Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Benisvy, Laurent'
'Blake, A.'
'Collison, D.'
'Davies, E. Stephen'
'Garner, C.'
'McInnes, E.'
'McMaster, Jon'
'Whittaker, Gavin'
'Wilson, Claire'



_publ_contact_author_name     	'Prof C Garner'  
_publ_contact_author_address 
;
School of Chemistry
The University of Nottingham
University Park
Nottingham
NR2 2RD
UNITED KINGDOM
;

_publ_contact_author_email       'DAVE.GARNER@NOTTINGHAM.AC.UK'

_publ_section_title		
;
A Phenoxyl Radical Complex of Copper (II)
;

data_cuotbu ([Cu(L)2])

_database_code_CSD	167603


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ?
_chemical_melting_point           ? 
_chemical_formula_moiety          '[Cu(L)2].4DMF'
_chemical_formula_sum 
'C70 H90 Cu N8 O6' 
_chemical_formula_weight          1203.04 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cu'  'Cu'   0.3201   1.2651 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'C2/c' 

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' 
'-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                    29.090(2) 
_cell_length_b                    13.2462(9) 
_cell_length_c                    18.6300(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.5060(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      6632.0(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     5987 
_cell_measurement_theta_min       2.27 
_cell_measurement_theta_max       28.37 

_exptl_crystal_description        Block
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.205 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2572 
_exptl_absorpt_coefficient_mu     0.386 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.823 
_exptl_absorpt_correction_T_max   0.928 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(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 SMART CCD area detector'
_diffrn_measurement_method        omega
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             30269
_diffrn_reflns_av_R_equivalents   0.035 
_diffrn_reflns_av_sigmaI/netI     0.0340 
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        39 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.71 
_diffrn_reflns_theta_max          28.98 
_reflns_number_total              8328 
_reflns_number_gt                 6303 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.0676P)^2^+1.1968P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'geometrically placed' 
_refine_ls_hydrogen_treatment     riding model 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8001 
_refine_ls_number_parameters      379 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0559 
_refine_ls_R_factor_gt            0.0399 
_refine_ls_wR_factor_ref          0.1124 
_refine_ls_wR_factor_gt           0.1049 
_refine_ls_goodness_of_fit_ref    1.044 
_refine_ls_restrained_S_all       1.044 
_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 0.0000 0.648496(19) 0.2500 0.01635(8) Uani 1 2 d S . . 
O1 O 0.04228(4) 0.75314(8) 0.24161(7) 0.0218(2) Uani 1 1 d . . . 
C1 C 0.07024(5) 0.56869(11) 0.18937(9) 0.0171(3) Uani 1 1 d . . . 
N2 N 0.08019(5) 0.49077(10) 0.15047(7) 0.0186(3) Uani 1 1 d . . . 
H2A H 0.1074 0.4836 0.1409 0.022 Uiso 1 1 calc R . . 
C3 C 0.04067(6) 0.42450(12) 0.12826(9) 0.0189(3) Uani 1 1 d . . . 
C4 C 0.00685(6) 0.46390(11) 0.15519(9) 0.0184(3) Uani 1 1 d . . . 
N5 N 0.02557(5) 0.55475(10) 0.19288(7) 0.0172(3) Uani 1 1 d . . . 
C6 C 0.04024(6) 0.33322(12) 0.08239(9) 0.0199(3) Uani 1 1 d . . . 
C7 C 0.07362(6) 0.25518(13) 0.11567(10) 0.0261(4) Uani 1 1 d . . . 
H7A H 0.0962 0.2601 0.1682 0.031 Uiso 1 1 calc R . . 
C8 C 0.07403(7) 0.16987(13) 0.07224(11) 0.0310(4) Uani 1 1 d . . . 
H8A H 0.0968 0.1166 0.0952 0.037 Uiso 1 1 calc R . . 
C9 C 0.04130(8) 0.16261(13) -0.00433(11) 0.0333(4) Uani 1 1 d . . . 
H9A H 0.0414 0.1041 -0.0338 0.040 Uiso 1 1 calc R . . 
C10 C 0.00844(8) 0.24017(15) -0.03807(11) 0.0372(4) Uani 1 1 d . . . 
H10A H -0.0138 0.2354 -0.0908 0.045 Uiso 1 1 calc R . . 
C11 C 0.00798(7) 0.32569(14) 0.00541(10) 0.0295(4) Uani 1 1 d . . . 
H11A H -0.0146 0.3791 -0.0180 0.035 Uiso 1 1 calc R . . 
C12 C -0.04050(6) 0.41877(12) 0.15106(9) 0.0204(3) Uani 1 1 d . . . 
C13 C -0.04340(7) 0.31448(14) 0.16000(10) 0.0275(4) Uani 1 1 d . . . 
H13A H -0.0154 0.2731 0.1667 0.033 Uiso 1 1 calc R . . 
C14 C -0.08699(8) 0.27135(15) 0.15914(11) 0.0371(5) Uani 1 1 d . . . 
H14A H -0.0886 0.2004 0.1650 0.045 Uiso 1 1 calc R . . 
C15 C -0.12808(7) 0.33006(17) 0.14992(12) 0.0406(5) Uani 1 1 d . . . 
H15A H -0.1577 0.2999 0.1501 0.049 Uiso 1 1 calc R . . 
C16 C -0.12572(7) 0.43341(17) 0.14048(11) 0.0360(4) Uani 1 1 d . . . 
H16A H -0.1538 0.4744 0.1340 0.043 Uiso 1 1 calc R . . 
C17 C -0.08239(6) 0.47728(14) 0.14040(10) 0.0262(4) Uani 1 1 d . . . 
H17A H -0.0813 0.5481 0.1330 0.031 Uiso 1 1 calc R . . 
C18 C 0.10468(5) 0.65208(11) 0.22174(9) 0.0170(3) Uani 1 1 d . . . 
C19 C 0.08738(5) 0.74349(11) 0.24191(9) 0.0175(3) Uani 1 1 d . . . 
C20 C 0.12023(6) 0.82848(12) 0.26121(9) 0.0191(3) Uani 1 1 d . . . 
C21 C 0.16881(6) 0.81418(13) 0.26701(9) 0.0218(3) Uani 1 1 d . . . 
H21A H 0.1907 0.8705 0.2810 0.026 Uiso 1 1 calc R . . 
C22 C 0.18765(6) 0.72168(13) 0.25344(9) 0.0212(3) Uani 1 1 d . . . 
C23 C 0.15448(6) 0.64209(12) 0.22973(9) 0.0199(3) Uani 1 1 d . . . 
H23A H 0.1657 0.5789 0.2185 0.024 Uiso 1 1 calc R . . 
C24 C 0.10137(6) 0.93238(12) 0.27448(10) 0.0240(3) Uani 1 1 d . . . 
C25 C 0.14057(7) 1.01469(13) 0.28573(13) 0.0347(4) Uani 1 1 d . . . 
H25A H 0.1490 1.0178 0.2397 0.052 Uiso 1 1 calc R . . 
H25B H 0.1705 0.9988 0.3315 0.052 Uiso 1 1 calc R . . 
H25C H 0.1272 1.0800 0.2932 0.052 Uiso 1 1 calc R . . 
C26 C 0.08875(7) 0.92929(14) 0.34752(11) 0.0317(4) Uani 1 1 d . . . 
H26A H 0.0638 0.8769 0.3414 0.048 Uiso 1 1 calc R . . 
H26B H 0.0756 0.9950 0.3546 0.048 Uiso 1 1 calc R . . 
H26C H 0.1189 0.9141 0.3931 0.048 Uiso 1 1 calc R . . 
C27 C 0.05484(6) 0.96271(13) 0.20367(11) 0.0307(4) Uani 1 1 d . . . 
H27A H 0.0630 0.9647 0.1573 0.046 Uiso 1 1 calc R . . 
H27B H 0.0435 1.0295 0.2125 0.046 Uiso 1 1 calc R . . 
H27C H 0.0284 0.9132 0.1961 0.046 Uiso 1 1 calc R . . 
C28 C 0.24259(6) 0.70918(14) 0.26538(11) 0.0296(4) Uani 1 1 d . . . 
C29 C 0.26654(7) 0.81008(17) 0.25902(16) 0.0485(6) Uani 1 1 d . . . 
H29A H 0.2646 0.8567 0.2986 0.073 Uiso 1 1 calc R . . 
H29B H 0.2488 0.8390 0.2073 0.073 Uiso 1 1 calc R . . 
H29C H 0.3015 0.7990 0.2671 0.073 Uiso 1 1 calc R . . 
C30 C 0.27045(8) 0.6652(2) 0.34514(16) 0.0686(9) Uani 1 1 d . . . 
H30A H 0.2555 0.6004 0.3496 0.103 Uiso 1 1 calc R . . 
H30B H 0.2685 0.7118 0.3847 0.103 Uiso 1 1 calc R . . 
H30C H 0.3054 0.6549 0.3528 0.103 Uiso 1 1 calc R . . 
C31 C 0.24737(8) 0.64084(18) 0.20222(16) 0.0532(6) Uani 1 1 d . . . 
H31A H 0.2328 0.5747 0.2040 0.080 Uiso 1 1 calc R . . 
H31B H 0.2826 0.6325 0.2111 0.080 Uiso 1 1 calc R . . 
H31C H 0.2298 0.6716 0.1511 0.080 Uiso 1 1 calc R . . 
O1'S O -0.15181(5) 0.53099(10) -0.08804(7) 0.0329(3) Uani 1 1 d . . . 
N1'S N -0.17669(5) 0.61882(12) -0.00473(9) 0.0286(3) Uani 1 1 d . . . 
C1'S C -0.16566(8) 0.69747(16) 0.05390(12) 0.0402(5) Uani 1 1 d . . . 
H1'A H -0.1327 0.7258 0.0637 0.060 Uiso 1 1 calc R . . 
H1'B H -0.1661 0.6687 0.1021 0.060 Uiso 1 1 calc R . . 
H1'C H -0.1908 0.7509 0.0354 0.060 Uiso 1 1 calc R . . 
C2'S C -0.22410(7) 0.56696(17) -0.02752(12) 0.0415(5) Uani 1 1 d . . . 
H2'A H -0.2266 0.5161 -0.0671 0.062 Uiso 1 1 calc R . . 
H2'B H -0.2512 0.6159 -0.0488 0.062 Uiso 1 1 calc R . . 
H2'C H -0.2265 0.5339 0.0180 0.062 Uiso 1 1 calc R . . 
C3'S C -0.14479(6) 0.59581(14) -0.03753(10) 0.0279(4) Uani 1 1 d . . . 
H3'A H -0.1143 0.6320 -0.0208 0.033 Uiso 1 1 calc R . . 
N1S N -0.34143(7) 0.32397(15) 0.03744(11) 0.0458(4) Uani 1 1 d . . . 
O1S O -0.27148(9) 0.37569(19) 0.02193(16) 0.1041(9) Uani 1 1 d . . . 
C1S C -0.35425(12) 0.4232(2) 0.05562(19) 0.0798(9) Uiso 1 1 d . . . 
H1SA H -0.3300 0.4724 0.0523 0.120 Uiso 1 1 calc R . . 
H1SB H -0.3540 0.4233 0.1084 0.120 Uiso 1 1 calc R . . 
H1SC H -0.3875 0.4414 0.0186 0.120 Uiso 1 1 calc R . . 
C2S C -0.37285(9) 0.2408(2) 0.03877(13) 0.0589(7) Uani 1 1 d . . . 
H2SA H -0.3599 0.1784 0.0254 0.088 Uiso 1 1 calc R . . 
H2SB H -0.4067 0.2529 0.0010 0.088 Uiso 1 1 calc R . . 
H2SC H -0.3734 0.2345 0.0909 0.088 Uiso 1 1 calc R . . 
C3S C -0.30053(10) 0.3110(2) 0.02210(15) 0.0601(7) Uani 1 1 d . . . 
H3SA H -0.2937 0.2444 0.0102 0.072 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 0.01596(13) 0.01550(14) 0.02031(15) 0.000 0.00999(11) 0.000 
O1 0.0181(5) 0.0180(6) 0.0337(6) -0.0031(5) 0.0148(5) -0.0009(4) 
C1 0.0183(7) 0.0163(7) 0.0174(7) 0.0013(6) 0.0077(6) 0.0017(6) 
N2 0.0179(6) 0.0175(7) 0.0221(7) -0.0021(5) 0.0095(5) -0.0007(5) 
C3 0.0197(7) 0.0177(8) 0.0191(8) -0.0003(6) 0.0072(6) -0.0012(6) 
C4 0.0212(7) 0.0171(8) 0.0165(7) -0.0005(6) 0.0066(6) -0.0004(6) 
N5 0.0181(6) 0.0172(6) 0.0167(6) -0.0004(5) 0.0072(5) -0.0012(5) 
C6 0.0209(7) 0.0191(8) 0.0219(8) -0.0023(6) 0.0107(6) -0.0031(6) 
C7 0.0296(9) 0.0235(9) 0.0241(8) -0.0013(7) 0.0089(7) 0.0015(7) 
C8 0.0361(10) 0.0223(9) 0.0365(10) -0.0008(7) 0.0161(8) 0.0053(7) 
C9 0.0475(11) 0.0235(9) 0.0340(10) -0.0089(7) 0.0213(9) -0.0015(8) 
C10 0.0479(11) 0.0332(11) 0.0240(9) -0.0086(8) 0.0066(8) 0.0002(9) 
C11 0.0340(10) 0.0245(9) 0.0246(9) -0.0023(7) 0.0049(7) 0.0042(7) 
C12 0.0223(8) 0.0234(8) 0.0164(7) -0.0039(6) 0.0084(6) -0.0052(6) 
C13 0.0333(9) 0.0255(9) 0.0266(9) -0.0022(7) 0.0147(8) -0.0062(7) 
C14 0.0471(12) 0.0337(10) 0.0369(11) -0.0054(8) 0.0232(9) -0.0183(9) 
C15 0.0350(10) 0.0571(14) 0.0361(11) -0.0127(9) 0.0208(9) -0.0237(9) 
C16 0.0222(9) 0.0542(13) 0.0326(10) -0.0096(9) 0.0117(8) -0.0056(8) 
C17 0.0226(8) 0.0316(9) 0.0235(8) -0.0044(7) 0.0078(7) -0.0037(7) 
C18 0.0179(7) 0.0170(7) 0.0165(7) 0.0002(6) 0.0071(6) -0.0007(6) 
C19 0.0171(7) 0.0189(8) 0.0180(7) 0.0002(6) 0.0085(6) -0.0005(6) 
C20 0.0188(7) 0.0186(8) 0.0212(8) -0.0025(6) 0.0092(6) -0.0017(6) 
C21 0.0185(7) 0.0217(8) 0.0268(8) -0.0045(6) 0.0105(7) -0.0044(6) 
C22 0.0160(7) 0.0245(8) 0.0237(8) -0.0031(6) 0.0081(6) -0.0003(6) 
C23 0.0191(7) 0.0204(8) 0.0203(8) -0.0025(6) 0.0076(6) 0.0020(6) 
C24 0.0218(8) 0.0183(8) 0.0356(9) -0.0044(7) 0.0149(7) -0.0021(6) 
C25 0.0298(9) 0.0196(9) 0.0603(13) -0.0085(8) 0.0236(9) -0.0046(7) 
C26 0.0353(10) 0.0267(9) 0.0395(11) -0.0096(8) 0.0215(9) -0.0001(8) 
C27 0.0284(9) 0.0207(9) 0.0446(11) 0.0040(8) 0.0157(8) 0.0029(7) 
C28 0.0168(8) 0.0307(10) 0.0409(10) -0.0071(8) 0.0107(7) 0.0012(7) 
C29 0.0266(10) 0.0459(13) 0.0817(17) -0.0100(12) 0.0305(11) -0.0062(9) 
C30 0.0233(10) 0.108(2) 0.0654(17) 0.0354(16) 0.0073(11) 0.0141(12) 
C31 0.0285(10) 0.0579(15) 0.0811(17) -0.0288(13) 0.0296(11) -0.0021(10) 
O1'S 0.0328(7) 0.0376(8) 0.0350(7) -0.0104(6) 0.0204(6) -0.0027(6) 
N1'S 0.0297(8) 0.0312(8) 0.0294(8) -0.0057(6) 0.0162(7) -0.0007(6) 
C1'S 0.0472(12) 0.0418(12) 0.0355(11) -0.0111(9) 0.0200(9) 0.0018(9) 
C2'S 0.0339(10) 0.0539(13) 0.0455(12) -0.0108(10) 0.0249(9) -0.0077(9) 
C3'S 0.0275(9) 0.0307(10) 0.0288(9) 0.0001(7) 0.0145(7) -0.0008(7) 
N1S 0.0517(11) 0.0492(11) 0.0400(10) -0.0013(8) 0.0214(9) -0.0039(9) 
O1S 0.1044(18) 0.1055(18) 0.132(2) -0.0109(16) 0.0785(17) -0.0491(15) 
C2S 0.0528(14) 0.086(2) 0.0356(12) 0.0038(12) 0.0146(11) -0.0243(13) 
C3S 0.0647(16) 0.0660(17) 0.0603(16) -0.0095(13) 0.0357(14) -0.0166(14) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Cu1 O1 1.8989(11) . y 
Cu1 O1 1.8989(11) 2 y 
Cu1 N5 1.9580(12) . y 
Cu1 N5 1.9580(12) 2 y 
O1 C19 1.3160(17) . ? 
C1 N5 1.3389(18) . ? 
C1 N2 1.3545(19) . ? 
C1 C18 1.458(2) . ? 
N2 C3 1.3782(19) . ? 
C3 C4 1.367(2) . ? 
C3 C6 1.478(2) . ? 
C4 N5 1.3946(19) . ? 
C4 C12 1.476(2) . ? 
C6 C11 1.385(2) . ? 
C6 C7 1.391(2) . ? 
C7 C8 1.393(2) . ? 
C8 C9 1.382(3) . ? 
C9 C10 1.380(3) . ? 
C10 C11 1.396(2) . ? 
C12 C17 1.393(2) . ? 
C12 C13 1.398(2) . ? 
C13 C14 1.385(2) . ? 
C14 C15 1.380(3) . ? 
C15 C16 1.385(3) . ? 
C16 C17 1.388(2) . ? 
C18 C23 1.405(2) . ? 
C18 C19 1.416(2) . ? 
C19 C20 1.431(2) . ? 
C20 C21 1.388(2) . ? 
C20 C24 1.536(2) . ? 
C21 C22 1.404(2) . ? 
C22 C23 1.383(2) . ? 
C22 C28 1.536(2) . ? 
C24 C25 1.533(2) . ? 
C24 C27 1.538(2) . ? 
C24 C26 1.540(2) . ? 
C28 C30 1.510(3) . ? 
C28 C31 1.533(3) . ? 
C28 C29 1.533(3) . ? 
O1'S C3'S 1.232(2) . ? 
N1'S C3'S 1.327(2) . ? 
N1'S C2'S 1.451(2) . ? 
N1'S C1'S 1.454(2) . ? 
N1S C3S 1.337(3) . ? 
N1S C2S 1.437(3) . ? 
N1S C1S 1.442(4) . ? 
O1S C3S 1.204(3) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O1 Cu1 O1 86.23(6) . 2 y 
O1 Cu1 N5 91.46(5) . . y 
O1 Cu1 N5 154.22(5) 2 . y 
O1 Cu1 N5 154.22(5) . 2 y 
O1 Cu1 N5 91.46(5) 2 2 y 
N5 Cu1 N5 101.27(7) . 2 y 
C19 O1 Cu1 127.21(10) . . y 
N5 C1 N2 109.34(13) . . ? 
N5 C1 C18 127.63(13) . . ? 
N2 C1 C18 123.03(13) . . ? 
C1 N2 C3 108.75(12) . . ? 
C4 C3 N2 106.35(13) . . ? 
C4 C3 C6 132.56(14) . . ? 
N2 C3 C6 121.07(13) . . ? 
C3 C4 N5 108.48(13) . . ? 
C3 C4 C12 127.90(14) . . ? 
N5 C4 C12 123.53(13) . . ? 
C1 N5 C4 107.08(12) . . ? 
C1 N5 Cu1 121.12(10) . . ? 
C4 N5 Cu1 131.65(10) . . ? 
C11 C6 C7 119.27(15) . . ? 
C11 C6 C3 120.67(15) . . ? 
C7 C6 C3 120.02(15) . . ? 
C6 C7 C8 120.25(16) . . ? 
C9 C8 C7 120.02(17) . . ? 
C10 C9 C8 120.11(16) . . ? 
C9 C10 C11 119.92(17) . . ? 
C6 C11 C10 120.42(17) . . ? 
C17 C12 C13 118.52(15) . . ? 
C17 C12 C4 122.01(15) . . ? 
C13 C12 C4 119.44(14) . . ? 
C14 C13 C12 120.18(17) . . ? 
C15 C14 C13 120.95(18) . . ? 
C14 C15 C16 119.33(17) . . ? 
C15 C16 C17 120.19(18) . . ? 
C16 C17 C12 120.80(17) . . ? 
C23 C18 C19 120.62(14) . . ? 
C23 C18 C1 119.34(13) . . ? 
C19 C18 C1 119.99(13) . . ? 
O1 C19 C18 122.48(13) . . ? 
O1 C19 C20 119.57(13) . . ? 
C18 C19 C20 117.93(13) . . ? 
C21 C20 C19 118.31(14) . . ? 
C21 C20 C24 121.69(14) . . ? 
C19 C20 C24 120.00(13) . . ? 
C20 C21 C22 124.12(15) . . ? 
C23 C22 C21 116.75(14) . . ? 
C23 C22 C28 121.63(14) . . ? 
C21 C22 C28 121.61(14) . . ? 
C22 C23 C18 121.83(14) . . ? 
C25 C24 C20 111.50(13) . . ? 
C25 C24 C27 107.20(15) . . ? 
C20 C24 C27 110.32(14) . . ? 
C25 C24 C26 108.34(15) . . ? 
C20 C24 C26 109.82(14) . . ? 
C27 C24 C26 109.61(14) . . ? 
C30 C28 C31 110.8(2) . . ? 
C30 C28 C29 108.89(19) . . ? 
C31 C28 C29 106.16(17) . . ? 
C30 C28 C22 108.70(16) . . ? 
C31 C28 C22 110.34(15) . . ? 
C29 C28 C22 111.92(15) . . ? 
C3'S N1'S C2'S 120.68(15) . . ? 
C3'S N1'S C1'S 121.22(16) . . ? 
C2'S N1'S C1'S 118.09(15) . . ? 
O1'S C3'S N1'S 124.83(17) . . ? 
C3S N1S C2S 122.0(2) . . ? 
C3S N1S C1S 119.9(2) . . ? 
C2S N1S C1S 118.1(2) . . ? 
O1S C3S N1S 126.3(3) . . ? 

_diffrn_measured_fraction_theta_max    0.909 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.527 
_refine_diff_density_min   -0.453 
_refine_diff_density_rms    0.058 

data_cuimbf ([Cu(L)2][BF4])

_database_code_CSD	167604


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ?
_chemical_melting_point           ? 
_chemical_formula_moiety          '[Cu(L)2][BF4].2CH2Cl2' 
_chemical_formula_sum 
'C60 H66 B Cl4 Cu F4 N4 O2' 
_chemical_formula_weight          1167.32 


_refine_special_details 
; 
One Ch2Cl2 molecule showed disorder and was modelled with the two Cl atoms
over two sites with occupancies 0.85/0.15 with a common C site. Only the
major component was modelled with anistropic adps. The BF4 also
showed disorder and two F sites were modelled over 2 sites with 
occupancies 0.6/0.4 and their adps kept isotropic. One tBu group was also
modelled over two sites with occupancies 0.7/0.3 and all adps isotropic.
Geometry restraints were applied in all cases.
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. 
; 


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' 
'O'  'O'   0.0106   0.0060 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'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)/n 

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

_cell_length_a                    12.6062(7) 
_cell_length_b                    18.2942(10) 
_cell_length_c                    25.5061(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.191(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      5847.9(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     8106 
_cell_measurement_theta_min       2.19 
_cell_measurement_theta_max       25.71 

_exptl_crystal_description        Block 
_exptl_crystal_colour             dark 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.326 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2432 
_exptl_absorpt_coefficient_mu     0.614 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.843 
_exptl_absorpt_correction_T_max   0.949 
_exptl_absorpt_process_details    'Bruker SADABS (1996)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(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 SMART1000 CCD area detector' 
_diffrn_measurement_method        omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             40636 
_diffrn_reflns_av_R_equivalents   0.053
_diffrn_reflns_av_sigmaI/netI     0.0787 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.37 
_diffrn_reflns_theta_max          29.01 
_reflns_number_total              14159
_reflns_number_gt                 8068 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART version 5.054 (Bruker, 1998)' 
_computing_cell_refinement        'Bruker SAINT version 6.01 (Bruker, 1998)' 
_computing_data_reduction         'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97; PLATON (Spek, 2001)' 


_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^)+(0.0886P)^2^+4.6634P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'patterson' 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'geometrically placed' 
_refine_ls_hydrogen_treatment     'riding model'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13749 
_refine_ls_number_parameters      687 
_refine_ls_number_restraints      296 
_refine_ls_R_factor_all           0.1253 
_refine_ls_R_factor_gt            0.0681 
_refine_ls_wR_factor_ref          0.1888 
_refine_ls_wR_factor_gt           0.1592 
_refine_ls_goodness_of_fit_ref    1.003 
_refine_ls_restrained_S_all       1.136 
_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 0.04909(4) 0.08560(3) 0.22231(2) 0.02846(15) Uani 1 1 d U . . 
O1 O 0.1811(2) 0.05533(17) 0.25349(12) 0.0370(7) Uani 1 1 d U . . 
C1 C 0.0125(3) -0.0157(2) 0.30284(15) 0.0231(8) Uani 1 1 d U . . 
N2 N -0.0678(2) -0.04869(17) 0.32505(13) 0.0239(7) Uani 1 1 d U . . 
H2A H -0.0614 -0.0698 0.3562 0.029 Uiso 1 1 calc R . . 
C3 C -0.1613(3) -0.0443(2) 0.29144(15) 0.0246(8) Uani 1 1 d U . . 
C4 C -0.1347(3) -0.0071(2) 0.24775(15) 0.0253(8) Uani 1 1 d U . . 
N5 N -0.0270(2) 0.01099(17) 0.25608(12) 0.0245(7) Uani 1 1 d U . . 
C6 C -0.2610(3) -0.0747(2) 0.30664(16) 0.0265(8) Uani 1 1 d U . . 
C7 C -0.2779(3) -0.0768(2) 0.35992(17) 0.0321(9) Uani 1 1 d U . . 
H7A H -0.2248 -0.0584 0.3858 0.039 Uiso 1 1 calc R . . 
C8 C -0.3720(4) -0.1058(2) 0.37522(19) 0.0376(10) Uani 1 1 d U . . 
H8A H -0.3833 -0.1061 0.4114 0.045 Uiso 1 1 calc R . . 
C9 C -0.4492(3) -0.1340(2) 0.33786(19) 0.0375(10) Uani 1 1 d U . . 
H9A H -0.5131 -0.1541 0.3483 0.045 Uiso 1 1 calc R . . 
C10 C -0.4321(3) -0.1327(2) 0.28503(19) 0.0348(10) Uani 1 1 d U . . 
H10A H -0.4844 -0.1522 0.2592 0.042 Uiso 1 1 calc R . . 
C11 C -0.3394(3) -0.1029(2) 0.26969(17) 0.0286(9) Uani 1 1 d U . . 
H11A H -0.3291 -0.1018 0.2333 0.034 Uiso 1 1 calc R . . 
C12 C -0.1991(3) 0.0124(2) 0.19797(16) 0.0299(9) Uani 1 1 d U . . 
C13 C -0.3029(4) 0.0390(2) 0.19661(18) 0.0369(10) Uani 1 1 d U . . 
H13A H -0.3345 0.0447 0.2285 0.044 Uiso 1 1 calc R . . 
C14 C -0.3602(4) 0.0572(3) 0.1489(2) 0.0525(13) Uani 1 1 d U . . 
H14A H -0.4308 0.0755 0.1484 0.063 Uiso 1 1 calc R . . 
C15 C -0.3155(5) 0.0491(3) 0.1024(2) 0.0625(16) Uani 1 1 d U . . 
H15A H -0.3555 0.0614 0.0699 0.075 Uiso 1 1 calc R . . 
C16 C -0.2136(5) 0.0232(3) 0.10281(19) 0.0558(14) Uani 1 1 d U . . 
H16A H -0.1829 0.0182 0.0706 0.067 Uiso 1 1 calc R . . 
C17 C -0.1544(4) 0.0041(3) 0.15035(17) 0.0399(11) Uani 1 1 d U . . 
H17A H -0.0840 -0.0144 0.1504 0.048 Uiso 1 1 calc R . . 
C18 C 0.1221(3) -0.0095(2) 0.32734(15) 0.0243(8) Uani 1 1 d U . . 
C19 C 0.2009(3) 0.0280(2) 0.30154(16) 0.0265(8) Uani 1 1 d U . . 
C20 C 0.3050(3) 0.0354(2) 0.32875(17) 0.0293(9) Uani 1 1 d U . . 
C21 C 0.3265(3) 0.0031(2) 0.37757(17) 0.0320(9) Uani 1 1 d U . . 
H21A H 0.3966 0.0076 0.3951 0.038 Uiso 1 1 calc R . . 
C22 C 0.2506(3) -0.0360(2) 0.40298(16) 0.0321(9) Uani 1 1 d U A . 
C23 C 0.1495(3) -0.0403(2) 0.37720(16) 0.0293(9) Uani 1 1 d U . . 
H23A H 0.0960 -0.0651 0.3938 0.035 Uiso 1 1 calc R . . 
C24 C 0.3884(3) 0.0844(2) 0.30549(19) 0.0369(10) Uani 1 1 d U . . 
C25 C 0.4158(4) 0.0563(3) 0.2515(2) 0.0470(12) Uani 1 1 d U . . 
H25A H 0.3503 0.0528 0.2272 0.071 Uiso 1 1 calc R . . 
H25B H 0.4489 0.0079 0.2559 0.071 Uiso 1 1 calc R . . 
H25C H 0.4655 0.0902 0.2372 0.071 Uiso 1 1 calc R . . 
C26 C 0.4936(4) 0.0887(3) 0.3420(2) 0.0504(13) Uani 1 1 d U . . 
H26A H 0.4792 0.1066 0.3767 0.076 Uiso 1 1 calc R . . 
H26B H 0.5427 0.1223 0.3269 0.076 Uiso 1 1 calc R . . 
H26C H 0.5260 0.0401 0.3456 0.076 Uiso 1 1 calc R . . 
C27 C 0.3423(4) 0.1616(3) 0.2989(2) 0.0492(13) Uani 1 1 d U . . 
H27A H 0.2753 0.1601 0.2756 0.074 Uiso 1 1 calc R . . 
H27B H 0.3933 0.1933 0.2835 0.074 Uiso 1 1 calc R . . 
H27C H 0.3288 0.1808 0.3334 0.074 Uiso 1 1 calc R . . 
C28 C 0.2806(3) -0.0697(3) 0.45750(18) 0.0529(15) Uani 1 1 d DU . . 
C29 C 0.1939(5) -0.1197(4) 0.4756(3) 0.0422(16) Uiso 0.70 1 d PDU A 1 
H29A H 0.2055 -0.1699 0.4641 0.063 Uiso 0.70 1 calc PR A 1 
H29B H 0.1236 -0.1027 0.4603 0.063 Uiso 0.70 1 calc PR A 1 
H29C H 0.1973 -0.1184 0.5142 0.063 Uiso 0.70 1 calc PR A 1 
C29' C 0.2543(15) -0.1464(5) 0.4650(9) 0.072(6) Uiso 0.30 1 d PDU A 2 
H29D H 0.3008 -0.1773 0.4459 0.108 Uiso 0.30 1 calc PR A 2 
H29E H 0.1797 -0.1551 0.4514 0.108 Uiso 0.30 1 calc PR A 2 
H29F H 0.2648 -0.1583 0.5027 0.108 Uiso 0.30 1 calc PR A 2 
C30 C 0.3197(6) -0.0156(4) 0.4984(3) 0.0538(19) Uiso 0.70 1 d PDU A 1 
H30A H 0.3978 -0.0171 0.5038 0.081 Uiso 0.70 1 calc PR A 1 
H30B H 0.2908 -0.0275 0.5316 0.081 Uiso 0.70 1 calc PR A 1 
H30C H 0.2962 0.0334 0.4869 0.081 Uiso 0.70 1 calc PR A 1 
C30' C 0.3866(9) -0.0384(9) 0.4820(7) 0.052(4) Uiso 0.30 1 d PDU A 2 
H30D H 0.4454 -0.0640 0.4677 0.078 Uiso 0.30 1 calc PR A 2 
H30E H 0.3927 -0.0449 0.5203 0.078 Uiso 0.30 1 calc PR A 2 
H30F H 0.3899 0.0138 0.4737 0.078 Uiso 0.30 1 calc PR A 2 
C31 C 0.3747(5) -0.1271(4) 0.4525(3) 0.0471(17) Uiso 0.70 1 d PDU A 1 
H31A H 0.3771 -0.1397 0.4153 0.071 Uiso 0.70 1 calc PR A 1 
H31B H 0.3618 -0.1713 0.4725 0.071 Uiso 0.70 1 calc PR A 1 
H31C H 0.4430 -0.1053 0.4665 0.071 Uiso 0.70 1 calc PR A 1 
C31' C 0.2004(13) -0.0208(10) 0.4862(9) 0.081(7) Uiso 0.30 1 d PDU A 2 
H31D H 0.1487 0.0022 0.4598 0.122 Uiso 0.30 1 calc PR A 2 
H31E H 0.2404 0.0172 0.5070 0.122 Uiso 0.30 1 calc PR A 2 
H31F H 0.1626 -0.0515 0.5096 0.122 Uiso 0.30 1 calc PR A 2 
C1A C -0.0998(3) 0.1822(2) 0.16079(16) 0.0264(8) Uani 1 1 d U . . 
O1A O 0.1031(3) 0.1116(2) 0.15604(14) 0.0591(11) Uani 1 1 d U . . 
N2A N -0.1958(3) 0.21346(18) 0.16409(13) 0.0266(7) Uani 1 1 d U . . 
H2AA H -0.2378 0.2313 0.1373 0.032 Uiso 1 1 calc R . . 
C3A C -0.2179(3) 0.2130(2) 0.21565(15) 0.0254(8) Uani 1 1 d U . . 
C4A C -0.1304(3) 0.1796(2) 0.24372(15) 0.0245(8) Uani 1 1 d U . . 
N5A N -0.0587(2) 0.16045(17) 0.20912(12) 0.0240(7) Uani 1 1 d U . . 
C6A C -0.3144(3) 0.2461(2) 0.23235(16) 0.0266(8) Uani 1 1 d U . . 
C7A C -0.4081(3) 0.2512(2) 0.19742(18) 0.0326(9) Uani 1 1 d U . . 
H7AA H -0.4104 0.2309 0.1630 0.039 Uiso 1 1 calc R . . 
C8A C -0.4966(4) 0.2857(3) 0.2131(2) 0.0425(11) Uani 1 1 d U . . 
H8AA H -0.5599 0.2890 0.1894 0.051 Uiso 1 1 calc R . . 
C9A C -0.4943(4) 0.3154(2) 0.2628(2) 0.0422(11) Uani 1 1 d U . . 
H9AA H -0.5557 0.3392 0.2731 0.051 Uiso 1 1 calc R . . 
C10A C -0.4029(4) 0.3106(2) 0.2977(2) 0.0390(11) Uani 1 1 d U . . 
H10B H -0.4015 0.3308 0.3321 0.047 Uiso 1 1 calc R . . 
C11A C -0.3130(3) 0.2760(2) 0.28234(17) 0.0310(9) Uani 1 1 d U . . 
H11B H -0.2500 0.2729 0.3063 0.037 Uiso 1 1 calc R . . 
C12A C -0.1053(3) 0.1634(2) 0.30009(15) 0.0268(8) Uani 1 1 d U . . 
C13A C -0.1811(4) 0.1337(2) 0.32948(17) 0.0354(10) Uani 1 1 d U . . 
H13B H -0.2519 0.1258 0.3137 0.042 Uiso 1 1 calc R . . 
C14A C -0.1533(5) 0.1156(3) 0.38225(18) 0.0474(12) Uani 1 1 d U . . 
H14B H -0.2051 0.0950 0.4023 0.057 Uiso 1 1 calc R . . 
C15A C -0.0509(5) 0.1274(3) 0.40542(19) 0.0521(14) Uani 1 1 d U . . 
H15B H -0.0327 0.1155 0.4415 0.063 Uiso 1 1 calc R . . 
C16A C 0.0254(4) 0.1564(3) 0.37654(18) 0.0442(11) Uani 1 1 d U . . 
H16B H 0.0963 0.1635 0.3924 0.053 Uiso 1 1 calc R . . 
C17A C -0.0022(4) 0.1753(2) 0.32416(17) 0.0337(9) Uani 1 1 d U . . 
H17B H 0.0498 0.1965 0.3045 0.040 Uiso 1 1 calc R . . 
C18A C -0.0470(3) 0.1756(2) 0.11335(16) 0.0292(9) Uani 1 1 d U . . 
C19A C 0.0594(4) 0.1449(2) 0.11594(17) 0.0336(10) Uani 1 1 d U . . 
C20A C 0.1170(4) 0.1499(2) 0.06938(18) 0.0371(10) Uani 1 1 d U . . 
C21A C 0.0623(4) 0.1745(2) 0.02370(17) 0.0384(10) Uani 1 1 d U . . 
H21B H 0.0984 0.1760 -0.0071 0.046 Uiso 1 1 calc R . . 
C22A C -0.0455(4) 0.1981(2) 0.01982(17) 0.0363(10) Uani 1 1 d U . . 
C23A C -0.0972(4) 0.2004(2) 0.06496(16) 0.0320(9) Uani 1 1 d U . . 
H23B H -0.1678 0.2192 0.0631 0.038 Uiso 1 1 calc R . . 
C24A C 0.2338(4) 0.1239(3) 0.0732(2) 0.0522(13) Uani 1 1 d U . . 
C25A C 0.2808(5) 0.1383(4) 0.0203(2) 0.076(2) Uani 1 1 d U . . 
H25D H 0.2384 0.1122 -0.0082 0.114 Uiso 1 1 calc R . . 
H25E H 0.3548 0.1210 0.0230 0.114 Uiso 1 1 calc R . . 
H25F H 0.2789 0.1909 0.0128 0.114 Uiso 1 1 calc R . . 
C26A C 0.2376(6) 0.0409(4) 0.0827(3) 0.088(2) Uani 1 1 d U . . 
H26D H 0.2076 0.0297 0.1157 0.132 Uiso 1 1 calc R . . 
H26E H 0.3118 0.0241 0.0852 0.132 Uiso 1 1 calc R . . 
H26F H 0.1959 0.0160 0.0533 0.132 Uiso 1 1 calc R . . 
C27A C 0.3031(4) 0.1653(4) 0.1167(2) 0.0654(16) Uani 1 1 d U . . 
H27D H 0.2758 0.1566 0.1507 0.098 Uiso 1 1 calc R . . 
H27E H 0.3009 0.2177 0.1089 0.098 Uiso 1 1 calc R . . 
H27F H 0.3769 0.1479 0.1183 0.098 Uiso 1 1 calc R . . 
C28A C -0.1061(4) 0.2230(3) -0.03306(18) 0.0465(12) Uani 1 1 d U . . 
C29A C -0.2116(5) 0.1813(4) -0.0425(2) 0.0676(17) Uani 1 1 d U . . 
H29G H -0.2500 0.1967 -0.0761 0.101 Uiso 1 1 calc R . . 
H29H H -0.2552 0.1917 -0.0138 0.101 Uiso 1 1 calc R . . 
H29I H -0.1972 0.1287 -0.0436 0.101 Uiso 1 1 calc R . . 
C30A C -0.1330(5) 0.3044(3) -0.0300(2) 0.0594(15) Uani 1 1 d U . . 
H30G H -0.1717 0.3202 -0.0634 0.089 Uiso 1 1 calc R . . 
H30H H -0.0669 0.3327 -0.0231 0.089 Uiso 1 1 calc R . . 
H30I H -0.1777 0.3125 -0.0013 0.089 Uiso 1 1 calc R . . 
C31A C -0.0407(5) 0.2112(4) -0.0793(2) 0.0736(19) Uani 1 1 d U . . 
H31G H -0.0821 0.2271 -0.1120 0.110 Uiso 1 1 calc R . . 
H31H H -0.0233 0.1592 -0.0819 0.110 Uiso 1 1 calc R . . 
H31I H 0.0254 0.2396 -0.0737 0.110 Uiso 1 1 calc R . . 
B B 0.4149(3) -0.3041(2) -0.05399(16) 0.0386(12) Uani 1 1 d DU . . 
F1 F 0.4932(4) -0.2488(3) -0.0585(3) 0.0737(16) Uiso 0.60 1 d PDU B 1 
F1' F 0.4904(5) -0.2675(4) -0.0241(3) 0.0529(18) Uiso 0.40 1 d PDU B 2 
F2 F 0.4078(4) -0.3132(3) -0.00248(18) 0.0608(14) Uiso 0.60 1 d PDU B 1 
F2' F 0.3683(6) -0.3525(4) -0.0187(3) 0.068(2) Uiso 0.40 1 d PDU B 2 
F3 F 0.4481(3) -0.35811(19) -0.08427(13) 0.0792(12) Uani 1 1 d DU B . 
F4 F 0.3252(2) -0.27001(18) -0.07817(11) 0.0602(9) Uani 1 1 d DU B . 
Cl1S Cl 0.63034(16) -0.15438(10) 0.11144(7) 0.0849(6) Uani 1 1 d U . . 
C1S C 0.5136(5) -0.1641(3) 0.0699(2) 0.0636(16) Uani 1 1 d U . . 
H1SA H 0.4578 -0.1850 0.0899 0.076 Uiso 1 1 calc R . . 
H1SB H 0.5257 -0.1989 0.0414 0.076 Uiso 1 1 calc R . . 
Cl2S Cl 0.46804(12) -0.08043(9) 0.04160(7) 0.0663(4) Uani 1 1 d U . . 
C2A C -0.2866(7) 0.1258(4) -0.2548(3) 0.071(2) Uiso 0.85 1 d PDU C 1 
H2AB H -0.3445 0.0925 -0.2690 0.085 Uiso 0.85 1 calc PR C 1 
H2AC H -0.2175 0.1026 -0.2599 0.085 Uiso 0.85 1 calc PR C 1 
Cl3A Cl -0.2940(2) 0.13970(16) -0.18857(11) 0.1063(8) Uani 0.85 1 d PDU C 1 
Cl4A Cl -0.2980(2) 0.2085(2) -0.28876(12) 0.0963(9) Uani 0.85 1 d PDU C 1 
Cl4B Cl -0.285(2) 0.1720(13) -0.2807(9) 0.132(10) Uiso 0.15 1 d PDU D 2 
Cl3B Cl -0.3541(13) 0.1169(9) -0.1748(6) 0.092(4) Uiso 0.15 1 d PDU D 2 
C2B C -0.2865(19) 0.1087(12) -0.2302(8) 0.021(5) Uiso 0.15 1 d PDU D 2 
H2BB H -0.2108 0.1005 -0.2168 0.026 Uiso 0.15 1 calc PR D 2 
H2BA H -0.3119 0.0625 -0.2474 0.026 Uiso 0.15 1 calc PR D 2 

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 0.0246(3) 0.0331(3) 0.0287(3) 0.0111(2) 0.0077(2) 0.0053(2) 
O1 0.0246(15) 0.0474(18) 0.0400(18) 0.0185(14) 0.0078(13) 0.0042(13) 
C1 0.0252(19) 0.0216(19) 0.0226(19) 0.0007(15) 0.0040(15) 0.0005(15) 
N2 0.0230(16) 0.0269(17) 0.0216(17) 0.0047(13) 0.0010(13) 0.0008(13) 
C3 0.0246(19) 0.025(2) 0.024(2) 0.0005(15) 0.0007(15) 0.0018(15) 
C4 0.026(2) 0.025(2) 0.025(2) -0.0005(15) 0.0023(16) 0.0008(15) 
N5 0.0226(16) 0.0262(17) 0.0247(17) 0.0018(13) 0.0026(13) 0.0015(13) 
C6 0.0238(19) 0.026(2) 0.030(2) 0.0032(16) 0.0011(16) 0.0012(15) 
C7 0.027(2) 0.039(2) 0.030(2) 0.0046(18) 0.0025(17) -0.0021(18) 
C8 0.035(2) 0.045(3) 0.034(2) 0.0087(19) 0.0093(19) 0.0000(19) 
C9 0.026(2) 0.036(2) 0.051(3) 0.007(2) 0.007(2) -0.0024(18) 
C10 0.024(2) 0.032(2) 0.047(3) 0.001(2) -0.0037(19) -0.0013(17) 
C11 0.027(2) 0.027(2) 0.032(2) 0.0000(16) 0.0020(17) 0.0024(16) 
C12 0.035(2) 0.026(2) 0.027(2) 0.0022(16) -0.0042(17) -0.0035(17) 
C13 0.039(2) 0.032(2) 0.036(2) 0.0019(19) -0.0085(19) -0.0022(19) 
C14 0.052(3) 0.040(3) 0.059(3) 0.009(2) -0.025(3) -0.003(2) 
C15 0.078(4) 0.052(3) 0.048(3) 0.013(3) -0.036(3) -0.019(3) 
C16 0.088(4) 0.051(3) 0.026(3) 0.001(2) 0.000(3) -0.027(3) 
C17 0.050(3) 0.041(3) 0.028(2) 0.0024(19) -0.001(2) -0.010(2) 
C18 0.0198(18) 0.0250(19) 0.028(2) 0.0024(16) 0.0040(15) 0.0043(15) 
C19 0.025(2) 0.026(2) 0.030(2) 0.0062(16) 0.0062(16) 0.0039(15) 
C20 0.023(2) 0.027(2) 0.038(2) 0.0013(17) 0.0072(17) 0.0002(16) 
C21 0.022(2) 0.039(2) 0.035(2) 0.0009(18) 0.0007(17) -0.0015(17) 
C22 0.025(2) 0.046(3) 0.025(2) 0.0034(18) -0.0002(17) -0.0006(18) 
C23 0.026(2) 0.036(2) 0.026(2) 0.0020(17) 0.0046(16) -0.0033(17) 
C24 0.025(2) 0.035(2) 0.051(3) 0.011(2) 0.0084(19) -0.0019(18) 
C25 0.034(3) 0.052(3) 0.058(3) 0.016(2) 0.019(2) 0.005(2) 
C26 0.028(2) 0.053(3) 0.071(4) 0.015(3) 0.006(2) -0.011(2) 
C27 0.041(3) 0.034(2) 0.075(4) 0.011(2) 0.013(3) -0.007(2) 
C28 0.028(2) 0.101(5) 0.028(3) 0.019(3) -0.0039(19) -0.015(3) 
C1A 0.025(2) 0.028(2) 0.027(2) 0.0041(16) 0.0051(16) 0.0015(15) 
O1A 0.048(2) 0.088(3) 0.046(2) 0.0406(19) 0.0272(17) 0.0356(19) 
N2A 0.0254(17) 0.0296(18) 0.0248(18) 0.0037(14) 0.0028(14) 0.0036(14) 
C3A 0.027(2) 0.026(2) 0.024(2) 0.0008(15) 0.0046(16) -0.0013(15) 
C4A 0.025(2) 0.0245(19) 0.025(2) 0.0025(15) 0.0049(16) -0.0012(15) 
N5A 0.0252(17) 0.0271(17) 0.0199(16) 0.0028(13) 0.0033(13) 0.0022(13) 
C6A 0.023(2) 0.025(2) 0.033(2) 0.0040(16) 0.0069(16) -0.0009(15) 
C7A 0.030(2) 0.032(2) 0.036(2) 0.0046(18) 0.0042(18) -0.0007(17) 
C8A 0.024(2) 0.043(3) 0.061(3) 0.015(2) 0.007(2) 0.0036(19) 
C9A 0.034(2) 0.031(2) 0.066(3) 0.006(2) 0.025(2) 0.0040(19) 
C10A 0.041(3) 0.032(2) 0.048(3) -0.002(2) 0.022(2) -0.0002(19) 
C11A 0.033(2) 0.029(2) 0.033(2) -0.0005(17) 0.0109(18) -0.0021(17) 
C12A 0.032(2) 0.026(2) 0.022(2) 0.0008(16) 0.0028(16) 0.0028(16) 
C13A 0.041(3) 0.034(2) 0.032(2) -0.0017(18) 0.0071(19) -0.0072(19) 
C14A 0.073(4) 0.047(3) 0.024(2) 0.002(2) 0.011(2) -0.014(3) 
C15A 0.089(4) 0.045(3) 0.020(2) 0.003(2) -0.006(2) -0.008(3) 
C16A 0.054(3) 0.043(3) 0.033(3) -0.002(2) -0.010(2) 0.004(2) 
C17A 0.035(2) 0.035(2) 0.031(2) -0.0010(18) 0.0004(18) 0.0032(18) 
C18A 0.036(2) 0.027(2) 0.026(2) 0.0044(16) 0.0109(17) 0.0030(17) 
C19A 0.037(2) 0.034(2) 0.032(2) 0.0078(18) 0.0131(19) 0.0066(18) 
C20A 0.044(3) 0.034(2) 0.037(2) 0.0016(19) 0.021(2) 0.0044(19) 
C21A 0.053(3) 0.038(2) 0.028(2) -0.0004(18) 0.019(2) 0.003(2) 
C22A 0.051(3) 0.032(2) 0.028(2) 0.0005(18) 0.0081(19) -0.002(2) 
C23A 0.036(2) 0.033(2) 0.027(2) 0.0019(17) 0.0070(18) 0.0038(18) 
C24A 0.050(3) 0.062(3) 0.050(3) 0.011(3) 0.028(2) 0.016(2) 
C25A 0.063(4) 0.117(6) 0.056(4) 0.009(4) 0.040(3) 0.022(4) 
C26A 0.083(5) 0.073(4) 0.116(6) 0.020(4) 0.044(4) 0.045(4) 
C27A 0.043(3) 0.104(5) 0.051(3) 0.018(3) 0.013(3) 0.012(3) 
C28A 0.063(3) 0.052(3) 0.024(2) 0.002(2) 0.008(2) 0.005(2) 
C29A 0.073(4) 0.090(5) 0.037(3) -0.008(3) -0.005(3) -0.006(3) 
C30A 0.076(4) 0.062(3) 0.040(3) 0.008(3) 0.006(3) 0.020(3) 
C31A 0.094(5) 0.101(5) 0.029(3) 0.015(3) 0.022(3) 0.037(4) 
B 0.038(3) 0.053(3) 0.023(3) -0.006(2) -0.003(2) 0.006(2) 
F3 0.062(2) 0.090(3) 0.077(2) -0.056(2) -0.0302(18) 0.0397(19) 
F4 0.062(2) 0.086(2) 0.0320(16) 0.0055(15) -0.0007(14) 0.0400(17) 
Cl1S 0.0998(14) 0.0837(12) 0.0627(10) 0.0219(9) -0.0299(9) -0.0100(10) 
C1S 0.064(4) 0.063(4) 0.062(4) 0.018(3) -0.001(3) -0.007(3) 
Cl2S 0.0580(9) 0.0646(9) 0.0748(10) 0.0041(8) -0.0004(7) 0.0161(7) 
Cl3A 0.108(2) 0.108(2) 0.0965(19) -0.0113(15) -0.0183(16) -0.0219(16) 
Cl4A 0.0639(14) 0.112(2) 0.115(2) -0.0381(17) 0.0158(13) -0.0554(16) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Cu1 O1 1.850(3) . y 
Cu1 N5 1.924(3) . y 
Cu1 N5A 1.933(3) . y 
Cu1 O1A 1.948(3) . y 
O1 C19 1.322(5) . ? 
C1 N5 1.334(5) . ? 
C1 N2 1.354(5) . ? 
C1 C18 1.459(5) . ? 
N2 C3 1.383(5) . ? 
C3 C4 1.378(5) . ? 
C3 C6 1.464(5) . ? 
C4 N5 1.392(5) . ? 
C4 C12 1.475(6) . ? 
C6 C11 1.389(6) . ? 
C6 C7 1.399(6) . ? 
C7 C8 1.392(6) . ? 
C8 C9 1.387(7) . ? 
C9 C10 1.387(6) . ? 
C10 C11 1.384(6) . ? 
C12 C13 1.393(6) . ? 
C12 C17 1.401(6) . ? 
C13 C14 1.386(7) . ? 
C14 C15 1.376(8) . ? 
C15 C16 1.368(8) . ? 
C16 C17 1.398(7) . ? 
C18 C23 1.399(5) . ? 
C18 C19 1.425(5) . ? 
C19 C20 1.424(6) . ? 
C20 C21 1.379(6) . ? 
C20 C24 1.548(5) . ? 
C21 C22 1.407(6) . ? 
C22 C23 1.372(6) . ? 
C22 C28 1.531(6) . ? 
C24 C27 1.529(6) . ? 
C24 C26 1.538(7) . ? 
C24 C25 1.543(7) . ? 
C28 C29' 1.459(9) . ? 
C28 C30 1.483(7) . ? 
C28 C30' 1.525(8) . ? 
C28 C29 1.534(6) . ? 
C28 C31' 1.587(9) . ? 
C28 C31 1.600(7) . ? 
C1A N5A 1.345(5) . ? 
C1A N2A 1.349(5) . ? 
C1A C18A 1.447(5) . ? 
O1A C19A 1.264(5) . ? 
N2A C3A 1.374(5) . ? 
C3A C4A 1.391(5) . ? 
C3A C6A 1.462(5) . ? 
C4A N5A 1.374(5) . ? 
C4A C12A 1.468(5) . ? 
C6A C11A 1.386(6) . ? 
C6A C7A 1.404(6) . ? 
C7A C8A 1.379(6) . ? 
C8A C9A 1.377(7) . ? 
C9A C10A 1.380(7) . ? 
C10A C11A 1.391(6) . ? 
C12A C13A 1.387(6) . ? 
C12A C17A 1.394(6) . ? 
C13A C14A 1.394(6) . ? 
C14A C15A 1.377(8) . ? 
C15A C16A 1.379(7) . ? 
C16A C17A 1.387(6) . ? 
C18A C23A 1.401(6) . ? 
C18A C19A 1.449(6) . ? 
C19A C20A 1.460(6) . ? 
C20A C21A 1.365(7) . ? 
C20A C24A 1.540(7) . ? 
C21A C22A 1.420(6) . ? 
C22A C23A 1.383(6) . ? 
C22A C28A 1.545(7) . ? 
C24A C27A 1.536(9) . ? 
C24A C26A 1.537(8) . ? 
C24A C25A 1.552(7) . ? 
C28A C31A 1.525(7) . ? 
C28A C29A 1.530(8) . ? 
C28A C30A 1.532(7) . ? 
B F1' 1.334(6) . ? 
B F2 1.337(5) . ? 
B F3 1.349(5) . ? 
B F4 1.377(5) . ? 
B F1 1.428(6) . ? 
B F2' 1.434(6) . ? 
Cl1S C1S 1.728(6) . ? 
C1S Cl2S 1.762(6) . ? 
C2A Cl3A 1.721(7) . ? 
C2A Cl4A 1.740(7) . ? 
Cl4B C2B 1.734(10) . ? 
Cl3B C2B 1.735(10) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O1 Cu1 N5 93.66(13) . . y 
O1 Cu1 N5A 150.43(14) . . y 
N5 Cu1 N5A 101.86(13) . . y 
O1 Cu1 O1A 93.66(13) . . y 
N5 Cu1 O1A 143.06(17) . . y 
N5A Cu1 O1A 88.90(13) . . y 
C19 O1 Cu1 125.6(2) . . ? 
N5 C1 N2 108.3(3) . . ? 
N5 C1 C18 126.8(3) . . ? 
N2 C1 C18 124.9(3) . . ? 
C1 N2 C3 109.9(3) . . ? 
C4 C3 N2 105.4(3) . . ? 
C4 C3 C6 133.8(4) . . ? 
N2 C3 C6 120.8(3) . . ? 
C3 C4 N5 108.2(3) . . ? 
C3 C4 C12 131.0(4) . . ? 
N5 C4 C12 120.8(3) . . ? 
C1 N5 C4 108.2(3) . . ? 
C1 N5 Cu1 120.3(3) . . ? 
C4 N5 Cu1 128.7(3) . . ? 
C11 C6 C7 118.5(4) . . ? 
C11 C6 C3 122.0(4) . . ? 
C7 C6 C3 119.5(4) . . ? 
C8 C7 C6 120.4(4) . . ? 
C9 C8 C7 120.3(4) . . ? 
C8 C9 C10 119.3(4) . . ? 
C11 C10 C9 120.4(4) . . ? 
C10 C11 C6 121.0(4) . . ? 
C13 C12 C17 118.7(4) . . ? 
C13 C12 C4 122.3(4) . . ? 
C17 C12 C4 119.1(4) . . ? 
C14 C13 C12 120.3(5) . . ? 
C15 C14 C13 120.5(5) . . ? 
C16 C15 C14 120.1(5) . . ? 
C15 C16 C17 120.4(5) . . ? 
C16 C17 C12 119.9(5) . . ? 
C23 C18 C19 119.8(4) . . ? 
C23 C18 C1 119.2(3) . . ? 
C19 C18 C1 121.0(3) . . ? 
O1 C19 C20 119.2(3) . . ? 
O1 C19 C18 122.6(4) . . ? 
C20 C19 C18 118.2(4) . . ? 
C21 C20 C19 118.7(4) . . ? 
C21 C20 C24 121.3(4) . . ? 
C19 C20 C24 119.8(4) . . ? 
C20 C21 C22 123.9(4) . . ? 
C23 C22 C21 116.8(4) . . ? 
C23 C22 C28 122.5(4) . . ? 
C21 C22 C28 120.7(4) . . ? 
C22 C23 C18 122.5(4) . . ? 
C27 C24 C26 108.2(4) . . ? 
C27 C24 C25 109.2(4) . . ? 
C26 C24 C25 107.2(4) . . ? 
C27 C24 C20 108.1(3) . . ? 
C26 C24 C20 112.0(4) . . ? 
C25 C24 C20 112.0(4) . . ? 
C29' C28 C30 127.7(10) . . ? 
C29' C28 C30' 120.6(9) . . ? 
C30 C28 C30' 41.5(6) . . ? 
C29' C28 C22 118.0(9) . . ? 
C30 C28 C22 113.7(5) . . ? 
C30' C28 C22 109.9(7) . . ? 
C29' C28 C29 37.6(7) . . ? 
C30 C28 C29 112.3(5) . . ? 
C30' C28 C29 136.2(8) . . ? 
C22 C28 C29 113.6(4) . . ? 
C29' C28 C31' 108.5(9) . . ? 
C30 C28 C31' 58.6(7) . . ? 
C30' C28 C31' 100.0(8) . . ? 
C22 C28 C31' 94.9(9) . . ? 
C29 C28 C31' 71.8(7) . . ? 
C29' C28 C31 63.9(8) . . ? 
C30 C28 C31 107.5(5) . . ? 
C30' C28 C31 69.7(7) . . ? 
C22 C28 C31 107.7(4) . . ? 
C29 C28 C31 101.1(4) . . ? 
C31' C28 C31 157.2(9) . . ? 
N5A C1A N2A 109.1(3) . . ? 
N5A C1A C18A 125.1(4) . . ? 
N2A C1A C18A 125.7(4) . . ? 
C19A O1A Cu1 131.1(3) . . ? 
C1A N2A C3A 109.5(3) . . ? 
N2A C3A C4A 105.3(3) . . ? 
N2A C3A C6A 122.5(4) . . ? 
C4A C3A C6A 132.1(4) . . ? 
N5A C4A C3A 108.7(3) . . ? 
N5A C4A C12A 119.4(3) . . ? 
C3A C4A C12A 131.8(3) . . ? 
C1A N5A C4A 107.4(3) . . ? 
C1A N5A Cu1 124.3(3) . . ? 
C4A N5A Cu1 124.5(3) . . ? 
C11A C6A C7A 118.9(4) . . ? 
C11A C6A C3A 120.2(4) . . ? 
C7A C6A C3A 120.8(4) . . ? 
C8A C7A C6A 119.9(4) . . ? 
C9A C8A C7A 120.7(5) . . ? 
C8A C9A C10A 120.2(4) . . ? 
C9A C10A C11A 119.7(4) . . ? 
C6A C11A C10A 120.6(4) . . ? 
C13A C12A C17A 119.2(4) . . ? 
C13A C12A C4A 121.3(4) . . ? 
C17A C12A C4A 119.5(4) . . ? 
C12A C13A C14A 119.9(4) . . ? 
C15A C14A C13A 120.2(4) . . ? 
C14A C15A C16A 120.4(4) . . ? 
C15A C16A C17A 119.6(5) . . ? 
C16A C17A C12A 120.7(4) . . ? 
C23A C18A C1A 120.3(4) . . ? 
C23A C18A C19A 119.6(4) . . ? 
C1A C18A C19A 120.1(4) . . ? 
O1A C19A C18A 122.9(4) . . ? 
O1A C19A C20A 118.5(4) . . ? 
C18A C19A C20A 118.6(4) . . ? 
C21A C20A C19A 117.7(4) . . ? 
C21A C20A C24A 123.2(4) . . ? 
C19A C20A C24A 119.1(4) . . ? 
C20A C21A C22A 123.5(4) . . ? 
C23A C22A C21A 119.0(4) . . ? 
C23A C22A C28A 119.0(4) . . ? 
C21A C22A C28A 122.0(4) . . ? 
C22A C23A C18A 121.0(4) . . ? 
C27A C24A C26A 111.5(5) . . ? 
C27A C24A C20A 111.0(4) . . ? 
C26A C24A C20A 109.1(5) . . ? 
C27A C24A C25A 107.7(5) . . ? 
C26A C24A C25A 107.3(5) . . ? 
C20A C24A C25A 110.1(4) . . ? 
C31A C28A C29A 109.9(5) . . ? 
C31A C28A C30A 108.6(5) . . ? 
C29A C28A C30A 107.4(5) . . ? 
C31A C28A C22A 112.1(4) . . ? 
C29A C28A C22A 109.2(4) . . ? 
C30A C28A C22A 109.5(4) . . ? 
F1' B F2 67.6(4) . . ? 
F1' B F3 116.6(5) . . ? 
F2 B F3 121.9(4) . . ? 
F1' B F4 122.0(5) . . ? 
F2 B F4 111.0(4) . . ? 
F3 B F4 111.5(3) . . ? 
F1' B F1 39.9(4) . . ? 
F2 B F1 106.7(4) . . ? 
F3 B F1 102.3(4) . . ? 
F4 B F1 100.6(4) . . ? 
F1' B F2' 105.4(5) . . ? 
F2 B F2' 39.7(4) . . ? 
F3 B F2' 94.6(5) . . ? 
F4 B F2' 100.9(4) . . ? 
F1 B F2' 145.4(5) . . ? 
Cl1S C1S Cl2S 112.3(3) . . ? 
Cl3A C2A Cl4A 110.5(4) . . ? 
Cl4B C2B Cl3B 126.4(16) . . ? 

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 O1 C19 -34.7(3) . . . . ? 
N5A Cu1 O1 C19 87.3(4) . . . . ? 
O1A Cu1 O1 C19 -178.5(3) . . . . ? 
N5 C1 N2 C3 1.0(4) . . . . ? 
C18 C1 N2 C3 179.5(3) . . . . ? 
C1 N2 C3 C4 -0.1(4) . . . . ? 
C1 N2 C3 C6 -178.8(3) . . . . ? 
N2 C3 C4 N5 -0.8(4) . . . . ? 
C6 C3 C4 N5 177.7(4) . . . . ? 
N2 C3 C4 C12 177.7(4) . . . . ? 
C6 C3 C4 C12 -3.9(8) . . . . ? 
N2 C1 N5 C4 -1.5(4) . . . . ? 
C18 C1 N5 C4 -180.0(4) . . . . ? 
N2 C1 N5 Cu1 161.2(2) . . . . ? 
C18 C1 N5 Cu1 -17.3(5) . . . . ? 
C3 C4 N5 C1 1.4(4) . . . . ? 
C12 C4 N5 C1 -177.2(3) . . . . ? 
C3 C4 N5 Cu1 -159.4(3) . . . . ? 
C12 C4 N5 Cu1 22.0(5) . . . . ? 
O1 Cu1 N5 C1 28.5(3) . . . . ? 
N5A Cu1 N5 C1 -126.1(3) . . . . ? 
O1A Cu1 N5 C1 129.6(3) . . . . ? 
O1 Cu1 N5 C4 -172.7(3) . . . . ? 
N5A Cu1 N5 C4 32.6(3) . . . . ? 
O1A Cu1 N5 C4 -71.7(4) . . . . ? 
C4 C3 C6 C11 32.8(7) . . . . ? 
N2 C3 C6 C11 -148.9(4) . . . . ? 
C4 C3 C6 C7 -148.3(4) . . . . ? 
N2 C3 C6 C7 30.0(6) . . . . ? 
C11 C6 C7 C8 -0.8(6) . . . . ? 
C3 C6 C7 C8 -179.8(4) . . . . ? 
C6 C7 C8 C9 1.2(7) . . . . ? 
C7 C8 C9 C10 -0.5(7) . . . . ? 
C8 C9 C10 C11 -0.5(7) . . . . ? 
C9 C10 C11 C6 0.8(6) . . . . ? 
C7 C6 C11 C10 -0.1(6) . . . . ? 
C3 C6 C11 C10 178.8(4) . . . . ? 
C3 C4 C12 C13 43.0(6) . . . . ? 
N5 C4 C12 C13 -138.8(4) . . . . ? 
C3 C4 C12 C17 -137.3(5) . . . . ? 
N5 C4 C12 C17 40.9(6) . . . . ? 
C17 C12 C13 C14 -0.3(6) . . . . ? 
C4 C12 C13 C14 179.4(4) . . . . ? 
C12 C13 C14 C15 0.2(7) . . . . ? 
C13 C14 C15 C16 -0.4(8) . . . . ? 
C14 C15 C16 C17 0.7(8) . . . . ? 
C15 C16 C17 C12 -0.8(7) . . . . ? 
C13 C12 C17 C16 0.6(6) . . . . ? 
C4 C12 C17 C16 -179.1(4) . . . . ? 
N5 C1 C18 C23 179.2(4) . . . . ? 
N2 C1 C18 C23 1.0(6) . . . . ? 
N5 C1 C18 C19 0.0(6) . . . . ? 
N2 C1 C18 C19 -178.2(4) . . . . ? 
Cu1 O1 C19 C20 -153.7(3) . . . . ? 
Cu1 O1 C19 C18 26.9(5) . . . . ? 
C23 C18 C19 O1 176.9(4) . . . . ? 
C1 C18 C19 O1 -3.9(6) . . . . ? 
C23 C18 C19 C20 -2.5(6) . . . . ? 
C1 C18 C19 C20 176.7(3) . . . . ? 
O1 C19 C20 C21 -176.3(4) . . . . ? 
C18 C19 C20 C21 3.1(6) . . . . ? 
O1 C19 C20 C24 8.7(6) . . . . ? 
C18 C19 C20 C24 -171.9(4) . . . . ? 
C19 C20 C21 C22 -1.3(6) . . . . ? 
C24 C20 C21 C22 173.6(4) . . . . ? 
C20 C21 C22 C23 -1.2(7) . . . . ? 
C20 C21 C22 C28 -179.5(4) . . . . ? 
C21 C22 C23 C18 1.9(6) . . . . ? 
C28 C22 C23 C18 -179.9(4) . . . . ? 
C19 C18 C23 C22 0.0(6) . . . . ? 
C1 C18 C23 C22 -179.3(4) . . . . ? 
C21 C20 C24 C27 -117.0(5) . . . . ? 
C19 C20 C24 C27 57.8(5) . . . . ? 
C21 C20 C24 C26 2.1(6) . . . . ? 
C19 C20 C24 C26 176.9(4) . . . . ? 
C21 C20 C24 C25 122.6(4) . . . . ? 
C19 C20 C24 C25 -62.6(5) . . . . ? 
C23 C22 C28 C29' 52.1(10) . . . . ? 
C21 C22 C28 C29' -129.7(9) . . . . ? 
C23 C22 C28 C30 -119.5(5) . . . . ? 
C21 C22 C28 C30 58.6(6) . . . . ? 
C23 C22 C28 C30' -164.3(7) . . . . ? 
C21 C22 C28 C30' 13.9(8) . . . . ? 
C23 C22 C28 C29 10.4(7) . . . . ? 
C21 C22 C28 C29 -171.4(5) . . . . ? 
C23 C22 C28 C31' -61.8(8) . . . . ? 
C21 C22 C28 C31' 116.4(8) . . . . ? 
C23 C22 C28 C31 121.5(5) . . . . ? 
C21 C22 C28 C31 -60.4(6) . . . . ? 
O1 Cu1 O1A C19A -171.0(5) . . . . ? 
N5 Cu1 O1A C19A 88.0(5) . . . . ? 
N5A Cu1 O1A C19A -20.5(5) . . . . ? 
N5A C1A N2A C3A 0.7(4) . . . . ? 
C18A C1A N2A C3A -177.1(4) . . . . ? 
C1A N2A C3A C4A -0.2(4) . . . . ? 
C1A N2A C3A C6A 177.2(4) . . . . ? 
N2A C3A C4A N5A -0.3(4) . . . . ? 
C6A C3A C4A N5A -177.4(4) . . . . ? 
N2A C3A C4A C12A 179.3(4) . . . . ? 
C6A C3A C4A C12A 2.3(7) . . . . ? 
N2A C1A N5A C4A -0.9(4) . . . . ? 
C18A C1A N5A C4A 177.0(4) . . . . ? 
N2A C1A N5A Cu1 157.9(3) . . . . ? 
C18A C1A N5A Cu1 -24.3(6) . . . . ? 
C3A C4A N5A C1A 0.8(4) . . . . ? 
C12A C4A N5A C1A -179.0(3) . . . . ? 
C3A C4A N5A Cu1 -158.0(3) . . . . ? 
C12A C4A N5A Cu1 22.3(5) . . . . ? 
O1 Cu1 N5A C1A 124.7(3) . . . . ? 
N5 Cu1 N5A C1A -115.2(3) . . . . ? 
O1A Cu1 N5A C1A 29.2(3) . . . . ? 
O1 Cu1 N5A C4A -80.1(4) . . . . ? 
N5 Cu1 N5A C4A 40.1(3) . . . . ? 
O1A Cu1 N5A C4A -175.6(3) . . . . ? 
N2A C3A C6A C11A -148.9(4) . . . . ? 
C4A C3A C6A C11A 27.7(6) . . . . ? 
N2A C3A C6A C7A 28.0(6) . . . . ? 
C4A C3A C6A C7A -155.4(4) . . . . ? 
C11A C6A C7A C8A 0.1(6) . . . . ? 
C3A C6A C7A C8A -176.9(4) . . . . ? 
C6A C7A C8A C9A 0.0(7) . . . . ? 
C7A C8A C9A C10A -0.3(7) . . . . ? 
C8A C9A C10A C11A 0.4(7) . . . . ? 
C7A C6A C11A C10A 0.0(6) . . . . ? 
C3A C6A C11A C10A 177.0(4) . . . . ? 
C9A C10A C11A C6A -0.2(6) . . . . ? 
N5A C4A C12A C13A -135.5(4) . . . . ? 
C3A C4A C12A C13A 44.9(6) . . . . ? 
N5A C4A C12A C17A 41.8(5) . . . . ? 
C3A C4A C12A C17A -137.9(4) . . . . ? 
C17A C12A C13A C14A -0.6(6) . . . . ? 
C4A C12A C13A C14A 176.7(4) . . . . ? 
C12A C13A C14A C15A 0.4(7) . . . . ? 
C13A C14A C15A C16A -0.8(8) . . . . ? 
C14A C15A C16A C17A 1.5(8) . . . . ? 
C15A C16A C17A C12A -1.7(7) . . . . ? 
C13A C12A C17A C16A 1.2(6) . . . . ? 
C4A C12A C17A C16A -176.1(4) . . . . ? 
N5A C1A C18A C23A -179.8(4) . . . . ? 
N2A C1A C18A C23A -2.2(6) . . . . ? 
N5A C1A C18A C19A -1.5(6) . . . . ? 
N2A C1A C18A C19A 176.0(4) . . . . ? 
Cu1 O1A C19A C18A 3.5(8) . . . . ? 
Cu1 O1A C19A C20A -173.7(3) . . . . ? 
C23A C18A C19A O1A -169.1(5) . . . . ? 
C1A C18A C19A O1A 12.6(7) . . . . ? 
C23A C18A C19A C20A 8.2(6) . . . . ? 
C1A C18A C19A C20A -170.1(4) . . . . ? 
O1A C19A C20A C21A 169.0(5) . . . . ? 
C18A C19A C20A C21A -8.4(6) . . . . ? 
O1A C19A C20A C24A -8.2(7) . . . . ? 
C18A C19A C20A C24A 174.4(4) . . . . ? 
C19A C20A C21A C22A 2.6(7) . . . . ? 
C24A C20A C21A C22A 179.6(5) . . . . ? 
C20A C21A C22A C23A 3.8(7) . . . . ? 
C20A C21A C22A C28A -177.7(4) . . . . ? 
C21A C22A C23A C18A -4.2(7) . . . . ? 
C28A C22A C23A C18A 177.3(4) . . . . ? 
C1A C18A C23A C22A 176.5(4) . . . . ? 
C19A C18A C23A C22A -1.8(6) . . . . ? 
C21A C20A C24A C27A 125.5(5) . . . . ? 
C19A C20A C24A C27A -57.6(6) . . . . ? 
C21A C20A C24A C26A -111.2(6) . . . . ? 
C19A C20A C24A C26A 65.7(6) . . . . ? 
C21A C20A C24A C25A 6.3(7) . . . . ? 
C19A C20A C24A C25A -176.7(5) . . . . ? 
C23A C22A C28A C31A -175.5(5) . . . . ? 
C21A C22A C28A C31A 6.1(7) . . . . ? 
C23A C22A C28A C29A -53.4(6) . . . . ? 
C21A C22A C28A C29A 128.2(5) . . . . ? 
C23A C22A C28A C30A 64.0(6) . . . . ? 
C21A C22A C28A C30A -114.5(5) . . . . ? 

_diffrn_measured_fraction_theta_max    0.884 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    1.002 
_refine_diff_density_min   -0.766 
_refine_diff_density_rms    0.077