# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 970649'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H46 Cu4 N8 O11'
_chemical_formula_sum            'C50 H46 Cu4 N8 O11'
_chemical_formula_weight         1189.15

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   14.9238(7)
_cell_length_b                   14.9238(7)
_cell_length_c                   23.7779(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5295.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7832
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.88

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55151
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.83
_reflns_number_total             5642
_reflns_number_gt                4328
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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)+(0.0697P)²+5.2618P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(18)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5642
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

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
O5 O -0.0344(2) 1.1007(2) 0.89881(17) 0.0642(10) Uani 1 1 d . . .
O7 O 0.1838(3) 1.0529(3) 0.89825(16) 0.0725(10) Uani 1 1 d . . .
O6 O 0.1841(2) 0.9351(2) 0.95875(18) 0.0704(10) Uani 1 1 d . . .
O4 O -0.0063(3) 0.9526(3) 0.88648(15) 0.0684(10) Uani 1 1 d . . .
N3 N -0.0492(4) 1.0213(4) 0.8785(2) 0.0952(18) Uani 1 1 d . . .
N4 N 0.2217(4) 0.9930(4) 0.9267(3) 0.0899(17) Uani 1 1 d . . .
C17 C -0.1785(3) 0.7120(3) 0.9908(2) 0.0538(12) Uani 1 1 d . . .
H17 H -0.1632 0.6523 0.9852 0.065 Uiso 1 1 calc R . .
C22 C 0.1143(4) 0.6816(5) 0.8974(2) 0.0850(19) Uani 1 1 d . . .
H22A H 0.0862 0.7145 0.8676 0.128 Uiso 1 1 calc R . .
H22B H 0.0755 0.6338 0.9093 0.128 Uiso 1 1 calc R . .
H22C H 0.1699 0.6570 0.8844 0.128 Uiso 1 1 calc R . .
C7 C 0.0434(3) 1.2619(3) 0.84867(19) 0.0541(12) Uani 1 1 d . . .
H7 H -0.0075 1.2205 0.8498 0.065 Uiso 1 1 calc R . .
C18 C -0.2668(3) 0.7332(3) 1.0000 0.0587(19) Uani 1 2 d S . .
C14 C -0.0611(5) 1.3759(5) 0.8872(3) 0.099(2) Uani 1 1 d . . .
H14 H -0.0782 1.3335 0.9138 0.119 Uiso 1 1 calc R . .
C9 C 0.0042(4) 1.3544(4) 0.8493(2) 0.0585(13) Uani 1 1 d . . .
C10 C 0.0267(5) 1.4206(4) 0.8113(3) 0.087(2) Uani 1 1 d . . .
H10 H 0.0719 1.4097 0.7853 0.105 Uiso 1 1 calc R . .
C19 C -0.3390(4) 0.6610(4) 1.0000 0.097(3) Uani 1 2 d S . .
H19A H -0.3121 0.6038 0.9926 0.146 Uiso 0.50 1 calc PR . .
H19B H -0.3824 0.6741 0.9714 0.146 Uiso 0.50 1 calc PR . .
H19C H -0.3679 0.6597 1.0360 0.146 Uiso 0.50 1 calc PR . .
C13 C -0.1027(7) 1.4593(7) 0.8874(5) 0.141(4) Uani 1 1 d . . .
H13 H -0.1472 1.4720 0.9135 0.169 Uiso 1 1 calc R . .
C11 C -0.0170(7) 1.5043(5) 0.8108(4) 0.114(3) Uani 1 1 d . . .
H11 H -0.0030 1.5470 0.7837 0.136 Uiso 1 1 calc R . .
C12 C -0.0785(8) 1.5209(7) 0.8498(5) 0.135(4) Uani 1 1 d . . .
H12 H -0.1054 1.5771 0.8509 0.162 Uiso 1 1 calc R . .
C8 C 0.0976(5) 1.2362(6) 0.7981(3) 0.098(2) Uani 1 1 d . . .
H8A H 0.1192 1.1760 0.8025 0.147 Uiso 1 1 calc R . .
H8B H 0.1475 1.2764 0.7943 0.147 Uiso 1 1 calc R . .
H8C H 0.0608 1.2398 0.7650 0.147 Uiso 1 1 calc R . .
Cu1 Cu 0.05357(3) 0.92617(3) 0.97101(2) 0.04025(14) Uani 1 1 d . . .
Cu2 Cu 0.07092(4) 1.13234(3) 0.94305(2) 0.04069(14) Uani 1 1 d . . .
O1 O -0.07037(18) 0.92963(18) 1.0000 0.0460(9) Uani 1 2 d S . .
O3 O 0.04615(17) 1.04615(17) 1.0000 0.0389(9) Uani 1 2 d S . .
O2 O 0.16275(18) 1.16275(18) 1.0000 0.0433(10) Uani 1 2 d S . .
N1 N 0.0487(2) 0.7930(2) 0.96416(15) 0.0440(8) Uani 1 1 d . . .
C15 C -0.1324(3) 0.8676(3) 1.0000 0.0414(13) Uani 1 2 d S . .
N2 N 0.0980(2) 1.2427(2) 0.90035(15) 0.0425(8) Uani 1 1 d . . .
C2 C 0.2261(3) 1.2922(3) 0.95869(17) 0.0428(10) Uani 1 1 d . . .
C20 C -0.0208(3) 0.7454(3) 0.9749(2) 0.0446(10) Uani 1 1 d . . .
C23 C 0.1769(3) 0.7012(3) 0.9969(2) 0.0484(11) Uani 1 1 d . . .
C6 C 0.2253(3) 1.2253(3) 1.0000 0.0384(13) Uani 1 2 d S . .
C16 C -0.1101(3) 0.7767(3) 0.98938(18) 0.0419(10) Uani 1 1 d . . .
C1 C 0.1614(3) 1.2980(3) 0.91240(19) 0.0483(11) Uani 1 1 d . . .
C3 C 0.2932(3) 1.3578(3) 0.95974(19) 0.0491(11) Uani 1 1 d . . .
H3 H 0.2930 1.4021 0.9322 0.059 Uiso 1 1 calc R . .
C5 C 0.4313(3) 1.4313(3) 1.0000 0.0627(18) Uani 1 2 d S . .
H5A H 0.4712 1.4218 1.0311 0.094 Uiso 0.50 1 calc PR . .
H5B H 0.4038 1.4892 1.0035 0.094 Uiso 0.50 1 calc PR . .
H5C H 0.4645 1.4285 0.9654 0.094 Uiso 0.50 1 calc PR . .
C21 C 0.1318(3) 0.7434(3) 0.9463(2) 0.0489(10) Uani 1 1 d . . .
H21 H 0.1734 0.7891 0.9324 0.059 Uiso 1 1 calc R . .
C4 C 0.3592(3) 1.3592(3) 1.0000 0.0458(14) Uani 1 2 d S . .
C24 C 0.2062(4) 0.6139(4) 0.9970(3) 0.0816(19) Uani 1 1 d . . .
H24 H 0.1934 0.5771 0.9665 0.098 Uiso 1 1 calc R . .
C27 C 0.2454(5) 0.7170(6) 1.0882(3) 0.099(2) Uani 1 1 d . . .
H27 H 0.2605 0.7529 1.1188 0.119 Uiso 1 1 calc R . .
C25 C 0.2544(5) 0.5801(6) 1.0418(4) 0.116(4) Uani 1 1 d . . .
H25 H 0.2750 0.5213 1.0406 0.139 Uiso 1 1 calc R . .
C28 C 0.1957(4) 0.7520(4) 1.0441(2) 0.0724(15) Uani 1 1 d . . .
H28 H 0.1746 0.8106 1.0463 0.087 Uiso 1 1 calc R . .
C26 C 0.2716(5) 0.6306(7) 1.0865(4) 0.109(3) Uani 1 1 d . . .
H26 H 0.3021 0.6060 1.1169 0.131 Uiso 1 1 calc R . .


_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
O5 N3 1.298(7) . ?
O5 Cu2 1.950(3) . ?
O7 N4 1.255(7) . ?
O7 Cu2 2.319(4) . ?
O6 N4 1.282(7) . ?
O6 Cu1 1.974(3) . ?
O4 N3 1.225(7) . ?
O4 Cu1 2.234(4) . ?
C17 C18 1.373(6) . ?
C17 C16 1.405(6) . ?
C22 C21 1.508(7) . ?
C7 C8 1.500(8) . ?
C7 N2 1.501(6) . ?
C7 C9 1.500(7) . ?
C18 C17 1.373(6) 5_467 ?
C18 C19 1.523(10) . ?
C14 C9 1.366(8) . ?
C14 C13 1.391(11) . ?
C9 C10 1.381(8) . ?
C10 C11 1.408(10) . ?
C13 C12 1.332(14) . ?
C11 C12 1.329(13) . ?
Cu1 O3 1.922(2) . ?
Cu1 O1 1.975(3) . ?
Cu1 N1 1.996(4) . ?
Cu1 Cu1 3.0219(10) 5_467 ?
Cu2 O3 1.904(2) . ?
Cu2 N2 1.977(4) . ?
Cu2 O2 1.979(3) . ?
Cu2 Cu2 3.0027(10) 5_467 ?
O1 C15 1.308(7) . ?
O1 Cu1 1.975(2) 5_467 ?
O3 Cu2 1.904(2) 5_467 ?
O3 Cu1 1.922(2) 5_467 ?
O2 C6 1.319(7) . ?
O2 Cu2 1.979(3) 5_467 ?
N1 C20 1.282(6) . ?
N1 C21 1.504(5) . ?
C15 C16 1.419(5) . ?
C15 C16 1.419(5) 5_467 ?
N2 C1 1.288(6) . ?
C2 C6 1.401(5) . ?
C2 C3 1.401(6) . ?
C2 C1 1.467(6) . ?
C20 C16 1.454(6) . ?
C23 C24 1.374(7) . ?
C23 C28 1.384(7) . ?
C23 C21 1.514(7) . ?
C6 C2 1.401(5) 5_467 ?
C3 C4 1.374(6) . ?
C5 C4 1.523(9) . ?
C4 C3 1.374(6) 5_467 ?
C24 C25 1.381(11) . ?
C27 C26 1.349(12) . ?
C27 C28 1.387(8) . ?
C25 C26 1.328(12) . ?

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
N3 O5 Cu2 124.0(4) . . ?
N4 O7 Cu2 116.4(3) . . ?
N4 O6 Cu1 124.4(4) . . ?
N3 O4 Cu1 119.8(4) . . ?
O4 N3 O5 128.1(5) . . ?
O7 N4 O6 127.1(5) . . ?
C18 C17 C16 122.9(5) . . ?
C8 C7 N2 108.4(4) . . ?
C8 C7 C9 117.0(5) . . ?
N2 C7 C9 112.3(4) . . ?
C17 C18 C17 117.9(6) 5_467 . ?
C17 C18 C19 121.1(3) 5_467 . ?
C17 C18 C19 121.1(3) . . ?
C9 C14 C13 122.0(8) . . ?
C14 C9 C10 116.0(6) . . ?
C14 C9 C7 120.1(5) . . ?
C10 C9 C7 123.9(6) . . ?
C9 C10 C11 121.8(8) . . ?
C12 C13 C14 119.7(10) . . ?
C12 C11 C10 118.6(9) . . ?
C11 C12 C13 121.8(10) . . ?
O3 Cu1 O6 92.69(14) . . ?
O3 Cu1 O1 78.25(12) . . ?
O6 Cu1 O1 166.92(14) . . ?
O3 Cu1 N1 162.77(12) . . ?
O6 Cu1 N1 95.23(15) . . ?
O1 Cu1 N1 91.18(13) . . ?
O3 Cu1 O4 97.77(10) . . ?
O6 Cu1 O4 104.46(17) . . ?
O1 Cu1 O4 86.27(12) . . ?
N1 Cu1 O4 95.04(14) . . ?
O3 Cu1 Cu1 38.17(9) . 5_467 ?
O6 Cu1 Cu1 130.22(12) . 5_467 ?
O1 Cu1 Cu1 40.08(9) . 5_467 ?
N1 Cu1 Cu1 129.88(11) . 5_467 ?
O4 Cu1 Cu1 92.74(11) . 5_467 ?
O3 Cu2 O5 93.63(14) . . ?
O3 Cu2 N2 165.47(13) . . ?
O5 Cu2 N2 95.14(14) . . ?
O3 Cu2 O2 78.62(12) . . ?
O5 Cu2 O2 169.41(14) . . ?
N2 Cu2 O2 91.09(14) . . ?
O3 Cu2 O7 97.02(10) . . ?
O5 Cu2 O7 102.34(17) . . ?
N2 Cu2 O7 92.41(15) . . ?
O2 Cu2 O7 85.91(11) . . ?
O3 Cu2 Cu2 37.95(9) . 5_467 ?
O5 Cu2 Cu2 131.20(11) . 5_467 ?
N2 Cu2 Cu2 130.95(10) . 5_467 ?
O2 Cu2 Cu2 40.67(9) . 5_467 ?
O7 Cu2 Cu2 92.09(11) . 5_467 ?
C15 O1 Cu1 130.08(9) . 5_467 ?
C15 O1 Cu1 130.08(9) . . ?
Cu1 O1 Cu1 99.84(17) 5_467 . ?
Cu2 O3 Cu2 104.09(17) 5_467 . ?
Cu2 O3 Cu1 113.39(2) 5_467 . ?
Cu2 O3 Cu1 111.29(2) . . ?
Cu2 O3 Cu1 111.29(2) 5_467 5_467 ?
Cu2 O3 Cu1 113.39(2) . 5_467 ?
Cu1 O3 Cu1 103.66(17) . 5_467 ?
C6 O2 Cu2 130.67(9) . . ?
C6 O2 Cu2 130.67(9) . 5_467 ?
Cu2 O2 Cu2 98.66(17) . 5_467 ?
C20 N1 C21 116.8(4) . . ?
C20 N1 Cu1 124.3(3) . . ?
C21 N1 Cu1 118.9(3) . . ?
O1 C15 C16 120.7(3) . . ?
O1 C15 C16 120.7(3) . 5_467 ?
C16 C15 C16 118.6(5) . 5_467 ?
C1 N2 C7 117.3(4) . . ?
C1 N2 Cu2 124.7(3) . . ?
C7 N2 Cu2 118.0(3) . . ?
C6 C2 C3 119.5(4) . . ?
C6 C2 C1 124.2(4) . . ?
C3 C2 C1 116.2(4) . . ?
N1 C20 C16 127.7(4) . . ?
C24 C23 C28 116.9(5) . . ?
C24 C23 C21 122.5(5) . . ?
C28 C23 C21 120.4(4) . . ?
O2 C6 C2 120.7(3) . . ?
O2 C6 C2 120.7(3) . 5_467 ?
C2 C6 C2 118.6(5) . 5_467 ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C20 116.8(4) . . ?
C15 C16 C20 124.3(4) . . ?
N2 C1 C2 127.8(4) . . ?
C4 C3 C2 122.3(4) . . ?
N1 C21 C22 112.1(4) . . ?
N1 C21 C23 110.3(4) . . ?
C22 C21 C23 115.7(4) . . ?
C3 C4 C3 117.7(6) 5_467 . ?
C3 C4 C5 121.2(3) 5_467 . ?
C3 C4 C5 121.2(3) . . ?
C23 C24 C25 120.9(7) . . ?
C26 C27 C28 119.5(8) . . ?
C26 C25 C24 120.7(7) . . ?
C23 C28 C27 121.1(6) . . ?
C25 C26 C27 120.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.83
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 970650'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H56 Cu4 N6 O11'
_chemical_formula_weight         1219.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.7994(6)
_cell_length_b                   14.7994(6)
_cell_length_c                   23.9708(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5250.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      22.93

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64671
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.21
_reflns_number_total             5258
_reflns_number_gt                4521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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 > 2sigma(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)+(0.0471P)²+2.2613P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5258
_refine_ls_number_parameters     347
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.068
_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
Cu1 Cu 0.92253(3) 0.05016(3) 0.029351(18) 0.02590(12) Uani 1 1 d . A .
O1 O 0.92579(17) -0.07421(17) 0.0000 0.0271(8) Uani 1 2 d S . .
C1 C 0.6542(3) -0.3458(3) 0.0000 0.073(3) Uani 1 2 d S . .
H1A H 0.6627 -0.3849 0.0315 0.110 Uiso 0.50 1 calc PR . .
H1B H 0.6582 -0.3804 -0.0338 0.110 Uiso 0.50 1 calc PR . .
H1C H 0.5957 -0.3179 0.0023 0.110 Uiso 0.50 1 calc PR . .
C2 C 0.7274(3) -0.2726(3) 0.0000 0.0422(16) Uani 1 2 d S . .
C3 C 0.7068(3) -0.1833(3) 0.01039(16) 0.0365(10) Uani 1 1 d . . .
H3 H 0.6467 -0.1680 0.0168 0.044 Uiso 1 1 calc R . .
C4 C 0.7715(3) -0.1147(3) 0.01171(14) 0.0288(9) Uani 1 1 d . . .
C5 C 0.8624(2) -0.1376(2) 0.0000 0.0272(12) Uani 1 2 d S . .
C6 C 0.7414(3) -0.0247(3) 0.02657(15) 0.0299(9) Uani 1 1 d . . .
H6 H 0.6792 -0.0165 0.0290 0.036 Uiso 1 1 calc R . .
N1 N 0.7899(2) 0.0450(2) 0.03674(13) 0.0289(7) Uani 1 1 d . . .
C7 C 0.7396(3) 0.1295(3) 0.05418(16) 0.0307(8) Uani 1 1 d . . .
H7 H 0.7861 0.1723 0.0665 0.037 Uiso 1 1 calc R . .
C8 C 0.6808(3) 0.1124(3) 0.10451(18) 0.0500(12) Uani 1 1 d . . .
H8A H 0.6321 0.0728 0.0944 0.075 Uiso 1 1 calc R . .
H8B H 0.6566 0.1686 0.1177 0.075 Uiso 1 1 calc R . .
H8C H 0.7162 0.0848 0.1334 0.075 Uiso 1 1 calc R . .
C9 C 0.6946(3) 0.1728(3) 0.00390(16) 0.0293(9) Uani 1 1 d . . .
C10 C 0.7470(3) 0.1962(3) -0.04227(15) 0.0332(9) Uani 1 1 d . . .
H10 H 0.8077 0.1802 -0.0434 0.040 Uiso 1 1 calc R . .
C11 C 0.7091(3) 0.2428(3) -0.08642(18) 0.0426(11) Uani 1 1 d . . .
H11 H 0.7439 0.2585 -0.1173 0.051 Uiso 1 1 calc R . .
C12 C 0.6175(3) 0.2661(3) -0.08391(19) 0.0483(12) Uani 1 1 d . . .
H12 H 0.5915 0.2985 -0.1130 0.058 Uiso 1 1 calc R . .
C13 C 0.5661(3) 0.2417(3) -0.03906(18) 0.0454(11) Uani 1 1 d . . .
H13 H 0.5049 0.2562 -0.0383 0.054 Uiso 1 1 calc R . .
C14 C 0.6038(3) 0.1963(3) 0.00459(18) 0.0361(10) Uani 1 1 d . . .
H14 H 0.5684 0.1809 0.0352 0.043 Uiso 1 1 calc R . .
Cu2 Cu 1.13008(3) 0.06881(3) 0.056633(17) 0.02495(12) Uani 1 1 d . . .
O2 O 1.16166(16) 0.16166(16) 0.0000 0.0257(8) Uani 1 2 d S A .
C15 C 1.2239(3) 0.2239(3) 0.0000 0.0260(12) Uani 1 2 d S . .
C16 C 1.2882(2) 0.2282(3) 0.04332(14) 0.0261(8) Uani 1 1 d . A .
C17 C 1.3550(3) 0.2972(3) 0.04198(15) 0.0309(9) Uani 1 1 d . . .
H17 H 1.3970 0.2998 0.0708 0.037 Uiso 1 1 calc R A .
C18 C 1.3600(3) 0.3600(3) 0.0000 0.0331(13) Uani 1 2 d S A .
C19 C 1.4331(3) 0.4331(3) 0.0000 0.0410(14) Uani 1 2 d S . .
H19A H 1.4062 0.4905 -0.0084 0.062 Uiso 0.50 1 calc PR A .
H19B H 1.4778 0.4189 -0.0277 0.062 Uiso 0.50 1 calc PR . .
H19C H 1.4610 0.4356 0.0361 0.062 Uiso 0.50 1 calc PR . .
C20 C 1.2913(3) 0.1661(3) 0.09018(15) 0.0308(9) Uani 1 1 d . . .
H20 H 1.3394 0.1734 0.1147 0.037 Uiso 1 1 calc R A .
N2 N 1.2353(2) 0.1022(2) 0.10174(12) 0.0270(7) Uani 1 1 d . A .
C21 C 1.2541(3) 0.0500(3) 0.15419(15) 0.0345(9) Uani 1 1 d . . .
H21 H 1.2092 0.0014 0.1556 0.041 Uiso 1 1 calc R A .
C22 C 1.2371(4) 0.1082(4) 0.20440(17) 0.0575(14) Uani 1 1 d . A .
H22A H 1.2789 0.1578 0.2045 0.086 Uiso 1 1 calc R . .
H22B H 1.2452 0.0730 0.2377 0.086 Uiso 1 1 calc R . .
H22C H 1.1765 0.1311 0.2031 0.086 Uiso 1 1 calc R . .
C23 C 1.3457(3) 0.0044(3) 0.15219(18) 0.0389(10) Uani 1 1 d . A .
C24 C 1.4154(4) 0.0290(4) 0.1872(2) 0.0706(17) Uani 1 1 d . . .
H24 H 1.4075 0.0764 0.2122 0.085 Uiso 1 1 calc R A .
C25 C 1.4979(4) -0.0168(4) 0.1853(3) 0.0755(17) Uani 1 1 d . A .
H25 H 1.5445 -0.0012 0.2095 0.091 Uiso 1 1 calc R . .
C26 C 1.5094(4) -0.0860(4) 0.1468(3) 0.0649(16) Uani 1 1 d . . .
H26 H 1.5633 -0.1182 0.1457 0.078 Uiso 1 1 calc R A .
C27 C 1.4432(4) -0.1060(4) 0.1116(2) 0.0716(17) Uani 1 1 d . A .
H27 H 1.4523 -0.1504 0.0848 0.086 Uiso 1 1 calc R . .
C28 C 1.3607(4) -0.0617(3) 0.1141(2) 0.0590(14) Uani 1 1 d . . .
H28 H 1.3151 -0.0776 0.0892 0.071 Uiso 1 1 calc R A .
O3 O 1.04298(16) 0.04298(16) 0.0000 0.0237(8) Uani 1 2 d S A .
O4 O 0.95871(19) -0.0098(2) 0.11326(10) 0.0367(6) Uani 1 1 d . A .
O5 O 1.10329(18) -0.04463(18) 0.09462(11) 0.0328(6) Uani 1 1 d . A .
C29 C 1.0228(3) -0.0627(3) 0.11218(15) 0.0347(9) Uani 1 1 d . . .
C30 C 1.0076(3) -0.1594(3) 0.13080(19) 0.0465(12) Uani 1 1 d . A .
H30A H 0.9737 -0.1597 0.1649 0.070 Uiso 1 1 calc R . .
H30B H 1.0649 -0.1882 0.1368 0.070 Uiso 1 1 calc R . .
H30C H 0.9748 -0.1915 0.1025 0.070 Uiso 1 1 calc R . .
O1A O 0.9331(2) 0.1767(2) 0.04879(19) 0.0744(12) Uani 1 1 d D . .
N1A N 1.0051(5) 0.1813(5) 0.0820(3) 0.0377(19) Uiso 0.541(10) 1 d PD A 1
O2A O 1.0142(4) 0.2557(4) 0.1089(2) 0.047(2) Uiso 0.541(10) 1 d PD A 1
N1B N 0.9918(6) 0.2312(9) 0.0659(5) 0.081(4) Uiso 0.459(10) 1 d PD A 2
O2B O 1.0453(5) 0.1869(5) 0.0967(3) 0.044(2) Uiso 0.459(10) 1 d PD A 2


_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 O3 1.919(2) . ?
Cu1 O1A 1.937(3) . ?
Cu1 O1 1.971(2) . ?
Cu1 N1 1.973(3) . ?
Cu1 O4 2.263(3) . ?
Cu1 Cu1 3.0192(9) 7_645 ?
O1 C5 1.328(6) . ?
O1 Cu1 1.971(2) 7_645 ?
C1 C2 1.532(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.379(5) 7_645 ?
C2 C3 1.379(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(5) . ?
C4 C6 1.450(5) . ?
C5 C4 1.415(5) 7_645 ?
C6 N1 1.280(5) . ?
C6 H6 0.9300 . ?
N1 C7 1.514(5) . ?
C7 C8 1.509(6) . ?
C7 C9 1.519(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.388(6) . ?
C9 C10 1.394(5) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
Cu2 O3 1.911(2) . ?
Cu2 O5 1.951(3) . ?
Cu2 N2 1.959(3) . ?
Cu2 O2 1.987(2) . ?
Cu2 O2B 2.356(7) . ?
Cu2 Cu2 3.0027(8) 7_645 ?
O2 C15 1.303(6) . ?
O2 Cu2 1.987(2) 7_645 ?
C15 C16 1.410(4) 7_645 ?
C15 C16 1.410(4) . ?
C16 C17 1.420(5) . ?
C16 C20 1.452(5) . ?
C17 C18 1.372(5) . ?
C17 H17 0.9300 . ?
C18 C17 1.372(5) 7_645 ?
C18 C19 1.529(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.289(5) . ?
C20 H20 0.9300 . ?
N2 C21 1.502(5) . ?
C21 C22 1.501(6) . ?
C21 C23 1.515(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.358(6) . ?
C23 C24 1.379(7) . ?
C24 C25 1.397(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.326(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O3 Cu2 1.911(2) 7_645 ?
O3 Cu1 1.919(2) 7_645 ?
O4 C29 1.230(5) . ?
O5 C29 1.292(5) . ?
C29 C30 1.516(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1A N1B 1.254(9) . ?
O1A N1A 1.332(7) . ?
N1A O2A 1.283(7) . ?
N1B O2B 1.266(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1A 93.84(13) . . ?
O3 Cu1 O1 78.16(11) . . ?
O1A Cu1 O1 170.81(15) . . ?
O3 Cu1 N1 162.76(11) . . ?
O1A Cu1 N1 95.51(13) . . ?
O1 Cu1 N1 91.15(12) . . ?
O3 Cu1 O4 94.84(7) . . ?
O1A Cu1 O4 98.43(15) . . ?
O1 Cu1 O4 86.86(8) . . ?
N1 Cu1 O4 98.07(11) . . ?
O3 Cu1 Cu1 38.14(8) . 7_645 ?
O1A Cu1 Cu1 131.83(11) . 7_645 ?
O1 Cu1 Cu1 40.02(8) . 7_645 ?
N1 Cu1 Cu1 129.80(9) . 7_645 ?
O4 Cu1 Cu1 91.19(7) . 7_645 ?
C5 O1 Cu1 130.02(8) . 7_645 ?
C5 O1 Cu1 130.02(8) . . ?
Cu1 O1 Cu1 99.97(16) 7_645 . ?
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 . . ?
C3 C2 C3 117.2(5) 7_645 . ?
C3 C2 C1 121.4(3) 7_645 . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C4 123.3(4) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C6 117.5(4) . . ?
C5 C4 C6 124.2(3) . . ?
O1 C5 C4 120.2(2) . 7_645 ?
O1 C5 C4 120.2(2) . . ?
C4 C5 C4 119.7(5) 7_645 . ?
N1 C6 C4 127.9(3) . . ?
N1 C6 H6 116.0 . . ?
C4 C6 H6 116.0 . . ?
C6 N1 C7 116.3(3) . . ?
C6 N1 Cu1 124.9(3) . . ?
C7 N1 Cu1 118.8(2) . . ?
C8 C7 N1 111.4(3) . . ?
C8 C7 C9 116.9(3) . . ?
N1 C7 C9 110.2(3) . . ?
C8 C7 H7 105.8 . . ?
N1 C7 H7 105.8 . . ?
C9 C7 H7 105.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.0(4) . . ?
C14 C9 C7 121.4(4) . . ?
C10 C9 C7 119.4(3) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O3 Cu2 O5 91.28(11) . . ?
O3 Cu2 N2 168.20(11) . . ?
O5 Cu2 N2 96.94(11) . . ?
O3 Cu2 O2 79.14(10) . . ?
O5 Cu2 O2 164.11(9) . . ?
N2 Cu2 O2 90.91(12) . . ?
O3 Cu2 O2B 94.51(19) . . ?
O5 Cu2 O2B 109.86(19) . . ?
N2 Cu2 O2B 90.7(2) . . ?
O2 Cu2 O2B 83.74(16) . . ?
O3 Cu2 Cu2 38.21(8) . 7_645 ?
O5 Cu2 Cu2 128.36(8) . 7_645 ?
N2 Cu2 Cu2 131.53(9) . 7_645 ?
O2 Cu2 Cu2 40.94(8) . 7_645 ?
O2B Cu2 Cu2 89.07(17) . 7_645 ?
C15 O2 Cu2 130.94(7) . 7_645 ?
C15 O2 Cu2 130.94(7) . . ?
Cu2 O2 Cu2 98.13(15) 7_645 . ?
O2 C15 C16 120.6(2) . 7_645 ?
O2 C15 C16 120.6(2) . . ?
C16 C15 C16 118.8(5) 7_645 . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 C20 124.2(4) . . ?
C17 C16 C20 116.8(3) . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C17 117.7(5) 7_645 . ?
C17 C18 C19 121.2(3) 7_645 . ?
C17 C18 C19 121.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C16 127.7(4) . . ?
N2 C20 H20 116.2 . . ?
C16 C20 H20 116.2 . . ?
C20 N2 C21 116.0(3) . . ?
C20 N2 Cu2 125.3(3) . . ?
C21 N2 Cu2 118.7(2) . . ?
C22 C21 N2 110.2(3) . . ?
C22 C21 C23 115.5(4) . . ?
N2 C21 C23 111.6(3) . . ?
C22 C21 H21 106.3 . . ?
N2 C21 H21 106.3 . . ?
C23 C21 H21 106.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.5(5) . . ?
C28 C23 C21 119.3(4) . . ?
C24 C23 C21 122.2(4) . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.9(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
Cu2 O3 Cu2 103.58(16) . 7_645 ?
Cu2 O3 Cu1 114.138(18) . 7_645 ?
Cu2 O3 Cu1 110.796(19) 7_645 7_645 ?
Cu2 O3 Cu1 110.796(19) . . ?
Cu2 O3 Cu1 114.138(18) 7_645 . ?
Cu1 O3 Cu1 103.72(16) 7_645 . ?
C29 O4 Cu1 114.4(2) . . ?
C29 O5 Cu2 121.2(3) . . ?
O4 C29 O5 125.9(4) . . ?
O4 C29 C30 118.7(4) . . ?
O5 C29 C30 115.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1B O1A N1A 38.5(5) . . ?
N1B O1A Cu1 139.1(6) . . ?
N1A O1A Cu1 104.9(4) . . ?
O2A N1A O1A 115.4(7) . . ?
O1A N1B O2B 106.9(11) . . ?
N1B O2B Cu2 118.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.21
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.070

