# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H36 Cu2 N8 O8'
_chemical_formula_weight         1027.97

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.931(3)
_cell_length_b                   18.433(4)
_cell_length_c                   22.377(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.04(2)
_cell_angle_gamma                90.00
_cell_volume                     4587(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8075
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7964
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-mini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39075
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8075
_reflns_number_gt                6152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+6.0592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8075
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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 0.74878(3) 0.63712(2) 0.25361(2) 0.03526(13) Uani 1 1 d . . .
Cu2 Cu 0.25337(3) 0.63179(2) 0.25556(2) 0.03389(13) Uani 1 1 d . . .
O2 O 0.6382(2) 0.67094(15) 0.31583(16) 0.0470(7) Uani 1 1 d . . .
O4 O 0.3683(2) 0.71347(14) 0.30580(13) 0.0388(6) Uani 1 1 d . . .
O8 O 1.1361(2) 0.55264(15) 0.20557(15) 0.0477(7) Uani 1 1 d . . .
N2 N 1.0981(2) 0.68165(16) 0.43608(16) 0.0338(7) Uani 1 1 d . . .
O7 O 1.1148(2) 0.56641(16) 0.29518(16) 0.0525(7) Uani 1 1 d . . .
N5 N 0.3853(2) 0.56329(17) 0.32470(19) 0.0445(8) Uani 1 1 d . . .
O5 O 0.8123(2) 0.54034(14) 0.25457(15) 0.0451(7) Uani 1 1 d . . .
O1 O 0.6854(2) 0.73246(14) 0.25228(14) 0.0412(6) Uani 1 1 d . . .
N8 N 0.3996(2) 0.58170(17) 0.07464(16) 0.0380(7) Uani 1 1 d . . .
N1 N 0.9043(2) 0.66150(18) 0.35251(17) 0.0405(8) Uani 1 1 d . . .
O6 O 0.8552(2) 0.60601(15) 0.19123(16) 0.0479(7) Uani 1 1 d . . .
O3 O 0.3787(2) 0.69440(15) 0.21246(15) 0.0472(7) Uani 1 1 d . . .
N7 N 0.5907(2) 0.61244(16) 0.15536(17) 0.0384(7) Uani 1 1 d . . .
C26 C 1.5905(3) 0.7110(2) 0.5515(2) 0.0372(9) Uani 1 1 d . . .
C19 C 1.0116(3) 0.6548(2) 0.3683(2) 0.0364(9) Uani 1 1 d . . .
H19 H 1.0256 0.6340 0.3363 0.044 Uiso 1 1 calc R . .
N3 N 1.9483(2) 0.74171(18) 0.62929(18) 0.0453(8) Uani 1 1 d . . .
C20 C 1.2235(3) 0.68788(18) 0.46820(19) 0.0302(8) Uani 1 1 d . . .
C46 C 0.4960(3) 0.5683(2) 0.3447(2) 0.0475(11) Uani 1 1 d . . .
H46 H 0.5201 0.6019 0.3252 0.057 Uiso 1 1 calc R . .
N4 N 2.1238(2) 0.79581(17) 0.69017(17) 0.0410(8) Uani 1 1 d . . .
C8 C 0.4072(3) 0.72877(19) 0.2681(2) 0.0344(8) Uani 1 1 d . . .
C23 C 1.4634(3) 0.70340(19) 0.52424(19) 0.0327(8) Uani 1 1 d . . .
C16 C 1.0883(3) 0.5368(2) 0.2380(2) 0.0389(9) Uani 1 1 d . . .
C15 C 0.8540(3) 0.5472(2) 0.2174(2) 0.0364(9) Uani 1 1 d . . .
C29 C 1.8258(3) 0.7284(2) 0.6017(2) 0.0435(10) Uani 1 1 d . . .
C37 C 0.4859(3) 0.60618(19) 0.1441(2) 0.0363(9) Uani 1 1 d . . .
H37 H 0.4738 0.6173 0.1797 0.044 Uiso 1 1 calc R . .
C7 C 0.6384(3) 0.7274(2) 0.2866(2) 0.0370(9) Uani 1 1 d . . .
C34 C 2.0142(3) 0.7984(2) 0.6712(2) 0.0455(10) Uani 1 1 d . . .
H34 H 1.9861 0.8352 0.6854 0.055 Uiso 1 1 calc R . .
C9 C 0.8939(3) 0.47920(19) 0.2011(2) 0.0390(9) Uani 1 1 d . . .
C1 C 0.5869(3) 0.7964(2) 0.2927(2) 0.0404(9) Uani 1 1 d . . .
C22 C 1.3762(3) 0.6849(2) 0.4505(2) 0.0458(10) Uani 1 1 d . . .
H22 H 1.3978 0.6772 0.4190 0.055 Uiso 1 1 calc R . .
C21 C 1.2572(3) 0.6776(2) 0.4226(2) 0.0470(11) Uani 1 1 d . . .
H21 H 1.1997 0.6656 0.3726 0.056 Uiso 1 1 calc R . .
C10 C 0.9970(3) 0.47684(19) 0.2033(2) 0.0382(9) Uani 1 1 d . . .
C40 C 0.1129(3) 0.5754(2) 0.0507(2) 0.0444(10) Uani 1 1 d . . .
H40 H 0.0753 0.6018 0.0667 0.053 Uiso 1 1 calc R . .
C38 C 0.2802(3) 0.5613(2) 0.0479(2) 0.0386(9) Uani 1 1 d . . .
C25 C 1.3082(3) 0.7060(2) 0.5413(2) 0.0488(11) Uani 1 1 d . . .
H25 H 1.2858 0.7132 0.5726 0.059 Uiso 1 1 calc R . .
N6 N 0.5682(3) 0.51897(17) 0.3965(2) 0.0513(9) Uani 1 1 d . . .
C6 C 0.4851(3) 0.7947(2) 0.2914(2) 0.0385(9) Uani 1 1 d . . .
C36 C 0.4533(3) 0.5720(3) 0.0397(2) 0.0556(12) Uani 1 1 d . . .
H36 H 0.4166 0.5550 -0.0087 0.067 Uiso 1 1 calc R . .
C50 C 0.9353(3) 0.5010(2) 0.4851(2) 0.0458(10) Uani 1 1 d . . .
C39 C 0.2225(3) 0.5994(2) 0.0698(2) 0.0436(10) Uani 1 1 d . . .
H39 H 0.2567 0.6417 0.0977 0.052 Uiso 1 1 calc R . .
C47 C 0.6940(3) 0.5099(2) 0.4281(3) 0.0476(11) Uani 1 1 d . . .
C24 C 1.4279(3) 0.7138(2) 0.5695(2) 0.0491(11) Uani 1 1 d . . .
H24 H 1.4849 0.7262 0.6195 0.059 Uiso 1 1 calc R . .
C49 C 0.8447(4) 0.4984(3) 0.4090(3) 0.0733(16) Uani 1 1 d . . .
H49 H 0.8645 0.4936 0.3762 0.088 Uiso 1 1 calc R . .
C11 C 1.0189(4) 0.4155(2) 0.1777(3) 0.0587(12) Uani 1 1 d . . .
H11 H 1.0861 0.4138 0.1781 0.070 Uiso 1 1 calc R . .
C52 C 0.7813(4) 0.5109(2) 0.5034(3) 0.0570(12) Uani 1 1 d . . .
H52 H 0.7605 0.5148 0.5357 0.068 Uiso 1 1 calc R . .
C35 C 0.5696(3) 0.5920(2) 0.0895(2) 0.0523(11) Uani 1 1 d . . .
H35 H 0.6266 0.5919 0.0805 0.063 Uiso 1 1 calc R . .
C41 C 0.0580(3) 0.5134(2) 0.0088(2) 0.0394(9) Uani 1 1 d . . .
C30 C 1.8025(3) 0.7084(3) 0.6493(2) 0.0625(13) Uani 1 1 d . . .
H30 H 1.8658 0.7007 0.6995 0.075 Uiso 1 1 calc R . .
C43 C 0.2269(3) 0.5001(3) 0.0044(3) 0.0621(14) Uani 1 1 d . . .
H43 H 0.2650 0.4741 -0.0115 0.075 Uiso 1 1 calc R . .
C44 C 0.3899(4) 0.5092(2) 0.3679(3) 0.0686(15) Uani 1 1 d . . .
H44 H 0.3251 0.4934 0.3664 0.082 Uiso 1 1 calc R . .
C5 C 0.4468(4) 0.8586(2) 0.3034(3) 0.0652(13) Uani 1 1 d . . .
H5 H 0.3807 0.8577 0.3041 0.078 Uiso 1 1 calc R . .
C33 C 2.1272(4) 0.7340(3) 0.6577(3) 0.0654(14) Uani 1 1 d . . .
H33 H 2.1935 0.7177 0.6610 0.079 Uiso 1 1 calc R . .
C51 C 0.9016(3) 0.5062(2) 0.5321(3) 0.0526(11) Uani 1 1 d . . .
H51 H 0.9606 0.5067 0.5837 0.063 Uiso 1 1 calc R . .
C14 C 0.8189(4) 0.4197(2) 0.1754(3) 0.0628(13) Uani 1 1 d . . .
H14 H 0.7512 0.4210 0.1744 0.075 Uiso 1 1 calc R . .
C32 C 2.0198(4) 0.7004(3) 0.6200(3) 0.0718(16) Uani 1 1 d . . .
H32 H 1.9985 0.6574 0.5930 0.086 Uiso 1 1 calc R . .
C42 C 0.1168(4) 0.4779(3) -0.0153(3) 0.0662(15) Uani 1 1 d . . .
H42 H 0.0805 0.4374 -0.0460 0.079 Uiso 1 1 calc R . .
C45 C 0.5022(4) 0.4820(3) 0.4130(3) 0.0732(16) Uani 1 1 d . . .
H45 H 0.5293 0.4453 0.4484 0.088 Uiso 1 1 calc R . .
C12 C 0.9419(5) 0.3566(3) 0.1513(3) 0.0808(16) Uani 1 1 d . . .
H12 H 0.9569 0.3158 0.1336 0.097 Uiso 1 1 calc R . .
C4 C 0.5042(6) 0.9233(3) 0.3143(4) 0.094(2) Uani 1 1 d . . .
H4 H 0.4766 0.9658 0.3217 0.113 Uiso 1 1 calc R . .
C13 C 0.8427(5) 0.3584(3) 0.1512(3) 0.0839(17) Uani 1 1 d . . .
H13 H 0.7921 0.3183 0.1348 0.101 Uiso 1 1 calc R . .
C2 C 0.6447(4) 0.8618(3) 0.3039(3) 0.0667(14) Uani 1 1 d . . .
H2 H 0.7120 0.8632 0.3045 0.080 Uiso 1 1 calc R . .
C3 C 0.6029(6) 0.9248(3) 0.3142(4) 0.095(2) Uani 1 1 d . . .
H3 H 0.6417 0.9685 0.3211 0.114 Uiso 1 1 calc R . .
C31 C 1.6851(3) 0.6991(3) 0.6247(2) 0.0548(12) Uani 1 1 d . . .
H31 H 1.6706 0.6845 0.6584 0.066 Uiso 1 1 calc R . .
C18 C 1.0420(3) 0.7064(3) 0.4656(2) 0.0630(14) Uani 1 1 d . . .
H18 H 1.0785 0.7278 0.5122 0.076 Uiso 1 1 calc R . .
C17 C 0.9237(3) 0.6935(3) 0.4137(2) 0.0677(15) Uani 1 1 d . . .
H17 H 0.8641 0.7048 0.4190 0.081 Uiso 1 1 calc R . .
C27 C 1.6171(4) 0.7320(3) 0.5037(2) 0.0745(16) Uani 1 1 d . . .
H27 H 1.5546 0.7404 0.4535 0.089 Uiso 1 1 calc R . .
C48 C 0.7235(4) 0.5030(3) 0.3802(3) 0.0717(15) Uani 1 1 d . . .
H48 H 0.6635 0.5014 0.3288 0.086 Uiso 1 1 calc R . .
C28 C 1.7347(4) 0.7408(3) 0.5288(3) 0.0791(17) Uani 1 1 d . . .
H28 H 1.7510 0.7551 0.4958 0.095 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.959(3) . ?
Cu1 O5 1.986(3) . ?
Cu1 N1 2.004(3) . ?
Cu1 N7 2.015(3) . ?
Cu2 O8 1.961(3) 1_455 ?
Cu2 O4 1.982(3) . ?
Cu2 N5 1.985(3) . ?
Cu2 N4 1.999(3) 4_375 ?
O2 C7 1.231(4) . ?
O4 C8 1.278(4) . ?
O8 C16 1.280(4) . ?
O8 Cu2 1.961(3) 1_655 ?
N2 C19 1.340(4) . ?
N2 C18 1.368(5) . ?
N2 C20 1.440(4) . ?
O7 C16 1.225(4) . ?
N5 C46 1.324(4) . ?
N5 C44 1.363(5) . ?
O5 C15 1.276(4) . ?
O1 C7 1.277(4) . ?
N8 C37 1.347(4) . ?
N8 C36 1.380(5) . ?
N8 C38 1.438(4) . ?
N1 C19 1.319(4) . ?
N1 C17 1.361(5) . ?
O6 C15 1.236(4) . ?
O3 C8 1.231(4) . ?
N7 C37 1.328(4) . ?
N7 C35 1.370(5) . ?
C26 C31 1.368(5) . ?
C26 C27 1.381(5) . ?
C26 C23 1.493(4) . ?
C19 H19 0.9300 . ?
N3 C34 1.332(5) . ?
N3 C32 1.365(5) . ?
N3 C29 1.445(4) . ?
C20 C25 1.362(5) . ?
C20 C21 1.368(5) . ?
C46 N6 1.333(5) . ?
C46 H46 0.9300 . ?
N4 C34 1.317(4) . ?
N4 C33 1.368(5) . ?
N4 Cu2 1.999(3) 4_776 ?
C8 C6 1.499(5) . ?
C23 C22 1.378(5) . ?
C23 C24 1.382(5) . ?
C16 C10 1.502(5) . ?
C15 C9 1.503(5) . ?
C29 C30 1.339(6) . ?
C29 C28 1.353(6) . ?
C37 H37 0.9300 . ?
C7 C1 1.505(5) . ?
C34 H34 0.9300 . ?
C9 C14 1.380(5) . ?
C9 C10 1.406(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.401(5) . ?
C22 C21 1.381(5) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C10 C11 1.383(5) . ?
C40 C41 1.381(5) . ?
C40 C39 1.387(5) . ?
C40 H40 0.9300 . ?
C38 C39 1.362(5) . ?
C38 C43 1.379(5) . ?
C25 C24 1.390(5) . ?
C25 H25 0.9300 . ?
N6 C45 1.363(5) . ?
N6 C47 1.451(4) . ?
C6 C5 1.384(5) . ?
C36 C35 1.352(5) . ?
C36 H36 0.9300 . ?
C50 C49 1.380(6) . ?
C50 C51 1.391(6) . ?
C50 C50 1.499(7) 3_766 ?
C39 H39 0.9300 . ?
C47 C52 1.359(6) . ?
C47 C48 1.365(6) . ?
C24 H24 0.9300 . ?
C49 C48 1.401(5) . ?
C49 H49 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C52 C51 1.389(5) . ?
C52 H52 0.9300 . ?
C35 H35 0.9300 . ?
C41 C42 1.387(5) . ?
C41 C41 1.498(6) 3_565 ?
C30 C31 1.386(5) . ?
C30 H30 0.9300 . ?
C43 C42 1.379(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.347(5) . ?
C44 H44 0.9300 . ?
C5 C4 1.374(7) . ?
C5 H5 0.9300 . ?
C33 C32 1.346(5) . ?
C33 H33 0.9300 . ?
C51 H51 0.9300 . ?
C14 C13 1.377(6) . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9300 . ?
C4 C3 1.377(7) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C31 H31 0.9300 . ?
C18 C17 1.348(5) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C48 H48 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O5 179.73(13) . . ?
O1 Cu1 N1 89.62(12) . . ?
O5 Cu1 N1 90.65(12) . . ?
O1 Cu1 N7 89.96(11) . . ?
O5 Cu1 N7 89.77(11) . . ?
N1 Cu1 N7 178.70(12) . . ?
O8 Cu2 O4 178.40(10) 1_455 . ?
O8 Cu2 N5 91.92(12) 1_455 . ?
O4 Cu2 N5 89.35(12) . . ?
O8 Cu2 N4 90.26(12) 1_455 4_375 ?
O4 Cu2 N4 88.44(11) . 4_375 ?
N5 Cu2 N4 177.16(14) . 4_375 ?
C8 O4 Cu2 108.2(2) . . ?
C16 O8 Cu2 112.6(2) . 1_655 ?
C19 N2 C18 106.5(3) . . ?
C19 N2 C20 126.0(3) . . ?
C18 N2 C20 127.3(3) . . ?
C46 N5 C44 105.3(3) . . ?
C46 N5 Cu2 124.2(3) . . ?
C44 N5 Cu2 130.1(2) . . ?
C15 O5 Cu1 106.2(2) . . ?
C7 O1 Cu1 108.4(2) . . ?
C37 N8 C36 106.6(3) . . ?
C37 N8 C38 124.9(3) . . ?
C36 N8 C38 128.0(3) . . ?
C19 N1 C17 105.4(3) . . ?
C19 N1 Cu1 124.9(3) . . ?
C17 N1 Cu1 129.5(2) . . ?
C37 N7 C35 105.9(3) . . ?
C37 N7 Cu1 125.5(3) . . ?
C35 N7 Cu1 128.4(2) . . ?
C31 C26 C27 117.4(3) . . ?
C31 C26 C23 121.6(3) . . ?
C27 C26 C23 121.1(3) . . ?
N1 C19 N2 111.7(3) . . ?
N1 C19 H19 124.2 . . ?
N2 C19 H19 124.2 . . ?
C34 N3 C32 106.8(3) . . ?
C34 N3 C29 124.7(3) . . ?
C32 N3 C29 128.5(3) . . ?
C25 C20 C21 119.5(3) . . ?
C25 C20 N2 122.1(3) . . ?
C21 C20 N2 118.4(3) . . ?
N5 C46 N6 111.2(3) . . ?
N5 C46 H46 124.4 . . ?
N6 C46 H46 124.4 . . ?
C34 N4 C33 105.2(3) . . ?
C34 N4 Cu2 124.9(3) . 4_776 ?
C33 N4 Cu2 129.8(2) . 4_776 ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C6 119.6(3) . . ?
O4 C8 C6 117.1(3) . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 C26 119.0(3) . . ?
C24 C23 C26 123.3(3) . . ?
O7 C16 O8 124.0(3) . . ?
O7 C16 C10 119.7(4) . . ?
O8 C16 C10 116.3(3) . . ?
O6 C15 O5 122.5(4) . . ?
O6 C15 C9 120.3(3) . . ?
O5 C15 C9 117.1(3) . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 N3 119.8(4) . . ?
C28 C29 N3 119.6(4) . . ?
N7 C37 N8 111.2(3) . . ?
N7 C37 H37 124.4 . . ?
N8 C37 H37 124.4 . . ?
O2 C7 O1 123.2(4) . . ?
O2 C7 C1 120.8(3) . . ?
O1 C7 C1 115.9(3) . . ?
N4 C34 N3 111.8(3) . . ?
N4 C34 H34 124.1 . . ?
N3 C34 H34 124.1 . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 C15 117.8(3) . . ?
C10 C9 C15 122.4(3) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 119.7(4) . . ?
C6 C1 C7 120.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C16 119.1(3) . . ?
C9 C10 C16 121.6(3) . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C39 C38 C43 119.5(3) . . ?
C39 C38 N8 120.1(3) . . ?
C43 C38 N8 120.2(3) . . ?
C20 C25 C24 120.2(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C46 N6 C45 107.3(3) . . ?
C46 N6 C47 124.1(3) . . ?
C45 N6 C47 128.6(3) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C8 118.3(3) . . ?
C1 C6 C8 122.4(3) . . ?
C35 C36 N8 106.6(3) . . ?
C35 C36 H36 126.7 . . ?
N8 C36 H36 126.7 . . ?
C49 C50 C51 117.5(3) . . ?
C49 C50 C50 120.6(5) . 3_766 ?
C51 C50 C50 121.8(5) . 3_766 ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C52 C47 C48 120.4(4) . . ?
C52 C47 N6 121.3(4) . . ?
C48 C47 N6 118.3(4) . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C50 C49 C48 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C47 C52 C51 120.2(4) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C36 C35 N7 109.6(3) . . ?
C36 C35 H35 125.2 . . ?
N7 C35 H35 125.2 . . ?
C40 C41 C42 116.0(3) . . ?
C40 C41 C41 121.3(4) . 3_565 ?
C42 C41 C41 122.6(4) . 3_565 ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C42 C43 C38 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C38 C43 H43 120.3 . . ?
C45 C44 N5 110.0(4) . . ?
C45 C44 H44 125.0 . . ?
N5 C44 H44 125.0 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C32 C33 N4 109.6(4) . . ?
C32 C33 H33 125.2 . . ?
N4 C33 H33 125.2 . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C13 C14 C9 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C33 C32 N3 106.6(4) . . ?
C33 C32 H32 126.7 . . ?
N3 C32 H32 126.7 . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C45 N6 106.2(4) . . ?
C44 C45 H45 126.9 . . ?
N6 C45 H45 126.9 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C26 C31 C30 120.7(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C17 C18 N2 106.5(4) . . ?
C17 C18 H18 126.7 . . ?
N2 C18 H18 126.7 . . ?
C18 C17 N1 109.9(3) . . ?
C18 C17 H17 125.1 . . ?
N1 C17 H17 125.1 . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 999642'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H104 Cu16 N16 O62'
_chemical_formula_weight         4355.31

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.195(3)
_cell_length_b                   23.027(5)
_cell_length_c                   23.751(5)
_cell_angle_alpha                72.72(3)
_cell_angle_beta                 75.60(3)
_cell_angle_gamma                82.82(3)
_cell_volume                     8179(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    28674
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_T_max  0.7002
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-mini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69223
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             28674
_reflns_number_gt                16514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement of the compounds 2, the command omit -3 50 was 
 used to omit some disagreeable reflections. The atoms C72, C81, C98, C101, 
 O3w, O4w, O5w, and O6w in compound 2 were restrained using thermal restraints
 (isor) to sovle ADP or NDP alerts and make the displacement parameters more 
 reasonable. The H atoms on OH groups and water molecules  cannot be added 
 in the calculated positions. Thus, the H atoms on OH groups and water molecules
 were directly included in the final molecular formula.
;

_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)+(0.0516P)²+17.6180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28674
_refine_ls_number_parameters     2359
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.076
_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 -0.02601(7) 0.54943(5) 0.03210(4) 0.0224(3) Uani 1 1 d . . .
Cu2 Cu 0.13426(7) 0.51958(5) 0.20140(5) 0.0277(3) Uani 1 1 d . . .
Cu3 Cu -0.06351(7) 0.39174(5) 0.09828(4) 0.0240(3) Uani 1 1 d . . .
Cu4 Cu 0.12693(7) 0.38121(5) 0.17863(5) 0.0282(3) Uani 1 1 d . . .
Cu5 Cu 0.12781(7) 0.37805(5) 0.30562(5) 0.0257(3) Uani 1 1 d . . .
Cu6 Cu -0.12063(7) 0.76079(5) -0.28263(4) 0.0263(3) Uani 1 1 d . . .
Cu7 Cu 0.26091(7) 0.20902(4) 0.45966(4) 0.0220(3) Uani 1 1 d . . .
Cu8 Cu 0.16624(7) 1.16548(4) -0.40406(4) 0.0224(3) Uani 1 1 d . . .
Cu9 Cu 0.21276(7) 0.30878(4) 0.52097(4) 0.0222(3) Uani 1 1 d . . .
Cu10 Cu 0.31416(7) 0.36361(4) 0.39195(4) 0.0232(3) Uani 1 1 d . . .
Cu11 Cu 0.34050(7) 0.13539(4) 0.67805(4) 0.0220(3) Uani 1 1 d . . .
Cu12 Cu 0.40726(7) 0.25946(4) 0.71199(4) 0.0230(3) Uani 1 1 d . . .
Cu13 Cu 0.40881(7) 0.12511(4) 0.80860(4) 0.0220(3) Uani 1 1 d . . .
Cu14 Cu 0.34500(7) 0.00055(4) 0.77426(4) 0.0238(3) Uani 1 1 d . . .
Cu15 Cu 0.57989(7) 0.09255(4) 0.89417(4) 0.0216(3) Uani 1 1 d . . .
Cu16 Cu 0.47802(7) 0.04969(4) 1.03014(4) 0.0216(3) Uani 1 1 d . . .
O1 O 0.0108(4) 0.4603(2) 0.0493(2) 0.0229(14) Uani 1 1 d . . .
O2 O 0.0986(4) 0.3266(2) 0.2588(2) 0.0239(14) Uani 1 1 d . . .
O3 O 0.1603(4) 0.4325(2) 0.2247(2) 0.0264(14) Uani 1 1 d . . .
O4 O 0.2344(3) 0.2989(2) 0.4383(2) 0.0215(14) Uani 1 1 d . . .
O5 O 0.2512(3) 0.2217(2) 0.5388(2) 0.0191(13) Uani 1 1 d . . .
O6 O 0.2818(4) 0.0731(2) 0.7409(2) 0.0298(15) Uani 1 1 d . . .
O7 O 0.4691(4) 0.1854(2) 0.7444(2) 0.0284(15) Uani 1 1 d . . .
O8 O 0.4926(3) 0.0384(2) 0.9494(2) 0.0200(13) Uani 1 1 d . . .
O9 O 0.1275(4) 0.5658(3) 0.0063(3) 0.0279(15) Uani 1 1 d . . .
O10 O 0.1675(4) 0.5580(3) -0.0879(3) 0.0337(16) Uani 1 1 d . . .
O11 O 0.1551(4) 0.4420(3) 0.1005(2) 0.0317(16) Uani 1 1 d . . .
O12 O 0.2095(4) 0.5169(3) 0.1202(3) 0.0308(15) Uani 1 1 d . . .
O13 O 0.1304(4) 0.5280(3) 0.2830(3) 0.0364(17) Uani 1 1 d . . .
O14 O 0.0826(4) 0.4409(3) 0.3482(3) 0.0354(16) Uani 1 1 d . . .
O15 O 0.2222(4) 0.4260(2) 0.4011(2) 0.0288(15) Uani 1 1 d . . .
O16 O 0.1583(4) 0.3903(3) 0.4981(2) 0.0294(15) Uani 1 1 d . . .
O17 O -0.0308(4) 0.6671(3) -0.0837(3) 0.0340(16) Uani 1 1 d . . .
O18 O -0.0921(4) 0.6291(3) 0.0148(2) 0.0328(16) Uani 1 1 d . . .
O19 O -0.1727(4) 0.6816(3) -0.1360(3) 0.0327(16) Uani 1 1 d . . .
O20 O -0.1236(4) 0.7696(3) -0.2006(3) 0.0378(17) Uani 1 1 d . . .
O21 O 0.3237(4) 0.3931(3) 0.2086(3) 0.0429(18) Uani 1 1 d . . .
O22 O 0.2652(4) 0.3633(2) 0.3075(2) 0.0260(14) Uani 1 1 d . . .
O23 O 0.2515(4) 0.2479(3) 0.2859(2) 0.0300(15) Uani 1 1 d . . .
O24 O 0.2610(4) 0.2025(3) 0.3808(2) 0.0324(16) Uani 1 1 d . . .
O25 O 0.0415(4) 0.2430(2) 0.3625(3) 0.0288(15) Uani 1 1 d . . .
O26 O 0.0946(4) 0.3176(2) 0.3840(2) 0.0270(15) Uani 1 1 d . . .
O27 O 0.1091(4) 0.1996(3) 0.4850(3) 0.0288(15) Uani 1 1 d . . .
O28 O 0.0670(4) 0.2224(3) 0.5733(2) 0.0314(15) Uani 1 1 d . . .
O29 O 0.1949(4) 1.3141(3) -0.3986(3) 0.0349(16) Uani 1 1 d . . .
O30 O 0.1699(4) 1.2176(3) -0.3411(3) 0.0375(17) Uani 1 1 d . . .
O31 O 0.2993(4) 1.1972(3) -0.2776(3) 0.0318(15) Uani 1 1 d . . .
O32 O 0.1960(4) 1.1504(3) -0.2002(3) 0.0498(19) Uani 1 1 d . . .
O33 O 0.3098(4) 0.1266(2) 0.4851(2) 0.0324(16) Uani 1 1 d . . .
O34 O 0.2495(4) 0.0965(3) 0.5842(3) 0.0331(16) Uani 1 1 d . . .
O35 O 0.3950(4) 0.0771(3) 0.6324(2) 0.0309(15) Uani 1 1 d . . .
O36 O 0.3692(4) -0.0157(3) 0.6946(3) 0.0366(17) Uani 1 1 d . . .
O37 O 0.2866(4) 0.0076(3) 0.8565(2) 0.0267(14) Uani 1 1 d . . .
O38 O 0.3593(4) 0.0660(2) 0.8848(2) 0.0243(14) Uani 1 1 d . . .
O39 O 0.3692(4) -0.0523(2) 0.9830(3) 0.0262(14) Uani 1 1 d . . .
O40 O 0.3229(4) -0.0388(3) 1.0752(3) 0.0373(17) Uani 1 1 d . . .
O41 O 0.3897(4) 0.2772(3) 0.7906(3) 0.0382(17) Uani 1 1 d . . .
O42 O 0.3572(4) 0.1843(3) 0.8529(3) 0.0338(16) Uani 1 1 d . . .
O43 O 0.4991(4) 0.1625(3) 0.9048(3) 0.0345(16) Uani 1 1 d . . .
O44 O 0.4338(4) 0.1325(2) 1.0032(2) 0.0317(16) Uani 1 1 d . . .
O45 O 0.4124(4) 0.3113(3) 0.4121(2) 0.0317(16) Uani 1 1 d . . .
O46 O 0.3695(4) 0.3172(2) 0.5074(2) 0.0238(14) Uani 1 1 d . . .
O47 O 0.3845(4) 0.1964(2) 0.6021(2) 0.0248(14) Uani 1 1 d . . .
O48 O 0.4622(4) 0.2540(2) 0.6291(2) 0.0252(14) Uani 1 1 d . . .
O49 O 0.4531(4) 0.0610(2) 0.7679(2) 0.0285(14) Uani 1 1 d . . .
O50 O 0.5537(5) 0.1064(3) 0.6877(3) 0.054(2) Uani 1 1 d . . .
O51 O 0.5835(4) 0.0394(3) 0.8324(2) 0.0346(16) Uani 1 1 d . . .
O52 O 0.5455(4) -0.0544(2) 0.8889(2) 0.0329(16) Uani 1 1 d . . .
O53 O -0.0208(4) 0.5544(3) 0.1098(2) 0.0318(16) Uani 1 1 d . . .
O54 O 0.0027(4) 0.5069(3) 0.2020(3) 0.0318(15) Uani 1 1 d . . .
O55 O -0.0121(4) 0.3924(3) 0.1796(2) 0.0309(15) Uani 1 1 d . . .
O56 O -0.0658(4) 0.3594(3) 0.2792(3) 0.050(2) Uani 1 1 d . . .
N1 N -0.1244(5) -0.1506(3) 0.6840(3) 0.0300(19) Uani 1 1 d . . .
N2 N -0.1243(5) -0.0646(3) 0.6130(3) 0.038(2) Uani 1 1 d . . .
N3 N -0.1640(5) 0.2372(3) 0.2218(3) 0.034(2) Uani 1 1 d . . .
N4 N -0.1328(4) 0.3200(3) 0.1477(3) 0.0276(18) Uani 1 1 d . . .
N5 N 0.0892(5) 1.1047(3) -0.3450(3) 0.0297(18) Uani 1 1 d . . .
N6 N 0.0531(5) 1.0258(3) -0.2663(3) 0.036(2) Uani 1 1 d . . .
N7 N 0.1171(5) 0.6976(3) 0.1042(3) 0.036(2) Uani 1 1 d . . .
N8 N 0.1271(5) 0.6079(3) 0.1695(3) 0.0299(19) Uani 1 1 d . . .
N9 N 0.3673(5) 0.3442(3) 0.6771(3) 0.0273(19) Uani 1 1 d . . .
N10 N 0.3483(5) 0.4320(3) 0.6125(3) 0.0289(19) Uani 1 1 d . . .
N11 N 0.3053(5) 0.7676(3) 0.2432(3) 0.0304(19) Uani 1 1 d . . .
N12 N 0.3418(4) 0.8477(3) 0.1662(3) 0.0263(18) Uani 1 1 d . . .
N13 N 0.3862(5) 0.4321(3) 0.3402(3) 0.0282(18) Uani 1 1 d . . .
N14 N 0.4159(5) 0.5159(3) 0.2666(3) 0.0316(19) Uani 1 1 d . . .
N15 N 0.4005(5) 0.8291(3) -0.1223(3) 0.033(2) Uani 1 1 d . . .
N16 N 0.3826(5) 0.9162(3) -0.1897(3) 0.0244(18) Uani 1 1 d . . .
C1 C 0.1801(6) 0.5499(4) -0.0349(4) 0.029(2) Uani 1 1 d . . .
C2 C 0.2654(5) 0.5204(4) -0.0255(4) 0.026(2) Uani 1 1 d . . .
C3 C 0.3338(7) 0.5241(5) -0.0759(5) 0.050(3) Uani 1 1 d . . .
H3 H 0.3271 0.5453 -0.1146 0.059 Uiso 1 1 calc R . .
C4 C 0.4127(7) 0.4950(5) -0.0666(5) 0.057(3) Uani 1 1 d . . .
H4 H 0.4590 0.4966 -0.0992 0.068 Uiso 1 1 calc R . .
C5 C 0.4213(7) 0.4645(5) -0.0099(5) 0.056(3) Uani 1 1 d . . .
H5 H 0.4739 0.4451 -0.0047 0.067 Uiso 1 1 calc R . .
C6 C 0.3560(6) 0.4610(5) 0.0399(5) 0.042(3) Uani 1 1 d . . .
H6 H 0.3642 0.4400 0.0783 0.050 Uiso 1 1 calc R . .
C7 C 0.2760(6) 0.4896(4) 0.0320(4) 0.028(2) Uani 1 1 d . . .
C8 C 0.2081(6) 0.4834(4) 0.0876(4) 0.026(2) Uani 1 1 d . . .
C9 C -0.0420(6) 0.5196(4) 0.1633(4) 0.026(2) Uani 1 1 d . . .
C10 C -0.1311(6) 0.4969(4) 0.1838(4) 0.028(2) Uani 1 1 d . . .
C11 C -0.2016(6) 0.5354(4) 0.1693(4) 0.034(2) Uani 1 1 d . . .
H11 H -0.1935 0.5748 0.1442 0.040 Uiso 1 1 calc R . .
C12 C -0.2828(6) 0.5148(4) 0.1924(4) 0.039(3) Uani 1 1 d . . .
H12 H -0.3294 0.5407 0.1834 0.047 Uiso 1 1 calc R . .
C13 C -0.2961(7) 0.4550(5) 0.2296(5) 0.052(3) Uani 1 1 d . . .
H13 H -0.3511 0.4415 0.2454 0.062 Uiso 1 1 calc R . .
C14 C -0.2262(6) 0.4163(4) 0.2424(4) 0.042(3) Uani 1 1 d . . .
H14 H -0.2343 0.3765 0.2664 0.050 Uiso 1 1 calc R . .
C15 C -0.1429(6) 0.4371(4) 0.2190(4) 0.029(2) Uani 1 1 d . . .
C16 C -0.0683(6) 0.3931(4) 0.2276(4) 0.029(2) Uani 1 1 d . . .
C17 C -0.0842(6) 0.6694(4) -0.0366(4) 0.024(2) Uani 1 1 d . . .
C18 C -0.1385(5) 0.7264(4) -0.0404(4) 0.023(2) Uani 1 1 d . . .
C19 C -0.1567(6) 0.7529(4) 0.0075(4) 0.036(2) Uani 1 1 d . . .
H19 H -0.1430 0.7312 0.0441 0.043 Uiso 1 1 calc R . .
C20 C -0.1941(6) 0.8097(4) 0.0016(4) 0.041(3) Uani 1 1 d . . .
H20 H -0.2040 0.8265 0.0339 0.050 Uiso 1 1 calc R . .
C21 C -0.2182(7) 0.8438(4) -0.0519(5) 0.045(3) Uani 1 1 d . . .
H21 H -0.2453 0.8824 -0.0551 0.054 Uiso 1 1 calc R . .
C22 C -0.2005(6) 0.8184(4) -0.1002(4) 0.034(2) Uani 1 1 d . . .
H22 H -0.2151 0.8407 -0.1363 0.040 Uiso 1 1 calc R . .
C23 C -0.1619(5) 0.7610(4) -0.0958(3) 0.021(2) Uani 1 1 d . . .
C24 C -0.1510(6) 0.7354(4) -0.1485(4) 0.025(2) Uani 1 1 d . . .
C25 C 0.1046(6) 0.4946(4) 0.3355(4) 0.024(2) Uani 1 1 d . . .
C26 C 0.0943(5) 0.5219(4) 0.3871(4) 0.025(2) Uani 1 1 d . . .
C27 C 0.0546(5) 0.5805(4) 0.3820(4) 0.029(2) Uani 1 1 d . . .
H27 H 0.0383 0.6021 0.3463 0.035 Uiso 1 1 calc R . .
C28 C 0.0396(6) 0.6064(4) 0.4293(4) 0.035(2) Uani 1 1 d . . .
H28 H 0.0133 0.6452 0.4255 0.042 Uiso 1 1 calc R . .
C29 C 0.0635(6) 0.5746(4) 0.4821(5) 0.042(3) Uani 1 1 d . . .
H29 H 0.0540 0.5923 0.5137 0.051 Uiso 1 1 calc R . .
C30 C 0.1013(6) 0.5170(4) 0.4886(4) 0.031(2) Uani 1 1 d . . .
H30 H 0.1169 0.4958 0.5247 0.037 Uiso 1 1 calc R . .
C31 C 0.1164(5) 0.4901(3) 0.4410(4) 0.021(2) Uani 1 1 d . . .
C32 C 0.1699(5) 0.4292(4) 0.4485(4) 0.023(2) Uani 1 1 d . . .
C33 C 0.0418(5) 0.2778(4) 0.3945(4) 0.022(2) Uani 1 1 d . . .
C34 C -0.0350(6) 0.2750(4) 0.4476(4) 0.024(2) Uani 1 1 d . . .
C35 C -0.1110(6) 0.2996(4) 0.4341(4) 0.040(3) Uani 1 1 d . . .
H35 H -0.1153 0.3149 0.3940 0.047 Uiso 1 1 calc R . .
C36 C -0.1823(6) 0.3017(5) 0.4805(5) 0.048(3) Uani 1 1 d . . .
H36 H -0.2339 0.3198 0.4717 0.058 Uiso 1 1 calc R . .
C37 C -0.1757(6) 0.2769(5) 0.5400(4) 0.044(3) Uani 1 1 d . . .
H37 H -0.2236 0.2763 0.5713 0.053 Uiso 1 1 calc R . .
C38 C -0.0994(6) 0.2533(4) 0.5523(4) 0.038(3) Uani 1 1 d . . .
H38 H -0.0953 0.2382 0.5925 0.045 Uiso 1 1 calc R . .
C39 C -0.0271(6) 0.2509(4) 0.5071(4) 0.025(2) Uani 1 1 d . . .
C40 C 0.0556(6) 0.2218(4) 0.5217(4) 0.023(2) Uani 1 1 d . . .
C41 C 0.2891(6) 0.2353(4) 0.3272(4) 0.026(2) Uani 1 1 d . . .
C42 C 0.3799(6) 0.2560(4) 0.3110(3) 0.024(2) Uani 1 1 d . . .
C43 C 0.4461(6) 0.2170(4) 0.3289(4) 0.037(3) Uani 1 1 d . . .
H43 H 0.4347 0.1785 0.3551 0.044 Uiso 1 1 calc R . .
C44 C 0.5289(8) 0.2345(6) 0.3083(5) 0.057(3) Uani 1 1 d . . .
H44 H 0.5730 0.2077 0.3206 0.069 Uiso 1 1 calc R . .
C45 C 0.5471(7) 0.2921(6) 0.2690(5) 0.058(3) Uani 1 1 d . . .
H45 H 0.6033 0.3034 0.2537 0.070 Uiso 1 1 calc R . .
C46 C 0.4803(7) 0.3322(5) 0.2533(4) 0.048(3) Uani 1 1 d . . .
H46 H 0.4921 0.3714 0.2287 0.058 Uiso 1 1 calc R . .
C47 C 0.3961(6) 0.3157(4) 0.2730(4) 0.030(2) Uani 1 1 d . . .
C48 C 0.3230(6) 0.3602(4) 0.2610(4) 0.028(2) Uani 1 1 d . . .
C49 C 0.1778(5) 1.2726(4) -0.3486(4) 0.023(2) Uani 1 1 d . . .
C50 C 0.1637(5) 1.2953(4) -0.2931(4) 0.024(2) Uani 1 1 d . . .
C51 C 0.1244(6) 1.3516(4) -0.2933(4) 0.040(3) Uani 1 1 d . . .
H51 H 0.1142 1.3777 -0.3295 0.049 Uiso 1 1 calc R . .
C52 C 0.0995(6) 1.3706(5) -0.2412(5) 0.052(3) Uani 1 1 d . . .
H52 H 0.0726 1.4089 -0.2421 0.063 Uiso 1 1 calc R . .
C53 C 0.1154(7) 1.3314(5) -0.1872(5) 0.054(3) Uani 1 1 d . . .
H53 H 0.0991 1.3434 -0.1518 0.065 Uiso 1 1 calc R . .
C54 C 0.1552(6) 1.2752(4) -0.1864(4) 0.034(2) Uani 1 1 d . . .
H54 H 0.1650 1.2490 -0.1501 0.041 Uiso 1 1 calc R . .
C55 C 0.1811(6) 1.2567(4) -0.2386(4) 0.026(2) Uani 1 1 d . . .
C56 C 0.2280(6) 1.1961(4) -0.2383(4) 0.027(2) Uani 1 1 d . . .
C57 C 0.3003(6) 0.0889(4) 0.5372(4) 0.027(2) Uani 1 1 d . . .
C58 C 0.3515(6) 0.0291(4) 0.5415(4) 0.026(2) Uani 1 1 d . . .
C59 C 0.3596(7) 0.0032(4) 0.4947(4) 0.045(3) Uani 1 1 d . . .
H59 H 0.3355 0.0235 0.4620 0.054 Uiso 1 1 calc R . .
C60 C 0.4025(8) -0.0520(5) 0.4962(4) 0.054(3) Uani 1 1 d . . .
H60 H 0.4089 -0.0689 0.4642 0.065 Uiso 1 1 calc R . .
C61 C 0.4360(7) -0.0822(4) 0.5450(4) 0.044(3) Uani 1 1 d . . .
H61 H 0.4653 -0.1198 0.5461 0.053 Uiso 1 1 calc R . .
C62 C 0.4272(6) -0.0584(4) 0.5917(4) 0.033(2) Uani 1 1 d . . .
H62 H 0.4500 -0.0801 0.6247 0.039 Uiso 1 1 calc R . .
C63 C 0.3851(5) -0.0024(4) 0.5915(4) 0.023(2) Uani 1 1 d . . .
C64 C 0.3815(6) 0.0224(4) 0.6438(4) 0.023(2) Uani 1 1 d . . .
C65 C 0.4229(5) 0.3015(4) 0.4655(4) 0.023(2) Uani 1 1 d . . .
C66 C 0.5043(6) 0.2680(4) 0.4768(4) 0.026(2) Uani 1 1 d . . .
C67 C 0.5748(6) 0.2695(5) 0.4279(4) 0.039(3) Uani 1 1 d . . .
H67 H 0.5700 0.2922 0.3892 0.047 Uiso 1 1 calc R . .
C68 C 0.6503(6) 0.2380(5) 0.4363(4) 0.051(3) Uani 1 1 d . . .
H68 H 0.6956 0.2382 0.4033 0.061 Uiso 1 1 calc R . .
C69 C 0.6588(7) 0.2063(5) 0.4934(5) 0.049(3) Uani 1 1 d . . .
H69 H 0.7105 0.1856 0.4990 0.059 Uiso 1 1 calc R . .
C70 C 0.5928(6) 0.2045(4) 0.5419(4) 0.040(3) Uani 1 1 d . . .
H70 H 0.6001 0.1827 0.5803 0.048 Uiso 1 1 calc R . .
C71 C 0.5143(5) 0.2350(4) 0.5349(4) 0.022(2) Uani 1 1 d . . .
C72 C 0.4458(5) 0.2285(4) 0.5927(4) 0.019(2) Uani 1 1 d U . .
C73 C 0.5237(6) 0.0611(4) 0.7270(4) 0.027(2) Uani 1 1 d . . .
C74 C 0.5713(5) 0.0006(4) 0.7293(4) 0.024(2) Uani 1 1 d . . .
C75 C 0.5959(6) -0.0205(4) 0.6782(4) 0.042(3) Uani 1 1 d . . .
H75 H 0.5833 0.0035 0.6419 0.050 Uiso 1 1 calc R . .
C76 C 0.6384(7) -0.0761(4) 0.6801(4) 0.049(3) Uani 1 1 d . . .
H76 H 0.6570 -0.0887 0.6451 0.058 Uiso 1 1 calc R . .
C77 C 0.6533(7) -0.1129(5) 0.7341(4) 0.050(3) Uani 1 1 d . . .
H77 H 0.6809 -0.1511 0.7354 0.060 Uiso 1 1 calc R . .
C78 C 0.6284(6) -0.0949(4) 0.7864(4) 0.036(2) Uani 1 1 d . . .
H78 H 0.6389 -0.1206 0.8227 0.043 Uiso 1 1 calc R . .
C79 C 0.5872(5) -0.0372(4) 0.7845(4) 0.024(2) Uani 1 1 d . . .
C80 C 0.5697(6) -0.0148(4) 0.8394(4) 0.028(2) Uani 1 1 d . . .
C81 C 0.2978(5) 0.0332(4) 0.8933(4) 0.021(2) Uani 1 1 d U . .
C82 C 0.2260(5) 0.0287(4) 0.9480(4) 0.021(2) Uani 1 1 d . . .
C83 C 0.1481(6) 0.0561(4) 0.9384(4) 0.033(2) Uani 1 1 d . . .
H83 H 0.1428 0.0753 0.8990 0.039 Uiso 1 1 calc R . .
C84 C 0.0781(6) 0.0562(5) 0.9849(4) 0.046(3) Uani 1 1 d . . .
H84 H 0.0269 0.0763 0.9772 0.055 Uiso 1 1 calc R . .
C85 C 0.0849(7) 0.0259(5) 1.0431(4) 0.047(3) Uani 1 1 d . . .
H85 H 0.0375 0.0238 1.0750 0.057 Uiso 1 1 calc R . .
C86 C 0.1622(6) -0.0011(4) 1.0537(4) 0.033(2) Uani 1 1 d . . .
H86 H 0.1666 -0.0201 1.0934 0.039 Uiso 1 1 calc R . .
C87 C 0.2333(5) -0.0010(4) 1.0075(4) 0.023(2) Uani 1 1 d . . .
C88 C 0.3143(5) -0.0330(4) 1.0225(4) 0.019(2) Uani 1 1 d . . .
C89 C 0.3737(5) 0.2396(4) 0.8417(4) 0.023(2) Uani 1 1 d . . .
C90 C 0.3699(6) 0.2647(4) 0.8935(4) 0.027(2) Uani 1 1 d . . .
C91 C 0.3309(6) 0.3222(4) 0.8920(4) 0.033(2) Uani 1 1 d . . .
H91 H 0.3108 0.3447 0.8581 0.040 Uiso 1 1 calc R . .
C92 C 0.3215(6) 0.3463(4) 0.9394(4) 0.037(3) Uani 1 1 d . . .
H92 H 0.2966 0.3854 0.9370 0.045 Uiso 1 1 calc R . .
C93 C 0.3488(6) 0.3128(4) 0.9912(4) 0.037(2) Uani 1 1 d . . .
H93 H 0.3410 0.3288 1.0239 0.044 Uiso 1 1 calc R . .
C94 C 0.3871(6) 0.2562(4) 0.9936(4) 0.029(2) Uani 1 1 d . . .
H94 H 0.4067 0.2344 1.0280 0.035 Uiso 1 1 calc R . .
C95 C 0.3976(5) 0.2302(4) 0.9465(4) 0.024(2) Uani 1 1 d . . .
C96 C 0.4478(6) 0.1697(4) 0.9511(4) 0.027(2) Uani 1 1 d . . .
C97 C -0.1309(8) -0.1049(4) 0.7096(5) 0.058(4) Uani 1 1 d . . .
H97 H -0.1334 -0.1098 0.7502 0.070 Uiso 1 1 calc R . .
C98 C -0.1334(8) -0.0507(5) 0.6672(5) 0.066(3) Uani 1 1 d U . .
H98 H -0.1398 -0.0122 0.6732 0.079 Uiso 1 1 calc R . .
C99 C -0.1230(6) -0.1242(4) 0.6265(4) 0.031(2) Uani 1 1 d . . .
H99 H -0.1212 -0.1455 0.5985 0.037 Uiso 1 1 calc R . .
C100 C -0.1272(6) -0.0213(4) 0.5558(4) 0.036(2) Uani 1 1 d . . .
C101 C -0.1222(7) -0.0421(4) 0.5064(5) 0.053(3) Uani 1 1 d U . .
H101 H -0.1150 -0.0837 0.5101 0.064 Uiso 1 1 calc R . .
C102 C -0.1277(7) -0.0017(4) 0.4513(4) 0.047(3) Uani 1 1 d . . .
H102 H -0.1259 -0.0166 0.4187 0.057 Uiso 1 1 calc R . .
C103 C -0.1358(6) 0.0608(4) 0.4435(4) 0.030(2) Uani 1 1 d . . .
C104 C -0.1386(7) 0.0792(4) 0.4945(4) 0.047(3) Uani 1 1 d . . .
H104 H -0.1436 0.1207 0.4913 0.056 Uiso 1 1 calc R . .
C105 C -0.1345(7) 0.0390(4) 0.5495(4) 0.046(3) Uani 1 1 d . . .
H105 H -0.1367 0.0534 0.5825 0.055 Uiso 1 1 calc R . .
C106 C -0.1436(6) 0.1052(4) 0.3854(4) 0.034(2) Uani 1 1 d . . .
C107 C -0.1849(7) 0.0939(4) 0.3466(4) 0.045(3) Uani 1 1 d . . .
H107 H -0.2092 0.0566 0.3571 0.054 Uiso 1 1 calc R . .
C108 C -0.1922(6) 0.1358(4) 0.2920(4) 0.041(3) Uani 1 1 d . . .
H108 H -0.2203 0.1267 0.2662 0.049 Uiso 1 1 calc R . .
C109 C -0.1570(6) 0.1909(4) 0.2773(4) 0.033(2) Uani 1 1 d . . .
C110 C -0.1169(6) 0.2041(4) 0.3161(4) 0.037(3) Uani 1 1 d . . .
H110 H -0.0943 0.2420 0.3064 0.044 Uiso 1 1 calc R . .
C111 C -0.1103(7) 0.1615(4) 0.3690(4) 0.042(3) Uani 1 1 d . . .
H111 H -0.0824 0.1707 0.3948 0.050 Uiso 1 1 calc R . .
C112 C -0.2315(6) 0.2533(5) 0.1952(4) 0.044(3) Uani 1 1 d . . .
H112 H -0.2813 0.2325 0.2060 0.053 Uiso 1 1 calc R . .
C113 C -0.2131(6) 0.3051(4) 0.1501(4) 0.046(3) Uani 1 1 d . . .
H113 H -0.2489 0.3268 0.1249 0.055 Uiso 1 1 calc R . .
C114 C -0.1040(6) 0.2783(4) 0.1912(4) 0.030(2) Uani 1 1 d . . .
H114 H -0.0506 0.2773 0.1996 0.036 Uiso 1 1 calc R . .
C115 C 0.0033(6) 1.0993(4) -0.3311(4) 0.046(3) Uani 1 1 d . . .
H115 H -0.0343 1.1259 -0.3518 0.055 Uiso 1 1 calc R . .
C116 C -0.0208(6) 1.0506(5) -0.2832(4) 0.047(3) Uani 1 1 d . . .
H116 H -0.0756 1.0371 -0.2659 0.056 Uiso 1 1 calc R . .
C117 C 0.1166(6) 1.0586(4) -0.3039(4) 0.033(2) Uani 1 1 d . . .
H117 H 0.1736 1.0503 -0.3016 0.039 Uiso 1 1 calc R . .
C118 C 0.0619(6) 0.9754(4) -0.2144(4) 0.034(2) Uani 1 1 d . . .
C119 C 0.1233(6) 0.9770(4) -0.1851(4) 0.040(3) Uani 1 1 d . . .
H119 H 0.1566 1.0106 -0.1977 0.049 Uiso 1 1 calc R . .
C120 C 0.1360(6) 0.9285(4) -0.1364(4) 0.041(3) Uani 1 1 d . . .
H120 H 0.1812 0.9286 -0.1188 0.049 Uiso 1 1 calc R . .
C121 C 0.0843(5) 0.8805(4) -0.1136(4) 0.028(2) Uani 1 1 d . . .
C122 C 0.0212(6) 0.8804(4) -0.1437(4) 0.044(3) Uani 1 1 d . . .
H122 H -0.0140 0.8478 -0.1300 0.052 Uiso 1 1 calc R . .
C123 C 0.0091(6) 0.9277(4) -0.1937(4) 0.048(3) Uani 1 1 d . . .
H123 H -0.0341 0.9270 -0.2130 0.058 Uiso 1 1 calc R . .
C124 C 0.0944(6) 0.8314(4) -0.0574(4) 0.029(2) Uani 1 1 d . . .
C125 C 0.1281(7) 0.8442(4) -0.0151(5) 0.053(3) Uani 1 1 d . . .
H125 H 0.1455 0.8832 -0.0224 0.063 Uiso 1 1 calc R . .
C126 C 0.1372(7) 0.8006(4) 0.0383(4) 0.046(3) Uani 1 1 d . . .
H126 H 0.1603 0.8100 0.0665 0.055 Uiso 1 1 calc R . .
C127 C 0.1105(6) 0.7425(4) 0.0483(4) 0.030(2) Uani 1 1 d . . .
C128 C 0.0784(6) 0.7290(4) 0.0061(4) 0.042(3) Uani 1 1 d . . .
H128 H 0.0626 0.6897 0.0125 0.051 Uiso 1 1 calc R . .
C129 C 0.0692(7) 0.7734(4) -0.0465(4) 0.041(3) Uani 1 1 d . . .
H129 H 0.0458 0.7639 -0.0745 0.050 Uiso 1 1 calc R . .
C130 C 0.1132(8) 0.7072(5) 0.1594(4) 0.064(4) Uani 1 1 d . . .
H130 H 0.1064 0.7446 0.1679 0.076 Uiso 1 1 calc R . .
C131 C 0.1210(7) 0.6525(4) 0.1982(4) 0.046(3) Uani 1 1 d . . .
H131 H 0.1221 0.6456 0.2386 0.055 Uiso 1 1 calc R . .
C132 C 0.1247(6) 0.6371(4) 0.1132(4) 0.034(2) Uani 1 1 d . . .
H132 H 0.1279 0.6180 0.0833 0.041 Uiso 1 1 calc R . .
C133 C 0.3748(6) 0.3738(4) 0.6198(4) 0.030(2) Uani 1 1 d . . .
H133 H 0.3961 0.3562 0.5882 0.036 Uiso 1 1 calc R . .
C134 C 0.3207(7) 0.4412(4) 0.6688(4) 0.050(3) Uani 1 1 d . . .
H134 H 0.2982 0.4773 0.6780 0.060 Uiso 1 1 calc R . .
C135 C 0.3332(7) 0.3865(4) 0.7082(4) 0.044(3) Uani 1 1 d . . .
H135 H 0.3205 0.3787 0.7500 0.053 Uiso 1 1 calc R . .
C136 C 0.3489(6) 0.4781(4) 0.5567(4) 0.031(2) Uani 1 1 d . . .
C137 C 0.3310(6) 0.4649(4) 0.5088(4) 0.039(3) Uani 1 1 d . . .
H137 H 0.3198 0.4253 0.5118 0.047 Uiso 1 1 calc R . .
C138 C 0.3295(7) 0.5105(4) 0.4559(4) 0.045(3) Uani 1 1 d . . .
H138 H 0.3184 0.5007 0.4234 0.054 Uiso 1 1 calc R . .
C139 C 0.3439(6) 0.5699(4) 0.4497(4) 0.028(2) Uani 1 1 d . . .
C140 C 0.3654(7) 0.5820(4) 0.4978(4) 0.046(3) Uani 1 1 d . . .
H140 H 0.3769 0.6216 0.4947 0.055 Uiso 1 1 calc R . .
C141 C 0.3700(7) 0.5364(4) 0.5506(4) 0.049(3) Uani 1 1 d . . .
H141 H 0.3871 0.5449 0.5817 0.059 Uiso 1 1 calc R . .
C142 C 0.3372(6) 0.6184(4) 0.3935(4) 0.028(2) Uani 1 1 d . . .
C143 C 0.2764(6) 0.6196(4) 0.3607(4) 0.041(3) Uani 1 1 d . . .
H143 H 0.2412 0.5870 0.3729 0.050 Uiso 1 1 calc R . .
C144 C 0.2662(6) 0.6671(4) 0.3110(4) 0.036(3) Uani 1 1 d . . .
H144 H 0.2262 0.6660 0.2893 0.044 Uiso 1 1 calc R . .
C145 C 0.3162(5) 0.7158(4) 0.2942(4) 0.027(2) Uani 1 1 d . . .
C146 C 0.3748(6) 0.7183(4) 0.3269(4) 0.035(2) Uani 1 1 d . . .
H146 H 0.4056 0.7528 0.3168 0.043 Uiso 1 1 calc R . .
C147 C 0.3871(6) 0.6689(4) 0.3748(4) 0.035(3) Uani 1 1 d . . .
H147 H 0.4293 0.6693 0.3949 0.042 Uiso 1 1 calc R . .
C148 C 0.2336(6) 0.7931(5) 0.2256(4) 0.047(3) Uani 1 1 d . . .
H148 H 0.1788 0.7794 0.2428 0.056 Uiso 1 1 calc R . .
C149 C 0.2557(6) 0.8426(5) 0.1781(4) 0.047(3) Uani 1 1 d . . .
H149 H 0.2183 0.8689 0.1570 0.056 Uiso 1 1 calc R . .
C150 C 0.3707(6) 0.8002(4) 0.2061(4) 0.032(2) Uani 1 1 d . . .
H150 H 0.4278 0.7912 0.2079 0.039 Uiso 1 1 calc R . .
C151 C 0.3572(6) 0.4752(4) 0.2974(4) 0.033(2) Uani 1 1 d . . .
H151 H 0.3032 0.4769 0.2898 0.040 Uiso 1 1 calc R . .
C152 C 0.4656(6) 0.4465(4) 0.3367(4) 0.044(3) Uani 1 1 d . . .
H152 H 0.5019 0.4243 0.3612 0.053 Uiso 1 1 calc R . .
C153 C 0.4843(6) 0.4984(5) 0.2921(4) 0.050(3) Uani 1 1 d . . .
H153 H 0.5347 0.5185 0.2809 0.060 Uiso 1 1 calc R . .
C154 C 0.4089(5) 0.5635(4) 0.2121(4) 0.028(2) Uani 1 1 d . . .
C155 C 0.4407(6) 0.6192(4) 0.2000(4) 0.040(3) Uani 1 1 d . . .
H155 H 0.4672 0.6273 0.2272 0.048 Uiso 1 1 calc R . .
C156 C 0.4331(6) 0.6636(4) 0.1469(4) 0.043(3) Uani 1 1 d . . .
H156 H 0.4551 0.7015 0.1385 0.052 Uiso 1 1 calc R . .
C157 C 0.3928(6) 0.6521(4) 0.1059(4) 0.032(2) Uani 1 1 d . . .
C158 C 0.3608(6) 0.5957(4) 0.1202(4) 0.043(3) Uani 1 1 d . . .
H158 H 0.3325 0.5875 0.0940 0.052 Uiso 1 1 calc R . .
C159 C 0.3693(6) 0.5504(4) 0.1727(4) 0.038(3) Uani 1 1 d . . .
H159 H 0.3487 0.5121 0.1810 0.046 Uiso 1 1 calc R . .
C160 C 0.3903(6) 0.6980(4) 0.0467(4) 0.031(2) Uani 1 1 d . . .
C161 C 0.3829(6) 0.7598(4) 0.0421(4) 0.039(3) Uani 1 1 d . . .
H161 H 0.3753 0.7726 0.0768 0.047 Uiso 1 1 calc R . .
C162 C 0.3868(6) 0.8027(4) -0.0132(4) 0.037(3) Uani 1 1 d . . .
H162 H 0.3836 0.8440 -0.0159 0.044 Uiso 1 1 calc R . .
C163 C 0.3954(6) 0.7837(4) -0.0640(4) 0.030(2) Uani 1 1 d . . .
C164 C 0.4005(7) 0.7228(4) -0.0604(4) 0.050(3) Uani 1 1 d . . .
H164 H 0.4063 0.7102 -0.0950 0.060 Uiso 1 1 calc R . .
C165 C 0.3970(7) 0.6805(4) -0.0052(4) 0.047(3) Uani 1 1 d . . .
H165 H 0.3992 0.6393 -0.0028 0.057 Uiso 1 1 calc R . .
C166 C 0.4300(7) 0.8203(4) -0.1778(4) 0.045(3) Uani 1 1 d . . .
H166 H 0.4532 0.7838 -0.1859 0.054 Uiso 1 1 calc R . .
C167 C 0.4203(7) 0.8728(4) -0.2186(4) 0.042(3) Uani 1 1 d . . .
H167 H 0.4365 0.8793 -0.2603 0.050 Uiso 1 1 calc R . .
C168 C 0.3730(6) 0.8881(4) -0.1313(4) 0.032(2) Uani 1 1 d . . .
H168 H 0.3503 0.9066 -0.1005 0.038 Uiso 1 1 calc R . .
O1W O 0.0359(6) 0.7509(4) 0.3055(4) 0.094(3) Uani 1 1 d . . .
O2W O 0.7847(6) 0.0032(5) 0.8054(5) 0.120(4) Uani 1 1 d . . .
O3W O 1.0029(8) 0.1514(6) 0.8145(6) 0.167(5) Uani 1 1 d U . .
O4W O 0.3779(9) 0.2807(7) 0.1463(6) 0.193(6) Uani 1 1 d U . .
O5W O 0.7479(8) 0.0993(7) 0.6783(6) 0.172(5) Uani 1 1 d U . .
O6W O 0.1367(13) 0.5373(9) 0.6403(9) 0.276(9) Uani 1 1 d U . .


_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 O53 1.906(6) . ?
Cu1 O1 1.962(5) 2_565 ?
Cu1 O18 1.990(6) . ?
Cu1 O1 2.013(5) . ?
Cu1 Cu1 3.027(2) 2_565 ?
Cu1 Cu3 3.0482(18) 2_565 ?
Cu2 O3 1.936(5) . ?
Cu2 N8 1.948(7) . ?
Cu2 O13 1.989(6) . ?
Cu2 O12 2.023(6) . ?
Cu2 O54 2.183(6) . ?
Cu3 O17 1.945(6) 2_565 ?
Cu3 O10 1.946(6) 2_565 ?
Cu3 O1 1.995(5) . ?
Cu3 N4 2.006(7) . ?
Cu3 O55 2.289(5) . ?
Cu3 Cu1 3.0482(18) 2_565 ?
Cu4 O2 1.925(5) . ?
Cu4 O11 1.951(6) . ?
Cu4 O19 1.973(6) 2_565 ?
Cu4 O3 2.026(5) . ?
Cu4 O55 2.229(6) . ?
Cu4 Cu5 2.9989(15) . ?
Cu5 O3 1.943(5) . ?
Cu5 O26 1.960(5) . ?
Cu5 O14 1.971(6) . ?
Cu5 O2 2.012(5) . ?
Cu5 O22 2.218(6) . ?
Cu6 O2 1.934(5) 2_565 ?
Cu6 N1 1.957(7) 1_564 ?
Cu6 O20 2.008(6) . ?
Cu6 O25 2.028(6) 2_565 ?
Cu6 O23 2.175(6) 2_565 ?
Cu7 O24 1.923(6) . ?
Cu7 O33 1.944(5) . ?
Cu7 O5 1.953(5) . ?
Cu7 O4 1.997(5) . ?
Cu7 O27 2.403(6) . ?
Cu7 Cu9 2.9968(17) . ?
Cu8 N5 1.970(7) . ?
Cu8 O5 1.970(5) 1_564 ?
Cu8 O34 1.989(6) 1_564 ?
Cu8 O28 2.019(6) 1_564 ?
Cu8 O30 2.193(6) . ?
Cu9 O29 1.899(6) 1_546 ?
Cu9 O16 1.954(5) . ?
Cu9 O5 1.975(5) . ?
Cu9 O4 1.984(5) . ?
Cu10 O45 1.941(5) . ?
Cu10 O15 1.954(5) . ?
Cu10 O4 1.975(5) . ?
Cu10 N13 1.988(7) . ?
Cu10 O22 2.334(5) . ?
Cu11 O6 1.885(5) . ?
Cu11 O47 1.960(5) . ?
Cu11 O35 1.961(6) . ?
Cu11 O31 1.972(6) 1_546 ?
Cu12 O7 1.918(5) . ?
Cu12 O41 1.972(6) . ?
Cu12 N9 1.976(7) . ?
Cu12 O48 1.983(6) . ?
Cu12 O31 2.318(6) 1_546 ?
Cu13 O7 1.883(5) . ?
Cu13 O42 1.947(6) . ?
Cu13 O38 1.964(5) . ?
Cu13 O49 1.967(6) . ?
Cu14 O6 1.913(5) . ?
Cu14 N16 1.963(6) 1_546 ?
Cu14 O36 1.971(6) . ?
Cu14 O37 1.992(6) . ?
Cu14 O49 2.319(6) . ?
Cu15 O8 1.955(5) . ?
Cu15 N12 1.980(7) 2_666 ?
Cu15 O43 1.980(6) . ?
Cu15 O40 2.021(6) 2_657 ?
Cu15 O51 2.158(6) . ?
Cu16 O52 1.899(6) 2_657 ?
Cu16 O44 1.929(5) . ?
Cu16 O8 1.964(5) . ?
Cu16 O8 1.966(5) 2_657 ?
Cu16 O39 2.421(6) 2_657 ?
Cu16 Cu16 2.971(2) 2_657 ?
O1 Cu1 1.962(5) 2_565 ?
O2 Cu6 1.934(5) 2_565 ?
O5 Cu8 1.970(5) 1_546 ?
O8 Cu16 1.966(5) 2_657 ?
O9 C1 1.238(10) . ?
O10 C1 1.282(10) . ?
O10 Cu3 1.946(6) 2_565 ?
O11 C8 1.279(10) . ?
O12 C8 1.250(10) . ?
O13 C25 1.253(9) . ?
O14 C25 1.259(10) . ?
O15 C32 1.244(10) . ?
O16 C32 1.238(9) . ?
O17 C17 1.243(10) . ?
O17 Cu3 1.945(6) 2_565 ?
O18 C17 1.283(9) . ?
O19 C24 1.259(10) . ?
O19 Cu4 1.973(6) 2_565 ?
O20 C24 1.259(9) . ?
O21 C48 1.248(9) . ?
O22 C48 1.272(10) . ?
O23 C41 1.227(9) . ?
O23 Cu6 2.175(6) 2_565 ?
O24 C41 1.274(9) . ?
O25 C33 1.257(10) . ?
O25 Cu6 2.028(6) 2_565 ?
O26 C33 1.260(10) . ?
O27 C40 1.246(10) . ?
O28 C40 1.286(9) . ?
O28 Cu8 2.019(6) 1_546 ?
O29 C49 1.275(9) . ?
O29 Cu9 1.899(6) 1_564 ?
O30 C49 1.243(10) . ?
O31 C56 1.289(10) . ?
O31 Cu11 1.972(6) 1_564 ?
O31 Cu12 2.318(6) 1_564 ?
O32 C56 1.237(10) . ?
O33 C57 1.268(9) . ?
O34 C57 1.257(10) . ?
O34 Cu8 1.989(6) 1_546 ?
O35 C64 1.243(10) . ?
O36 C64 1.250(9) . ?
O37 C81 1.247(10) . ?
O38 C81 1.267(10) . ?
O39 C88 1.266(10) . ?
O39 Cu16 2.421(6) 2_657 ?
O40 C88 1.261(9) . ?
O40 Cu15 2.021(6) 2_657 ?
O41 C89 1.251(9) . ?
O42 C89 1.270(10) . ?
O43 C96 1.243(10) . ?
O44 C96 1.264(9) . ?
O45 C65 1.271(9) . ?
O46 C65 1.257(9) . ?
O47 C72 1.247(9) . ?
O48 C72 1.272(9) . ?
O49 C73 1.303(10) . ?
O50 C73 1.232(10) . ?
O51 C80 1.252(10) . ?
O52 C80 1.261(9) . ?
O52 Cu16 1.899(6) 2_657 ?
O53 C9 1.272(9) . ?
O54 C9 1.255(9) . ?
O55 C16 1.274(10) . ?
O56 C16 1.248(9) . ?
N1 C99 1.315(10) . ?
N1 C97 1.344(12) . ?
N1 Cu6 1.957(7) 1_546 ?
N2 C99 1.312(10) . ?
N2 C98 1.386(12) . ?
N2 C100 1.433(10) . ?
N3 C112 1.355(11) . ?
N3 C114 1.356(10) . ?
N3 C109 1.447(10) . ?
N4 C114 1.321(10) . ?
N4 C113 1.371(11) . ?
N5 C117 1.327(10) . ?
N5 C115 1.359(11) . ?
N6 C117 1.327(11) . ?
N6 C116 1.361(11) . ?
N6 C118 1.444(10) . ?
N7 C132 1.340(11) . ?
N7 C130 1.377(12) . ?
N7 C127 1.439(10) . ?
N8 C132 1.312(10) . ?
N8 C131 1.373(11) . ?
N9 C133 1.311(10) . ?
N9 C135 1.373(11) . ?
N10 C133 1.329(10) . ?
N10 C134 1.371(11) . ?
N10 C136 1.430(10) . ?
N11 C148 1.340(10) . ?
N11 C150 1.343(10) . ?
N11 C145 1.455(10) . ?
N12 C150 1.338(10) . ?
N12 C149 1.364(11) . ?
N12 Cu15 1.980(7) 2_666 ?
N13 C151 1.326(10) . ?
N13 C152 1.345(11) . ?
N14 C151 1.336(10) . ?
N14 C153 1.353(11) . ?
N14 C154 1.447(10) . ?
N15 C168 1.346(10) . ?
N15 C166 1.351(11) . ?
N15 C163 1.457(10) . ?
N16 C168 1.325(9) . ?
N16 C167 1.373(11) . ?
N16 Cu14 1.963(6) 1_564 ?
C1 C2 1.499(12) . ?
C2 C7 1.381(11) . ?
C2 C3 1.405(12) . ?
C3 C4 1.403(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(12) . ?
C9 C10 1.511(12) . ?
C10 C15 1.390(11) . ?
C10 C11 1.403(11) . ?
C11 C12 1.377(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(12) . ?
C17 C18 1.478(11) . ?
C18 C19 1.399(11) . ?
C18 C23 1.435(10) . ?
C19 C20 1.352(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.500(11) . ?
C25 C26 1.501(12) . ?
C26 C31 1.382(11) . ?
C26 C27 1.404(11) . ?
C27 C28 1.381(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.541(11) . ?
C33 C34 1.527(12) . ?
C34 C35 1.361(11) . ?
C34 C39 1.389(11) . ?
C35 C36 1.391(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.351(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.493(11) . ?
C41 C42 1.523(12) . ?
C42 C43 1.376(11) . ?
C42 C47 1.418(11) . ?
C43 C44 1.375(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.490(12) . ?
C49 C50 1.515(11) . ?
C50 C51 1.369(12) . ?
C50 C55 1.406(11) . ?
C51 C52 1.387(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.394(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.503(11) . ?
C57 C58 1.507(11) . ?
C58 C59 1.381(12) . ?
C58 C63 1.395(11) . ?
C59 C60 1.367(12) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.346(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.499(11) . ?
C65 C66 1.484(11) . ?
C66 C71 1.403(10) . ?
C66 C67 1.408(12) . ?
C67 C68 1.369(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.367(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.357(13) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(12) . ?
C70 H70 0.9300 . ?
C71 C72 1.516(11) . ?
C73 C74 1.498(11) . ?
C74 C75 1.391(12) . ?
C74 C79 1.405(10) . ?
C75 C76 1.368(12) . ?
C75 H75 0.9300 . ?
C76 C77 1.370(12) . ?
C76 H76 0.9300 . ?
C77 C78 1.377(12) . ?
C77 H77 0.9300 . ?
C78 C79 1.404(11) . ?
C78 H78 0.9300 . ?
C79 C80 1.491(12) . ?
C81 C82 1.500(11) . ?
C82 C83 1.379(11) . ?
C82 C87 1.403(10) . ?
C83 C84 1.371(12) . ?
C83 H83 0.9300 . ?
C84 C85 1.376(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.373(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.379(11) . ?
C86 H86 0.9300 . ?
C87 C88 1.491(11) . ?
C89 C90 1.493(12) . ?
C90 C91 1.389(11) . ?
C90 C95 1.418(11) . ?
C91 C92 1.366(12) . ?
C91 H91 0.9300 . ?
C92 C93 1.387(12) . ?
C92 H92 0.9300 . ?
C93 C94 1.364(11) . ?
C93 H93 0.9300 . ?
C94 C95 1.385(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.512(11) . ?
C97 C98 1.354(13) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C105 1.345(12) . ?
C100 C101 1.375(13) . ?
C101 C102 1.377(12) . ?
C101 H101 0.9300 . ?
C102 C103 1.390(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.388(13) . ?
C103 C106 1.477(11) . ?
C104 C105 1.369(12) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C107 1.362(12) . ?
C106 C111 1.375(12) . ?
C107 C108 1.389(12) . ?
C107 H107 0.9300 . ?
C108 C109 1.368(12) . ?
C108 H108 0.9300 . ?
C109 C110 1.371(12) . ?
C110 C111 1.365(11) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.354(12) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.354(12) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C119 1.357(12) . ?
C118 C123 1.373(12) . ?
C119 C120 1.387(11) . ?
C119 H119 0.9300 . ?
C120 C121 1.365(12) . ?
C120 H120 0.9300 . ?
C121 C122 1.384(12) . ?
C121 C124 1.500(11) . ?
C122 C123 1.390(11) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 C125 1.372(12) . ?
C124 C129 1.378(12) . ?
C125 C126 1.393(12) . ?
C125 H125 0.9300 . ?
C126 C127 1.392(12) . ?
C126 H126 0.9300 . ?
C127 C128 1.363(12) . ?
C128 C129 1.385(11) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C130 C131 1.333(12) . ?
C130 H130 0.9300 . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 H133 0.9300 . ?
C134 C135 1.353(12) . ?
C134 H134 0.9300 . ?
C135 H135 0.9300 . ?
C136 C137 1.363(12) . ?
C136 C141 1.382(13) . ?
C137 C138 1.381(11) . ?
C137 H137 0.9300 . ?
C138 C139 1.374(12) . ?
C138 H138 0.9300 . ?
C139 C140 1.385(12) . ?
C139 C142 1.482(10) . ?
C140 C141 1.388(11) . ?
C140 H140 0.9300 . ?
C141 H141 0.9300 . ?
C142 C143 1.393(12) . ?
C142 C147 1.396(12) . ?
C143 C144 1.380(11) . ?
C143 H143 0.9300 . ?
C144 C145 1.368(11) . ?
C144 H144 0.9300 . ?
C145 C146 1.383(11) . ?
C146 C147 1.384(11) . ?
C146 H146 0.9300 . ?
C147 H147 0.9300 . ?
C148 C149 1.356(12) . ?
C148 H148 0.9300 . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
C151 H151 0.9300 . ?
C152 C153 1.350(12) . ?
C152 H152 0.9300 . ?
C153 H153 0.9300 . ?
C154 C155 1.366(12) . ?
C154 C159 1.374(12) . ?
C155 C156 1.389(11) . ?
C155 H155 0.9300 . ?
C156 C157 1.401(12) . ?
C156 H156 0.9300 . ?
C157 C158 1.375(12) . ?
C157 C160 1.493(11) . ?
C158 C159 1.393(11) . ?
C158 H158 0.9300 . ?
C159 H159 0.9300 . ?
C160 C165 1.383(12) . ?
C160 C161 1.387(12) . ?
C161 C162 1.381(11) . ?
C161 H161 0.9300 . ?
C162 C163 1.372(12) . ?
C162 H162 0.9300 . ?
C163 C164 1.374(12) . ?
C164 C165 1.373(12) . ?
C164 H164 0.9300 . ?
C165 H165 0.9300 . ?
C166 C167 1.327(11) . ?
C166 H166 0.9300 . ?
C167 H167 0.9300 . ?
C168 H168 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O53 Cu1 O1 170.3(3) . 2_565 ?
O53 Cu1 O18 92.1(2) . . ?
O1 Cu1 O18 94.9(2) 2_565 . ?
O53 Cu1 O1 94.1(2) . . ?
O1 Cu1 O1 80.8(2) 2_565 . ?
O18 Cu1 O1 164.3(2) . . ?
O53 Cu1 Cu1 133.39(18) . 2_565 ?
O1 Cu1 Cu1 41.05(15) 2_565 2_565 ?
O18 Cu1 Cu1 134.05(17) . 2_565 ?
O1 Cu1 Cu1 39.80(15) . 2_565 ?
O53 Cu1 Cu3 135.80(19) . 2_565 ?
O1 Cu1 Cu3 40.02(16) 2_565 2_565 ?
O18 Cu1 Cu3 78.78(17) . 2_565 ?
O1 Cu1 Cu3 106.18(16) . 2_565 ?
Cu1 Cu1 Cu3 71.87(5) 2_565 2_565 ?
O3 Cu2 N8 170.5(3) . . ?
O3 Cu2 O13 93.7(2) . . ?
N8 Cu2 O13 90.1(3) . . ?
O3 Cu2 O12 84.6(2) . . ?
N8 Cu2 O12 87.4(3) . . ?
O13 Cu2 O12 145.8(3) . . ?
O3 Cu2 O54 91.8(2) . . ?
N8 Cu2 O54 95.7(3) . . ?
O13 Cu2 O54 105.2(3) . . ?
O12 Cu2 O54 109.0(2) . . ?
O17 Cu3 O10 158.3(3) 2_565 2_565 ?
O17 Cu3 O1 90.6(2) 2_565 . ?
O10 Cu3 O1 92.6(2) 2_565 . ?
O17 Cu3 N4 86.6(3) 2_565 . ?
O10 Cu3 N4 90.4(3) 2_565 . ?
O1 Cu3 N4 177.1(3) . . ?
O17 Cu3 O55 85.8(2) 2_565 . ?
O10 Cu3 O55 115.8(2) 2_565 . ?
O1 Cu3 O55 87.7(2) . . ?
N4 Cu3 O55 91.3(2) . . ?
O17 Cu3 Cu1 77.64(17) 2_565 2_565 ?
O10 Cu3 Cu1 91.38(18) 2_565 2_565 ?
O1 Cu3 Cu1 39.23(16) . 2_565 ?
N4 Cu3 Cu1 140.4(2) . 2_565 ?
O55 Cu3 Cu1 122.88(16) . 2_565 ?
O2 Cu4 O11 175.2(2) . . ?
O2 Cu4 O19 96.9(2) . 2_565 ?
O11 Cu4 O19 87.6(2) . 2_565 ?
O2 Cu4 O3 81.4(2) . . ?
O11 Cu4 O3 94.2(2) . . ?
O19 Cu4 O3 142.3(2) 2_565 . ?
O2 Cu4 O55 87.9(2) . . ?
O11 Cu4 O55 92.4(2) . . ?
O19 Cu4 O55 105.1(2) 2_565 . ?
O3 Cu4 O55 112.4(2) . . ?
O2 Cu4 Cu5 41.47(16) . . ?
O11 Cu4 Cu5 133.99(19) . . ?
O19 Cu4 Cu5 128.31(17) 2_565 . ?
O3 Cu4 Cu5 39.91(15) . . ?
O55 Cu4 Cu5 102.28(15) . . ?
O3 Cu5 O26 175.1(2) . . ?
O3 Cu5 O14 97.5(2) . . ?
O26 Cu5 O14 87.0(2) . . ?
O3 Cu5 O2 81.3(2) . . ?
O26 Cu5 O2 93.9(2) . . ?
O14 Cu5 O2 144.2(3) . . ?
O3 Cu5 O22 88.2(2) . . ?
O26 Cu5 O22 92.5(2) . . ?
O14 Cu5 O22 105.5(2) . . ?
O2 Cu5 O22 110.1(2) . . ?
O3 Cu5 Cu4 41.98(16) . . ?
O26 Cu5 Cu4 133.24(17) . . ?
O14 Cu5 Cu4 128.39(18) . . ?
O2 Cu5 Cu4 39.33(14) . . ?
O22 Cu5 Cu4 103.36(15) . . ?
O2 Cu6 N1 170.5(3) 2_565 1_564 ?
O2 Cu6 O20 94.0(2) 2_565 . ?
N1 Cu6 O20 90.4(3) 1_564 . ?
O2 Cu6 O25 84.6(2) 2_565 2_565 ?
N1 Cu6 O25 86.8(3) 1_564 2_565 ?
O20 Cu6 O25 143.4(3) . 2_565 ?
O2 Cu6 O23 92.3(2) 2_565 2_565 ?
N1 Cu6 O23 94.5(3) 1_564 2_565 ?
O20 Cu6 O23 107.1(3) . 2_565 ?
O25 Cu6 O23 109.4(2) 2_565 2_565 ?
O24 Cu7 O33 93.0(2) . . ?
O24 Cu7 O5 174.2(2) . . ?
O33 Cu7 O5 92.1(2) . . ?
O24 Cu7 O4 94.2(2) . . ?
O33 Cu7 O4 166.7(2) . . ?
O5 Cu7 O4 81.3(2) . . ?
O24 Cu7 O27 87.7(2) . . ?
O33 Cu7 O27 105.4(2) . . ?
O5 Cu7 O27 88.4(2) . . ?
O4 Cu7 O27 86.1(2) . . ?
O24 Cu7 Cu9 134.50(18) . . ?
O33 Cu7 Cu9 132.41(17) . . ?
O5 Cu7 Cu9 40.55(15) . . ?
O4 Cu7 Cu9 41.01(15) . . ?
O27 Cu7 Cu9 82.65(15) . . ?
N5 Cu8 O5 175.3(3) . 1_564 ?
N5 Cu8 O34 87.5(3) . 1_564 ?
O5 Cu8 O34 88.5(2) 1_564 1_564 ?
N5 Cu8 O28 91.9(3) . 1_564 ?
O5 Cu8 O28 92.8(2) 1_564 1_564 ?
O34 Cu8 O28 150.1(2) 1_564 1_564 ?
N5 Cu8 O30 95.6(3) . . ?
O5 Cu8 O30 84.6(2) 1_564 . ?
O34 Cu8 O30 122.7(2) 1_564 . ?
O28 Cu8 O30 87.1(2) 1_564 . ?
O29 Cu9 O16 89.5(2) 1_546 . ?
O29 Cu9 O5 96.0(2) 1_546 . ?
O16 Cu9 O5 169.5(2) . . ?
O29 Cu9 O4 177.0(2) 1_546 . ?
O16 Cu9 O4 93.6(2) . . ?
O5 Cu9 O4 81.0(2) . . ?
O29 Cu9 Cu7 135.76(18) 1_546 . ?
O16 Cu9 Cu7 133.15(17) . . ?
O5 Cu9 Cu7 39.99(14) . . ?
O4 Cu9 Cu7 41.32(15) . . ?
O45 Cu10 O15 155.5(3) . . ?
O45 Cu10 O4 92.4(2) . . ?
O15 Cu10 O4 90.5(2) . . ?
O45 Cu10 N13 92.7(3) . . ?
O15 Cu10 N13 86.0(3) . . ?
O4 Cu10 N13 174.3(2) . . ?
O45 Cu10 O22 120.0(2) . . ?
O15 Cu10 O22 84.5(2) . . ?
O4 Cu10 O22 86.4(2) . . ?
N13 Cu10 O22 88.8(2) . . ?
O6 Cu11 O47 166.9(2) . . ?
O6 Cu11 O35 91.3(2) . . ?
O47 Cu11 O35 83.8(2) . . ?
O6 Cu11 O31 93.0(2) . 1_546 ?
O47 Cu11 O31 93.1(2) . 1_546 ?
O35 Cu11 O31 173.3(3) . 1_546 ?
O7 Cu12 O41 88.1(2) . . ?
O7 Cu12 N9 167.2(3) . . ?
O41 Cu12 N9 88.9(3) . . ?
O7 Cu12 O48 89.5(2) . . ?
O41 Cu12 O48 160.5(3) . . ?
N9 Cu12 O48 89.1(3) . . ?
O7 Cu12 O31 85.5(2) . 1_546 ?
O41 Cu12 O31 105.9(3) . 1_546 ?
N9 Cu12 O31 107.3(3) . 1_546 ?
O48 Cu12 O31 93.2(2) . 1_546 ?
O7 Cu13 O42 91.8(2) . . ?
O7 Cu13 O38 168.9(2) . . ?
O42 Cu13 O38 83.3(2) . . ?
O7 Cu13 O49 92.6(2) . . ?
O42 Cu13 O49 175.2(3) . . ?
O38 Cu13 O49 92.7(2) . . ?
O6 Cu14 N16 165.1(3) . 1_546 ?
O6 Cu14 O36 87.7(2) . . ?
N16 Cu14 O36 89.7(3) 1_546 . ?
O6 Cu14 O37 88.6(2) . . ?
N16 Cu14 O37 89.5(3) 1_546 . ?
O36 Cu14 O37 162.6(3) . . ?
O6 Cu14 O49 88.3(2) . . ?
N16 Cu14 O49 106.6(3) 1_546 . ?
O36 Cu14 O49 104.8(2) . . ?
O37 Cu14 O49 92.1(2) . . ?
O8 Cu15 N12 173.7(2) . 2_666 ?
O8 Cu15 O43 88.4(2) . . ?
N12 Cu15 O43 87.3(3) 2_666 . ?
O8 Cu15 O40 93.6(2) . 2_657 ?
N12 Cu15 O40 92.6(3) 2_666 2_657 ?
O43 Cu15 O40 143.9(3) . 2_657 ?
O8 Cu15 O51 85.6(2) . . ?
N12 Cu15 O51 93.4(3) 2_666 . ?
O43 Cu15 O51 126.1(3) . . ?
O40 Cu15 O51 90.0(2) 2_657 . ?
O52 Cu16 O44 91.0(2) 2_657 . ?
O52 Cu16 O8 173.8(3) 2_657 . ?
O44 Cu16 O8 91.4(2) . . ?
O52 Cu16 O8 95.0(2) 2_657 2_657 ?
O44 Cu16 O8 169.3(2) . 2_657 ?
O8 Cu16 O8 81.8(2) . 2_657 ?
O52 Cu16 O39 93.4(2) 2_657 2_657 ?
O44 Cu16 O39 107.4(2) . 2_657 ?
O8 Cu16 O39 91.4(2) . 2_657 ?
O8 Cu16 O39 81.1(2) 2_657 2_657 ?
O52 Cu16 Cu16 135.64(18) 2_657 2_657 ?
O44 Cu16 Cu16 131.81(18) . 2_657 ?
O8 Cu16 Cu16 40.90(15) . 2_657 ?
O8 Cu16 Cu16 40.87(15) 2_657 2_657 ?
O39 Cu16 Cu16 85.07(15) 2_657 2_657 ?
Cu1 O1 Cu3 100.7(3) 2_565 . ?
Cu1 O1 Cu1 99.2(2) 2_565 . ?
Cu3 O1 Cu1 125.6(3) . . ?
Cu4 O2 Cu6 127.3(3) . 2_565 ?
Cu4 O2 Cu5 99.2(2) . . ?
Cu6 O2 Cu5 120.1(2) 2_565 . ?
Cu2 O3 Cu5 125.8(3) . . ?
Cu2 O3 Cu4 118.6(2) . . ?
Cu5 O3 Cu4 98.1(2) . . ?
Cu10 O4 Cu9 101.5(2) . . ?
Cu10 O4 Cu7 127.4(3) . . ?
Cu9 O4 Cu7 97.7(2) . . ?
Cu7 O5 Cu8 106.0(2) . 1_546 ?
Cu7 O5 Cu9 99.5(2) . . ?
Cu8 O5 Cu9 115.2(3) 1_546 . ?
Cu11 O6 Cu14 118.7(3) . . ?
Cu13 O7 Cu12 118.1(3) . . ?
Cu15 O8 Cu16 107.5(3) . . ?
Cu15 O8 Cu16 117.8(3) . 2_657 ?
Cu16 O8 Cu16 98.2(2) . 2_657 ?
C1 O10 Cu3 111.0(6) . 2_565 ?
C8 O11 Cu4 124.5(5) . . ?
C8 O12 Cu2 130.1(6) . . ?
C25 O13 Cu2 133.0(6) . . ?
C25 O14 Cu5 129.0(6) . . ?
C32 O15 Cu10 127.2(5) . . ?
C32 O16 Cu9 129.3(6) . . ?
C17 O17 Cu3 130.8(5) . 2_565 ?
C17 O18 Cu1 126.1(5) . . ?
C24 O19 Cu4 129.2(6) . 2_565 ?
C24 O20 Cu6 130.9(6) . . ?
C48 O22 Cu5 122.3(5) . . ?
C48 O22 Cu10 115.5(5) . . ?
Cu5 O22 Cu10 121.9(3) . . ?
C41 O23 Cu6 133.3(6) . 2_565 ?
C41 O24 Cu7 133.4(6) . . ?
C33 O25 Cu6 129.2(6) . 2_565 ?
C33 O26 Cu5 123.7(5) . . ?
C40 O27 Cu7 126.6(6) . . ?
C40 O28 Cu8 111.5(5) . 1_546 ?
C49 O29 Cu9 129.6(6) . 1_564 ?
C49 O30 Cu8 132.2(6) . . ?
C56 O31 Cu11 124.6(6) . 1_564 ?
C56 O31 Cu12 122.9(5) . 1_564 ?
Cu11 O31 Cu12 111.1(3) 1_564 1_564 ?
C57 O33 Cu7 130.1(6) . . ?
C57 O34 Cu8 130.2(5) . 1_546 ?
C64 O35 Cu11 128.5(6) . . ?
C64 O36 Cu14 127.4(6) . . ?
C81 O37 Cu14 137.5(6) . . ?
C81 O38 Cu13 125.9(5) . . ?
C88 O39 Cu16 124.0(5) . 2_657 ?
C88 O40 Cu15 120.0(6) . 2_657 ?
C89 O41 Cu12 126.5(6) . . ?
C89 O42 Cu13 129.1(6) . . ?
C96 O43 Cu15 129.5(5) . . ?
C96 O44 Cu16 129.8(6) . . ?
C65 O45 Cu10 116.9(5) . . ?
C72 O47 Cu11 125.4(5) . . ?
C72 O48 Cu12 135.3(6) . . ?
C73 O49 Cu13 126.5(5) . . ?
C73 O49 Cu14 119.4(5) . . ?
Cu13 O49 Cu14 111.0(3) . . ?
C80 O51 Cu15 133.6(6) . . ?
C80 O52 Cu16 130.9(6) . 2_657 ?
C9 O53 Cu1 133.9(6) . . ?
C9 O54 Cu2 135.7(6) . . ?
C16 O55 Cu4 121.6(5) . . ?
C16 O55 Cu3 115.6(5) . . ?
Cu4 O55 Cu3 122.4(3) . . ?
C99 N1 C97 105.6(7) . . ?
C99 N1 Cu6 122.1(6) . 1_546 ?
C97 N1 Cu6 132.3(6) . 1_546 ?
C99 N2 C98 106.0(8) . . ?
C99 N2 C100 128.0(8) . . ?
C98 N2 C100 125.6(8) . . ?
C112 N3 C114 107.4(7) . . ?
C112 N3 C109 128.8(8) . . ?
C114 N3 C109 123.3(7) . . ?
C114 N4 C113 107.1(7) . . ?
C114 N4 Cu3 119.9(6) . . ?
C113 N4 Cu3 132.7(6) . . ?
C117 N5 C115 103.7(7) . . ?
C117 N5 Cu8 122.2(6) . . ?
C115 N5 Cu8 133.9(6) . . ?
C117 N6 C116 108.0(7) . . ?
C117 N6 C118 125.0(7) . . ?
C116 N6 C118 126.9(7) . . ?
C132 N7 C130 106.1(7) . . ?
C132 N7 C127 126.1(8) . . ?
C130 N7 C127 127.8(8) . . ?
C132 N8 C131 105.3(7) . . ?
C132 N8 Cu2 124.6(6) . . ?
C131 N8 Cu2 130.1(6) . . ?
C133 N9 C135 105.3(7) . . ?
C133 N9 Cu12 127.9(7) . . ?
C135 N9 Cu12 126.6(6) . . ?
C133 N10 C134 107.7(7) . . ?
C133 N10 C136 127.3(8) . . ?
C134 N10 C136 125.0(8) . . ?
C148 N11 C150 108.0(7) . . ?
C148 N11 C145 129.3(7) . . ?
C150 N11 C145 122.7(7) . . ?
C150 N12 C149 105.7(7) . . ?
C150 N12 Cu15 121.3(6) . 2_666 ?
C149 N12 Cu15 133.0(6) . 2_666 ?
C151 N13 C152 105.9(7) . . ?
C151 N13 Cu10 120.3(6) . . ?
C152 N13 Cu10 133.8(6) . . ?
C151 N14 C153 106.5(7) . . ?
C151 N14 C154 124.7(7) . . ?
C153 N14 C154 128.4(8) . . ?
C168 N15 C166 106.4(7) . . ?
C168 N15 C163 126.1(8) . . ?
C166 N15 C163 127.4(8) . . ?
C168 N16 C167 105.1(7) . . ?
C168 N16 Cu14 126.6(6) . 1_564 ?
C167 N16 Cu14 128.2(5) . 1_564 ?
O9 C1 O10 123.8(8) . . ?
O9 C1 C2 121.0(8) . . ?
O10 C1 C2 115.2(8) . . ?
C7 C2 C3 120.6(8) . . ?
C7 C2 C1 120.3(8) . . ?
C3 C2 C1 119.1(8) . . ?
C4 C3 C2 118.4(10) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 119.8(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.7(10) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 118.8(9) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 119.6(9) . . ?
C2 C7 C8 124.5(8) . . ?
C6 C7 C8 115.9(8) . . ?
O12 C8 O11 124.9(9) . . ?
O12 C8 C7 117.3(8) . . ?
O11 C8 C7 117.7(8) . . ?
O54 C9 O53 125.0(8) . . ?
O54 C9 C10 117.1(8) . . ?
O53 C9 C10 117.6(8) . . ?
C15 C10 C11 120.0(9) . . ?
C15 C10 C9 118.8(8) . . ?
C11 C10 C9 121.1(8) . . ?
C12 C11 C10 119.9(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.8(9) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.3(10) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.2(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 119.7(9) . . ?
C10 C15 C16 120.7(8) . . ?
C14 C15 C16 119.4(8) . . ?
O56 C16 O55 125.2(8) . . ?
O56 C16 C15 119.5(8) . . ?
O55 C16 C15 115.3(7) . . ?
O17 C17 O18 126.1(8) . . ?
O17 C17 C18 115.5(7) . . ?
O18 C17 C18 118.2(7) . . ?
C19 C18 C23 117.8(8) . . ?
C19 C18 C17 119.9(7) . . ?
C23 C18 C17 121.6(7) . . ?
C20 C19 C18 121.1(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.8(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.0(9) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 121.5(8) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 119.7(8) . . ?
C22 C23 C24 117.9(7) . . ?
C18 C23 C24 122.3(7) . . ?
O20 C24 O19 126.2(8) . . ?
O20 C24 C23 117.7(8) . . ?
O19 C24 C23 116.1(7) . . ?
O13 C25 O14 125.0(8) . . ?
O13 C25 C26 117.6(7) . . ?
O14 C25 C26 117.3(8) . . ?
C31 C26 C27 118.6(8) . . ?
C31 C26 C25 122.7(7) . . ?
C27 C26 C25 118.5(7) . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.8(10) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 120.0(8) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(8) . . ?
C26 C31 C32 122.4(8) . . ?
C30 C31 C32 116.9(7) . . ?
O16 C32 O15 127.5(8) . . ?
O16 C32 C31 119.7(8) . . ?
O15 C32 C31 112.7(7) . . ?
O25 C33 O26 126.5(8) . . ?
O25 C33 C34 115.6(8) . . ?
O26 C33 C34 117.7(8) . . ?
C35 C34 C39 121.4(8) . . ?
C35 C34 C33 117.0(7) . . ?
C39 C34 C33 121.6(7) . . ?
C34 C35 C36 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.5(9) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 122.3(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 117.4(8) . . ?
C38 C39 C40 121.4(7) . . ?
C34 C39 C40 121.2(8) . . ?
O27 C40 O28 123.7(8) . . ?
O27 C40 C39 120.7(7) . . ?
O28 C40 C39 115.7(8) . . ?
O23 C41 O24 125.2(9) . . ?
O23 C41 C42 116.6(8) . . ?
O24 C41 C42 117.9(8) . . ?
C43 C42 C47 120.2(9) . . ?
C43 C42 C41 121.6(8) . . ?
C47 C42 C41 118.1(7) . . ?
C44 C43 C42 120.6(10) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.5(10) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 118.9(11) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 121.9(11) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C42 117.8(8) . . ?
C46 C47 C48 122.4(9) . . ?
C42 C47 C48 119.5(8) . . ?
O21 C48 O22 124.7(8) . . ?
O21 C48 C47 120.0(8) . . ?
O22 C48 C47 115.2(7) . . ?
O30 C49 O29 127.7(8) . . ?
O30 C49 C50 118.2(8) . . ?
O29 C49 C50 114.1(8) . . ?
C51 C50 C55 118.7(8) . . ?
C51 C50 C49 119.9(8) . . ?
C55 C50 C49 120.9(7) . . ?
C50 C51 C52 121.8(9) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C53 118.8(10) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C54 C53 C52 120.0(9) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.9(9) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C50 119.7(8) . . ?
C54 C55 C56 121.0(8) . . ?
C50 C55 C56 119.4(8) . . ?
O32 C56 O31 126.3(8) . . ?
O32 C56 C55 117.7(8) . . ?
O31 C56 C55 116.0(8) . . ?
O34 C57 O33 125.5(8) . . ?
O34 C57 C58 118.1(7) . . ?
O33 C57 C58 116.3(8) . . ?
C59 C58 C63 119.6(8) . . ?
C59 C58 C57 117.0(7) . . ?
C63 C58 C57 123.3(8) . . ?
C60 C59 C58 120.6(8) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 119.4(9) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C60 121.0(9) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 121.3(8) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C58 118.1(8) . . ?
C62 C63 C64 118.2(7) . . ?
C58 C63 C64 123.7(7) . . ?
O35 C64 O36 126.8(8) . . ?
O35 C64 C63 117.7(7) . . ?
O36 C64 C63 115.4(7) . . ?
O46 C65 O45 124.5(7) . . ?
O46 C65 C66 120.2(7) . . ?
O45 C65 C66 115.3(7) . . ?
C71 C66 C67 118.1(8) . . ?
C71 C66 C65 122.4(7) . . ?
C67 C66 C65 119.4(7) . . ?
C68 C67 C66 121.2(8) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C69 C68 C67 119.7(9) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 121.0(10) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 120.9(9) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C70 C71 C66 119.0(8) . . ?
C70 C71 C72 115.5(7) . . ?
C66 C71 C72 125.5(7) . . ?
O47 C72 O48 126.9(8) . . ?
O47 C72 C71 119.3(8) . . ?
O48 C72 C71 113.5(7) . . ?
O50 C73 O49 125.4(8) . . ?
O50 C73 C74 118.6(8) . . ?
O49 C73 C74 116.0(8) . . ?
C75 C74 C79 119.0(8) . . ?
C75 C74 C73 120.8(7) . . ?
C79 C74 C73 120.0(8) . . ?
C76 C75 C74 121.2(8) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.5(9) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 121.7(9) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C79 119.2(8) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C78 C79 C74 119.3(8) . . ?
C78 C79 C80 119.1(7) . . ?
C74 C79 C80 121.3(8) . . ?
O51 C80 O52 126.8(8) . . ?
O51 C80 C79 118.0(8) . . ?
O52 C80 C79 115.1(8) . . ?
O37 C81 O38 125.1(8) . . ?
O37 C81 C82 114.8(8) . . ?
O38 C81 C82 119.8(8) . . ?
C83 C82 C87 118.6(8) . . ?
C83 C82 C81 117.0(7) . . ?
C87 C82 C81 124.4(7) . . ?
C84 C83 C82 122.5(8) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 118.8(9) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 H84 120.6 . . ?
C86 C85 C84 119.7(9) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 C87 122.1(8) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?
C86 C87 C82 118.3(8) . . ?
C86 C87 C88 119.1(7) . . ?
C82 C87 C88 122.6(7) . . ?
O40 C88 O39 124.2(7) . . ?
O40 C88 C87 116.0(8) . . ?
O39 C88 C87 119.8(7) . . ?
O41 C89 O42 126.2(8) . . ?
O41 C89 C90 115.1(8) . . ?
O42 C89 C90 118.6(7) . . ?
C91 C90 C95 118.5(8) . . ?
C91 C90 C89 118.5(7) . . ?
C95 C90 C89 122.8(8) . . ?
C92 C91 C90 121.3(8) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C93 120.3(8) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C94 C93 C92 119.3(9) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C93 C94 C95 122.0(8) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 H94 119.0 . . ?
C94 C95 C90 118.5(8) . . ?
C94 C95 C96 118.0(7) . . ?
C90 C95 C96 123.0(8) . . ?
O43 C96 O44 127.4(8) . . ?
O43 C96 C95 117.7(8) . . ?
O44 C96 C95 114.8(8) . . ?
N1 C97 C98 109.7(9) . . ?
N1 C97 H97 125.1 . . ?
C98 C97 H97 125.1 . . ?
C97 C98 N2 105.8(10) . . ?
C97 C98 H98 127.1 . . ?
N2 C98 H98 127.1 . . ?
N2 C99 N1 112.7(8) . . ?
N2 C99 H99 123.7 . . ?
N1 C99 H99 123.7 . . ?
C105 C100 C101 119.3(9) . . ?
C105 C100 N2 121.6(9) . . ?
C101 C100 N2 119.1(9) . . ?
C100 C101 C102 120.4(9) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C101 C102 C103 121.5(10) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C104 C103 C102 115.6(8) . . ?
C104 C103 C106 121.6(9) . . ?
C102 C103 C106 122.8(9) . . ?
C105 C104 C103 122.9(9) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C100 C105 C104 120.3(10) . . ?
C100 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C107 C106 C111 116.9(8) . . ?
C107 C106 C103 123.0(8) . . ?
C111 C106 C103 120.1(8) . . ?
C106 C107 C108 122.8(9) . . ?
C106 C107 H107 118.6 . . ?
C108 C107 H107 118.6 . . ?
C109 C108 C107 118.1(9) . . ?
C109 C108 H108 120.9 . . ?
C107 C108 H108 120.9 . . ?
C108 C109 C110 120.4(8) . . ?
C108 C109 N3 121.1(8) . . ?
C110 C109 N3 118.4(8) . . ?
C111 C110 C109 119.6(9) . . ?
C111 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C110 C111 C106 122.1(9) . . ?
C110 C111 H111 119.0 . . ?
C106 C111 H111 119.0 . . ?
C113 C112 N3 107.4(9) . . ?
C113 C112 H112 126.3 . . ?
N3 C112 H112 126.3 . . ?
C112 C113 N4 108.3(8) . . ?
C112 C113 H113 125.9 . . ?
N4 C113 H113 125.9 . . ?
N4 C114 N3 109.7(8) . . ?
N4 C114 H114 125.1 . . ?
N3 C114 H114 125.1 . . ?
C116 C115 N5 111.8(8) . . ?
C116 C115 H115 124.1 . . ?
N5 C115 H115 124.1 . . ?
C115 C116 N6 104.5(8) . . ?
C115 C116 H116 127.7 . . ?
N6 C116 H116 127.7 . . ?
N6 C117 N5 112.0(8) . . ?
N6 C117 H117 124.0 . . ?
N5 C117 H117 124.0 . . ?
C119 C118 C123 120.3(8) . . ?
C119 C118 N6 117.8(8) . . ?
C123 C118 N6 121.9(8) . . ?
C118 C119 C120 119.6(9) . . ?
C118 C119 H119 120.2 . . ?
C120 C119 H119 120.2 . . ?
C121 C120 C119 122.1(9) . . ?
C121 C120 H120 119.0 . . ?
C119 C120 H120 119.0 . . ?
C120 C121 C122 117.0(8) . . ?
C120 C121 C124 121.0(8) . . ?
C122 C121 C124 122.0(8) . . ?
C121 C122 C123 121.8(8) . . ?
C121 C122 H122 119.1 . . ?
C123 C122 H122 119.1 . . ?
C118 C123 C122 119.0(8) . . ?
C118 C123 H123 120.5 . . ?
C122 C123 H123 120.5 . . ?
C125 C124 C129 118.5(8) . . ?
C125 C124 C121 120.0(8) . . ?
C129 C124 C121 121.5(8) . . ?
C124 C125 C126 122.3(9) . . ?
C124 C125 H125 118.9 . . ?
C126 C125 H125 118.9 . . ?
C127 C126 C125 117.8(9) . . ?
C127 C126 H126 121.1 . . ?
C125 C126 H126 121.1 . . ?
C128 C127 C126 120.4(8) . . ?
C128 C127 N7 121.2(8) . . ?
C126 C127 N7 118.4(8) . . ?
C127 C128 C129 120.6(8) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 H128 119.7 . . ?
C124 C129 C128 120.3(9) . . ?
C124 C129 H129 119.8 . . ?
C128 C129 H129 119.8 . . ?
C131 C130 N7 106.9(9) . . ?
C131 C130 H130 126.6 . . ?
N7 C130 H130 126.6 . . ?
C130 C131 N8 109.8(8) . . ?
C130 C131 H131 125.1 . . ?
N8 C131 H131 125.1 . . ?
N8 C132 N7 111.9(8) . . ?
N8 C132 H132 124.0 . . ?
N7 C132 H132 124.0 . . ?
N9 C133 N10 111.7(9) . . ?
N9 C133 H133 124.1 . . ?
N10 C133 H133 124.1 . . ?
C135 C134 N10 105.4(8) . . ?
C135 C134 H134 127.3 . . ?
N10 C134 H134 127.3 . . ?
C134 C135 N9 109.9(8) . . ?
C134 C135 H135 125.0 . . ?
N9 C135 H135 125.0 . . ?
C137 C136 C141 119.6(8) . . ?
C137 C136 N10 120.7(8) . . ?
C141 C136 N10 119.7(8) . . ?
C136 C137 C138 119.7(9) . . ?
C136 C137 H137 120.1 . . ?
C138 C137 H137 120.1 . . ?
C139 C138 C137 122.4(9) . . ?
C139 C138 H138 118.8 . . ?
C137 C138 H138 118.8 . . ?
C138 C139 C140 117.1(8) . . ?
C138 C139 C142 121.1(8) . . ?
C140 C139 C142 121.8(8) . . ?
C139 C140 C141 121.3(9) . . ?
C139 C140 H140 119.4 . . ?
C141 C140 H140 119.4 . . ?
C136 C141 C140 119.7(9) . . ?
C136 C141 H141 120.1 . . ?
C140 C141 H141 120.1 . . ?
C143 C142 C147 116.9(8) . . ?
C143 C142 C139 122.7(8) . . ?
C147 C142 C139 120.1(8) . . ?
C144 C143 C142 122.6(8) . . ?
C144 C143 H143 118.7 . . ?
C142 C143 H143 118.7 . . ?
C145 C144 C143 118.7(8) . . ?
C145 C144 H144 120.6 . . ?
C143 C144 H144 120.6 . . ?
C144 C145 C146 121.1(7) . . ?
C144 C145 N11 120.3(7) . . ?
C146 C145 N11 118.6(7) . . ?
C145 C146 C147 119.3(8) . . ?
C145 C146 H146 120.4 . . ?
C147 C146 H146 120.4 . . ?
C146 C147 C142 121.3(8) . . ?
C146 C147 H147 119.3 . . ?
C142 C147 H147 119.3 . . ?
N11 C148 C149 107.1(8) . . ?
N11 C148 H148 126.5 . . ?
C149 C148 H148 126.5 . . ?
C148 C149 N12 109.1(8) . . ?
C148 C149 H149 125.5 . . ?
N12 C149 H149 125.5 . . ?
N12 C150 N11 110.1(8) . . ?
N12 C150 H150 125.0 . . ?
N11 C150 H150 125.0 . . ?
N13 C151 N14 111.1(8) . . ?
N13 C151 H151 124.5 . . ?
N14 C151 H151 124.5 . . ?
N13 C152 C153 109.3(8) . . ?
N13 C152 H152 125.4 . . ?
C153 C152 H152 125.4 . . ?
C152 C153 N14 107.2(9) . . ?
C152 C153 H153 126.4 . . ?
N14 C153 H153 126.4 . . ?
C155 C154 C159 121.4(8) . . ?
C155 C154 N14 121.3(8) . . ?
C159 C154 N14 117.3(8) . . ?
C154 C155 C156 119.5(9) . . ?
C154 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
C155 C156 C157 120.8(9) . . ?
C155 C156 H156 119.6 . . ?
C157 C156 H156 119.6 . . ?
C158 C157 C156 117.8(8) . . ?
C158 C157 C160 121.2(8) . . ?
C156 C157 C160 120.9(8) . . ?
C157 C158 C159 122.0(9) . . ?
C157 C158 H158 119.0 . . ?
C159 C158 H158 119.0 . . ?
C154 C159 C158 118.5(8) . . ?
C154 C159 H159 120.7 . . ?
C158 C159 H159 120.7 . . ?
C165 C160 C161 118.0(8) . . ?
C165 C160 C157 121.4(8) . . ?
C161 C160 C157 120.6(9) . . ?
C162 C161 C160 121.1(9) . . ?
C162 C161 H161 119.4 . . ?
C160 C161 H161 119.4 . . ?
C163 C162 C161 119.3(8) . . ?
C163 C162 H162 120.4 . . ?
C161 C162 H162 120.4 . . ?
C162 C163 C164 120.7(8) . . ?
C162 C163 N15 119.1(8) . . ?
C164 C163 N15 120.2(8) . . ?
C165 C164 C163 119.5(9) . . ?
C165 C164 H164 120.3 . . ?
C163 C164 H164 120.3 . . ?
C164 C165 C160 121.3(9) . . ?
C164 C165 H165 119.3 . . ?
C160 C165 H165 119.3 . . ?
C167 C166 N15 108.0(8) . . ?
C167 C166 H166 126.0 . . ?
N15 C166 H166 126.0 . . ?
C166 C167 N16 109.4(8) . . ?
C166 C167 H167 125.3 . . ?
N16 C167 H167 125.3 . . ?
N16 C168 N15 111.0(8) . . ?
N16 C168 H168 124.5 . . ?
N15 C168 H168 124.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 999643'
