# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1-L_CCDC_1404914
_database_code_depnum_ccdc_archive 'CCDC 1404914'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C38H30Cu3N4O15,C4H8O,6.25(H2O)
_chemical_formula_sum            'C42 H52.50 Cu3 N4 O22.25'
_chemical_formula_weight         1160.00
_chemical_absolute_configuration rm
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.125 0.500 52 4 ' '
2 0.802 0.308 0.168 235 61 ' '
3 0.198 0.308 0.832 235 61 ' '
4 0.500 0.375 0.500 52 4 ' '
5 0.302 0.808 0.168 235 61 ' '
6 0.698 0.808 0.832 235 61 ' '
_platon_squeeze_details          
;
The contributions of some six water molecules  were removed 
   from the formula unit by the SQUEEZE process
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.7929(8)
_cell_length_b                   12.4871(7)
_cell_length_c                   19.5025(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.329(4)
_cell_angle_gamma                90.00
_cell_volume                     5022.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      4.1090
_cell_measurement_theta_max      75.1730

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2390
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48726
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         10089
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9300
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         67.48
_reflns_number_total             6627
_reflns_number_gt                5485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0700P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_number_reflns         6627
_refine_ls_number_parameters     594
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30278(4) 0.23703(8) 0.18793(5) 0.0330(2) Uani 1 1 d . . .
Cu2 Cu 0.39069(4) 0.37236(8) 0.14997(5) 0.0340(2) Uani 1 1 d . . .
Cu3 Cu 0.51996(4) 0.83561(8) 0.43707(5) 0.0330(2) Uani 1 1 d . . .
O2 O 0.4611(2) 0.7177(4) 0.4095(2) 0.0461(13) Uani 1 1 d . . .
O6 O 0.0567(2) 0.4332(4) 0.5792(2) 0.0405(11) Uani 1 1 d . . .
O14 O 0.4531(2) 0.2688(5) 0.1955(2) 0.0452(13) Uani 1 1 d . . .
O4 O 0.3770(2) 0.4362(4) 0.2408(3) 0.0440(12) Uani 1 1 d . . .
O3 O 0.3090(2) 0.3150(4) 0.2748(2) 0.0423(12) Uani 1 1 d . . .
O7 O 0.0779(2) 0.4517(4) 0.4695(2) 0.0397(11) Uani 1 1 d . . .
N4 N 0.5561(2) 0.8278(6) 0.3410(3) 0.0409(13) Uani 1 1 d . . .
O1 O 0.41918(19) 0.7315(4) 0.5102(2) 0.0382(11) Uani 1 1 d . . .
O9 O 0.61821(19) 0.2781(4) -0.0677(2) 0.0415(11) Uani 1 1 d . . .
O11 O 0.8177(2) -0.0412(5) 0.1080(3) 0.0482(13) Uani 1 1 d . . .
O13 O 0.3796(2) 0.1494(4) 0.2216(3) 0.0518(14) Uani 1 1 d . . .
O10 O 0.7438(2) -0.1493(4) 0.1488(2) 0.0462(13) Uani 1 1 d . . .
O1W O 0.2351(3) 0.1146(5) 0.2105(4) 0.084(2) Uani 1 1 d . . .
N1 N 0.1927(2) 0.5594(5) 0.5124(3) 0.0415(14) Uani 1 1 d . . .
O8 O 0.6987(2) 0.1734(5) -0.0970(2) 0.0494(13) Uani 1 1 d . . .
O5 O 0.2194(2) 0.3838(5) 0.5064(3) 0.0594(14) Uani 1 1 d . . .
N2 N 0.5456(3) 0.1072(6) 0.2040(3) 0.0482(16) Uani 1 1 d . . .
C28 C 0.4368(3) 0.1794(6) 0.2160(3) 0.0375(16) Uani 1 1 d . . .
C16 C 0.6566(3) 0.1350(6) 0.0077(3) 0.0390(17) Uani 1 1 d . . .
N3 N 0.4685(3) 0.4635(6) 0.1161(3) 0.0547(17) Uani 1 1 d . . .
C1 C 0.4209(3) 0.6912(6) 0.4506(4) 0.0407(17) Uani 1 1 d . . .
C5 C 0.2860(3) 0.4434(6) 0.3874(4) 0.0429(17) Uani 1 1 d . . .
H5A H 0.2583 0.3857 0.3763 0.052 Uiso 1 1 calc R . .
C20 C 0.6006(3) 0.0807(7) 0.1030(4) 0.0459(19) Uani 1 1 d . . .
C14 C 0.0891(3) 0.4683(6) 0.5345(4) 0.0375(16) Uani 1 1 d . . .
C21 C 0.6025(3) 0.1417(7) 0.0429(4) 0.0442(18) Uani 1 1 d . . .
H21A H 0.5680 0.1861 0.0267 0.053 Uiso 1 1 calc R . .
C23 C 0.5410(3) 0.0813(7) 0.1384(4) 0.049(2) Uani 1 1 d . . .
C15 C 0.6564(3) 0.2011(6) -0.0567(4) 0.0410(17) Uani 1 1 d . . .
O12 O 0.4871(3) 0.0545(6) 0.1057(3) 0.0694(18) Uani 1 1 d . . .
C27 C 0.4901(3) 0.1014(8) 0.2434(4) 0.052(2) Uani 1 1 d . . .
H27A H 0.4729 0.0283 0.2421 0.063 Uiso 1 1 calc R . .
C6 C 0.2782(3) 0.5062(7) 0.4449(4) 0.0432(18) Uani 1 1 d . . .
C7 C 0.3221(3) 0.5856(7) 0.4636(4) 0.0435(18) Uani 1 1 d . . .
H7A H 0.3176 0.6272 0.5023 0.052 Uiso 1 1 calc R . .
C3 C 0.3788(3) 0.5482(6) 0.3667(4) 0.0422(17) Uani 1 1 d . . .
H3A H 0.4115 0.5639 0.3399 0.051 Uiso 1 1 calc R . .
C8 C 0.3423(3) 0.3987(6) 0.2826(3) 0.0366(17) Uani 1 1 d . . .
C18 C 0.7060(3) 0.0075(7) 0.0906(4) 0.0434(18) Uani 1 1 d . . .
C4 C 0.3349(3) 0.4656(6) 0.3461(3) 0.0389(16) Uani 1 1 d . . .
C19 C 0.6506(3) 0.0137(7) 0.1241(4) 0.052(2) Uani 1 1 d . . .
H19A H 0.6480 -0.0298 0.1624 0.062 Uiso 1 1 calc R . .
C9 C 0.2268(3) 0.4772(7) 0.4904(4) 0.0439(18) Uani 1 1 d . . .
C22 C 0.7601(3) -0.0668(7) 0.1180(4) 0.0425(17) Uani 1 1 d . . .
C17 C 0.7079(3) 0.0713(7) 0.0314(4) 0.0451(19) Uani 1 1 d . . .
H17A H 0.7443 0.0700 0.0083 0.054 Uiso 1 1 calc R . .
C13 C 0.1475(3) 0.5378(6) 0.5621(4) 0.0458(19) Uani 1 1 d . . .
H13A H 0.1707 0.5044 0.6035 0.055 Uiso 1 1 calc R . .
C2 C 0.3742(3) 0.6062(6) 0.4255(4) 0.0398(16) Uani 1 1 d . . .
C38 C 0.6189(3) 0.8198(8) 0.3383(4) 0.060(2) Uani 1 1 d . . .
H38A H 0.6473 0.8249 0.3791 0.072 Uiso 1 1 calc R . .
C24 C 0.6029(3) 0.1556(9) 0.2473(4) 0.068(3) Uani 1 1 d . . .
H24A H 0.6429 0.1213 0.2385 0.082 Uiso 1 1 calc R . .
H24B H 0.6058 0.2318 0.2387 0.082 Uiso 1 1 calc R . .
C10 C 0.1908(4) 0.6713(7) 0.4898(5) 0.062(2) Uani 1 1 d . . .
H10A H 0.1904 0.6764 0.4401 0.074 Uiso 1 1 calc R . .
H10B H 0.2276 0.7110 0.5125 0.074 Uiso 1 1 calc R . .
C36 C 0.6018(4) 0.7973(9) 0.2160(5) 0.073(3) Uani 1 1 d . . .
H36A H 0.6174 0.7858 0.1740 0.088 Uiso 1 1 calc R . .
C34 C 0.5157(4) 0.8201(8) 0.2824(4) 0.060(2) Uani 1 1 d . . .
H34A H 0.4713 0.8234 0.2846 0.073 Uiso 1 1 calc R . .
C26 C 0.5196(4) 0.1300(10) 0.3177(4) 0.073(3) Uani 1 1 d . . .
H26A H 0.5032 0.1985 0.3313 0.088 Uiso 1 1 calc R . .
H26B H 0.5086 0.0758 0.3499 0.088 Uiso 1 1 calc R . .
C12 C 0.1262(4) 0.6484(8) 0.5795(6) 0.080(3) Uani 1 1 d . . .
H12A H 0.1554 0.6792 0.6171 0.096 Uiso 1 1 calc R . .
H12B H 0.0826 0.6475 0.5923 0.096 Uiso 1 1 calc R . .
C37 C 0.6442(4) 0.8041(9) 0.2759(5) 0.078(3) Uani 1 1 d . . .
H37A H 0.6887 0.7983 0.2751 0.094 Uiso 1 1 calc R . .
C29 C 0.5176(4) 0.4068(10) 0.0962(5) 0.079(3) Uani 1 1 d . . .
H29A H 0.5160 0.3326 0.0996 0.094 Uiso 1 1 calc R . .
C11 C 0.1286(4) 0.7115(9) 0.5113(6) 0.084(3) Uani 1 1 d . . .
H11A H 0.0919 0.6944 0.4772 0.100 Uiso 1 1 calc R . .
H11B H 0.1300 0.7882 0.5193 0.100 Uiso 1 1 calc R . .
C30 C 0.5714(5) 0.4527(15) 0.0706(7) 0.112(5) Uani 1 1 d . . .
H30A H 0.6043 0.4102 0.0571 0.134 Uiso 1 1 calc R . .
C35 C 0.5368(5) 0.8075(9) 0.2185(4) 0.072(3) Uani 1 1 d . . .
H35A H 0.5075 0.8061 0.1782 0.086 Uiso 1 1 calc R . .
O15 O 0.6500(5) 0.5232(11) 0.2906(5) 0.157(5) Uani 1 1 d G . .
C33 C 0.4705(5) 0.5691(10) 0.1097(6) 0.096(4) Uani 1 1 d . . .
H33A H 0.4379 0.6105 0.1248 0.115 Uiso 1 1 calc R . .
C32 C 0.5221(8) 0.6212(13) 0.0796(8) 0.149(7) Uani 1 1 d . . .
H32A H 0.5197 0.6940 0.0697 0.179 Uiso 1 1 calc R . .
C25 C 0.5896(5) 0.1350(18) 0.3180(6) 0.160(9) Uani 1 1 d . . .
H25A H 0.6092 0.0678 0.3345 0.192 Uiso 1 1 calc R . .
H25B H 0.6077 0.1918 0.3484 0.192 Uiso 1 1 calc R . .
O2W O 0.5000 -0.1075(15) 0.0000 0.097(7) Uani 0.25 2 d SP . .
C41 C 0.5449(10) 0.494(3) 0.3140(15) 0.247(17) Uani 1 1 d . . .
H41A H 0.5145 0.4354 0.3050 0.296 Uiso 1 1 calc R . .
H41B H 0.5205 0.5596 0.3178 0.296 Uiso 1 1 calc R . .
C42 C 0.5823(9) 0.503(2) 0.2607(13) 0.221(13) Uani 1 1 d . . .
H42A H 0.5666 0.5614 0.2303 0.265 Uiso 1 1 calc R . .
H42B H 0.5797 0.4373 0.2339 0.265 Uiso 1 1 calc R . .
C39 C 0.6540(10) 0.509(2) 0.3601(8) 0.234(13) Uani 1 1 d . . .
H39A H 0.6672 0.5755 0.3839 0.281 Uiso 1 1 calc R . .
H39B H 0.6856 0.4544 0.3752 0.281 Uiso 1 1 calc R . .
C40 C 0.5865(11) 0.476(2) 0.3761(9) 0.219(13) Uani 1 1 d . . .
H40A H 0.5861 0.4005 0.3889 0.263 Uiso 1 1 calc R . .
H40B H 0.5734 0.5181 0.4136 0.263 Uiso 1 1 calc R . .
C31 C 0.5738(7) 0.5640(14) 0.0660(8) 0.129(6) Uani 1 1 d . . .
H31A H 0.6104 0.5981 0.0538 0.155 Uiso 1 1 calc R . .


_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 O8 1.940(5) 2_655 ?
Cu1 O3 1.945(5) . ?
Cu1 O10 1.965(5) 3_455 ?
Cu1 O13 1.978(5) . ?
Cu1 O1W 2.160(6) . ?
Cu1 Cu2 2.6627(12) . ?
Cu2 O11 1.955(5) 3_455 ?
Cu2 O14 1.962(5) . ?
Cu2 O9 1.980(5) 2_655 ?
Cu2 O4 1.995(5) . ?
Cu2 N3 2.150(6) . ?
Cu3 O7 1.938(5) 3 ?
Cu3 O2 1.945(5) . ?
Cu3 O6 2.000(4) 4_556 ?
Cu3 O1 2.004(5) 2_656 ?
Cu3 N4 2.108(5) . ?
Cu3 Cu3 2.6898(17) 2_656 ?
O2 C1 1.273(7) . ?
O6 C14 1.248(8) . ?
O6 Cu3 2.000(4) 4_546 ?
O14 C28 1.247(9) . ?
O4 C8 1.247(8) . ?
O3 C8 1.252(8) . ?
O7 C14 1.277(8) . ?
O7 Cu3 1.938(5) 3_445 ?
N4 C38 1.317(8) . ?
N4 C34 1.333(9) . ?
O1 C1 1.270(8) . ?
O1 Cu3 2.004(5) 2_656 ?
O9 C15 1.248(8) . ?
O9 Cu2 1.980(5) 2_655 ?
O11 C22 1.278(8) . ?
O11 Cu2 1.955(5) 3_545 ?
O13 C28 1.265(8) . ?
O10 C22 1.260(9) . ?
O10 Cu1 1.965(5) 3_545 ?
N1 C9 1.349(10) . ?
N1 C13 1.458(8) . ?
N1 C10 1.464(11) . ?
O8 C15 1.297(8) . ?
O8 Cu1 1.940(5) 2_655 ?
O5 C9 1.223(10) . ?
N2 C23 1.311(10) . ?
N2 C27 1.468(8) . ?
N2 C24 1.497(10) . ?
C28 C27 1.519(9) . ?
C16 C17 1.362(9) . ?
C16 C21 1.394(8) . ?
C16 C15 1.504(9) . ?
N3 C33 1.326(13) . ?
N3 C29 1.340(11) . ?
C1 C2 1.480(9) . ?
C5 C6 1.394(10) . ?
C5 C4 1.404(9) . ?
C5 H5A 0.9300 . ?
C20 C19 1.359(10) . ?
C20 C21 1.401(10) . ?
C20 C23 1.494(9) . ?
C14 C13 1.532(8) . ?
C21 H21A 0.9300 . ?
C23 O12 1.262(9) . ?
C27 C26 1.542(11) . ?
C27 H27A 0.9800 . ?
C6 C7 1.366(10) . ?
C6 C9 1.517(9) . ?
C7 C2 1.415(9) . ?
C7 H7A 0.9300 . ?
C3 C2 1.370(10) . ?
C3 C4 1.402(10) . ?
C3 H3A 0.9300 . ?
C8 C4 1.517(9) . ?
C18 C19 1.397(9) . ?
C18 C17 1.408(10) . ?
C18 C22 1.502(9) . ?
C19 H19A 0.9300 . ?
C17 H17A 0.9300 . ?
C13 C12 1.502(12) . ?
C13 H13A 0.9800 . ?
C38 C37 1.399(11) . ?
C38 H38A 0.9300 . ?
C24 C25 1.462(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C10 C11 1.495(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C36 C35 1.365(12) . ?
C36 C37 1.373(12) . ?
C36 H36A 0.9300 . ?
C34 C35 1.382(11) . ?
C34 H34A 0.9300 . ?
C26 C25 1.455(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C12 C11 1.553(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C37 H37A 0.9300 . ?
C29 C30 1.403(13) . ?
C29 H29A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C30 C31 1.39(2) . ?
C30 H30A 0.9300 . ?
C35 H35A 0.9300 . ?
O15 C39 1.357(16) . ?
O15 C42 1.476(16) . ?
C33 C32 1.442(14) . ?
C33 H33A 0.9300 . ?
C32 C31 1.34(2) . ?
C32 H32A 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C41 C42 1.38(3) . ?
C41 C40 1.41(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 C40 1.54(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C31 H31A 0.9300 . ?

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
O8 Cu1 O3 173.4(2) 2_655 . ?
O8 Cu1 O10 90.3(2) 2_655 3_455 ?
O3 Cu1 O10 86.9(2) . 3_455 ?
O8 Cu1 O13 89.7(2) 2_655 . ?
O3 Cu1 O13 91.6(2) . . ?
O10 Cu1 O13 165.0(2) 3_455 . ?
O8 Cu1 O1W 87.8(2) 2_655 . ?
O3 Cu1 O1W 98.6(2) . . ?
O10 Cu1 O1W 101.6(2) 3_455 . ?
O13 Cu1 O1W 93.5(2) . . ?
O8 Cu1 Cu2 86.36(15) 2_655 . ?
O3 Cu1 Cu2 87.31(14) . . ?
O10 Cu1 Cu2 81.36(14) 3_455 . ?
O13 Cu1 Cu2 83.62(15) . . ?
O1W Cu1 Cu2 173.50(18) . . ?
O11 Cu2 O14 170.6(2) 3_455 . ?
O11 Cu2 O9 90.1(2) 3_455 2_655 ?
O14 Cu2 O9 87.9(2) . 2_655 ?
O11 Cu2 O4 87.7(2) 3_455 . ?
O14 Cu2 O4 91.3(2) . . ?
O9 Cu2 O4 161.41(19) 2_655 . ?
O11 Cu2 N3 98.8(2) 3_455 . ?
O14 Cu2 N3 90.4(2) . . ?
O9 Cu2 N3 93.5(2) 2_655 . ?
O4 Cu2 N3 105.0(2) . . ?
O11 Cu2 Cu1 86.72(16) 3_455 . ?
O14 Cu2 Cu1 83.90(15) . . ?
O9 Cu2 Cu1 81.46(13) 2_655 . ?
O4 Cu2 Cu1 79.98(14) . . ?
N3 Cu2 Cu1 172.6(2) . . ?
O7 Cu3 O2 177.0(2) 3 . ?
O7 Cu3 O6 92.6(2) 3 4_556 ?
O2 Cu3 O6 87.5(2) . 4_556 ?
O7 Cu3 O1 89.6(2) 3 2_656 ?
O2 Cu3 O1 89.1(2) . 2_656 ?
O6 Cu3 O1 156.23(17) 4_556 2_656 ?
O7 Cu3 N4 92.7(2) 3 . ?
O2 Cu3 N4 90.1(2) . . ?
O6 Cu3 N4 104.7(2) 4_556 . ?
O1 Cu3 N4 98.8(2) 2_656 . ?
O7 Cu3 Cu3 87.35(14) 3 2_656 ?
O2 Cu3 Cu3 89.75(14) . 2_656 ?
O6 Cu3 Cu3 79.19(13) 4_556 2_656 ?
O1 Cu3 Cu3 77.27(12) 2_656 2_656 ?
N4 Cu3 Cu3 176.08(17) . 2_656 ?
C1 O2 Cu3 117.6(4) . . ?
C14 O6 Cu3 126.4(4) . 4_546 ?
C28 O14 Cu2 123.0(4) . . ?
C8 O4 Cu2 126.2(5) . . ?
C8 O3 Cu1 119.8(4) . . ?
C14 O7 Cu3 118.2(4) . 3_445 ?
C38 N4 C34 118.7(6) . . ?
C38 N4 Cu3 120.4(5) . . ?
C34 N4 Cu3 120.6(4) . . ?
C1 O1 Cu3 129.5(4) . 2_656 ?
C15 O9 Cu2 126.0(4) . 2_655 ?
C22 O11 Cu2 119.4(5) . 3_545 ?
C28 O13 Cu1 122.5(5) . . ?
C22 O10 Cu1 125.7(4) . 3_545 ?
C9 N1 C13 118.8(6) . . ?
C9 N1 C10 128.7(6) . . ?
C13 N1 C10 112.4(6) . . ?
C15 O8 Cu1 120.8(5) . 2_655 ?
C23 N2 C27 122.3(7) . . ?
C23 N2 C24 127.2(6) . . ?
C27 N2 C24 110.3(6) . . ?
O14 C28 O13 126.0(6) . . ?
O14 C28 C27 118.1(6) . . ?
O13 C28 C27 115.6(7) . . ?
C17 C16 C21 120.9(6) . . ?
C17 C16 C15 121.5(6) . . ?
C21 C16 C15 117.6(6) . . ?
C33 N3 C29 117.6(8) . . ?
C33 N3 Cu2 126.1(7) . . ?
C29 N3 Cu2 116.2(7) . . ?
O1 C1 O2 124.8(6) . . ?
O1 C1 C2 119.5(6) . . ?
O2 C1 C2 115.7(6) . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 C23 120.7(7) . . ?
C21 C20 C23 119.8(6) . . ?
O6 C14 O7 126.2(6) . . ?
O6 C14 C13 115.2(6) . . ?
O7 C14 C13 118.6(5) . . ?
C16 C21 C20 119.3(6) . . ?
C16 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
O12 C23 N2 120.5(7) . . ?
O12 C23 C20 120.0(7) . . ?
N2 C23 C20 119.4(7) . . ?
O9 C15 O8 124.6(6) . . ?
O9 C15 C16 120.0(6) . . ?
O8 C15 C16 115.5(6) . . ?
N2 C27 C28 111.8(6) . . ?
N2 C27 C26 103.6(6) . . ?
C28 C27 C26 111.6(7) . . ?
N2 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 C9 120.9(6) . . ?
C5 C6 C9 119.9(6) . . ?
C6 C7 C2 121.5(7) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
O4 C8 O3 126.3(6) . . ?
O4 C8 C4 117.0(6) . . ?
O3 C8 C4 116.5(6) . . ?
C19 C18 C17 117.6(6) . . ?
C19 C18 C22 119.4(7) . . ?
C17 C18 C22 123.0(6) . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C8 120.6(6) . . ?
C5 C4 C8 121.1(6) . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
O5 C9 N1 123.7(6) . . ?
O5 C9 C6 119.9(7) . . ?
N1 C9 C6 116.4(7) . . ?
O10 C22 O11 126.2(7) . . ?
O10 C22 C18 116.1(6) . . ?
O11 C22 C18 117.7(7) . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
N1 C13 C12 102.4(6) . . ?
N1 C13 C14 114.8(5) . . ?
C12 C13 C14 110.9(6) . . ?
N1 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 123.0(6) . . ?
C7 C2 C1 118.0(6) . . ?
N4 C38 C37 121.9(8) . . ?
N4 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C25 C24 N2 103.2(7) . . ?
C25 C24 H24A 111.1 . . ?
N2 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
N2 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
N1 C10 C11 103.1(7) . . ?
N1 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
N1 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C35 C36 C37 119.7(8) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
N4 C34 C35 122.9(7) . . ?
N4 C34 H34A 118.5 . . ?
C35 C34 H34A 118.5 . . ?
C25 C26 C27 106.9(7) . . ?
C25 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C13 C12 C11 103.3(7) . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C36 C37 C38 118.5(8) . . ?
C36 C37 H37A 120.7 . . ?
C38 C37 H37A 120.7 . . ?
N3 C29 C30 124.0(12) . . ?
N3 C29 H29A 118.0 . . ?
C30 C29 H29A 118.0 . . ?
C10 C11 C12 101.2(8) . . ?
C10 C11 H11A 111.5 . . ?
C12 C11 H11A 111.5 . . ?
C10 C11 H11B 111.5 . . ?
C12 C11 H11B 111.5 . . ?
H11A C11 H11B 109.4 . . ?
C31 C30 C29 117.7(13) . . ?
C31 C30 H30A 121.1 . . ?
C29 C30 H30A 121.1 . . ?
C36 C35 C34 118.2(8) . . ?
C36 C35 H35A 120.9 . . ?
C34 C35 H35A 120.9 . . ?
C39 O15 C42 107.8(14) . . ?
N3 C33 C32 121.3(11) . . ?
N3 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C31 C32 C33 119.7(14) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C26 C25 C24 108.3(9) . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C42 C41 C40 108(2) . . ?
C42 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 O15 109(2) . . ?
C41 C42 H42A 110.0 . . ?
O15 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
O15 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O15 C39 C40 107.3(12) . . ?
O15 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O15 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C41 C40 C39 104.8(16) . . ?
C41 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C32 C31 C30 118.8(12) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.078
