# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp196
_database_code_depnum_ccdc_archive 'CCDC 910513'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(tetramethylammonium) tetrakis(μ3-4-ethinylsalicylhydroxamato-N,O,O,O',O'')-penta-copper(II) dihydrate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H16 Cu5 N4 O12 2-, 2(C4 H12 N1 1+), 2(H2 O1)'
_chemical_formula_sum            'C44 H44 Cu5 N6 O14'
_chemical_formula_weight         1198.56

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   6.2137(14)
_cell_length_b                   16.2226(36)
_cell_length_c                   22.6452(48)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2531(53)
_cell_angle_gamma                90.00
_cell_volume                     2282.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5407
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_process_details   
'Platon; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25686
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.89
_reflns_number_total             5407
_reflns_number_gt                3885
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2 V2.0(Bruker, 2006)'
_computing_cell_refinement       'APEX2 V2.0(Bruker, 2006)'
_computing_data_reduction        'APEX2 V2.0(Bruker, 2006)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5407
_refine_ls_number_parameters     334
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_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 0.7229(5) 0.0332(2) 0.78126(14) 0.0221(7) Uani 1 1 d . . .
C2 C 0.9033(6) -0.0042(2) 0.75423(15) 0.0240(7) Uani 1 1 d . . .
C3 C 0.8950(6) -0.0128(2) 0.69205(15) 0.0281(8) Uani 1 1 d . . .
H3 H 1.0149 -0.0362 0.6728 0.034 Uiso 1 1 calc R . .
C4 C 0.7165(6) 0.0117(2) 0.65812(15) 0.0270(8) Uani 1 1 d . . .
C5 C 0.5389(6) 0.0470(2) 0.68545(16) 0.0300(8) Uani 1 1 d . . .
H5 H 0.4167 0.0642 0.6627 0.036 Uiso 1 1 calc R . .
C6 C 0.5442(6) 0.0565(2) 0.74587(15) 0.0263(8) Uani 1 1 d . . .
H6 H 0.4226 0.0797 0.7644 0.032 Uiso 1 1 calc R . .
C7 C 0.7100(5) 0.0498(2) 0.84540(15) 0.0234(7) Uani 1 1 d . . .
C8 C 0.7144(7) -0.0025(3) 0.59455(18) 0.0370(9) Uani 1 1 d . . .
C9 C 0.7129(8) -0.0168(3) 0.5439(2) 0.0578(13) Uani 1 1 d . . .
H9 H 0.7117 -0.0285 0.5028 0.069 Uiso 1 1 calc R . .
C10 C 0.3220(5) 0.1594(2) 1.07383(15) 0.0230(7) Uani 1 1 d . . .
C11 C 0.2403(6) 0.1847(2) 1.01770(15) 0.0264(8) Uani 1 1 d . . .
C12 C 0.0498(6) 0.2322(2) 1.01617(16) 0.0302(8) Uani 1 1 d . . .
H12 H -0.0091 0.2492 0.9791 0.036 Uiso 1 1 calc R . .
C13 C -0.0538(5) 0.2546(2) 1.06742(16) 0.0289(8) Uani 1 1 d . . .
C14 C 0.0265(6) 0.2281(2) 1.12165(17) 0.0349(9) Uani 1 1 d . . .
H14 H -0.0445 0.2425 1.1569 0.042 Uiso 1 1 calc R . .
C15 C 0.2091(6) 0.1811(2) 1.12406(16) 0.0326(9) Uani 1 1 d . . .
H15 H 0.2611 0.1624 1.1615 0.039 Uiso 1 1 calc R . .
C16 C 0.5217(5) 0.1113(2) 1.08338(15) 0.0232(7) Uani 1 1 d . . .
C17 C -0.2486(6) 0.3043(2) 1.06518(17) 0.0342(9) Uani 1 1 d . . .
C18 C -0.4071(7) 0.3425(3) 1.0666(2) 0.0474(11) Uani 1 1 d . . .
H18 H -0.5364 0.3736 1.0678 0.057 Uiso 1 1 calc R . .
N1 N 0.8736(5) 0.02706(18) 0.87975(12) 0.0246(6) Uani 1 1 d . . .
N2 N 0.6117(4) 0.07862(18) 1.03699(13) 0.0251(6) Uani 1 1 d . . .
O1 O 1.0794(4) -0.03215(16) 0.78158(11) 0.0316(6) Uani 1 1 d . . .
O2 O 0.5454(4) 0.08848(14) 0.86633(10) 0.0265(5) Uani 1 1 d . . .
O3 O 0.8373(4) 0.04968(16) 0.93871(10) 0.0305(6) Uani 1 1 d . . .
O4 O 0.3315(4) 0.16969(17) 0.96576(11) 0.0368(7) Uani 1 1 d . . .
O5 O 1.4001(4) -0.10054(14) 0.86372(10) 0.0259(5) Uani 1 1 d . . .
O6 O 1.2094(4) -0.03081(16) 0.94549(10) 0.0314(6) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.0000 1.0000 0.02405(15) Uani 1 2 d S . .
Cu2 Cu 1.13645(7) -0.03370(3) 0.863732(18) 0.02380(12) Uani 1 1 d . . .
Cu3 Cu 0.56203(7) 0.09637(3) 0.953081(18) 0.02515(13) Uani 1 1 d . . .
C19 C 0.4088(9) 0.7057(3) 0.6649(2) 0.0652(15) Uani 1 1 d D . .
H40A H 0.3448 0.6514 0.6717 0.098 Uiso 0.75 1 calc PR A 1
H40B H 0.5646 0.6999 0.6606 0.098 Uiso 0.75 1 calc PR A 1
H40C H 0.3458 0.7299 0.6289 0.098 Uiso 0.75 1 calc PR A 1
H40D H 0.4452 0.6475 0.6706 0.098 Uiso 0.25 1 d PR A 2
H40E H 0.4682 0.7252 0.6277 0.098 Uiso 0.25 1 d PR A 2
H40F H 0.2519 0.7121 0.6637 0.098 Uiso 0.25 1 d PR A 2
C20 C 0.4450(9) 0.7173(3) 0.7712(2) 0.0711(16) Uani 1 1 d D . .
H41A H 0.3840 0.6617 0.7729 0.107 Uiso 0.75 1 calc PR B 1
H41B H 0.4003 0.7488 0.8058 0.107 Uiso 0.75 1 calc PR B 1
H41C H 0.6024 0.7138 0.7711 0.107 Uiso 0.75 1 calc PR B 1
H41D H 0.4804 0.6585 0.7710 0.107 Uiso 0.25 1 d PR B 2
H41E H 0.2902 0.7243 0.7770 0.107 Uiso 0.25 1 d PR B 2
H41F H 0.5251 0.7446 0.8035 0.107 Uiso 0.25 1 d PR B 2
N3A N 0.3652(8) 0.7600(3) 0.7156(2) 0.0616(17) Uani 0.75 1 d PD C 1
C21A C 0.4689(18) 0.8403(4) 0.7122(4) 0.082(3) Uani 0.75 1 d PD C 1
H21A H 0.4316 0.8733 0.7467 0.123 Uiso 0.75 1 calc PR C 1
H21B H 0.4194 0.8686 0.6761 0.123 Uiso 0.75 1 calc PR C 1
H21C H 0.6253 0.8330 0.7113 0.123 Uiso 0.75 1 calc PR C 1
C22A C 0.1266(9) 0.7752(4) 0.7169(3) 0.0640(19) Uani 0.75 1 d PD C 1
H22A H 0.0508 0.7224 0.7197 0.096 Uiso 0.75 1 calc PR C 1
H22B H 0.0802 0.8037 0.6807 0.096 Uiso 0.75 1 calc PR C 1
H22C H 0.0934 0.8094 0.7512 0.096 Uiso 0.75 1 calc PR C 1
N3B N 0.4913(14) 0.7586(5) 0.7140(3) 0.035(3) Uani 0.25 1 d PD C 2
C21B C 0.382(3) 0.8396(6) 0.7120(5) 0.092(14) Uiso 0.25 1 d PD C 2
H21D H 0.2268 0.8318 0.7154 0.138 Uiso 0.25 1 calc PR C 2
H21E H 0.4121 0.8670 0.6745 0.138 Uiso 0.25 1 calc PR C 2
H21F H 0.4360 0.8739 0.7448 0.138 Uiso 0.25 1 calc PR C 2
C22B C 0.7270(16) 0.7694(10) 0.7090(5) 0.058(5) Uani 0.25 1 d PD C 2
H22D H 0.7978 0.7155 0.7115 0.087 Uiso 0.25 1 calc PR C 2
H22E H 0.7807 0.8047 0.7411 0.087 Uiso 0.25 1 calc PR C 2
H22F H 0.7583 0.7951 0.6709 0.087 Uiso 0.25 1 calc PR C 2
O7A O 0.0834(16) 0.8229(6) 0.5876(4) 0.093(3) Uiso 0.50 1 d P D 1
O7B O -0.0633(15) 0.8033(6) 0.5896(4) 0.089(3) Uiso 0.50 1 d P E 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.407(5) . ?
C1 C2 1.425(5) . ?
C1 C7 1.481(4) . ?
C2 O1 1.326(4) . ?
C2 C3 1.415(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C8 1.457(5) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.298(4) . ?
C7 N1 1.319(4) . ?
C8 C9 1.170(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.394(5) . ?
C10 C11 1.419(5) . ?
C10 C16 1.478(5) . ?
C11 O4 1.339(4) . ?
C11 C12 1.412(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C17 1.454(5) . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O5 1.295(4) 3_757 ?
C16 N2 1.313(4) . ?
C17 C18 1.164(5) . ?
C18 H18 0.9500 . ?
N1 O3 1.408(4) . ?
N1 Cu2 1.948(3) . ?
N2 O6 1.406(4) 3_757 ?
N2 Cu3 1.940(3) . ?
O1 Cu2 1.886(2) . ?
O2 Cu3 1.969(2) . ?
O3 Cu1 1.881(2) . ?
O3 Cu3 1.905(2) . ?
O4 Cu3 1.889(2) . ?
O5 C16 1.295(4) 3_757 ?
O5 Cu2 1.964(2) . ?
O6 N2 1.406(4) 3_757 ?
O6 Cu1 1.880(2) . ?
O6 Cu2 1.897(2) . ?
Cu1 O6 1.880(2) 3_757 ?
Cu1 O3 1.881(2) 3_757 ?
C19 N3A 1.476(5) . ?
C19 N3B 1.485(7) . ?
C19 H40A 0.9800 . ?
C19 H40B 0.9800 . ?
C19 H40C 0.9800 . ?
C19 H40D 0.9798 . ?
C19 H40E 0.9799 . ?
C19 H40F 0.9800 . ?
C20 N3B 1.493(7) . ?
C20 N3A 1.510(6) . ?
C20 H41A 0.9800 . ?
C20 H41B 0.9800 . ?
C20 H41C 0.9800 . ?
C20 H41D 0.9798 . ?
C20 H41E 0.9800 . ?
C20 H41F 0.9802 . ?
N3A C21A 1.456(6) . ?
N3A C22A 1.504(6) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
N3B C21B 1.478(7) . ?
N3B C22B 1.482(7) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 116.8(3) . . ?
C2 C1 C7 124.0(3) . . ?
O1 C2 C3 116.3(3) . . ?
O1 C2 C1 126.5(3) . . ?
C3 C2 C1 117.2(3) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C8 119.3(3) . . ?
C5 C4 C8 120.7(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
O2 C7 N1 121.6(3) . . ?
O2 C7 C1 120.4(3) . . ?
N1 C7 C1 118.0(3) . . ?
C9 C8 C4 177.6(5) . . ?
C8 C9 H9 180.0 . . ?
C15 C10 C11 118.8(3) . . ?
C15 C10 C16 116.7(3) . . ?
C11 C10 C16 124.5(3) . . ?
O4 C11 C12 116.6(3) . . ?
O4 C11 C10 125.8(3) . . ?
C12 C11 C10 117.6(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 C17 119.1(3) . . ?
C12 C13 C17 121.1(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 122.7(3) . . ?
C14 C15 H15 118.7 . . ?
C10 C15 H15 118.7 . . ?
O5 C16 N2 121.8(3) 3_757 . ?
O5 C16 C10 120.3(3) 3_757 . ?
N2 C16 C10 117.9(3) . . ?
C18 C17 C13 176.1(4) . . ?
C17 C18 H18 180.0 . . ?
C7 N1 O3 110.4(3) . . ?
C7 N1 Cu2 132.1(2) . . ?
O3 N1 Cu2 117.5(2) . . ?
C16 N2 O6 110.2(3) . 3_757 ?
C16 N2 Cu3 131.5(2) . . ?
O6 N2 Cu3 117.8(2) 3_757 . ?
C2 O1 Cu2 126.9(2) . . ?
C7 O2 Cu3 111.8(2) . . ?
N1 O3 Cu1 119.57(19) . . ?
N1 O3 Cu3 115.41(19) . . ?
Cu1 O3 Cu3 120.96(12) . . ?
C11 O4 Cu3 125.8(2) . . ?
C16 O5 Cu2 111.8(2) 3_757 . ?
N2 O6 Cu1 121.04(19) 3_757 . ?
N2 O6 Cu2 115.62(19) 3_757 . ?
Cu1 O6 Cu2 119.57(12) . . ?
O6 Cu1 O6 180.000(1) . 3_757 ?
O6 Cu1 O3 90.12(10) . 3_757 ?
O6 Cu1 O3 89.88(10) 3_757 3_757 ?
O6 Cu1 O3 89.88(10) . . ?
O6 Cu1 O3 90.12(10) 3_757 . ?
O3 Cu1 O3 180.00(10) 3_757 . ?
O1 Cu2 O6 176.30(12) . . ?
O1 Cu2 N1 92.11(11) . . ?
O6 Cu2 N1 89.37(11) . . ?
O1 Cu2 O5 98.38(10) . . ?
O6 Cu2 O5 80.36(10) . . ?
N1 Cu2 O5 169.00(11) . . ?
O4 Cu3 O3 164.39(13) . . ?
O4 Cu3 N2 92.84(11) . . ?
O3 Cu3 N2 89.09(11) . . ?
O4 Cu3 O2 99.73(10) . . ?
O3 Cu3 O2 80.30(10) . . ?
N2 Cu3 O2 166.25(11) . . ?
N3A C19 N3B 30.7(4) . . ?
N3A C19 H40A 109.5 . . ?
N3B C19 H40A 122.5 . . ?
N3A C19 H40B 109.5 . . ?
N3B C19 H40B 78.7 . . ?
H40A C19 H40B 109.5 . . ?
N3A C19 H40C 109.5 . . ?
N3B C19 H40C 121.1 . . ?
H40A C19 H40C 109.5 . . ?
H40B C19 H40C 109.5 . . ?
N3A C19 H40D 121.3 . . ?
N3B C19 H40D 112.6 . . ?
H40A C19 H40D 37.4 . . ?
H40B C19 H40D 72.2 . . ?
H40C C19 H40D 125.6 . . ?
N3A C19 H40E 123.8 . . ?
N3B C19 H40E 109.1 . . ?
H40A C19 H40E 125.8 . . ?
H40B C19 H40E 63.5 . . ?
H40C C19 H40E 46.0 . . ?
H40D C19 H40E 109.5 . . ?
N3A C19 H40F 76.1 . . ?
N3B C19 H40F 106.7 . . ?
H40A C19 H40F 72.2 . . ?
H40B C19 H40F 172.6 . . ?
H40C C19 H40F 63.5 . . ?
H40D C19 H40F 109.5 . . ?
H40E C19 H40F 109.5 . . ?
N3B C20 N3A 30.3(4) . . ?
N3B C20 H41A 121.9 . . ?
N3A C20 H41A 109.5 . . ?
N3B C20 H41B 121.6 . . ?
N3A C20 H41B 109.5 . . ?
H41A C20 H41B 109.5 . . ?
N3B C20 H41C 79.2 . . ?
N3A C20 H41C 109.5 . . ?
H41A C20 H41C 109.5 . . ?
H41B C20 H41C 109.5 . . ?
N3B C20 H41D 112.6 . . ?
N3A C20 H41D 120.7 . . ?
H41A C20 H41D 35.8 . . ?
H41B C20 H41D 125.4 . . ?
H41C C20 H41D 73.7 . . ?
N3B C20 H41E 105.8 . . ?
N3A C20 H41E 75.7 . . ?
H41A C20 H41E 73.7 . . ?
H41B C20 H41E 62.5 . . ?
H41C C20 H41E 171.9 . . ?
H41D C20 H41E 109.5 . . ?
N3B C20 H41F 110.0 . . ?
N3A C20 H41F 124.5 . . ?
H41A C20 H41F 125.2 . . ?
H41B C20 H41F 47.0 . . ?
H41C C20 H41F 62.5 . . ?
H41D C20 H41F 109.5 . . ?
H41E C20 H41F 109.5 . . ?
C21A N3A C19 113.7(5) . . ?
C21A N3A C22A 106.9(6) . . ?
C19 N3A C22A 108.1(5) . . ?
C21A N3A C20 108.5(6) . . ?
C19 N3A C20 108.2(4) . . ?
C22A N3A C20 111.4(5) . . ?
N3A C21A H21A 109.5 . . ?
N3A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N3A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N3A C22A H22A 109.5 . . ?
N3A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N3A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B N3B C22B 110.2(6) . . ?
C21B N3B C19 109.9(6) . . ?
C22B N3B C19 109.7(5) . . ?
C21B N3B C20 109.1(6) . . ?
C22B N3B C20 109.2(5) . . ?
C19 N3B C20 108.7(5) . . ?
N3B C21B H21D 109.5 . . ?
N3B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N3B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N3B C22B H22D 109.5 . . ?
N3B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N3B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 -177.4(3) . . . . ?
C7 C1 C2 O1 2.7(6) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
C7 C1 C2 C3 -177.5(3) . . . . ?
O1 C2 C3 C4 178.1(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C8 -177.2(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C8 C4 C5 C6 177.6(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C6 C1 C7 O2 -3.9(5) . . . . ?
C2 C1 C7 O2 176.0(3) . . . . ?
C6 C1 C7 N1 178.7(3) . . . . ?
C2 C1 C7 N1 -1.4(5) . . . . ?
C3 C4 C8 C9 63(11) . . . . ?
C5 C4 C8 C9 -115(11) . . . . ?
C15 C10 C11 O4 179.1(4) . . . . ?
C16 C10 C11 O4 -0.7(6) . . . . ?
C15 C10 C11 C12 1.2(5) . . . . ?
C16 C10 C11 C12 -178.5(3) . . . . ?
O4 C11 C12 C13 -177.2(3) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C11 C12 C13 C17 179.3(4) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C17 C13 C14 C15 179.7(4) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C11 C10 C15 C14 -2.3(6) . . . . ?
C16 C10 C15 C14 177.5(4) . . . . ?
C15 C10 C16 O5 -9.2(5) . . . 3_757 ?
C11 C10 C16 O5 170.6(3) . . . 3_757 ?
C15 C10 C16 N2 169.0(3) . . . . ?
C11 C10 C16 N2 -11.3(5) . . . . ?
C14 C13 C17 C18 -19(7) . . . . ?
C12 C13 C17 C18 160(7) . . . . ?
O2 C7 N1 O3 0.9(5) . . . . ?
C1 C7 N1 O3 178.2(3) . . . . ?
O2 C7 N1 Cu2 177.8(2) . . . . ?
C1 C7 N1 Cu2 -4.9(5) . . . . ?
O5 C16 N2 O6 2.1(5) 3_757 . . 3_757 ?
C10 C16 N2 O6 -176.1(3) . . . 3_757 ?
O5 C16 N2 Cu3 -169.3(2) 3_757 . . . ?
C10 C16 N2 Cu3 12.6(5) . . . . ?
C3 C2 O1 Cu2 -177.5(2) . . . . ?
C1 C2 O1 Cu2 2.3(5) . . . . ?
N1 C7 O2 Cu3 -6.0(4) . . . . ?
C1 C7 O2 Cu3 176.7(2) . . . . ?
C7 N1 O3 Cu1 162.6(2) . . . . ?
Cu2 N1 O3 Cu1 -14.8(3) . . . . ?
C7 N1 O3 Cu3 5.0(4) . . . . ?
Cu2 N1 O3 Cu3 -172.37(13) . . . . ?
C12 C11 O4 Cu3 -170.8(3) . . . . ?
C10 C11 O4 Cu3 11.3(5) . . . . ?
N2 O6 Cu1 O6 -79(100) 3_757 . . 3_757 ?
Cu2 O6 Cu1 O6 79(100) . . . 3_757 ?
N2 O6 Cu1 O3 3.7(3) 3_757 . . 3_757 ?
Cu2 O6 Cu1 O3 160.86(16) . . . 3_757 ?
N2 O6 Cu1 O3 -176.3(3) 3_757 . . . ?
Cu2 O6 Cu1 O3 -19.14(16) . . . . ?
N1 O3 Cu1 O6 19.8(2) . . . . ?
Cu3 O3 Cu1 O6 176.05(17) . . . . ?
N1 O3 Cu1 O6 -160.2(2) . . . 3_757 ?
Cu3 O3 Cu1 O6 -3.95(17) . . . 3_757 ?
N1 O3 Cu1 O3 -157(100) . . . 3_757 ?
Cu3 O3 Cu1 O3 -1(100) . . . 3_757 ?
C2 O1 Cu2 O6 -119.2(16) . . . . ?
C2 O1 Cu2 N1 -5.8(3) . . . . ?
C2 O1 Cu2 O5 170.9(3) . . . . ?
N2 O6 Cu2 O1 -74.7(17) 3_757 . . . ?
Cu1 O6 Cu2 O1 127.0(16) . . . . ?
N2 O6 Cu2 N1 171.8(2) 3_757 . . . ?
Cu1 O6 Cu2 N1 13.43(17) . . . . ?
N2 O6 Cu2 O5 -4.3(2) 3_757 . . . ?
Cu1 O6 Cu2 O5 -162.60(17) . . . . ?
C7 N1 Cu2 O1 7.5(3) . . . . ?
O3 N1 Cu2 O1 -175.8(2) . . . . ?
C7 N1 Cu2 O6 -175.9(3) . . . . ?
O3 N1 Cu2 O6 0.8(2) . . . . ?
C7 N1 Cu2 O5 -155.0(5) . . . . ?
O3 N1 Cu2 O5 21.7(7) . . . . ?
C16 O5 Cu2 O1 179.5(2) 3_757 . . . ?
C16 O5 Cu2 O6 3.1(2) 3_757 . . . ?
C16 O5 Cu2 N1 -18.2(7) 3_757 . . . ?
C11 O4 Cu3 O3 -105.3(4) . . . . ?
C11 O4 Cu3 N2 -8.5(3) . . . . ?
C11 O4 Cu3 O2 165.9(3) . . . . ?
N1 O3 Cu3 O4 -97.8(4) . . . . ?
Cu1 O3 Cu3 O4 104.9(4) . . . . ?
N1 O3 Cu3 N2 164.9(2) . . . . ?
Cu1 O3 Cu3 N2 7.63(17) . . . . ?
N1 O3 Cu3 O2 -6.4(2) . . . . ?
Cu1 O3 Cu3 O2 -163.59(17) . . . . ?
C16 N2 Cu3 O4 -3.6(3) . . . . ?
O6 N2 Cu3 O4 -174.4(2) 3_757 . . . ?
C16 N2 Cu3 O3 160.9(3) . . . . ?
O6 N2 Cu3 O3 -9.9(2) 3_757 . . . ?
C16 N2 Cu3 O2 -159.8(4) . . . . ?
O6 N2 Cu3 O2 29.4(6) 3_757 . . . ?
C7 O2 Cu3 O4 170.7(2) . . . . ?
C7 O2 Cu3 O3 6.6(2) . . . . ?
C7 O2 Cu3 N2 -33.4(6) . . . . ?
N3B C19 N3A C21A 53.8(8) . . . . ?
N3B C19 N3A C22A 172.4(9) . . . . ?
N3B C19 N3A C20 -66.8(7) . . . . ?
N3B C20 N3A C21A -55.9(8) . . . . ?
N3B C20 N3A C19 67.9(7) . . . . ?
N3B C20 N3A C22A -173.4(9) . . . . ?
N3A C19 N3B C21B -50.6(8) . . . . ?
N3A C19 N3B C22B -171.9(10) . . . . ?
N3A C19 N3B C20 68.8(7) . . . . ?
N3A C20 N3B C21B 52.4(8) . . . . ?
N3A C20 N3B C22B 172.9(10) . . . . ?
N3A C20 N3B C19 -67.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.122
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_preparation       'Magnetic properties'
