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


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
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data_sad2_Fab14
_database_code_depnum_ccdc_archive 'CCDC 795941'
#TrackingRef 'Fab14.cif'
_audit_creation_date             2013-01-09
_audit_creation_method           
;
Olex2 1.1
(compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C40 H40 Cu2 N6 O4, 2(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C48 H52 Cl2 Cu2 N10 O12'
_chemical_formula_weight         1158.98
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
_cell_length_a                   11.731(2)
_cell_length_b                   19.464(4)
_cell_length_c                   10.997(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.31(3)
_cell_angle_gamma                90.00
_cell_volume                     2506.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.850967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0501 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.8510.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30584
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7267
_reflns_number_total             10407
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+1.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1283
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.628929(18) -0.011781(11) 0.49960(2) 0.01242(6) Uani 1 1 d . . .
Cl1 Cl 0.04194(5) 0.18292(3) 0.07963(5) 0.02488(10) Uani 1 1 d . . .
O1 O 0.47905(11) -0.05855(7) 0.55744(13) 0.0151(2) Uani 1 1 d . . .
O2 O 0.48642(14) -0.22848(9) 0.96223(14) 0.0231(3) Uani 1 1 d . . .
O3 O -0.08063(17) 0.19095(12) 0.0761(2) 0.0397(4) Uani 1 1 d . . .
O4 O 0.0688(2) 0.11229(11) 0.0601(2) 0.0461(5) Uani 1 1 d . . .
O5 O 0.0884(2) 0.22478(15) -0.0127(3) 0.0564(7) Uani 1 1 d . . .
O6 O 0.0906(2) 0.20267(12) 0.1980(2) 0.0451(5) Uani 1 1 d . . .
N1 N 0.73175(13) -0.08659(8) 0.57239(14) 0.0142(3) Uani 1 1 d . . .
N2 N 0.65081(13) -0.06415(8) 0.34385(15) 0.0160(3) Uani 1 1 d . . .
N3 N 0.71619(14) 0.04885(9) 0.61863(15) 0.0177(3) Uani 1 1 d . . .
N4 N 0.9096(2) 0.04983(14) 0.3815(3) 0.0414(6) Uani 1 1 d . . .
N5 N 0.6482(2) 0.02108(18) -0.0838(2) 0.0453(6) Uani 1 1 d . . .
C1 C 0.47835(14) -0.09962(9) 0.65548(16) 0.0135(3) Uani 1 1 d . . .
C2 C 0.38440(15) -0.10261(10) 0.72795(17) 0.0159(3) Uani 1 1 d . . .
H2 H 0.3196 -0.0748 0.7073 0.019 Uiso 1 1 calc R . .
C3 C 0.38304(16) -0.14537(10) 0.82991(18) 0.0174(3) Uani 1 1 d . . .
H3 H 0.3176 -0.1470 0.8768 0.021 Uiso 1 1 calc R . .
C4 C 0.47829(17) -0.18555(10) 0.86234(17) 0.0172(3) Uani 1 1 d . . .
C5 C 0.57242(16) -0.18403(10) 0.78970(17) 0.0165(3) Uani 1 1 d . . .
H5 H 0.6372 -0.2116 0.8114 0.020 Uiso 1 1 calc R . .
C6 C 0.57285(15) -0.14275(9) 0.68592(16) 0.0142(3) Uani 1 1 d . . .
C7 C 0.66785(15) -0.15089(10) 0.59990(17) 0.0159(3) Uani 1 1 d . . .
H7A H 0.7231 -0.1850 0.6351 0.019 Uiso 1 1 calc R . .
H7B H 0.6349 -0.1700 0.5222 0.019 Uiso 1 1 calc R . .
C8 C 0.3959(2) -0.22396(12) 1.0436(2) 0.0248(4) Uani 1 1 d . . .
H8A H 0.3239 -0.2376 1.0008 0.037 Uiso 1 1 calc R . .
H8B H 0.3897 -0.1766 1.0727 0.037 Uiso 1 1 calc R . .
H8C H 0.4121 -0.2546 1.1132 0.037 Uiso 1 1 calc R . .
C9 C 0.58356(17) -0.06353(10) 0.24005(18) 0.0191(3) Uani 1 1 d . . .
H9 H 0.5183 -0.0345 0.2347 0.023 Uiso 1 1 calc R . .
C10 C 0.6073(2) -0.10421(12) 0.1409(2) 0.0239(4) Uani 1 1 d . . .
H10 H 0.5597 -0.1027 0.0681 0.029 Uiso 1 1 calc R . .
C11 C 0.7017(2) -0.14711(12) 0.1502(2) 0.0270(4) Uani 1 1 d . . .
H11 H 0.7197 -0.1752 0.0833 0.032 Uiso 1 1 calc R . .
C12 C 0.77006(19) -0.14876(11) 0.2579(2) 0.0232(4) Uani 1 1 d . . .
H12 H 0.8345 -0.1783 0.2660 0.028 Uiso 1 1 calc R . .
C13 C 0.74227(16) -0.10629(10) 0.35351(18) 0.0177(3) Uani 1 1 d . . .
C14 C 0.81057(16) -0.10200(11) 0.47405(18) 0.0185(3) Uani 1 1 d . . .
H14A H 0.8503 -0.1461 0.4913 0.022 Uiso 1 1 calc R . .
H14B H 0.8688 -0.0654 0.4707 0.022 Uiso 1 1 calc R . .
C15 C 0.7082(2) 0.11763(11) 0.6244(2) 0.0249(4) Uani 1 1 d . . .
H15 H 0.6466 0.1400 0.5808 0.030 Uiso 1 1 calc R . .
C16 C 0.7874(3) 0.15695(13) 0.6922(2) 0.0339(5) Uani 1 1 d . . .
H16 H 0.7793 0.2054 0.6966 0.041 Uiso 1 1 calc R . .
C17 C 0.8790(2) 0.12406(15) 0.7539(2) 0.0331(5) Uani 1 1 d . . .
H17 H 0.9356 0.1500 0.7989 0.040 Uiso 1 1 calc R . .
C18 C 0.88689(19) 0.05308(13) 0.7489(2) 0.0258(4) Uani 1 1 d . . .
H18 H 0.9487 0.0297 0.7903 0.031 Uiso 1 1 calc R . .
C19 C 0.80256(16) 0.01680(11) 0.68196(17) 0.0177(3) Uani 1 1 d . . .
C20 C 0.79571(16) -0.06044(11) 0.68339(18) 0.0187(3) Uani 1 1 d . . .
H20A H 0.8738 -0.0799 0.6880 0.022 Uiso 1 1 calc R . .
H20B H 0.7572 -0.0756 0.7565 0.022 Uiso 1 1 calc R . .
C21 C 0.89735(19) 0.10792(14) 0.3814(2) 0.0274(4) Uani 1 1 d . . .
C22 C 0.8796(2) 0.18170(14) 0.3783(3) 0.0360(5) Uani 1 1 d . . .
H22A H 0.9238 0.2020 0.3145 0.054 Uiso 1 1 calc R . .
H22B H 0.9046 0.2015 0.4574 0.054 Uiso 1 1 calc R . .
H22C H 0.7983 0.1915 0.3611 0.054 Uiso 1 1 calc R . .
C23 C 0.7255(2) 0.01956(13) -0.0155(2) 0.0290(4) Uani 1 1 d . . .
C24 C 0.8241(2) 0.01720(14) 0.0701(2) 0.0319(5) Uani 1 1 d . . .
H24A H 0.8717 -0.0224 0.0516 0.048 Uiso 1 1 calc R . .
H24B H 0.7987 0.0129 0.1531 0.048 Uiso 1 1 calc R . .
H24C H 0.8686 0.0595 0.0634 0.048 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 0.01115(9) 0.01234(9) 0.01346(10) 0.00144(8) -0.00193(6) 0.00217(7)
Cl1 0.0285(2) 0.0198(2) 0.0264(2) 0.00179(17) 0.00141(18) 0.00323(17)
O1 0.0127(5) 0.0149(6) 0.0177(6) 0.0057(5) 0.0000(4) 0.0030(4)
O2 0.0273(7) 0.0240(7) 0.0185(6) 0.0088(5) 0.0044(5) 0.0063(6)
O3 0.0287(9) 0.0418(11) 0.0488(11) 0.0089(9) 0.0043(8) 0.0046(8)
O4 0.0549(13) 0.0266(9) 0.0559(13) -0.0081(9) -0.0047(10) 0.0116(9)
O5 0.0467(12) 0.0605(15) 0.0644(15) 0.0353(13) 0.0252(11) 0.0155(11)
O6 0.0495(12) 0.0399(11) 0.0447(11) -0.0116(9) -0.0082(9) -0.0062(9)
N1 0.0124(6) 0.0144(6) 0.0156(6) 0.0022(5) -0.0006(5) 0.0020(5)
N2 0.0154(6) 0.0156(7) 0.0169(7) -0.0001(5) 0.0012(5) 0.0016(5)
N3 0.0185(7) 0.0174(7) 0.0167(7) 0.0007(5) -0.0039(5) 0.0003(5)
N4 0.0295(10) 0.0363(13) 0.0586(16) 0.0088(11) 0.0034(10) 0.0025(9)
N5 0.0358(12) 0.0688(19) 0.0314(11) 0.0036(12) 0.0006(9) 0.0068(12)
C1 0.0132(7) 0.0123(7) 0.0149(7) 0.0028(5) -0.0008(5) 0.0014(5)
C2 0.0134(7) 0.0155(7) 0.0188(8) 0.0035(6) 0.0004(6) 0.0025(6)
C3 0.0178(7) 0.0155(8) 0.0189(8) 0.0027(6) 0.0020(6) 0.0011(6)
C4 0.0208(8) 0.0150(8) 0.0157(7) 0.0031(6) 0.0003(6) 0.0013(6)
C5 0.0172(7) 0.0154(7) 0.0168(7) 0.0025(6) -0.0006(6) 0.0027(6)
C6 0.0130(7) 0.0127(7) 0.0167(7) 0.0018(6) -0.0005(6) 0.0021(5)
C7 0.0149(7) 0.0141(7) 0.0189(8) 0.0028(6) 0.0030(6) 0.0033(6)
C8 0.0273(9) 0.0263(10) 0.0215(9) 0.0079(8) 0.0057(7) -0.0008(8)
C9 0.0212(8) 0.0178(8) 0.0182(8) -0.0008(6) -0.0004(6) -0.0016(6)
C10 0.0289(10) 0.0223(9) 0.0203(9) -0.0044(7) 0.0007(7) -0.0059(8)
C11 0.0357(11) 0.0220(9) 0.0243(10) -0.0073(8) 0.0095(8) -0.0033(8)
C12 0.0257(9) 0.0176(8) 0.0274(10) -0.0024(7) 0.0090(8) 0.0036(7)
C13 0.0175(7) 0.0145(8) 0.0216(8) 0.0018(6) 0.0051(6) 0.0016(6)
C14 0.0131(7) 0.0207(9) 0.0220(8) 0.0027(7) 0.0028(6) 0.0038(6)
C15 0.0324(10) 0.0183(9) 0.0232(9) -0.0018(7) -0.0052(8) -0.0010(8)
C16 0.0473(14) 0.0219(10) 0.0314(11) -0.0049(9) -0.0066(10) -0.0074(10)
C17 0.0374(12) 0.0345(12) 0.0264(10) -0.0056(9) -0.0072(9) -0.0149(10)
C18 0.0220(9) 0.0335(11) 0.0211(9) -0.0010(8) -0.0062(7) -0.0058(8)
C19 0.0156(7) 0.0222(9) 0.0152(7) 0.0020(6) -0.0016(6) -0.0019(6)
C20 0.0169(7) 0.0200(8) 0.0187(8) 0.0033(6) -0.0044(6) 0.0009(6)
C21 0.0187(8) 0.0357(12) 0.0277(10) 0.0017(9) 0.0007(7) -0.0029(8)
C22 0.0367(13) 0.0303(12) 0.0419(14) -0.0076(10) 0.0090(11) -0.0056(10)
C23 0.0291(10) 0.0312(12) 0.0271(10) 0.0005(9) 0.0059(8) 0.0023(9)
C24 0.0291(10) 0.0336(12) 0.0327(11) -0.0071(10) -0.0008(9) 0.0012(9)
_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 Cu1 3.0600(7) 3_656 ?
Cu1 O1 2.1104(14) . ?
Cu1 O1 1.9442(13) 3_656 ?
Cu1 N1 2.0259(16) . ?
Cu1 N2 2.0222(17) . ?
Cu1 N3 1.9997(18) . ?
Cl1 O3 1.445(2) . ?
Cl1 O4 1.429(2) . ?
Cl1 O5 1.434(2) . ?
Cl1 O6 1.443(2) . ?
O1 Cu1 1.9442(13) 3_656 ?
O1 C1 1.343(2) . ?
O2 C4 1.379(2) . ?
O2 C8 1.430(3) . ?
N1 C7 1.499(2) . ?
N1 C14 1.493(2) . ?
N1 C20 1.485(3) . ?
N2 C9 1.350(3) . ?
N2 C13 1.350(2) . ?
N3 C15 1.344(3) . ?
N3 C19 1.349(3) . ?
N4 C21 1.140(4) . ?
N5 C23 1.144(4) . ?
C1 C2 1.398(2) . ?
C1 C6 1.415(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.511(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 C14 1.511(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 C20 1.506(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.451(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.449(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 Cu1 43.09(4) 3_656 3_656 ?
O1 Cu1 Cu1 39.00(4) . 3_656 ?
O1 Cu1 O1 82.09(6) 3_656 . ?
O1 Cu1 N1 174.54(6) 3_656 . ?
O1 Cu1 N2 101.17(7) 3_656 . ?
O1 Cu1 N3 95.45(7) 3_656 . ?
N1 Cu1 Cu1 132.27(5) . 3_656 ?
N1 Cu1 O1 93.34(6) . . ?
N2 Cu1 Cu1 104.59(5) . 3_656 ?
N2 Cu1 O1 100.76(7) . . ?
N2 Cu1 N1 82.56(7) . . ?
N3 Cu1 Cu1 112.24(5) . 3_656 ?
N3 Cu1 O1 117.46(7) . . ?
N3 Cu1 N1 83.97(7) . . ?
N3 Cu1 N2 140.05(7) . . ?
O4 Cl1 O3 109.14(15) . . ?
O4 Cl1 O5 110.10(17) . . ?
O4 Cl1 O6 108.22(15) . . ?
O5 Cl1 O3 109.76(14) . . ?
O5 Cl1 O6 109.91(18) . . ?
O6 Cl1 O3 109.68(15) . . ?
Cu1 O1 Cu1 97.91(6) 3_656 . ?
C1 O1 Cu1 130.11(11) . 3_656 ?
C1 O1 Cu1 122.87(11) . . ?
C4 O2 C8 116.20(16) . . ?
C7 N1 Cu1 112.75(11) . . ?
C14 N1 Cu1 103.75(11) . . ?
C14 N1 C7 108.44(15) . . ?
C20 N1 Cu1 109.84(12) . . ?
C20 N1 C7 110.80(15) . . ?
C20 N1 C14 111.06(15) . . ?
C9 N2 Cu1 127.97(13) . . ?
C9 N2 C13 119.68(17) . . ?
C13 N2 Cu1 112.26(13) . . ?
C15 N3 Cu1 125.77(14) . . ?
C15 N3 C19 119.25(18) . . ?
C19 N3 Cu1 113.94(14) . . ?
O1 C1 C2 121.60(15) . . ?
O1 C1 C6 120.14(15) . . ?
C2 C1 C6 118.23(16) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.88(16) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.58(17) . . ?
C4 C3 H3 120.2 . . ?
O2 C4 C3 124.16(17) . . ?
O2 C4 C5 116.53(17) . . ?
C3 C4 C5 119.30(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(17) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 120.67(16) . . ?
C5 C6 C1 119.68(16) . . ?
C5 C6 C7 119.27(16) . . ?
N1 C7 C6 115.74(15) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 119.2 . . ?
N2 C9 C10 121.67(19) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 121.45(19) . . ?
N2 C13 C14 114.47(17) . . ?
C12 C13 C14 124.07(18) . . ?
N1 C14 C13 109.10(15) . . ?
N1 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(2) . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 121.9(2) . . ?
N3 C19 C20 115.36(17) . . ?
C18 C19 C20 122.55(18) . . ?
N1 C20 C19 110.99(15) . . ?
N1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 178.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 179.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?


data_sad
_database_code_depnum_ccdc_archive 'CCDC 795943'
#TrackingRef 'FML3Cu050218.cif'
_audit_creation_date             2013-01-10
_audit_creation_method           
;
Olex2 1.1
(compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C27 H34 Cu N4 O2, 2(Cl O4)'
_chemical_formula_sum            'C27 H34 Cl2 Cu N4 O10'
_chemical_formula_weight         709.02
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   8.7918(18)
_cell_length_b                   9.3634(19)
_cell_length_c                   19.591(4)
_cell_angle_alpha                83.90(3)
_cell_angle_beta                 78.29(3)
_cell_angle_gamma                83.83(3)
_cell_volume                     1564.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0881 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.7617.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47781
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7148
_reflns_number_total             9782
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.1223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1239
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.75418(3) 0.14125(3) 0.322942(14) 0.03220(8) Uani 1 1 d . . .
Cl1 Cl 0.91895(6) 0.27058(6) 0.45895(3) 0.04095(12) Uani 1 1 d U . .
Cl2 Cl 0.44252(7) -0.23692(7) 0.22808(3) 0.05057(15) Uani 1 1 d DU . .
O1 O 0.68310(18) 0.09508(19) 0.21350(8) 0.0411(3) Uani 1 1 d . . .
H1 H 0.6353 0.0251 0.2123 0.062 Uiso 1 1 calc R . .
O2 O 1.2134(2) 0.1229(3) 0.00854(10) 0.0675(6) Uani 1 1 d . . .
O3 O 0.9470(4) 0.3919(3) 0.41039(18) 0.1015(10) Uani 1 1 d U . .
O4 O 1.0626(3) 0.1843(3) 0.45677(15) 0.0808(7) Uani 1 1 d U . .
O5 O 0.8623(3) 0.3086(4) 0.52774(13) 0.0914(9) Uani 1 1 d U . .
O6 O 0.8095(2) 0.1899(3) 0.43791(11) 0.0631(5) Uani 1 1 d U . .
O7B O 0.4510(10) -0.0739(9) 0.2181(6) 0.097(3) Uani 0.324(4) 1 d PU A 2
O7A O 0.4744(6) -0.3931(4) 0.2418(3) 0.1112(18) Uani 0.676(4) 1 d PU A 1
O8A O 0.5918(5) -0.1886(5) 0.2253(3) 0.0966(12) Uani 0.676(4) 1 d PU A 1
O8B O 0.5750(9) -0.3010(11) 0.2416(6) 0.0966(12) Uani 0.324(4) 1 d PDU A 2
O9A O 0.3299(7) -0.1972(7) 0.2879(4) 0.0999(17) Uani 0.676(4) 1 d PU A 1
O9B O 0.3037(18) -0.2499(18) 0.2752(9) 0.0999(17) Uani 0.324(4) 1 d PU A 2
O10A O 0.3930(12) -0.2138(11) 0.1644(5) 0.126(3) Uani 0.676(4) 1 d PU A 1
O10B O 0.407(3) -0.271(2) 0.1694(10) 0.122(6) Uani 0.324(4) 1 d PU A 2
N1 N 0.95595(19) 0.01790(18) 0.29733(9) 0.0303(3) Uani 1 1 d . . .
N2 N 0.8813(2) 0.29898(19) 0.27007(10) 0.0353(4) Uani 1 1 d . . .
N3 N 0.6827(2) -0.0490(2) 0.37730(9) 0.0345(4) Uani 1 1 d . . .
N4 N 0.5651(2) 0.2766(2) 0.34619(12) 0.0464(5) Uani 1 1 d . . .
C1 C 0.8092(2) 0.0996(2) 0.15715(11) 0.0345(4) Uani 1 1 d . . .
C2 C 0.7979(3) 0.1803(3) 0.09403(12) 0.0405(5) Uani 1 1 d . . .
C3 C 0.9359(3) 0.1875(3) 0.04405(13) 0.0474(6) Uani 1 1 d . . .
H3 H 0.9330 0.2414 0.0016 0.057 Uiso 1 1 calc R . .
C4 C 1.0757(3) 0.1180(3) 0.05536(13) 0.0468(6) Uani 1 1 d . . .
C5 C 1.0826(3) 0.0344(3) 0.11771(12) 0.0421(5) Uani 1 1 d . . .
H5 H 1.1761 -0.0155 0.1249 0.051 Uiso 1 1 calc R . .
C6 C 0.9501(2) 0.0260(2) 0.16885(11) 0.0348(4) Uani 1 1 d . . .
C7 C 0.9571(3) -0.0654(2) 0.23604(11) 0.0362(4) Uani 1 1 d . . .
H7A H 0.8688 -0.1233 0.2469 0.043 Uiso 1 1 calc R . .
H7B H 1.0511 -0.1308 0.2292 0.043 Uiso 1 1 calc R . .
C8 C 1.2155(5) 0.2136(5) -0.05409(18) 0.0819(11) Uani 1 1 d . . .
H8A H 1.1482 0.1805 -0.0809 0.123 Uiso 1 1 calc R . .
H8B H 1.3199 0.2115 -0.0809 0.123 Uiso 1 1 calc R . .
H8C H 1.1798 0.3105 -0.0430 0.123 Uiso 1 1 calc R . .
C9 C 0.6434(3) 0.2574(3) 0.07839(15) 0.0567(7) Uani 1 1 d . . .
C10 C 0.6637(6) 0.3263(6) 0.0028(2) 0.1032(16) Uani 1 1 d . . .
H10A H 0.7370 0.3979 -0.0041 0.155 Uiso 1 1 calc R . .
H10B H 0.5650 0.3708 -0.0059 0.155 Uiso 1 1 calc R . .
H10C H 0.7016 0.2533 -0.0289 0.155 Uiso 1 1 calc R . .
C11 C 0.5874(4) 0.3770(4) 0.12736(19) 0.0688(9) Uani 1 1 d . . .
H11A H 0.5669 0.3355 0.1749 0.103 Uiso 1 1 calc R . .
H11B H 0.4936 0.4279 0.1162 0.103 Uiso 1 1 calc R . .
H11C H 0.6664 0.4428 0.1217 0.103 Uiso 1 1 calc R . .
C12 C 0.5186(4) 0.1512(5) 0.0882(3) 0.0908(13) Uani 1 1 d . . .
H12A H 0.5559 0.0736 0.0590 0.136 Uiso 1 1 calc R . .
H12B H 0.4254 0.2000 0.0754 0.136 Uiso 1 1 calc R . .
H12C H 0.4963 0.1132 0.1363 0.136 Uiso 1 1 calc R . .
C13 C 0.5385(3) -0.0941(3) 0.40171(13) 0.0424(5) Uani 1 1 d . . .
C14 C 0.5215(3) -0.2349(3) 0.43103(16) 0.0556(7) Uani 1 1 d . . .
H14 H 0.4222 -0.2642 0.4485 0.067 Uiso 1 1 calc R . .
C15 C 0.6492(4) -0.3306(3) 0.43435(18) 0.0619(8) Uani 1 1 d . . .
H15 H 0.6374 -0.4258 0.4521 0.074 Uiso 1 1 calc R . .
C16 C 0.7957(3) -0.2838(3) 0.41095(15) 0.0499(6) Uani 1 1 d . . .
H16 H 0.8846 -0.3459 0.4138 0.060 Uiso 1 1 calc R . .
C17 C 0.8074(2) -0.1437(2) 0.38346(11) 0.0354(4) Uani 1 1 d . . .
C18 C 0.3977(3) 0.0065(3) 0.3977(2) 0.0648(8) Uani 1 1 d . . .
H18A H 0.3889 0.0777 0.4304 0.097 Uiso 1 1 calc R . .
H18B H 0.3068 -0.0463 0.4087 0.097 Uiso 1 1 calc R . .
H18C H 0.4062 0.0534 0.3512 0.097 Uiso 1 1 calc R . .
C19 C 0.9630(2) -0.0859(2) 0.35952(12) 0.0356(4) Uani 1 1 d . . .
H19A H 0.9892 -0.0381 0.3966 0.043 Uiso 1 1 calc R . .
H19B H 1.0426 -0.1642 0.3476 0.043 Uiso 1 1 calc R . .
C20 C 0.8287(3) 0.4339(3) 0.24982(14) 0.0471(5) Uani 1 1 d . . .
H20 H 0.7221 0.4608 0.2603 0.057 Uiso 1 1 calc R . .
C21 C 0.9261(4) 0.5328(3) 0.21433(18) 0.0638(8) Uani 1 1 d . . .
H21 H 0.8864 0.6252 0.2008 0.077 Uiso 1 1 calc R . .
C22 C 1.0840(4) 0.4936(3) 0.19891(19) 0.0689(9) Uani 1 1 d . . .
H22 H 1.1526 0.5596 0.1754 0.083 Uiso 1 1 calc R . .
C23 C 1.1388(3) 0.3548(3) 0.21895(16) 0.0568(7) Uani 1 1 d . . .
H23 H 1.2448 0.3256 0.2083 0.068 Uiso 1 1 calc R . .
C24 C 1.0347(3) 0.2598(2) 0.25490(12) 0.0378(4) Uani 1 1 d . . .
C25 C 1.0860(2) 0.1120(2) 0.28350(12) 0.0369(4) Uani 1 1 d . . .
H25A H 1.1721 0.0703 0.2502 0.044 Uiso 1 1 calc R . .
H25B H 1.1222 0.1183 0.3266 0.044 Uiso 1 1 calc R . .
C26 C 0.4587(3) 0.3540(3) 0.36003(14) 0.0435(5) Uani 1 1 d . . .
C27 C 0.3179(4) 0.4487(4) 0.3794(2) 0.0703(9) Uani 1 1 d . . .
H27A H 0.2624 0.4633 0.3414 0.105 Uiso 1 1 calc R . .
H27B H 0.3453 0.5398 0.3893 0.105 Uiso 1 1 calc R . .
H27C H 0.2531 0.4057 0.4201 0.105 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 0.02259(12) 0.03203(13) 0.04064(14) -0.00486(9) -0.00478(9) 0.00278(9)
Cl1 0.0373(3) 0.0421(3) 0.0443(3) -0.0119(2) -0.0077(2) 0.0002(2)
Cl2 0.0401(3) 0.0545(3) 0.0531(3) -0.0021(3) -0.0026(2) -0.0011(2)
O1 0.0286(7) 0.0526(10) 0.0424(8) -0.0094(7) -0.0063(6) -0.0013(7)
O2 0.0458(10) 0.1112(19) 0.0419(10) -0.0054(11) 0.0036(8) -0.0152(11)
O3 0.132(3) 0.0639(15) 0.119(2) 0.0157(15) -0.050(2) -0.0276(16)
O4 0.0550(12) 0.0917(17) 0.0989(18) -0.0357(14) -0.0257(12) 0.0262(12)
O5 0.0533(12) 0.158(3) 0.0720(15) -0.0705(17) -0.0008(11) -0.0117(15)
O6 0.0552(11) 0.0854(15) 0.0557(11) -0.0204(10) -0.0122(9) -0.0210(11)
O7B 0.075(5) 0.055(4) 0.168(9) -0.020(5) -0.026(5) -0.017(3)
O7A 0.105(3) 0.055(2) 0.163(5) 0.003(2) -0.020(3) 0.018(2)
O8A 0.0583(18) 0.098(3) 0.135(3) 0.005(3) -0.022(2) -0.024(2)
O8B 0.0583(18) 0.098(3) 0.135(3) 0.005(3) -0.022(2) -0.024(2)
O9A 0.071(3) 0.123(5) 0.099(3) -0.050(3) 0.010(2) 0.015(3)
O9B 0.071(3) 0.123(5) 0.099(3) -0.050(3) 0.010(2) 0.015(3)
O10A 0.101(4) 0.189(9) 0.089(4) 0.038(5) -0.048(3) -0.006(5)
O10B 0.133(12) 0.150(14) 0.105(9) -0.079(11) -0.034(7) -0.028(9)
N1 0.0239(7) 0.0323(8) 0.0349(8) -0.0034(6) -0.0081(6) 0.0014(6)
N2 0.0344(9) 0.0312(8) 0.0408(9) -0.0055(7) -0.0072(7) -0.0020(7)
N3 0.0279(8) 0.0394(9) 0.0368(9) -0.0045(7) -0.0059(7) -0.0045(7)
N4 0.0335(9) 0.0459(11) 0.0564(12) -0.0071(9) -0.0045(9) 0.0057(8)
C1 0.0296(9) 0.0390(10) 0.0370(10) -0.0108(8) -0.0083(8) -0.0010(8)
C2 0.0409(11) 0.0429(12) 0.0409(11) -0.0094(9) -0.0161(9) 0.0036(9)
C3 0.0534(14) 0.0556(14) 0.0353(11) -0.0014(10) -0.0127(10) -0.0087(11)
C4 0.0403(12) 0.0647(16) 0.0371(11) -0.0119(11) -0.0040(9) -0.0128(11)
C5 0.0310(10) 0.0579(14) 0.0389(11) -0.0141(10) -0.0079(8) 0.0016(10)
C6 0.0315(10) 0.0393(11) 0.0354(10) -0.0099(8) -0.0094(8) 0.0004(8)
C7 0.0338(10) 0.0353(10) 0.0398(11) -0.0087(8) -0.0092(8) 0.0052(8)
C8 0.083(2) 0.106(3) 0.0506(17) -0.0016(18) 0.0104(16) -0.031(2)
C9 0.0548(15) 0.0647(17) 0.0535(15) -0.0098(13) -0.0258(12) 0.0163(13)
C10 0.104(3) 0.136(4) 0.061(2) 0.001(2) -0.034(2) 0.054(3)
C11 0.0653(19) 0.0621(18) 0.077(2) -0.0106(16) -0.0214(16) 0.0217(15)
C12 0.061(2) 0.098(3) 0.133(4) -0.028(3) -0.063(2) 0.0078(19)
C13 0.0303(10) 0.0486(13) 0.0480(12) -0.0056(10) -0.0044(9) -0.0072(9)
C14 0.0425(13) 0.0561(16) 0.0671(17) 0.0054(13) -0.0051(12) -0.0196(12)
C15 0.0579(17) 0.0477(15) 0.080(2) 0.0146(14) -0.0172(15) -0.0157(13)
C16 0.0449(13) 0.0409(12) 0.0649(16) 0.0073(11) -0.0190(12) -0.0036(10)
C17 0.0328(10) 0.0376(10) 0.0365(10) -0.0017(8) -0.0100(8) -0.0009(8)
C18 0.0293(12) 0.0594(17) 0.101(2) -0.0031(16) -0.0039(13) -0.0031(11)
C19 0.0287(9) 0.0375(10) 0.0403(11) 0.0015(8) -0.0111(8) 0.0020(8)
C20 0.0496(14) 0.0342(11) 0.0569(14) -0.0051(10) -0.0107(11) 0.0015(10)
C21 0.075(2) 0.0364(13) 0.078(2) 0.0025(13) -0.0112(16) -0.0073(13)
C22 0.069(2) 0.0502(16) 0.082(2) 0.0086(15) -0.0003(16) -0.0222(15)
C23 0.0430(13) 0.0544(15) 0.0683(18) -0.0008(13) 0.0019(12) -0.0130(12)
C24 0.0336(10) 0.0405(11) 0.0399(11) -0.0072(9) -0.0052(8) -0.0062(9)
C25 0.0221(9) 0.0463(12) 0.0426(11) -0.0069(9) -0.0066(8) -0.0007(8)
C26 0.0337(11) 0.0384(11) 0.0555(14) -0.0049(10) -0.0037(10) 0.0005(9)
C27 0.0432(14) 0.0605(18) 0.095(2) -0.0089(16) 0.0053(15) 0.0184(13)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0134(17) . ?
Cu1 N2 2.016(2) . ?
Cu1 N3 2.066(2) . ?
Cu1 N4 1.985(2) . ?
Cl1 O3 1.411(3) . ?
Cl1 O4 1.420(2) . ?
Cl1 O5 1.408(2) . ?
Cl1 O6 1.432(2) . ?
Cl2 O7B 1.526(8) . ?
Cl2 O7A 1.466(4) . ?
Cl2 O8A 1.422(4) . ?
Cl2 O8B 1.315(8) . ?
Cl2 O9A 1.426(6) . ?
Cl2 O9B 1.381(15) . ?
Cl2 O10A 1.391(7) . ?
Cl2 O10B 1.330(13) . ?
O1 H1 0.8200 . ?
O1 C1 1.397(3) . ?
O2 C4 1.364(3) . ?
O2 C8 1.414(4) . ?
N1 C7 1.497(3) . ?
N1 C19 1.483(3) . ?
N1 C25 1.482(3) . ?
N2 C20 1.345(3) . ?
N2 C24 1.340(3) . ?
N3 C13 1.357(3) . ?
N3 C17 1.351(3) . ?
N4 C26 1.126(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.399(4) . ?
C2 C9 1.540(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 C7 1.500(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.535(5) . ?
C9 C11 1.528(4) . ?
C9 C12 1.529(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.392(4) . ?
C13 C18 1.484(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(3) . ?
C17 C19 1.493(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C24 C25 1.495(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.451(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.91(7) . . ?
N1 Cu1 N3 82.28(7) . . ?
N2 Cu1 N3 164.51(7) . . ?
N4 Cu1 N1 175.39(8) . . ?
N4 Cu1 N2 92.65(9) . . ?
N4 Cu1 N3 102.04(9) . . ?
O3 Cl1 O4 107.5(2) . . ?
O3 Cl1 O6 108.73(16) . . ?
O4 Cl1 O6 109.08(15) . . ?
O5 Cl1 O3 112.5(2) . . ?
O5 Cl1 O4 108.98(17) . . ?
O5 Cl1 O6 109.93(14) . . ?
O8A Cl2 O7A 101.4(3) . . ?
O8A Cl2 O9A 113.6(3) . . ?
O8B Cl2 O7B 109.9(6) . . ?
O8B Cl2 O9B 121.6(9) . . ?
O8B Cl2 O10B 114.4(11) . . ?
O9A Cl2 O7A 103.8(4) . . ?
O9B Cl2 O7B 102.2(8) . . ?
O10A Cl2 O7A 106.9(5) . . ?
O10A Cl2 O8A 113.4(5) . . ?
O10A Cl2 O9A 115.9(6) . . ?
O10B Cl2 O7B 105.0(10) . . ?
O10B Cl2 O9B 102.1(13) . . ?
C1 O1 H1 109.5 . . ?
C4 O2 C8 117.9(3) . . ?
C7 N1 Cu1 111.93(12) . . ?
C19 N1 Cu1 104.81(13) . . ?
C19 N1 C7 108.38(16) . . ?
C25 N1 Cu1 108.45(13) . . ?
C25 N1 C7 111.53(17) . . ?
C25 N1 C19 111.56(16) . . ?
C20 N2 Cu1 127.31(17) . . ?
C24 N2 Cu1 113.71(15) . . ?
C24 N2 C20 119.0(2) . . ?
C13 N3 Cu1 131.48(16) . . ?
C17 N3 Cu1 110.30(14) . . ?
C17 N3 C13 118.0(2) . . ?
C26 N4 Cu1 179.1(2) . . ?
O1 C1 C6 116.40(19) . . ?
C2 C1 O1 121.80(19) . . ?
C2 C1 C6 121.7(2) . . ?
C1 C2 C3 116.4(2) . . ?
C1 C2 C9 123.0(2) . . ?
C3 C2 C9 120.6(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.7 . . ?
O2 C4 C3 124.6(2) . . ?
O2 C4 C5 115.5(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 120.50(19) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 119.6(2) . . ?
N1 C7 C6 114.49(17) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 111.3(3) . . ?
C11 C9 C2 109.5(2) . . ?
C11 C9 C10 108.1(3) . . ?
C11 C9 C12 109.5(3) . . ?
C12 C9 C2 110.8(3) . . ?
C12 C9 C10 107.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 120.3(2) . . ?
N3 C13 C18 120.2(2) . . ?
C14 C13 C18 119.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 123.5(2) . . ?
N3 C17 C19 115.77(19) . . ?
C16 C17 C19 120.7(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C17 108.45(16) . . ?
N1 C19 H19A 110.0 . . ?
N1 C19 H19B 110.0 . . ?
C17 C19 H19A 110.0 . . ?
C17 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
N2 C20 H20 118.8 . . ?
N2 C20 C21 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
N2 C24 C23 121.3(2) . . ?
N2 C24 C25 116.02(19) . . ?
C23 C24 C25 122.5(2) . . ?
N1 C25 C24 110.76(16) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N4 C26 C27 177.6(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O7B 0.82 1.93 2.696(8) 155.0 .
O1 H1 O8A 0.82 2.06 2.830(5) 156.8 .


data_sad2
_database_code_depnum_ccdc_archive 'CCDC 795944'
#TrackingRef 'FML5041001.cif'
_audit_creation_date             2013-01-10
_audit_creation_method           
;
Olex2 1.1
(compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C27 H34 Cu N4 O2, 2(Cl O4)'
_chemical_formula_sum            'C27 H34 Cl2 Cu N4 O10'
_chemical_formula_weight         709.02
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   15.395(3)
_cell_length_b                   10.905(2)
_cell_length_c                   18.813(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.54(3)
_cell_angle_gamma                90.00
_cell_volume                     3158.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.447831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1339 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.4478.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34696
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4950
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+3.8614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1718
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.00264(3) 0.26818(4) 0.68834(2) 0.04654(16) Uani 1 1 d . C .
Cl1 Cl 0.23739(6) 0.48553(11) 0.57126(5) 0.0643(3) Uani 1 1 d DU . .
Cl2 Cl -0.16198(6) 0.01991(11) 0.69283(6) 0.0635(3) Uani 1 1 d DU . .
O1 O 0.06937(15) 0.4658(2) 0.71146(13) 0.0510(6) Uani 1 1 d . . .
H1 H 0.1088 0.4835 0.6843 0.076 Uiso 1 1 calc R . .
O2 O 0.1807(4) 0.4532(4) 0.9907(2) 0.1197(17) Uani 1 1 d . . .
O3 O 0.2209(3) 0.5251(5) 0.6422(2) 0.1221(17) Uani 1 1 d U A .
O4A O 0.3209(13) 0.523(3) 0.5476(16) 0.087(5) Uani 0.47(5) 1 d PU A 1
O5A O 0.1734(16) 0.547(3) 0.5290(16) 0.124(7) Uani 0.47(5) 1 d PU A 1
O6A O 0.2306(19) 0.3610(18) 0.5608(16) 0.138(7) Uani 0.47(5) 1 d PU A 1
O4B O 0.3107(15) 0.549(3) 0.5493(12) 0.101(6) Uani 0.53(5) 1 d PDU A 2
O5B O 0.1666(15) 0.500(4) 0.5260(16) 0.146(8) Uani 0.53(5) 1 d PDU A 2
O6B O 0.250(2) 0.3570(14) 0.5771(16) 0.141(6) Uani 0.53(5) 1 d PDU A 2
O7 O -0.2208(3) 0.1032(5) 0.7224(3) 0.1218(16) Uani 1 1 d . B .
O9 O -0.1089(3) -0.0312(5) 0.7464(3) 0.1388(19) Uani 1 1 d . B .
O8A O -0.2117(13) -0.058(3) 0.6507(10) 0.107(6) Uani 0.61(6) 1 d PDU B 1
O10A O -0.0984(14) 0.0797(17) 0.6536(12) 0.102(5) Uani 0.61(6) 1 d PU B 1
O8B O -0.186(3) -0.102(3) 0.670(3) 0.127(9) Uani 0.39(6) 1 d PDU B 2
O10B O -0.117(3) 0.085(3) 0.6371(19) 0.117(8) Uani 0.39(6) 1 d PU B 2
N1 N 0.10820(18) 0.1832(3) 0.72600(15) 0.0461(6) Uani 1 1 d . . .
N2 N -0.04038(18) 0.2517(3) 0.78936(16) 0.0451(6) Uani 1 1 d . . .
N3 N 0.02894(19) 0.2449(3) 0.58591(17) 0.0501(7) Uani 1 1 d . . .
N4 N -0.1098(2) 0.3643(4) 0.66152(18) 0.0653(9) Uani 1 1 d . . .
C1 C 0.1005(2) 0.4678(3) 0.78141(19) 0.0464(8) Uani 1 1 d . . .
C2 C 0.0787(2) 0.5637(4) 0.8274(2) 0.0550(9) Uani 1 1 d . . .
C3 C 0.1084(3) 0.5509(4) 0.8975(2) 0.0719(12) Uani 1 1 d . . .
H3 H 0.0954 0.6122 0.9301 0.086 Uiso 1 1 calc R . .
C4 C 0.1562(4) 0.4515(4) 0.9203(2) 0.0754(13) Uani 1 1 d . . .
C5 C 0.1775(3) 0.3588(4) 0.8743(2) 0.0612(10) Uani 1 1 d . . .
H5 H 0.2102 0.2920 0.8898 0.073 Uiso 1 1 calc R . .
C6 C 0.1489(2) 0.3671(3) 0.80330(19) 0.0487(8) Uani 1 1 d . . .
C7 C 0.1767(2) 0.2713(4) 0.7511(2) 0.0526(9) Uani 1 1 d . . .
H7A H 0.2235 0.2243 0.7726 0.063 Uiso 1 1 calc R . .
H7B H 0.2001 0.3126 0.7099 0.063 Uiso 1 1 calc R . .
C8 C 0.2180(6) 0.3467(6) 1.0199(3) 0.124(3) Uani 1 1 d . . .
H8A H 0.2706 0.3276 0.9953 0.186 Uiso 1 1 calc R . .
H8B H 0.1779 0.2796 1.0152 0.186 Uiso 1 1 calc R . .
H8C H 0.2309 0.3601 1.0694 0.186 Uiso 1 1 calc R . .
C9 C 0.0260(3) 0.6766(4) 0.8038(2) 0.0578(9) Uani 1 1 d . . .
C10 C 0.0125(4) 0.7692(5) 0.8651(3) 0.0852(15) Uani 1 1 d . . .
H10A H -0.0185 0.7301 0.9028 0.128 Uiso 1 1 calc R . .
H10B H -0.0202 0.8381 0.8479 0.128 Uiso 1 1 calc R . .
H10C H 0.0680 0.7967 0.8825 0.128 Uiso 1 1 calc R . .
C11 C 0.0726(3) 0.7452(4) 0.7444(3) 0.0729(12) Uani 1 1 d . . .
H11A H 0.1255 0.7799 0.7627 0.109 Uiso 1 1 calc R . .
H11B H 0.0358 0.8096 0.7266 0.109 Uiso 1 1 calc R . .
H11C H 0.0856 0.6892 0.7066 0.109 Uiso 1 1 calc R . .
C12 C -0.0647(3) 0.6360(5) 0.7779(3) 0.0815(15) Uani 1 1 d . . .
H12A H -0.0589 0.5813 0.7383 0.122 Uiso 1 1 calc R . .
H12B H -0.0977 0.7067 0.7636 0.122 Uiso 1 1 calc R . .
H12C H -0.0941 0.5947 0.8158 0.122 Uiso 1 1 calc R . .
C13 C 0.0035(3) 0.3254(5) 0.5365(2) 0.0695(11) Uani 1 1 d . . .
H13 H -0.0239 0.3967 0.5516 0.083 Uiso 1 1 calc R . .
C14 C 0.0153(4) 0.3094(6) 0.4649(3) 0.0885(16) Uani 1 1 d . . .
H14 H -0.0056 0.3670 0.4325 0.106 Uiso 1 1 calc R . .
C15 C 0.0580(4) 0.2082(5) 0.4423(3) 0.0895(16) Uani 1 1 d . . .
H15 H 0.0691 0.1962 0.3943 0.107 Uiso 1 1 calc R . .
C16 C 0.0843(4) 0.1241(5) 0.4918(3) 0.0895(16) Uani 1 1 d . . .
H16 H 0.1129 0.0533 0.4774 0.107 Uiso 1 1 calc R . .
C17 C 0.0688(3) 0.1433(4) 0.5632(2) 0.0651(10) Uani 1 1 d . . .
C18 C 0.0941(3) 0.0493(4) 0.6186(3) 0.0733(12) Uani 1 1 d . . .
H18A H 0.0421 0.0187 0.6414 0.088 Uiso 1 1 calc R . .
H18B H 0.1225 -0.0193 0.5957 0.088 Uiso 1 1 calc R . .
C19 C 0.1531(3) 0.1021(4) 0.6731(2) 0.0632(10) Uani 1 1 d . . .
H19A H 0.1977 0.1494 0.6495 0.076 Uiso 1 1 calc R . .
H19B H 0.1816 0.0357 0.6985 0.076 Uiso 1 1 calc R . .
C20 C -0.1066(2) 0.3080(4) 0.8217(2) 0.0558(9) Uani 1 1 d . . .
H20 H -0.1393 0.3651 0.7963 0.067 Uiso 1 1 calc R . .
C21 C -0.1277(3) 0.2842(4) 0.8912(2) 0.0658(11) Uani 1 1 d . . .
H21 H -0.1739 0.3247 0.9123 0.079 Uiso 1 1 calc R . .
C22 C -0.0797(3) 0.2001(5) 0.9289(2) 0.0683(11) Uani 1 1 d . . .
H22 H -0.0932 0.1820 0.9758 0.082 Uiso 1 1 calc R . .
C23 C -0.0111(3) 0.1427(4) 0.8960(2) 0.0628(10) Uani 1 1 d . . .
H23 H 0.0226 0.0858 0.9207 0.075 Uiso 1 1 calc R . .
C24 C 0.0069(2) 0.1702(3) 0.82692(19) 0.0477(8) Uani 1 1 d . . .
C25 C 0.0771(2) 0.1067(3) 0.7860(2) 0.0535(9) Uani 1 1 d . . .
H25A H 0.1255 0.0886 0.8177 0.064 Uiso 1 1 calc R . .
H25B H 0.0550 0.0295 0.7676 0.064 Uiso 1 1 calc R . .
C26A C -0.1777(9) 0.3894(18) 0.6478(7) 0.067(3) Uani 0.64(3) 1 d P C 1
C27A C -0.2645(9) 0.434(3) 0.6290(6) 0.121(9) Uani 0.64(3) 1 d P C 1
H27A H -0.2822 0.4001 0.5841 0.181 Uiso 0.64(3) 1 calc PR C 1
H27B H -0.2634 0.5221 0.6255 0.181 Uiso 0.64(3) 1 calc PR C 1
H27C H -0.3049 0.4102 0.6649 0.181 Uiso 0.64(3) 1 calc PR C 1
C27B C -0.2239(19) 0.535(3) 0.6264(9) 0.094(10) Uani 0.36(3) 1 d P C 2
H27D H -0.2395 0.5250 0.5772 0.140 Uiso 0.36(3) 1 calc PR C 2
H27E H -0.2012 0.6156 0.6341 0.140 Uiso 0.36(3) 1 calc PR C 2
H27F H -0.2745 0.5229 0.6552 0.140 Uiso 0.36(3) 1 calc PR C 2
C26B C -0.1589(15) 0.445(2) 0.6456(9) 0.055(5) Uani 0.36(3) 1 d P C 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 0.0391(2) 0.0538(3) 0.0467(3) -0.00072(18) -0.00536(17) 0.00895(17)
Cl1 0.0535(5) 0.0815(7) 0.0580(6) -0.0028(5) -0.0036(4) -0.0163(5)
Cl2 0.0412(5) 0.0837(7) 0.0655(6) -0.0081(5) -0.0011(4) -0.0070(4)
O1 0.0450(13) 0.0594(15) 0.0484(14) -0.0026(11) -0.0070(10) 0.0045(11)
O2 0.191(5) 0.102(3) 0.065(2) -0.012(2) -0.061(3) 0.014(3)
O3 0.107(3) 0.177(4) 0.083(2) -0.042(3) 0.034(2) -0.066(3)
O4A 0.049(5) 0.115(9) 0.097(10) -0.021(7) 0.016(5) -0.005(6)
O5A 0.074(8) 0.164(17) 0.135(9) 0.018(11) -0.017(8) 0.032(11)
O6A 0.172(13) 0.083(6) 0.157(14) -0.024(8) -0.047(11) -0.046(8)
O4B 0.097(10) 0.145(13) 0.063(7) -0.002(8) 0.011(7) -0.065(10)
O5B 0.088(7) 0.20(2) 0.152(10) 0.002(12) -0.067(8) -0.014(10)
O6B 0.184(15) 0.091(6) 0.150(13) 0.036(7) 0.044(12) 0.031(8)
O7 0.076(2) 0.165(4) 0.124(4) 0.001(3) 0.024(2) 0.046(3)
O9 0.104(3) 0.143(4) 0.169(5) 0.030(4) -0.059(3) 0.019(3)
O8A 0.086(8) 0.134(11) 0.102(8) -0.029(7) -0.011(5) -0.056(7)
O10A 0.082(7) 0.115(9) 0.109(9) -0.043(8) 0.036(6) -0.050(7)
O8B 0.114(17) 0.128(12) 0.139(19) -0.027(12) -0.006(13) -0.045(13)
O10B 0.105(15) 0.141(14) 0.104(13) 0.055(13) 0.025(10) 0.003(10)
N1 0.0414(14) 0.0478(15) 0.0491(16) -0.0053(13) -0.0030(12) 0.0092(12)
N2 0.0377(14) 0.0483(16) 0.0493(16) -0.0051(12) -0.0024(12) -0.0004(12)
N3 0.0450(16) 0.0550(18) 0.0503(17) -0.0012(13) -0.0042(13) -0.0018(13)
N4 0.0529(19) 0.087(3) 0.056(2) -0.0034(18) -0.0088(15) 0.0172(18)
C1 0.0388(16) 0.0516(19) 0.0487(19) -0.0015(15) -0.0087(14) -0.0058(14)
C2 0.0489(19) 0.055(2) 0.061(2) -0.0064(17) -0.0066(16) -0.0080(16)
C3 0.086(3) 0.070(3) 0.059(2) -0.017(2) -0.016(2) 0.001(2)
C4 0.098(3) 0.068(3) 0.059(3) -0.006(2) -0.030(2) -0.002(2)
C5 0.058(2) 0.059(2) 0.066(2) 0.0051(19) -0.0230(19) -0.0038(18)
C6 0.0358(16) 0.055(2) 0.055(2) 0.0004(16) -0.0079(14) -0.0056(14)
C7 0.0342(16) 0.062(2) 0.062(2) 0.0028(18) -0.0046(15) 0.0054(15)
C8 0.192(7) 0.115(5) 0.065(3) 0.010(3) -0.051(4) -0.004(5)
C9 0.051(2) 0.053(2) 0.069(2) -0.0134(19) -0.0075(17) 0.0015(17)
C10 0.090(4) 0.071(3) 0.095(4) -0.030(3) -0.004(3) 0.008(3)
C11 0.068(3) 0.057(2) 0.093(3) 0.008(2) -0.002(2) 0.005(2)
C12 0.048(2) 0.068(3) 0.128(4) -0.012(3) -0.014(2) 0.004(2)
C13 0.075(3) 0.077(3) 0.056(2) 0.003(2) -0.003(2) 0.011(2)
C14 0.112(4) 0.099(4) 0.055(3) 0.012(3) -0.011(3) 0.009(3)
C15 0.123(5) 0.093(4) 0.052(3) -0.012(3) -0.004(3) 0.007(3)
C16 0.113(4) 0.094(4) 0.061(3) -0.014(3) -0.002(3) 0.027(3)
C17 0.074(3) 0.070(3) 0.052(2) -0.0095(19) -0.0068(19) 0.011(2)
C18 0.080(3) 0.068(3) 0.073(3) -0.016(2) -0.005(2) 0.016(2)
C19 0.062(2) 0.066(2) 0.062(2) -0.0098(19) -0.0009(19) 0.0201(19)
C20 0.0455(19) 0.064(2) 0.058(2) -0.0004(18) -0.0009(16) 0.0056(17)
C21 0.054(2) 0.084(3) 0.060(2) -0.010(2) 0.0068(18) 0.005(2)
C22 0.061(2) 0.099(3) 0.045(2) 0.002(2) 0.0010(18) -0.002(2)
C23 0.059(2) 0.073(3) 0.056(2) 0.009(2) -0.0099(18) -0.001(2)
C24 0.0410(17) 0.051(2) 0.051(2) -0.0010(15) -0.0082(14) -0.0064(14)
C25 0.0480(19) 0.051(2) 0.062(2) 0.0035(17) -0.0080(16) 0.0080(15)
C26A 0.057(6) 0.089(9) 0.054(5) -0.012(6) -0.009(4) 0.019(6)
C27A 0.064(6) 0.23(2) 0.070(6) -0.017(9) -0.013(5) 0.058(11)
C27B 0.072(13) 0.15(2) 0.060(8) 0.027(10) 0.003(7) 0.068(14)
C26B 0.065(10) 0.071(12) 0.029(5) 0.000(7) -0.009(5) 0.020(9)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.062(3) . ?
Cu1 N2 2.001(3) . ?
Cu1 N3 2.008(3) . ?
Cu1 N4 2.014(3) . ?
Cl1 O3 1.427(4) . ?
Cl1 O4A 1.426(17) . ?
Cl1 O5A 1.428(18) . ?
Cl1 O6A 1.376(17) . ?
Cl1 O4B 1.389(14) . ?
Cl1 O5B 1.385(15) . ?
Cl1 O6B 1.420(14) . ?
Cl2 O7 1.401(4) . ?
Cl2 O9 1.407(4) . ?
Cl2 O8A 1.390(9) . ?
Cl2 O10A 1.393(16) . ?
Cl2 O8B 1.443(16) . ?
Cl2 O10B 1.45(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.396(4) . ?
O2 C4 1.373(5) . ?
O2 C8 1.406(7) . ?
N1 C7 1.499(5) . ?
N1 C19 1.504(5) . ?
N1 C25 1.486(5) . ?
N2 C20 1.341(5) . ?
N2 C24 1.345(5) . ?
N3 C13 1.334(5) . ?
N3 C17 1.339(5) . ?
N4 C26A 1.109(12) . ?
N4 C26B 1.20(2) . ?
C1 C2 1.401(5) . ?
C1 C6 1.388(5) . ?
C2 C3 1.399(6) . ?
C2 C9 1.539(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(7) . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(5) . ?
C6 C7 1.498(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.547(6) . ?
C9 C11 1.529(6) . ?
C9 C12 1.539(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C17 C18 1.511(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.480(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(5) . ?
C24 C25 1.502(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.464(15) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C27B C26B 1.44(2) . ?
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
N2 Cu1 N1 83.11(12) . . ?
N2 Cu1 N3 167.27(12) . . ?
N2 Cu1 N4 92.31(13) . . ?
N3 Cu1 N1 93.77(12) . . ?
N3 Cu1 N4 91.74(13) . . ?
N4 Cu1 N1 173.28(13) . . ?
O3 Cl1 O5A 104.5(13) . . ?
O4A Cl1 O3 111.9(13) . . ?
O4A Cl1 O5A 108.0(17) . . ?
O6A Cl1 O3 114.7(13) . . ?
O6A Cl1 O4A 108.0(16) . . ?
O6A Cl1 O5A 109.6(13) . . ?
O4B Cl1 O3 106.3(11) . . ?
O4B Cl1 O6B 113.6(14) . . ?
O5B Cl1 O3 113.2(16) . . ?
O5B Cl1 O4B 113.3(17) . . ?
O5B Cl1 O6B 105.8(13) . . ?
O6B Cl1 O3 104.6(11) . . ?
O7 Cl2 O9 110.2(3) . . ?
O7 Cl2 O8B 123.1(17) . . ?
O7 Cl2 O10B 106.7(14) . . ?
O9 Cl2 O8B 90(3) . . ?
O9 Cl2 O10B 115.6(17) . . ?
O8A Cl2 O7 105.7(12) . . ?
O8A Cl2 O9 118.5(14) . . ?
O8A Cl2 O10A 111.8(9) . . ?
O10A Cl2 O7 111.5(9) . . ?
O10A Cl2 O9 99.1(13) . . ?
O8B Cl2 O10B 111.0(18) . . ?
C1 O1 H1 109.5 . . ?
C4 O2 C8 118.3(4) . . ?
C7 N1 Cu1 113.4(2) . . ?
C7 N1 C19 105.0(3) . . ?
C19 N1 Cu1 114.9(2) . . ?
C25 N1 Cu1 104.0(2) . . ?
C25 N1 C7 110.5(3) . . ?
C25 N1 C19 109.0(3) . . ?
C20 N2 Cu1 128.2(3) . . ?
C20 N2 C24 118.3(3) . . ?
C24 N2 Cu1 113.4(2) . . ?
C13 N3 Cu1 120.9(3) . . ?
C13 N3 C17 117.0(4) . . ?
C17 N3 Cu1 121.8(3) . . ?
C26A N4 Cu1 162.7(11) . . ?
C26B N4 Cu1 163.6(14) . . ?
O1 C1 C2 120.8(3) . . ?
C6 C1 O1 116.5(3) . . ?
C6 C1 C2 122.6(3) . . ?
C1 C2 C9 123.2(3) . . ?
C3 C2 C1 115.5(4) . . ?
C3 C2 C9 121.3(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
O2 C4 C3 115.6(4) . . ?
O2 C4 C5 123.5(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C7 119.3(3) . . ?
N1 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C6 C7 N1 116.7(3) . . ?
C6 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 C10 112.4(4) . . ?
C2 C9 C12 109.6(3) . . ?
C11 C9 C2 110.7(3) . . ?
C11 C9 C10 107.0(4) . . ?
C11 C9 C12 109.9(4) . . ?
C12 C9 C10 107.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13 118.0 . . ?
N3 C13 C14 124.0(5) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.3(5) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
N3 C17 C16 121.3(4) . . ?
N3 C17 C18 117.2(4) . . ?
C16 C17 C18 121.5(4) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.5(4) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N1 C19 H19A 108.8 . . ?
N1 C19 H19B 108.8 . . ?
C18 C19 N1 113.8(3) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N2 C20 H20 118.9 . . ?
N2 C20 C21 122.2(4) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
N2 C24 C23 122.1(3) . . ?
N2 C24 C25 115.1(3) . . ?
C23 C24 C25 122.7(3) . . ?
N1 C25 C24 111.6(3) . . ?
N1 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N4 C26A C27A 174.7(13) . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
N4 C26B C27B 175.1(19) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.82 1.96 2.759(5) 165.2 .