# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2013

# 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_PCN-39m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H36 Cu2 O12'
_chemical_formula_weight         919.84

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'
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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.530(5)
_cell_length_b                   20.773(5)
_cell_length_c                   18.804(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.945(3)
_cell_angle_gamma                90.00
_cell_volume                     8019(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46545
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.97
_reflns_number_total             9558
_reflns_number_gt                4543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9558
_refine_ls_number_parameters     278
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.003
_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 0.036572(17) 0.51149(2) 1.444680(19) 0.05402(18) Uani 1 1 d . . .
O1 O 0.10587(10) 0.47759(12) 1.50593(12) 0.0589(6) Uani 1 1 d . . .
O2 O 0.09909(12) 0.51913(16) 1.35466(13) 0.0911(9) Uani 1 1 d . . .
O3 O 0.04415(12) 0.45687(15) 1.59885(12) 0.0820(8) Uani 1 1 d . . .
O4 O 0.50867(12) 0.07614(13) 1.92064(12) 0.0708(7) Uani 1 1 d . . .
O5 O 0.44734(13) 0.09690(12) 2.01418(14) 0.0758(7) Uani 1 1 d . . .
O6 O 0.29236(16) 0.31438(19) 1.78746(17) 0.0951(9) Uani 1 1 d . . .
C1 C 0.09826(16) 0.46075(17) 1.56812(17) 0.0541(8) Uani 1 1 d . . .
C2 C 0.15801(15) 0.44385(17) 1.61172(16) 0.0560(9) Uani 1 1 d . . .
C3 C 0.21745(16) 0.44523(19) 1.5800(2) 0.0702(10) Uani 1 1 d . . .
H3 H 0.2206 0.4544 1.5307 0.084 Uiso 1 1 calc R . .
C4 C 0.27386(17) 0.43294(19) 1.6213(2) 0.0741(11) Uani 1 1 d . . .
H4 H 0.3150 0.4337 1.5989 0.089 Uiso 1 1 calc R . .
C5 C 0.27149(19) 0.42016(19) 1.6915(2) 0.0726(11) Uani 1 1 d . . .
C6 C 0.2098(2) 0.4165(2) 1.7220(2) 0.0829(13) Uani 1 1 d . . .
H6 H 0.2062 0.4051 1.7707 0.099 Uiso 1 1 calc R . .
C7 C 0.15409(19) 0.4294(2) 1.6821(2) 0.0776(11) Uani 1 1 d . . .
H7 H 0.1128 0.4280 1.7041 0.093 Uiso 1 1 calc R . .
C8 C 0.3313(2) 0.4097(2) 1.7330(2) 0.0779(12) Uani 1 1 d . . .
C9 C 0.3823(2) 0.4528(2) 1.7251(2) 0.0920(14) Uani 1 1 d . . .
H9 H 0.3767 0.4881 1.6934 0.110 Uiso 1 1 calc R . .
C10 C 0.4408(2) 0.4467(2) 1.7613(3) 0.0979(15) Uani 1 1 d . . .
C11 C 0.4480(2) 0.3957(2) 1.8083(3) 0.1049(17) Uani 1 1 d . . .
H11 H 0.4869 0.3921 1.8359 0.126 Uiso 1 1 calc R . .
C12 C 0.3997(2) 0.3499(2) 1.8160(2) 0.0939(14) Uani 1 1 d . . .
C13 C 0.3404(2) 0.3580(2) 1.7792(2) 0.0891(13) Uani 1 1 d . . .
C14 C 0.5000 0.4905(3) 1.7500 0.116(3) Uani 1 2 d S . .
C15 C 0.4893(3) 0.5332(3) 1.6858(4) 0.175(3) Uani 1 1 d . . .
H15A H 0.4565 0.5660 1.6966 0.263 Uiso 1 1 calc R . .
H15B H 0.4740 0.5071 1.6455 0.263 Uiso 1 1 calc R . .
H15C H 0.5303 0.5543 1.6737 0.263 Uiso 1 1 calc R . .
C16 C 0.2877(4) 0.2706(4) 1.7342(6) 0.184(3) Uani 1 1 d . . .
H16A H 0.3226 0.2380 1.7390 0.221 Uiso 1 1 calc R . .
H16B H 0.2914 0.2920 1.6874 0.221 Uiso 1 1 calc R . .
C17 C 0.2188(5) 0.2385(8) 1.7417(11) 0.430(13) Uani 1 1 d . . .
H17A H 0.2053 0.2408 1.7913 0.645 Uiso 1 1 calc R . .
H17B H 0.2212 0.1933 1.7269 0.645 Uiso 1 1 calc R . .
H17C H 0.1871 0.2613 1.7114 0.645 Uiso 1 1 calc R . .
C18 C 0.4174(2) 0.2903(2) 1.8551(3) 0.1011(15) Uani 1 1 d D . .
C19 C 0.4755(2) 0.2573(3) 1.8335(3) 0.156(3) Uani 1 1 d D . .
H19 H 0.5017 0.2733 1.7963 0.187 Uiso 1 1 calc R . .
C20 C 0.4918(2) 0.2009(3) 1.8695(3) 0.142(2) Uani 1 1 d D . .
H20 H 0.5307 0.1791 1.8569 0.171 Uiso 1 1 calc R . .
C21 C 0.45365(19) 0.1743(2) 1.9238(2) 0.0754(11) Uani 1 1 d D . .
C22 C 0.4000(3) 0.2099(2) 1.9433(3) 0.141(2) Uani 1 1 d D . .
H22 H 0.3743 0.1951 1.9815 0.169 Uiso 1 1 calc R . .
C23 C 0.3822(3) 0.2677(2) 1.9083(3) 0.124(2) Uani 1 1 d D . .
H23 H 0.3446 0.2905 1.9229 0.149 Uiso 1 1 calc R . .
C24 C 0.47065(16) 0.11054(19) 1.9558(2) 0.0605(9) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.947(2) . ?
Cu1 O3 1.950(2) 5_568 ?
Cu1 O5 1.961(3) 4_558 ?
Cu1 O4 1.959(2) 8_455 ?
Cu1 O2 2.147(3) . ?
Cu1 Cu1 2.6296(8) 5_568 ?
O1 C1 1.233(4) . ?
O3 C1 1.263(4) . ?
O3 Cu1 1.950(2) 5_568 ?
O4 C24 1.254(4) . ?
O4 Cu1 1.959(2) 8_556 ?
O5 C24 1.238(4) . ?
O5 Cu1 1.961(3) 4_548 ?
O6 C16 1.354(9) . ?
O6 C13 1.350(6) . ?
C1 C2 1.506(4) . ?
C2 C7 1.361(5) . ?
C2 C3 1.368(5) . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 C8 1.461(4) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C13 1.393(6) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 C14 1.536(6) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(5) . ?
C12 C18 1.484(6) . ?
C14 C15 1.512(7) 2_658 ?
C14 C15 1.512(7) . ?
C14 C10 1.536(6) 2_658 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.572(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.329(6) . ?
C18 C19 1.441(6) . ?
C19 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 C24 1.493(5) . ?
C22 C23 1.414(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 167.83(10) . 5_568 ?
O1 Cu1 O5 88.70(11) . 4_558 ?
O3 Cu1 O5 89.84(12) 5_568 4_558 ?
O1 Cu1 O4 90.48(10) . 8_455 ?
O3 Cu1 O4 88.46(12) 5_568 8_455 ?
O5 Cu1 O4 168.04(10) 4_558 8_455 ?
O1 Cu1 O2 93.02(10) . . ?
O3 Cu1 O2 99.15(10) 5_568 . ?
O5 Cu1 O2 98.34(12) 4_558 . ?
O4 Cu1 O2 93.62(11) 8_455 . ?
O1 Cu1 Cu1 83.54(7) . 5_568 ?
O3 Cu1 Cu1 84.31(8) 5_568 5_568 ?
O5 Cu1 Cu1 86.95(8) 4_558 5_568 ?
O4 Cu1 Cu1 81.10(7) 8_455 5_568 ?
O2 Cu1 Cu1 173.64(9) . 5_568 ?
C1 O1 Cu1 124.1(2) . . ?
C1 O3 Cu1 122.3(2) . 5_568 ?
C24 O4 Cu1 126.1(2) . 8_556 ?
C24 O5 Cu1 119.5(2) . 4_548 ?
C16 O6 C13 114.1(5) . . ?
O1 C1 O3 125.3(3) . . ?
O1 C1 C2 117.9(3) . . ?
O3 C1 C2 116.8(3) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C8 120.6(4) . . ?
C6 C5 C8 122.1(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C5 118.5(4) . . ?
C13 C8 C5 123.4(4) . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C14 124.2(4) . . ?
C11 C10 C14 117.8(4) . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 C18 117.2(4) . . ?
C13 C12 C18 123.2(5) . . ?
O6 C13 C8 120.0(4) . . ?
O6 C13 C12 119.6(4) . . ?
C8 C13 C12 120.4(5) . . ?
C15 C14 C15 108.1(7) 2_658 . ?
C15 C14 C10 110.0(4) 2_658 . ?
C15 C14 C10 110.7(3) . . ?
C15 C14 C10 110.7(3) 2_658 2_658 ?
C15 C14 C10 110.0(4) . 2_658 ?
C10 C14 C10 107.3(5) . 2_658 ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C17 105.8(11) . . ?
O6 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O6 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.5(5) . . ?
C23 C18 C12 122.5(4) . . ?
C19 C18 C12 117.0(5) . . ?
C20 C19 C18 117.2(5) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C21 123.4(5) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C22 C21 C20 116.0(4) . . ?
C22 C21 C24 123.3(4) . . ?
C20 C21 C24 120.7(4) . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C22 120.7(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O5 C24 O4 126.2(4) . . ?
O5 C24 C21 118.0(4) . . ?
O4 C24 C21 115.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 950392'
#######################################################################
#
#                 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_PCN-39t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H36 Cu2 N0 O12'
_chemical_formula_weight         919.84

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                   15.01(2)
_cell_length_b                   16.62(2)
_cell_length_c                   19.29(3)
_cell_angle_alpha                102.288(19)
_cell_angle_beta                 91.786(18)
_cell_angle_gamma                93.300(18)
_cell_volume                     4691(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36011
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_sigmaI/netI    0.6631
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             17994
_reflns_number_gt                2777
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.5000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00126(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17994
_refine_ls_number_parameters     221
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.3232
_refine_ls_R_factor_gt           0.1440
_refine_ls_wR_factor_ref         0.2789
_refine_ls_wR_factor_gt          0.2598
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54358(10) -0.49336(9) 0.44229(8) 0.0809(7) Uani 1 1 d . . .
Cu2 Cu -0.47274(10) -1.45714(9) -0.04716(9) 0.0880(7) Uani 1 1 d . . .
C1 C 0.4310(9) -0.6377(8) 0.4348(8) 0.1150(18) Uani 1 1 d . . .
C2 C 0.3925(5) -0.7218(3) 0.3975(4) 0.1150(18) Uani 1 1 d GD . .
C3 C 0.3966(5) -0.7514(4) 0.3247(4) 0.1150(18) Uani 1 1 d GD . .
H3A H 0.4282 -0.7197 0.2968 0.138 Uiso 1 1 calc R . .
C4 C 0.3542(5) -0.8275(5) 0.2928(3) 0.1150(18) Uani 1 1 d GD . .
H4A H 0.3570 -0.8477 0.2431 0.138 Uiso 1 1 calc R . .
C5 C 0.3079(5) -0.8739(3) 0.3337(4) 0.1150(18) Uani 1 1 d GD . .
C6 C 0.3039(5) -0.8443(4) 0.4064(4) 0.1150(18) Uani 1 1 d GD . .
H6A H 0.2722 -0.8760 0.4344 0.138 Uiso 1 1 calc R . .
C7 C 0.3462(5) -0.7682(5) 0.4383(3) 0.1150(18) Uani 1 1 d GD . .
H7A H 0.3435 -0.7480 0.4881 0.138 Uiso 1 1 calc R . .
C8 C 0.2614(5) -0.9556(4) 0.3030(5) 0.120(2) Uani 1 1 d GD . .
C9 C 0.3020(4) -1.0151(5) 0.2546(5) 0.120(2) Uani 1 1 d GD . .
C10 C 0.2587(5) -1.0925(4) 0.2296(4) 0.120(2) Uani 1 1 d GD . .
C11 C 0.1747(5) -1.1105(4) 0.2530(5) 0.120(2) Uani 1 1 d GD . .
H11A H 0.1451 -1.1634 0.2359 0.144 Uiso 1 1 calc R . .
C12 C 0.1340(4) -1.0510(5) 0.3013(5) 0.120(2) Uani 1 1 d GD . .
C13 C 0.1774(5) -0.9736(4) 0.3263(4) 0.120(2) Uani 1 1 d GD . .
H13A H 0.1496 -0.9330 0.3594 0.144 Uiso 1 1 calc R . .
C14 C 0.3044(5) -1.1663(5) 0.1872(5) 0.138(3) Uani 1 1 d GD . .
C15 C 0.3463(6) -1.1609(4) 0.1250(5) 0.138(3) Uani 1 1 d GD . .
H15A H 0.3494 -1.1103 0.1095 0.165 Uiso 1 1 calc R . .
C16 C 0.3837(6) -1.2296(6) 0.0853(4) 0.138(3) Uani 1 1 d GD . .
H16A H 0.4124 -1.2259 0.0428 0.165 Uiso 1 1 calc R . .
C17 C 0.3792(5) -1.3037(5) 0.1079(5) 0.138(3) Uani 1 1 d GD . .
C18 C 0.3373(6) -1.3091(4) 0.1702(5) 0.138(3) Uani 1 1 d GD . .
H18A H 0.3341 -1.3598 0.1856 0.165 Uiso 1 1 calc R . .
C19 C 0.2999(6) -1.2405(6) 0.2098(4) 0.138(3) Uani 1 1 d GD . .
H19A H 0.2712 -1.2441 0.2523 0.165 Uiso 1 1 calc R . .
C20 C 0.4205(11) -1.3734(9) 0.0686(9) 0.138(3) Uani 1 1 d . . .
C21 C 0.0385(9) -1.0725(7) 0.3294(9) 0.108(5) Uani 1 1 d . . .
C22 C 0.0287(9) -1.0339(8) 0.4049(7) 0.148(7) Uani 1 1 d . . .
H22A H 0.0691 -1.0580 0.4345 0.222 Uiso 1 1 calc R . .
H22B H -0.0331 -1.0438 0.4176 0.222 Uiso 1 1 calc R . .
H22C H 0.0434 -0.9744 0.4126 0.222 Uiso 1 1 calc R . .
C23 C -0.0329(9) -1.0350(8) 0.2820(8) 0.170(8) Uani 1 1 d . . .
H23A H -0.0934 -1.0458 0.2969 0.255 Uiso 1 1 calc R . .
H23B H -0.0286 -1.0613 0.2318 0.255 Uiso 1 1 calc R . .
H23C H -0.0198 -0.9754 0.2885 0.255 Uiso 1 1 calc R . .
C24 C 0.0165(5) -1.1634(4) 0.3193(4) 0.099(2) Uani 1 1 d GD . .
C25 C 0.0765(4) -1.2046(5) 0.3531(4) 0.099(2) Uani 1 1 d GD . .
H25A H 0.1238 -1.1744 0.3832 0.119 Uiso 1 1 calc R . .
C26 C 0.0674(5) -1.2901(5) 0.3428(4) 0.099(2) Uani 1 1 d GDU . .
C27 C -0.0017(6) -1.3343(4) 0.2987(5) 0.099(2) Uani 1 1 d GD . .
C28 C -0.0618(4) -1.2930(5) 0.2649(4) 0.099(2) Uani 1 1 d GD . .
C29 C -0.0527(5) -1.2076(5) 0.2752(4) 0.099(2) Uani 1 1 d GD . .
H29A H -0.0937 -1.1794 0.2522 0.119 Uiso 1 1 calc R . .
C30 C 0.1396(5) -1.3353(5) 0.3734(6) 0.1386(19) Uani 1 1 d GDU . .
C31 C 0.2117(7) -1.3541(6) 0.3307(4) 0.1386(19) Uani 1 1 d GD . .
H31A H 0.2105 -1.3443 0.2840 0.166 Uiso 1 1 calc R . .
C32 C 0.2854(5) -1.3874(6) 0.3564(5) 0.1386(19) Uani 1 1 d GD . .
H32A H 0.3347 -1.4003 0.3273 0.166 Uiso 1 1 calc R . .
C33 C 0.2871(5) -1.4019(5) 0.4248(6) 0.1386(19) Uani 1 1 d GD . .
C34 C 0.2150(7) -1.3830(6) 0.4674(4) 0.1386(19) Uani 1 1 d GD . .
H34A H 0.2161 -1.3929 0.5142 0.166 Uiso 1 1 calc R . .
C35 C 0.1412(5) -1.3497(6) 0.4417(5) 0.1386(19) Uani 1 1 d GD . .
H35A H 0.0920 -1.3368 0.4709 0.166 Uiso 1 1 calc R . .
C36 C 0.3612(10) -1.4349(10) 0.4517(9) 0.1386(19) Uani 1 1 d . . .
C37 C -0.1381(4) -1.3344(4) 0.2148(4) 0.0983(16) Uani 1 1 d GD . .
C38 C -0.1973(5) -1.3912(5) 0.2356(3) 0.0983(16) Uani 1 1 d GD . .
H38A H -0.1888 -1.4047 0.2807 0.118 Uiso 1 1 calc R . .
C39 C -0.2690(4) -1.4283(4) 0.1905(4) 0.0983(16) Uani 1 1 d GD . .
H39A H -0.3095 -1.4671 0.2048 0.118 Uiso 1 1 calc R . .
C40 C -0.2815(4) -1.4085(4) 0.1246(4) 0.0983(16) Uani 1 1 d GD . .
C41 C -0.2222(5) -1.3517(5) 0.1038(3) 0.0983(16) Uani 1 1 d GD . .
H41A H -0.2307 -1.3382 0.0587 0.118 Uiso 1 1 calc R . .
C42 C -0.1506(5) -1.3146(4) 0.1489(4) 0.0983(16) Uani 1 1 d GD . .
H42A H -0.1101 -1.2757 0.1346 0.118 Uiso 1 1 calc R . .
C43 C -0.3597(9) -1.4423(8) 0.0723(7) 0.0983(16) Uani 1 1 d . . .
C44 C 0.4552(5) -1.0146(11) 0.2805(10) 0.244(10) Uani 1 1 d DU . .
H44A H 0.4621 -1.0743 0.2769 0.293 Uiso 1 1 calc R . .
H44B H 0.4460 -0.9876 0.3304 0.293 Uiso 1 1 calc R . .
C45 C 0.5424(11) -0.9684(11) 0.2464(10) 0.272(12) Uani 1 1 d DU . .
H45A H 0.5981 -0.9754 0.2718 0.407 Uiso 1 1 calc R . .
H45B H 0.5336 -0.9094 0.2519 0.407 Uiso 1 1 calc R . .
H45C H 0.5458 -0.9937 0.1959 0.407 Uiso 1 1 calc R . .
C46 C 0.0221(12) -1.4584(10) 0.2294(10) 0.193(5) Uani 1 1 d . . .
H46A H 0.0848 -1.4390 0.2249 0.231 Uiso 1 1 calc R . .
H46B H -0.0157 -1.4508 0.1886 0.231 Uiso 1 1 calc R . .
C47 C 0.0116(10) -1.5582(8) 0.2435(8) 0.193(5) Uani 1 1 d . . .
H47A H 0.0374 -1.5960 0.2043 0.289 Uiso 1 1 calc R . .
H47B H -0.0517 -1.5748 0.2460 0.289 Uiso 1 1 calc R . .
H47C H 0.0433 -1.5603 0.2882 0.289 Uiso 1 1 calc R . .
O1 O 0.4872(5) -0.6012(4) 0.3960(5) 0.1150(18) Uani 1 1 d . . .
O2 O -0.3695(5) -1.4213(5) 0.0171(4) 0.0983(16) Uani 1 1 d . . .
O3 O 0.4358(6) -1.4444(6) 0.4165(5) 0.1386(19) Uani 1 1 d . . .
O4 O 0.6208(5) -0.4703(5) 0.3580(4) 0.107(3) Uani 1 1 d . . .
O5 O 0.3567(5) -1.4574(6) 0.5171(5) 0.1386(19) Uani 1 1 d . . .
O6 O 0.4620(5) -1.3651(4) 0.0091(4) 0.098(2) Uani 1 1 d . . .
O7 O -0.4142(5) -1.3891(5) -0.1268(5) 0.133(4) Uani 1 1 d . . .
O8 O 0.4196(5) -1.4421(5) 0.0903(4) 0.098(2) Uani 1 1 d . . .
O9 O 0.4175(5) -0.6129(5) 0.4956(5) 0.1150(18) Uani 1 1 d . . .
O10 O -0.4149(5) -1.4974(5) 0.1037(4) 0.0983(16) Uani 1 1 d . . .
O11 O 0.3844(7) -0.9999(7) 0.2323(7) 0.219(7) Uani 1 1 d U . .
O12 O -0.0122(8) -1.4235(7) 0.2957(7) 0.193(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.956(7) . ?
Cu1 O9 1.957(7) 2_646 ?
Cu1 O3 1.950(8) 1_565 ?
Cu1 O5 1.967(9) 2_636 ?
Cu1 O4 2.114(8) . ?
Cu1 Cu1 2.660(5) 2_646 ?
Cu2 O8 1.933(7) 2_525 ?
Cu2 O2 1.938(7) . ?
Cu2 O6 2.003(7) 1_455 ?
Cu2 O10 1.998(7) 2_425 ?
Cu2 O7 2.262(9) . ?
Cu2 Cu2 2.660(5) 2_425 ?
C1 O9 1.186(15) . ?
C1 O1 1.347(15) . ?
C1 C2 1.503(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.485(7) . ?
C6 C7 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 O11 1.349(11) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.533(7) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C21 1.596(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C20 1.429(15) . ?
C18 C19 1.3900 . ?
C20 O8 1.296(17) . ?
C20 O6 1.350(17) . ?
C21 C22 1.477(16) . ?
C21 C24 1.498(13) . ?
C21 C23 1.621(17) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C30 1.526(8) . ?
C27 C28 1.3900 . ?
C27 O12 1.471(12) . ?
C28 C29 1.3900 . ?
C28 C37 1.509(7) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C36 1.401(15) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C36 O3 1.327(16) . ?
C36 O5 1.393(16) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C43 1.524(12) . ?
C41 C42 1.3900 . ?
C43 O2 1.197(14) . ?
C43 O10 1.441(15) . ?
C44 O11 1.456(18) . ?
C44 C45 1.7002(19) . ?
C46 O12 1.413(19) . ?
C46 C47 1.74(2) . ?
O3 Cu1 1.950(8) 1_545 ?
O5 Cu1 1.967(9) 2_636 ?
O6 Cu2 2.003(7) 1_655 ?
O8 Cu2 1.933(7) 2_525 ?
O9 Cu1 1.957(7) 2_646 ?
O10 Cu2 1.998(7) 2_425 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O9 167.9(4) . 2_646 ?
O1 Cu1 O3 88.0(4) . 1_565 ?
O9 Cu1 O3 88.8(4) 2_646 1_565 ?
O1 Cu1 O5 92.7(4) . 2_636 ?
O9 Cu1 O5 88.7(4) 2_646 2_636 ?
O3 Cu1 O5 170.8(4) 1_565 2_636 ?
O1 Cu1 O4 98.8(4) . . ?
O9 Cu1 O4 93.1(4) 2_646 . ?
O3 Cu1 O4 97.2(4) 1_565 . ?
O5 Cu1 O4 91.8(4) 2_636 . ?
O1 Cu1 Cu1 87.8(3) . 2_646 ?
O9 Cu1 Cu1 80.3(3) 2_646 2_646 ?
O3 Cu1 Cu1 83.9(3) 1_565 2_646 ?
O5 Cu1 Cu1 87.0(3) 2_636 2_646 ?
O4 Cu1 Cu1 173.3(2) . 2_646 ?
O8 Cu2 O2 91.7(3) 2_525 . ?
O8 Cu2 O6 169.5(4) 2_525 1_455 ?
O2 Cu2 O6 88.8(3) . 1_455 ?
O8 Cu2 O10 87.6(3) 2_525 2_425 ?
O2 Cu2 O10 172.2(4) . 2_425 ?
O6 Cu2 O10 90.4(3) 1_455 2_425 ?
O8 Cu2 O7 92.2(4) 2_525 . ?
O2 Cu2 O7 90.8(3) . . ?
O6 Cu2 O7 98.3(4) 1_455 . ?
O10 Cu2 O7 96.9(3) 2_425 . ?
O8 Cu2 Cu2 84.0(3) 2_525 2_425 ?
O2 Cu2 Cu2 85.8(3) . 2_425 ?
O6 Cu2 Cu2 85.6(3) 1_455 2_425 ?
O10 Cu2 Cu2 86.5(3) 2_425 2_425 ?
O7 Cu2 Cu2 174.8(2) . 2_425 ?
O9 C1 O1 125.8(12) . . ?
O9 C1 C2 119.5(14) . . ?
O1 C1 C2 114.2(11) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.0(9) . . ?
C7 C2 C1 116.9(9) . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 122.7(7) . . ?
C6 C5 C8 117.3(7) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 121.3(6) . . ?
C13 C8 C5 118.6(6) . . ?
O11 C9 C10 118.7(7) . . ?
O11 C9 C8 121.3(7) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C14 123.5(6) . . ?
C11 C10 C14 115.6(7) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C21 119.9(7) . . ?
C13 C12 C21 120.1(7) . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C10 120.7(8) . . ?
C19 C14 C10 119.2(8) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 120.0(11) . . ?
C16 C17 C20 119.9(11) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
O8 C20 O6 121.2(13) . . ?
O8 C20 C17 120.7(16) . . ?
O6 C20 C17 118.2(15) . . ?
C22 C21 C24 108.3(13) . . ?
C22 C21 C12 113.1(10) . . ?
C24 C21 C12 112.9(10) . . ?
C22 C21 C23 108.4(12) . . ?
C24 C21 C23 108.6(10) . . ?
C12 C21 C23 105.4(12) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C21 114.7(9) . . ?
C29 C24 C21 125.0(9) . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C30 120.3(7) . . ?
C25 C26 C30 119.4(7) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 O12 122.9(8) . . ?
C26 C27 O12 116.8(8) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C37 124.8(7) . . ?
C29 C28 C37 115.2(7) . . ?
C28 C29 C24 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C26 115.2(8) . . ?
C35 C30 C26 124.4(8) . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C36 C33 C32 120.7(11) . . ?
C36 C33 C34 119.3(11) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C33 C36 O3 121.4(16) . . ?
C33 C36 O5 119.1(14) . . ?
O3 C36 O5 119.4(13) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C28 119.5(7) . . ?
C42 C37 C28 120.5(7) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C43 115.4(9) . . ?
C39 C40 C43 124.6(9) . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C37 120.0 . . ?
O2 C43 O10 130.3(12) . . ?
O2 C43 C40 122.3(13) . . ?
O10 C43 C40 107.4(11) . . ?
O11 C44 C45 98.4(14) . . ?
O12 C46 C47 93.5(16) . . ?
C1 O1 Cu1 116.6(8) . . ?
C43 O2 Cu2 123.1(10) . . ?
C36 O3 Cu1 127.7(11) . 1_545 ?
C36 O5 Cu1 121.9(9) . 2_636 ?
C20 O6 Cu2 121.3(10) . 1_655 ?
C20 O8 Cu2 127.9(10) . 2_525 ?
C1 O9 Cu1 129.0(10) . 2_646 ?
C43 O10 Cu2 114.4(7) . 2_425 ?
C9 O11 C44 112.8(13) . . ?
C46 O12 C27 103.2(15) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 950464'
#######################################################################
#
#                 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_PCN-38

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            PCN-38
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H64 Cu4 N0 O24'
_chemical_formula_weight         1783.57

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   20.639(9)
_cell_length_b                   22.923(10)
_cell_length_c                   23.247(10)
_cell_angle_alpha                82.718(6)
_cell_angle_beta                 71.061(6)
_cell_angle_gamma                80.352(7)
_cell_volume                     10225(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67107
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.4626
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         24.92
_reflns_number_total             34955
_reflns_number_gt                5568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         34955
_refine_ls_number_parameters     247
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44455(15) 0.77446(14) -0.26267(13) 0.042 Uani 1 1 d U . .
Cu2 Cu 0.55607(15) 0.72511(14) -0.23729(13) 0.041 Uani 1 1 d U . .
Cu3 Cu -0.04141(14) 1.23679(14) 0.22277(13) 0.037 Uani 1 1 d U . .
Cu4 Cu 0.04179(14) 1.26287(14) 0.27723(13) 0.037 Uani 1 1 d U . .
O1 O 0.4124(7) 0.6983(7) -0.2362(6) 0.051 Uani 1 1 d . . .
O1S O 0.3556(7) 0.8220(6) -0.2825(5) 0.063 Uani 1 1 d U . .
O2S O 0.6459(7) 0.6738(6) -0.2128(5) 0.063 Uani 1 1 d U . .
O2 O 0.5062(6) 0.6552(6) -0.2163(4) 0.051 Uani 1 1 d . . .
O3S O -0.1130(6) 1.2181(5) 0.1812(5) 0.063 Uani 1 1 d U . .
O3 O 0.4140(8) 0.7955(7) -0.1780(7) 0.051 Uani 1 1 d . . .
O4S O 0.1197(6) 1.2744(5) 0.3227(5) 0.063 Uani 1 1 d U . .
O4 O 0.5111(8) 0.7535(7) -0.1579(7) 0.051 Uani 1 1 d . . .
O5 O 0.0186(8) 1.1610(7) 0.2092(6) 0.051 Uani 1 1 d . . .
O6 O 0.0859(7) 1.1824(7) 0.2588(7) 0.051 Uani 1 1 d . . .
O7 O 0.4101(7) 1.1989(7) 0.2666(6) 0.051 Uani 1 1 d . . .
O8 O 0.5024(6) 1.1579(6) 0.2908(4) 0.051 Uani 1 1 d . . .
O9 O 0.0202(8) 0.7698(7) 0.6498(7) 0.051 Uani 1 1 d . . .
O10 O 0.0924(7) 0.7914(7) 0.6960(7) 0.051 Uani 1 1 d . . .
O11 O 0.0202(8) 0.2699(7) 0.1494(7) 0.051 Uani 1 1 d . . .
O12 O 0.0925(7) 0.2919(7) 0.1965(7) 0.051 Uani 1 1 d . . .
O13 O 0.5097(8) 0.2553(7) -0.6572(7) 0.051 Uani 1 1 d . . .
O14 O 0.4135(8) 0.2952(7) -0.6778(7) 0.051 Uani 1 1 d . . .
O15 O 0.0190(8) 0.6603(7) -0.2885(6) 0.051 Uani 1 1 d . . .
O16 O 0.0869(7) 0.6815(7) -0.2415(7) 0.051 Uani 1 1 d . . .
O17 O 0.2735(5) 0.4543(5) -0.4395(4) 0.051 Uani 1 1 d . . .
O18 O 0.2685(6) 0.4603(5) -0.0486(5) 0.051 Uani 1 1 d . . .
O19 O 0.2608(5) 0.9487(4) 0.0624(4) 0.051 Uani 1 1 d . . .
O20 O 0.2771(5) 0.9550(5) 0.4543(5) 0.051 Uani 1 1 d . . .
C1 C 0.4450(12) 0.6580(11) -0.2168(10) 0.051 Uani 1 1 d . . .
C2 C 0.4176(8) 0.5970(5) -0.1968(6) 0.051 Uani 1 1 d G . .
C3 C 0.3469(7) 0.5974(6) -0.1836(6) 0.051 Uani 1 1 d G . .
H3A H 0.3179 0.6338 -0.1868 0.061 Uiso 1 1 calc R . .
C4 C 0.3184(5) 0.5447(8) -0.1659(6) 0.051 Uani 1 1 d G . .
H4A H 0.2701 0.5449 -0.1569 0.061 Uiso 1 1 calc R . .
C5 C 0.3608(8) 0.4915(6) -0.1613(6) 0.051 Uani 1 1 d G . .
C6 C 0.4315(7) 0.4910(5) -0.1745(6) 0.051 Uani 1 1 d G . .
H6A H 0.4604 0.4547 -0.1713 0.061 Uiso 1 1 calc R . .
C7 C 0.4599(5) 0.5438(7) -0.1922(5) 0.051 Uani 1 1 d G . .
H7A H 0.5083 0.5435 -0.2012 0.061 Uiso 1 1 calc R . .
C8 C 0.3310(8) 0.4355(6) -0.1490(8) 0.051 Uani 1 1 d G . .
C9 C 0.2844(8) 0.4207(7) -0.0927(6) 0.051 Uani 1 1 d G . .
C10 C 0.2543(6) 0.3690(8) -0.0836(5) 0.051 Uani 1 1 d G . .
C11 C 0.2709(7) 0.3320(6) -0.1307(8) 0.051 Uani 1 1 d G . .
H11A H 0.2503 0.2967 -0.1244 0.061 Uiso 1 1 calc R . .
C12 C 0.3175(8) 0.3468(7) -0.1870(6) 0.051 Uani 1 1 d G . .
C13 C 0.3475(6) 0.3985(7) -0.1962(5) 0.051 Uani 1 1 d G . .
H13A H 0.3794 0.4085 -0.2347 0.061 Uiso 1 1 calc R . .
C14 C 0.2088(7) 0.3497(7) -0.0234(5) 0.051 Uani 1 1 d G . .
C15 C 0.1450(8) 0.3344(7) -0.0194(6) 0.051 Uani 1 1 d G . .
H15A H 0.1312 0.3374 -0.0550 0.061 Uiso 1 1 calc R . .
C16 C 0.1014(6) 0.3149(7) 0.0366(7) 0.051 Uani 1 1 d G . .
H16A H 0.0578 0.3045 0.0392 0.061 Uiso 1 1 calc R . .
C17 C 0.1216(7) 0.3106(7) 0.0886(6) 0.051 Uani 1 1 d G . .
C18 C 0.1854(8) 0.3258(7) 0.0847(6) 0.051 Uani 1 1 d G . .
H18A H 0.1992 0.3229 0.1203 0.061 Uiso 1 1 calc R . .
C19 C 0.2290(6) 0.3454(7) 0.0287(7) 0.051 Uani 1 1 d G . .
H19A H 0.2726 0.3558 0.0260 0.061 Uiso 1 1 calc R . .
C20 C 0.0738(13) 0.2878(11) 0.1500(11) 0.051 Uani 1 1 d . . .
C21 C 0.0706(12) 0.6483(12) -0.2703(11) 0.051 Uani 1 1 d . . .
C22 C 0.1157(7) 0.5920(5) -0.2857(7) 0.051 Uani 1 1 d G . .
C23 C 0.1701(8) 0.5748(7) -0.2615(6) 0.051 Uani 1 1 d G . .
H23A H 0.1777 0.5993 -0.2349 0.061 Uiso 1 1 calc R . .
C24 C 0.2133(6) 0.5219(8) -0.2763(6) 0.051 Uani 1 1 d G . .
H24A H 0.2504 0.5101 -0.2598 0.061 Uiso 1 1 calc R . .
C25 C 0.2022(7) 0.4861(5) -0.3153(7) 0.051 Uani 1 1 d G . .
C26 C 0.1478(8) 0.5033(7) -0.3394(5) 0.051 Uani 1 1 d G . .
H26A H 0.1402 0.4788 -0.3660 0.061 Uiso 1 1 calc R . .
C27 C 0.1046(6) 0.5562(7) -0.3246(6) 0.051 Uani 1 1 d G . .
H27A H 0.0675 0.5680 -0.3411 0.061 Uiso 1 1 calc R . .
C28 C 0.2502(7) 0.4320(6) -0.3319(8) 0.051 Uani 1 1 d G . .
C29 C 0.2674(7) 0.3981(7) -0.2837(5) 0.051 Uani 1 1 d G . .
H29A H 0.2462 0.4096 -0.2433 0.061 Uiso 1 1 calc R . .
C30 C 0.3155(8) 0.3472(7) -0.2946(6) 0.051 Uani 1 1 d G . .
C31 C 0.3464(7) 0.3303(6) -0.3538(8) 0.051 Uani 1 1 d G . .
H31A H 0.3793 0.2955 -0.3613 0.061 Uiso 1 1 calc R . .
C32 C 0.3292(8) 0.3642(8) -0.4020(5) 0.051 Uani 1 1 d G . .
C33 C 0.2811(8) 0.4150(7) -0.3911(7) 0.051 Uani 1 1 d G . .
C34 C 0.3590(8) 0.3436(6) -0.4646(5) 0.051 Uani 1 1 d G . .
C35 C 0.4284(8) 0.3199(7) -0.4837(7) 0.051 Uani 1 1 d G . .
H35A H 0.4556 0.3174 -0.4572 0.061 Uiso 1 1 calc R . .
C36 C 0.4581(6) 0.2997(6) -0.5417(7) 0.051 Uani 1 1 d G . .
H36A H 0.5055 0.2835 -0.5548 0.061 Uiso 1 1 calc R . .
C37 C 0.4184(8) 0.3033(6) -0.5805(5) 0.051 Uani 1 1 d G . .
C38 C 0.3490(8) 0.3270(7) -0.5613(7) 0.051 Uani 1 1 d G . .
H38A H 0.3218 0.3295 -0.5879 0.061 Uiso 1 1 calc R . .
C39 C 0.3193(5) 0.3472(6) -0.5034(7) 0.051 Uani 1 1 d G . .
H39A H 0.2719 0.3634 -0.4903 0.061 Uiso 1 1 calc R . .
C40 C 0.4496(12) 0.2814(11) -0.6419(10) 0.051 Uani 1 1 d . . .
C41 C 0.4508(13) 0.7819(11) -0.1447(10) 0.051 Uani 1 1 d . . .
C42 C 0.4194(8) 0.8020(6) -0.0796(5) 0.051 Uani 1 1 d G . .
C43 C 0.3503(8) 0.8266(7) -0.0607(7) 0.051 Uani 1 1 d G . .
H43A H 0.3231 0.8293 -0.0873 0.061 Uiso 1 1 calc R . .
C44 C 0.3209(5) 0.8473(6) -0.0030(7) 0.051 Uani 1 1 d G . .
H44A H 0.2737 0.8641 0.0100 0.061 Uiso 1 1 calc R . .
C45 C 0.3606(8) 0.8434(6) 0.0359(5) 0.051 Uani 1 1 d G . .
C46 C 0.4298(8) 0.8188(7) 0.0170(7) 0.051 Uani 1 1 d G . .
H46A H 0.4569 0.8161 0.0435 0.061 Uiso 1 1 calc R . .
C47 C 0.4591(6) 0.7981(6) -0.0408(7) 0.051 Uani 1 1 d G . .
H47A H 0.5064 0.7813 -0.0537 0.061 Uiso 1 1 calc R . .
C48 C 0.3304(8) 0.8638(8) 0.0988(5) 0.051 Uani 1 1 d G . .
C49 C 0.2829(8) 0.9151(7) 0.1097(7) 0.051 Uani 1 1 d G . .
C50 C 0.2516(7) 0.9317(6) 0.1690(8) 0.051 Uani 1 1 d G . .
C51 C 0.2679(7) 0.8971(7) 0.2173(5) 0.051 Uani 1 1 d G . .
H51A H 0.2465 0.9084 0.2578 0.061 Uiso 1 1 calc R . .
C52 C 0.3153(8) 0.8458(7) 0.2063(6) 0.051 Uani 1 1 d G . .
C53 C 0.3466(7) 0.8292(6) 0.1471(8) 0.051 Uani 1 1 d G . .
H53A H 0.3790 0.7942 0.1396 0.061 Uiso 1 1 calc R . .
C54 C 0.2037(7) 0.9876(5) 0.1836(7) 0.051 Uani 1 1 d G . .
C55 C 0.1502(8) 1.0048(7) 0.1585(5) 0.051 Uani 1 1 d G . .
H55A H 0.1438 0.9808 0.1309 0.061 Uiso 1 1 calc R . .
C56 C 0.1061(6) 1.0573(7) 0.1737(6) 0.051 Uani 1 1 d G . .
H56A H 0.0695 1.0691 0.1565 0.061 Uiso 1 1 calc R . .
C57 C 0.1155(7) 1.0925(5) 0.2141(7) 0.051 Uani 1 1 d G . .
C58 C 0.1690(8) 1.0752(7) 0.2393(6) 0.051 Uani 1 1 d G . .
H58A H 0.1754 1.0992 0.2669 0.061 Uiso 1 1 calc R . .
C59 C 0.2131(6) 1.0227(8) 0.2240(6) 0.051 Uani 1 1 d G . .
H59A H 0.2496 1.0109 0.2412 0.061 Uiso 1 1 calc R . .
C60 C 0.0687(12) 1.1481(12) 0.2289(11) 0.051 Uani 1 1 d . . .
C61 C 0.4483(12) 1.1564(11) 0.2825(10) 0.051 Uani 1 1 d . . .
C62 C 0.4147(8) 1.0992(5) 0.3065(6) 0.051 Uani 1 1 d G . .
C63 C 0.3447(7) 1.0986(6) 0.3166(6) 0.051 Uani 1 1 d G . .
H63A H 0.3155 1.1346 0.3124 0.061 Uiso 1 1 calc R . .
C64 C 0.3172(5) 1.0453(8) 0.3328(6) 0.051 Uani 1 1 d G . .
H64A H 0.2693 1.0448 0.3397 0.061 Uiso 1 1 calc R . .
C65 C 0.3598(8) 0.9926(6) 0.3389(6) 0.051 Uani 1 1 d G . .
C66 C 0.4298(7) 0.9932(5) 0.3288(6) 0.051 Uani 1 1 d G . .
H66A H 0.4590 0.9572 0.3329 0.061 Uiso 1 1 calc R . .
C67 C 0.4573(5) 1.0465(7) 0.3126(5) 0.051 Uani 1 1 d G . .
H67A H 0.5052 1.0469 0.3057 0.061 Uiso 1 1 calc R . .
C68 C 0.3324(8) 0.9347(6) 0.3517(8) 0.051 Uani 1 1 d G . .
C69 C 0.3502(6) 0.8966(7) 0.3054(5) 0.051 Uani 1 1 d G . .
H69A H 0.3834 0.9057 0.2673 0.061 Uiso 1 1 calc R . .
C70 C 0.3195(8) 0.8452(7) 0.3147(6) 0.051 Uani 1 1 d G . .
C71 C 0.2710(7) 0.8319(6) 0.3703(8) 0.051 Uani 1 1 d G . .
H71A H 0.2500 0.7968 0.3767 0.061 Uiso 1 1 calc R . .
C72 C 0.2531(6) 0.8700(8) 0.4167(5) 0.051 Uani 1 1 d G . .
C73 C 0.2838(8) 0.9214(7) 0.4074(6) 0.051 Uani 1 1 d G . .
C74 C 0.2077(7) 0.8507(7) 0.4775(5) 0.051 Uani 1 1 d G . .
C75 C 0.1440(8) 0.8354(7) 0.4811(6) 0.051 Uani 1 1 d G . .
H75A H 0.1301 0.8388 0.4456 0.061 Uiso 1 1 calc R . .
C76 C 0.1007(6) 0.8149(7) 0.5369(7) 0.051 Uani 1 1 d G . .
H76A H 0.0572 0.8044 0.5394 0.061 Uiso 1 1 calc R . .
C77 C 0.1210(7) 0.8099(6) 0.5889(6) 0.051 Uani 1 1 d G . .
C78 C 0.1847(8) 0.8253(7) 0.5853(6) 0.051 Uani 1 1 d G . .
H78A H 0.1986 0.8218 0.6208 0.061 Uiso 1 1 calc R . .
C79 C 0.2280(6) 0.8457(7) 0.5295(7) 0.051 Uani 1 1 d G . .
H79A H 0.2715 0.8562 0.5270 0.061 Uiso 1 1 calc R . .
C80 C 0.0749(13) 0.7878(11) 0.6503(11) 0.051 Uani 1 1 d . . .
C101 C 0.2888(6) 0.2585(7) -0.2279(7) 0.051 Uani 1 1 d . . .
H10A H 0.2400 0.2756 -0.2178 0.076 Uiso 1 1 calc R . .
H10B H 0.2962 0.2317 -0.1936 0.076 Uiso 1 1 calc R . .
H10C H 0.3016 0.2363 -0.2642 0.076 Uiso 1 1 calc R . .
C102 C 0.3335(12) 0.3082(11) -0.2404(10) 0.051 Uani 1 1 d . . .
C103 C 0.4111(8) 0.2853(8) -0.2545(6) 0.051 Uani 1 1 d . . .
H10D H 0.4190 0.2609 -0.2190 0.076 Uiso 1 1 calc R . .
H10E H 0.4373 0.3191 -0.2636 0.076 Uiso 1 1 calc R . .
H10F H 0.4263 0.2614 -0.2897 0.076 Uiso 1 1 calc R . .
C104 C 0.3036(6) 0.7541(7) 0.2746(7) 0.051 Uani 1 1 d . . .
H10G H 0.2532 0.7636 0.2876 0.076 Uiso 1 1 calc R . .
H10H H 0.3180 0.7307 0.3078 0.076 Uiso 1 1 calc R . .
H10I H 0.3188 0.7312 0.2386 0.076 Uiso 1 1 calc R . .
C105 C 0.3340(12) 0.8076(11) 0.2599(10) 0.051 Uani 1 1 d . . .
C106 C 0.4178(8) 0.7885(8) 0.2371(6) 0.051 Uani 1 1 d . . .
H10J H 0.4320 0.7649 0.2702 0.076 Uiso 1 1 calc R . .
H10K H 0.4408 0.8242 0.2256 0.076 Uiso 1 1 calc R . .
H10L H 0.4308 0.7649 0.2017 0.076 Uiso 1 1 calc R . .
C107 C 0.3104(7) 0.5034(5) -0.4619(6) 0.051 Uani 1 1 d . . .
H10M H 0.2941 0.5265 -0.4942 0.076 Uiso 1 1 calc R . .
H10N H 0.3599 0.4893 -0.4784 0.076 Uiso 1 1 calc R . .
H10O H 0.3029 0.5286 -0.4286 0.076 Uiso 1 1 calc R . .
C108 C 0.1922(5) 0.4961(6) -0.0261(5) 0.051 Uani 1 1 d . . .
H10P H 0.1890 0.5206 0.0066 0.076 Uiso 1 1 calc R . .
H10Q H 0.1584 0.4679 -0.0107 0.076 Uiso 1 1 calc R . .
H10R H 0.1825 0.5215 -0.0603 0.076 Uiso 1 1 calc R . .
C109 C 0.3061(7) 0.9866(5) 0.0422(6) 0.051 Uani 1 1 d . . .
H10S H 0.2973 1.0116 0.0074 0.076 Uiso 1 1 calc R . .
H10T H 0.3529 0.9648 0.0295 0.076 Uiso 1 1 calc R . .
H10U H 0.3019 1.0116 0.0749 0.076 Uiso 1 1 calc R . .
C110 C 0.2134(5) 0.9864(6) 0.4678(5) 0.051 Uani 1 1 d . . .
H11B H 0.2072 1.0121 0.5003 0.076 Uiso 1 1 calc R . .
H11C H 0.1785 0.9592 0.4815 0.076 Uiso 1 1 calc R . .
H11D H 0.2081 1.0108 0.4314 0.076 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.928(17) . ?
Cu1 O13 1.946(17) 2_664 ?
Cu1 O3 1.958(18) . ?
Cu1 O8 1.969(14) 2_675 ?
Cu1 O1S 2.126(15) . ?
Cu1 Cu2 2.6010(17) . ?
Cu2 O4 1.918(17) . ?
Cu2 O7 1.944(17) 2_675 ?
Cu2 O14 1.958(18) 2_664 ?
Cu2 O2 1.972(14) . ?
Cu2 O2S 2.220(14) . ?
Cu3 O11 1.921(16) 1_565 ?
Cu3 O10 1.929(16) 2_576 ?
Cu3 O5 1.953(18) . ?
Cu3 O16 1.983(19) 2_575 ?
Cu3 O3S 2.131(13) . ?
Cu3 Cu4 2.6183(15) . ?
Cu4 O9 1.915(16) 2_576 ?
Cu4 O12 1.924(16) 1_565 ?
Cu4 O6 1.949(19) . ?
Cu4 O15 1.976(18) 2_575 ?
Cu4 O4S 2.256(13) . ?
O1 C1 1.18(3) . ?
O2 C1 1.26(3) . ?
O3 C41 1.23(3) . ?
O4 C41 1.26(3) . ?
O5 C60 1.24(3) . ?
O6 C60 1.27(3) . ?
O7 C61 1.24(3) . ?
O7 Cu2 1.944(17) 2_675 ?
O8 C61 1.20(3) . ?
O8 Cu1 1.969(14) 2_675 ?
O9 C80 1.27(3) . ?
O9 Cu4 1.915(16) 2_576 ?
O10 C80 1.24(3) . ?
O10 Cu3 1.929(16) 2_576 ?
O11 C20 1.25(3) . ?
O11 Cu3 1.921(16) 1_545 ?
O12 C20 1.28(3) . ?
O12 Cu4 1.924(16) 1_545 ?
O13 C40 1.24(3) . ?
O13 Cu1 1.946(17) 2_664 ?
O14 C40 1.27(3) . ?
O14 Cu2 1.958(18) 2_664 ?
O15 C21 1.25(3) . ?
O15 Cu4 1.976(18) 2_575 ?
O16 C21 1.22(3) . ?
O16 Cu3 1.983(19) 2_575 ?
O17 C33 1.382(15) . ?
O17 C107 1.415(13) . ?
O18 C9 1.378(17) . ?
O18 C108 1.602(15) . ?
O19 C109 1.316(13) . ?
O19 C49 1.417(15) . ?
O20 C110 1.348(15) . ?
O20 C73 1.372(17) . ?
C1 C2 1.56(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.471(16) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.472(15) . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 C102 1.53(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C20 1.53(3) . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.47(3) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C28 1.460(17) . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C102 1.56(3) . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 C34 1.486(16) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.48(3) . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C41 C42 1.54(3) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 C48 1.494(16) . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C54 1.484(17) . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 C105 1.55(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 C60 1.47(3) . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C61 C62 1.54(3) . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 C68 1.488(16) . ?
C66 C67 1.3900 . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 C105 1.55(3) . ?
C71 C72 1.3900 . ?
C71 H71A 0.9500 . ?
C72 C73 1.3900 . ?
C72 C74 1.480(15) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76A 0.9500 . ?
C77 C78 1.3900 . ?
C77 C80 1.51(3) . ?
C78 C79 1.3900 . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C101 C102 1.52(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.54(3) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 C105 1.42(3) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.64(3) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O13 87.5(7) . 2_664 ?
O1 Cu1 O3 90.4(7) . . ?
O13 Cu1 O3 168.8(8) 2_664 . ?
O1 Cu1 O8 167.3(7) . 2_675 ?
O13 Cu1 O8 87.8(6) 2_664 2_675 ?
O3 Cu1 O8 91.9(6) . 2_675 ?
O1 Cu1 O1S 98.9(7) . . ?
O13 Cu1 O1S 96.8(6) 2_664 . ?
O3 Cu1 O1S 94.4(7) . . ?
O8 Cu1 O1S 93.4(6) 2_675 . ?
O1 Cu1 Cu2 85.7(5) . . ?
O13 Cu1 Cu2 85.3(5) 2_664 . ?
O3 Cu1 Cu2 83.5(5) . . ?
O8 Cu1 Cu2 82.1(4) 2_675 . ?
O1S Cu1 Cu2 175.0(5) . . ?
O4 Cu2 O7 89.9(7) . 2_675 ?
O4 Cu2 O14 169.0(8) . 2_664 ?
O7 Cu2 O14 88.2(7) 2_675 2_664 ?
O4 Cu2 O2 92.2(6) . . ?
O7 Cu2 O2 167.4(7) 2_675 . ?
O14 Cu2 O2 87.3(6) 2_664 . ?
O4 Cu2 O2S 94.5(6) . . ?
O7 Cu2 O2S 100.6(7) 2_675 . ?
O14 Cu2 O2S 96.5(7) 2_664 . ?
O2 Cu2 O2S 91.6(6) . . ?
O4 Cu2 Cu1 85.7(5) . . ?
O7 Cu2 Cu1 85.8(5) 2_675 . ?
O14 Cu2 Cu1 83.3(5) 2_664 . ?
O2 Cu2 Cu1 82.0(4) . . ?
O2S Cu2 Cu1 173.6(4) . . ?
O11 Cu3 O10 169.1(8) 1_565 2_576 ?
O11 Cu3 O5 88.4(7) 1_565 . ?
O10 Cu3 O5 91.9(7) 2_576 . ?
O11 Cu3 O16 88.4(7) 1_565 2_575 ?
O10 Cu3 O16 89.1(7) 2_576 2_575 ?
O5 Cu3 O16 168.2(8) . 2_575 ?
O11 Cu3 O3S 95.8(6) 1_565 . ?
O10 Cu3 O3S 95.0(6) 2_576 . ?
O5 Cu3 O3S 96.1(6) . . ?
O16 Cu3 O3S 95.4(7) 2_575 . ?
O11 Cu3 Cu4 85.6(6) 1_565 . ?
O10 Cu3 Cu4 83.6(6) 2_576 . ?
O5 Cu3 Cu4 86.2(5) . . ?
O16 Cu3 Cu4 82.3(5) 2_575 . ?
O3S Cu3 Cu4 177.3(4) . . ?
O9 Cu4 O12 169.2(8) 2_576 1_565 ?
O9 Cu4 O6 88.5(7) 2_576 . ?
O12 Cu4 O6 89.9(7) 1_565 . ?
O9 Cu4 O15 89.0(7) 2_576 2_575 ?
O12 Cu4 O15 90.1(7) 1_565 2_575 ?
O6 Cu4 O15 166.8(8) . 2_575 ?
O9 Cu4 O4S 94.2(6) 2_576 . ?
O12 Cu4 O4S 96.6(6) 1_565 . ?
O6 Cu4 O4S 91.4(6) . . ?
O15 Cu4 O4S 101.7(6) 2_575 . ?
O9 Cu4 Cu3 85.3(6) 2_576 . ?
O12 Cu4 Cu3 83.9(6) 1_565 . ?
O6 Cu4 Cu3 81.9(5) . . ?
O15 Cu4 Cu3 85.0(5) 2_575 . ?
O4S Cu4 Cu3 173.3(4) . . ?
C1 O1 Cu1 122.3(18) . . ?
C1 O2 Cu2 122.4(17) . . ?
C41 O3 Cu1 122.2(18) . . ?
C41 O4 Cu2 121.0(17) . . ?
C60 O5 Cu3 121.8(19) . . ?
C60 O6 Cu4 126.2(19) . . ?
C61 O7 Cu2 120.0(17) . 2_675 ?
C61 O8 Cu1 123.7(17) . 2_675 ?
C80 O9 Cu4 121.2(17) . 2_576 ?
C80 O10 Cu3 123.1(19) . 2_576 ?
C20 O11 Cu3 120.7(18) . 1_545 ?
C20 O12 Cu4 122.0(18) . 1_545 ?
C40 O13 Cu1 123.1(18) . 2_664 ?
C40 O14 Cu2 124.3(17) . 2_664 ?
C21 O15 Cu4 122.7(19) . 2_575 ?
C21 O16 Cu3 126(2) . 2_575 ?
C33 O17 C107 124.0(11) . . ?
C9 O18 C108 119.9(12) . . ?
C109 O19 C49 101.8(11) . . ?
C110 O20 C73 107.1(12) . . ?
O1 C1 O2 127(3) . . ?
O1 C1 C2 121(2) . . ?
O2 C1 C2 112(2) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 116.5(15) . . ?
C7 C2 C1 123.5(15) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.5(14) . . ?
C4 C5 C8 119.1(14) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 121.4(15) . . ?
C13 C8 C5 118.6(15) . . ?
O18 C9 C8 117.1(16) . . ?
O18 C9 C10 122.9(16) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 118.3(16) . . ?
C9 C10 C14 121.6(16) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C102 119.2(17) . . ?
C11 C12 C102 120.7(17) . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C10 118.6(14) . . ?
C19 C14 C10 121.3(14) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 119.7(17) . . ?
C18 C17 C20 120.3(17) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C14 C19 H19A 120.0 . . ?
O11 C20 O12 128(3) . . ?
O11 C20 C17 117(2) . . ?
O12 C20 C17 115(2) . . ?
O16 C21 O15 124(3) . . ?
O16 C21 C22 118(3) . . ?
O15 C21 C22 118(3) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.8(18) . . ?
C27 C22 C21 120.2(18) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C28 121.3(16) . . ?
C24 C25 C28 118.7(16) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C25 114.9(16) . . ?
C33 C28 C25 125.0(16) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C102 119.9(17) . . ?
C29 C30 C102 120.1(17) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C34 119.6(16) . . ?
C33 C32 C34 120.3(16) . . ?
O17 C33 C32 119.7(16) . . ?
O17 C33 C28 119.2(16) . . ?
C32 C33 C28 120.0 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C32 118.3(15) . . ?
C39 C34 C32 121.7(15) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 120.1(17) . . ?
C38 C37 C40 119.9(17) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
O13 C40 O14 124(2) . . ?
O13 C40 C37 120(2) . . ?
O14 C40 C37 116(2) . . ?
O3 C41 O4 127(3) . . ?
O3 C41 C42 116(2) . . ?
O4 C41 C42 117(2) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 118.5(17) . . ?
C47 C42 C41 121.4(17) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C48 118.6(15) . . ?
C44 C45 C48 121.4(15) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C42 C47 H47A 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C45 120.4(16) . . ?
C53 C48 C45 119.4(16) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 O19 121.5(16) . . ?
C50 C49 O19 118.3(16) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C54 122.9(16) . . ?
C51 C50 C54 117.0(16) . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C105 120.1(17) . . ?
C53 C52 C105 119.9(17) . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C48 C53 H53A 120.0 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C50 121.8(16) . . ?
C59 C54 C50 118.2(16) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 C60 119.0(18) . . ?
C58 C57 C60 121.0(18) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C54 C59 H59A 120.0 . . ?
O5 C60 O6 124(3) . . ?
O5 C60 C57 120(3) . . ?
O6 C60 C57 116(2) . . ?
O8 C61 O7 127(3) . . ?
O8 C61 C62 117(2) . . ?
O7 C61 C62 115(2) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C61 121.4(16) . . ?
C67 C62 C61 118.4(16) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C68 120.7(14) . . ?
C66 C65 C68 119.1(14) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C62 C67 H67A 120.0 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C65 119.2(15) . . ?
C73 C68 C65 120.4(15) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C105 120.9(17) . . ?
C69 C70 C105 118.7(17) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C74 118.2(15) . . ?
C73 C72 C74 121.4(15) . . ?
O20 C73 C72 122.1(16) . . ?
O20 C73 C68 117.0(16) . . ?
C72 C73 C68 120.0 . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C72 118.0(14) . . ?
C79 C74 C72 122.0(14) . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C80 121.2(17) . . ?
C78 C77 C80 118.8(17) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78A 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C78 C79 C74 120.0 . . ?
C78 C79 H79A 120.0 . . ?
C74 C79 H79A 120.0 . . ?
O10 C80 O9 127(3) . . ?
O10 C80 C77 118(2) . . ?
O9 C80 C77 116(2) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C102 C12 114.3(19) . . ?
C101 C102 C103 113(2) . . ?
C12 C102 C103 104.0(19) . . ?
C101 C102 C30 103.5(18) . . ?
C12 C102 C30 109(2) . . ?
C103 C102 C30 113.3(18) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C105 C104 H10G 109.5 . . ?
C105 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C105 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C104 C105 C52 112(2) . . ?
C104 C105 C70 115(2) . . ?
C52 C105 C70 111(2) . . ?
C104 C105 C106 107(2) . . ?
C52 C105 C106 106.8(17) . . ?
C70 C105 C106 105.1(18) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
O17 C107 H10M 109.5 . . ?
O17 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
O17 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
O18 C108 H10P 109.5 . . ?
O18 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
O18 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O19 C109 H10S 109.5 . . ?
O19 C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
O19 C109 H10U 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
O20 C110 H11B 109.5 . . ?
O20 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O20 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.92
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.074

#===END
_database_code_depnum_ccdc_archive 'CCDC 950465'
