# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1413736'
_audit_update_record             
;
2015-07-18 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H4 Cu N O6.22'
_chemical_formula_weight         313.25

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           trigonal
_symmetry_space_group_name_H-M   r-3m

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

_cell_length_a                   18.7632(7)
_cell_length_b                   18.76320(10)
_cell_length_c                   38.6558(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11785.8(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2804
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28573
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.33
_reflns_number_total             3569
_reflns_number_gt                2818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0925P)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         3569
_refine_ls_number_parameters     135
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.006

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 0.76026(11) -0.02725(13) 0.30731(5) 0.0414(4) Uani 1 1 d . . .
C2 C 0.81953(12) 0.05255(13) 0.29030(5) 0.0445(5) Uani 1 1 d . . .
C3 C 0.89075(10) 0.10925(10) 0.30699(7) 0.0433(6) Uani 1 2 d S . .
H3 H 0.9006 0.0994 0.3296 0.052 Uiso 1 2 calc SR . .
C4 C 0.80462(13) 0.06776(14) 0.25642(6) 0.0541(6) Uani 1 1 d . . .
H4 H 0.7564 0.0301 0.2453 0.065 Uiso 1 1 calc R . .
C5 C 0.86127(12) 0.13873(12) 0.23932(9) 0.0592(10) Uani 1 2 d S . .
O1 O 0.77761(9) -0.03865(9) 0.33751(4) 0.0493(4) Uani 1 1 d . . .
O2 O 0.69929(9) -0.07712(9) 0.29001(4) 0.0514(4) Uani 1 1 d . . .
O1W O 0.7768(2) -0.11162(12) 0.41015(8) 0.1056(12) Uani 1 2 d S . .
Cu1 Cu 0.712770(17) -0.143615(9) 0.361661(7) 0.03186(13) Uani 1 2 d S . .
C6 C 0.8492(4) 0.1508(4) 0.2033(3) 0.040(2) Uani 0.50 2 d SPGD . .
C7 C 0.9152(4) 0.1836(4) 0.1805(3) 0.077(5) Uani 0.25 1 d PGD . .
C8 C 0.9022(7) 0.1930(8) 0.1458(3) 0.081(5) Uani 0.25 1 d PGDU . .
C9 C 0.8232(9) 0.1745(10) 0.1339(4) 0.099(7) Uani 0.50 2 d SPGD . .
C10 C 0.7572(6) 0.1339(8) 0.1568(3) 0.065(4) Uani 0.25 1 d PGU . .
H10A H 0.7018 0.1041 0.1481 0.078 Uiso 0.25 1 d PR . .
C11 C 0.7702(4) 0.1245(4) 0.1915(3) 0.060(4) Uani 0.25 1 d PG . .
H11A H 0.7251 0.1011 0.2076 0.072 Uiso 0.25 1 d PR . .
O3 O 1.0330(5) 0.2435(8) 0.1495(2) 0.131(5) Uani 0.25 1 d PD . .
N1 N 0.9721(6) 0.2359(10) 0.1255(3) 0.124(5) Uani 0.25 1 d PD . .
N2 N 0.9990(7) 0.2174(9) 0.1816(3) 0.119(5) Uani 0.25 1 d PD . .


_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 O2 1.249(2) . ?
C1 O1 1.259(2) . ?
C1 C2 1.499(3) . ?
C2 C3 1.383(2) . ?
C2 C4 1.398(3) . ?
C3 C2 1.383(2) 22_665 ?
C4 C5 1.387(3) . ?
C5 C4 1.387(3) 22_665 ?
C5 C6 1.446(10) . ?
C5 C9 1.660(10) 10_545 ?
C5 C9 1.660(10) 25_655 ?
O1 Cu1 1.9582(14) . ?
O2 Cu1 1.9649(14) 31_645 ?
O1W Cu1 2.144(2) . ?
Cu1 O1 1.9582(14) 24_545 ?
Cu1 O2 1.9648(14) 18_655 ?
Cu1 O2 1.9649(14) 31_645 ?
Cu1 Cu1 2.6536(5) 31_645 ?
C6 C9 0.271(17) 10_545 ?
C6 C9 0.271(17) 25_655 ?
C6 C7 1.389(11) 22_665 ?
C6 C7 1.3894 . ?
C6 C11 1.3846(15) . ?
C6 C11 1.384(10) 22_665 ?
C6 C10 1.467(14) 10_545 ?
C6 C10 1.467(18) 25_655 ?
C6 C8 1.621(16) 25_655 ?
C6 C8 1.621(19) 10_545 ?
C7 C10 0.395(19) 25_655 ?
C7 C9 1.393(17) 25_655 ?
C7 N2 1.371(12) . ?
C7 C8 1.3900(19) . ?
C7 C9 1.422(13) 10_545 ?
C7 C11 1.461(3) 22_665 ?
C7 C11 1.66(3) 25_655 ?
C7 C8 1.769(17) 10_545 ?
C7 C7 1.854(9) 22_665 ?
C7 C10 1.985(7) 10_545 ?
C7 C10 1.99(2) 22_665 ?
C8 C11 0.39(3) 25_655 ?
C8 C10 1.19(3) 25_655 ?
C8 C9 1.39(2) 22_665 ?
C8 C9 1.4192 . ?
C8 N1 1.388(12) . ?
C8 C10 1.466(18) 22_665 ?
C8 C6 1.62(2) 25_655 ?
C8 C7 1.77(2) 10_545 ?
C8 C8 1.787(13) 22_665 ?
C8 C11 1.919(18) 10_545 ?
C8 C11 2.049(3) 22_665 ?
C9 C9 0.043(19) 22_665 ?
C9 C6 0.271(19) 25_655 ?
C9 C11 1.194(14) 10_545 ?
C9 C11 1.23(3) 25_655 ?
C9 C8 1.39(2) 22_665 ?
C9 C7 1.39(3) 25_655 ?
C9 C10 1.3985 . ?
C9 C7 1.42(3) 10_545 ?
C9 C10 1.430(13) 22_665 ?
C9 C5 1.660(11) 25_655 ?
C10 C7 0.39(2) 25_655 ?
C10 C8 1.19(2) 25_655 ?
C10 C11 1.20(3) 10_545 ?
C10 C11 1.3900(19) . ?
C10 C8 1.47(3) 22_665 ?
C10 C9 1.430(13) 22_665 ?
C10 C6 1.467(17) 25_655 ?
C10 N2 1.553(16) 25_655 ?
C10 C10 1.602(16) 10_545 ?
C10 C7 1.985(9) 10_545 ?
C10 C7 1.986(5) 22_665 ?
C11 C8 0.395(16) 25_655 ?
C11 C9 1.194(8) 10_545 ?
C11 C9 1.229(12) 25_655 ?
C11 C10 1.196(18) 10_545 ?
C11 N1 1.397(14) 25_655 ?
C11 C7 1.461(12) 22_665 ?
C11 C7 1.66(2) 25_655 ?
C11 C8 1.919(3) 10_545 ?
C11 C11 1.975(11) 22_665 ?
C11 C8 2.049(18) 22_665 ?
O3 N2 1.370(12) . ?
O3 N1 1.422(11) . ?
N1 C11 1.397(16) 25_655 ?
N2 C10 1.553(16) 25_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
O2 C1 O1 125.94(19) . . ?
O2 C1 C2 117.23(17) . . ?
O1 C1 C2 116.81(17) . . ?
C3 C2 C4 119.7(2) . . ?
C3 C2 C1 120.85(18) . . ?
C4 C2 C1 119.39(18) . . ?
C2 C3 C2 120.4(3) . 22_665 ?
C5 C4 C2 120.4(2) . . ?
C4 C5 C4 119.3(3) 22_665 . ?
C4 C5 C6 120.26(14) 22_665 . ?
C4 C5 C6 120.27(14) . . ?
C4 C5 C9 121.0(2) 22_665 10_545 ?
C4 C5 C9 119.56(19) . 10_545 ?
C6 C5 C9 6.1(7) . 10_545 ?
C4 C5 C9 119.56(19) 22_665 25_655 ?
C4 C5 C9 121.0(2) . 25_655 ?
C6 C5 C9 6.1(7) . 25_655 ?
C9 C5 C9 1.5(3) 10_545 25_655 ?
C1 O1 Cu1 121.98(13) . . ?
C1 O2 Cu1 124.19(13) . 31_645 ?
O1 Cu1 O1 88.07(10) . 24_545 ?
O1 Cu1 O2 90.28(7) . 18_655 ?
O1 Cu1 O2 167.71(6) 24_545 18_655 ?
O1 Cu1 O2 167.71(6) . 31_645 ?
O1 Cu1 O2 90.28(7) 24_545 31_645 ?
O2 Cu1 O2 88.75(10) 18_655 31_645 ?
O1 Cu1 O1W 98.97(9) . . ?
O1 Cu1 O1W 98.97(9) 24_545 . ?
O2 Cu1 O1W 93.32(9) 18_655 . ?
O2 Cu1 O1W 93.32(9) 31_645 . ?
O1 Cu1 Cu1 84.85(4) . 31_645 ?
O1 Cu1 Cu1 84.85(4) 24_545 31_645 ?
O2 Cu1 Cu1 82.87(4) 18_655 31_645 ?
O2 Cu1 Cu1 82.87(4) 31_645 31_645 ?
O1W Cu1 Cu1 174.64(11) . 31_645 ?
C9 C6 C9 9(2) 10_545 25_655 ?
C9 C6 C7 85(3) 10_545 22_665 ?
C9 C6 C7 91(3) 25_655 22_665 ?
C9 C6 C7 91(3) 10_545 . ?
C9 C6 C7 85(4) 25_655 . ?
C7 C6 C7 83.7(5) 22_665 . ?
C9 C6 C11 41.2(7) 10_545 . ?
C9 C6 C11 50.3(15) 25_655 . ?
C7 C6 C11 63.6(4) 22_665 . ?
C7 C6 C11 120.43(13) . . ?
C9 C6 C11 50.3(17) 10_545 22_665 ?
C9 C6 C11 41.3(9) 25_655 22_665 ?
C7 C6 C11 120.4(4) 22_665 22_665 ?
C7 C6 C11 63.58(15) . 22_665 ?
C11 C6 C11 91.0(7) . 22_665 ?
C9 C6 C5 139(5) 10_545 . ?
C9 C6 C5 139(5) 25_655 . ?
C7 C6 C5 120.5(4) 22_665 . ?
C7 C6 C5 120.5(5) . . ?
C11 C6 C5 119.0(3) . . ?
C11 C6 C5 119.0(6) 22_665 . ?
C9 C6 C10 70(3) 10_545 10_545 ?
C9 C6 C10 77(3) 25_655 10_545 ?
C7 C6 C10 15.6(7) 22_665 10_545 ?
C7 C6 C10 88.0(7) . 10_545 ?
C11 C6 C10 49.5(6) . 10_545 ?
C11 C6 C10 110.1(10) 22_665 10_545 ?
C5 C6 C10 130.2(7) . 10_545 ?
C9 C6 C10 77(3) 10_545 25_655 ?
C9 C6 C10 70(3) 25_655 25_655 ?
C7 C6 C10 88.0(9) 22_665 25_655 ?
C7 C6 C10 15.6(7) . 25_655 ?
C11 C6 C10 110.1(10) . 25_655 ?
C11 C6 C10 49.5(5) 22_665 25_655 ?
C5 C6 C10 130.2(8) . 25_655 ?
C10 C6 C10 88.2(10) 10_545 25_655 ?
C9 C6 C8 29.6(8) 10_545 25_655 ?
C9 C6 C8 38.5(15) 25_655 25_655 ?
C7 C6 C8 71.5(5) 22_665 25_655 ?
C7 C6 C8 114.7(8) . 25_655 ?
C11 C6 C8 12.1(5) . 25_655 ?
C11 C6 C8 78.9(6) 22_665 25_655 ?
C5 C6 C8 124.3(10) . 25_655 ?
C10 C6 C8 56.4(6) 10_545 25_655 ?
C10 C6 C8 102.3(12) 25_655 25_655 ?
C9 C6 C8 38.6(14) 10_545 10_545 ?
C9 C6 C8 29.6(8) 25_655 10_545 ?
C7 C6 C8 114.7(11) 22_665 10_545 ?
C7 C6 C8 71.5(7) . 10_545 ?
C11 C6 C8 78.9(6) . 10_545 ?
C11 C6 C8 12.1(6) 22_665 10_545 ?
C5 C6 C8 124.3(13) . 10_545 ?
C10 C6 C8 102.3(13) 10_545 10_545 ?
C10 C6 C8 56.4(8) 25_655 10_545 ?
C8 C6 C8 66.9(7) 25_655 10_545 ?
C10 C7 C9 83(3) 25_655 25_655 ?
C10 C7 N2 110.4(17) 25_655 . ?
C9 C7 N2 146.1(14) 25_655 . ?
C10 C7 C8 53(4) 25_655 . ?
C9 C7 C8 110.4(7) 25_655 . ?
N2 C7 C8 101.9(8) . . ?
C10 C7 C6 93(2) 25_655 . ?
C9 C7 C6 11.2(7) 25_655 . ?
N2 C7 C6 138.2(8) . . ?
C8 C7 C6 119.70(8) . . ?
C10 C7 C9 83(3) 25_655 10_545 ?
C9 C7 C9 1.3(2) 25_655 10_545 ?
N2 C7 C9 146.9(13) . 10_545 ?
C8 C7 C9 109.9(7) . 10_545 ?
C6 C7 C9 11.0(7) . 10_545 ?
C10 C7 C11 42(4) 25_655 22_665 ?
C9 C7 C11 49.4(5) 25_655 22_665 ?
N2 C7 C11 121.5(7) . 22_665 ?
C8 C7 C11 91.9(4) . 22_665 ?
C6 C7 C11 58.0(4) . 22_665 ?
C9 C7 C11 50.5(7) 10_545 22_665 ?
C10 C7 C11 42(3) 25_655 25_655 ?
C9 C7 C11 105.2(12) 25_655 25_655 ?
N2 C7 C11 104.9(8) . 25_655 ?
C8 C7 C11 11.0(6) . 25_655 ?
C6 C7 C11 115.5(8) . 25_655 ?
C9 C7 C11 104.9(11) 10_545 25_655 ?
C11 C7 C11 81.4(9) 22_665 25_655 ?
C10 C7 C8 35(2) 25_655 10_545 ?
C9 C7 C8 50.5(5) 25_655 10_545 ?
N2 C7 C8 126.5(10) . 10_545 ?
C8 C7 C8 83.7(12) . 10_545 ?
C6 C7 C8 60.3(7) . 10_545 ?
C9 C7 C8 51.4(6) 10_545 10_545 ?
C11 C7 C8 8.8(15) 22_665 10_545 ?
C11 C7 C8 73.4(13) 25_655 10_545 ?
C10 C7 C7 103.8(17) 25_655 22_665 ?
C9 C7 C7 49.5(4) 25_655 22_665 ?
N2 C7 C7 143.6(9) . 22_665 ?
C8 C7 C7 88.62(10) . 22_665 ?
C6 C7 C7 48.2(4) . 22_665 ?
C9 C7 C7 48.2(4) 10_545 22_665 ?
C11 C7 C7 92.4(6) 22_665 22_665 ?
C11 C7 C7 92.1(5) 25_655 22_665 ?
C8 C7 C7 88.9(2) 10_545 22_665 ?
C10 C7 C10 93(2) 25_655 10_545 ?
C9 C7 C10 46.1(6) 25_655 10_545 ?
N2 C7 C10 153.8(9) . 10_545 ?
C8 C7 C10 81.7(6) . 10_545 ?
C6 C7 C10 47.6(6) . 10_545 ?
C9 C7 C10 44.8(6) 10_545 10_545 ?
C11 C7 C10 83.9(7) 22_665 10_545 ?
C11 C7 C10 83.7(8) 25_655 10_545 ?
C8 C7 C10 79.6(6) 10_545 10_545 ?
C7 C7 C10 11.1(5) 22_665 10_545 ?
C10 C7 C10 12(2) 25_655 22_665 ?
C9 C7 C10 77.7(7) 25_655 22_665 ?
N2 C7 C10 120.2(6) . 22_665 ?
C8 C7 C10 47.5 . 22_665 ?
C6 C7 C10 88.8(3) . 22_665 ?
C9 C7 C10 78.0(7) 10_545 22_665 ?
C11 C7 C10 44.4(4) 22_665 22_665 ?
C11 C7 C10 37.0(8) 25_655 22_665 ?
C8 C7 C10 36.5(12) 10_545 22_665 ?
C7 C7 C10 92.7(5) 22_665 22_665 ?
C10 C7 C10 81.6(7) 10_545 22_665 ?
C11 C8 C10 112(4) 25_655 25_655 ?
C11 C8 C9 53(2) 25_655 22_665 ?
C10 C8 C9 113.8(10) 25_655 22_665 ?
C11 C8 C9 54(3) 25_655 . ?
C10 C8 C9 113.5(8) 25_655 . ?
C9 C8 C9 1.4(11) 22_665 . ?
C11 C8 C7 127(4) 25_655 . ?
C10 C8 C7 15.3(7) 25_655 . ?
C9 C8 C7 121.2(2) 22_665 . ?
C9 C8 C7 120.62(8) . . ?
C11 C8 N1 83(3) 25_655 . ?
C10 C8 N1 118.4(13) 25_655 . ?
C9 C8 N1 121.0(6) 22_665 . ?
C9 C8 N1 121.9(9) . . ?
C7 C8 N1 116.3(9) . . ?
C11 C8 C10 41(4) 25_655 22_665 ?
C10 C8 C10 73.2(10) 25_655 22_665 ?
C9 C8 C10 58.5(13) 22_665 22_665 ?
C9 C8 C10 59.4(5) . 22_665 ?
C7 C8 C10 88.1(5) . 22_665 ?
N1 C8 C10 113.5(12) . 22_665 ?
C11 C8 C6 47(3) 25_655 25_655 ?
C10 C8 C6 116.2(15) 25_655 25_655 ?
C9 C8 C6 5.5(7) 22_665 25_655 ?
C9 C8 C6 6.8(5) . 25_655 ?
C7 C8 C6 124.8(8) . 25_655 ?
N1 C8 C6 116.4(10) . 25_655 ?
C10 C8 C6 56.5(14) 22_665 25_655 ?
C11 C8 C7 35(3) 25_655 10_545 ?
C10 C8 C7 81.7(17) 25_655 10_545 ?
C9 C8 C7 50.6(5) 22_665 10_545 ?
C9 C8 C7 51.6(12) . 10_545 ?
C7 C8 C7 96.3(15) . 10_545 ?
N1 C8 C7 112.7(10) . 10_545 ?
C10 C8 C7 9.0(19) 22_665 10_545 ?
C6 C8 C7 48.2(6) 25_655 10_545 ?
C11 C8 C8 104(3) 25_655 22_665 ?
C10 C8 C8 96.1(4) 25_655 22_665 ?
C9 C8 C8 51.2(6) 22_665 22_665 ?
C9 C8 C8 49.9(6) . 22_665 ?
C7 C8 C8 91.4 . 22_665 ?
N1 C8 C8 139.7(16) . 22_665 ?
C10 C8 C8 95.0(10) 22_665 22_665 ?
C6 C8 C8 56.6(3) 25_655 22_665 ?
C7 C8 C8 91.1(4) 10_545 22_665 ?
C11 C8 C11 92(4) 25_655 10_545 ?
C10 C8 C11 100.7(9) 25_655 10_545 ?
C9 C8 C11 39.7(15) 22_665 10_545 ?
C9 C8 C11 38.4(6) . 10_545 ?
C7 C8 C11 98.5(5) . 10_545 ?
N1 C8 C11 139.5(12) . 10_545 ?
C10 C8 C11 86.2(11) 22_665 10_545 ?
C6 C8 C11 45.1(8) 25_655 10_545 ?
C7 C8 C11 81.4(10) 10_545 10_545 ?
C8 C8 C11 11.5(10) 22_665 10_545 ?
C11 C8 C11 83(4) 25_655 22_665 ?
C10 C8 C11 31.0(9) 25_655 22_665 ?
C9 C8 C11 87.6(7) 22_665 22_665 ?
C9 C8 C11 87.7(2) . 22_665 ?
C7 C8 C11 45.5(2) . 22_665 ?
N1 C8 C11 127.7(11) . 22_665 ?
C10 C8 C11 42.7(3) 22_665 22_665 ?
C6 C8 C11 88.5(11) 25_655 22_665 ?
C7 C8 C11 50.8(16) 10_545 22_665 ?
C8 C8 C11 92.6(7) 22_665 22_665 ?
C11 C8 C11 91.3(8) 10_545 22_665 ?
C9 C9 C6 85(10) 22_665 25_655 ?
C9 C9 C11 144(10) 22_665 10_545 ?
C6 C9 C11 130(5) 25_655 10_545 ?
C9 C9 C11 35(10) 22_665 25_655 ?
C6 C9 C11 120(2) 25_655 25_655 ?
C11 C9 C11 109.2(19) 10_545 25_655 ?
C9 C9 C8 129(10) 22_665 22_665 ?
C6 C9 C8 145(4) 25_655 22_665 ?
C11 C9 C8 15.2(13) 10_545 22_665 ?
C11 C9 C8 93.9(10) 25_655 22_665 ?
C9 C9 C7 131(10) 22_665 25_655 ?
C6 C9 C7 84(4) 25_655 25_655 ?
C11 C9 C7 68.3(10) 10_545 25_655 ?
C11 C9 C7 133(2) 25_655 25_655 ?
C8 C9 C7 78.9(13) 22_665 25_655 ?
C9 C9 C8 50(10) 22_665 . ?
C6 C9 C8 135(3) 25_655 . ?
C11 C9 C8 94.1(11) 10_545 . ?
C11 C9 C8 15.0(9) 25_655 . ?
C8 C9 C8 78.9(5) 22_665 . ?
C7 C9 C8 128.9(11) 25_655 . ?
C9 C9 C10 136(10) 22_665 . ?
C6 C9 C10 99(4) 25_655 . ?
C11 C9 C10 54.2(12) 10_545 . ?
C11 C9 C10 125.5(14) 25_655 . ?
C8 C9 C10 63.4(9) 22_665 . ?
C7 C9 C10 16.2(8) 25_655 . ?
C8 C9 C10 117.39(12) . . ?
C9 C9 C7 48(10) 22_665 10_545 ?
C6 C9 C7 78(4) 25_655 10_545 ?
C11 C9 C7 134(2) 10_545 10_545 ?
C11 C9 C7 66.4(10) 25_655 10_545 ?
C8 C9 C7 129(2) 22_665 10_545 ?
C7 C9 C7 82.4(12) 25_655 10_545 ?
C8 C9 C7 77.0(12) . 10_545 ?
C10 C9 C7 89.5(9) . 10_545 ?
C9 C9 C10 43(10) 22_665 22_665 ?
C6 C9 C10 93(6) 25_655 22_665 ?
C11 C9 C10 125.7(10) 10_545 22_665 ?
C11 C9 C10 52.8(6) 25_655 22_665 ?
C8 C9 C10 117.1(4) 22_665 22_665 ?
C7 C9 C10 89.4(10) 25_655 22_665 ?
C8 C9 C10 61.9(7) . 22_665 ?
C10 C9 C10 92.4(4) . 22_665 ?
C7 C9 C10 16(2) 10_545 22_665 ?
C9 C9 C5 89(10) 22_665 25_655 ?
C6 C9 C5 35(5) 25_655 25_655 ?
C11 C9 C5 116.4(15) 10_545 25_655 ?
C11 C9 C5 114.3(12) 25_655 25_655 ?
C8 C9 C5 125.2(14) 22_665 25_655 ?
C7 C9 C5 107.1(12) 25_655 25_655 ?
C8 C9 C5 123.3(7) . 25_655 ?
C10 C9 C5 119.2(7) . 25_655 ?
C7 C9 C5 105.7(8) 10_545 25_655 ?
C10 C9 C5 117.4(17) 22_665 25_655 ?
C7 C10 C8 112(4) 25_655 25_655 ?
C7 C10 C11 126(5) 25_655 10_545 ?
C8 C10 C11 118.0(13) 25_655 10_545 ?
C7 C10 C11 127(4) 25_655 . ?
C8 C10 C11 15.3(7) 25_655 . ?
C11 C10 C11 103.8(9) 10_545 . ?
C7 C10 C9 81(4) 25_655 . ?
C8 C10 C9 123.4(7) 25_655 . ?
C11 C10 C9 54.1(7) 10_545 . ?
C11 C10 C9 121.1 . . ?
C7 C10 C8 136(4) 25_655 22_665 ?
C8 C10 C8 105.7(7) 25_655 22_665 ?
C11 C10 C8 12.5(9) 10_545 22_665 ?
C11 C10 C8 91.7 . 22_665 ?
C9 C10 C8 58.1(4) . 22_665 ?
C7 C10 C9 81(4) 25_655 22_665 ?
C8 C10 C9 122.4(11) 25_655 22_665 ?
C11 C10 C9 55.0(9) 10_545 22_665 ?
C11 C10 C9 120.3(6) . 22_665 ?
C9 C10 C9 1.2(8) . 22_665 ?
C8 C10 C9 58.7(10) 22_665 22_665 ?
C7 C10 C6 71(4) 25_655 25_655 ?
C8 C10 C6 128.8(12) 25_655 25_655 ?
C11 C10 C6 61.7(8) 10_545 25_655 ?
C11 C10 C6 129.1(8) . 25_655 ?
C9 C10 C6 10.5(8) . 25_655 ?
C8 C10 C6 67.1(11) 22_665 25_655 ?
C9 C10 C6 10.6(12) 22_665 25_655 ?
C7 C10 N2 56(3) 25_655 25_655 ?
C8 C10 N2 101.8(13) 25_655 25_655 ?
C11 C10 N2 127.6(15) 10_545 25_655 ?
C11 C10 N2 109.6(7) . 25_655 ?
C9 C10 N2 127.2(7) . 25_655 ?
C8 C10 N2 137.1(10) 22_665 25_655 ?
C9 C10 N2 127.7(11) 22_665 25_655 ?
C6 C10 N2 117.3(9) 25_655 25_655 ?
C7 C10 C10 165(3) 25_655 10_545 ?
C8 C10 C10 61.2(7) 25_655 10_545 ?
C11 C10 C10 57.4(8) 10_545 10_545 ?
C11 C10 C10 46.5(7) . 10_545 ?
C9 C10 C10 92.4(6) . 10_545 ?
C8 C10 C10 45.6(7) 22_665 10_545 ?
C9 C10 C10 92.3(9) 22_665 10_545 ?
C6 C10 C10 102.9(10) 25_655 10_545 ?
N2 C10 C10 136.1(10) 25_655 10_545 ?
C7 C10 C7 65(2) 25_655 10_545 ?
C8 C10 C7 88.5(13) 25_655 10_545 ?
C11 C10 C7 95.1(8) 10_545 10_545 ?
C11 C10 C7 95.6(13) . 10_545 ?
C9 C10 C7 45.7(11) . 10_545 ?
C8 C10 C7 93.5(11) 22_665 10_545 ?
C9 C10 C7 44.6(11) 22_665 10_545 ?
C6 C10 C7 44.4(4) 25_655 10_545 ?
N2 C10 C7 119.7(8) 25_655 10_545 ?
C10 C10 C7 101.1(12) 10_545 10_545 ?
C7 C10 C7 163(3) 25_655 22_665 ?
C8 C10 C7 61.8(8) 25_655 22_665 ?
C11 C10 C7 56.4(9) 10_545 22_665 ?
C11 C10 C7 47.4(4) . 22_665 ?
C9 C10 C7 89.8(3) . 22_665 ?
C8 C10 C7 44.4(4) 22_665 22_665 ?
C9 C10 C7 89.7(14) 22_665 22_665 ?
C6 C10 C7 100.3(11) 25_655 22_665 ?
N2 C10 C7 138.9(7) 25_655 22_665 ?
C10 C10 C7 2.9(5) 10_545 22_665 ?
C7 C10 C7 98.4(11) 10_545 22_665 ?
C8 C11 C9 112.2(16) 25_655 10_545 ?
C8 C11 C9 111.0(18) 25_655 25_655 ?
C9 C11 C9 1.2(2) 10_545 25_655 ?
C8 C11 C10 127(4) 25_655 10_545 ?
C9 C11 C10 71.6(7) 10_545 10_545 ?
C9 C11 C10 72.2(6) 25_655 10_545 ?
C8 C11 N1 81(3) 25_655 25_655 ?
C9 C11 N1 137.9(14) 10_545 25_655 ?
C9 C11 N1 138.2(14) 25_655 25_655 ?
C10 C11 N1 133.9(10) 10_545 25_655 ?
C8 C11 C10 53(3) 25_655 . ?
C9 C11 C10 113.9(9) 10_545 . ?
C9 C11 C10 113.3(10) 25_655 . ?
C10 C11 C10 76.1(9) 10_545 . ?
N1 C11 C10 105.7(7) 25_655 . ?
C8 C11 C6 121(2) 25_655 . ?
C9 C11 C6 8.6(7) 10_545 . ?
C9 C11 C6 9.8(6) 25_655 . ?
C10 C11 C6 68.9(5) 10_545 . ?
N1 C11 C6 133.9(7) 25_655 . ?
C10 C11 C6 119.82(7) . . ?
C8 C11 C7 137(4) 25_655 22_665 ?
C9 C11 C7 62.3(9) 10_545 22_665 ?
C9 C11 C7 63.1(8) 25_655 22_665 ?
C10 C11 C7 12.7(8) 10_545 22_665 ?
N1 C11 C7 134.5(8) 25_655 22_665 ?
C10 C11 C7 88.25(16) . 22_665 ?
C6 C11 C7 58.4(3) . 22_665 ?
C8 C11 C7 42(3) 25_655 25_655 ?
C9 C11 C7 115.5(12) 10_545 25_655 ?
C9 C11 C7 114.6(12) 25_655 25_655 ?
C10 C11 C7 86.6(12) 10_545 25_655 ?
N1 C11 C7 100.8(8) 25_655 25_655 ?
C10 C11 C7 11.0(7) . 25_655 ?
C6 C11 C7 122.5(9) . 25_655 ?
C7 C11 C7 98.5(9) 22_665 25_655 ?
C8 C11 C8 64.7(16) 25_655 10_545 ?
C9 C11 C8 47.5(5) 10_545 10_545 ?
C9 C11 C8 46.3(4) 25_655 10_545 ?
C10 C11 C8 98.5(6) 10_545 10_545 ?
N1 C11 C8 127.5(11) 25_655 10_545 ?
C10 C11 C8 84.2(11) . 10_545 ?
C6 C11 C8 56.0(7) . 10_545 ?
C7 C11 C8 96.4(8) 22_665 10_545 ?
C7 C11 C8 79.2(10) 25_655 10_545 ?
C8 C11 C11 76.2(19) 25_655 22_665 ?
C9 C11 C11 36.0(6) 10_545 22_665 ?
C9 C11 C11 34.8(5) 25_655 22_665 ?
C10 C11 C11 91.6(3) 10_545 22_665 ?
N1 C11 C11 133.7(8) 25_655 22_665 ?
C10 C11 C11 91.4(2) . 22_665 ?
C6 C11 C11 44.5(4) . 22_665 ?
C7 C11 C11 87.6(3) 22_665 22_665 ?
C7 C11 C11 87.9(8) 25_655 22_665 ?
C8 C11 C11 11.5(8) 10_545 22_665 ?
C8 C11 C8 96(3) 25_655 22_665 ?
C9 C11 C8 85.3(12) 10_545 22_665 ?
C9 C11 C8 85.3(11) 25_655 22_665 ?
C10 C11 C8 31.0(9) 10_545 22_665 ?
N1 C11 C8 134.9(7) 25_655 22_665 ?
C10 C11 C8 45.6(6) . 22_665 ?
C6 C11 C8 86.6(3) . 22_665 ?
C7 C11 C8 42.7(7) 22_665 22_665 ?
C7 C11 C8 55.8(10) 25_655 22_665 ?
C8 C11 C8 88.7(10) 10_545 22_665 ?
C11 C11 C8 87.4(4) 22_665 22_665 ?
N2 O3 N1 110.4(8) . . ?
C11 N1 C8 16.3(11) 25_655 . ?
C11 N1 O3 111.3(12) 25_655 . ?
C8 N1 O3 99.7(9) . . ?
O3 N2 C7 110.9(9) . . ?
O3 N2 C10 102.8(9) . 25_655 ?
C7 N2 C10 13.8(6) . 25_655 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.090 -0.067 -0.001 6982 1653 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1413737'
_audit_update_record             
;
2015-07-18 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H8 Cu2 N2 O10 Se'
_chemical_formula_weight         666.36

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   r-3m

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

_cell_length_a                   18.554(5)
_cell_length_b                   18.554(5)
_cell_length_c                   38.822(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11574(5)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.1075
_exptl_absorpt_correction_T_max  21.966
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37278
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3226
_reflns_number_gt                2819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.2000P)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         3226
_refine_ls_number_parameters     145
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.1500
_refine_ls_wR_factor_ref         0.4287
_refine_ls_wR_factor_gt          0.4195
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_restrained_S_all      1.612
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.020

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 -0.14269(3) 0.14269(3) 0.13892(3) 0.0688(6) Uani 1 2 d S . .
C1 C -0.0253(6) 0.2152(6) 0.1935(2) 0.087(2) Uani 1 1 d . . .
O2 O -0.0368(4) 0.1858(4) 0.16354(15) 0.0945(18) Uani 1 1 d . . .
O1 O -0.0792(4) 0.2243(5) 0.21047(14) 0.0984(18) Uani 1 1 d . . .
C2 C 0.0521(6) 0.2347(6) 0.2101(2) 0.091(2) Uani 1 1 d . . .
O1W O -0.1075(4) 0.1075(4) 0.0916(3) 0.139(4) Uani 1 2 d S . .
C3 C 0.1101(4) 0.2202(8) 0.1941(3) 0.084(3) Uani 1 2 d S . .
H3 H 0.0999 0.1999 0.1717 0.101 Uiso 1 2 calc SR . .
C4 C 0.0651(7) 0.2625(9) 0.2439(3) 0.125(4) Uani 1 1 d . . .
H4 H 0.0301 0.2790 0.2538 0.150 Uiso 1 1 calc R . .
C5 C 0.1330(8) 0.2660(17) 0.2641(5) 0.164(10) Uani 1 2 d S . .
C6 C 0.1653(13) 0.331(3) 0.2970(6) 0.17(3) Uani 0.50 2 d SPD . .
C7 C 0.1029(14) 0.285(2) 0.3205(7) 0.092(13) Uani 0.25 1 d PD . .
H7 H 0.0519 0.2379 0.3127 0.110 Uiso 0.25 1 d PR . .
C8 C 0.1137(15) 0.308(2) 0.3548(6) 0.111(19) Uani 0.25 1 d PD . .
H8 H 0.0698 0.2761 0.3710 0.133 Uiso 0.25 1 d PR . .
C9 C 0.1877(12) 0.375(2) 0.3657(9) 0.127(17) Uani 0.50 2 d SPD . .
C10 C 0.2494(16) 0.422(2) 0.3422(11) 0.14(3) Uani 0.25 1 d PD . .
C11 C 0.2378(19) 0.400(2) 0.3076(10) 0.116(19) Uani 0.25 1 d PDU . .
Se1 Se 0.3862(8) 0.5086(9) 0.3108(3) 0.284(6) Uani 0.25 1 d PD . .
N1 N 0.2967(18) 0.434(2) 0.2849(7) 0.33(6) Uani 0.25 1 d PD . .
N2 N 0.3237(17) 0.482(2) 0.3508(5) 0.18(2) Uani 0.25 1 d PD . .


_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 1.939(6) 25_455 ?
Cu1 O1 1.939(6) 10_455 ?
Cu1 O2 1.960(6) . ?
Cu1 O2 1.960(6) 22 ?
Cu1 O1W 2.157(8) . ?
Cu1 Cu1 2.649(2) 25_455 ?
C1 O2 1.258(9) . ?
C1 O1 1.278(9) . ?
C1 C2 1.444(12) . ?
O1 Cu1 1.939(6) 25_455 ?
C2 C4 1.387(13) . ?
C2 C3 1.380(10) . ?
C3 C2 1.380(10) 24 ?
C3 H3 0.9300 . ?
C4 C5 1.456(14) . ?
C4 H4 0.9300 . ?
C5 C4 1.458(14) 24 ?
C5 C9 1.49(4) 31 ?
C5 C6 1.64(4) . ?
C6 C9 0.65(6) 31 ?
C6 C8 1.05(3) 18 ?
C6 C8 1.05(4) 31 ?
C6 C11 1.380(17) . ?
C6 C11 1.382(17) 24 ?
C6 C7 1.380(17) 24 ?
C6 C7 1.381(17) . ?
C6 C10 1.88(5) 31 ?
C6 C10 1.88(5) 18 ?
C7 C10 0.67(6) 31 ?
C7 C9 1.06(4) 31 ?
C7 C8 1.24(6) 18 ?
C7 C8 1.384(16) . ?
C7 C7 1.47(4) 24 ?
C7 C11 1.52(6) 31 ?
C7 C10 1.59(4) 18 ?
C7 N2 1.81(5) 31 ?
C7 C7 1.85(5) 18 ?
C7 C11 1.91(3) 24 ?
C7 C8 1.93(4) 31 ?
C7 H7 0.9600 . ?
C8 C11 0.68(6) 31 ?
C8 C6 1.05(4) 31 ?
C8 C7 1.24(6) 18 ?
C8 C9 1.384(17) . ?
C8 C8 1.49(6) 24 ?
C8 C10 1.56(5) 31 ?
C8 C11 1.60(4) 18 ?
C8 N1 1.76(5) 31 ?
C8 C8 1.86(6) 18 ?
C8 C10 1.90(3) 24 ?
C8 C7 1.93(4) 31 ?
C8 H8 0.9601 . ?
C9 C6 0.65(6) 31 ?
C9 C7 1.06(4) 18 ?
C9 C7 1.06(4) 31 ?
C9 C10 1.380(17) . ?
C9 C10 1.379(17) 24 ?
C9 C8 1.385(16) 24 ?
C9 C5 1.49(4) 31 ?
C9 C11 1.90(5) 31 ?
C9 C11 1.90(5) 18 ?
C10 C7 0.67(6) 31 ?
C10 N2 1.309(19) . ?
C10 C11 1.388(17) . ?
C10 C10 1.42(7) 24 ?
C10 C8 1.56(5) 31 ?
C10 C7 1.59(4) 18 ?
C10 C6 1.88(5) 31 ?
C10 C8 1.90(3) 24 ?
C10 C11 1.98(4) 24 ?
C11 C8 0.68(6) 31 ?
C11 N1 1.298(19) . ?
C11 C11 1.41(7) 24 ?
C11 C7 1.52(6) 31 ?
C11 C8 1.60(4) 18 ?
C11 C9 1.90(5) 31 ?
C11 C7 1.91(3) 24 ?
C11 C10 1.98(4) 24 ?
Se1 N1 1.843(19) . ?
Se1 N2 1.850(18) . ?
Se1 Se1 1.95(2) 22_665 ?
N1 C8 1.76(5) 31 ?
N2 C7 1.81(5) 31 ?

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 O1 87.9(5) 25_455 10_455 ?
O1 Cu1 O2 167.9(2) 25_455 . ?
O1 Cu1 O2 89.9(3) 10_455 . ?
O1 Cu1 O2 89.9(3) 25_455 22 ?
O1 Cu1 O2 167.9(2) 10_455 22 ?
O2 Cu1 O2 89.7(4) . 22 ?
O1 Cu1 O1W 93.7(3) 25_455 . ?
O1 Cu1 O1W 93.7(3) 10_455 . ?
O2 Cu1 O1W 98.3(3) . . ?
O2 Cu1 O1W 98.3(3) 22 . ?
O1 Cu1 Cu1 83.50(16) 25_455 25_455 ?
O1 Cu1 Cu1 83.50(16) 10_455 25_455 ?
O2 Cu1 Cu1 84.44(17) . 25_455 ?
O2 Cu1 Cu1 84.44(17) 22 25_455 ?
O1W Cu1 Cu1 176.1(4) . 25_455 ?
O2 C1 O1 124.1(8) . . ?
O2 C1 C2 116.9(7) . . ?
O1 C1 C2 118.9(7) . . ?
C1 O2 Cu1 123.1(6) . . ?
C1 O1 Cu1 124.8(5) . 25_455 ?
C4 C2 C3 119.3(8) . . ?
C4 C2 C1 118.8(8) . . ?
C3 C2 C1 121.7(7) . . ?
C2 C3 C2 122.6(10) 24 . ?
C2 C3 H3 118.7 24 . ?
C2 C3 H3 118.7 . . ?
C2 C4 C5 120.8(9) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 114.7(15) . 24 ?
C4 C5 C9 122.0(7) . 31 ?
C4 C5 C9 121.8(7) 24 31 ?
C4 C5 C6 116.4(11) . . ?
C4 C5 C6 116.2(11) 24 . ?
C9 C5 C6 23(2) 31 . ?
C9 C6 C8 107(5) 31 18 ?
C9 C6 C8 107(5) 31 31 ?
C8 C6 C8 91(4) 18 31 ?
C9 C6 C11 136(3) 31 . ?
C8 C6 C11 81(3) 18 . ?
C8 C6 C11 28(3) 31 . ?
C9 C6 C11 136(3) 31 24 ?
C8 C6 C11 28(3) 18 24 ?
C8 C6 C11 81(3) 31 24 ?
C11 C6 C11 61(3) . 24 ?
C9 C6 C7 48(3) 31 24 ?
C8 C6 C7 104(3) 18 24 ?
C8 C6 C7 60(4) 31 24 ?
C11 C6 C7 87.9(18) . 24 ?
C11 C6 C7 120.2(13) 24 24 ?
C9 C6 C7 48(3) 31 . ?
C8 C6 C7 60(4) 18 . ?
C8 C6 C7 104(3) 31 . ?
C11 C6 C7 120.1(13) . . ?
C11 C6 C7 87.8(18) 24 . ?
C7 C6 C7 64(2) 24 . ?
C9 C6 C5 65(5) 31 . ?
C8 C6 C5 135(2) 18 . ?
C8 C6 C5 135(2) 31 . ?
C11 C6 C5 137.8(17) . . ?
C11 C6 C5 137.6(17) 24 . ?
C7 C6 C5 100(2) 24 . ?
C7 C6 C5 100(2) . . ?
C9 C6 C10 32(3) 31 31 ?
C8 C6 C10 75(3) 18 31 ?
C8 C6 C10 106(4) 31 31 ?
C11 C6 C10 128.0(15) . 31 ?
C11 C6 C10 103(2) 24 31 ?
C7 C6 C10 55.7(16) 24 31 ?
C7 C6 C10 15.5(18) . 31 ?
C5 C6 C10 89(3) . 31 ?
C9 C6 C10 32(3) 31 18 ?
C8 C6 C10 106(4) 18 18 ?
C8 C6 C10 75(3) 31 18 ?
C11 C6 C10 103(2) . 18 ?
C11 C6 C10 127.9(15) 24 18 ?
C7 C6 C10 15.5(18) 24 18 ?
C7 C6 C10 55.8(16) . 18 ?
C5 C6 C10 89(3) . 18 ?
C10 C6 C10 44(3) 31 18 ?
C10 C7 C9 104(5) 31 31 ?
C10 C7 C8 177(6) 31 18 ?
C9 C7 C8 74(3) 31 18 ?
C10 C7 C8 92(4) 31 . ?
C9 C7 C8 132(3) 31 . ?
C8 C7 C8 90(3) 18 . ?
C10 C7 C6 131(5) 31 . ?
C9 C7 C6 27(3) 31 . ?
C8 C7 C6 46.7(19) 18 . ?
C8 C7 C6 119.9(14) . . ?
C10 C7 C7 88(4) 31 24 ?
C9 C7 C7 46(2) 31 24 ?
C8 C7 C7 90.5(10) 18 24 ?
C8 C7 C7 90.4(9) . 24 ?
C6 C7 C7 57.9(10) . 24 ?
C10 C7 C11 66(4) 31 31 ?
C9 C7 C11 135(3) 31 31 ?
C8 C7 C11 117(3) 18 31 ?
C8 C7 C11 26(2) . 31 ?
C6 C7 C11 138(2) . 31 ?
C7 C7 C11 88.9(16) 24 31 ?
C10 C7 C10 63(5) 31 18 ?
C9 C7 C10 58.7(17) 31 18 ?
C8 C7 C10 115(3) 18 18 ?
C8 C7 C10 91(2) . 18 ?
C6 C7 C10 78(2) . 18 ?
C7 C7 C10 25(2) 24 18 ?
C11 C7 C10 79(3) 31 18 ?
C10 C7 N2 34(3) 31 31 ?
C9 C7 N2 109(3) 31 31 ?
C8 C7 N2 146(2) 18 31 ?
C8 C7 N2 109.2(19) . 31 ?
C6 C7 N2 130.1(19) . 31 ?
C7 C7 N2 116.4(16) 24 31 ?
C11 C7 N2 86(3) 31 31 ?
C10 C7 N2 93(3) 18 31 ?
C10 C7 C7 134(6) 31 18 ?
C9 C7 C7 108(3) 31 18 ?
C8 C7 C7 48.4(18) 18 18 ?
C8 C7 C7 42(2) . 18 ?
C6 C7 C7 84.7(19) . 18 ?
C7 C7 C7 89.998(9) 24 18 ?
C11 C7 C7 68(2) 31 18 ?
C10 C7 C7 107(2) 18 18 ?
N2 C7 C7 143(2) 31 18 ?
C10 C7 C11 177(5) 31 24 ?
C9 C7 C11 73(3) 31 24 ?
C8 C7 C11 1.5(18) 18 24 ?
C8 C7 C11 89.7(12) . 24 ?
C6 C7 C11 46.1(11) . 24 ?
C7 C7 C11 89.1(13) 24 24 ?
C11 C7 C11 116(2) 31 24 ?
C10 C7 C11 114(2) 18 24 ?
N2 C7 C11 147(2) 31 24 ?
C7 C7 C11 47.7(19) 18 24 ?
C10 C7 C8 128(5) 31 31 ?
C9 C7 C8 44.3(19) 31 31 ?
C8 C7 C8 50(2) 18 31 ?
C8 C7 C8 90.6(18) . 31 ?
C6 C7 C8 31.7(14) . 31 ?
C7 C7 C8 40(2) 24 31 ?
C11 C7 C8 106(2) 31 31 ?
C10 C7 C8 64.7(18) 18 31 ?
N2 C7 C8 151(3) 31 31 ?
C7 C7 C8 64.7(18) 18 31 ?
C11 C7 C8 49.1(18) 24 31 ?
C10 C7 H7 47.8 31 . ?
C9 C7 H7 102.7 31 . ?
C8 C7 H7 131.6 18 . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 119.4 . . ?
C7 C7 H7 122.2 24 . ?
C11 C7 H7 99.9 31 . ?
C10 C7 H7 101.3 18 . ?
N2 C7 H7 14.8 31 . ?
C7 C7 H7 146.2 18 . ?
C11 C7 H7 133.1 24 . ?
C8 C7 H7 147.0 31 . ?
C11 C8 C6 105(6) 31 31 ?
C11 C8 C7 176(5) 31 18 ?
C6 C8 C7 74(3) 31 18 ?
C11 C8 C7 88(4) 31 . ?
C6 C8 C7 130(3) 31 . ?
C7 C8 C7 90(3) 18 . ?
C11 C8 C9 131(5) 31 . ?
C6 C8 C9 27(3) 31 . ?
C7 C8 C9 47.2(19) 18 . ?
C7 C8 C9 119.9(14) . . ?
C11 C8 C8 87(4) 31 24 ?
C6 C8 C8 45(2) 31 24 ?
C7 C8 C8 89.5(10) 18 24 ?
C7 C8 C8 89.6(9) . 24 ?
C9 C8 C8 57.5(14) . 24 ?
C11 C8 C10 63(4) 31 31 ?
C6 C8 C10 133(4) 31 31 ?
C7 C8 C10 115(4) 18 31 ?
C7 C8 C10 25(2) . 31 ?
C9 C8 C10 137(2) . 31 ?
C8 C8 C10 89(2) 24 31 ?
C11 C8 C11 62(5) 31 18 ?
C6 C8 C11 58.7(19) 31 18 ?
C7 C8 C11 115(2) 18 18 ?
C7 C8 C11 89.0(19) . 18 ?
C9 C8 C11 79(2) . 18 ?
C8 C8 C11 25(2) 24 18 ?
C10 C8 C11 78(3) 31 18 ?
C11 C8 N1 39(3) 31 31 ?
C6 C8 N1 106(4) 31 31 ?
C7 C8 N1 146(3) 18 31 ?
C7 C8 N1 113(2) . 31 ?
C9 C8 N1 125.6(19) . 31 ?
C8 C8 N1 115(2) 24 31 ?
C10 C8 N1 91(3) 31 31 ?
C11 C8 N1 92(4) 18 31 ?
C11 C8 C8 130(5) 31 18 ?
C6 C8 C8 107(4) 31 18 ?
C7 C8 C8 48(2) 18 18 ?
C7 C8 C8 41.7(16) . 18 ?
C9 C8 C8 86(2) . 18 ?
C8 C8 C8 89.998(15) 24 18 ?
C10 C8 C8 67(2) 31 18 ?
C11 C8 C8 106(2) 18 18 ?
N1 C8 C8 146.9(18) 31 18 ?
C11 C8 C10 175(5) 31 24 ?
C6 C8 C10 73(3) 31 24 ?
C7 C8 C10 1(2) 18 24 ?
C7 C8 C10 90.4(12) . 24 ?
C9 C8 C10 46.3(10) . 24 ?
C8 C8 C10 89.0(16) 24 24 ?
C10 C8 C10 116(2) 31 24 ?
C11 C8 C10 114(2) 18 24 ?
N1 C8 C10 145(3) 31 24 ?
C8 C8 C10 48.8(17) 18 24 ?
C11 C8 C7 127(5) 31 31 ?
C6 C8 C7 43.9(19) 31 31 ?
C7 C8 C7 49.5(19) 18 31 ?
C7 C8 C7 89.4(18) . 31 ?
C9 C8 C7 32.4(16) . 31 ?
C8 C8 C7 40.0(19) 24 31 ?
C10 C8 C7 105(3) 31 31 ?
C11 C8 C7 65.0(18) 18 31 ?
N1 C8 C7 148(3) 31 31 ?
C8 C8 C7 64(2) 18 31 ?
C10 C8 C7 49.0(18) 24 31 ?
C11 C8 H8 50.7 31 . ?
C6 C8 H8 105.1 31 . ?
C7 C8 H8 133.6 18 . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 120.6 . . ?
C8 C8 H8 123.1 24 . ?
C10 C8 H8 99.3 31 . ?
C11 C8 H8 102.2 18 . ?
N1 C8 H8 12.0 31 . ?
C8 C8 H8 144.9 18 . ?
C10 C8 H8 133.4 24 . ?
C7 C8 H8 149.1 31 . ?
C6 C9 C7 105(4) 31 18 ?
C6 C9 C7 105(4) 31 31 ?
C7 C9 C7 88(5) 18 31 ?
C6 C9 C10 133(3) 31 . ?
C7 C9 C10 80(3) 18 . ?
C7 C9 C10 28(3) 31 . ?
C6 C9 C10 133(3) 31 24 ?
C7 C9 C10 28(3) 18 24 ?
C7 C9 C10 80(3) 31 24 ?
C10 C9 C10 62(3) . 24 ?
C6 C9 C8 46(3) 31 24 ?
C7 C9 C8 103(3) 18 24 ?
C7 C9 C8 59(3) 31 24 ?
C10 C9 C8 87.1(17) . 24 ?
C10 C9 C8 120.2(14) 24 24 ?
C6 C9 C8 46(3) 31 . ?
C7 C9 C8 59(3) 18 . ?
C7 C9 C8 103(3) 31 . ?
C10 C9 C8 120.2(14) . . ?
C10 C9 C8 87.2(18) 24 . ?
C8 C9 C8 65(3) 24 . ?
C6 C9 C5 92(6) 31 31 ?
C7 C9 C5 132(2) 18 31 ?
C7 C9 C5 131(2) 31 31 ?
C10 C9 C5 119(2) . 31 ?
C10 C9 C5 119(2) 24 31 ?
C8 C9 C5 120(2) 24 31 ?
C8 C9 C5 121(2) . 31 ?
C6 C9 C11 31(2) 31 31 ?
C7 C9 C11 75(3) 18 31 ?
C7 C9 C11 104(3) 31 31 ?
C10 C9 C11 127(2) . 31 ?
C10 C9 C11 103(2) 24 31 ?
C8 C9 C11 55.6(17) 24 31 ?
C8 C9 C11 16(2) . 31 ?
C5 C9 C11 112(4) 31 31 ?
C6 C9 C11 31(2) 31 18 ?
C7 C9 C11 104(3) 18 18 ?
C7 C9 C11 75(3) 31 18 ?
C10 C9 C11 103(2) . 18 ?
C10 C9 C11 127(2) 24 18 ?
C8 C9 C11 16(2) 24 18 ?
C8 C9 C11 55.6(17) . 18 ?
C5 C9 C11 112(4) 31 18 ?
C11 C9 C11 43(2) 31 18 ?
C7 C10 N2 129(5) 31 . ?
C7 C10 C9 48(4) 31 . ?
N2 C10 C9 124(3) . . ?
C7 C10 C11 88(5) 31 . ?
N2 C10 C11 116(3) . . ?
C9 C10 C11 119.7(14) . . ?
C7 C10 C10 92(4) 31 24 ?
N2 C10 C10 129(2) . 24 ?
C9 C10 C10 58.9(18) . 24 ?
C11 C10 C10 89.7(17) . 24 ?
C7 C10 C8 63(4) 31 31 ?
N2 C10 C8 131(4) . 31 ?
C9 C10 C8 99(2) . 31 ?
C11 C10 C8 26(2) . 31 ?
C10 C10 C8 91(2) 24 31 ?
C7 C10 C7 67(3) 31 18 ?
N2 C10 C7 148(4) . 18 ?
C9 C10 C7 41(2) . 18 ?
C11 C10 C7 89(2) . 18 ?
C10 C10 C7 25(2) 24 18 ?
C8 C10 C7 80(2) 31 18 ?
C7 C10 C6 34(3) 31 31 ?
N2 C10 C6 129(4) . 31 ?
C9 C10 C6 14.5(13) . 31 ?
C11 C10 C6 110.8(18) . 31 ?
C10 C10 C6 67.8(14) 24 31 ?
C8 C10 C6 88(3) 31 31 ?
C7 C10 C6 45.8(13) 18 31 ?
C7 C10 C8 2(4) 31 24 ?
N2 C10 C8 129(3) . 24 ?
C9 C10 C8 46.6(11) . 24 ?
C11 C10 C8 90.0(15) . 24 ?
C10 C10 C8 91.0(16) 24 24 ?
C8 C10 C8 64(2) 31 24 ?
C7 C10 C8 66(2) 18 24 ?
C6 C10 C8 32.1(13) 31 24 ?
C7 C10 C11 90(4) 31 24 ?
N2 C10 C11 139(3) . 24 ?
C9 C10 C11 88.9(18) . 24 ?
C11 C10 C11 45(2) . 24 ?
C10 C10 C11 44.5(12) 24 24 ?
C8 C10 C11 52.0(16) 31 24 ?
C7 C10 C11 49(2) 18 24 ?
C6 C10 C11 88.9(16) 31 24 ?
C8 C10 C11 90.7(13) 24 24 ?
C8 C11 N1 122(5) 31 . ?
C8 C11 C11 93(4) 31 24 ?
N1 C11 C11 126.7(19) . 24 ?
C8 C11 C6 47(3) 31 . ?
N1 C11 C6 116(3) . . ?
C11 C11 C6 59.4(16) 24 . ?
C8 C11 C10 91(4) 31 . ?
N1 C11 C10 123(3) . . ?
C11 C11 C10 90.3(17) 24 . ?
C6 C11 C10 120.0(14) . . ?
C8 C11 C7 65(4) 31 31 ?
N1 C11 C7 137(3) . 31 ?
C11 C11 C7 91.1(16) 24 31 ?
C6 C11 C7 98.6(19) . 31 ?
C10 C11 C7 26(2) . 31 ?
C8 C11 C8 68(4) 31 18 ?
N1 C11 C8 142(4) . 18 ?
C11 C11 C8 25(2) 24 18 ?
C6 C11 C8 40.3(16) . 18 ?
C10 C11 C8 90.8(19) . 18 ?
C7 C11 C8 81(2) 31 18 ?
C8 C11 C9 33(3) 31 31 ?
N1 C11 C9 121(3) . 31 ?
C11 C11 C9 68.3(12) 24 31 ?
C6 C11 C9 13.8(15) . 31 ?
C10 C11 C9 112(2) . 31 ?
C7 C11 C9 88(3) 31 31 ?
C8 C11 C9 45.7(12) 18 31 ?
C8 C11 C7 3(3) 31 24 ?
N1 C11 C7 125(2) . 24 ?
C11 C11 C7 90.9(13) 24 24 ?
C6 C11 C7 46.1(11) . 24 ?
C10 C11 C7 89.9(15) . 24 ?
C7 C11 C7 64(2) 31 24 ?
C8 C11 C7 65.9(18) 18 24 ?
C9 C11 C7 32.2(15) 31 24 ?
C8 C11 C10 93(4) 31 24 ?
N1 C11 C10 144(2) . 24 ?
C11 C11 C10 44.5(12) 24 24 ?
C6 C11 C10 89.2(18) . 24 ?
C10 C11 C10 46(2) . 24 ?
C7 C11 C10 52.0(13) 31 24 ?
C8 C11 C10 50(2) 18 24 ?
C9 C11 C10 89.7(18) 31 24 ?
C7 C11 C10 90.5(13) 24 24 ?
N1 Se1 N2 92.8(13) . . ?
N1 Se1 Se1 145.8(11) . 22_665 ?
N2 Se1 Se1 116.6(10) . 22_665 ?
C11 N1 C8 19(2) . 31 ?
C11 N1 Se1 102(2) . . ?
C8 N1 Se1 109.9(18) 31 . ?
C10 N2 C7 17(2) . 31 ?
C10 N2 Se1 106(2) . . ?
C7 N2 Se1 110.1(16) 31 . ?

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 O2 Cu1 -3.9(14) . . . . ?
C2 C1 O2 Cu1 172.3(6) . . . . ?
O1 Cu1 O2 C1 6.3(18) 25_455 . . . ?
O1 Cu1 O2 C1 86.0(8) 10_455 . . . ?
O2 Cu1 O2 C1 -81.9(8) 22 . . . ?
O1W Cu1 O2 C1 179.7(7) . . . . ?
Cu1 Cu1 O2 C1 2.5(7) 25_455 . . . ?
O2 C1 O1 Cu1 2.8(14) . . . 25_455 ?
C2 C1 O1 Cu1 -173.3(7) . . . 25_455 ?
O2 C1 C2 C4 -176.2(10) . . . . ?
O1 C1 C2 C4 0.2(15) . . . . ?
O2 C1 C2 C3 -1.3(15) . . . . ?
O1 C1 C2 C3 175.0(10) . . . . ?
C4 C2 C3 C2 -2(2) . . . 24 ?
C1 C2 C3 C2 -176.8(8) . . . 24 ?
C3 C2 C4 C5 -8(2) . . . . ?
C1 C2 C4 C5 166.9(15) . . . . ?
C2 C4 C5 C4 17(3) . . . 24 ?
C2 C4 C5 C9 -177(2) . . . 31 ?
C2 C4 C5 C6 157.5(19) . . . . ?
C4 C5 C6 C9 110.1(18) . . . 31 ?
C4 C5 C6 C9 -110.0(18) 24 . . 31 ?
C4 C5 C6 C8 20(7) . . . 18 ?
C4 C5 C6 C8 160(5) 24 . . 18 ?
C9 C5 C6 C8 -90(6) 31 . . 18 ?
C4 C5 C6 C8 -160(5) . . . 31 ?
C4 C5 C6 C8 -20(7) 24 . . 31 ?
C9 C5 C6 C8 90(6) 31 . . 31 ?
C4 C5 C6 C11 -119(3) . . . . ?
C4 C5 C6 C11 21(5) 24 . . . ?
C9 C5 C6 C11 131(4) 31 . . . ?
C4 C5 C6 C11 -21(5) . . . 24 ?
C4 C5 C6 C11 119(3) 24 . . 24 ?
C9 C5 C6 C11 -131(4) 31 . . 24 ?
C4 C5 C6 C7 143(2) . . . 24 ?
C4 C5 C6 C7 -77(2) 24 . . 24 ?
C9 C5 C6 C7 32.6(11) 31 . . 24 ?
C4 C5 C6 C7 77(2) . . . . ?
C4 C5 C6 C7 -143(2) 24 . . . ?
C9 C5 C6 C7 -32.7(11) 31 . . . ?
C4 C5 C6 C10 88(2) . . . 31 ?
C4 C5 C6 C10 -132(2) 24 . . 31 ?
C9 C5 C6 C10 -22.2(13) 31 . . 31 ?
C4 C5 C6 C10 132(2) . . . 18 ?
C4 C5 C6 C10 -88(2) 24 . . 18 ?
C9 C5 C6 C10 22.1(13) 31 . . 18 ?
C9 C6 C7 C10 2(4) 31 . . 31 ?
C8 C6 C7 C10 179(100) 18 . . 31 ?
C8 C6 C7 C10 -99(7) 31 . . 31 ?
C11 C6 C7 C10 -124(5) . . . 31 ?
C11 C6 C7 C10 -179(6) 24 . . 31 ?
C7 C6 C7 C10 -54(6) 24 . . 31 ?
C5 C6 C7 C10 43(6) . . . 31 ?
C10 C6 C7 C10 -39(5) 18 . . 31 ?
C8 C6 C7 C9 177(6) 18 . . 31 ?
C8 C6 C7 C9 -100(5) 31 . . 31 ?
C11 C6 C7 C9 -126(5) . . . 31 ?
C11 C6 C7 C9 179(4) 24 . . 31 ?
C7 C6 C7 C9 -55(4) 24 . . 31 ?
C5 C6 C7 C9 41(5) . . . 31 ?
C10 C6 C7 C9 -2(4) 31 . . 31 ?
C10 C6 C7 C9 -40(3) 18 . . 31 ?
C9 C6 C7 C8 -177(6) 31 . . 18 ?
C8 C6 C7 C8 82(4) 31 . . 18 ?
C11 C6 C7 C8 57(3) . . . 18 ?
C11 C6 C7 C8 2(3) 24 . . 18 ?
C7 C6 C7 C8 127(2) 24 . . 18 ?
C5 C6 C7 C8 -136(3) . . . 18 ?
C10 C6 C7 C8 -179(100) 31 . . 18 ?
C10 C6 C7 C8 142(4) 18 . . 18 ?
C9 C6 C7 C8 125(5) 31 . . . ?
C8 C6 C7 C8 -58(2) 18 . . . ?
C8 C6 C7 C8 24(3) 31 . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C11 C6 C7 C8 -55.8(18) 24 . . . ?
C7 C6 C7 C8 69.5(14) 24 . . . ?
C5 C6 C7 C8 166.1(18) . . . . ?
C10 C6 C7 C8 123(6) 31 . . . ?
C10 C6 C7 C8 85(2) 18 . . . ?
C9 C6 C7 C7 55(4) 31 . . 24 ?
C8 C6 C7 C7 -127(2) 18 . . 24 ?
C8 C6 C7 C7 -45(3) 31 . . 24 ?
C11 C6 C7 C7 -71(2) . . . 24 ?
C11 C6 C7 C7 -125.3(13) 24 . . 24 ?
C5 C6 C7 C7 96.6(15) . . . 24 ?
C10 C6 C7 C7 54(6) 31 . . 24 ?
C10 C6 C7 C7 15.1(19) 18 . . 24 ?
C9 C6 C7 C11 99(5) 31 . . 31 ?
C8 C6 C7 C11 -83(5) 18 . . 31 ?
C8 C6 C7 C11 -1(2) 31 . . 31 ?
C11 C6 C7 C11 -27(5) . . . 31 ?
C11 C6 C7 C11 -81(3) 24 . . 31 ?
C7 C6 C7 C11 44(4) 24 . . 31 ?
C5 C6 C7 C11 141(4) . . . 31 ?
C10 C6 C7 C11 98(7) 31 . . 31 ?
C10 C6 C7 C11 59(3) 18 . . 31 ?
C9 C6 C7 C10 40(3) 31 . . 18 ?
C8 C6 C7 C10 -142(4) 18 . . 18 ?
C8 C6 C7 C10 -60(2) 31 . . 18 ?
C11 C6 C7 C10 -86(3) . . . 18 ?
C11 C6 C7 C10 -140(2) 24 . . 18 ?
C7 C6 C7 C10 -15(2) 24 . . 18 ?
C5 C6 C7 C10 81(3) . . . 18 ?
C10 C6 C7 C10 39(5) 31 . . 18 ?
C9 C6 C7 N2 -44(5) 31 . . 31 ?
C8 C6 C7 N2 134(3) 18 . . 31 ?
C8 C6 C7 N2 -144(5) 31 . . 31 ?
C11 C6 C7 N2 -170(3) . . . 31 ?
C11 C6 C7 N2 136(3) 24 . . 31 ?
C7 C6 C7 N2 -99(3) 24 . . 31 ?
C5 C6 C7 N2 -2(3) . . . 31 ?
C10 C6 C7 N2 -45(5) 31 . . 31 ?
C10 C6 C7 N2 -84(4) 18 . . 31 ?
C9 C6 C7 C7 149(5) 31 . . 18 ?
C8 C6 C7 C7 -34(2) 18 . . 18 ?
C8 C6 C7 C7 48(2) 31 . . 18 ?
C11 C6 C7 C7 23(2) . . . 18 ?
C11 C6 C7 C7 -31.9(16) 24 . . 18 ?
C7 C6 C7 C7 93.3(11) 24 . . 18 ?
C5 C6 C7 C7 -170.1(18) . . . 18 ?
C10 C6 C7 C7 147(6) 31 . . 18 ?
C10 C6 C7 C7 108(2) 18 . . 18 ?
C9 C6 C7 C11 -179(4) 31 . . 24 ?
C8 C6 C7 C11 -2(3) 18 . . 24 ?
C8 C6 C7 C11 80(3) 31 . . 24 ?
C11 C6 C7 C11 55(3) . . . 24 ?
C7 C6 C7 C11 125.3(13) 24 . . 24 ?
C5 C6 C7 C11 -138.1(16) . . . 24 ?
C10 C6 C7 C11 179(6) 31 . . 24 ?
C10 C6 C7 C11 140(2) 18 . . 24 ?
C9 C6 C7 C8 100(5) 31 . . 31 ?
C8 C6 C7 C8 -82(4) 18 . . 31 ?
C11 C6 C7 C8 -26(4) . . . 31 ?
C11 C6 C7 C8 -80(3) 24 . . 31 ?
C7 C6 C7 C8 45(3) 24 . . 31 ?
C5 C6 C7 C8 142(3) . . . 31 ?
C10 C6 C7 C8 99(7) 31 . . 31 ?
C10 C6 C7 C8 60(2) 18 . . 31 ?
C10 C7 C8 C11 2(4) 31 . . 31 ?
C9 C7 C8 C11 -109(5) 31 . . 31 ?
C8 C7 C8 C11 -177(4) 18 . . 31 ?
C6 C7 C8 C11 -139(5) . . . 31 ?
C7 C7 C8 C11 -87(4) 24 . . 31 ?
C10 C7 C8 C11 -62(5) 18 . . 31 ?
N2 C7 C8 C11 32(4) 31 . . 31 ?
C7 C7 C8 C11 -176(5) 18 . . 31 ?
C11 C7 C8 C11 -176(5) 24 . . 31 ?
C8 C7 C8 C11 -127(5) 31 . . 31 ?
C10 C7 C8 C6 109(7) 31 . . 31 ?
C9 C7 C8 C6 -1(3) 31 . . 31 ?
C8 C7 C8 C6 -69(5) 18 . . 31 ?
C6 C7 C8 C6 -31(4) . . . 31 ?
C7 C7 C8 C6 21(4) 24 . . 31 ?
C11 C7 C8 C6 108(7) 31 . . 31 ?
C10 C7 C8 C6 46(3) 18 . . 31 ?
N2 C7 C8 C6 139(5) 31 . . 31 ?
C7 C7 C8 C6 -68(4) 18 . . 31 ?
C11 C7 C8 C6 -68(4) 24 . . 31 ?
C8 C7 C8 C6 -19(3) 31 . . 31 ?
C10 C7 C8 C7 178(4) 31 . . 18 ?
C9 C7 C8 C7 67(4) 31 . . 18 ?
C8 C7 C8 C7 -1(2) 18 . . 18 ?
C6 C7 C8 C7 37.0(18) . . . 18 ?
C7 C7 C8 C7 89.5(10) 24 . . 18 ?
C11 C7 C8 C7 176(5) 31 . . 18 ?
C10 C7 C8 C7 114(2) 18 . . 18 ?
N2 C7 C8 C7 -152(2) 31 . . 18 ?
C11 C7 C8 C7 0.4(15) 24 . . 18 ?
C8 C7 C8 C7 49.5(19) 31 . . 18 ?
C10 C7 C8 C9 140(5) 31 . . . ?
C9 C7 C8 C9 29(5) 31 . . . ?
C8 C7 C8 C9 -39(3) 18 . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C7 C8 C9 51(2) 24 . . . ?
C11 C7 C8 C9 138(6) 31 . . . ?
C10 C7 C8 C9 76(3) 18 . . . ?
N2 C7 C8 C9 170(3) 31 . . . ?
C7 C7 C8 C9 -38.1(17) 18 . . . ?
C11 C7 C8 C9 -37.7(18) 24 . . . ?
C8 C7 C8 C9 11.4(17) 31 . . . ?
C10 C7 C8 C8 88(4) 31 . . 24 ?
C9 C7 C8 C8 -22(4) 31 . . 24 ?
C8 C7 C8 C8 -90.5(10) 18 . . 24 ?
C6 C7 C8 C8 -52.5(12) . . . 24 ?
C7 C7 C8 C8 0.000(9) 24 . . 24 ?
C11 C7 C8 C8 87(4) 31 . . 24 ?
C10 C7 C8 C8 25(2) 18 . . 24 ?
N2 C7 C8 C8 118.3(18) 31 . . 24 ?
C7 C7 C8 C8 -89.5(10) 18 . . 24 ?
C11 C7 C8 C8 -89.1(13) 24 . . 24 ?
C8 C7 C8 C8 -40.0(19) 31 . . 24 ?
C9 C7 C8 C10 -111(5) 31 . . 31 ?
C8 C7 C8 C10 -179(4) 18 . . 31 ?
C6 C7 C8 C10 -141(4) . . . 31 ?
C7 C7 C8 C10 -88(4) 24 . . 31 ?
C11 C7 C8 C10 -2(4) 31 . . 31 ?
C10 C7 C8 C10 -63(5) 18 . . 31 ?
N2 C7 C8 C10 30(3) 31 . . 31 ?
C7 C7 C8 C10 -178(4) 18 . . 31 ?
C11 C7 C8 C10 -177(5) 24 . . 31 ?
C8 C7 C8 C10 -128(5) 31 . . 31 ?
C10 C7 C8 C11 63(5) 31 . . 18 ?
C9 C7 C8 C11 -48(3) 31 . . 18 ?
C8 C7 C8 C11 -116(2) 18 . . 18 ?
C6 C7 C8 C11 -78(2) . . . 18 ?
C7 C7 C8 C11 -25(2) 24 . . 18 ?
C11 C7 C8 C11 62(5) 31 . . 18 ?
C10 C7 C8 C11 -0.3(16) 18 . . 18 ?
N2 C7 C8 C11 93(3) 31 . . 18 ?
C7 C7 C8 C11 -115(2) 18 . . 18 ?
C11 C7 C8 C11 -114.1(19) 24 . . 18 ?
C8 C7 C8 C11 -65.0(18) 31 . . 18 ?
C10 C7 C8 N1 -29(4) 31 . . 31 ?
C9 C7 C8 N1 -139(5) 31 . . 31 ?
C8 C7 C8 N1 153(2) 18 . . 31 ?
C6 C7 C8 N1 -169(3) . . . 31 ?
C7 C7 C8 N1 -117(2) 24 . . 31 ?
C11 C7 C8 N1 -30(3) 31 . . 31 ?
C10 C7 C8 N1 -92(3) 18 . . 31 ?
N2 C7 C8 N1 1(3) 31 . . 31 ?
C7 C7 C8 N1 154(3) 18 . . 31 ?
C11 C7 C8 N1 154(3) 24 . . 31 ?
C8 C7 C8 N1 -157(4) 31 . . 31 ?
C10 C7 C8 C8 179(4) 31 . . 18 ?
C9 C7 C8 C8 68(4) 31 . . 18 ?
C6 C7 C8 C8 38.0(14) . . . 18 ?
C7 C7 C8 C8 90.5(10) 24 . . 18 ?
C11 C7 C8 C8 177(4) 31 . . 18 ?
C10 C7 C8 C8 115(3) 18 . . 18 ?
N2 C7 C8 C8 -151(2) 31 . . 18 ?
C7 C7 C8 C8 1(2) 18 . . 18 ?
C11 C7 C8 C8 1.4(17) 24 . . 18 ?
C8 C7 C8 C8 50(2) 31 . . 18 ?
C10 C7 C8 C10 177(5) 31 . . 24 ?
C9 C7 C8 C10 67(5) 31 . . 24 ?
C8 C7 C8 C10 -1(2) 18 . . 24 ?
C6 C7 C8 C10 36.5(19) . . . 24 ?
C7 C7 C8 C10 89.0(16) 24 . . 24 ?
C11 C7 C8 C10 176(5) 31 . . 24 ?
C10 C7 C8 C10 114(2) 18 . . 24 ?
N2 C7 C8 C10 -153(3) 31 . . 24 ?
C7 C7 C8 C10 -0.5(13) 18 . . 24 ?
C11 C7 C8 C10 -0.1(15) 24 . . 24 ?
C8 C7 C8 C10 49.0(18) 31 . . 24 ?
C10 C7 C8 C7 128(5) 31 . . 31 ?
C9 C7 C8 C7 18(3) 31 . . 31 ?
C8 C7 C8 C7 -50(2) 18 . . 31 ?
C6 C7 C8 C7 -12.5(16) . . . 31 ?
C7 C7 C8 C7 40.0(19) 24 . . 31 ?
C11 C7 C8 C7 127(5) 31 . . 31 ?
C10 C7 C8 C7 64.7(18) 18 . . 31 ?
N2 C7 C8 C7 158(3) 31 . . 31 ?
C7 C7 C8 C7 -49.5(19) 18 . . 31 ?
C11 C7 C8 C7 -49.1(18) 24 . . 31 ?
C8 C7 C8 C7 0.000(3) 31 . . 31 ?
C11 C8 C9 C6 -3(4) 31 . . 31 ?
C7 C8 C9 C6 -177(7) 18 . . 31 ?
C7 C8 C9 C6 -120(5) . . . 31 ?
C8 C8 C9 C6 -52(4) 24 . . 31 ?
C10 C8 C9 C6 -96(6) 31 . . 31 ?
C11 C8 C9 C6 -38(3) 18 . . 31 ?
N1 C8 C9 C6 47(5) 31 . . 31 ?
C8 C8 C9 C6 -145(5) 18 . . 31 ?
C10 C8 C9 C6 -178(5) 24 . . 31 ?
C7 C8 C9 C6 -99(4) 31 . . 31 ?
C11 C8 C9 C7 175(7) 31 . . 18 ?
C6 C8 C9 C7 177(7) 31 . . 18 ?
C7 C8 C9 C7 57(3) . . . 18 ?
C8 C8 C9 C7 125(3) 24 . . 18 ?
C10 C8 C9 C7 81(6) 31 . . 18 ?
C11 C8 C9 C7 139(4) 18 . . 18 ?
N1 C8 C9 C7 -136(4) 31 . . 18 ?
C8 C8 C9 C7 32(2) 18 . . 18 ?
C10 C8 C9 C7 0(2) 24 . . 18 ?
C7 C8 C9 C7 79(5) 31 . . 18 ?
C11 C8 C9 C7 96(5) 31 . . 31 ?
C6 C8 C9 C7 99(4) 31 . . 31 ?
C7 C8 C9 C7 -79(5) 18 . . 31 ?
C7 C8 C9 C7 -22(3) . . . 31 ?
C8 C8 C9 C7 46(3) 24 . . 31 ?
C10 C8 C9 C7 2(4) 31 . . 31 ?
C11 C8 C9 C7 61(2) 18 . . 31 ?
N1 C8 C9 C7 145(5) 31 . . 31 ?
C8 C8 C9 C7 -47(3) 18 . . 31 ?
C10 C8 C9 C7 -79(3) 24 . . 31 ?
C11 C8 C9 C10 120(5) 31 . . . ?
C6 C8 C9 C10 123(5) 31 . . . ?
C7 C8 C9 C10 -55(4) 18 . . . ?
C7 C8 C9 C10 2(4) . . . . ?
C8 C8 C9 C10 70(2) 24 . . . ?
C10 C8 C9 C10 26(7) 31 . . . ?
C11 C8 C9 C10 85(3) 18 . . . ?
N1 C8 C9 C10 169(4) 31 . . . ?
C8 C8 C9 C10 -22(3) 18 . . . ?
C10 C8 C9 C10 -55(4) 24 . . . ?
C7 C8 C9 C10 24(4) 31 . . . ?
C11 C8 C9 C10 175(6) 31 . . 24 ?
C6 C8 C9 C10 178(5) 31 . . 24 ?
C7 C8 C9 C10 0(2) 18 . . 24 ?
C7 C8 C9 C10 57.5(17) . . . 24 ?
C8 C8 C9 C10 125.4(16) 24 . . 24 ?
C10 C8 C9 C10 82(4) 31 . . 24 ?
C11 C8 C9 C10 140(2) 18 . . 24 ?
N1 C8 C9 C10 -136(4) 31 . . 24 ?
C8 C8 C9 C10 32.7(13) 18 . . 24 ?
C7 C8 C9 C10 79(3) 31 . . 24 ?
C11 C8 C9 C8 49(5) 31 . . 24 ?
C6 C8 C9 C8 52(4) 31 . . 24 ?
C7 C8 C9 C8 -125(3) 18 . . 24 ?
C7 C8 C9 C8 -68(2) . . . 24 ?
C10 C8 C9 C8 -44(5) 31 . . 24 ?
C11 C8 C9 C8 14(2) 18 . . 24 ?
N1 C8 C9 C8 99(3) 31 . . 24 ?
C8 C8 C9 C8 -92.8(12) 18 . . 24 ?
C10 C8 C9 C8 -125.4(16) 24 . . 24 ?
C7 C8 C9 C8 -46(3) 31 . . 24 ?
C11 C8 C9 C5 -62(7) 31 . . 31 ?
C6 C8 C9 C5 -60(6) 31 . . 31 ?
C7 C8 C9 C5 123(3) 18 . . 31 ?
C7 C8 C9 C5 -180(2) . . . 31 ?
C8 C8 C9 C5 -112(3) 24 . . 31 ?
C10 C8 C9 C5 -156(5) 31 . . 31 ?
C11 C8 C9 C5 -98(4) 18 . . 31 ?
N1 C8 C9 C5 -13(4) 31 . . 31 ?
C8 C8 C9 C5 155(2) 18 . . 31 ?
C10 C8 C9 C5 123(2) 24 . . 31 ?
C7 C8 C9 C5 -158(4) 31 . . 31 ?
C6 C8 C9 C11 3(4) 31 . . 31 ?
C7 C8 C9 C11 -175(7) 18 . . 31 ?
C7 C8 C9 C11 -117(7) . . . 31 ?
C8 C8 C9 C11 -49(5) 24 . . 31 ?
C10 C8 C9 C11 -93(8) 31 . . 31 ?
C11 C8 C9 C11 -35(5) 18 . . 31 ?
N1 C8 C9 C11 49(5) 31 . . 31 ?
C8 C8 C9 C11 -142(6) 18 . . 31 ?
C10 C8 C9 C11 -175(6) 24 . . 31 ?
C7 C8 C9 C11 -96(5) 31 . . 31 ?
C11 C8 C9 C11 35(5) 31 . . 18 ?
C6 C8 C9 C11 38(3) 31 . . 18 ?
C7 C8 C9 C11 -139(4) 18 . . 18 ?
C7 C8 C9 C11 -82(3) . . . 18 ?
C8 C8 C9 C11 -14(2) 24 . . 18 ?
C10 C8 C9 C11 -58(4) 31 . . 18 ?
N1 C8 C9 C11 85(4) 31 . . 18 ?
C8 C8 C9 C11 -107(2) 18 . . 18 ?
C10 C8 C9 C11 -140(2) 24 . . 18 ?
C7 C8 C9 C11 -61(2) 31 . . 18 ?
C6 C9 C10 C7 -2(4) 31 . . 31 ?
C7 C9 C10 C7 -103(7) 18 . . 31 ?
C10 C9 C10 C7 -126(5) 24 . . 31 ?
C8 C9 C10 C7 1(4) 24 . . 31 ?
C8 C9 C10 C7 -58(6) . . . 31 ?
C5 C9 C10 C7 124(5) 31 . . 31 ?
C11 C9 C10 C7 -41(5) 31 . . 31 ?
C11 C9 C10 C7 -1(4) 18 . . 31 ?
C6 C9 C10 N2 -117(5) 31 . . . ?
C7 C9 C10 N2 141(5) 18 . . . ?
C7 C9 C10 N2 -115(7) 31 . . . ?
C10 C9 C10 N2 119(3) 24 . . . ?
C8 C9 C10 N2 -114(4) 24 . . . ?
C8 C9 C10 N2 -173(3) . . . . ?
C5 C9 C10 N2 9(5) 31 . . . ?
C11 C9 C10 N2 -156(4) 31 . . . ?
C11 C9 C10 N2 -116(3) 18 . . . ?
C6 C9 C10 C11 55(6) 31 . . . ?
C7 C9 C10 C11 -47(4) 18 . . . ?
C7 C9 C10 C11 57(5) 31 . . . ?
C10 C9 C10 C11 -69(3) 24 . . . ?
C8 C9 C10 C11 57(3) 24 . . . ?
C8 C9 C10 C11 -1(5) . . . . ?
C5 C9 C10 C11 -179(3) 31 . . . ?
C11 C9 C10 C11 16(5) 31 . . . ?
C11 C9 C10 C11 56(4) 18 . . . ?
C6 C9 C10 C10 124(5) 31 . . 24 ?
C7 C9 C10 C10 23(3) 18 . . 24 ?
C7 C9 C10 C10 126(5) 31 . . 24 ?
C8 C9 C10 C10 126.7(14) 24 . . 24 ?
C8 C9 C10 C10 68(2) . . . 24 ?
C5 C9 C10 C10 -110(3) 31 . . 24 ?
C11 C9 C10 C10 85(2) 31 . . 24 ?
C11 C9 C10 C10 125.3(16) 18 . . 24 ?
C6 C9 C10 C8 39(5) 31 . . 31 ?
C7 C9 C10 C8 -63(3) 18 . . 31 ?
C7 C9 C10 C8 40(4) 31 . . 31 ?
C10 C9 C10 C8 -86(3) 24 . . 31 ?
C8 C9 C10 C8 41(2) 24 . . 31 ?
C8 C9 C10 C8 -18(5) . . . 31 ?
C5 C9 C10 C8 164(3) 31 . . 31 ?
C11 C9 C10 C8 -1(4) 31 . . 31 ?
C11 C9 C10 C8 39(3) 18 . . 31 ?
C6 C9 C10 C7 102(6) 31 . . 18 ?
C7 C9 C10 C7 103(7) 31 . . 18 ?
C10 C9 C10 C7 -23(3) 24 . . 18 ?
C8 C9 C10 C7 104(3) 24 . . 18 ?
C8 C9 C10 C7 45(3) . . . 18 ?
C5 C9 C10 C7 -132(4) 31 . . 18 ?
C11 C9 C10 C7 62(3) 31 . . 18 ?
C11 C9 C10 C7 103(3) 18 . . 18 ?
C7 C9 C10 C6 -102(6) 18 . . 31 ?
C7 C9 C10 C6 2(4) 31 . . 31 ?
C10 C9 C10 C6 -124(5) 24 . . 31 ?
C8 C9 C10 C6 2(5) 24 . . 31 ?
C8 C9 C10 C6 -56(5) . . . 31 ?
C5 C9 C10 C6 126(6) 31 . . 31 ?
C11 C9 C10 C6 -39(4) 31 . . 31 ?
C11 C9 C10 C6 1(4) 18 . . 31 ?
C6 C9 C10 C8 -2(5) 31 . . 24 ?
C7 C9 C10 C8 -104(3) 18 . . 24 ?
C7 C9 C10 C8 -1(4) 31 . . 24 ?
C10 C9 C10 C8 -126.7(14) 24 . . 24 ?
C8 C9 C10 C8 -59(3) . . . 24 ?
C5 C9 C10 C8 123(2) 31 . . 24 ?
C11 C9 C10 C8 -42(2) 31 . . 24 ?
C11 C9 C10 C8 -1.4(17) 18 . . 24 ?
C6 C9 C10 C11 90(5) 31 . . 24 ?
C7 C9 C10 C11 -12(3) 18 . . 24 ?
C7 C9 C10 C11 91(5) 31 . . 24 ?
C10 C9 C10 C11 -34.7(16) 24 . . 24 ?
C8 C9 C10 C11 92.0(13) 24 . . 24 ?
C8 C9 C10 C11 33(3) . . . 24 ?
C5 C9 C10 C11 -145(2) 31 . . 24 ?
C11 C9 C10 C11 50(3) 31 . . 24 ?
C11 C9 C10 C11 91(2) 18 . . 24 ?
C9 C6 C11 C8 3(4) 31 . . 31 ?
C8 C6 C11 C8 109(7) 18 . . 31 ?
C11 C6 C11 C8 130(5) 24 . . 31 ?
C7 C6 C11 C8 4(5) 24 . . 31 ?
C7 C6 C11 C8 62(6) . . . 31 ?
C5 C6 C11 C8 -99(5) . . . 31 ?
C10 C6 C11 C8 46(5) 31 . . 31 ?
C10 C6 C11 C8 4(5) 18 . . 31 ?
C9 C6 C11 N1 114(5) 31 . . . ?
C8 C6 C11 N1 -140(4) 18 . . . ?
C8 C6 C11 N1 111(6) 31 . . . ?
C11 C6 C11 N1 -119(2) 24 . . . ?
C7 C6 C11 N1 115(3) 24 . . . ?
C7 C6 C11 N1 173(2) . . . . ?
C5 C6 C11 N1 12(5) . . . . ?
C10 C6 C11 N1 157(4) 31 . . . ?
C10 C6 C11 N1 115(2) 18 . . . ?
C9 C6 C11 C11 -127(5) 31 . . 24 ?
C8 C6 C11 C11 -22(3) 18 . . 24 ?
C8 C6 C11 C11 -130(5) 31 . . 24 ?
C7 C6 C11 C11 -126.5(12) 24 . . 24 ?
C7 C6 C11 C11 -68.2(15) . . . 24 ?
C5 C6 C11 C11 130(4) . . . 24 ?
C10 C6 C11 C11 -84(2) 31 . . 24 ?
C10 C6 C11 C11 -126.2(14) 18 . . 24 ?
C9 C6 C11 C10 -57(6) 31 . . . ?
C8 C6 C11 C10 49(4) 18 . . . ?
C8 C6 C11 C10 -60(5) 31 . . . ?
C11 C6 C11 C10 71(3) 24 . . . ?
C7 C6 C11 C10 -56(3) 24 . . . ?
C7 C6 C11 C10 2(4) . . . . ?
C5 C6 C11 C10 -159(3) . . . . ?
C10 C6 C11 C10 -14(5) 31 . . . ?
C10 C6 C11 C10 -56(3) 18 . . . ?
C9 C6 C11 C7 -41(5) 31 . . 31 ?
C8 C6 C11 C7 65(3) 18 . . 31 ?
C8 C6 C11 C7 -44(4) 31 . . 31 ?
C11 C6 C11 C7 86(2) 24 . . 31 ?
C7 C6 C11 C7 -40.3(19) 24 . . 31 ?
C7 C6 C11 C7 18(3) . . . 31 ?
C5 C6 C11 C7 -143(3) . . . 31 ?
C10 C6 C11 C7 2(3) 31 . . 31 ?
C10 C6 C11 C7 -40(3) 18 . . 31 ?
C9 C6 C11 C8 -106(7) 31 . . 18 ?
C8 C6 C11 C8 -109(7) 31 . . 18 ?
C11 C6 C11 C8 22(3) 24 . . 18 ?
C7 C6 C11 C8 -105(3) 24 . . 18 ?
C7 C6 C11 C8 -47(3) . . . 18 ?
C5 C6 C11 C8 152(5) . . . 18 ?
C10 C6 C11 C8 -63(3) 31 . . 18 ?
C10 C6 C11 C8 -105(4) 18 . . 18 ?
C8 C6 C11 C9 106(7) 18 . . 31 ?
C8 C6 C11 C9 -3(4) 31 . . 31 ?
C11 C6 C11 C9 127(5) 24 . . 31 ?
C7 C6 C11 C9 1(5) 24 . . 31 ?
C7 C6 C11 C9 59(5) . . . 31 ?
C5 C6 C11 C9 -102(6) . . . 31 ?
C10 C6 C11 C9 43(5) 31 . . 31 ?
C10 C6 C11 C9 1(4) 18 . . 31 ?
C9 C6 C11 C7 -1(5) 31 . . 24 ?
C8 C6 C11 C7 105(3) 18 . . 24 ?
C8 C6 C11 C7 -4(5) 31 . . 24 ?
C11 C6 C11 C7 126.5(12) 24 . . 24 ?
C7 C6 C11 C7 58(2) . . . 24 ?
C5 C6 C11 C7 -103(4) . . . 24 ?
C10 C6 C11 C7 42(2) 31 . . 24 ?
C10 C6 C11 C7 0.3(16) 18 . . 24 ?
C9 C6 C11 C10 -92(5) 31 . . 24 ?
C8 C6 C11 C10 13(3) 18 . . 24 ?
C8 C6 C11 C10 -95(5) 31 . . 24 ?
C11 C6 C11 C10 34.9(14) 24 . . 24 ?
C7 C6 C11 C10 -91.6(13) 24 . . 24 ?
C7 C6 C11 C10 -33(2) . . . 24 ?
C5 C6 C11 C10 165(3) . . . 24 ?
C10 C6 C11 C10 -50(3) 31 . . 24 ?
C10 C6 C11 C10 -91.3(19) 18 . . 24 ?
C7 C10 C11 C8 -2(4) 31 . . 31 ?
N2 C10 C11 C8 132(6) . . . 31 ?
C9 C10 C11 C8 -40(5) . . . 31 ?
C10 C10 C11 C8 -93(4) 24 . . 31 ?
C7 C10 C11 C8 -69(4) 18 . . 31 ?
C6 C10 C11 C8 -27(4) 31 . . 31 ?
C8 C10 C11 C8 -2(3) 24 . . 31 ?
C11 C10 C11 C8 -93(4) 24 . . 31 ?
C7 C10 C11 N1 -132(5) 31 . . . ?
N2 C10 C11 N1 2(3) . . . . ?
C9 C10 C11 N1 -171(4) . . . . ?
C10 C10 C11 N1 135.9(18) 24 . . . ?
C8 C10 C11 N1 -131(5) 31 . . . ?
C7 C10 C11 N1 161(3) 18 . . . ?
C6 C10 C11 N1 -158(3) 31 . . . ?
C8 C10 C11 N1 -133(3) 24 . . . ?
C11 C10 C11 N1 135.9(18) 24 . . . ?
C7 C10 C11 C11 92(4) 31 . . 24 ?
N2 C10 C11 C11 -134(3) . . . 24 ?
C9 C10 C11 C11 53(3) . . . 24 ?
C10 C10 C11 C11 0.000(17) 24 . . 24 ?
C8 C10 C11 C11 93(4) 31 . . 24 ?
C7 C10 C11 C11 25(2) 18 . . 24 ?
C6 C10 C11 C11 66(2) 31 . . 24 ?
C8 C10 C11 C11 91.0(16) 24 . . 24 ?
C7 C10 C11 C6 38(5) 31 . . . ?
N2 C10 C11 C6 171(4) . . . . ?
C9 C10 C11 C6 -1(5) . . . . ?
C10 C10 C11 C6 -54(3) 24 . . . ?
C8 C10 C11 C6 39(3) 31 . . . ?
C7 C10 C11 C6 -30(4) 18 . . . ?
C6 C10 C11 C6 12(4) 31 . . . ?
C8 C10 C11 C6 37(3) 24 . . . ?
C11 C10 C11 C6 -54(3) 24 . . . ?
N2 C10 C11 C7 134(6) . . . 31 ?
C9 C10 C11 C7 -39(2) . . . 31 ?
C10 C10 C11 C7 -92(4) 24 . . 31 ?
C8 C10 C11 C7 2(4) 31 . . 31 ?
C7 C10 C11 C7 -67(4) 18 . . 31 ?
C6 C10 C11 C7 -26(3) 31 . . 31 ?
C8 C10 C11 C7 -1(2) 24 . . 31 ?
C11 C10 C11 C7 -92(4) 24 . . 31 ?
C7 C10 C11 C8 67(4) 31 . . 18 ?
N2 C10 C11 C8 -159(4) . . . 18 ?
C9 C10 C11 C8 28(4) . . . 18 ?
C10 C10 C11 C8 -25(2) 24 . . 18 ?
C8 C10 C11 C8 68(4) 31 . . 18 ?
C7 C10 C11 C8 -0.3(16) 18 . . 18 ?
C6 C10 C11 C8 41(3) 31 . . 18 ?
C8 C10 C11 C8 66(2) 24 . . 18 ?
C11 C10 C11 C8 -25(2) 24 . . 18 ?
C7 C10 C11 C9 25(4) 31 . . 31 ?
N2 C10 C11 C9 159(3) . . . 31 ?
C9 C10 C11 C9 -13(4) . . . 31 ?
C10 C10 C11 C9 -66.7(18) 24 . . 31 ?
C8 C10 C11 C9 27(3) 31 . . 31 ?
C7 C10 C11 C9 -42(3) 18 . . 31 ?
C6 C10 C11 C9 -1(3) 31 . . 31 ?
C8 C10 C11 C9 24(2) 24 . . 31 ?
C11 C10 C11 C9 -66.7(19) 24 . . 31 ?
C7 C10 C11 C7 1(3) 31 . . 24 ?
N2 C10 C11 C7 135(3) . . . 24 ?
C9 C10 C11 C7 -38(3) . . . 24 ?
C10 C10 C11 C7 -90.9(13) 24 . . 24 ?
C8 C10 C11 C7 3(3) 31 . . 24 ?
C7 C10 C11 C7 -66(2) 18 . . 24 ?
C6 C10 C11 C7 -25(2) 31 . . 24 ?
C8 C10 C11 C7 0.1(15) 24 . . 24 ?
C11 C10 C11 C7 -90.9(13) 24 . . 24 ?
C7 C10 C11 C10 92(4) 31 . . 24 ?
N2 C10 C11 C10 -134(3) . . . 24 ?
C9 C10 C11 C10 53(3) . . . 24 ?
C8 C10 C11 C10 93(4) 31 . . 24 ?
C7 C10 C11 C10 25(2) 18 . . 24 ?
C6 C10 C11 C10 66(2) 31 . . 24 ?
C8 C10 C11 C10 91.0(16) 24 . . 24 ?
C11 C10 C11 C10 0.00(3) 24 . . 24 ?
C11 C11 N1 C8 -124(7) 24 . . 31 ?
C6 C11 N1 C8 -54(5) . . . 31 ?
C10 C11 N1 C8 116(7) . . . 31 ?
C7 C11 N1 C8 88(7) 31 . . 31 ?
C8 C11 N1 C8 -96(8) 18 . . 31 ?
C9 C11 N1 C8 -39(5) 31 . . 31 ?
C7 C11 N1 C8 -1(4) 24 . . 31 ?
C10 C11 N1 C8 175(10) 24 . . 31 ?
C8 C11 N1 Se1 -115(7) 31 . . . ?
C11 C11 N1 Se1 120(2) 24 . . . ?
C6 C11 N1 Se1 -169(3) . . . . ?
C10 C11 N1 Se1 0.7(19) . . . . ?
C7 C11 N1 Se1 -28(5) 31 . . . ?
C8 C11 N1 Se1 149(5) 18 . . . ?
C9 C11 N1 Se1 -155(3) 31 . . . ?
C7 C11 N1 Se1 -116(3) 24 . . . ?
C10 C11 N1 Se1 60(5) 24 . . . ?
N2 Se1 N1 C11 -2(3) . . . . ?
Se1 Se1 N1 C11 -152.2(18) 22_665 . . . ?
N2 Se1 N1 C8 -20(3) . . . 31 ?
Se1 Se1 N1 C8 -170.4(15) 22_665 . . 31 ?
C9 C10 N2 C7 61(6) . . . 31 ?
C11 C10 N2 C7 -111(8) . . . 31 ?
C10 C10 N2 C7 136(9) 24 . . 31 ?
C8 C10 N2 C7 -86(8) 31 . . 31 ?
C7 C10 N2 C7 111(12) 18 . . 31 ?
C6 C10 N2 C7 44(6) 31 . . 31 ?
C8 C10 N2 C7 2(5) 24 . . 31 ?
C11 C10 N2 C7 -162(10) 24 . . 31 ?
C7 C10 N2 Se1 108(8) 31 . . . ?
C9 C10 N2 Se1 169(3) . . . . ?
C11 C10 N2 Se1 -3(4) . . . . ?
C10 C10 N2 Se1 -116(2) 24 . . . ?
C8 C10 N2 Se1 22(6) 31 . . . ?
C7 C10 N2 Se1 -141(7) 18 . . . ?
C6 C10 N2 Se1 152(4) 31 . . . ?
C8 C10 N2 Se1 111(4) 24 . . . ?
C11 C10 N2 Se1 -54(5) 24 . . . ?
N1 Se1 N2 C10 3(3) . . . . ?
Se1 Se1 N2 C10 165(2) 22_665 . . . ?
N1 Se1 N2 C7 19(3) . . . 31 ?
Se1 Se1 N2 C7 -178.7(16) 22_665 . . 31 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.056 -0.043 -0.002 6431 738 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.150
