# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mo_10bo_so7_0ma
#TrackingRef 'Zn complex 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H19 N3 O4 Zn'
_chemical_formula_sum            'C15 H19 N3 O4 Zn'
_chemical_formula_weight         370.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   14.7323(10)
_cell_length_b                   8.1094(5)
_cell_length_c                   13.5844(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1622.93(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32715
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
The intensity data was collected on a Bruker X8 Apex II
CCD diffractometer using an exposure time of 15 seconds/frame.
A total of 2217 frames were collected with a frame width of
0.5\% covering up to \q = 28.37\% with 99.9% completeness
accomplished.
;

_diffrn_ambient_temperature      100(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 X8 ApexII 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            30990
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         28.35
_reflns_number_total             4040
_reflns_number_gt                3707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'DIAMOND (Brandenburg & Putz, 2005), ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (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^)+(0.0300P)^2^+0.3352P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.441(10)
_refine_ls_number_reflns         4040
_refine_ls_number_parameters     213
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.011
_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
C1 C 0.55942(15) 1.0376(3) 0.39608(18) 0.0302(5) Uani 1 1 d . . .
H1A H 0.5383 0.9243 0.4061 0.045 Uiso 1 1 calc R . .
H1B H 0.5363 1.0792 0.3332 0.045 Uiso 1 1 calc R . .
H1C H 0.5372 1.1076 0.4497 0.045 Uiso 1 1 calc R . .
C2 C 0.66092(17) 1.0403(3) 0.39484(19) 0.0224(5) Uani 1 1 d . . .
C3 C 0.72135(16) 1.1005(3) 0.32620(18) 0.0235(5) Uani 1 1 d . . .
H3 H 0.7065 1.1544 0.2662 0.028 Uiso 1 1 calc R . .
C4 C 0.80831(17) 1.0673(3) 0.36145(19) 0.0231(5) Uani 1 1 d . . .
C5 C 0.89836(15) 1.1018(3) 0.31494(19) 0.0315(5) Uani 1 1 d . . .
H5A H 0.9464 1.0490 0.3536 0.047 Uiso 1 1 calc R . .
H5B H 0.9087 1.2211 0.3130 0.047 Uiso 1 1 calc R . .
H5C H 0.8989 1.0578 0.2477 0.047 Uiso 1 1 calc R . .
C6 C 0.68163(11) 0.89275(19) 0.5582(2) 0.0192(3) Uani 1 1 d . . .
H6A H 0.7049 0.7782 0.5578 0.023 Uiso 1 1 calc R . .
H6B H 0.6145 0.8875 0.5585 0.023 Uiso 1 1 calc R . .
C7 C 0.71333(16) 0.9778(3) 0.65037(18) 0.0190(5) Uani 1 1 d . . .
C8 C 0.65290(19) 1.0434(4) 0.71724(18) 0.0246(5) Uani 1 1 d . . .
H8 H 0.5895 1.0392 0.7050 0.030 Uiso 1 1 calc R . .
C9 C 0.68618(19) 1.1164(3) 0.80350(19) 0.0295(5) Uani 1 1 d . . .
H9 H 0.6456 1.1616 0.8507 0.035 Uiso 1 1 calc R . .
C10 C 0.77814(17) 1.1216(3) 0.81888(17) 0.0278(5) Uani 1 1 d . . .
H10 H 0.8023 1.1708 0.8767 0.033 Uiso 1 1 calc R . .
C11 C 0.83515(18) 1.0538(3) 0.74831(18) 0.0241(5) Uani 1 1 d . . .
H11 H 0.8989 1.0582 0.7587 0.029 Uiso 1 1 calc R . .
C12 C 1.05736(10) 0.9948(2) 0.52754(15) 0.0231(5) Uani 1 1 d D . .
C13 C 1.14824(14) 1.0784(2) 0.5392(2) 0.0326(7) Uani 1 1 d . . .
H13A H 1.1919 1.0004 0.5674 0.049 Uiso 1 1 calc R . .
H13B H 1.1419 1.1736 0.5832 0.049 Uiso 1 1 calc R . .
H13C H 1.1699 1.1156 0.4748 0.049 Uiso 1 1 calc R . .
C14 C 0.90766(13) 0.5810(2) 0.59864(17) 0.0209(4) Uani 1 1 d . . .
C15 C 0.88877(15) 0.3980(3) 0.6018(2) 0.0332(5) Uani 1 1 d . . .
H15A H 0.9442 0.3390 0.6206 0.050 Uiso 1 1 calc R . .
H15B H 0.8689 0.3606 0.5367 0.050 Uiso 1 1 calc R . .
H15C H 0.8410 0.3756 0.6502 0.050 Uiso 1 1 calc R . .
O1 O 1.04435(11) 0.88637(18) 0.46440(12) 0.0288(3) Uani 1 1 d . . .
O2 O 0.99498(8) 1.04146(15) 0.58699(11) 0.0270(3) Uani 1 1 d DU . .
O3 O 0.85885(9) 0.66552(15) 0.53930(12) 0.0234(3) Uani 1 1 d . . .
O4 O 0.96549(11) 0.6444(2) 0.65229(12) 0.0314(4) Uani 1 1 d . . .
Zn1 Zn 0.891300(13) 0.89920(2) 0.55421(2) 0.01892(6) Uani 1 1 d DU . .
N1 N 0.80324(14) 0.9901(2) 0.44897(15) 0.0193(4) Uani 1 1 d . . .
N2 N 0.71167(13) 0.9763(2) 0.46892(15) 0.0191(4) Uani 1 1 d . . .
N3 N 0.80374(14) 0.9822(2) 0.66588(14) 0.0193(4) 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 0.0234(11) 0.0386(12) 0.0285(12) 0.0068(10) -0.0075(9) 0.0011(9)
C2 0.0260(13) 0.0172(12) 0.0242(13) -0.0016(10) -0.0061(10) 0.0014(10)
C3 0.0295(12) 0.0213(10) 0.0198(11) 0.0040(8) -0.0049(10) 0.0019(9)
C4 0.0296(12) 0.0170(10) 0.0226(13) 0.0018(9) -0.0019(10) -0.0009(9)
C5 0.0287(11) 0.0384(13) 0.0275(13) 0.0118(10) -0.0008(9) -0.0024(10)
C6 0.0214(7) 0.0169(6) 0.0194(9) 0.0020(10) -0.0022(13) -0.0022(6)
C7 0.0256(13) 0.0153(11) 0.0161(11) 0.0023(8) -0.0041(9) -0.0041(9)
C8 0.0275(13) 0.0251(14) 0.0212(13) 0.0003(10) -0.0001(10) -0.0013(11)
C9 0.0399(14) 0.0256(11) 0.0230(13) -0.0031(9) 0.0030(10) -0.0036(10)
C10 0.0409(13) 0.0233(10) 0.0192(11) -0.0016(8) -0.0041(10) -0.0060(9)
C11 0.0335(14) 0.0189(10) 0.0199(12) 0.0024(9) -0.0061(9) -0.0044(10)
C12 0.0226(10) 0.0161(8) 0.0306(13) 0.0055(7) -0.0015(8) 0.0006(7)
C13 0.0219(9) 0.0202(8) 0.056(2) -0.0049(11) 0.0009(12) -0.0009(7)
C14 0.0216(10) 0.0192(9) 0.0218(10) 0.0026(8) 0.0078(8) 0.0035(7)
C15 0.0312(12) 0.0173(10) 0.0511(15) 0.0086(9) 0.0084(11) 0.0051(8)
O1 0.0302(8) 0.0250(8) 0.0313(9) 0.0012(7) -0.0019(7) -0.0033(6)
O2 0.0195(7) 0.0213(7) 0.0401(9) -0.0005(6) 0.0005(6) 0.0010(5)
O3 0.0269(6) 0.0167(6) 0.0265(10) 0.0011(6) -0.0049(7) 0.0008(5)
O4 0.0297(8) 0.0355(8) 0.0291(9) 0.0082(7) -0.0048(7) -0.0034(7)
Zn1 0.02270(10) 0.01452(9) 0.01956(10) 0.00052(14) -0.00425(14) -0.00028(7)
N1 0.0225(10) 0.0158(9) 0.0198(11) 0.0024(8) -0.0018(8) -0.0003(8)
N2 0.0224(11) 0.0153(10) 0.0198(10) 0.0004(8) -0.0062(8) 0.0006(8)
N3 0.0259(11) 0.0157(10) 0.0162(11) 0.0018(8) -0.0017(8) -0.0028(8)

_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 C2 1.496(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.357(3) . ?
C2 C3 1.379(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.346(3) . ?
C4 C5 1.496(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.458(3) . ?
C6 C7 1.504(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.349(3) . ?
C7 C8 1.379(4) . ?
C8 C9 1.401(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.344(3) . ?
C11 H11 0.9500 . ?
C12 O1 1.243(2) . ?
C12 O2 1.281(2) . ?
C12 C13 1.509(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.233(3) . ?
C14 O3 1.279(3) . ?
C14 C15 1.511(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O2 Zn1 1.9653(8) . ?
O3 Zn1 1.9649(13) . ?
Zn1 N1 2.066(2) . ?
Zn1 N3 2.102(2) . ?
N1 N2 1.381(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 106.3(2) . . ?
N2 C2 C1 122.5(2) . . ?
C3 C2 C1 131.2(2) . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 110.0(2) . . ?
N1 C4 C5 120.6(2) . . ?
C3 C4 C5 129.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.67(13) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 121.6(2) . . ?
N3 C7 C6 116.7(2) . . ?
C8 C7 C6 121.7(2) . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N3 C11 C10 122.6(2) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O1 C12 O2 122.24(15) . . ?
O1 C12 C13 121.82(18) . . ?
O2 C12 C13 115.94(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O3 122.53(18) . . ?
O4 C14 C15 121.3(2) . . ?
O3 C14 C15 116.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 O2 Zn1 103.97(10) . . ?
C14 O3 Zn1 108.34(13) . . ?
O3 Zn1 O2 141.14(6) . . ?
O3 Zn1 N1 96.89(7) . . ?
O2 Zn1 N1 115.81(7) . . ?
O3 Zn1 N3 103.52(7) . . ?
O2 Zn1 N3 97.21(7) . . ?
N1 Zn1 N3 89.99(6) . . ?
C4 N1 N2 105.4(2) . . ?
C4 N1 Zn1 137.93(18) . . ?
N2 N1 Zn1 116.66(15) . . ?
C2 N2 N1 111.2(2) . . ?
C2 N2 C6 128.9(2) . . ?
N1 N2 C6 119.85(17) . . ?
C11 N3 C7 118.8(2) . . ?
C11 N3 Zn1 121.90(17) . . ?
C7 N3 Zn1 119.00(17) . . ?

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
N2 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C4 -178.7(2) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C2 C3 C4 C5 178.1(2) . . . . ?
N2 C6 C7 N3 -64.5(2) . . . . ?
N2 C6 C7 C8 117.5(2) . . . . ?
N3 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 C9 177.9(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 N3 -0.5(4) . . . . ?
O1 C12 O2 Zn1 2.4(2) . . . . ?
C13 C12 O2 Zn1 -177.09(16) . . . . ?
O4 C14 O3 Zn1 -1.5(3) . . . . ?
C15 C14 O3 Zn1 176.79(15) . . . . ?
C14 O3 Zn1 O2 31.0(2) . . . . ?
C14 O3 Zn1 N1 179.09(14) . . . . ?
C14 O3 Zn1 N3 -89.26(14) . . . . ?
C12 O2 Zn1 O3 53.37(17) . . . . ?
C12 O2 Zn1 N1 -90.95(14) . . . . ?
C12 O2 Zn1 N3 175.55(13) . . . . ?
C3 C4 N1 N2 -0.5(3) . . . . ?
C5 C4 N1 N2 -179.1(2) . . . . ?
C3 C4 N1 Zn1 -178.76(18) . . . . ?
C5 C4 N1 Zn1 2.7(4) . . . . ?
O3 Zn1 N1 C4 -115.1(3) . . . . ?
O2 Zn1 N1 C4 43.3(3) . . . . ?
N3 Zn1 N1 C4 141.3(3) . . . . ?
O3 Zn1 N1 N2 66.79(16) . . . . ?
O2 Zn1 N1 N2 -134.84(15) . . . . ?
N3 Zn1 N1 N2 -36.83(15) . . . . ?
C3 C2 N2 N1 -1.4(3) . . . . ?
C1 C2 N2 N1 178.4(2) . . . . ?
C3 C2 N2 C6 -178.0(2) . . . . ?
C1 C2 N2 C6 1.8(4) . . . . ?
C4 N1 N2 C2 1.2(3) . . . . ?
Zn1 N1 N2 C2 179.86(15) . . . . ?
C4 N1 N2 C6 178.13(19) . . . . ?
Zn1 N1 N2 C6 -3.2(3) . . . . ?
C7 C6 N2 C2 -121.1(3) . . . . ?
C7 C6 N2 N1 62.5(2) . . . . ?
C10 C11 N3 C7 0.9(3) . . . . ?
C10 C11 N3 Zn1 174.44(18) . . . . ?
C8 C7 N3 C11 -0.6(3) . . . . ?
C6 C7 N3 C11 -178.6(2) . . . . ?
C8 C7 N3 Zn1 -174.35(19) . . . . ?
C6 C7 N3 Zn1 7.6(3) . . . . ?
O3 Zn1 N3 C11 124.13(18) . . . . ?
O2 Zn1 N3 C11 -22.76(19) . . . . ?
N1 Zn1 N3 C11 -138.8(2) . . . . ?
O3 Zn1 N3 C7 -62.30(17) . . . . ?
O2 Zn1 N3 C7 150.80(16) . . . . ?
N1 Zn1 N3 C7 34.78(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.054


_database_code_depnum_ccdc_archive 'CCDC 828074'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_12bo_boo_so1_0m
#TrackingRef 'Cu complex 4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H46 Cu2 N6 O8'
_chemical_formula_sum            'C50 H46 Cu2 N6 O8'
_chemical_formula_weight         986.01

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.6202(3)
_cell_length_b                   10.6016(3)
_cell_length_c                   11.7735(3)
_cell_angle_alpha                72.8800(10)
_cell_angle_beta                 75.3930(10)
_cell_angle_gamma                78.1930(10)
_cell_volume                     1099.39(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27490
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      28.52

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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 ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27490
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.52
_reflns_number_total             5516
_reflns_number_gt                5258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (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^)+(0.0352P)^2^+0.6520P] 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         5516
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C -0.05858(14) 0.63221(12) 0.10558(11) 0.0164(2) Uani 1 1 d . . .
C2 C 0.01546(14) 0.72444(12) 0.01309(11) 0.0183(2) Uani 1 1 d . . .
H2 H -0.0254 0.8040 -0.0371 0.022 Uiso 1 1 calc R . .
C3 C 0.16347(13) 0.67616(12) 0.00879(11) 0.0162(2) Uani 1 1 d . . .
C4 C 0.28955(13) 0.73894(12) -0.07007(11) 0.0164(2) Uani 1 1 d . . .
C5 C 0.42987(15) 0.68415(14) -0.05292(12) 0.0223(3) Uani 1 1 d . . .
H5 H 0.4443 0.6053 0.0097 0.027 Uiso 1 1 calc R . .
C6 C 0.54876(15) 0.74387(15) -0.12650(13) 0.0253(3) Uani 1 1 d . . .
H6 H 0.6437 0.7056 -0.1139 0.030 Uiso 1 1 calc R . .
C7 C 0.52958(15) 0.85898(14) -0.21822(13) 0.0243(3) Uani 1 1 d . . .
H7 H 0.6109 0.8995 -0.2687 0.029 Uiso 1 1 calc R . .
C8 C 0.39037(15) 0.91455(14) -0.23569(12) 0.0244(3) Uani 1 1 d . . .
H8 H 0.3766 0.9938 -0.2980 0.029 Uiso 1 1 calc R . .
C9 C 0.27067(14) 0.85509(13) -0.16262(12) 0.0208(2) Uani 1 1 d . . .
H9 H 0.1759 0.8936 -0.1757 0.025 Uiso 1 1 calc R . .
C10 C -0.21650(13) 0.63988(12) 0.15127(11) 0.0170(2) Uani 1 1 d . . .
C11 C -0.29557(15) 0.76551(13) 0.15612(12) 0.0218(3) Uani 1 1 d . . .
H11 H -0.2461 0.8409 0.1334 0.026 Uiso 1 1 calc R . .
C12 C -0.44515(15) 0.78090(14) 0.19376(14) 0.0265(3) Uani 1 1 d . . .
H12 H -0.4980 0.8667 0.1954 0.032 Uiso 1 1 calc R . .
C13 C -0.51793(15) 0.67048(15) 0.22912(13) 0.0262(3) Uani 1 1 d . . .
H13 H -0.6204 0.6807 0.2559 0.031 Uiso 1 1 calc R . .
C14 C -0.44103(15) 0.54545(14) 0.22533(12) 0.0227(3) Uani 1 1 d . . .
H14 H -0.4910 0.4701 0.2501 0.027 Uiso 1 1 calc R . .
C15 C -0.29145(14) 0.52993(13) 0.18557(11) 0.0190(2) Uani 1 1 d . . .
H15 H -0.2396 0.4443 0.1816 0.023 Uiso 1 1 calc R . .
C16 C 0.03067(14) 0.41768(12) 0.25271(11) 0.0175(2) Uani 1 1 d . . .
H16A H 0.0718 0.3363 0.2240 0.021 Uiso 1 1 calc R . .
H16B H -0.0736 0.4133 0.2885 0.021 Uiso 1 1 calc R . .
C17 C 0.10675(13) 0.42066(12) 0.34955(11) 0.0148(2) Uani 1 1 d . . .
C18 C 0.13189(14) 0.53963(12) 0.36352(11) 0.0179(2) Uani 1 1 d . . .
H18 H 0.1010 0.6226 0.3118 0.021 Uiso 1 1 calc R . .
C19 C 0.20262(14) 0.53504(13) 0.45397(12) 0.0199(2) Uani 1 1 d . . .
H19 H 0.2193 0.6150 0.4660 0.024 Uiso 1 1 calc R . .
C20 C 0.24884(14) 0.41194(13) 0.52680(12) 0.0195(2) Uani 1 1 d . . .
H20 H 0.3023 0.4056 0.5865 0.023 Uiso 1 1 calc R . .
C21 C 0.21471(13) 0.29877(12) 0.50994(11) 0.0174(2) Uani 1 1 d . . .
H21 H 0.2427 0.2148 0.5618 0.021 Uiso 1 1 calc R . .
C22 C 0.24772(13) -0.12468(12) 0.53100(11) 0.0161(2) Uani 1 1 d . . .
C23 C 0.39895(14) -0.19943(14) 0.52924(13) 0.0235(3) Uani 1 1 d . . .
H23A H 0.4304 -0.2365 0.4583 0.035 Uiso 1 1 calc R . .
H23B H 0.3996 -0.2720 0.6035 0.035 Uiso 1 1 calc R . .
H23C H 0.4653 -0.1384 0.5248 0.035 Uiso 1 1 calc R . .
C24 C -0.08496(13) 0.03004(12) 0.71446(11) 0.0159(2) Uani 1 1 d . . .
C25 C -0.14525(15) 0.05810(13) 0.83764(12) 0.0219(3) Uani 1 1 d . . .
H25A H -0.0650 0.0553 0.8761 0.033 Uiso 1 1 calc R . .
H25B H -0.2064 -0.0094 0.8888 0.033 Uiso 1 1 calc R . .
H25C H -0.2034 0.1466 0.8279 0.033 Uiso 1 1 calc R . .
N1 N 0.04543(12) 0.53440(10) 0.14961(9) 0.0171(2) Uani 1 1 d . . .
N2 N 0.18174(12) 0.55973(11) 0.09171(10) 0.0184(2) Uani 1 1 d . . .
N3 N 0.14396(11) 0.30190(10) 0.42380(9) 0.01476(19) Uani 1 1 d . . .
O1 O 0.23394(10) 0.00070(9) 0.49609(9) 0.02043(18) Uani 1 1 d . . .
O2 O -0.01943(11) 0.11807(10) 0.63350(8) 0.0225(2) Uani 1 1 d . . .
O3 O 0.10498(10) 0.07837(9) 0.29905(8) 0.01924(18) Uani 1 1 d . . .
O4 O -0.14488(10) 0.19381(9) 0.43606(9) 0.01987(18) Uani 1 1 d . . .
Cu1 Cu 0.052437(15) 0.115128(13) 0.460404(12) 0.01354(5) 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 0.0192(6) 0.0132(5) 0.0153(5) -0.0016(4) -0.0028(4) -0.0032(4)
C2 0.0198(6) 0.0148(6) 0.0168(5) 0.0004(4) -0.0025(4) -0.0032(4)
C3 0.0198(6) 0.0137(5) 0.0137(5) -0.0020(4) -0.0019(4) -0.0033(4)
C4 0.0187(6) 0.0151(5) 0.0143(5) -0.0031(4) -0.0006(4) -0.0039(4)
C5 0.0218(6) 0.0198(6) 0.0222(6) -0.0005(5) -0.0045(5) -0.0035(5)
C6 0.0177(6) 0.0273(7) 0.0298(7) -0.0059(6) -0.0035(5) -0.0042(5)
C7 0.0221(6) 0.0256(7) 0.0242(6) -0.0062(5) 0.0021(5) -0.0101(5)
C8 0.0265(7) 0.0204(6) 0.0209(6) 0.0023(5) -0.0005(5) -0.0078(5)
C9 0.0192(6) 0.0190(6) 0.0197(6) 0.0005(5) -0.0021(5) -0.0034(5)
C10 0.0186(6) 0.0171(6) 0.0141(5) -0.0012(4) -0.0030(4) -0.0046(4)
C11 0.0207(6) 0.0165(6) 0.0244(6) -0.0007(5) -0.0013(5) -0.0049(5)
C12 0.0201(6) 0.0205(6) 0.0322(7) -0.0017(5) -0.0005(5) -0.0013(5)
C13 0.0180(6) 0.0275(7) 0.0281(7) 0.0004(5) -0.0023(5) -0.0060(5)
C14 0.0236(6) 0.0234(7) 0.0209(6) 0.0009(5) -0.0060(5) -0.0106(5)
C15 0.0230(6) 0.0177(6) 0.0173(5) -0.0024(4) -0.0061(5) -0.0057(5)
C16 0.0215(6) 0.0125(5) 0.0162(5) 0.0017(4) -0.0038(4) -0.0054(4)
C17 0.0141(5) 0.0128(5) 0.0150(5) -0.0016(4) 0.0010(4) -0.0039(4)
C18 0.0193(6) 0.0115(5) 0.0190(6) -0.0019(4) 0.0026(4) -0.0047(4)
C19 0.0213(6) 0.0167(6) 0.0218(6) -0.0078(5) 0.0039(5) -0.0093(5)
C20 0.0183(6) 0.0225(6) 0.0192(6) -0.0069(5) -0.0008(4) -0.0076(5)
C21 0.0171(5) 0.0156(6) 0.0182(5) -0.0021(4) -0.0025(4) -0.0041(4)
C22 0.0172(5) 0.0155(5) 0.0148(5) -0.0038(4) -0.0028(4) -0.0015(4)
C23 0.0171(6) 0.0202(6) 0.0308(7) -0.0055(5) -0.0043(5) 0.0006(5)
C24 0.0152(5) 0.0151(5) 0.0157(5) -0.0025(4) -0.0037(4) 0.0002(4)
C25 0.0276(7) 0.0190(6) 0.0161(6) -0.0044(5) -0.0024(5) 0.0004(5)
N1 0.0178(5) 0.0140(5) 0.0157(5) 0.0007(4) -0.0011(4) -0.0036(4)
N2 0.0180(5) 0.0159(5) 0.0172(5) -0.0003(4) -0.0004(4) -0.0033(4)
N3 0.0144(4) 0.0117(4) 0.0169(5) -0.0028(4) -0.0012(4) -0.0030(4)
O1 0.0185(4) 0.0136(4) 0.0274(5) -0.0004(3) -0.0065(4) -0.0030(3)
O2 0.0324(5) 0.0185(4) 0.0167(4) -0.0048(3) 0.0008(4) -0.0109(4)
O3 0.0243(5) 0.0149(4) 0.0169(4) -0.0029(3) -0.0004(3) -0.0054(3)
O4 0.0168(4) 0.0124(4) 0.0282(5) -0.0024(3) -0.0039(4) -0.0022(3)
Cu1 0.01493(8) 0.00964(8) 0.01486(8) -0.00152(5) -0.00167(5) -0.00322(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 N1 1.3659(16) . ?
C1 C2 1.3842(16) . ?
C1 C10 1.4720(17) . ?
C2 C3 1.4046(17) . ?
C2 H2 0.9500 . ?
C3 N2 1.3401(16) . ?
C3 C4 1.4746(16) . ?
C4 C5 1.3957(18) . ?
C4 C9 1.3982(17) . ?
C5 C6 1.3904(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3935(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.4006(17) . ?
C10 C11 1.4014(18) . ?
C11 C12 1.3852(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3877(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N1 1.4579(15) . ?
C16 C17 1.5126(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.3427(15) . ?
C17 C18 1.3941(17) . ?
C18 C19 1.3859(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3901(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3860(17) . ?
C20 H20 0.9500 . ?
C21 N3 1.3461(16) . ?
C21 H21 0.9500 . ?
C22 O1 1.2599(15) . ?
C22 O4 1.2657(15) 2_556 ?
C22 C23 1.5059(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O2 1.2613(15) . ?
C24 O3 1.2636(15) 2_556 ?
C24 C25 1.5125(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1 N2 1.3571(14) . ?
N3 Cu1 2.2138(10) . ?
O1 Cu1 1.9748(9) . ?
O2 Cu1 1.9875(9) . ?
O3 C24 1.2636(15) 2_556 ?
O3 Cu1 1.9716(9) . ?
O4 C22 1.2657(15) 2_556 ?
O4 Cu1 1.9665(9) . ?
Cu1 Cu1 2.6532(3) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 105.86(11) . . ?
N1 C1 C10 126.69(11) . . ?
C2 C1 C10 127.41(11) . . ?
C1 C2 C3 105.78(11) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 110.99(11) . . ?
N2 C3 C4 120.77(11) . . ?
C2 C3 C4 128.22(11) . . ?
C5 C4 C9 118.78(11) . . ?
C5 C4 C3 120.57(11) . . ?
C9 C4 C3 120.65(11) . . ?
C6 C5 C4 120.65(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.39(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.39(12) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.58(13) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 120.20(12) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C15 C10 C11 118.78(12) . . ?
C15 C10 C1 123.59(12) . . ?
C11 C10 C1 117.58(11) . . ?
C12 C11 C10 120.68(12) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.89(13) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.06(13) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.25(12) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.32(12) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N1 C16 C17 112.22(10) . . ?
N1 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C18 122.14(11) . . ?
N3 C17 C16 115.75(10) . . ?
C18 C17 C16 122.07(11) . . ?
C19 C18 C17 119.04(12) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.15(11) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.13(12) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N3 C21 C20 123.29(12) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
O1 C22 O4 125.30(12) . 2_556 ?
O1 C22 C23 117.73(11) . . ?
O4 C22 C23 116.92(11) 2_556 . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 O3 125.59(11) . 2_556 ?
O2 C24 C25 116.72(11) . . ?
O3 C24 C25 117.68(11) 2_556 . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 N1 C1 112.37(10) . . ?
N2 N1 C16 117.56(10) . . ?
C1 N1 C16 129.83(11) . . ?
C3 N2 N1 104.99(10) . . ?
C17 N3 C21 118.10(10) . . ?
C17 N3 Cu1 127.56(8) . . ?
C21 N3 Cu1 111.93(8) . . ?
C22 O1 Cu1 124.04(8) . . ?
C24 O2 Cu1 124.94(8) . . ?
C24 O3 Cu1 120.97(8) 2_556 . ?
C22 O4 Cu1 121.87(8) 2_556 . ?
O4 Cu1 O3 90.93(4) . . ?
O4 Cu1 O1 168.06(4) . . ?
O3 Cu1 O1 87.94(4) . . ?
O4 Cu1 O2 87.12(4) . . ?
O3 Cu1 O2 168.15(4) . . ?
O1 Cu1 O2 91.55(4) . . ?
O4 Cu1 N3 98.52(4) . . ?
O3 Cu1 N3 102.00(4) . . ?
O1 Cu1 N3 93.34(4) . . ?
O2 Cu1 N3 89.85(4) . . ?
O4 Cu1 Cu1 85.06(3) . 2_556 ?
O3 Cu1 Cu1 86.07(3) . 2_556 ?
O1 Cu1 Cu1 83.00(3) . 2_556 ?
O2 Cu1 Cu1 82.12(3) . 2_556 ?
N3 Cu1 Cu1 171.05(3) . 2_556 ?

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
N1 C1 C2 C3 -1.11(14) . . . . ?
C10 C1 C2 C3 176.49(12) . . . . ?
C1 C2 C3 N2 1.06(14) . . . . ?
C1 C2 C3 C4 -177.27(12) . . . . ?
N2 C3 C4 C5 -5.49(18) . . . . ?
C2 C3 C4 C5 172.69(13) . . . . ?
N2 C3 C4 C9 175.12(12) . . . . ?
C2 C3 C4 C9 -6.7(2) . . . . ?
C9 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C5 C6 -179.43(12) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C8 C9 C4 0.5(2) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C3 C4 C9 C8 179.22(12) . . . . ?
N1 C1 C10 C15 -42.00(19) . . . . ?
C2 C1 C10 C15 140.88(14) . . . . ?
N1 C1 C10 C11 140.39(13) . . . . ?
C2 C1 C10 C11 -36.73(19) . . . . ?
C15 C10 C11 C12 -0.2(2) . . . . ?
C1 C10 C11 C12 177.53(13) . . . . ?
C10 C11 C12 C13 1.1(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C10 1.3(2) . . . . ?
C11 C10 C15 C14 -0.99(19) . . . . ?
C1 C10 C15 C14 -178.57(12) . . . . ?
N1 C16 C17 N3 -157.01(10) . . . . ?
N1 C16 C17 C18 25.22(16) . . . . ?
N3 C17 C18 C19 2.56(18) . . . . ?
C16 C17 C18 C19 -179.82(11) . . . . ?
C17 C18 C19 C20 1.15(18) . . . . ?
C18 C19 C20 C21 -3.54(18) . . . . ?
C19 C20 C21 N3 2.54(19) . . . . ?
C2 C1 N1 N2 0.86(14) . . . . ?
C10 C1 N1 N2 -176.77(11) . . . . ?
C2 C1 N1 C16 175.08(12) . . . . ?
C10 C1 N1 C16 -2.5(2) . . . . ?
C17 C16 N1 N2 56.33(14) . . . . ?
C17 C16 N1 C1 -117.64(14) . . . . ?
C2 C3 N2 N1 -0.54(14) . . . . ?
C4 C3 N2 N1 177.93(10) . . . . ?
C1 N1 N2 C3 -0.21(14) . . . . ?
C16 N1 N2 C3 -175.20(10) . . . . ?
C18 C17 N3 C21 -3.63(17) . . . . ?
C16 C17 N3 C21 178.61(10) . . . . ?
C18 C17 N3 Cu1 157.21(9) . . . . ?
C16 C17 N3 Cu1 -20.56(15) . . . . ?
C20 C21 N3 C17 1.04(18) . . . . ?
C20 C21 N3 Cu1 -162.67(10) . . . . ?
O4 C22 O1 Cu1 -10.20(18) 2_556 . . . ?
C23 C22 O1 Cu1 167.37(9) . . . . ?
O3 C24 O2 Cu1 6.01(19) 2_556 . . . ?
C25 C24 O2 Cu1 -173.52(9) . . . . ?
C22 O4 Cu1 O3 91.03(10) 2_556 . . . ?
C22 O4 Cu1 O1 6.6(2) 2_556 . . . ?
C22 O4 Cu1 O2 -77.27(10) 2_556 . . . ?
C22 O4 Cu1 N3 -166.69(10) 2_556 . . . ?
C22 O4 Cu1 Cu1 5.05(9) 2_556 . . 2_556 ?
C24 O3 Cu1 O4 -89.06(10) 2_556 . . . ?
C24 O3 Cu1 O1 79.04(10) 2_556 . . . ?
C24 O3 Cu1 O2 -8.7(3) 2_556 . . . ?
C24 O3 Cu1 N3 172.02(9) 2_556 . . . ?
C24 O3 Cu1 Cu1 -4.08(9) 2_556 . . 2_556 ?
C22 O1 Cu1 O4 2.9(3) . . . . ?
C22 O1 Cu1 O3 -81.86(10) . . . . ?
C22 O1 Cu1 O2 86.29(10) . . . . ?
C22 O1 Cu1 N3 176.23(10) . . . . ?
C22 O1 Cu1 Cu1 4.43(10) . . . 2_556 ?
C24 O2 Cu1 O4 83.48(11) . . . . ?
C24 O2 Cu1 O3 2.7(3) . . . . ?
C24 O2 Cu1 O1 -84.65(11) . . . . ?
C24 O2 Cu1 N3 -177.98(11) . . . . ?
C24 O2 Cu1 Cu1 -1.93(10) . . . 2_556 ?
C17 N3 Cu1 O4 -30.04(10) . . . . ?
C21 N3 Cu1 O4 131.77(8) . . . . ?
C17 N3 Cu1 O3 62.75(10) . . . . ?
C21 N3 Cu1 O3 -135.44(8) . . . . ?
C17 N3 Cu1 O1 151.36(10) . . . . ?
C21 N3 Cu1 O1 -46.83(9) . . . . ?
C17 N3 Cu1 O2 -117.10(10) . . . . ?
C21 N3 Cu1 O2 44.71(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.52
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 927444'