# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_BIF-40
_database_code_depnum_ccdc_archive 'CCDC 1057287'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 B2 Cu2 N12 O0'
_chemical_formula_sum            'C42 H32 B2 Cu2 N12'
_chemical_formula_weight         853.50

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4075(8)
_cell_length_b                   11.0056(11)
_cell_length_c                   18.3138(11)
_cell_angle_alpha                76.021(7)
_cell_angle_beta                 80.764(6)
_cell_angle_gamma                73.239(7)
_cell_volume                     1939.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1796
_cell_measurement_theta_min      2.4530
_cell_measurement_theta_max      22.2940

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13606
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.2264
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7026
_reflns_number_gt                3659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.2052P] 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         7026
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_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 0.20521(9) 0.77368(8) 0.39415(5) 0.0488(3) Uani 1 1 d . . .
Cu2 Cu 0.17835(9) 0.28887(9) 0.90276(5) 0.0556(3) Uani 1 1 d . . .
N1 N 0.0224(5) 0.7719(5) 0.3981(3) 0.0419(17) Uani 1 1 d . . .
N2 N 0.3595(5) 0.2918(5) 0.9049(3) 0.0474(17) Uani 1 1 d . . .
N3 N 0.5869(5) 0.2361(5) 0.8942(3) 0.0385(15) Uani 1 1 d . . .
N4 N 0.6044(5) 0.7458(5) 0.3464(3) 0.0379(15) Uani 1 1 d . . .
C5 C -0.1939(7) 0.7810(6) 0.4458(4) 0.0369(18) Uani 1 1 d . . .
C6 C -0.0759(7) 0.8111(6) 0.4533(4) 0.0375(19) Uani 1 1 d . . .
N7 N 0.3765(5) 0.8056(5) 0.3584(3) 0.0379(15) Uani 1 1 d . . .
N8 N -0.1658(5) 0.7216(5) 0.3844(3) 0.0378(16) Uani 1 1 d . . .
N9 N 0.2086(5) -0.0394(5) 1.0986(3) 0.0464(17) Uani 1 1 d . . .
C10 C -0.0372(7) 0.7196(6) 0.3598(4) 0.042(2) Uani 1 1 d . . .
H10 H 0.0073 0.6839 0.3186 0.051 Uiso 1 1 calc R . .
N11 N 0.2574(6) 0.4759(5) 0.6035(3) 0.0438(17) Uani 1 1 d . . .
N13 N 0.8205(5) 0.2637(5) 0.8543(3) 0.0407(16) Uani 1 1 d . . .
C14 C 0.4248(7) 0.9021(6) 0.3067(3) 0.0332(17) Uani 1 1 d . . .
C15 C 0.4716(7) 0.2436(6) 0.8673(4) 0.044(2) Uani 1 1 d . . .
H15 H 0.4722 0.2153 0.8234 0.053 Uiso 1 1 calc R . .
C16 C 0.3013(7) 0.5675(7) 0.6264(4) 0.047(2) Uani 1 1 d . . .
N17 N 0.1629(6) 0.1414(6) 1.0080(3) 0.057(2) Uani 1 1 d . . .
N18 N 0.2476(6) 0.6471(6) 0.5055(3) 0.0547(19) Uani 1 1 d . . .
C19 C 0.5422(7) 0.2839(6) 0.9594(4) 0.0349(17) Uani 1 1 d . . .
C20 C -0.3089(7) 0.8114(7) 0.4950(4) 0.050(2) Uani 1 1 d . . .
H20 H -0.3880 0.7929 0.4894 0.060 Uiso 1 1 calc R . .
C21 C 0.6146(8) 0.3019(6) 1.0126(4) 0.050(2) Uani 1 1 d . . .
H21 H 0.7084 0.2791 1.0080 0.060 Uiso 1 1 calc R . .
C22 C 0.7341(7) 0.4549(7) 0.7496(4) 0.051(2) Uani 1 1 d . . .
H22 H 0.6597 0.4304 0.7419 0.061 Uiso 1 1 calc R . .
C23 C 0.5639(7) 0.8662(6) 0.2977(3) 0.0405(19) Uani 1 1 d . . .
C24 C 0.2425(7) 0.0231(7) 1.0272(4) 0.052(2) Uani 1 1 d . . .
H24 H 0.3143 -0.0137 0.9952 0.062 Uiso 1 1 calc R . .
C25 C 0.4031(7) 0.3201(7) 0.9668(4) 0.044(2) Uani 1 1 d . . .
C26 C 0.2940(8) 0.6753(7) 0.5671(4) 0.049(2) Uani 1 1 d . . .
B28 B 0.7248(7) 0.1774(8) 0.8580(4) 0.039(2) Uani 1 1 d . . .
H28 H 0.7159 0.1727 0.8063 0.047 Uiso 1 1 calc R . .
C29 C -0.0680(7) 0.4166(7) 0.8137(4) 0.047(2) Uani 1 1 d . . .
C30 C -0.0704(7) 0.8672(6) 0.5116(4) 0.045(2) Uani 1 1 d . . .
H30 H 0.0091 0.8838 0.5184 0.055 Uiso 1 1 calc R . .
C31 C 0.8213(7) 0.3796(7) 0.8045(4) 0.042(2) Uani 1 1 d . . .
C32 C 0.4881(7) 0.7192(6) 0.3788(3) 0.044(2) Uani 1 1 d . . .
H32 H 0.4864 0.6430 0.4142 0.052 Uiso 1 1 calc R . .
C33 C 0.5407(8) 0.3544(7) 1.0715(4) 0.059(2) Uani 1 1 d . . .
H33 H 0.5864 0.3673 1.1075 0.071 Uiso 1 1 calc R . .
C34 C 0.6406(7) 0.9414(7) 0.2469(4) 0.056(2) Uani 1 1 d . . .
H34 H 0.7344 0.9172 0.2425 0.067 Uiso 1 1 calc R . .
C35 C 0.0695(7) 0.1578(7) 1.0708(4) 0.051(2) Uani 1 1 d . . .
C36 C -0.0667(7) 0.2377(7) 0.8891(4) 0.047(2) Uani 1 1 d . . .
H36 H -0.0408 0.1625 0.9255 0.056 Uiso 1 1 calc R . .
C37 C 0.3502(8) 1.0164(7) 0.2634(4) 0.054(2) Uani 1 1 d . . .
H37 H 0.2565 1.0411 0.2682 0.065 Uiso 1 1 calc R . .
C38 C 0.3469(8) 0.5636(8) 0.6945(4) 0.058(2) Uani 1 1 d . . .
H38 H 0.3522 0.4923 0.7344 0.070 Uiso 1 1 calc R . .
C39 C 0.3286(8) 0.3714(7) 1.0283(4) 0.053(2) Uani 1 1 d . . .
H39 H 0.2349 0.3923 1.0340 0.064 Uiso 1 1 calc R . .
C40 C 0.3331(8) 0.7813(7) 0.5728(5) 0.062(3) Uani 1 1 d . . .
H40 H 0.3313 0.8518 0.5326 0.075 Uiso 1 1 calc R . .
C41 C 0.0980(7) 0.0476(7) 1.1287(4) 0.049(2) Uani 1 1 d . . .
C42 C 0.2257(7) 0.5310(7) 0.5310(4) 0.050(2) Uani 1 1 d . . .
H42 H 0.1917 0.4904 0.5023 0.060 Uiso 1 1 calc R . .
C43 C 0.3752(8) 0.7780(8) 0.6412(5) 0.065(3) Uani 1 1 d . . .
H43 H 0.3986 0.8494 0.6484 0.078 Uiso 1 1 calc R . .
C44 C -0.0792(8) 0.1418(9) 1.2088(5) 0.074(3) Uani 1 1 d . . .
H44 H -0.1298 0.1391 1.2556 0.089 Uiso 1 1 calc R . .
C46 C -0.0339(8) 0.2638(8) 1.0836(5) 0.066(3) Uani 1 1 d . . .
H46 H -0.0510 0.3397 1.0467 0.079 Uiso 1 1 calc R . .
C47 C 0.0219(8) 0.0386(8) 1.1970(4) 0.063(3) Uani 1 1 d . . .
H47 H 0.0397 -0.0368 1.2341 0.076 Uiso 1 1 calc R . .
C48 C -0.3025(8) 0.8697(7) 0.5522(4) 0.059(2) Uani 1 1 d . . .
H48 H -0.3779 0.8902 0.5863 0.071 Uiso 1 1 calc R . .
C49 C 0.5685(9) 1.0533(7) 0.2040(4) 0.068(3) Uani 1 1 d . . .
H49 H 0.6140 1.1061 0.1683 0.082 Uiso 1 1 calc R . .
C50 C 0.3831(8) 0.6699(8) 0.6989(4) 0.068(3) Uani 1 1 d . . .
H50 H 0.4151 0.6702 0.7434 0.081 Uiso 1 1 calc R . .
C52 C 0.4269(8) 1.0892(7) 0.2133(4) 0.065(3) Uani 1 1 d . . .
H52 H 0.3821 1.1667 0.1839 0.077 Uiso 1 1 calc R . .
C53 C -0.0360(7) 0.5308(7) 0.7696(4) 0.068(3) Uani 1 1 d . . .
H53A H -0.0328 0.5852 0.8035 0.081 Uiso 1 1 calc R . .
H53B H 0.0536 0.5066 0.7438 0.081 Uiso 1 1 calc R . .
C54 C -0.1850(8) 0.8981(7) 0.5595(4) 0.057(2) Uani 1 1 d . . .
H54 H -0.1834 0.9394 0.5979 0.068 Uiso 1 1 calc R . .
C55 C 0.4004(8) 0.3896(7) 1.0802(4) 0.057(2) Uani 1 1 d . . .
H55 H 0.3548 0.4255 1.1211 0.069 Uiso 1 1 calc R . .
C56 C 0.7645(8) 0.5667(8) 0.7080(5) 0.072(3) Uani 1 1 d . . .
H56 H 0.7070 0.6202 0.6725 0.087 Uiso 1 1 calc R . .
C58 C -0.1102(8) 0.2549(9) 1.1513(5) 0.083(3) Uani 1 1 d . . .
H58 H -0.1835 0.3237 1.1599 0.099 Uiso 1 1 calc R . .
N59 N 0.0037(5) 0.3222(5) 0.8695(3) 0.0469(17) Uani 1 1 d . . .
C1 C 0.8767(9) 0.6033(8) 0.7165(5) 0.077(3) Uani 1 1 d . . .
H1 H 0.8936 0.6787 0.6857 0.092 Uiso 1 1 calc R . .
B1 B -0.2469(8) 0.6595(8) 0.3477(5) 0.045(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 N1 1.899(6) . ?
Cu1 N7 1.899(5) . ?
Cu1 N18 2.204(5) . ?
Cu2 N2 1.902(6) . ?
Cu2 N59 1.916(6) . ?
Cu2 N17 2.216(5) . ?
N1 C10 1.321(9) . ?
N1 C6 1.371(7) . ?
N2 C15 1.294(7) . ?
N2 C25 1.417(9) . ?
N3 C15 1.343(8) . ?
N3 C19 1.378(8) . ?
N3 B28 1.511(8) . ?
N4 C32 1.339(7) . ?
N4 C23 1.399(7) . ?
N4 B1 1.566(8) 1_655 ?
C5 N8 1.385(8) . ?
C5 C20 1.387(8) . ?
C5 C6 1.396(9) . ?
C6 C30 1.371(9) . ?
N7 C32 1.313(7) . ?
N7 C14 1.395(7) . ?
N8 C10 1.338(8) . ?
N8 B1 1.538(10) . ?
N9 C24 1.366(7) . ?
N9 C41 1.400(7) . ?
N9 B28 1.551(8) 2_657 ?
N11 C42 1.368(8) . ?
N11 C16 1.391(9) . ?
N11 B1 1.566(9) 2_566 ?
N13 C36 1.351(9) 1_655 ?
N13 C31 1.379(8) . ?
N13 B28 1.546(9) . ?
C14 C23 1.380(8) . ?
C14 C37 1.401(8) . ?
C16 C38 1.390(10) . ?
C16 C26 1.395(9) . ?
N17 C24 1.325(7) . ?
N17 C35 1.393(8) . ?
N18 C42 1.322(8) . ?
N18 C26 1.426(10) . ?
C19 C25 1.380(9) . ?
C19 C21 1.405(9) . ?
C20 C48 1.372(10) . ?
C21 C33 1.367(9) . ?
C22 C56 1.375(9) . ?
C22 C31 1.406(8) . ?
C23 C34 1.400(8) . ?
C25 C39 1.401(9) . ?
C26 C40 1.372(11) . ?
B28 N9 1.551(8) 2_657 ?
C29 C31 1.375(10) 1_455 ?
C29 N59 1.402(7) . ?
C29 C53 1.416(9) . ?
C30 C54 1.372(8) . ?
C31 C29 1.375(10) 1_655 ?
C33 C55 1.392(9) . ?
C34 C49 1.373(8) . ?
C35 C46 1.379(8) . ?
C35 C41 1.399(8) . ?
C36 N59 1.297(9) . ?
C36 N13 1.351(9) 1_455 ?
C37 C52 1.378(9) . ?
C38 C50 1.351(11) . ?
C39 C55 1.380(10) . ?
C40 C43 1.381(10) . ?
C41 C47 1.367(8) . ?
C43 C50 1.380(9) . ?
C44 C47 1.342(9) . ?
C44 C58 1.417(9) . ?
C46 C58 1.360(9) . ?
C48 C54 1.380(10) . ?
C49 C52 1.405(9) . ?
C53 C1 1.378(9) 1_455 ?
C56 C1 1.382(11) . ?
C1 C53 1.378(9) 1_655 ?
B1 N4 1.566(8) 1_455 ?
B1 N11 1.566(9) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N7 161.5(2) . . ?
N1 Cu1 N18 97.6(2) . . ?
N7 Cu1 N18 100.8(2) . . ?
N2 Cu2 N59 161.4(2) . . ?
N2 Cu2 N17 98.0(2) . . ?
N59 Cu2 N17 100.6(2) . . ?
C10 N1 C6 103.7(6) . . ?
C10 N1 Cu1 131.5(5) . . ?
C6 N1 Cu1 124.1(6) . . ?
C15 N2 C25 103.1(6) . . ?
C15 N2 Cu2 132.6(6) . . ?
C25 N2 Cu2 122.3(5) . . ?
C15 N3 C19 102.8(6) . . ?
C15 N3 B28 123.3(6) . . ?
C19 N3 B28 133.8(6) . . ?
C32 N4 C23 103.9(5) . . ?
C32 N4 B1 131.0(5) . 1_655 ?
C23 N4 B1 124.3(6) . 1_655 ?
N8 C5 C20 132.7(7) . . ?
N8 C5 C6 106.3(6) . . ?
C20 C5 C6 120.9(7) . . ?
C30 C6 N1 130.0(8) . . ?
C30 C6 C5 120.2(7) . . ?
N1 C6 C5 109.7(7) . . ?
C32 N7 C14 102.5(5) . . ?
C32 N7 Cu1 121.0(5) . . ?
C14 N7 Cu1 136.3(4) . . ?
C10 N8 C5 104.7(7) . . ?
C10 N8 B1 121.6(7) . . ?
C5 N8 B1 133.6(6) . . ?
C24 N9 C41 106.3(5) . . ?
C24 N9 B28 129.4(6) . 2_657 ?
C41 N9 B28 124.3(6) . 2_657 ?
N1 C10 N8 115.5(7) . . ?
C42 N11 C16 105.0(6) . . ?
C42 N11 B1 128.9(7) . 2_566 ?
C16 N11 B1 126.0(6) . 2_566 ?
C36 N13 C31 102.9(6) 1_655 . ?
C36 N13 B28 129.7(6) 1_655 . ?
C31 N13 B28 126.7(6) . . ?
C23 C14 N7 110.2(5) . . ?
C23 C14 C37 121.7(6) . . ?
N7 C14 C37 127.9(6) . . ?
N2 C15 N3 117.6(7) . . ?
C38 C16 N11 130.4(7) . . ?
C38 C16 C26 121.3(9) . . ?
N11 C16 C26 108.3(8) . . ?
C24 N17 C35 104.9(5) . . ?
C24 N17 Cu2 128.6(5) . . ?
C35 N17 Cu2 126.3(5) . . ?
C42 N18 C26 105.3(6) . . ?
C42 N18 Cu1 126.5(6) . . ?
C26 N18 Cu1 128.1(5) . . ?
N3 C19 C25 109.0(7) . . ?
N3 C19 C21 130.5(7) . . ?
C25 C19 C21 120.5(7) . . ?
C48 C20 C5 118.1(8) . . ?
C33 C21 C19 116.8(7) . . ?
C56 C22 C31 116.4(8) . . ?
C14 C23 N4 106.5(6) . . ?
C14 C23 C34 123.1(6) . . ?
N4 C23 C34 130.4(7) . . ?
N17 C24 N9 113.3(6) . . ?
C19 C25 C39 122.0(8) . . ?
C19 C25 N2 107.6(6) . . ?
C39 C25 N2 130.4(7) . . ?
C40 C26 C16 121.7(9) . . ?
C40 C26 N18 131.0(7) . . ?
C16 C26 N18 107.3(8) . . ?
N3 B28 N13 110.2(6) . . ?
N3 B28 N9 113.1(5) . 2_657 ?
N13 B28 N9 107.6(6) . 2_657 ?
C31 C29 N59 108.8(7) 1_455 . ?
C31 C29 C53 122.5(7) 1_455 . ?
N59 C29 C53 128.7(8) . . ?
C6 C30 C54 118.4(8) . . ?
C29 C31 N13 108.3(6) 1_655 . ?
C29 C31 C22 120.7(7) 1_655 . ?
N13 C31 C22 131.0(8) . . ?
N7 C32 N4 116.9(6) . . ?
C21 C33 C55 123.1(8) . . ?
C49 C34 C23 115.7(7) . . ?
C46 C35 N17 130.3(7) . . ?
C46 C35 C41 119.6(7) . . ?
N17 C35 C41 110.0(6) . . ?
N59 C36 N13 117.0(6) . 1_455 ?
C52 C37 C14 114.7(7) . . ?
C50 C38 C16 115.8(8) . . ?
C55 C39 C25 117.1(8) . . ?
C26 C40 C43 116.7(7) . . ?
C47 C41 C35 122.0(7) . . ?
C47 C41 N9 132.6(7) . . ?
C35 C41 N9 105.4(6) . . ?
N18 C42 N11 114.0(7) . . ?
C50 C43 C40 120.7(9) . . ?
C47 C44 C58 121.2(8) . . ?
C58 C46 C35 118.5(8) . . ?
C44 C47 C41 118.0(8) . . ?
C20 C48 C54 120.5(7) . . ?
C34 C49 C52 120.9(7) . . ?
C38 C50 C43 123.8(9) . . ?
C37 C52 C49 123.9(7) . . ?
C1 C53 C29 115.7(8) 1_455 . ?
C30 C54 C48 121.8(8) . . ?
C39 C55 C33 120.4(8) . . ?
C22 C56 C1 123.0(8) . . ?
C46 C58 C44 120.6(8) . . ?
C36 N59 C29 103.0(6) . . ?
C36 N59 Cu2 122.0(5) . . ?
C29 N59 Cu2 134.0(5) . . ?
C53 C1 C56 121.6(8) 1_655 . ?
N8 B1 N4 108.6(6) . 1_455 ?
N8 B1 N11 111.4(6) . 2_566 ?
N4 B1 N11 105.1(5) 1_455 2_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.071
