# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038148'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 Cl2 Cu4 N8 O43'
_chemical_formula_weight         2056.39
_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 0.0180 0.0090 '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'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 2 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'

_cell_length_a                   26.9516(2)
_cell_length_b                   26.9516(2)
_cell_length_c                   13.0398(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8202.96(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.00(14)
_cell_measurement_reflns_used    7772
_cell_measurement_theta_min      3.2758
_cell_measurement_theta_max      62.3700

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(14)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16318
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         62.48
_reflns_number_total             8177
_reflns_number_gt                7755
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.1071P)²+5.8635P] 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   0.02(3)
_refine_ls_number_reflns         8177
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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 0.65001(4) 0.0000 0.5000 0.0445(3) Uani 1 2 d S . .
Cu2 Cu 0.55480(4) 0.0000 0.5000 0.0316(2) Uani 1 2 d S . .
Cu3 Cu 0.34353(4) 0.0000 0.5000 0.0471(3) Uani 1 2 d S . .
Cu4 Cu 0.24801(5) 0.0000 0.5000 0.0889(6) Uani 1 2 d S . .
O1 O 0.3029(2) 0.0853(2) 0.4979(5) 0.0846(17) Uani 1 1 d . . .
O2 O 0.38483(18) 0.08200(15) 0.4909(3) 0.0538(10) Uani 1 1 d . A .
O3 O 0.5113(2) 0.23704(16) 0.5403(3) 0.0586(11) Uani 1 1 d . A .
O4 O 0.39108(19) 0.1449(2) 0.2765(4) 0.0664(11) Uani 1 1 d . A .
O5 O 0.67554(16) 0.17921(16) 0.3697(3) 0.0525(9) Uani 1 1 d . . .
O6 O 0.5518(2) 0.0868(2) 0.1061(3) 0.0668(13) Uani 1 1 d . A .
O7 O 0.57987(14) 0.04295(13) 0.3744(2) 0.0350(7) Uani 1 1 d . A .
O8 O 0.66194(17) 0.04270(16) 0.3684(3) 0.0484(9) Uani 1 1 d . . .
O9 O 0.52294(18) -0.07043(15) 0.4211(3) 0.0471(8) Uani 1 1 d . B .
O10 O 0.6057(2) -0.07078(17) 0.4213(3) 0.0598(11) Uani 1 1 d . . .
O11 O 0.4027(2) -0.20911(18) 0.3513(3) 0.0702(13) Uani 1 1 d . B .
O12 O 0.5486(4) -0.0660(2) 0.1707(4) 0.105(3) Uani 1 1 d . . .
O13 O 0.2495(5) -0.1283(3) 0.2404(10) 0.165(5) Uani 1 1 d . B .
O14 O 0.3975(4) 0.0258(2) 0.1027(4) 0.123(3) Uani 1 1 d . . .
O15 O 0.2523(3) -0.0022(2) 0.3502(6) 0.103(2) Uani 1 1 d . . .
O16 O 0.3329(2) -0.00628(17) 0.3537(3) 0.0614(11) Uani 1 1 d . A .
O17 O 0.7290(3) 0.0000 0.5000 0.089(3) Uani 1 2 d S . .
H17 H 0.7390 -0.0211 0.5445 0.136 Uiso 0.50 1 d P . .
O18 O 0.1705(4) 0.0000 0.5000 0.169(7) Uani 1 2 d S . .
H18 H 0.1458 -0.0105 0.5539 0.185 Uiso 0.50 1 d P . .
N1 N 0.4416(2) 0.18979(18) 0.4205(4) 0.0529(11) Uani 1 1 d . A .
N2 N 0.61979(18) 0.12690(16) 0.2322(3) 0.0351(8) Uani 1 1 d . A .
N3 N 0.4832(3) -0.14379(19) 0.2667(3) 0.0587(14) Uani 1 1 d . B .
N4 N 0.3141(6) -0.0466(3) 0.1629(7) 0.116(4) Uani 1 1 d . A .
C1 C 0.3563(3) 0.1078(2) 0.4884(6) 0.0622(17) Uani 1 1 d . A .
C2 C 0.3588(4) 0.2025(3) 0.4564(9) 0.091(3) Uani 1 1 d . A .
H2A H 0.3205 0.1731 0.4347 0.137 Uiso 1 1 d . . .
H2B H 0.3784 0.2290 0.3998 0.137 Uiso 1 1 d . . .
H2C H 0.3556 0.2238 0.5148 0.137 Uiso 1 1 d . . .
C3 C 0.3932(3) 0.1740(2) 0.4895(6) 0.0617(16) Uani 1 1 d . . .
H3 H 0.4084 0.1870 0.5600 0.075 Uiso 1 1 d . . .
C4 C 0.4361(2) 0.1743(2) 0.3200(5) 0.0504(13) Uani 1 1 d . . .
C5 C 0.4951(2) 0.1968(2) 0.2739(4) 0.0463(11) Uani 1 1 d . A .
H5 H 0.5025 0.2247 0.2171 0.055 Uiso 1 1 d . . .
C6 C 0.4986(3) 0.2204(2) 0.4548(5) 0.0486(13) Uani 1 1 d . . .
C7 C 0.5367(2) 0.2263(2) 0.3663(4) 0.0427(11) Uani 1 1 d . A .
H7 H 0.5637 0.2676 0.3512 0.049 Uiso 1 1 d . . .
C8 C 0.5017(2) 0.1457(2) 0.2364(4) 0.0437(11) Uani 1 1 d . . .
H8 H 0.4741 0.1242 0.1799 0.052 Uiso 1 1 d . . .
C9 C 0.4931(2) 0.1073(2) 0.3260(4) 0.0447(12) Uani 1 1 d . A .
H9 H 0.4645 0.0680 0.3274 0.053 Uiso 1 1 d . . .
C10 C 0.5287(2) 0.1328(2) 0.4031(4) 0.0426(11) Uani 1 1 d . . .
H10 H 0.5278 0.1130 0.4638 0.050 Uiso 1 1 d . . .
C11 C 0.5704(2) 0.1954(2) 0.3886(4) 0.0401(11) Uani 1 1 d . A .
H11 H 0.5958 0.2121 0.4499 0.048 Uiso 1 1 d . . .
C12 C 0.5763(3) 0.1230(2) 0.1708(3) 0.0449(12) Uani 1 1 d . . .
C13 C 0.5643(3) 0.1706(2) 0.2003(4) 0.0458(12) Uani 1 1 d . A .
H13 H 0.5725 0.1973 0.1416 0.055 Uiso 1 1 d . . .
C14 C 0.6055(2) 0.2016(2) 0.2914(3) 0.0401(10) Uani 1 1 d . . .
H14 H 0.6321 0.2428 0.2747 0.047 Uiso 1 1 d . . .
C15 C 0.6386(2) 0.1705(2) 0.3049(4) 0.0392(10) Uani 1 1 d . A .
C16 C 0.6402(3) 0.0854(2) 0.2292(4) 0.0468(12) Uani 1 1 d . . .
H16 H 0.6171 0.0558 0.1763 0.056 Uiso 1 1 d . . .
C17 C 0.7024(3) 0.1129(3) 0.1975(5) 0.0581(15) Uani 1 1 d . A .
H17A H 0.7261 0.1426 0.2472 0.087 Uiso 1 1 d . . .
H17B H 0.7072 0.1301 0.1294 0.087 Uiso 1 1 d . . .
H17C H 0.7139 0.0837 0.1953 0.087 Uiso 1 1 d . . .
C18 C 0.6276(2) 0.05473(18) 0.3350(4) 0.0376(10) Uani 1 1 d . A .
C19 C 0.5539(3) -0.0903(2) 0.3962(4) 0.0502(14) Uani 1 1 d . B .
C20 C 0.5245(3) -0.1460(2) 0.3346(4) 0.0569(15) Uani 1 1 d . . .
H20 H 0.5023 -0.1778 0.3841 0.070 Uiso 1 1 d . . .
C21 C 0.5656(5) -0.1603(3) 0.2803(6) 0.087(3) Uani 1 1 d . B .
H21A H 0.5922 -0.1612 0.3298 0.129 Uiso 1 1 d . . .
H21B H 0.5436 -0.1981 0.2472 0.129 Uiso 1 1 d . . .
H21C H 0.5867 -0.1314 0.2275 0.129 Uiso 1 1 d . . .
C22 C 0.4268(4) -0.1754(3) 0.2798(4) 0.075(3) Uani 1 1 d . . .
C23 C 0.3968(4) -0.1622(3) 0.1960(5) 0.082(3) Uani 1 1 d . B .
H23 H 0.3758 -0.1957 0.1499 0.100 Uiso 1 1 d . . .
C24 C 0.4437(6) -0.1128(3) 0.1401(4) 0.099(4) Uani 1 1 d . . .
H24 H 0.4428 -0.1228 0.0657 0.108 Uiso 1 1 d . . .
C25 C 0.4999(5) -0.1024(3) 0.1881(4) 0.078(3) Uani 1 1 d . B .
C26 C 0.3553(4) -0.1448(3) 0.2413(6) 0.094(3) Uani 1 1 d . . .
H26 H 0.3235 -0.1771 0.2797 0.100 Uiso 1 1 d . . .
C27 C 0.3895(4) -0.0935(3) 0.3119(5) 0.0660(19) Uani 1 1 d . B .
H27 H 0.3797 -0.0932 0.3814 0.079 Uiso 1 1 d . . .
C28 C 0.4334(3) -0.0496(2) 0.2685(4) 0.0620(18) Uani 1 1 d . . .
H28 H 0.4589 -0.0162 0.3046 0.075 Uiso 1 1 d . . .
C29 C 0.4398(5) -0.0582(3) 0.1515(4) 0.088(3) Uani 1 1 d . B .
H29 H 0.4731 -0.0241 0.1201 0.103 Uiso 1 1 d . . .
C30 C 0.2918(7) -0.1031(4) 0.1920(10) 0.122(5) Uani 1 1 d . . .
C31 C 0.3326(6) -0.1236(3) 0.1533(7) 0.116(5) Uani 1 1 d . B .
H31 H 0.3124 -0.1548 0.1016 0.126 Uiso 1 1 d . . .
C32 C 0.3849(5) -0.0711(3) 0.1032(5) 0.096(3) Uani 1 1 d . . .
H32 H 0.3855 -0.0781 0.0274 0.116 Uiso 1 1 d . . .
C33 C 0.3673(8) -0.0230(4) 0.1212(5) 0.126(6) Uani 1 1 d . A .
C34 C 0.2913(5) -0.0102(4) 0.1921(7) 0.107(4) Uani 1 1 d . . .
H34 H 0.3186 0.0294 0.1657 0.125 Uiso 1 1 d . . .
C35 C 0.2320(8) -0.0293(6) 0.1406(14) 0.175(8) Uani 1 1 d . A .
H35A H 0.2043 -0.0679 0.1646 0.231 Uiso 1 1 d . . .
H35B H 0.2360 -0.0297 0.0662 0.231 Uiso 1 1 d . . .
H35C H 0.2189 -0.0026 0.1595 0.231 Uiso 1 1 d . . .
C36 C 0.2932(4) -0.0058(3) 0.3096(7) 0.079(2) Uani 1 1 d . A .
Cl1 Cl 0.46329(10) -0.24674(9) 0.01404(17) 0.0862(6) Uani 1 1 d . . .
O37 O 0.5129(7) -0.1908(5) 0.0288(8) 0.235(9) Uani 1 1 d . . .
O38 O 0.4386(9) -0.2626(6) 0.1096(15) 0.292(12) Uani 1 1 d . . .
O24B O 0.4854(10) -0.2812(10) -0.0147(10) 0.274(11) Uani 1 1 d . . .
O24A O 0.4429(4) -0.2494(4) -0.0966(8) 0.154(4) Uani 1 1 d . . .
O19B O 0.4317(6) 0.0000 0.5000 0.046(3) Uani 0.50 2 d SP A 2
O19A O 0.4677(6) 0.0000 0.5000 0.054(3) Uani 0.50 2 d SP B 1


_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 O10 1.959(5) . ?
Cu1 O10 1.959(5) 4_556 ?
Cu1 O8 2.001(3) 4_556 ?
Cu1 O8 2.001(3) . ?
Cu1 O17 2.129(7) . ?
Cu1 Cu2 2.5660(14) . ?
Cu2 O7 1.923(3) 4_556 ?
Cu2 O7 1.923(3) . ?
Cu2 O9 1.941(3) . ?
Cu2 O9 1.941(3) 4_556 ?
Cu2 O19A 2.347(16) . ?
Cu3 O2 1.918(3) 4_556 ?
Cu3 O2 1.918(3) . ?
Cu3 O16 1.924(4) 4_556 ?
Cu3 O16 1.924(4) . ?
Cu3 O19B 2.377(16) . ?
Cu3 Cu4 2.5743(18) . ?
Cu4 O15 1.959(8) 4_556 ?
Cu4 O15 1.959(8) . ?
Cu4 O1 2.018(5) 4_556 ?
Cu4 O1 2.018(5) . ?
Cu4 O18 2.088(11) . ?
O1 C1 1.256(9) . ?
O2 C1 1.269(8) . ?
O3 C6 1.187(7) . ?
O4 C4 1.209(7) . ?
O5 C15 1.235(6) . ?
O6 C12 1.206(7) . ?
O7 C18 1.269(6) . ?
O8 C18 1.205(6) . ?
O9 C19 1.240(8) . ?
O10 C19 1.266(8) . ?
O11 C22 1.236(9) . ?
O12 C25 1.203(13) . ?
O13 C30 1.18(2) . ?
O14 C33 1.175(13) . ?
O15 C36 1.270(13) . ?
O16 C36 1.222(9) . ?
O17 H17 0.941(4) . ?
O18 H18 0.911(6) . ?
N1 C4 1.360(8) . ?
N1 C6 1.404(8) . ?
N1 C3 1.462(8) . ?
N2 C12 1.378(7) . ?
N2 C15 1.393(6) . ?
N2 C16 1.473(7) . ?
N3 C22 1.331(11) . ?
N3 C25 1.412(8) . ?
N3 C20 1.447(10) . ?
N4 C33 1.360(18) . ?
N4 C30 1.382(12) . ?
N4 C34 1.445(16) . ?
C1 C3 1.549(8) . ?
C2 C3 1.536(10) . ?
C2 H2A 0.977(10) . ?
C2 H2B 0.977(8) . ?
C2 H2C 0.982(9) . ?
C3 H3 0.996(8) . ?
C4 C5 1.513(8) . ?
C5 C8 1.555(8) . ?
C5 C7 1.565(7) . ?
C5 H5 1.001(5) . ?
C6 C7 1.500(8) . ?
C7 C11 1.536(7) . ?
C7 H7 0.998(5) . ?
C8 C9 1.500(8) . ?
C8 C13 1.545(8) . ?
C8 H8 1.000(5) . ?
C9 C10 1.321(8) . ?
C9 H9 0.948(5) . ?
C10 C11 1.499(7) . ?
C10 H10 0.947(5) . ?
C11 C14 1.540(8) . ?
C11 H11 1.002(5) . ?
C12 C13 1.523(8) . ?
C13 C14 1.555(7) . ?
C13 H13 0.996(5) . ?
C14 C15 1.510(8) . ?
C14 H14 0.998(5) . ?
C16 C17 1.513(8) . ?
C16 C18 1.556(7) . ?
C16 H16 1.001(6) . ?
C17 H17A 0.978(7) . ?
C17 H17B 0.980(5) . ?
C17 H17C 0.980(7) . ?
C19 C20 1.529(8) . ?
C20 C21 1.517(11) . ?
C20 H20 0.998(5) . ?
C21 H21A 0.974(11) . ?
C21 H21B 0.986(9) . ?
C21 H21C 0.980(8) . ?
C22 C23 1.502(9) . ?
C23 C24 1.490(13) . ?
C23 C26 1.532(15) . ?
C23 H23 0.993(6) . ?
C24 C25 1.530(16) . ?
C24 C29 1.535(10) . ?
C24 H24 1.004(5) . ?
C26 C27 1.529(9) . ?
C26 C31 1.539(9) . ?
C26 H26 0.999(9) . ?
C27 C28 1.312(10) . ?
C27 H27 0.944(7) . ?
C28 C29 1.564(8) . ?
C28 H28 0.942(6) . ?
C29 C32 1.482(15) . ?
C29 H29 0.996(9) . ?
C30 C31 1.54(2) . ?
C31 C32 1.556(17) . ?
C31 H31 1.000(6) . ?
C32 C33 1.604(14) . ?
C32 H32 1.008(6) . ?
C34 C36 1.535(13) . ?
C34 C35 1.564(16) . ?
C34 H34 1.007(11) . ?
C35 H35A 0.980(16) . ?
C35 H35B 0.977(19) . ?
C35 H35C 0.978(19) . ?
Cl1 O38 1.376(12) . ?
Cl1 O24B 1.383(12) . ?
Cl1 O37 1.443(11) . ?
Cl1 O24A 1.533(9) . ?

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
O10 Cu1 O10 166.0(3) . 4_556 ?
O10 Cu1 O8 90.78(16) . 4_556 ?
O10 Cu1 O8 87.45(17) 4_556 4_556 ?
O10 Cu1 O8 87.45(17) . . ?
O10 Cu1 O8 90.78(16) 4_556 . ?
O8 Cu1 O8 165.4(2) 4_556 . ?
O10 Cu1 O17 97.02(13) . . ?
O10 Cu1 O17 97.02(13) 4_556 . ?
O8 Cu1 O17 97.29(11) 4_556 . ?
O8 Cu1 O17 97.29(11) . . ?
O10 Cu1 Cu2 82.98(13) . . ?
O10 Cu1 Cu2 82.98(13) 4_556 . ?
O8 Cu1 Cu2 82.71(11) 4_556 . ?
O8 Cu1 Cu2 82.71(11) . . ?
O17 Cu1 Cu2 180.0 . . ?
O7 Cu2 O7 174.2(2) 4_556 . ?
O7 Cu2 O9 90.43(14) 4_556 . ?
O7 Cu2 O9 89.30(14) . . ?
O7 Cu2 O9 89.30(14) 4_556 4_556 ?
O7 Cu2 O9 90.43(14) . 4_556 ?
O9 Cu2 O9 174.7(3) . 4_556 ?
O7 Cu2 O19A 92.89(10) 4_556 . ?
O7 Cu2 O19A 92.89(10) . . ?
O9 Cu2 O19A 92.67(13) . . ?
O9 Cu2 O19A 92.67(13) 4_556 . ?
O7 Cu2 Cu1 87.11(10) 4_556 . ?
O7 Cu2 Cu1 87.11(10) . . ?
O9 Cu2 Cu1 87.33(13) . . ?
O9 Cu2 Cu1 87.33(13) 4_556 . ?
O19A Cu2 Cu1 180.000(1) . . ?
O2 Cu3 O2 179.5(3) 4_556 . ?
O2 Cu3 O16 90.88(18) 4_556 4_556 ?
O2 Cu3 O16 89.17(18) . 4_556 ?
O2 Cu3 O16 89.17(18) 4_556 . ?
O2 Cu3 O16 90.88(18) . . ?
O16 Cu3 O16 168.0(3) 4_556 . ?
O2 Cu3 O19B 89.76(13) 4_556 . ?
O2 Cu3 O19B 89.76(13) . . ?
O16 Cu3 O19B 95.99(15) 4_556 . ?
O16 Cu3 O19B 95.99(15) . . ?
O2 Cu3 Cu4 90.24(13) 4_556 . ?
O2 Cu3 Cu4 90.24(13) . . ?
O16 Cu3 Cu4 84.01(15) 4_556 . ?
O16 Cu3 Cu4 84.01(15) . . ?
O19B Cu3 Cu4 180.000(1) . . ?
O15 Cu4 O15 171.5(4) 4_556 . ?
O15 Cu4 O1 90.0(3) 4_556 4_556 ?
O15 Cu4 O1 88.6(3) . 4_556 ?
O15 Cu4 O1 88.6(3) 4_556 . ?
O15 Cu4 O1 90.0(3) . . ?
O1 Cu4 O1 161.1(3) 4_556 . ?
O15 Cu4 O18 94.2(2) 4_556 . ?
O15 Cu4 O18 94.2(2) . . ?
O1 Cu4 O18 99.46(14) 4_556 . ?
O1 Cu4 O18 99.46(14) . . ?
O15 Cu4 Cu3 85.8(2) 4_556 . ?
O15 Cu4 Cu3 85.8(2) . . ?
O1 Cu4 Cu3 80.54(14) 4_556 . ?
O1 Cu4 Cu3 80.54(14) . . ?
O18 Cu4 Cu3 180.0 . . ?
C1 O1 Cu4 124.2(4) . . ?
C1 O2 Cu3 118.1(4) . . ?
C18 O7 Cu2 120.2(3) . . ?
C18 O8 Cu1 122.7(3) . . ?
C19 O9 Cu2 119.8(4) . . ?
C19 O10 Cu1 123.3(4) . . ?
C36 O15 Cu4 119.0(5) . . ?
C36 O16 Cu3 123.9(6) . . ?
Cu1 O17 H17 126.0(3) . . ?
Cu4 O18 H18 125.2(5) . . ?
C4 N1 C6 114.0(5) . . ?
C4 N1 C3 124.0(5) . . ?
C6 N1 C3 122.0(5) . . ?
C12 N2 C15 113.4(4) . . ?
C12 N2 C16 123.5(4) . . ?
C15 N2 C16 122.8(4) . . ?
C22 N3 C25 114.2(7) . . ?
C22 N3 C20 123.4(5) . . ?
C25 N3 C20 121.9(7) . . ?
C33 N4 C30 113.5(12) . . ?
C33 N4 C34 119.7(8) . . ?
C30 N4 C34 125.4(14) . . ?
O1 C1 O2 126.4(5) . . ?
O1 C1 C3 118.5(5) . . ?
O2 C1 C3 114.4(6) . . ?
C3 C2 H2A 109.4(5) . . ?
C3 C2 H2B 109.6(6) . . ?
H2A C2 H2B 109.9(12) . . ?
C3 C2 H2C 109.0(10) . . ?
H2A C2 H2C 109.5(7) . . ?
H2B C2 H2C 109.5(6) . . ?
N1 C3 C2 110.9(6) . . ?
N1 C3 C1 107.2(5) . . ?
C2 C3 C1 111.9(6) . . ?
N1 C3 H3 108.4(6) . . ?
C2 C3 H3 109.1(6) . . ?
C1 C3 H3 109.2(6) . . ?
O4 C4 N1 125.0(6) . . ?
O4 C4 C5 125.8(6) . . ?
N1 C4 C5 109.2(5) . . ?
C4 C5 C8 109.4(4) . . ?
C4 C5 C7 103.8(5) . . ?
C8 C5 C7 108.7(4) . . ?
C4 C5 H5 111.8(5) . . ?
C8 C5 H5 111.4(5) . . ?
C7 C5 H5 111.4(4) . . ?
O3 C6 N1 123.1(6) . . ?
O3 C6 C7 129.1(6) . . ?
N1 C6 C7 107.8(5) . . ?
C6 C7 C11 110.8(4) . . ?
C6 C7 C5 105.1(5) . . ?
C11 C7 C5 109.8(4) . . ?
C6 C7 H7 110.4(4) . . ?
C11 C7 H7 110.0(5) . . ?
C5 C7 H7 110.6(4) . . ?
C9 C8 C13 107.2(4) . . ?
C9 C8 C5 108.7(4) . . ?
C13 C8 C5 107.1(4) . . ?
C9 C8 H8 111.2(5) . . ?
C13 C8 H8 111.2(5) . . ?
C5 C8 H8 111.3(4) . . ?
C10 C9 C8 114.4(4) . . ?
C10 C9 H9 122.7(5) . . ?
C8 C9 H9 122.9(5) . . ?
C9 C10 C11 115.5(4) . . ?
C9 C10 H10 122.3(5) . . ?
C11 C10 H10 122.2(5) . . ?
C10 C11 C7 108.7(4) . . ?
C10 C11 C14 107.5(4) . . ?
C7 C11 C14 106.4(4) . . ?
C10 C11 H11 111.3(4) . . ?
C7 C11 H11 111.4(4) . . ?
C14 C11 H11 111.2(5) . . ?
O6 C12 N2 124.6(5) . . ?
O6 C12 C13 126.7(5) . . ?
N2 C12 C13 108.7(4) . . ?
C12 C13 C8 110.9(5) . . ?
C12 C13 C14 104.5(4) . . ?
C8 C13 C14 109.4(4) . . ?
C12 C13 H13 110.5(4) . . ?
C8 C13 H13 110.4(5) . . ?
C14 C13 H13 111.0(5) . . ?
C15 C14 C11 110.2(4) . . ?
C15 C14 C13 104.6(4) . . ?
C11 C14 C13 109.6(4) . . ?
C15 C14 H14 110.4(5) . . ?
C11 C14 H14 111.2(4) . . ?
C13 C14 H14 110.7(4) . . ?
O5 C15 N2 123.1(5) . . ?
O5 C15 C14 128.1(4) . . ?
N2 C15 C14 108.8(4) . . ?
N2 C16 C17 112.2(4) . . ?
N2 C16 C18 108.4(4) . . ?
C17 C16 C18 113.3(5) . . ?
N2 C16 H16 107.7(5) . . ?
C17 C16 H16 107.3(5) . . ?
C18 C16 H16 107.7(4) . . ?
C16 C17 H17A 109.3(5) . . ?
C16 C17 H17B 109.3(6) . . ?
H17A C17 H17B 109.6(6) . . ?
C16 C17 H17C 109.4(5) . . ?
H17A C17 H17C 109.7(6) . . ?
H17B C17 H17C 109.4(6) . . ?
O8 C18 O7 127.2(4) . . ?
O8 C18 C16 118.1(5) . . ?
O7 C18 C16 114.6(4) . . ?
O9 C19 O10 126.4(5) . . ?
O9 C19 C20 115.6(6) . . ?
O10 C19 C20 117.8(5) . . ?
N3 C20 C21 113.5(5) . . ?
N3 C20 C19 108.2(5) . . ?
C21 C20 C19 114.1(7) . . ?
N3 C20 H20 106.7(6) . . ?
C21 C20 H20 106.6(5) . . ?
C19 C20 H20 107.3(4) . . ?
C20 C21 H21A 109.7(6) . . ?
C20 C21 H21B 109.2(9) . . ?
H21A C21 H21B 109.5(7) . . ?
C20 C21 H21C 109.5(7) . . ?
H21A C21 H21C 110.1(11) . . ?
H21B C21 H21C 108.9(7) . . ?
O11 C22 N3 125.4(6) . . ?
O11 C22 C23 125.1(9) . . ?
N3 C22 C23 109.4(6) . . ?
C24 C23 C22 104.5(8) . . ?
C24 C23 C26 109.8(6) . . ?
C22 C23 C26 110.7(6) . . ?
C24 C23 H23 111.0(7) . . ?
C22 C23 H23 110.8(5) . . ?
C26 C23 H23 109.8(8) . . ?
C23 C24 C25 106.5(6) . . ?
C23 C24 C29 112.0(9) . . ?
C25 C24 C29 108.7(7) . . ?
C23 C24 H24 109.7(7) . . ?
C25 C24 H24 109.5(10) . . ?
C29 C24 H24 110.3(6) . . ?
O12 C25 N3 124.7(9) . . ?
O12 C25 C24 130.3(6) . . ?
N3 C25 C24 104.9(8) . . ?
C27 C26 C23 107.9(7) . . ?
C27 C26 C31 106.6(5) . . ?
C23 C26 C31 108.3(8) . . ?
C27 C26 H26 110.7(8) . . ?
C23 C26 H26 111.5(7) . . ?
C31 C26 H26 111.7(9) . . ?
C28 C27 C26 114.7(6) . . ?
C28 C27 H27 122.5(6) . . ?
C26 C27 H27 122.7(8) . . ?
C27 C28 C29 113.9(5) . . ?
C27 C28 H28 122.9(6) . . ?
C29 C28 H28 123.2(7) . . ?
C32 C29 C24 105.8(7) . . ?
C32 C29 C28 106.1(8) . . ?
C24 C29 C28 107.5(5) . . ?
C32 C29 H29 112.0(6) . . ?
C24 C29 H29 112.5(10) . . ?
C28 C29 H29 112.3(6) . . ?
O13 C30 N4 122.9(15) . . ?
O13 C30 C31 128.9(9) . . ?
N4 C30 C31 108.2(14) . . ?
C26 C31 C30 112.1(10) . . ?
C26 C31 C32 107.6(8) . . ?
C30 C31 C32 107.2(7) . . ?
C26 C31 H31 109.9(6) . . ?
C30 C31 H31 109.7(10) . . ?
C32 C31 H31 110.2(10) . . ?
C29 C32 C31 112.3(6) . . ?
C29 C32 C33 114.3(7) . . ?
C31 C32 C33 100.1(10) . . ?
C29 C32 H32 110.6(10) . . ?
C31 C32 H32 109.5(8) . . ?
C33 C32 H32 109.5(6) . . ?
O14 C33 N4 125.6(12) . . ?
O14 C33 C32 123.9(16) . . ?
N4 C33 C32 110.5(9) . . ?
N4 C34 C36 107.8(6) . . ?
N4 C34 C35 112.0(9) . . ?
C36 C34 C35 116.3(13) . . ?
N4 C34 H34 107.2(12) . . ?
C36 C34 H34 106.3(7) . . ?
C35 C34 H34 106.8(8) . . ?
C34 C35 H35A 108.9(9) . . ?
C34 C35 H35B 109.2(19) . . ?
H35A C35 H35B 109.6(12) . . ?
C34 C35 H35C 109.5(10) . . ?
H35A C35 H35C 110(2) . . ?
H35B C35 H35C 109.9(11) . . ?
O16 C36 O15 127.1(9) . . ?
O16 C36 C34 117.7(9) . . ?
O15 C36 C34 115.2(8) . . ?
O38 Cl1 O24B 109.9(10) . . ?
O38 Cl1 O37 104.8(10) . . ?
O24B Cl1 O37 104.6(13) . . ?
O38 Cl1 O24A 137.0(11) . . ?
O24B Cl1 O24A 88.8(7) . . ?
O37 Cl1 O24A 107.3(6) . . ?

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
O10 Cu1 Cu2 O7 90.37(15) . . . 4_556 ?
O10 Cu1 Cu2 O7 -89.63(15) 4_556 . . 4_556 ?
O8 Cu1 Cu2 O7 -1.33(15) 4_556 . . 4_556 ?
O8 Cu1 Cu2 O7 178.67(15) . . . 4_556 ?
O17 Cu1 Cu2 O7 0(20) . . . 4_556 ?
O10 Cu1 Cu2 O7 -89.63(15) . . . . ?
O10 Cu1 Cu2 O7 90.37(15) 4_556 . . . ?
O8 Cu1 Cu2 O7 178.67(15) 4_556 . . . ?
O8 Cu1 Cu2 O7 -1.33(15) . . . . ?
O17 Cu1 Cu2 O7 0(21) . . . . ?
O10 Cu1 Cu2 O9 -0.20(16) . . . . ?
O10 Cu1 Cu2 O9 179.80(16) 4_556 . . . ?
O8 Cu1 Cu2 O9 -91.89(16) 4_556 . . . ?
O8 Cu1 Cu2 O9 88.11(16) . . . . ?
O17 Cu1 Cu2 O9 0(22) . . . . ?
O10 Cu1 Cu2 O9 179.80(16) . . . 4_556 ?
O10 Cu1 Cu2 O9 -0.20(16) 4_556 . . 4_556 ?
O8 Cu1 Cu2 O9 88.11(16) 4_556 . . 4_556 ?
O8 Cu1 Cu2 O9 -91.89(16) . . . 4_556 ?
O17 Cu1 Cu2 O9 0(24) . . . 4_556 ?
O10 Cu1 Cu2 O19A 0(100) . . . . ?
O10 Cu1 Cu2 O19A 0(81) 4_556 . . . ?
O8 Cu1 Cu2 O19A 0(100) 4_556 . . . ?
O8 Cu1 Cu2 O19A 0(100) . . . . ?
O17 Cu1 Cu2 O19A 0(26) . . . . ?
O2 Cu3 Cu4 O15 87.9(2) 4_556 . . 4_556 ?
O2 Cu3 Cu4 O15 -92.1(2) . . . 4_556 ?
O16 Cu3 Cu4 O15 -2.9(2) 4_556 . . 4_556 ?
O16 Cu3 Cu4 O15 177.1(2) . . . 4_556 ?
O19B Cu3 Cu4 O15 0(25) . . . 4_556 ?
O2 Cu3 Cu4 O15 -92.1(2) 4_556 . . . ?
O2 Cu3 Cu4 O15 87.9(2) . . . . ?
O16 Cu3 Cu4 O15 177.1(2) 4_556 . . . ?
O16 Cu3 Cu4 O15 -2.9(2) . . . . ?
O19B Cu3 Cu4 O15 0(25) . . . . ?
O2 Cu3 Cu4 O1 -2.8(2) 4_556 . . 4_556 ?
O2 Cu3 Cu4 O1 177.2(2) . . . 4_556 ?
O16 Cu3 Cu4 O1 -93.6(2) 4_556 . . 4_556 ?
O16 Cu3 Cu4 O1 86.4(2) . . . 4_556 ?
O19B Cu3 Cu4 O1 0(40) . . . 4_556 ?
O2 Cu3 Cu4 O1 177.2(2) 4_556 . . . ?
O2 Cu3 Cu4 O1 -2.8(2) . . . . ?
O16 Cu3 Cu4 O1 86.4(2) 4_556 . . . ?
O16 Cu3 Cu4 O1 -93.6(2) . . . . ?
O19B Cu3 Cu4 O1 0(32) . . . . ?
O2 Cu3 Cu4 O18 0(100) 4_556 . . . ?
O2 Cu3 Cu4 O18 0(40) . . . . ?
O16 Cu3 Cu4 O18 0(100) 4_556 . . . ?
O16 Cu3 Cu4 O18 0(100) . . . . ?
O19B Cu3 Cu4 O18 0(40) . . . . ?
O15 Cu4 O1 C1 92.4(7) 4_556 . . . ?
O15 Cu4 O1 C1 -79.2(7) . . . . ?
O1 Cu4 O1 C1 6.5(7) 4_556 . . . ?
O18 Cu4 O1 C1 -173.5(7) . . . . ?
Cu3 Cu4 O1 C1 6.5(7) . . . . ?
O2 Cu3 O2 C1 -179.8(5) 4_556 . . . ?
O16 Cu3 O2 C1 -83.8(5) 4_556 . . . ?
O16 Cu3 O2 C1 84.2(5) . . . . ?
O19B Cu3 O2 C1 -179.8(5) . . . . ?
Cu4 Cu3 O2 C1 0.2(5) . . . . ?
O7 Cu2 O7 C18 1.8(3) 4_556 . . . ?
O9 Cu2 O7 C18 -85.6(3) . . . . ?
O9 Cu2 O7 C18 89.1(3) 4_556 . . . ?
O19A Cu2 O7 C18 -178.2(3) . . . . ?
Cu1 Cu2 O7 C18 1.8(3) . . . . ?
O10 Cu1 O8 C18 84.6(4) . . . . ?
O10 Cu1 O8 C18 -81.5(4) 4_556 . . . ?
O8 Cu1 O8 C18 1.4(4) 4_556 . . . ?
O17 Cu1 O8 C18 -178.6(4) . . . . ?
Cu2 Cu1 O8 C18 1.4(4) . . . . ?
O7 Cu2 O9 C19 -88.7(4) 4_556 . . . ?
O7 Cu2 O9 C19 85.6(4) . . . . ?
O9 Cu2 O9 C19 -1.6(3) 4_556 . . . ?
O19A Cu2 O9 C19 178.4(3) . . . . ?
Cu1 Cu2 O9 C19 -1.6(3) . . . . ?
O10 Cu1 O10 C19 2.1(4) 4_556 . . . ?
O8 Cu1 O10 C19 84.6(4) 4_556 . . . ?
O8 Cu1 O10 C19 -80.9(4) . . . . ?
O17 Cu1 O10 C19 -177.9(4) . . . . ?
Cu2 Cu1 O10 C19 2.1(4) . . . . ?
O15 Cu4 O15 C36 3.7(5) 4_556 . . . ?
O1 Cu4 O15 C36 -76.9(5) 4_556 . . . ?
O1 Cu4 O15 C36 84.2(5) . . . . ?
O18 Cu4 O15 C36 -176.3(5) . . . . ?
Cu3 Cu4 O15 C36 3.7(5) . . . . ?
O2 Cu3 O16 C36 93.5(5) 4_556 . . . ?
O2 Cu3 O16 C36 -87.0(5) . . . . ?
O16 Cu3 O16 C36 3.1(5) 4_556 . . . ?
O19B Cu3 O16 C36 -176.9(5) . . . . ?
Cu4 Cu3 O16 C36 3.1(5) . . . . ?
Cu4 O1 C1 O2 -9.1(12) . . . . ?
Cu4 O1 C1 C3 -179.2(5) . . . . ?
Cu3 O2 C1 O1 5.0(10) . . . . ?
Cu3 O2 C1 C3 175.5(4) . . . . ?
C4 N1 C3 C2 -65.9(7) . . . . ?
C6 N1 C3 C2 117.4(7) . . . . ?
C4 N1 C3 C1 56.5(8) . . . . ?
C6 N1 C3 C1 -120.2(6) . . . . ?
O1 C1 C3 N1 -146.4(7) . . . . ?
O2 C1 C3 N1 42.2(8) . . . . ?
O1 C1 C3 C2 -24.6(10) . . . . ?
O2 C1 C3 C2 164.0(7) . . . . ?
C6 N1 C4 O4 175.3(5) . . . . ?
C3 N1 C4 O4 -1.7(8) . . . . ?
C6 N1 C4 C5 -1.4(6) . . . . ?
C3 N1 C4 C5 -178.4(5) . . . . ?
O4 C4 C5 C8 -58.4(7) . . . . ?
N1 C4 C5 C8 118.3(5) . . . . ?
O4 C4 C5 C7 -174.3(5) . . . . ?
N1 C4 C5 C7 2.3(5) . . . . ?
C4 N1 C6 O3 -179.7(5) . . . . ?
C3 N1 C6 O3 -2.6(8) . . . . ?
C4 N1 C6 C7 -0.2(6) . . . . ?
C3 N1 C6 C7 176.9(4) . . . . ?
O3 C6 C7 C11 62.6(7) . . . . ?
N1 C6 C7 C11 -116.9(5) . . . . ?
O3 C6 C7 C5 -178.9(5) . . . . ?
N1 C6 C7 C5 1.6(5) . . . . ?
C4 C5 C7 C6 -2.3(5) . . . . ?
C8 C5 C7 C6 -118.7(5) . . . . ?
C4 C5 C7 C11 116.9(5) . . . . ?
C8 C5 C7 C11 0.4(6) . . . . ?
C4 C5 C8 C9 -58.9(5) . . . . ?
C7 C5 C8 C9 53.9(6) . . . . ?
C4 C5 C8 C13 -174.4(4) . . . . ?
C7 C5 C8 C13 -61.6(5) . . . . ?
C13 C8 C9 C10 57.5(6) . . . . ?
C5 C8 C9 C10 -58.0(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 C7 56.5(6) . . . . ?
C9 C10 C11 C14 -58.4(6) . . . . ?
C6 C7 C11 C10 61.8(5) . . . . ?
C5 C7 C11 C10 -53.8(6) . . . . ?
C6 C7 C11 C14 177.3(4) . . . . ?
C5 C7 C11 C14 61.7(5) . . . . ?
C15 N2 C12 O6 -176.4(5) . . . . ?
C16 N2 C12 O6 -2.8(8) . . . . ?
C15 N2 C12 C13 2.4(6) . . . . ?
C16 N2 C12 C13 176.1(4) . . . . ?
O6 C12 C13 C8 58.8(7) . . . . ?
N2 C12 C13 C8 -120.1(4) . . . . ?
O6 C12 C13 C14 176.5(6) . . . . ?
N2 C12 C13 C14 -2.3(6) . . . . ?
C9 C8 C13 C12 58.5(5) . . . . ?
C5 C8 C13 C12 175.0(4) . . . . ?
C9 C8 C13 C14 -56.2(5) . . . . ?
C5 C8 C13 C14 60.3(5) . . . . ?
C10 C11 C14 C15 -61.6(5) . . . . ?
C7 C11 C14 C15 -177.9(4) . . . . ?
C10 C11 C14 C13 53.0(5) . . . . ?
C7 C11 C14 C13 -63.3(5) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C8 C13 C14 C15 120.2(4) . . . . ?
C12 C13 C14 C11 -116.8(5) . . . . ?
C8 C13 C14 C11 2.0(5) . . . . ?
C12 N2 C15 O5 176.8(5) . . . . ?
C16 N2 C15 O5 3.0(7) . . . . ?
C12 N2 C15 C14 -1.5(5) . . . . ?
C16 N2 C15 C14 -175.2(4) . . . . ?
C11 C14 C15 O5 -60.5(6) . . . . ?
C13 C14 C15 O5 -178.2(5) . . . . ?
C11 C14 C15 N2 117.6(4) . . . . ?
C13 C14 C15 N2 -0.1(5) . . . . ?
C12 N2 C16 C17 117.9(6) . . . . ?
C15 N2 C16 C17 -69.0(6) . . . . ?
C12 N2 C16 C18 -116.1(5) . . . . ?
C15 N2 C16 C18 57.0(6) . . . . ?
Cu1 O8 C18 O7 -0.5(7) . . . . ?
Cu1 O8 C18 C16 -177.1(3) . . . . ?
Cu2 O7 C18 O8 -1.3(7) . . . . ?
Cu2 O7 C18 C16 175.4(3) . . . . ?
N2 C16 C18 O8 -143.7(5) . . . . ?
C17 C16 C18 O8 -18.5(7) . . . . ?
N2 C16 C18 O7 39.2(6) . . . . ?
C17 C16 C18 O7 164.5(5) . . . . ?
Cu2 O9 C19 O10 3.8(7) . . . . ?
Cu2 O9 C19 C20 179.7(3) . . . . ?
Cu1 O10 C19 O9 -4.2(7) . . . . ?
Cu1 O10 C19 C20 179.9(3) . . . . ?
C22 N3 C20 C21 123.6(6) . . . . ?
C25 N3 C20 C21 -64.5(7) . . . . ?
C22 N3 C20 C19 -108.7(6) . . . . ?
C25 N3 C20 C19 63.2(6) . . . . ?
O9 C19 C20 N3 36.3(6) . . . . ?
O10 C19 C20 N3 -147.4(5) . . . . ?
O9 C19 C20 C21 163.7(5) . . . . ?
O10 C19 C20 C21 -20.0(7) . . . . ?
C25 N3 C22 O11 -170.7(5) . . . . ?
C20 N3 C22 O11 1.7(9) . . . . ?
C25 N3 C22 C23 7.3(6) . . . . ?
C20 N3 C22 C23 179.8(5) . . . . ?
O11 C22 C23 C24 170.7(6) . . . . ?
N3 C22 C23 C24 -7.3(7) . . . . ?
O11 C22 C23 C26 52.6(8) . . . . ?
N3 C22 C23 C26 -125.5(6) . . . . ?
C22 C23 C24 C25 4.7(7) . . . . ?
C26 C23 C24 C25 123.5(6) . . . . ?
C22 C23 C24 C29 -114.0(7) . . . . ?
C26 C23 C24 C29 4.8(8) . . . . ?
C22 N3 C25 O12 172.2(6) . . . . ?
C20 N3 C25 O12 -0.4(9) . . . . ?
C22 N3 C25 C24 -4.0(6) . . . . ?
C20 N3 C25 C24 -176.6(5) . . . . ?
C23 C24 C25 O12 -176.9(6) . . . . ?
C29 C24 C25 O12 -56.0(10) . . . . ?
C23 C24 C25 N3 -0.9(6) . . . . ?
C29 C24 C25 N3 119.9(6) . . . . ?
C24 C23 C26 C27 -57.9(7) . . . . ?
C22 C23 C26 C27 57.0(8) . . . . ?
C24 C23 C26 C31 57.1(7) . . . . ?
C22 C23 C26 C31 172.0(6) . . . . ?
C23 C26 C27 C28 55.6(8) . . . . ?
C31 C26 C27 C28 -60.6(12) . . . . ?
C26 C27 C28 C29 2.8(10) . . . . ?
C23 C24 C29 C32 -62.9(7) . . . . ?
C25 C24 C29 C32 179.7(6) . . . . ?
C23 C24 C29 C28 50.2(10) . . . . ?
C25 C24 C29 C28 -67.2(10) . . . . ?
C27 C28 C29 C32 56.3(8) . . . . ?
C27 C28 C29 C24 -56.6(11) . . . . ?
C33 N4 C30 O13 170.7(9) . . . . ?
C34 N4 C30 O13 4.0(13) . . . . ?
C33 N4 C30 C31 -7.6(9) . . . . ?
C34 N4 C30 C31 -174.3(6) . . . . ?
C27 C26 C31 C30 -62.2(11) . . . . ?
C23 C26 C31 C30 -178.0(7) . . . . ?
C27 C26 C31 C32 55.5(11) . . . . ?
C23 C26 C31 C32 -60.4(7) . . . . ?
O13 C30 C31 C26 -56.5(12) . . . . ?
N4 C30 C31 C26 121.7(7) . . . . ?
O13 C30 C31 C32 -174.3(9) . . . . ?
N4 C30 C31 C32 3.8(7) . . . . ?
C24 C29 C32 C31 58.1(8) . . . . ?
C28 C29 C32 C31 -55.9(7) . . . . ?
C24 C29 C32 C33 171.3(7) . . . . ?
C28 C29 C32 C33 57.2(9) . . . . ?
C26 C31 C32 C29 1.5(10) . . . . ?
C30 C31 C32 C29 122.3(6) . . . . ?
C26 C31 C32 C33 -120.2(8) . . . . ?
C30 C31 C32 C33 0.6(7) . . . . ?
C30 N4 C33 O14 -170.0(8) . . . . ?
C34 N4 C33 O14 -2.5(14) . . . . ?
C30 N4 C33 C32 8.2(10) . . . . ?
C34 N4 C33 C32 175.7(5) . . . . ?
C29 C32 C33 O14 52.9(10) . . . . ?
C31 C32 C33 O14 173.2(7) . . . . ?
C29 C32 C33 N4 -125.3(9) . . . . ?
C31 C32 C33 N4 -5.0(8) . . . . ?
C33 N4 C34 C36 -105.8(10) . . . . ?
C30 N4 C34 C36 60.1(11) . . . . ?
C33 N4 C34 C35 125.0(11) . . . . ?
C30 N4 C34 C35 -69.0(12) . . . . ?
Cu3 O16 C36 O15 -1.2(10) . . . . ?
Cu3 O16 C36 C34 179.0(5) . . . . ?
Cu4 O15 C36 O16 -2.7(10) . . . . ?
Cu4 O15 C36 C34 177.1(5) . . . . ?
N4 C34 C36 O16 34.1(11) . . . . ?
C35 C34 C36 O16 160.8(8) . . . . ?
N4 C34 C36 O15 -145.8(8) . . . . ?
C35 C34 C36 O15 -19.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        62.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.082
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 0.000 -0.004 2543 427 ' '
2 0.333 0.667 0.274 84 49 ' '
3 0.667 0.333 0.726 84 49 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1038149'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 Cl2 Cu4 N8 O43'
_chemical_formula_weight         2056.39
_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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 2 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'

_cell_length_a                   26.9979(4)
_cell_length_b                   26.9979(4)
_cell_length_c                   13.0953(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8266.2(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20168
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      65.1910

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38856
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         64.90
_reflns_number_total             9279
_reflns_number_gt                8939
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)+(0.0949P)²+25.0326P] 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   0.00(6)
_refine_ls_number_reflns         9279
_refine_ls_number_parameters     591
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2092
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.24977(7) 0.24977(7) 0.0000 0.0979(9) Uani 1 2 d S A .
Cu2 Cu 0.34534(6) 0.34534(6) 0.0000 0.0519(4) Uani 1 2 d S . .
Cu3 Cu 0.55545(5) 0.55545(5) 0.0000 0.0319(3) Uani 1 2 d S . .
Cu4 Cu 0.65061(5) 0.65061(5) 0.0000 0.0451(4) Uani 1 2 d S B .
O1 O 0.2557(4) 0.2546(4) 0.1504(8) 0.109(3) Uani 1 1 d . . .
O2 O 0.3407(3) 0.3353(3) 0.1451(5) 0.0649(15) Uani 1 1 d . A .
O3 O 0.3711(4) 0.3987(6) 0.3964(5) 0.151(5) Uani 1 1 d D . .
O4 O 0.6124(4) 0.5491(5) 0.3298(5) 0.109(3) Uani 1 1 d . . .
O5 O 0.6767(2) 0.6061(3) 0.0789(4) 0.0617(14) Uani 1 1 d . . .
O6 O 0.5935(2) 0.5242(2) 0.0802(4) 0.0493(11) Uani 1 1 d . B .
O7 O 0.6139(3) 0.4049(3) 0.1520(5) 0.0772(18) Uani 1 1 d . B .
O8 O 0.3796(5) 0.2536(5) 0.2588(12) 0.191(8) Uani 1 1 d D . .
O9 O 0.3041(3) 0.2192(2) 0.0009(7) 0.087(2) Uani 1 1 d . . .
O10 O 0.3864(2) 0.3046(2) -0.0079(5) 0.0597(13) Uani 1 1 d . A .
O11 O 0.5126(3) 0.2756(2) 0.0435(4) 0.0602(14) Uani 1 1 d U . .
O12 O 0.6758(2) 0.4966(2) -0.1275(4) 0.0526(12) Uani 1 1 d . . .
O13 O 0.57994(19) 0.53662(19) -0.1241(3) 0.0408(9) Uani 1 1 d . B .
O14 O 0.6623(2) 0.6194(2) -0.1288(4) 0.0525(12) Uani 1 1 d . . .
O15 O 0.5540(3) 0.4646(3) -0.3936(4) 0.080(2) Uani 1 1 d . B .
O16 O 0.3927(2) 0.2476(3) -0.2208(5) 0.0741(17) Uani 1 1 d . B .
O17 O 0.1730(5) 0.1730(5) 0.0000 0.173(8) Uani 1 2 d S . .
H17 H 0.1711 0.1541 0.0524 0.260 Uiso 0.50 1 calc PR A .
O18 O 0.7299(3) 0.7299(3) 0.0000 0.109(4) Uani 1 2 d S . .
H18 H 0.7487 0.7318 -0.0524 0.163 Uiso 0.50 1 calc PR B .
O19A O 0.4304(6) 0.4304(6) 0.0000 0.057(4) Uani 0.50 2 d SP A 2
O19B O 0.4673(7) 0.4673(7) 0.0000 0.051(4) Uani 0.50 2 d SP B 1
N1 N 0.6280(3) 0.4850(4) 0.2366(4) 0.0626(19) Uani 1 1 d . B .
N2 N 0.3632(4) 0.3189(5) 0.3394(8) 0.121(5) Uani 1 1 d DU A .
N3 N 0.6210(2) 0.4933(2) -0.2658(4) 0.0391(11) Uani 1 1 d . B .
N4 N 0.4426(3) 0.2524(3) -0.0772(6) 0.0565(16) Uani 1 1 d . A .
C1 C 0.4835(4) 0.3902(5) 0.1875(7) 0.076(3) Uani 1 1 d . B .
H1 H 0.4743 0.3808 0.1176 0.091 Uiso 1 1 calc R . .
C2 C 0.6038(6) 0.5023(8) 0.3124(6) 0.104(5) Uani 1 1 d . B .
C3 C 0.3942(6) 0.3734(7) 0.3767(7) 0.123(5) Uani 1 1 d DU A .
C4 C 0.5580(5) 0.3970(6) 0.3036(6) 0.094(4) Uani 1 1 d . B .
H4 H 0.5705 0.3762 0.3509 0.113 Uiso 1 1 calc R . .
C5 C 0.6710(4) 0.5256(4) 0.1670(5) 0.061(2) Uani 1 1 d . . .
H5 H 0.6802 0.5030 0.1176 0.073 Uiso 1 1 calc R B .
C6 C 0.4995(5) 0.4409(6) 0.3482(6) 0.094(4) Uani 1 1 d . B .
H6 H 0.4999 0.4752 0.3781 0.113 Uiso 1 1 calc R . .
C7 C 0.7262(5) 0.5666(6) 0.2214(7) 0.095(4) Uani 1 1 d . B .
H7A H 0.7403 0.5448 0.2593 0.142 Uiso 1 1 calc R . .
H7B H 0.7191 0.5903 0.2689 0.142 Uiso 1 1 calc R . .
H7C H 0.7549 0.5911 0.1710 0.142 Uiso 1 1 calc R . .
C8 C 0.6446(4) 0.5552(4) 0.1052(5) 0.0541(18) Uani 1 1 d . B .
C9 C 0.6034(4) 0.4285(6) 0.2204(6) 0.083(4) Uani 1 1 d . . .
C10 C 0.5562(6) 0.4449(7) 0.3589(7) 0.103(4) Uani 1 1 d . . .
H10 H 0.5644 0.4435 0.4329 0.124 Uiso 1 1 calc R B .
C11 C 0.4829(4) 0.4340(5) 0.2316(5) 0.066(3) Uani 1 1 d . . .
H11 H 0.4735 0.4589 0.1963 0.080 Uiso 1 1 calc R B .
C12 C 0.3981(5) 0.2965(6) 0.3096(11) 0.139(6) Uani 1 1 d DU . .
C13 C 0.4556(4) 0.3872(6) 0.3986(6) 0.104(4) Uani 1 1 d DU . .
H13 H 0.4627 0.3881 0.4737 0.125 Uiso 1 1 calc R B .
C14 C 0.4574(5) 0.3349(6) 0.3449(9) 0.126(5) Uani 1 1 d DU B .
H14 H 0.4683 0.3145 0.3962 0.151 Uiso 1 1 calc R . .
C15 C 0.3021(6) 0.2910(7) 0.3044(9) 0.112(5) Uani 1 1 d . . .
H15 H 0.2893 0.3180 0.3285 0.134 Uiso 1 1 calc R A .
C16 C 0.5000(6) 0.3562(7) 0.2584(10) 0.121(6) Uani 1 1 d . . .
H16 H 0.5003 0.3239 0.2216 0.146 Uiso 1 1 calc R B .
C17 C 0.3000(5) 0.2946(5) 0.1872(9) 0.083(3) Uani 1 1 d . A .
C18 C 0.2621(7) 0.2366(9) 0.3561(16) 0.179(10) Uani 1 1 d . A .
H18A H 0.2238 0.2212 0.3269 0.268 Uiso 1 1 calc R . .
H18B H 0.2609 0.2437 0.4292 0.268 Uiso 1 1 calc R . .
H18C H 0.2753 0.2091 0.3465 0.268 Uiso 1 1 calc R . .
C19 C 0.6284(3) 0.5725(3) -0.1639(5) 0.0384(13) Uani 1 1 d . B .
C20 C 0.6413(3) 0.5548(3) -0.2696(6) 0.0501(16) Uani 1 1 d . . .
H20 H 0.6184 0.5614 -0.3224 0.060 Uiso 1 1 calc R B .
C21 C 0.7030(4) 0.5887(4) -0.2990(6) 0.067(2) Uani 1 1 d . B .
H21A H 0.7084 0.5761 -0.3663 0.100 Uiso 1 1 calc R . .
H21B H 0.7262 0.5826 -0.2484 0.100 Uiso 1 1 calc R . .
H21C H 0.7148 0.6294 -0.3017 0.100 Uiso 1 1 calc R . .
C22 C 0.5785(3) 0.4538(3) -0.3259(5) 0.0484(17) Uani 1 1 d . . .
C23 C 0.5662(4) 0.3944(3) -0.2960(5) 0.0529(18) Uani 1 1 d . B .
H23 H 0.5751 0.3760 -0.3539 0.064 Uiso 1 1 calc R . .
C24 C 0.6069(3) 0.4050(3) -0.2054(4) 0.0385(13) Uani 1 1 d . . .
H24 H 0.6336 0.3905 -0.2213 0.046 Uiso 1 1 calc R B .
C25 C 0.6391(3) 0.4681(3) -0.1901(5) 0.0416(14) Uani 1 1 d . B .
C26 C 0.5714(3) 0.3759(3) -0.1072(5) 0.0460(15) Uani 1 1 d . B .
H26 H 0.5962 0.3847 -0.0454 0.055 Uiso 1 1 calc R . .
C27 C 0.5383(3) 0.3115(3) -0.1317(5) 0.0453(15) Uani 1 1 d . . .
H27 H 0.5652 0.2972 -0.1475 0.054 Uiso 1 1 calc R B .
C28 C 0.4973(3) 0.3004(3) -0.2223(5) 0.0510(16) Uani 1 1 d . B .
H28 H 0.5044 0.2796 -0.2784 0.061 Uiso 1 1 calc R . .
C29 C 0.5034(3) 0.3570(3) -0.2622(6) 0.0496(17) Uani 1 1 d . . .
H29 H 0.4759 0.3507 -0.3186 0.060 Uiso 1 1 calc R B .
C30 C 0.4946(3) 0.3862(3) -0.1699(6) 0.0510(17) Uani 1 1 d . B .
H30 H 0.4650 0.3955 -0.1667 0.061 Uiso 1 1 calc R . .
C31 C 0.5302(3) 0.3972(3) -0.0970(5) 0.0458(16) Uani 1 1 d . . .
H31 H 0.5304 0.4181 -0.0386 0.055 Uiso 1 1 calc R B .
C32 C 0.4991(3) 0.2783(3) -0.0411(7) 0.0554(19) Uani 1 1 d U A .
C33 C 0.4382(3) 0.2637(3) -0.1772(8) 0.064(2) Uani 1 1 d . . .
C34 C 0.3946(4) 0.2215(3) -0.0071(9) 0.072(3) Uani 1 1 d . . .
H34 H 0.4090 0.2224 0.0636 0.087 Uiso 1 1 calc R A .
C35 C 0.3593(5) 0.1576(4) -0.0470(11) 0.095(4) Uani 1 1 d . A .
H35A H 0.3834 0.1400 -0.0446 0.143 Uiso 1 1 calc R . .
H35B H 0.3470 0.1574 -0.1175 0.143 Uiso 1 1 calc R . .
H35C H 0.3256 0.1359 -0.0035 0.143 Uiso 1 1 calc R . .
C36 C 0.3572(4) 0.2500(4) -0.0087(9) 0.078(3) Uani 1 1 d . A .
Cl1 Cl 0.53778(15) 0.24753(16) 0.4860(3) 0.1075(10) Uani 1 1 d . . .
O20 O 0.5585(5) 0.2514(5) 0.6033(8) 0.149(4) Uani 1 1 d . . .
O21 O 0.4918(9) 0.1900(7) 0.4782(15) 0.243(8) Uani 1 1 d . . .
O22 O 0.5158(9) 0.2806(8) 0.5150(10) 0.222(9) Uani 1 1 d . . .
O23 O 0.5630(10) 0.2642(7) 0.4020(15) 0.298(14) Uani 1 1 d . . .


_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 O1 1.975(11) . ?
Cu1 O1 1.975(11) 4 ?
Cu1 O9 2.011(6) 4 ?
Cu1 O9 2.011(6) . ?
Cu1 O17 2.074(14) . ?
Cu1 Cu2 2.580(2) . ?
Cu2 O2 1.914(6) 4 ?
Cu2 O2 1.914(6) . ?
Cu2 O10 1.917(5) 4 ?
Cu2 O10 1.917(5) . ?
Cu2 O19A 2.295(18) . ?
Cu3 O13 1.916(4) 4 ?
Cu3 O13 1.916(4) . ?
Cu3 O6 1.933(5) 4 ?
Cu3 O6 1.933(5) . ?
Cu3 O19B 2.38(2) . ?
Cu3 Cu4 2.5691(18) . ?
Cu4 O5 1.962(6) 4 ?
Cu4 O5 1.962(6) . ?
Cu4 O14 1.980(5) 4 ?
Cu4 O14 1.980(5) . ?
Cu4 O18 2.140(8) . ?
O1 C17 1.240(16) . ?
O2 C17 1.229(12) . ?
O3 C3 1.159(11) . ?
O4 C2 1.188(18) . ?
O5 C8 1.253(11) . ?
O6 C8 1.247(10) . ?
O7 C9 1.212(12) . ?
O8 C12 1.206(15) . ?
O9 C36 1.255(11) . ?
O10 C36 1.277(10) . ?
O11 C32 1.180(10) . ?
O12 C25 1.218(8) . ?
O13 C19 1.286(8) . ?
O14 C19 1.221(8) . ?
O15 C22 1.227(9) . ?
O16 C33 1.221(9) . ?
O17 H17 0.8400 . ?
O18 H18 0.8400 . ?
N1 C9 1.343(14) . ?
N1 C2 1.390(12) . ?
N1 C5 1.452(12) . ?
N2 C3 1.369(13) . ?
N2 C12 1.404(11) . ?
N2 C15 1.504(17) . ?
N3 C22 1.360(9) . ?
N3 C25 1.420(8) . ?
N3 C20 1.467(9) . ?
N4 C33 1.364(12) . ?
N4 C32 1.403(10) . ?
N4 C34 1.462(12) . ?
C1 C11 1.321(14) . ?
C1 C16 1.521(12) . ?
C1 H1 0.9500 . ?
C2 C10 1.56(2) . ?
C3 C13 1.533(12) . ?
C4 C10 1.505(17) . ?
C4 C16 1.51(2) . ?
C4 C9 1.539(12) . ?
C4 H4 1.0000 . ?
C5 C7 1.517(13) . ?
C5 C8 1.541(10) . ?
C5 H5 1.0000 . ?
C6 C10 1.487(13) . ?
C6 C13 1.492(17) . ?
C6 C11 1.575(10) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10 1.0000 . ?
C11 H11 0.9500 . ?
C12 C14 1.481(15) . ?
C13 C14 1.602(19) . ?
C13 H13 1.0000 . ?
C14 C16 1.508(12) . ?
C14 H14 1.0000 . ?
C15 C18 1.481(19) . ?
C15 C17 1.540(16) . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.558(9) . ?
C20 C21 1.496(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.516(9) . ?
C23 C29 1.542(11) . ?
C23 C24 1.543(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.488(9) . ?
C24 C26 1.562(10) . ?
C24 H24 1.0000 . ?
C26 C31 1.492(9) . ?
C26 C27 1.540(9) . ?
C26 H26 1.0000 . ?
C27 C32 1.543(11) . ?
C27 C28 1.547(9) . ?
C27 H27 1.0000 . ?
C28 C33 1.515(11) . ?
C28 C29 1.542(10) . ?
C28 H28 1.0000 . ?
C29 C30 1.526(10) . ?
C29 H29 1.0000 . ?
C30 C31 1.280(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C34 C36 1.544(10) . ?
C34 C35 1.586(13) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 O23 1.253(11) . ?
Cl1 O22 1.352(11) . ?
Cl1 O21 1.426(16) . ?
Cl1 O20 1.620(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
O1 Cu1 O1 171.6(5) . 4 ?
O1 Cu1 O9 90.3(3) . 4 ?
O1 Cu1 O9 88.3(3) 4 4 ?
O1 Cu1 O9 88.3(3) . . ?
O1 Cu1 O9 90.3(3) 4 . ?
O9 Cu1 O9 161.7(4) 4 . ?
O1 Cu1 O17 94.2(2) . . ?
O1 Cu1 O17 94.2(2) 4 . ?
O9 Cu1 O17 99.14(18) 4 . ?
O9 Cu1 O17 99.14(18) . . ?
O1 Cu1 Cu2 85.8(2) . . ?
O1 Cu1 Cu2 85.8(2) 4 . ?
O9 Cu1 Cu2 80.86(18) 4 . ?
O9 Cu1 Cu2 80.86(18) . . ?
O17 Cu1 Cu2 180.0(7) . . ?
O2 Cu2 O2 168.1(4) 4 . ?
O2 Cu2 O10 89.3(2) 4 4 ?
O2 Cu2 O10 90.8(2) . 4 ?
O2 Cu2 O10 90.8(2) 4 . ?
O2 Cu2 O10 89.3(2) . . ?
O10 Cu2 O10 179.7(4) 4 . ?
O2 Cu2 O19A 96.0(2) 4 . ?
O2 Cu2 O19A 96.0(2) . . ?
O10 Cu2 O19A 89.87(17) 4 . ?
O10 Cu2 O19A 89.87(17) . . ?
O2 Cu2 Cu1 84.0(2) 4 . ?
O2 Cu2 Cu1 84.0(2) . . ?
O10 Cu2 Cu1 90.13(17) 4 . ?
O10 Cu2 Cu1 90.13(17) . . ?
O19A Cu2 Cu1 180.0(8) . . ?
O13 Cu3 O13 175.4(3) 4 . ?
O13 Cu3 O6 90.88(19) 4 4 ?
O13 Cu3 O6 88.90(19) . 4 ?
O13 Cu3 O6 88.90(19) 4 . ?
O13 Cu3 O6 90.88(19) . . ?
O6 Cu3 O6 174.5(3) 4 . ?
O13 Cu3 O19B 92.28(14) 4 . ?
O13 Cu3 O19B 92.28(14) . . ?
O6 Cu3 O19B 92.74(16) 4 . ?
O6 Cu3 O19B 92.74(16) . . ?
O13 Cu3 Cu4 87.72(14) 4 . ?
O13 Cu3 Cu4 87.72(14) . . ?
O6 Cu3 Cu4 87.26(16) 4 . ?
O6 Cu3 Cu4 87.26(16) . . ?
O19B Cu3 Cu4 180.0(8) . . ?
O5 Cu4 O5 165.4(4) 4 . ?
O5 Cu4 O14 90.3(2) 4 4 ?
O5 Cu4 O14 87.7(2) . 4 ?
O5 Cu4 O14 87.7(2) 4 . ?
O5 Cu4 O14 90.3(2) . . ?
O14 Cu4 O14 164.7(3) 4 . ?
O5 Cu4 O18 97.28(18) 4 . ?
O5 Cu4 O18 97.28(18) . . ?
O14 Cu4 O18 97.67(15) 4 . ?
O14 Cu4 O18 97.67(15) . . ?
O5 Cu4 Cu3 82.72(18) 4 . ?
O5 Cu4 Cu3 82.72(18) . . ?
O14 Cu4 Cu3 82.33(15) 4 . ?
O14 Cu4 Cu3 82.33(15) . . ?
O18 Cu4 Cu3 180.00(11) . . ?
C17 O1 Cu1 117.2(7) . . ?
C17 O2 Cu2 122.6(8) . . ?
C8 O5 Cu4 123.7(5) . . ?
C8 O6 Cu3 120.1(5) . . ?
C36 O9 Cu1 123.6(5) . . ?
C36 O10 Cu2 117.5(5) . . ?
C19 O13 Cu3 120.0(4) . . ?
C19 O14 Cu4 124.5(4) . . ?
Cu1 O17 H17 109.5 . . ?
Cu4 O18 H18 109.5 . . ?
C9 N1 C2 116.4(10) . . ?
C9 N1 C5 120.8(6) . . ?
C2 N1 C5 122.0(10) . . ?
C3 N2 C12 112.5(9) . . ?
C3 N2 C15 125.0(9) . . ?
C12 N2 C15 120.3(12) . . ?
C22 N3 C25 112.6(5) . . ?
C22 N3 C20 124.1(6) . . ?
C25 N3 C20 122.9(6) . . ?
C33 N4 C32 114.0(7) . . ?
C33 N4 C34 125.4(7) . . ?
C32 N4 C34 120.4(8) . . ?
C11 C1 C16 114.2(10) . . ?
C11 C1 H1 122.9 . . ?
C16 C1 H1 122.9 . . ?
O4 C2 N1 128.1(14) . . ?
O4 C2 C10 127.6(9) . . ?
N1 C2 C10 103.8(12) . . ?
O3 C3 N2 119.6(13) . . ?
O3 C3 C13 130.4(14) . . ?
N2 C3 C13 109.4(9) . . ?
C10 C4 C16 110.2(9) . . ?
C10 C4 C9 102.9(10) . . ?
C16 C4 C9 111.9(8) . . ?
C10 C4 H4 110.5 . . ?
C16 C4 H4 110.5 . . ?
C9 C4 H4 110.5 . . ?
N1 C5 C7 112.3(7) . . ?
N1 C5 C8 108.5(6) . . ?
C7 C5 C8 114.1(9) . . ?
N1 C5 H5 107.2 . . ?
C7 C5 H5 107.2 . . ?
C8 C5 H5 107.2 . . ?
C10 C6 C13 108.5(9) . . ?
C10 C6 C11 108.7(7) . . ?
C13 C6 C11 105.8(10) . . ?
C10 C6 H6 111.2 . . ?
C13 C6 H6 111.2 . . ?
C11 C6 H6 111.2 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 O5 126.1(7) . . ?
O6 C8 C5 115.7(8) . . ?
O5 C8 C5 118.0(7) . . ?
O7 C9 N1 127.0(9) . . ?
O7 C9 C4 124.3(12) . . ?
N1 C9 C4 108.7(9) . . ?
C6 C10 C4 111.6(12) . . ?
C6 C10 C2 110.0(9) . . ?
C4 C10 C2 107.6(8) . . ?
C6 C10 H10 109.2 . . ?
C4 C10 H10 109.2 . . ?
C2 C10 H10 109.2 . . ?
C1 C11 C6 113.6(7) . . ?
C1 C11 H11 123.2 . . ?
C6 C11 H11 123.2 . . ?
O8 C12 N2 121.5(12) . . ?
O8 C12 C14 128.8(11) . . ?
N2 C12 C14 109.6(11) . . ?
C6 C13 C3 113.0(8) . . ?
C6 C13 C14 107.6(7) . . ?
C3 C13 C14 102.1(9) . . ?
C6 C13 H13 111.2 . . ?
C3 C13 H13 111.2 . . ?
C14 C13 H13 111.2 . . ?
C12 C14 C16 112.6(12) . . ?
C12 C14 C13 104.7(7) . . ?
C16 C14 C13 110.3(10) . . ?
C12 C14 H14 109.7 . . ?
C16 C14 H14 109.7 . . ?
C13 C14 H14 109.7 . . ?
C18 C15 N2 115.4(11) . . ?
C18 C15 C17 119.1(16) . . ?
N2 C15 C17 109.7(9) . . ?
C18 C15 H15 103.4 . . ?
N2 C15 H15 103.4 . . ?
C17 C15 H15 103.4 . . ?
C14 C16 C4 107.4(12) . . ?
C14 C16 C1 106.9(7) . . ?
C4 C16 C1 108.1(10) . . ?
C14 C16 H16 111.4 . . ?
C4 C16 H16 111.4 . . ?
C1 C16 H16 111.4 . . ?
O2 C17 O1 130.2(11) . . ?
O2 C17 C15 117.3(12) . . ?
O1 C17 C15 112.5(10) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C19 O13 125.5(6) . . ?
O14 C19 C20 119.0(6) . . ?
O13 C19 C20 115.3(6) . . ?
N3 C20 C21 111.8(6) . . ?
N3 C20 C19 107.6(5) . . ?
C21 C20 C19 113.1(6) . . ?
N3 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
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 . . ?
O15 C22 N3 125.1(6) . . ?
O15 C22 C23 125.5(6) . . ?
N3 C22 C23 109.4(6) . . ?
C22 C23 C29 110.8(6) . . ?
C22 C23 C24 104.1(6) . . ?
C29 C23 C24 110.4(6) . . ?
C22 C23 H23 110.4 . . ?
C29 C23 H23 110.4 . . ?
C24 C23 H23 110.4 . . ?
C25 C24 C23 105.7(5) . . ?
C25 C24 C26 109.0(5) . . ?
C23 C24 C26 109.8(5) . . ?
C25 C24 H24 110.8 . . ?
C23 C24 H24 110.8 . . ?
C26 C24 H24 110.8 . . ?
O12 C25 N3 122.2(6) . . ?
O12 C25 C24 129.7(6) . . ?
N3 C25 C24 108.1(5) . . ?
C31 C26 C27 109.3(6) . . ?
C31 C26 C24 105.5(5) . . ?
C27 C26 C24 105.1(5) . . ?
C31 C26 H26 112.2 . . ?
C27 C26 H26 112.2 . . ?
C24 C26 H26 112.2 . . ?
C26 C27 C32 109.8(6) . . ?
C26 C27 C28 109.5(5) . . ?
C32 C27 C28 105.1(6) . . ?
C26 C27 H27 110.8 . . ?
C32 C27 H27 110.8 . . ?
C28 C27 H27 110.8 . . ?
C33 C28 C29 109.7(6) . . ?
C33 C28 C27 104.2(6) . . ?
C29 C28 C27 110.9(6) . . ?
C33 C28 H28 110.6 . . ?
C29 C28 H28 110.6 . . ?
C27 C28 H28 110.6 . . ?
C30 C29 C23 107.0(6) . . ?
C30 C29 C28 106.0(6) . . ?
C23 C29 C28 106.6(6) . . ?
C30 C29 H29 112.3 . . ?
C23 C29 H29 112.3 . . ?
C28 C29 H29 112.3 . . ?
C31 C30 C29 114.6(6) . . ?
C31 C30 H30 122.7 . . ?
C29 C30 H30 122.7 . . ?
C30 C31 C26 117.6(6) . . ?
C30 C31 H31 121.2 . . ?
C26 C31 H31 121.2 . . ?
O11 C32 N4 125.2(8) . . ?
O11 C32 C27 127.9(7) . . ?
N4 C32 C27 106.9(7) . . ?
O16 C33 N4 123.7(8) . . ?
O16 C33 C28 126.4(9) . . ?
N4 C33 C28 109.9(6) . . ?
N4 C34 C36 108.8(7) . . ?
N4 C34 C35 107.0(8) . . ?
C36 C34 C35 110.5(7) . . ?
N4 C34 H34 110.2 . . ?
C36 C34 H34 110.2 . . ?
C35 C34 H34 110.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 O10 127.4(8) . . ?
O9 C36 C34 118.9(7) . . ?
O10 C36 C34 113.2(7) . . ?
O23 Cl1 O22 110.3(11) . . ?
O23 Cl1 O21 110.5(13) . . ?
O22 Cl1 O21 107.9(14) . . ?
O23 Cl1 O20 134.5(14) . . ?
O22 Cl1 O20 86.7(8) . . ?
O21 Cl1 O20 102.9(10) . . ?

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
O1 Cu1 Cu2 O2 -176.9(2) . . . 4 ?
O1 Cu1 Cu2 O2 3.1(2) 4 . . 4 ?
O9 Cu1 Cu2 O2 -85.8(3) 4 . . 4 ?
O9 Cu1 Cu2 O2 94.2(3) . . . 4 ?
O17 Cu1 Cu2 O2 93.83(15) . . . 4 ?
O1 Cu1 Cu2 O2 3.1(2) . . . . ?
O1 Cu1 Cu2 O2 -176.9(2) 4 . . . ?
O9 Cu1 Cu2 O2 94.2(3) 4 . . . ?
O9 Cu1 Cu2 O2 -85.8(3) . . . . ?
O17 Cu1 Cu2 O2 -86.17(15) . . . . ?
O1 Cu1 Cu2 O10 -87.6(3) . . . 4 ?
O1 Cu1 Cu2 O10 92.4(3) 4 . . 4 ?
O9 Cu1 Cu2 O10 3.4(3) 4 . . 4 ?
O9 Cu1 Cu2 O10 -176.6(3) . . . 4 ?
O17 Cu1 Cu2 O10 -176.93(18) . . . 4 ?
O1 Cu1 Cu2 O10 92.4(3) . . . . ?
O1 Cu1 Cu2 O10 -87.6(3) 4 . . . ?
O9 Cu1 Cu2 O10 -176.6(3) 4 . . . ?
O9 Cu1 Cu2 O10 3.4(3) . . . . ?
O17 Cu1 Cu2 O10 3.07(18) . . . . ?
O1 Cu1 Cu2 O19A -90.7(2) . . . . ?
O1 Cu1 Cu2 O19A 89.3(2) 4 . . . ?
O9 Cu1 Cu2 O19A 0.3(2) 4 . . . ?
O9 Cu1 Cu2 O19A -179.7(2) . . . . ?
O17 Cu1 Cu2 O19A 0(100) . . . . ?
O13 Cu3 Cu4 O5 -90.1(2) 4 . . 4 ?
O13 Cu3 Cu4 O5 89.9(2) . . . 4 ?
O6 Cu3 Cu4 O5 0.9(2) 4 . . 4 ?
O6 Cu3 Cu4 O5 -179.1(2) . . . 4 ?
O19B Cu3 Cu4 O5 -32.06(15) . . . 4 ?
O13 Cu3 Cu4 O5 89.9(2) 4 . . . ?
O13 Cu3 Cu4 O5 -90.1(2) . . . . ?
O6 Cu3 Cu4 O5 -179.1(2) 4 . . . ?
O6 Cu3 Cu4 O5 0.9(2) . . . . ?
O19B Cu3 Cu4 O5 147.94(15) . . . . ?
O13 Cu3 Cu4 O14 1.2(2) 4 . . 4 ?
O13 Cu3 Cu4 O14 -178.8(2) . . . 4 ?
O6 Cu3 Cu4 O14 92.2(2) 4 . . 4 ?
O6 Cu3 Cu4 O14 -87.8(2) . . . 4 ?
O19B Cu3 Cu4 O14 59.28(15) . . . 4 ?
O13 Cu3 Cu4 O14 -178.8(2) 4 . . . ?
O13 Cu3 Cu4 O14 1.2(2) . . . . ?
O6 Cu3 Cu4 O14 -87.8(2) 4 . . . ?
O6 Cu3 Cu4 O14 92.2(2) . . . . ?
O19B Cu3 Cu4 O14 -120.72(15) . . . . ?
O13 Cu3 Cu4 O18 121.93(13) 4 . . . ?
O13 Cu3 Cu4 O18 -58.07(13) . . . . ?
O6 Cu3 Cu4 O18 -147.07(14) 4 . . . ?
O6 Cu3 Cu4 O18 32.93(14) . . . . ?
O19B Cu3 Cu4 O18 0(100) . . . . ?
O1 Cu1 O1 C17 -5.0(6) 4 . . . ?
O9 Cu1 O1 C17 -85.8(7) 4 . . . ?
O9 Cu1 O1 C17 76.0(7) . . . . ?
O17 Cu1 O1 C17 175.0(6) . . . . ?
Cu2 Cu1 O1 C17 -5.0(6) . . . . ?
O2 Cu2 O2 C17 -2.1(6) 4 . . . ?
O10 Cu2 O2 C17 88.0(6) 4 . . . ?
O10 Cu2 O2 C17 -92.3(6) . . . . ?
O19A Cu2 O2 C17 177.9(6) . . . . ?
Cu1 Cu2 O2 C17 -2.1(6) . . . . ?
O5 Cu4 O5 C8 -3.2(5) 4 . . . ?
O14 Cu4 O5 C8 79.4(6) 4 . . . ?
O14 Cu4 O5 C8 -85.4(6) . . . . ?
O18 Cu4 O5 C8 176.8(5) . . . . ?
Cu3 Cu4 O5 C8 -3.2(5) . . . . ?
O13 Cu3 O6 C8 -86.7(5) 4 . . . ?
O13 Cu3 O6 C8 88.7(5) . . . . ?
O6 Cu3 O6 C8 1.0(5) 4 . . . ?
O19B Cu3 O6 C8 -179.0(5) . . . . ?
Cu4 Cu3 O6 C8 1.0(5) . . . . ?
O1 Cu1 O9 C36 -93.0(10) . . . . ?
O1 Cu1 O9 C36 78.6(10) 4 . . . ?
O9 Cu1 O9 C36 -7.0(9) 4 . . . ?
O17 Cu1 O9 C36 173.0(9) . . . . ?
Cu2 Cu1 O9 C36 -7.0(9) . . . . ?
O2 Cu2 O10 C36 -85.1(8) 4 . . . ?
O2 Cu2 O10 C36 83.0(8) . . . . ?
O10 Cu2 O10 C36 179(4) 4 . . . ?
O19A Cu2 O10 C36 178.9(8) . . . . ?
Cu1 Cu2 O10 C36 -1.1(8) . . . . ?
O13 Cu3 O13 C19 -1.3(4) 4 . . . ?
O6 Cu3 O13 C19 86.0(4) 4 . . . ?
O6 Cu3 O13 C19 -88.5(4) . . . . ?
O19B Cu3 O13 C19 178.7(4) . . . . ?
Cu4 Cu3 O13 C19 -1.3(4) . . . . ?
O5 Cu4 O14 C19 -84.6(5) 4 . . . ?
O5 Cu4 O14 C19 81.0(5) . . . . ?
O14 Cu4 O14 C19 -1.6(5) 4 . . . ?
O18 Cu4 O14 C19 178.4(5) . . . . ?
Cu3 Cu4 O14 C19 -1.6(5) . . . . ?
C9 N1 C2 O4 -167.8(10) . . . . ?
C5 N1 C2 O4 2.0(14) . . . . ?
C9 N1 C2 C10 4.2(9) . . . . ?
C5 N1 C2 C10 174.0(6) . . . . ?
C12 N2 C3 O3 173.8(10) . . . . ?
C15 N2 C3 O3 10.7(17) . . . . ?
C12 N2 C3 C13 -13.9(12) . . . . ?
C15 N2 C3 C13 -176.9(8) . . . . ?
C9 N1 C5 C7 -125.1(8) . . . . ?
C2 N1 C5 C7 65.5(9) . . . . ?
C9 N1 C5 C8 107.9(7) . . . . ?
C2 N1 C5 C8 -61.5(9) . . . . ?
Cu3 O6 C8 O5 -4.0(9) . . . . ?
Cu3 O6 C8 C5 -178.7(4) . . . . ?
Cu4 O5 C8 O6 5.3(10) . . . . ?
Cu4 O5 C8 C5 179.9(4) . . . . ?
N1 C5 C8 O6 -37.5(9) . . . . ?
C7 C5 C8 O6 -163.5(7) . . . . ?
N1 C5 C8 O5 147.3(7) . . . . ?
C7 C5 C8 O5 21.3(10) . . . . ?
C2 N1 C9 O7 171.9(8) . . . . ?
C5 N1 C9 O7 1.9(12) . . . . ?
C2 N1 C9 C4 -7.5(9) . . . . ?
C5 N1 C9 C4 -177.5(6) . . . . ?
C10 C4 C9 O7 -172.2(8) . . . . ?
C16 C4 C9 O7 -53.8(11) . . . . ?
C10 C4 C9 N1 7.3(9) . . . . ?
C16 C4 C9 N1 125.6(9) . . . . ?
C13 C6 C10 C4 63.9(10) . . . . ?
C11 C6 C10 C4 -50.8(12) . . . . ?
C13 C6 C10 C2 -176.8(9) . . . . ?
C11 C6 C10 C2 68.5(13) . . . . ?
C16 C4 C10 C6 -3.5(11) . . . . ?
C9 C4 C10 C6 116.0(9) . . . . ?
C16 C4 C10 C2 -124.3(8) . . . . ?
C9 C4 C10 C2 -4.8(9) . . . . ?
O4 C2 C10 C6 51.3(14) . . . . ?
N1 C2 C10 C6 -120.7(9) . . . . ?
O4 C2 C10 C4 173.0(9) . . . . ?
N1 C2 C10 C4 1.0(9) . . . . ?
C16 C1 C11 C6 -0.2(13) . . . . ?
C10 C6 C11 C1 55.3(14) . . . . ?
C13 C6 C11 C1 -61.1(10) . . . . ?
C3 N2 C12 O8 -166.6(13) . . . . ?
C15 N2 C12 O8 -2.7(18) . . . . ?
C3 N2 C12 C14 10.2(13) . . . . ?
C15 N2 C12 C14 174.1(8) . . . . ?
C10 C6 C13 C3 -170.2(9) . . . . ?
C11 C6 C13 C3 -53.7(10) . . . . ?
C10 C6 C13 C14 -58.2(10) . . . . ?
C11 C6 C13 C14 58.3(8) . . . . ?
O3 C3 C13 C6 -62.1(15) . . . . ?
N2 C3 C13 C6 126.7(11) . . . . ?
O3 C3 C13 C14 -177.4(12) . . . . ?
N2 C3 C13 C14 11.3(10) . . . . ?
O8 C12 C14 C16 54.4(18) . . . . ?
N2 C12 C14 C16 -122.1(10) . . . . ?
O8 C12 C14 C13 174.2(14) . . . . ?
N2 C12 C14 C13 -2.3(11) . . . . ?
C6 C13 C14 C12 -124.4(8) . . . . ?
C3 C13 C14 C12 -5.2(10) . . . . ?
C6 C13 C14 C16 -3.0(11) . . . . ?
C3 C13 C14 C16 116.2(10) . . . . ?
C3 N2 C15 C18 -123.4(15) . . . . ?
C12 N2 C15 C18 74.8(16) . . . . ?
C3 N2 C15 C17 98.7(13) . . . . ?
C12 N2 C15 C17 -63.1(13) . . . . ?
C12 C14 C16 C4 177.3(9) . . . . ?
C13 C14 C16 C4 60.7(9) . . . . ?
C12 C14 C16 C1 61.5(15) . . . . ?
C13 C14 C16 C1 -55.1(15) . . . . ?
C10 C4 C16 C14 -57.5(10) . . . . ?
C9 C4 C16 C14 -171.4(8) . . . . ?
C10 C4 C16 C1 57.5(10) . . . . ?
C9 C4 C16 C1 -56.4(11) . . . . ?
C11 C1 C16 C14 58.8(16) . . . . ?
C11 C1 C16 C4 -56.5(11) . . . . ?
Cu2 O2 C17 O1 -1.6(13) . . . . ?
Cu2 O2 C17 C15 179.0(6) . . . . ?
Cu1 O1 C17 O2 5.6(13) . . . . ?
Cu1 O1 C17 C15 -175.0(6) . . . . ?
C18 C15 C17 O2 -165.1(10) . . . . ?
N2 C15 C17 O2 -28.9(14) . . . . ?
C18 C15 C17 O1 15.5(14) . . . . ?
N2 C15 C17 O1 151.7(10) . . . . ?
Cu4 O14 C19 O13 1.2(9) . . . . ?
Cu4 O14 C19 C20 176.2(4) . . . . ?
Cu3 O13 C19 O14 0.5(8) . . . . ?
Cu3 O13 C19 C20 -174.7(4) . . . . ?
C22 N3 C20 C21 -118.4(8) . . . . ?
C25 N3 C20 C21 69.4(8) . . . . ?
C22 N3 C20 C19 116.8(7) . . . . ?
C25 N3 C20 C19 -55.4(8) . . . . ?
O14 C19 C20 N3 144.3(6) . . . . ?
O13 C19 C20 N3 -40.2(8) . . . . ?
O14 C19 C20 C21 20.3(9) . . . . ?
O13 C19 C20 C21 -164.2(6) . . . . ?
C25 N3 C22 O15 176.6(8) . . . . ?
C20 N3 C22 O15 3.7(12) . . . . ?
C25 N3 C22 C23 -3.1(8) . . . . ?
C20 N3 C22 C23 -176.0(6) . . . . ?
O15 C22 C23 C29 -59.1(10) . . . . ?
N3 C22 C23 C29 120.6(6) . . . . ?
O15 C22 C23 C24 -177.9(8) . . . . ?
N3 C22 C23 C24 1.9(8) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C29 C23 C24 C25 -119.1(6) . . . . ?
C22 C23 C24 C26 117.3(6) . . . . ?
C29 C23 C24 C26 -1.8(7) . . . . ?
C22 N3 C25 O12 -178.2(6) . . . . ?
C20 N3 C25 O12 -5.2(9) . . . . ?
C22 N3 C25 C24 3.0(7) . . . . ?
C20 N3 C25 C24 176.0(5) . . . . ?
C23 C24 C25 O12 179.7(7) . . . . ?
C26 C24 C25 O12 61.8(9) . . . . ?
C23 C24 C25 N3 -1.6(7) . . . . ?
C26 C24 C25 N3 -119.5(5) . . . . ?
C25 C24 C26 C31 62.6(6) . . . . ?
C23 C24 C26 C31 -52.6(7) . . . . ?
C25 C24 C26 C27 178.1(5) . . . . ?
C23 C24 C26 C27 62.8(6) . . . . ?
C31 C26 C27 C32 -64.4(7) . . . . ?
C24 C26 C27 C32 -177.2(5) . . . . ?
C31 C26 C27 C28 50.4(8) . . . . ?
C24 C26 C27 C28 -62.4(7) . . . . ?
C26 C27 C28 C33 -116.2(7) . . . . ?
C32 C27 C28 C33 1.6(7) . . . . ?
C26 C27 C28 C29 1.8(8) . . . . ?
C32 C27 C28 C29 119.6(6) . . . . ?
C22 C23 C29 C30 -60.7(7) . . . . ?
C24 C23 C29 C30 54.1(7) . . . . ?
C22 C23 C29 C28 -173.9(5) . . . . ?
C24 C23 C29 C28 -59.0(7) . . . . ?
C33 C28 C29 C30 60.2(7) . . . . ?
C27 C28 C29 C30 -54.3(8) . . . . ?
C33 C28 C29 C23 174.0(6) . . . . ?
C27 C28 C29 C23 59.5(8) . . . . ?
C23 C29 C30 C31 -53.9(8) . . . . ?
C28 C29 C30 C31 59.6(8) . . . . ?
C29 C30 C31 C26 -5.3(10) . . . . ?
C27 C26 C31 C30 -52.1(9) . . . . ?
C24 C26 C31 C30 60.5(8) . . . . ?
C33 N4 C32 O11 177.6(7) . . . . ?
C34 N4 C32 O11 3.6(11) . . . . ?
C33 N4 C32 C27 -0.7(8) . . . . ?
C34 N4 C32 C27 -174.7(6) . . . . ?
C26 C27 C32 O11 -61.4(9) . . . . ?
C28 C27 C32 O11 -179.0(7) . . . . ?
C26 C27 C32 N4 116.9(6) . . . . ?
C28 C27 C32 N4 -0.7(7) . . . . ?
C32 N4 C33 O16 -175.9(8) . . . . ?
C34 N4 C33 O16 -2.2(13) . . . . ?
C32 N4 C33 C28 1.8(9) . . . . ?
C34 N4 C33 C28 175.5(6) . . . . ?
C29 C28 C33 O16 56.8(11) . . . . ?
C27 C28 C33 O16 175.6(8) . . . . ?
C29 C28 C33 N4 -120.9(7) . . . . ?
C27 C28 C33 N4 -2.1(8) . . . . ?
C33 N4 C34 C36 -53.2(11) . . . . ?
C32 N4 C34 C36 120.2(8) . . . . ?
C33 N4 C34 C35 66.3(9) . . . . ?
C32 N4 C34 C35 -120.4(8) . . . . ?
Cu1 O9 C36 O10 9.2(18) . . . . ?
Cu1 O9 C36 C34 -179.9(8) . . . . ?
Cu2 O10 C36 O9 -4.4(16) . . . . ?
Cu2 O10 C36 C34 -175.7(7) . . . . ?
N4 C34 C36 O9 145.0(10) . . . . ?
C35 C34 C36 O9 27.9(15) . . . . ?
N4 C34 C36 O10 -42.8(13) . . . . ?
C35 C34 C36 O10 -160.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        64.90
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.091
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 0.000 -0.004 2543 427 ' '
2 0.333 0.667 0.274 84 49 ' '
3 0.667 0.333 0.726 84 49 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1038150'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H120 Cu4 N16 O33'
_chemical_formula_weight         2364.31
_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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32 2 1'

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

_cell_length_a                   16.74461(11)
_cell_length_b                   16.74461(11)
_cell_length_c                   34.2624(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8319.52(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    160.00(14)
_cell_measurement_reflns_used    43749
_cell_measurement_theta_min      2.5620
_cell_measurement_theta_max      61.0750

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3690
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160.00(14)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76532
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         61.12
_reflns_number_total             8491
_reflns_number_gt                8420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)+(0.0322P)²+3.4312P] 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   -0.006(15)
_refine_ls_number_reflns         8491
_refine_ls_number_parameters     720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_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 0.04839(2) -0.35336(2) 0.633667(8) 0.02971(8) Uani 1 1 d . . .
Cu2 Cu 0.13436(2) -0.18023(2) 0.650289(8) 0.02541(8) Uani 1 1 d . . .
O1 O 0.16346(11) -0.32581(11) 0.60714(4) 0.0338(4) Uani 1 1 d . . .
O2 O 0.23419(10) -0.17355(10) 0.61913(4) 0.0286(3) Uani 1 1 d . . .
O3 O 0.35393(11) -0.25047(10) 0.66275(4) 0.0331(4) Uani 1 1 d . . .
O4 O 0.47004(12) -0.05170(12) 0.56034(4) 0.0412(4) Uani 1 1 d . . .
O5 O -0.12992(14) -0.15462(14) 0.75336(4) 0.0503(5) Uani 1 1 d . . .
O6 O -0.15479(12) -0.23154(14) 0.62483(5) 0.0466(4) Uani 1 1 d . . .
O7 O 0.02818(10) -0.19679(11) 0.68009(4) 0.0312(3) Uani 1 1 d . . .
O8 O -0.04985(11) -0.34558(11) 0.66234(5) 0.0381(4) Uani 1 1 d . . .
O9 O 0.01005(11) -0.31550(11) 0.58609(4) 0.0351(4) Uani 1 1 d . . .
O10 O 0.07750(10) -0.16636(10) 0.60340(4) 0.0298(3) Uani 1 1 d . . .
O11 O 0.00575(12) -0.03145(12) 0.54069(5) 0.0376(4) Uani 1 1 d . . .
O12 O 0.16925(11) -0.17679(11) 0.52046(4) 0.0349(4) Uani 1 1 d . . .
O13 O 0.34092(12) 0.31195(12) 0.56327(5) 0.0413(4) Uani 1 1 d . . .
O14 O 0.50434(11) 0.16364(11) 0.54873(5) 0.0383(4) Uani 1 1 d . . .
O15 O 0.46436(11) 0.36335(11) 0.64970(4) 0.0355(4) Uani 1 1 d . . .
O16 O 0.39225(10) 0.21114(10) 0.63708(4) 0.0305(3) Uani 1 1 d . . .
N1 N 0.06723(12) -0.12461(12) 0.52831(5) 0.0273(4) Uani 1 1 d . . .
N2 N 0.43880(13) 0.25343(13) 0.56079(5) 0.0281(4) Uani 1 1 d . . .
N3 N 0.39725(12) -0.16552(12) 0.60621(5) 0.0241(4) Uani 1 1 d . . .
N4 N -0.14015(13) -0.20944(15) 0.69116(5) 0.0354(5) Uani 1 1 d . . .
N5 N -0.04286(14) -0.49985(14) 0.62753(6) 0.0374(5) Uani 1 1 d . . .
C23 C 0.23037(15) -0.24488(15) 0.60522(6) 0.0264(5) Uani 1 1 d . . .
C35 C -0.07088(17) -0.02276(19) 0.63021(6) 0.0357(5) Uani 1 1 d . . .
H35 H -0.0762 -0.0403 0.6020 0.043 Uiso 1 1 calc R . .
C34 C 0.01638(16) -0.01166(17) 0.64798(6) 0.0330(5) Uani 1 1 d . . .
H34 H 0.0596 -0.0207 0.6335 0.040 Uiso 1 1 calc R . .
C24 C 0.31725(14) -0.22842(15) 0.58273(6) 0.0258(4) Uani 1 1 d . . .
H24 H 0.3198 -0.1954 0.5580 0.031 Uiso 1 1 calc R . .
C25 C 0.31863(17) -0.31622(16) 0.57129(6) 0.0345(5) Uani 1 1 d . . .
H25 H 0.2985 -0.3586 0.5943 0.041 Uiso 1 1 calc R . .
C26 C 0.25138(19) -0.36478(19) 0.53772(7) 0.0467(6) Uani 1 1 d . . .
H26A H 0.1909 -0.3728 0.5444 0.070 Uiso 1 1 calc R . .
H26B H 0.2455 -0.4253 0.5333 0.070 Uiso 1 1 calc R . .
H26C H 0.2746 -0.3274 0.5140 0.070 Uiso 1 1 calc R . .
C27 C 0.4141(2) -0.2954(2) 0.55942(9) 0.0556(8) Uani 1 1 d . . .
H27A H 0.4364 -0.2508 0.5379 0.083 Uiso 1 1 calc R . .
H27B H 0.4118 -0.3524 0.5509 0.083 Uiso 1 1 calc R . .
H27C H 0.4560 -0.2695 0.5817 0.083 Uiso 1 1 calc R . .
C31 C 0.46624(15) -0.08062(15) 0.59304(6) 0.0281(5) Uani 1 1 d . . .
C28 C 0.40828(15) -0.18187(15) 0.64513(6) 0.0264(5) Uani 1 1 d . . .
C29 C 0.49591(15) -0.10054(15) 0.66042(6) 0.0271(5) Uani 1 1 d . . .
H29 H 0.5417 -0.1196 0.6679 0.033 Uiso 1 1 calc R . .
C30 C 0.53229(14) -0.03166(15) 0.62643(6) 0.0276(5) Uani 1 1 d . . .
H30 H 0.5963 -0.0165 0.6192 0.033 Uiso 1 1 calc R . .
C32 C 0.53026(15) 0.05692(14) 0.63762(6) 0.0267(5) Uani 1 1 d . . .
H32 H 0.5488 0.1008 0.6152 0.032 Uiso 1 1 calc R . .
C33 C 0.43490(15) 0.02912(15) 0.65174(6) 0.0257(4) Uani 1 1 d . . .
H33 H 0.3983 0.0515 0.6402 0.031 Uiso 1 1 calc R . .
C36 C -0.15213(17) -0.0972(2) 0.65421(6) 0.0387(6) Uani 1 1 d . . .
H36 H -0.2122 -0.1064 0.6441 0.046 Uiso 1 1 calc R . .
C39 C -0.15058(15) -0.18604(19) 0.65327(7) 0.0375(6) Uani 1 1 d . . .
C37 C -0.13982(16) -0.06923(19) 0.69765(6) 0.0383(6) Uani 1 1 d . . .
H37 H -0.1931 -0.0633 0.7071 0.046 Uiso 1 1 calc R . .
C38 C -0.13628(16) -0.14613(19) 0.71849(6) 0.0381(6) Uani 1 1 d . . .
C40 C -0.12729(16) -0.28665(18) 0.70113(7) 0.0379(6) Uani 1 1 d . . .
H40 H -0.1110 -0.2800 0.7295 0.046 Uiso 1 1 calc R . .
C41 C -0.21425(19) -0.3819(2) 0.69631(9) 0.0583(8) Uani 1 1 d . . .
H41 H -0.2224 -0.3986 0.6680 0.070 Uiso 1 1 calc R . .
C43 C -0.2033(3) -0.4533(3) 0.71841(12) 0.0900(13) Uani 1 1 d . . .
H43A H -0.1464 -0.4515 0.7101 0.135 Uiso 1 1 calc R . .
H43B H -0.2561 -0.5145 0.7131 0.135 Uiso 1 1 calc R . .
H43C H -0.2002 -0.4405 0.7464 0.135 Uiso 1 1 calc R . .
C42 C -0.2997(2) -0.3791(3) 0.71068(14) 0.0936(14) Uani 1 1 d . . .
H42A H -0.2877 -0.3513 0.7367 0.140 Uiso 1 1 calc R . .
H42B H -0.3524 -0.4420 0.7118 0.140 Uiso 1 1 calc R . .
H42C H -0.3135 -0.3422 0.6926 0.140 Uiso 1 1 calc R . .
C20 C -0.04256(15) -0.27594(16) 0.67894(6) 0.0315(5) Uani 1 1 d . . .
C1 C 0.02983(15) -0.23355(15) 0.58103(6) 0.0287(5) Uani 1 1 d . . .
C2 C -0.00787(15) -0.20921(16) 0.54476(6) 0.0312(5) Uani 1 1 d . . .
H2 H -0.0554 -0.1942 0.5542 0.037 Uiso 1 1 calc R . .
C4 C -0.14991(19) -0.3601(2) 0.52956(9) 0.0576(8) Uani 1 1 d . . .
H4A H -0.1425 -0.3829 0.5549 0.086 Uiso 1 1 calc R . .
H4B H -0.1780 -0.4114 0.5110 0.086 Uiso 1 1 calc R . .
H4C H -0.1897 -0.3331 0.5326 0.086 Uiso 1 1 calc R . .
C3 C -0.05540(17) -0.28668(18) 0.51433(7) 0.0404(6) Uani 1 1 d . . .
H3 H -0.0166 -0.3159 0.5102 0.048 Uiso 1 1 calc R . .
C5 C -0.0659(2) -0.2485(2) 0.47538(8) 0.0622(9) Uani 1 1 d . . .
H5A H -0.1002 -0.2159 0.4794 0.093 Uiso 1 1 calc R . .
H5B H -0.0994 -0.2994 0.4570 0.093 Uiso 1 1 calc R . .
H5C H -0.0047 -0.2056 0.4648 0.093 Uiso 1 1 calc R . .
C6 C 0.15126(15) -0.11538(16) 0.51762(6) 0.0270(5) Uani 1 1 d . . .
C7 C 0.06804(16) -0.04121(16) 0.52817(6) 0.0290(5) Uani 1 1 d . . .
C8 C 0.21426(16) -0.01729(15) 0.50437(6) 0.0285(5) Uani 1 1 d . . .
H8 H 0.2301 -0.0156 0.4761 0.034 Uiso 1 1 calc R . .
C9 C 0.15824(15) 0.03166(15) 0.51114(6) 0.0281(5) Uani 1 1 d . . .
H9 H 0.1476 0.0548 0.4859 0.034 Uiso 1 1 calc R . .
C10 C 0.21011(16) 0.11223(16) 0.54009(6) 0.0289(5) Uani 1 1 d . . .
H10 H 0.1741 0.1437 0.5459 0.035 Uiso 1 1 calc R . .
C11 C 0.22724(15) 0.07260(15) 0.57654(6) 0.0278(5) Uani 1 1 d . . .
H11 H 0.2063 0.0788 0.6015 0.033 Uiso 1 1 calc R . .
C12 C 0.27336(15) 0.02881(15) 0.57119(6) 0.0273(5) Uani 1 1 d . . .
H12 H 0.2872 0.0000 0.5919 0.033 Uiso 1 1 calc R . .
C13 C 0.30241(15) 0.02801(15) 0.52957(6) 0.0276(5) Uani 1 1 d . . .
H13 H 0.3377 -0.0054 0.5272 0.033 Uiso 1 1 calc R . .
C14 C 0.36114(15) 0.13007(15) 0.51652(6) 0.0284(5) Uani 1 1 d . . .
H14 H 0.3810 0.1338 0.4887 0.034 Uiso 1 1 calc R . .
C15 C 0.30504(16) 0.17983(15) 0.52190(6) 0.0295(5) Uani 1 1 d . . .
H15 H 0.2974 0.2046 0.4965 0.035 Uiso 1 1 calc R . .
C16 C 0.36047(16) 0.25714(15) 0.55026(6) 0.0307(5) Uani 1 1 d . . .
C17 C 0.44385(15) 0.18158(15) 0.54286(6) 0.0292(5) Uani 1 1 d . . .
C18 C 0.50321(16) 0.31126(15) 0.59118(6) 0.0299(5) Uani 1 1 d . . .
H18 H 0.5466 0.2874 0.5956 0.036 Uiso 1 1 calc R . .
C22 C 0.44838(16) 0.29448(16) 0.62929(6) 0.0290(5) Uani 1 1 d . . .
C19 C 0.56280(17) 0.41323(17) 0.57971(6) 0.0385(6) Uani 1 1 d . . .
H19 H 0.5264 0.4450 0.5839 0.046 Uiso 1 1 calc R . .
C21 C 0.6489(2) 0.4587(2) 0.60563(8) 0.0552(7) Uani 1 1 d . . .
H21A H 0.6303 0.4523 0.6331 0.083 Uiso 1 1 calc R . .
H21B H 0.6860 0.5242 0.5990 0.083 Uiso 1 1 calc R . .
H21C H 0.6855 0.4285 0.6014 0.083 Uiso 1 1 calc R . .
C1A C 0.5919(2) 0.4233(2) 0.53680(8) 0.0580(8) Uani 1 1 d . . .
H1AA H 0.6225 0.3875 0.5319 0.087 Uiso 1 1 calc R . .
H1AB H 0.6345 0.4884 0.5310 0.087 Uiso 1 1 calc R . .
H1AC H 0.5372 0.4005 0.5201 0.087 Uiso 1 1 calc R . .
C46 C -0.10857(19) -0.56722(18) 0.63204(8) 0.0418(6) Uani 1 1 d . . .
C47 C -0.1939(3) -0.6537(2) 0.63708(13) 0.0846(12) Uani 1 1 d . . .
H47A H -0.2298 -0.6694 0.6129 0.127 Uiso 1 1 calc R . .
H47B H -0.2296 -0.6477 0.6584 0.127 Uiso 1 1 calc R . .
H47C H -0.1800 -0.7026 0.6434 0.127 Uiso 1 1 calc R . .
N7 N 0.3846(3) -0.1817(3) 0.46193(11) 0.1035(12) Uani 1 1 d . . .
C49 C 0.4324(2) -0.1034(3) 0.46553(9) 0.0670(9) Uani 1 1 d . . .
C48 C 0.4940(2) -0.0060(2) 0.46853(8) 0.0567(7) Uani 1 1 d . . .
H48A H 0.4739 0.0263 0.4507 0.085 Uiso 1 1 calc R . .
H48B H 0.5565 0.0083 0.4616 0.085 Uiso 1 1 calc R . .
H48C H 0.4936 0.0141 0.4954 0.085 Uiso 1 1 calc R . .
N8 N -0.3837(3) -0.2052(3) 0.62226(12) 0.1025(12) Uani 1 1 d . A .
C45 C -0.3748(3) -0.2585(3) 0.60479(15) 0.0938(13) Uani 1 1 d . . .
C44 C -0.3610(5) -0.3193(5) 0.5816(3) 0.102(4) Uani 0.50 1 d P A 2
H44A H -0.3996 -0.3350 0.5582 0.154 Uiso 1 1 calc R . .
H44B H -0.3778 -0.3755 0.5965 0.154 Uiso 1 1 calc R . .
H44C H -0.2960 -0.2899 0.5740 0.154 Uiso 1 1 calc R . .
N6 N 0.3526(2) 0.2092(3) 0.93413(12) 0.1203(16) Uani 1 1 d . . .
C51 C 0.3999(2) 0.2546(2) 0.90982(10) 0.0620(8) Uani 1 1 d . . .
C50 C 0.4616(2) 0.31464(19) 0.88081(8) 0.0495(7) Uani 1 1 d . . .
H50A H 0.4427 0.2852 0.8551 0.074 Uiso 1 1 calc R . .
H50B H 0.5243 0.3276 0.8866 0.074 Uiso 1 1 calc R . .
H50C H 0.4602 0.3725 0.8807 0.074 Uiso 1 1 calc R . .
O17 O 0.22097(17) 0.0000 0.6667 0.0570(7) Uani 1 2 d S . .


_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 O1 1.9653(16) . ?
Cu1 O15 1.9702(15) 4_556 ?
Cu1 O9 1.9693(15) . ?
Cu1 O8 1.9755(17) . ?
Cu1 N5 2.156(2) . ?
Cu1 Cu2 2.5743(4) . ?
Cu2 O2 1.9389(15) . ?
Cu2 O10 1.9396(14) . ?
Cu2 O16 1.9406(14) 4_556 ?
Cu2 O7 1.9462(15) . ?
O1 C23 1.256(3) . ?
O2 C23 1.258(3) . ?
O3 C28 1.211(3) . ?
O4 C31 1.210(3) . ?
O5 C38 1.214(3) . ?
O6 C39 1.217(3) . ?
O7 C20 1.261(3) . ?
O8 C20 1.248(3) . ?
O9 C1 1.252(3) . ?
O10 C1 1.262(3) . ?
O11 C7 1.212(3) . ?
O12 C6 1.211(3) . ?
O13 C16 1.204(3) . ?
O14 C17 1.209(3) . ?
O15 C22 1.258(3) . ?
O15 Cu1 1.9702(15) 4_556 ?
O16 C22 1.261(3) . ?
O16 Cu2 1.9406(14) 4_556 ?
N1 C6 1.386(3) . ?
N1 C7 1.390(3) . ?
N1 C2 1.458(3) . ?
N2 C16 1.391(3) . ?
N2 C17 1.391(3) . ?
N2 C18 1.463(3) . ?
N3 C31 1.385(3) . ?
N3 C28 1.392(3) . ?
N3 C24 1.463(3) . ?
N4 C38 1.391(3) . ?
N4 C39 1.392(3) . ?
N4 C40 1.453(3) . ?
N5 C46 1.125(3) . ?
C23 C24 1.544(3) . ?
C35 C34 1.506(3) . ?
C35 C36 1.544(4) . ?
C35 C37 1.549(4) 4_556 ?
C35 H35 1.0000 . ?
C34 C34 1.324(5) 4_556 ?
C34 H34 0.9500 . ?
C24 C25 1.533(3) . ?
C24 H24 1.0000 . ?
C25 C27 1.512(4) . ?
C25 C26 1.529(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C30 1.516(3) . ?
C28 C29 1.511(3) . ?
C29 C30 1.535(3) . ?
C29 C32 1.554(3) 4_556 ?
C29 H29 1.0000 . ?
C30 C32 1.549(3) . ?
C30 H30 1.0000 . ?
C32 C33 1.503(3) . ?
C32 C29 1.554(3) 4_556 ?
C32 H32 1.0000 . ?
C33 C33 1.326(4) 4_556 ?
C33 H33 0.9500 . ?
C36 C39 1.502(4) . ?
C36 C37 1.543(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.499(4) . ?
C37 C35 1.549(4) 4_556 ?
C37 H37 1.0000 . ?
C40 C41 1.539(4) . ?
C40 C20 1.539(3) . ?
C40 H40 1.0000 . ?
C41 C43 1.502(5) . ?
C41 C42 1.535(5) . ?
C41 H41 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1 C2 1.538(3) . ?
C2 C3 1.540(3) . ?
C2 H2 1.0000 . ?
C4 C3 1.531(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 C5 1.527(4) . ?
C3 H3 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.511(3) . ?
C7 C9 1.506(3) . ?
C8 C9 1.541(3) . ?
C8 C13 1.543(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.545(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.508(3) . ?
C10 C15 1.548(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.317(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.509(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.551(3) . ?
C13 H13 1.0000 . ?
C14 C17 1.510(3) . ?
C14 C15 1.547(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.510(3) . ?
C15 H15 1.0000 . ?
C18 C19 1.537(3) . ?
C18 C22 1.539(3) . ?
C18 H18 1.0000 . ?
C19 C21 1.533(4) . ?
C19 C1A 1.531(3) . ?
C19 H19 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C46 C47 1.449(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N7 C49 1.150(5) . ?
C49 C48 1.433(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N8 C45 1.145(6) . ?
C45 C44 1.396(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N6 C51 1.138(5) . ?
C51 C50 1.424(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O15 89.67(6) . 4_556 ?
O1 Cu1 O9 88.90(7) . . ?
O15 Cu1 O9 167.99(7) 4_556 . ?
O1 Cu1 O8 164.91(7) . . ?
O15 Cu1 O8 89.77(7) 4_556 . ?
O9 Cu1 O8 88.52(7) . . ?
O1 Cu1 N5 106.02(7) . . ?
O15 Cu1 N5 94.63(7) 4_556 . ?
O9 Cu1 N5 97.23(7) . . ?
O8 Cu1 N5 89.06(7) . . ?
O1 Cu1 Cu2 84.69(5) . . ?
O15 Cu1 Cu2 83.19(5) 4_556 . ?
O9 Cu1 Cu2 84.80(5) . . ?
O8 Cu1 Cu2 80.27(5) . . ?
N5 Cu1 Cu2 169.10(6) . . ?
O2 Cu2 O10 89.87(6) . . ?
O2 Cu2 O16 90.64(6) . 4_556 ?
O10 Cu2 O16 172.60(7) . 4_556 ?
O2 Cu2 O7 175.51(7) . . ?
O10 Cu2 O7 89.05(6) . . ?
O16 Cu2 O7 89.88(6) 4_556 . ?
O2 Cu2 Cu1 85.62(5) . . ?
O10 Cu2 Cu1 85.41(5) . . ?
O16 Cu2 Cu1 87.26(5) 4_556 . ?
O7 Cu2 Cu1 89.94(5) . . ?
C23 O1 Cu1 121.23(15) . . ?
C23 O2 Cu2 121.39(14) . . ?
C20 O7 Cu2 116.39(15) . . ?
C20 O8 Cu1 126.37(15) . . ?
C1 O9 Cu1 121.14(14) . . ?
C1 O10 Cu2 121.73(14) . . ?
C22 O15 Cu1 123.03(15) . 4_556 ?
C22 O16 Cu2 119.75(14) . 4_556 ?
C6 N1 C7 112.81(19) . . ?
C6 N1 C2 123.04(18) . . ?
C7 N1 C2 123.24(19) . . ?
C16 N2 C17 112.99(18) . . ?
C16 N2 C18 123.66(18) . . ?
C17 N2 C18 122.92(19) . . ?
C31 N3 C28 112.93(17) . . ?
C31 N3 C24 123.59(16) . . ?
C28 N3 C24 123.31(17) . . ?
C38 N4 C39 112.2(2) . . ?
C38 N4 C40 123.26(19) . . ?
C39 N4 C40 124.4(2) . . ?
C46 N5 Cu1 155.4(2) . . ?
O1 C23 O2 126.8(2) . . ?
O1 C23 C24 118.12(19) . . ?
O2 C23 C24 115.06(18) . . ?
C34 C35 C36 107.06(18) . . ?
C34 C35 C37 107.9(2) . 4_556 ?
C36 C35 C37 107.52(19) . 4_556 ?
C34 C35 H35 111.4 . . ?
C36 C35 H35 111.4 . . ?
C37 C35 H35 111.4 4_556 . ?
C34 C34 C35 114.71(12) 4_556 . ?
C34 C34 H34 122.6 4_556 . ?
C35 C34 H34 122.6 . . ?
N3 C24 C25 112.56(18) . . ?
N3 C24 C23 107.20(16) . . ?
C25 C24 C23 114.89(18) . . ?
N3 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C23 C24 H24 107.3 . . ?
C27 C25 C26 109.5(2) . . ?
C27 C25 C24 111.7(2) . . ?
C26 C25 C24 110.0(2) . . ?
C27 C25 H25 108.6 . . ?
C26 C25 H25 108.6 . . ?
C24 C25 H25 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C31 N3 124.3(2) . . ?
O4 C31 C30 127.2(2) . . ?
N3 C31 C30 108.53(17) . . ?
O3 C28 N3 123.6(2) . . ?
O3 C28 C29 127.78(19) . . ?
N3 C28 C29 108.62(18) . . ?
C28 C29 C30 104.83(16) . . ?
C28 C29 C32 109.80(18) . 4_556 ?
C30 C29 C32 109.63(17) . 4_556 ?
C28 C29 H29 110.8 . . ?
C30 C29 H29 110.8 . . ?
C32 C29 H29 110.8 4_556 . ?
C31 C30 C29 104.96(17) . . ?
C31 C30 C32 110.20(17) . . ?
C29 C30 C32 109.96(17) . . ?
C31 C30 H30 110.5 . . ?
C29 C30 H30 110.5 . . ?
C32 C30 H30 110.5 . . ?
C33 C32 C30 108.17(17) . . ?
C33 C32 C29 107.01(16) . 4_556 ?
C30 C32 C29 106.91(17) . 4_556 ?
C33 C32 H32 111.5 . . ?
C30 C32 H32 111.5 . . ?
C29 C32 H32 111.5 4_556 . ?
C33 C33 C32 114.79(12) 4_556 . ?
C33 C33 H33 122.6 4_556 . ?
C32 C33 H33 122.6 . . ?
C39 C36 C37 104.8(2) . . ?
C39 C36 C35 110.08(19) . . ?
C37 C36 C35 109.8(2) . . ?
C39 C36 H36 110.7 . . ?
C37 C36 H36 110.7 . . ?
C35 C36 H36 110.7 . . ?
O6 C39 N4 123.1(3) . . ?
O6 C39 C36 127.8(2) . . ?
N4 C39 C36 109.0(2) . . ?
C38 C37 C36 104.8(2) . . ?
C38 C37 C35 110.55(19) . 4_556 ?
C36 C37 C35 109.51(19) . 4_556 ?
C38 C37 H37 110.6 . . ?
C36 C37 H37 110.6 . . ?
C35 C37 H37 110.6 4_556 . ?
O5 C38 N4 123.1(2) . . ?
O5 C38 C37 127.8(2) . . ?
N4 C38 C37 109.09(19) . . ?
N4 C40 C41 114.3(2) . . ?
N4 C40 C20 108.56(18) . . ?
C41 C40 C20 114.0(2) . . ?
N4 C40 H40 106.4 . . ?
C41 C40 H40 106.4 . . ?
C20 C40 H40 106.4 . . ?
C43 C41 C42 110.4(3) . . ?
C43 C41 C40 110.0(3) . . ?
C42 C41 C40 110.3(3) . . ?
C43 C41 H41 108.7 . . ?
C42 C41 H41 108.7 . . ?
C40 C41 H41 108.7 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C20 O7 126.7(2) . . ?
O8 C20 C40 117.6(2) . . ?
O7 C20 C40 115.7(2) . . ?
O9 C1 O10 126.6(2) . . ?
O9 C1 C2 118.91(19) . . ?
O10 C1 C2 114.53(19) . . ?
N1 C2 C3 112.85(18) . . ?
N1 C2 C1 107.51(17) . . ?
C3 C2 C1 115.6(2) . . ?
N1 C2 H2 106.8 . . ?
C3 C2 H2 106.8 . . ?
C1 C2 H2 106.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C3 C5 110.2(2) . . ?
C4 C3 C2 109.7(2) . . ?
C5 C3 C2 111.0(2) . . ?
C4 C3 H3 108.6 . . ?
C5 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O12 C6 N1 123.6(2) . . ?
O12 C6 C8 127.7(2) . . ?
N1 C6 C8 108.58(18) . . ?
O11 C7 N1 123.9(2) . . ?
O11 C7 C9 127.6(2) . . ?
N1 C7 C9 108.52(19) . . ?
C6 C8 C9 104.67(17) . . ?
C6 C8 C13 110.04(17) . . ?
C9 C8 C13 109.98(17) . . ?
C6 C8 H8 110.7 . . ?
C9 C8 H8 110.7 . . ?
C13 C8 H8 110.7 . . ?
C7 C9 C8 104.94(18) . . ?
C7 C9 C10 110.92(17) . . ?
C8 C9 C10 109.57(17) . . ?
C7 C9 H9 110.4 . . ?
C8 C9 H9 110.4 . . ?
C10 C9 H9 110.4 . . ?
C11 C10 C15 107.67(18) . . ?
C11 C10 C9 107.17(18) . . ?
C15 C10 C9 107.67(17) . . ?
C11 C10 H10 111.4 . . ?
C15 C10 H10 111.4 . . ?
C9 C10 H10 111.4 . . ?
C12 C11 C10 115.04(19) . . ?
C12 C11 H11 122.5 . . ?
C10 C11 H11 122.5 . . ?
C11 C12 C13 114.72(19) . . ?
C11 C12 H12 122.6 . . ?
C13 C12 H12 122.6 . . ?
C12 C13 C8 107.44(17) . . ?
C12 C13 C14 106.99(18) . . ?
C8 C13 C14 107.70(17) . . ?
C12 C13 H13 111.5 . . ?
C8 C13 H13 111.5 . . ?
C14 C13 H13 111.5 . . ?
C17 C14 C15 104.57(18) . . ?
C17 C14 C13 110.62(17) . . ?
C15 C14 C13 109.74(17) . . ?
C17 C14 H14 110.6 . . ?
C15 C14 H14 110.6 . . ?
C13 C14 H14 110.6 . . ?
C16 C15 C10 109.52(17) . . ?
C16 C15 C14 105.06(18) . . ?
C10 C15 C14 109.40(18) . . ?
C16 C15 H15 110.9 . . ?
C10 C15 H15 110.9 . . ?
C14 C15 H15 110.9 . . ?
O13 C16 N2 124.1(2) . . ?
O13 C16 C15 127.4(2) . . ?
N2 C16 C15 108.52(18) . . ?
O14 C17 N2 124.2(2) . . ?
O14 C17 C14 126.9(2) . . ?
N2 C17 C14 108.85(18) . . ?
N2 C18 C19 114.04(18) . . ?
N2 C18 C22 107.94(18) . . ?
C19 C18 C22 114.61(19) . . ?
N2 C18 H18 106.6 . . ?
C19 C18 H18 106.6 . . ?
C22 C18 H18 106.6 . . ?
O15 C22 O16 126.6(2) . . ?
O15 C22 C18 118.1(2) . . ?
O16 C22 C18 115.35(19) . . ?
C21 C19 C1A 109.5(2) . . ?
C21 C19 C18 109.3(2) . . ?
C1A C19 C18 111.2(2) . . ?
C21 C19 H19 108.9 . . ?
C1A C19 H19 108.9 . . ?
C18 C19 H19 108.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C1A H1AA 109.5 . . ?
C19 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C19 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N5 C46 C47 178.8(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C49 C48 177.5(4) . . ?
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 C45 C44 176.3(7) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C51 C50 177.2(4) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 Cu2 O2 3.47(6) . . . . ?
O15 Cu1 Cu2 O2 93.77(6) 4_556 . . . ?
O9 Cu1 Cu2 O2 -85.91(7) . . . . ?
O8 Cu1 Cu2 O2 -175.29(7) . . . . ?
N5 Cu1 Cu2 O2 172.8(3) . . . . ?
O1 Cu1 Cu2 O10 93.69(6) . . . . ?
O15 Cu1 Cu2 O10 -176.01(7) 4_556 . . . ?
O9 Cu1 Cu2 O10 4.31(7) . . . . ?
O8 Cu1 Cu2 O10 -85.07(7) . . . . ?
N5 Cu1 Cu2 O10 -97.0(3) . . . . ?
O1 Cu1 Cu2 O16 -87.38(6) . . . 4_556 ?
O15 Cu1 Cu2 O16 2.92(7) 4_556 . . 4_556 ?
O9 Cu1 Cu2 O16 -176.76(7) . . . 4_556 ?
O8 Cu1 Cu2 O16 93.86(7) . . . 4_556 ?
N5 Cu1 Cu2 O16 81.9(3) . . . 4_556 ?
O1 Cu1 Cu2 O7 -177.26(6) . . . . ?
O15 Cu1 Cu2 O7 -86.96(7) 4_556 . . . ?
O9 Cu1 Cu2 O7 93.36(7) . . . . ?
O8 Cu1 Cu2 O7 3.98(6) . . . . ?
N5 Cu1 Cu2 O7 -7.9(3) . . . . ?
O15 Cu1 O1 C23 -86.30(16) 4_556 . . . ?
O9 Cu1 O1 C23 81.78(16) . . . . ?
O8 Cu1 O1 C23 1.6(3) . . . . ?
N5 Cu1 O1 C23 178.98(15) . . . . ?
Cu2 Cu1 O1 C23 -3.10(15) . . . . ?
O10 Cu2 O2 C23 -90.41(15) . . . . ?
O16 Cu2 O2 C23 82.21(15) 4_556 . . . ?
O7 Cu2 O2 C23 -14.3(9) . . . . ?
Cu1 Cu2 O2 C23 -5.00(14) . . . . ?
O2 Cu2 O7 C20 4.1(9) . . . . ?
O10 Cu2 O7 C20 80.24(16) . . . . ?
O16 Cu2 O7 C20 -92.44(16) 4_556 . . . ?
Cu1 Cu2 O7 C20 -5.18(15) . . . . ?
O1 Cu1 O8 C20 -8.9(4) . . . . ?
O15 Cu1 O8 C20 79.01(18) 4_556 . . . ?
O9 Cu1 O8 C20 -89.10(18) . . . . ?
N5 Cu1 O8 C20 173.64(18) . . . . ?
Cu2 Cu1 O8 C20 -4.12(17) . . . . ?
O1 Cu1 O9 C1 -89.85(17) . . . . ?
O15 Cu1 O9 C1 -6.6(4) 4_556 . . . ?
O8 Cu1 O9 C1 75.28(17) . . . . ?
N5 Cu1 O9 C1 164.15(17) . . . . ?
Cu2 Cu1 O9 C1 -5.08(16) . . . . ?
O2 Cu2 O10 C1 80.60(16) . . . . ?
O16 Cu2 O10 C1 -13.3(6) 4_556 . . . ?
O7 Cu2 O10 C1 -95.04(16) . . . . ?
Cu1 Cu2 O10 C1 -5.02(15) . . . . ?
O1 Cu1 N5 C46 177.8(5) . . . . ?
O15 Cu1 N5 C46 86.8(5) 4_556 . . . ?
O9 Cu1 N5 C46 -91.3(5) . . . . ?
O8 Cu1 N5 C46 -2.9(5) . . . . ?
Cu2 Cu1 N5 C46 8.8(7) . . . . ?
Cu1 O1 C23 O2 0.2(3) . . . . ?
Cu1 O1 C23 C24 -178.06(13) . . . . ?
Cu2 O2 C23 O1 4.4(3) . . . . ?
Cu2 O2 C23 C24 -177.26(12) . . . . ?
C36 C35 C34 C34 -58.1(3) . . . 4_556 ?
C37 C35 C34 C34 57.4(3) 4_556 . . 4_556 ?
C31 N3 C24 C25 111.7(2) . . . . ?
C28 N3 C24 C25 -73.3(2) . . . . ?
C31 N3 C24 C23 -121.0(2) . . . . ?
C28 N3 C24 C23 54.0(2) . . . . ?
O1 C23 C24 N3 -136.40(18) . . . . ?
O2 C23 C24 N3 45.1(2) . . . . ?
O1 C23 C24 C25 -10.5(3) . . . . ?
O2 C23 C24 C25 170.99(18) . . . . ?
N3 C24 C25 C27 -41.6(3) . . . . ?
C23 C24 C25 C27 -164.7(2) . . . . ?
N3 C24 C25 C26 -163.36(19) . . . . ?
C23 C24 C25 C26 73.6(2) . . . . ?
C28 N3 C31 O4 -179.3(2) . . . . ?
C24 N3 C31 O4 -3.8(3) . . . . ?
C28 N3 C31 C30 -0.7(2) . . . . ?
C24 N3 C31 C30 174.81(18) . . . . ?
C31 N3 C28 O3 177.3(2) . . . . ?
C24 N3 C28 O3 1.8(3) . . . . ?
C31 N3 C28 C29 -1.7(2) . . . . ?
C24 N3 C28 C29 -177.14(18) . . . . ?
O3 C28 C29 C30 -175.7(2) . . . . ?
N3 C28 C29 C30 3.2(2) . . . . ?
O3 C28 C29 C32 -58.0(3) . . . 4_556 ?
N3 C28 C29 C32 120.88(18) . . . 4_556 ?
O4 C31 C30 C29 -178.8(2) . . . . ?
N3 C31 C30 C29 2.6(2) . . . . ?
O4 C31 C30 C32 62.9(3) . . . . ?
N3 C31 C30 C32 -115.73(19) . . . . ?
C28 C29 C30 C31 -3.4(2) . . . . ?
C32 C29 C30 C31 -121.23(18) 4_556 . . . ?
C28 C29 C30 C32 115.08(19) . . . . ?
C32 C29 C30 C32 -2.7(2) 4_556 . . . ?
C31 C30 C32 C33 62.8(2) . . . . ?
C29 C30 C32 C33 -52.4(2) . . . . ?
C31 C30 C32 C29 177.76(17) . . . 4_556 ?
C29 C30 C32 C29 62.5(2) . . . 4_556 ?
C30 C32 C33 C33 57.1(3) . . . 4_556 ?
C29 C32 C33 C33 -57.7(3) 4_556 . . 4_556 ?
C34 C35 C36 C39 -58.7(2) . . . . ?
C37 C35 C36 C39 -174.47(18) 4_556 . . . ?
C34 C35 C36 C37 56.1(3) . . . . ?
C37 C35 C36 C37 -59.6(2) 4_556 . . . ?
C38 N4 C39 O6 179.4(2) . . . . ?
C40 N4 C39 O6 4.0(4) . . . . ?
C38 N4 C39 C36 1.3(3) . . . . ?
C40 N4 C39 C36 -174.1(2) . . . . ?
C37 C36 C39 O6 -177.2(2) . . . . ?
C35 C36 C39 O6 -59.2(3) . . . . ?
C37 C36 C39 N4 0.8(2) . . . . ?
C35 C36 C39 N4 118.81(19) . . . . ?
C39 C36 C37 C38 -2.4(2) . . . . ?
C35 C36 C37 C38 -120.6(2) . . . . ?
C39 C36 C37 C35 116.2(2) . . . 4_556 ?
C35 C36 C37 C35 -2.0(3) . . . 4_556 ?
C39 N4 C38 O5 177.9(2) . . . . ?
C40 N4 C38 O5 -6.7(4) . . . . ?
C39 N4 C38 C37 -2.9(3) . . . . ?
C40 N4 C38 C37 172.5(2) . . . . ?
C36 C37 C38 O5 -177.6(2) . . . . ?
C35 C37 C38 O5 64.4(3) 4_556 . . . ?
C36 C37 C38 N4 3.2(2) . . . . ?
C35 C37 C38 N4 -114.7(2) 4_556 . . . ?
C38 N4 C40 C41 112.8(3) . . . . ?
C39 N4 C40 C41 -72.3(3) . . . . ?
C38 N4 C40 C20 -118.6(2) . . . . ?
C39 N4 C40 C20 56.2(3) . . . . ?
N4 C40 C41 C43 -162.6(2) . . . . ?
C20 C40 C41 C43 71.7(3) . . . . ?
N4 C40 C41 C42 -40.5(4) . . . . ?
C20 C40 C41 C42 -166.3(3) . . . . ?
Cu1 O8 C20 O7 1.4(3) . . . . ?
Cu1 O8 C20 C40 -177.44(14) . . . . ?
Cu2 O7 C20 O8 3.9(3) . . . . ?
Cu2 O7 C20 C40 -177.32(14) . . . . ?
N4 C40 C20 O8 -134.4(2) . . . . ?
C41 C40 C20 O8 -5.7(3) . . . . ?
N4 C40 C20 O7 46.7(3) . . . . ?
C41 C40 C20 O7 175.4(2) . . . . ?
Cu1 O9 C1 O10 3.0(3) . . . . ?
Cu1 O9 C1 C2 -175.59(14) . . . . ?
Cu2 O10 C1 O9 2.8(3) . . . . ?
Cu2 O10 C1 C2 -178.59(13) . . . . ?
C6 N1 C2 C3 -72.8(3) . . . . ?
C7 N1 C2 C3 118.9(2) . . . . ?
C6 N1 C2 C1 55.8(2) . . . . ?
C7 N1 C2 C1 -112.5(2) . . . . ?
O9 C1 C2 N1 -135.9(2) . . . . ?
O10 C1 C2 N1 45.3(2) . . . . ?
O9 C1 C2 C3 -8.9(3) . . . . ?
O10 C1 C2 C3 172.33(19) . . . . ?
N1 C2 C3 C4 -161.9(2) . . . . ?
C1 C2 C3 C4 73.8(3) . . . . ?
N1 C2 C3 C5 -39.9(3) . . . . ?
C1 C2 C3 C5 -164.2(2) . . . . ?
C7 N1 C6 O12 170.45(19) . . . . ?
C2 N1 C6 O12 1.0(3) . . . . ?
C7 N1 C6 C8 -6.8(2) . . . . ?
C2 N1 C6 C8 -176.21(17) . . . . ?
C6 N1 C7 O11 -171.37(19) . . . . ?
C2 N1 C7 O11 -2.0(3) . . . . ?
C6 N1 C7 C9 7.3(2) . . . . ?
C2 N1 C7 C9 176.66(17) . . . . ?
O12 C6 C8 C9 -173.7(2) . . . . ?
N1 C6 C8 C9 3.4(2) . . . . ?
O12 C6 C8 C13 -55.5(3) . . . . ?
N1 C6 C8 C13 121.57(18) . . . . ?
O11 C7 C9 C8 174.0(2) . . . . ?
N1 C7 C9 C8 -4.6(2) . . . . ?
O11 C7 C9 C10 55.7(3) . . . . ?
N1 C7 C9 C10 -122.85(18) . . . . ?
C6 C8 C9 C7 0.7(2) . . . . ?
C13 C8 C9 C7 -117.47(18) . . . . ?
C6 C8 C9 C10 119.85(18) . . . . ?
C13 C8 C9 C10 1.7(2) . . . . ?
C7 C9 C10 C11 59.8(2) . . . . ?
C8 C9 C10 C11 -55.6(2) . . . . ?
C7 C9 C10 C15 175.40(17) . . . . ?
C8 C9 C10 C15 60.0(2) . . . . ?
C15 C10 C11 C12 -58.5(2) . . . . ?
C9 C10 C11 C12 57.1(2) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C8 -58.2(2) . . . . ?
C11 C12 C13 C14 57.2(2) . . . . ?
C6 C8 C13 C12 -61.4(2) . . . . ?
C9 C8 C13 C12 53.4(2) . . . . ?
C6 C8 C13 C14 -176.30(17) . . . . ?
C9 C8 C13 C14 -61.5(2) . . . . ?
C12 C13 C14 C17 58.7(2) . . . . ?
C8 C13 C14 C17 173.95(17) . . . . ?
C12 C13 C14 C15 -56.2(2) . . . . ?
C8 C13 C14 C15 59.1(2) . . . . ?
C11 C10 C15 C16 -61.5(2) . . . . ?
C9 C10 C15 C16 -176.80(17) . . . . ?
C11 C10 C15 C14 53.1(2) . . . . ?
C9 C10 C15 C14 -62.2(2) . . . . ?
C17 C14 C15 C16 1.0(2) . . . . ?
C13 C14 C15 C16 119.71(18) . . . . ?
C17 C14 C15 C10 -116.44(18) . . . . ?
C13 C14 C15 C10 2.2(2) . . . . ?
C17 N2 C16 O13 177.5(2) . . . . ?
C18 N2 C16 O13 4.9(3) . . . . ?
C17 N2 C16 C15 -0.2(2) . . . . ?
C18 N2 C16 C15 -172.83(18) . . . . ?
C10 C15 C16 O13 -60.8(3) . . . . ?
C14 C15 C16 O13 -178.2(2) . . . . ?
C10 C15 C16 N2 116.81(19) . . . . ?
C14 C15 C16 N2 -0.6(2) . . . . ?
C16 N2 C17 O14 -177.5(2) . . . . ?
C18 N2 C17 O14 -4.8(3) . . . . ?
C16 N2 C17 C14 0.9(2) . . . . ?
C18 N2 C17 C14 173.60(18) . . . . ?
C15 C14 C17 O14 177.1(2) . . . . ?
C13 C14 C17 O14 59.1(3) . . . . ?
C15 C14 C17 N2 -1.2(2) . . . . ?
C13 C14 C17 N2 -119.24(19) . . . . ?
C16 N2 C18 C19 -71.7(3) . . . . ?
C17 N2 C18 C19 116.4(2) . . . . ?
C16 N2 C18 C22 56.9(3) . . . . ?
C17 N2 C18 C22 -115.1(2) . . . . ?
Cu1 O15 C22 O16 -0.2(3) 4_556 . . . ?
Cu1 O15 C22 C18 -178.85(14) 4_556 . . . ?
Cu2 O16 C22 O15 4.0(3) 4_556 . . . ?
Cu2 O16 C22 C18 -177.29(14) 4_556 . . . ?
N2 C18 C22 O15 -136.2(2) . . . . ?
C19 C18 C22 O15 -8.0(3) . . . . ?
N2 C18 C22 O16 45.0(2) . . . . ?
C19 C18 C22 O16 173.23(19) . . . . ?
N2 C18 C19 C21 -159.1(2) . . . . ?
C22 C18 C19 C21 75.8(3) . . . . ?
N2 C18 C19 C1A -38.2(3) . . . . ?
C22 C18 C19 C1A -163.3(2) . . . . ?
Cu1 N5 C46 C47 94(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        61.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1038151'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C100 H121 Cu4 N8 O34, 2(C100 H112 Cu4 N8 O34), 3(O)'
_chemical_formula_sum            'C300 H345 Cu12 N24 O105'
_chemical_formula_weight         6729.46
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   17.37579(16)
_cell_length_b                   18.2874(2)
_cell_length_c                   32.7446(2)
_cell_angle_alpha                77.6702(8)
_cell_angle_beta                 78.5238(7)
_cell_angle_gamma                64.3532(10)
_cell_volume                     9096.12(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    71822
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      64.6570
_cell_measurement_theta_min      3.5850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3501
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            150437
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.987
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   16.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       32.0000   97.0000 -102.4710 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -14.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  -38.0000 -180.0000 136

#__ type_ start__ end____ width___ exp.time_
  3 omega -117.00   -6.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  -77.0000  120.0000 222

#__ type_ start__ end____ width___ exp.time_
  4 omega -120.00  -25.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  166.0000  153.3955 190

#__ type_ start__ end____ width___ exp.time_
  5 omega -110.00  -79.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  -19.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega  -73.00    6.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  -19.0000  -60.0000 158

#__ type_ start__ end____ width___ exp.time_
  7 omega -114.00  -10.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748  -57.0000  -60.0000 208

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   36.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -39.7748   38.0000   90.0000 172

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   31.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000  -21.1909 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   43.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   92.7901 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   17.00   42.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000 -163.5486 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   17.00   42.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  137.7473 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   18.00   43.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  -97.8438 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   17.00   42.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000   25.0359 50

#__ type_ start__ end____ width___ exp.time_
 15 omega   22.00   47.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  -47.2604 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   22.00   47.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  121.0442 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00   99.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000   28.1992 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   58.00   0.5000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000   28.1992 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00   61.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  114.2570 52

#__ type_ start__ end____ width___ exp.time_
 20 omega  103.00  136.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  114.2570 66

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   63.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  154.1925 50

#__ type_ start__ end____ width___ exp.time_
 22 omega  110.00  151.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -94.6003 82

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   63.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -94.6003 50

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   63.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000 -166.2780 50

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   63.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -54.2410 50

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00   64.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000 -139.7272 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   64.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -28.4731 52

#__ type_ start__ end____ width___ exp.time_
 28 omega  118.00  144.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  154.1925 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   47.00   72.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       80.0000   75.0000   62.3431 50

#__ type_ start__ end____ width___ exp.time_
 30 omega   86.00  154.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       84.0000   76.0000  -27.9949 136

#__ type_ start__ end____ width___ exp.time_
 31 omega   51.00   77.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       84.0000   76.0000  -27.9949 52

#__ type_ start__ end____ width___ exp.time_
 32 omega   86.00  138.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 33 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 34 omega   30.00  105.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408 -125.0000    0.0000 150

#__ type_ start__ end____ width___ exp.time_
 35 omega   87.00  167.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -180.0000 160

#__ type_ start__ end____ width___ exp.time_
 36 omega   57.00   83.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 37 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 38 omega   29.00  120.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408 -125.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
 39 omega   19.00   76.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408  -94.0000   90.0000 114

#__ type_ start__ end____ width___ exp.time_
 40 omega   13.00  122.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408  -77.0000 -180.0000 218

#__ type_ start__ end____ width___ exp.time_
 41 omega   86.00  136.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 42 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 43 omega    7.00   92.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408  -94.0000   30.0000 170

#__ type_ start__ end____ width___ exp.time_
 44 omega   85.00  168.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  120.0000 166

#__ type_ start__ end____ width___ exp.time_
 45 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 46 omega   84.00  137.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
 47 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 48 omega   91.00  166.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000    0.0000 150

#__ type_ start__ end____ width___ exp.time_
 49 omega   55.00   88.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 50 omega   90.00  167.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   60.0000 154

#__ type_ start__ end____ width___ exp.time_
 51 omega   88.00  165.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   30.0000 154

#__ type_ start__ end____ width___ exp.time_
 52 omega   55.00   80.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 53 omega   55.00   81.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 54 omega   86.00  165.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000 -120.0000 158

#__ type_ start__ end____ width___ exp.time_
 55 omega   55.00  127.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  150.0000 144

#__ type_ start__ end____ width___ exp.time_
 56 omega   55.00  144.00   0.5000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       89.1408   77.0000  -60.0000 178
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0467704000
_diffrn_orient_matrix_UB_12      0.0558263000
_diffrn_orient_matrix_UB_13      -0.0021044000
_diffrn_orient_matrix_UB_21      0.0616879000
_diffrn_orient_matrix_UB_22      -0.0659275000
_diffrn_orient_matrix_UB_23      0.0301839000
_diffrn_orient_matrix_UB_31      0.0618361000
_diffrn_orient_matrix_UB_32      -0.0381457000
_diffrn_orient_matrix_UB_33      -0.0379236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                53419
_reflns_number_total             58612
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 23529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4063
_refine_ls_number_reflns         58612
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0784P)²+0.7572P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C301, C300
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C299, C298
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(C98B)=1-FVAR(1)
 Sof(C98A)=FVAR(1)
 Fixed Sof: O1A(0.5) O1B(0.5)
4.a Ternary CH refined with riding coordinates:
 C102(H102), C109(H109), C110(H110), C111(H111), C114(H114), C115(H115),
 C116(H116), C119(H119), C126(H126), C133(H133), C134(H134), C135(H135),
 C138(H138), C139(H139), C140(H140), C143(H143), C150(H150), C157(H157),
 C158(H158), C159(H159), C162(H162), C163(H163), C164(H164), C167(H167),
 C174(H174), C181(H181), C182(H182), C183(H183), C186(H186), C188(H188),
 C189(H189), C192(H192), C203(H203), C210(H210), C211(H211), C212(H212),
 C215(H215), C216(H216), C217(H217), C220(H220), C227(H227), C234(H234),
 C235(H235), C236(H236), C239(H239), C240(H240), C241(H241), C244(H244),
 C251(H251), C258(H258), C259(H259), C260(H260), C263(H263), C264(H264),
 C265(H265), C268(H268), C275(H275), C282(H282), C283(H283), C284(H284),
 C287(H287), C288(H288), C289(H289), C292(H292), C2(H2), C9(H9), C10(H10),
 C11(H11), C13(H13), C15(H15), C16(H16), C19(H19), C26(H26), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C40(H40), C43(H43), C50(H50), C57(H57),
 C58(H58), C59(H59), C62(H62), C63(H63), C64(H64), C67(H67), C74(H74), C81(H81),
  C82(H82), C83(H83), C86(H86), C87(H87), C88(H88), C91(H91)
4.b Secondary CH2 refined with riding coordinates:
 C199(H19J,H19K)
4.c Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C136(H136), C137(H137), C160(H160), C161(H161),
 C184(H184), C185(H185), C198(H198), C213(H213), C214(H214), C237(H237),
 C238(H238), C261(H261), C262(H262), C285(H285), C286(H286), C12(H12), C14(H14),
  C36(H36), C37(H37), C60(H60), C61(H61), C84(H84), C85(H85)
4.d Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C124(H12G,H12H,H12I), C128(H12J,H12K,H12L),
 C129(H12M,H12N,H12O), C130(H13A,H13B,H13C), C144(H14A,H14B,H14C), C146(H14D,
 H14E,H14F), C147(H14G,H14H,H14I), C151(H15A,H15B,H15C), C153(H15D,H15E,H15F),
 C154(H15G,H15H,H15I), C169(H16A,H16B,H16C), C170(H17A,H17B,H17C), C171(H17D,
 H17E,H17F), C176(H17G,H17H,H17I), C177(H17J,H17K,H17L), C178(H17M,H17N,H17O),
 C194(H19A,H19B,H19C), C195(H19D,H19E,H19F), C196(H19G,H19H,H19I), C200(H20A,
 H20B,H20C), C201(H20D,H20E,H20F), C205(H20G,H20H,H20I), C206(H20J,H20K,H20L),
 C207(H20M,H20N,H20O), C221(H22D,H22E,H22F), C223(H22G,H22H,H22I), C224(H22J,
 H22K,H22L), C229(H22M,H22N,H22O), C230(H23D,H23E,H23F), C231(H23G,H23H,H23I),
 C246(H24A,H24B,H24C), C247(H24D,H24E,H24F), C248(H24G,H24H,H24I), C253(H25A,
 H25B,H25C), C254(H25D,H25E,H25F), C255(H25G,H25H,H25I), C270(H27A,H27B,H27C),
 C271(H27D,H27E,H27F), C272(H27G,H27H,H27I), C277(H27J,H27K,H27L), C278(H27M,
 H27N,H27O), C279(H27P,H27Q,H27R), C295(H29D,H29E,H29F), C296(H29G,H29H,H29I),
 C297(H29J,H29K,H29L), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C -0.7135 -0.3815 -0.4307 0.0379(13) Uani 1 1 d . . . . .
C102 C -0.7386 -0.3224 -0.3986 0.0440(14) Uani 1 1 d . . . . .
H102 H -0.7519 -0.2683 -0.4156 0.053 Uiso 1 1 calc R . . . .
C103 C -0.6731 -0.3314 -0.3716 0.063(2) Uani 1 1 d . . . . .
C104 C -0.5952 -0.3178 -0.4006 0.086(3) Uani 1 1 d . . . . .
H10A H -0.5692 -0.3578 -0.4196 0.129 Uiso 1 1 calc GR . . . .
H10B H -0.5535 -0.3236 -0.3835 0.129 Uiso 1 1 calc GR . . . .
H10C H -0.6154 -0.2638 -0.4164 0.129 Uiso 1 1 calc GR . . . .
C105 C -0.6373 -0.4170 -0.3429 0.081(3) Uani 1 1 d . . . . .
H10D H -0.6839 -0.4251 -0.3242 0.122 Uiso 1 1 calc GR . . . .
H10E H -0.5962 -0.4183 -0.3268 0.122 Uiso 1 1 calc GR . . . .
H10F H -0.6100 -0.4598 -0.3603 0.122 Uiso 1 1 calc GR . . . .
C106 C -0.7175 -0.2607 -0.3430 0.092(3) Uani 1 1 d . . . . .
H10G H -0.7353 -0.2084 -0.3606 0.139 Uiso 1 1 calc GR . . . .
H10H H -0.6773 -0.2647 -0.3254 0.139 Uiso 1 1 calc GR . . . .
H10I H -0.7668 -0.2661 -0.3257 0.139 Uiso 1 1 calc GR . . . .
C107 C -0.8961 -0.2453 -0.3780 0.0358(12) Uani 1 1 d . . . . .
C108 C -0.8417 -0.3845 -0.3566 0.0363(13) Uani 1 1 d . . . . .
C109 C -0.9728 -0.2612 -0.3551 0.0376(13) Uani 1 1 d . . . . .
H109 H -0.9993 -0.2305 -0.3312 0.045 Uiso 1 1 calc R . . . .
C110 C -0.9351 -0.3548 -0.3401 0.0341(12) Uani 1 1 d . . . . .
H110 H -0.9430 -0.3666 -0.3093 0.041 Uiso 1 1 calc R . . . .
C111 C -0.9775 -0.3961 -0.3602 0.0332(12) Uani 1 1 d . . . . .
H111 H -0.9545 -0.4556 -0.3516 0.040 Uiso 1 1 calc R . . . .
C112 C -0.9643 -0.3731 -0.4081 0.0331(12) Uani 1 1 d . . . . .
H112 H -0.9376 -0.4118 -0.4264 0.040 Uiso 1 1 calc R . . . .
C113 C -0.9944 -0.2925 -0.4210 0.0326(12) Uani 1 1 d . . . . .
H113 H -0.9895 -0.2707 -0.4493 0.039 Uiso 1 1 calc R . . . .
C114 C -1.0373 -0.2387 -0.3865 0.0343(12) Uani 1 1 d . . . . .
H114 H -1.0590 -0.1803 -0.3980 0.041 Uiso 1 1 calc R . . . .
C115 C -1.1114 -0.2633 -0.3611 0.0335(12) Uani 1 1 d . . . . .
H115 H -1.1407 -0.2317 -0.3377 0.040 Uiso 1 1 calc R . . . .
C116 C -1.0764 -0.3538 -0.3459 0.0328(12) Uani 1 1 d . . . . .
H116 H -1.0876 -0.3636 -0.3151 0.039 Uiso 1 1 calc R . . . .
C117 C -1.1259 -0.3861 -0.3654 0.0350(12) Uani 1 1 d . . . . .
C118 C -1.1736 -0.2499 -0.3913 0.0298(11) Uani 1 1 d . . . . .
C119 C -1.2304 -0.3349 -0.4184 0.0317(11) Uani 1 1 d . . . . .
H119 H -1.2085 -0.3947 -0.4160 0.038 Uiso 1 1 calc R . . . .
C120 C -1.2022 -0.3080 -0.4633 0.0322(12) Uani 1 1 d . . . . .
C121 C -1.3300 -0.3055 -0.4043 0.0389(13) Uani 1 1 d . . . . .
C122 C -1.3791 -0.2129 -0.4161 0.0453(15) Uani 1 1 d . . . . .
H12A H -1.4394 -0.1980 -0.4074 0.068 Uiso 1 1 calc GR . . . .
H12B H -1.3696 -0.1982 -0.4460 0.068 Uiso 1 1 calc GR . . . .
H12C H -1.3589 -0.1844 -0.4022 0.068 Uiso 1 1 calc GR . . . .
C123 C -1.3607 -0.3536 -0.4258 0.0499(16) Uani 1 1 d . . . . .
H12D H -1.3287 -0.4113 -0.4182 0.075 Uiso 1 1 calc GR . . . .
H12E H -1.3518 -0.3395 -0.4558 0.075 Uiso 1 1 calc GR . . . .
H12F H -1.4208 -0.3398 -0.4169 0.075 Uiso 1 1 calc GR . . . .
C124 C -1.3450 -0.3293 -0.3563 0.0477(15) Uani 1 1 d . . . . .
H12G H -1.3248 -0.3009 -0.3424 0.072 Uiso 1 1 calc GR . . . .
H12H H -1.3141 -0.3874 -0.3490 0.072 Uiso 1 1 calc GR . . . .
H12I H -1.4053 -0.3145 -0.3476 0.072 Uiso 1 1 calc GR . . . .
C125 C -1.1332 -0.4000 -0.5571 0.0316(12) Uani 1 1 d . . . . .
C126 C -1.1179 -0.4838 -0.5689 0.0289(11) Uani 1 1 d . . . . .
H126 H -1.0747 -0.4919 -0.5937 0.035 Uiso 1 1 calc R . . . .
C127 C -1.1951 -0.4906 -0.5820 0.0391(13) Uani 1 1 d . . . . .
C128 C -1.2168 -0.4350 -0.6247 0.0415(14) Uani 1 1 d . . . . .
H12J H -1.2314 -0.3793 -0.6217 0.062 Uiso 1 1 calc GR . . . .
H12K H -1.2646 -0.4385 -0.6333 0.062 Uiso 1 1 calc GR . . . .
H12L H -1.1678 -0.4527 -0.6456 0.062 Uiso 1 1 calc GR . . . .
C129 C -1.1650 -0.5804 -0.5892 0.0446(14) Uani 1 1 d . . . . .
H12M H -1.1172 -0.5934 -0.6110 0.067 Uiso 1 1 calc GR . . . .
H12N H -1.2114 -0.5870 -0.5974 0.067 Uiso 1 1 calc GR . . . .
H12O H -1.1478 -0.6166 -0.5635 0.067 Uiso 1 1 calc GR . . . .
C130 C -1.2723 -0.4716 -0.5489 0.0510(16) Uani 1 1 d . . . . .
H13A H -1.2570 -0.5093 -0.5235 0.077 Uiso 1 1 calc GR . . . .
H13B H -1.3179 -0.4768 -0.5588 0.077 Uiso 1 1 calc GR . . . .
H13C H -1.2912 -0.4166 -0.5433 0.077 Uiso 1 1 calc GR . . . .
C131 C -1.1022 -0.5464 -0.4922 0.0317(12) Uani 1 1 d . . . . .
C132 C -0.9978 -0.6125 -0.5433 0.0347(12) Uani 1 1 d . . . . .
C133 C -0.9664 -0.6614 -0.5024 0.0361(13) Uani 1 1 d . . . . .
H133 H -0.9572 -0.7186 -0.5009 0.043 Uiso 1 1 calc R . . . .
C134 C -1.0371 -0.6206 -0.4685 0.0329(12) Uani 1 1 d . . . . .
H134 H -1.0633 -0.6580 -0.4530 0.039 Uiso 1 1 calc R . . . .
C135 C -1.0019 -0.5914 -0.4376 0.0316(11) Uani 1 1 d . . . . .
H135 H -1.0466 -0.5646 -0.4157 0.038 Uiso 1 1 calc R . . . .
C136 C -0.9635 -0.5349 -0.4654 0.0310(11) Uani 1 1 d . . . . .
H136 H -0.9816 -0.4808 -0.4614 0.037 Uiso 1 1 calc R . . . .
C137 C -0.9020 -0.5675 -0.4959 0.0330(12) Uani 1 1 d . . . . .
H137 H -0.8745 -0.5380 -0.5148 0.040 Uiso 1 1 calc R . . . .
C138 C -0.8808 -0.6553 -0.4974 0.0338(12) Uani 1 1 d . . . . .
H138 H -0.8352 -0.6766 -0.5202 0.041 Uiso 1 1 calc R . . . .
C139 C -0.8556 -0.7041 -0.4547 0.0353(12) Uani 1 1 d . . . . .
H139 H -0.8413 -0.7624 -0.4537 0.042 Uiso 1 1 calc R . . . .
C140 C -0.9266 -0.6670 -0.4195 0.0372(13) Uani 1 1 d . . . . .
H140 H -0.9473 -0.7082 -0.4035 0.045 Uiso 1 1 calc R . . . .
C141 C -0.7789 -0.6897 -0.4461 0.0347(12) Uani 1 1 d . . . . .
C142 C -0.8856 -0.6427 -0.3913 0.0340(12) Uani 1 1 d . . . . .
C143 C -0.7468 -0.6287 -0.3926 0.0335(12) Uani 1 1 d . . . . .
H143 H -0.7861 -0.5918 -0.3726 0.040 Uiso 1 1 calc R . . . .
C144 C -0.6100 -0.7606 -0.3920 0.0500(16) Uani 1 1 d . . . . .
H14A H -0.6367 -0.7867 -0.4036 0.075 Uiso 1 1 calc GR . . . .
H14B H -0.5692 -0.8010 -0.3740 0.075 Uiso 1 1 calc GR . . . .
H14C H -0.5810 -0.7351 -0.4145 0.075 Uiso 1 1 calc GR . . . .
C145 C -0.6786 -0.6958 -0.3665 0.0456(15) Uani 1 1 d . . . . .
C146 C -0.6363 -0.6577 -0.3463 0.0533(17) Uani 1 1 d . . . . .
H14D H -0.6097 -0.6284 -0.3678 0.080 Uiso 1 1 calc GR . . . .
H14E H -0.5935 -0.7000 -0.3299 0.080 Uiso 1 1 calc GR . . . .
H14F H -0.6790 -0.6205 -0.3282 0.080 Uiso 1 1 calc GR . . . .
C147 C -0.7261 -0.7390 -0.3301 0.062(2) Uani 1 1 d . . . . .
H14G H -0.7675 -0.6993 -0.3129 0.092 Uiso 1 1 calc GR . . . .
H14H H -0.6848 -0.7816 -0.3131 0.092 Uiso 1 1 calc GR . . . .
H14I H -0.7550 -0.7622 -0.3421 0.092 Uiso 1 1 calc GR . . . .
C148 C -0.7198 -0.5730 -0.4293 0.0337(12) Uani 1 1 d . . . . .
C149 C -0.6398 -0.3755 -0.5418 0.0323(12) Uani 1 1 d . . . . .
C150 C -0.6225 -0.3154 -0.5795 0.0374(13) Uani 1 1 d . . . . .
H150 H -0.6325 -0.3311 -0.6042 0.045 Uiso 1 1 calc R . . . .
C151 C -0.4994 -0.3006 -0.5538 0.063(2) Uani 1 1 d . . . . .
H15A H -0.5381 -0.2478 -0.5462 0.095 Uiso 1 1 calc GR . . . .
H15B H -0.4427 -0.3019 -0.5622 0.095 Uiso 1 1 calc GR . . . .
H15C H -0.4982 -0.3422 -0.5301 0.095 Uiso 1 1 calc GR . . . .
C152 C -0.5300 -0.3165 -0.5907 0.0520(17) Uani 1 1 d . . . . .
C153 C -0.4710 -0.3987 -0.6049 0.061(2) Uani 1 1 d . . . . .
H15D H -0.4719 -0.4419 -0.5825 0.092 Uiso 1 1 calc GR . . . .
H15E H -0.4134 -0.4018 -0.6120 0.092 Uiso 1 1 calc GR . . . .
H15F H -0.4903 -0.4042 -0.6291 0.092 Uiso 1 1 calc GR . . . .
C154 C -0.5312 -0.2531 -0.6307 0.086(3) Uani 1 1 d . . . . .
H15G H -0.5463 -0.2681 -0.6533 0.129 Uiso 1 1 calc GR . . . .
H15H H -0.4753 -0.2523 -0.6383 0.129 Uiso 1 1 calc GR . . . .
H15I H -0.5728 -0.1997 -0.6251 0.129 Uiso 1 1 calc GR . . . .
C155 C -0.7226 -0.1959 -0.5398 0.0395(13) Uani 1 1 d . . . . .
C156 C -0.7453 -0.1919 -0.6082 0.0400(14) Uani 1 1 d . . . . .
C157 C -0.8183 -0.1156 -0.5932 0.0443(15) Uani 1 1 d . . . . .
H157 H -0.8184 -0.0659 -0.6118 0.053 Uiso 1 1 calc R . . . .
C158 C -0.8027 -0.1160 -0.5474 0.0424(14) Uani 1 1 d . . . . .
H158 H -0.7917 -0.0684 -0.5460 0.051 Uiso 1 1 calc R . . . .
C159 C -0.8783 -0.1194 -0.5153 0.0389(13) Uani 1 1 d . . . . .
H159 H -0.8693 -0.1206 -0.4865 0.047 Uiso 1 1 calc R . . . .
C160 C -0.8911 -0.1942 -0.5199 0.0358(12) Uani 1 1 d . . . . .
H160 H -0.8897 -0.2355 -0.4975 0.043 Uiso 1 1 calc R . . . .
C161 C -0.9043 -0.1969 -0.5581 0.0305(11) Uani 1 1 d . . . . .
H161 H -0.9126 -0.2400 -0.5644 0.037 Uiso 1 1 calc R . . . .
C162 C -0.9047 -0.1230 -0.5905 0.0362(12) Uani 1 1 d . . . . .
H162 H -0.9149 -0.1274 -0.6180 0.043 Uiso 1 1 calc R . . . .
C163 C -0.9751 -0.0464 -0.5734 0.0393(13) Uani 1 1 d . . . . .
H163 H -0.9765 0.0030 -0.5928 0.047 Uiso 1 1 calc R . . . .
C164 C -0.9584 -0.0430 -0.5295 0.0419(14) Uani 1 1 d . . . . .
H164 H -0.9509 0.0072 -0.5296 0.050 Uiso 1 1 calc R . . . .
C165 C -1.0412 -0.0417 -0.5005 0.0363(13) Uani 1 1 d . . . . .
C166 C -1.0619 -0.0503 -0.5669 0.0363(13) Uani 1 1 d . . . . .
C167 C -1.1744 -0.0562 -0.5052 0.0299(11) Uani 1 1 d . . . . .
H167 H -1.1709 -0.0693 -0.4748 0.036 Uiso 1 1 calc R . . . .
C168 C -1.2591 0.0242 -0.5110 0.0391(13) Uani 1 1 d . . . . .
C169 C -1.3320 0.0094 -0.4812 0.0556(17) Uani 1 1 d . . . . .
H16A H -1.3382 -0.0362 -0.4880 0.083 Uiso 1 1 calc GR . . . .
H16B H -1.3847 0.0575 -0.4841 0.083 Uiso 1 1 calc GR . . . .
H16C H -1.3191 -0.0025 -0.4527 0.083 Uiso 1 1 calc GR . . . .
C170 C -1.2781 0.0499 -0.5572 0.0513(16) Uani 1 1 d . . . . .
H17A H -1.2312 0.0600 -0.5745 0.077 Uiso 1 1 calc GR . . . .
H17B H -1.3300 0.0990 -0.5593 0.077 Uiso 1 1 calc GR . . . .
H17C H -1.2848 0.0069 -0.5665 0.077 Uiso 1 1 calc GR . . . .
C171 C -1.2485 0.0936 -0.4971 0.0502(16) Uani 1 1 d . . . . .
H17D H -1.2389 0.0794 -0.4680 0.075 Uiso 1 1 calc GR . . . .
H17E H -1.2997 0.1431 -0.5005 0.075 Uiso 1 1 calc GR . . . .
H17F H -1.2003 0.1020 -0.5140 0.075 Uiso 1 1 calc GR . . . .
C172 C -1.1693 -0.1337 -0.5185 0.0341(12) Uani 1 1 d . . . . .
C173 C -1.1066 -0.2238 -0.6137 0.0344(12) Uani 1 1 d . . . . .
C174 C -1.0759 -0.2028 -0.6596 0.0325(12) Uani 1 1 d . . . . .
H174 H -1.0577 -0.1586 -0.6607 0.039 Uiso 1 1 calc R . . . .
C175 C -1.1422 -0.1707 -0.6925 0.0368(13) Uani 1 1 d . . . . .
C176 C -1.2069 -0.0839 -0.6836 0.0542(17) Uani 1 1 d . . . . .
H17G H -1.2350 -0.0871 -0.6553 0.081 Uiso 1 1 calc GR . . . .
H17H H -1.2490 -0.0614 -0.7030 0.081 Uiso 1 1 calc GR . . . .
H17I H -1.1768 -0.0492 -0.6869 0.081 Uiso 1 1 calc GR . . . .
C177 C -1.1939 -0.2227 -0.6895 0.0418(14) Uani 1 1 d . . . . .
H17J H -1.1550 -0.2776 -0.6940 0.063 Uiso 1 1 calc GR . . . .
H17K H -1.2326 -0.1991 -0.7106 0.063 Uiso 1 1 calc GR . . . .
H17L H -1.2261 -0.2238 -0.6621 0.063 Uiso 1 1 calc GR . . . .
C178 C -1.0949 -0.1677 -0.7357 0.0490(16) Uani 1 1 d . . . . .
H17M H -1.0667 -0.1314 -0.7388 0.074 Uiso 1 1 calc GR . . . .
H17N H -1.1346 -0.1482 -0.7561 0.074 Uiso 1 1 calc GR . . . .
H17O H -1.0527 -0.2217 -0.7398 0.074 Uiso 1 1 calc GR . . . .
C179 C -0.9883 -0.3544 -0.6661 0.0321(12) Uani 1 1 d . . . . .
C180 C -0.9169 -0.2702 -0.6827 0.0337(12) Uani 1 1 d . . . . .
C181 C -0.8958 -0.4103 -0.6793 0.0314(11) Uani 1 1 d . . . . .
H181 H -0.8909 -0.4319 -0.7051 0.038 Uiso 1 1 calc R . . . .
C182 C -0.8472 -0.3539 -0.6866 0.0340(12) Uani 1 1 d . . . . .
H182 H -0.8157 -0.3549 -0.7150 0.041 Uiso 1 1 calc R . . . .
C183 C -0.7840 -0.3847 -0.6536 0.0308(11) Uani 1 1 d . . . . .
H183 H -0.7543 -0.3488 -0.6560 0.037 Uiso 1 1 calc R . . . .
C184 C -0.8308 -0.3930 -0.6102 0.0341(12) Uani 1 1 d . . . . .
H184 H -0.8301 -0.3674 -0.5888 0.041 Uiso 1 1 calc R . . . .
C185 C -0.8744 -0.4414 -0.6051 0.0331(12) Uani 1 1 d . . . . .
H185 H -0.9083 -0.4496 -0.5803 0.040 Uiso 1 1 calc R . . . .
C186 C -0.8631 -0.4801 -0.6428 0.0324(12) Uani 1 1 d . . . . .
H186 H -0.8954 -0.5145 -0.6373 0.039 Uiso 1 1 calc R . . . .
C188 C -0.7678 -0.5306 -0.6549 0.0349(12) Uani 1 1 d . . . . .
H188 H -0.7588 -0.5535 -0.6808 0.042 Uiso 1 1 calc R . . . .
C189 C -0.7181 -0.4754 -0.6605 0.0328(12) Uani 1 1 d . . . . .
H189 H -0.6846 -0.4758 -0.6884 0.039 Uiso 1 1 calc R . . . .
C190 C -0.6594 -0.5126 -0.6260 0.0350(12) Uani 1 1 d . . . . .
C191 C -0.7306 -0.5961 -0.6204 0.0370(13) Uani 1 1 d . . . . .
C192 C -0.6302 -0.6309 -0.5672 0.0369(13) Uani 1 1 d . . . . .
H192 H -0.6675 -0.6591 -0.5535 0.044 Uiso 1 1 calc R . . . .
C193 C -0.5386 -0.6993 -0.5739 0.0508(16) Uani 1 1 d . . . . .
C194 C -0.5119 -0.7481 -0.5302 0.061(2) Uani 1 1 d . . . . .
H19A H -0.5122 -0.7117 -0.5129 0.091 Uiso 1 1 calc GR . . . .
H19B H -0.4551 -0.7907 -0.5338 0.091 Uiso 1 1 calc GR . . . .
H19C H -0.5518 -0.7719 -0.5168 0.091 Uiso 1 1 calc GR . . . .
C195 C -0.4714 -0.6652 -0.5968 0.0620(19) Uani 1 1 d . . . . .
H19D H -0.4876 -0.6361 -0.6240 0.093 Uiso 1 1 calc GR . . . .
H19E H -0.4159 -0.7098 -0.6002 0.093 Uiso 1 1 calc GR . . . .
H19F H -0.4690 -0.6287 -0.5805 0.093 Uiso 1 1 calc GR . . . .
C196 C -0.5424 -0.7555 -0.6011 0.073(2) Uani 1 1 d . . . . .
H19G H -0.5824 -0.7787 -0.5870 0.110 Uiso 1 1 calc GR . . . .
H19H H -0.4864 -0.7986 -0.6059 0.110 Uiso 1 1 calc GR . . . .
H19I H -0.5608 -0.7244 -0.6276 0.110 Uiso 1 1 calc GR . . . .
C197 C -0.6437 -0.5689 -0.5384 0.0370(13) Uani 1 1 d . . . . .
C198 C -0.3975 -0.5626 -0.4785 0.061(2) Uani 1 1 d . . . . .
H198 H -0.3687 -0.5664 -0.5056 0.073 Uiso 1 1 calc R . . . .
C199 C -1.4037 -0.1303 -0.5933 0.105(4) Uani 1 1 d . . . . .
H19J H -1.4602 -0.1286 -0.5935 0.126 Uiso 1 1 calc R . . . .
H19K H -1.3677 -0.1517 -0.6184 0.126 Uiso 1 1 calc R . . . .
C200 C -1.4109 -0.0484 -0.5938 0.133(5) Uani 1 1 d . . . . .
H20A H -1.4054 -0.0228 -0.6224 0.199 Uiso 1 1 calc GR . . . .
H20B H -1.3662 -0.0511 -0.5797 0.199 Uiso 1 1 calc GR . . . .
H20C H -1.4659 -0.0169 -0.5797 0.199 Uiso 1 1 calc GR . . . .
C201 C -0.3758 -0.5354 -0.4373 0.135(5) Uani 1 1 d . . . . .
H20D H -0.3464 -0.4999 -0.4476 0.202 Uiso 1 1 calc GR . . . .
H20E H -0.3400 -0.5836 -0.4205 0.202 Uiso 1 1 calc GR . . . .
H20F H -0.4286 -0.5073 -0.4205 0.202 Uiso 1 1 calc GR . . . .
N9 N -1.1823 -0.3210 -0.3902 0.0305(9) Uani 1 1 d . . . . .
N10 N -0.8213 -0.3183 -0.3754 0.0366(11) Uani 1 1 d . . . . .
N11 N -0.8010 -0.6576 -0.4084 0.0329(10) Uani 1 1 d . . . . .
N12 N -1.0750 -0.5482 -0.5351 0.0318(10) Uani 1 1 d . . . . .
N13 N -0.9956 -0.2756 -0.6717 0.0312(10) Uani 1 1 d . . . . .
N14 N -0.6651 -0.5843 -0.6060 0.0351(10) Uani 1 1 d . . . . .
N15 N -0.6917 -0.2323 -0.5756 0.0377(11) Uani 1 1 d . . . . .
N16 N -1.0954 -0.0460 -0.5242 0.0308(10) Uani 1 1 d . . . . .
O35 O -0.5836 -0.5760 -0.5195 0.0403(9) Uani 1 1 d . . . . .
O36 O -0.7220 -0.5172 -0.5324 0.0344(8) Uani 1 1 d . . . . .
O37 O -0.6131 -0.4845 -0.6174 0.0444(10) Uani 1 1 d . . . . .
O38 O -0.7540 -0.6501 -0.6037 0.0447(10) Uani 1 1 d . . . . .
O39 O -0.9074 -0.2067 -0.6862 0.0464(10) Uani 1 1 d . . . . .
O40 O -1.0467 -0.3767 -0.6525 0.0372(9) Uani 1 1 d . . . . .
O41 O -1.1859 -0.1978 -0.6023 0.0388(9) Uani 1 1 d . . . . .
O42 O -1.0491 -0.2649 -0.5904 0.0313(8) Uani 1 1 d . . . . .
O43 O -1.2030 -0.3396 -0.5631 0.0376(9) Uani 1 1 d . . . . .
O44 O -1.0705 -0.3986 -0.5435 0.0329(8) Uani 1 1 d . . . . .
O45 O -0.9617 -0.6241 -0.5797 0.0430(10) Uani 1 1 d . . . . .
O46 O -1.1637 -0.4929 -0.4778 0.0418(9) Uani 1 1 d . . . . .
O47 O -0.7130 -0.7005 -0.4687 0.0408(9) Uani 1 1 d . . . . .
O48 O -0.9195 -0.6113 -0.3597 0.0439(10) Uani 1 1 d . . . . .
O49 O -0.6438 -0.5813 -0.4355 0.0384(9) Uani 1 1 d . . . . .
O50 O -0.7806 -0.5188 -0.4490 0.0323(8) Uani 1 1 d . . . . .
O51 O -0.6372 -0.4339 -0.4360 0.0395(9) Uani 1 1 d . . . . .
O52 O -0.7728 -0.3724 -0.4505 0.0376(9) Uani 1 1 d . . . . .
O53 O -0.7871 -0.4570 -0.3563 0.0451(10) Uani 1 1 d . . . . .
O54 O -0.8962 -0.1805 -0.3963 0.0496(11) Uani 1 1 d . . . . .
O55 O -1.1166 -0.4570 -0.3625 0.0459(10) Uani 1 1 d . . . . .
O56 O -1.2114 -0.1858 -0.4143 0.0401(9) Uani 1 1 d . . . . .
O57 O -1.2566 -0.2755 -0.4884 0.0385(9) Uani 1 1 d . . . . .
O58 O -1.1211 -0.3267 -0.4723 0.0349(8) Uani 1 1 d . . . . .
O59 O -1.2348 -0.1360 -0.5281 0.0391(9) Uani 1 1 d . . . . .
O60 O -1.0966 -0.1943 -0.5172 0.0326(8) Uani 1 1 d . . . . .
O61 O -1.0979 -0.0612 -0.5923 0.0416(9) Uani 1 1 d . . . . .
O62 O -1.0542 -0.0407 -0.4631 0.0483(10) Uani 1 1 d . . . . .
O63 O -0.7332 -0.2160 -0.6407 0.0518(11) Uani 1 1 d . . . . .
O64 O -0.6919 -0.2238 -0.5065 0.0521(11) Uani 1 1 d . . . . .
O65 O -0.5802 -0.4261 -0.5218 0.0384(9) Uani 1 1 d . . . . .
O66 O -0.7165 -0.3681 -0.5360 0.0336(8) Uani 1 1 d . . . . .
O67 O -0.4704 -0.5780 -0.4607 0.0512(11) Uani 1 1 d . . . . .
O68 O -1.3675 -0.1832 -0.5568 0.0583(12) Uani 1 1 d . . . . .
Cu5 Cu -0.5964 -0.5113 -0.4769 0.03195(17) Uani 1 1 d . . . . .
Cu6 Cu -0.7528 -0.4411 -0.4929 0.02887(16) Uani 1 1 d . . . . .
Cu7 Cu -1.0772 -0.2984 -0.5304 0.02955(16) Uani 1 1 d . . . . .
Cu8 Cu -1.2335 -0.2320 -0.5468 0.03319(18) Uani 1 1 d . . . . .
C202 C -0.8055 -0.4679 -0.9563 0.0343(12) Uani 1 1 d . . . . .
C203 C -0.7295 -0.4806 -0.9915 0.0364(12) Uani 1 1 d . . . . .
H203 H -0.6795 -0.5005 -0.9761 0.044 Uiso 1 1 calc R . . . .
C204 C -0.7212 -0.4099 -1.0233 0.0461(15) Uani 1 1 d . . . . .
C205 C -0.7184 -0.3458 -1.0000 0.0563(18) Uani 1 1 d . . . . .
H20G H -0.7704 -0.3255 -0.9811 0.084 Uiso 1 1 calc GR . . . .
H20H H -0.7131 -0.3011 -1.0202 0.084 Uiso 1 1 calc GR . . . .
H20I H -0.6699 -0.3710 -0.9843 0.084 Uiso 1 1 calc GR . . . .
C206 C -0.6380 -0.4407 -1.0530 0.067(2) Uani 1 1 d . . . . .
H20J H -0.5899 -0.4652 -1.0371 0.101 Uiso 1 1 calc GR . . . .
H20K H -0.6334 -0.3955 -1.0730 0.101 Uiso 1 1 calc GR . . . .
H20L H -0.6383 -0.4807 -1.0677 0.101 Uiso 1 1 calc GR . . . .
C207 C -0.7992 -0.3650 -1.0507 0.0611(19) Uani 1 1 d . . . . .
H20M H -0.8015 -0.4034 -1.0658 0.092 Uiso 1 1 calc GR . . . .
H20N H -0.7912 -0.3209 -1.0703 0.092 Uiso 1 1 calc GR . . . .
H20O H -0.8520 -0.3435 -1.0325 0.092 Uiso 1 1 calc GR . . . .
C208 C -0.6447 -0.6259 -1.0069 0.0369(13) Uani 1 1 d . . . . .
C209 C -0.7840 -0.5631 -1.0225 0.0327(12) Uani 1 1 d . . . . .
C210 C -0.6587 -0.6911 -1.0218 0.0327(12) Uani 1 1 d . . . . .
H210 H -0.6182 -0.7100 -1.0467 0.039 Uiso 1 1 calc R . . . .
C211 C -0.7527 -0.6476 -1.0326 0.0333(12) Uani 1 1 d . . . . .
H211 H -0.7539 -0.6461 -1.0626 0.040 Uiso 1 1 calc R . . . .
C212 C -0.8083 -0.6928 -1.0048 0.0340(12) Uani 1 1 d . . . . .
H212 H -0.8685 -0.6657 -1.0103 0.041 Uiso 1 1 calc R . . . .
C213 C -0.7989 -0.6948 -0.9597 0.0309(11) Uani 1 1 d . . . . .
H213 H -0.8459 -0.6724 -0.9400 0.037 Uiso 1 1 calc R . . . .
C214 C -0.7178 -0.7314 -0.9502 0.0331(12) Uani 1 1 d . . . . .
H214 H -0.7045 -0.7366 -0.9233 0.040 Uiso 1 1 calc R . . . .
C215 C -0.6505 -0.7632 -0.9859 0.0321(12) Uani 1 1 d . . . . .
H215 H -0.5928 -0.7892 -0.9770 0.039 Uiso 1 1 calc R . . . .
C216 C -0.6725 -0.8256 -1.0023 0.0313(11) Uani 1 1 d . . . . .
H216 H -0.6315 -0.8479 -1.0265 0.038 Uiso 1 1 calc R . . . .
C217 C -0.7652 -0.7833 -1.0136 0.0336(12) Uani 1 1 d . . . . .
H217 H -0.7656 -0.7851 -1.0433 0.040 Uiso 1 1 calc R . . . .
C218 C -0.8110 -0.8325 -0.9857 0.0317(12) Uani 1 1 d . . . . .
C219 C -0.6743 -0.8934 -0.9666 0.0297(11) Uani 1 1 d . . . . .
C220 C -0.7847 -0.9447 -0.9249 0.0301(11) Uani 1 1 d . . . . .
H220 H -0.8476 -0.9178 -0.9223 0.036 Uiso 1 1 calc R . . . .
C221 C -0.6669 -1.0906 -0.9308 0.0453(15) Uani 1 1 d . . . . .
H22D H -0.6310 -1.0692 -0.9512 0.068 Uiso 1 1 calc GR . . . .
H22E H -0.6573 -1.1435 -0.9365 0.068 Uiso 1 1 calc GR . . . .
H22F H -0.6531 -1.0958 -0.9031 0.068 Uiso 1 1 calc GR . . . .
C222 C -0.7620 -1.0320 -0.9336 0.0385(13) Uani 1 1 d . . . . .
C223 C -0.8175 -1.0690 -0.8990 0.0500(16) Uani 1 1 d . . . . .
H22G H -0.8041 -1.0709 -0.8716 0.075 Uiso 1 1 calc GR . . . .
H22H H -0.8048 -1.1234 -0.9036 0.075 Uiso 1 1 calc GR . . . .
H22I H -0.8774 -1.0353 -0.9008 0.075 Uiso 1 1 calc GR . . . .
C224 C -0.7882 -1.0246 -0.9772 0.0503(16) Uani 1 1 d . . . . .
H22J H -0.8488 -0.9922 -0.9771 0.076 Uiso 1 1 calc GR . . . .
H22K H -0.7746 -1.0782 -0.9832 0.076 Uiso 1 1 calc GR . . . .
H22L H -0.7573 -0.9988 -0.9984 0.076 Uiso 1 1 calc GR . . . .
C225 C -0.7608 -0.9346 -0.8847 0.0298(11) Uani 1 1 d . . . . .
C226 C -0.5784 -0.9349 -0.8493 0.0281(11) Uani 1 1 d . . . . .
C227 C -0.4903 -0.9376 -0.8721 0.0271(11) Uani 1 1 d . . . . .
H227 H -0.4963 -0.9253 -0.9022 0.033 Uiso 1 1 calc R . . . .
C228 C -0.4089 -1.0176 -0.8671 0.0377(13) Uani 1 1 d . . . . .
C229 C -0.3922 -1.0517 -0.8212 0.0496(16) Uani 1 1 d . . . . .
H22M H -0.3855 -1.0121 -0.8088 0.074 Uiso 1 1 calc GR . . . .
H22N H -0.3408 -1.1014 -0.8203 0.074 Uiso 1 1 calc GR . . . .
H22O H -0.4400 -1.0629 -0.8059 0.074 Uiso 1 1 calc GR . . . .
C230 C -0.4202 -1.0817 -0.8886 0.0473(15) Uani 1 1 d . . . . .
H23D H -0.4705 -1.0902 -0.8748 0.071 Uiso 1 1 calc GR . . . .
H23E H -0.3705 -1.1328 -0.8861 0.071 Uiso 1 1 calc GR . . . .
H23F H -0.4263 -1.0610 -0.9178 0.071 Uiso 1 1 calc GR . . . .
C231 C -0.3311 -1.0015 -0.8918 0.0472(15) Uani 1 1 d . . . . .
H23G H -0.3394 -0.9841 -0.9210 0.071 Uiso 1 1 calc GR . . . .
H23H H -0.2797 -1.0509 -0.8890 0.071 Uiso 1 1 calc GR . . . .
H23I H -0.3258 -0.9594 -0.8809 0.071 Uiso 1 1 calc GR . . . .
C232 C -0.4993 -0.8441 -0.8222 0.0303(11) Uani 1 1 d . . . . .
C233 C -0.4755 -0.8051 -0.8936 0.0312(11) Uani 1 1 d . . . . .
C234 C -0.4819 -0.7330 -0.8738 0.0316(12) Uani 1 1 d . . . . .
H234 H -0.4288 -0.7242 -0.8819 0.038 Uiso 1 1 calc R . . . .
C235 C -0.4935 -0.7622 -0.8257 0.0299(11) Uani 1 1 d . . . . .
H235 H -0.4443 -0.7690 -0.8126 0.036 Uiso 1 1 calc R . . . .
C236 C -0.5792 -0.6987 -0.8054 0.0323(12) Uani 1 1 d . . . . .
H236 H -0.5897 -0.7158 -0.7751 0.039 Uiso 1 1 calc R . . . .
C237 C -0.6505 -0.6914 -0.8284 0.0322(12) Uani 1 1 d . . . . .
H237 H -0.6976 -0.7020 -0.8146 0.039 Uiso 1 1 calc R . . . .
C238 C -0.6405 -0.6693 -0.8686 0.0329(12) Uani 1 1 d . . . . .
H238 H -0.6803 -0.6628 -0.8858 0.039 Uiso 1 1 calc R . . . .
C239 C -0.5595 -0.6546 -0.8863 0.0308(11) Uani 1 1 d . . . . .
H239 H -0.5561 -0.6372 -0.9168 0.037 Uiso 1 1 calc R . . . .
C240 C -0.5705 -0.6155 -0.8146 0.0348(12) Uani 1 1 d . . . . .
H240 H -0.5206 -0.6202 -0.8028 0.042 Uiso 1 1 calc R . . . .
C241 C -0.5619 -0.5894 -0.8620 0.0308(11) Uani 1 1 d . . . . .
H241 H -0.5109 -0.5775 -0.8714 0.037 Uiso 1 1 calc R . . . .
C242 C -0.6430 -0.5124 -0.8693 0.0340(12) Uani 1 1 d . . . . .
C243 C -0.6517 -0.5487 -0.7974 0.0366(13) Uani 1 1 d . . . . .
C244 C -0.7724 -0.4216 -0.8245 0.0349(12) Uani 1 1 d . . . . .
H244 H -0.7962 -0.4334 -0.7953 0.042 Uiso 1 1 calc R . . . .
C245 C -0.7659 -0.3392 -0.8274 0.0433(14) Uani 1 1 d . . . . .
C246 C -0.8546 -0.2778 -0.8106 0.0543(17) Uani 1 1 d . . . . .
H24A H -0.8970 -0.2717 -0.8274 0.081 Uiso 1 1 calc GR . . . .
H24B H -0.8525 -0.2256 -0.8120 0.081 Uiso 1 1 calc GR . . . .
H24C H -0.8695 -0.2976 -0.7819 0.081 Uiso 1 1 calc GR . . . .
C247 C -0.7020 -0.3491 -0.7984 0.0520(16) Uani 1 1 d . . . . .
H24D H -0.7215 -0.3659 -0.7699 0.078 Uiso 1 1 calc GR . . . .
H24E H -0.6979 -0.2978 -0.8002 0.078 Uiso 1 1 calc GR . . . .
H24F H -0.6465 -0.3899 -0.8068 0.078 Uiso 1 1 calc GR . . . .
C248 C -0.7396 -0.3044 -0.8733 0.0604(19) Uani 1 1 d . . . . .
H24G H -0.6844 -0.3427 -0.8839 0.091 Uiso 1 1 calc GR . . . .
H24H H -0.7365 -0.2533 -0.8732 0.091 Uiso 1 1 calc GR . . . .
H24I H -0.7816 -0.2958 -0.8909 0.091 Uiso 1 1 calc GR . . . .
C249 C -0.8303 -0.4295 -0.8523 0.0358(13) Uani 1 1 d . . . . .
C250 C -1.0404 -0.4348 -0.8352 0.0324(12) Uani 1 1 d . . . . .
C251 C -1.1149 -0.4301 -0.7989 0.0346(12) Uani 1 1 d . . . . .
H251 H -1.1422 -0.4622 -0.8058 0.042 Uiso 1 1 calc R . . . .
C252 C -1.1877 -0.3463 -0.7936 0.0391(13) Uani 1 1 d . . . . .
C253 C -1.2396 -0.3149 -0.8321 0.0540(17) Uani 1 1 d . . . . .
H25A H -1.2881 -0.2642 -0.8278 0.081 Uiso 1 1 calc GR . . . .
H25B H -1.2593 -0.3549 -0.8351 0.081 Uiso 1 1 calc GR . . . .
H25C H -1.2032 -0.3063 -0.8572 0.081 Uiso 1 1 calc GR . . . .
C254 C -1.1563 -0.2805 -0.7893 0.0511(16) Uani 1 1 d . . . . .
H25D H -1.1258 -0.2984 -0.7651 0.077 Uiso 1 1 calc GR . . . .
H25E H -1.2050 -0.2294 -0.7861 0.077 Uiso 1 1 calc GR . . . .
H25F H -1.1187 -0.2732 -0.8142 0.077 Uiso 1 1 calc GR . . . .
C255 C -1.2480 -0.3565 -0.7528 0.0576(18) Uani 1 1 d . . . . .
H25G H -1.2168 -0.3740 -0.7289 0.086 Uiso 1 1 calc GR . . . .
H25H H -1.2682 -0.3968 -0.7547 0.086 Uiso 1 1 calc GR . . . .
H25I H -1.2962 -0.3050 -0.7497 0.086 Uiso 1 1 calc GR . . . .
C256 C -1.0062 -0.4716 -0.7474 0.0317(12) Uani 1 1 d . . . . .
C257 C -1.0911 -0.5449 -0.7383 0.0328(12) Uani 1 1 d . . . . .
C258 C -0.9754 -0.5389 -0.7099 0.0314(11) Uani 1 1 d . . . . .
H258 H -0.9838 -0.5159 -0.6841 0.038 Uiso 1 1 calc R . . . .
C259 C -1.0296 -0.5883 -0.7057 0.0336(12) Uani 1 1 d . . . . .
H259 H -1.0618 -0.5886 -0.6775 0.040 Uiso 1 1 calc R . . . .
C260 C -0.9717 -0.6766 -0.7137 0.0314(11) Uani 1 1 d . . . . .
H260 H -1.0056 -0.7083 -0.7123 0.038 Uiso 1 1 calc R . . . .
C261 C -0.9191 -0.6727 -0.7566 0.0302(11) Uani 1 1 d . . . . .
H261 H -0.9200 -0.6979 -0.7783 0.036 Uiso 1 1 calc R . . . .
C262 C -0.8725 -0.6309 -0.7605 0.0311(11) Uani 1 1 d . . . . .
H262 H -0.8377 -0.6236 -0.7851 0.037 Uiso 1 1 calc R . . . .
C263 C -0.8799 -0.5954 -0.7215 0.0302(11) Uani 1 1 d . . . . .
H263 H -0.8436 -0.5649 -0.7261 0.036 Uiso 1 1 calc R . . . .
C264 C -0.8534 -0.6666 -0.6846 0.0342(12) Uani 1 1 d . . . . .
H264 H -0.8617 -0.6456 -0.6582 0.041 Uiso 1 1 calc R . . . .
C265 C -0.9057 -0.7167 -0.6809 0.0304(11) Uani 1 1 d . . . . .
H265 H -0.9355 -0.7208 -0.6523 0.036 Uiso 1 1 calc R . . . .
C266 C -0.8431 -0.7985 -0.6904 0.0306(11) Uani 1 1 d . . . . .
C267 C -0.7602 -0.7267 -0.6943 0.0295(11) Uani 1 1 d . . . . .
C268 C -0.6812 -0.8710 -0.7100 0.0294(11) Uani 1 1 d . . . . .
H268 H -0.6388 -0.8473 -0.7205 0.035 Uiso 1 1 calc R . . . .
C269 C -0.6403 -0.9419 -0.6744 0.0377(13) Uani 1 1 d . . . . .
C270 C -0.6951 -0.9904 -0.6545 0.0572(18) Uani 1 1 d . . . . .
H27A H -0.7500 -0.9541 -0.6423 0.086 Uiso 1 1 calc GR . . . .
H27B H -0.6664 -1.0329 -0.6329 0.086 Uiso 1 1 calc GR . . . .
H27C H -0.7033 -1.0145 -0.6757 0.086 Uiso 1 1 calc GR . . . .
C271 C -0.6304 -0.9041 -0.6390 0.0558(18) Uani 1 1 d . . . . .
H27D H -0.5938 -0.8755 -0.6500 0.084 Uiso 1 1 calc GR . . . .
H27E H -0.6052 -0.9468 -0.6167 0.084 Uiso 1 1 calc GR . . . .
H27F H -0.6858 -0.8664 -0.6282 0.084 Uiso 1 1 calc GR . . . .
C272 C -0.5519 -0.9996 -0.6934 0.0480(16) Uani 1 1 d . . . . .
H27G H -0.5590 -1.0210 -0.7161 0.072 Uiso 1 1 calc GR . . . .
H27H H -0.5252 -1.0440 -0.6722 0.072 Uiso 1 1 calc GR . . . .
H27I H -0.5164 -0.9698 -0.7039 0.072 Uiso 1 1 calc GR . . . .
C273 C -0.6984 -0.8924 -0.7491 0.0272(11) Uani 1 1 d . . . . .
C274 C -0.8761 -0.9038 -0.7824 0.0250(10) Uani 1 1 d . . . . .
C275 C -0.9652 -0.8933 -0.7611 0.0298(11) Uani 1 1 d . . . . .
H275 H -0.9775 -0.8590 -0.7394 0.036 Uiso 1 1 calc R . . . .
C276 C -0.9780 -0.9698 -0.7376 0.0404(14) Uani 1 1 d . . . . .
C277 C -0.9537 -1.0360 -0.7669 0.0522(17) Uani 1 1 d . . . . .
H27J H -0.9892 -1.0132 -0.7894 0.078 Uiso 1 1 calc GR . . . .
H27K H -0.9627 -1.0827 -0.7508 0.078 Uiso 1 1 calc GR . . . .
H27L H -0.8944 -1.0526 -0.7785 0.078 Uiso 1 1 calc GR . . . .
C278 C -0.9232 -1.0076 -0.6991 0.0458(15) Uani 1 1 d . . . . .
H27M H -0.8635 -1.0223 -0.7093 0.069 Uiso 1 1 calc GR . . . .
H27N H -0.9314 -1.0555 -0.6844 0.069 Uiso 1 1 calc GR . . . .
H27O H -0.9416 -0.9679 -0.6803 0.069 Uiso 1 1 calc GR . . . .
C279 C -1.0737 -0.9448 -0.7182 0.062(2) Uani 1 1 d . . . . .
H27P H -1.0881 -0.9066 -0.6990 0.092 Uiso 1 1 calc GR . . . .
H27Q H -1.0820 -0.9927 -0.7034 0.092 Uiso 1 1 calc GR . . . .
H27R H -1.1101 -0.9198 -0.7403 0.092 Uiso 1 1 calc GR . . . .
C280 C -1.0168 -0.8544 -0.8329 0.0335(12) Uani 1 1 d . . . . .
C281 C -1.0954 -0.7704 -0.7824 0.0349(12) Uani 1 1 d . . . . .
C282 C -1.0890 -0.7852 -0.8549 0.0346(12) Uani 1 1 d . . . . .
H282 H -1.1267 -0.8055 -0.8630 0.041 Uiso 1 1 calc R . . . .
C283 C -1.1373 -0.7270 -0.8220 0.0321(12) Uani 1 1 d . . . . .
H283 H -1.1984 -0.7169 -0.8172 0.039 Uiso 1 1 calc R . . . .
C284 C -1.1265 -0.6445 -0.8369 0.0317(11) Uani 1 1 d . . . . .
H284 H -1.1523 -0.6081 -0.8153 0.038 Uiso 1 1 calc R . . . .
C285 C -1.0312 -0.6638 -0.8488 0.0308(12) Uani 1 1 d . . . . .
H285 H -1.0026 -0.6427 -0.8366 0.037 Uiso 1 1 calc R . . . .
C286 C -0.9921 -0.7128 -0.8778 0.0294(11) Uani 1 1 d . . . . .
H286 H -0.9339 -0.7289 -0.8874 0.035 Uiso 1 1 calc R . . . .
C287 C -1.0497 -0.7415 -0.8944 0.0335(12) Uani 1 1 d . . . . .
H287 H -1.0178 -0.7775 -0.9158 0.040 Uiso 1 1 calc R . . . .
C288 C -1.1262 -0.6633 -0.9114 0.0358(12) Uani 1 1 d . . . . .
H288 H -1.1682 -0.6779 -0.9199 0.043 Uiso 1 1 calc R . . . .
C289 C -1.1689 -0.6042 -0.8787 0.0336(12) Uani 1 1 d . . . . .
H289 H -1.2312 -0.5883 -0.8736 0.040 Uiso 1 1 calc R . . . .
C290 C -1.1478 -0.5310 -0.8971 0.0338(12) Uani 1 1 d . . . . .
C291 C -1.0916 -0.6138 -0.9485 0.0379(13) Uani 1 1 d . . . . .
C292 C -1.0705 -0.4836 -0.9649 0.0376(13) Uani 1 1 d . . . . .
H292 H -1.0301 -0.5151 -0.9867 0.045 Uiso 1 1 calc R . . . .
C293 C -1.0158 -0.4688 -0.9389 0.0332(12) Uani 1 1 d . . . . .
C294 C -1.1384 -0.4082 -0.9884 0.0523(17) Uani 1 1 d . . . . .
C295 C -1.1820 -0.4423 -1.0132 0.081(3) Uani 1 1 d . . . . .
H29D H -1.1391 -0.4760 -1.0326 0.121 Uiso 1 1 calc GR . . . .
H29E H -1.2249 -0.3973 -1.0284 0.121 Uiso 1 1 calc GR . . . .
H29F H -1.2084 -0.4744 -0.9936 0.121 Uiso 1 1 calc GR . . . .
C296 C -1.0902 -0.3632 -1.0220 0.064(2) Uani 1 1 d . . . . .
H29G H -1.0580 -0.3462 -1.0083 0.095 Uiso 1 1 calc GR . . . .
H29H H -1.1313 -0.3159 -1.0370 0.095 Uiso 1 1 calc GR . . . .
H29I H -1.0517 -0.3996 -1.0414 0.095 Uiso 1 1 calc GR . . . .
C297 C -1.2061 -0.3488 -0.9603 0.064(2) Uani 1 1 d . . . . .
H29J H -1.2367 -0.3766 -0.9403 0.096 Uiso 1 1 calc GR . . . .
H29K H -1.2456 -0.3039 -0.9772 0.096 Uiso 1 1 calc GR . . . .
H29L H -1.1787 -0.3284 -0.9455 0.096 Uiso 1 1 calc GR . . . .
C298 C -0.9915 -0.1796 -0.9187 0.087(3) Uani 1 1 d . U . . .
C299 C -1.0426 -0.1482 -0.8820 0.148(6) Uani 1 1 d . U . . .
C300 C -0.5791 -1.1903 -0.7973 0.110(4) Uani 1 1 d . U . . .
C301 C -0.5144 -1.2220 -0.7669 0.228(13) Uani 1 1 d . U . . .
N17 N -1.0273 -0.8429 -0.7910 0.0293(9) Uani 1 1 d . . . . .
N18 N -1.1076 -0.5390 -0.9375 0.0358(10) Uani 1 1 d . . . . .
N19 N -1.0757 -0.4764 -0.7610 0.0310(10) Uani 1 1 d . . . . .
N20 N -0.7603 -0.8022 -0.6955 0.0283(9) Uani 1 1 d . . . . .
N21 N -0.4816 -0.8661 -0.8620 0.0275(9) Uani 1 1 d . . . . .
N22 N -0.6880 -0.4904 -0.8305 0.0310(10) Uani 1 1 d . . . . .
N23 N -0.7173 -0.5532 -1.0098 0.0316(10) Uani 1 1 d . . . . .
N24 N -0.7556 -0.8943 -0.9602 0.0316(10) Uani 1 1 d . . . . .
O1 O -0.6761 -0.9657 -0.7532 0.0323(8) Uani 1 1 d . . . . .
O2 O -0.7342 -0.8314 -0.7760 0.0288(8) Uani 1 1 d . . . . .
O3 O -0.8698 -0.8381 -0.8023 0.0278(7) Uani 1 1 d . . . . .
O4 O -0.8146 -0.9725 -0.7785 0.0306(8) Uani 1 1 d . . . . .
O5 O -0.5839 -1.0009 -0.8313 0.0332(8) Uani 1 1 d . . . . .
O6 O -0.6388 -0.8654 -0.8529 0.0297(8) Uani 1 1 d . . . . .
O7 O -0.7288 -0.9973 -0.8575 0.0344(8) Uani 1 1 d . . . . .
O8 O -0.7786 -0.8618 -0.8806 0.0312(8) Uani 1 1 d . . . . .
O9 O -0.5175 -0.8839 -0.7897 0.0354(8) Uani 1 1 d . . . . .
O10 O -0.4671 -0.8075 -0.9307 0.0411(9) Uani 1 1 d . . . . .
O11 O -0.6667 -0.4735 -0.9038 0.0397(9) Uani 1 1 d . . . . .
O12 O -0.6826 -0.5448 -0.7611 0.0457(10) Uani 1 1 d . . . . .
O13 O -0.8834 -0.3644 -0.8719 0.0396(9) Uani 1 1 d . . . . .
O14 O -0.8243 -0.5004 -0.8512 0.0350(8) Uani 1 1 d . . . . .
O15 O -1.0439 -0.3718 -0.8596 0.0393(9) Uani 1 1 d . . . . .
O16 O -0.9839 -0.5064 -0.8370 0.0330(8) Uani 1 1 d . . . . .
O17 O -1.0215 -0.3973 -0.9406 0.0385(9) Uani 1 1 d . . . . .
O18 O -0.9663 -0.5335 -0.9178 0.0329(8) Uani 1 1 d . . . . .
O19 O -0.8607 -0.3934 -0.9536 0.0415(9) Uani 1 1 d . . . . .
O20 O -0.8051 -0.5295 -0.9319 0.0351(8) Uani 1 1 d . . . . .
O21 O -0.8558 -0.5106 -1.0232 0.0433(10) Uani 1 1 d . . . . .
O22 O -0.5801 -0.6339 -0.9939 0.0428(10) Uani 1 1 d . . . . .
O23 O -0.8855 -0.8211 -0.9846 0.0472(10) Uani 1 1 d . . . . .
O24 O -0.6149 -0.9376 -0.9461 0.0396(9) Uani 1 1 d . . . . .
O25 O -0.9560 -0.9095 -0.8485 0.0404(9) Uani 1 1 d . . . . .
O26 O -1.1132 -0.7448 -0.7488 0.0446(10) Uani 1 1 d . . . . .
O27 O -1.1591 -0.4746 -0.8792 0.0398(9) Uani 1 1 d . . . . .
O28 O -1.0561 -0.6371 -0.9821 0.0524(11) Uani 1 1 d . . . . .
O29 O -0.6988 -0.7127 -0.7011 0.0387(9) Uani 1 1 d . . . . .
O30 O -0.8590 -0.8570 -0.6929 0.0388(9) Uani 1 1 d . . . . .
O31 O -1.1448 -0.5626 -0.7459 0.0433(10) Uani 1 1 d . . . . .
O32 O -0.9751 -0.4239 -0.7640 0.0401(9) Uani 1 1 d . . . . .
O33 O -0.6554 -1.1264 -0.7828 0.0473(10) Uani 1 1 d . . . . .
O34 O -1.0161 -0.2400 -0.9280 0.0544(12) Uani 1 1 d . . . . .
Cu1 Cu -0.6957 -0.9985 -0.8030 0.02679(16) Uani 1 1 d . . . . .
Cu2 Cu -0.7567 -0.8435 -0.8286 0.02495(15) Uani 1 1 d . . . . .
Cu3 Cu -0.8912 -0.5234 -0.8840 0.02905(16) Uani 1 1 d . . . . .
Cu4 Cu -0.9578 -0.3683 -0.9086 0.03400(18) Uani 1 1 d . . . . .
C1 C -0.4144 -1.1179 -0.1076 0.0315(12) Uani 1 1 d . . . . .
C2 C -0.4030 -1.1475 -0.0615 0.0323(12) Uani 1 1 d . . . . .
H2 H -0.3434 -1.1882 -0.0610 0.039 Uiso 1 1 calc R . . . .
C3 C -0.4605 -1.1929 -0.0347 0.0379(13) Uani 1 1 d . . . . .
C4 C -0.4261 -1.2780 -0.0505 0.0561(18) Uani 1 1 d . . . . .
H4A H -0.4312 -1.2695 -0.0800 0.084 Uiso 1 1 calc GR . . . .
H4B H -0.4591 -1.3078 -0.0351 0.084 Uiso 1 1 calc GR . . . .
H4C H -0.3667 -1.3087 -0.0462 0.084 Uiso 1 1 calc GR . . . .
C5 C -0.5566 -1.1449 -0.0382 0.0424(14) Uani 1 1 d . . . . .
H5A H -0.5762 -1.0931 -0.0284 0.064 Uiso 1 1 calc GR . . . .
H5B H -0.5875 -1.1756 -0.0213 0.064 Uiso 1 1 calc GR . . . .
H5C H -0.5663 -1.1358 -0.0671 0.064 Uiso 1 1 calc GR . . . .
C6 C -0.4457 -1.2079 0.0121 0.0540(17) Uani 1 1 d . . . . .
H6A H -0.3860 -1.2413 0.0149 0.081 Uiso 1 1 calc GR . . . .
H6B H -0.4800 -1.2354 0.0290 0.081 Uiso 1 1 calc GR . . . .
H6C H -0.4620 -1.1563 0.0215 0.081 Uiso 1 1 calc GR . . . .
C7 C -0.4725 -1.0007 -0.0460 0.0307(11) Uani 1 1 d . . . . .
C8 C -0.3368 -1.0853 -0.0263 0.0308(11) Uani 1 1 d . . . . .
C9 C -0.3554 -1.0019 -0.0152 0.0320(12) Uani 1 1 d . . . . .
H9 H -0.3531 -1.0066 0.0150 0.038 Uiso 1 1 calc R . . . .
C10 C -0.4480 -0.9466 -0.0258 0.0294(11) Uani 1 1 d . . . . .
H10 H -0.4874 -0.9289 -0.0004 0.035 Uiso 1 1 calc R . . . .
C11 C -0.4475 -0.8723 -0.0590 0.0301(11) Uani 1 1 d . . . . .
H11 H -0.5050 -0.8381 -0.0675 0.036 Uiso 1 1 calc R . . . .
C12 C -0.3845 -0.9063 -0.0958 0.0341(12) Uani 1 1 d . . . . .
H12 H -0.4004 -0.8966 -0.1226 0.041 Uiso 1 1 calc R . . . .
C13 C -0.2924 -0.9649 -0.0410 0.0331(12) Uani 1 1 d . . . . .
H13 H -0.2327 -0.9995 -0.0357 0.040 Uiso 1 1 calc R . . . .
C14 C -0.3032 -0.9520 -0.0873 0.0356(12) Uani 1 1 d . . . . .
H14 H -0.2578 -0.9738 -0.1078 0.043 Uiso 1 1 calc R . . . .
C15 C -0.3232 -0.8776 -0.0294 0.0302(11) Uani 1 1 d . . . . .
H15 H -0.3190 -0.8815 0.0005 0.036 Uiso 1 1 calc R . . . .
C16 C -0.4161 -0.8238 -0.0385 0.0321(11) Uani 1 1 d . . . . .
H16 H -0.4539 -0.8046 -0.0130 0.039 Uiso 1 1 calc R . . . .
C17 C -0.4087 -0.7531 -0.0706 0.0345(12) Uani 1 1 d . . . . .
C18 C -0.2685 -0.8352 -0.0562 0.0310(11) Uani 1 1 d . . . . .
C19 C -0.2940 -0.7081 -0.1111 0.0358(12) Uani 1 1 d . . . . .
H19 H -0.3419 -0.6775 -0.1280 0.043 Uiso 1 1 calc R . . . .
C20 C -0.2809 -0.6414 -0.0932 0.0398(13) Uani 1 1 d . . . . .
C21 C -0.2142 -0.6781 -0.0622 0.0476(15) Uani 1 1 d . . . . .
H21A H -0.2320 -0.7111 -0.0387 0.071 Uiso 1 1 calc GR . . . .
H21B H -0.2090 -0.6347 -0.0524 0.071 Uiso 1 1 calc GR . . . .
H21C H -0.1597 -0.7114 -0.0760 0.071 Uiso 1 1 calc GR . . . .
C22 C -0.2579 -0.5841 -0.1312 0.0491(16) Uani 1 1 d . . . . .
H22A H -0.2060 -0.6157 -0.1476 0.074 Uiso 1 1 calc GR . . . .
H22B H -0.2496 -0.5428 -0.1211 0.074 Uiso 1 1 calc GR . . . .
H22C H -0.3040 -0.5584 -0.1485 0.074 Uiso 1 1 calc GR . . . .
C23 C -0.3699 -0.5889 -0.0695 0.0541(17) Uani 1 1 d . . . . .
H23A H -0.4122 -0.5634 -0.0888 0.081 Uiso 1 1 calc GR . . . .
H23B H -0.3643 -0.5474 -0.0581 0.081 Uiso 1 1 calc GR . . . .
H23C H -0.3874 -0.6238 -0.0470 0.081 Uiso 1 1 calc GR . . . .
C24 C -0.2212 -0.7628 -0.1401 0.0351(12) Uani 1 1 d . . . . .
C25 C -0.0444 -0.9566 -0.1371 0.0317(12) Uani 1 1 d . . . . .
C26 C -0.0042 -1.0218 -0.0997 0.0350(12) Uani 1 1 d . . . . .
H26 H -0.0509 -1.0100 -0.0763 0.042 Uiso 1 1 calc R . . . .
C27 C 0.0712 -1.0227 -0.0819 0.0457(15) Uani 1 1 d . . . . .
C28 C 0.1502 -1.0393 -0.1136 0.062(2) Uani 1 1 d . . . . .
H28A H 0.1676 -1.0917 -0.1223 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.1958 -1.0393 -0.1012 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.1376 -0.9974 -0.1377 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.0913 -1.0911 -0.0423 0.074(3) Uani 1 1 d . . . . .
H29A H 0.0416 -1.0789 -0.0216 0.111 Uiso 1 1 calc GR . . . .
H29B H 0.1386 -1.0928 -0.0306 0.111 Uiso 1 1 calc GR . . . .
H29C H 0.1061 -1.1433 -0.0506 0.111 Uiso 1 1 calc GR . . . .
C30 C 0.0445 -0.9403 -0.0670 0.0515(16) Uani 1 1 d . . . . .
H30A H 0.0289 -0.8970 -0.0903 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.0916 -0.9405 -0.0558 0.077 Uiso 1 1 calc GR . . . .
H30C H -0.0038 -0.9315 -0.0455 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.0464 -1.1325 -0.1459 0.0387(13) Uani 1 1 d . . . . .
C32 C -0.0327 -1.1476 -0.0831 0.0374(13) Uani 1 1 d . . . . .
C33 C -0.0199 -1.2203 -0.1024 0.0391(13) Uani 1 1 d . . . . .
H33 H 0.0087 -1.2718 -0.0842 0.047 Uiso 1 1 calc R . . . .
C34 C 0.0387 -1.2127 -0.1448 0.0381(13) Uani 1 1 d . . . . .
H34 H 0.0952 -1.2590 -0.1450 0.046 Uiso 1 1 calc R . . . .
C35 C -0.0065 -1.2066 -0.1820 0.0370(13) Uani 1 1 d . . . . .
H35 H 0.0283 -1.2007 -0.2089 0.044 Uiso 1 1 calc R . . . .
C36 C -0.0926 -1.1331 -0.1790 0.0335(12) Uani 1 1 d . . . . .
H36 H -0.1083 -1.0888 -0.2004 0.040 Uiso 1 1 calc R . . . .
C37 C -0.1437 -1.1373 -0.1431 0.0340(12) Uani 1 1 d . . . . .
H37 H -0.1982 -1.0964 -0.1377 0.041 Uiso 1 1 calc R . . . .
C38 C -0.1062 -1.2135 -0.1123 0.0313(11) Uani 1 1 d . . . . .
H38 H -0.1462 -1.2137 -0.0866 0.038 Uiso 1 1 calc R . . . .
C39 C -0.0834 -1.2874 -0.1346 0.0318(12) Uani 1 1 d . . . . .
H39 H -0.0569 -1.3389 -0.1160 0.038 Uiso 1 1 calc R . . . .
C40 C -0.0246 -1.2846 -0.1761 0.0351(12) Uani 1 1 d . . . . .
H40 H 0.0293 -1.3341 -0.1759 0.042 Uiso 1 1 calc R . . . .
C41 C -0.0762 -1.2800 -0.2103 0.0343(12) Uani 1 1 d . . . . .
C42 C -0.1667 -1.2813 -0.1479 0.0307(11) Uani 1 1 d . . . . .
C43 C -0.2220 -1.2684 -0.2163 0.0285(11) Uani 1 1 d . . . . .
H43 H -0.2009 -1.2541 -0.2456 0.034 Uiso 1 1 calc R . . . .
C44 C -0.2373 -1.3467 -0.2153 0.0373(13) Uani 1 1 d . . . . .
C45 C -0.1468 -1.4204 -0.2204 0.0507(16) Uani 1 1 d . . . . .
H45A H -0.1152 -1.4091 -0.2468 0.076 Uiso 1 1 calc GR . . . .
H45B H -0.1544 -1.4696 -0.2199 0.076 Uiso 1 1 calc GR . . . .
H45C H -0.1156 -1.4275 -0.1978 0.076 Uiso 1 1 calc GR . . . .
C46 C -0.2835 -1.3300 -0.2541 0.0466(15) Uani 1 1 d . . . . .
H46A H -0.3369 -1.2825 -0.2521 0.070 Uiso 1 1 calc GR . . . .
H46B H -0.2947 -1.3766 -0.2552 0.070 Uiso 1 1 calc GR . . . .
H46C H -0.2477 -1.3206 -0.2792 0.070 Uiso 1 1 calc GR . . . .
C47 C -0.2887 -1.3695 -0.1747 0.0521(17) Uani 1 1 d . . . . .
H47A H -0.2587 -1.3793 -0.1511 0.078 Uiso 1 1 calc GR . . . .
H47B H -0.2953 -1.4181 -0.1766 0.078 Uiso 1 1 calc GR . . . .
H47C H -0.3444 -1.3253 -0.1710 0.078 Uiso 1 1 calc GR . . . .
C48 C -0.3009 -1.1903 -0.2047 0.0306(11) Uani 1 1 d . . . . .
C49 C -0.4442 -1.0155 -0.2616 0.0310(12) Uani 1 1 d . . . . .
C50 C -0.4500 -0.9869 -0.3087 0.0289(11) Uani 1 1 d . . . . .
H50 H -0.4851 -0.9277 -0.3113 0.035 Uiso 1 1 calc R . . . .
C51 C -0.4946 -1.0221 -0.3316 0.0379(13) Uani 1 1 d . . . . .
C52 C -0.4641 -1.1161 -0.3208 0.0427(14) Uani 1 1 d . . . . .
H52A H -0.4033 -1.1421 -0.3290 0.064 Uiso 1 1 calc GR . . . .
H52B H -0.4936 -1.1341 -0.3357 0.064 Uiso 1 1 calc GR . . . .
H52C H -0.4765 -1.1306 -0.2911 0.064 Uiso 1 1 calc GR . . . .
C53 C -0.5912 -0.9822 -0.3173 0.0491(16) Uani 1 1 d . . . . .
H53A H -0.6015 -0.9954 -0.2872 0.074 Uiso 1 1 calc GR . . . .
H53B H -0.6209 -1.0024 -0.3307 0.074 Uiso 1 1 calc GR . . . .
H53C H -0.6116 -0.9239 -0.3248 0.074 Uiso 1 1 calc GR . . . .
C54 C -0.4756 -1.0011 -0.3778 0.0480(16) Uani 1 1 d . . . . .
H54A H -0.4974 -0.9426 -0.3852 0.072 Uiso 1 1 calc GR . . . .
H54B H -0.5026 -1.0224 -0.3923 0.072 Uiso 1 1 calc GR . . . .
H54C H -0.4146 -1.0248 -0.3858 0.072 Uiso 1 1 calc GR . . . .
C55 C -0.2877 -1.0667 -0.3248 0.0291(11) Uani 1 1 d . . . . .
C56 C -0.3458 -0.9288 -0.3493 0.0294(11) Uani 1 1 d . . . . .
C57 C -0.2504 -0.9567 -0.3625 0.0311(11) Uani 1 1 d . . . . .
H57 H -0.2391 -0.9454 -0.3932 0.037 Uiso 1 1 calc R . . . .
C58 C -0.2136 -1.0487 -0.3481 0.0312(11) Uani 1 1 d . . . . .
H58 H -0.1879 -1.0788 -0.3723 0.037 Uiso 1 1 calc R . . . .
C59 C -0.1460 -1.0714 -0.3174 0.0290(11) Uani 1 1 d . . . . .
H59 H -0.1232 -1.1302 -0.3067 0.035 Uiso 1 1 calc R . . . .
C60 C -0.1890 -1.0224 -0.2826 0.0325(12) Uani 1 1 d . . . . .
H60 H -0.1932 -1.0464 -0.2546 0.039 Uiso 1 1 calc R . . . .
C61 C -0.2217 -0.9406 -0.2940 0.0332(12) Uani 1 1 d . . . . .
H61 H -0.2492 -0.9036 -0.2747 0.040 Uiso 1 1 calc R . . . .
C62 C -0.2097 -0.9143 -0.3410 0.0326(12) Uani 1 1 d . . . . .
H62 H -0.2351 -0.8545 -0.3484 0.039 Uiso 1 1 calc R . . . .
C63 C -0.1122 -0.9516 -0.3551 0.0327(12) Uani 1 1 d . . . . .
H63 H -0.1003 -0.9375 -0.3856 0.039 Uiso 1 1 calc R . . . .
C64 C -0.0735 -1.0461 -0.3422 0.0318(11) Uani 1 1 d . . . . .
H64 H -0.0488 -1.0734 -0.3673 0.038 Uiso 1 1 calc R . . . .
C65 C -0.0047 -1.0646 -0.3159 0.0341(12) Uani 1 1 d . . . . .
C66 C -0.0667 -0.9222 -0.3320 0.0339(12) Uani 1 1 d . . . . .
C67 C 0.0498 -0.9861 -0.2824 0.0379(13) Uani 1 1 d . . . . .
H67 H 0.0725 -1.0415 -0.2666 0.045 Uiso 1 1 calc R . . . .
C68 C 0.1286 -0.9702 -0.3038 0.0585(19) Uani 1 1 d . . . . .
C69 C 0.1838 -1.0389 -0.3325 0.080(3) Uani 1 1 d . . . . .
H69A H 0.2009 -1.0917 -0.3153 0.119 Uiso 1 1 calc GR . . . .
H69B H 0.2341 -1.0305 -0.3464 0.119 Uiso 1 1 calc GR . . . .
H69C H 0.1501 -1.0364 -0.3531 0.119 Uiso 1 1 calc GR . . . .
C70 C 0.1077 -0.8859 -0.3306 0.068(2) Uani 1 1 d . . . . .
H70A H 0.0753 -0.8805 -0.3525 0.102 Uiso 1 1 calc GR . . . .
H70B H 0.1602 -0.8804 -0.3430 0.102 Uiso 1 1 calc GR . . . .
H70C H 0.0744 -0.8439 -0.3132 0.102 Uiso 1 1 calc GR . . . .
C71 C 0.1830 -0.9825 -0.2687 0.071(2) Uani 1 1 d . . . . .
H71A H 0.1494 -0.9446 -0.2491 0.107 Uiso 1 1 calc GR . . . .
H71B H 0.2334 -0.9729 -0.2810 0.107 Uiso 1 1 calc GR . . . .
H71C H 0.1999 -1.0375 -0.2542 0.107 Uiso 1 1 calc GR . . . .
C72 C -0.0137 -0.9320 -0.2508 0.0364(13) Uani 1 1 d . . . . .
C73 C -0.1938 -0.7413 -0.2522 0.0277(11) Uani 1 1 d . . . . .
C74 C -0.2374 -0.6833 -0.2906 0.0322(11) Uani 1 1 d . . . . .
H74 H -0.2219 -0.7184 -0.3124 0.039 Uiso 1 1 calc R . . . .
C75 C -0.2075 -0.6135 -0.3116 0.0328(12) Uani 1 1 d . . . . .
C76 C -0.2280 -0.5522 -0.2815 0.0403(13) Uani 1 1 d . . . . .
H76A H -0.2890 -0.5278 -0.2734 0.060 Uiso 1 1 calc GR . . . .
H76B H -0.2088 -0.5102 -0.2954 0.060 Uiso 1 1 calc GR . . . .
H76C H -0.1993 -0.5800 -0.2570 0.060 Uiso 1 1 calc GR . . . .
C77 C -0.1109 -0.6511 -0.3274 0.0383(13) Uani 1 1 d . . . . .
H77A H -0.0792 -0.6825 -0.3041 0.057 Uiso 1 1 calc GR . . . .
H77B H -0.0925 -0.6081 -0.3403 0.057 Uiso 1 1 calc GR . . . .
H77C H -0.1008 -0.6862 -0.3477 0.057 Uiso 1 1 calc GR . . . .
C78 C -0.2558 -0.5704 -0.3503 0.0437(14) Uani 1 1 d . . . . .
H78A H -0.2417 -0.6091 -0.3692 0.066 Uiso 1 1 calc GR . . . .
H78B H -0.2393 -0.5267 -0.3644 0.066 Uiso 1 1 calc GR . . . .
H78C H -0.3166 -0.5485 -0.3415 0.066 Uiso 1 1 calc GR . . . .
C79 C -0.3784 -0.6744 -0.3023 0.0342(12) Uani 1 1 d . . . . .
C80 C -0.3746 -0.6332 -0.2408 0.0314(12) Uani 1 1 d . . . . .
C81 C -0.4673 -0.6218 -0.2393 0.0337(12) Uani 1 1 d . . . . .
H81 H -0.5071 -0.5641 -0.2394 0.040 Uiso 1 1 calc R . . . .
C82 C -0.4683 -0.6539 -0.2786 0.0311(11) Uani 1 1 d . . . . .
H82 H -0.5115 -0.6116 -0.2958 0.037 Uiso 1 1 calc R . . . .
C83 C -0.4867 -0.7322 -0.2656 0.0309(11) Uani 1 1 d . . . . .
H83 H -0.4828 -0.7561 -0.2905 0.037 Uiso 1 1 calc R . . . .
C84 C -0.4223 -0.7930 -0.2361 0.0297(11) Uani 1 1 d . . . . .
H84 H -0.3850 -0.8457 -0.2413 0.036 Uiso 1 1 calc R . . . .
C85 C -0.4250 -0.7630 -0.2021 0.0308(11) Uani 1 1 d . . . . .
H85 H -0.3896 -0.7938 -0.1812 0.037 Uiso 1 1 calc R . . . .
C86 C -0.4889 -0.6758 -0.1995 0.0328(12) Uani 1 1 d . . . . .
H86 H -0.4876 -0.6575 -0.1737 0.039 Uiso 1 1 calc R . . . .
C87 C -0.5804 -0.6718 -0.2018 0.0340(12) Uani 1 1 d . . . . .
H87 H -0.6238 -0.6151 -0.2031 0.041 Uiso 1 1 calc R . . . .
C88 C -0.5743 -0.7084 -0.2416 0.0331(12) Uani 1 1 d . . . . .
H88 H -0.6176 -0.6689 -0.2597 0.040 Uiso 1 1 calc R . . . .
C89 C -0.5931 -0.7849 -0.2248 0.0309(11) Uani 1 1 d . . . . .
C90 C -0.6067 -0.7270 -0.1655 0.0333(12) Uani 1 1 d . . . . .
C91 C -0.6278 -0.8569 -0.1531 0.0285(11) Uani 1 1 d . . . . .
H91 H -0.6194 -0.8529 -0.1250 0.034 Uiso 1 1 calc R . . . .
C92 C -0.7216 -0.8490 -0.1485 0.0402(13) Uani 1 1 d . . . . .
C93 C -0.7338 -0.9084 -0.1080 0.0501(16) Uani 1 1 d . . . . .
H93A H -0.6936 -0.9636 -0.1111 0.075 Uiso 1 1 calc GR . . . .
H93B H -0.7913 -0.9053 -0.1040 0.075 Uiso 1 1 calc GR . . . .
H93C H -0.7239 -0.8929 -0.0839 0.075 Uiso 1 1 calc GR . . . .
C94 C -0.7850 -0.7618 -0.1410 0.0485(15) Uani 1 1 d . . . . .
H94A H -0.7753 -0.7502 -0.1157 0.073 Uiso 1 1 calc GR . . . .
H94B H -0.8428 -0.7575 -0.1382 0.073 Uiso 1 1 calc GR . . . .
H94C H -0.7766 -0.7232 -0.1644 0.073 Uiso 1 1 calc GR . . . .
C95 C -0.7440 -0.8700 -0.1857 0.0546(17) Uani 1 1 d . . . . .
H95A H -0.7364 -0.8339 -0.2107 0.082 Uiso 1 1 calc GR . . . .
H95B H -0.8027 -0.8636 -0.1805 0.082 Uiso 1 1 calc GR . . . .
H95C H -0.7069 -0.9256 -0.1895 0.082 Uiso 1 1 calc GR . . . .
C96 C -0.5539 -0.9370 -0.1646 0.0308(11) Uani 1 1 d . . . . .
C97 C 0.0534 -0.7172 -0.2364 0.082(3) Uani 1 1 d . . . . .
C98A C -0.0022 -0.6318 -0.2356 0.047(14) Uani 0.23(4) 1 d . . P A 1
C98B C 0.0120 -0.6252 -0.2504 0.136(8) Uani 0.77(4) 1 d . . P A 2
C99 C -0.6385 -1.1503 -0.1513 0.074(2) Uani 1 1 d . . . . .
C100 C -0.6309 -1.2319 -0.1237 0.113(4) Uani 1 1 d . . . . .
N1 N -0.1535 -1.2815 -0.1913 0.0282(9) Uani 1 1 d . . . . .
N2 N 0.0074 -1.1016 -0.1088 0.0360(11) Uani 1 1 d . . . . .
N3 N -0.3232 -0.7619 -0.0775 0.0299(9) Uani 1 1 d . . . . .
N4 N -0.4080 -1.0800 -0.0425 0.0292(9) Uani 1 1 d . . . . .
N5 N -0.6133 -0.7875 -0.1812 0.0290(9) Uani 1 1 d . . . . .
N6 N -0.3298 -0.6580 -0.2791 0.0310(10) Uani 1 1 d . . . . .
N7 N -0.0040 -0.9886 -0.3122 0.0357(10) Uani 1 1 d . . . . .
N8 N -0.3618 -0.9958 -0.3293 0.0282(9) Uani 1 1 d . . . . .
O69 O 0.0041 -0.8781 -0.2396 0.0383(9) Uani 1 1 d . . . . .
O70 O -0.0799 -0.9465 -0.2353 0.0350(8) Uani 1 1 d . . . . .
O71 O -0.0828 -0.8521 -0.3291 0.0459(10) Uani 1 1 d . . . . .
O72 O 0.0363 -1.1290 -0.2970 0.0467(10) Uani 1 1 d . . . . .
O73 O -0.4019 -0.8586 -0.3537 0.0448(10) Uani 1 1 d . . . . .
O74 O -0.2852 -1.1319 -0.3053 0.0340(8) Uani 1 1 d . . . . .
O75 O -0.3922 -0.9988 -0.2461 0.0297(8) Uani 1 1 d . . . . .
O76 O -0.4931 -1.0490 -0.2409 0.0337(8) Uani 1 1 d . . . . .
O77 O -0.5704 -0.9978 -0.1638 0.0355(8) Uani 1 1 d . . . . .
O78 O -0.4808 -0.9346 -0.1730 0.0286(8) Uani 1 1 d . . . . .
O79 O -0.5909 -0.8323 -0.2444 0.0368(9) Uani 1 1 d . . . . .
O80 O -0.6153 -0.7229 -0.1281 0.0415(9) Uani 1 1 d . . . . .
O81 O -0.3450 -0.6230 -0.2137 0.0403(9) Uani 1 1 d . . . . .
O82 O -0.3507 -0.7012 -0.3358 0.0389(9) Uani 1 1 d . . . . .
O83 O -0.4654 -0.6987 -0.0894 0.0398(9) Uani 1 1 d . . . . .
O84 O -0.1910 -0.8609 -0.0611 0.0395(9) Uani 1 1 d . . . . .
O85 O -0.2717 -1.1465 -0.0227 0.0455(10) Uani 1 1 d . . . . .
O86 O -0.5353 -0.9787 -0.0628 0.0394(9) Uani 1 1 d . . . . .
O87 O -0.2315 -1.2760 -0.1258 0.0371(9) Uani 1 1 d . . . . .
O88 O -0.0542 -1.2754 -0.2480 0.0452(10) Uani 1 1 d . . . . .
O89 O -0.0792 -1.1271 -0.0496 0.0507(11) Uani 1 1 d . . . . .
O90 O 0.0812 -1.0983 -0.1756 0.0487(10) Uani 1 1 d . . . . .
O91 O -0.0132 -0.9035 -0.1518 0.0388(9) Uani 1 1 d . . . . .
O92 O -0.1044 -0.9615 -0.1488 0.0353(8) Uani 1 1 d . . . . .
O93 O -0.1515 -0.7542 -0.1513 0.0378(9) Uani 1 1 d . . . . .
O94 O -0.2405 -0.8119 -0.1530 0.0332(8) Uani 1 1 d . . . . .
O95 O -0.1363 -0.7334 -0.2386 0.0344(8) Uani 1 1 d . . . . .
O96 O -0.2185 -0.7999 -0.2382 0.0323(8) Uani 1 1 d . . . . .
O97 O -0.3749 -1.1892 -0.2033 0.0333(8) Uani 1 1 d . . . . .
O98 O -0.2840 -1.1334 -0.1990 0.0297(8) Uani 1 1 d . . . . .
O99 O -0.3758 -1.0717 -0.1263 0.0336(8) Uani 1 1 d . . . . .
O100 O -0.4561 -1.1382 -0.1250 0.0384(9) Uani 1 1 d . . . . .
O101 O -0.5614 -1.1653 -0.1812 0.0551(12) Uani 1 1 d . . . . .
O102 O 0.0228 -0.7557 -0.1995 0.0599(13) Uani 1 1 d . . . . .
Cu9 Cu -0.0650 -0.8107 -0.1955 0.03031(17) Uani 1 1 d . . . . .
Cu10 Cu -0.1639 -0.8827 -0.1936 0.02783(16) Uani 1 1 d . . . . .
Cu11 Cu -0.3800 -1.0322 -0.1864 0.02715(16) Uani 1 1 d . . . . .
Cu12 Cu -0.4824 -1.1012 -0.1830 0.02990(17) Uani 1 1 d . . . . .
O105 O -0.8277 -0.6833 -0.8567 0.0499(10) Uani 1 1 d . . . . .
O104 O -0.9222 -0.3711 -0.5111 0.0563(12) Uani 1 1 d . . . . .
O1A O -0.2803 -0.9607 -0.1907 0.083(5) Uani 0.5 1 d . . P B 2
O1B O -0.2654 -0.9516 -0.1896 0.058(3) Uani 0.5 1 d . . P C 1


_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
C101 C102 1.5375 . ?
C101 O51 1.2586 . ?
C101 O52 1.2567 . ?
C102 C103 1.5080 . ?
C102 N10 1.4645 . ?
C103 C104 1.5727 . ?
C103 C105 1.5756 . ?
C103 C106 1.5855 . ?
C107 C109 1.5071 . ?
C107 N10 1.4041 . ?
C107 O54 1.2068 . ?
C108 C110 1.4944 . ?
C108 N10 1.3914 . ?
C108 O53 1.2512 . ?
C109 C110 1.5490 . ?
C109 C114 1.5361 . ?
C110 C111 1.5593 . ?
C111 C112 1.5319 . ?
C111 C116 1.5668 . ?
C112 C113 1.3353 . ?
C113 C114 1.5180 . ?
C114 C115 1.5712 . ?
C115 C116 1.5024 . ?
C115 C118 1.5150 . ?
C116 C117 1.5233 . ?
C117 N9 1.3885 . ?
C117 O55 1.2192 . ?
C118 N9 1.3645 . ?
C118 O56 1.2361 . ?
C119 C120 1.5008 . ?
C119 C121 1.5748 . ?
C119 N9 1.4860 . ?
C120 O57 1.2395 . ?
C120 O58 1.2838 . ?
C121 C122 1.5321 . ?
C121 C123 1.5403 . ?
C121 C124 1.5409 . ?
C125 C126 1.5593 . ?
C125 O43 1.2540 . ?
C125 O44 1.2665 . ?
C126 C127 1.5491 . ?
C126 N12 1.4739 . ?
C127 C128 1.5497 . ?
C127 C129 1.5487 . ?
C127 C130 1.5083 . ?
C131 C134 1.5156 . ?
C131 N12 1.3950 . ?
C131 O46 1.1883 . ?
C132 C133 1.4992 . ?
C132 N12 1.3709 . ?
C132 O45 1.2453 . ?
C133 C134 1.5225 . ?
C133 C138 1.5822 . ?
C134 C135 1.5604 . ?
C135 C136 1.5159 . ?
C135 C140 1.5395 . ?
C136 C137 1.3307 . ?
C137 C138 1.4928 . ?
C138 C139 1.5200 . ?
C139 C140 1.5350 . ?
C139 C141 1.5529 . ?
C140 C142 1.5055 . ?
C141 N11 1.3918 . ?
C141 O47 1.1957 . ?
C142 N11 1.3931 . ?
C142 O48 1.2105 . ?
C143 C145 1.5273 . ?
C143 C148 1.5393 . ?
C143 N11 1.4756 . ?
C144 C145 1.5245 . ?
C145 C146 1.5173 . ?
C145 C147 1.5809 . ?
C148 O49 1.2414 . ?
C148 O50 1.2674 . ?
C149 C150 1.5427 . ?
C149 O65 1.2402 . ?
C149 O66 1.2584 . ?
C150 C152 1.5681 . ?
C150 N15 1.4869 . ?
C151 C152 1.5362 . ?
C152 C153 1.5165 . ?
C152 C154 1.5499 . ?
C155 C158 1.5346 . ?
C155 N15 1.3700 . ?
C155 O64 1.2218 . ?
C156 C157 1.5195 . ?
C156 N15 1.4199 . ?
C156 O63 1.1834 . ?
C157 C158 1.5744 . ?
C157 C162 1.5492 . ?
C158 C159 1.5256 . ?
C159 C160 1.5194 . ?
C159 C164 1.5486 . ?
C160 C161 1.3276 . ?
C161 C162 1.5286 . ?
C162 C163 1.5316 . ?
C163 C164 1.5435 . ?
C163 C166 1.5105 . ?
C164 C165 1.5516 . ?
C165 N16 1.3684 . ?
C165 O62 1.2030 . ?
C166 N16 1.4090 . ?
C166 O61 1.2272 . ?
C167 C168 1.5763 . ?
C167 C172 1.5311 . ?
C167 N16 1.4626 . ?
C168 C169 1.5244 . ?
C168 C170 1.5400 . ?
C168 C171 1.5297 . ?
C172 O59 1.2604 . ?
C172 O60 1.2698 . ?
C173 C174 1.5169 . ?
C173 O41 1.2519 . ?
C173 O42 1.2470 . ?
C174 C175 1.5725 . ?
C174 N13 1.5083 . ?
C175 C176 1.5464 . ?
C175 C177 1.5445 . ?
C175 C178 1.4892 . ?
C179 C181 1.5177 . ?
C179 N13 1.3639 . ?
C179 O40 1.2232 . ?
C180 C182 1.4984 . ?
C180 N13 1.3849 . ?
C180 O39 1.2199 . ?
C181 C182 1.5503 . ?
C181 C186 1.5412 . ?
C182 C183 1.5384 . ?
C183 C184 1.5010 . ?
C183 C189 1.5899 . ?
C184 C185 1.3616 . ?
C185 C186 1.4881 . ?
C186 C188 1.5252 . ?
C188 C189 1.5520 . ?
C188 C191 1.4743 . ?
C189 C190 1.5193 . ?
C190 N14 1.3701 . ?
C190 O37 1.2236 . ?
C191 N14 1.4274 . ?
C191 O38 1.2111 . ?
C192 C193 1.5500 . ?
C192 C197 1.5377 . ?
C192 N14 1.4504 . ?
C193 C194 1.5564 . ?
C193 C195 1.5480 . ?
C193 C196 1.5247 . ?
C197 O35 1.2638 . ?
C197 O36 1.2816 . ?
C198 C201 1.6897 . ?
C198 O67 1.4028 . ?
C199 C200 1.4447 . ?
C199 O68 1.4273 . ?
O35 Cu5 1.9381 . ?
O36 Cu6 1.9372 . ?
O41 Cu8 1.9350 . ?
O42 Cu7 1.9573 . ?
O43 Cu8 1.9684 . ?
O44 Cu7 1.9200 . ?
O49 Cu5 1.9690 . ?
O50 Cu6 1.9411 . ?
O51 Cu5 1.9653 . ?
O52 Cu6 1.9494 . ?
O57 Cu8 1.9418 . ?
O58 Cu7 1.9539 . ?
O59 Cu8 1.9676 . ?
O60 Cu7 1.9149 . ?
O65 Cu5 1.9777 . ?
O66 Cu6 1.9342 . ?
O67 Cu5 2.1051 . ?
O68 Cu8 2.1696 . ?
Cu5 Cu6 2.5631 . ?
Cu7 Cu8 2.5656 . ?
C202 C203 1.5385 . ?
C202 O19 1.2915 . ?
C202 O20 1.2321 . ?
C203 C204 1.5184 . ?
C203 N23 1.4889 . ?
C204 C205 1.5499 . ?
C204 C206 1.5249 . ?
C204 C207 1.5878 . ?
C208 C210 1.5038 . ?
C208 N23 1.3820 . ?
C208 O22 1.2202 . ?
C209 C211 1.4892 . ?
C209 N23 1.3965 . ?
C209 O21 1.2014 . ?
C210 C211 1.5534 . ?
C210 C215 1.5433 . ?
C211 C212 1.5701 . ?
C212 C213 1.5086 . ?
C212 C217 1.5585 . ?
C213 C214 1.3415 . ?
C214 C215 1.4932 . ?
C215 C216 1.5686 . ?
C216 C217 1.5384 . ?
C216 C219 1.5184 . ?
C217 C218 1.5032 . ?
C218 N24 1.3690 . ?
C218 O23 1.2125 . ?
C219 N24 1.3940 . ?
C219 O24 1.2217 . ?
C220 C222 1.5455 . ?
C220 C225 1.5267 . ?
C220 N24 1.4678 . ?
C221 C222 1.5401 . ?
C222 C223 1.5729 . ?
C222 C224 1.5449 . ?
C225 O7 1.2749 . ?
C225 O8 1.2610 . ?
C226 C227 1.5493 . ?
C226 O5 1.2607 . ?
C226 O6 1.2490 . ?
C227 C228 1.5387 . ?
C227 N21 1.4895 . ?
C228 C229 1.5294 . ?
C228 C230 1.5865 . ?
C228 C231 1.5423 . ?
C232 C235 1.5218 . ?
C232 N21 1.3843 . ?
C232 O9 1.2225 . ?
C233 C234 1.5440 . ?
C233 N21 1.3756 . ?
C233 O10 1.2018 . ?
C234 C235 1.5535 . ?
C234 C239 1.5291 . ?
C235 C236 1.5646 . ?
C236 C237 1.5175 . ?
C236 C240 1.5543 . ?
C237 C238 1.2935 . ?
C238 C239 1.5241 . ?
C239 C241 1.5510 . ?
C240 C241 1.5213 . ?
C240 C243 1.5109 . ?
C241 C242 1.5152 . ?
C242 N22 1.3930 . ?
C242 O11 1.2401 . ?
C243 N22 1.3812 . ?
C243 O12 1.2064 . ?
C244 C245 1.5400 . ?
C244 C249 1.5541 . ?
C244 N22 1.4726 . ?
C245 C246 1.5392 . ?
C245 C247 1.5313 . ?
C245 C248 1.5624 . ?
C249 O13 1.2792 . ?
C249 O14 1.2480 . ?
C250 C251 1.5604 . ?
C250 O15 1.2397 . ?
C250 O16 1.2561 . ?
C251 C252 1.5253 . ?
C251 N19 1.4503 . ?
C252 C253 1.5585 . ?
C252 C254 1.5617 . ?
C252 C255 1.5546 . ?
C256 C258 1.5351 . ?
C256 N19 1.4110 . ?
C256 O32 1.1982 . ?
C257 C259 1.5058 . ?
C257 N19 1.4177 . ?
C257 O31 1.1938 . ?
C258 C259 1.5333 . ?
C258 C263 1.5485 . ?
C259 C260 1.5353 . ?
C260 C261 1.5222 . ?
C260 C265 1.5588 . ?
C261 C262 1.3082 . ?
C262 C263 1.5113 . ?
C263 C264 1.5470 . ?
C264 C265 1.5209 . ?
C264 C267 1.5292 . ?
C265 C266 1.4732 . ?
C266 N20 1.3889 . ?
C266 O30 1.2382 . ?
C267 N20 1.3892 . ?
C267 O29 1.1706 . ?
C268 C269 1.5596 . ?
C268 C273 1.5331 . ?
C268 N20 1.4816 . ?
C269 C270 1.5352 . ?
C269 C271 1.5423 . ?
C269 C272 1.5351 . ?
C273 O1 1.2526 . ?
C273 O2 1.2670 . ?
C274 C275 1.5135 . ?
C274 O3 1.2780 . ?
C274 O4 1.2481 . ?
C275 C276 1.5302 . ?
C275 N17 1.4645 . ?
C276 C277 1.5682 . ?
C276 C278 1.5824 . ?
C276 C279 1.5563 . ?
C280 C282 1.5129 . ?
C280 N17 1.3966 . ?
C280 O25 1.2149 . ?
C281 C283 1.5093 . ?
C281 N17 1.3798 . ?
C281 O26 1.2215 . ?
C282 C283 1.5330 . ?
C282 C287 1.5673 . ?
C283 C284 1.5635 . ?
C284 C285 1.5212 . ?
C284 C289 1.5692 . ?
C285 C286 1.3198 . ?
C286 C287 1.5374 . ?
C287 C288 1.5592 . ?
C288 C289 1.5336 . ?
C288 C291 1.5383 . ?
C289 C290 1.5100 . ?
C290 N18 1.3738 . ?
C290 O27 1.2178 . ?
C291 N18 1.3853 . ?
C291 O28 1.2139 . ?
C292 C293 1.5333 . ?
C292 C294 1.5451 . ?
C292 N18 1.4798 . ?
C293 O17 1.2567 . ?
C293 O18 1.2742 . ?
C294 C295 1.5775 . ?
C294 C296 1.5597 . ?
C294 C297 1.5170 . ?
C298 C299 1.4121 . ?
C298 O34 1.4498 . ?
C300 C301 1.4927 . ?
C300 O33 1.4132 . ?
O1 Cu1 1.9888 . ?
O2 Cu2 1.9159 . ?
O3 Cu2 1.9516 . ?
O4 Cu1 1.9473 . ?
O5 Cu1 1.9654 . ?
O6 Cu2 1.9416 . ?
O7 Cu1 1.9738 . ?
O8 Cu2 1.9412 . ?
O13 Cu4 1.9611 . ?
O14 Cu3 1.9489 . ?
O15 Cu4 1.9745 . ?
O16 Cu3 1.9601 . ?
O17 Cu4 1.9539 . ?
O18 Cu3 1.9566 . ?
O19 Cu4 1.9633 . ?
O20 Cu3 1.9264 . ?
O33 Cu1 2.1212 . ?
O34 Cu4 2.1194 . ?
Cu1 Cu2 2.5694 . ?
Cu3 Cu4 2.5670 . ?
C1 C2 1.5122 . ?
C1 O99 1.2819 . ?
C1 O100 1.2141 . ?
C2 C3 1.5863 . ?
C2 N4 1.4604 . ?
C3 C4 1.5687 . ?
C3 C5 1.5286 . ?
C3 C6 1.5525 . ?
C7 C10 1.5355 . ?
C7 N4 1.3948 . ?
C7 O86 1.1904 . ?
C8 C9 1.5251 . ?
C8 N4 1.3995 . ?
C8 O85 1.2028 . ?
C9 C10 1.5484 . ?
C9 C13 1.5484 . ?
C10 C11 1.5514 . ?
C11 C12 1.4984 . ?
C11 C16 1.5339 . ?
C12 C14 1.3432 . ?
C13 C14 1.5214 . ?
C13 C15 1.5547 . ?
C15 C16 1.5354 . ?
C15 C18 1.5134 . ?
C16 C17 1.5159 . ?
C17 N3 1.4005 . ?
C17 O83 1.2129 . ?
C18 N3 1.3954 . ?
C18 O84 1.2080 . ?
C19 C20 1.5765 . ?
C19 C24 1.5263 . ?
C19 N3 1.4775 . ?
C20 C21 1.5254 . ?
C20 C22 1.5536 . ?
C20 C23 1.5716 . ?
C24 O93 1.2603 . ?
C24 O94 1.2574 . ?
C25 C26 1.5514 . ?
C25 O91 1.2746 . ?
C25 O92 1.2240 . ?
C26 C27 1.5286 . ?
C26 N2 1.4705 . ?
C27 C28 1.5050 . ?
C27 C29 1.5723 . ?
C27 C30 1.5322 . ?
C31 C34 1.5214 . ?
C31 N2 1.3765 . ?
C31 O90 1.2394 . ?
C32 C33 1.5053 . ?
C32 N2 1.3686 . ?
C32 O89 1.2469 . ?
C33 C34 1.5696 . ?
C33 C38 1.5434 . ?
C34 C35 1.5353 . ?
C35 C36 1.5211 . ?
C35 C40 1.5545 . ?
C36 C37 1.3339 . ?
C37 C38 1.5038 . ?
C38 C39 1.5360 . ?
C39 C40 1.5365 . ?
C39 C42 1.5458 . ?
C40 C41 1.5343 . ?
C41 N1 1.3737 . ?
C41 O88 1.2135 . ?
C42 N1 1.3940 . ?
C42 O87 1.1887 . ?
C43 C44 1.5589 . ?
C43 C48 1.5460 . ?
C43 N1 1.4840 . ?
C44 C45 1.5732 . ?
C44 C46 1.5444 . ?
C44 C47 1.5331 . ?
C48 O97 1.2678 . ?
C48 O98 1.2533 . ?
C49 C50 1.5290 . ?
C49 O75 1.2854 . ?
C49 O76 1.2667 . ?
C50 C51 1.5654 . ?
C50 N8 1.4990 . ?
C51 C52 1.5450 . ?
C51 C53 1.5295 . ?
C51 C54 1.4875 . ?
C55 C58 1.4892 . ?
C55 N8 1.3814 . ?
C55 O74 1.2149 . ?
C56 C57 1.5077 . ?
C56 N8 1.3735 . ?
C56 O73 1.2293 . ?
C57 C58 1.5206 . ?
C57 C62 1.5839 . ?
C58 C59 1.5604 . ?
C59 C60 1.4765 . ?
C59 C64 1.5491 . ?
C60 C61 1.3461 . ?
C61 C62 1.5115 . ?
C62 C63 1.5398 . ?
C63 C64 1.5530 . ?
C63 C66 1.5054 . ?
C64 C65 1.4903 . ?
C65 N7 1.4255 . ?
C65 O72 1.1909 . ?
C66 N7 1.3727 . ?
C66 O71 1.2084 . ?
C67 C68 1.5270 . ?
C67 C72 1.5183 . ?
C67 N7 1.4982 . ?
C68 C69 1.5750 . ?
C68 C70 1.5296 . ?
C68 C71 1.5512 . ?
C72 O69 1.2897 . ?
C72 O70 1.2756 . ?
C73 C74 1.5479 . ?
C73 O95 1.2448 . ?
C73 O96 1.2847 . ?
C74 C75 1.5580 . ?
C74 N6 1.4565 . ?
C75 C76 1.5296 . ?
C75 C77 1.5368 . ?
C75 C78 1.5358 . ?
C79 C82 1.5226 . ?
C79 N6 1.3955 . ?
C79 O82 1.2214 . ?
C80 C81 1.5240 . ?
C80 N6 1.3922 . ?
C80 O81 1.1916 . ?
C81 C82 1.5292 . ?
C81 C86 1.5467 . ?
C82 C83 1.5559 . ?
C83 C84 1.5225 . ?
C83 C88 1.4906 . ?
C84 C85 1.3283 . ?
C85 C86 1.5071 . ?
C86 C87 1.5764 . ?
C87 C88 1.5543 . ?
C87 C90 1.5203 . ?
C88 C89 1.5374 . ?
C89 N5 1.3967 . ?
C89 O79 1.1669 . ?
C90 N5 1.3713 . ?
C90 O80 1.2194 . ?
C91 C92 1.5526 . ?
C91 C96 1.5337 . ?
C91 N5 1.4843 . ?
C92 C93 1.5681 . ?
C92 C94 1.5344 . ?
C92 C95 1.5171 . ?
C96 O77 1.2568 . ?
C96 O78 1.2637 . ?
C97 C98A 1.4401 . ?
C97 C98B 1.5200 . ?
C97 O102 1.3940 . ?
C99 C100 1.5369 . ?
C99 O101 1.4501 . ?
O69 Cu9 1.9587 . ?
O70 Cu10 1.9415 . ?
O75 Cu11 1.9463 . ?
O76 Cu12 1.9361 . ?
O77 Cu12 1.9831 . ?
O78 Cu11 1.9404 . ?
O91 Cu9 1.9722 . ?
O92 Cu10 1.9271 . ?
O93 Cu9 1.9630 . ?
O94 Cu10 1.9398 . ?
O95 Cu9 1.9640 . ?
O96 Cu10 1.9194 . ?
O97 Cu12 1.9702 . ?
O98 Cu11 1.9389 . ?
O99 Cu11 1.9476 . ?
O100 Cu12 1.9505 . ?
O101 Cu12 2.1415 . ?
O102 Cu9 2.1311 . ?
Cu9 Cu10 2.5658 . ?
Cu11 Cu12 2.5652 . ?

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
O51 C101 C102 119.6 . . ?
O52 C101 C102 115.7 . . ?
O52 C101 O51 124.7 . . ?
C103 C102 C101 119.6 . . ?
N10 C102 C101 106.6 . . ?
N10 C102 C103 115.0 . . ?
C102 C103 C104 109.5 . . ?
C102 C103 C105 114.2 . . ?
C102 C103 C106 107.4 . . ?
C104 C103 C105 108.5 . . ?
C104 C103 C106 107.5 . . ?
C105 C103 C106 109.5 . . ?
N10 C107 C109 109.9 . . ?
O54 C107 C109 126.8 . . ?
O54 C107 N10 123.4 . . ?
N10 C108 C110 110.0 . . ?
O53 C108 C110 128.0 . . ?
O53 C108 N10 121.9 . . ?
C107 C109 C110 103.9 . . ?
C107 C109 C114 108.7 . . ?
C114 C109 C110 110.2 . . ?
C108 C110 C109 105.0 . . ?
C108 C110 C111 109.1 . . ?
C109 C110 C111 109.9 . . ?
C110 C111 C116 105.7 . . ?
C112 C111 C110 107.7 . . ?
C112 C111 C116 107.0 . . ?
C113 C112 C111 113.9 . . ?
C112 C113 C114 115.6 . . ?
C109 C114 C115 105.4 . . ?
C113 C114 C109 108.7 . . ?
C113 C114 C115 107.2 . . ?
C116 C115 C114 110.1 . . ?
C116 C115 C118 104.5 . . ?
C118 C115 C114 108.3 . . ?
C115 C116 C111 111.3 . . ?
C115 C116 C117 105.1 . . ?
C117 C116 C111 110.8 . . ?
N9 C117 C116 108.5 . . ?
O55 C117 C116 127.6 . . ?
O55 C117 N9 123.9 . . ?
N9 C118 C115 109.8 . . ?
O56 C118 C115 127.1 . . ?
O56 C118 N9 123.1 . . ?
C120 C119 C121 117.3 . . ?
N9 C119 C120 109.0 . . ?
N9 C119 C121 115.0 . . ?
O57 C120 C119 118.4 . . ?
O57 C120 O58 126.2 . . ?
O58 C120 C119 115.2 . . ?
C122 C121 C119 112.4 . . ?
C122 C121 C123 111.1 . . ?
C122 C121 C124 109.6 . . ?
C123 C121 C119 106.5 . . ?
C123 C121 C124 108.3 . . ?
C124 C121 C119 108.7 . . ?
O43 C125 C126 119.1 . . ?
O43 C125 O44 125.4 . . ?
O44 C125 C126 115.4 . . ?
C127 C126 C125 117.3 . . ?
N12 C126 C125 107.3 . . ?
N12 C126 C127 115.0 . . ?
C126 C127 C128 108.5 . . ?
C129 C127 C126 107.1 . . ?
C129 C127 C128 107.8 . . ?
C130 C127 C126 113.3 . . ?
C130 C127 C128 112.1 . . ?
C130 C127 C129 107.8 . . ?
N12 C131 C134 107.8 . . ?
O46 C131 C134 127.6 . . ?
O46 C131 N12 124.5 . . ?
N12 C132 C133 109.0 . . ?
O45 C132 C133 128.0 . . ?
O45 C132 N12 122.9 . . ?
C132 C133 C134 105.2 . . ?
C132 C133 C138 109.7 . . ?
C134 C133 C138 109.3 . . ?
C131 C134 C133 104.8 . . ?
C131 C134 C135 109.0 . . ?
C133 C134 C135 111.2 . . ?
C136 C135 C134 105.1 . . ?
C136 C135 C140 106.6 . . ?
C140 C135 C134 107.1 . . ?
C137 C136 C135 115.8 . . ?
C136 C137 C138 114.7 . . ?
C137 C138 C133 107.5 . . ?
C137 C138 C139 108.2 . . ?
C139 C138 C133 105.9 . . ?
C138 C139 C140 110.3 . . ?
C138 C139 C141 107.2 . . ?
C140 C139 C141 103.2 . . ?
C139 C140 C135 110.9 . . ?
C142 C140 C135 110.3 . . ?
C142 C140 C139 106.1 . . ?
N11 C141 C139 108.8 . . ?
O47 C141 C139 126.1 . . ?
O47 C141 N11 125.0 . . ?
N11 C142 C140 109.2 . . ?
O48 C142 C140 127.2 . . ?
O48 C142 N11 123.5 . . ?
C145 C143 C148 119.3 . . ?
N11 C143 C145 114.2 . . ?
N11 C143 C148 107.4 . . ?
C143 C145 C147 107.5 . . ?
C144 C145 C143 113.4 . . ?
C144 C145 C147 108.6 . . ?
C146 C145 C143 109.7 . . ?
C146 C145 C144 109.7 . . ?
C146 C145 C147 107.8 . . ?
O49 C148 C143 118.8 . . ?
O49 C148 O50 126.1 . . ?
O50 C148 C143 114.9 . . ?
O65 C149 C150 120.1 . . ?
O65 C149 O66 126.9 . . ?
O66 C149 C150 112.9 . . ?
C149 C150 C152 119.1 . . ?
N15 C150 C149 108.0 . . ?
N15 C150 C152 113.6 . . ?
C151 C152 C150 112.6 . . ?
C151 C152 C154 112.6 . . ?
C153 C152 C150 106.9 . . ?
C153 C152 C151 112.4 . . ?
C153 C152 C154 104.4 . . ?
C154 C152 C150 107.4 . . ?
N15 C155 C158 110.1 . . ?
O64 C155 C158 125.0 . . ?
O64 C155 N15 125.0 . . ?
N15 C156 C157 107.8 . . ?
O63 C156 C157 128.1 . . ?
O63 C156 N15 124.2 . . ?
C156 C157 C158 105.6 . . ?
C156 C157 C162 109.2 . . ?
C162 C157 C158 108.3 . . ?
C155 C158 C157 103.0 . . ?
C159 C158 C155 109.7 . . ?
C159 C158 C157 111.0 . . ?
C158 C159 C164 105.9 . . ?
C160 C159 C158 107.2 . . ?
C160 C159 C164 107.1 . . ?
C161 C160 C159 115.8 . . ?
C160 C161 C162 114.0 . . ?
C161 C162 C157 109.0 . . ?
C161 C162 C163 107.2 . . ?
C163 C162 C157 106.7 . . ?
C162 C163 C164 109.7 . . ?
C166 C163 C162 110.9 . . ?
C166 C163 C164 105.5 . . ?
C159 C164 C165 111.0 . . ?
C163 C164 C159 110.8 . . ?
C163 C164 C165 103.8 . . ?
N16 C165 C164 108.8 . . ?
O62 C165 C164 125.7 . . ?
O62 C165 N16 125.5 . . ?
N16 C166 C163 108.5 . . ?
O61 C166 C163 128.5 . . ?
O61 C166 N16 122.8 . . ?
C172 C167 C168 117.8 . . ?
N16 C167 C168 114.2 . . ?
N16 C167 C172 107.3 . . ?
C169 C168 C167 107.6 . . ?
C169 C168 C170 112.6 . . ?
C169 C168 C171 107.2 . . ?
C170 C168 C167 112.3 . . ?
C171 C168 C167 108.5 . . ?
C171 C168 C170 108.4 . . ?
O59 C172 C167 120.7 . . ?
O59 C172 O60 124.1 . . ?
O60 C172 C167 115.2 . . ?
O41 C173 C174 118.4 . . ?
O42 C173 C174 115.9 . . ?
O42 C173 O41 125.7 . . ?
C173 C174 C175 118.3 . . ?
N13 C174 C173 107.6 . . ?
N13 C174 C175 112.2 . . ?
C176 C175 C174 106.2 . . ?
C177 C175 C174 114.7 . . ?
C177 C175 C176 107.7 . . ?
C178 C175 C174 108.6 . . ?
C178 C175 C176 111.0 . . ?
C178 C175 C177 108.6 . . ?
N13 C179 C181 109.2 . . ?
O40 C179 C181 125.2 . . ?
O40 C179 N13 125.6 . . ?
N13 C180 C182 109.4 . . ?
O39 C180 C182 126.6 . . ?
O39 C180 N13 123.9 . . ?
C179 C181 C182 103.7 . . ?
C179 C181 C186 108.7 . . ?
C186 C181 C182 110.3 . . ?
C180 C182 C181 104.3 . . ?
C180 C182 C183 113.8 . . ?
C183 C182 C181 108.9 . . ?
C182 C183 C189 107.1 . . ?
C184 C183 C182 109.8 . . ?
C184 C183 C189 105.3 . . ?
C185 C184 C183 114.1 . . ?
C184 C185 C186 114.1 . . ?
C185 C186 C181 107.3 . . ?
C185 C186 C188 109.7 . . ?
C188 C186 C181 108.0 . . ?
C186 C188 C189 109.0 . . ?
C191 C188 C186 111.1 . . ?
C191 C188 C189 104.3 . . ?
C188 C189 C183 109.6 . . ?
C190 C189 C183 109.7 . . ?
C190 C189 C188 104.9 . . ?
N14 C190 C189 109.1 . . ?
O37 C190 C189 126.3 . . ?
O37 C190 N14 124.6 . . ?
N14 C191 C188 110.2 . . ?
O38 C191 C188 126.9 . . ?
O38 C191 N14 122.7 . . ?
C197 C192 C193 117.1 . . ?
N14 C192 C193 114.0 . . ?
N14 C192 C197 107.2 . . ?
C192 C193 C194 108.5 . . ?
C195 C193 C192 112.6 . . ?
C195 C193 C194 109.8 . . ?
C196 C193 C192 107.5 . . ?
C196 C193 C194 110.2 . . ?
C196 C193 C195 108.2 . . ?
O35 C197 C192 121.2 . . ?
O35 C197 O36 124.8 . . ?
O36 C197 C192 113.5 . . ?
O67 C198 C201 101.4 . . ?
O68 C199 C200 110.8 . . ?
C117 N9 C119 121.1 . . ?
C118 N9 C117 111.8 . . ?
C118 N9 C119 125.9 . . ?
C107 N10 C102 121.4 . . ?
C108 N10 C102 126.4 . . ?
C108 N10 C107 110.7 . . ?
C141 N11 C142 112.3 . . ?
C141 N11 C143 123.6 . . ?
C142 N11 C143 123.3 . . ?
C131 N12 C126 124.8 . . ?
C132 N12 C126 122.0 . . ?
C132 N12 C131 112.9 . . ?
C179 N13 C174 125.3 . . ?
C179 N13 C180 112.6 . . ?
C180 N13 C174 121.0 . . ?
C190 N14 C191 111.1 . . ?
C190 N14 C192 125.9 . . ?
C191 N14 C192 120.7 . . ?
C155 N15 C150 126.5 . . ?
C155 N15 C156 113.2 . . ?
C156 N15 C150 118.7 . . ?
C165 N16 C166 113.3 . . ?
C165 N16 C167 122.1 . . ?
C166 N16 C167 124.1 . . ?
C197 O35 Cu5 125.1 . . ?
C197 O36 Cu6 119.2 . . ?
C173 O41 Cu8 122.5 . . ?
C173 O42 Cu7 121.3 . . ?
C125 O43 Cu8 123.4 . . ?
C125 O44 Cu7 120.4 . . ?
C148 O49 Cu5 126.3 . . ?
C148 O50 Cu6 117.2 . . ?
C101 O51 Cu5 123.6 . . ?
C101 O52 Cu6 121.5 . . ?
C120 O57 Cu8 124.3 . . ?
C120 O58 Cu7 118.4 . . ?
C172 O59 Cu8 123.4 . . ?
C172 O60 Cu7 122.1 . . ?
C149 O65 Cu5 121.6 . . ?
C149 O66 Cu6 120.9 . . ?
C198 O67 Cu5 127.2 . . ?
C199 O68 Cu8 125.6 . . ?
O35 Cu5 O49 89.0 . . ?
O35 Cu5 O51 166.8 . . ?
O35 Cu5 O65 89.3 . . ?
O35 Cu5 O67 95.7 . . ?
O35 Cu5 Cu6 83.0 . . ?
O49 Cu5 O65 165.0 . . ?
O49 Cu5 O67 94.2 . . ?
O49 Cu5 Cu6 80.9 . . ?
O51 Cu5 O49 88.4 . . ?
O51 Cu5 O65 89.8 . . ?
O51 Cu5 O67 97.4 . . ?
O51 Cu5 Cu6 83.8 . . ?
O65 Cu5 O67 100.9 . . ?
O65 Cu5 Cu6 84.1 . . ?
O67 Cu5 Cu6 174.9 . . ?
O36 Cu6 O50 89.0 . . ?
O36 Cu6 O52 174.0 . . ?
O36 Cu6 Cu5 87.9 . . ?
O50 Cu6 O52 89.1 . . ?
O50 Cu6 Cu5 89.6 . . ?
O52 Cu6 Cu5 86.4 . . ?
O66 Cu6 O36 90.4 . . ?
O66 Cu6 O50 175.8 . . ?
O66 Cu6 O52 91.1 . . ?
O66 Cu6 Cu5 86.3 . . ?
O42 Cu7 Cu8 85.0 . . ?
O44 Cu7 O42 89.3 . . ?
O44 Cu7 O58 89.5 . . ?
O44 Cu7 Cu8 87.5 . . ?
O58 Cu7 O42 172.3 . . ?
O58 Cu7 Cu8 87.3 . . ?
O60 Cu7 O42 91.6 . . ?
O60 Cu7 O44 174.0 . . ?
O60 Cu7 O58 88.8 . . ?
O60 Cu7 Cu8 86.7 . . ?
O41 Cu8 O43 89.5 . . ?
O41 Cu8 O57 167.9 . . ?
O41 Cu8 O59 88.6 . . ?
O41 Cu8 O68 99.4 . . ?
O41 Cu8 Cu7 84.6 . . ?
O43 Cu8 O68 95.1 . . ?
O43 Cu8 Cu7 82.8 . . ?
O57 Cu8 O43 89.7 . . ?
O57 Cu8 O59 89.4 . . ?
O57 Cu8 O68 92.7 . . ?
O57 Cu8 Cu7 83.3 . . ?
O59 Cu8 O43 166.2 . . ?
O59 Cu8 O68 98.7 . . ?
O59 Cu8 Cu7 83.4 . . ?
O68 Cu8 Cu7 175.5 . . ?
O19 C202 C203 117.1 . . ?
O20 C202 C203 116.5 . . ?
O20 C202 O19 126.2 . . ?
C204 C203 C202 122.1 . . ?
N23 C203 C202 106.5 . . ?
N23 C203 C204 115.0 . . ?
C203 C204 C205 109.6 . . ?
C203 C204 C206 110.2 . . ?
C203 C204 C207 112.4 . . ?
C205 C204 C207 108.0 . . ?
C206 C204 C205 108.1 . . ?
C206 C204 C207 108.3 . . ?
N23 C208 C210 109.9 . . ?
O22 C208 C210 126.6 . . ?
O22 C208 N23 123.5 . . ?
N23 C209 C211 109.7 . . ?
O21 C209 C211 127.0 . . ?
O21 C209 N23 123.3 . . ?
C208 C210 C211 104.0 . . ?
C208 C210 C215 110.1 . . ?
C215 C210 C211 109.7 . . ?
C209 C211 C210 104.7 . . ?
C209 C211 C212 110.5 . . ?
C210 C211 C212 110.1 . . ?
C213 C212 C211 106.0 . . ?
C213 C212 C217 106.8 . . ?
C217 C212 C211 107.3 . . ?
C214 C213 C212 115.0 . . ?
C213 C214 C215 115.2 . . ?
C210 C215 C216 107.5 . . ?
C214 C215 C210 108.2 . . ?
C214 C215 C216 106.9 . . ?
C217 C216 C215 109.4 . . ?
C219 C216 C215 109.3 . . ?
C219 C216 C217 104.1 . . ?
C216 C217 C212 110.9 . . ?
C218 C217 C212 110.6 . . ?
C218 C217 C216 104.9 . . ?
N24 C218 C217 109.6 . . ?
O23 C218 C217 127.0 . . ?
O23 C218 N24 123.4 . . ?
N24 C219 C216 108.7 . . ?
O24 C219 C216 125.3 . . ?
O24 C219 N24 126.0 . . ?
C225 C220 C222 118.8 . . ?
N24 C220 C222 113.8 . . ?
N24 C220 C225 107.9 . . ?
C220 C222 C223 107.4 . . ?
C221 C222 C220 113.9 . . ?
C221 C222 C223 107.3 . . ?
C221 C222 C224 111.3 . . ?
C224 C222 C220 108.0 . . ?
C224 C222 C223 108.7 . . ?
O7 C225 C220 119.7 . . ?
O8 C225 C220 115.1 . . ?
O8 C225 O7 125.2 . . ?
O5 C226 C227 118.9 . . ?
O6 C226 C227 114.3 . . ?
O6 C226 O5 126.6 . . ?
C228 C227 C226 119.8 . . ?
N21 C227 C226 106.4 . . ?
N21 C227 C228 113.1 . . ?
C227 C228 C230 106.7 . . ?
C227 C228 C231 108.4 . . ?
C229 C228 C227 113.7 . . ?
C229 C228 C230 110.7 . . ?
C229 C228 C231 109.3 . . ?
C231 C228 C230 107.8 . . ?
N21 C232 C235 108.8 . . ?
O9 C232 C235 126.0 . . ?
O9 C232 N21 125.1 . . ?
N21 C233 C234 109.0 . . ?
O10 C233 C234 125.7 . . ?
O10 C233 N21 125.4 . . ?
C233 C234 C235 103.6 . . ?
C239 C234 C233 111.1 . . ?
C239 C234 C235 110.5 . . ?
C232 C235 C234 104.7 . . ?
C232 C235 C236 110.4 . . ?
C234 C235 C236 109.0 . . ?
C237 C236 C235 106.7 . . ?
C237 C236 C240 108.9 . . ?
C240 C236 C235 106.5 . . ?
C238 C237 C236 114.7 . . ?
C237 C238 C239 116.1 . . ?
C234 C239 C241 105.8 . . ?
C238 C239 C234 108.0 . . ?
C238 C239 C241 105.9 . . ?
C241 C240 C236 108.6 . . ?
C243 C240 C236 110.7 . . ?
C243 C240 C241 105.4 . . ?
C240 C241 C239 112.0 . . ?
C242 C241 C239 108.7 . . ?
C242 C241 C240 104.3 . . ?
N22 C242 C241 108.9 . . ?
O11 C242 C241 126.9 . . ?
O11 C242 N22 124.1 . . ?
N22 C243 C240 108.9 . . ?
O12 C243 C240 127.5 . . ?
O12 C243 N22 123.5 . . ?
C245 C244 C249 120.0 . . ?
N22 C244 C245 113.0 . . ?
N22 C244 C249 106.0 . . ?
C244 C245 C248 113.2 . . ?
C246 C245 C244 107.5 . . ?
C246 C245 C248 109.3 . . ?
C247 C245 C244 109.5 . . ?
C247 C245 C246 107.1 . . ?
C247 C245 C248 110.1 . . ?
O13 C249 C244 119.1 . . ?
O14 C249 C244 115.3 . . ?
O14 C249 O13 125.4 . . ?
O15 C250 C251 119.5 . . ?
O15 C250 O16 127.3 . . ?
O16 C250 C251 113.1 . . ?
C252 C251 C250 118.0 . . ?
N19 C251 C250 107.2 . . ?
N19 C251 C252 115.2 . . ?
C251 C252 C253 109.2 . . ?
C251 C252 C254 113.6 . . ?
C251 C252 C255 108.1 . . ?
C253 C252 C254 108.7 . . ?
C255 C252 C253 109.2 . . ?
C255 C252 C254 107.9 . . ?
N19 C256 C258 109.2 . . ?
O32 C256 C258 126.5 . . ?
O32 C256 N19 124.2 . . ?
N19 C257 C259 109.3 . . ?
O31 C257 C259 128.5 . . ?
O31 C257 N19 122.2 . . ?
C256 C258 C263 108.7 . . ?
C259 C258 C256 104.3 . . ?
C259 C258 C263 108.5 . . ?
C257 C259 C258 106.1 . . ?
C257 C259 C260 110.7 . . ?
C258 C259 C260 110.4 . . ?
C259 C260 C265 108.6 . . ?
C261 C260 C259 107.8 . . ?
C261 C260 C265 106.1 . . ?
C262 C261 C260 114.2 . . ?
C261 C262 C263 114.4 . . ?
C262 C263 C258 108.6 . . ?
C262 C263 C264 108.3 . . ?
C264 C263 C258 107.3 . . ?
C265 C264 C263 109.3 . . ?
C265 C264 C267 104.5 . . ?
C267 C264 C263 110.5 . . ?
C264 C265 C260 109.7 . . ?
C266 C265 C260 110.2 . . ?
C266 C265 C264 105.7 . . ?
N20 C266 C265 109.6 . . ?
O30 C266 C265 127.0 . . ?
O30 C266 N20 123.4 . . ?
N20 C267 C264 107.8 . . ?
O29 C267 C264 127.2 . . ?
O29 C267 N20 124.9 . . ?
C273 C268 C269 118.6 . . ?
N20 C268 C269 114.7 . . ?
N20 C268 C273 107.5 . . ?
C270 C269 C268 113.8 . . ?
C270 C269 C271 107.0 . . ?
C271 C269 C268 108.1 . . ?
C272 C269 C268 107.6 . . ?
C272 C269 C270 109.8 . . ?
C272 C269 C271 110.5 . . ?
O1 C273 C268 120.5 . . ?
O1 C273 O2 124.6 . . ?
O2 C273 C268 114.9 . . ?
O3 C274 C275 115.1 . . ?
O4 C274 C275 120.1 . . ?
O4 C274 O3 124.7 . . ?
C274 C275 C276 118.0 . . ?
N17 C275 C274 108.6 . . ?
N17 C275 C276 114.2 . . ?
C275 C276 C277 112.4 . . ?
C275 C276 C278 109.7 . . ?
C275 C276 C279 109.2 . . ?
C277 C276 C278 110.2 . . ?
C279 C276 C277 109.1 . . ?
C279 C276 C278 106.1 . . ?
N17 C280 C282 109.0 . . ?
O25 C280 C282 127.4 . . ?
O25 C280 N17 123.6 . . ?
N17 C281 C283 108.8 . . ?
O26 C281 C283 127.0 . . ?
O26 C281 N17 124.0 . . ?
C280 C282 C283 104.1 . . ?
C280 C282 C287 109.2 . . ?
C283 C282 C287 110.4 . . ?
C281 C283 C282 105.4 . . ?
C281 C283 C284 109.9 . . ?
C282 C283 C284 110.0 . . ?
C283 C284 C289 107.0 . . ?
C285 C284 C283 108.6 . . ?
C285 C284 C289 105.9 . . ?
C286 C285 C284 114.9 . . ?
C285 C286 C287 115.3 . . ?
C286 C287 C282 106.0 . . ?
C286 C287 C288 107.5 . . ?
C288 C287 C282 106.5 . . ?
C289 C288 C287 110.8 . . ?
C289 C288 C291 103.3 . . ?
C291 C288 C287 109.4 . . ?
C288 C289 C284 109.6 . . ?
C290 C289 C284 108.0 . . ?
C290 C289 C288 105.2 . . ?
N18 C290 C289 109.7 . . ?
O27 C290 C289 127.0 . . ?
O27 C290 N18 123.2 . . ?
N18 C291 C288 109.4 . . ?
O28 C291 C288 124.8 . . ?
O28 C291 N18 125.8 . . ?
C293 C292 C294 118.0 . . ?
N18 C292 C293 107.6 . . ?
N18 C292 C294 112.6 . . ?
O17 C293 C292 119.4 . . ?
O17 C293 O18 126.4 . . ?
O18 C293 C292 114.2 . . ?
C292 C294 C295 106.5 . . ?
C292 C294 C296 108.0 . . ?
C296 C294 C295 106.9 . . ?
C297 C294 C292 114.6 . . ?
C297 C294 C295 110.4 . . ?
C297 C294 C296 110.1 . . ?
C299 C298 O34 109.1 . . ?
O33 C300 C301 111.1 . . ?
C280 N17 C275 124.4 . . ?
C281 N17 C275 122.4 . . ?
C281 N17 C280 112.3 . . ?
C290 N18 C291 112.0 . . ?
C290 N18 C292 126.3 . . ?
C291 N18 C292 120.9 . . ?
C256 N19 C251 125.5 . . ?
C256 N19 C257 110.9 . . ?
C257 N19 C251 122.3 . . ?
C266 N20 C267 112.1 . . ?
C266 N20 C268 125.2 . . ?
C267 N20 C268 121.4 . . ?
C232 N21 C227 124.7 . . ?
C233 N21 C227 120.2 . . ?
C233 N21 C232 113.3 . . ?
C242 N22 C244 125.2 . . ?
C243 N22 C242 112.0 . . ?
C243 N22 C244 122.0 . . ?
C208 N23 C203 123.1 . . ?
C208 N23 C209 111.4 . . ?
C209 N23 C203 123.7 . . ?
C218 N24 C219 112.5 . . ?
C218 N24 C220 122.3 . . ?
C219 N24 C220 124.1 . . ?
C273 O1 Cu1 122.9 . . ?
C273 O2 Cu2 122.3 . . ?
C274 O3 Cu2 118.6 . . ?
C274 O4 Cu1 126.4 . . ?
C226 O5 Cu1 119.3 . . ?
C226 O6 Cu2 123.6 . . ?
C225 O7 Cu1 126.6 . . ?
C225 O8 Cu2 117.4 . . ?
C249 O13 Cu4 122.0 . . ?
C249 O14 Cu3 121.7 . . ?
C250 O15 Cu4 124.5 . . ?
C250 O16 Cu3 117.8 . . ?
C293 O17 Cu4 124.2 . . ?
C293 O18 Cu3 118.3 . . ?
C202 O19 Cu4 121.3 . . ?
C202 O20 Cu3 121.9 . . ?
C300 O33 Cu1 127.7 . . ?
C298 O34 Cu4 125.9 . . ?
O1 Cu1 O33 99.7 . . ?
O1 Cu1 Cu2 83.3 . . ?
O4 Cu1 O1 88.9 . . ?
O4 Cu1 O5 168.5 . . ?
O4 Cu1 O7 88.6 . . ?
O4 Cu1 O33 94.0 . . ?
O4 Cu1 Cu2 82.1 . . ?
O5 Cu1 O1 89.2 . . ?
O5 Cu1 O7 90.0 . . ?
O5 Cu1 O33 97.5 . . ?
O5 Cu1 Cu2 86.4 . . ?
O7 Cu1 O1 163.8 . . ?
O7 Cu1 O33 96.5 . . ?
O7 Cu1 Cu2 80.5 . . ?
O33 Cu1 Cu2 175.1 . . ?
O2 Cu2 O3 89.5 . . ?
O2 Cu2 O6 91.1 . . ?
O2 Cu2 O8 176.9 . . ?
O2 Cu2 Cu1 86.7 . . ?
O3 Cu2 Cu1 88.1 . . ?
O6 Cu2 O3 172.0 . . ?
O6 Cu2 Cu1 84.0 . . ?
O8 Cu2 O3 89.7 . . ?
O8 Cu2 O6 89.3 . . ?
O8 Cu2 Cu1 90.2 . . ?
O14 Cu3 O16 90.0 . . ?
O14 Cu3 O18 173.7 . . ?
O14 Cu3 Cu4 86.0 . . ?
O16 Cu3 Cu4 88.3 . . ?
O18 Cu3 O16 88.3 . . ?
O18 Cu3 Cu4 87.8 . . ?
O20 Cu3 O14 89.8 . . ?
O20 Cu3 O16 174.8 . . ?
O20 Cu3 O18 91.3 . . ?
O20 Cu3 Cu4 86.5 . . ?
O13 Cu4 O15 90.5 . . ?
O13 Cu4 O19 89.1 . . ?
O13 Cu4 O34 96.1 . . ?
O13 Cu4 Cu3 84.5 . . ?
O15 Cu4 O34 96.4 . . ?
O15 Cu4 Cu3 82.1 . . ?
O17 Cu4 O13 167.6 . . ?
O17 Cu4 O15 87.3 . . ?
O17 Cu4 O19 90.1 . . ?
O17 Cu4 O34 96.2 . . ?
O17 Cu4 Cu3 83.1 . . ?
O19 Cu4 O15 166.2 . . ?
O19 Cu4 O34 97.3 . . ?
O19 Cu4 Cu3 84.2 . . ?
O34 Cu4 Cu3 178.4 . . ?
O99 C1 C2 114.8 . . ?
O100 C1 C2 121.5 . . ?
O100 C1 O99 123.7 . . ?
C1 C2 C3 117.4 . . ?
N4 C2 C1 108.6 . . ?
N4 C2 C3 113.2 . . ?
C4 C3 C2 106.5 . . ?
C5 C3 C2 113.7 . . ?
C5 C3 C4 110.9 . . ?
C5 C3 C6 108.9 . . ?
C6 C3 C2 108.0 . . ?
C6 C3 C4 108.7 . . ?
N4 C7 C10 108.8 . . ?
O86 C7 C10 125.9 . . ?
O86 C7 N4 125.2 . . ?
N4 C8 C9 109.1 . . ?
O85 C8 C9 126.9 . . ?
O85 C8 N4 124.0 . . ?
C8 C9 C10 104.8 . . ?
C8 C9 C13 112.7 . . ?
C10 C9 C13 109.9 . . ?
C7 C10 C9 104.4 . . ?
C7 C10 C11 108.4 . . ?
C9 C10 C11 109.6 . . ?
C12 C11 C10 106.8 . . ?
C12 C11 C16 110.1 . . ?
C16 C11 C10 106.6 . . ?
C14 C12 C11 115.2 . . ?
C9 C13 C15 107.2 . . ?
C14 C13 C9 108.0 . . ?
C14 C13 C15 105.6 . . ?
C12 C14 C13 113.8 . . ?
C16 C15 C13 111.3 . . ?
C18 C15 C13 109.9 . . ?
C18 C15 C16 106.3 . . ?
C11 C16 C15 108.9 . . ?
C17 C16 C11 109.0 . . ?
C17 C16 C15 103.9 . . ?
N3 C17 C16 109.2 . . ?
O83 C17 C16 127.0 . . ?
O83 C17 N3 123.7 . . ?
N3 C18 C15 107.9 . . ?
O84 C18 C15 127.5 . . ?
O84 C18 N3 124.5 . . ?
C24 C19 C20 119.5 . . ?
N3 C19 C20 112.2 . . ?
N3 C19 C24 107.7 . . ?
C21 C20 C19 113.2 . . ?
C21 C20 C22 112.2 . . ?
C21 C20 C23 108.3 . . ?
C22 C20 C19 107.9 . . ?
C22 C20 C23 107.9 . . ?
C23 C20 C19 107.2 . . ?
O93 C24 C19 121.7 . . ?
O94 C24 C19 113.2 . . ?
O94 C24 O93 125.0 . . ?
O91 C25 C26 117.6 . . ?
O92 C25 C26 115.3 . . ?
O92 C25 O91 127.1 . . ?
C27 C26 C25 120.8 . . ?
N2 C26 C25 107.1 . . ?
N2 C26 C27 114.9 . . ?
C26 C27 C29 108.0 . . ?
C26 C27 C30 109.2 . . ?
C28 C27 C26 112.3 . . ?
C28 C27 C29 109.8 . . ?
C28 C27 C30 109.8 . . ?
C30 C27 C29 107.8 . . ?
N2 C31 C34 109.9 . . ?
O90 C31 C34 126.2 . . ?
O90 C31 N2 123.9 . . ?
N2 C32 C33 111.4 . . ?
O89 C32 C33 125.2 . . ?
O89 C32 N2 123.2 . . ?
C32 C33 C34 103.1 . . ?
C32 C33 C38 110.9 . . ?
C38 C33 C34 109.1 . . ?
C31 C34 C33 103.6 . . ?
C31 C34 C35 110.0 . . ?
C35 C34 C33 109.6 . . ?
C34 C35 C40 108.2 . . ?
C36 C35 C34 106.9 . . ?
C36 C35 C40 107.9 . . ?
C37 C36 C35 114.5 . . ?
C36 C37 C38 114.6 . . ?
C37 C38 C33 109.1 . . ?
C37 C38 C39 107.5 . . ?
C39 C38 C33 105.6 . . ?
C38 C39 C40 111.6 . . ?
C38 C39 C42 108.3 . . ?
C40 C39 C42 104.5 . . ?
C39 C40 C35 108.3 . . ?
C41 C40 C35 111.4 . . ?
C41 C40 C39 104.9 . . ?
N1 C41 C40 108.7 . . ?
O88 C41 C40 127.0 . . ?
O88 C41 N1 124.4 . . ?
N1 C42 C39 107.8 . . ?
O87 C42 C39 127.1 . . ?
O87 C42 N1 125.1 . . ?
C48 C43 C44 117.6 . . ?
N1 C43 C44 114.0 . . ?
N1 C43 C48 107.5 . . ?
C43 C44 C45 107.8 . . ?
C46 C44 C43 105.7 . . ?
C46 C44 C45 109.2 . . ?
C47 C44 C43 114.6 . . ?
C47 C44 C45 108.2 . . ?
C47 C44 C46 111.3 . . ?
O97 C48 C43 117.6 . . ?
O98 C48 C43 115.3 . . ?
O98 C48 O97 127.0 . . ?
O75 C49 C50 115.7 . . ?
O76 C49 C50 118.4 . . ?
O76 C49 O75 125.7 . . ?
C49 C50 C51 118.2 . . ?
N8 C50 C49 107.1 . . ?
N8 C50 C51 114.1 . . ?
C52 C51 C50 113.3 . . ?
C53 C51 C50 107.0 . . ?
C53 C51 C52 108.4 . . ?
C54 C51 C50 108.5 . . ?
C54 C51 C52 108.5 . . ?
C54 C51 C53 111.1 . . ?
N8 C55 C58 108.2 . . ?
O74 C55 C58 126.9 . . ?
O74 C55 N8 124.8 . . ?
N8 C56 C57 108.4 . . ?
O73 C56 C57 127.9 . . ?
O73 C56 N8 123.6 . . ?
C56 C57 C58 104.4 . . ?
C56 C57 C62 112.0 . . ?
C58 C57 C62 110.5 . . ?
C55 C58 C57 105.5 . . ?
C55 C58 C59 109.1 . . ?
C57 C58 C59 109.4 . . ?
C60 C59 C58 107.6 . . ?
C60 C59 C64 109.1 . . ?
C64 C59 C58 107.2 . . ?
C61 C60 C59 115.5 . . ?
C60 C61 C62 113.8 . . ?
C61 C62 C57 107.4 . . ?
C61 C62 C63 106.7 . . ?
C63 C62 C57 106.6 . . ?
C62 C63 C64 110.8 . . ?
C66 C63 C62 110.2 . . ?
C66 C63 C64 104.3 . . ?
C59 C64 C63 108.5 . . ?
C65 C64 C59 112.2 . . ?
C65 C64 C63 105.7 . . ?
N7 C65 C64 107.7 . . ?
O72 C65 C64 127.4 . . ?
O72 C65 N7 124.4 . . ?
N7 C66 C63 109.2 . . ?
O71 C66 C63 127.4 . . ?
O71 C66 N7 123.3 . . ?
C72 C67 C68 119.6 . . ?
N7 C67 C68 114.3 . . ?
N7 C67 C72 105.2 . . ?
C67 C68 C69 107.4 . . ?
C67 C68 C70 114.3 . . ?
C67 C68 C71 107.0 . . ?
C70 C68 C69 109.3 . . ?
C70 C68 C71 111.3 . . ?
C71 C68 C69 107.1 . . ?
O69 C72 C67 119.2 . . ?
O70 C72 C67 116.4 . . ?
O70 C72 O69 124.2 . . ?
O95 C73 C74 121.5 . . ?
O95 C73 O96 124.4 . . ?
O96 C73 C74 113.9 . . ?
C73 C74 C75 117.6 . . ?
N6 C74 C73 106.8 . . ?
N6 C74 C75 116.0 . . ?
C76 C75 C74 111.6 . . ?
C76 C75 C77 111.6 . . ?
C76 C75 C78 110.0 . . ?
C77 C75 C74 109.5 . . ?
C78 C75 C74 106.4 . . ?
C78 C75 C77 107.5 . . ?
N6 C79 C82 108.6 . . ?
O82 C79 C82 127.5 . . ?
O82 C79 N6 123.9 . . ?
N6 C80 C81 108.6 . . ?
O81 C80 C81 126.0 . . ?
O81 C80 N6 125.5 . . ?
C80 C81 C82 104.9 . . ?
C80 C81 C86 108.4 . . ?
C82 C81 C86 109.5 . . ?
C79 C82 C81 105.0 . . ?
C79 C82 C83 110.3 . . ?
C81 C82 C83 110.0 . . ?
C84 C83 C82 108.2 . . ?
C88 C83 C82 107.6 . . ?
C88 C83 C84 107.9 . . ?
C85 C84 C83 113.1 . . ?
C84 C85 C86 115.7 . . ?
C81 C86 C87 107.2 . . ?
C85 C86 C81 107.5 . . ?
C85 C86 C87 107.4 . . ?
C88 C87 C86 107.8 . . ?
C90 C87 C86 112.2 . . ?
C90 C87 C88 104.2 . . ?
C83 C88 C87 111.3 . . ?
C83 C88 C89 109.8 . . ?
C89 C88 C87 105.1 . . ?
N5 C89 C88 106.8 . . ?
O79 C89 C88 127.1 . . ?
O79 C89 N5 126.0 . . ?
N5 C90 C87 109.0 . . ?
O80 C90 C87 126.7 . . ?
O80 C90 N5 124.2 . . ?
C96 C91 C92 118.7 . . ?
N5 C91 C92 113.7 . . ?
N5 C91 C96 108.1 . . ?
C91 C92 C93 107.0 . . ?
C94 C92 C91 110.0 . . ?
C94 C92 C93 107.1 . . ?
C95 C92 C91 114.5 . . ?
C95 C92 C93 109.1 . . ?
C95 C92 C94 108.9 . . ?
O77 C96 C91 118.7 . . ?
O77 C96 O78 126.7 . . ?
O78 C96 C91 114.6 . . ?
O102 C97 C98A 103.1 . . ?
O102 C97 C98B 122.7 . . ?
O101 C99 C100 108.4 . . ?
C41 N1 C42 113.9 . . ?
C41 N1 C43 121.5 . . ?
C42 N1 C43 123.6 . . ?
C31 N2 C26 125.5 . . ?
C32 N2 C26 122.1 . . ?
C32 N2 C31 111.7 . . ?
C17 N3 C19 121.5 . . ?
C18 N3 C17 112.4 . . ?
C18 N3 C19 124.6 . . ?
C7 N4 C2 125.7 . . ?
C7 N4 C8 112.4 . . ?
C8 N4 C2 120.6 . . ?
C89 N5 C91 123.0 . . ?
C90 N5 C89 114.7 . . ?
C90 N5 C91 121.6 . . ?
C79 N6 C74 121.1 . . ?
C80 N6 C74 125.0 . . ?
C80 N6 C79 112.4 . . ?
C65 N7 C67 120.1 . . ?
C66 N7 C65 112.8 . . ?
C66 N7 C67 126.1 . . ?
C55 N8 C50 125.0 . . ?
C56 N8 C50 121.3 . . ?
C56 N8 C55 113.0 . . ?
C72 O69 Cu9 124.5 . . ?
C72 O70 Cu10 120.0 . . ?
C49 O75 Cu11 119.1 . . ?
C49 O76 Cu12 122.9 . . ?
C96 O77 Cu12 122.3 . . ?
C96 O78 Cu11 119.7 . . ?
C25 O91 Cu9 122.0 . . ?
C25 O92 Cu10 120.5 . . ?
C24 O93 Cu9 122.4 . . ?
C24 O94 Cu10 122.2 . . ?
C73 O95 Cu9 125.8 . . ?
C73 O96 Cu10 119.3 . . ?
C48 O97 Cu12 123.7 . . ?
C48 O98 Cu11 117.6 . . ?
C1 O99 Cu11 120.0 . . ?
C1 O100 Cu12 126.8 . . ?
C99 O101 Cu12 120.4 . . ?
C97 O102 Cu9 125.3 . . ?
O69 Cu9 O91 90.4 . . ?
O69 Cu9 O93 167.4 . . ?
O69 Cu9 O95 87.6 . . ?
O69 Cu9 O102 93.5 . . ?
O69 Cu9 Cu10 83.1 . . ?
O91 Cu9 O102 96.6 . . ?
O91 Cu9 Cu10 82.9 . . ?
O93 Cu9 O91 88.6 . . ?
O93 Cu9 O95 90.1 . . ?
O93 Cu9 O102 99.1 . . ?
O93 Cu9 Cu10 84.4 . . ?
O95 Cu9 O91 164.7 . . ?
O95 Cu9 O102 98.6 . . ?
O95 Cu9 Cu10 81.8 . . ?
O102 Cu9 Cu10 176.5 . . ?
O70 Cu10 Cu9 88.1 . . ?
O92 Cu10 O70 90.7 . . ?
O92 Cu10 O94 89.9 . . ?
O92 Cu10 Cu9 87.4 . . ?
O94 Cu10 O70 173.8 . . ?
O94 Cu10 Cu9 85.7 . . ?
O96 Cu10 O70 89.5 . . ?
O96 Cu10 O92 175.9 . . ?
O96 Cu10 O94 89.4 . . ?
O96 Cu10 Cu9 88.6 . . ?
O75 Cu11 O99 173.8 . . ?
O75 Cu11 Cu12 87.0 . . ?
O78 Cu11 O75 90.7 . . ?
O78 Cu11 O99 89.3 . . ?
O78 Cu11 Cu12 87.4 . . ?
O98 Cu11 O75 89.6 . . ?
O98 Cu11 O78 176.4 . . ?
O98 Cu11 O99 90.1 . . ?
O98 Cu11 Cu12 89.0 . . ?
O99 Cu11 Cu12 86.9 . . ?
O76 Cu12 O77 89.5 . . ?
O76 Cu12 O97 88.3 . . ?
O76 Cu12 O100 166.2 . . ?
O76 Cu12 O101 96.2 . . ?
O76 Cu12 Cu11 84.0 . . ?
O77 Cu12 O101 100.2 . . ?
O77 Cu12 Cu11 83.2 . . ?
O97 Cu12 O77 164.8 . . ?
O97 Cu12 O101 94.9 . . ?
O97 Cu12 Cu11 81.6 . . ?
O100 Cu12 O77 87.1 . . ?
O100 Cu12 O97 91.4 . . ?
O100 Cu12 O101 97.6 . . ?
O100 Cu12 Cu11 82.3 . . ?
O101 Cu12 Cu11 176.6 . . ?

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
C101 C102 C103 C104 62.0 . . . . ?
C101 C102 C103 C105 -59.9 . . . . ?
C101 C102 C103 C106 178.5 . . . . ?
C101 C102 N10 C107 -115.2 . . . . ?
C101 C102 N10 C108 49.8 . . . . ?
C102 C101 O51 Cu5 -178.7 . . . . ?
C102 C101 O52 Cu6 179.5 . . . . ?
C103 C102 N10 C107 109.7 . . . . ?
C103 C102 N10 C108 -85.4 . . . . ?
C107 C109 C110 C108 -1.6 . . . . ?
C107 C109 C110 C111 -118.8 . . . . ?
C107 C109 C114 C113 61.1 . . . . ?
C107 C109 C114 C115 175.8 . . . . ?
C108 C110 C111 C112 -59.0 . . . . ?
C108 C110 C111 C116 -173.1 . . . . ?
C109 C107 N10 C102 173.7 . . . . ?
C109 C107 N10 C108 6.5 . . . . ?
C109 C110 C111 C112 55.6 . . . . ?
C109 C110 C111 C116 -58.4 . . . . ?
C109 C114 C115 C116 -61.2 . . . . ?
C109 C114 C115 C118 -174.9 . . . . ?
C110 C108 N10 C102 -174.0 . . . . ?
C110 C108 N10 C107 -7.6 . . . . ?
C110 C109 C114 C113 -52.2 . . . . ?
C110 C109 C114 C115 62.5 . . . . ?
C110 C111 C112 C113 -56.0 . . . . ?
C110 C111 C116 C115 60.6 . . . . ?
C110 C111 C116 C117 177.1 . . . . ?
C111 C112 C113 C114 -1.0 . . . . ?
C111 C116 C117 N9 -119.0 . . . . ?
C111 C116 C117 O55 57.4 . . . . ?
C112 C111 C116 C115 -54.0 . . . . ?
C112 C111 C116 C117 62.5 . . . . ?
C112 C113 C114 C109 57.3 . . . . ?
C112 C113 C114 C115 -56.2 . . . . ?
C113 C114 C115 C116 54.5 . . . . ?
C113 C114 C115 C118 -59.2 . . . . ?
C114 C109 C110 C108 114.7 . . . . ?
C114 C109 C110 C111 -2.5 . . . . ?
C114 C115 C116 C111 -0.6 . . . . ?
C114 C115 C116 C117 -120.5 . . . . ?
C114 C115 C118 N9 123.8 . . . . ?
C114 C115 C118 O56 -55.4 . . . . ?
C115 C116 C117 N9 1.2 . . . . ?
C115 C116 C117 O55 177.7 . . . . ?
C115 C118 N9 C117 -6.0 . . . . ?
C115 C118 N9 C119 -173.3 . . . . ?
C116 C111 C112 C113 57.2 . . . . ?
C116 C115 C118 N9 6.4 . . . . ?
C116 C115 C118 O56 -172.7 . . . . ?
C116 C117 N9 C118 3.0 . . . . ?
C116 C117 N9 C119 171.0 . . . . ?
C118 C115 C116 C111 115.5 . . . . ?
C118 C115 C116 C117 -4.4 . . . . ?
C119 C120 O57 Cu8 176.8 . . . . ?
C119 C120 O58 Cu7 177.5 . . . . ?
C120 C119 C121 C122 -50.5 . . . . ?
C120 C119 C121 C123 71.4 . . . . ?
C120 C119 C121 C124 -172.1 . . . . ?
C120 C119 N9 C117 -116.0 . . . . ?
C120 C119 N9 C118 50.2 . . . . ?
C121 C119 C120 O57 -10.9 . . . . ?
C121 C119 C120 O58 173.6 . . . . ?
C121 C119 N9 C117 109.9 . . . . ?
C121 C119 N9 C118 -83.9 . . . . ?
C125 C126 C127 C128 67.6 . . . . ?
C125 C126 C127 C129 -176.3 . . . . ?
C125 C126 C127 C130 -57.6 . . . . ?
C125 C126 N12 C131 48.7 . . . . ?
C125 C126 N12 C132 -123.9 . . . . ?
C126 C125 O43 Cu8 176.5 . . . . ?
C126 C125 O44 Cu7 176.8 . . . . ?
C127 C126 N12 C131 -83.8 . . . . ?
C127 C126 N12 C132 103.5 . . . . ?
C131 C134 C135 C136 -58.4 . . . . ?
C131 C134 C135 C140 -171.4 . . . . ?
C132 C133 C134 C131 -4.1 . . . . ?
C132 C133 C134 C135 -121.8 . . . . ?
C132 C133 C138 C137 62.7 . . . . ?
C132 C133 C138 C139 178.2 . . . . ?
C133 C132 N12 C126 173.4 . . . . ?
C133 C132 N12 C131 -0.1 . . . . ?
C133 C134 C135 C136 56.7 . . . . ?
C133 C134 C135 C140 -56.4 . . . . ?
C133 C138 C139 C140 -60.7 . . . . ?
C133 C138 C139 C141 -172.5 . . . . ?
C134 C131 N12 C126 -175.9 . . . . ?
C134 C131 N12 C132 -2.7 . . . . ?
C134 C133 C138 C137 -52.2 . . . . ?
C134 C133 C138 C139 63.3 . . . . ?
C134 C135 C136 C137 -57.5 . . . . ?
C134 C135 C140 C139 59.4 . . . . ?
C134 C135 C140 C142 176.6 . . . . ?
C135 C136 C137 C138 -0.5 . . . . ?
C135 C140 C142 N11 -116.6 . . . . ?
C135 C140 C142 O48 60.1 . . . . ?
C136 C135 C140 C139 -52.6 . . . . ?
C136 C135 C140 C142 64.6 . . . . ?
C136 C137 C138 C133 57.4 . . . . ?
C136 C137 C138 C139 -56.6 . . . . ?
C137 C138 C139 C140 54.3 . . . . ?
C137 C138 C139 C141 -57.4 . . . . ?
C138 C133 C134 C131 113.7 . . . . ?
C138 C133 C134 C135 -4.0 . . . . ?
C138 C139 C140 C135 -0.2 . . . . ?
C138 C139 C140 C142 -119.9 . . . . ?
C138 C139 C141 N11 122.5 . . . . ?
C138 C139 C141 O47 -54.2 . . . . ?
C139 C140 C142 N11 3.6 . . . . ?
C139 C140 C142 O48 -179.8 . . . . ?
C139 C141 N11 C142 -4.1 . . . . ?
C139 C141 N11 C143 -173.7 . . . . ?
C140 C135 C136 C137 55.9 . . . . ?
C140 C139 C141 N11 6.0 . . . . ?
C140 C139 C141 O47 -170.7 . . . . ?
C140 C142 N11 C141 0.3 . . . . ?
C140 C142 N11 C143 169.9 . . . . ?
C141 C139 C140 C135 114.1 . . . . ?
C141 C139 C140 C142 -5.6 . . . . ?
C143 C148 O49 Cu5 -174.2 . . . . ?
C143 C148 O50 Cu6 175.5 . . . . ?
C145 C143 C148 O49 -3.5 . . . . ?
C145 C143 C148 O50 -179.7 . . . . ?
C145 C143 N11 C141 -86.8 . . . . ?
C145 C143 N11 C142 104.8 . . . . ?
C148 C143 C145 C144 -63.1 . . . . ?
C148 C143 C145 C146 60.0 . . . . ?
C148 C143 C145 C147 176.9 . . . . ?
C148 C143 N11 C141 47.9 . . . . ?
C148 C143 N11 C142 -120.5 . . . . ?
C149 C150 C152 C151 -58.0 . . . . ?
C149 C150 C152 C153 66.0 . . . . ?
C149 C150 C152 C154 177.5 . . . . ?
C149 C150 N15 C155 45.4 . . . . ?
C149 C150 N15 C156 -119.5 . . . . ?
C150 C149 O65 Cu5 -174.0 . . . . ?
C150 C149 O66 Cu6 176.0 . . . . ?
C152 C150 N15 C155 -88.9 . . . . ?
C152 C150 N15 C156 106.2 . . . . ?
C155 C158 C159 C160 -57.5 . . . . ?
C155 C158 C159 C164 -171.6 . . . . ?
C156 C157 C158 C155 -2.2 . . . . ?
C156 C157 C158 C159 -119.5 . . . . ?
C156 C157 C162 C161 62.2 . . . . ?
C156 C157 C162 C163 177.6 . . . . ?
C157 C156 N15 C150 171.0 . . . . ?
C157 C156 N15 C155 4.1 . . . . ?
C157 C158 C159 C160 55.6 . . . . ?
C157 C158 C159 C164 -58.4 . . . . ?
C157 C162 C163 C164 -60.2 . . . . ?
C157 C162 C163 C166 -176.4 . . . . ?
C158 C155 N15 C150 -171.3 . . . . ?
C158 C155 N15 C156 -5.7 . . . . ?
C158 C157 C162 C161 -52.4 . . . . ?
C158 C157 C162 C163 63.1 . . . . ?
C158 C159 C160 C161 -57.0 . . . . ?
C158 C159 C164 C163 62.1 . . . . ?
C158 C159 C164 C165 176.9 . . . . ?
C159 C160 C161 C162 -0.3 . . . . ?
C159 C164 C165 N16 -117.7 . . . . ?
C159 C164 C165 O62 59.4 . . . . ?
C160 C159 C164 C163 -52.1 . . . . ?
C160 C159 C164 C165 62.7 . . . . ?
C160 C161 C162 C157 57.2 . . . . ?
C160 C161 C162 C163 -57.9 . . . . ?
C161 C162 C163 C164 56.5 . . . . ?
C161 C162 C163 C166 -59.7 . . . . ?
C162 C157 C158 C155 114.7 . . . . ?
C162 C157 C158 C159 -2.7 . . . . ?
C162 C163 C164 C159 -2.5 . . . . ?
C162 C163 C164 C165 -121.7 . . . . ?
C162 C163 C166 N16 121.1 . . . . ?
C162 C163 C166 O61 -54.1 . . . . ?
C163 C164 C165 N16 1.4 . . . . ?
C163 C164 C165 O62 178.5 . . . . ?
C163 C166 N16 C165 -1.6 . . . . ?
C163 C166 N16 C167 -173.6 . . . . ?
C164 C159 C160 C161 56.3 . . . . ?
C164 C163 C166 N16 2.4 . . . . ?
C164 C163 C166 O61 -172.8 . . . . ?
C164 C165 N16 C166 0.1 . . . . ?
C164 C165 N16 C167 172.3 . . . . ?
C166 C163 C164 C159 117.0 . . . . ?
C166 C163 C164 C165 -2.2 . . . . ?
C167 C172 O59 Cu8 178.5 . . . . ?
C167 C172 O60 Cu7 177.6 . . . . ?
C168 C167 C172 O59 -9.8 . . . . ?
C168 C167 C172 O60 173.0 . . . . ?
C168 C167 N16 C165 104.8 . . . . ?
C168 C167 N16 C166 -83.9 . . . . ?
C172 C167 C168 C169 66.1 . . . . ?
C172 C167 C168 C170 -58.4 . . . . ?
C172 C167 C168 C171 -178.3 . . . . ?
C172 C167 N16 C165 -122.7 . . . . ?
C172 C167 N16 C166 48.6 . . . . ?
C173 C174 C175 C176 70.0 . . . . ?
C173 C174 C175 C177 -48.9 . . . . ?
C173 C174 C175 C178 -170.6 . . . . ?
C173 C174 N13 C179 52.7 . . . . ?
C173 C174 N13 C180 -114.9 . . . . ?
C174 C173 O41 Cu8 171.6 . . . . ?
C174 C173 O42 Cu7 -179.3 . . . . ?
C175 C174 N13 C179 -79.0 . . . . ?
C175 C174 N13 C180 113.3 . . . . ?
C179 C181 C182 C180 -7.6 . . . . ?
C179 C181 C182 C183 114.2 . . . . ?
C179 C181 C186 C185 -56.3 . . . . ?
C179 C181 C186 C188 -174.4 . . . . ?
C180 C182 C183 C184 63.2 . . . . ?
C180 C182 C183 C189 177.0 . . . . ?
C181 C179 N13 C174 -175.8 . . . . ?
C181 C179 N13 C180 -7.3 . . . . ?
C181 C182 C183 C184 -52.7 . . . . ?
C181 C182 C183 C189 61.1 . . . . ?
C181 C186 C188 C189 62.5 . . . . ?
C181 C186 C188 C191 176.8 . . . . ?
C182 C180 N13 C174 171.1 . . . . ?
C182 C180 N13 C179 2.0 . . . . ?
C182 C181 C186 C185 56.8 . . . . ?
C182 C181 C186 C188 -61.3 . . . . ?
C182 C183 C184 C185 55.1 . . . . ?
C182 C183 C189 C188 -59.6 . . . . ?
C182 C183 C189 C190 -174.3 . . . . ?
C183 C184 C185 C186 3.2 . . . . ?
C183 C189 C190 N14 123.7 . . . . ?
C183 C189 C190 O37 -57.1 . . . . ?
C184 C183 C189 C188 57.2 . . . . ?
C184 C183 C189 C190 -57.5 . . . . ?
C184 C185 C186 C181 -59.7 . . . . ?
C184 C185 C186 C188 57.3 . . . . ?
C185 C186 C188 C189 -54.1 . . . . ?
C185 C186 C188 C191 60.3 . . . . ?
C186 C181 C182 C180 -123.8 . . . . ?
C186 C181 C182 C183 -2.0 . . . . ?
C186 C188 C189 C183 -2.3 . . . . ?
C186 C188 C189 C190 115.4 . . . . ?
C186 C188 C191 N14 -117.6 . . . . ?
C186 C188 C191 O38 57.8 . . . . ?
C188 C189 C190 N14 6.1 . . . . ?
C188 C189 C190 O37 -174.7 . . . . ?
C188 C191 N14 C190 4.4 . . . . ?
C188 C191 N14 C192 168.2 . . . . ?
C189 C183 C184 C185 -59.9 . . . . ?
C189 C188 C191 N14 -0.4 . . . . ?
C189 C188 C191 O38 175.1 . . . . ?
C189 C190 N14 C191 -6.6 . . . . ?
C189 C190 N14 C192 -169.3 . . . . ?
C191 C188 C189 C183 -121.0 . . . . ?
C191 C188 C189 C190 -3.3 . . . . ?
C192 C197 O35 Cu5 -171.2 . . . . ?
C192 C197 O36 Cu6 174.3 . . . . ?
C193 C192 C197 O35 -3.3 . . . . ?
C193 C192 C197 O36 -176.2 . . . . ?
C193 C192 N14 C190 -92.9 . . . . ?
C193 C192 N14 C191 105.9 . . . . ?
C197 C192 C193 C194 57.6 . . . . ?
C197 C192 C193 C195 -64.2 . . . . ?
C197 C192 C193 C196 176.7 . . . . ?
C197 C192 N14 C190 38.4 . . . . ?
C197 C192 N14 C191 -122.8 . . . . ?
C200 C199 O68 Cu8 -73.8 . . . . ?
C201 C198 O67 Cu5 113.5 . . . . ?
N9 C119 C120 O57 -143.9 . . . . ?
N9 C119 C120 O58 40.6 . . . . ?
N9 C119 C121 C122 79.7 . . . . ?
N9 C119 C121 C123 -158.4 . . . . ?
N9 C119 C121 C124 -41.9 . . . . ?
N10 C102 C103 C104 -169.0 . . . . ?
N10 C102 C103 C105 69.0 . . . . ?
N10 C102 C103 C106 -52.6 . . . . ?
N10 C107 C109 C110 -2.8 . . . . ?
N10 C107 C109 C114 -120.1 . . . . ?
N10 C108 C110 C109 5.5 . . . . ?
N10 C108 C110 C111 123.3 . . . . ?
N11 C143 C145 C144 65.8 . . . . ?
N11 C143 C145 C146 -171.2 . . . . ?
N11 C143 C145 C147 -54.2 . . . . ?
N11 C143 C148 O49 -135.4 . . . . ?
N11 C143 C148 O50 48.4 . . . . ?
N12 C126 C127 C128 -164.8 . . . . ?
N12 C126 C127 C129 -48.7 . . . . ?
N12 C126 C127 C130 70.0 . . . . ?
N12 C131 C134 C133 4.2 . . . . ?
N12 C131 C134 C135 123.3 . . . . ?
N12 C132 C133 C134 2.8 . . . . ?
N12 C132 C133 C138 -114.8 . . . . ?
N13 C174 C175 C176 -164.0 . . . . ?
N13 C174 C175 C177 77.1 . . . . ?
N13 C174 C175 C178 -44.5 . . . . ?
N13 C179 C181 C182 9.2 . . . . ?
N13 C179 C181 C186 126.5 . . . . ?
N13 C180 C182 C181 3.9 . . . . ?
N13 C180 C182 C183 -114.6 . . . . ?
N14 C192 C193 C194 -176.1 . . . . ?
N14 C192 C193 C195 62.1 . . . . ?
N14 C192 C193 C196 -57.0 . . . . ?
N14 C192 C197 O35 -132.9 . . . . ?
N14 C192 C197 O36 54.3 . . . . ?
N15 C150 C152 C151 70.9 . . . . ?
N15 C150 C152 C153 -165.1 . . . . ?
N15 C150 C152 C154 -53.6 . . . . ?
N15 C155 C158 C157 4.7 . . . . ?
N15 C155 C158 C159 123.0 . . . . ?
N15 C156 C157 C158 -0.9 . . . . ?
N15 C156 C157 C162 -117.2 . . . . ?
N16 C167 C168 C169 -166.6 . . . . ?
N16 C167 C168 C170 68.9 . . . . ?
N16 C167 C168 C171 -51.0 . . . . ?
N16 C167 C172 O59 -140.3 . . . . ?
N16 C167 C172 O60 42.5 . . . . ?
O35 C197 O36 Cu6 1.7 . . . . ?
O36 C197 O35 Cu5 0.8 . . . . ?
O37 C190 N14 C191 174.2 . . . . ?
O37 C190 N14 C192 11.5 . . . . ?
O38 C191 N14 C190 -171.2 . . . . ?
O38 C191 N14 C192 -7.5 . . . . ?
O39 C180 C182 C181 179.8 . . . . ?
O39 C180 C182 C183 61.3 . . . . ?
O39 C180 N13 C174 -5.0 . . . . ?
O39 C180 N13 C179 -174.1 . . . . ?
O40 C179 C181 C182 -170.9 . . . . ?
O40 C179 C181 C186 -53.6 . . . . ?
O40 C179 N13 C174 4.2 . . . . ?
O40 C179 N13 C180 172.8 . . . . ?
O41 C173 C174 C175 -16.0 . . . . ?
O41 C173 C174 N13 -144.3 . . . . ?
O41 C173 O42 Cu7 2.1 . . . . ?
O42 C173 C174 C175 165.2 . . . . ?
O42 C173 C174 N13 37.0 . . . . ?
O42 C173 O41 Cu8 -9.9 . . . . ?
O43 C125 C126 C127 -7.8 . . . . ?
O43 C125 C126 N12 -139.1 . . . . ?
O43 C125 O44 Cu7 -0.1 . . . . ?
O44 C125 C126 C127 175.1 . . . . ?
O44 C125 C126 N12 43.8 . . . . ?
O44 C125 O43 Cu8 -6.7 . . . . ?
O45 C132 C133 C134 -178.8 . . . . ?
O45 C132 C133 C138 63.7 . . . . ?
O45 C132 N12 C126 -5.2 . . . . ?
O45 C132 N12 C131 -178.7 . . . . ?
O46 C131 C134 C133 -172.4 . . . . ?
O46 C131 C134 C135 -53.3 . . . . ?
O46 C131 N12 C126 0.8 . . . . ?
O46 C131 N12 C132 174.0 . . . . ?
O47 C141 N11 C142 172.6 . . . . ?
O47 C141 N11 C143 3.1 . . . . ?
O48 C142 N11 C141 -176.5 . . . . ?
O48 C142 N11 C143 -6.9 . . . . ?
O49 C148 O50 Cu6 -0.4 . . . . ?
O50 C148 O49 Cu5 1.5 . . . . ?
O51 C101 C102 C103 -3.9 . . . . ?
O51 C101 C102 N10 -136.6 . . . . ?
O51 C101 O52 Cu6 0.1 . . . . ?
O52 C101 C102 C103 176.7 . . . . ?
O52 C101 C102 N10 44.1 . . . . ?
O52 C101 O51 Cu5 0.6 . . . . ?
O53 C108 C110 C109 -171.6 . . . . ?
O53 C108 C110 C111 -53.8 . . . . ?
O53 C108 N10 C102 3.4 . . . . ?
O53 C108 N10 C107 169.7 . . . . ?
O54 C107 C109 C110 177.1 . . . . ?
O54 C107 C109 C114 59.8 . . . . ?
O54 C107 N10 C102 -6.3 . . . . ?
O54 C107 N10 C108 -173.4 . . . . ?
O55 C117 N9 C118 -173.7 . . . . ?
O55 C117 N9 C119 -5.7 . . . . ?
O56 C118 N9 C117 173.2 . . . . ?
O56 C118 N9 C119 5.9 . . . . ?
O57 C120 O58 Cu7 2.4 . . . . ?
O58 C120 O57 Cu8 -8.2 . . . . ?
O59 C172 O60 Cu7 0.5 . . . . ?
O60 C172 O59 Cu8 -4.6 . . . . ?
O61 C166 N16 C165 173.9 . . . . ?
O61 C166 N16 C167 1.9 . . . . ?
O62 C165 N16 C166 -177.0 . . . . ?
O62 C165 N16 C167 -4.8 . . . . ?
O63 C156 C157 C158 178.4 . . . . ?
O63 C156 C157 C162 62.1 . . . . ?
O63 C156 N15 C150 -8.3 . . . . ?
O63 C156 N15 C155 -175.2 . . . . ?
O64 C155 C158 C157 -174.1 . . . . ?
O64 C155 C158 C159 -55.9 . . . . ?
O64 C155 N15 C150 7.5 . . . . ?
O64 C155 N15 C156 173.1 . . . . ?
O65 C149 C150 C152 -2.9 . . . . ?
O65 C149 C150 N15 -134.4 . . . . ?
O65 C149 O66 Cu6 -1.4 . . . . ?
O66 C149 C150 C152 179.4 . . . . ?
O66 C149 C150 N15 48.0 . . . . ?
O66 C149 O65 Cu5 3.3 . . . . ?
C202 C203 C204 C205 58.9 . . . . ?
C202 C203 C204 C206 177.8 . . . . ?
C202 C203 C204 C207 -61.3 . . . . ?
C202 C203 N23 C208 -114.5 . . . . ?
C202 C203 N23 C209 49.4 . . . . ?
C203 C202 O19 Cu4 -177.2 . . . . ?
C203 C202 O20 Cu3 175.8 . . . . ?
C204 C203 N23 C208 107.0 . . . . ?
C204 C203 N23 C209 -89.1 . . . . ?
C208 C210 C211 C209 -0.9 . . . . ?
C208 C210 C211 C212 -119.8 . . . . ?
C208 C210 C215 C214 60.7 . . . . ?
C208 C210 C215 C216 175.8 . . . . ?
C209 C211 C212 C213 -59.8 . . . . ?
C209 C211 C212 C217 -173.7 . . . . ?
C210 C208 N23 C203 170.2 . . . . ?
C210 C208 N23 C209 4.6 . . . . ?
C210 C211 C212 C213 55.5 . . . . ?
C210 C211 C212 C217 -58.4 . . . . ?
C210 C215 C216 C217 -60.9 . . . . ?
C210 C215 C216 C219 -174.3 . . . . ?
C211 C209 N23 C203 -170.8 . . . . ?
C211 C209 N23 C208 -5.2 . . . . ?
C211 C210 C215 C214 -53.1 . . . . ?
C211 C210 C215 C216 62.0 . . . . ?
C211 C212 C213 C214 -57.6 . . . . ?
C211 C212 C217 C216 59.8 . . . . ?
C211 C212 C217 C218 175.7 . . . . ?
C212 C213 C214 C215 0.6 . . . . ?
C212 C217 C218 N24 -118.2 . . . . ?
C212 C217 C218 O23 61.5 . . . . ?
C213 C212 C217 C216 -53.5 . . . . ?
C213 C212 C217 C218 62.4 . . . . ?
C213 C214 C215 C210 57.3 . . . . ?
C213 C214 C215 C216 -58.2 . . . . ?
C214 C215 C216 C217 55.1 . . . . ?
C214 C215 C216 C219 -58.3 . . . . ?
C215 C210 C211 C209 116.8 . . . . ?
C215 C210 C211 C212 -2.0 . . . . ?
C215 C216 C217 C212 -0.6 . . . . ?
C215 C216 C217 C218 -120.0 . . . . ?
C215 C216 C219 N24 120.9 . . . . ?
C215 C216 C219 O24 -56.9 . . . . ?
C216 C217 C218 N24 1.4 . . . . ?
C216 C217 C218 O23 -179.0 . . . . ?
C216 C219 N24 C218 -3.5 . . . . ?
C216 C219 N24 C220 -172.0 . . . . ?
C217 C212 C213 C214 56.6 . . . . ?
C217 C216 C219 N24 4.1 . . . . ?
C217 C216 C219 O24 -173.7 . . . . ?
C217 C218 N24 C219 1.3 . . . . ?
C217 C218 N24 C220 170.0 . . . . ?
C219 C216 C217 C212 116.2 . . . . ?
C219 C216 C217 C218 -3.2 . . . . ?
C220 C225 O7 Cu1 -178.6 . . . . ?
C220 C225 O8 Cu2 176.3 . . . . ?
C222 C220 C225 O7 -5.3 . . . . ?
C222 C220 C225 O8 177.4 . . . . ?
C222 C220 N24 C218 105.3 . . . . ?
C222 C220 N24 C219 -87.3 . . . . ?
C225 C220 C222 C221 -52.5 . . . . ?
C225 C220 C222 C223 66.1 . . . . ?
C225 C220 C222 C224 -176.7 . . . . ?
C225 C220 N24 C218 -120.6 . . . . ?
C225 C220 N24 C219 46.8 . . . . ?
C226 C227 C228 C229 -56.4 . . . . ?
C226 C227 C228 C230 65.9 . . . . ?
C226 C227 C228 C231 -178.2 . . . . ?
C226 C227 N21 C232 46.2 . . . . ?
C226 C227 N21 C233 -117.5 . . . . ?
C227 C226 O5 Cu1 -179.2 . . . . ?
C227 C226 O6 Cu2 178.9 . . . . ?
C228 C227 N21 C232 -87.4 . . . . ?
C228 C227 N21 C233 108.9 . . . . ?
C232 C235 C236 C237 -58.0 . . . . ?
C232 C235 C236 C240 -174.3 . . . . ?
C233 C234 C235 C232 -4.0 . . . . ?
C233 C234 C235 C236 -122.1 . . . . ?
C233 C234 C239 C238 63.2 . . . . ?
C233 C234 C239 C241 176.2 . . . . ?
C234 C233 N21 C227 171.0 . . . . ?
C234 C233 N21 C232 5.5 . . . . ?
C234 C235 C236 C237 56.5 . . . . ?
C234 C235 C236 C240 -59.8 . . . . ?
C234 C239 C241 C240 -59.3 . . . . ?
C234 C239 C241 C242 -174.0 . . . . ?
C235 C232 N21 C227 -173.0 . . . . ?
C235 C232 N21 C233 -8.3 . . . . ?
C235 C234 C239 C238 -51.2 . . . . ?
C235 C234 C239 C241 61.8 . . . . ?
C235 C236 C237 C238 -57.8 . . . . ?
C235 C236 C240 C241 62.9 . . . . ?
C235 C236 C240 C243 178.2 . . . . ?
C236 C237 C238 C239 0.2 . . . . ?
C236 C240 C241 C239 -3.1 . . . . ?
C236 C240 C241 C242 114.3 . . . . ?
C236 C240 C243 N22 -116.5 . . . . ?
C236 C240 C243 O12 62.9 . . . . ?
C237 C236 C240 C241 -51.8 . . . . ?
C237 C236 C240 C243 63.4 . . . . ?
C237 C238 C239 C234 56.7 . . . . ?
C237 C238 C239 C241 -56.2 . . . . ?
C238 C239 C241 C240 55.1 . . . . ?
C238 C239 C241 C242 -59.6 . . . . ?
C239 C234 C235 C232 115.1 . . . . ?
C239 C234 C235 C236 -3.0 . . . . ?
C239 C241 C242 N22 126.4 . . . . ?
C239 C241 C242 O11 -54.4 . . . . ?
C240 C236 C237 C238 56.8 . . . . ?
C240 C241 C242 N22 6.7 . . . . ?
C240 C241 C242 O11 -174.1 . . . . ?
C240 C243 N22 C242 3.8 . . . . ?
C240 C243 N22 C244 173.8 . . . . ?
C241 C240 C243 N22 0.7 . . . . ?
C241 C240 C243 O12 -179.9 . . . . ?
C241 C242 N22 C243 -6.7 . . . . ?
C241 C242 N22 C244 -176.4 . . . . ?
C243 C240 C241 C239 -121.7 . . . . ?
C243 C240 C241 C242 -4.4 . . . . ?
C244 C249 O13 Cu4 179.0 . . . . ?
C244 C249 O14 Cu3 -179.8 . . . . ?
C245 C244 C249 O13 -12.2 . . . . ?
C245 C244 C249 O14 172.5 . . . . ?
C245 C244 N22 C242 -85.3 . . . . ?
C245 C244 N22 C243 106.0 . . . . ?
C249 C244 C245 C246 66.6 . . . . ?
C249 C244 C245 C247 -177.4 . . . . ?
C249 C244 C245 C248 -54.1 . . . . ?
C249 C244 N22 C242 48.2 . . . . ?
C249 C244 N22 C243 -120.5 . . . . ?
C250 C251 C252 C253 67.2 . . . . ?
C250 C251 C252 C254 -54.3 . . . . ?
C250 C251 C252 C255 -174.0 . . . . ?
C250 C251 N19 C256 45.4 . . . . ?
C250 C251 N19 C257 -120.5 . . . . ?
C251 C250 O15 Cu4 -177.1 . . . . ?
C251 C250 O16 Cu3 174.9 . . . . ?
C252 C251 N19 C256 -88.2 . . . . ?
C252 C251 N19 C257 105.9 . . . . ?
C256 C258 C259 C257 -3.4 . . . . ?
C256 C258 C259 C260 116.6 . . . . ?
C256 C258 C263 C262 -58.3 . . . . ?
C256 C258 C263 C264 -175.2 . . . . ?
C257 C259 C260 C261 62.0 . . . . ?
C257 C259 C260 C265 176.5 . . . . ?
C258 C256 N19 C251 -171.7 . . . . ?
C258 C256 N19 C257 -4.4 . . . . ?
C258 C259 C260 C261 -55.2 . . . . ?
C258 C259 C260 C265 59.3 . . . . ?
C258 C263 C264 C265 63.9 . . . . ?
C258 C263 C264 C267 178.3 . . . . ?
C259 C257 N19 C251 169.9 . . . . ?
C259 C257 N19 C256 2.1 . . . . ?
C259 C258 C263 C262 54.5 . . . . ?
C259 C258 C263 C264 -62.4 . . . . ?
C259 C260 C261 C262 57.4 . . . . ?
C259 C260 C265 C264 -58.0 . . . . ?
C259 C260 C265 C266 -174.0 . . . . ?
C260 C261 C262 C263 0.3 . . . . ?
C260 C265 C266 N20 123.6 . . . . ?
C260 C265 C266 O30 -57.8 . . . . ?
C261 C260 C265 C264 57.7 . . . . ?
C261 C260 C265 C266 -58.3 . . . . ?
C261 C262 C263 C258 -58.2 . . . . ?
C261 C262 C263 C264 58.0 . . . . ?
C262 C263 C264 C265 -53.2 . . . . ?
C262 C263 C264 C267 61.2 . . . . ?
C263 C258 C259 C257 -119.1 . . . . ?
C263 C258 C259 C260 0.8 . . . . ?
C263 C264 C265 C260 -3.2 . . . . ?
C263 C264 C265 C266 115.5 . . . . ?
C263 C264 C267 N20 -117.9 . . . . ?
C263 C264 C267 O29 59.6 . . . . ?
C264 C265 C266 N20 5.2 . . . . ?
C264 C265 C266 O30 -176.2 . . . . ?
C264 C267 N20 C266 3.8 . . . . ?
C264 C267 N20 C268 171.3 . . . . ?
C265 C260 C261 C262 -58.8 . . . . ?
C265 C264 C267 N20 -0.5 . . . . ?
C265 C264 C267 O29 177.0 . . . . ?
C265 C266 N20 C267 -5.8 . . . . ?
C265 C266 N20 C268 -172.7 . . . . ?
C267 C264 C265 C260 -121.5 . . . . ?
C267 C264 C265 C266 -2.8 . . . . ?
C268 C273 O1 Cu1 -179.8 . . . . ?
C268 C273 O2 Cu2 176.8 . . . . ?
C269 C268 C273 O1 -3.4 . . . . ?
C269 C268 C273 O2 177.9 . . . . ?
C269 C268 N20 C266 -86.6 . . . . ?
C269 C268 N20 C267 107.6 . . . . ?
C273 C268 C269 C270 -61.0 . . . . ?
C273 C268 C269 C271 -179.7 . . . . ?
C273 C268 C269 C272 61.0 . . . . ?
C273 C268 N20 C266 47.6 . . . . ?
C273 C268 N20 C267 -118.2 . . . . ?
C274 C275 C276 C277 -59.0 . . . . ?
C274 C275 C276 C278 64.0 . . . . ?
C274 C275 C276 C279 179.8 . . . . ?
C274 C275 N17 C280 46.3 . . . . ?
C274 C275 N17 C281 -122.5 . . . . ?
C275 C274 O3 Cu2 177.0 . . . . ?
C275 C274 O4 Cu1 -179.7 . . . . ?
C276 C275 N17 C280 -87.7 . . . . ?
C276 C275 N17 C281 103.5 . . . . ?
C280 C282 C283 C281 -5.4 . . . . ?
C280 C282 C283 C284 112.9 . . . . ?
C280 C282 C287 C286 -57.2 . . . . ?
C280 C282 C287 C288 -171.5 . . . . ?
C281 C283 C284 C285 64.3 . . . . ?
C281 C283 C284 C289 178.3 . . . . ?
C282 C280 N17 C275 -173.9 . . . . ?
C282 C280 N17 C281 -4.1 . . . . ?
C282 C283 C284 C285 -51.2 . . . . ?
C282 C283 C284 C289 62.8 . . . . ?
C282 C287 C288 C289 62.8 . . . . ?
C282 C287 C288 C291 176.0 . . . . ?
C283 C281 N17 C275 170.4 . . . . ?
C283 C281 N17 C280 0.4 . . . . ?
C283 C282 C287 C286 56.7 . . . . ?
C283 C282 C287 C288 -57.6 . . . . ?
C283 C284 C285 C286 56.3 . . . . ?
C283 C284 C289 C288 -57.6 . . . . ?
C283 C284 C289 C290 -171.7 . . . . ?
C284 C285 C286 C287 0.2 . . . . ?
C284 C289 C290 N18 123.8 . . . . ?
C284 C289 C290 O27 -52.3 . . . . ?
C285 C284 C289 C288 58.1 . . . . ?
C285 C284 C289 C290 -56.0 . . . . ?
C285 C286 C287 C282 -57.4 . . . . ?
C285 C286 C287 C288 56.2 . . . . ?
C286 C287 C288 C289 -50.5 . . . . ?
C286 C287 C288 C291 62.7 . . . . ?
C287 C282 C283 C281 -122.5 . . . . ?
C287 C282 C283 C284 -4.2 . . . . ?
C287 C288 C289 C284 -4.6 . . . . ?
C287 C288 C289 C290 111.3 . . . . ?
C287 C288 C291 N18 -114.8 . . . . ?
C287 C288 C291 O28 65.3 . . . . ?
C288 C289 C290 N18 6.8 . . . . ?
C288 C289 C290 O27 -169.4 . . . . ?
C288 C291 N18 C290 1.0 . . . . ?
C288 C291 N18 C292 171.4 . . . . ?
C289 C284 C285 C286 -58.4 . . . . ?
C289 C288 C291 N18 3.2 . . . . ?
C289 C288 C291 O28 -176.7 . . . . ?
C289 C290 N18 C291 -5.0 . . . . ?
C289 C290 N18 C292 -174.8 . . . . ?
C291 C288 C289 C284 -121.6 . . . . ?
C291 C288 C289 C290 -5.7 . . . . ?
C292 C293 O17 Cu4 178.8 . . . . ?
C292 C293 O18 Cu3 178.9 . . . . ?
C293 C292 C294 C295 178.3 . . . . ?
C293 C292 C294 C296 63.7 . . . . ?
C293 C292 C294 C297 -59.4 . . . . ?
C293 C292 N18 C290 47.5 . . . . ?
C293 C292 N18 C291 -121.4 . . . . ?
C294 C292 C293 O17 -6.8 . . . . ?
C294 C292 C293 O18 174.6 . . . . ?
C294 C292 N18 C290 -84.2 . . . . ?
C294 C292 N18 C291 106.8 . . . . ?
C299 C298 O34 Cu4 -93.7 . . . . ?
C301 C300 O33 Cu1 102.4 . . . . ?
N17 C275 C276 C277 70.4 . . . . ?
N17 C275 C276 C278 -166.6 . . . . ?
N17 C275 C276 C279 -50.8 . . . . ?
N17 C280 C282 C283 5.8 . . . . ?
N17 C280 C282 C287 123.8 . . . . ?
N17 C281 C283 C282 3.4 . . . . ?
N17 C281 C283 C284 -115.1 . . . . ?
N18 C292 C293 O17 -135.5 . . . . ?
N18 C292 C293 O18 45.9 . . . . ?
N18 C292 C294 C295 -55.3 . . . . ?
N18 C292 C294 C296 -169.9 . . . . ?
N18 C292 C294 C297 67.0 . . . . ?
N19 C251 C252 C253 -164.4 . . . . ?
N19 C251 C252 C254 74.1 . . . . ?
N19 C251 C252 C255 -45.7 . . . . ?
N19 C256 C258 C259 4.8 . . . . ?
N19 C256 C258 C263 120.3 . . . . ?
N19 C257 C259 C258 1.0 . . . . ?
N19 C257 C259 C260 -118.7 . . . . ?
N20 C268 C269 C270 67.9 . . . . ?
N20 C268 C269 C271 -50.9 . . . . ?
N20 C268 C269 C272 -170.2 . . . . ?
N20 C268 C273 O1 -135.6 . . . . ?
N20 C268 C273 O2 45.8 . . . . ?
N21 C227 C228 C229 70.3 . . . . ?
N21 C227 C228 C230 -167.4 . . . . ?
N21 C227 C228 C231 -51.4 . . . . ?
N21 C232 C235 C234 7.4 . . . . ?
N21 C232 C235 C236 124.5 . . . . ?
N21 C233 C234 C235 -0.5 . . . . ?
N21 C233 C234 C239 -119.1 . . . . ?
N22 C244 C245 C246 -167.1 . . . . ?
N22 C244 C245 C247 -51.1 . . . . ?
N22 C244 C245 C248 72.2 . . . . ?
N22 C244 C249 O13 -141.6 . . . . ?
N22 C244 C249 O14 43.1 . . . . ?
N23 C203 C204 C205 -169.6 . . . . ?
N23 C203 C204 C206 -50.7 . . . . ?
N23 C203 C204 C207 70.2 . . . . ?
N23 C208 C210 C211 -2.1 . . . . ?
N23 C208 C210 C215 -119.5 . . . . ?
N23 C209 C211 C210 3.6 . . . . ?
N23 C209 C211 C212 122.2 . . . . ?
N24 C220 C222 C221 76.3 . . . . ?
N24 C220 C222 C223 -165.1 . . . . ?
N24 C220 C222 C224 -47.9 . . . . ?
N24 C220 C225 O7 -136.7 . . . . ?
N24 C220 C225 O8 46.0 . . . . ?
O1 C273 O2 Cu2 -1.8 . . . . ?
O2 C273 O1 Cu1 -1.3 . . . . ?
O3 C274 C275 C276 178.5 . . . . ?
O3 C274 C275 N17 46.5 . . . . ?
O3 C274 O4 Cu1 -2.5 . . . . ?
O4 C274 C275 C276 -4.0 . . . . ?
O4 C274 C275 N17 -136.0 . . . . ?
O4 C274 O3 Cu2 -0.4 . . . . ?
O5 C226 C227 C228 -8.9 . . . . ?
O5 C226 C227 N21 -138.7 . . . . ?
O5 C226 O6 Cu2 2.7 . . . . ?
O6 C226 C227 C228 174.5 . . . . ?
O6 C226 C227 N21 44.7 . . . . ?
O6 C226 O5 Cu1 -3.1 . . . . ?
O7 C225 O8 Cu2 -0.8 . . . . ?
O8 C225 O7 Cu1 -1.6 . . . . ?
O9 C232 C235 C234 -171.9 . . . . ?
O9 C232 C235 C236 -54.8 . . . . ?
O9 C232 N21 C227 6.4 . . . . ?
O9 C232 N21 C233 171.0 . . . . ?
O10 C233 C234 C235 179.0 . . . . ?
O10 C233 C234 C239 60.4 . . . . ?
O10 C233 N21 C227 -8.6 . . . . ?
O10 C233 N21 C232 -174.0 . . . . ?
O11 C242 N22 C243 174.0 . . . . ?
O11 C242 N22 C244 4.4 . . . . ?
O12 C243 N22 C242 -175.6 . . . . ?
O12 C243 N22 C244 -5.6 . . . . ?
O13 C249 O14 Cu3 5.3 . . . . ?
O14 C249 O13 Cu4 -6.2 . . . . ?
O15 C250 C251 C252 -2.9 . . . . ?
O15 C250 C251 N19 -135.0 . . . . ?
O15 C250 O16 Cu3 -1.7 . . . . ?
O16 C250 C251 C252 -179.8 . . . . ?
O16 C250 C251 N19 48.2 . . . . ?
O16 C250 O15 Cu4 -0.7 . . . . ?
O17 C293 O18 Cu3 0.4 . . . . ?
O18 C293 O17 Cu4 -2.8 . . . . ?
O19 C202 C203 C204 -3.2 . . . . ?
O19 C202 C203 N23 -138.1 . . . . ?
O19 C202 O20 Cu3 0.4 . . . . ?
O20 C202 C203 C204 -179.0 . . . . ?
O20 C202 C203 N23 46.0 . . . . ?
O20 C202 O19 Cu4 -1.8 . . . . ?
O21 C209 C211 C210 -174.0 . . . . ?
O21 C209 C211 C212 -55.4 . . . . ?
O21 C209 N23 C203 6.9 . . . . ?
O21 C209 N23 C208 172.5 . . . . ?
O22 C208 C210 C211 177.6 . . . . ?
O22 C208 C210 C215 60.1 . . . . ?
O22 C208 N23 C203 -9.5 . . . . ?
O22 C208 N23 C209 -175.1 . . . . ?
O23 C218 N24 C219 -178.4 . . . . ?
O23 C218 N24 C220 -9.6 . . . . ?
O24 C219 N24 C218 174.3 . . . . ?
O24 C219 N24 C220 5.7 . . . . ?
O25 C280 C282 C283 -170.3 . . . . ?
O25 C280 C282 C287 -52.4 . . . . ?
O25 C280 N17 C275 2.5 . . . . ?
O25 C280 N17 C281 172.3 . . . . ?
O26 C281 C283 C282 178.4 . . . . ?
O26 C281 C283 C284 59.9 . . . . ?
O26 C281 N17 C275 -4.8 . . . . ?
O26 C281 N17 C280 -174.8 . . . . ?
O27 C290 N18 C291 171.3 . . . . ?
O27 C290 N18 C292 1.5 . . . . ?
O28 C291 N18 C290 -179.1 . . . . ?
O28 C291 N18 C292 -8.7 . . . . ?
O29 C267 N20 C266 -173.7 . . . . ?
O29 C267 N20 C268 -6.2 . . . . ?
O30 C266 N20 C267 175.5 . . . . ?
O30 C266 N20 C268 8.6 . . . . ?
O31 C257 C259 C258 -180.0 . . . . ?
O31 C257 C259 C260 60.3 . . . . ?
O31 C257 N19 C251 -9.2 . . . . ?
O31 C257 N19 C256 -177.0 . . . . ?
O32 C256 C258 C259 -172.3 . . . . ?
O32 C256 C258 C263 -56.8 . . . . ?
O32 C256 N19 C251 5.5 . . . . ?
O32 C256 N19 C257 172.8 . . . . ?
C1 C2 C3 C4 70.2 . . . . ?
C1 C2 C3 C5 -52.3 . . . . ?
C1 C2 C3 C6 -173.3 . . . . ?
C1 C2 N4 C7 49.8 . . . . ?
C1 C2 N4 C8 -116.0 . . . . ?
C2 C1 O99 Cu11 177.4 . . . . ?
C2 C1 O100 Cu12 176.4 . . . . ?
C3 C2 N4 C7 -82.4 . . . . ?
C3 C2 N4 C8 111.8 . . . . ?
C7 C10 C11 C12 -58.1 . . . . ?
C7 C10 C11 C16 -175.7 . . . . ?
C8 C9 C10 C7 -5.0 . . . . ?
C8 C9 C10 C11 -121.0 . . . . ?
C8 C9 C13 C14 61.9 . . . . ?
C8 C9 C13 C15 175.3 . . . . ?
C9 C8 N4 C2 170.8 . . . . ?
C9 C8 N4 C7 3.2 . . . . ?
C9 C10 C11 C12 55.3 . . . . ?
C9 C10 C11 C16 -62.3 . . . . ?
C9 C13 C14 C12 55.1 . . . . ?
C9 C13 C15 C16 -57.9 . . . . ?
C9 C13 C15 C18 -175.4 . . . . ?
C10 C7 N4 C2 -173.5 . . . . ?
C10 C7 N4 C8 -6.7 . . . . ?
C10 C9 C13 C14 -54.5 . . . . ?
C10 C9 C13 C15 58.9 . . . . ?
C10 C11 C12 C14 -60.6 . . . . ?
C10 C11 C16 C15 63.7 . . . . ?
C10 C11 C16 C17 176.4 . . . . ?
C11 C12 C14 C13 3.8 . . . . ?
C11 C16 C17 N3 -118.9 . . . . ?
C11 C16 C17 O83 57.7 . . . . ?
C12 C11 C16 C15 -51.7 . . . . ?
C12 C11 C16 C17 61.0 . . . . ?
C13 C9 C10 C7 116.3 . . . . ?
C13 C9 C10 C11 0.3 . . . . ?
C13 C15 C16 C11 -3.4 . . . . ?
C13 C15 C16 C17 -119.5 . . . . ?
C13 C15 C18 N3 123.2 . . . . ?
C13 C15 C18 O84 -52.5 . . . . ?
C14 C13 C15 C16 57.1 . . . . ?
C14 C13 C15 C18 -60.4 . . . . ?
C15 C13 C14 C12 -59.4 . . . . ?
C15 C16 C17 N3 -2.9 . . . . ?
C15 C16 C17 O83 173.7 . . . . ?
C15 C18 N3 C17 -4.8 . . . . ?
C15 C18 N3 C19 -171.4 . . . . ?
C16 C11 C12 C14 54.6 . . . . ?
C16 C15 C18 N3 2.7 . . . . ?
C16 C15 C18 O84 -173.0 . . . . ?
C16 C17 N3 C18 5.0 . . . . ?
C16 C17 N3 C19 172.1 . . . . ?
C18 C15 C16 C11 116.2 . . . . ?
C18 C15 C16 C17 0.1 . . . . ?
C19 C24 O93 Cu9 -169.6 . . . . ?
C19 C24 O94 Cu10 175.0 . . . . ?
C20 C19 C24 O93 -2.4 . . . . ?
C20 C19 C24 O94 -178.4 . . . . ?
C20 C19 N3 C17 104.1 . . . . ?
C20 C19 N3 C18 -90.4 . . . . ?
C24 C19 C20 C21 -67.4 . . . . ?
C24 C19 C20 C22 57.3 . . . . ?
C24 C19 C20 C23 173.2 . . . . ?
C24 C19 N3 C17 -122.5 . . . . ?
C24 C19 N3 C18 43.0 . . . . ?
C25 C26 C27 C28 -63.3 . . . . ?
C25 C26 C27 C29 175.5 . . . . ?
C25 C26 C27 C30 58.6 . . . . ?
C25 C26 N2 C31 49.9 . . . . ?
C25 C26 N2 C32 -119.0 . . . . ?
C26 C25 O91 Cu9 -173.8 . . . . ?
C26 C25 O92 Cu10 177.8 . . . . ?
C27 C26 N2 C31 -87.3 . . . . ?
C27 C26 N2 C32 103.8 . . . . ?
C31 C34 C35 C36 -56.1 . . . . ?
C31 C34 C35 C40 -172.1 . . . . ?
C32 C33 C34 C31 -4.2 . . . . ?
C32 C33 C34 C35 -121.5 . . . . ?
C32 C33 C38 C37 60.7 . . . . ?
C32 C33 C38 C39 176.0 . . . . ?
C33 C32 N2 C26 172.2 . . . . ?
C33 C32 N2 C31 1.9 . . . . ?
C33 C34 C35 C36 57.2 . . . . ?
C33 C34 C35 C40 -58.7 . . . . ?
C33 C38 C39 C40 -62.0 . . . . ?
C33 C38 C39 C42 -176.5 . . . . ?
C34 C31 N2 C26 -174.7 . . . . ?
C34 C31 N2 C32 -4.8 . . . . ?
C34 C33 C38 C37 -52.2 . . . . ?
C34 C33 C38 C39 63.1 . . . . ?
C34 C35 C36 C37 -58.8 . . . . ?
C34 C35 C40 C39 60.6 . . . . ?
C34 C35 C40 C41 175.5 . . . . ?
C35 C36 C37 C38 0.6 . . . . ?
C35 C40 C41 N1 -118.0 . . . . ?
C35 C40 C41 O88 61.8 . . . . ?
C36 C35 C40 C39 -54.7 . . . . ?
C36 C35 C40 C41 60.2 . . . . ?
C36 C37 C38 C33 56.8 . . . . ?
C36 C37 C38 C39 -57.2 . . . . ?
C37 C38 C39 C40 54.4 . . . . ?
C37 C38 C39 C42 -60.1 . . . . ?
C38 C33 C34 C31 113.7 . . . . ?
C38 C33 C34 C35 -3.6 . . . . ?
C38 C39 C40 C35 0.4 . . . . ?
C38 C39 C40 C41 -118.6 . . . . ?
C38 C39 C42 N1 123.1 . . . . ?
C38 C39 C42 O87 -55.7 . . . . ?
C39 C40 C41 N1 -1.1 . . . . ?
C39 C40 C41 O88 178.7 . . . . ?
C39 C42 N1 C41 -5.1 . . . . ?
C39 C42 N1 C43 -173.8 . . . . ?
C40 C35 C36 C37 57.4 . . . . ?
C40 C39 C42 N1 4.0 . . . . ?
C40 C39 C42 O87 -174.8 . . . . ?
C40 C41 N1 C42 4.0 . . . . ?
C40 C41 N1 C43 172.9 . . . . ?
C42 C39 C40 C35 117.2 . . . . ?
C42 C39 C40 C41 -1.8 . . . . ?
C43 C48 O97 Cu12 172.9 . . . . ?
C43 C48 O98 Cu11 177.8 . . . . ?
C44 C43 C48 O97 -13.8 . . . . ?
C44 C43 C48 O98 168.6 . . . . ?
C44 C43 N1 C41 109.9 . . . . ?
C44 C43 N1 C42 -82.3 . . . . ?
C48 C43 C44 C45 -170.4 . . . . ?
C48 C43 C44 C46 73.0 . . . . ?
C48 C43 C44 C47 -49.9 . . . . ?
C48 C43 N1 C41 -117.9 . . . . ?
C48 C43 N1 C42 49.9 . . . . ?
C49 C50 C51 C52 -46.9 . . . . ?
C49 C50 C51 C53 72.6 . . . . ?
C49 C50 C51 C54 -167.4 . . . . ?
C49 C50 N8 C55 52.9 . . . . ?
C49 C50 N8 C56 -116.3 . . . . ?
C50 C49 O75 Cu11 179.9 . . . . ?
C50 C49 O76 Cu12 171.5 . . . . ?
C51 C50 N8 C55 -80.0 . . . . ?
C51 C50 N8 C56 110.8 . . . . ?
C55 C58 C59 C60 -58.9 . . . . ?
C55 C58 C59 C64 -176.1 . . . . ?
C56 C57 C58 C55 -4.5 . . . . ?
C56 C57 C58 C59 -121.7 . . . . ?
C56 C57 C62 C61 62.8 . . . . ?
C56 C57 C62 C63 176.8 . . . . ?
C57 C56 N8 C50 174.1 . . . . ?
C57 C56 N8 C55 3.7 . . . . ?
C57 C58 C59 C60 56.0 . . . . ?
C57 C58 C59 C64 -61.2 . . . . ?
C57 C62 C63 C64 -58.4 . . . . ?
C57 C62 C63 C66 -173.3 . . . . ?
C58 C55 N8 C50 -176.7 . . . . ?
C58 C55 N8 C56 -6.7 . . . . ?
C58 C57 C62 C61 -53.1 . . . . ?
C58 C57 C62 C63 60.9 . . . . ?
C58 C59 C60 C61 -59.3 . . . . ?
C58 C59 C64 C63 63.4 . . . . ?
C58 C59 C64 C65 179.8 . . . . ?
C59 C60 C61 C62 1.2 . . . . ?
C59 C64 C65 N7 -116.4 . . . . ?
C59 C64 C65 O72 55.6 . . . . ?
C60 C59 C64 C63 -52.9 . . . . ?
C60 C59 C64 C65 63.5 . . . . ?
C60 C61 C62 C57 55.6 . . . . ?
C60 C61 C62 C63 -58.3 . . . . ?
C61 C62 C63 C64 56.1 . . . . ?
C61 C62 C63 C66 -58.8 . . . . ?
C62 C57 C58 C55 116.0 . . . . ?
C62 C57 C58 C59 -1.1 . . . . ?
C62 C63 C64 C59 -2.4 . . . . ?
C62 C63 C64 C65 -123.0 . . . . ?
C62 C63 C66 N7 124.8 . . . . ?
C62 C63 C66 O71 -52.5 . . . . ?
C63 C64 C65 N7 1.7 . . . . ?
C63 C64 C65 O72 173.7 . . . . ?
C63 C66 N7 C65 -5.2 . . . . ?
C63 C66 N7 C67 -173.4 . . . . ?
C64 C59 C60 C61 56.6 . . . . ?
C64 C63 C66 N7 5.8 . . . . ?
C64 C63 C66 O71 -171.4 . . . . ?
C64 C65 N7 C66 2.1 . . . . ?
C64 C65 N7 C67 171.1 . . . . ?
C66 C63 C64 C59 116.1 . . . . ?
C66 C63 C64 C65 -4.4 . . . . ?
C67 C72 O69 Cu9 -174.0 . . . . ?
C67 C72 O70 Cu10 178.5 . . . . ?
C68 C67 C72 O69 -6.5 . . . . ?
C68 C67 C72 O70 177.3 . . . . ?
C68 C67 N7 C65 108.5 . . . . ?
C68 C67 N7 C66 -84.0 . . . . ?
C72 C67 C68 C69 176.9 . . . . ?
C72 C67 C68 C70 -61.6 . . . . ?
C72 C67 C68 C71 62.1 . . . . ?
C72 C67 N7 C65 -118.2 . . . . ?
C72 C67 N7 C66 49.3 . . . . ?
C73 C74 C75 C76 -64.2 . . . . ?
C73 C74 C75 C77 59.9 . . . . ?
C73 C74 C75 C78 175.8 . . . . ?
C73 C74 N6 C79 -120.4 . . . . ?
C73 C74 N6 C80 44.7 . . . . ?
C74 C73 O95 Cu9 -171.2 . . . . ?
C74 C73 O96 Cu10 174.9 . . . . ?
C75 C74 N6 C79 106.3 . . . . ?
C75 C74 N6 C80 -88.5 . . . . ?
C79 C82 C83 C84 62.1 . . . . ?
C79 C82 C83 C88 178.4 . . . . ?
C80 C81 C82 C79 -4.9 . . . . ?
C80 C81 C82 C83 113.7 . . . . ?
C80 C81 C86 C85 -57.6 . . . . ?
C80 C81 C86 C87 -172.8 . . . . ?
C81 C80 N6 C74 -173.3 . . . . ?
C81 C80 N6 C79 -7.1 . . . . ?
C81 C82 C83 C84 -53.3 . . . . ?
C81 C82 C83 C88 63.1 . . . . ?
C81 C86 C87 C88 62.3 . . . . ?
C81 C86 C87 C90 176.4 . . . . ?
C82 C79 N6 C74 170.6 . . . . ?
C82 C79 N6 C80 3.7 . . . . ?
C82 C81 C86 C85 56.3 . . . . ?
C82 C81 C86 C87 -58.9 . . . . ?
C82 C83 C84 C85 57.6 . . . . ?
C82 C83 C88 C87 -59.3 . . . . ?
C82 C83 C88 C89 -175.3 . . . . ?
C83 C84 C85 C86 -0.9 . . . . ?
C83 C88 C89 N5 123.5 . . . . ?
C83 C88 C89 O79 -56.3 . . . . ?
C84 C83 C88 C87 57.2 . . . . ?
C84 C83 C88 C89 -58.8 . . . . ?
C84 C85 C86 C81 -57.5 . . . . ?
C84 C85 C86 C87 57.6 . . . . ?
C85 C86 C87 C88 -53.0 . . . . ?
C85 C86 C87 C90 61.2 . . . . ?
C86 C81 C82 C79 -121.1 . . . . ?
C86 C81 C82 C83 -2.5 . . . . ?
C86 C87 C88 C83 -2.3 . . . . ?
C86 C87 C88 C89 116.5 . . . . ?
C86 C87 C90 N5 -115.2 . . . . ?
C86 C87 C90 O80 60.1 . . . . ?
C87 C88 C89 N5 3.7 . . . . ?
C87 C88 C89 O79 -176.1 . . . . ?
C87 C90 N5 C89 1.4 . . . . ?
C87 C90 N5 C91 172.6 . . . . ?
C88 C83 C84 C85 -58.5 . . . . ?
C88 C87 C90 N5 1.1 . . . . ?
C88 C87 C90 O80 176.5 . . . . ?
C88 C89 N5 C90 -3.3 . . . . ?
C88 C89 N5 C91 -174.3 . . . . ?
C90 C87 C88 C83 -121.7 . . . . ?
C90 C87 C88 C89 -2.9 . . . . ?
C91 C96 O77 Cu12 174.4 . . . . ?
C91 C96 O78 Cu11 177.8 . . . . ?
C92 C91 C96 O77 -10.6 . . . . ?
C92 C91 C96 O78 171.4 . . . . ?
C92 C91 N5 C89 -86.1 . . . . ?
C92 C91 N5 C90 103.5 . . . . ?
C96 C91 C92 C93 69.3 . . . . ?
C96 C91 C92 C94 -174.7 . . . . ?
C96 C91 C92 C95 -51.7 . . . . ?
C96 C91 N5 C89 48.0 . . . . ?
C96 C91 N5 C90 -122.4 . . . . ?
C98A C97 O102 Cu9 97.0 . . . . ?
C98B C97 O102 Cu9 94.4 . . . . ?
C100 C99 O101 Cu12 -121.9 . . . . ?
N1 C43 C44 C45 -43.2 . . . . ?
N1 C43 C44 C46 -159.9 . . . . ?
N1 C43 C44 C47 77.2 . . . . ?
N1 C43 C48 O97 -144.1 . . . . ?
N1 C43 C48 O98 38.3 . . . . ?
N2 C26 C27 C28 67.6 . . . . ?
N2 C26 C27 C29 -53.5 . . . . ?
N2 C26 C27 C30 -170.5 . . . . ?
N2 C31 C34 C33 5.6 . . . . ?
N2 C31 C34 C35 122.7 . . . . ?
N2 C32 C33 C34 1.7 . . . . ?
N2 C32 C33 C38 -114.9 . . . . ?
N3 C19 C20 C21 59.9 . . . . ?
N3 C19 C20 C22 -175.3 . . . . ?
N3 C19 C20 C23 -59.4 . . . . ?
N3 C19 C24 O93 -131.9 . . . . ?
N3 C19 C24 O94 52.2 . . . . ?
N4 C2 C3 C4 -162.0 . . . . ?
N4 C2 C3 C5 75.5 . . . . ?
N4 C2 C3 C6 -45.5 . . . . ?
N4 C7 C10 C9 7.1 . . . . ?
N4 C7 C10 C11 123.9 . . . . ?
N4 C8 C9 C10 1.5 . . . . ?
N4 C8 C9 C13 -118.0 . . . . ?
N5 C91 C92 C93 -161.8 . . . . ?
N5 C91 C92 C94 -45.7 . . . . ?
N5 C91 C92 C95 77.2 . . . . ?
N5 C91 C96 O77 -142.0 . . . . ?
N5 C91 C96 O78 39.9 . . . . ?
N6 C74 C75 C76 63.9 . . . . ?
N6 C74 C75 C77 -172.0 . . . . ?
N6 C74 C75 C78 -56.1 . . . . ?
N6 C79 C82 C81 1.1 . . . . ?
N6 C79 C82 C83 -117.4 . . . . ?
N6 C80 C81 C82 7.3 . . . . ?
N6 C80 C81 C86 124.2 . . . . ?
N7 C67 C68 C69 -57.0 . . . . ?
N7 C67 C68 C70 64.5 . . . . ?
N7 C67 C68 C71 -171.8 . . . . ?
N7 C67 C72 O69 -136.7 . . . . ?
N7 C67 C72 O70 47.0 . . . . ?
N8 C50 C51 C52 80.5 . . . . ?
N8 C50 C51 C53 -160.1 . . . . ?
N8 C50 C51 C54 -40.1 . . . . ?
N8 C55 C58 C57 6.8 . . . . ?
N8 C55 C58 C59 124.2 . . . . ?
N8 C56 C57 C58 0.8 . . . . ?
N8 C56 C57 C62 -118.7 . . . . ?
O69 C72 O70 Cu10 2.5 . . . . ?
O70 C72 O69 Cu9 2.0 . . . . ?
O71 C66 N7 C65 172.2 . . . . ?
O71 C66 N7 C67 4.0 . . . . ?
O72 C65 N7 C66 -170.2 . . . . ?
O72 C65 N7 C67 -1.2 . . . . ?
O73 C56 C57 C58 178.9 . . . . ?
O73 C56 C57 C62 59.4 . . . . ?
O73 C56 N8 C50 -4.1 . . . . ?
O73 C56 N8 C55 -174.5 . . . . ?
O74 C55 C58 C57 -173.8 . . . . ?
O74 C55 C58 C59 -56.4 . . . . ?
O74 C55 N8 C50 3.8 . . . . ?
O74 C55 N8 C56 173.8 . . . . ?
O75 C49 C50 C51 166.1 . . . . ?
O75 C49 C50 N8 35.5 . . . . ?
O75 C49 O76 Cu12 -12.5 . . . . ?
O76 C49 C50 C51 -17.5 . . . . ?
O76 C49 C50 N8 -148.1 . . . . ?
O76 C49 O75 Cu11 3.8 . . . . ?
O77 C96 O78 Cu11 0.0 . . . . ?
O78 C96 O77 Cu12 -7.8 . . . . ?
O79 C89 N5 C90 176.6 . . . . ?
O79 C89 N5 C91 5.5 . . . . ?
O80 C90 N5 C89 -174.1 . . . . ?
O80 C90 N5 C91 -2.9 . . . . ?
O81 C80 C81 C82 -172.3 . . . . ?
O81 C80 C81 C86 -55.4 . . . . ?
O81 C80 N6 C74 6.3 . . . . ?
O81 C80 N6 C79 172.6 . . . . ?
O82 C79 C82 C81 -179.2 . . . . ?
O82 C79 C82 C83 62.4 . . . . ?
O82 C79 N6 C74 -9.1 . . . . ?
O82 C79 N6 C80 -176.0 . . . . ?
O83 C17 N3 C18 -171.8 . . . . ?
O83 C17 N3 C19 -4.7 . . . . ?
O84 C18 N3 C17 171.0 . . . . ?
O84 C18 N3 C19 4.4 . . . . ?
O85 C8 C9 C10 -179.6 . . . . ?
O85 C8 C9 C13 60.9 . . . . ?
O85 C8 N4 C2 -8.2 . . . . ?
O85 C8 N4 C7 -175.7 . . . . ?
O86 C7 C10 C9 -171.5 . . . . ?
O86 C7 C10 C11 -54.7 . . . . ?
O86 C7 N4 C2 5.2 . . . . ?
O86 C7 N4 C8 172.0 . . . . ?
O87 C42 N1 C41 173.7 . . . . ?
O87 C42 N1 C43 5.1 . . . . ?
O88 C41 N1 C42 -175.8 . . . . ?
O88 C41 N1 C43 -6.9 . . . . ?
O89 C32 C33 C34 176.3 . . . . ?
O89 C32 C33 C38 59.7 . . . . ?
O89 C32 N2 C26 -2.6 . . . . ?
O89 C32 N2 C31 -172.8 . . . . ?
O90 C31 C34 C33 -173.5 . . . . ?
O90 C31 C34 C35 -56.4 . . . . ?
O90 C31 N2 C26 4.4 . . . . ?
O90 C31 N2 C32 174.2 . . . . ?
O91 C25 C26 C27 -1.2 . . . . ?
O91 C25 C26 N2 -135.4 . . . . ?
O91 C25 O92 Cu10 -0.8 . . . . ?
O92 C25 C26 C27 -180.0 . . . . ?
O92 C25 C26 N2 45.9 . . . . ?
O92 C25 O91 Cu9 4.8 . . . . ?
O93 C24 O94 Cu10 -0.8 . . . . ?
O94 C24 O93 Cu9 5.8 . . . . ?
O95 C73 C74 C75 -0.6 . . . . ?
O95 C73 C74 N6 -133.0 . . . . ?
O95 C73 O96 Cu10 -0.6 . . . . ?
O96 C73 C74 C75 -176.3 . . . . ?
O96 C73 C74 N6 51.4 . . . . ?
O96 C73 O95 Cu9 3.9 . . . . ?
O97 C48 O98 Cu11 0.4 . . . . ?
O98 C48 O97 Cu12 -9.8 . . . . ?
O99 C1 C2 C3 170.5 . . . . ?
O99 C1 C2 N4 40.6 . . . . ?
O99 C1 O100 Cu12 -4.8 . . . . ?
O100 C1 C2 C3 -10.6 . . . . ?
O100 C1 C2 N4 -140.5 . . . . ?
O100 C1 O99 Cu11 -1.5 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 -0.052 0.359 0.139 2116 439 ' '
2 0.612 0.845 0.286 31 5 ' '
3 0.711 0.559 0.925 8 0 ' '
_platon_squeeze_details          
;
;
