# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mm
#TrackingRef 'mm.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H184 N14 O44 Cu4'
_chemical_formula_sum            'C110 H184 N14 O44 Cu4'
_chemical_formula_weight         2659.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           tetragonal
_symmetry_space_group_name_H-M   P41

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

_cell_length_a                   26.070(5)
_cell_length_b                   26.070(5)
_cell_length_c                   18.601(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12642(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7584
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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            64201
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             21703
_reflns_number_gt                16340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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^)+(0.1292P)^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    mixed
_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   0.484(18)
_refine_ls_number_reflns         21703
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2200
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          14.219
_refine_ls_shift/su_mean         0.088

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
C00 C 0.3659(2) 0.7458(2) 0.5726(4) 0.0356(14) Uiso 1 1 d . . .
C1 C 0.6933(3) 0.7376(3) 0.4415(4) 0.056(2) Uani 1 1 d . . .
C2 C 0.6690(2) 0.7455(3) 0.5109(3) 0.0430(16) Uani 1 1 d . . .
C3 C 0.6936(2) 0.7550(3) 0.5709(4) 0.0447(16) Uani 1 1 d . . .
H3 H 0.7292 0.7542 0.5710 0.054 Uiso 1 1 calc R . .
C4 C 0.6670(2) 0.7664(3) 0.6359(3) 0.0383(15) Uani 1 1 d . . .
C5 C 0.6147(2) 0.7632(3) 0.6344(4) 0.0509(19) Uani 1 1 d . . .
H5 H 0.5965 0.7686 0.6767 0.061 Uiso 1 1 calc R . .
C6 C 0.5877(2) 0.7520(3) 0.5716(4) 0.0463(17) Uani 1 1 d . . .
C7 C 0.6156(2) 0.7431(2) 0.5082(4) 0.0412(16) Uani 1 1 d . . .
H7 H 0.5988 0.7359 0.4653 0.049 Uiso 1 1 calc R . .
C8 C 0.6990(3) 0.7723(2) 0.7038(3) 0.0405(17) Uani 1 1 d . . .
C9 C 0.5303(2) 0.7493(3) 0.5722(4) 0.0486(18) Uani 1 1 d . . .
C10 C 0.5030(2) 0.7848(3) 0.6139(4) 0.058(2) Uani 1 1 d . . .
H10 H 0.5203 0.8103 0.6392 0.070 Uiso 1 1 calc R . .
C11 C 0.4504(3) 0.7815(3) 0.6167(4) 0.063(2) Uani 1 1 d . . .
H11 H 0.4328 0.8026 0.6485 0.076 Uiso 1 1 calc R . .
C12 C 0.4219(3) 0.7468(3) 0.5726(4) 0.0497(17) Uani 1 1 d . . .
C13 C 0.4506(2) 0.7146(3) 0.5323(4) 0.061(2) Uani 1 1 d . . .
H13 H 0.4342 0.6899 0.5044 0.073 Uiso 1 1 calc R . .
C14 C 0.5025(3) 0.7171(4) 0.5314(5) 0.087(3) Uani 1 1 d . . .
H14 H 0.5200 0.6951 0.5006 0.105 Uiso 1 1 calc R . .
C15 C 0.7430(3) 0.8243(3) 0.3162(5) 0.0569(19) Uiso 1 1 d . . .
C16 C 0.7385(3) 0.8816(3) 0.2828(5) 0.094(3) Uiso 1 1 d G . .
C17 C 0.7824(3) 0.9116(4) 0.2891(5) 0.224(9) Uiso 1 1 d G . .
H17 H 0.8124 0.8973 0.3071 0.268 Uiso 1 1 calc R . .
C18 C 0.7813(3) 0.9628(3) 0.2684(5) 0.134(5) Uiso 1 1 d G . .
H18 H 0.8106 0.9828 0.2727 0.161 Uiso 1 1 calc R . .
C19 C 0.7363(4) 0.9841(2) 0.2415(5) 0.114(4) Uiso 1 1 d G . .
C20 C 0.6925(3) 0.9541(3) 0.2352(5) 0.165(6) Uiso 1 1 d G . .
H20 H 0.6624 0.9684 0.2172 0.198 Uiso 1 1 calc R . .
C21 C 0.6935(3) 0.9029(3) 0.2558(4) 0.109(4) Uiso 1 1 d G . .
H21 H 0.6642 0.8828 0.2516 0.131 Uiso 1 1 calc R . .
C22 C 0.7940(2) 0.7383(3) 0.2024(3) 0.0416(17) Uani 1 1 d . . .
C23 C 0.8200(2) 0.7446(3) 1.1343(3) 0.0457(18) Uani 1 1 d . . .
C24 C 0.7437(3) 1.1271(2) 0.8832(3) 0.0473(18) Uani 1 1 d . . .
H24 H 0.7377 1.1095 0.9260 0.057 Uiso 1 1 calc R . .
C30 C 0.7471(3) 0.8792(3) 0.8201(4) 0.0493(18) Uani 1 1 d . . .
C31 C 0.7471(3) 0.9336(3) 0.8194(4) 0.0488(17) Uiso 1 1 d . . .
C32 C 0.7852(4) 0.9589(3) 0.7782(5) 0.073(3) Uani 1 1 d . . .
H32 H 0.8102 0.9406 0.7532 0.088 Uiso 1 1 calc R . .
C33 C 0.7837(4) 1.0143(3) 0.7767(5) 0.072(3) Uani 1 1 d . . .
H33 H 0.8057 1.0319 0.7461 0.087 Uiso 1 1 calc R . .
C34 C 0.7498(3) 1.0418(2) 0.8199(4) 0.0469(17) Uani 1 1 d . . .
C35 C 0.7167(3) 1.0144(3) 0.8633(5) 0.066(2) Uani 1 1 d . . .
H35 H 0.6952 1.0318 0.8949 0.079 Uiso 1 1 calc R . .
C36 C 0.7154(3) 0.9621(3) 0.8605(5) 0.062(2) Uani 1 1 d . . .
H36 H 0.6911 0.9452 0.8884 0.074 Uiso 1 1 calc R . .
C37 C 0.7933(2) 0.7745(2) 0.9405(4) 0.0373(15) Uiso 1 1 d . . .
C38 C 0.8217(2) 0.7663(3) 1.0070(4) 0.0405(16) Uani 1 1 d . . .
C39 C 0.8744(3) 0.7626(3) 1.0097(4) 0.0513(19) Uani 1 1 d . . .
H39 H 0.8929 0.7680 0.9675 0.062 Uiso 1 1 calc R . .
C40 C 0.7514(3) 1.0990(3) 0.8207(4) 0.056(2) Uani 1 1 d . . .
C41 C 0.7956(2) 0.7564(2) 1.0712(3) 0.0335(14) Uani 1 1 d . . .
H41 H 0.7600 0.7579 1.0711 0.040 Uiso 1 1 calc R . .
C42 C 0.7254(4) 0.6884(4) 0.8437(6) 0.075(3) Uiso 1 1 d . . .
C43 C 0.7339(4) 0.6290(2) 0.8514(5) 0.110(4) Uiso 1 1 d G . .
C44 C 0.7781(3) 0.5995(3) 0.8453(5) 0.192(7) Uiso 1 1 d G . .
H44 H 0.8070 0.6130 0.8229 0.230 Uiso 1 1 calc R . .
C45 C 0.7791(3) 0.5499(3) 0.8726(5) 0.096(3) Uiso 1 1 d G . .
H45 H 0.8087 0.5302 0.8685 0.116 Uiso 1 1 calc R . .
C46 C 0.7359(3) 0.5298(2) 0.9061(4) 0.112(4) Uiso 1 1 d G . .
C47 C 0.6917(3) 0.5593(3) 0.9122(5) 0.135(5) Uiso 1 1 d G . .
H47 H 0.6627 0.5459 0.9346 0.161 Uiso 1 1 calc R . .
C48 C 0.6907(3) 0.6089(3) 0.8848(5) 0.114(4) Uiso 1 1 d G . .
H48 H 0.6611 0.6287 0.8889 0.137 Uiso 1 1 calc R . .
N1 N 0.8620(2) 0.7346(2) 0.4058(3) 0.0550(16) Uiso 1 1 d G . .
C61 C 0.8840(3) 0.6907(2) 0.4350(6) 0.40(2) Uiso 1 1 d G . .
H61 H 0.8658 0.6600 0.4352 0.480 Uiso 1 1 calc R . .
C62 C 0.9331(4) 0.6927(4) 0.4638(6) 0.298(13) Uiso 1 1 d G . .
H62 H 0.9478 0.6633 0.4834 0.358 Uiso 1 1 calc R . .
C63 C 0.9603(2) 0.7385(4) 0.4634(5) 0.102(3) Uiso 1 1 d G . .
C64 C 0.9384(3) 0.7824(3) 0.4342(6) 0.288(12) Uiso 1 1 d G . .
H64 H 0.9566 0.8131 0.4340 0.345 Uiso 1 1 calc R . .
C65 C 0.8892(3) 0.7805(2) 0.4054(5) 0.170(7) Uiso 1 1 d G . .
H65 H 0.8745 0.8098 0.3858 0.204 Uiso 1 1 calc R . .
N2 N 0.62653(17) 0.7281(2) 0.2335(3) 0.0451(14) Uiso 1 1 d G . .
C66 C 0.59741(19) 0.68369(16) 0.2270(3) 0.219(9) Uiso 1 1 d GU . .
H66 H 0.6105 0.6525 0.2430 0.263 Uiso 1 1 calc R . .
C67 C 0.54875(17) 0.68584(19) 0.1966(3) 0.0593(14) Uiso 1 1 d GU . .
H67 H 0.5293 0.6561 0.1923 0.071 Uiso 1 1 calc R . .
C68 C 0.5292(2) 0.7324(2) 0.1727(4) 0.096(3) Uiso 1 1 d G . .
C69 C 0.5583(3) 0.7768(2) 0.1791(6) 0.298(13) Uiso 1 1 d G . .
H69 H 0.5452 0.8080 0.1631 0.357 Uiso 1 1 calc R . .
C70 C 0.6070(3) 0.77469(17) 0.2095(5) 0.234(10) Uiso 1 1 d G . .
H70 H 0.6265 0.8044 0.2139 0.281 Uiso 1 1 calc R . .
O1 O 0.74339(17) 0.7720(2) 0.7037(3) 0.0486(13) Uani 1 1 d . . .
O2 O 0.74510(16) 0.73651(18) 0.2001(2) 0.0433(12) Uani 1 1 d . . .
O3 O 0.67224(15) 0.78292(19) 0.7584(2) 0.0456(12) Uani 1 1 d . . .
O1W O 0.8597(3) 0.7706(3) 0.7344(4) 0.106(2) Uiso 1 1 d . . .
O16 O 0.81837(15) 0.72714(17) 0.2577(2) 0.0377(10) Uani 1 1 d . . .
O4 O 0.81654(15) 0.78374(17) 0.8854(3) 0.0459(12) Uani 1 1 d . . .
O2W O 0.6276(3) 0.7810(3) 0.9130(4) 0.095(2) Uiso 1 1 d . . .
O7 O 0.74166(15) 0.7751(2) 0.9426(3) 0.0491(13) Uani 1 1 d . . .
O5 O 0.7784(2) 0.85447(19) 0.7821(4) 0.0728(17) Uani 1 1 d . . .
O6 O 0.7145(2) 0.85373(17) 0.8557(3) 0.0569(13) Uani 1 1 d . . .
O9 O 0.74217(19) 0.73897(19) 0.4426(2) 0.0484(12) Uani 1 1 d . . .
O10 O 0.67031(15) 0.72729(19) 0.3852(2) 0.0447(12) Uani 1 1 d . . .
O11 O 0.7824(3) 0.7033(2) 0.8029(3) 0.082(2) Uani 1 1 d . . .
O12 O 0.6953(2) 0.7083(2) 0.8494(5) 0.110(3) Uani 1 1 d . . .
O13 O 0.70946(14) 0.65629(14) 0.2863(2) 0.0315(9) Uani 1 1 d . . .
O14 O 0.78199(17) 0.65896(16) 0.3594(3) 0.0451(11) Uani 1 1 d . . .
O8 O 0.7823(2) 0.8063(3) 0.3344(4) 0.0815(19) Uiso 1 1 d . . .
O15 O 0.7027(2) 0.8080(2) 0.2926(4) 0.0748(16) Uiso 1 1 d . . .
Cu1 Cu 0.78757(3) 0.77874(3) 0.78728(4) 0.0387(2) Uani 1 1 d . . .
Cu2 Cu 0.70006(3) 0.73122(3) 0.28638(4) 0.0382(2) Uani 1 1 d . . .
Cu3 Cu 0.69908(3) 0.78108(3) 0.85659(4) 0.0388(2) Uani 1 1 d . . .
Cu4 Cu 0.78795(3) 0.73241(3) 0.35610(4) 0.03472(19) 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
C1 0.043(4) 0.088(6) 0.036(4) 0.008(4) 0.012(3) -0.041(4)
C2 0.041(4) 0.061(4) 0.026(4) -0.013(3) -0.002(3) 0.017(3)
C3 0.016(3) 0.073(4) 0.045(4) 0.000(3) -0.004(3) 0.001(3)
C4 0.030(3) 0.057(4) 0.028(3) -0.002(3) -0.005(3) 0.003(3)
C5 0.030(4) 0.085(5) 0.037(4) -0.009(4) 0.000(3) 0.009(3)
C6 0.029(3) 0.087(5) 0.023(3) -0.002(3) 0.002(3) 0.013(3)
C7 0.021(3) 0.053(4) 0.050(4) -0.008(3) -0.010(3) 0.001(3)
C8 0.063(5) 0.035(3) 0.023(4) -0.019(3) 0.012(3) 0.025(3)
C9 0.020(3) 0.092(5) 0.034(4) -0.001(4) -0.007(3) 0.004(3)
C10 0.028(3) 0.092(6) 0.054(5) -0.027(4) -0.007(3) -0.004(3)
C11 0.039(4) 0.110(6) 0.041(5) -0.032(4) -0.017(3) -0.018(4)
C12 0.052(4) 0.061(4) 0.037(4) 0.004(3) -0.010(3) -0.003(3)
C13 0.024(3) 0.095(6) 0.064(5) -0.035(5) 0.001(3) -0.040(4)
C14 0.044(4) 0.136(8) 0.082(7) -0.077(6) -0.009(4) -0.011(5)
C22 0.036(4) 0.078(5) 0.011(3) 0.002(3) 0.008(3) 0.005(3)
C23 0.044(4) 0.064(4) 0.030(4) 0.012(3) 0.005(3) 0.036(3)
C24 0.077(5) 0.037(4) 0.028(4) 0.009(3) 0.015(3) 0.022(3)
C30 0.070(5) 0.044(4) 0.035(4) -0.021(3) -0.006(4) -0.029(4)
C32 0.103(7) 0.064(5) 0.053(6) 0.024(4) 0.009(5) -0.031(5)
C33 0.130(8) 0.037(4) 0.049(5) 0.004(4) 0.017(5) -0.022(4)
C34 0.072(5) 0.025(3) 0.043(4) 0.012(3) 0.017(3) 0.010(3)
C35 0.085(6) 0.045(4) 0.067(6) 0.002(4) 0.043(5) 0.011(4)
C36 0.069(5) 0.034(4) 0.083(6) 0.007(4) 0.029(5) -0.002(3)
C38 0.028(3) 0.060(4) 0.034(4) 0.019(3) -0.017(3) -0.012(3)
C39 0.042(4) 0.086(5) 0.026(4) 0.013(3) 0.007(3) -0.018(4)
C40 0.092(6) 0.036(4) 0.039(4) 0.018(3) 0.014(4) 0.005(4)
C41 0.026(3) 0.049(4) 0.025(3) 0.004(3) -0.004(3) -0.008(3)
O1 0.029(3) 0.075(3) 0.043(3) 0.010(2) -0.015(2) -0.018(2)
O2 0.034(3) 0.067(3) 0.029(3) 0.013(2) 0.0045(19) 0.024(2)
O3 0.027(2) 0.076(3) 0.033(3) -0.006(2) -0.0067(19) 0.010(2)
O16 0.036(2) 0.053(3) 0.024(2) -0.0003(19) -0.0039(19) 0.0076(19)
O4 0.023(2) 0.051(3) 0.063(3) 0.006(2) -0.023(2) -0.0026(19)
O7 0.019(2) 0.093(4) 0.036(3) 0.000(2) 0.0011(19) 0.001(2)
O5 0.097(4) 0.045(3) 0.076(4) 0.035(3) -0.036(4) -0.004(3)
O6 0.095(4) 0.038(3) 0.037(3) 0.011(2) 0.025(3) -0.005(2)
O9 0.061(3) 0.061(3) 0.023(3) 0.005(2) 0.009(2) 0.010(2)
O10 0.026(2) 0.095(4) 0.013(2) -0.006(2) -0.0113(17) -0.007(2)
O11 0.118(5) 0.056(3) 0.072(4) -0.029(3) -0.030(4) 0.053(3)
O12 0.065(4) 0.044(3) 0.220(9) 0.056(4) -0.080(5) -0.008(3)
O13 0.037(2) 0.031(2) 0.027(2) 0.0070(18) -0.0052(19) 0.0057(16)
O14 0.051(3) 0.036(2) 0.048(3) 0.017(2) 0.006(2) 0.0043(19)
Cu1 0.0435(4) 0.0460(5) 0.0267(4) 0.0006(4) -0.0080(4) 0.0114(3)
Cu2 0.0391(4) 0.0473(5) 0.0283(4) 0.0100(4) -0.0049(4) 0.0116(3)
Cu3 0.0407(4) 0.0475(5) 0.0283(4) 0.0135(4) -0.0104(4) -0.0105(3)
Cu4 0.0369(4) 0.0401(4) 0.0271(4) 0.0005(4) -0.0021(4) -0.0022(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
C00 O13 1.299(7) 3_655 ?
C00 O14 1.334(8) 3_655 ?
C00 C12 1.462(9) . ?
C1 O10 1.235(8) . ?
C1 O9 1.276(8) . ?
C1 C2 1.452(10) . ?
C2 C3 1.309(9) . ?
C2 C7 1.395(9) . ?
C3 C4 1.425(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(9) . ?
C4 C8 1.523(9) . ?
C5 C6 1.394(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(9) . ?
C6 C9 1.499(8) . ?
C7 H7 0.9300 . ?
C8 O1 1.156(8) . ?
C8 O3 1.264(7) . ?
C9 C14 1.345(10) . ?
C9 C10 1.401(10) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(10) . ?
C13 C14 1.355(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O8 1.178(9) . ?
C15 O15 1.214(9) . ?
C15 C16 1.624(10) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C63 1.54(4) 4_574 ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O16 1.244(8) . ?
C22 O2 1.277(8) . ?
C22 C23 1.445(9) 1_554 ?
C23 C41 1.369(8) . ?
C23 C24 1.381(9) 3_755 ?
C23 C22 1.445(9) 1_556 ?
C24 C23 1.381(9) 4_574 ?
C24 C40 1.388(10) . ?
C24 H24 0.9300 . ?
C30 O5 1.257(9) . ?
C30 O6 1.266(8) . ?
C30 C31 1.418(10) . ?
C31 C36 1.349(10) . ?
C31 C32 1.419(10) . ?
C32 C33 1.444(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(10) . ?
C34 C40 1.492(9) . ?
C35 C36 1.365(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O4 1.216(8) . ?
C37 O7 1.346(8) . ?
C37 C38 1.457(9) . ?
C38 C39 1.379(9) . ?
C38 C41 1.399(9) . ?
C39 C40 1.361(10) 3_755 ?
C39 H39 0.9300 . ?
C40 C39 1.361(10) 4_574 ?
C41 H41 0.9300 . ?
C42 O12 0.947(10) . ?
C42 C43 1.570(12) . ?
C42 O11 1.712(12) . ?
C42 Cu3 2.523(10) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 C68 1.57(5) 4_565 ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N1 C61 1.3900 . ?
N1 C65 1.3900 . ?
N1 Cu4 2.142(5) . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 C19 1.54(4) 3_755 ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
N2 C66 1.3900 . ?
N2 C70 1.3900 . ?
N2 Cu2 2.156(4) . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 C46 1.57(7) 3_654 ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
O1 Cu1 1.943(4) . ?
O2 Cu2 1.994(4) . ?
O3 Cu3 1.956(4) . ?
O1W Cu1 2.132(8) . ?
O16 Cu4 1.999(4) . ?
O4 Cu1 1.980(5) . ?
O2W Cu3 2.139(7) . ?
O7 Cu3 1.953(5) . ?
O5 Cu1 1.991(5) . ?
O6 Cu3 1.936(4) . ?
O9 Cu4 2.011(5) . ?
O10 Cu2 1.999(4) . ?
O11 Cu1 1.992(6) . ?
O12 Cu3 1.905(6) . ?
O13 C00 1.299(7) 4_564 ?
O13 Cu2 1.969(4) . ?
O14 C00 1.334(8) 4_564 ?
O14 Cu4 1.922(4) . ?
O8 Cu4 1.973(7) . ?
O15 Cu2 2.006(6) . ?
Cu1 Cu3 2.6436(12) . ?
Cu2 Cu4 2.6331(11) . ?

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
O13 C00 O14 124.6(5) 3_655 3_655 ?
O13 C00 C12 117.3(6) 3_655 . ?
O14 C00 C12 118.2(5) 3_655 . ?
O10 C1 O9 120.3(7) . . ?
O10 C1 C2 125.0(6) . . ?
O9 C1 C2 114.6(6) . . ?
C3 C2 C7 121.8(6) . . ?
C3 C2 C1 124.8(6) . . ?
C7 C2 C1 113.3(6) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C8 124.8(6) . . ?
C3 C4 C8 117.3(5) . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 C9 120.4(6) . . ?
C7 C6 C9 121.0(6) . . ?
C2 C7 C6 118.6(6) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
O1 C8 O3 123.7(7) . . ?
O1 C8 C4 123.2(6) . . ?
O3 C8 C4 112.7(6) . . ?
C14 C9 C10 116.8(6) . . ?
C14 C9 C6 124.3(7) . . ?
C10 C9 C6 118.7(6) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 122.4(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 115.1(6) . . ?
C13 C12 C00 122.7(6) . . ?
C11 C12 C00 122.1(7) . . ?
C12 C13 C14 121.9(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 124.2(7) . . ?
C9 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
O8 C15 O15 135.9(8) . . ?
O8 C15 C16 122.6(8) . . ?
O15 C15 C16 96.9(7) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 115.2(6) . . ?
C21 C16 C15 124.5(6) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C63 117.8(16) . 4_574 ?
C20 C19 C63 122.0(18) . 4_574 ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O16 C22 O2 121.9(6) . . ?
O16 C22 C23 120.9(6) . 1_554 ?
O2 C22 C23 116.2(6) . 1_554 ?
C41 C23 C24 117.1(6) . 3_755 ?
C41 C23 C22 124.0(6) . 1_556 ?
C24 C23 C22 118.6(6) 3_755 1_556 ?
C23 C24 C40 122.4(6) 4_574 . ?
C23 C24 H24 118.8 4_574 . ?
C40 C24 H24 118.8 . . ?
O5 C30 O6 117.4(6) . . ?
O5 C30 C31 120.6(7) . . ?
O6 C30 C31 122.0(7) . . ?
C36 C31 C32 118.7(7) . . ?
C36 C31 C30 123.1(7) . . ?
C32 C31 C30 118.0(7) . . ?
C31 C32 C33 117.0(8) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 H32 121.4 . . ?
C34 C33 C32 121.5(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 117.8(6) . . ?
C35 C34 C40 122.0(6) . . ?
C33 C34 C40 120.2(6) . . ?
C36 C35 C34 120.7(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.7 . . ?
C31 C36 C35 123.8(7) . . ?
C31 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
O4 C37 O7 121.4(6) . . ?
O4 C37 C38 119.4(6) . . ?
O7 C37 C38 119.1(6) . . ?
C39 C38 C41 116.1(5) . . ?
C39 C38 C37 123.3(6) . . ?
C41 C38 C37 120.3(5) . . ?
C40 C39 C38 123.5(6) 3_755 . ?
C40 C39 H39 118.2 3_755 . ?
C38 C39 H39 118.3 . . ?
C39 C40 C24 117.6(6) 4_574 . ?
C39 C40 C34 120.4(7) 4_574 . ?
C24 C40 C34 122.0(6) . . ?
C23 C41 C38 123.3(5) . . ?
C23 C41 H41 118.3 . . ?
C38 C41 H41 118.4 . . ?
O12 C42 C43 130.3(10) . . ?
O12 C42 O11 130.1(10) . . ?
C43 C42 O11 98.2(7) . . ?
O12 C42 Cu3 40.5(6) . . ?
C43 C42 Cu3 166.8(7) . . ?
O11 C42 Cu3 93.5(5) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 130.9(7) . . ?
C48 C43 C42 107.4(7) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C68 119(2) . 4_565 ?
C45 C46 C68 120.2(18) . 4_565 ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C61 N1 C65 120.0 . . ?
C61 N1 Cu4 121.2(4) . . ?
C65 N1 Cu4 118.7(4) . . ?
N1 C61 C62 120.0 . . ?
N1 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C19 123.4(17) . 3_755 ?
C62 C63 C19 116.5(16) . 3_755 ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 N1 120.0 . . ?
C64 C65 H65 120.0 . . ?
N1 C65 H65 120.0 . . ?
C66 N2 C70 120.0 . . ?
C66 N2 Cu2 123.8(3) . . ?
C70 N2 Cu2 116.1(3) . . ?
C67 C66 N2 120.0 . . ?
C67 C66 H66 120.0 . . ?
N2 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C46 120(3) . 3_654 ?
C67 C68 C46 118(3) . 3_654 ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 N2 120.0 . . ?
C69 C70 H70 120.0 . . ?
N2 C70 H70 120.0 . . ?
C8 O1 Cu1 126.3(5) . . ?
C22 O2 Cu2 124.3(4) . . ?
C8 O3 Cu3 123.2(4) . . ?
C22 O16 Cu4 122.6(4) . . ?
C37 O4 Cu1 125.0(4) . . ?
C37 O7 Cu3 123.1(4) . . ?
C30 O5 Cu1 124.1(5) . . ?
C30 O6 Cu3 131.1(5) . . ?
C1 O9 Cu4 125.3(4) . . ?
C1 O10 Cu2 125.5(4) . . ?
C42 O11 Cu1 110.3(4) . . ?
C42 O12 Cu3 120.7(8) . . ?
C00 O13 Cu2 122.1(4) 4_564 . ?
C00 O14 Cu4 121.6(4) 4_564 . ?
C15 O8 Cu4 120.8(6) . . ?
C15 O15 Cu2 113.5(5) . . ?
O1 Cu1 O4 165.9(2) . . ?
O1 Cu1 O5 88.8(2) . . ?
O4 Cu1 O5 91.5(2) . . ?
O1 Cu1 O11 89.3(2) . . ?
O4 Cu1 O11 87.5(2) . . ?
O5 Cu1 O11 167.8(3) . . ?
O1 Cu1 O1W 98.3(3) . . ?
O4 Cu1 O1W 95.5(3) . . ?
O5 Cu1 O1W 100.6(3) . . ?
O11 Cu1 O1W 91.6(3) . . ?
O1 Cu1 Cu3 82.82(15) . . ?
O4 Cu1 Cu3 83.21(14) . . ?
O5 Cu1 Cu3 84.0(2) . . ?
O11 Cu1 Cu3 83.8(2) . . ?
O1W Cu1 Cu3 175.3(2) . . ?
O13 Cu2 O2 89.69(18) . . ?
O13 Cu2 O10 89.90(19) . . ?
O2 Cu2 O10 166.67(17) . . ?
O13 Cu2 O15 170.3(2) . . ?
O2 Cu2 O15 87.6(2) . . ?
O10 Cu2 O15 90.6(2) . . ?
O13 Cu2 N2 94.19(19) . . ?
O2 Cu2 N2 99.1(2) . . ?
O10 Cu2 N2 94.20(19) . . ?
O15 Cu2 N2 95.4(2) . . ?
O13 Cu2 Cu4 84.47(11) . . ?
O2 Cu2 Cu4 83.30(13) . . ?
O10 Cu2 Cu4 83.40(11) . . ?
O15 Cu2 Cu4 85.97(18) . . ?
N2 Cu2 Cu4 177.25(16) . . ?
O12 Cu3 O6 169.9(3) . . ?
O12 Cu3 O7 90.5(3) . . ?
O6 Cu3 O7 88.1(2) . . ?
O12 Cu3 O3 86.6(3) . . ?
O6 Cu3 O3 92.4(2) . . ?
O7 Cu3 O3 165.86(18) . . ?
O12 Cu3 O2W 89.4(3) . . ?
O6 Cu3 O2W 100.7(2) . . ?
O7 Cu3 O2W 95.4(2) . . ?
O3 Cu3 O2W 98.4(2) . . ?
O12 Cu3 C42 18.8(3) . . ?
O6 Cu3 C42 151.6(3) . . ?
O7 Cu3 C42 81.2(3) . . ?
O3 Cu3 C42 91.8(3) . . ?
O2W Cu3 C42 106.5(3) . . ?
O12 Cu3 Cu1 89.3(3) . . ?
O6 Cu3 Cu1 80.64(15) . . ?
O7 Cu3 Cu1 84.34(13) . . ?
O3 Cu3 Cu1 81.80(13) . . ?
O2W Cu3 Cu1 178.63(19) . . ?
C42 Cu3 Cu1 72.2(2) . . ?
O14 Cu4 O8 166.6(3) . . ?
O14 Cu4 O16 89.61(19) . . ?
O8 Cu4 O16 84.8(2) . . ?
O14 Cu4 O9 90.6(2) . . ?
O8 Cu4 O9 92.1(2) . . ?
O16 Cu4 O9 166.88(19) . . ?
O14 Cu4 N1 94.9(2) . . ?
O8 Cu4 N1 97.4(3) . . ?
O16 Cu4 N1 92.2(2) . . ?
O9 Cu4 N1 100.8(2) . . ?
O14 Cu4 Cu2 86.21(14) . . ?
O8 Cu4 Cu2 81.1(2) . . ?
O16 Cu4 Cu2 83.89(12) . . ?
O9 Cu4 Cu2 83.04(15) . . ?
N1 Cu4 Cu2 175.96(17) . . ?

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
O10 C1 C2 C3 178.0(8) . . . . ?
O9 C1 C2 C3 2.1(12) . . . . ?
O10 C1 C2 C7 -3.4(12) . . . . ?
O9 C1 C2 C7 -179.3(6) . . . . ?
C7 C2 C3 C4 -3.8(12) . . . . ?
C1 C2 C3 C4 174.7(7) . . . . ?
C2 C3 C4 C5 5.0(12) . . . . ?
C2 C3 C4 C8 174.9(7) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C8 C4 C5 C6 -172.6(7) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
C4 C5 C6 C9 -179.4(7) . . . . ?
C3 C2 C7 C6 0.9(11) . . . . ?
C1 C2 C7 C6 -177.7(7) . . . . ?
C5 C6 C7 C2 0.5(11) . . . . ?
C9 C6 C7 C2 -179.2(7) . . . . ?
C5 C4 C8 O1 175.4(7) . . . . ?
C3 C4 C8 O1 6.3(10) . . . . ?
C5 C4 C8 O3 -11.6(10) . . . . ?
C3 C4 C8 O3 179.4(6) . . . . ?
C5 C6 C9 C14 -145.9(10) . . . . ?
C7 C6 C9 C14 33.7(13) . . . . ?
C5 C6 C9 C10 38.8(11) . . . . ?
C7 C6 C9 C10 -141.5(8) . . . . ?
C14 C9 C10 C11 6.6(14) . . . . ?
C6 C9 C10 C11 -177.8(7) . . . . ?
C9 C10 C11 C12 -7.1(13) . . . . ?
C10 C11 C12 C13 5.2(13) . . . . ?
C10 C11 C12 C00 -176.0(8) . . . . ?
O13 C00 C12 C13 5.5(11) 3_655 . . . ?
O14 C00 C12 C13 -174.4(7) 3_655 . . . ?
O13 C00 C12 C11 -173.2(7) 3_655 . . . ?
O14 C00 C12 C11 7.0(10) 3_655 . . . ?
C11 C12 C13 C14 -3.2(13) . . . . ?
C00 C12 C13 C14 178.0(9) . . . . ?
C10 C9 C14 C13 -5.0(16) . . . . ?
C6 C9 C14 C13 179.7(9) . . . . ?
C12 C13 C14 C9 3.5(17) . . . . ?
O8 C15 C16 C17 -11.3(10) . . . . ?
O15 C15 C16 C17 -170.8(6) . . . . ?
O8 C15 C16 C21 175.1(7) . . . . ?
O15 C15 C16 C21 15.5(9) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -173.9(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C63 -175(3) . . . 4_574 ?
C18 C19 C20 C21 0.0 . . . . ?
C63 C19 C20 C21 175(3) 4_574 . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 173.3(8) . . . . ?
O5 C30 C31 C36 -178.2(8) . . . . ?
O6 C30 C31 C36 5.2(12) . . . . ?
O5 C30 C31 C32 -3.7(11) . . . . ?
O6 C30 C31 C32 179.8(8) . . . . ?
C36 C31 C32 C33 -6.9(13) . . . . ?
C30 C31 C32 C33 178.3(7) . . . . ?
C31 C32 C33 C34 6.8(13) . . . . ?
C32 C33 C34 C35 -1.5(14) . . . . ?
C32 C33 C34 C40 176.0(8) . . . . ?
C33 C34 C35 C36 -3.8(14) . . . . ?
C40 C34 C35 C36 178.7(8) . . . . ?
C32 C31 C36 C35 1.9(14) . . . . ?
C30 C31 C36 C35 176.3(8) . . . . ?
C34 C35 C36 C31 3.8(15) . . . . ?
O4 C37 C38 C39 -7.9(11) . . . . ?
O7 C37 C38 C39 176.8(6) . . . . ?
O4 C37 C38 C41 179.0(6) . . . . ?
O7 C37 C38 C41 3.6(10) . . . . ?
C41 C38 C39 C40 -1.8(12) . . . 3_755 ?
C37 C38 C39 C40 -175.2(7) . . . 3_755 ?
C23 C24 C40 C39 3.2(12) 4_574 . . 4_574 ?
C23 C24 C40 C34 -179.3(7) 4_574 . . . ?
C35 C34 C40 C39 -147.4(9) . . . 4_574 ?
C33 C34 C40 C39 35.2(12) . . . 4_574 ?
C35 C34 C40 C24 35.1(13) . . . . ?
C33 C34 C40 C24 -142.3(9) . . . . ?
C24 C23 C41 C38 1.3(11) 3_755 . . . ?
C22 C23 C41 C38 174.8(7) 1_556 . . . ?
C39 C38 C41 C23 1.3(11) . . . . ?
C37 C38 C41 C23 174.9(7) . . . . ?
O12 C42 C43 C44 -177.8(12) . . . . ?
O11 C42 C43 C44 15.0(9) . . . . ?
Cu3 C42 C43 C44 -137(3) . . . . ?
O12 C42 C43 C48 -13.2(16) . . . . ?
O11 C42 C43 C48 179.6(5) . . . . ?
Cu3 C42 C43 C48 28(3) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C45 163.0(9) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C68 167(3) . . . 4_565 ?
C45 C46 C47 C48 0.0 . . . . ?
C68 C46 C47 C48 -167(3) 4_565 . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C42 C43 C48 C47 -166.6(7) . . . . ?
C65 N1 C61 C62 0.0 . . . . ?
Cu4 N1 C61 C62 176.9(4) . . . . ?
N1 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C19 -176(2) . . . 3_755 ?
C62 C63 C64 C65 0.0 . . . . ?
C19 C63 C64 C65 175(2) 3_755 . . . ?
C63 C64 C65 N1 0.0 . . . . ?
C61 N1 C65 C64 0.0 . . . . ?
Cu4 N1 C65 C64 -177.0(4) . . . . ?
C70 N2 C66 C67 0.0 . . . . ?
Cu2 N2 C66 C67 175.4(4) . . . . ?
N2 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C46 -165.6(15) . . . 3_654 ?
C67 C68 C69 C70 0.0 . . . . ?
C46 C68 C69 C70 165.3(19) 3_654 . . . ?
C68 C69 C70 N2 0.0 . . . . ?
C66 N2 C70 C69 0.0 . . . . ?
Cu2 N2 C70 C69 -175.7(4) . . . . ?
O3 C8 O1 Cu1 8.2(10) . . . . ?
C4 C8 O1 Cu1 -179.5(5) . . . . ?
O16 C22 O2 Cu2 14.1(10) . . . . ?
C23 C22 O2 Cu2 -177.1(5) 1_554 . . . ?
O1 C8 O3 Cu3 -18.2(10) . . . . ?
C4 C8 O3 Cu3 168.8(4) . . . . ?
O2 C22 O16 Cu4 -25.1(10) . . . . ?
C23 C22 O16 Cu4 166.7(5) 1_554 . . . ?
O7 C37 O4 Cu1 -20.9(9) . . . . ?
C38 C37 O4 Cu1 163.8(5) . . . . ?
O4 C37 O7 Cu3 9.0(9) . . . . ?
C38 C37 O7 Cu3 -175.8(5) . . . . ?
O6 C30 O5 Cu1 -10.9(10) . . . . ?
C31 C30 O5 Cu1 172.4(5) . . . . ?
O5 C30 O6 Cu3 -6.4(11) . . . . ?
C31 C30 O6 Cu3 170.3(5) . . . . ?
O10 C1 O9 Cu4 6.5(11) . . . . ?
C2 C1 O9 Cu4 -177.4(5) . . . . ?
O9 C1 O10 Cu2 -18.4(11) . . . . ?
C2 C1 O10 Cu2 165.9(6) . . . . ?
O12 C42 O11 Cu1 15.2(15) . . . . ?
C43 C42 O11 Cu1 -177.6(5) . . . . ?
Cu3 C42 O11 Cu1 -3.8(5) . . . . ?
C43 C42 O12 Cu3 166.6(8) . . . . ?
O11 C42 O12 Cu3 -30.1(18) . . . . ?
O15 C15 O8 Cu4 -17.5(16) . . . . ?
C16 C15 O8 Cu4 -167.6(6) . . . . ?
O8 C15 O15 Cu2 3.4(15) . . . . ?
C16 C15 O15 Cu2 158.3(5) . . . . ?
C8 O1 Cu1 O4 9.5(13) . . . . ?
C8 O1 Cu1 O5 -81.7(6) . . . . ?
C8 O1 Cu1 O11 86.2(6) . . . . ?
C8 O1 Cu1 O1W 177.8(6) . . . . ?
C8 O1 Cu1 Cu3 2.4(6) . . . . ?
C37 O4 Cu1 O1 10.5(12) . . . . ?
C37 O4 Cu1 O5 101.5(6) . . . . ?
C37 O4 Cu1 O11 -66.4(5) . . . . ?
C37 O4 Cu1 O1W -157.8(6) . . . . ?
C37 O4 Cu1 Cu3 17.7(5) . . . . ?
C30 O5 Cu1 O1 98.6(6) . . . . ?
C30 O5 Cu1 O4 -67.3(6) . . . . ?
C30 O5 Cu1 O11 17.6(15) . . . . ?
C30 O5 Cu1 O1W -163.2(6) . . . . ?
C30 O5 Cu1 Cu3 15.7(6) . . . . ?
C42 O11 Cu1 O1 -79.2(5) . . . . ?
C42 O11 Cu1 O4 87.1(5) . . . . ?
C42 O11 Cu1 O5 1.8(14) . . . . ?
C42 O11 Cu1 O1W -177.5(5) . . . . ?
C42 O11 Cu1 Cu3 3.7(5) . . . . ?
C00 O13 Cu2 O2 91.5(5) 4_564 . . . ?
C00 O13 Cu2 O10 -75.1(5) 4_564 . . . ?
C00 O13 Cu2 O15 18.1(16) 4_564 . . . ?
C00 O13 Cu2 N2 -169.3(5) 4_564 . . . ?
C00 O13 Cu2 Cu4 8.2(4) 4_564 . . . ?
C22 O2 Cu2 O13 -84.1(6) . . . . ?
C22 O2 Cu2 O10 4.1(12) . . . . ?
C22 O2 Cu2 O15 86.6(6) . . . . ?
C22 O2 Cu2 N2 -178.3(5) . . . . ?
C22 O2 Cu2 Cu4 0.3(5) . . . . ?
C1 O10 Cu2 O13 101.1(7) . . . . ?
C1 O10 Cu2 O2 12.9(13) . . . . ?
C1 O10 Cu2 O15 -69.2(7) . . . . ?
C1 O10 Cu2 N2 -164.7(7) . . . . ?
C1 O10 Cu2 Cu4 16.7(6) . . . . ?
C15 O15 Cu2 O13 -2.1(19) . . . . ?
C15 O15 Cu2 O2 -75.8(7) . . . . ?
C15 O15 Cu2 O10 91.0(6) . . . . ?
C15 O15 Cu2 N2 -174.7(6) . . . . ?
C15 O15 Cu2 Cu4 7.7(6) . . . . ?
C66 N2 Cu2 O13 15.3(4) . . . . ?
C70 N2 Cu2 O13 -169.2(4) . . . . ?
C66 N2 Cu2 O2 105.6(4) . . . . ?
C70 N2 Cu2 O2 -78.8(4) . . . . ?
C66 N2 Cu2 O10 -74.9(4) . . . . ?
C70 N2 Cu2 O10 100.6(4) . . . . ?
C66 N2 Cu2 O15 -166.0(4) . . . . ?
C70 N2 Cu2 O15 9.6(4) . . . . ?
C66 N2 Cu2 Cu4 -46(3) . . . . ?
C70 N2 Cu2 Cu4 130(3) . . . . ?
C42 O12 Cu3 O6 21(3) . . . . ?
C42 O12 Cu3 O7 -60.2(12) . . . . ?
C42 O12 Cu3 O3 106.0(12) . . . . ?
C42 O12 Cu3 O2W -155.6(12) . . . . ?
C42 O12 Cu3 Cu1 24.1(12) . . . . ?
C30 O6 Cu3 O12 17(2) . . . . ?
C30 O6 Cu3 O7 98.5(7) . . . . ?
C30 O6 Cu3 O3 -67.4(7) . . . . ?
C30 O6 Cu3 O2W -166.4(7) . . . . ?
C30 O6 Cu3 C42 31.0(10) . . . . ?
C30 O6 Cu3 Cu1 13.9(7) . . . . ?
C37 O7 Cu3 O12 92.2(6) . . . . ?
C37 O7 Cu3 O6 -77.8(5) . . . . ?
C37 O7 Cu3 O3 14.6(12) . . . . ?
C37 O7 Cu3 O2W -178.4(5) . . . . ?
C37 O7 Cu3 C42 75.8(5) . . . . ?
C37 O7 Cu3 Cu1 3.0(5) . . . . ?
C8 O3 Cu3 O12 -75.2(6) . . . . ?
C8 O3 Cu3 O6 94.7(6) . . . . ?
C8 O3 Cu3 O7 2.9(13) . . . . ?
C8 O3 Cu3 O2W -164.1(6) . . . . ?
C8 O3 Cu3 C42 -57.1(6) . . . . ?
C8 O3 Cu3 Cu1 14.5(5) . . . . ?
C43 C42 Cu3 O12 -51(3) . . . . ?
O11 C42 Cu3 O12 157.4(15) . . . . ?
O12 C42 Cu3 O6 -172.3(10) . . . . ?
C43 C42 Cu3 O6 137(3) . . . . ?
O11 C42 Cu3 O6 -14.9(9) . . . . ?
O12 C42 Cu3 O7 118.6(12) . . . . ?
C43 C42 Cu3 O7 68(3) . . . . ?
O11 C42 Cu3 O7 -84.0(4) . . . . ?
O12 C42 Cu3 O3 -73.8(12) . . . . ?
C43 C42 Cu3 O3 -124(3) . . . . ?
O11 C42 Cu3 O3 83.6(4) . . . . ?
O12 C42 Cu3 O2W 25.5(12) . . . . ?
C43 C42 Cu3 O2W -25(3) . . . . ?
O11 C42 Cu3 O2W -177.1(4) . . . . ?
O12 C42 Cu3 Cu1 -154.6(12) . . . . ?
C43 C42 Cu3 Cu1 155(3) . . . . ?
O11 C42 Cu3 Cu1 2.8(4) . . . . ?
O1 Cu1 Cu3 O12 79.6(3) . . . . ?
O4 Cu1 Cu3 O12 -98.6(3) . . . . ?
O5 Cu1 Cu3 O12 169.2(3) . . . . ?
O11 Cu1 Cu3 O12 -10.4(3) . . . . ?
O1W Cu1 Cu3 O12 -25(3) . . . . ?
O1 Cu1 Cu3 O6 -100.9(2) . . . . ?
O4 Cu1 Cu3 O6 80.9(2) . . . . ?
O5 Cu1 Cu3 O6 -11.3(2) . . . . ?
O11 Cu1 Cu3 O6 169.1(2) . . . . ?
O1W Cu1 Cu3 O6 155(3) . . . . ?
O1 Cu1 Cu3 O7 170.1(2) . . . . ?
O4 Cu1 Cu3 O7 -8.1(2) . . . . ?
O5 Cu1 Cu3 O7 -100.3(2) . . . . ?
O11 Cu1 Cu3 O7 80.1(2) . . . . ?
O1W Cu1 Cu3 O7 66(3) . . . . ?
O1 Cu1 Cu3 O3 -7.0(2) . . . . ?
O4 Cu1 Cu3 O3 174.7(2) . . . . ?
O5 Cu1 Cu3 O3 82.6(2) . . . . ?
O11 Cu1 Cu3 O3 -97.0(2) . . . . ?
O1W Cu1 Cu3 O3 -111(3) . . . . ?
O1 Cu1 Cu3 O2W 91(8) . . . . ?
O4 Cu1 Cu3 O2W -87(9) . . . . ?
O5 Cu1 Cu3 O2W -179(100) . . . . ?
O11 Cu1 Cu3 O2W 1(9) . . . . ?
O1W Cu1 Cu3 O2W -13(9) . . . . ?
O1 Cu1 Cu3 C42 87.6(3) . . . . ?
O4 Cu1 Cu3 C42 -90.7(3) . . . . ?
O5 Cu1 Cu3 C42 177.1(3) . . . . ?
O11 Cu1 Cu3 C42 -2.4(3) . . . . ?
O1W Cu1 Cu3 C42 -17(3) . . . . ?
C00 O14 Cu4 O8 -10.0(13) 4_564 . . . ?
C00 O14 Cu4 O16 -75.1(5) 4_564 . . . ?
C00 O14 Cu4 O9 91.8(5) 4_564 . . . ?
C00 O14 Cu4 N1 -167.3(5) 4_564 . . . ?
C00 O14 Cu4 Cu2 8.8(5) 4_564 . . . ?
C15 O8 Cu4 O14 35.0(15) . . . . ?
C15 O8 Cu4 O16 100.6(7) . . . . ?
C15 O8 Cu4 O9 -66.7(7) . . . . ?
C15 O8 Cu4 N1 -167.8(7) . . . . ?
C15 O8 Cu4 Cu2 16.0(7) . . . . ?
C22 O16 Cu4 O14 105.3(6) . . . . ?
C22 O16 Cu4 O8 -62.5(6) . . . . ?
C22 O16 Cu4 O9 14.3(12) . . . . ?
C22 O16 Cu4 N1 -159.8(6) . . . . ?
C22 O16 Cu4 Cu2 19.1(5) . . . . ?
C1 O9 Cu4 O14 -81.9(6) . . . . ?
C1 O9 Cu4 O8 85.0(6) . . . . ?
C1 O9 Cu4 O16 9.0(12) . . . . ?
C1 O9 Cu4 N1 -177.0(6) . . . . ?
C1 O9 Cu4 Cu2 4.2(6) . . . . ?
C61 N1 Cu4 O14 -8.1(5) . . . . ?
C65 N1 Cu4 O14 168.8(5) . . . . ?
C61 N1 Cu4 O8 177.1(5) . . . . ?
C65 N1 Cu4 O8 -6.0(6) . . . . ?
C61 N1 Cu4 O16 -97.9(5) . . . . ?
C65 N1 Cu4 O16 79.0(5) . . . . ?
C61 N1 Cu4 O9 83.5(5) . . . . ?
C65 N1 Cu4 O9 -99.6(5) . . . . ?
C61 N1 Cu4 Cu2 -114(2) . . . . ?
C65 N1 Cu4 Cu2 63(3) . . . . ?
O13 Cu2 Cu4 O14 -7.48(18) . . . . ?
O2 Cu2 Cu4 O14 -97.8(2) . . . . ?
O10 Cu2 Cu4 O14 83.1(2) . . . . ?
O15 Cu2 Cu4 O14 174.2(3) . . . . ?
N2 Cu2 Cu4 O14 54(3) . . . . ?
O13 Cu2 Cu4 O8 168.2(2) . . . . ?
O2 Cu2 Cu4 O8 77.8(3) . . . . ?
O10 Cu2 Cu4 O8 -101.3(3) . . . . ?
O15 Cu2 Cu4 O8 -10.2(3) . . . . ?
N2 Cu2 Cu4 O8 -131(3) . . . . ?
O13 Cu2 Cu4 O16 82.53(17) . . . . ?
O2 Cu2 Cu4 O16 -7.81(19) . . . . ?
O10 Cu2 Cu4 O16 173.07(19) . . . . ?
O15 Cu2 Cu4 O16 -95.8(2) . . . . ?
N2 Cu2 Cu4 O16 144(3) . . . . ?
O13 Cu2 Cu4 O9 -98.57(19) . . . . ?
O2 Cu2 Cu4 O9 171.09(19) . . . . ?
O10 Cu2 Cu4 O9 -8.0(2) . . . . ?
O15 Cu2 Cu4 O9 83.1(2) . . . . ?
N2 Cu2 Cu4 O9 -38(3) . . . . ?
O13 Cu2 Cu4 N1 99(2) . . . . ?
O2 Cu2 Cu4 N1 8(2) . . . . ?
O10 Cu2 Cu4 N1 -171(2) . . . . ?
O15 Cu2 Cu4 N1 -80(2) . . . . ?
N2 Cu2 Cu4 N1 160(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.257
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.084
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.021 0.008 -0.021 9019.9 3119.4
_platon_squeeze_details          
; ?
;



_database_code_depnum_ccdc_archive 'CCDC 921150'