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


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Wenge Qiu,'
_publ_contact_author_email       qiuwenge@bjut.edu.cn

_publ_section_title              
;
A pcu-Type Metal-organic Framework Based
on Covalently Quadruple Cross-linked Supramolecular
Building Blocks (SBBs): Structure and Adsorption Propertie
;
loop_
_publ_author_name
'Chuanqing Li'
'Wenge Qiu'
'Wei Shi'
'Haibin Song'
'Guangmei Bai'
'Hong He'
'Jian Li'
M.Zaworotko

# Attachment '- Compound 1.cif'

data_p110416d
_database_code_depnum_ccdc_archive 'CCDC 842117'
#TrackingRef '- Compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41 Cu6 N1 O36'
_chemical_formula_weight         1661.2

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

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

_cell_length_a                   23.5670(6)
_cell_length_b                   23.5670(6)
_cell_length_c                   46.997(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26102.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(0)
_cell_measurement_reflns_used    10243
_cell_measurement_theta_min      2.4828
_cell_measurement_theta_max      29.2986

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8002
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(0)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         "SuperNova (Mo) X-ray Source'"
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            50904
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11668
_reflns_number_gt                7278
_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^)+(0.1801P)^2^+127.8959P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11668
_refine_ls_number_parameters     444
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   0.537
_refine_ls_restrained_S_all      0.541
_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 0.31541(2) 1.03936(2) 0.840952(10) 0.02754(14) Uani 1 1 d . . .
Cu2 Cu 0.23727(2) 1.03039(2) 0.881111(11) 0.03110(15) Uani 1 1 d . . .
Cu3 Cu 0.78673(3) 0.73627(3) 1.0000 0.03232(19) Uani 1 2 d S . .
Cu4 Cu 0.71693(3) 0.64881(3) 1.0000 0.02720(18) Uani 1 2 d S . .
C1 C 0.67628(19) 0.88577(17) 0.88736(10) 0.0359(10) Uani 1 1 d . . .
C2 C 0.65134(18) 0.83700(18) 0.90327(10) 0.0372(10) Uani 1 1 d . . .
C3 C 0.67989(19) 0.81328(17) 0.92570(9) 0.0367(10) Uani 1 1 d . . .
H3 H 0.7143 0.8287 0.9316 0.044 Uiso 1 1 calc R . .
C4 C 0.65768(18) 0.76641(17) 0.93968(10) 0.0370(10) Uani 1 1 d . . .
C5 C 0.69176(19) 0.73762(19) 0.96240(9) 0.0374(10) Uani 1 1 d . . .
C6 C 0.60517(19) 0.74581(19) 0.93213(11) 0.0431(11) Uani 1 1 d . . .
H6 H 0.5898 0.7149 0.9418 0.052 Uiso 1 1 calc R . .
C7 C 0.57488(18) 0.77130(17) 0.90999(11) 0.0388(11) Uani 1 1 d . . .
C8 C 0.59816(19) 0.81582(18) 0.89505(10) 0.0413(11) Uani 1 1 d . . .
H8 H 0.5789 0.8317 0.8797 0.050 Uiso 1 1 calc R . .
C9 C 0.4946(2) 0.7636(2) 0.87936(11) 0.0494(12) Uani 1 1 d . A .
H9A H 0.5197 0.7550 0.8636 0.059 Uiso 1 1 calc R . .
H9B H 0.4610 0.7403 0.8773 0.059 Uiso 1 1 calc R . .
C10 C 0.33227(18) 0.95982(16) 0.88607(10) 0.0327(10) Uani 1 1 d . . .
C11 C 0.36301(17) 0.90983(17) 0.89878(9) 0.0331(10) Uani 1 1 d . A .
C12 C 0.40851(17) 0.88704(18) 0.88410(10) 0.0356(10) Uani 1 1 d . . .
H12 H 0.4212 0.9044 0.8675 0.043 Uiso 1 1 calc R A .
C13 C 0.43482(17) 0.83914(18) 0.89383(9) 0.0350(10) Uani 1 1 d . A .
C14 C 0.41713(18) 0.81352(19) 0.91907(10) 0.0386(11) Uani 1 1 d . . .
H14 H 0.4355 0.7815 0.9260 0.046 Uiso 1 1 calc R A .
C15 C 0.37127(18) 0.83713(18) 0.93361(10) 0.0363(10) Uani 1 1 d . A .
C16 C 0.34967(18) 0.80815(18) 0.96021(9) 0.0348(10) Uani 1 1 d . . .
C17 C 0.34454(19) 0.88518(17) 0.92351(9) 0.0341(10) Uani 1 1 d . . .
H17 H 0.3142 0.9008 0.9334 0.041 Uiso 1 1 calc R A .
C18 C 0.23260(19) 0.95335(18) 0.83498(9) 0.0356(10) Uani 1 1 d . . .
C19 C 0.21204(17) 0.89994(18) 0.82106(9) 0.0338(10) Uani 1 1 d . A .
C20 C 0.23773(18) 0.88020(18) 0.79654(9) 0.0357(10) Uani 1 1 d . . .
H20 H 0.2662 0.9015 0.7879 0.043 Uiso 1 1 calc R A .
C21 C 0.22139(18) 0.82938(19) 0.78494(10) 0.0380(10) Uani 1 1 d . A .
C22 C 0.17924(18) 0.79732(19) 0.79758(9) 0.0369(10) Uani 1 1 d . . .
H22 H 0.1685 0.7627 0.7898 0.044 Uiso 1 1 calc R A .
C24 C 0.16916(19) 0.86860(19) 0.83354(10) 0.0401(11) Uani 1 1 d . . .
H24 H 0.1511 0.8822 0.8498 0.048 Uiso 1 1 calc R A .
C23 C 0.15316(18) 0.81744(18) 0.82207(9) 0.0363(10) Uani 1 1 d . A .
C25 C 0.10770(19) 0.78286(19) 0.83597(10) 0.0388(10) Uani 1 1 d . . .
C26 C 0.2416(2) 0.7584(2) 0.7500 0.0442(16) Uani 1 2 d S A .
H26A H 0.2690 0.7514 0.7350 0.053 Uiso 0.50 1 calc PR . .
H26B H 0.2486 0.7310 0.7650 0.053 Uiso 0.50 1 calc PR . .
O1 O 0.65076(12) 0.90258(12) 0.86581(6) 0.0362(7) Uani 1 1 d . . .
O2 O 0.72201(13) 0.90524(13) 0.89714(7) 0.0444(8) Uani 1 1 d . . .
O3 O 0.73507(14) 0.76375(14) 0.97079(7) 0.0487(8) Uani 1 1 d . . .
O4 O 0.67457(12) 0.69065(12) 0.97147(6) 0.0370(7) Uani 1 1 d . . .
O5 O 0.35120(12) 0.97965(12) 0.86324(6) 0.0366(7) Uani 1 1 d . A .
O6 O 0.29007(13) 0.97797(13) 0.89959(7) 0.0435(8) Uani 1 1 d . A .
O7 O 0.37796(13) 0.76759(12) 0.96934(6) 0.0385(7) Uani 1 1 d . A .
O8 O 0.30519(14) 0.82752(13) 0.97016(7) 0.0448(8) Uani 1 1 d . A .
O9 O 0.52244(13) 0.74839(13) 0.90522(8) 0.0474(8) Uani 1 1 d . . .
O10 O 0.47907(13) 0.81972(14) 0.87778(7) 0.0451(8) Uani 1 1 d . . .
O11 O 0.27091(12) 0.98048(12) 0.82248(6) 0.0375(7) Uani 1 1 d . A .
O12 O 0.21043(14) 0.96650(13) 0.85820(7) 0.0444(8) Uani 1 1 d . A .
O13 O 0.09775(12) 0.73471(12) 0.82544(6) 0.0365(7) Uani 1 1 d . A .
O14 O 0.08340(13) 0.80433(13) 0.85695(7) 0.0449(8) Uani 1 1 d . A .
O15 O 0.25063(13) 0.81385(13) 0.76103(6) 0.0411(8) Uani 1 1 d . . .
O16 O 0.37875(17) 1.04511(17) 0.80933(8) 0.0736(12) Uani 1 1 d . . .
O20 O 0.6679(2) 0.5735(2) 1.0000 0.0721(17) Uani 1 2 d S . .
O21 O 0.8412(3) 0.8089(3) 1.0000 0.092(3) Uani 0.75 2 d SPU . .
O17 O 0.17296(19) 1.0333(2) 0.91338(10) 0.0936(15) Uani 1 1 d DU A 1
N4 N 0.1212(4) 1.1194(4) 0.9317(2) 0.126(3) Uani 0.50 1 d PDU A 1
C36 C 0.1619(7) 1.0878(4) 0.9150(4) 0.126(3) Uani 0.50 1 d PDU A 1
C37 C 0.1071(7) 1.1768(5) 0.9267(4) 0.126(3) Uani 0.50 1 d PDU A 1
C38 C 0.0927(7) 1.0890(6) 0.9557(3) 0.126(3) Uani 0.50 1 d PDU A 1

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 0.0285(3) 0.0252(3) 0.0289(3) 0.0012(2) 0.0023(2) 0.00172(19)
Cu2 0.0327(3) 0.0273(3) 0.0332(3) 0.0015(2) 0.0057(2) 0.0017(2)
Cu3 0.0339(4) 0.0295(4) 0.0336(4) 0.000 0.000 -0.0071(3)
Cu4 0.0286(4) 0.0250(3) 0.0280(4) 0.000 0.000 -0.0031(3)
C1 0.040(2) 0.026(2) 0.042(3) 0.002(2) 0.000(2) 0.0092(19)
C2 0.039(2) 0.031(2) 0.041(3) 0.002(2) 0.004(2) 0.0043(19)
C3 0.037(2) 0.030(2) 0.043(3) 0.005(2) 0.001(2) 0.0007(18)
C4 0.039(2) 0.031(2) 0.041(3) 0.010(2) 0.002(2) 0.0061(19)
C5 0.042(3) 0.042(3) 0.028(2) 0.004(2) 0.004(2) 0.002(2)
C6 0.042(3) 0.033(2) 0.055(3) 0.012(2) -0.005(2) 0.002(2)
C7 0.033(2) 0.030(2) 0.053(3) 0.008(2) -0.002(2) 0.0057(18)
C8 0.042(3) 0.034(2) 0.048(3) 0.010(2) 0.007(2) 0.006(2)
C9 0.043(3) 0.046(3) 0.059(3) 0.001(3) -0.008(3) 0.010(2)
C10 0.035(2) 0.024(2) 0.039(3) 0.007(2) -0.006(2) 0.0024(17)
C11 0.029(2) 0.031(2) 0.039(2) 0.008(2) -0.011(2) -0.0051(17)
C12 0.030(2) 0.038(2) 0.039(2) 0.011(2) -0.004(2) -0.0045(18)
C13 0.028(2) 0.040(2) 0.037(2) 0.007(2) -0.005(2) -0.0014(19)
C14 0.036(2) 0.036(2) 0.043(3) 0.011(2) -0.007(2) 0.0007(19)
C15 0.035(2) 0.035(2) 0.039(3) 0.003(2) -0.009(2) -0.0028(19)
C16 0.038(2) 0.037(2) 0.029(2) 0.012(2) -0.012(2) -0.008(2)
C17 0.042(2) 0.029(2) 0.031(2) 0.0054(19) -0.004(2) -0.0026(19)
C18 0.039(2) 0.035(2) 0.033(2) 0.005(2) -0.004(2) -0.0066(19)
C19 0.033(2) 0.035(2) 0.033(2) 0.008(2) -0.005(2) -0.0076(18)
C20 0.038(2) 0.037(2) 0.033(2) 0.006(2) -0.006(2) -0.0117(19)
C21 0.035(2) 0.045(3) 0.035(2) 0.003(2) -0.006(2) -0.0081(19)
C22 0.036(2) 0.040(2) 0.034(2) -0.001(2) -0.006(2) -0.0102(19)
C24 0.041(2) 0.041(3) 0.038(3) -0.001(2) 0.001(2) -0.008(2)
C23 0.035(2) 0.040(2) 0.034(2) 0.008(2) -0.005(2) -0.0057(19)
C25 0.035(2) 0.042(3) 0.040(3) -0.001(2) 0.000(2) -0.006(2)
C26 0.042(2) 0.042(2) 0.048(4) 0.000(2) 0.000(2) -0.008(3)
O1 0.0354(16) 0.0370(16) 0.0363(17) 0.0085(14) 0.0010(14) 0.0006(13)
O2 0.0436(18) 0.0405(17) 0.049(2) 0.0143(16) -0.0096(16) -0.0049(14)
O3 0.0474(19) 0.0465(19) 0.052(2) 0.0203(17) -0.0038(17) -0.0094(16)
O4 0.0397(17) 0.0358(16) 0.0356(17) 0.0070(14) 0.0002(14) 0.0009(13)
O5 0.0366(16) 0.0336(15) 0.0395(17) 0.0082(14) -0.0033(14) 0.0033(12)
O6 0.0451(19) 0.0428(18) 0.0428(18) 0.0089(15) 0.0033(16) 0.0088(15)
O7 0.0403(17) 0.0379(16) 0.0371(17) 0.0136(14) -0.0033(14) -0.0003(14)
O8 0.0475(19) 0.0427(18) 0.0441(19) 0.0152(15) 0.0096(16) 0.0100(15)
O9 0.0361(17) 0.0413(18) 0.065(2) 0.0187(17) -0.0078(16) 0.0033(14)
O10 0.0375(17) 0.0514(19) 0.0465(19) 0.0170(16) 0.0009(15) 0.0104(14)
O11 0.0366(16) 0.0341(16) 0.0417(18) 0.0031(14) 0.0003(14) -0.0066(13)
O12 0.0487(19) 0.0369(17) 0.048(2) 0.0017(15) 0.0032(17) -0.0110(14)
O13 0.0379(16) 0.0400(17) 0.0316(16) -0.0010(14) 0.0038(14) -0.0098(13)
O14 0.0499(19) 0.0404(17) 0.0445(19) -0.0037(16) 0.0108(16) -0.0167(15)
O15 0.0428(17) 0.0496(19) 0.0307(16) -0.0066(15) 0.0023(14) -0.0163(15)
O16 0.085(3) 0.070(2) 0.066(3) -0.006(2) 0.046(2) -0.011(2)
O20 0.047(3) 0.034(3) 0.135(5) 0.000 0.000 -0.010(2)
O21 0.050(4) 0.042(4) 0.186(9) 0.000 0.000 -0.031(3)
O17 0.070(3) 0.140(4) 0.070(3) 0.007(3) 0.029(2) 0.003(3)
N4 0.121(5) 0.124(5) 0.133(5) 0.012(5) 0.030(4) -0.003(4)
C36 0.121(5) 0.124(5) 0.133(5) 0.012(5) 0.030(4) -0.003(4)
C37 0.121(5) 0.124(5) 0.133(5) 0.012(5) 0.030(4) -0.003(4)
C38 0.121(5) 0.124(5) 0.133(5) 0.012(5) 0.030(4) -0.003(4)

_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 O11 1.944(3) . ?
Cu1 O5 1.946(3) . ?
Cu1 O13 1.954(3) 2_665 ?
Cu1 O1 1.968(3) 3_675 ?
Cu1 O16 2.111(3) . ?
Cu1 Cu2 2.6454(7) . ?
Cu2 O2 1.947(3) 3_675 ?
Cu2 O14 1.952(3) 2_665 ?
Cu2 O12 1.956(3) . ?
Cu2 O6 1.957(3) . ?
Cu2 O17 2.145(4) . ?
Cu3 O3 1.946(3) . ?
Cu3 O3 1.946(3) 11_557 ?
Cu3 O8 1.961(3) 4_565 ?
Cu3 O8 1.961(3) 10_567 ?
Cu3 O21 2.139(6) . ?
Cu3 Cu4 2.6371(9) . ?
Cu4 O4 1.941(3) . ?
Cu4 O4 1.941(3) 11_557 ?
Cu4 O7 1.975(3) 10_567 ?
Cu4 O7 1.975(3) 4_565 ?
Cu4 O20 2.118(5) . ?
C1 O1 1.243(5) . ?
C1 O2 1.258(5) . ?
C1 C2 1.492(6) . ?
C2 C3 1.370(6) . ?
C2 C8 1.403(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(6) . ?
C4 C5 1.499(6) . ?
C5 O4 1.254(5) . ?
C5 O3 1.256(5) . ?
C6 C7 1.398(6) . ?
C6 H6 0.9300 . ?
C7 O9 1.367(5) . ?
C7 C8 1.377(6) . ?
C8 H8 0.9300 . ?
C9 O10 1.375(5) . ?
C9 O9 1.427(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.253(5) . ?
C10 O6 1.255(5) . ?
C10 C11 1.507(5) . ?
C11 C17 1.370(6) . ?
C11 C12 1.384(6) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 O10 1.366(5) . ?
C13 C14 1.395(6) . ?
C14 C15 1.394(6) . ?
C14 H14 0.9300 . ?
C15 C17 1.380(6) . ?
C15 C16 1.513(6) . ?
C16 O8 1.235(5) . ?
C16 O7 1.242(5) . ?
C17 H17 0.9300 . ?
C18 O12 1.249(5) . ?
C18 O11 1.253(5) . ?
C18 C19 1.499(6) . ?
C19 C24 1.382(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 O15 1.368(5) . ?
C21 C22 1.382(6) . ?
C22 C23 1.388(6) . ?
C22 H22 0.9300 . ?
C24 C23 1.373(6) . ?
C24 H24 0.9300 . ?
C23 C25 1.496(6) . ?
C25 O14 1.248(5) . ?
C25 O13 1.260(5) . ?
C26 O15 1.422(5) 8_666 ?
C26 O15 1.423(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1 Cu1 1.968(3) 3_675 ?
O2 Cu2 1.947(3) 3_675 ?
O7 Cu4 1.975(3) 2_655 ?
O8 Cu3 1.961(3) 2_655 ?
O13 Cu1 1.954(3) 4_465 ?
O14 Cu2 1.952(3) 4_465 ?
O17 C36 1.312(8) . ?
N4 C37 1.414(9) . ?
N4 C36 1.446(9) . ?
N4 C38 1.495(9) . ?

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
O11 Cu1 O5 87.60(12) . . ?
O11 Cu1 O13 90.57(13) . 2_665 ?
O5 Cu1 O13 166.30(13) . 2_665 ?
O11 Cu1 O1 168.52(13) . 3_675 ?
O5 Cu1 O1 90.44(12) . 3_675 ?
O13 Cu1 O1 88.65(12) 2_665 3_675 ?
O11 Cu1 O16 96.49(14) . . ?
O5 Cu1 O16 96.83(15) . . ?
O13 Cu1 O16 96.87(15) 2_665 . ?
O1 Cu1 O16 94.97(14) 3_675 . ?
O11 Cu1 Cu2 83.45(9) . . ?
O5 Cu1 Cu2 81.95(9) . . ?
O13 Cu1 Cu2 84.35(9) 2_665 . ?
O1 Cu1 Cu2 85.07(9) 3_675 . ?
O16 Cu1 Cu2 178.78(13) . . ?
O2 Cu2 O14 88.50(14) 3_675 2_665 ?
O2 Cu2 O12 166.46(14) 3_675 . ?
O14 Cu2 O12 90.58(14) 2_665 . ?
O2 Cu2 O6 90.38(14) 3_675 . ?
O14 Cu2 O6 168.97(14) 2_665 . ?
O12 Cu2 O6 87.94(13) . . ?
O2 Cu2 O17 92.84(17) 3_675 . ?
O14 Cu2 O17 92.06(17) 2_665 . ?
O12 Cu2 O17 100.70(18) . . ?
O6 Cu2 O17 98.96(17) . . ?
O2 Cu2 Cu1 82.56(9) 3_675 . ?
O14 Cu2 Cu1 83.30(9) 2_665 . ?
O12 Cu2 Cu1 83.91(10) . . ?
O6 Cu2 Cu1 85.67(9) . . ?
O17 Cu2 Cu1 173.53(15) . . ?
O3 Cu3 O3 89.7(2) . 11_557 ?
O3 Cu3 O8 88.17(14) . 4_565 ?
O3 Cu3 O8 167.71(14) 11_557 4_565 ?
O3 Cu3 O8 167.71(14) . 10_567 ?
O3 Cu3 O8 88.16(14) 11_557 10_567 ?
O8 Cu3 O8 91.3(2) 4_565 10_567 ?
O3 Cu3 O21 96.28(18) . . ?
O3 Cu3 O21 96.28(18) 11_557 . ?
O8 Cu3 O21 95.98(18) 4_565 . ?
O8 Cu3 O21 95.98(18) 10_567 . ?
O3 Cu3 Cu4 82.52(10) . . ?
O3 Cu3 Cu4 82.52(10) 11_557 . ?
O8 Cu3 Cu4 85.20(9) 4_565 . ?
O8 Cu3 Cu4 85.20(9) 10_567 . ?
O21 Cu3 Cu4 178.3(2) . . ?
O4 Cu4 O4 87.40(17) . 11_557 ?
O4 Cu4 O7 167.79(13) . 10_567 ?
O4 Cu4 O7 88.23(12) 11_557 10_567 ?
O4 Cu4 O7 88.23(12) . 4_565 ?
O4 Cu4 O7 167.79(13) 11_557 4_565 ?
O7 Cu4 O7 93.73(18) 10_567 4_565 ?
O4 Cu4 O20 98.36(13) . . ?
O4 Cu4 O20 98.36(13) 11_557 . ?
O7 Cu4 O20 93.55(13) 10_567 . ?
O7 Cu4 O20 93.55(13) 4_565 . ?
O4 Cu4 Cu3 85.63(9) . . ?
O4 Cu4 Cu3 85.62(9) 11_557 . ?
O7 Cu4 Cu3 82.68(9) 10_567 . ?
O7 Cu4 Cu3 82.68(9) 4_565 . ?
O20 Cu4 Cu3 174.46(14) . . ?
O1 C1 O2 126.6(4) . . ?
O1 C1 C2 117.6(4) . . ?
O2 C1 C2 115.8(4) . . ?
C3 C2 C8 120.4(4) . . ?
C3 C2 C1 120.4(4) . . ?
C8 C2 C1 119.2(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C4 C3 119.9(4) . . ?
C6 C4 C5 120.4(4) . . ?
C3 C4 C5 119.7(4) . . ?
O4 C5 O3 126.1(4) . . ?
O4 C5 C4 118.0(4) . . ?
O3 C5 C4 116.0(4) . . ?
C4 C6 C7 120.0(4) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O9 C7 C8 125.3(4) . . ?
O9 C7 C6 114.5(4) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 C2 119.1(4) . . ?
C7 C8 H8 120.4 . . ?
C2 C8 H8 120.4 . . ?
O10 C9 O9 114.2(4) . . ?
O10 C9 H9A 108.7 . . ?
O9 C9 H9A 108.7 . . ?
O10 C9 H9B 108.7 . . ?
O9 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O5 C10 O6 126.1(4) . . ?
O5 C10 C11 117.4(4) . . ?
O6 C10 C11 116.5(4) . . ?
C17 C11 C12 120.3(4) . . ?
C17 C11 C10 121.0(4) . . ?
C12 C11 C10 118.6(4) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O10 C13 C12 116.0(4) . . ?
O10 C13 C14 123.5(4) . . ?
C12 C13 C14 120.4(4) . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C17 C15 C14 120.8(4) . . ?
C17 C15 C16 120.1(4) . . ?
C14 C15 C16 119.1(4) . . ?
O8 C16 O7 127.5(4) . . ?
O8 C16 C15 115.6(4) . . ?
O7 C16 C15 116.9(4) . . ?
C11 C17 C15 119.6(4) . . ?
C11 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
O12 C18 O11 125.8(4) . . ?
O12 C18 C19 117.0(4) . . ?
O11 C18 C19 117.2(4) . . ?
C24 C19 C20 119.6(4) . . ?
C24 C19 C18 120.0(4) . . ?
C20 C19 C18 120.3(4) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O15 C21 C20 114.8(4) . . ?
O15 C21 C22 124.7(4) . . ?
C20 C21 C22 120.6(4) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 C25 120.2(4) . . ?
C22 C23 C25 119.5(4) . . ?
O14 C25 O13 126.2(4) . . ?
O14 C25 C23 116.9(4) . . ?
O13 C25 C23 116.9(4) . . ?
O15 C26 O15 114.0(5) 8_666 . ?
O15 C26 H26A 108.8 8_666 . ?
O15 C26 H26A 108.8 . . ?
O15 C26 H26B 108.8 8_666 . ?
O15 C26 H26B 108.8 . . ?
H26A C26 H26B 107.6 . . ?
C1 O1 Cu1 120.6(3) . 3_675 ?
C1 O2 Cu2 124.4(3) . 3_675 ?
C5 O3 Cu3 124.5(3) . . ?
C5 O4 Cu4 121.2(3) . . ?
C10 O5 Cu1 125.2(3) . . ?
C10 O6 Cu2 119.6(3) . . ?
C16 O7 Cu4 123.1(3) . 2_655 ?
C16 O8 Cu3 120.8(3) . 2_655 ?
C7 O9 C9 117.1(4) . . ?
C13 O10 C9 119.8(4) . . ?
C18 O11 Cu1 122.9(3) . . ?
C18 O12 Cu2 122.5(3) . . ?
C25 O13 Cu1 121.9(3) . 4_465 ?
C25 O14 Cu2 123.4(3) . 4_465 ?
C21 O15 C26 118.0(3) . . ?
C36 O17 Cu2 102.3(6) . . ?
C37 N4 C36 123.9(7) . . ?
C37 N4 C38 118.6(7) . . ?
C36 N4 C38 117.5(6) . . ?
O17 C36 N4 131.8(10) . . ?

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
O11 Cu1 Cu2 O2 -174.29(13) . . . 3_675 ?
O5 Cu1 Cu2 O2 97.22(13) . . . 3_675 ?
O13 Cu1 Cu2 O2 -83.06(13) 2_665 . . 3_675 ?
O1 Cu1 Cu2 O2 6.07(13) 3_675 . . 3_675 ?
O16 Cu1 Cu2 O2 98(6) . . . 3_675 ?
O11 Cu1 Cu2 O14 -84.93(13) . . . 2_665 ?
O5 Cu1 Cu2 O14 -173.43(13) . . . 2_665 ?
O13 Cu1 Cu2 O14 6.30(13) 2_665 . . 2_665 ?
O1 Cu1 Cu2 O14 95.43(13) 3_675 . . 2_665 ?
O16 Cu1 Cu2 O14 -172(32) . . . 2_665 ?
O11 Cu1 Cu2 O12 6.37(13) . . . . ?
O5 Cu1 Cu2 O12 -82.12(13) . . . . ?
O13 Cu1 Cu2 O12 97.60(13) 2_665 . . . ?
O1 Cu1 Cu2 O12 -173.27(13) 3_675 . . . ?
O16 Cu1 Cu2 O12 -81(6) . . . . ?
O11 Cu1 Cu2 O6 94.76(13) . . . . ?
O5 Cu1 Cu2 O6 6.26(13) . . . . ?
O13 Cu1 Cu2 O6 -174.01(13) 2_665 . . . ?
O1 Cu1 Cu2 O6 -84.88(13) 3_675 . . . ?
O16 Cu1 Cu2 O6 7(6) . . . . ?
O11 Cu1 Cu2 O17 -129.3(12) . . . . ?
O5 Cu1 Cu2 O17 142.2(12) . . . . ?
O13 Cu1 Cu2 O17 -38.1(12) 2_665 . . . ?
O1 Cu1 Cu2 O17 51.0(12) 3_675 . . . ?
O16 Cu1 Cu2 O17 143(6) . . . . ?
O3 Cu3 Cu4 O4 -1.50(13) . . . . ?
O3 Cu3 Cu4 O4 89.22(14) 11_557 . . . ?
O8 Cu3 Cu4 O4 -90.28(13) 4_565 . . . ?
O8 Cu3 Cu4 O4 177.99(13) 10_567 . . . ?
O21 Cu3 Cu4 O4 43.86(9) . . . . ?
O3 Cu3 Cu4 O4 -89.22(14) . . . 11_557 ?
O3 Cu3 Cu4 O4 1.50(13) 11_557 . . 11_557 ?
O8 Cu3 Cu4 O4 -177.99(13) 4_565 . . 11_557 ?
O8 Cu3 Cu4 O4 90.28(13) 10_567 . . 11_557 ?
O21 Cu3 Cu4 O4 -43.86(9) . . . 11_557 ?
O3 Cu3 Cu4 O7 -177.99(14) . . . 10_567 ?
O3 Cu3 Cu4 O7 -87.27(14) 11_557 . . 10_567 ?
O8 Cu3 Cu4 O7 93.23(14) 4_565 . . 10_567 ?
O8 Cu3 Cu4 O7 1.50(13) 10_567 . . 10_567 ?
O21 Cu3 Cu4 O7 -132.63(9) . . . 10_567 ?
O3 Cu3 Cu4 O7 87.27(14) . . . 4_565 ?
O3 Cu3 Cu4 O7 177.99(14) 11_557 . . 4_565 ?
O8 Cu3 Cu4 O7 -1.50(13) 4_565 . . 4_565 ?
O8 Cu3 Cu4 O7 -93.23(14) 10_567 . . 4_565 ?
O21 Cu3 Cu4 O7 132.63(9) . . . 4_565 ?
O3 Cu3 Cu4 O20 134.64(10) . . . . ?
O3 Cu3 Cu4 O20 -134.64(10) 11_557 . . . ?
O8 Cu3 Cu4 O20 45.87(10) 4_565 . . . ?
O8 Cu3 Cu4 O20 -45.87(10) 10_567 . . . ?
O21 Cu3 Cu4 O20 180.0 . . . . ?
O1 C1 C2 C3 174.3(4) . . . . ?
O2 C1 C2 C3 -4.8(6) . . . . ?
O1 C1 C2 C8 -6.0(6) . . . . ?
O2 C1 C2 C8 175.0(4) . . . . ?
C8 C2 C3 C4 3.0(7) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C6 -4.0(7) . . . . ?
C2 C3 C4 C5 174.4(4) . . . . ?
C6 C4 C5 O4 9.2(7) . . . . ?
C3 C4 C5 O4 -169.2(4) . . . . ?
C6 C4 C5 O3 -170.0(4) . . . . ?
C3 C4 C5 O3 11.6(6) . . . . ?
C3 C4 C6 C7 1.4(7) . . . . ?
C5 C4 C6 C7 -176.9(4) . . . . ?
C4 C6 C7 O9 -177.6(4) . . . . ?
C4 C6 C7 C8 2.2(7) . . . . ?
O9 C7 C8 C2 176.6(4) . . . . ?
C6 C7 C8 C2 -3.2(7) . . . . ?
C3 C2 C8 C7 0.6(7) . . . . ?
C1 C2 C8 C7 -179.2(4) . . . . ?
O5 C10 C11 C17 -179.1(4) . . . . ?
O6 C10 C11 C17 1.4(6) . . . . ?
O5 C10 C11 C12 -2.9(6) . . . . ?
O6 C10 C11 C12 177.7(4) . . . . ?
C17 C11 C12 C13 1.2(6) . . . . ?
C10 C11 C12 C13 -175.1(4) . . . . ?
C11 C12 C13 O10 179.6(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
O10 C13 C14 C15 -179.9(4) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C17 -0.9(6) . . . . ?
C13 C14 C15 C16 176.9(4) . . . . ?
C17 C15 C16 O8 5.8(6) . . . . ?
C14 C15 C16 O8 -172.1(4) . . . . ?
C17 C15 C16 O7 -175.0(4) . . . . ?
C14 C15 C16 O7 7.2(6) . . . . ?
C12 C11 C17 C15 -0.5(6) . . . . ?
C10 C11 C17 C15 175.7(4) . . . . ?
C14 C15 C17 C11 0.4(6) . . . . ?
C16 C15 C17 C11 -177.4(4) . . . . ?
O12 C18 C19 C24 1.9(6) . . . . ?
O11 C18 C19 C24 -178.9(4) . . . . ?
O12 C18 C19 C20 -174.7(4) . . . . ?
O11 C18 C19 C20 4.5(6) . . . . ?
C24 C19 C20 C21 -1.1(6) . . . . ?
C18 C19 C20 C21 175.6(4) . . . . ?
C19 C20 C21 O15 -178.8(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
O15 C21 C22 C23 179.2(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C19 C24 C23 1.7(7) . . . . ?
C18 C19 C24 C23 -175.0(4) . . . . ?
C19 C24 C23 C22 -1.1(7) . . . . ?
C19 C24 C23 C25 178.5(4) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C21 C22 C23 C25 -179.7(4) . . . . ?
C24 C23 C25 O14 4.3(6) . . . . ?
C22 C23 C25 O14 -176.0(4) . . . . ?
C24 C23 C25 O13 -175.4(4) . . . . ?
C22 C23 C25 O13 4.3(6) . . . . ?
O2 C1 O1 Cu1 6.0(6) . . . 3_675 ?
C2 C1 O1 Cu1 -173.0(3) . . . 3_675 ?
O1 C1 O2 Cu2 2.5(6) . . . 3_675 ?
C2 C1 O2 Cu2 -178.6(3) . . . 3_675 ?
O4 C5 O3 Cu3 0.8(7) . . . . ?
C4 C5 O3 Cu3 179.9(3) . . . . ?
O3 Cu3 O3 C5 -81.5(4) 11_557 . . . ?
O8 Cu3 O3 C5 86.4(4) 4_565 . . . ?
O8 Cu3 O3 C5 -1.4(9) 10_567 . . . ?
O21 Cu3 O3 C5 -177.8(4) . . . . ?
Cu4 Cu3 O3 C5 1.0(4) . . . . ?
O3 C5 O4 Cu4 -2.8(6) . . . . ?
C4 C5 O4 Cu4 178.0(3) . . . . ?
O4 Cu4 O4 C5 88.4(3) 11_557 . . . ?
O7 Cu4 O4 C5 19.3(8) 10_567 . . . ?
O7 Cu4 O4 C5 -80.2(3) 4_565 . . . ?
O20 Cu4 O4 C5 -173.5(3) . . . . ?
Cu3 Cu4 O4 C5 2.6(3) . . . . ?
O6 C10 O5 Cu1 -6.3(6) . . . . ?
C11 C10 O5 Cu1 174.2(3) . . . . ?
O11 Cu1 O5 C10 -86.4(3) . . . . ?
O13 Cu1 O5 C10 -3.8(7) 2_665 . . . ?
O1 Cu1 O5 C10 82.3(3) 3_675 . . . ?
O16 Cu1 O5 C10 177.4(3) . . . . ?
Cu2 Cu1 O5 C10 -2.6(3) . . . . ?
O5 C10 O6 Cu2 14.5(6) . . . . ?
C11 C10 O6 Cu2 -166.0(3) . . . . ?
O2 Cu2 O6 C10 -94.5(3) 3_675 . . . ?
O14 Cu2 O6 C10 -10.3(9) 2_665 . . . ?
O12 Cu2 O6 C10 72.1(3) . . . . ?
O17 Cu2 O6 C10 172.6(3) . . . . ?
Cu1 Cu2 O6 C10 -12.0(3) . . . . ?
O8 C16 O7 Cu4 8.8(6) . . . 2_655 ?
C15 C16 O7 Cu4 -170.3(3) . . . 2_655 ?
O7 C16 O8 Cu3 -10.7(6) . . . 2_655 ?
C15 C16 O8 Cu3 168.4(3) . . . 2_655 ?
C8 C7 O9 C9 13.6(7) . . . . ?
C6 C7 O9 C9 -166.6(4) . . . . ?
O10 C9 O9 C7 -67.0(5) . . . . ?
C12 C13 O10 C9 -156.6(4) . . . . ?
C14 C13 O10 C9 24.8(6) . . . . ?
O9 C9 O10 C13 -72.4(5) . . . . ?
O12 C18 O11 Cu1 14.4(6) . . . . ?
C19 C18 O11 Cu1 -164.7(3) . . . . ?
O5 Cu1 O11 C18 70.0(3) . . . . ?
O13 Cu1 O11 C18 -96.4(3) 2_665 . . . ?
O1 Cu1 O11 C18 -10.3(8) 3_675 . . . ?
O16 Cu1 O11 C18 166.7(3) . . . . ?
Cu2 Cu1 O11 C18 -12.1(3) . . . . ?
O11 C18 O12 Cu2 -5.3(6) . . . . ?
C19 C18 O12 Cu2 173.7(3) . . . . ?
O2 Cu2 O12 C18 -5.9(8) 3_675 . . . ?
O14 Cu2 O12 C18 80.1(3) 2_665 . . . ?
O6 Cu2 O12 C18 -89.0(3) . . . . ?
O17 Cu2 O12 C18 172.3(4) . . . . ?
Cu1 Cu2 O12 C18 -3.1(3) . . . . ?
O14 C25 O13 Cu1 0.8(7) . . . 4_465 ?
C23 C25 O13 Cu1 -179.6(3) . . . 4_465 ?
O13 C25 O14 Cu2 8.1(7) . . . 4_465 ?
C23 C25 O14 Cu2 -171.6(3) . . . 4_465 ?
C20 C21 O15 C26 171.6(4) . . . . ?
C22 C21 O15 C26 -7.1(6) . . . . ?
O15 C26 O15 C21 67.0(3) 8_666 . . . ?
O2 Cu2 O17 C36 44.5(10) 3_675 . . . ?
O14 Cu2 O17 C36 -44.1(10) 2_665 . . . ?
O12 Cu2 O17 C36 -135.1(10) . . . . ?
O6 Cu2 O17 C36 135.3(10) . . . . ?
Cu1 Cu2 O17 C36 -0.1(18) . . . . ?
Cu2 O17 C36 N4 177.5(15) . . . . ?
C37 N4 C36 O17 -166.8(19) . . . . ?
C38 N4 C36 O17 13.2(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.091