# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Cho, Jaeheung'
_publ_contact_author_email       jaeheung@ewha.ac.kr

_publ_section_title              
;
Spectroscopic and Computational Characterization of CuII-OOR
(R = H or Cumyl) Complexes Bearing a Me6-tren Ligand
;
loop_
_publ_author_name
Yu.J.Choi
K.-B.Cho
M.Kubo
T.Ogura
K.Ken
J.Cho
W.Nam

# Attachment '- Complex 1 - 775689.cif'

#
data_cho146p-1
_database_code_depnum_ccdc_archive 'CCDC 775689'
#TrackingRef '- Complex 1 - 775689.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H73 B2 Cu N5'
_chemical_formula_weight         973.41

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                   11.9513(17)
_cell_length_b                   12.3535(18)
_cell_length_c                   18.160(3)
_cell_angle_alpha                90.838(3)
_cell_angle_beta                 91.333(3)
_cell_angle_gamma                90.275(3)
_cell_volume                     2680.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2615
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.75

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1038
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15072
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10297
_reflns_number_gt                4725
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         10297
_refine_ls_number_parameters     638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_restrained_S_all      0.735
_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 0.27672(3) 0.24492(3) 0.254698(19) 0.04638(12) Uani 1 1 d . . .
N1 N 0.36112(18) 0.12962(18) 0.30770(13) 0.0548(6) Uani 1 1 d . . .
C15 C 0.1569(2) 0.7563(2) 0.37791(14) 0.0419(7) Uani 1 1 d . . .
C21 C 0.3758(2) 0.7766(2) 0.41742(14) 0.0384(6) Uani 1 1 d . . .
C27 C 0.21649(18) 0.8347(2) 0.51140(14) 0.0390(7) Uani 1 1 d . . .
C22 C 0.4217(2) 0.7202(2) 0.35882(15) 0.0489(7) Uani 1 1 d . . .
H22 H 0.3790 0.6657 0.3361 0.059 Uiso 1 1 calc R . .
C33 C 0.2499(2) 0.6269(2) 0.48312(13) 0.0389(6) Uani 1 1 d . . .
N5 N 0.19453(19) 0.36171(19) 0.20501(14) 0.0629(7) Uani 1 1 d . . .
B1 B 0.2500(2) 0.7481(2) 0.44639(17) 0.0414(8) Uani 1 1 d . . .
C26 C 0.4468(2) 0.8553(2) 0.44907(14) 0.0485(7) Uani 1 1 d . . .
H26 H 0.4221 0.8950 0.4894 0.058 Uiso 1 1 calc R . .
C28 C 0.15541(19) 0.9292(2) 0.49908(15) 0.0460(7) Uani 1 1 d . . .
H28 H 0.1296 0.9430 0.4514 0.055 Uiso 1 1 calc R . .
N2 N 0.24688(19) 0.12693(18) 0.16986(13) 0.0611(7) Uani 1 1 d . . .
C25 C 0.5532(2) 0.8768(2) 0.42286(16) 0.0580(8) Uani 1 1 d . . .
H25 H 0.5972 0.9305 0.4455 0.070 Uiso 1 1 calc R . .
N3 N 0.42906(18) 0.33406(19) 0.26180(14) 0.0593(7) Uani 1 1 d . . .
C51 C 0.7262(2) 0.1376(2) 0.08942(13) 0.0406(7) Uani 1 1 d . . .
C56 C 0.7944(2) 0.0784(2) 0.13711(15) 0.0502(7) Uani 1 1 d . . .
H56 H 0.8648 0.1061 0.1500 0.060 Uiso 1 1 calc R . .
C45 C 0.76733(18) 0.3481(2) 0.12295(14) 0.0387(6) Uani 1 1 d . . .
C46 C 0.7557(2) 0.4582(2) 0.10818(15) 0.0494(7) Uani 1 1 d . . .
H46 H 0.7441 0.4784 0.0595 0.059 Uiso 1 1 calc R . .
N4 N 0.1667(2) 0.2445(2) 0.34682(14) 0.0697(7) Uani 1 1 d . . .
C39 C 0.8918(2) 0.2451(2) 0.02383(13) 0.0387(6) Uani 1 1 d . . .
C44 C 0.9668(2) 0.3310(2) 0.02228(15) 0.0520(8) Uani 1 1 d . . .
H44 H 0.9471 0.3960 0.0449 0.062 Uiso 1 1 calc R . .
C31 C 0.2281(2) 0.8945(2) 0.64084(15) 0.0526(8) Uani 1 1 d . . .
H31 H 0.2542 0.8820 0.6886 0.063 Uiso 1 1 calc R . .
C50 C 0.7855(2) 0.3265(2) 0.19773(16) 0.0520(7) Uani 1 1 d . . .
H50 H 0.7944 0.2549 0.2117 0.062 Uiso 1 1 calc R . .
C38 C 0.1579(2) 0.5868(2) 0.51927(16) 0.0585(8) Uani 1 1 d . . .
H38 H 0.0935 0.6288 0.5195 0.070 Uiso 1 1 calc R . .
C57 C 0.6789(2) 0.28929(19) -0.00997(14) 0.0411(7) Uani 1 1 d . . .
C12 C 0.1381(3) 0.3535(3) 0.37585(18) 0.0957(12) Uani 1 1 d . . .
H12A H 0.0895 0.3892 0.3411 0.144 Uiso 1 1 calc R . .
H12B H 0.2053 0.3954 0.3833 0.144 Uiso 1 1 calc R . .
H12C H 0.1009 0.3465 0.4218 0.144 Uiso 1 1 calc R . .
C30 C 0.1671(2) 0.9860(2) 0.62573(16) 0.0508(7) Uani 1 1 d . . .
H30 H 0.1503 1.0351 0.6631 0.061 Uiso 1 1 calc R . .
C29 C 0.1314(2) 1.0034(2) 0.55446(17) 0.0509(8) Uani 1 1 d . . .
H29 H 0.0908 1.0653 0.5433 0.061 Uiso 1 1 calc R . .
C49 C 0.7910(2) 0.4059(3) 0.25168(16) 0.0670(9) Uani 1 1 d . . .
H49 H 0.8039 0.3869 0.3005 0.080 Uiso 1 1 calc R . .
C32 C 0.2506(2) 0.8215(2) 0.58509(16) 0.0488(7) Uani 1 1 d . . .
H32 H 0.2909 0.7598 0.5971 0.059 Uiso 1 1 calc R . .
C55 C 0.7623(3) -0.0197(2) 0.16624(15) 0.0626(9) Uani 1 1 d . . .
H55 H 0.8103 -0.0553 0.1987 0.075 Uiso 1 1 calc R . .
C59 C 0.4995(2) 0.3611(2) -0.05318(19) 0.0723(9) Uani 1 1 d . . .
H59 H 0.4324 0.3942 -0.0415 0.087 Uiso 1 1 calc R . .
C58 C 0.5773(2) 0.3390(2) 0.00203(16) 0.0630(8) Uani 1 1 d . . .
H58 H 0.5603 0.3587 0.0501 0.076 Uiso 1 1 calc R . .
C47 C 0.7605(2) 0.5391(2) 0.16185(19) 0.0601(8) Uani 1 1 d . . .
H47 H 0.7522 0.6112 0.1488 0.072 Uiso 1 1 calc R . .
C40 C 0.9282(2) 0.1511(2) -0.01073(14) 0.0491(7) Uani 1 1 d . . .
H40 H 0.8820 0.0903 -0.0105 0.059 Uiso 1 1 calc R . .
C20 C 0.1777(2) 0.7894(2) 0.30781(16) 0.0539(8) Uani 1 1 d . . .
H20 H 0.2510 0.8077 0.2970 0.065 Uiso 1 1 calc R . .
C34 C 0.3410(2) 0.5594(2) 0.48777(16) 0.0649(9) Uani 1 1 d . . .
H34 H 0.4066 0.5811 0.4656 0.078 Uiso 1 1 calc R . .
C5 C 0.4709(2) 0.1727(3) 0.33331(17) 0.0763(10) Uani 1 1 d . . .
H5A H 0.5233 0.1136 0.3394 0.092 Uiso 1 1 calc R . .
H5B H 0.4633 0.2089 0.3807 0.092 Uiso 1 1 calc R . .
C52 C 0.6239(2) 0.0876(2) 0.07163(15) 0.0563(8) Uani 1 1 d . . .
H52 H 0.5751 0.1224 0.0393 0.068 Uiso 1 1 calc R . .
C42 C 1.1011(2) 0.2304(3) -0.04574(16) 0.0622(9) Uani 1 1 d . . .
H42 H 1.1696 0.2260 -0.0688 0.075 Uiso 1 1 calc R . .
C23 C 0.5276(2) 0.7403(2) 0.33208(15) 0.0558(8) Uani 1 1 d . . .
H23 H 0.5539 0.7000 0.2925 0.067 Uiso 1 1 calc R . .
C60 C 0.5202(3) 0.3349(2) -0.12408(18) 0.0671(9) Uani 1 1 d . . .
H60 H 0.4682 0.3496 -0.1615 0.081 Uiso 1 1 calc R . .
C41 C 1.0306(2) 0.1432(2) -0.04573(15) 0.0569(8) Uani 1 1 d . . .
H41 H 1.0507 0.0789 -0.0689 0.068 Uiso 1 1 calc R . .
C19 C 0.0976(3) 0.7975(2) 0.25198(16) 0.0616(8) Uani 1 1 d . . .
H19 H 0.1186 0.8213 0.2059 0.074 Uiso 1 1 calc R . .
C4 C 0.1280(2) 0.1181(2) 0.14393(18) 0.0868(11) Uani 1 1 d . . .
H4A H 0.1045 0.1858 0.1235 0.130 Uiso 1 1 calc R . .
H4B H 0.0817 0.1007 0.1847 0.130 Uiso 1 1 calc R . .
H4C H 0.1210 0.0621 0.1069 0.130 Uiso 1 1 calc R . .
C43 C 1.0697(2) 0.3249(3) -0.01131(17) 0.0647(9) Uani 1 1 d . . .
H43 H 1.1174 0.3846 -0.0105 0.078 Uiso 1 1 calc R . .
C24 C 0.5932(2) 0.8200(2) 0.36437(17) 0.0559(8) Uani 1 1 d . . .
H24 H 0.6639 0.8349 0.3466 0.067 Uiso 1 1 calc R . .
C36 C 0.2481(3) 0.4250(2) 0.55697(15) 0.0591(8) Uani 1 1 d . . .
H36 H 0.2474 0.3588 0.5807 0.071 Uiso 1 1 calc R . .
B2 B 0.7652(2) 0.2550(2) 0.05765(16) 0.0405(8) Uani 1 1 d . . .
C37 C 0.1553(2) 0.4891(2) 0.55476(16) 0.0629(9) Uani 1 1 d . . .
H37 H 0.0902 0.4668 0.5773 0.075 Uiso 1 1 calc R . .
C48 C 0.7775(2) 0.5127(3) 0.23424(18) 0.0673(9) Uani 1 1 d . . .
H48 H 0.7799 0.5662 0.2708 0.081 Uiso 1 1 calc R . .
C35 C 0.3408(2) 0.4608(3) 0.52359(18) 0.0773(10) Uani 1 1 d . . .
H35 H 0.4053 0.4189 0.5246 0.093 Uiso 1 1 calc R . .
C54 C 0.6597(3) -0.0650(3) 0.14737(19) 0.0733(10) Uani 1 1 d . . .
H54 H 0.6379 -0.1309 0.1669 0.088 Uiso 1 1 calc R . .
C62 C 0.6962(2) 0.2642(2) -0.08332(16) 0.0615(8) Uani 1 1 d . . .
H62 H 0.7629 0.2307 -0.0958 0.074 Uiso 1 1 calc R . .
C9 C 0.2951(3) 0.0939(3) 0.37081(18) 0.0821(11) Uani 1 1 d . . .
H9A H 0.3442 0.0614 0.4075 0.099 Uiso 1 1 calc R . .
H9B H 0.2404 0.0400 0.3544 0.099 Uiso 1 1 calc R . .
C17 C -0.0384(2) 0.7440(3) 0.3325(2) 0.0860(11) Uani 1 1 d . . .
H17 H -0.1127 0.7299 0.3430 0.103 Uiso 1 1 calc R . .
C18 C -0.0102(3) 0.7717(2) 0.26313(17) 0.0626(8) Uani 1 1 d . . .
H18 H -0.0633 0.7727 0.2249 0.075 Uiso 1 1 calc R . .
C13 C 0.1476(3) 0.4347(3) 0.18432(18) 0.0663(9) Uani 1 1 d . . .
C3 C 0.3155(3) 0.1491(3) 0.10566(17) 0.0873(11) Uani 1 1 d . . .
H3A H 0.3015 0.0945 0.0684 0.131 Uiso 1 1 calc R . .
H3B H 0.3932 0.1484 0.1202 0.131 Uiso 1 1 calc R . .
H3C H 0.2966 0.2188 0.0865 0.131 Uiso 1 1 calc R . .
C61 C 0.6188(3) 0.2865(3) -0.13925(17) 0.0769(10) Uani 1 1 d . . .
H61 H 0.6349 0.2680 -0.1877 0.092 Uiso 1 1 calc R . .
C16 C 0.0439(3) 0.7367(3) 0.38798(17) 0.0844(11) Uani 1 1 d . . .
H16 H 0.0215 0.7175 0.4347 0.101 Uiso 1 1 calc R . .
C8 C 0.4618(3) 0.3851(3) 0.19196(19) 0.1023(13) Uani 1 1 d . . .
H8A H 0.4106 0.4423 0.1803 0.153 Uiso 1 1 calc R . .
H8B H 0.4599 0.3318 0.1530 0.153 Uiso 1 1 calc R . .
H8C H 0.5362 0.4143 0.1975 0.153 Uiso 1 1 calc R . .
C6 C 0.5147(2) 0.2507(3) 0.2787(2) 0.0895(12) Uani 1 1 d . . .
H6A H 0.5820 0.2855 0.2986 0.107 Uiso 1 1 calc R . .
H6B H 0.5337 0.2122 0.2338 0.107 Uiso 1 1 calc R . .
C10 C 0.2374(3) 0.1883(3) 0.40356(19) 0.0929(12) Uani 1 1 d . . .
H10A H 0.2926 0.2387 0.4243 0.111 Uiso 1 1 calc R . .
H10B H 0.1906 0.1643 0.4431 0.111 Uiso 1 1 calc R . .
C1 C 0.3785(3) 0.0378(2) 0.2547(2) 0.0800(10) Uani 1 1 d . . .
H1A H 0.4437 0.0523 0.2255 0.096 Uiso 1 1 calc R . .
H1B H 0.3917 -0.0283 0.2816 0.096 Uiso 1 1 calc R . .
C53 C 0.5910(3) -0.0114(3) 0.09968(19) 0.0727(10) Uani 1 1 d . . .
H53 H 0.5218 -0.0410 0.0858 0.087 Uiso 1 1 calc R . .
C2 C 0.2796(3) 0.0239(2) 0.20575(19) 0.0889(11) Uani 1 1 d . . .
H2A H 0.2175 -0.0025 0.2340 0.107 Uiso 1 1 calc R . .
H2B H 0.2955 -0.0300 0.1681 0.107 Uiso 1 1 calc R . .
C7 C 0.4260(3) 0.4190(3) 0.3185(2) 0.1116(14) Uani 1 1 d . . .
H7A H 0.4077 0.3876 0.3648 0.167 Uiso 1 1 calc R . .
H7B H 0.3705 0.4715 0.3052 0.167 Uiso 1 1 calc R . .
H7C H 0.4980 0.4536 0.3229 0.167 Uiso 1 1 calc R . .
C11 C 0.0626(3) 0.1855(3) 0.3315(2) 0.1209(15) Uani 1 1 d . . .
H11A H 0.0202 0.1818 0.3756 0.181 Uiso 1 1 calc R . .
H11B H 0.0793 0.1135 0.3145 0.181 Uiso 1 1 calc R . .
H11C H 0.0198 0.2222 0.2942 0.181 Uiso 1 1 calc R . .
C14 C 0.0860(3) 0.5296(3) 0.1606(2) 0.1193(15) Uani 1 1 d . . .
H14A H 0.0083 0.5112 0.1535 0.179 Uiso 1 1 calc R . .
H14B H 0.1153 0.5547 0.1151 0.179 Uiso 1 1 calc R . .
H14C H 0.0935 0.5858 0.1975 0.179 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0462(2) 0.0447(2) 0.0484(2) 0.00420(16) 0.00149(16) -0.00052(16)
N1 0.0572(16) 0.0497(16) 0.0576(18) 0.0104(13) -0.0043(13) -0.0021(13)
C15 0.0410(16) 0.0436(17) 0.0411(18) 0.0036(14) 0.0002(13) -0.0099(13)
C21 0.0440(16) 0.0400(17) 0.0311(16) 0.0013(13) -0.0004(13) -0.0019(14)
C27 0.0301(14) 0.0474(18) 0.0398(18) 0.0081(14) 0.0022(12) -0.0072(13)
C22 0.0449(17) 0.0482(18) 0.053(2) -0.0048(15) 0.0008(15) -0.0065(14)
C33 0.0365(15) 0.0458(17) 0.0345(17) -0.0013(13) 0.0013(12) -0.0013(14)
N5 0.0656(17) 0.0469(17) 0.076(2) 0.0036(14) -0.0014(14) 0.0095(14)
B1 0.0380(18) 0.047(2) 0.039(2) 0.0026(16) 0.0022(15) -0.0035(16)
C26 0.0502(18) 0.0513(19) 0.0439(19) -0.0065(14) 0.0046(14) -0.0054(15)
C28 0.0442(16) 0.056(2) 0.0377(18) 0.0087(15) 0.0021(13) -0.0012(15)
N2 0.0709(17) 0.0515(17) 0.0603(18) -0.0045(13) -0.0132(14) 0.0086(14)
C25 0.0509(19) 0.057(2) 0.066(2) -0.0033(17) -0.0004(16) -0.0187(16)
N3 0.0550(15) 0.0518(16) 0.0711(19) 0.0106(14) 0.0015(13) -0.0078(13)
C51 0.0409(16) 0.0487(19) 0.0323(17) -0.0033(14) 0.0075(13) 0.0030(14)
C56 0.0572(18) 0.0475(19) 0.0461(19) 0.0001(15) 0.0042(15) 0.0041(16)
C45 0.0326(14) 0.0460(18) 0.0376(18) -0.0008(13) 0.0053(12) 0.0008(13)
C46 0.0527(17) 0.051(2) 0.045(2) -0.0039(16) 0.0087(14) 0.0011(15)
N4 0.0591(17) 0.084(2) 0.067(2) 0.0010(17) 0.0163(15) -0.0041(16)
C39 0.0449(16) 0.0414(17) 0.0298(16) 0.0040(13) -0.0006(12) 0.0049(14)
C44 0.0546(19) 0.0466(19) 0.056(2) 0.0027(15) 0.0118(15) 0.0055(16)
C31 0.0566(19) 0.062(2) 0.0386(19) 0.0010(16) -0.0045(15) -0.0060(17)
C50 0.0604(18) 0.0501(19) 0.045(2) -0.0023(16) 0.0023(15) -0.0054(15)
C38 0.0493(18) 0.052(2) 0.075(2) 0.0126(17) 0.0109(16) 0.0057(15)
C57 0.0445(16) 0.0419(17) 0.0371(18) 0.0002(13) 0.0051(13) 0.0035(13)
C12 0.090(3) 0.121(3) 0.076(3) -0.022(2) 0.026(2) 0.013(2)
C30 0.0484(18) 0.055(2) 0.049(2) -0.0097(16) 0.0125(15) -0.0074(16)
C29 0.0488(17) 0.0485(19) 0.056(2) 0.0039(16) 0.0099(16) 0.0086(14)
C49 0.089(2) 0.071(2) 0.041(2) -0.0078(18) 0.0013(17) -0.019(2)
C32 0.0481(17) 0.0495(19) 0.048(2) 0.0032(16) -0.0050(15) 0.0037(14)
C55 0.087(2) 0.053(2) 0.048(2) 0.0045(16) 0.0069(18) 0.0167(19)
C59 0.062(2) 0.091(3) 0.064(3) -0.011(2) -0.0094(19) 0.0335(18)
C58 0.0572(19) 0.091(2) 0.041(2) -0.0103(17) -0.0009(16) 0.0213(18)
C47 0.066(2) 0.046(2) 0.069(3) -0.0059(18) 0.0133(18) -0.0038(16)
C40 0.0500(18) 0.054(2) 0.0437(19) -0.0016(15) 0.0040(14) 0.0033(15)
C20 0.0477(17) 0.067(2) 0.047(2) 0.0100(16) -0.0017(15) -0.0045(15)
C34 0.0438(18) 0.072(2) 0.080(2) 0.0342(19) 0.0056(16) -0.0022(17)
C5 0.056(2) 0.094(3) 0.079(3) 0.023(2) -0.0175(18) -0.0084(19)
C52 0.0534(19) 0.064(2) 0.052(2) 0.0040(16) 0.0014(15) -0.0030(17)
C42 0.053(2) 0.076(2) 0.059(2) 0.0099(19) 0.0209(16) 0.0118(19)
C23 0.0504(19) 0.066(2) 0.051(2) -0.0075(16) 0.0094(15) 0.0049(16)
C60 0.074(2) 0.075(2) 0.051(2) 0.0027(18) -0.0212(18) 0.0178(19)
C41 0.062(2) 0.061(2) 0.048(2) -0.0012(16) 0.0113(16) 0.0149(18)
C19 0.067(2) 0.071(2) 0.047(2) 0.0120(16) -0.0036(17) 0.0006(18)
C4 0.083(2) 0.091(3) 0.084(3) -0.016(2) -0.028(2) -0.013(2)
C43 0.056(2) 0.063(2) 0.076(2) 0.0109(19) 0.0207(17) -0.0056(17)
C24 0.0421(18) 0.067(2) 0.059(2) 0.0108(18) 0.0068(16) -0.0077(16)
C36 0.071(2) 0.048(2) 0.058(2) 0.0152(16) 0.0015(17) 0.0008(18)
B2 0.0463(19) 0.041(2) 0.034(2) -0.0011(15) 0.0047(15) 0.0048(16)
C37 0.058(2) 0.059(2) 0.072(2) 0.0157(18) 0.0117(17) -0.0087(17)
C48 0.072(2) 0.070(3) 0.059(2) -0.0268(19) 0.0138(18) -0.0192(19)
C35 0.054(2) 0.083(3) 0.097(3) 0.037(2) 0.0057(19) 0.0157(19)
C54 0.100(3) 0.052(2) 0.069(3) 0.0035(19) 0.026(2) -0.009(2)
C62 0.0594(19) 0.078(2) 0.047(2) -0.0026(17) 0.0015(16) 0.0228(17)
C9 0.093(3) 0.086(3) 0.068(3) 0.032(2) 0.004(2) -0.005(2)
C17 0.059(2) 0.111(3) 0.088(3) 0.030(2) -0.020(2) -0.033(2)
C18 0.073(2) 0.064(2) 0.050(2) 0.0027(17) -0.0196(17) -0.0005(18)
C13 0.074(2) 0.048(2) 0.077(3) -0.0028(18) -0.0072(18) 0.0056(18)
C3 0.098(3) 0.105(3) 0.060(3) -0.016(2) 0.013(2) 0.012(2)
C61 0.086(2) 0.109(3) 0.036(2) -0.0069(18) -0.0056(18) 0.027(2)
C16 0.066(2) 0.132(3) 0.055(2) 0.039(2) -0.0162(18) -0.037(2)
C8 0.085(2) 0.111(3) 0.112(3) 0.040(3) 0.023(2) -0.029(2)
C6 0.049(2) 0.104(3) 0.115(3) 0.022(2) -0.0134(19) -0.012(2)
C10 0.107(3) 0.110(3) 0.063(3) 0.018(2) 0.026(2) -0.014(3)
C1 0.090(3) 0.055(2) 0.095(3) 0.009(2) -0.017(2) 0.019(2)
C53 0.070(2) 0.070(3) 0.077(3) 0.002(2) 0.009(2) -0.020(2)
C2 0.127(3) 0.048(2) 0.090(3) -0.0064(19) -0.018(2) 0.014(2)
C7 0.112(3) 0.093(3) 0.128(4) -0.047(3) 0.007(3) -0.040(2)
C11 0.073(3) 0.166(4) 0.124(4) -0.024(3) 0.034(2) -0.054(3)
C14 0.133(3) 0.061(3) 0.162(4) 0.000(2) -0.050(3) 0.040(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.968(2) . ?
Cu1 N1 1.995(2) . ?
Cu1 N3 2.124(2) . ?
Cu1 N2 2.128(2) . ?
Cu1 N4 2.152(2) . ?
N1 C5 1.476(3) . ?
N1 C9 1.478(3) . ?
N1 C1 1.495(4) . ?
C15 C20 1.370(3) . ?
C15 C16 1.389(3) . ?
C15 B1 1.653(4) . ?
C21 C22 1.388(3) . ?
C21 C26 1.396(3) . ?
C21 B1 1.642(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.402(3) . ?
C27 B1 1.639(4) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C33 C34 1.376(3) . ?
C33 C38 1.387(3) . ?
C33 B1 1.648(4) . ?
N5 C13 1.129(3) . ?
C26 C25 1.393(3) . ?
C26 H26 0.9300 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
N2 C3 1.469(3) . ?
N2 C2 1.489(3) . ?
N2 C4 1.490(3) . ?
C25 C24 1.362(4) . ?
C25 H25 0.9300 . ?
N3 C7 1.461(4) . ?
N3 C6 1.485(3) . ?
N3 C8 1.485(3) . ?
C51 C56 1.393(3) . ?
C51 C52 1.396(3) . ?
C51 B2 1.639(4) . ?
C56 C55 1.386(3) . ?
C56 H56 0.9300 . ?
C45 C46 1.398(3) . ?
C45 C50 1.400(3) . ?
C45 B2 1.639(4) . ?
C46 C47 1.386(4) . ?
C46 H46 0.9300 . ?
N4 C11 1.458(3) . ?
N4 C12 1.484(4) . ?
N4 C10 1.498(4) . ?
C39 C44 1.387(3) . ?
C39 C40 1.389(3) . ?
C39 B2 1.650(4) . ?
C44 C43 1.387(3) . ?
C44 H44 0.9300 . ?
C31 C30 1.375(3) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C50 C49 1.377(4) . ?
C50 H50 0.9300 . ?
C38 C37 1.377(3) . ?
C38 H38 0.9300 . ?
C57 C62 1.384(3) . ?
C57 C58 1.385(3) . ?
C57 B2 1.647(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 C29 1.374(3) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C49 C48 1.370(4) . ?
C49 H49 0.9300 . ?
C32 H32 0.9300 . ?
C55 C54 1.380(4) . ?
C55 H55 0.9300 . ?
C59 C60 1.352(4) . ?
C59 C58 1.382(4) . ?
C59 H59 0.9300 . ?
C58 H58 0.9300 . ?
C47 C48 1.370(4) . ?
C47 H47 0.9300 . ?
C40 C41 1.395(3) . ?
C40 H40 0.9300 . ?
C20 C19 1.383(3) . ?
C20 H20 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9300 . ?
C5 C6 1.495(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C52 C53 1.391(3) . ?
C52 H52 0.9300 . ?
C42 C41 1.364(3) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9300 . ?
C23 C24 1.371(3) . ?
C23 H23 0.9300 . ?
C60 C61 1.357(4) . ?
C60 H60 0.9300 . ?
C41 H41 0.9300 . ?
C19 C18 1.347(3) . ?
C19 H19 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C43 H43 0.9300 . ?
C24 H24 0.9300 . ?
C36 C35 1.352(3) . ?
C36 C37 1.366(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C48 H48 0.9300 . ?
C35 H35 0.9300 . ?
C54 C53 1.361(4) . ?
C54 H54 0.9300 . ?
C62 C61 1.389(4) . ?
C62 H62 0.9300 . ?
C9 C10 1.482(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 C18 1.360(4) . ?
C17 C16 1.395(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C13 C14 1.453(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C61 H61 0.9300 . ?
C16 H16 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 C2 1.470(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C53 H53 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
N5 Cu1 N1 178.22(11) . . ?
N5 Cu1 N3 93.71(9) . . ?
N1 Cu1 N3 85.36(9) . . ?
N5 Cu1 N2 95.43(10) . . ?
N1 Cu1 N2 86.35(9) . . ?
N3 Cu1 N2 121.25(10) . . ?
N5 Cu1 N4 93.27(10) . . ?
N1 Cu1 N4 85.89(10) . . ?
N3 Cu1 N4 119.81(10) . . ?
N2 Cu1 N4 117.40(10) . . ?
C5 N1 C9 110.5(2) . . ?
C5 N1 C1 109.3(2) . . ?
C9 N1 C1 110.7(3) . . ?
C5 N1 Cu1 109.47(17) . . ?
C9 N1 Cu1 108.86(18) . . ?
C1 N1 Cu1 107.92(18) . . ?
C20 C15 C16 111.9(2) . . ?
C20 C15 B1 126.1(2) . . ?
C16 C15 B1 121.9(2) . . ?
C22 C21 C26 113.9(2) . . ?
C22 C21 B1 121.4(2) . . ?
C26 C21 B1 124.6(2) . . ?
C28 C27 C32 113.7(2) . . ?
C28 C27 B1 124.1(2) . . ?
C32 C27 B1 122.2(2) . . ?
C23 C22 C21 124.0(3) . . ?
C23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C34 C33 C38 112.7(2) . . ?
C34 C33 B1 125.1(2) . . ?
C38 C33 B1 121.9(2) . . ?
C13 N5 Cu1 171.9(3) . . ?
C27 B1 C21 109.5(2) . . ?
C27 B1 C33 107.1(2) . . ?
C21 B1 C33 109.6(2) . . ?
C27 B1 C15 108.8(2) . . ?
C21 B1 C15 110.3(2) . . ?
C33 B1 C15 111.5(2) . . ?
C25 C26 C21 122.8(3) . . ?
C25 C26 H26 118.6 . . ?
C21 C26 H26 118.6 . . ?
C29 C28 C27 123.2(3) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C3 N2 C2 111.7(2) . . ?
C3 N2 C4 107.9(2) . . ?
C2 N2 C4 108.8(2) . . ?
C3 N2 Cu1 110.84(19) . . ?
C2 N2 Cu1 103.09(18) . . ?
C4 N2 Cu1 114.48(18) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C7 N3 C6 112.2(3) . . ?
C7 N3 C8 107.8(3) . . ?
C6 N3 C8 106.7(2) . . ?
C7 N3 Cu1 111.78(19) . . ?
C6 N3 Cu1 103.82(17) . . ?
C8 N3 Cu1 114.52(19) . . ?
C56 C51 C52 114.0(2) . . ?
C56 C51 B2 121.9(2) . . ?
C52 C51 B2 124.0(2) . . ?
C55 C56 C51 123.1(3) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C46 C45 C50 113.5(2) . . ?
C46 C45 B2 122.4(2) . . ?
C50 C45 B2 124.0(2) . . ?
C47 C46 C45 123.8(3) . . ?
C47 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
C11 N4 C12 108.1(3) . . ?
C11 N4 C10 111.2(3) . . ?
C12 N4 C10 108.5(3) . . ?
C11 N4 Cu1 113.0(2) . . ?
C12 N4 Cu1 114.60(19) . . ?
C10 N4 Cu1 101.21(17) . . ?
C44 C39 C40 114.5(2) . . ?
C44 C39 B2 123.4(2) . . ?
C40 C39 B2 121.9(2) . . ?
C43 C44 C39 123.3(3) . . ?
C43 C44 H44 118.4 . . ?
C39 C44 H44 118.4 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C49 C50 C45 123.4(3) . . ?
C49 C50 H50 118.3 . . ?
C45 C50 H50 118.3 . . ?
C37 C38 C33 124.5(3) . . ?
C37 C38 H38 117.8 . . ?
C33 C38 H38 117.8 . . ?
C62 C57 C58 113.4(2) . . ?
C62 C57 B2 123.7(2) . . ?
C58 C57 B2 122.7(2) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C31 C32 C27 124.0(3) . . ?
C31 C32 H32 118.0 . . ?
C27 C32 H32 118.0 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C58 C57 123.9(3) . . ?
C59 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C39 C40 C41 123.3(3) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C15 C20 C19 124.8(3) . . ?
C15 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
C33 C34 C35 124.0(2) . . ?
C33 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
N1 C5 C6 110.0(2) . . ?
N1 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C53 C52 C51 123.6(3) . . ?
C53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C59 C60 C61 118.2(3) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C35 C36 C37 117.9(3) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C51 B2 C45 111.0(2) . . ?
C51 B2 C57 109.0(2) . . ?
C45 B2 C57 110.5(2) . . ?
C51 B2 C39 109.7(2) . . ?
C45 B2 C39 108.7(2) . . ?
C57 B2 C39 107.8(2) . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C47 C48 C49 118.7(3) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C53 C54 C55 118.6(3) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C57 C62 C61 123.2(3) . . ?
C57 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
N1 C9 C10 109.4(3) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
N5 C13 C14 177.8(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C60 C61 C62 120.8(3) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C15 C16 C17 124.3(3) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C6 C5 110.1(2) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C9 C10 N4 110.9(3) . . ?
C9 C10 H10A 109.5 . . ?
N4 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C2 C1 N1 110.2(2) . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C1 C2 N2 111.9(3) . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
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 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
N5 Cu1 N1 C5 -49(3) . . . . ?
N3 Cu1 N1 C5 9.34(19) . . . . ?
N2 Cu1 N1 C5 131.1(2) . . . . ?
N4 Cu1 N1 C5 -111.1(2) . . . . ?
N5 Cu1 N1 C9 72(3) . . . . ?
N3 Cu1 N1 C9 130.2(2) . . . . ?
N2 Cu1 N1 C9 -108.0(2) . . . . ?
N4 Cu1 N1 C9 9.9(2) . . . . ?
N5 Cu1 N1 C1 -168(3) . . . . ?
N3 Cu1 N1 C1 -109.5(2) . . . . ?
N2 Cu1 N1 C1 12.23(19) . . . . ?
N4 Cu1 N1 C1 130.1(2) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
B1 C21 C22 C23 -179.8(2) . . . . ?
N1 Cu1 N5 C13 -16(4) . . . . ?
N3 Cu1 N5 C13 -74.0(18) . . . . ?
N2 Cu1 N5 C13 164.1(18) . . . . ?
N4 Cu1 N5 C13 46.2(18) . . . . ?
C28 C27 B1 C21 94.4(3) . . . . ?
C32 C27 B1 C21 -83.4(3) . . . . ?
C28 C27 B1 C33 -146.9(2) . . . . ?
C32 C27 B1 C33 35.3(3) . . . . ?
C28 C27 B1 C15 -26.2(3) . . . . ?
C32 C27 B1 C15 156.0(2) . . . . ?
C22 C21 B1 C27 -175.5(2) . . . . ?
C26 C21 B1 C27 6.2(3) . . . . ?
C22 C21 B1 C33 67.3(3) . . . . ?
C26 C21 B1 C33 -111.0(3) . . . . ?
C22 C21 B1 C15 -55.8(3) . . . . ?
C26 C21 B1 C15 125.9(3) . . . . ?
C34 C33 B1 C27 -119.5(3) . . . . ?
C38 C33 B1 C27 54.2(3) . . . . ?
C34 C33 B1 C21 -0.9(4) . . . . ?
C38 C33 B1 C21 172.9(2) . . . . ?
C34 C33 B1 C15 121.6(3) . . . . ?
C38 C33 B1 C15 -64.7(3) . . . . ?
C20 C15 B1 C27 115.7(3) . . . . ?
C16 C15 B1 C27 -59.4(3) . . . . ?
C20 C15 B1 C21 -4.4(4) . . . . ?
C16 C15 B1 C21 -179.5(3) . . . . ?
C20 C15 B1 C33 -126.4(3) . . . . ?
C16 C15 B1 C33 58.5(3) . . . . ?
C22 C21 C26 C25 1.5(4) . . . . ?
B1 C21 C26 C25 179.9(2) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
B1 C27 C28 C29 -177.6(2) . . . . ?
N5 Cu1 N2 C3 73.75(19) . . . . ?
N1 Cu1 N2 C3 -106.26(19) . . . . ?
N3 Cu1 N2 C3 -23.9(2) . . . . ?
N4 Cu1 N2 C3 170.28(18) . . . . ?
N5 Cu1 N2 C2 -166.59(19) . . . . ?
N1 Cu1 N2 C2 13.40(19) . . . . ?
N3 Cu1 N2 C2 95.7(2) . . . . ?
N4 Cu1 N2 C2 -70.1(2) . . . . ?
N5 Cu1 N2 C4 -48.6(2) . . . . ?
N1 Cu1 N2 C4 131.4(2) . . . . ?
N3 Cu1 N2 C4 -146.30(18) . . . . ?
N4 Cu1 N2 C4 47.9(2) . . . . ?
C21 C26 C25 C24 -0.6(4) . . . . ?
N5 Cu1 N3 C7 74.6(2) . . . . ?
N1 Cu1 N3 C7 -103.9(2) . . . . ?
N2 Cu1 N3 C7 173.2(2) . . . . ?
N4 Cu1 N3 C7 -21.3(3) . . . . ?
N5 Cu1 N3 C6 -164.3(2) . . . . ?
N1 Cu1 N3 C6 17.2(2) . . . . ?
N2 Cu1 N3 C6 -65.6(2) . . . . ?
N4 Cu1 N3 C6 99.8(2) . . . . ?
N5 Cu1 N3 C8 -48.3(2) . . . . ?
N1 Cu1 N3 C8 133.2(2) . . . . ?
N2 Cu1 N3 C8 50.3(2) . . . . ?
N4 Cu1 N3 C8 -144.2(2) . . . . ?
C52 C51 C56 C55 -1.9(4) . . . . ?
B2 C51 C56 C55 178.3(2) . . . . ?
C50 C45 C46 C47 -0.6(4) . . . . ?
B2 C45 C46 C47 -178.0(2) . . . . ?
N5 Cu1 N4 C11 80.1(2) . . . . ?
N1 Cu1 N4 C11 -101.5(2) . . . . ?
N3 Cu1 N4 C11 176.2(2) . . . . ?
N2 Cu1 N4 C11 -17.8(3) . . . . ?
N5 Cu1 N4 C12 -44.4(2) . . . . ?
N1 Cu1 N4 C12 134.0(2) . . . . ?
N3 Cu1 N4 C12 51.8(2) . . . . ?
N2 Cu1 N4 C12 -142.2(2) . . . . ?
N5 Cu1 N4 C10 -160.9(2) . . . . ?
N1 Cu1 N4 C10 17.5(2) . . . . ?
N3 Cu1 N4 C10 -64.7(2) . . . . ?
N2 Cu1 N4 C10 101.3(2) . . . . ?
C40 C39 C44 C43 0.4(4) . . . . ?
B2 C39 C44 C43 -174.8(2) . . . . ?
C46 C45 C50 C49 0.3(4) . . . . ?
B2 C45 C50 C49 177.6(2) . . . . ?
C34 C33 C38 C37 -1.4(4) . . . . ?
B1 C33 C38 C37 -175.9(3) . . . . ?
C32 C31 C30 C29 -1.1(4) . . . . ?
C31 C30 C29 C28 0.8(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C45 C50 C49 C48 0.5(4) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
C28 C27 C32 C31 -0.7(4) . . . . ?
B1 C27 C32 C31 177.3(2) . . . . ?
C51 C56 C55 C54 1.4(4) . . . . ?
C60 C59 C58 C57 -0.5(5) . . . . ?
C62 C57 C58 C59 0.5(4) . . . . ?
B2 C57 C58 C59 -174.8(3) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C44 C39 C40 C41 -1.3(4) . . . . ?
B2 C39 C40 C41 174.0(2) . . . . ?
C16 C15 C20 C19 -3.1(4) . . . . ?
B1 C15 C20 C19 -178.6(3) . . . . ?
C38 C33 C34 C35 1.0(4) . . . . ?
B1 C33 C34 C35 175.3(3) . . . . ?
C9 N1 C5 C6 -154.8(3) . . . . ?
C1 N1 C5 C6 83.1(3) . . . . ?
Cu1 N1 C5 C6 -34.9(3) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
B2 C51 C52 C53 -179.1(2) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C43 C42 C41 C40 -0.2(4) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C15 C20 C19 C18 -0.5(5) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C39 C44 C43 C42 0.5(4) . . . . ?
C26 C25 C24 C23 -0.6(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C56 C51 B2 C45 -70.3(3) . . . . ?
C52 C51 B2 C45 110.0(3) . . . . ?
C56 C51 B2 C57 167.8(2) . . . . ?
C52 C51 B2 C57 -11.9(3) . . . . ?
C56 C51 B2 C39 50.0(3) . . . . ?
C52 C51 B2 C39 -129.8(2) . . . . ?
C46 C45 B2 C51 -155.3(2) . . . . ?
C50 C45 B2 C51 27.6(3) . . . . ?
C46 C45 B2 C57 -34.2(3) . . . . ?
C50 C45 B2 C57 148.7(2) . . . . ?
C46 C45 B2 C39 83.9(3) . . . . ?
C50 C45 B2 C39 -93.2(3) . . . . ?
C62 C57 B2 C51 -91.5(3) . . . . ?
C58 C57 B2 C51 83.3(3) . . . . ?
C62 C57 B2 C45 146.2(2) . . . . ?
C58 C57 B2 C45 -39.0(3) . . . . ?
C62 C57 B2 C39 27.5(3) . . . . ?
C58 C57 B2 C39 -157.7(2) . . . . ?
C44 C39 B2 C51 -151.2(2) . . . . ?
C40 C39 B2 C51 33.9(3) . . . . ?
C44 C39 B2 C45 -29.6(3) . . . . ?
C40 C39 B2 C45 155.5(2) . . . . ?
C44 C39 B2 C57 90.3(3) . . . . ?
C40 C39 B2 C57 -84.6(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C33 C38 C37 C36 1.0(5) . . . . ?
C46 C47 C48 C49 0.8(4) . . . . ?
C50 C49 C48 C47 -1.1(4) . . . . ?
C37 C36 C35 C34 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C56 C55 C54 C53 0.0(4) . . . . ?
C58 C57 C62 C61 -0.2(4) . . . . ?
B2 C57 C62 C61 175.1(3) . . . . ?
C5 N1 C9 C10 83.5(3) . . . . ?
C1 N1 C9 C10 -155.2(3) . . . . ?
Cu1 N1 C9 C10 -36.7(3) . . . . ?
C20 C19 C18 C17 4.1(5) . . . . ?
C16 C17 C18 C19 -3.9(5) . . . . ?
Cu1 N5 C13 C14 -20(11) . . . . ?
C59 C60 C61 C62 0.2(5) . . . . ?
C57 C62 C61 C60 -0.2(5) . . . . ?
C20 C15 C16 C17 3.3(5) . . . . ?
B1 C15 C16 C17 179.0(3) . . . . ?
C18 C17 C16 C15 0.1(6) . . . . ?
C7 N3 C6 C5 80.0(3) . . . . ?
C8 N3 C6 C5 -162.1(3) . . . . ?
Cu1 N3 C6 C5 -40.8(3) . . . . ?
N1 C5 C6 N3 52.2(4) . . . . ?
N1 C9 C10 N4 55.8(4) . . . . ?
C11 N4 C10 C9 77.4(3) . . . . ?
C12 N4 C10 C9 -163.8(3) . . . . ?
Cu1 N4 C10 C9 -42.9(3) . . . . ?
C5 N1 C1 C2 -156.0(2) . . . . ?
C9 N1 C1 C2 82.0(3) . . . . ?
Cu1 N1 C1 C2 -37.0(3) . . . . ?
C55 C54 C53 C52 -0.8(5) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
N1 C1 C2 N2 52.2(4) . . . . ?
C3 N2 C2 C1 81.0(3) . . . . ?
C4 N2 C2 C1 -160.0(3) . . . . ?
Cu1 N2 C2 C1 -38.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049