# 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_cudimse
_database_code_depnum_ccdc_archive 'CCDC 1405705'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cu2(dmise)5](BF4)2'
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H40 Cu2 N10 Se5, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C27 H43 B2 Cu2 F8 N11 Se5'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      168.15
_chemical_formula_weight         1217.22

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.712(2)
_cell_length_b                   14.126(3)
_cell_length_c                   14.800(3)
_cell_angle_alpha                87.32(3)
_cell_angle_beta                 73.78(3)
_cell_angle_gamma                71.01(3)
_cell_volume                     2220.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    168.15
_cell_measurement_reflns_used    18943
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.38
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2747
_exptl_absorpt_correction_T_max  0.3853
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18943
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.38
_reflns_number_total             8943
_reflns_number_gt                6975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (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)+(0.0618P)²+0.7966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8943
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46664(6) 0.21569(4) 0.28956(4) 0.03198(15) Uani 1 1 d . . .
Cu2 Cu 0.57040(6) 0.20622(5) 0.10640(4) 0.03575(15) Uani 1 1 d . . .
Se1 Se 0.40359(5) 0.13658(4) 0.18082(3) 0.03205(13) Uani 1 1 d . . .
Se2 Se 0.49683(5) 0.35277(4) 0.02916(3) 0.03826(14) Uani 1 1 d . . .
Se3 Se 0.50645(6) 0.11696(4) 0.41634(3) 0.04066(15) Uani 1 1 d . . .
Se4 Se 0.77281(6) 0.09223(5) 0.09560(4) 0.04959(16) Uani 1 1 d . . .
Se5 Se 0.47737(6) 0.37811(4) 0.28875(3) 0.04290(15) Uani 1 1 d . . .
N1 N 0.1751(4) 0.3075(3) 0.2108(3) 0.0405(10) Uani 1 1 d . . .
N2 N 0.2523(4) 0.2516(4) 0.0659(3) 0.0442(11) Uani 1 1 d . . .
N3 N 0.7289(4) 0.3989(3) -0.0248(3) 0.0396(10) Uani 1 1 d . . .
N4 N 0.6705(4) 0.3747(3) -0.1450(3) 0.0391(10) Uani 1 1 d . . .
N5 N 0.3735(4) -0.0142(3) 0.3869(3) 0.0366(9) Uani 1 1 d . . .
N6 N 0.5744(4) -0.0789(3) 0.3299(3) 0.0364(9) Uani 1 1 d . . .
N7 N 0.8072(4) 0.1017(3) -0.1052(3) 0.0386(10) Uani 1 1 d . . .
N8 N 0.9383(4) 0.1540(3) -0.0616(3) 0.0469(11) Uani 1 1 d . . .
N9 N 0.6171(5) 0.3640(3) 0.4238(3) 0.0493(12) Uani 1 1 d . . .
N10 N 0.4223(5) 0.3844(3) 0.4918(3) 0.0470(11) Uani 1 1 d . . .
N11 N 1.0508(6) 0.1387(5) 0.2240(4) 0.0671(16) Uani 1 1 d . . .
C1 C 0.2712(5) 0.2373(4) 0.1516(3) 0.0352(11) Uani 1 1 d . . .
C2 C 0.1512(6) 0.3192(5) 0.3118(4) 0.0559(15) Uani 1 1 d . . .
H2A H 0.2289 0.3099 0.3264 0.084 Uiso 1 1 calc R . .
H2B H 0.1148 0.2701 0.3424 0.084 Uiso 1 1 calc R . .
H2C H 0.0941 0.3852 0.3335 0.084 Uiso 1 1 calc R . .
C3 C 0.0964(6) 0.3668(5) 0.1612(5) 0.0543(15) Uani 1 1 d . . .
H3A H 0.0239 0.4206 0.1857 0.065 Uiso 1 1 calc R . .
C4 C 0.1436(6) 0.3327(5) 0.0722(5) 0.0559(17) Uani 1 1 d . . .
H4A H 0.1101 0.3583 0.0227 0.067 Uiso 1 1 calc R . .
C5 C 0.3316(6) 0.1915(5) -0.0205(4) 0.0545(16) Uani 1 1 d . . .
H5A H 0.4185 0.1779 -0.0238 0.082 Uiso 1 1 calc R . .
H5B H 0.3137 0.2278 -0.0742 0.082 Uiso 1 1 calc R . .
H5C H 0.3146 0.1295 -0.0203 0.082 Uiso 1 1 calc R . .
C6 C 0.6398(5) 0.3748(4) -0.0491(3) 0.0350(10) Uani 1 1 d . . .
C7 C 0.8137(6) 0.4160(4) -0.1045(4) 0.0488(14) Uani 1 1 d . . .
H7A H 0.8836 0.4344 -0.1060 0.059 Uiso 1 1 calc R . .
C8 C 0.7780(6) 0.4016(4) -0.1775(4) 0.0519(15) Uani 1 1 d . . .
H8A H 0.8178 0.4083 -0.2402 0.062 Uiso 1 1 calc R . .
C9 C 0.7286(6) 0.4134(5) 0.0728(4) 0.0573(16) Uani 1 1 d . . .
H9A H 0.7123 0.3584 0.1086 0.086 Uiso 1 1 calc R . .
H9B H 0.6643 0.4748 0.1001 0.086 Uiso 1 1 calc R . .
H9C H 0.8090 0.4164 0.0737 0.086 Uiso 1 1 calc R . .
C10 C 0.6008(6) 0.3515(5) -0.2027(4) 0.0523(14) Uani 1 1 d . . .
H10A H 0.5485 0.3148 -0.1672 0.078 Uiso 1 1 calc R . .
H10B H 0.6585 0.3118 -0.2576 0.078 Uiso 1 1 calc R . .
H10C H 0.5491 0.4127 -0.2216 0.078 Uiso 1 1 calc R . .
C11 C 0.4835(5) 0.0032(4) 0.3760(3) 0.0332(10) Uani 1 1 d . . .
C12 C 0.2484(5) 0.0544(5) 0.4314(4) 0.0548(15) Uani 1 1 d . . .
H12A H 0.2400 0.1193 0.4060 0.082 Uiso 1 1 calc R . .
H12B H 0.2363 0.0595 0.4981 0.082 Uiso 1 1 calc R . .
H12C H 0.1865 0.0297 0.4194 0.082 Uiso 1 1 calc R . .
C13 C 0.3980(6) -0.1083(4) 0.3482(4) 0.0445(13) Uani 1 1 d . . .
H13A H 0.3386 -0.1385 0.3472 0.053 Uiso 1 1 calc R . .
C14 C 0.5223(6) -0.1480(4) 0.3125(4) 0.0459(13) Uani 1 1 d . . .
H14A H 0.5655 -0.2106 0.2817 0.055 Uiso 1 1 calc R . .
C15 C 0.8430(5) 0.1159(4) -0.0295(3) 0.0356(11) Uani 1 1 d . . .
C16 C 0.7090(6) 0.0599(5) -0.1057(5) 0.0560(16) Uani 1 1 d . . .
H16A H 0.6673 0.0493 -0.0422 0.084 Uiso 1 1 calc R . .
H16B H 0.7458 -0.0029 -0.1417 0.084 Uiso 1 1 calc R . .
H16C H 0.6491 0.1057 -0.1336 0.084 Uiso 1 1 calc R . .
C17 C 0.8789(6) 0.1308(4) -0.1850(4) 0.0495(14) Uani 1 1 d . . .
H17A H 0.8725 0.1283 -0.2460 0.059 Uiso 1 1 calc R . .
C18 C 0.9593(6) 0.1632(4) -0.1574(4) 0.0501(14) Uani 1 1 d . . .
H18A H 1.0195 0.1880 -0.1963 0.060 Uiso 1 1 calc R . .
C19 C 1.0062(6) 0.1813(6) -0.0058(6) 0.068(2) Uani 1 1 d . . .
H19A H 0.9529 0.2004 0.0572 0.102 Uiso 1 1 calc R . .
H19B H 1.0324 0.2366 -0.0329 0.102 Uiso 1 1 calc R . .
H19C H 1.0789 0.1252 -0.0044 0.102 Uiso 1 1 calc R . .
C20 C 0.5060(6) 0.3744(4) 0.4069(4) 0.0432(13) Uani 1 1 d . . .
C21 C 0.7361(7) 0.3527(6) 0.3502(5) 0.0691(19) Uani 1 1 d . . .
H21A H 0.7405 0.3135 0.2973 0.104 Uiso 1 1 calc R . .
H21B H 0.8057 0.3196 0.3751 0.104 Uiso 1 1 calc R . .
H21C H 0.7396 0.4176 0.3304 0.104 Uiso 1 1 calc R . .
C22 C 0.2897(7) 0.3975(6) 0.5071(5) 0.0679(19) Uani 1 1 d . . .
H22A H 0.2542 0.4514 0.4709 0.102 Uiso 1 1 calc R . .
H22B H 0.2463 0.4129 0.5728 0.102 Uiso 1 1 calc R . .
H22C H 0.2811 0.3368 0.4878 0.102 Uiso 1 1 calc R . .
C23 C 0.5997(8) 0.3667(5) 0.5208(4) 0.0591(17) Uani 1 1 d . . .
H23A H 0.6613 0.3603 0.5511 0.071 Uiso 1 1 calc R . .
C24 C 0.4806(8) 0.3800(5) 0.5614(4) 0.0596(17) Uani 1 1 d . . .
H24A H 0.4422 0.3854 0.6260 0.072 Uiso 1 1 calc R . .
C25 C 0.7103(6) -0.0939(5) 0.3026(5) 0.0618(17) Uani 1 1 d . . .
H25A H 0.7257 -0.0368 0.2704 0.093 Uiso 1 1 calc R . .
H25B H 0.7545 -0.1529 0.2617 0.093 Uiso 1 1 calc R . .
H25C H 0.7393 -0.1017 0.3580 0.093 Uiso 1 1 calc R . .
C26 C 0.9814(6) 0.1112(5) 0.2795(5) 0.0529(15) Uani 1 1 d . . .
C27 C 0.8892(7) 0.0787(6) 0.3503(5) 0.072(2) Uani 1 1 d . . .
H27A H 0.8727 0.1118 0.4100 0.107 Uiso 1 1 calc R . .
H27B H 0.9215 0.0075 0.3553 0.107 Uiso 1 1 calc R . .
H27C H 0.8127 0.0954 0.3322 0.107 Uiso 1 1 calc R . .
B1 B 0.9277(7) 0.2237(6) 0.5703(4) 0.0518(17) Uani 1 1 d . . .
B2 B 0.8235(6) 0.6096(5) 0.1959(4) 0.0387(13) Uani 1 1 d . . .
F1 F 1.0242(4) 0.1978(4) 0.6102(3) 0.0755(12) Uani 1 1 d . . .
F2 F 0.8510(5) 0.3216(4) 0.6012(4) 0.115(2) Uani 1 1 d . . .
F3 F 0.9691(4) 0.2214(4) 0.4748(2) 0.0820(13) Uani 1 1 d . . .
F4 F 0.8569(6) 0.1640(6) 0.5985(4) 0.129(3) Uani 1 1 d . . .
F5 F 0.6985(4) 0.6221(4) 0.2141(4) 0.0964(17) Uani 1 1 d . . .
F6 F 0.8392(5) 0.7002(4) 0.1834(4) 0.1011(17) Uani 1 1 d . . .
F7 F 0.8670(6) 0.5644(4) 0.2681(3) 0.123(2) Uani 1 1 d . . .
F8 F 0.8942(3) 0.5510(3) 0.1143(2) 0.0561(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Se5 2.3376(9) . ?
Cu1 Se3 2.3461(10) . ?
Cu1 Se1 2.3986(9) . ?
Cu1 Cu2 2.6326(11) . ?
Cu2 Se2 2.3458(11) . ?
Cu2 Se4 2.3592(12) . ?
Cu2 Se1 2.4382(10) . ?
Se1 C1 1.870(5) . ?
Se2 C6 1.861(5) . ?
Se3 C11 1.864(5) . ?
Se4 C15 1.867(5) . ?
Se5 C20 1.865(5) . ?
N1 C1 1.350(7) . ?
N1 C3 1.381(7) . ?
N1 C2 1.449(7) . ?
N2 C1 1.342(6) . ?
N2 C4 1.391(8) . ?
N2 C5 1.465(8) . ?
N3 C6 1.337(6) . ?
N3 C7 1.383(7) . ?
N3 C9 1.467(7) . ?
N4 C6 1.364(6) . ?
N4 C8 1.384(7) . ?
N4 C10 1.446(7) . ?
N5 C11 1.354(6) . ?
N5 C13 1.382(7) . ?
N5 C12 1.454(7) . ?
N6 C11 1.345(6) . ?
N6 C14 1.375(7) . ?
N6 C25 1.473(7) . ?
N7 C15 1.346(6) . ?
N7 C17 1.376(7) . ?
N7 C16 1.455(7) . ?
N8 C15 1.353(6) . ?
N8 C18 1.378(8) . ?
N8 C19 1.435(7) . ?
N9 C20 1.353(8) . ?
N9 C23 1.393(7) . ?
N9 C21 1.476(8) . ?
N10 C20 1.341(7) . ?
N10 C24 1.375(8) . ?
N10 C22 1.455(9) . ?
N11 C26 1.135(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.324(9) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C8 1.309(9) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.334(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.334(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.309(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.456(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
B1 F4 1.342(9) . ?
B1 F3 1.358(7) . ?
B1 F1 1.358(8) . ?
B1 F2 1.397(9) . ?
B2 F6 1.349(7) . ?
B2 F7 1.355(7) . ?
B2 F5 1.365(7) . ?
B2 F8 1.385(6) . ?

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
Se5 Cu1 Se3 118.37(4) . . ?
Se5 Cu1 Se1 128.11(4) . . ?
Se3 Cu1 Se1 113.34(3) . . ?
Se5 Cu1 Cu2 86.37(4) . . ?
Se3 Cu1 Cu2 136.18(4) . . ?
Se1 Cu1 Cu2 57.75(3) . . ?
Se2 Cu2 Se4 133.26(4) . . ?
Se2 Cu2 Se1 111.91(4) . . ?
Se4 Cu2 Se1 112.68(4) . . ?
Se2 Cu2 Cu1 115.30(4) . . ?
Se4 Cu2 Cu1 100.63(5) . . ?
Se1 Cu2 Cu1 56.30(3) . . ?
C1 Se1 Cu1 105.19(15) . . ?
C1 Se1 Cu2 97.52(14) . . ?
Cu1 Se1 Cu2 65.95(3) . . ?
C6 Se2 Cu2 105.70(16) . . ?
C11 Se3 Cu1 97.29(14) . . ?
C15 Se4 Cu2 95.32(16) . . ?
C20 Se5 Cu1 95.21(16) . . ?
C1 N1 C3 109.6(5) . . ?
C1 N1 C2 126.9(5) . . ?
C3 N1 C2 123.4(5) . . ?
C1 N2 C4 109.0(5) . . ?
C1 N2 C5 126.0(5) . . ?
C4 N2 C5 125.0(5) . . ?
C6 N3 C7 109.8(5) . . ?
C6 N3 C9 124.2(4) . . ?
C7 N3 C9 125.8(5) . . ?
C6 N4 C8 108.7(5) . . ?
C6 N4 C10 125.3(4) . . ?
C8 N4 C10 125.9(5) . . ?
C11 N5 C13 109.2(4) . . ?
C11 N5 C12 126.2(5) . . ?
C13 N5 C12 124.6(5) . . ?
C11 N6 C14 110.0(4) . . ?
C11 N6 C25 125.4(5) . . ?
C14 N6 C25 124.6(5) . . ?
C15 N7 C17 110.3(4) . . ?
C15 N7 C16 126.2(4) . . ?
C17 N7 C16 123.5(5) . . ?
C15 N8 C18 108.6(5) . . ?
C15 N8 C19 126.2(5) . . ?
C18 N8 C19 125.2(5) . . ?
C20 N9 C23 109.0(6) . . ?
C20 N9 C21 124.7(5) . . ?
C23 N9 C21 126.3(6) . . ?
C20 N10 C24 109.9(6) . . ?
C20 N10 C22 124.6(5) . . ?
C24 N10 C22 125.5(5) . . ?
N2 C1 N1 106.4(5) . . ?
N2 C1 Se1 125.6(4) . . ?
N1 C1 Se1 127.9(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.2(6) . . ?
C4 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
C3 C4 N2 107.7(5) . . ?
C3 C4 H4A 126.1 . . ?
N2 C4 H4A 126.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 105.8(4) . . ?
N3 C6 Se2 128.4(4) . . ?
N4 C6 Se2 125.7(4) . . ?
C8 C7 N3 107.7(5) . . ?
C8 C7 H7A 126.2 . . ?
N3 C7 H7A 126.2 . . ?
C7 C8 N4 107.9(5) . . ?
C7 C8 H8A 126.0 . . ?
N4 C8 H8A 126.0 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 106.1(4) . . ?
N6 C11 Se3 126.3(4) . . ?
N5 C11 Se3 127.6(4) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N5 107.6(5) . . ?
C14 C13 H13A 126.2 . . ?
N5 C13 H13A 126.2 . . ?
C13 C14 N6 107.2(5) . . ?
C13 C14 H14A 126.4 . . ?
N6 C14 H14A 126.4 . . ?
N7 C15 N8 106.2(4) . . ?
N7 C15 Se4 127.3(4) . . ?
N8 C15 Se4 126.5(4) . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N7 106.3(5) . . ?
C18 C17 H17A 126.8 . . ?
N7 C17 H17A 126.8 . . ?
C17 C18 N8 108.6(5) . . ?
C17 C18 H18A 125.7 . . ?
N8 C18 H18A 125.7 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 N9 105.8(5) . . ?
N10 C20 Se5 128.0(5) . . ?
N9 C20 Se5 126.2(4) . . ?
N9 C21 H21A 109.5 . . ?
N9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 H22A 109.5 . . ?
N10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N9 107.4(6) . . ?
C24 C23 H23A 126.3 . . ?
N9 C23 H23A 126.3 . . ?
C23 C24 N10 107.9(5) . . ?
C23 C24 H24A 126.0 . . ?
N10 C24 H24A 126.0 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 C27 178.1(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F4 B1 F3 110.9(6) . . ?
F4 B1 F1 110.2(6) . . ?
F3 B1 F1 111.8(6) . . ?
F4 B1 F2 107.4(6) . . ?
F3 B1 F2 107.6(6) . . ?
F1 B1 F2 108.7(6) . . ?
F6 B2 F7 110.9(6) . . ?
F6 B2 F5 108.6(6) . . ?
F7 B2 F5 110.1(5) . . ?
F6 B2 F8 107.4(5) . . ?
F7 B2 F8 108.0(5) . . ?
F5 B2 F8 111.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_danr144
_database_code_depnum_ccdc_archive 'CCDC 1405706'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cu2(BmmMe)3](BF4)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 B2 Cu2 F8 N12 S6'
_chemical_formula_weight         1021.74

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   14.997(7)
_cell_length_b                   15.362(7)
_cell_length_c                   17.487(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4029(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    997
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.35

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
;

_diffrn_ambient_temperature      120(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 AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 836.6
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        1
_diffrn_reflns_number            40237
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.24
_reflns_number_total             9227
_reflns_number_gt                7613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_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. 
;

_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)+(0.0750P)²+1.2839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_number_reflns         9227
_refine_ls_number_parameters     520
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85697(4) 0.37695(4) 0.85227(5) 0.04221(18) Uani 1 1 d . . .
Cu2 Cu 0.92299(4) 0.25557(3) 0.97207(4) 0.03222(15) Uani 1 1 d . . .
B1 B 0.3413(4) 0.6051(4) 0.7782(3) 0.0332(12) Uani 1 1 d . . .
B2 B 0.2632(5) 0.7521(4) 0.0259(4) 0.0410(14) Uani 1 1 d . . .
F1 F 0.2931(2) 0.6652(2) 0.7399(2) 0.0495(8) Uani 1 1 d . . .
F2 F 0.4307(2) 0.6121(3) 0.7638(3) 0.0738(13) Uani 1 1 d . . .
F3 F 0.3282(3) 0.6184(2) 0.8573(2) 0.0586(9) Uani 1 1 d . . .
F4 F 0.3122(2) 0.52062(19) 0.76132(18) 0.0452(7) Uani 1 1 d . . .
F5 F 0.2063(3) 0.7515(2) -0.0369(3) 0.0745(14) Uani 1 1 d . . .
F6 F 0.2645(3) 0.8365(2) 0.0554(2) 0.0557(9) Uani 1 1 d . . .
F7 F 0.3474(2) 0.7284(2) 0.00423(18) 0.0441(7) Uani 1 1 d . . .
F8 F 0.2321(3) 0.6958(2) 0.0801(3) 0.0858(16) Uani 1 1 d . . .
N1 N 1.0699(3) 0.5246(3) 0.9562(2) 0.0313(9) Uani 1 1 d . . .
N2 N 1.1013(3) 0.4034(3) 0.8995(2) 0.0294(8) Uani 1 1 d . . .
N3 N 1.0030(4) 0.2527(3) 0.7012(2) 0.0444(12) Uani 1 1 d . . .
N4 N 1.0785(3) 0.2950(3) 0.8003(2) 0.0321(9) Uani 1 1 d . . .
N5 N 0.6287(3) 0.5176(2) 0.7660(2) 0.0313(8) Uani 1 1 d . . .
N6 N 0.7419(3) 0.5724(2) 0.8249(2) 0.0282(8) Uani 1 1 d . . .
N7 N 1.0144(3) 0.6153(3) 0.7673(2) 0.0335(9) Uani 1 1 d . . .
N8 N 0.8964(3) 0.6107(2) 0.8378(2) 0.0286(8) Uani 1 1 d . . .
N9 N 0.7192(3) 0.0939(3) 1.0918(2) 0.0305(9) Uani 1 1 d . . .
N10 N 0.8272(2) 0.0528(2) 1.0179(2) 0.0289(8) Uani 1 1 d . . .
N11 N 1.1066(3) 0.0228(3) 1.0283(2) 0.0306(9) Uani 1 1 d . . .
N12 N 0.9761(2) 0.0226(2) 0.9756(2) 0.0286(8) Uani 1 1 d . . .
S1 S 0.94286(8) 0.40347(7) 0.98380(7) 0.0285(2) Uani 1 1 d . . .
S2 S 0.90782(9) 0.23513(7) 0.83254(6) 0.0302(2) Uani 1 1 d . . .
S3 S 0.70760(8) 0.39968(7) 0.85974(8) 0.0348(3) Uani 1 1 d . . .
S4 S 0.93277(8) 0.45793(8) 0.76220(7) 0.0321(3) Uani 1 1 d . . .
S5 S 0.77714(8) 0.22560(7) 1.00218(7) 0.0308(2) Uani 1 1 d . . .
S6 S 1.01922(8) 0.17647(7) 1.04763(7) 0.0320(3) Uani 1 1 d . . .
C1 C 1.0404(3) 0.4418(3) 0.9455(3) 0.0285(10) Uani 1 1 d . . .
C2 C 1.1467(3) 0.5382(4) 0.9156(3) 0.0381(12) Uani 1 1 d . . .
H2A H 1.1794 0.5911 0.9130 0.046 Uiso 1 1 calc R . .
C3 C 1.1675(3) 0.4631(4) 0.8801(3) 0.0386(12) Uani 1 1 d . . .
H3A H 1.2175 0.4528 0.8480 0.046 Uiso 1 1 calc R . .
C4 C 1.0282(4) 0.5885(3) 1.0073(3) 0.0440(13) Uani 1 1 d . . .
H4A H 0.9658 0.5969 0.9924 0.066 Uiso 1 1 calc R . .
H4B H 1.0600 0.6440 1.0036 0.066 Uiso 1 1 calc R . .
H4C H 1.0309 0.5672 1.0601 0.066 Uiso 1 1 calc R . .
C5 C 0.9982(4) 0.2612(3) 0.7786(3) 0.0334(11) Uani 1 1 d . . .
C6 C 1.0848(5) 0.2813(4) 0.6752(3) 0.0541(17) Uani 1 1 d . . .
H6A H 1.1041 0.2825 0.6235 0.065 Uiso 1 1 calc R . .
C7 C 1.1317(4) 0.3067(4) 0.7357(3) 0.0480(14) Uani 1 1 d . . .
H7A H 1.1908 0.3289 0.7351 0.058 Uiso 1 1 calc R . .
C8 C 0.9315(5) 0.2176(5) 0.6540(3) 0.063(2) Uani 1 1 d . . .
H8A H 0.9109 0.1624 0.6757 0.094 Uiso 1 1 calc R . .
H8B H 0.9538 0.2078 0.6020 0.094 Uiso 1 1 calc R . .
H8C H 0.8819 0.2591 0.6525 0.094 Uiso 1 1 calc R . .
C9 C 1.1063(3) 0.3110(3) 0.8779(3) 0.0306(10) Uani 1 1 d . . .
H9A H 1.1684 0.2906 0.8843 0.037 Uiso 1 1 calc R . .
H9B H 1.0681 0.2767 0.9129 0.037 Uiso 1 1 calc R . .
C10 C 0.6930(3) 0.4981(3) 0.8158(3) 0.0283(9) Uani 1 1 d . . .
C11 C 0.6349(3) 0.6046(3) 0.7440(3) 0.0322(10) Uani 1 1 d . . .
H11A H 0.5964 0.6342 0.7096 0.039 Uiso 1 1 calc R . .
C12 C 0.7051(3) 0.6387(3) 0.7804(3) 0.0314(10) Uani 1 1 d . . .
H12A H 0.7259 0.6970 0.7767 0.038 Uiso 1 1 calc R . .
C13 C 0.5610(3) 0.4566(3) 0.7387(4) 0.0412(12) Uani 1 1 d . . .
H13A H 0.5901 0.4064 0.7149 0.062 Uiso 1 1 calc R . .
H13B H 0.5228 0.4857 0.7011 0.062 Uiso 1 1 calc R . .
H13C H 0.5246 0.4369 0.7819 0.062 Uiso 1 1 calc R . .
C14 C 0.9487(3) 0.5623(3) 0.7909(3) 0.0278(9) Uani 1 1 d . . .
C15 C 1.0038(4) 0.6968(4) 0.8001(3) 0.0406(12) Uani 1 1 d . . .
H15A H 1.0420 0.7454 0.7928 0.049 Uiso 1 1 calc R . .
C16 C 0.9309(3) 0.6953(3) 0.8437(3) 0.0367(11) Uani 1 1 d . . .
H16A H 0.9072 0.7421 0.8729 0.044 Uiso 1 1 calc R . .
C17 C 1.0849(4) 0.5907(4) 0.7141(3) 0.0465(14) Uani 1 1 d . . .
H17A H 1.0988 0.5288 0.7203 0.070 Uiso 1 1 calc R . .
H17B H 1.1384 0.6254 0.7245 0.070 Uiso 1 1 calc R . .
H17C H 1.0649 0.6014 0.6615 0.070 Uiso 1 1 calc R . .
C18 C 0.8162(3) 0.5831(3) 0.8771(3) 0.0304(10) Uani 1 1 d . . .
H18A H 0.8003 0.6269 0.9164 0.036 Uiso 1 1 calc R . .
H18B H 0.8277 0.5273 0.9036 0.036 Uiso 1 1 calc R . .
C19 C 0.7760(3) 0.1224(3) 1.0378(3) 0.0278(9) Uani 1 1 d . . .
C20 C 0.7344(3) 0.0062(3) 1.1066(3) 0.0375(11) Uani 1 1 d . . .
H20A H 0.7034 -0.0288 1.1426 0.045 Uiso 1 1 calc R . .
C21 C 0.8004(3) -0.0197(3) 1.0610(3) 0.0336(11) Uani 1 1 d . . .
H21A H 0.8248 -0.0767 1.0582 0.040 Uiso 1 1 calc R . .
C22 C 0.6510(3) 0.1479(4) 1.1280(3) 0.0379(12) Uani 1 1 d . . .
H22A H 0.6754 0.2060 1.1380 0.057 Uiso 1 1 calc R . .
H22B H 0.6325 0.1211 1.1763 0.057 Uiso 1 1 calc R . .
H22C H 0.5994 0.1528 1.0939 0.057 Uiso 1 1 calc R . .
C23 C 1.0333(3) 0.0730(3) 1.0154(3) 0.0273(9) Uani 1 1 d . . .
C24 C 1.0957(3) -0.0582(3) 0.9936(3) 0.0367(11) Uani 1 1 d . . .
H24A H 1.1380 -0.1043 0.9924 0.044 Uiso 1 1 calc R . .
C25 C 1.0140(3) -0.0584(3) 0.9624(3) 0.0357(11) Uani 1 1 d . . .
H25A H 0.9870 -0.1055 0.9360 0.043 Uiso 1 1 calc R . .
C26 C 1.1875(3) 0.0513(4) 1.0672(3) 0.0374(11) Uani 1 1 d . . .
H26A H 1.1716 0.0907 1.1092 0.056 Uiso 1 1 calc R . .
H26B H 1.2261 0.0820 1.0309 0.056 Uiso 1 1 calc R . .
H26C H 1.2190 0.0006 1.0877 0.056 Uiso 1 1 calc R . .
C27 C 0.8870(3) 0.0478(3) 0.9532(3) 0.0299(10) Uani 1 1 d . . .
H27A H 0.8893 0.1053 0.9276 0.036 Uiso 1 1 calc R . .
H27B H 0.8635 0.0050 0.9160 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.2710(16) . ?
Cu1 S4 2.3067(15) . ?
Cu1 S2 2.3338(15) . ?
Cu1 S1 2.6675(17) . ?
Cu1 Cu2 2.9741(13) . ?
Cu2 S5 2.2964(16) . ?
Cu2 S1 2.3006(15) . ?
Cu2 S6 2.3033(14) . ?
Cu2 S2 2.4706(16) . ?
B1 F1 1.351(6) . ?
B1 F2 1.369(7) . ?
B1 F4 1.400(6) . ?
B1 F3 1.412(7) . ?
B2 F8 1.365(7) . ?
B2 F7 1.368(7) . ?
B2 F5 1.391(8) . ?
B2 F6 1.395(7) . ?
N1 C1 1.360(6) . ?
N1 C2 1.368(7) . ?
N1 C4 1.468(7) . ?
N2 C1 1.352(6) . ?
N2 C3 1.394(6) . ?
N2 C9 1.470(6) . ?
N3 C5 1.361(6) . ?
N3 C6 1.381(9) . ?
N3 C8 1.456(9) . ?
N4 C5 1.366(7) . ?
N4 C7 1.393(7) . ?
N4 C9 1.441(6) . ?
N5 C10 1.334(6) . ?
N5 C11 1.393(6) . ?
N5 C13 1.462(6) . ?
N6 C10 1.366(6) . ?
N6 C12 1.396(6) . ?
N6 C18 1.450(6) . ?
N7 C14 1.343(6) . ?
N7 C15 1.387(7) . ?
N7 C17 1.458(7) . ?
N8 C14 1.357(6) . ?
N8 C16 1.404(6) . ?
N8 C18 1.448(6) . ?
N9 C19 1.345(6) . ?
N9 C20 1.390(6) . ?
N9 C22 1.462(7) . ?
N10 C19 1.362(6) . ?
N10 C21 1.404(6) . ?
N10 C27 1.445(6) . ?
N11 C23 1.362(6) . ?
N11 C24 1.393(6) . ?
N11 C26 1.458(6) . ?
N12 C23 1.349(6) . ?
N12 C25 1.388(6) . ?
N12 C27 1.446(6) . ?
S1 C1 1.713(5) . ?
S2 C5 1.699(6) . ?
S3 C10 1.710(5) . ?
S4 C14 1.697(5) . ?
S5 C19 1.704(5) . ?
S6 C23 1.699(5) . ?
C2 C3 1.347(8) . ?
C6 C7 1.329(9) . ?
C11 C12 1.337(7) . ?
C15 C16 1.333(8) . ?
C20 C21 1.332(8) . ?
C24 C25 1.342(7) . ?

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
S3 Cu1 S4 116.26(5) . . ?
S3 Cu1 S2 118.32(5) . . ?
S4 Cu1 S2 103.97(6) . . ?
S3 Cu1 S1 113.78(6) . . ?
S4 Cu1 S1 105.57(5) . . ?
S2 Cu1 S1 96.45(4) . . ?
S3 Cu1 Cu2 112.60(4) . . ?
S4 Cu1 Cu2 130.92(5) . . ?
S2 Cu1 Cu2 53.85(4) . . ?
S1 Cu1 Cu2 47.75(3) . . ?
S5 Cu2 S1 107.51(5) . . ?
S5 Cu2 S6 111.07(5) . . ?
S1 Cu2 S6 112.87(5) . . ?
S5 Cu2 S2 96.51(5) . . ?
S1 Cu2 S2 103.03(5) . . ?
S6 Cu2 S2 123.86(5) . . ?
S5 Cu2 Cu1 88.29(4) . . ?
S1 Cu2 Cu1 59.12(4) . . ?
S6 Cu2 Cu1 160.63(4) . . ?
S2 Cu2 Cu1 49.71(4) . . ?
F1 B1 F2 112.3(5) . . ?
F1 B1 F4 111.3(4) . . ?
F2 B1 F4 109.8(5) . . ?
F1 B1 F3 108.2(5) . . ?
F2 B1 F3 107.8(5) . . ?
F4 B1 F3 107.3(4) . . ?
F8 B2 F7 109.8(5) . . ?
F8 B2 F5 109.6(6) . . ?
F7 B2 F5 110.2(6) . . ?
F8 B2 F6 109.7(5) . . ?
F7 B2 F6 109.7(5) . . ?
F5 B2 F6 107.8(4) . . ?
C1 N1 C2 110.2(4) . . ?
C1 N1 C4 124.7(4) . . ?
C2 N1 C4 125.0(4) . . ?
C1 N2 C3 109.8(4) . . ?
C1 N2 C9 127.5(4) . . ?
C3 N2 C9 122.4(4) . . ?
C5 N3 C6 110.1(5) . . ?
C5 N3 C8 124.1(6) . . ?
C6 N3 C8 125.8(5) . . ?
C5 N4 C7 109.2(4) . . ?
C5 N4 C9 125.5(4) . . ?
C7 N4 C9 125.1(5) . . ?
C10 N5 C11 110.3(4) . . ?
C10 N5 C13 124.8(4) . . ?
C11 N5 C13 124.9(4) . . ?
C10 N6 C12 109.4(4) . . ?
C10 N6 C18 125.5(4) . . ?
C12 N6 C18 124.9(4) . . ?
C14 N7 C15 109.6(4) . . ?
C14 N7 C17 124.9(5) . . ?
C15 N7 C17 125.5(4) . . ?
C14 N8 C16 109.8(4) . . ?
C14 N8 C18 127.4(4) . . ?
C16 N8 C18 122.8(4) . . ?
C19 N9 C20 110.0(4) . . ?
C19 N9 C22 124.2(4) . . ?
C20 N9 C22 125.7(4) . . ?
C19 N10 C21 108.9(4) . . ?
C19 N10 C27 126.3(4) . . ?
C21 N10 C27 123.8(4) . . ?
C23 N11 C24 109.8(4) . . ?
C23 N11 C26 125.3(4) . . ?
C24 N11 C26 124.7(4) . . ?
C23 N12 C25 109.9(4) . . ?
C23 N12 C27 125.0(4) . . ?
C25 N12 C27 125.0(4) . . ?
C1 S1 Cu2 114.55(16) . . ?
C1 S1 Cu1 97.33(16) . . ?
Cu2 S1 Cu1 73.12(4) . . ?
C5 S2 Cu1 97.07(15) . . ?
C5 S2 Cu2 116.43(18) . . ?
Cu1 S2 Cu2 76.43(4) . . ?
C10 S3 Cu1 103.67(15) . . ?
C14 S4 Cu1 112.16(16) . . ?
C19 S5 Cu2 106.26(16) . . ?
C23 S6 Cu2 112.40(16) . . ?
N2 C1 N1 105.7(4) . . ?
N2 C1 S1 131.2(3) . . ?
N1 C1 S1 123.1(4) . . ?
C3 C2 N1 107.7(4) . . ?
C2 C3 N2 106.6(5) . . ?
N3 C5 N4 105.4(5) . . ?
N3 C5 S2 124.8(5) . . ?
N4 C5 S2 129.7(3) . . ?
C7 C6 N3 107.6(5) . . ?
C6 C7 N4 107.7(5) . . ?
N4 C9 N2 113.1(4) . . ?
N5 C10 N6 106.0(4) . . ?
N5 C10 S3 125.8(4) . . ?
N6 C10 S3 128.2(4) . . ?
C12 C11 N5 107.3(4) . . ?
C11 C12 N6 106.9(4) . . ?
N7 C14 N8 106.2(4) . . ?
N7 C14 S4 125.8(4) . . ?
N8 C14 S4 128.0(4) . . ?
C16 C15 N7 108.4(4) . . ?
C15 C16 N8 106.0(5) . . ?
N8 C18 N6 111.8(4) . . ?
N9 C19 N10 106.3(4) . . ?
N9 C19 S5 124.5(3) . . ?
N10 C19 S5 129.1(4) . . ?
C21 C20 N9 107.4(4) . . ?
C20 C21 N10 107.3(4) . . ?
N12 C23 N11 105.9(4) . . ?
N12 C23 S6 129.0(3) . . ?
N11 C23 S6 125.1(4) . . ?
C25 C24 N11 106.6(4) . . ?
C24 C25 N12 107.7(4) . . ?
N10 C27 N12 112.1(4) . . ?

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
S3 Cu1 Cu2 S5 9.39(6) . . . . ?
S4 Cu1 Cu2 S5 -176.28(6) . . . . ?
S2 Cu1 Cu2 S5 -100.02(6) . . . . ?
S1 Cu1 Cu2 S5 111.63(5) . . . . ?
S3 Cu1 Cu2 S1 -102.24(6) . . . . ?
S4 Cu1 Cu2 S1 72.09(7) . . . . ?
S2 Cu1 Cu2 S1 148.36(6) . . . . ?
S3 Cu1 Cu2 S6 -172.63(12) . . . . ?
S4 Cu1 Cu2 S6 1.70(15) . . . . ?
S2 Cu1 Cu2 S6 77.96(14) . . . . ?
S1 Cu1 Cu2 S6 -70.40(13) . . . . ?
S3 Cu1 Cu2 S2 109.41(6) . . . . ?
S4 Cu1 Cu2 S2 -76.26(7) . . . . ?
S1 Cu1 Cu2 S2 -148.36(6) . . . . ?
S5 Cu2 S1 C1 -167.46(17) . . . . ?
S6 Cu2 S1 C1 69.71(18) . . . . ?
S2 Cu2 S1 C1 -66.21(18) . . . . ?
Cu1 Cu2 S1 C1 -90.47(17) . . . . ?
S5 Cu2 S1 Cu1 -76.99(5) . . . . ?
S6 Cu2 S1 Cu1 160.18(5) . . . . ?
S2 Cu2 S1 Cu1 24.25(4) . . . . ?
S3 Cu1 S1 C1 -146.89(16) . . . . ?
S4 Cu1 S1 C1 -18.23(16) . . . . ?
S2 Cu1 S1 C1 88.26(16) . . . . ?
Cu2 Cu1 S1 C1 113.49(16) . . . . ?
S3 Cu1 S1 Cu2 99.62(5) . . . . ?
S4 Cu1 S1 Cu2 -131.72(5) . . . . ?
S2 Cu1 S1 Cu2 -25.24(5) . . . . ?
S3 Cu1 S2 C5 145.99(18) . . . . ?
S4 Cu1 S2 C5 15.30(18) . . . . ?
S1 Cu1 S2 C5 -92.55(17) . . . . ?
Cu2 Cu1 S2 C5 -115.56(18) . . . . ?
S3 Cu1 S2 Cu2 -98.45(6) . . . . ?
S4 Cu1 S2 Cu2 130.86(5) . . . . ?
S1 Cu1 S2 Cu2 23.01(4) . . . . ?
S5 Cu2 S2 C5 173.41(17) . . . . ?
S1 Cu2 S2 C5 63.70(17) . . . . ?
S6 Cu2 S2 C5 -65.77(18) . . . . ?
Cu1 Cu2 S2 C5 91.23(17) . . . . ?
S5 Cu2 S2 Cu1 82.18(5) . . . . ?
S1 Cu2 S2 Cu1 -27.53(5) . . . . ?
S6 Cu2 S2 Cu1 -157.00(5) . . . . ?
S4 Cu1 S3 C10 -18.76(19) . . . . ?
S2 Cu1 S3 C10 -143.63(18) . . . . ?
S1 Cu1 S3 C10 104.24(18) . . . . ?
Cu2 Cu1 S3 C10 156.47(17) . . . . ?
S3 Cu1 S4 C14 76.73(18) . . . . ?
S2 Cu1 S4 C14 -151.37(17) . . . . ?
S1 Cu1 S4 C14 -50.45(18) . . . . ?
Cu2 Cu1 S4 C14 -97.43(18) . . . . ?
S1 Cu2 S5 C19 -151.35(18) . . . . ?
S6 Cu2 S5 C19 -27.42(18) . . . . ?
S2 Cu2 S5 C19 102.75(18) . . . . ?
Cu1 Cu2 S5 C19 151.86(18) . . . . ?
S5 Cu2 S6 C23 81.33(18) . . . . ?
S1 Cu2 S6 C23 -157.84(17) . . . . ?
S2 Cu2 S6 C23 -32.55(18) . . . . ?
Cu1 Cu2 S6 C23 -96.5(2) . . . . ?
C3 N2 C1 N1 -1.5(5) . . . . ?
C9 N2 C1 N1 172.3(4) . . . . ?
C3 N2 C1 S1 176.7(4) . . . . ?
C9 N2 C1 S1 -9.5(7) . . . . ?
C2 N1 C1 N2 1.8(5) . . . . ?
C4 N1 C1 N2 -175.0(4) . . . . ?
C2 N1 C1 S1 -176.7(3) . . . . ?
C4 N1 C1 S1 6.5(7) . . . . ?
Cu2 S1 C1 N2 11.6(5) . . . . ?
Cu1 S1 C1 N2 -63.1(4) . . . . ?
Cu2 S1 C1 N1 -170.4(3) . . . . ?
Cu1 S1 C1 N1 114.8(4) . . . . ?
C1 N1 C2 C3 -1.3(5) . . . . ?
C4 N1 C2 C3 175.4(5) . . . . ?
N1 C2 C3 N2 0.4(5) . . . . ?
C1 N2 C3 C2 0.7(5) . . . . ?
C9 N2 C3 C2 -173.4(4) . . . . ?
C6 N3 C5 N4 -0.3(5) . . . . ?
C8 N3 C5 N4 179.2(5) . . . . ?
C6 N3 C5 S2 178.7(4) . . . . ?
C8 N3 C5 S2 -1.8(7) . . . . ?
C7 N4 C5 N3 -0.1(5) . . . . ?
C9 N4 C5 N3 -176.5(4) . . . . ?
C7 N4 C5 S2 -179.1(4) . . . . ?
C9 N4 C5 S2 4.5(7) . . . . ?
Cu1 S2 C5 N3 -103.0(4) . . . . ?
Cu2 S2 C5 N3 178.7(3) . . . . ?
Cu1 S2 C5 N4 75.8(4) . . . . ?
Cu2 S2 C5 N4 -2.5(5) . . . . ?
C5 N3 C6 C7 0.7(6) . . . . ?
C8 N3 C6 C7 -178.8(5) . . . . ?
N3 C6 C7 N4 -0.7(6) . . . . ?
C5 N4 C7 C6 0.5(6) . . . . ?
C9 N4 C7 C6 177.0(5) . . . . ?
C5 N4 C9 N2 -102.7(5) . . . . ?
C7 N4 C9 N2 81.4(6) . . . . ?
C1 N2 C9 N4 105.9(5) . . . . ?
C3 N2 C9 N4 -81.0(5) . . . . ?
C11 N5 C10 N6 -1.2(5) . . . . ?
C13 N5 C10 N6 179.2(4) . . . . ?
C11 N5 C10 S3 177.7(4) . . . . ?
C13 N5 C10 S3 -1.9(7) . . . . ?
C12 N6 C10 N5 1.1(5) . . . . ?
C18 N6 C10 N5 176.5(4) . . . . ?
C12 N6 C10 S3 -177.7(3) . . . . ?
C18 N6 C10 S3 -2.3(7) . . . . ?
Cu1 S3 C10 N5 136.5(4) . . . . ?
Cu1 S3 C10 N6 -44.9(4) . . . . ?
C10 N5 C11 C12 0.8(6) . . . . ?
C13 N5 C11 C12 -179.6(5) . . . . ?
N5 C11 C12 N6 -0.1(5) . . . . ?
C10 N6 C12 C11 -0.7(5) . . . . ?
C18 N6 C12 C11 -176.0(4) . . . . ?
C15 N7 C14 N8 0.6(5) . . . . ?
C17 N7 C14 N8 -178.3(4) . . . . ?
C15 N7 C14 S4 177.3(4) . . . . ?
C17 N7 C14 S4 -1.6(7) . . . . ?
C16 N8 C14 N7 -0.4(5) . . . . ?
C18 N8 C14 N7 179.3(4) . . . . ?
C16 N8 C14 S4 -176.9(4) . . . . ?
C18 N8 C14 S4 2.8(7) . . . . ?
Cu1 S4 C14 N7 154.4(4) . . . . ?
Cu1 S4 C14 N8 -29.7(5) . . . . ?
C14 N7 C15 C16 -0.6(6) . . . . ?
C17 N7 C15 C16 178.3(5) . . . . ?
N7 C15 C16 N8 0.4(6) . . . . ?
C14 N8 C16 C15 0.0(6) . . . . ?
C18 N8 C16 C15 -179.7(4) . . . . ?
C14 N8 C18 N6 -72.2(6) . . . . ?
C16 N8 C18 N6 107.5(5) . . . . ?
C10 N6 C18 N8 123.7(5) . . . . ?
C12 N6 C18 N8 -61.6(6) . . . . ?
C20 N9 C19 N10 0.3(5) . . . . ?
C22 N9 C19 N10 -178.8(4) . . . . ?
C20 N9 C19 S5 178.4(4) . . . . ?
C22 N9 C19 S5 -0.7(7) . . . . ?
C21 N10 C19 N9 0.1(5) . . . . ?
C27 N10 C19 N9 168.7(4) . . . . ?
C21 N10 C19 S5 -178.0(4) . . . . ?
C27 N10 C19 S5 -9.4(7) . . . . ?
Cu2 S5 C19 N9 148.0(4) . . . . ?
Cu2 S5 C19 N10 -34.3(5) . . . . ?
C19 N9 C20 C21 -0.6(6) . . . . ?
C22 N9 C20 C21 178.5(5) . . . . ?
N9 C20 C21 N10 0.6(6) . . . . ?
C19 N10 C21 C20 -0.4(5) . . . . ?
C27 N10 C21 C20 -169.4(4) . . . . ?
C25 N12 C23 N11 -1.0(5) . . . . ?
C27 N12 C23 N11 176.2(4) . . . . ?
C25 N12 C23 S6 -178.8(4) . . . . ?
C27 N12 C23 S6 -1.6(7) . . . . ?
C24 N11 C23 N12 2.1(5) . . . . ?
C26 N11 C23 N12 177.7(4) . . . . ?
C24 N11 C23 S6 -180.0(3) . . . . ?
C26 N11 C23 S6 -4.4(7) . . . . ?
Cu2 S6 C23 N12 -28.5(5) . . . . ?
Cu2 S6 C23 N11 154.1(3) . . . . ?
C23 N11 C24 C25 -2.5(5) . . . . ?
C26 N11 C24 C25 -178.1(5) . . . . ?
N11 C24 C25 N12 1.8(5) . . . . ?
C23 N12 C25 C24 -0.6(6) . . . . ?
C27 N12 C25 C24 -177.8(5) . . . . ?
C19 N10 C27 N12 126.1(4) . . . . ?
C21 N10 C27 N12 -66.9(5) . . . . ?
C23 N12 C27 N10 -70.3(5) . . . . ?
C25 N12 C27 N10 106.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.102

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
####################################################################### 
# 
# 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_cu2[mbise]3
_database_code_depnum_ccdc_archive 'CCDC 1405707'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cu2(BsemMe)3](BF4)2'
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H36 Cu2 N12 Se6, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C29 H39 B2 Cu2 F8 N13 Se6'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      168.15
_chemical_formula_weight         1344.19

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.972(2)
_cell_length_b                   14.325(3)
_cell_length_c                   15.568(3)
_cell_angle_alpha                89.59(2)
_cell_angle_beta                 77.29(3)
_cell_angle_gamma                68.69(3)
_cell_volume                     2418.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    168.15
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.34
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2186
_exptl_absorpt_correction_T_max  0.3795
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9716
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.34
_reflns_number_total             9716
_reflns_number_gt                7376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (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)+(0.0549P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9716
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66947(7) 0.80643(6) 0.23073(5) 0.03386(18) Uani 1 1 d . . .
Cu2 Cu 0.88550(7) 0.69466(5) 0.08670(5) 0.03392(18) Uani 1 1 d . . .
Se1 Se 0.83752(5) 0.86601(4) 0.15687(4) 0.02786(14) Uani 1 1 d . . .
Se2 Se 0.78613(6) 0.61571(4) 0.20843(4) 0.02977(14) Uani 1 1 d . . .
Se3 Se 1.09350(6) 0.57819(4) 0.02950(4) 0.03483(15) Uani 1 1 d . . .
Se4 Se 0.73319(5) 0.75124(4) -0.00167(4) 0.03315(15) Uani 1 1 d . . .
Se5 Se 0.49021(6) 0.85567(5) 0.16807(4) 0.03946(16) Uani 1 1 d . . .
Se6 Se 0.63078(6) 0.87393(5) 0.38184(4) 0.03562(15) Uani 1 1 d . . .
N1 N 0.7924(5) 0.5757(3) 0.3867(3) 0.0339(11) Uani 1 1 d . . .
N2 N 0.9300(4) 0.6404(3) 0.3318(3) 0.0277(10) Uani 1 1 d . . .
N3 N 0.8921(4) 0.9513(3) 0.2997(3) 0.0310(11) Uani 1 1 d . . .
N4 N 0.9743(4) 0.7890(3) 0.2937(3) 0.0276(10) Uani 1 1 d . . .
N5 N 1.2967(4) 0.5640(4) -0.1112(3) 0.0311(11) Uani 1 1 d . . .
N6 N 1.1306(4) 0.6769(3) -0.1334(3) 0.0296(10) Uani 1 1 d . . .
N7 N 0.9355(4) 0.6865(3) -0.1567(3) 0.0274(10) Uani 1 1 d . . .
N8 N 0.7860(4) 0.6404(3) -0.1682(3) 0.0288(10) Uani 1 1 d . . .
N9 N 0.2883(4) 1.0086(4) 0.2873(3) 0.0320(11) Uani 1 1 d . . .
N10 N 0.3540(4) 0.8696(4) 0.3484(3) 0.0327(11) Uani 1 1 d . . .
N11 N 0.4657(5) 0.7674(4) 0.4453(3) 0.0337(11) Uani 1 1 d . . .
N12 N 0.5575(5) 0.7926(4) 0.5439(3) 0.0383(12) Uani 1 1 d . . .
C1 C 0.8394(5) 0.6123(4) 0.3128(4) 0.0291(12) Uani 1 1 d . . .
C2 C 0.6954(6) 0.5363(5) 0.3961(5) 0.0424(15) Uani 1 1 d . . .
H2A H 0.6316 0.5790 0.3696 0.064 Uiso 1 1 calc R . .
H2B H 0.6616 0.5339 0.4576 0.064 Uiso 1 1 calc R . .
H2C H 0.7284 0.4697 0.3671 0.064 Uiso 1 1 calc R . .
C3 C 0.8533(6) 0.5818(5) 0.4517(4) 0.0394(15) Uani 1 1 d . . .
H3A H 0.8378 0.5621 0.5087 0.047 Uiso 1 1 calc R . .
C4 C 0.9382(6) 0.6212(5) 0.4179(4) 0.0396(15) Uani 1 1 d . . .
H4A H 0.9923 0.6332 0.4469 0.047 Uiso 1 1 calc R . .
C5 C 1.0063(5) 0.6825(4) 0.2720(4) 0.0314(13) Uani 1 1 d . . .
H5A H 0.9983 0.6729 0.2124 0.038 Uiso 1 1 calc R . .
H5B H 1.0919 0.6466 0.2735 0.038 Uiso 1 1 calc R . .
C6 C 0.9041(5) 0.8667(4) 0.2554(4) 0.0267(11) Uani 1 1 d . . .
C7 C 0.8176(6) 1.0527(4) 0.2837(5) 0.0433(16) Uani 1 1 d . . .
H7A H 0.8561 1.0705 0.2286 0.065 Uiso 1 1 calc R . .
H7B H 0.8105 1.0990 0.3307 0.065 Uiso 1 1 calc R . .
H7C H 0.7370 1.0555 0.2813 0.065 Uiso 1 1 calc R . .
C8 C 0.9558(6) 0.9261(4) 0.3653(4) 0.0344(13) Uani 1 1 d . . .
H8A H 0.9617 0.9711 0.4051 0.041 Uiso 1 1 calc R . .
C9 C 1.0074(6) 0.8265(4) 0.3623(4) 0.0337(13) Uani 1 1 d . . .
H9A H 1.0561 0.7892 0.3989 0.040 Uiso 1 1 calc R . .
C10 C 1.1762(5) 0.6087(4) -0.0753(4) 0.0274(12) Uani 1 1 d . . .
C11 C 1.3837(6) 0.4823(5) -0.0747(5) 0.0419(15) Uani 1 1 d . . .
H11A H 1.3910 0.5065 -0.0197 0.063 Uiso 1 1 calc R . .
H11B H 1.4629 0.4587 -0.1155 0.063 Uiso 1 1 calc R . .
H11C H 1.3544 0.4282 -0.0650 0.063 Uiso 1 1 calc R . .
C12 C 1.3283(6) 0.6032(5) -0.1903(4) 0.0386(14) Uani 1 1 d . . .
H12A H 1.4069 0.5839 -0.2271 0.046 Uiso 1 1 calc R . .
C13 C 1.2268(6) 0.6733(5) -0.2045(4) 0.0383(14) Uani 1 1 d . . .
H13A H 1.2209 0.7125 -0.2524 0.046 Uiso 1 1 calc R . .
C14 C 1.0020(5) 0.7413(4) -0.1245(4) 0.0300(12) Uani 1 1 d . . .
H14A H 0.9972 0.7995 -0.1580 0.036 Uiso 1 1 calc R . .
H14B H 0.9640 0.7649 -0.0629 0.036 Uiso 1 1 calc R . .
C15 C 0.9676(5) 0.6365(4) -0.2400(4) 0.0308(12) Uani 1 1 d . . .
H15A H 1.0389 0.6261 -0.2835 0.037 Uiso 1 1 calc R . .
C16 C 0.8755(5) 0.6062(4) -0.2450(4) 0.0317(12) Uani 1 1 d . . .
H16A H 0.8727 0.5686 -0.2924 0.038 Uiso 1 1 calc R . .
C17 C 0.6727(6) 0.6216(5) -0.1483(4) 0.0391(15) Uani 1 1 d . . .
H17A H 0.6193 0.6612 -0.0953 0.059 Uiso 1 1 calc R . .
H17B H 0.6908 0.5516 -0.1400 0.059 Uiso 1 1 calc R . .
H17C H 0.6326 0.6394 -0.1964 0.059 Uiso 1 1 calc R . .
C18 C 0.8230(5) 0.6885(4) -0.1122(4) 0.0273(12) Uani 1 1 d . . .
C19 C 0.3735(5) 0.9135(4) 0.2731(4) 0.0300(12) Uani 1 1 d . . .
C20 C 0.2744(6) 1.0848(5) 0.2229(5) 0.0450(16) Uani 1 1 d . . .
H20A H 0.3499 1.0965 0.2049 0.068 Uiso 1 1 calc R . .
H20B H 0.2088 1.1463 0.2493 0.068 Uiso 1 1 calc R . .
H20C H 0.2555 1.0615 0.1723 0.068 Uiso 1 1 calc R . .
C21 C 0.2190(6) 1.0248(5) 0.3712(5) 0.0439(16) Uani 1 1 d . . .
H21A H 0.1561 1.0846 0.3969 0.053 Uiso 1 1 calc R . .
C22 C 0.2577(5) 0.9379(5) 0.4108(4) 0.0362(14) Uani 1 1 d . . .
H22A H 0.2262 0.9264 0.4683 0.043 Uiso 1 1 calc R . .
C23 C 0.4251(6) 0.7687(4) 0.3632(4) 0.0337(13) Uani 1 1 d . . .
H23A H 0.4964 0.7406 0.3142 0.040 Uiso 1 1 calc R . .
H23B H 0.3756 0.7276 0.3666 0.040 Uiso 1 1 calc R . .
C24 C 0.4241(6) 0.7277(5) 0.5209(4) 0.0380(14) Uani 1 1 d . . .
H24A H 0.3676 0.6960 0.5283 0.046 Uiso 1 1 calc R . .
C25 C 0.4808(7) 0.7434(5) 0.5825(4) 0.0444(16) Uani 1 1 d . . .
H25A H 0.4703 0.7247 0.6402 0.053 Uiso 1 1 calc R . .
C26 C 0.6315(7) 0.8277(6) 0.5873(5) 0.055(2) Uani 1 1 d . . .
H26A H 0.7025 0.8284 0.5447 0.082 Uiso 1 1 calc R . .
H26B H 0.6577 0.7836 0.6318 0.082 Uiso 1 1 calc R . .
H26C H 0.5835 0.8944 0.6144 0.082 Uiso 1 1 calc R . .
C27 C 0.5482(5) 0.8072(4) 0.4593(4) 0.0330(13) Uani 1 1 d . . .
B1 B 0.9286(6) 0.2255(5) 0.4040(5) 0.0298(14) Uani 1 1 d . . .
B2 B 0.3249(7) 0.5453(5) 0.3458(5) 0.0347(15) Uani 1 1 d . . .
F1 F 0.9021(4) 0.1575(3) 0.4604(2) 0.0452(9) Uani 1 1 d . . .
F2 F 0.8232(4) 0.3047(3) 0.4007(3) 0.0618(12) Uani 1 1 d . . .
F3 F 1.0110(4) 0.2576(3) 0.4322(3) 0.0495(10) Uani 1 1 d . . .
F4 F 0.9815(3) 0.1788(3) 0.3190(2) 0.0407(8) Uani 1 1 d . . .
F5 F 0.2777(6) 0.4728(4) 0.3590(3) 0.092(2) Uani 1 1 d . . .
F6 F 0.3636(6) 0.5548(5) 0.2582(3) 0.097(2) Uani 1 1 d . . .
F7 F 0.4187(5) 0.5311(4) 0.3858(4) 0.094(2) Uani 1 1 d . . .
F8 F 0.2361(5) 0.6357(4) 0.3803(5) 0.114(2) Uani 1 1 d . . .
C29 C 0.5789(7) 0.1216(6) 0.1350(5) 0.0476(17) Uani 1 1 d . . .
N13 N 0.5603(7) 0.1679(6) 0.1999(5) 0.071(2) Uani 1 1 d . . .
C28 C 0.5969(7) 0.0635(5) 0.0558(4) 0.0504(18) Uani 1 1 d . . .
H28A H 0.6005 -0.0028 0.0694 0.076 Uiso 1 1 calc R . .
H28B H 0.6728 0.0592 0.0162 0.076 Uiso 1 1 calc R . .
H28C H 0.5297 0.0950 0.0282 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Se5 2.4221(11) . ?
Cu1 Se6 2.4315(12) . ?
Cu1 Se1 2.5128(12) . ?
Cu1 Se2 2.5617(13) . ?
Cu1 Cu2 2.9616(18) . ?
Cu2 Se3 2.4091(15) . ?
Cu2 Se4 2.4267(11) . ?
Cu2 Se2 2.4981(12) . ?
Cu2 Se1 2.5073(12) . ?
Se1 C6 1.879(5) . ?
Se2 C1 1.866(5) . ?
Se3 C10 1.851(6) . ?
Se4 C18 1.852(6) . ?
Se5 C19 1.867(6) . ?
Se6 C27 1.868(6) . ?
N1 C1 1.355(7) . ?
N1 C3 1.391(7) . ?
N1 C2 1.446(8) . ?
N2 C1 1.373(7) . ?
N2 C4 1.383(7) . ?
N2 C5 1.444(7) . ?
N3 C6 1.344(7) . ?
N3 C8 1.376(7) . ?
N3 C7 1.455(7) . ?
N4 C6 1.354(7) . ?
N4 C9 1.391(6) . ?
N4 C5 1.453(7) . ?
N5 C10 1.334(7) . ?
N5 C12 1.385(8) . ?
N5 C11 1.464(7) . ?
N6 C10 1.374(6) . ?
N6 C13 1.397(8) . ?
N6 C14 1.455(7) . ?
N7 C18 1.362(7) . ?
N7 C15 1.391(7) . ?
N7 C14 1.463(6) . ?
N8 C18 1.354(6) . ?
N8 C16 1.372(7) . ?
N8 C17 1.445(7) . ?
N9 C21 1.354(8) . ?
N9 C19 1.357(7) . ?
N9 C20 1.467(7) . ?
N10 C19 1.340(8) . ?
N10 C22 1.390(8) . ?
N10 C23 1.434(7) . ?
N11 C27 1.362(7) . ?
N11 C24 1.377(8) . ?
N11 C23 1.461(6) . ?
N12 C27 1.354(7) . ?
N12 C25 1.386(8) . ?
N12 C26 1.445(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.343(9) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.329(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.327(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.341(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.357(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.354(9) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B1 F2 1.367(7) . ?
B1 F3 1.378(7) . ?
B1 F1 1.381(7) . ?
B1 F4 1.392(8) . ?
B2 F5 1.347(8) . ?
B2 F7 1.354(8) . ?
B2 F8 1.361(9) . ?
B2 F6 1.363(9) . ?
C29 N13 1.146(9) . ?
C29 C28 1.423(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
Se5 Cu1 Se6 115.10(5) . . ?
Se5 Cu1 Se1 115.76(4) . . ?
Se6 Cu1 Se1 100.21(4) . . ?
Se5 Cu1 Se2 110.93(4) . . ?
Se6 Cu1 Se2 113.12(5) . . ?
Se1 Cu1 Se2 100.50(4) . . ?
Se5 Cu1 Cu2 106.84(4) . . ?
Se6 Cu1 Cu2 137.61(4) . . ?
Se1 Cu1 Cu2 53.76(3) . . ?
Se2 Cu1 Cu2 53.18(4) . . ?
Se3 Cu2 Se4 123.36(4) . . ?
Se3 Cu2 Se2 107.50(4) . . ?
Se4 Cu2 Se2 102.71(4) . . ?
Se3 Cu2 Se1 122.52(4) . . ?
Se4 Cu2 Se1 95.13(4) . . ?
Se2 Cu2 Se1 102.43(4) . . ?
Se3 Cu2 Cu1 153.65(4) . . ?
Se4 Cu2 Cu1 82.10(4) . . ?
Se2 Cu2 Cu1 55.18(3) . . ?
Se1 Cu2 Cu1 53.93(4) . . ?
C6 Se1 Cu2 114.79(17) . . ?
C6 Se1 Cu1 97.19(17) . . ?
Cu2 Se1 Cu1 72.31(4) . . ?
C1 Se2 Cu2 114.89(18) . . ?
C1 Se2 Cu1 92.64(17) . . ?
Cu2 Se2 Cu1 71.64(4) . . ?
C10 Se3 Cu2 115.42(17) . . ?
C18 Se4 Cu2 102.27(16) . . ?
C19 Se5 Cu1 96.51(16) . . ?
C27 Se6 Cu1 109.85(18) . . ?
C1 N1 C3 108.8(5) . . ?
C1 N1 C2 125.5(5) . . ?
C3 N1 C2 125.8(5) . . ?
C1 N2 C4 109.3(5) . . ?
C1 N2 C5 126.1(4) . . ?
C4 N2 C5 124.6(5) . . ?
C6 N3 C8 109.0(5) . . ?
C6 N3 C7 125.2(5) . . ?
C8 N3 C7 125.8(5) . . ?
C6 N4 C9 109.2(4) . . ?
C6 N4 C5 126.9(4) . . ?
C9 N4 C5 123.8(4) . . ?
C10 N5 C12 110.5(5) . . ?
C10 N5 C11 125.5(5) . . ?
C12 N5 C11 124.0(5) . . ?
C10 N6 C13 109.4(5) . . ?
C10 N6 C14 125.9(5) . . ?
C13 N6 C14 124.7(5) . . ?
C18 N7 C15 109.9(4) . . ?
C18 N7 C14 123.6(5) . . ?
C15 N7 C14 126.0(5) . . ?
C18 N8 C16 110.0(5) . . ?
C18 N8 C17 125.3(5) . . ?
C16 N8 C17 124.6(5) . . ?
C21 N9 C19 110.2(5) . . ?
C21 N9 C20 124.3(5) . . ?
C19 N9 C20 125.5(6) . . ?
C19 N10 C22 109.8(5) . . ?
C19 N10 C23 125.0(5) . . ?
C22 N10 C23 125.2(5) . . ?
C27 N11 C24 109.6(5) . . ?
C27 N11 C23 125.3(5) . . ?
C24 N11 C23 125.1(5) . . ?
C27 N12 C25 109.3(5) . . ?
C27 N12 C26 124.7(6) . . ?
C25 N12 C26 125.9(6) . . ?
N1 C1 N2 106.5(5) . . ?
N1 C1 Se2 123.0(4) . . ?
N2 C1 Se2 130.4(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.3(5) . . ?
C4 C3 H3A 125.9 . . ?
N1 C3 H3A 125.9 . . ?
C3 C4 N2 107.1(5) . . ?
C3 C4 H4A 126.4 . . ?
N2 C4 H4A 126.4 . . ?
N2 C5 N4 112.9(5) . . ?
N2 C5 H5A 109.0 . . ?
N4 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N3 C6 N4 106.7(4) . . ?
N3 C6 Se1 123.4(4) . . ?
N4 C6 Se1 129.9(4) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N3 108.6(5) . . ?
C9 C8 H8A 125.7 . . ?
N3 C8 H8A 125.7 . . ?
C8 C9 N4 106.5(5) . . ?
C8 C9 H9A 126.7 . . ?
N4 C9 H9A 126.7 . . ?
N5 C10 N6 105.5(5) . . ?
N5 C10 Se3 125.2(4) . . ?
N6 C10 Se3 129.3(4) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 107.9(6) . . ?
C13 C12 H12A 126.0 . . ?
N5 C12 H12A 126.0 . . ?
C12 C13 N6 106.7(6) . . ?
C12 C13 H13A 126.6 . . ?
N6 C13 H13A 126.6 . . ?
N6 C14 N7 110.5(4) . . ?
N6 C14 H14A 109.6 . . ?
N7 C14 H14A 109.6 . . ?
N6 C14 H14B 109.6 . . ?
N7 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 N7 106.4(5) . . ?
C16 C15 H15A 126.8 . . ?
N7 C15 H15A 126.8 . . ?
C15 C16 N8 108.1(5) . . ?
C15 C16 H16A 125.9 . . ?
N8 C16 H16A 125.9 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 N7 105.5(5) . . ?
N8 C18 Se4 126.6(4) . . ?
N7 C18 Se4 127.8(4) . . ?
N10 C19 N9 106.1(5) . . ?
N10 C19 Se5 127.5(4) . . ?
N9 C19 Se5 126.3(4) . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 107.6(6) . . ?
N9 C21 H21A 126.2 . . ?
C22 C21 H21A 126.2 . . ?
C21 C22 N10 106.2(6) . . ?
C21 C22 H22A 126.9 . . ?
N10 C22 H22A 126.9 . . ?
N10 C23 N11 110.2(5) . . ?
N10 C23 H23A 109.6 . . ?
N11 C23 H23A 109.6 . . ?
N10 C23 H23B 109.6 . . ?
N11 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 N11 107.2(6) . . ?
C25 C24 H24A 126.4 . . ?
N11 C24 H24A 126.4 . . ?
C24 C25 N12 107.4(5) . . ?
C24 C25 H25A 126.3 . . ?
N12 C25 H25A 126.3 . . ?
N12 C26 H26A 109.5 . . ?
N12 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N12 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N12 C27 N11 106.5(5) . . ?
N12 C27 Se6 124.9(4) . . ?
N11 C27 Se6 128.6(4) . . ?
F2 B1 F3 111.2(5) . . ?
F2 B1 F1 110.6(6) . . ?
F3 B1 F1 109.0(5) . . ?
F2 B1 F4 107.5(5) . . ?
F3 B1 F4 109.2(5) . . ?
F1 B1 F4 109.3(5) . . ?
F5 B2 F7 112.9(6) . . ?
F5 B2 F8 109.6(7) . . ?
F7 B2 F8 106.5(6) . . ?
F5 B2 F6 111.9(6) . . ?
F7 B2 F6 109.3(7) . . ?
F8 B2 F6 106.4(7) . . ?
N13 C29 C28 177.5(9) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.127

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 0.000 0.000 0.000 274 47 ' '
_platon_squeeze_details          
;

_iucr_refine_instructions_details; TITL DImSeCuMbise2 in P-1
CELL 0.71073   8.1987  11.1985  12.9353  65.676  84.174  77.755
ZERR    1.00   0.0016   0.0022   0.0026   0.030   0.030   0.030
LATT 1
SFAC C  H  B  N  F  Cu Se S
UNIT 28 40 2 12 8 2 4 2
L.S. 4
BOND $H
HTAB
ACTA
FMAP 2
PLAN 20
WGHT    0.0518      0.4105 
FVAR       0.21569
CU1   6    0.083544    0.881012    0.074534    11.00000    0.03356    0.02183 =
         0.02850   -0.01226    0.00184   -0.00576
SE1   7    0.180688    1.100191    0.016858    11.00000    0.02591    0.02136 =
         0.02696   -0.01230    0.00325   -0.00837
SE2   7    0.326911    0.723220    0.058606    11.00000    0.02904    0.02729 =
         0.03491   -0.01805   -0.00782    0.00029
S1    8   -0.034296    0.834320    0.256795    11.00000    0.04256    0.02049 =
         0.02867   -0.01150    0.00817   -0.00991
N1    4    0.153601    0.583642    0.359871    11.00000    0.02158    0.03110 =
         0.02608   -0.01254    0.00103   -0.00600
N2    4   -0.100679    0.583032    0.329506    11.00000    0.01845    0.02153 =
         0.02240   -0.00850    0.00254   -0.00707
N3    4    0.037968    1.124776    0.225178    11.00000    0.02077    0.02273 =
         0.03155   -0.01669   -0.00066   -0.00348
N4    4    0.302604    1.047338    0.235362    11.00000    0.02193    0.02066 =
         0.03071   -0.00851   -0.00704   -0.00251
N5    4    0.262334    0.501207    0.023212    11.00000    0.02898    0.02002 =
         0.02604   -0.00960    0.00171   -0.00166
N6    4    0.167212    0.688666   -0.113488    11.00000    0.02916    0.01728 =
         0.02631   -0.01380    0.00099   -0.00444
C1    1    0.006676    0.665278    0.314962    11.00000    0.02358    0.02434 =
         0.01735   -0.01004    0.00391   -0.00861
C2    1    0.300889    0.632618    0.368490    11.00000    0.01796    0.06306 =
         0.03612   -0.01886   -0.00059   -0.01139
AFIX 137
H2A   2    0.266711    0.712635    0.381779    11.00000   -1.50000
H2B   2    0.364913    0.651434    0.299072    11.00000   -1.50000
H2C   2    0.367923    0.566002    0.430289    11.00000   -1.50000
AFIX   0
C3    1    0.136364    0.452508    0.401869    11.00000    0.03083    0.03049 =
         0.02085   -0.00857    0.00584    0.00367
AFIX  43
H3A   2    0.218799    0.378239    0.436415    11.00000   -1.20000
AFIX   0
C4    1   -0.021039    0.451492    0.383839    11.00000    0.03975    0.01680 =
         0.02662   -0.00930    0.00497   -0.00635
AFIX  43
H4A   2   -0.068398    0.376297    0.404053    11.00000   -1.20000
AFIX   0
C5    1   -0.275408    0.628892    0.298715    11.00000    0.01868    0.04695 =
         0.03903   -0.02064    0.00060   -0.00750
AFIX 137
H5A   2   -0.284352    0.693115    0.221465    11.00000   -1.50000
H5B   2   -0.333949    0.669442    0.347735    11.00000   -1.50000
H5C   2   -0.323403    0.554429    0.306594    11.00000   -1.50000
AFIX   0
C6    1    0.171144    1.091022    0.166009    11.00000    0.02686    0.01640 =
         0.03089   -0.01345    0.00181   -0.00758
C7    1   -0.131974    1.168274    0.186863    11.00000    0.02088    0.02042 =
         0.02607   -0.01035    0.00187   -0.00500
AFIX  23
H7A   2   -0.207289    1.150417    0.252097    11.00000   -1.20000
H7B   2   -0.152045    1.117860    0.145367    11.00000   -1.20000
AFIX   0
C8    1    0.085507    1.102736    0.331673    11.00000    0.03275    0.02465 =
         0.02498   -0.01061   -0.00603   -0.00221
AFIX  43
H8A   2    0.016753    1.118344    0.388311    11.00000   -1.20000
AFIX   0
C9    1    0.249547    1.054594    0.337759    11.00000    0.03165    0.02730 =
         0.02829   -0.01091   -0.00703   -0.00690
AFIX  43
H9A   2    0.316183    1.030283    0.399921    11.00000   -1.20000
AFIX   0
C10   1    0.472519    0.996926    0.206939    11.00000    0.01910    0.02956 =
         0.04446   -0.01154   -0.00069   -0.00104
AFIX 137
H10A  2    0.471560    0.927662    0.181605    11.00000   -1.50000
H10B  2    0.540786    0.961666    0.272836    11.00000   -1.50000
H10C  2    0.517030    1.068276    0.147672    11.00000   -1.50000
AFIX   0
C11   1    0.245586    0.635141   -0.013242    11.00000    0.01819    0.02810 =
         0.03201   -0.01990    0.00553   -0.00024
C12   1    0.335784    0.401543    0.129643    11.00000    0.03893    0.02160 =
         0.02903   -0.00837   -0.00157    0.00101
AFIX 137
H12A  2    0.390361    0.443372    0.164208    11.00000   -1.50000
H12B  2    0.415785    0.333890    0.115058    11.00000   -1.50000
H12C  2    0.249623    0.361671    0.179817    11.00000   -1.50000
AFIX   0
C13   1    0.193403    0.473046   -0.056409    11.00000    0.03982    0.02530 =
         0.03477   -0.01917    0.00442   -0.00844
AFIX  43
H13A  2    0.188671    0.388475   -0.051130    11.00000   -1.20000
AFIX   0
C14   1    0.135512    0.587983   -0.141296    11.00000    0.03157    0.02918 =
         0.03462   -0.02163   -0.00618   -0.00406
AFIX  43
H14A  2    0.084076    0.599015   -0.206322    11.00000   -1.20000
AFIX   0
B1    3    0.415412    0.754868    0.587224    11.00000    0.02456    0.03132 =
         0.03372   -0.01800    0.00823   -0.00729
F1    5    0.244756    0.776127    0.568712    11.00000    0.02313    0.05829 =
         0.06035   -0.02739    0.00093   -0.00534
F2    5    0.505256    0.774757    0.489006    11.00000    0.03709    0.07287 =
         0.04255   -0.01958    0.01150   -0.00271
F3    5    0.462230    0.624013    0.660215    11.00000    0.06096    0.05551 =
         0.06616    0.01308   -0.01066   -0.00335
F4    5    0.441113    0.836342    0.634430    11.00000    0.06825    0.13730 =
         0.15410   -0.12603    0.04946   -0.06736
 
HKLF 4
 
REM  DImSeCuMbise2 in P-1
REM R1 =  0.0455 for   3164 Fo > 4sig(Fo)  and  0.0658 for all   4221 data
REM    266 parameters refined using      0 restraints
 
END  
     
WGHT      0.0518      0.4105 
REM Highest difference peak  1.097,  deepest hole -0.778,  1-sigma level  0.135
Q1    1   0.2310  0.5036  0.1172  11.00000  0.05    1.10
Q2    1  -0.4059  0.7087  0.1449  11.00000  0.05    1.00
Q3    1   0.5766  1.0556 -0.0034  11.00000  0.05    0.89
Q4    1   0.0604  0.7458 -0.0307  11.00000  0.05    0.84
Q5    1   0.3042  1.0767 -0.0856  11.00000  0.05    0.68
Q6    1   0.0395  0.4743 -0.0226  11.00000  0.05    0.65
Q7    1   0.4516  0.8096  0.6733  11.00000  0.05    0.65
Q8    1   0.5048  0.7019  0.6647  11.00000  0.05    0.65
Q9    1   0.1757  0.4483 -0.1210  11.00000  0.05    0.62
Q10   1   0.1557  1.1208  0.1013  11.00000  0.05    0.61
Q11   1   0.3272  0.3306  0.1195  11.00000  0.05    0.54
Q12   1  -0.2916  0.8577  0.1672  11.00000  0.05    0.54
Q13   1   0.7391  0.9955  0.2613  11.00000  0.05    0.53
Q14   1  -0.0021  0.8971  0.0008  11.00000  0.05    0.52
Q15   1  -0.3786  0.6164  0.2309  11.00000  0.05    0.47
Q16   1   0.2933  0.3651  0.0001  11.00000  0.05    0.47
Q17   1  -0.1801  1.2011  0.2209  11.00000  0.05    0.47
Q18   1   0.2275  0.8352  0.3585  11.00000  0.05    0.46
Q19   1   0.4272  1.0989  0.1027  11.00000  0.05    0.45
Q20   1   0.3609  0.8821  0.5967  11.00000  0.05    0.44
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
####################################################################### 
# 
# 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_cuebit
_database_code_depnum_ccdc_archive 'CCDC 1405708'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cu2(BmeMe)3](BF4)2'
_chemical_name_common            ?
_chemical_formula_moiety         "C30 H42 Cu2 N12 S6''2 (B F4)"
_chemical_formula_sum            'C30 H42 B2 Cu2 F8 N12 S6'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      168.15
_chemical_formula_weight         1063.82

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   10.370(2)
_cell_length_b                   10.700(2)
_cell_length_c                   10.810(2)
_cell_angle_alpha                98.29(3)
_cell_angle_beta                 116.81(3)
_cell_angle_gamma                91.25(3)
_cell_volume                     1054.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    168.15
_cell_measurement_reflns_used    9129
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.29
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             542
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            9129
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         26.29
_reflns_number_total             4210
_reflns_number_gt                3066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (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)+(0.0769P)²+1.6712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4210
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00438(7) 0.41483(6) 0.14069(6) 0.0381(2) Uani 1 1 d . . .
S2 S 0.17730(13) 0.49073(11) 0.02094(12) 0.0292(3) Uani 1 1 d . . .
S1 S -0.01125(13) 0.19639(10) 0.10415(12) 0.0308(3) Uani 1 1 d . . .
S3 S 0.13921(12) 0.51060(10) 0.37019(12) 0.0284(3) Uani 1 1 d . . .
N5 N 0.3639(4) 0.3600(4) 0.4392(4) 0.0264(8) Uani 1 1 d . . .
N2 N 0.0894(4) 0.1256(3) -0.0861(4) 0.0290(8) Uani 1 1 d . . .
N4 N 0.3148(4) 0.4385(4) -0.1450(4) 0.0319(8) Uani 1 1 d . . .
N6 N 0.1804(4) 0.2778(4) 0.4559(4) 0.0285(8) Uani 1 1 d . . .
N3 N 0.3397(4) 0.3024(4) -0.0087(4) 0.0318(8) Uani 1 1 d . . .
C11 C 0.2278(5) 0.3804(4) 0.4232(4) 0.0246(8) Uani 1 1 d . . .
N1 N -0.1316(4) 0.1675(4) -0.1847(4) 0.0331(9) Uani 1 1 d . . .
C10 C 0.2762(5) 0.4101(4) -0.0483(5) 0.0265(9) Uani 1 1 d . . .
C1 C -0.0190(5) 0.1625(4) -0.0597(4) 0.0262(9) Uani 1 1 d . . .
C6 C 0.3255(5) 0.2337(4) 0.0914(5) 0.0333(10) Uani 1 1 d . . .
H6A H 0.2803 0.2848 0.1398 0.040 Uiso 1 1 calc R . .
H6B H 0.4213 0.2200 0.1612 0.040 Uiso 1 1 calc R . .
C12 C 0.4619(5) 0.4527(5) 0.4294(4) 0.0297(10) Uani 1 1 d . . .
H12A H 0.4079 0.4982 0.3532 0.036 Uiso 1 1 calc R . .
H12B H 0.5340 0.4100 0.4098 0.036 Uiso 1 1 calc R . .
C15 C 0.0377(6) 0.2568(5) 0.4501(6) 0.0397(12) Uani 1 1 d . . .
H15A H 0.0203 0.3299 0.5012 0.060 Uiso 1 1 calc R . .
H15B H 0.0351 0.1838 0.4915 0.060 Uiso 1 1 calc R . .
H15C H -0.0359 0.2427 0.3538 0.060 Uiso 1 1 calc R . .
C13 C 0.3978(5) 0.2416(5) 0.4771(5) 0.0330(10) Uani 1 1 d . . .
H13A H 0.4829 0.2045 0.4926 0.040 Uiso 1 1 calc R . .
C14 C 0.2841(6) 0.1912(5) 0.4870(5) 0.0359(11) Uani 1 1 d . . .
H14A H 0.2759 0.1122 0.5105 0.043 Uiso 1 1 calc R . .
C9 C 0.2772(6) 0.5517(5) -0.2132(6) 0.0416(12) Uani 1 1 d . . .
H9A H 0.2768 0.6220 -0.1473 0.062 Uiso 1 1 calc R . .
H9B H 0.1828 0.5345 -0.2930 0.062 Uiso 1 1 calc R . .
H9C H 0.3477 0.5722 -0.2437 0.062 Uiso 1 1 calc R . .
C4 C 0.0451(7) 0.1089(5) -0.2291(6) 0.0429(12) Uani 1 1 d . . .
H4A H 0.1007 0.0838 -0.2742 0.051 Uiso 1 1 calc R . .
C5 C 0.2354(5) 0.1064(4) 0.0213(6) 0.0361(11) Uani 1 1 d . . .
H5A H 0.2829 0.0528 -0.0225 0.043 Uiso 1 1 calc R . .
H5B H 0.2271 0.0644 0.0914 0.043 Uiso 1 1 calc R . .
C3 C -0.0924(7) 0.1357(5) -0.2901(5) 0.0434(13) Uani 1 1 d . . .
H3A H -0.1508 0.1334 -0.3859 0.052 Uiso 1 1 calc R . .
C2 C -0.2783(6) 0.1969(5) -0.2088(6) 0.0465(13) Uani 1 1 d . . .
H2A H -0.2799 0.2171 -0.1201 0.070 Uiso 1 1 calc R . .
H2B H -0.3467 0.1246 -0.2650 0.070 Uiso 1 1 calc R . .
H2C H -0.3040 0.2681 -0.2570 0.070 Uiso 1 1 calc R . .
C8 C 0.4020(6) 0.3516(5) -0.1660(6) 0.0417(12) Uani 1 1 d . . .
H8A H 0.4429 0.3522 -0.2267 0.050 Uiso 1 1 calc R . .
C7 C 0.4170(6) 0.2655(5) -0.0822(6) 0.0430(12) Uani 1 1 d . . .
H7A H 0.4690 0.1950 -0.0750 0.052 Uiso 1 1 calc R . .
F1 F 0.7798(3) 0.0335(3) 0.3722(3) 0.0394(7) Uani 1 1 d . . .
F2 F 0.6607(5) 0.2101(4) 0.3541(5) 0.0796(14) Uani 1 1 d . . .
B1 B 0.6493(6) 0.0861(5) 0.3026(6) 0.0326(11) Uani 1 1 d . . .
F4 F 0.5493(6) 0.0294(6) 0.3257(11) 0.173(4) Uani 1 1 d . . .
F3 F 0.6091(9) 0.0682(8) 0.1682(5) 0.179(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.2880(16) . ?
Cu1 S2 2.2905(16) 2_565 ?
Cu1 S1 2.3032(14) . ?
Cu1 S2 2.8078(14) . ?
S2 C10 1.703(4) . ?
S2 Cu1 2.2905(16) 2_565 ?
S1 C1 1.720(4) . ?
S3 C11 1.710(5) . ?
N5 C11 1.370(6) . ?
N5 C13 1.392(6) . ?
N5 C12 1.453(6) . ?
N2 C1 1.334(6) . ?
N2 C4 1.381(6) . ?
N2 C5 1.476(6) . ?
N4 C10 1.345(6) . ?
N4 C8 1.376(6) . ?
N4 C9 1.478(6) . ?
N6 C11 1.348(6) . ?
N6 C14 1.391(6) . ?
N6 C15 1.464(6) . ?
N3 C10 1.367(6) . ?
N3 C7 1.388(6) . ?
N3 C6 1.450(6) . ?
N1 C1 1.339(6) . ?
N1 C3 1.376(6) . ?
N1 C2 1.472(7) . ?
C6 C5 1.520(7) . ?
C12 C12 1.552(8) 2_666 ?
C13 C14 1.340(7) . ?
C4 C3 1.332(8) . ?
C8 C7 1.346(8) . ?
F1 B1 1.397(6) . ?
F2 B1 1.344(6) . ?
B1 F3 1.300(7) . ?
B1 F4 1.325(8) . ?

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
S3 Cu1 S2 122.49(5) . 2_565 ?
S3 Cu1 S1 114.70(6) . . ?
S2 Cu1 S1 117.71(6) 2_565 . ?
S3 Cu1 S2 101.01(5) . . ?
S2 Cu1 S2 86.40(5) 2_565 . ?
S1 Cu1 S2 105.69(5) . . ?
C10 S2 Cu1 112.45(16) . 2_565 ?
C10 S2 Cu1 132.88(16) . . ?
Cu1 S2 Cu1 93.60(5) 2_565 . ?
C1 S1 Cu1 101.55(15) . . ?
C11 S3 Cu1 94.78(15) . . ?
C11 N5 C13 109.6(4) . . ?
C11 N5 C12 124.8(4) . . ?
C13 N5 C12 125.4(4) . . ?
C1 N2 C4 109.8(4) . . ?
C1 N2 C5 125.1(4) . . ?
C4 N2 C5 125.0(4) . . ?
C10 N4 C8 110.8(4) . . ?
C10 N4 C9 125.0(4) . . ?
C8 N4 C9 124.2(4) . . ?
C11 N6 C14 109.5(4) . . ?
C11 N6 C15 125.2(4) . . ?
C14 N6 C15 125.1(4) . . ?
C10 N3 C7 109.8(4) . . ?
C10 N3 C6 125.5(4) . . ?
C7 N3 C6 124.7(4) . . ?
N6 C11 N5 106.1(4) . . ?
N6 C11 S3 128.4(3) . . ?
N5 C11 S3 125.6(3) . . ?
C1 N1 C3 109.9(4) . . ?
C1 N1 C2 125.9(4) . . ?
C3 N1 C2 124.2(4) . . ?
N4 C10 N3 105.3(4) . . ?
N4 C10 S2 129.4(4) . . ?
N3 C10 S2 125.2(3) . . ?
N2 C1 N1 106.3(4) . . ?
N2 C1 S1 125.7(3) . . ?
N1 C1 S1 128.0(4) . . ?
N3 C6 C5 112.3(4) . . ?
N5 C12 C12 109.2(4) . 2_666 ?
C14 C13 N5 106.7(4) . . ?
C13 C14 N6 108.0(4) . . ?
C3 C4 N2 107.0(5) . . ?
N2 C5 C6 109.9(4) . . ?
C4 C3 N1 107.0(5) . . ?
C7 C8 N4 107.3(4) . . ?
C8 C7 N3 106.8(5) . . ?
F3 B1 F4 109.6(8) . . ?
F3 B1 F2 110.9(6) . . ?
F4 B1 F2 106.6(6) . . ?
F3 B1 F1 109.9(5) . . ?
F4 B1 F1 108.4(5) . . ?
F2 B1 F1 111.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.29
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.105

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
####################################################################### 
# 
# 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_dimsecumbise2
_database_code_depnum_ccdc_archive 'CCDC 1405709'

_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(dmit)Cu(μ-BsemMe)2Cu(dmit)](BF4)2'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H40 Cu2 N12 S2 Se4, 2(B F4)'
_chemical_formula_sum            'C28 H40 B2 Cu2 F8 N12 S2 Se4'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173.15
_chemical_formula_weight         1225.38

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1987(16)
_cell_length_b                   11.198(2)
_cell_length_c                   12.935(3)
_cell_angle_alpha                65.68(3)
_cell_angle_beta                 84.17(3)
_cell_angle_gamma                77.75(3)
_cell_volume                     1057.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.15
_cell_measurement_reflns_used    8161
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.35
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    4.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8161
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.35
_reflns_number_total             4221
_reflns_number_gt                3164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (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)+(0.0518P)²+0.4105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4221
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08354(8) 0.88101(6) 0.07453(6) 0.02733(18) Uani 1 1 d . . .
Se1 Se 0.18069(6) 1.10019(5) 0.01686(4) 0.02352(15) Uani 1 1 d . . .
Se2 Se 0.32691(7) 0.72322(6) 0.05861(5) 0.02888(16) Uani 1 1 d . . .
S1 S -0.03430(19) 0.83432(13) 0.25680(12) 0.0300(3) Uani 1 1 d . . .
N1 N 0.1536(5) 0.5836(5) 0.3599(4) 0.0258(10) Uani 1 1 d . . .
N2 N -0.1007(5) 0.5830(4) 0.3295(4) 0.0206(9) Uani 1 1 d . . .
N3 N 0.0380(5) 1.1248(4) 0.2252(4) 0.0231(9) Uani 1 1 d . . .
N4 N 0.3026(5) 1.0473(4) 0.2354(4) 0.0248(9) Uani 1 1 d . . .
N5 N 0.2623(5) 0.5012(4) 0.0232(4) 0.0255(10) Uani 1 1 d . . .
N6 N 0.1672(5) 0.6887(4) -0.1135(4) 0.0226(9) Uani 1 1 d . . .
C1 C 0.0067(6) 0.6653(5) 0.3150(4) 0.0208(10) Uani 1 1 d . . .
C2 C 0.3009(7) 0.6326(7) 0.3685(5) 0.0388(15) Uani 1 1 d . . .
H2A H 0.2667 0.7126 0.3818 0.058 Uiso 1 1 calc R . .
H2B H 0.3649 0.6514 0.2991 0.058 Uiso 1 1 calc R . .
H2C H 0.3679 0.5660 0.4303 0.058 Uiso 1 1 calc R . .
C3 C 0.1364(7) 0.4525(6) 0.4019(4) 0.0300(13) Uani 1 1 d . . .
H3A H 0.2188 0.3782 0.4364 0.036 Uiso 1 1 calc R . .
C4 C -0.0210(7) 0.4515(5) 0.3838(5) 0.0278(12) Uani 1 1 d . . .
H4A H -0.0684 0.3763 0.4041 0.033 Uiso 1 1 calc R . .
C5 C -0.2754(6) 0.6289(6) 0.2987(5) 0.0336(13) Uani 1 1 d . . .
H5A H -0.2844 0.6931 0.2215 0.050 Uiso 1 1 calc R . .
H5B H -0.3339 0.6694 0.3477 0.050 Uiso 1 1 calc R . .
H5C H -0.3234 0.5544 0.3066 0.050 Uiso 1 1 calc R . .
C6 C 0.1711(6) 1.0910(5) 0.1660(5) 0.0230(11) Uani 1 1 d . . .
C7 C -0.1320(6) 1.1683(5) 0.1869(4) 0.0221(11) Uani 1 1 d . . .
H7A H -0.2073 1.1504 0.2521 0.027 Uiso 1 1 calc R . .
H7B H -0.1520 1.1179 0.1454 0.027 Uiso 1 1 calc R . .
C8 C 0.0855(7) 1.1027(5) 0.3317(5) 0.0273(12) Uani 1 1 d . . .
H8A H 0.0168 1.1183 0.3883 0.033 Uiso 1 1 calc R . .
C9 C 0.2495(7) 1.0546(5) 0.3378(5) 0.0284(12) Uani 1 1 d . . .
H9A H 0.3162 1.0303 0.3999 0.034 Uiso 1 1 calc R . .
C10 C 0.4725(7) 0.9969(6) 0.2069(5) 0.0327(13) Uani 1 1 d . . .
H10A H 0.4716 0.9277 0.1816 0.049 Uiso 1 1 calc R . .
H10B H 0.5408 0.9617 0.2728 0.049 Uiso 1 1 calc R . .
H10C H 0.5170 1.0683 0.1477 0.049 Uiso 1 1 calc R . .
C11 C 0.2456(6) 0.6351(5) -0.0132(5) 0.0246(11) Uani 1 1 d . . .
C12 C 0.3358(7) 0.4015(5) 0.1296(5) 0.0315(13) Uani 1 1 d . . .
H12A H 0.3904 0.4434 0.1642 0.047 Uiso 1 1 calc R . .
H12B H 0.4158 0.3339 0.1151 0.047 Uiso 1 1 calc R . .
H12C H 0.2496 0.3617 0.1798 0.047 Uiso 1 1 calc R . .
C13 C 0.1934(7) 0.4730(6) -0.0564(5) 0.0309(13) Uani 1 1 d . . .
H13A H 0.1887 0.3885 -0.0511 0.037 Uiso 1 1 calc R . .
C14 C 0.1355(7) 0.5880(6) -0.1413(5) 0.0287(12) Uani 1 1 d . . .
H14A H 0.0841 0.5990 -0.2063 0.034 Uiso 1 1 calc R . .
B1 B 0.4154(8) 0.7549(7) 0.5872(6) 0.0285(14) Uani 1 1 d . . .
F1 F 0.2448(4) 0.7761(4) 0.5687(3) 0.0466(10) Uani 1 1 d . . .
F2 F 0.5053(5) 0.7748(4) 0.4890(3) 0.0542(11) Uani 1 1 d . . .
F3 F 0.4622(6) 0.6240(5) 0.6602(4) 0.0740(14) Uani 1 1 d . . .
F4 F 0.4411(6) 0.8363(6) 0.6344(5) 0.093(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3455(16) . ?
Cu1 Se2 2.4222(12) . ?
Cu1 Se1 2.5013(11) 2_575 ?
Cu1 Se1 2.5329(11) . ?
Cu1 Cu1 2.7297(19) 2_575 ?
Se1 C6 1.884(5) . ?
Se1 Cu1 2.5013(11) 2_575 ?
Se2 C11 1.855(5) . ?
S1 C1 1.694(5) . ?
N1 C1 1.364(7) . ?
N1 C3 1.374(7) . ?
N1 C2 1.459(7) . ?
N2 C1 1.351(6) . ?
N2 C4 1.387(7) . ?
N2 C5 1.453(7) . ?
N3 C6 1.347(6) . ?
N3 C8 1.378(7) . ?
N3 C7 1.441(7) . ?
N4 C6 1.348(7) . ?
N4 C9 1.381(7) . ?
N4 C10 1.459(6) . ?
N5 C11 1.354(7) . ?
N5 C13 1.393(7) . ?
N5 C12 1.456(7) . ?
N6 C11 1.349(7) . ?
N6 C14 1.395(6) . ?
N6 C7 1.469(6) 2_575 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.338(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 N6 1.469(6) 2_575 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.336(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.330(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
B1 F4 1.348(7) . ?
B1 F2 1.361(7) . ?
B1 F3 1.372(8) . ?
B1 F1 1.397(7) . ?

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
S1 Cu1 Se2 116.36(6) . . ?
S1 Cu1 Se1 95.38(5) . 2_575 ?
Se2 Cu1 Se1 118.61(4) . 2_575 ?
S1 Cu1 Se1 105.57(5) . . ?
Se2 Cu1 Se1 105.96(4) . . ?
Se1 Cu1 Se1 114.33(4) 2_575 . ?
S1 Cu1 Cu1 109.58(6) . 2_575 ?
Se2 Cu1 Cu1 133.95(5) . 2_575 ?
Se1 Cu1 Cu1 57.72(4) 2_575 2_575 ?
Se1 Cu1 Cu1 56.61(3) . 2_575 ?
C6 Se1 Cu1 119.03(16) . 2_575 ?
C6 Se1 Cu1 93.99(15) . . ?
Cu1 Se1 Cu1 65.67(4) 2_575 . ?
C11 Se2 Cu1 103.15(15) . . ?
C1 S1 Cu1 101.56(16) . . ?
C1 N1 C3 110.0(4) . . ?
C1 N1 C2 123.5(5) . . ?
C3 N1 C2 126.3(5) . . ?
C1 N2 C4 109.7(5) . . ?
C1 N2 C5 123.9(5) . . ?
C4 N2 C5 126.3(5) . . ?
C6 N3 C8 110.1(5) . . ?
C6 N3 C7 125.4(5) . . ?
C8 N3 C7 124.3(4) . . ?
C6 N4 C9 109.2(4) . . ?
C6 N4 C10 124.9(5) . . ?
C9 N4 C10 125.8(5) . . ?
C11 N5 C13 109.0(5) . . ?
C11 N5 C12 126.1(5) . . ?
C13 N5 C12 124.9(5) . . ?
C11 N6 C14 110.2(4) . . ?
C11 N6 C7 124.8(4) . 2_575 ?
C14 N6 C7 124.8(5) . 2_575 ?
N2 C1 N1 105.5(4) . . ?
N2 C1 S1 127.2(4) . . ?
N1 C1 S1 127.2(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.3(5) . . ?
C4 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
C3 C4 N2 107.5(5) . . ?
C3 C4 H4A 126.3 . . ?
N2 C4 H4A 126.3 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 106.2(5) . . ?
N3 C6 Se1 128.8(4) . . ?
N4 C6 Se1 125.1(4) . . ?
N3 C7 N6 111.7(4) . 2_575 ?
N3 C7 H7A 109.3 . . ?
N6 C7 H7A 109.3 2_575 . ?
N3 C7 H7B 109.3 . . ?
N6 C7 H7B 109.3 2_575 . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N3 106.7(5) . . ?
C9 C8 H8A 126.7 . . ?
N3 C8 H8A 126.7 . . ?
C8 C9 N4 107.9(5) . . ?
C8 C9 H9A 126.1 . . ?
N4 C9 H9A 126.1 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 106.2(4) . . ?
N6 C11 Se2 127.9(4) . . ?
N5 C11 Se2 125.8(4) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N5 108.2(5) . . ?
C14 C13 H13A 125.9 . . ?
N5 C13 H13A 125.9 . . ?
C13 C14 N6 106.4(5) . . ?
C13 C14 H14A 126.8 . . ?
N6 C14 H14A 126.8 . . ?
F4 B1 F2 111.3(5) . . ?
F4 B1 F3 110.3(6) . . ?
F2 B1 F3 108.1(5) . . ?
F4 B1 F1 108.8(5) . . ?
F2 B1 F1 111.2(5) . . ?
F3 B1 F1 107.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.135

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
####################################################################### 
# 
# 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_mk48
_database_code_depnum_ccdc_archive 'CCDC 1405710'

_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(dmise)Cu(μ-BsemMe)2Cu(dmise)](BF4)2'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H40 Cu2 N12 Se6, 2(B F4)'
_chemical_formula_sum            'C28 H40 B2 Cu2 F8 N12 Se6'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      168.15
_chemical_formula_weight         1319.18

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1868(16)
_cell_length_b                   11.247(2)
_cell_length_c                   12.904(3)
_cell_angle_alpha                66.67(3)
_cell_angle_beta                 84.64(3)
_cell_angle_gamma                77.72(3)
_cell_volume                     1066.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    168.15
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      26.75
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    6.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2272
_exptl_absorpt_correction_T_max  0.3562
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9066
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         26.75
_reflns_number_total             4435
_reflns_number_gt                3082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (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)+(0.0498P)²+2.8203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4435
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.41299(11) 0.11708(8) 0.92679(8) 0.0276(2) Uani 1 1 d . . .
Se1 Se 0.32142(8) -0.10218(6) 0.98447(6) 0.02359(18) Uani 1 1 d . . .
Se2 Se 0.53489(10) 0.16111(7) 0.73681(6) 0.0313(2) Uani 1 1 d . . .
Se3 Se 0.16997(9) 0.27630(7) 0.94097(7) 0.0299(2) Uani 1 1 d . . .
N1 N 0.1968(7) -0.0516(5) 0.7661(5) 0.0260(13) Uani 1 1 d . . .
N2 N 0.4627(7) -0.1305(5) 0.7764(5) 0.0236(12) Uani 1 1 d . . .
N3 N 0.3461(7) 0.4252(6) 0.6363(5) 0.0283(13) Uani 1 1 d . . .
N4 N 0.6014(6) 0.4212(6) 0.6683(5) 0.0213(11) Uani 1 1 d . . .
N5 N 0.2354(7) 0.4997(5) 0.9741(5) 0.0260(12) Uani 1 1 d . . .
N6 N 0.3318(7) 0.3153(5) 1.1104(5) 0.0214(12) Uani 1 1 d . . .
C1 C 0.3288(8) -0.0957(6) 0.8365(6) 0.0233(14) Uani 1 1 d . . .
C2 C 0.0291(8) -0.0002(7) 0.7964(7) 0.0283(15) Uani 1 1 d . . .
H2A H -0.0141 -0.0697 0.8563 0.042 Uiso 1 1 calc R . .
H2B H -0.0420 0.0336 0.7319 0.042 Uiso 1 1 calc R . .
H2C H 0.0327 0.0693 0.8210 0.042 Uiso 1 1 calc R . .
C3 C 0.2483(9) -0.0599(7) 0.6647(6) 0.0300(16) Uani 1 1 d . . .
H3A H 0.1808 -0.0352 0.6026 0.036 Uiso 1 1 calc R . .
C4 C 0.4119(9) -0.1094(7) 0.6702(6) 0.0272(15) Uani 1 1 d . . .
H4A H 0.4790 -0.1265 0.6135 0.033 Uiso 1 1 calc R . .
C5 C 0.4927(8) 0.3439(6) 0.6804(5) 0.0206(13) Uani 1 1 d . . .
C6 C 0.1932(9) 0.3827(9) 0.6262(7) 0.0406(19) Uani 1 1 d . . .
H6A H 0.2218 0.3069 0.6065 0.061 Uiso 1 1 calc R . .
H6B H 0.1239 0.4530 0.5686 0.061 Uiso 1 1 calc R . .
H6C H 0.1336 0.3603 0.6970 0.061 Uiso 1 1 calc R . .
C7 C 0.3657(9) 0.5534(7) 0.5982(6) 0.0307(16) Uani 1 1 d . . .
H7A H 0.2831 0.6278 0.5663 0.037 Uiso 1 1 calc R . .
C8 C 0.5252(9) 0.5529(6) 0.6148(6) 0.0262(15) Uani 1 1 d . . .
H8A H 0.5750 0.6261 0.5947 0.031 Uiso 1 1 calc R . .
C9 C 0.7769(8) 0.3734(8) 0.6983(7) 0.0318(17) Uani 1 1 d . . .
H9A H 0.7862 0.3115 0.7753 0.048 Uiso 1 1 calc R . .
H9B H 0.8276 0.4463 0.6897 0.048 Uiso 1 1 calc R . .
H9C H 0.8327 0.3308 0.6498 0.048 Uiso 1 1 calc R . .
C10 C 0.2521(8) 0.3661(7) 1.0108(6) 0.0252(14) Uani 1 1 d . . .
C11 C 0.1614(10) 0.5945(7) 0.8688(6) 0.0337(17) Uani 1 1 d . . .
H11A H 0.0917 0.5548 0.8414 0.050 Uiso 1 1 calc R . .
H11B H 0.2481 0.6223 0.8145 0.050 Uiso 1 1 calc R . .
H11C H 0.0950 0.6696 0.8806 0.050 Uiso 1 1 calc R . .
C12 C 0.3053(9) 0.5291(7) 1.0538(7) 0.0300(16) Uani 1 1 d . . .
H12A H 0.3099 0.6130 1.0491 0.036 Uiso 1 1 calc R . .
C13 C 0.3636(9) 0.4167(7) 1.1370(6) 0.0282(16) Uani 1 1 d . . .
H13A H 0.4162 0.4071 1.2014 0.034 Uiso 1 1 calc R . .
C14 C 0.3684(8) 0.1743(7) 1.1840(6) 0.0262(15) Uani 1 1 d . . .
H14A H 0.2925 0.1582 1.2484 0.031 Uiso 1 1 calc R . .
H14B H 0.3485 0.1231 1.1427 0.031 Uiso 1 1 calc R . .
B1 B 0.0876(10) 0.2424(8) 0.4137(7) 0.0258(17) Uani 1 1 d . . .
F1 F 0.2568(6) 0.2190(6) 0.4382(5) 0.0558(14) Uani 1 1 d . . .
F2 F 0.0637(9) 0.1592(8) 0.3682(8) 0.113(3) Uani 1 1 d . . .
F3 F -0.0040(6) 0.2261(6) 0.5112(4) 0.0562(14) Uani 1 1 d . . .
F4 F 0.0470(9) 0.3690(6) 0.3396(6) 0.090(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu Se3 2.4238(14) . ?
Cu Se2 2.4583(13) . ?
Cu Se1 2.4950(13) 2_657 ?
Cu Se1 2.5349(12) . ?
Cu Cu 2.739(2) 2_657 ?
Se1 C1 1.877(7) . ?
Se1 Cu 2.4950(13) 2_657 ?
Se2 C5 1.854(6) . ?
Se3 C10 1.846(7) . ?
N1 C1 1.356(9) . ?
N1 C3 1.369(9) . ?
N1 C2 1.454(8) . ?
N2 C1 1.362(8) . ?
N2 C4 1.384(9) . ?
N2 C14 1.435(9) 2_657 ?
N3 C5 1.359(9) . ?
N3 C7 1.368(9) . ?
N3 C6 1.465(9) . ?
N4 C5 1.330(8) . ?
N4 C8 1.392(9) . ?
N4 C9 1.454(9) . ?
N5 C10 1.365(9) . ?
N5 C12 1.398(9) . ?
N5 C11 1.443(9) . ?
N6 C10 1.350(9) . ?
N6 C13 1.392(8) . ?
N6 C14 1.471(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.333(10) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.342(10) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.319(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 N2 1.435(9) 2_657 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
B1 F2 1.338(9) . ?
B1 F4 1.354(10) . ?
B1 F3 1.371(9) . ?
B1 F1 1.396(9) . ?

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
Se3 Cu Se2 115.95(5) . . ?
Se3 Cu Se1 118.58(4) . 2_657 ?
Se2 Cu Se1 94.97(5) . 2_657 ?
Se3 Cu Se1 107.35(5) . . ?
Se2 Cu Se1 105.02(5) . . ?
Se1 Cu Se1 114.02(5) 2_657 . ?
Se3 Cu Cu 135.39(6) . 2_657 ?
Se2 Cu Cu 108.58(6) . 2_657 ?
Se1 Cu Cu 57.71(4) 2_657 2_657 ?
Se1 Cu Cu 56.31(4) . 2_657 ?
C1 Se1 Cu 118.8(2) . 2_657 ?
C1 Se1 Cu 94.0(2) . . ?
Cu Se1 Cu 65.98(5) 2_657 . ?
C5 Se2 Cu 99.22(19) . . ?
C10 Se3 Cu 103.2(2) . . ?
C1 N1 C3 109.7(6) . . ?
C1 N1 C2 123.3(6) . . ?
C3 N1 C2 126.9(6) . . ?
C1 N2 C4 109.6(6) . . ?
C1 N2 C14 124.5(6) . 2_657 ?
C4 N2 C14 125.8(6) . 2_657 ?
C5 N3 C7 109.2(6) . . ?
C5 N3 C6 125.6(6) . . ?
C7 N3 C6 125.1(6) . . ?
C5 N4 C8 109.8(5) . . ?
C5 N4 C9 124.4(6) . . ?
C8 N4 C9 125.6(6) . . ?
C10 N5 C12 108.8(6) . . ?
C10 N5 C11 125.4(6) . . ?
C12 N5 C11 125.8(6) . . ?
C10 N6 C13 109.9(6) . . ?
C10 N6 C14 124.9(5) . . ?
C13 N6 C14 125.0(6) . . ?
N1 C1 N2 105.5(6) . . ?
N1 C1 Se1 125.6(5) . . ?
N2 C1 Se1 128.8(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.2(6) . . ?
C4 C3 H3A 125.9 . . ?
N1 C3 H3A 125.9 . . ?
C3 C4 N2 106.9(6) . . ?
C3 C4 H4A 126.6 . . ?
N2 C4 H4A 126.6 . . ?
N4 C5 N3 106.6(6) . . ?
N4 C5 Se2 127.0(5) . . ?
N3 C5 Se2 126.2(5) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 107.9(6) . . ?
C8 C7 H7A 126.1 . . ?
N3 C7 H7A 126.1 . . ?
C7 C8 N4 106.4(6) . . ?
C7 C8 H8A 126.8 . . ?
N4 C8 H8A 126.8 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 N5 105.9(6) . . ?
N6 C10 Se3 127.7(5) . . ?
N5 C10 Se3 126.2(5) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 107.9(6) . . ?
C13 C12 H12A 126.0 . . ?
N5 C12 H12A 126.0 . . ?
C12 C13 N6 107.4(6) . . ?
C12 C13 H13A 126.3 . . ?
N6 C13 H13A 126.3 . . ?
N2 C14 N6 112.6(5) 2_657 . ?
N2 C14 H14A 109.1 2_657 . ?
N6 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 2_657 . ?
N6 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
F2 B1 F4 110.7(8) . . ?
F2 B1 F3 111.4(7) . . ?
F4 B1 F3 109.6(6) . . ?
F2 B1 F1 109.2(6) . . ?
F4 B1 F1 107.1(7) . . ?
F3 B1 F1 108.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.167

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
####################################################################### 
# 
# 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_dmisecumbit
_database_code_depnum_ccdc_archive 'CCDC 1405711'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(BmmMe)Cu(μ-dmit)]n(BF4)n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 B2 Cu2 F8 N12 S6'
_chemical_formula_weight         1037.78

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.4763(19)
_cell_length_b                   27.970(6)
_cell_length_c                   7.8016(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.89(3)
_cell_angle_gamma                90.00
_cell_volume                     2037.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16881
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.31

_exptl_crystal_description       prisms
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16881
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.31
_reflns_number_total             4096
_reflns_number_gt                3308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0466P)²+1.3907P] 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         4096
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31862(4) 0.286754(14) 0.02787(6) 0.02538(13) Uani 1 1 d . . .
S3 S 0.14615(9) 0.34324(3) -0.08523(11) 0.02356(18) Uani 1 1 d . . .
S1 S 0.29324(9) 0.27544(3) 0.32196(11) 0.0266(2) Uani 1 1 d . . .
S2 S 0.56089(9) 0.30357(3) 0.00784(13) 0.0289(2) Uani 1 1 d . . .
N4 N 0.4755(3) 0.39754(10) -0.0134(4) 0.0223(6) Uani 1 1 d . . .
N6 N 0.0452(3) 0.42267(10) 0.0548(4) 0.0243(6) Uani 1 1 d . . .
N2 N 0.0040(3) 0.29738(9) 0.2731(4) 0.0233(6) Uani 1 1 d . . .
N1 N 0.1388(3) 0.34767(10) 0.4365(4) 0.0259(6) Uani 1 1 d . . .
N5 N 0.2751(3) 0.41505(9) 0.1290(4) 0.0227(6) Uani 1 1 d . . .
N3 N 0.5838(3) 0.37576(10) -0.2219(4) 0.0263(6) Uani 1 1 d . . .
C14 C 0.1569(3) 0.39400(11) 0.0348(4) 0.0211(6) Uani 1 1 d . . .
C6 C 0.5405(3) 0.35970(12) -0.0758(4) 0.0234(7) Uani 1 1 d . . .
C1 C 0.1419(4) 0.30711(12) 0.3434(4) 0.0235(7) Uani 1 1 d . . .
C4 C -0.0846(4) 0.33202(12) 0.3224(5) 0.0279(7) Uani 1 1 d . . .
H4A H -0.1837 0.3335 0.2908 0.033 Uiso 1 1 calc R . .
C7 C 0.6529(4) 0.34613(15) -0.3384(5) 0.0374(9) Uani 1 1 d . . .
H7A H 0.7415 0.3338 -0.2758 0.056 Uiso 1 1 calc R . .
H7B H 0.6717 0.3651 -0.4345 0.056 Uiso 1 1 calc R . .
H7C H 0.5909 0.3200 -0.3812 0.056 Uiso 1 1 calc R . .
C8 C 0.5445(4) 0.42321(12) -0.2505(5) 0.0286(7) Uani 1 1 d . . .
H8A H 0.5615 0.4421 -0.3429 0.034 Uiso 1 1 calc R . .
C3 C -0.0013(4) 0.36305(14) 0.4242(5) 0.0315(8) Uani 1 1 d . . .
H3A H -0.0320 0.3900 0.4770 0.038 Uiso 1 1 calc R . .
C11 C 0.2351(4) 0.45588(12) 0.2109(5) 0.0282(7) Uani 1 1 d . . .
H11A H 0.2958 0.4762 0.2837 0.034 Uiso 1 1 calc R . .
C12 C 0.0936(4) 0.46040(12) 0.1657(5) 0.0300(8) Uani 1 1 d . . .
H12A H 0.0374 0.4844 0.2017 0.036 Uiso 1 1 calc R . .
C5 C -0.0421(4) 0.25729(13) 0.1578(5) 0.0312(8) Uani 1 1 d . . .
H5A H 0.0098 0.2576 0.0624 0.047 Uiso 1 1 calc R . .
H5B H -0.1428 0.2600 0.1139 0.047 Uiso 1 1 calc R . .
H5C H -0.0236 0.2279 0.2210 0.047 Uiso 1 1 calc R . .
C10 C 0.4203(3) 0.39675(12) 0.1502(4) 0.0231(7) Uani 1 1 d . . .
H10A H 0.4221 0.3642 0.1934 0.028 Uiso 1 1 calc R . .
H10B H 0.4819 0.4159 0.2359 0.028 Uiso 1 1 calc R . .
C9 C 0.4776(4) 0.43686(11) -0.1209(4) 0.0251(7) Uani 1 1 d . . .
H9A H 0.4398 0.4669 -0.1059 0.030 Uiso 1 1 calc R . .
C13 C -0.1013(4) 0.41462(13) -0.0312(5) 0.0316(8) Uani 1 1 d . . .
H13A H -0.1293 0.3825 -0.0091 0.047 Uiso 1 1 calc R . .
H13B H -0.1079 0.4193 -0.1542 0.047 Uiso 1 1 calc R . .
H13C H -0.1637 0.4368 0.0130 0.047 Uiso 1 1 calc R . .
C2 C 0.2647(4) 0.37057(14) 0.5369(5) 0.0341(8) Uani 1 1 d . . .
H2A H 0.3396 0.3719 0.4684 0.051 Uiso 1 1 calc R . .
H2B H 0.2969 0.3524 0.6408 0.051 Uiso 1 1 calc R . .
H2C H 0.2405 0.4024 0.5677 0.051 Uiso 1 1 calc R . .
F2 F 0.3932(2) 0.51797(8) 0.5985(3) 0.0387(5) Uani 1 1 d . . .
F3 F 0.1716(3) 0.53957(9) 0.4604(3) 0.0483(6) Uani 1 1 d . . .
F4 F 0.2712(2) 0.57767(9) 0.7038(3) 0.0504(7) Uani 1 1 d . . .
F1 F 0.1979(3) 0.50091(11) 0.7201(4) 0.0632(8) Uani 1 1 d . . .
B1 B 0.2568(4) 0.53337(15) 0.6199(5) 0.0291(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.3347(10) . ?
Cu1 S1 2.3520(10) 4_565 ?
Cu1 S1 2.3689(10) . ?
Cu1 S2 2.3748(10) . ?
S3 C14 1.694(3) . ?
S1 C1 1.718(3) . ?
S1 Cu1 2.3520(10) 4_566 ?
S2 C6 1.698(3) . ?
N4 C6 1.356(4) . ?
N4 C9 1.385(4) . ?
N4 C10 1.460(4) . ?
N6 C14 1.358(4) . ?
N6 C12 1.392(4) . ?
N6 C13 1.452(5) . ?
N2 C1 1.356(4) . ?
N2 C4 1.379(4) . ?
N2 C5 1.457(4) . ?
N1 C1 1.350(4) . ?
N1 C3 1.383(5) . ?
N1 C2 1.458(5) . ?
N5 C14 1.363(4) . ?
N5 C11 1.393(4) . ?
N5 C10 1.451(4) . ?
N3 C6 1.353(4) . ?
N3 C8 1.386(4) . ?
N3 C7 1.465(4) . ?
C4 C3 1.339(5) . ?
C4 H4A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.338(5) . ?
C8 H8A 0.9300 . ?
C3 H3A 0.9300 . ?
C11 C12 1.332(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
F2 B1 1.400(4) . ?
F3 B1 1.373(5) . ?
F4 B1 1.397(5) . ?
F1 B1 1.377(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Cu1 S1 105.05(4) . 4_565 ?
S3 Cu1 S1 105.99(4) . . ?
S1 Cu1 S1 123.18(2) 4_565 . ?
S3 Cu1 S2 117.58(3) . . ?
S1 Cu1 S2 95.06(4) 4_565 . ?
S1 Cu1 S2 110.51(5) . . ?
C14 S3 Cu1 112.73(12) . . ?
C1 S1 Cu1 107.69(11) . 4_566 ?
C1 S1 Cu1 104.53(11) . . ?
Cu1 S1 Cu1 138.14(4) 4_566 . ?
C6 S2 Cu1 99.25(11) . . ?
C6 N4 C9 110.3(3) . . ?
C6 N4 C10 123.7(3) . . ?
C9 N4 C10 125.9(3) . . ?
C14 N6 C12 109.8(3) . . ?
C14 N6 C13 123.9(3) . . ?
C12 N6 C13 126.2(3) . . ?
C1 N2 C4 109.7(3) . . ?
C1 N2 C5 124.8(3) . . ?
C4 N2 C5 125.5(3) . . ?
C1 N1 C3 109.5(3) . . ?
C1 N1 C2 124.5(3) . . ?
C3 N1 C2 126.0(3) . . ?
C14 N5 C11 109.8(3) . . ?
C14 N5 C10 125.8(3) . . ?
C11 N5 C10 124.4(3) . . ?
C6 N3 C8 110.0(3) . . ?
C6 N3 C7 124.6(3) . . ?
C8 N3 C7 125.3(3) . . ?
N6 C14 N5 105.5(3) . . ?
N6 C14 S3 125.7(3) . . ?
N5 C14 S3 128.8(2) . . ?
N3 C6 N4 105.4(3) . . ?
N3 C6 S2 126.8(3) . . ?
N4 C6 S2 127.7(3) . . ?
N1 C1 N2 106.1(3) . . ?
N1 C1 S1 125.6(3) . . ?
N2 C1 S1 128.3(3) . . ?
C3 C4 N2 107.2(3) . . ?
C3 C4 H4A 126.4 . . ?
N2 C4 H4A 126.4 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N3 107.5(3) . . ?
C9 C8 H8A 126.3 . . ?
N3 C8 H8A 126.3 . . ?
C4 C3 N1 107.5(3) . . ?
C4 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
C12 C11 N5 107.3(3) . . ?
C12 C11 H11A 126.4 . . ?
N5 C11 H11A 126.4 . . ?
C11 C12 N6 107.6(3) . . ?
C11 C12 H12A 126.2 . . ?
N6 C12 H12A 126.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C10 N4 111.7(3) . . ?
N5 C10 H10A 109.3 . . ?
N4 C10 H10A 109.3 . . ?
N5 C10 H10B 109.3 . . ?
N4 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C8 C9 N4 106.8(3) . . ?
C8 C9 H9A 126.6 . . ?
N4 C9 H9A 126.6 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F3 B1 F1 111.4(3) . . ?
F3 B1 F4 107.9(3) . . ?
F1 B1 F4 109.6(3) . . ?
F3 B1 F2 110.0(3) . . ?
F1 B1 F2 109.7(3) . . ?
F4 B1 F2 108.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.31
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.087

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
