# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1034674'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 N2 O8 Si Zn2'
_chemical_formula_weight         795.42

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m m c'

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

_cell_length_a                   13.9160(12)
_cell_length_b                   13.9160(12)
_cell_length_c                   21.142(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4094.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    31404
_cell_measurement_theta_min      2.4195
_cell_measurement_theta_max      26.1055

_exptl_crystal_description       cuboid-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29346
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.11
_reflns_number_total             2287
_reflns_number_gt                2022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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. 
;

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
_platon_squeeze_void_content
1 -0.023 -0.011 -0.007 2512 915 ' '
_platon_squeeze_details          
;
;
_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)+(0.0997P)²+11.3582P] 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       ?
_refine_ls_number_reflns         2287
_refine_ls_number_parameters     109
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003

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
Zn1 Zn 0.5000 0.103341(19) 0.0000 0.02406(7) Uani 1 4 d S . .
Si1 Si 0.0000 0.0000 0.2500 0.0275(2) Uani 1 8 d SU . .
N1 N 0.5000 0.24608(14) 0.0000 0.0295(6) Uani 1 4 d SDU . .
C2 C 0.27483(13) 0.0000 0.12193(9) 0.0274(5) Uani 1 2 d SD . .
C5 C 0.11008(14) 0.0000 0.19912(9) 0.0318(5) Uani 1 2 d SDU . .
O1 O 0.39765(9) 0.07929(8) 0.06567(7) 0.0655(4) Uani 1 1 d . . .
C1 C 0.36405(15) 0.0000 0.08132(9) 0.0296(5) Uani 1 2 d S . .
C3 C 0.21576(18) 0.07877(19) 0.12468(14) 0.0380(8) Uani 0.4873(19) 1 d PDU A 1
H3A H 0.2311 0.1349 0.1003 0.046 Uiso 0.4873(19) 1 d PR A 1
C4 C 0.13567(19) 0.07754(19) 0.16307(12) 0.0379(7) Uani 0.4873(19) 1 d PDU A 1
H4A H 0.0951 0.1334 0.1640 0.045 Uiso 0.4873(19) 1 d PR A 1
C4' C 0.16707(18) 0.08283(19) 0.19251(15) 0.0434(8) Uani 0.5127(19) 1 d PDU A 2
H4'A H 0.1489 0.1403 0.2146 0.052 Uiso 0.5127(19) 1 d PR A 2
C3' C 0.2475(2) 0.08386(19) 0.15409(14) 0.0453(8) Uani 0.5127(19) 1 d PDU A 2
H3'A H 0.2851 0.1414 0.1499 0.054 Uiso 0.5127(19) 1 d PR A 2
C8 C 0.5000 0.44759(16) 0.0000 0.0376(8) Uani 1 4 d SD . .
C7 C 0.4142(2) 0.3965(2) 0.0000 0.0352(10) Uani 0.4873(19) 2 d SPDU A 1
H7A H 0.3543 0.4306 0.0000 0.042 Uiso 0.4873(19) 2 d SPR A 1
C6 C 0.4149(2) 0.2966(2) 0.0000 0.0331(10) Uani 0.4873(19) 2 d SPDU A 1
H6A H 0.3551 0.2621 0.0000 0.040 Uiso 0.4873(19) 2 d SPR A 1
C7' C 0.4287(3) 0.3974(2) 0.0318(3) 0.0494(15) Uani 0.2563(9) 1 d PDU . 2
H7'A H 0.3790 0.4316 0.0538 0.059 Uiso 0.2563(9) 1 d PR A 2
C6' C 0.4292(3) 0.2974(2) 0.0310(2) 0.0362(12) Uani 0.2563(9) 1 d PDU . 2
H6'A H 0.3797 0.2629 0.0530 0.043 Uiso 0.2563(9) 1 d PR A 2


_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
Zn1 N1 1.986(2) . ?
Zn1 O1 2.0169(13) 14_655 ?
Zn1 O1 2.0169(13) 10 ?
Zn1 O1 2.0169(13) 5_655 ?
Zn1 O1 2.0169(13) . ?
Zn1 Zn1 2.8762(6) 9_655 ?
Si1 C5 1.8719(19) 2 ?
Si1 C5 1.8719(19) 12_556 ?
Si1 C5 1.8719(19) . ?
Si1 C5 1.8719(19) 11_556 ?
N1 C6 1.377(3) 5_655 ?
N1 C6 1.377(3) . ?
N1 C6' 1.382(4) 14_655 ?
N1 C6' 1.382(4) 5_655 ?
N1 C6' 1.382(4) 10 ?
N1 C6' 1.382(4) . ?
C2 C3 1.371(3) 13 ?
C2 C3 1.371(3) . ?
C2 C3' 1.403(3) . ?
C2 C3' 1.403(3) 13 ?
C2 C1 1.510(3) . ?
C5 C4 1.368(3) 13 ?
C5 C4 1.368(3) . ?
C5 C4' 1.406(3) . ?
C5 C4' 1.406(3) 13 ?
O1 C1 1.2432(15) . ?
C1 O1 1.2432(15) 13 ?
C3 C4 1.379(4) . ?
C4' C3' 1.383(4) . ?
C8 C7' 1.387(4) 10 ?
C8 C7' 1.387(4) . ?
C8 C7' 1.387(4) 14_655 ?
C8 C7' 1.387(4) 5_655 ?
C8 C7 1.390(3) . ?
C8 C7 1.390(3) 5_655 ?
C8 C8 1.459(5) 9_665 ?
C7 C6 1.390(4) . ?
C7' C7' 1.343(11) 10 ?
C7' C6' 1.392(4) . ?
C7' C6' 1.924(6) 10 ?
C7' C7' 1.985(9) 14_655 ?
C6' C6' 1.313(10) 10 ?
C6' C7' 1.924(6) 10 ?
C6' C6' 1.969(9) 14_655 ?

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
N1 Zn1 O1 99.55(3) . 14_655 ?
N1 Zn1 O1 99.55(3) . 10 ?
O1 Zn1 O1 160.90(6) 14_655 10 ?
N1 Zn1 O1 99.55(3) . 5_655 ?
O1 Zn1 O1 87.00(8) 14_655 5_655 ?
O1 Zn1 O1 89.85(8) 10 5_655 ?
N1 Zn1 O1 99.55(3) . . ?
O1 Zn1 O1 89.85(8) 14_655 . ?
O1 Zn1 O1 87.00(8) 10 . ?
O1 Zn1 O1 160.90(6) 5_655 . ?
N1 Zn1 Zn1 180.0 . 9_655 ?
O1 Zn1 Zn1 80.45(3) 14_655 9_655 ?
O1 Zn1 Zn1 80.45(3) 10 9_655 ?
O1 Zn1 Zn1 80.45(3) 5_655 9_655 ?
O1 Zn1 Zn1 80.45(3) . 9_655 ?
C5 Si1 C5 109.29(6) 2 12_556 ?
C5 Si1 C5 109.84(12) 2 . ?
C5 Si1 C5 109.29(6) 12_556 . ?
C5 Si1 C5 109.29(6) 2 11_556 ?
C5 Si1 C5 109.84(12) 12_556 11_556 ?
C5 Si1 C5 109.29(6) . 11_556 ?
C6 N1 C6 118.6(3) 5_655 . ?
C6 N1 C6' 28.8(2) 5_655 14_655 ?
C6 N1 C6' 110.4(2) . 14_655 ?
C6 N1 C6' 28.8(2) 5_655 5_655 ?
C6 N1 C6' 110.4(2) . 5_655 ?
C6' N1 C6' 56.7(4) 14_655 5_655 ?
C6 N1 C6' 110.4(2) 5_655 10 ?
C6 N1 C6' 28.8(2) . 10 ?
C6' N1 C6' 117.8(3) 14_655 10 ?
C6' N1 C6' 90.9(4) 5_655 10 ?
C6 N1 C6' 110.4(2) 5_655 . ?
C6 N1 C6' 28.8(2) . . ?
C6' N1 C6' 90.9(4) 14_655 . ?
C6' N1 C6' 117.8(3) 5_655 . ?
C6' N1 C6' 56.7(4) 10 . ?
C6 N1 Zn1 120.68(14) 5_655 . ?
C6 N1 Zn1 120.68(14) . . ?
C6' N1 Zn1 121.11(17) 14_655 . ?
C6' N1 Zn1 121.11(17) 5_655 . ?
C6' N1 Zn1 121.11(17) 10 . ?
C6' N1 Zn1 121.11(17) . . ?
C3 C2 C3 106.1(3) 13 . ?
C3 C2 C3' 118.8(2) 13 . ?
C3 C2 C3' 32.04(17) . . ?
C3 C2 C3' 32.04(17) 13 13 ?
C3 C2 C3' 118.8(2) . 13 ?
C3' C2 C3' 112.6(3) . 13 ?
C3 C2 C1 121.14(14) 13 . ?
C3 C2 C1 121.14(14) . . ?
C3' C2 C1 119.89(13) . . ?
C3' C2 C1 119.89(13) 13 . ?
C4 C5 C4 104.1(3) 13 . ?
C4 C5 C4' 116.4(2) 13 . ?
C4 C5 C4' 31.94(17) . . ?
C4 C5 C4' 31.94(17) 13 13 ?
C4 C5 C4' 116.4(2) . 13 ?
C4' C5 C4' 110.1(2) . 13 ?
C4 C5 Si1 122.22(14) 13 . ?
C4 C5 Si1 122.22(14) . . ?
C4' C5 Si1 121.24(13) . . ?
C4' C5 Si1 121.24(13) 13 . ?
C1 O1 Zn1 126.59(12) . . ?
O1 C1 O1 125.1(2) 13 . ?
O1 C1 C2 117.43(10) 13 . ?
O1 C1 C2 117.43(10) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 123.2(2) . . ?
C3' C4' C5 121.6(2) . . ?
C4' C3' C2 119.7(2) . . ?
C7' C8 C7' 57.9(4) 10 . ?
C7' C8 C7' 119.5(4) 10 14_655 ?
C7' C8 C7' 91.4(4) . 14_655 ?
C7' C8 C7' 91.4(4) 10 5_655 ?
C7' C8 C7' 119.5(4) . 5_655 ?
C7' C8 C7' 57.9(4) 14_655 5_655 ?
C7' C8 C7 29.2(2) 10 . ?
C7' C8 C7 29.2(2) . . ?
C7' C8 C7 110.9(2) 14_655 . ?
C7' C8 C7 110.9(2) 5_655 . ?
C7' C8 C7 110.9(2) 10 5_655 ?
C7' C8 C7 110.9(2) . 5_655 ?
C7' C8 C7 29.2(2) 14_655 5_655 ?
C7' C8 C7 29.2(2) 5_655 5_655 ?
C7 C8 C7 118.4(3) . 5_655 ?
C7' C8 C8 120.23(18) 10 9_665 ?
C7' C8 C8 120.23(18) . 9_665 ?
C7' C8 C8 120.23(18) 14_655 9_665 ?
C7' C8 C8 120.23(18) 5_655 9_665 ?
C7 C8 C8 120.81(15) . 9_665 ?
C7 C8 C8 120.81(15) 5_655 9_665 ?
C8 C7 C6 120.4(3) . . ?
N1 C6 C7 121.1(3) . . ?
C7' C7' C8 61.0(2) 10 . ?
C7' C7' C6' 89.4(3) 10 . ?
C8 C7' C6' 119.6(4) . . ?
C7' C7' C6' 46.35(18) 10 10 ?
C8 C7' C6' 91.6(3) . 10 ?
C6' C7' C6' 43.0(3) . 10 ?
C7' C7' C7' 90.000(1) 10 14_655 ?
C8 C7' C7' 44.3(2) . 14_655 ?
C6' C7' C7' 89.7(3) . 14_655 ?
C6' C7' C7' 89.77(19) 10 14_655 ?
C6' C6' N1 61.6(2) 10 . ?
C6' C6' C7' 90.6(3) 10 . ?
N1 C6' C7' 121.7(4) . . ?
C6' C6' C7' 46.35(18) 10 10 ?
N1 C6' C7' 92.8(3) . 10 ?
C7' C6' C7' 44.3(4) . 10 ?
C6' C6' C6' 90.000(1) 10 14_655 ?
N1 C6' C6' 44.57(18) . 14_655 ?
C7' C6' C6' 90.3(3) . 14_655 ?
C7' C6' C6' 90.23(19) 10 14_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.11
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aa
_database_code_depnum_ccdc_archive 'CCDC 1056672'
_audit_update_record             
;
2015-03-28 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cu2TCS(4,4?-bipy)
_chemical_name_common            Cu-TCS
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_sum            'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_weight         809.78

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   ' P42/mcm '

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

_cell_length_a                   9.7078(3)
_cell_length_b                   9.7078(3)
_cell_length_c                   21.7592(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2050.62(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1664
_cell_measurement_theta_min      2.8325
_cell_measurement_theta_max      21.809

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11587
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.98
_reflns_number_total             1127
_reflns_number_gt                897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE

_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)+(0.1088P)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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1127
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
C1 C 0.3658(4) 0.3658(4) 0.0810(2) 0.0399(11) Uani 1 2 d S A .
C2 C 0.2775(3) 0.2775(3) 0.1227(2) 0.0375(10) Uani 1 2 d S . .
C3 C 0.3357(11) 0.1702(12) 0.1563(8) 0.043(3) Uani 0.48(2) 1 d P A 1
H3 H 0.4298 0.1536 0.1536 0.052 Uiso 0.48(2) 1 calc PR A 1
C3' C 0.2987(12) 0.1385(11) 0.1278(7) 0.045(3) Uani 0.52(2) 1 d P A 2
H3' H 0.3706 0.0974 0.1063 0.054 Uiso 0.52(2) 1 calc PR A 2
C4 C 0.2552(11) 0.0885(12) 0.1937(8) 0.044(3) Uani 0.48(2) 1 d P A 1
H4 H 0.2957 0.0178 0.2161 0.053 Uiso 0.48(2) 1 calc PR A 1
C4' C 0.2155(13) 0.0593(9) 0.1641(7) 0.046(3) Uani 0.52(2) 1 d P A 2
H4' H 0.2314 -0.0351 0.1654 0.055 Uiso 0.52(2) 1 calc PR A 2
C5 C 0.1111(3) 0.1111(3) 0.1984(2) 0.0383(11) Uani 1 2 d S . .
C6 C 0.128(10) 0.715(8) 0.011(8) 0.06(6) Uani 0.239(11) 1 d P . 1
H6 H 0.1122 0.6218 -0.0151 0.070 Uiso 0.239(11) 1 d PR A 1
C6' C 0.130(9) 0.722(8) -0.032(4) 0.058(13) Uani 0.261(11) 1 d P . 2
H6' H 0.0901 0.6387 -0.0607 0.070 Uiso 0.261(11) 1 d PR A 2
C7 C 0.027(9) 0.807(8) 0.011(5) 0.06(5) Uani 0.239(11) 1 d P . 1
H7 H -0.0506 0.7602 -0.0109 0.070 Uiso 0.239(11) 1 d PR A 1
C7' C 0.030(8) 0.823(6) -0.030(5) 0.062(17) Uani 0.261(11) 1 d P . 2
H7' H -0.0266 0.8139 -0.0639 0.074 Uiso 0.261(11) 1 d PR A 2
C8 C 0.0527(5) 0.9473(5) 0.0000 0.0374(15) Uani 1 4 d S . .
Cu1 Cu 0.40604(5) 0.59397(5) 0.0000 0.0317(3) Uani 1 4 d S . .
N1 N 0.2541(4) 0.7459(4) 0.0000 0.0393(13) Uani 1 4 d S . .
O1 O 0.3188(3) 0.4784(3) 0.06424(14) 0.0642(9) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.2500 0.90(6) Uani 1 8 d S . .
H11B H 0.5305 0.5836 0.2692 1.356 Uiso 0.13 1 d PR . .
H11C H 0.4164 0.4695 0.2692 1.356 Uiso 0.13 1 d PR . .
Si1 Si 0.0000 0.0000 0.2500 0.0334(6) Uani 1 8 d S . .


_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
C1 O1 1.239(3) 16 ?
C1 O1 1.239(3) . ?
C1 C2 1.514(7) . ?
C2 C3' 1.370(10) 16 ?
C2 C3' 1.370(10) . ?
C2 C3 1.393(10) 16 ?
C2 C3 1.393(10) . ?
C3 C4 1.379(13) . ?
C3 H3 0.9300 . ?
C3' C4' 1.367(11) . ?
C3' H3' 0.9300 . ?
C4 C5 1.419(10) . ?
C4 H4 0.9300 . ?
C4' C5 1.354(8) . ?
C4' H4' 0.9300 . ?
C5 C4' 1.354(8) 16 ?
C5 C4 1.419(10) 16 ?
C5 Si1 1.894(5) . ?
C6 C6 0.5(4) 11 ?
C6 N1 1.28(10) . ?
C6 C7 1.32(11) . ?
C6 C7 1.40(12) 11 ?
C6 H6 1.0775 . ?
C6' C7' 1.38(10) . ?
C6' C6' 1.39(17) 11 ?
C6' N1 1.41(8) . ?
C6' C7' 1.93(12) 11 ?
C6' H6 1.0509 . ?
C6' H6' 1.0892 . ?
C7 C7 0.5(2) 11 ?
C7 C6 1.40(12) 11 ?
C7 C8 1.41(8) . ?
C7 H7 0.9925 . ?
C7' C7' 1.3(2) 11 ?
C7' C8 1.39(7) . ?
C7' C6' 1.93(12) 11 ?
C7' C7' 2.02(14) 14_665 ?
C7' H7 1.0757 . ?
C7' H7' 0.9209 . ?
C8 C7' 1.39(7) 8_665 ?
C8 C7' 1.39(7) 11 ?
C8 C7' 1.39(7) 14_665 ?
C8 C7 1.41(8) 11 ?
C8 C7 1.41(8) 14_665 ?
C8 C7 1.41(8) 8_665 ?
C8 C8 1.446(13) 9_575 ?
Cu1 O1 1.982(3) 14_665 ?
Cu1 O1 1.982(3) 8_665 ?
Cu1 O1 1.982(3) 11 ?
Cu1 O1 1.982(3) . ?
Cu1 N1 2.086(6) . ?
Cu1 Cu1 2.5801(13) 9_665 ?
N1 C6 1.28(10) 14_665 ?
N1 C6 1.28(10) 11 ?
N1 C6 1.28(10) 8_665 ?
N1 C6' 1.41(8) 8_665 ?
N1 C6' 1.41(8) 11 ?
N1 C6' 1.41(8) 14_665 ?
O3 H11B 0.9600 . ?
O3 H11C 0.9600 . ?
Si1 C5 1.894(5) 3 ?
Si1 C5 1.894(5) 12_556 ?
Si1 C5 1.894(5) 10_556 ?

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 C1 O1 124.2(5) 16 . ?
O1 C1 C2 117.9(2) 16 . ?
O1 C1 C2 117.9(2) . . ?
C3' C2 C3' 106.8(10) 16 . ?
C3' C2 C3 32.8(4) 16 16 ?
C3' C2 C3 118.0(5) . 16 ?
C3' C2 C3 118.0(5) 16 . ?
C3' C2 C3 32.8(4) . . ?
C3 C2 C3 109.2(10) 16 . ?
C3' C2 C1 121.4(4) 16 . ?
C3' C2 C1 121.4(4) . . ?
C3 C2 C1 120.6(4) 16 . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4' C3' C2 120.8(7) . . ?
C4' C3' H3' 119.6 . . ?
C2 C3' H3' 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4' C3' 123.5(7) . . ?
C5 C4' H4' 118.2 . . ?
C3' C4' H4' 118.2 . . ?
C4' C5 C4' 104.6(10) . 16 ?
C4' C5 C4 33.5(4) . . ?
C4' C5 C4 116.2(5) 16 . ?
C4' C5 C4 116.2(5) . 16 ?
C4' C5 C4 33.5(4) 16 16 ?
C4 C5 C4 107.4(10) . 16 ?
C4' C5 Si1 122.8(4) . . ?
C4' C5 Si1 122.8(4) 16 . ?
C4 C5 Si1 121.0(4) . . ?
C4 C5 Si1 121.0(4) 16 . ?
C6 C6 N1 80(8) 11 . ?
C6 C6 C7 90(9) 11 . ?
N1 C6 C7 124(7) . . ?
C6 C6 C7 71(8) 11 11 ?
N1 C6 C7 118(9) . 11 ?
C7 C6 C7 19(9) . 11 ?
C6 C6 H6 58.6 11 . ?
N1 C6 H6 103.6 . . ?
C7 C6 H6 117.4 . . ?
C7 C6 H6 105.3 11 . ?
C7' C6' C6' 88(5) . 11 ?
C7' C6' N1 118(6) . . ?
C6' C6' N1 60(4) 11 . ?
C7' C6' C7' 43(6) . 11 ?
C6' C6' C7' 46(3) 11 11 ?
N1 C6' C7' 90(5) . 11 ?
C7' C6' H6 122.3 . . ?
C6' C6' H6 69.6 11 . ?
N1 C6' H6 96.8 . . ?
C7' C6' H6 98.3 11 . ?
C7' C6' H6' 107.3 . . ?
C6' C6' H6' 124.9 11 . ?
N1 C6' H6' 134.9 . . ?
C7' C6' H6' 126.9 11 . ?
H6 C6' H6' 57.3 . . ?
C7 C7 C6 90(9) 11 . ?
C7 C7 C6 71(8) 11 11 ?
C6 C7 C6 19(10) . 11 ?
C7 C7 C8 81(4) 11 . ?
C6 C7 C8 121(8) . . ?
C6 C7 C8 116(7) 11 . ?
C7 C7 H7 62.0 11 . ?
C6 C7 H7 104.9 . . ?
C6 C7 H7 95.0 11 . ?
C8 C7 H7 120.0 . . ?
C7' C7' C6' 92(5) 11 . ?
C7' C7' C8 62(4) 11 . ?
C6' C7' C8 121(7) . . ?
C7' C7' C6' 46(3) 11 11 ?
C6' C7' C6' 46(6) . 11 ?
C8 C7' C6' 92(6) . 11 ?
C7' C7' C7' 90.000(3) 11 14_665 ?
C6' C7' C7' 90(4) . 14_665 ?
C8 C7' C7' 43(3) . 14_665 ?
C6' C7' C7' 90(3) 11 14_665 ?
C7' C7' H7 67.1 11 . ?
C6' C7' H7 96.7 . . ?
C8 C7' H7 115.2 . . ?
C6' C7' H7 78.6 11 . ?
C7' C7' H7 156.1 14_665 . ?
C7' C7' H7' 143.0 11 . ?
C6' C7' H7' 108.9 . . ?
C8 C7' H7' 123.8 . . ?
C6' C7' H7' 143.8 11 . ?
C7' C7' H7' 119.3 14_665 . ?
H7 C7' H7' 79.9 . . ?
C7' C8 C7' 120(6) . 8_665 ?
C7' C8 C7' 56(7) . 11 ?
C7' C8 C7' 93(6) 8_665 11 ?
C7' C8 C7' 93(6) . 14_665 ?
C7' C8 C7' 56(7) 8_665 14_665 ?
C7' C8 C7' 120(6) 11 14_665 ?
C7' C8 C7 19(4) . 11 ?
C7' C8 C7 113(2) 8_665 11 ?
C7' C8 C7 37(7) 11 11 ?
C7' C8 C7 103(3) 14_665 11 ?
C7' C8 C7 37(7) . . ?
C7' C8 C7 103(3) 8_665 . ?
C7' C8 C7 19(4) 11 . ?
C7' C8 C7 113(2) 14_665 . ?
C7 C8 C7 19(9) 11 . ?
C7' C8 C7 113(2) . 14_665 ?
C7' C8 C7 19(4) 8_665 14_665 ?
C7' C8 C7 103(3) 11 14_665 ?
C7' C8 C7 37(7) 14_665 14_665 ?
C7 C8 C7 112(7) 11 14_665 ?
C7 C8 C7 109(8) . 14_665 ?
C7' C8 C7 103(3) . 8_665 ?
C7' C8 C7 37(7) 8_665 8_665 ?
C7' C8 C7 113(2) 11 8_665 ?
C7' C8 C7 19(4) 14_665 8_665 ?
C7 C8 C7 109(8) 11 8_665 ?
C7 C8 C7 112(7) . 8_665 ?
C7 C8 C7 19(9) 14_665 8_665 ?
C7' C8 C8 120(3) . 9_575 ?
C7' C8 C8 120(3) 8_665 9_575 ?
C7' C8 C8 120(3) 11 9_575 ?
C7' C8 C8 120(3) 14_665 9_575 ?
C7 C8 C8 124(4) 11 9_575 ?
C7 C8 C8 124(4) . 9_575 ?
C7 C8 C8 124(4) 14_665 9_575 ?
C7 C8 C8 124(4) 8_665 9_575 ?
O1 Cu1 O1 89.7(2) 14_665 8_665 ?
O1 Cu1 O1 168.74(14) 14_665 11 ?
O1 Cu1 O1 89.2(2) 8_665 11 ?
O1 Cu1 O1 89.2(2) 14_665 . ?
O1 Cu1 O1 168.74(14) 8_665 . ?
O1 Cu1 O1 89.7(2) 11 . ?
O1 Cu1 N1 95.63(7) 14_665 . ?
O1 Cu1 N1 95.63(7) 8_665 . ?
O1 Cu1 N1 95.63(7) 11 . ?
O1 Cu1 N1 95.63(7) . . ?
O1 Cu1 Cu1 84.37(7) 14_665 9_665 ?
O1 Cu1 Cu1 84.37(7) 8_665 9_665 ?
O1 Cu1 Cu1 84.37(7) 11 9_665 ?
O1 Cu1 Cu1 84.37(7) . 9_665 ?
N1 Cu1 Cu1 180.0 . 9_665 ?
C6 N1 C6 118(7) 14_665 11 ?
C6 N1 C6 114(9) 14_665 . ?
C6 N1 C6 21(10) 11 . ?
C6 N1 C6 21(10) 14_665 8_665 ?
C6 N1 C6 114(9) 11 8_665 ?
C6 N1 C6 118(7) . 8_665 ?
C6 N1 C6' 19(6) 14_665 8_665 ?
C6 N1 C6' 116(4) 11 8_665 ?
C6 N1 C6' 106(6) . 8_665 ?
C6 N1 C6' 40(10) 8_665 8_665 ?
C6 N1 C6' 116(4) 14_665 . ?
C6 N1 C6' 19(6) 11 . ?
C6 N1 C6' 40(10) . . ?
C6 N1 C6' 106(6) 8_665 . ?
C6' N1 C6' 122(6) 8_665 . ?
C6 N1 C6' 106(6) 14_665 11 ?
C6 N1 C6' 40(10) 11 11 ?
C6 N1 C6' 19(6) . 11 ?
C6 N1 C6' 116(4) 8_665 11 ?
C6' N1 C6' 92(6) 8_665 11 ?
C6' N1 C6' 59(7) . 11 ?
C6 N1 C6' 40(10) 14_665 14_665 ?
C6 N1 C6' 106(6) 11 14_665 ?
C6 N1 C6' 116(4) . 14_665 ?
C6 N1 C6' 19(6) 8_665 14_665 ?
C6' N1 C6' 59(7) 8_665 14_665 ?
C6' N1 C6' 92(6) . 14_665 ?
C6' N1 C6' 122(6) 11 14_665 ?
C6 N1 Cu1 121(4) 14_665 . ?
C6 N1 Cu1 121(4) 11 . ?
C6 N1 Cu1 121(4) . . ?
C6 N1 Cu1 121(4) 8_665 . ?
C6' N1 Cu1 119(3) 8_665 . ?
C6' N1 Cu1 119(3) . . ?
C6' N1 Cu1 119(3) 11 . ?
C6' N1 Cu1 119(3) 14_665 . ?
C1 O1 Cu1 123.3(3) . . ?
H11B O3 H11C 109.5 . . ?
C5 Si1 C5 110.61(16) 3 12_556 ?
C5 Si1 C5 110.61(16) 3 10_556 ?
C5 Si1 C5 107.2(3) 12_556 10_556 ?
C5 Si1 C5 107.2(3) 3 . ?
C5 Si1 C5 110.61(16) 12_556 . ?
C5 Si1 C5 110.61(16) 10_556 . ?

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
O1 C1 C2 C3' -159.1(10) 16 . . 16 ?
O1 C1 C2 C3' 18.6(11) . . . 16 ?
O1 C1 C2 C3' -18.6(11) 16 . . . ?
O1 C1 C2 C3' 159.1(10) . . . . ?
O1 C1 C2 C3 162.5(10) 16 . . 16 ?
O1 C1 C2 C3 -19.9(11) . . . 16 ?
O1 C1 C2 C3 19.9(11) 16 . . . ?
O1 C1 C2 C3 -162.5(10) . . . . ?
C3' C2 C3 C4 0(2) 16 . . . ?
C3' C2 C3 C4 -77.5(12) . . . . ?
C3 C2 C3 C4 34.5(19) 16 . . . ?
C1 C2 C3 C4 -179.1(8) . . . . ?
C3' C2 C3' C4' -32.5(18) 16 . . . ?
C3 C2 C3' C4' 1(2) 16 . . . ?
C3 C2 C3' C4' 83.2(13) . . . . ?
C1 C2 C3' C4' -178.0(8) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
C2 C3' C4' C5 -2.0(16) . . . . ?
C3' C4' C5 C4' 35(2) . . . 16 ?
C3' C4' C5 C4 -80.4(13) . . . . ?
C3' C4' C5 C4 2(2) . . . 16 ?
C3' C4' C5 Si1 -178.3(8) . . . . ?
C3 C4 C5 C4' 76.8(12) . . . . ?
C3 C4 C5 C4' 0(2) . . . 16 ?
C3 C4 C5 C4 -34.6(19) . . . 16 ?
C3 C4 C5 Si1 -179.6(8) . . . . ?
C6 C6 C7 C7 0.00(3) 11 . . 11 ?
N1 C6 C7 C7 77(15) . . . 11 ?
N1 C6 C7 C6 77(15) . . . 11 ?
C7 C6 C7 C6 0.00(6) 11 . . 11 ?
C6 C6 C7 C8 -79(9) 11 . . . ?
N1 C6 C7 C8 -2(22) . . . . ?
C7 C6 C7 C8 -79(9) 11 . . . ?
C6' C6' C7' C7' 0.000(13) 11 . . 11 ?
N1 C6' C7' C7' -55(6) . . . 11 ?
C6' C6' C7' C8 58(7) 11 . . . ?
N1 C6' C7' C8 3(11) . . . . ?
C7' C6' C7' C8 58(7) 11 . . . ?
N1 C6' C7' C6' -55(6) . . . 11 ?
C7' C6' C7' C6' 0.00(2) 11 . . 11 ?
C6' C6' C7' C7' 90.01(13) 11 . . 14_665 ?
N1 C6' C7' C7' 35(6) . . . 14_665 ?
C7' C6' C7' C7' 90.01(15) 11 . . 14_665 ?
C7' C7' C8 C7' 72(3) 11 . . 8_665 ?
C6' C7' C8 C7' -1(6) . . . 8_665 ?
C6' C7' C8 C7' 36(3) 11 . . 8_665 ?
C7' C7' C8 C7' -52(6) 14_665 . . 8_665 ?
C6' C7' C8 C7' -73(8) . . . 11 ?
C6' C7' C8 C7' -36(4) 11 . . 11 ?
C7' C7' C8 C7' -124(5) 14_665 . . 11 ?
C7' C7' C8 C7' 124(5) 11 . . 14_665 ?
C6' C7' C8 C7' 51(10) . . . 14_665 ?
C6' C7' C8 C7' 89(6) 11 . . 14_665 ?
C7' C7' C8 C7 0(22) 11 . . 11 ?
C6' C7' C8 C7 -73(20) . . . 11 ?
C6' C7' C8 C7 -36(19) 11 . . 11 ?
C7' C7' C8 C7 -124(19) 14_665 . . 11 ?
C7' C7' C8 C7 0(12) 11 . . . ?
C6' C7' C8 C7 -73(11) . . . . ?
C6' C7' C8 C7 -36(9) 11 . . . ?
C7' C7' C8 C7 -124(9) 14_665 . . . ?
C7' C7' C8 C7 91(3) 11 . . 14_665 ?
C6' C7' C8 C7 18(8) . . . 14_665 ?
C6' C7' C8 C7 56(5) 11 . . 14_665 ?
C7' C7' C8 C7 -33(7) 14_665 . . 14_665 ?
C7' C7' C8 C7 109(5) 11 . . 8_665 ?
C6' C7' C8 C7 35(11) . . . 8_665 ?
C6' C7' C8 C7 73(7) 11 . . 8_665 ?
C7' C7' C8 C7 -16(4) 14_665 . . 8_665 ?
C7' C7' C8 C8 -108(3) 11 . . 9_575 ?
C6' C7' C8 C8 179(6) . . . 9_575 ?
C6' C7' C8 C8 -144(3) 11 . . 9_575 ?
C7' C7' C8 C8 128(6) 14_665 . . 9_575 ?
C7 C7 C8 C7' 0(10) 11 . . . ?
C6 C7 C8 C7' 84(15) . . . . ?
C6 C7 C8 C7' 63(12) 11 . . . ?
C7 C7 C8 C7' -122(4) 11 . . 8_665 ?
C6 C7 C8 C7' -38(15) . . . 8_665 ?
C6 C7 C8 C7' -59(13) 11 . . 8_665 ?
C7 C7 C8 C7' 180(20) 11 . . 11 ?
C6 C7 C8 C7' -96(25) . . . 11 ?
C6 C7 C8 C7' -117(25) 11 . . 11 ?
C7 C7 C8 C7' -63(3) 11 . . 14_665 ?
C6 C7 C8 C7' 21(12) . . . 14_665 ?
C6 C7 C8 C7' 0(10) 11 . . 14_665 ?
C6 C7 C8 C7 84(12) . . . 11 ?
C6 C7 C8 C7 63(10) 11 . . 11 ?
C7 C7 C8 C7 -103(6) 11 . . 14_665 ?
C6 C7 C8 C7 -19(17) . . . 14_665 ?
C6 C7 C8 C7 -40(14) 11 . . 14_665 ?
C7 C7 C8 C7 -84(3) 11 . . 8_665 ?
C6 C7 C8 C7 1(10) . . . 8_665 ?
C6 C7 C8 C7 -20(9) 11 . . 8_665 ?
C7 C7 C8 C8 96(3) 11 . . 9_575 ?
C6 C7 C8 C8 -179(10) . . . 9_575 ?
C6 C7 C8 C8 160(9) 11 . . 9_575 ?
C6 C6 N1 C6 106(12) 11 . . 14_665 ?
C7 C6 N1 C6 24(26) . . . 14_665 ?
C7 C6 N1 C6 45(23) 11 . . 14_665 ?
C7 C6 N1 C6 -83(16) . . . 11 ?
C7 C6 N1 C6 -62(12) 11 . . 11 ?
C6 C6 N1 C6 84(5) 11 . . 8_665 ?
C7 C6 N1 C6 1(11) . . . 8_665 ?
C7 C6 N1 C6 22(8) 11 . . 8_665 ?
C6 C6 N1 C6' 125(5) 11 . . 8_665 ?
C7 C6 N1 C6' 42(20) . . . 8_665 ?
C7 C6 N1 C6' 63(16) 11 . . 8_665 ?
C6 C6 N1 C6' 4(10) 11 . . . ?
C7 C6 N1 C6' -79(16) . . . . ?
C7 C6 N1 C6' -58(13) 11 . . . ?
C6 C6 N1 C6' 173(19) 11 . . 11 ?
C7 C6 N1 C6' 90(26) . . . 11 ?
C7 C6 N1 C6' 111(25) 11 . . 11 ?
C6 C6 N1 C6' 62(3) 11 . . 14_665 ?
C7 C6 N1 C6' -21(16) . . . 14_665 ?
C7 C6 N1 C6' 0(13) 11 . . 14_665 ?
C6 C6 N1 Cu1 -96(5) 11 . . . ?
C7 C6 N1 Cu1 -179(11) . . . . ?
C7 C6 N1 Cu1 -158(8) 11 . . . ?
C7' C6' N1 C6 -23(7) . . . 14_665 ?
C6' C6' N1 C6 -93(6) 11 . . 14_665 ?
C7' C6' N1 C6 -56(7) 11 . . 14_665 ?
C7' C6' N1 C6 78(20) . . . 11 ?
C6' C6' N1 C6 8(21) 11 . . 11 ?
C7' C6' N1 C6 44(18) 11 . . 11 ?
C7' C6' N1 C6 74(11) . . . . ?
C6' C6' N1 C6 4(11) 11 . . . ?
C7' C6' N1 C6 41(9) 11 . . . ?
C7' C6' N1 C6 -42(13) . . . 8_665 ?
C6' C6' N1 C6 -112(7) 11 . . 8_665 ?
C7' C6' N1 C6 -75(9) 11 . . 8_665 ?
C7' C6' N1 C6' -1(5) . . . 8_665 ?
C6' C6' N1 C6' -72(3) 11 . . 8_665 ?
C7' C6' N1 C6' -35(2) 11 . . 8_665 ?
C7' C6' N1 C6' 70(8) . . . 11 ?
C7' C6' N1 C6' 37(4) 11 . . 11 ?
C7' C6' N1 C6' -56(10) . . . 14_665 ?
C6' C6' N1 C6' -126(5) 11 . . 14_665 ?
C7' C6' N1 C6' -90(5) 11 . . 14_665 ?
C7' C6' N1 Cu1 179(5) . . . . ?
C6' C6' N1 Cu1 108(3) 11 . . . ?
C7' C6' N1 Cu1 145(2) 11 . . . ?
O1 Cu1 N1 C6 33(9) 14_665 . . 14_665 ?
O1 Cu1 N1 C6 -57(9) 8_665 . . 14_665 ?
O1 Cu1 N1 C6 -147(9) 11 . . 14_665 ?
O1 Cu1 N1 C6 123(9) . . . 14_665 ?
Cu1 Cu1 N1 C6 168(9) 9_665 . . 14_665 ?
O1 Cu1 N1 C6 -147(9) 14_665 . . 11 ?
O1 Cu1 N1 C6 123(9) 8_665 . . 11 ?
O1 Cu1 N1 C6 33(9) 11 . . 11 ?
O1 Cu1 N1 C6 -57(9) . . . 11 ?
Cu1 Cu1 N1 C6 -12(9) 9_665 . . 11 ?
O1 Cu1 N1 C6 -123(9) 14_665 . . . ?
O1 Cu1 N1 C6 147(9) 8_665 . . . ?
O1 Cu1 N1 C6 57(9) 11 . . . ?
O1 Cu1 N1 C6 -33(9) . . . . ?
Cu1 Cu1 N1 C6 13(9) 9_665 . . . ?
O1 Cu1 N1 C6 57(9) 14_665 . . 8_665 ?
O1 Cu1 N1 C6 -33(9) 8_665 . . 8_665 ?
O1 Cu1 N1 C6 -123(9) 11 . . 8_665 ?
O1 Cu1 N1 C6 147(9) . . . 8_665 ?
Cu1 Cu1 N1 C6 -167(9) 9_665 . . 8_665 ?
O1 Cu1 N1 C6' 11(4) 14_665 . . 8_665 ?
O1 Cu1 N1 C6' -79(4) 8_665 . . 8_665 ?
O1 Cu1 N1 C6' -169(4) 11 . . 8_665 ?
O1 Cu1 N1 C6' 101(4) . . . 8_665 ?
Cu1 Cu1 N1 C6' 146(4) 9_665 . . 8_665 ?
O1 Cu1 N1 C6' -169(4) 14_665 . . . ?
O1 Cu1 N1 C6' 101(4) 8_665 . . . ?
O1 Cu1 N1 C6' 11(4) 11 . . . ?
O1 Cu1 N1 C6' -79(4) . . . . ?
Cu1 Cu1 N1 C6' -34(4) 9_665 . . . ?
O1 Cu1 N1 C6' -101(4) 14_665 . . 11 ?
O1 Cu1 N1 C6' 169(4) 8_665 . . 11 ?
O1 Cu1 N1 C6' 79(4) 11 . . 11 ?
O1 Cu1 N1 C6' -11(4) . . . 11 ?
Cu1 Cu1 N1 C6' 35(4) 9_665 . . 11 ?
O1 Cu1 N1 C6' 79(4) 14_665 . . 14_665 ?
O1 Cu1 N1 C6' -11(4) 8_665 . . 14_665 ?
O1 Cu1 N1 C6' -101(4) 11 . . 14_665 ?
O1 Cu1 N1 C6' 169(4) . . . 14_665 ?
Cu1 Cu1 N1 C6' -145(4) 9_665 . . 14_665 ?
O1 C1 O1 Cu1 7.3(8) 16 . . . ?
C2 C1 O1 Cu1 -170.2(3) . . . . ?
O1 Cu1 O1 C1 -87.8(4) 14_665 . . . ?
O1 Cu1 O1 C1 -3.4(4) 8_665 . . . ?
O1 Cu1 O1 C1 81.0(4) 11 . . . ?
N1 Cu1 O1 C1 176.6(4) . . . . ?
Cu1 Cu1 O1 C1 -3.4(4) 9_665 . . . ?
C4' C5 Si1 C5 -70.2(10) . . . 3 ?
C4' C5 Si1 C5 70.2(10) 16 . . 3 ?
C4 C5 Si1 C5 -109.9(10) . . . 3 ?
C4 C5 Si1 C5 109.9(10) 16 . . 3 ?
C4' C5 Si1 C5 169.1(11) . . . 12_556 ?
C4' C5 Si1 C5 -50.4(10) 16 . . 12_556 ?
C4 C5 Si1 C5 129.5(10) . . . 12_556 ?
C4 C5 Si1 C5 -10.8(9) 16 . . 12_556 ?
C4' C5 Si1 C5 50.4(10) . . . 10_556 ?
C4' C5 Si1 C5 -169.1(11) 16 . . 10_556 ?
C4 C5 Si1 C5 10.8(9) . . . 10_556 ?
C4 C5 Si1 C5 -129.5(10) 16 . . 10_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
