# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bo674
_database_code_depnum_ccdc_archive 'CCDC 1439771'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H168 Cu12 N24 O84, 8(C2 H6 O), 40(H2 O)'
_chemical_formula_sum            'C160 H296 Cu12 N24 O132'
_chemical_formula_weight         5430.69

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42 21 2'

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

_cell_length_a                   33.227(2)
_cell_length_b                   33.227(2)
_cell_length_c                   24.546(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27100(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    45839
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11312
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            181177
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.01
_reflns_number_total             23864
_reflns_number_gt                17131
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1180P)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   0.066(13)
_refine_ls_number_reflns         23864
_refine_ls_number_parameters     1189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.26267(3) 0.46817(2) -0.07791(3) 0.0608(2) Uani 1 1 d . . .
Cu2 Cu 0.25995(3) 0.54589(3) -0.05745(4) 0.0713(3) Uani 1 1 d . . .
Cu3 Cu 0.19931(3) 0.68442(3) 0.36298(3) 0.0617(2) Uani 1 1 d . . .
Cu4 Cu 0.21557(3) 0.70396(3) 0.26124(3) 0.0593(2) Uani 1 1 d . . .
Cu5 Cu -0.02069(2) 0.74953(3) -0.08462(3) 0.0600(2) Uani 1 1 d . . .
Cu6 Cu 0.05601(2) 0.74438(3) -0.05919(3) 0.0655(2) Uani 1 1 d . . .
C1 C 0.1837(3) 0.5042(2) -0.0654(3) 0.068(2) Uani 1 1 d . . .
C2 C 0.1391(2) 0.5049(3) -0.0700(3) 0.076(2) Uani 1 1 d . . .
H2 H 0.1293 0.4769 -0.0633 0.091 Uiso 1 1 calc R . .
C3 C 0.1273(3) 0.5161(4) -0.1279(3) 0.105(3) Uani 1 1 d . . .
H3A H 0.0980 0.5147 -0.1316 0.158 Uiso 1 1 calc R . .
H3B H 0.1399 0.4973 -0.1535 0.158 Uiso 1 1 calc R . .
H3C H 0.1365 0.5435 -0.1358 0.158 Uiso 1 1 calc R . .
C4 C 0.1205(2) 0.5216(3) 0.0217(3) 0.078(2) Uani 1 1 d . . .
C5 C 0.1027(2) 0.5513(2) 0.0615(3) 0.0641(18) Uani 1 1 d . . .
C6 C 0.1190(2) 0.5536(2) 0.1146(3) 0.0649(18) Uani 1 1 d . . .
H6 H 0.1414 0.5374 0.1246 0.078 Uiso 1 1 calc R . .
C7 C 0.1024(2) 0.5791(2) 0.1508(3) 0.0641(18) Uani 1 1 d . . .
C8 C 0.0708(2) 0.6066(2) 0.1373(3) 0.072(2) Uani 1 1 d . . .
H8 H 0.0610 0.6260 0.1625 0.086 Uiso 1 1 calc R . .
C9 C 0.0552(2) 0.6033(2) 0.0841(3) 0.0633(17) Uani 1 1 d . . .
C10 C 0.0712(2) 0.5771(2) 0.0475(3) 0.0619(17) Uani 1 1 d . . .
H10 H 0.0607 0.5763 0.0116 0.074 Uiso 1 1 calc R . .
C11 C 0.1185(3) 0.5821(2) 0.2093(3) 0.070(2) Uani 1 1 d . . .
C12 C 0.2181(3) 0.5545(2) 0.2608(4) 0.092(3) Uani 1 1 d . . .
H12A H 0.2108 0.5265 0.2531 0.138 Uiso 1 1 calc R . .
H12B H 0.2329 0.5558 0.2952 0.138 Uiso 1 1 calc R . .
H12C H 0.2351 0.5648 0.2313 0.138 Uiso 1 1 calc R . .
C13 C 0.1795(3) 0.5803(2) 0.2650(3) 0.074(2) Uani 1 1 d . . .
H13 H 0.1615 0.5688 0.2937 0.089 Uiso 1 1 calc R . .
C14 C 0.1913(2) 0.6227(2) 0.2807(3) 0.0674(19) Uani 1 1 d . . .
C15 C 0.0205(2) 0.6296(2) 0.0654(3) 0.0644(18) Uani 1 1 d . . .
C16 C -0.0192(3) 0.7260(3) 0.1133(3) 0.078(2) Uani 1 1 d . . .
H16A H -0.0269 0.7131 0.1477 0.116 Uiso 1 1 calc R . .
H16B H -0.0408 0.7440 0.1014 0.116 Uiso 1 1 calc R . .
H16C H 0.0055 0.7415 0.1186 0.116 Uiso 1 1 calc R . .
C17 C -0.0122(2) 0.6940(2) 0.0705(3) 0.0666(18) Uani 1 1 d . . .
H17 H -0.0381 0.6789 0.0662 0.080 Uiso 1 1 calc R . .
C18 C -0.0024(2) 0.7123(2) 0.0158(3) 0.0611(17) Uani 1 1 d . . .
C19 C 0.2644(2) 0.4912(2) 0.0335(3) 0.0653(18) Uani 1 1 d . . .
C20 C 0.2620(2) 0.4830(2) 0.0942(3) 0.0695(19) Uani 1 1 d . . .
H20 H 0.2735 0.4557 0.1017 0.083 Uiso 1 1 calc R . .
C21 C 0.2196(3) 0.4835(3) 0.1116(3) 0.090(3) Uani 1 1 d . . .
H21A H 0.2171 0.4701 0.1469 0.135 Uiso 1 1 calc R . .
H21B H 0.2032 0.4693 0.0845 0.135 Uiso 1 1 calc R . .
H21C H 0.2104 0.5114 0.1147 0.135 Uiso 1 1 calc R . .
C22 C 0.3256(3) 0.5102(3) 0.1279(4) 0.079(2) Uani 1 1 d . . .
C23 C 0.3461(2) 0.5444(2) 0.1565(3) 0.0653(18) Uani 1 1 d . . .
C24 C 0.3823(3) 0.5573(3) 0.1372(3) 0.081(2) Uani 1 1 d . . .
H24 H 0.3928 0.5456 0.1049 0.097 Uiso 1 1 calc R . .
C25 C 0.4045(2) 0.5873(2) 0.1636(3) 0.072(2) Uani 1 1 d . . .
C26 C 0.3872(3) 0.6055(3) 0.2094(3) 0.080(2) Uani 1 1 d . . .
H26 H 0.4011 0.6267 0.2272 0.095 Uiso 1 1 calc R . .
C27 C 0.3500(2) 0.5932(2) 0.2294(3) 0.0684(19) Uani 1 1 d . . .
C28 C 0.3309(2) 0.5620(2) 0.2036(3) 0.072(2) Uani 1 1 d . . .
H28 H 0.3064 0.5521 0.2183 0.086 Uiso 1 1 calc R . .
C29 C 0.4449(3) 0.6026(3) 0.1423(4) 0.089(3) Uani 1 1 d . . .
C30 C 0.4968(4) 0.6018(3) 0.0095(4) 0.110(2) Uani 1 1 d . . .
H30A H 0.4812 0.5774 0.0018 0.165 Uiso 1 1 calc R . .
H30B H 0.5255 0.5961 0.0051 0.165 Uiso 1 1 calc R . .
H30C H 0.4888 0.6232 -0.0158 0.165 Uiso 1 1 calc R . .
C31 C 0.4883(4) 0.6160(3) 0.0704(4) 0.110(2) Uani 1 1 d . . .
H31 H 0.5104 0.6059 0.0944 0.132 Uiso 1 1 calc R . .
C32 C 0.4891(4) 0.6648(3) 0.0700(4) 0.110(2) Uani 1 1 d . . .
C33 C 0.3325(2) 0.6107(2) 0.2802(3) 0.0652(18) Uani 1 1 d . . .
C34 C 0.3453(3) 0.7066(3) 0.3498(5) 0.113(4) Uani 1 1 d . . .
H34A H 0.3719 0.7008 0.3652 0.169 Uiso 1 1 calc R . .
H34B H 0.3296 0.7223 0.3761 0.169 Uiso 1 1 calc R . .
H34C H 0.3484 0.7220 0.3161 0.169 Uiso 1 1 calc R . .
C35 C 0.3242(2) 0.6683(2) 0.3381(3) 0.072(2) Uani 1 1 d . . .
H35 H 0.3270 0.6506 0.3708 0.087 Uiso 1 1 calc R . .
C36 C 0.2792(2) 0.6746(2) 0.3279(3) 0.0687(19) Uani 1 1 d . . .
C37 C 0.13586(19) 0.7108(2) 0.2958(3) 0.0574(16) Uani 1 1 d . . .
C38 C 0.0884(2) 0.7173(2) 0.2834(4) 0.074(2) Uani 1 1 d . . .
H38 H 0.0737 0.7229 0.3181 0.088 Uiso 1 1 calc R . .
C39 C 0.0740(3) 0.6786(2) 0.2594(4) 0.092(3) Uani 1 1 d . . .
H39A H 0.0461 0.6816 0.2474 0.139 Uiso 1 1 calc R . .
H39B H 0.0757 0.6572 0.2868 0.139 Uiso 1 1 calc R . .
H39C H 0.0909 0.6715 0.2281 0.139 Uiso 1 1 calc R . .
C40 C 0.0934(2) 0.7871(2) 0.2602(3) 0.0613(17) Uani 1 1 d . . .
C41 C 0.0898(2) 0.8201(2) 0.2192(3) 0.0597(17) Uani 1 1 d . . .
C42 C 0.1145(2) 0.8523(2) 0.2233(3) 0.0654(18) Uani 1 1 d . . .
H42 H 0.1335 0.8537 0.2521 0.078 Uiso 1 1 calc R . .
C43 C 0.1122(2) 0.8835(2) 0.1857(3) 0.0651(18) Uani 1 1 d . . .
C44 C 0.0840(3) 0.8801(3) 0.1427(3) 0.076(2) Uani 1 1 d . . .
H44 H 0.0821 0.9010 0.1163 0.092 Uiso 1 1 calc R . .
C45 C 0.0596(2) 0.8476(2) 0.1386(3) 0.0613(17) Uani 1 1 d . . .
C46 C 0.0619(2) 0.8168(2) 0.1761(3) 0.0620(17) Uani 1 1 d . . .
H46 H 0.0451 0.7938 0.1729 0.074 Uiso 1 1 calc R . .
C47 C 0.1362(3) 0.9222(3) 0.1888(3) 0.078(2) Uani 1 1 d . . .
C48 C 0.2320(3) 0.9442(3) 0.2546(3) 0.100(3) Uani 1 1 d . . .
H48A H 0.2207 0.9389 0.2908 0.150 Uiso 1 1 calc R . .
H48B H 0.2502 0.9673 0.2565 0.150 Uiso 1 1 calc R . .
H48C H 0.2469 0.9205 0.2421 0.150 Uiso 1 1 calc R . .
C49 C 0.1987(2) 0.9530(2) 0.2156(3) 0.073(2) Uani 1 1 d . . .
H49 H 0.1829 0.9765 0.2293 0.087 Uiso 1 1 calc R . .
C50 C 0.2172(2) 0.9639(2) 0.1586(3) 0.0641(18) Uani 1 1 d . . .
C51 C 0.0292(2) 0.8436(2) 0.0919(3) 0.0626(17) Uani 1 1 d . . .
C52 C 0.0255(3) 0.8848(3) -0.0463(4) 0.104(3) Uani 1 1 d . . .
H52A H 0.0243 0.9127 -0.0335 0.156 Uiso 1 1 calc R . .
H52B H 0.0072 0.8814 -0.0772 0.156 Uiso 1 1 calc R . .
H52C H 0.0531 0.8784 -0.0577 0.156 Uiso 1 1 calc R . .
C53 C 0.0131(2) 0.8565(3) -0.0004(3) 0.075(2) Uani 1 1 d . . .
H53 H -0.0152 0.8629 0.0106 0.090 Uiso 1 1 calc R . .
C54 C 0.0141(2) 0.8144(3) -0.0252(3) 0.0692(19) Uani 1 1 d . . .
C55 C 0.0204(3) 0.6806(2) -0.1210(3) 0.069(2) Uani 1 1 d . . .
C56 C 0.0235(3) 0.6399(3) -0.1486(4) 0.083(2) Uani 1 1 d . . .
H56 H 0.0011 0.6370 -0.1756 0.100 Uiso 1 1 calc R . .
C57 C 0.0195(4) 0.6056(3) -0.1039(6) 0.139(5) Uani 1 1 d . . .
H57A H 0.0375 0.5833 -0.1130 0.208 Uiso 1 1 calc R . .
H57B H -0.0084 0.5959 -0.1028 0.208 Uiso 1 1 calc R . .
H57C H 0.0268 0.6165 -0.0681 0.208 Uiso 1 1 calc R . .
C58 C 0.0697(2) 0.6476(2) -0.2240(4) 0.070(2) Uani 1 1 d . . .
C59 C 0.1112(2) 0.6410(2) -0.2463(3) 0.0633(17) Uani 1 1 d . . .
C60 C 0.1266(2) 0.6706(2) -0.2810(3) 0.073(2) Uani 1 1 d . . .
H60 H 0.1110 0.6937 -0.2891 0.088 Uiso 1 1 calc R . .
C61 C 0.1645(2) 0.6662(2) -0.3036(3) 0.0604(17) Uani 1 1 d . . .
C62 C 0.1876(2) 0.63118(19) -0.2919(3) 0.0577(16) Uani 1 1 d . . .
H62 H 0.2137 0.6276 -0.3067 0.069 Uiso 1 1 calc R . .
C63 C 0.1704(2) 0.60240(19) -0.2583(3) 0.0547(15) Uani 1 1 d . . .
C64 C 0.1328(2) 0.6077(2) -0.2359(3) 0.0587(16) Uani 1 1 d . . .
H64 H 0.1220 0.5875 -0.2127 0.070 Uiso 1 1 calc R . .
C65 C 0.1817(2) 0.6978(2) -0.3394(3) 0.0631(17) Uani 1 1 d . . .
C66 C 0.1667(2) 0.8049(2) -0.3558(3) 0.076(2) Uani 1 1 d . . .
H66A H 0.1391 0.7990 -0.3676 0.114 Uiso 1 1 calc R . .
H66B H 0.1780 0.8263 -0.3787 0.114 Uiso 1 1 calc R . .
H66C H 0.1664 0.8138 -0.3177 0.114 Uiso 1 1 calc R . .
C67 C 0.1920(2) 0.7678(2) -0.3610(3) 0.068(2) Uani 1 1 d . . .
H67 H 0.1925 0.7594 -0.4001 0.082 Uiso 1 1 calc R . .
C68 C 0.2348(2) 0.7773(2) -0.3431(3) 0.0670(19) Uani 1 1 d . . .
C69 C 0.1927(2) 0.5629(2) -0.2464(3) 0.0597(17) Uani 1 1 d . . .
C70 C 0.2976(3) 0.5323(2) -0.2512(3) 0.072(2) Uani 1 1 d . . .
H70A H 0.2965 0.5378 -0.2904 0.107 Uiso 1 1 calc R . .
H70B H 0.3123 0.5072 -0.2448 0.107 Uiso 1 1 calc R . .
H70C H 0.3115 0.5545 -0.2328 0.107 Uiso 1 1 calc R . .
C71 C 0.25638(18) 0.52869(19) -0.2296(3) 0.0513(14) Uani 1 1 d . . .
H71 H 0.2432 0.5050 -0.2471 0.062 Uiso 1 1 calc R . .
C72 C 0.2573(2) 0.52180(19) -0.1682(3) 0.0572(16) Uani 1 1 d . . .
N1 N 0.1206(2) 0.5303(2) -0.0302(3) 0.0790(18) Uani 1 1 d . . .
H1A H 0.1330 0.5550 -0.0334 0.095 Uiso 1 1 d R . .
N2 N 0.1590(2) 0.57928(18) 0.2130(2) 0.0734(18) Uani 1 1 d . . .
H2A H 0.1692 0.6003 0.1928 0.088 Uiso 1 1 d R . .
N3 N 0.01787(19) 0.66525(18) 0.0885(2) 0.0667(15) Uani 1 1 d . . .
H3D H 0.0425 0.6775 0.0840 0.080 Uiso 1 1 d R . .
N4 N 0.2850(2) 0.51264(19) 0.1241(2) 0.0741(17) Uani 1 1 d . . .
H4A H 0.2793 0.5372 0.1085 0.089 Uiso 1 1 d R . .
N5 N 0.4513(2) 0.6009(2) 0.0898(3) 0.091(2) Uani 1 1 d . . .
H5A H 0.4312 0.6153 0.0730 0.109 Uiso 1 1 d R . .
N6 N 0.34235(19) 0.64741(18) 0.2922(3) 0.0702(16) Uani 1 1 d . . .
H6A H 0.3369 0.6626 0.2618 0.084 Uiso 1 1 d R . .
N7 N 0.08367(15) 0.75002(17) 0.2468(2) 0.0598(14) Uani 1 1 d . . .
H7A H 0.0985 0.7437 0.2163 0.072 Uiso 1 1 d R . .
N8 N 0.1728(2) 0.9186(2) 0.2116(3) 0.0760(18) Uani 1 1 d . . .
H8A H 0.1865 0.8993 0.1921 0.091 Uiso 1 1 d R . .
N9 N 0.0388(2) 0.8621(2) 0.0454(2) 0.0794(18) Uani 1 1 d . . .
H9A H 0.0639 0.8529 0.0356 0.095 Uiso 1 1 d R . .
N10 N 0.0614(2) 0.63222(19) -0.1753(3) 0.0777(18) Uani 1 1 d . . .
H10A H 0.0811 0.6413 -0.1520 0.093 Uiso 1 1 d R . .
N11 N 0.17439(18) 0.73595(18) -0.3296(3) 0.0674(16) Uani 1 1 d . . .
H11A H 0.1818 0.7404 -0.2940 0.081 Uiso 1 1 d R . .
N12 N 0.23349(17) 0.56472(16) -0.2436(2) 0.0595(14) Uani 1 1 d . . .
H12D H 0.2397 0.5840 -0.2181 0.071 Uiso 1 1 d R . .
O1 O 0.20351(16) 0.47279(14) -0.08043(19) 0.0694(13) Uani 1 1 d . . .
O2 O 0.20129(19) 0.53579(18) -0.0492(2) 0.0836(16) Uani 1 1 d . . .
O3 O 0.13490(19) 0.48921(18) 0.0394(2) 0.0872(16) Uani 1 1 d . . .
O4 O 0.19537(16) 0.62878(14) 0.33242(18) 0.0680(13) Uani 1 1 d . . .
O5 O 0.19648(14) 0.64862(14) 0.24495(18) 0.0620(11) Uani 1 1 d . . .
O6 O 0.0977(2) 0.58570(18) 0.2485(2) 0.0933(18) Uani 1 1 d . . .
O7 O -0.03097(15) 0.72598(16) -0.0124(2) 0.0712(13) Uani 1 1 d . . .
O8 O 0.03465(15) 0.71352(15) 0.00274(19) 0.0673(12) Uani 1 1 d . . .
O9 O -0.00331(18) 0.61806(19) 0.0321(2) 0.0895(17) Uani 1 1 d . . .
O10 O 0.25886(17) 0.46191(14) 0.0018(2) 0.0745(14) Uani 1 1 d . . .
O11 O 0.26836(17) 0.52755(16) 0.01814(19) 0.0733(13) Uani 1 1 d . . .
O12 O 0.3440(2) 0.4828(2) 0.1067(3) 0.117(3) Uani 1 1 d . . .
O13 O 0.52394(16) 0.67818(16) 0.0715(2) 0.0775(14) Uani 1 1 d . . .
O14 O 0.45735(16) 0.68157(19) 0.0694(2) 0.0809(15) Uani 1 1 d . . .
O15 O 0.4699(2) 0.6135(2) 0.1769(3) 0.119(3) Uani 1 1 d . . .
O16 O 0.25716(16) 0.67742(15) 0.3699(2) 0.0708(13) Uani 1 1 d . . .
O17 O 0.26833(14) 0.68174(15) 0.27982(19) 0.0640(12) Uani 1 1 d . . .
O18 O 0.30946(19) 0.59093(16) 0.3078(2) 0.0799(15) Uani 1 1 d . . .
O19 O 0.14348(14) 0.69365(15) 0.3398(2) 0.0687(13) Uani 1 1 d . . .
O20 O 0.15925(14) 0.72167(14) 0.2604(2) 0.0662(12) Uani 1 1 d . . .
O21 O 0.10626(15) 0.79614(15) 0.30763(19) 0.0661(12) Uani 1 1 d . . .
O22 O 0.22695(15) 1.00035(14) 0.15264(18) 0.0649(12) Uani 1 1 d . . .
O23 O 0.22225(16) 0.93550(14) 0.12581(19) 0.0673(13) Uani 1 1 d . . .
O24 O 0.1240(2) 0.95344(18) 0.1722(3) 0.0931(18) Uani 1 1 d . . .
O25 O -0.01688(15) 0.80321(16) -0.0512(2) 0.0711(13) Uani 1 1 d . . .
O26 O 0.04549(15) 0.79435(16) -0.01920(19) 0.0678(12) Uani 1 1 d . . .
O27 O -0.00110(17) 0.82467(18) 0.0990(2) 0.0803(15) Uani 1 1 d . . .
O28 O -0.01407(15) 0.69447(15) -0.1145(2) 0.0677(13) Uani 1 1 d . . .
O29 O 0.05309(14) 0.69649(16) -0.1054(2) 0.0679(13) Uani 1 1 d . . .
O30 O 0.04318(18) 0.66645(19) -0.2502(3) 0.0970(19) Uani 1 1 d . . .
O31 O 0.25744(16) 0.79431(14) -0.3774(2) 0.0674(12) Uani 1 1 d . . .
O32 O 0.24466(14) 0.76879(14) -0.29346(18) 0.0645(12) Uani 1 1 d . . .
O33 O 0.20270(19) 0.68705(16) -0.3800(2) 0.0840(16) Uani 1 1 d . . .
O34 O 0.26430(15) 0.48490(12) -0.15482(18) 0.0601(11) Uani 1 1 d . . .
O35 O 0.25130(16) 0.54981(13) -0.1368(2) 0.0659(12) Uani 1 1 d . . .
O36 O 0.17331(16) 0.53111(14) -0.2431(2) 0.0743(14) Uani 1 1 d . . .
O37 O 0.26479(16) 0.40476(13) -0.0905(2) 0.0708(13) Uani 1 1 d . . .
H37A H 0.2721 0.3920 -0.0621 0.106 Uiso 1 1 d R . .
H37B H 0.2791 0.3984 -0.1179 0.106 Uiso 1 1 d R . .
O38 O 0.2592(3) 0.61589(16) -0.0370(3) 0.138(3) Uani 1 1 d . . .
H38A H 0.2750 0.6218 -0.0110 0.208 Uiso 1 1 d R . .
H38B H 0.2352 0.6252 -0.0373 0.208 Uiso 1 1 d R . .
O39 O 0.18776(19) 0.66609(19) 0.44862(18) 0.0939(19) Uani 1 1 d . . .
H39D H 0.1957 0.6427 0.4560 0.141 Uiso 1 1 d R . .
H39E H 0.1645 0.6720 0.4600 0.141 Uiso 1 1 d R . .
O40 O 0.2304(2) 0.7239(2) 0.1711(2) 0.113(2) Uani 1 1 d . . .
H40A H 0.2129 0.7395 0.1581 0.170 Uiso 1 1 d R . .
H40B H 0.2365 0.7044 0.1504 0.170 Uiso 1 1 d R . .
O41 O -0.08320(13) 0.75626(15) -0.10430(19) 0.0649(12) Uani 1 1 d . . .
H41A H -0.0877 0.7762 -0.1252 0.097 Uiso 1 1 d R . .
H41B H -0.0928 0.7350 -0.1188 0.097 Uiso 1 1 d R . .
O42 O 0.12610(15) 0.7347(3) -0.0376(2) 0.132(3) Uani 1 1 d . . .
H42A H 0.1290 0.7104 -0.0271 0.197 Uiso 1 1 d R . .
H42B H 0.1320 0.7514 -0.0125 0.197 Uiso 1 1 d 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 O34 1.969(4) . ?
Cu1 O10 1.971(5) . ?
Cu1 O1 1.973(5) . ?
Cu1 O13 1.989(5) 8_665 ?
Cu1 O37 2.131(5) . ?
Cu1 Cu2 2.6324(12) . ?
Cu2 O14 1.968(6) 8_665 ?
Cu2 O11 1.973(5) . ?
Cu2 O35 1.974(5) . ?
Cu2 O2 1.988(6) . ?
Cu2 O38 2.379(5) . ?
Cu3 O16 1.944(5) . ?
Cu3 O19 1.965(5) . ?
Cu3 O31 1.975(5) 8_665 ?
Cu3 O4 1.999(5) . ?
Cu3 O39 2.222(5) . ?
Cu3 Cu4 2.6362(11) . ?
Cu4 O32 1.952(5) 8_665 ?
Cu4 O17 1.956(5) . ?
Cu4 O20 1.962(5) . ?
Cu4 O5 1.986(5) . ?
Cu4 O40 2.361(5) . ?
Cu5 O22 1.964(5) 8_665 ?
Cu5 O7 1.967(5) . ?
Cu5 O25 1.967(5) . ?
Cu5 O28 1.983(5) . ?
Cu5 O41 2.144(4) . ?
Cu5 Cu6 2.6292(11) . ?
Cu6 O29 1.956(6) . ?
Cu6 O26 1.960(5) . ?
Cu6 O8 1.966(5) . ?
Cu6 O23 1.996(5) 8_665 ?
Cu6 O42 2.410(5) . ?
C1 O2 1.264(9) . ?
C1 O1 1.288(8) . ?
C1 C2 1.488(11) . ?
C2 N1 1.431(10) . ?
C2 C3 1.518(11) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O3 1.256(10) . ?
C4 N1 1.307(10) . ?
C4 C5 1.511(11) . ?
C5 C10 1.393(10) . ?
C5 C6 1.414(10) . ?
C6 C7 1.346(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(11) . ?
C7 C11 1.536(10) . ?
C8 C9 1.409(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(10) . ?
C9 C15 1.520(10) . ?
C10 H10 0.9500 . ?
C11 O6 1.190(9) . ?
C11 N2 1.354(10) . ?
C12 C13 1.548(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.447(9) . ?
C13 C14 1.511(10) . ?
C13 H13 1.0000 . ?
C14 O5 1.242(8) . ?
C14 O4 1.293(8) . ?
C15 O9 1.201(8) . ?
C15 N3 1.315(9) . ?
C16 C17 1.512(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.451(9) . ?
C17 C18 1.509(10) . ?
C17 H17 1.0000 . ?
C18 O7 1.260(8) . ?
C18 O8 1.274(8) . ?
C19 O10 1.261(8) . ?
C19 O11 1.271(8) . ?
C19 C20 1.517(9) . ?
C20 N4 1.445(9) . ?
C20 C21 1.472(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O12 1.214(10) . ?
C22 N4 1.356(10) . ?
C22 C23 1.498(11) . ?
C23 C24 1.362(11) . ?
C23 C28 1.390(10) . ?
C24 C25 1.399(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(11) . ?
C25 C29 1.527(12) . ?
C26 C27 1.391(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(11) . ?
C27 C33 1.493(11) . ?
C28 H28 0.9500 . ?
C29 O15 1.243(11) . ?
C29 N5 1.307(11) . ?
C30 C31 1.592(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.410(12) . ?
C31 C32 1.623(14) . ?
C31 H31 1.0000 . ?
C32 O14 1.194(13) . ?
C32 O13 1.240(13) . ?
C33 O18 1.217(9) . ?
C33 N6 1.295(9) . ?
C34 C35 1.482(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N6 1.454(9) . ?
C35 C36 1.528(11) . ?
C35 H35 1.0000 . ?
C36 O17 1.257(9) . ?
C36 O16 1.268(9) . ?
C37 O20 1.220(8) . ?
C37 O19 1.247(8) . ?
C37 C38 1.620(10) . ?
C38 N7 1.421(10) . ?
C38 C39 1.492(11) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O21 1.277(8) . ?
C40 N7 1.316(9) . ?
C40 C41 1.492(10) . ?
C41 C42 1.353(10) . ?
C41 C46 1.412(9) . ?
C42 C43 1.390(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.415(11) . ?
C43 C47 1.515(11) . ?
C44 C45 1.356(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(10) . ?
C45 C51 1.533(10) . ?
C46 H46 0.9500 . ?
C47 O24 1.186(10) . ?
C47 N8 1.346(10) . ?
C48 C49 1.491(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N8 1.436(9) . ?
C49 C50 1.569(10) . ?
C49 H49 1.0000 . ?
C50 O23 1.252(8) . ?
C50 O22 1.262(8) . ?
C51 O27 1.202(8) . ?
C51 N9 1.334(9) . ?
C52 C53 1.523(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N9 1.422(9) . ?
C53 C54 1.527(11) . ?
C53 H53 1.0000 . ?
C54 O26 1.247(9) . ?
C54 O25 1.266(8) . ?
C55 O28 1.244(9) . ?
C55 O29 1.269(9) . ?
C55 C56 1.515(11) . ?
C56 N10 1.443(10) . ?
C56 C57 1.587(13) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O30 1.259(9) . ?
C58 N10 1.329(10) . ?
C58 C59 1.501(11) . ?
C59 C64 1.344(9) . ?
C59 C60 1.397(11) . ?
C60 C61 1.385(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.422(10) . ?
C61 C65 1.482(10) . ?
C62 C63 1.385(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(9) . ?
C63 C69 1.536(9) . ?
C64 H64 0.9500 . ?
C65 O33 1.269(9) . ?
C65 N11 1.314(9) . ?
C66 C67 1.501(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N11 1.433(9) . ?
C67 C68 1.520(10) . ?
C67 H67 1.0000 . ?
C68 O31 1.262(9) . ?
C68 O32 1.294(9) . ?
C69 O36 1.241(8) . ?
C69 N12 1.357(9) . ?
C70 C71 1.475(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N12 1.460(8) . ?
C71 C72 1.523(9) . ?
C71 H71 1.0000 . ?
C72 O35 1.224(8) . ?
C72 O34 1.291(8) . ?
N1 H1A 0.9200 . ?
N2 H2A 0.9200 . ?
N3 H3D 0.9200 . ?
N4 H4A 0.9200 . ?
N5 H5A 0.9200 . ?
N6 H6A 0.9200 . ?
N7 H7A 0.9200 . ?
N8 H8A 0.9200 . ?
N9 H9A 0.9200 . ?
N10 H10A 0.9200 . ?
N11 H11A 0.9200 . ?
N12 H12D 0.9200 . ?
O13 Cu1 1.989(5) 8_665 ?
O14 Cu2 1.968(6) 8_665 ?
O22 Cu5 1.964(5) 8_665 ?
O23 Cu6 1.996(5) 8_665 ?
O31 Cu3 1.975(5) 8_665 ?
O32 Cu4 1.952(5) 8_665 ?
O37 H37A 0.8510 . ?
O37 H37B 0.8491 . ?
O38 H38A 0.8514 . ?
O38 H38B 0.8529 . ?
O39 H39D 0.8411 . ?
O39 H39E 0.8447 . ?
O40 H40A 0.8433 . ?
O40 H40B 0.8469 . ?
O41 H41A 0.8504 . ?
O41 H41B 0.8549 . ?
O42 H42A 0.8533 . ?
O42 H42B 0.8515 . ?

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
O34 Cu1 O10 169.47(19) . . ?
O34 Cu1 O1 88.6(2) . . ?
O10 Cu1 O1 88.6(2) . . ?
O34 Cu1 O13 90.7(2) . 8_665 ?
O10 Cu1 O13 89.9(2) . 8_665 ?
O1 Cu1 O13 167.7(2) . 8_665 ?
O34 Cu1 O37 97.98(18) . . ?
O10 Cu1 O37 92.41(19) . . ?
O1 Cu1 O37 96.0(2) . . ?
O13 Cu1 O37 96.3(2) 8_665 . ?
O34 Cu1 Cu2 84.66(12) . . ?
O10 Cu1 Cu2 84.95(14) . . ?
O1 Cu1 Cu2 84.01(14) . . ?
O13 Cu1 Cu2 83.66(17) 8_665 . ?
O37 Cu1 Cu2 177.36(14) . . ?
O14 Cu2 O11 89.0(2) 8_665 . ?
O14 Cu2 O35 90.0(2) 8_665 . ?
O11 Cu2 O35 165.8(2) . . ?
O14 Cu2 O2 166.9(2) 8_665 . ?
O11 Cu2 O2 89.5(2) . . ?
O35 Cu2 O2 88.2(2) . . ?
O14 Cu2 O38 95.5(3) 8_665 . ?
O11 Cu2 O38 96.0(2) . . ?
O35 Cu2 O38 98.2(2) . . ?
O2 Cu2 O38 97.6(3) . . ?
O14 Cu2 Cu1 83.34(16) 8_665 . ?
O11 Cu2 Cu1 82.62(15) . . ?
O35 Cu2 Cu1 83.18(13) . . ?
O2 Cu2 Cu1 83.53(17) . . ?
O38 Cu2 Cu1 178.2(2) . . ?
O16 Cu3 O19 167.9(2) . . ?
O16 Cu3 O31 89.7(2) . 8_665 ?
O19 Cu3 O31 90.1(2) . 8_665 ?
O16 Cu3 O4 89.2(2) . . ?
O19 Cu3 O4 88.5(2) . . ?
O31 Cu3 O4 168.1(2) 8_665 . ?
O16 Cu3 O39 93.2(2) . . ?
O19 Cu3 O39 98.9(2) . . ?
O31 Cu3 O39 96.7(2) 8_665 . ?
O4 Cu3 O39 95.2(2) . . ?
O16 Cu3 Cu4 84.79(15) . . ?
O19 Cu3 Cu4 83.13(15) . . ?
O31 Cu3 Cu4 84.67(14) 8_665 . ?
O4 Cu3 Cu4 83.44(14) . . ?
O39 Cu3 Cu4 177.6(2) . . ?
O32 Cu4 O17 89.8(2) 8_665 . ?
O32 Cu4 O20 89.8(2) 8_665 . ?
O17 Cu4 O20 166.1(2) . . ?
O32 Cu4 O5 167.56(19) 8_665 . ?
O17 Cu4 O5 89.1(2) . . ?
O20 Cu4 O5 88.3(2) . . ?
O32 Cu4 O40 94.5(2) 8_665 . ?
O17 Cu4 O40 97.9(2) . . ?
O20 Cu4 O40 96.0(2) . . ?
O5 Cu4 O40 97.9(2) . . ?
O32 Cu4 Cu3 83.47(14) 8_665 . ?
O17 Cu4 Cu3 82.52(14) . . ?
O20 Cu4 Cu3 83.61(15) . . ?
O5 Cu4 Cu3 84.11(13) . . ?
O40 Cu4 Cu3 178.0(2) . . ?
O22 Cu5 O7 169.8(2) 8_665 . ?
O22 Cu5 O25 88.3(2) 8_665 . ?
O7 Cu5 O25 89.8(2) . . ?
O22 Cu5 O28 90.9(2) 8_665 . ?
O7 Cu5 O28 89.2(2) . . ?
O25 Cu5 O28 169.6(2) . . ?
O22 Cu5 O41 95.76(19) 8_665 . ?
O7 Cu5 O41 94.37(19) . . ?
O25 Cu5 O41 93.5(2) . . ?
O28 Cu5 O41 96.9(2) . . ?
O22 Cu5 Cu6 83.92(14) 8_665 . ?
O7 Cu5 Cu6 85.91(15) . . ?
O25 Cu5 Cu6 84.13(14) . . ?
O28 Cu5 Cu6 85.42(15) . . ?
O41 Cu5 Cu6 177.65(14) . . ?
O29 Cu6 O26 166.0(2) . . ?
O29 Cu6 O8 90.3(2) . . ?
O26 Cu6 O8 89.4(2) . . ?
O29 Cu6 O23 89.1(2) . 8_665 ?
O26 Cu6 O23 88.0(2) . 8_665 ?
O8 Cu6 O23 167.0(2) . 8_665 ?
O29 Cu6 O42 93.8(3) . . ?
O26 Cu6 O42 100.1(3) . . ?
O8 Cu6 O42 96.2(2) . . ?
O23 Cu6 O42 96.8(2) 8_665 . ?
O29 Cu6 Cu5 82.38(14) . . ?
O26 Cu6 Cu5 83.74(15) . . ?
O8 Cu6 Cu5 82.40(14) . . ?
O23 Cu6 Cu5 84.63(14) 8_665 . ?
O42 Cu6 Cu5 175.9(2) . . ?
O2 C1 O1 121.8(7) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 C2 119.9(7) . . ?
N1 C2 C1 112.7(7) . . ?
N1 C2 C3 112.6(7) . . ?
C1 C2 C3 109.4(7) . . ?
N1 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
C3 C2 H2 107.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 121.7(8) . . ?
O3 C4 C5 119.1(7) . . ?
N1 C4 C5 119.1(7) . . ?
C10 C5 C6 118.9(7) . . ?
C10 C5 C4 122.4(6) . . ?
C6 C5 C4 118.7(7) . . ?
C7 C6 C5 118.9(7) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 123.4(7) . . ?
C6 C7 C11 121.0(7) . . ?
C8 C7 C11 115.5(7) . . ?
C9 C8 C7 115.7(7) . . ?
C9 C8 H8 122.2 . . ?
C7 C8 H8 122.2 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 C15 117.9(6) . . ?
C8 C9 C15 120.8(7) . . ?
C9 C10 C5 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
O6 C11 N2 122.1(8) . . ?
O6 C11 C7 124.1(8) . . ?
N2 C11 C7 113.8(7) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 111.7(6) . . ?
N2 C13 C12 108.5(7) . . ?
C14 C13 C12 108.4(7) . . ?
N2 C13 H13 109.4 . . ?
C14 C13 H13 109.4 . . ?
C12 C13 H13 109.4 . . ?
O5 C14 O4 124.7(7) . . ?
O5 C14 C13 120.2(6) . . ?
O4 C14 C13 115.1(6) . . ?
O9 C15 N3 122.5(7) . . ?
O9 C15 C9 121.4(7) . . ?
N3 C15 C9 116.1(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 112.8(6) . . ?
N3 C17 C16 110.9(6) . . ?
C18 C17 C16 111.6(6) . . ?
N3 C17 H17 107.1 . . ?
C18 C17 H17 107.1 . . ?
C16 C17 H17 107.1 . . ?
O7 C18 O8 125.3(6) . . ?
O7 C18 C17 118.2(6) . . ?
O8 C18 C17 116.4(6) . . ?
O10 C19 O11 124.4(6) . . ?
O10 C19 C20 117.3(6) . . ?
O11 C19 C20 117.9(6) . . ?
N4 C20 C21 110.6(7) . . ?
N4 C20 C19 110.3(6) . . ?
C21 C20 C19 109.4(7) . . ?
N4 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
C19 C20 H20 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 N4 121.0(8) . . ?
O12 C22 C23 122.8(8) . . ?
N4 C22 C23 116.0(8) . . ?
C24 C23 C28 118.6(8) . . ?
C24 C23 C22 118.4(7) . . ?
C28 C23 C22 122.9(7) . . ?
C23 C24 C25 122.0(8) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.5(8) . . ?
C24 C25 C29 122.9(8) . . ?
C26 C25 C29 119.5(7) . . ?
C27 C26 C25 121.5(8) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 118.0(8) . . ?
C28 C27 C33 120.1(7) . . ?
C26 C27 C33 121.6(7) . . ?
C27 C28 C23 122.2(8) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
O15 C29 N5 125.3(9) . . ?
O15 C29 C25 116.8(8) . . ?
N5 C29 C25 117.8(9) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C30 111.5(8) . . ?
N5 C31 C32 111.9(9) . . ?
C30 C31 C32 106.7(8) . . ?
N5 C31 H31 108.9 . . ?
C30 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
O14 C32 O13 131.2(10) . . ?
O14 C32 C31 116.9(10) . . ?
O13 C32 C31 112.0(11) . . ?
O18 C33 N6 122.8(7) . . ?
O18 C33 C27 119.9(7) . . ?
N6 C33 C27 117.4(7) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C34 111.3(8) . . ?
N6 C35 C36 110.2(6) . . ?
C34 C35 C36 112.1(7) . . ?
N6 C35 H35 107.7 . . ?
C34 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
O17 C36 O16 125.6(7) . . ?
O17 C36 C35 117.5(7) . . ?
O16 C36 C35 116.2(7) . . ?
O20 C37 O19 128.5(6) . . ?
O20 C37 C38 116.6(6) . . ?
O19 C37 C38 114.8(6) . . ?
N7 C38 C39 111.9(7) . . ?
N7 C38 C37 109.1(6) . . ?
C39 C38 C37 105.8(6) . . ?
N7 C38 H38 110.0 . . ?
C39 C38 H38 110.0 . . ?
C37 C38 H38 110.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O21 C40 N7 122.0(6) . . ?
O21 C40 C41 118.0(6) . . ?
N7 C40 C41 120.0(6) . . ?
C42 C41 C46 121.0(7) . . ?
C42 C41 C40 118.9(6) . . ?
C46 C41 C40 120.0(6) . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 118.2(7) . . ?
C42 C43 C47 124.7(7) . . ?
C44 C43 C47 117.0(7) . . ?
C45 C44 C43 120.9(7) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.7(7) . . ?
C44 C45 C51 121.1(6) . . ?
C46 C45 C51 118.2(6) . . ?
C45 C46 C41 118.7(6) . . ?
C45 C46 H46 120.7 . . ?
C41 C46 H46 120.7 . . ?
O24 C47 N8 122.1(8) . . ?
O24 C47 C43 123.0(7) . . ?
N8 C47 C43 114.9(8) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C48 109.3(7) . . ?
N8 C49 C50 110.9(6) . . ?
C48 C49 C50 109.1(7) . . ?
N8 C49 H49 109.2 . . ?
C48 C49 H49 109.2 . . ?
C50 C49 H49 109.2 . . ?
O23 C50 O22 127.9(7) . . ?
O23 C50 C49 116.9(6) . . ?
O22 C50 C49 115.1(6) . . ?
O27 C51 N9 124.4(7) . . ?
O27 C51 C45 119.2(6) . . ?
N9 C51 C45 116.4(6) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 C52 110.0(7) . . ?
N9 C53 C54 114.9(7) . . ?
C52 C53 C54 105.3(7) . . ?
N9 C53 H53 108.8 . . ?
C52 C53 H53 108.8 . . ?
C54 C53 H53 108.8 . . ?
O26 C54 O25 125.7(8) . . ?
O26 C54 C53 117.4(7) . . ?
O25 C54 C53 116.9(7) . . ?
O28 C55 O29 126.4(7) . . ?
O28 C55 C56 116.9(7) . . ?
O29 C55 C56 116.7(7) . . ?
N10 C56 C55 114.8(7) . . ?
N10 C56 C57 105.1(7) . . ?
C55 C56 C57 109.0(8) . . ?
N10 C56 H56 109.3 . . ?
C55 C56 H56 109.3 . . ?
C57 C56 H56 109.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O30 C58 N10 120.4(7) . . ?
O30 C58 C59 121.9(7) . . ?
N10 C58 C59 117.7(7) . . ?
C64 C59 C60 120.1(7) . . ?
C64 C59 C58 122.8(7) . . ?
C60 C59 C58 117.1(7) . . ?
C61 C60 C59 120.2(7) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.6(7) . . ?
C60 C61 C65 120.9(7) . . ?
C62 C61 C65 119.5(7) . . ?
C63 C62 C61 117.7(7) . . ?
C63 C62 H62 121.2 . . ?
C61 C62 H62 121.2 . . ?
C64 C63 C62 121.6(6) . . ?
C64 C63 C69 118.1(6) . . ?
C62 C63 C69 120.3(6) . . ?
C59 C64 C63 120.8(6) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
O33 C65 N11 121.1(7) . . ?
O33 C65 C61 118.6(6) . . ?
N11 C65 C61 120.3(7) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N11 C67 C66 109.4(7) . . ?
N11 C67 C68 112.4(6) . . ?
C66 C67 C68 109.2(6) . . ?
N11 C67 H67 108.6 . . ?
C66 C67 H67 108.6 . . ?
C68 C67 H67 108.6 . . ?
O31 C68 O32 125.1(7) . . ?
O31 C68 C67 117.3(7) . . ?
O32 C68 C67 117.5(7) . . ?
O36 C69 N12 123.6(6) . . ?
O36 C69 C63 119.2(7) . . ?
N12 C69 C63 117.0(6) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N12 C71 C70 109.4(5) . . ?
N12 C71 C72 111.5(5) . . ?
C70 C71 C72 110.5(5) . . ?
N12 C71 H71 108.5 . . ?
C70 C71 H71 108.5 . . ?
C72 C71 H71 108.5 . . ?
O35 C72 O34 126.2(6) . . ?
O35 C72 C71 120.3(6) . . ?
O34 C72 C71 113.5(6) . . ?
C4 N1 C2 122.4(7) . . ?
C4 N1 H1A 106.4 . . ?
C2 N1 H1A 105.9 . . ?
C11 N2 C13 121.6(7) . . ?
C11 N2 H2A 106.1 . . ?
C13 N2 H2A 106.5 . . ?
C15 N3 C17 120.5(6) . . ?
C15 N3 H3D 106.6 . . ?
C17 N3 H3D 106.6 . . ?
C22 N4 C20 121.4(7) . . ?
C22 N4 H4A 106.6 . . ?
C20 N4 H4A 106.6 . . ?
C29 N5 C31 117.4(9) . . ?
C29 N5 H5A 107.4 . . ?
C31 N5 H5A 107.3 . . ?
C33 N6 C35 121.3(7) . . ?
C33 N6 H6A 106.5 . . ?
C35 N6 H6A 106.5 . . ?
C40 N7 C38 122.1(6) . . ?
C40 N7 H7A 106.5 . . ?
C38 N7 H7A 106.4 . . ?
C47 N8 C49 119.9(7) . . ?
C47 N8 H8A 107.0 . . ?
C49 N8 H8A 107.2 . . ?
C51 N9 C53 118.3(7) . . ?
C51 N9 H9A 106.8 . . ?
C53 N9 H9A 107.2 . . ?
C58 N10 C56 121.5(7) . . ?
C58 N10 H10A 106.6 . . ?
C56 N10 H10A 106.3 . . ?
C65 N11 C67 122.6(7) . . ?
C65 N11 H11A 106.3 . . ?
C67 N11 H11A 106.4 . . ?
C69 N12 C71 119.7(5) . . ?
C69 N12 H12D 106.8 . . ?
C71 N12 H12D 107.1 . . ?
C1 O1 Cu1 124.2(5) . . ?
C1 O2 Cu2 124.1(5) . . ?
C14 O4 Cu3 121.4(5) . . ?
C14 O5 Cu4 123.0(4) . . ?
C18 O7 Cu5 120.6(5) . . ?
C18 O8 Cu6 124.1(4) . . ?
C19 O10 Cu1 121.5(5) . . ?
C19 O11 Cu2 123.9(4) . . ?
C32 O13 Cu1 118.6(7) . 8_665 ?
C32 O14 Cu2 120.8(6) . 8_665 ?
C36 O16 Cu3 120.7(5) . . ?
C36 O17 Cu4 123.2(5) . . ?
C37 O19 Cu3 120.9(4) . . ?
C37 O20 Cu4 120.7(5) . . ?
C50 O22 Cu5 122.1(5) . 8_665 ?
C50 O23 Cu6 119.6(5) . 8_665 ?
C54 O25 Cu5 121.9(5) . . ?
C54 O26 Cu6 122.8(5) . . ?
C55 O28 Cu5 119.5(5) . . ?
C55 O29 Cu6 123.9(5) . . ?
C68 O31 Cu3 120.8(5) . 8_665 ?
C68 O32 Cu4 123.0(4) . 8_665 ?
C72 O34 Cu1 120.5(4) . . ?
C72 O35 Cu2 123.2(4) . . ?
Cu1 O37 H37A 112.4 . . ?
Cu1 O37 H37B 112.2 . . ?
H37A O37 H37B 111.5 . . ?
Cu2 O38 H38A 112.1 . . ?
Cu2 O38 H38B 111.3 . . ?
H38A O38 H38B 120.0 . . ?
Cu3 O39 H39D 113.7 . . ?
Cu3 O39 H39E 114.1 . . ?
H39D O39 H39E 115.6 . . ?
Cu4 O40 H40A 112.7 . . ?
Cu4 O40 H40B 113.4 . . ?
H40A O40 H40B 114.1 . . ?
Cu5 O41 H41A 112.8 . . ?
Cu5 O41 H41B 111.7 . . ?
H41A O41 H41B 109.1 . . ?
Cu6 O42 H42A 107.7 . . ?
Cu6 O42 H42B 107.1 . . ?
H42A O42 H42B 111.9 . . ?

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
O34 Cu1 Cu2 O14 -80.4(2) . . . 8_665 ?
O10 Cu1 Cu2 O14 101.4(2) . . . 8_665 ?
O1 Cu1 Cu2 O14 -169.5(2) . . . 8_665 ?
O13 Cu1 Cu2 O14 10.9(2) 8_665 . . 8_665 ?
O34 Cu1 Cu2 O11 -170.3(2) . . . . ?
O10 Cu1 Cu2 O11 11.5(2) . . . . ?
O1 Cu1 Cu2 O11 100.6(2) . . . . ?
O13 Cu1 Cu2 O11 -79.0(2) 8_665 . . . ?
O34 Cu1 Cu2 O35 10.4(2) . . . . ?
O10 Cu1 Cu2 O35 -167.8(2) . . . . ?
O1 Cu1 Cu2 O35 -78.7(2) . . . . ?
O13 Cu1 Cu2 O35 101.7(2) 8_665 . . . ?
O34 Cu1 Cu2 O2 99.4(2) . . . . ?
O10 Cu1 Cu2 O2 -78.8(2) . . . . ?
O1 Cu1 Cu2 O2 10.3(2) . . . . ?
O13 Cu1 Cu2 O2 -169.3(2) 8_665 . . . ?
O16 Cu3 Cu4 O32 -78.1(2) . . . 8_665 ?
O19 Cu3 Cu4 O32 102.8(2) . . . 8_665 ?
O31 Cu3 Cu4 O32 12.1(2) 8_665 . . 8_665 ?
O4 Cu3 Cu4 O32 -167.9(2) . . . 8_665 ?
O16 Cu3 Cu4 O17 12.6(2) . . . . ?
O19 Cu3 Cu4 O17 -166.5(2) . . . . ?
O31 Cu3 Cu4 O17 102.8(2) 8_665 . . . ?
O4 Cu3 Cu4 O17 -77.2(2) . . . . ?
O16 Cu3 Cu4 O20 -168.6(2) . . . . ?
O19 Cu3 Cu4 O20 12.3(2) . . . . ?
O31 Cu3 Cu4 O20 -78.4(2) 8_665 . . . ?
O4 Cu3 Cu4 O20 101.6(2) . . . . ?
O16 Cu3 Cu4 O5 102.4(2) . . . . ?
O19 Cu3 Cu4 O5 -76.7(2) . . . . ?
O31 Cu3 Cu4 O5 -167.4(2) 8_665 . . . ?
O4 Cu3 Cu4 O5 12.6(2) . . . . ?
O22 Cu5 Cu6 O29 -80.3(2) 8_665 . . . ?
O7 Cu5 Cu6 O29 100.5(2) . . . . ?
O25 Cu5 Cu6 O29 -169.3(2) . . . . ?
O28 Cu5 Cu6 O29 11.0(2) . . . . ?
O22 Cu5 Cu6 O26 98.0(2) 8_665 . . . ?
O7 Cu5 Cu6 O26 -81.1(2) . . . . ?
O25 Cu5 Cu6 O26 9.1(2) . . . . ?
O28 Cu5 Cu6 O26 -170.6(2) . . . . ?
O22 Cu5 Cu6 O8 -171.7(2) 8_665 . . . ?
O7 Cu5 Cu6 O8 9.2(2) . . . . ?
O25 Cu5 Cu6 O8 99.4(2) . . . . ?
O28 Cu5 Cu6 O8 -80.3(2) . . . . ?
O22 Cu5 Cu6 O23 9.5(2) 8_665 . . 8_665 ?
O7 Cu5 Cu6 O23 -169.7(2) . . . 8_665 ?
O25 Cu5 Cu6 O23 -79.5(2) . . . 8_665 ?
O28 Cu5 Cu6 O23 100.8(2) . . . 8_665 ?
O2 C1 C2 N1 -32.2(10) . . . . ?
O1 C1 C2 N1 151.2(7) . . . . ?
O2 C1 C2 C3 93.7(9) . . . . ?
O1 C1 C2 C3 -82.8(9) . . . . ?
O3 C4 C5 C10 -149.6(8) . . . . ?
N1 C4 C5 C10 30.4(12) . . . . ?
O3 C4 C5 C6 31.6(12) . . . . ?
N1 C4 C5 C6 -148.4(8) . . . . ?
C10 C5 C6 C7 3.2(11) . . . . ?
C4 C5 C6 C7 -177.9(7) . . . . ?
C5 C6 C7 C8 -5.1(12) . . . . ?
C5 C6 C7 C11 178.8(7) . . . . ?
C6 C7 C8 C9 5.3(11) . . . . ?
C11 C7 C8 C9 -178.3(6) . . . . ?
C7 C8 C9 C10 -3.9(11) . . . . ?
C7 C8 C9 C15 177.6(7) . . . . ?
C8 C9 C10 C5 2.4(11) . . . . ?
C15 C9 C10 C5 -179.0(7) . . . . ?
C6 C5 C10 C9 -2.0(11) . . . . ?
C4 C5 C10 C9 179.2(7) . . . . ?
C6 C7 C11 O6 -140.2(9) . . . . ?
C8 C7 C11 O6 43.4(11) . . . . ?
C6 C7 C11 N2 38.1(10) . . . . ?
C8 C7 C11 N2 -138.3(7) . . . . ?
N2 C13 C14 O5 -25.0(11) . . . . ?
C12 C13 C14 O5 94.5(9) . . . . ?
N2 C13 C14 O4 154.9(7) . . . . ?
C12 C13 C14 O4 -85.5(9) . . . . ?
C10 C9 C15 O9 32.0(11) . . . . ?
C8 C9 C15 O9 -149.4(8) . . . . ?
C10 C9 C15 N3 -149.2(7) . . . . ?
C8 C9 C15 N3 29.4(10) . . . . ?
N3 C17 C18 O7 155.6(6) . . . . ?
C16 C17 C18 O7 -78.7(9) . . . . ?
N3 C17 C18 O8 -26.0(9) . . . . ?
C16 C17 C18 O8 99.6(8) . . . . ?
O10 C19 C20 N4 155.4(7) . . . . ?
O11 C19 C20 N4 -30.6(10) . . . . ?
O10 C19 C20 C21 -82.7(9) . . . . ?
O11 C19 C20 C21 91.3(9) . . . . ?
O12 C22 C23 C24 33.6(13) . . . . ?
N4 C22 C23 C24 -142.7(8) . . . . ?
O12 C22 C23 C28 -142.5(9) . . . . ?
N4 C22 C23 C28 41.3(11) . . . . ?
C28 C23 C24 C25 0.4(12) . . . . ?
C22 C23 C24 C25 -175.9(8) . . . . ?
C23 C24 C25 C26 -3.3(13) . . . . ?
C23 C24 C25 C29 -179.1(8) . . . . ?
C24 C25 C26 C27 2.4(12) . . . . ?
C29 C25 C26 C27 178.4(8) . . . . ?
C25 C26 C27 C28 1.3(12) . . . . ?
C25 C26 C27 C33 176.2(7) . . . . ?
C26 C27 C28 C23 -4.4(11) . . . . ?
C33 C27 C28 C23 -179.5(7) . . . . ?
C24 C23 C28 C27 3.6(11) . . . . ?
C22 C23 C28 C27 179.7(7) . . . . ?
C24 C25 C29 O15 -147.5(9) . . . . ?
C26 C25 C29 O15 36.8(13) . . . . ?
C24 C25 C29 N5 28.4(14) . . . . ?
C26 C25 C29 N5 -147.3(9) . . . . ?
N5 C31 C32 O14 -21.9(14) . . . . ?
C30 C31 C32 O14 100.3(11) . . . . ?
N5 C31 C32 O13 156.9(9) . . . . ?
C30 C31 C32 O13 -80.9(12) . . . . ?
C28 C27 C33 O18 22.5(11) . . . . ?
C26 C27 C33 O18 -152.4(8) . . . . ?
C28 C27 C33 N6 -156.0(7) . . . . ?
C26 C27 C33 N6 29.1(11) . . . . ?
N6 C35 C36 O17 -35.6(10) . . . . ?
C34 C35 C36 O17 89.0(9) . . . . ?
N6 C35 C36 O16 153.2(7) . . . . ?
C34 C35 C36 O16 -82.2(10) . . . . ?
O20 C37 C38 N7 -26.9(9) . . . . ?
O19 C37 C38 N7 156.1(6) . . . . ?
O20 C37 C38 C39 93.6(8) . . . . ?
O19 C37 C38 C39 -83.4(8) . . . . ?
O21 C40 C41 C42 27.9(10) . . . . ?
N7 C40 C41 C42 -151.7(7) . . . . ?
O21 C40 C41 C46 -154.1(7) . . . . ?
N7 C40 C41 C46 26.2(10) . . . . ?
C46 C41 C42 C43 1.6(11) . . . . ?
C40 C41 C42 C43 179.6(6) . . . . ?
C41 C42 C43 C44 -1.2(11) . . . . ?
C41 C42 C43 C47 175.4(7) . . . . ?
C42 C43 C44 C45 0.7(12) . . . . ?
C47 C43 C44 C45 -176.2(8) . . . . ?
C43 C44 C45 C46 -0.6(12) . . . . ?
C43 C44 C45 C51 -179.5(7) . . . . ?
C44 C45 C46 C41 0.9(11) . . . . ?
C51 C45 C46 C41 179.9(6) . . . . ?
C42 C41 C46 C45 -1.5(10) . . . . ?
C40 C41 C46 C45 -179.4(6) . . . . ?
C42 C43 C47 O24 -148.7(8) . . . . ?
C44 C43 C47 O24 27.9(12) . . . . ?
C42 C43 C47 N8 31.8(11) . . . . ?
C44 C43 C47 N8 -151.6(7) . . . . ?
N8 C49 C50 O23 -29.2(10) . . . . ?
C48 C49 C50 O23 91.2(8) . . . . ?
N8 C49 C50 O22 153.8(7) . . . . ?
C48 C49 C50 O22 -85.7(9) . . . . ?
C44 C45 C51 O27 -151.6(8) . . . . ?
C46 C45 C51 O27 29.4(11) . . . . ?
C44 C45 C51 N9 28.3(11) . . . . ?
C46 C45 C51 N9 -150.7(7) . . . . ?
N9 C53 C54 O26 -26.7(10) . . . . ?
C52 C53 C54 O26 94.5(8) . . . . ?
N9 C53 C54 O25 155.0(7) . . . . ?
C52 C53 C54 O25 -83.8(8) . . . . ?
O28 C55 C56 N10 155.6(7) . . . . ?
O29 C55 C56 N10 -26.5(10) . . . . ?
O28 C55 C56 C57 -86.8(9) . . . . ?
O29 C55 C56 C57 91.0(9) . . . . ?
O30 C58 C59 C64 -146.5(8) . . . . ?
N10 C58 C59 C64 32.5(11) . . . . ?
O30 C58 C59 C60 31.0(11) . . . . ?
N10 C58 C59 C60 -150.1(7) . . . . ?
C64 C59 C60 C61 -1.7(11) . . . . ?
C58 C59 C60 C61 -179.3(7) . . . . ?
C59 C60 C61 C62 0.9(11) . . . . ?
C59 C60 C61 C65 -178.5(7) . . . . ?
C60 C61 C62 C63 0.6(10) . . . . ?
C65 C61 C62 C63 -179.9(6) . . . . ?
C61 C62 C63 C64 -1.4(10) . . . . ?
C61 C62 C63 C69 177.0(6) . . . . ?
C60 C59 C64 C63 1.0(11) . . . . ?
C58 C59 C64 C63 178.4(7) . . . . ?
C62 C63 C64 C59 0.6(11) . . . . ?
C69 C63 C64 C59 -177.8(6) . . . . ?
C60 C61 C65 O33 -142.7(7) . . . . ?
C62 C61 C65 O33 37.8(10) . . . . ?
C60 C61 C65 N11 35.9(10) . . . . ?
C62 C61 C65 N11 -143.6(7) . . . . ?
N11 C67 C68 O31 157.2(7) . . . . ?
C66 C67 C68 O31 -81.2(8) . . . . ?
N11 C67 C68 O32 -25.4(10) . . . . ?
C66 C67 C68 O32 96.2(8) . . . . ?
C64 C63 C69 O36 36.4(9) . . . . ?
C62 C63 C69 O36 -142.0(7) . . . . ?
C64 C63 C69 N12 -148.0(6) . . . . ?
C62 C63 C69 N12 33.7(9) . . . . ?
N12 C71 C72 O35 -22.0(9) . . . . ?
C70 C71 C72 O35 99.9(7) . . . . ?
N12 C71 C72 O34 157.3(6) . . . . ?
C70 C71 C72 O34 -80.8(7) . . . . ?
O3 C4 N1 C2 -3.8(14) . . . . ?
C5 C4 N1 C2 176.1(7) . . . . ?
C1 C2 N1 C4 -68.8(11) . . . . ?
C3 C2 N1 C4 167.0(9) . . . . ?
O6 C11 N2 C13 0.2(12) . . . . ?
C7 C11 N2 C13 -178.2(6) . . . . ?
C14 C13 N2 C11 -91.3(9) . . . . ?
C12 C13 N2 C11 149.2(7) . . . . ?
O9 C15 N3 C17 -6.1(11) . . . . ?
C9 C15 N3 C17 175.1(6) . . . . ?
C18 C17 N3 C15 -73.1(9) . . . . ?
C16 C17 N3 C15 160.9(7) . . . . ?
O12 C22 N4 C20 -0.6(13) . . . . ?
C23 C22 N4 C20 175.7(6) . . . . ?
C21 C20 N4 C22 159.9(8) . . . . ?
C19 C20 N4 C22 -78.9(9) . . . . ?
O15 C29 N5 C31 -6.1(16) . . . . ?
C25 C29 N5 C31 178.5(9) . . . . ?
C30 C31 N5 C29 165.1(9) . . . . ?
C32 C31 N5 C29 -75.5(13) . . . . ?
O18 C33 N6 C35 -4.0(11) . . . . ?
C27 C33 N6 C35 174.5(6) . . . . ?
C34 C35 N6 C33 169.5(8) . . . . ?
C36 C35 N6 C33 -65.5(9) . . . . ?
O21 C40 N7 C38 -2.7(10) . . . . ?
C41 C40 N7 C38 176.9(6) . . . . ?
C39 C38 N7 C40 178.2(7) . . . . ?
C37 C38 N7 C40 -65.1(8) . . . . ?
O24 C47 N8 C49 -1.0(12) . . . . ?
C43 C47 N8 C49 178.5(6) . . . . ?
C48 C49 N8 C47 165.1(8) . . . . ?
C50 C49 N8 C47 -74.6(9) . . . . ?
O27 C51 N9 C53 -5.1(13) . . . . ?
C45 C51 N9 C53 175.0(7) . . . . ?
C52 C53 N9 C51 171.5(8) . . . . ?
C54 C53 N9 C51 -69.9(10) . . . . ?
O30 C58 N10 C56 -6.3(12) . . . . ?
C59 C58 N10 C56 174.8(7) . . . . ?
C55 C56 N10 C58 -79.1(10) . . . . ?
C57 C56 N10 C58 161.2(8) . . . . ?
O33 C65 N11 C67 -5.1(11) . . . . ?
C61 C65 N11 C67 176.3(6) . . . . ?
C66 C67 N11 C65 157.6(7) . . . . ?
C68 C67 N11 C65 -80.9(9) . . . . ?
O36 C69 N12 C71 -7.8(10) . . . . ?
C63 C69 N12 C71 176.8(5) . . . . ?
C70 C71 N12 C69 156.0(6) . . . . ?
C72 C71 N12 C69 -81.5(7) . . . . ?
O2 C1 O1 Cu1 2.4(9) . . . . ?
C2 C1 O1 Cu1 178.8(5) . . . . ?
O34 Cu1 O1 C1 -95.0(5) . . . . ?
O10 Cu1 O1 C1 74.8(5) . . . . ?
O13 Cu1 O1 C1 -8.4(13) 8_665 . . . ?
O37 Cu1 O1 C1 167.1(5) . . . . ?
Cu2 Cu1 O1 C1 -10.3(5) . . . . ?
O1 C1 O2 Cu2 12.2(10) . . . . ?
C2 C1 O2 Cu2 -164.2(5) . . . . ?
O14 Cu2 O2 C1 -14.2(14) 8_665 . . . ?
O11 Cu2 O2 C1 -97.7(6) . . . . ?
O35 Cu2 O2 C1 68.3(6) . . . . ?
O38 Cu2 O2 C1 166.3(6) . . . . ?
Cu1 Cu2 O2 C1 -15.0(6) . . . . ?
O5 C14 O4 Cu3 13.1(11) . . . . ?
C13 C14 O4 Cu3 -166.8(5) . . . . ?
O16 Cu3 O4 C14 -101.9(6) . . . . ?
O19 Cu3 O4 C14 66.2(6) . . . . ?
O31 Cu3 O4 C14 -16.9(14) 8_665 . . . ?
O39 Cu3 O4 C14 165.0(6) . . . . ?
Cu4 Cu3 O4 C14 -17.0(6) . . . . ?
O4 C14 O5 Cu4 4.2(11) . . . . ?
C13 C14 O5 Cu4 -175.8(5) . . . . ?
O32 Cu4 O5 C14 -15.5(13) 8_665 . . . ?
O17 Cu4 O5 C14 69.4(6) . . . . ?
O20 Cu4 O5 C14 -96.9(6) . . . . ?
O40 Cu4 O5 C14 167.2(6) . . . . ?
Cu3 Cu4 O5 C14 -13.2(6) . . . . ?
O8 C18 O7 Cu5 2.8(10) . . . . ?
C17 C18 O7 Cu5 -179.0(5) . . . . ?
O22 Cu5 O7 C18 -13.8(15) 8_665 . . . ?
O25 Cu5 O7 C18 -93.3(6) . . . . ?
O28 Cu5 O7 C18 76.3(6) . . . . ?
O41 Cu5 O7 C18 173.1(5) . . . . ?
Cu6 Cu5 O7 C18 -9.2(5) . . . . ?
O7 C18 O8 Cu6 10.0(10) . . . . ?
C17 C18 O8 Cu6 -168.3(5) . . . . ?
O29 Cu6 O8 C18 -94.9(6) . . . . ?
O26 Cu6 O8 C18 71.2(6) . . . . ?
O23 Cu6 O8 C18 -7.5(13) 8_665 . . . ?
O42 Cu6 O8 C18 171.3(6) . . . . ?
Cu5 Cu6 O8 C18 -12.6(5) . . . . ?
O11 C19 O10 Cu1 8.2(11) . . . . ?
C20 C19 O10 Cu1 -178.3(5) . . . . ?
O34 Cu1 O10 C19 -23.4(16) . . . . ?
O1 Cu1 O10 C19 -98.0(6) . . . . ?
O13 Cu1 O10 C19 69.8(6) 8_665 . . . ?
O37 Cu1 O10 C19 166.0(6) . . . . ?
Cu2 Cu1 O10 C19 -13.9(6) . . . . ?
O10 C19 O11 Cu2 7.7(12) . . . . ?
C20 C19 O11 Cu2 -165.8(5) . . . . ?
O14 Cu2 O11 C19 -97.1(6) 8_665 . . . ?
O35 Cu2 O11 C19 -10.8(13) . . . . ?
O2 Cu2 O11 C19 69.8(6) . . . . ?
O38 Cu2 O11 C19 167.4(6) . . . . ?
Cu1 Cu2 O11 C19 -13.7(6) . . . . ?
O14 C32 O13 Cu1 3.8(16) . . . 8_665 ?
C31 C32 O13 Cu1 -174.7(6) . . . 8_665 ?
O13 C32 O14 Cu2 11.0(17) . . . 8_665 ?
C31 C32 O14 Cu2 -170.5(6) . . . 8_665 ?
O17 C36 O16 Cu3 10.9(10) . . . . ?
C35 C36 O16 Cu3 -178.7(5) . . . . ?
O19 Cu3 O16 C36 -11.6(14) . . . . ?
O31 Cu3 O16 C36 -100.5(6) 8_665 . . . ?
O4 Cu3 O16 C36 67.6(6) . . . . ?
O39 Cu3 O16 C36 162.8(6) . . . . ?
Cu4 Cu3 O16 C36 -15.9(5) . . . . ?
O16 C36 O17 Cu4 6.4(11) . . . . ?
C35 C36 O17 Cu4 -163.9(5) . . . . ?
O32 Cu4 O17 C36 69.6(6) 8_665 . . . ?
O20 Cu4 O17 C36 -18.8(12) . . . . ?
O5 Cu4 O17 C36 -98.0(6) . . . . ?
O40 Cu4 O17 C36 164.1(6) . . . . ?
Cu3 Cu4 O17 C36 -13.8(6) . . . . ?
O20 C37 O19 Cu3 5.1(10) . . . . ?
C38 C37 O19 Cu3 -178.3(4) . . . . ?
O16 Cu3 O19 C37 -17.3(14) . . . . ?
O31 Cu3 O19 C37 71.6(5) 8_665 . . . ?
O4 Cu3 O19 C37 -96.6(5) . . . . ?
O39 Cu3 O19 C37 168.4(5) . . . . ?
Cu4 Cu3 O19 C37 -13.0(5) . . . . ?
O19 C37 O20 Cu4 11.8(10) . . . . ?
C38 C37 O20 Cu4 -164.7(4) . . . . ?
O32 Cu4 O20 C37 -99.5(5) 8_665 . . . ?
O17 Cu4 O20 C37 -11.1(12) . . . . ?
O5 Cu4 O20 C37 68.3(5) . . . . ?
O40 Cu4 O20 C37 166.0(5) . . . . ?
Cu3 Cu4 O20 C37 -16.0(5) . . . . ?
O23 C50 O22 Cu5 3.7(11) . . . 8_665 ?
C49 C50 O22 Cu5 -179.8(5) . . . 8_665 ?
O22 C50 O23 Cu6 9.1(10) . . . 8_665 ?
C49 C50 O23 Cu6 -167.4(5) . . . 8_665 ?
O26 C54 O25 Cu5 2.8(10) . . . . ?
C53 C54 O25 Cu5 -179.1(5) . . . . ?
O22 Cu5 O25 C54 -93.3(5) 8_665 . . . ?
O7 Cu5 O25 C54 76.7(5) . . . . ?
O28 Cu5 O25 C54 -7.6(15) . . . . ?
O41 Cu5 O25 C54 171.0(5) . . . . ?
Cu6 Cu5 O25 C54 -9.2(5) . . . . ?
O25 C54 O26 Cu6 9.8(10) . . . . ?
C53 C54 O26 Cu6 -168.3(5) . . . . ?
O29 Cu6 O26 C54 -5.8(12) . . . . ?
O8 Cu6 O26 C54 -94.9(6) . . . . ?
O23 Cu6 O26 C54 72.3(6) 8_665 . . . ?
O42 Cu6 O26 C54 168.8(6) . . . . ?
Cu5 Cu6 O26 C54 -12.5(5) . . . . ?
O29 C55 O28 Cu5 7.7(10) . . . . ?
C56 C55 O28 Cu5 -174.8(5) . . . . ?
O22 Cu5 O28 C55 70.8(6) 8_665 . . . ?
O7 Cu5 O28 C55 -99.0(6) . . . . ?
O25 Cu5 O28 C55 -14.6(15) . . . . ?
O41 Cu5 O28 C55 166.7(5) . . . . ?
Cu6 Cu5 O28 C55 -13.0(5) . . . . ?
O28 C55 O29 Cu6 7.5(11) . . . . ?
C56 C55 O29 Cu6 -170.1(5) . . . . ?
O26 Cu6 O29 C55 -19.9(12) . . . . ?
O8 Cu6 O29 C55 69.1(6) . . . . ?
O23 Cu6 O29 C55 -97.9(6) 8_665 . . . ?
O42 Cu6 O29 C55 165.4(6) . . . . ?
Cu5 Cu6 O29 C55 -13.2(5) . . . . ?
O32 C68 O31 Cu3 12.1(10) . . . 8_665 ?
C67 C68 O31 Cu3 -170.7(5) . . . 8_665 ?
O31 C68 O32 Cu4 4.3(10) . . . 8_665 ?
C67 C68 O32 Cu4 -172.9(5) . . . 8_665 ?
O35 C72 O34 Cu1 4.1(10) . . . . ?
C71 C72 O34 Cu1 -175.2(4) . . . . ?
O10 Cu1 O34 C72 -1.4(15) . . . . ?
O1 Cu1 O34 C72 73.2(5) . . . . ?
O13 Cu1 O34 C72 -94.5(5) 8_665 . . . ?
O37 Cu1 O34 C72 169.1(5) . . . . ?
Cu2 Cu1 O34 C72 -10.9(5) . . . . ?
O34 C72 O35 Cu2 10.4(10) . . . . ?
C71 C72 O35 Cu2 -170.4(4) . . . . ?
O14 Cu2 O35 C72 69.3(6) 8_665 . . . ?
O11 Cu2 O35 C72 -16.9(13) . . . . ?
O2 Cu2 O35 C72 -97.7(6) . . . . ?
O38 Cu2 O35 C72 164.9(6) . . . . ?
Cu1 Cu2 O35 C72 -14.0(5) . . . . ?

_chemical_absolute_configuration rmad
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.079

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.024 -0.011 -0.030 7872 1470 ' '
2 0.244 0.244 0.500 1224 249 ' '
3 0.256 0.744 0.000 1224 249 ' '
4 0.744 0.256 1.000 1224 250 ' '
5 0.756 0.756 0.500 1224 248 ' '
_platon_squeeze_details          
;
;

