Electronic Supplementary Material for CrystEngComm
This Journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Stuart James'
_publ_contact_author_address     
;
School of Chemistry
The Queen's University of Belfast
David Keir Building
Stranmillis Road
Belfast
BT9 5AG
UNITED KINGDOM
;

_publ_contact_author_email       S.JAMES@QUEENS-BELFAST.AC.UK

_publ_section_title              
;
A pillared-grid MOF with large pores based on the
Cu2(O2CR)4 paddle-wheel
;
loop_
_publ_author_name
'Stuart James'
'Claudio Mendicute Fierro'
'Mark Nieuwenhuyzen'
'Anne Pichon'

data_ap146em
_database_code_depnum_ccdc_archive 'CCDC 636895'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 Cu2 N2 O8'
_chemical_formula_weight         763.67

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.941(3)
_cell_length_b                   15.075(3)
_cell_length_c                   15.075(3)
_cell_angle_alpha                82.15(3)
_cell_angle_beta                 87.23(3)
_cell_angle_gamma                87.23(3)
_cell_volume                     3132.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
Ratio of minimum to maximum transmission: 0.643932
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20076
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1737
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10702
_reflns_number_gt                5897
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1254P)^2^+47.6600P] 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    calc
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10702
_refine_ls_number_parameters     402
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1425
_refine_ls_wR_factor_ref         0.4106
_refine_ls_wR_factor_gt          0.3683
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.008
_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 0.20602(9) -0.15934(8) 0.61730(10) 0.0279(4) Uani 1 1 d . . .
Cu2 Cu 0.39503(10) -0.16514(8) 0.61007(10) 0.0280(4) Uani 1 1 d . . .
O1A O 0.2197(6) -0.1493(7) 0.4881(6) 0.053(3) Uani 1 1 d . . .
O2A O 0.3784(6) -0.1545(7) 0.4801(6) 0.047(2) Uani 1 1 d . A .
C1A C 0.2984(9) -0.1540(7) 0.4453(9) 0.036(3) Uani 1 1 d . A .
C2A C 0.2974(9) -0.1558(9) 0.3465(9) 0.041(3) Uani 0.50 1 d P A 1
C3A C 0.2183(18) -0.1341(18) 0.3014(17) 0.032(6) Uiso 0.50 1 d P A 1
H3A H 0.1605 -0.1193 0.3332 0.039 Uiso 0.50 1 calc PR A 1
C4A C 0.2178(19) -0.133(2) 0.2062(18) 0.039(6) Uiso 0.50 1 d P A 1
H4A H 0.1635 -0.1087 0.1737 0.047 Uiso 0.50 1 calc PR A 1
C5A C 0.2952(12) -0.1653(11) 0.1643(11) 0.060(4) Uiso 0.50 1 d P A 1
C6A C 0.379(3) -0.187(3) 0.215(3) 0.070(14) Uiso 0.50 1 d P A 1
H6A H 0.4369 -0.2081 0.1865 0.085 Uiso 0.50 1 calc PR A 1
C7A C 0.377(3) -0.179(3) 0.296(3) 0.055(12) Uiso 0.50 1 d P A 1
H7A H 0.4355 -0.1900 0.3264 0.066 Uiso 0.50 1 calc PR A 1
C2A" C 0.2974(9) -0.1558(9) 0.3465(9) 0.041(3) Uani 0.50 1 d P A 2
C3A" C 0.218(3) -0.184(3) 0.313(3) 0.097(14) Uiso 0.50 1 d P A 2
H3A" H 0.1658 -0.2049 0.3524 0.116 Uiso 0.50 1 calc PR A 2
C4A" C 0.212(3) -0.182(3) 0.217(3) 0.083(12) Uiso 0.50 1 d P A 2
H4A" H 0.1528 -0.1915 0.1914 0.100 Uiso 0.50 1 calc PR A 2
C5A" C 0.2952(12) -0.1653(11) 0.1643(11) 0.060(4) Uiso 0.50 1 d P A 2
C6A" C 0.379(2) -0.158(2) 0.205(2) 0.034(7) Uiso 0.50 1 d P A 2
H6A" H 0.4373 -0.1560 0.1696 0.040 Uiso 0.50 1 calc PR A 2
C7A" C 0.383(2) -0.152(2) 0.295(2) 0.038(9) Uiso 0.50 1 d P A 2
H7A" H 0.4420 -0.1461 0.3215 0.046 Uiso 0.50 1 calc PR A 2
C8A C 0.2935(11) -0.1689(13) 0.0650(11) 0.068(5) Uani 0.50 1 d P A 1
C9A C 0.208(3) -0.132(3) 0.017(3) 0.076(11) Uiso 0.50 1 d P A 1
H9A H 0.1550 -0.1066 0.0477 0.091 Uiso 0.50 1 calc PR A 1
C10A C 0.209(3) -0.136(3) -0.075(2) 0.069(10) Uiso 0.50 1 d P A 1
H10A H 0.1555 -0.1121 -0.1090 0.082 Uiso 0.50 1 calc PR A 1
C11A C 0.2910(10) -0.1757(9) -0.1194(9) 0.047(3) Uiso 0.50 1 d P A 1
C12A C 0.374(2) -0.215(2) -0.072(2) 0.050(8) Uiso 0.50 1 d P A 1
H12A H 0.4263 -0.2434 -0.1011 0.060 Uiso 0.50 1 calc PR A 1
C13A C 0.372(2) -0.207(2) 0.018(2) 0.048(7) Uiso 0.50 1 d P A 1
H13A H 0.4267 -0.2288 0.0502 0.058 Uiso 0.50 1 calc PR A 1
C8A" C 0.2935(11) -0.1689(13) 0.0650(11) 0.068(5) Uani 0.50 1 d P A 2
C9A" C 0.213(2) -0.187(2) 0.0256(19) 0.043(7) Uiso 0.50 1 d P A 2
H9A" H 0.1548 -0.1970 0.0606 0.051 Uiso 0.50 1 calc PR A 2
C10" C 0.215(2) -0.192(2) -0.0644(18) 0.042(6) Uiso 0.50 1 d P A 2
H10" H 0.1578 -0.2087 -0.0892 0.050 Uiso 0.50 1 calc PR A 2
C11" C 0.2910(10) -0.1757(9) -0.1194(9) 0.047(3) Uiso 0.50 1 d P A 2
C12" C 0.387(2) -0.171(2) -0.076(2) 0.046(7) Uiso 0.50 1 d P A 2
H12" H 0.4462 -0.1782 -0.1084 0.055 Uiso 0.50 1 calc PR A 2
C13" C 0.382(3) -0.157(3) 0.003(2) 0.069(10) Uiso 0.50 1 d P A 2
H13" H 0.4384 -0.1368 0.0263 0.083 Uiso 0.50 1 calc PR A 2
C14A C 0.2948(9) -0.1748(9) -0.2173(9) 0.039(3) Uiso 1 1 d . . .
O3A O 0.2132(7) -0.1691(8) -0.2527(6) 0.061(3) Uani 1 1 d . . .
O4A O 0.3721(6) -0.1796(7) -0.2593(6) 0.052(3) Uani 1 1 d . . .
O1B O 0.3758(6) -0.0364(6) 0.6038(6) 0.042(2) Uiso 1 1 d . B .
O2B O 0.2179(6) -0.0292(5) 0.6112(7) 0.048(2) Uani 1 1 d . . .
C1B C 0.2998(8) 0.0053(8) 0.6085(9) 0.033(3) Uani 1 1 d . B .
C2B C 0.3007(9) 0.1045(8) 0.6063(9) 0.039(3) Uani 0.50 1 d P B 1
C3B C 0.393(2) 0.148(2) 0.582(2) 0.029(9) Uiso 0.50 1 d P B 1
H3B H 0.4497 0.1147 0.5666 0.035 Uiso 0.50 1 calc PR B 1
C4B C 0.390(2) 0.2375(18) 0.582(2) 0.023(7) Uiso 0.50 1 d P B 1
H4B H 0.4471 0.2688 0.5651 0.028 Uiso 0.50 1 calc PR B 1
C5B C 0.3038(10) 0.2889(9) 0.6086(11) 0.053(4) Uani 0.50 1 d P B 1
C6B C 0.219(2) 0.244(2) 0.638(2) 0.049(9) Uiso 0.50 1 d P B 1
H6B H 0.1638 0.2760 0.6590 0.059 Uiso 0.50 1 calc PR B 1
C7B C 0.216(2) 0.153(2) 0.637(2) 0.042(9) Uiso 0.50 1 d P B 1
H7B H 0.1598 0.1217 0.6567 0.050 Uiso 0.50 1 calc PR B 1
C2B# C 0.3007(9) 0.1045(8) 0.6063(9) 0.039(3) Uani 0.50 1 d P B 2
C3B# C 0.3819(19) 0.1478(17) 0.6062(19) 0.019(7) Uiso 0.50 1 d P B 2
H3B# H 0.4406 0.1133 0.6035 0.023 Uiso 0.50 1 calc PR B 2
C4B# C 0.388(2) 0.237(2) 0.610(2) 0.038(10) Uiso 0.50 1 d P B 2
H4B# H 0.4485 0.2627 0.6128 0.046 Uiso 0.50 1 calc PR B 2
C5B# C 0.3038(10) 0.2889(9) 0.6086(11) 0.053(4) Uani 0.50 1 d P B 2
C6B# C 0.220(2) 0.2514(19) 0.603(2) 0.033(7) Uiso 0.50 1 d P B 2
H6B# H 0.1632 0.2884 0.5977 0.039 Uiso 0.50 1 calc PR B 2
C7B# C 0.214(2) 0.1580(18) 0.605(2) 0.030(7) Uiso 0.50 1 d P B 2
H7B# H 0.1534 0.1316 0.6055 0.036 Uiso 0.50 1 calc PR B 2
C8B C 0.3062(11) 0.3878(9) 0.6086(12) 0.056(4) Uani 0.50 1 d P B 1
C9B C 0.376(2) 0.439(2) 0.567(2) 0.051(7) Uiso 0.50 1 d P B 1
H9B H 0.4248 0.4124 0.5322 0.061 Uiso 0.50 1 calc PR B 1
C10B C 0.377(2) 0.5289(19) 0.574(2) 0.046(7) Uiso 0.50 1 d P B 1
H10B H 0.4311 0.5606 0.5492 0.055 Uiso 0.50 1 calc PR B 1
C11B C 0.3099(9) 0.5729(8) 0.6129(10) 0.044(3) Uani 0.50 1 d P B 1
C12B C 0.226(2) 0.5239(18) 0.6567(19) 0.044(6) Uiso 0.50 1 d P B 1
H12B H 0.1747 0.5540 0.6863 0.052 Uiso 0.50 1 calc PR B 1
C13B C 0.225(2) 0.4324(18) 0.6523(19) 0.045(7) Uiso 0.50 1 d P B 1
H13B H 0.1720 0.3989 0.6775 0.054 Uiso 0.50 1 calc PR B 1
C8B# C 0.3062(11) 0.3878(9) 0.6086(12) 0.056(4) Uani 0.50 1 d P B 2
C9B# C 0.3967(19) 0.4292(17) 0.6303(17) 0.038(6) Uiso 0.50 1 d P B 2
H9B# H 0.4547 0.3941 0.6394 0.046 Uiso 0.50 1 calc PR B 2
C10# C 0.3931(17) 0.5186(16) 0.6365(17) 0.033(5) Uiso 0.50 1 d P B 2
H10# H 0.4470 0.5450 0.6570 0.039 Uiso 0.50 1 calc PR B 2
C11# C 0.3099(9) 0.5729(8) 0.6129(10) 0.044(3) Uani 0.50 1 d P B 2
C12# C 0.233(2) 0.532(2) 0.585(2) 0.061(8) Uiso 0.50 1 d P B 2
H12# H 0.1785 0.5688 0.5666 0.073 Uiso 0.50 1 calc PR B 2
C13# C 0.232(3) 0.443(2) 0.582(2) 0.065(9) Uiso 0.50 1 d P B 2
H13# H 0.1767 0.4196 0.5602 0.079 Uiso 0.50 1 calc PR B 2
C14B C 0.3089(9) 0.6697(8) 0.6167(8) 0.032(3) Uiso 1 1 d . . .
O3B O 0.3878(6) 0.7060(5) 0.6146(7) 0.050(3) Uani 1 1 d . . .
O4B O 0.2293(6) 0.7097(5) 0.6227(8) 0.057(3) Uani 1 1 d . . .
N1C N 0.5461(7) -0.1654(7) 0.6185(7) 0.038(3) Uani 0.50 1 d P . 1
C2C C 0.6023(15) -0.2412(15) 0.6409(17) 0.017(5) Uiso 0.50 1 d P . 1
H2C H 0.5706 -0.2961 0.6545 0.020 Uiso 0.50 1 calc PR . 1
C3C C 0.6981(18) -0.2451(17) 0.6456(19) 0.023(7) Uiso 0.50 1 d P . 1
H3C H 0.7320 -0.3005 0.6630 0.028 Uiso 0.50 1 calc PR . 1
C4C C 0.7476(9) -0.1650(8) 0.6240(9) 0.038(3) Uani 0.50 1 d P . 1
C5C C 0.6932(16) -0.0862(15) 0.6041(17) 0.015(6) Uiso 0.50 1 d P . 1
H5C H 0.7225 -0.0300 0.5912 0.018 Uiso 0.50 1 calc PR . 1
C6C C 0.595(2) -0.0921(19) 0.604(2) 0.022(8) Uiso 0.50 1 d P . 1
H6C H 0.5592 -0.0372 0.5918 0.027 Uiso 0.50 1 calc PR . 1
N1C' N 0.5461(7) -0.1654(7) 0.6185(7) 0.038(3) Uani 0.50 1 d P . 2
C2C' C 0.5995(16) -0.2413(16) 0.6084(18) 0.019(6) Uiso 0.50 1 d P . 2
H2C' H 0.5686 -0.2928 0.5961 0.023 Uiso 0.50 1 calc PR . 2
C3C' C 0.6999(18) -0.2451(17) 0.6159(19) 0.023(7) Uiso 0.50 1 d P . 2
H3C' H 0.7355 -0.3004 0.6155 0.028 Uiso 0.50 1 calc PR . 2
C4C' C 0.7476(9) -0.1650(8) 0.6240(9) 0.038(3) Uani 0.50 1 d P . 2
C5C' C 0.6890(19) -0.0831(18) 0.633(2) 0.027(7) Uiso 0.50 1 d P . 2
H5C' H 0.7174 -0.0294 0.6429 0.033 Uiso 0.50 1 calc PR . 2
C6C' C 0.593(2) -0.087(2) 0.628(2) 0.024(8) Uiso 0.50 1 d P . 2
H6C' H 0.5543 -0.0337 0.6298 0.029 Uiso 0.50 1 calc PR . 2
C7C C 0.8528(9) -0.1641(8) 0.6241(9) 0.039(3) Uani 0.50 1 d P . 1
C8C C 0.9071(14) -0.2331(14) 0.6750(14) 0.021(4) Uiso 0.50 1 d P . 1
H8C H 0.8766 -0.2809 0.7116 0.026 Uiso 0.50 1 calc PR . 1
C9C C 1.0048(13) -0.2287(12) 0.6695(13) 0.015(4) Uiso 0.50 1 d P . 1
H9C H 1.0415 -0.2758 0.7022 0.018 Uiso 0.50 1 calc PR . 1
N10C N 1.0531(7) -0.1613(7) 0.6204(7) 0.035(2) Uani 0.50 1 d P . 1
C11C C 1.0021(16) -0.1006(15) 0.5717(16) 0.029(5) Uiso 0.50 1 d P . 1
H11C H 1.0351 -0.0557 0.5332 0.034 Uiso 0.50 1 calc PR . 1
C12C C 0.9013(19) -0.0970(18) 0.5723(18) 0.041(6) Uiso 0.50 1 d P . 1
H12C H 0.8673 -0.0493 0.5377 0.050 Uiso 0.50 1 calc PR . 1
C7C' C 0.8528(9) -0.1641(8) 0.6241(9) 0.039(3) Uani 0.50 1 d PD . 2
C8C' C 0.909(3) -0.225(3) 0.594(2) 0.102(14) Uiso 0.50 1 d PD . 2
H8C' H 0.8810 -0.2744 0.5737 0.122 Uiso 0.50 1 calc PR . 2
C9C' C 1.010(3) -0.221(3) 0.590(2) 0.092(12) Uiso 0.50 1 d PD . 2
H9C' H 1.0473 -0.2653 0.5626 0.111 Uiso 0.50 1 calc PR . 2
N10' N 1.0531(7) -0.1613(7) 0.6204(7) 0.035(2) Uani 0.50 1 d PD . 2
C11''' C 0.996(3) -0.099(3) 0.644(3) 0.088(12) Uiso 0.50 1 d PD . 2
H11''' H 1.0267 -0.0480 0.6577 0.106 Uiso 0.50 1 calc PR . 2
C12''' C 0.896(3) -0.095(3) 0.652(3) 0.091(12) Uiso 0.50 1 d PD . 2
H12''' H 0.8605 -0.0472 0.6752 0.109 Uiso 0.50 1 calc PR . 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 0.0247(8) 0.0152(7) 0.0438(10) -0.0023(6) -0.0049(6) -0.0015(5)
Cu2 0.0249(8) 0.0138(7) 0.0449(10) -0.0015(6) -0.0032(6) -0.0008(5)
O1A 0.029(5) 0.082(8) 0.051(6) -0.017(5) -0.007(4) 0.009(5)
O2A 0.031(5) 0.070(7) 0.040(5) -0.010(5) 0.001(4) -0.012(4)
C1A 0.041(8) 0.013(6) 0.053(8) 0.002(5) -0.006(6) 0.000(5)
C2A 0.041(7) 0.035(7) 0.050(8) -0.012(6) -0.012(6) 0.004(6)
C2A" 0.041(7) 0.035(7) 0.050(8) -0.012(6) -0.012(6) 0.004(6)
C8A 0.046(9) 0.115(15) 0.050(10) -0.029(10) -0.007(7) -0.009(9)
C8A" 0.046(9) 0.115(15) 0.050(10) -0.029(10) -0.007(7) -0.009(9)
O3A 0.043(6) 0.107(9) 0.031(5) -0.009(5) 0.006(4) -0.007(6)
O4A 0.024(5) 0.084(8) 0.048(6) -0.013(5) 0.005(4) -0.002(5)
O2B 0.040(5) 0.015(4) 0.090(8) -0.006(4) -0.008(5) 0.002(4)
C1B 0.026(6) 0.024(6) 0.051(8) -0.010(5) -0.002(5) -0.006(5)
C2B 0.034(7) 0.021(6) 0.062(9) -0.008(6) -0.008(6) 0.000(5)
C5B 0.046(8) 0.024(7) 0.091(12) -0.012(7) -0.010(8) -0.005(6)
C2B# 0.034(7) 0.021(6) 0.062(9) -0.008(6) -0.008(6) 0.000(5)
C5B# 0.046(8) 0.024(7) 0.091(12) -0.012(7) -0.010(8) -0.005(6)
C8B 0.050(9) 0.020(7) 0.099(13) -0.014(7) -0.020(8) 0.008(6)
C11B 0.037(7) 0.026(7) 0.070(10) -0.008(6) -0.012(7) -0.003(5)
C8B# 0.050(9) 0.020(7) 0.099(13) -0.014(7) -0.020(8) 0.008(6)
C11# 0.037(7) 0.026(7) 0.070(10) -0.008(6) -0.012(7) -0.003(5)
O3B 0.026(5) 0.019(4) 0.106(8) -0.010(5) -0.006(5) -0.002(4)
O4B 0.032(5) 0.019(4) 0.122(9) -0.008(5) -0.013(5) -0.005(4)
N1C 0.032(6) 0.029(6) 0.052(7) 0.001(5) -0.009(5) 0.003(4)
C4C 0.029(7) 0.027(7) 0.056(9) 0.002(6) 0.008(6) -0.004(5)
N1C' 0.032(6) 0.029(6) 0.052(7) 0.001(5) -0.009(5) 0.003(4)
C4C' 0.029(7) 0.027(7) 0.056(9) 0.002(6) 0.008(6) -0.004(5)
C7C 0.024(6) 0.022(6) 0.069(9) 0.000(6) 0.000(6) -0.006(5)
N10C 0.033(6) 0.024(5) 0.047(7) 0.000(5) -0.009(5) -0.003(4)
C7C' 0.024(6) 0.022(6) 0.069(9) 0.000(6) 0.000(6) -0.006(5)
N10' 0.033(6) 0.024(5) 0.047(7) 0.000(5) -0.009(5) -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 O1A 1.934(10) . ?
Cu1 O3A 1.952(9) 1_556 ?
Cu1 O2B 1.967(8) . ?
Cu1 O4B 1.977(8) 1_545 ?
Cu1 N10' 2.132(10) 1_455 ?
Cu1 N10C 2.132(10) 1_455 ?
Cu1 Cu2 2.6297(19) . ?
Cu2 O1B 1.937(9) . ?
Cu2 O3B 1.942(8) 1_545 ?
Cu2 O4A 1.964(9) 1_556 ?
Cu2 O2A 1.968(9) . ?
Cu2 N1C 2.116(10) . ?
O1A C1A 1.249(15) . ?
O2A C1A 1.254(15) . ?
C1A C2A 1.494(18) . ?
C2A C3A 1.33(3) . ?
C2A C7A 1.37(4) . ?
C3A C4A 1.43(4) . ?
C4A C5A 1.33(3) . ?
C5A C6A 1.43(5) . ?
C5A C8A 1.51(2) . ?
C6A C7A 1.25(5) . ?
C3A" C4A" 1.45(6) . ?
C6A" C7A" 1.38(4) . ?
C8A C13A 1.42(3) . ?
C8A C9A 1.46(4) . ?
C9A C10A 1.41(5) . ?
C10A C11A 1.44(4) . ?
C11A C12A 1.45(3) . ?
C11A C14A 1.472(18) . ?
C12A C13A 1.37(4) . ?
C9A" C10" 1.37(4) . ?
C12" C13" 1.24(4) . ?
C14A O4A 1.227(15) . ?
C14A O3A 1.275(15) . ?
O3A Cu1 1.952(9) 1_554 ?
O4A Cu2 1.964(9) 1_554 ?
O1B C1B 1.210(14) . ?
O2B C1B 1.273(14) . ?
C1B C2B 1.491(16) . ?
C2B C7B 1.44(3) . ?
C2B C3B 1.47(3) . ?
C3B C4B 1.36(4) . ?
C4B C5B 1.47(3) . ?
C5B C6B 1.42(4) . ?
C5B C8B 1.493(17) . ?
C6B C7B 1.38(4) . ?
C3B# C4B# 1.36(4) . ?
C6B# C7B# 1.41(4) . ?
C8B C9B 1.34(3) . ?
C8B C13B 1.46(3) . ?
C9B C10B 1.38(4) . ?
C10B C11B 1.28(3) . ?
C11B C14B 1.468(17) . ?
C11B C12B 1.50(3) . ?
C12B C13B 1.39(4) . ?
C9B# C10# 1.36(3) . ?
C12# C13# 1.35(4) . ?
C14B O4B 1.241(14) . ?
C14B O3B 1.249(14) . ?
O3B Cu2 1.942(8) 1_565 ?
O4B Cu1 1.977(8) 1_565 ?
N1C C6C 1.32(3) . ?
N1C C2C 1.37(2) . ?
C2C C3C 1.34(3) . ?
C3C C4C 1.41(3) . ?
C4C C5C 1.38(3) . ?
C4C C7C 1.468(16) . ?
C5C C6C 1.37(4) . ?
C2C' C3C' 1.41(3) . ?
C5C' C6C' 1.36(4) . ?
C7C C12C 1.37(3) . ?
C7C C8C 1.42(2) . ?
C8C C9C 1.36(3) . ?
C9C N10C 1.36(2) . ?
N10C C11C 1.30(2) . ?
N10C Cu1 2.132(10) 1_655 ?
C11C C12C 1.40(3) . ?
C8C' C9C' 1.41(6) . ?
C11' C12' 1.40(5) . ?

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
O1A Cu1 O3A 171.4(4) . 1_556 ?
O1A Cu1 O2B 90.2(4) . . ?
O3A Cu1 O2B 88.5(5) 1_556 . ?
O1A Cu1 O4B 88.7(5) . 1_545 ?
O3A Cu1 O4B 90.4(5) 1_556 1_545 ?
O2B Cu1 O4B 165.7(4) . 1_545 ?
O1A Cu1 N10' 94.3(4) . 1_455 ?
O3A Cu1 N10' 94.3(4) 1_556 1_455 ?
O2B Cu1 N10' 98.2(4) . 1_455 ?
O4B Cu1 N10' 96.1(4) 1_545 1_455 ?
O1A Cu1 N10C 94.3(4) . 1_455 ?
O3A Cu1 N10C 94.3(4) 1_556 1_455 ?
O2B Cu1 N10C 98.2(4) . 1_455 ?
O4B Cu1 N10C 96.1(4) 1_545 1_455 ?
N10' Cu1 N10C 0.0(5) 1_455 1_455 ?
O1A Cu1 Cu2 84.4(3) . . ?
O3A Cu1 Cu2 87.0(3) 1_556 . ?
O2B Cu1 Cu2 84.6(3) . . ?
O4B Cu1 Cu2 81.1(3) 1_545 . ?
N10' Cu1 Cu2 177.0(3) 1_455 . ?
N10C Cu1 Cu2 177.0(3) 1_455 . ?
O1B Cu2 O3B 169.0(4) . 1_545 ?
O1B Cu2 O4A 90.7(4) . 1_556 ?
O3B Cu2 O4A 88.7(5) 1_545 1_556 ?
O1B Cu2 O2A 89.4(4) . . ?
O3B Cu2 O2A 88.0(4) 1_545 . ?
O4A Cu2 O2A 163.7(4) 1_556 . ?
O1B Cu2 N1C 95.1(4) . . ?
O3B Cu2 N1C 95.9(4) 1_545 . ?
O4A Cu2 N1C 93.4(4) 1_556 . ?
O2A Cu2 N1C 102.8(4) . . ?
O1B Cu2 Cu1 82.6(3) . . ?
O3B Cu2 Cu1 86.5(2) 1_545 . ?
O4A Cu2 Cu1 80.7(3) 1_556 . ?
O2A Cu2 Cu1 83.1(3) . . ?
N1C Cu2 Cu1 173.7(3) . . ?
C1A O1A Cu1 124.2(8) . . ?
C1A O2A Cu2 123.9(8) . . ?
O1A C1A O2A 123.7(12) . . ?
O1A C1A C2A 118.3(11) . . ?
O2A C1A C2A 117.9(12) . . ?
C3A C2A C7A 116(2) . . ?
C3A C2A C1A 121.5(16) . . ?
C7A C2A C1A 123(2) . . ?
C2A C3A C4A 122(2) . . ?
C5A C4A C3A 118(2) . . ?
C4A C5A C6A 118(3) . . ?
C4A C5A C8A 119.0(17) . . ?
C6A C5A C8A 123(2) . . ?
C7A C6A C5A 120(4) . . ?
C6A C7A C2A 126(4) . . ?
C13A C8A C9A 120(2) . . ?
C13A C8A C5A 121.6(18) . . ?
C9A C8A C5A 119(2) . . ?
C10A C9A C8A 117(3) . . ?
C9A C10A C11A 120(3) . . ?
C10A C11A C12A 123(2) . . ?
C10A C11A C14A 120.2(18) . . ?
C12A C11A C14A 116.8(17) . . ?
C13A C12A C11A 115(3) . . ?
C12A C13A C8A 125(3) . . ?
O4A C14A O3A 124.3(12) . . ?
O4A C14A C11A 120.9(12) . . ?
O3A C14A C11A 114.9(11) . . ?
C14A O3A Cu1 119.9(8) . 1_554 ?
C14A O4A Cu2 127.7(9) . 1_554 ?
C1B O1B Cu2 126.8(8) . . ?
C1B O2B Cu1 121.4(8) . . ?
O1B C1B O2B 124.4(11) . . ?
O1B C1B C2B 118.5(10) . . ?
O2B C1B C2B 117.1(10) . . ?
C7B C2B C3B 123(2) . . ?
C7B C2B C1B 119.6(16) . . ?
C3B C2B C1B 117.4(15) . . ?
C4B C3B C2B 115(3) . . ?
C3B C4B C5B 123(2) . . ?
C6B C5B C4B 120(2) . . ?
C6B C5B C8B 119.7(18) . . ?
C4B C5B C8B 120.4(15) . . ?
C7B C6B C5B 119(3) . . ?
C6B C7B C2B 120(3) . . ?
C9B C8B C13B 118.0(19) . . ?
C9B C8B C5B 124.1(18) . . ?
C13B C8B C5B 117.8(16) . . ?
C8B C9B C10B 121(3) . . ?
C11B C10B C9B 125(3) . . ?
C10B C11B C14B 124.6(17) . . ?
C10B C11B C12B 118.8(19) . . ?
C14B C11B C12B 116.6(15) . . ?
C13B C12B C11B 117(2) . . ?
C12B C13B C8B 120(2) . . ?
O4B C14B O3B 124.6(11) . . ?
O4B C14B C11B 117.5(11) . . ?
O3B C14B C11B 117.9(11) . . ?
C14B O3B Cu2 121.4(8) . 1_565 ?
C14B O4B Cu1 126.1(8) . 1_565 ?
C6C N1C C2C 113.0(17) . . ?
C6C N1C Cu2 123.3(14) . . ?
C2C N1C Cu2 123.7(11) . . ?
C3C C2C N1C 126(2) . . ?
C2C C3C C4C 118(2) . . ?
C5C C4C C3C 117.6(17) . . ?
C5C C4C C7C 120.6(13) . . ?
C3C C4C C7C 121.8(14) . . ?
C6C C5C C4C 117(2) . . ?
N1C C6C C5C 127(2) . . ?
C12C C7C C8C 118.3(17) . . ?
C12C C7C C4C 120.3(15) . . ?
C8C C7C C4C 121.3(12) . . ?
C9C C8C C7C 117.7(18) . . ?
N10C C9C C8C 124.3(17) . . ?
C11C N10C C9C 116.9(15) . . ?
C11C N10C Cu1 121.4(12) . 1_655 ?
C9C N10C Cu1 121.6(10) . 1_655 ?
N10C C11C C12C 124(2) . . ?
C7C C12C C11C 119(2) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.168