ?
C20N C21N C7A 149(3) . 8_665 ?
C13A C21N C7A 35(2) . 8_665 ?
C3A C21N C4A 37(3) 8_665 8_665 ?
C2A C21N C4A 90(4) 8_665 8_665 ?
C22N C21N C4A 9(3) . 8_665 ?
C20N C21N C4A 121(3) . 8_665 ?
C13A C21N C4A 114(3) . 8_665 ?
C7A C21N C4A 89(3) 8_665 8_665 ?
C4A C22N C3A 116(10) 8_665 8_665 ?
C4A C22N C21N 152(7) 8_665 . ?
C3A C22N C21N 37(5) 8_665 . ?
C4A C22N C5A 63(6) 8_665 . ?
C3A C22N C5A 135(6) 8_665 . ?
C21N C22N C5A 127(3) . . ?
C4A C22N C5A 45(5) 8_665 8_665 ?
C3A C22N C5A 120(6) 8_665 8_665 ?
C21N C22N C5A 131(3) . 8_665 ?
C5A C22N C5A 25(2) . 8_665 ?
C8A C13A C7A 99(10) 8_665 8_665 ?
C8A C13A C14A 61(10) 8_665 . ?
C7A C13A C14A 38(3) 8_665 . ?
C8A C13A C18A 59(10) 8_665 . ?
C7A C13A C18A 157(3) 8_665 . ?
C14A C13A C18A 120.0 . . ?
C8A C13A C21N 163(10) 8_665 . ?
C7A C13A C21N 74(3) 8_665 . ?
C14A C13A C21N 110(2) . . ?
C18A C13A C21N 126(2) . . ?
C8A C13A C3A 159(10) 8_665 8_665 ?
C7A C13A C3A 66(3) 8_665 8_665 ?
C14A C13A C3A 103(3) . 8_665 ?
C18A C13A C3A 136(3) . 8_665 ?
C21N C13A C3A 30(3) . 8_665 ?
C7A C14A C12A 81(5) 8_665 8_665 ?
C7A C14A C8A 81(6) 8_665 8_665 ?
C12A C14A C8A 155(10) 8_665 8_665 ?
C7A C14A C15A 162(4) 8_665 . ?
C12A C14A C15A 114(6) 8_665 . ?
C8A C14A C15A 82(4) 8_665 . ?
C7A C14A C13A 43(4) 8_665 . ?
C12A C14A C13A 122(7) 8_665 . ?
C8A C14A C13A 38(4) 8_665 . ?
C15A C14A C13A 120.0 . . ?
C7A C14A C11A 131(6) 8_665 8_665 ?
C12A C14A C11A 52(7) 8_665 8_665 ?
C8A C14A C11A 137(5) 8_665 8_665 ?
C15A C14A C11A 62(3) . 8_665 ?
C13A C14A C11A 156(5) . 8_665 ?
C7A C14A C9A 131(10) 8_665 8_665 ?
C12A C14A C9A 137(10) 8_665 8_665 ?
C8A C14A C9A 52(4) 8_665 8_665 ?
C15A C14A C9A 32(7) . 8_665 ?
C13A C14A C9A 89(8) . 8_665 ?
C11A C14A C9A 87(6) 8_665 8_665 ?
C7A C14A C10A 158(7) 8_665 8_665 ?
C12A C14A C10A 95(10) 8_665 8_665 ?
C8A C14A C10A 95(3) 8_665 8_665 ?
C15A C14A C10A 22(5) . 8_665 ?
C13A C14A C10A 130(6) . 8_665 ?
C11A C14A C10A 44(4) 8_665 8_665 ?
C9A C14A C10A 43(2) 8_665 8_665 ?
C10A C15A C9A 103(10) 8_665 8_665 ?
C10A C15A C14A 120(7) 8_665 . ?
C9A C15A C14A 96(6) 8_665 . ?
C10A C15A C16A 99(10) 8_665 . ?
C9A C15A C16A 27(6) 8_665 . ?
C14A C15A C16A 120.0 . . ?
C10A C15A C11A 58(10) 8_665 8_665 ?
C9A C15A C11A 137(10) 8_665 8_665 ?
C14A C15A C11A 70(5) . 8_665 ?
C16A C15A C11A 153(4) . 8_665 ?
C10A C15A C8A 136(10) 8_665 8_665 ?
C9A C15A C8A 53(10) 8_665 8_665 ?
C14A C15A C8A 45(4) . 8_665 ?
C16A C15A C8A 75(4) . 8_665 ?
C11A C15A C8A 111(5) 8_665 8_665 ?
C9A C16A C15A 37(10) 8_665 . ?
C9A C16A C17A 88(10) 8_665 . ?
C15A C16A C17A 120.0 . . ?
C9A C16A C24B 135(10) 8_665 . ?
C15A C16A C24B 111(3) . . ?
C17A C16A C24B 128(3) . . ?
C9A C16A C10A 50(10) 8_665 8_665 ?
C15A C16A C10A 29(3) . 8_665 ?
C17A C16A C10A 136(5) . 8_665 ?
C24B C16A C10A 88(4) . 8_665 ?
C9A C16A C8A 34(10) 8_665 8_665 ?
C15A C16A C8A 61(6) . 8_665 ?
C17A C16A C8A 59(6) . 8_665 ?
C24B C16A C8A 170(7) . 8_665 ?
C10A C16A C8A 82(4) 8_665 8_665 ?
C18A C17A C16A 120.0 . . ?
C18A C17A C9A 94(2) . 8_665 ?
C16A C17A C9A 27(3) . 8_665 ?
C18A C17A C8A 44(6) . 8_665 ?
C16A C17A C8A 76(6) . 8_665 ?
C9A C17A C8A 51(5) 8_665 8_665 ?
C8A C18A C17A 82(2) 8_665 . ?
C8A C18A C13A 38(2) 8_665 . ?
C17A C18A C13A 120.0 . . ?
C8A C18A C25E 128(6) 8_665 8_665 ?
C17A C18A C25E 133(3) . 8_665 ?
C13A C18A C25E 95(3) . 8_665 ?
O6E C25E C26E 120(4) . . ?
O6E C25E C18A 81(5) . 8_665 ?
C26E C25E C18A 144(7) . 8_665 ?
O6E C25E C20N 72(3) . 8_665 ?
C26E C25E C20N 107(6) . 8_665 ?
C18A C25E C20N 107(6) 8_665 8_665 ?
O3B O1B C24B 108(7) 8_665 8_665 ?
O3B O1B C23B 35(5) 8_665 . ?
C24B O1B C23B 100(4) 8_665 . ?
O3B O1B O4B 143(8) 8_665 8_665 ?
C24B O1B O4B 55(3) 8_665 8_665 ?
C23B O1B O4B 155(4) . 8_665 ?
O3B O1B Cu1 106(6) 8_665 . ?
C24B O1B Cu1 126(4) 8_665 . ?
C23B O1B Cu1 130(3) . . ?
O4B O1B Cu1 72.9(19) 8_665 . ?
O3B O1B Cu1 72(5) 8_665 2_765 ?
C24B O1B Cu1 161(6) 8_665 2_765 ?
C23B O1B Cu1 90(2) . 2_765 ?
O4B O1B Cu1 113(3) 8_665 2_765 ?
Cu1 O1B Cu1 40.7(13) . 2_765 ?
C23B O2B O3B 28(2) . 8_665 ?
C23B O2B Cu1B 126(3) . 2_765 ?
O3B O2B Cu1B 98(2) 8_665 2_765 ?
C23B O2B Cu1 89(2) . 2_765 ?
O3B O2B Cu1 62.4(15) 8_665 2_765 ?
Cu1B O2B Cu1 37.1(8) 2_765 2_765 ?
O1B O3B C23B 116(9) 8_665 8_665 ?
O1B O3B C24B 40(4) 8_665 . ?
C23B O3B C24B 104(4) 8_665 . ?
O1B O3B O2B 131(7) 8_665 8_665 ?
C23B O3B O2B 48(3) 8_665 8_665 ?
C24B O3B O2B 149(3) . 8_665 ?
O1B O3B Cu1 89(5) 8_665 4_565 ?
C23B O3B Cu1 116(4) 8_665 4_565 ?
C24B O3B Cu1 126(3) . 4_565 ?
O2B O3B Cu1 70.9(17) 8_665 4_565 ?
O1B O3B Cu1 57(5) 8_665 3_645 ?
C23B O3B Cu1 145(5) 8_665 3_645 ?
C24B O3B Cu1 89(2) . 3_645 ?
O2B O3B Cu1 108(2) 8_665 3_645 ?
Cu1 O3B Cu1 38.1(10) 4_565 3_645 ?
C24B O4B O1B 35(2) . 8_665 ?
C24B O4B Cu1B 136(3) . 3_645 ?
O1B O4B Cu1B 101(2) 8_665 3_645 ?
C24B O4B Cu1 99(2) . 3_645 ?
O1B O4B Cu1 64.8(18) 8_665 3_645 ?
Cu1B O4B Cu1 36.5(7) 3_645 3_645 ?
C2A O6E C25E 106(3) . . ?
Cu1B O5H O5B 180.000(13) . . ?
Cu1B O5H Cu1 0.000(4) . . ?
O5B O5H Cu1 180.000(6) . . ?
O5H Cu1B Cu1 180.000(12) . . ?
O5H Cu1B O2B 89.6(14) . 2_765 ?
Cu1 Cu1B O2B 90.4(14) . 2_765 ?
O5H Cu1B O2B 89.6(14) . 6_565 ?
Cu1 Cu1B O2B 90.4(14) . 6_565 ?
O2B Cu1B O2B 179(3) 2_765 6_565 ?
O5H Cu1B O4B 101.2(10) . 4_664 ?
Cu1 Cu1B O4B 78.8(10) . 4_664 ?
O2B Cu1B O4B 81.5(10) 2_765 4_664 ?
O2B Cu1B O4B 98.6(10) 6_565 4_664 ?
O5H Cu1B O4B 101.2(10) . 8_665 ?
Cu1 Cu1B O4B 78.8(10) . 8_665 ?
O2B Cu1B O4B 98.6(10) 2_765 8_665 ?
O2B Cu1B O4B 81.5(10) 6_565 8_665 ?
O4B Cu1B O4B 158(2) 4_664 8_665 ?
O5H Cu1B O5B 0.000(14) . . ?
Cu1 Cu1B O5B 180.000(8) . . ?
O2B Cu1B O5B 89.6(14) 2_765 . ?
O2B Cu1B O5B 89.6(14) 6_565 . ?
O4B Cu1B O5B 101.2(10) 4_664 . ?
O4B Cu1B O5B 101.2(10) 8_665 . ?
O5H Cu1B Cu1 179.999(10) . 2_765 ?
Cu1 Cu1B Cu1 0.0 . 2_765 ?
O2B Cu1B Cu1 90.4(14) 2_765 2_765 ?
O2B Cu1B Cu1 90.4(14) 6_565 2_765 ?
O4B Cu1B Cu1 78.8(10) 4_664 2_765 ?
O4B Cu1B Cu1 78.8(10) 8_665 2_765 ?
O5B Cu1B Cu1 179.999(3) . 2_765 ?
O5H O5B Cu1B 0.000(7) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        28.79
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.040