# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;
Laboratorio de Rayos X y Materiales Moleculares
Dpto. F\'isica Fundamental II. Facultad de F\'isica
Universidad de La Laguna
E-38204. La Laguna. Tenerife
Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-Perez'
loop_
_publ_author_name
J.Cano
M.Castellano
J.Ferrando-Soria
E.Pardo
M.Julve
F.Lloret
C.Mathoniere
J.Pasan
C.Ruiz-Perez
L.Canadillas-Delgado
R.Ruiz-Garcia

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 828222'
#TrackingRef '- compound1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H160 Cu2 N8 O12'
_chemical_formula_weight         1793.44

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P bca'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

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

_cell_length_a                   23.490(5)
_cell_length_b                   16.875(3)
_cell_length_c                   24.537(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9726(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3880
_exptl_absorpt_coefficient_mu    0.500
_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      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73800
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_detector                 'HUBER ADSC Q210r CCD detector'
_diffrn_detector_area_resol_mean 9.6
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            195832
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9873
_reflns_number_gt                9057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'mxcube (Gabadinho & McSweeney, 2010'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.1601P)^2^+2.3651P] 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     SHELXL
_refine_ls_extinction_coef       0.0297(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9873
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58665(8) 0.10592(11) 0.11580(7) 0.0325(4) Uani 1 1 d . . .
C2 C 0.55153(8) 0.16210(10) 0.07935(7) 0.0302(4) Uani 1 1 d . . .
C3 C 0.51571(8) 0.29223(10) 0.06894(7) 0.0324(4) Uani 1 1 d . . .
C4 C 0.47353(8) 0.33811(11) 0.09605(7) 0.0337(4) Uani 1 1 d . . .
H4 H 0.4668 0.3296 0.1329 0.040 Uiso 1 1 calc R . .
C5 C 0.44277(8) 0.39431(11) 0.06900(8) 0.0355(4) Uani 1 1 d . . .
H5 H 0.4151 0.4228 0.0877 0.043 Uiso 1 1 calc R . .
C6 C 0.45211(8) 0.41025(10) 0.01286(7) 0.0330(4) Uani 1 1 d . . .
C7 C 0.49383(8) 0.36342(10) -0.01494(7) 0.0329(4) Uani 1 1 d . . .
C8 C 0.52450(8) 0.30452(10) 0.01436(7) 0.0335(4) Uani 1 1 d . . .
H8 H 0.5511 0.2736 -0.0039 0.040 Uiso 1 1 calc R . .
C9 C 0.42393(8) 0.47066(10) -0.01570(7) 0.0334(4) Uani 1 1 d . . .
H9 H 0.3962 0.5004 0.0021 0.040 Uiso 1 1 calc R . .
C10 C 0.43640(8) 0.48730(10) -0.07024(7) 0.0325(4) Uani 1 1 d . . .
C11 C 0.47765(8) 0.43956(10) -0.09785(7) 0.0335(4) Uani 1 1 d . . .
C12 C 0.50490(8) 0.37846(10) -0.06975(7) 0.0346(4) Uani 1 1 d . . .
H12 H 0.5311 0.3470 -0.0881 0.042 Uiso 1 1 calc R . .
C13 C 0.41046(8) 0.55167(12) -0.09906(8) 0.0325(4) Uani 1 1 d . . .
H13 H 0.3832 0.5826 -0.0816 0.039 Uiso 1 1 calc R . .
C14 C 0.42494(8) 0.56854(10) -0.15161(7) 0.0320(4) Uani 1 1 d . . .
C15 C 0.46613(8) 0.52035(11) -0.17892(7) 0.0353(4) Uani 1 1 d . . .
H15 H 0.4759 0.5317 -0.2148 0.042 Uiso 1 1 calc R . .
C16 C 0.49123(9) 0.45826(11) -0.15320(7) 0.0359(4) Uani 1 1 d . . .
H16 H 0.5176 0.4274 -0.1719 0.043 Uiso 1 1 calc R . .
C17 C 0.37620(7) 0.61807(10) -0.22700(7) 0.0302(4) Uani 1 1 d . . .
C18 C 0.35597(8) 0.69248(10) -0.25774(7) 0.0312(4) Uani 1 1 d . . .
C19 C 0.64949(8) 0.06925(11) -0.07275(8) 0.0349(4) Uani 1 1 d . . .
H19B H 0.6802 0.0311 -0.0701 0.042 Uiso 1 1 calc R . .
H19A H 0.6577 0.1034 -0.1036 0.042 Uiso 1 1 calc R . .
C20 C 0.64929(8) 0.11940(12) -0.02142(8) 0.0382(4) Uani 1 1 d . . .
H20B H 0.6361 0.0875 0.0090 0.046 Uiso 1 1 calc R . .
H20A H 0.6229 0.1631 -0.0260 0.046 Uiso 1 1 calc R . .
C21 C 0.70840(9) 0.15228(14) -0.00834(9) 0.0464(5) Uani 1 1 d . . .
H21B H 0.7351 0.1088 -0.0045 0.056 Uiso 1 1 calc R . .
H21A H 0.7212 0.1856 -0.0381 0.056 Uiso 1 1 calc R . .
C22 C 0.70721(11) 0.20050(17) 0.04413(10) 0.0589(6) Uani 1 1 d . . .
H22A H 0.6811 0.2439 0.0401 0.088 Uiso 1 1 calc R . .
H22C H 0.7446 0.2206 0.0516 0.088 Uiso 1 1 calc R . .
H22B H 0.6951 0.1673 0.0737 0.088 Uiso 1 1 calc R . .
C23 C 0.57877(8) -0.03062(10) -0.03751(7) 0.0304(4) Uani 1 1 d . . .
H23A H 0.5786 -0.0001 -0.0040 0.036 Uiso 1 1 calc R . .
H23B H 0.5403 -0.0497 -0.0434 0.036 Uiso 1 1 calc R . .
C24 C 0.61746(8) -0.10151(11) -0.02974(8) 0.0363(4) Uani 1 1 d . . .
H24A H 0.6565 -0.0839 -0.0259 0.044 Uiso 1 1 calc R . .
H24B H 0.6152 -0.1358 -0.0614 0.044 Uiso 1 1 calc R . .
C25 C 0.59944(8) -0.14714(12) 0.02100(8) 0.0369(4) Uani 1 1 d . . .
H25A H 0.6053 -0.1141 0.0529 0.044 Uiso 1 1 calc R . .
H25B H 0.5592 -0.1593 0.0187 0.044 Uiso 1 1 calc R . .
C26 C 0.63285(11) -0.22374(14) 0.02757(9) 0.0479(5) Uani 1 1 d . . .
H26C H 0.6235 -0.2592 -0.0017 0.072 Uiso 1 1 calc R . .
H26B H 0.6232 -0.2480 0.0617 0.072 Uiso 1 1 calc R . .
H26A H 0.6729 -0.2124 0.0268 0.072 Uiso 1 1 calc R . .
C27 C 0.54430(8) 0.08106(11) -0.09038(7) 0.0318(4) Uani 1 1 d . . .
H27A H 0.5384 0.1079 -0.0559 0.038 Uiso 1 1 calc R . .
H27B H 0.5104 0.0501 -0.0979 0.038 Uiso 1 1 calc R . .
C28 C 0.55074(9) 0.14339(11) -0.13482(8) 0.0379(4) Uani 1 1 d . . .
H28A H 0.5618 0.1179 -0.1686 0.045 Uiso 1 1 calc R . .
H28B H 0.5806 0.1803 -0.1247 0.045 Uiso 1 1 calc R . .
C29 C 0.49533(9) 0.18854(11) -0.14337(8) 0.0392(4) Uani 1 1 d . . .
H29A H 0.4803 0.2039 -0.1081 0.047 Uiso 1 1 calc R . .
H29B H 0.5034 0.2367 -0.1635 0.047 Uiso 1 1 calc R . .
C30 C 0.44994(10) 0.14170(13) -0.17380(9) 0.0461(5) Uani 1 1 d . . .
H30B H 0.4643 0.1264 -0.2089 0.069 Uiso 1 1 calc R . .
H30C H 0.4167 0.1740 -0.1784 0.069 Uiso 1 1 calc R . .
H30A H 0.4403 0.0952 -0.1533 0.069 Uiso 1 1 calc R . .
C31 C 0.60478(8) -0.02108(11) -0.13649(7) 0.0335(4) Uani 1 1 d . . .
H31A H 0.6148 0.0164 -0.1649 0.040 Uiso 1 1 calc R . .
H31B H 0.6373 -0.0555 -0.1310 0.040 Uiso 1 1 calc R . .
C32 C 0.55561(9) -0.07095(11) -0.15661(7) 0.0355(4) Uani 1 1 d . . .
H32A H 0.5238 -0.0370 -0.1661 0.043 Uiso 1 1 calc R . .
H32B H 0.5434 -0.1069 -0.1281 0.043 Uiso 1 1 calc R . .
C33 C 0.57443(9) -0.11814(11) -0.20649(7) 0.0366(4) Uani 1 1 d . . .
H33B H 0.5850 -0.0815 -0.2353 0.044 Uiso 1 1 calc R . .
H33A H 0.6079 -0.1489 -0.1972 0.044 Uiso 1 1 calc R . .
C34 C 0.52876(10) -0.17347(12) -0.22753(8) 0.0451(5) Uani 1 1 d . . .
H34A H 0.5219 -0.2144 -0.2012 0.068 Uiso 1 1 calc R . .
H34B H 0.5411 -0.1970 -0.2611 0.068 Uiso 1 1 calc R . .
H34C H 0.4943 -0.1442 -0.2336 0.068 Uiso 1 1 calc R . .
C35 C 0.73521(8) 0.54054(10) -0.20171(7) 0.0346(4) Uani 1 1 d . . .
H35A H 0.7432 0.5140 -0.1675 0.042 Uiso 1 1 calc R . .
H35B H 0.7707 0.5631 -0.2147 0.042 Uiso 1 1 calc R . .
C36 C 0.69385(8) 0.60767(11) -0.19074(8) 0.0390(4) Uani 1 1 d . . .
H36A H 0.6557 0.5866 -0.1867 0.047 Uiso 1 1 calc R . .
H36B H 0.6939 0.6442 -0.2212 0.047 Uiso 1 1 calc R . .
C37 C 0.71114(8) 0.65122(11) -0.13880(8) 0.0367(4) Uani 1 1 d . . .
H37A H 0.7023 0.6182 -0.1076 0.044 Uiso 1 1 calc R . .
H37B H 0.7520 0.6599 -0.1392 0.044 Uiso 1 1 calc R . .
C38 C 0.68114(9) 0.73065(13) -0.13239(9) 0.0430(4) Uani 1 1 d . . .
H38C H 0.6906 0.7643 -0.1626 0.065 Uiso 1 1 calc R . .
H38B H 0.6932 0.7553 -0.0991 0.065 Uiso 1 1 calc R . .
H38A H 0.6407 0.7224 -0.1314 0.065 Uiso 1 1 calc R . .
C39 C 0.69642(9) 0.51822(12) -0.29521(7) 0.0382(4) Uani 1 1 d . . .
H39A H 0.6633 0.5508 -0.2876 0.046 Uiso 1 1 calc R . .
H39B H 0.6849 0.4775 -0.3208 0.046 Uiso 1 1 calc R . .
C40 C 0.74188(10) 0.56991(14) -0.32208(9) 0.0474(5) Uani 1 1 d . . .
H40A H 0.7486 0.6164 -0.2997 0.057 Uiso 1 1 calc R . .
H40B H 0.7772 0.5404 -0.3245 0.057 Uiso 1 1 calc R . .
C41 C 0.72373(12) 0.59593(15) -0.37908(9) 0.0547(6) Uani 1 1 d . . .
H41A H 0.6841 0.6122 -0.3781 0.066 Uiso 1 1 calc R . .
H41B H 0.7463 0.6414 -0.3899 0.066 Uiso 1 1 calc R . .
C42 C 0.73066(13) 0.53220(19) -0.42024(10) 0.0642(7) Uani 1 1 d . . .
H42B H 0.7679 0.5092 -0.4168 0.096 Uiso 1 1 calc R . .
H42C H 0.7263 0.5541 -0.4561 0.096 Uiso 1 1 calc R . .
H42A H 0.7023 0.4921 -0.4144 0.096 Uiso 1 1 calc R . .
C43 C 0.76605(8) 0.42424(11) -0.25319(8) 0.0354(4) Uani 1 1 d . . .
H43A H 0.7970 0.4556 -0.2679 0.042 Uiso 1 1 calc R . .
H43B H 0.7787 0.4026 -0.2186 0.042 Uiso 1 1 calc R . .
C44 C 0.75408(9) 0.35583(12) -0.29208(9) 0.0465(5) Uani 1 1 d . . .
H44A H 0.7373 0.3762 -0.3254 0.056 Uiso 1 1 calc R . .
H44B H 0.7271 0.3196 -0.2755 0.056 Uiso 1 1 calc R . .
C45 C 0.80933(9) 0.31129(11) -0.30559(9) 0.0420(4) Uani 1 1 d . . .
H45A H 0.8287 0.2983 -0.2718 0.050 Uiso 1 1 calc R . .
H45B H 0.7997 0.2619 -0.3236 0.050 Uiso 1 1 calc R . .
C46 C 0.84962(11) 0.35762(13) -0.34161(8) 0.0458(5) Uani 1 1 d . . .
H46B H 0.8311 0.3700 -0.3754 0.069 Uiso 1 1 calc R . .
H46A H 0.8830 0.3264 -0.3487 0.069 Uiso 1 1 calc R . .
H46C H 0.8604 0.4058 -0.3236 0.069 Uiso 1 1 calc R . .
C47 C 0.66556(9) 0.43184(11) -0.22057(8) 0.0397(4) Uani 1 1 d . . .
H47A H 0.6520 0.3968 -0.2491 0.048 Uiso 1 1 calc R A 1
H47B H 0.6350 0.4686 -0.2122 0.048 Uiso 1 1 calc R A 1
C48A C 0.67760(12) 0.38233(13) -0.16991(9) 0.0518(6) Uani 0.602(6) 1 d P B 1
H48A H 0.7182 0.3724 -0.1681 0.062 Uiso 0.602(6) 1 calc PR B 1
H48B H 0.6588 0.3315 -0.1741 0.062 Uiso 0.602(6) 1 calc PR B 1
C49A C 0.65814(16) 0.41983(19) -0.11378(14) 0.0423(9) Uani 0.602(6) 1 d P B 1
H49A H 0.6790 0.4685 -0.1073 0.051 Uiso 0.602(6) 1 calc PR B 1
H49B H 0.6179 0.4326 -0.1154 0.051 Uiso 0.602(6) 1 calc PR B 1
C50A C 0.6689(2) 0.3623(3) -0.06737(18) 0.0556(12) Uani 0.602(6) 1 d P B 1
H50B H 0.6570 0.3858 -0.0336 0.083 Uiso 0.602(6) 1 calc PR B 1
H50A H 0.7088 0.3501 -0.0656 0.083 Uiso 0.602(6) 1 calc PR B 1
H50C H 0.6477 0.3144 -0.0735 0.083 Uiso 0.602(6) 1 calc PR B 1
C48B C 0.67760(12) 0.38233(13) -0.16991(9) 0.0518(6) Uani 0.398(6) 1 d P B 2
H48C H 0.6953 0.3335 -0.1821 0.062 Uiso 0.398(6) 1 calc PR B 2
H48D H 0.7059 0.4106 -0.1487 0.062 Uiso 0.398(6) 1 calc PR B 2
C49B C 0.6359(2) 0.3626(3) -0.1360(2) 0.0459(15) Uani 0.398(6) 1 d P B 2
H49C H 0.6081 0.3312 -0.1558 0.055 Uiso 0.398(6) 1 calc PR B 2
H49D H 0.6170 0.4105 -0.1239 0.055 Uiso 0.398(6) 1 calc PR B 2
C50B C 0.6551(3) 0.3164(5) -0.0867(3) 0.0563(18) Uani 0.398(6) 1 d P B 2
H50E H 0.6226 0.3028 -0.0648 0.084 Uiso 0.398(6) 1 calc PR B 2
H50D H 0.6809 0.3482 -0.0656 0.084 Uiso 0.398(6) 1 calc PR B 2
H50F H 0.6741 0.2689 -0.0982 0.084 Uiso 0.398(6) 1 calc PR B 2
Cu1 Cu 0.593659(10) 0.250968(10) 0.165127(9) 0.03024(15) Uani 1 1 d . . .
N1 N 0.54786(7) 0.23608(9) 0.09929(6) 0.0323(3) Uani 1 1 d . . .
N2 N 0.40166(7) 0.63473(9) -0.17971(7) 0.0318(3) Uani 1 1 d . . .
N3 N 0.59438(6) 0.02463(9) -0.08429(5) 0.0300(3) Uani 1 1 d . . .
N4 N 0.71546(7) 0.47865(9) -0.24267(6) 0.0337(3) Uani 1 1 d . B .
O1 O 0.52948(6) 0.13572(7) 0.03739(5) 0.0333(3) Uani 1 1 d . . .
O2 O 0.59042(6) 0.03574(8) 0.10367(6) 0.0389(3) Uani 1 1 d . . .
O3 O 0.61033(7) 0.13861(8) 0.15737(5) 0.0369(3) Uani 1 1 d . . .
O4 O 0.36722(6) 0.55143(7) -0.24660(5) 0.0338(3) Uani 1 1 d . . .
O5 O 0.32865(6) 0.68486(8) -0.30008(5) 0.0379(3) Uani 1 1 d . . .
O6 O 0.36987(7) 0.75829(7) -0.23582(6) 0.0371(3) Uani 1 1 d . . .

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
C1 0.0431(9) 0.0249(8) 0.0293(8) 0.0007(7) -0.0009(7) -0.0002(6)
C2 0.0394(9) 0.0240(8) 0.0272(8) 0.0017(6) 0.0009(6) -0.0014(7)
C3 0.0437(9) 0.0225(8) 0.0308(8) 0.0008(6) -0.0048(7) -0.0023(7)
C4 0.0423(9) 0.0286(9) 0.0301(8) 0.0026(7) 0.0003(7) -0.0021(7)
C5 0.0425(9) 0.0306(9) 0.0332(9) 0.0018(7) 0.0004(7) 0.0004(7)
C6 0.0423(9) 0.0260(8) 0.0306(8) 0.0007(7) -0.0023(7) -0.0040(7)
C7 0.0460(9) 0.0206(8) 0.0322(8) -0.0004(6) -0.0062(7) -0.0006(7)
C8 0.0478(10) 0.0229(8) 0.0299(8) -0.0014(6) -0.0025(7) 0.0033(7)
C9 0.0402(9) 0.0258(8) 0.0343(9) -0.0012(7) -0.0009(7) 0.0004(7)
C10 0.0432(9) 0.0221(8) 0.0322(8) 0.0011(7) -0.0047(7) -0.0013(7)
C11 0.0482(10) 0.0246(8) 0.0277(8) -0.0025(6) -0.0041(7) -0.0006(7)
C12 0.0500(10) 0.0230(8) 0.0308(8) -0.0043(6) -0.0026(7) 0.0037(7)
C13 0.0409(9) 0.0248(9) 0.0317(9) -0.0012(7) -0.0020(7) 0.0011(6)
C14 0.0445(9) 0.0218(8) 0.0297(8) -0.0006(6) -0.0054(7) -0.0015(7)
C15 0.0489(10) 0.0295(9) 0.0275(8) -0.0003(7) -0.0020(7) 0.0013(7)
C16 0.0508(10) 0.0276(8) 0.0292(8) -0.0037(7) -0.0024(7) 0.0051(7)
C17 0.0395(8) 0.0234(8) 0.0277(8) -0.0002(6) 0.0013(6) 0.0013(6)
C18 0.0405(8) 0.0246(9) 0.0286(8) 0.0008(6) 0.0001(7) 0.0016(7)
C19 0.0377(9) 0.0332(9) 0.0339(9) -0.0004(7) 0.0014(7) -0.0042(7)
C20 0.0427(10) 0.0369(10) 0.0349(9) -0.0042(8) 0.0003(7) -0.0056(8)
C21 0.0466(11) 0.0525(12) 0.0399(10) -0.0099(9) 0.0021(8) -0.0123(9)
C22 0.0574(13) 0.0716(17) 0.0476(12) -0.0176(11) 0.0036(10) -0.0234(12)
C23 0.0396(8) 0.0259(8) 0.0256(8) 0.0006(6) 0.0004(6) -0.0009(7)
C24 0.0437(10) 0.0314(9) 0.0338(9) 0.0013(7) 0.0012(7) 0.0028(7)
C25 0.0458(10) 0.0338(10) 0.0310(9) 0.0041(7) -0.0043(7) 0.0052(7)
C26 0.0596(13) 0.0398(11) 0.0442(11) 0.0084(9) -0.0059(9) 0.0096(10)
C27 0.0404(9) 0.0276(9) 0.0273(8) 0.0006(6) -0.0012(6) 0.0015(7)
C28 0.0472(10) 0.0323(9) 0.0341(9) 0.0066(7) 0.0011(7) -0.0023(7)
C29 0.0565(11) 0.0267(8) 0.0345(9) 0.0048(7) -0.0025(8) 0.0016(8)
C30 0.0566(12) 0.0361(10) 0.0457(11) 0.0064(9) -0.0094(9) 0.0005(9)
C31 0.0426(9) 0.0326(9) 0.0253(8) -0.0034(7) 0.0032(7) 0.0012(7)
C32 0.0459(10) 0.0317(9) 0.0287(8) -0.0053(7) 0.0008(7) -0.0012(7)
C33 0.0495(10) 0.0306(9) 0.0297(8) -0.0026(7) 0.0033(7) -0.0009(8)
C34 0.0669(13) 0.0360(10) 0.0326(9) -0.0047(8) 0.0019(9) -0.0096(9)
C35 0.0431(9) 0.0266(8) 0.0342(9) -0.0059(7) -0.0066(7) 0.0010(7)
C36 0.0448(10) 0.0303(9) 0.0419(10) -0.0065(7) -0.0070(8) 0.0044(7)
C37 0.0440(9) 0.0297(9) 0.0364(9) -0.0034(7) 0.0003(7) 0.0014(7)
C38 0.0486(11) 0.0335(9) 0.0470(11) -0.0072(9) 0.0034(9) 0.0021(8)
C39 0.0476(10) 0.0351(9) 0.0318(9) -0.0022(7) -0.0073(7) 0.0013(8)
C40 0.0554(12) 0.0464(12) 0.0406(10) 0.0091(9) -0.0053(9) 0.0005(9)
C41 0.0695(14) 0.0547(13) 0.0399(11) 0.0112(10) -0.0025(10) 0.0098(11)
C42 0.0750(17) 0.0732(19) 0.0444(13) 0.0017(12) -0.0054(11) -0.0045(14)
C43 0.0439(9) 0.0268(8) 0.0354(9) -0.0043(7) -0.0030(7) 0.0014(7)
C44 0.0491(11) 0.0367(10) 0.0538(12) -0.0189(9) -0.0008(9) -0.0022(8)
C45 0.0549(11) 0.0278(9) 0.0434(10) -0.0082(7) 0.0012(8) 0.0004(8)
C46 0.0595(12) 0.0380(11) 0.0398(10) -0.0081(8) 0.0034(9) -0.0021(9)
C47 0.0483(10) 0.0302(9) 0.0406(10) -0.0047(7) 0.0017(8) -0.0040(7)
C48A 0.0853(17) 0.0271(10) 0.0430(11) -0.0016(8) -0.0016(10) -0.0021(10)
C49A 0.0531(19) 0.0293(17) 0.0444(18) -0.0023(13) 0.0076(14) -0.0041(13)
C50A 0.072(3) 0.050(3) 0.045(2) 0.0076(19) 0.0110(19) 0.012(2)
C48B 0.0853(17) 0.0271(10) 0.0430(11) -0.0016(8) -0.0016(10) -0.0021(10)
C49B 0.048(3) 0.038(3) 0.052(3) 0.004(2) 0.011(2) 0.002(2)
C50B 0.067(4) 0.052(4) 0.050(4) 0.013(3) 0.012(3) 0.005(3)
Cu1 0.0444(2) 0.0198(2) 0.0266(2) -0.00067(7) -0.00479(8) 0.00133(7)
N1 0.0453(9) 0.0234(7) 0.0280(7) 0.0015(6) -0.0045(6) -0.0001(6)
N2 0.0449(8) 0.0226(7) 0.0279(7) -0.0007(6) -0.0030(6) 0.0007(6)
N3 0.0384(8) 0.0266(8) 0.0249(7) -0.0013(5) 0.0014(5) -0.0010(5)
N4 0.0437(8) 0.0262(7) 0.0311(7) -0.0053(6) -0.0049(6) -0.0009(6)
O1 0.0437(7) 0.0269(6) 0.0293(6) -0.0018(5) -0.0031(5) -0.0025(5)
O2 0.0587(9) 0.0216(7) 0.0365(8) -0.0021(6) -0.0044(6) 0.0033(5)
O3 0.0542(8) 0.0246(7) 0.0319(6) -0.0030(5) -0.0089(6) 0.0040(6)
O4 0.0454(7) 0.0232(6) 0.0329(6) -0.0038(5) -0.0032(5) 0.0002(5)
O5 0.0525(8) 0.0296(7) 0.0315(6) 0.0004(5) -0.0098(5) 0.0001(5)
O6 0.0555(8) 0.0239(6) 0.0318(7) -0.0006(5) -0.0082(6) 0.0021(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.224(2) . ?
C1 O3 1.286(2) . ?
C1 C2 1.543(2) . ?
C2 O1 1.236(2) . ?
C2 N1 1.344(2) . ?
C3 C8 1.371(2) . ?
C3 N1 1.422(2) . ?
C3 C4 1.423(3) . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(3) . ?
C5 H5 0.9300 . ?
C6 C9 1.403(3) . ?
C6 C7 1.432(3) . ?
C7 C12 1.393(3) . ?
C7 C8 1.423(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.431(3) . ?
C10 C13 1.432(3) . ?
C11 C12 1.396(2) . ?
C11 C16 1.430(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(3) . ?
C13 H13 0.9300 . ?
C14 N2 1.422(2) . ?
C14 C15 1.430(3) . ?
C15 C16 1.358(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O4 1.241(2) . ?
C17 N2 1.335(2) . ?
C17 C18 1.540(2) . ?
C18 O5 1.228(2) . ?
C18 O6 1.276(2) . ?
C19 C20 1.518(3) . ?
C19 N3 1.524(2) . ?
C19 H19B 0.9700 . ?
C19 H19A 0.9700 . ?
C20 C21 1.529(3) . ?
C20 H20B 0.9700 . ?
C20 H20A 0.9700 . ?
C21 C22 1.523(3) . ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22B 0.9600 . ?
C23 C24 1.514(2) . ?
C23 N3 1.524(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.521(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C27 N3 1.521(2) . ?
C27 C28 1.523(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.523(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30A 0.9600 . ?
C31 C32 1.512(3) . ?
C31 N3 1.515(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.526(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.513(3) . ?
C33 H33B 0.9700 . ?
C33 H33A 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.516(3) . ?
C35 N4 1.522(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.526(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.523(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38A 0.9600 . ?
C39 N4 1.519(2) . ?
C39 C40 1.528(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.527(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.484(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42A 0.9600 . ?
C43 C44 1.524(2) . ?
C43 N4 1.524(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.536(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.512(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46B 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N4 1.514(2) . ?
C47 C48A 1.524(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48A C49A 1.583(4) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A C50A 1.518(5) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A H50B 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50C 0.9600 . ?
C49B C50B 1.510(8) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B H50E 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50F 0.9600 . ?
Cu1 O6 1.9410(15) 5_665 ?
Cu1 O3 1.9453(14) . ?
Cu1 N1 1.9571(16) . ?
Cu1 N2 1.9647(16) 5_665 ?
N2 Cu1 1.9647(16) 5_665 ?
O6 Cu1 1.9410(15) 5_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O3 125.20(17) . . ?
O2 C1 C2 119.50(16) . . ?
O3 C1 C2 115.30(15) . . ?
O1 C2 N1 127.69(17) . . ?
O1 C2 C1 119.06(16) . . ?
N1 C2 C1 113.23(15) . . ?
C8 C3 N1 122.17(17) . . ?
C8 C3 C4 118.64(16) . . ?
N1 C3 C4 119.18(16) . . ?
C5 C4 C3 121.31(17) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.43(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C9 C6 C5 123.31(17) . . ?
C9 C6 C7 119.07(16) . . ?
C5 C6 C7 117.59(16) . . ?
C12 C7 C8 121.38(17) . . ?
C12 C7 C6 119.15(16) . . ?
C8 C7 C6 119.44(16) . . ?
C3 C8 C7 121.54(17) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C6 121.67(17) . . ?
C10 C9 H9 119.2 . . ?
C6 C9 H9 119.2 . . ?
C9 C10 C11 118.82(16) . . ?
C9 C10 C13 122.38(17) . . ?
C11 C10 C13 118.78(17) . . ?
C12 C11 C10 119.51(16) . . ?
C12 C11 C16 121.99(17) . . ?
C10 C11 C16 118.46(16) . . ?
C7 C12 C11 121.73(17) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C10 121.27(18) . . ?
C14 C13 H13 119.4 . . ?
C10 C13 H13 119.4 . . ?
C13 C14 N2 121.76(17) . . ?
C13 C14 C15 119.54(16) . . ?
N2 C14 C15 118.67(16) . . ?
C16 C15 C14 120.98(17) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.97(17) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
O4 C17 N2 127.13(16) . . ?
O4 C17 C18 119.77(15) . . ?
N2 C17 C18 113.09(15) . . ?
O5 C18 O6 125.55(16) . . ?
O5 C18 C17 119.36(15) . . ?
O6 C18 C17 115.09(15) . . ?
C20 C19 N3 115.28(15) . . ?
C20 C19 H19B 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N3 C19 H19A 108.5 . . ?
H19B C19 H19A 107.5 . . ?
C19 C20 C21 111.94(16) . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
H20B C20 H20A 107.9 . . ?
C22 C21 C20 110.75(18) . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21B C21 H21A 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C24 C23 N3 115.72(14) . . ?
C24 C23 H23A 108.4 . . ?
N3 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N3 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 109.60(15) . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 111.88(17) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
N3 C27 C28 115.21(15) . . ?
N3 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N3 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 111.05(16) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 113.98(16) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C32 C31 N3 115.86(15) . . ?
C32 C31 H31A 108.3 . . ?
N3 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N3 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 109.33(16) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 112.98(16) . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
H33B C33 H33A 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 115.76(15) . . ?
C36 C35 H35A 108.3 . . ?
N4 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N4 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 109.73(15) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C36 112.77(16) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
N4 C39 C40 114.28(16) . . ?
N4 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
N4 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 111.36(19) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 112.6(2) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
C44 C43 N4 114.75(16) . . ?
C44 C43 H43A 108.6 . . ?
N4 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N4 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 110.48(17) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.70(18) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
N4 C47 C48A 115.75(18) . . ?
N4 C47 H47A 108.3 . . ?
C48A C47 H47A 108.3 . . ?
N4 C47 H47B 108.3 . . ?
C48A C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48A C49A 115.9(2) . . ?
C47 C48A H48A 108.3 . . ?
C49A C48A H48A 108.3 . . ?
C47 C48A H48B 108.3 . . ?
C49A C48A H48B 108.3 . . ?
H48A C48A H48B 107.4 . . ?
C50A C49A C48A 110.4(3) . . ?
C50A C49A H49A 109.6 . . ?
C48A C49A H49A 109.6 . . ?
C50A C49A H49B 109.6 . . ?
C48A C49A H49B 109.6 . . ?
H49A C49A H49B 108.1 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50A 109.5 . . ?
H50B C50A H50A 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
C50B C49B H49C 108.7 . . ?
C50B C49B H49D 108.7 . . ?
H49C C49B H49D 107.6 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50D 109.5 . . ?
H50E C50B H50D 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
O6 Cu1 O3 85.42(5) 5_665 . ?
O6 Cu1 N1 165.92(6) 5_665 . ?
O3 Cu1 N1 84.53(6) . . ?
O6 Cu1 N2 83.78(6) 5_665 5_665 ?
O3 Cu1 N2 164.44(7) . 5_665 ?
N1 Cu1 N2 107.89(7) . 5_665 ?
C2 N1 C3 117.54(15) . . ?
C2 N1 Cu1 112.61(12) . . ?
C3 N1 Cu1 129.69(12) . . ?
C17 N2 C14 115.35(15) . . ?
C17 N2 Cu1 112.96(12) . 5_665 ?
C14 N2 Cu1 131.40(12) . 5_665 ?
C31 N3 C27 111.13(13) . . ?
C31 N3 C23 111.36(14) . . ?
C27 N3 C23 105.73(13) . . ?
C31 N3 C19 105.75(13) . . ?
C27 N3 C19 111.47(15) . . ?
C23 N3 C19 111.52(13) . . ?
C47 N4 C35 110.95(14) . . ?
C47 N4 C39 107.78(14) . . ?
C35 N4 C39 110.40(14) . . ?
C47 N4 C43 110.49(14) . . ?
C35 N4 C43 106.72(14) . . ?
C39 N4 C43 110.53(14) . . ?
C1 O3 Cu1 114.13(12) . . ?
C18 O6 Cu1 114.80(11) . 5_665 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.146