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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C70 H74 Cu6 N10 O8, 3(C4 H10 O), 2(C3 H7 N O), 4(Cl O4)'
_chemical_formula_sum            'C88 H118 Cl4 Cu6 N12 O29'
_chemical_formula_weight         2331.04

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'
Cl Cl 0.1484 0.1585 '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   P1

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

_cell_length_a                   12.193(8)
_cell_length_b                   13.320(9)
_cell_length_c                   19.035(17)
_cell_angle_alpha                107.282(12)
_cell_angle_beta                 96.731(11)
_cell_angle_gamma                107.393(8)
_cell_volume                     2744(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4695
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.19

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16654
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.36
_reflns_number_total             11899
_reflns_number_gt                6315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11899
_refine_ls_number_parameters     677
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          2.192
_refine_ls_shift/su_mean         0.041

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 -0.04793(5) 0.43147(5) 0.41049(4) 0.0362(2) Uani 1 1 d . . .
Cu2 Cu 0.09567(5) 0.46235(5) 0.29425(4) 0.0372(2) Uani 1 1 d . . .
Cu3 Cu 0.18891(5) 0.64692(5) 0.48588(4) 0.03492(19) Uani 1 1 d . . .
O1 O 0.2132(3) 0.6167(3) 0.5820(2) 0.0410(9) Uani 1 1 d . . .
O2 O -0.0651(3) 0.4531(3) 0.3140(2) 0.0470(10) Uani 1 1 d . . .
O3 O 0.1184(3) 0.4702(3) 0.3995(2) 0.0349(9) Uani 1 1 d . . .
O4 O 0.0265(3) 0.6111(3) 0.5000(2) 0.0359(9) Uani 1 1 d . . .
O5 O 0.1127(4) 0.2414(4) 0.4863(3) 0.0841(16) Uani 1 1 d . . .
O6 O 0.2623(4) 0.3555(4) 0.4484(3) 0.0875(16) Uani 1 1 d . . .
O7 O 0.3104(4) 0.2753(5) 0.5361(3) 0.0932(17) Uani 1 1 d . . .
O8 O 0.2235(5) 0.1644(4) 0.4118(3) 0.1009(18) Uani 1 1 d . . .
O9 O 0.0367(17) 0.8207(16) 0.1645(8) 0.165(8) Uani 0.452(10) 1 d PDU A 1
O9A O -0.0728(12) 0.7923(13) 0.0979(10) 0.223(7) Uani 0.548(10) 1 d PDU A 2
O10 O 0.0121(18) 0.8299(13) 0.0514(10) 0.164(7) Uani 0.452(10) 1 d PDU A 1
O10A O 0.0973(14) 0.8349(12) 0.0513(8) 0.163(6) Uani 0.548(10) 1 d PDU A 2
O11 O -0.0513(14) 0.6685(13) 0.0666(11) 0.170(8) Uani 0.452(10) 1 d PDU A 1
O11A O 0.1062(13) 0.8076(12) 0.1674(7) 0.152(6) Uani 0.548(10) 1 d PDU A 2
O12 O 0.1376(14) 0.7552(15) 0.0855(10) 0.192(7) Uani 0.452(10) 1 d PDU A 1
O12A O 0.0097(14) 0.6541(9) 0.0546(8) 0.151(6) Uani 0.548(10) 1 d PDU A 2
O13 O 0.6186(5) 0.9721(4) 0.4052(4) 0.1004(19) Uani 1 1 d . . .
O14 O 0.3867(7) 0.4285(8) 0.1395(6) 0.154(3) Uani 1 1 d . . .
Cl1 Cl 0.22738(13) 0.25886(13) 0.47121(10) 0.0565(5) Uani 1 1 d . . .
Cl2 Cl 0.0366(3) 0.77025(18) 0.09234(16) 0.1111(9) Uani 0.452(10) 1 d PD A 1
Cl2A Cl 0.0366(3) 0.77025(18) 0.09234(16) 0.1111(9) Uani 0.548(10) 1 d PD A 2
N1 N 0.1952(4) 0.7565(3) 0.4334(3) 0.0375(11) Uani 1 1 d . . .
N2 N 0.3613(3) 0.6809(3) 0.4775(3) 0.0350(11) Uani 1 1 d . . .
N3 N 0.0972(4) 0.3008(4) 0.2378(3) 0.0503(13) Uani 1 1 d . . .
N4 N 0.0489(4) 0.4577(3) 0.1886(2) 0.0408(11) Uani 1 1 d . . .
N5 N 0.2479(3) 0.5923(3) 0.2947(3) 0.0354(11) Uani 1 1 d . . .
N6 N 0.7981(6) 0.9962(6) 0.3762(5) 0.104(3) Uani 1 1 d . . .
C1 C 0.3068(4) 0.7005(4) 0.6376(3) 0.0410(14) Uani 1 1 d . . .
C2 C 0.2944(5) 0.7570(5) 0.7085(3) 0.0520(16) Uani 1 1 d . . .
H2 H 0.2212 0.7381 0.7208 0.062 Uiso 1 1 calc R . .
C3 C 0.3912(6) 0.8416(5) 0.7611(4) 0.0631(19) Uani 1 1 d . . .
H3 H 0.3834 0.8770 0.8094 0.076 Uiso 1 1 calc R . .
C4 C 0.5007(6) 0.8742(5) 0.7421(4) 0.0630(19) Uani 1 1 d . . .
C5 C 0.6088(7) 0.9711(7) 0.8007(5) 0.109(3) Uani 1 1 d . . .
H5A H 0.6704 0.9429 0.8108 0.163 Uiso 1 1 calc R . .
H5B H 0.5855 1.0004 0.8468 0.163 Uiso 1 1 calc R . .
H5C H 0.6370 1.0299 0.7808 0.163 Uiso 1 1 calc R . .
C6 C 0.5122(5) 0.8188(5) 0.6729(3) 0.0530(16) Uani 1 1 d . . .
H6 H 0.5855 0.8394 0.6609 0.064 Uiso 1 1 calc R . .
C7 C 0.4174(4) 0.7318(4) 0.6187(3) 0.0423(14) Uani 1 1 d . . .
C8 C 0.4309(5) 0.6677(5) 0.5433(3) 0.0466(15) Uani 1 1 d . . .
H8A H 0.4060 0.5887 0.5371 0.056 Uiso 1 1 calc R . .
H8B H 0.5138 0.6924 0.5421 0.056 Uiso 1 1 calc R . .
C9 C 0.4006(5) 0.8012(4) 0.4827(3) 0.0442(15) Uani 1 1 d . . .
H9A H 0.4727 0.8197 0.4647 0.053 Uiso 1 1 calc R . .
H9B H 0.4168 0.8497 0.5349 0.053 Uiso 1 1 calc R . .
C10 C 0.3066(5) 0.8204(4) 0.4361(3) 0.0394(14) Uani 1 1 d . . .
C11 C 0.3265(6) 0.8958(4) 0.3982(4) 0.0554(18) Uani 1 1 d . . .
H11 H 0.4030 0.9403 0.4009 0.066 Uiso 1 1 calc R . .
C12 C 0.2310(7) 0.9042(6) 0.3560(4) 0.070(2) Uani 1 1 d . . .
H12 H 0.2440 0.9543 0.3301 0.083 Uiso 1 1 calc R . .
C13 C 0.1185(6) 0.8399(6) 0.3522(4) 0.0618(18) Uani 1 1 d . . .
H13 H 0.0541 0.8452 0.3240 0.074 Uiso 1 1 calc R . .
C14 C 0.1035(5) 0.7663(5) 0.3918(4) 0.0543(17) Uani 1 1 d . . .
H14 H 0.0272 0.7218 0.3896 0.065 Uiso 1 1 calc R . .
C15 C 0.3824(4) 0.6071(4) 0.4070(3) 0.0365(13) Uani 1 1 d . . .
H15A H 0.4636 0.6107 0.4171 0.044 Uiso 1 1 calc R . .
H15B H 0.3322 0.5300 0.3965 0.044 Uiso 1 1 calc R . .
C16 C 0.3603(4) 0.6359(4) 0.3387(3) 0.0366(13) Uani 1 1 d . . .
C17 C 0.4514(5) 0.7067(4) 0.3198(3) 0.0450(15) Uani 1 1 d . . .
H17 H 0.5278 0.7329 0.3488 0.054 Uiso 1 1 calc R . .
C18 C 0.4306(5) 0.7385(5) 0.2586(4) 0.0540(17) Uani 1 1 d . . .
H18 H 0.4919 0.7870 0.2467 0.065 Uiso 1 1 calc R . .
C19 C 0.3163(5) 0.6970(5) 0.2149(4) 0.0519(16) Uani 1 1 d . . .
H19 H 0.2991 0.7177 0.1736 0.062 Uiso 1 1 calc R . .
C20 C 0.2284(5) 0.6236(4) 0.2347(3) 0.0418(14) Uani 1 1 d . . .
C21 C 0.1033(5) 0.5730(5) 0.1882(3) 0.0501(15) Uani 1 1 d . . .
H21A H 0.0582 0.6188 0.2091 0.060 Uiso 1 1 calc R . .
H21B H 0.1032 0.5707 0.1368 0.060 Uiso 1 1 calc R . .
C22 C -0.0836(5) 0.4171(5) 0.1604(3) 0.0529(16) Uani 1 1 d . . .
H22A H -0.1014 0.4146 0.1088 0.063 Uiso 1 1 calc R . .
H22B H -0.1179 0.3413 0.1604 0.063 Uiso 1 1 calc R . .
C23 C -0.1386(5) 0.4903(5) 0.2075(3) 0.0465(15) Uani 1 1 d . . .
C24 C -0.1971(6) 0.5485(6) 0.1775(4) 0.0638(18) Uani 1 1 d . . .
H24 H -0.1990 0.5419 0.1273 0.077 Uiso 1 1 calc R . .
C25 C -0.2513(6) 0.6140(7) 0.2167(5) 0.076(2) Uani 1 1 d . . .
C26 C -0.3050(9) 0.6861(9) 0.1865(6) 0.120(4) Uani 1 1 d . . .
H26A H -0.2939 0.6778 0.1362 0.180 Uiso 1 1 calc R . .
H26B H -0.2671 0.7634 0.2185 0.180 Uiso 1 1 calc R . .
H26C H -0.3878 0.6629 0.1855 0.180 Uiso 1 1 calc R . .
C27 C -0.2489(6) 0.6190(6) 0.2926(4) 0.068(2) Uani 1 1 d . . .
H27 H -0.2868 0.6614 0.3214 0.082 Uiso 1 1 calc R . .
C28 C -0.1918(5) 0.5625(5) 0.3244(4) 0.0520(16) Uani 1 1 d . . .
H28 H -0.1930 0.5658 0.3738 0.062 Uiso 1 1 calc R . .
C29 C -0.1328(5) 0.5007(4) 0.2830(3) 0.0417(14) Uani 1 1 d . . .
C30 C 0.0977(5) 0.3809(5) 0.1394(3) 0.0502(16) Uani 1 1 d . . .
H30A H 0.1789 0.4218 0.1408 0.060 Uiso 1 1 calc R . .
H30B H 0.0529 0.3532 0.0877 0.060 Uiso 1 1 calc R . .
C31 C 0.0925(5) 0.2827(5) 0.1650(4) 0.0555(17) Uani 1 1 d . . .
C32 C 0.0871(7) 0.1789(6) 0.1159(4) 0.081(2) Uani 1 1 d . . .
H32 H 0.0833 0.1657 0.0648 0.097 Uiso 1 1 calc R . .
C33 C 0.0875(9) 0.0952(6) 0.1464(7) 0.116(4) Uani 1 1 d . . .
H33 H 0.0829 0.0248 0.1150 0.139 Uiso 1 1 calc R . .
C34 C 0.0947(8) 0.1161(7) 0.2211(5) 0.094(3) Uani 1 1 d . . .
H34 H 0.0970 0.0620 0.2422 0.113 Uiso 1 1 calc R . .
C35 C 0.0983(7) 0.2177(5) 0.2634(4) 0.070(2) Uani 1 1 d . . .
H35 H 0.1018 0.2317 0.3146 0.084 Uiso 1 1 calc R . .
C36 C 0.8687(15) 1.0280(18) 0.3153(11) 0.273(11) Uani 1 1 d . . .
H36A H 0.9289 1.1010 0.3388 0.410 Uiso 1 1 calc R . .
H36B H 0.8150 1.0287 0.2744 0.410 Uiso 1 1 calc R . .
H36C H 0.9045 0.9734 0.2961 0.410 Uiso 1 1 calc R . .
C37 C 0.8616(19) 0.9647(13) 0.4257(10) 0.266(12) Uani 1 1 d . . .
H37A H 0.8090 0.9246 0.4500 0.399 Uiso 1 1 calc R . .
H37B H 0.9203 1.0304 0.4631 0.399 Uiso 1 1 calc R . .
H37C H 0.8994 0.9171 0.3982 0.399 Uiso 1 1 calc R . .
C38 C 0.6919(11) 0.9901(11) 0.3806(12) 0.284(14) Uani 1 1 d . . .
H38 H 0.6670 1.0140 0.3424 0.341 Uiso 1 1 calc R . .
C39 C 0.3471(16) 0.4840(17) 0.0396(10) 0.225(10) Uani 1 1 d . . .
H39A H 0.2829 0.4904 0.0633 0.338 Uiso 1 1 calc R . .
H39B H 0.3207 0.4617 -0.0141 0.338 Uiso 1 1 calc R . .
H39C H 0.4105 0.5553 0.0582 0.338 Uiso 1 1 calc R . .
C40 C 0.388(2) 0.401(2) 0.0568(15) 0.245(11) Uani 1 1 d . . .
H40A H 0.3345 0.3251 0.0270 0.294 Uiso 1 1 calc R . .
H40B H 0.4665 0.4090 0.0485 0.294 Uiso 1 1 calc R . .
C41 C 0.4358(12) 0.3926(11) 0.2497(10) 0.166(6) Uani 1 1 d . . .
H41A H 0.4850 0.4687 0.2790 0.248 Uiso 1 1 calc R . .
H41B H 0.4622 0.3423 0.2683 0.248 Uiso 1 1 calc R . .
H41C H 0.3556 0.3819 0.2537 0.248 Uiso 1 1 calc R . .
C42 C 0.4424(13) 0.3695(12) 0.1710(13) 0.171(7) Uani 1 1 d . . .
H42A H 0.4048 0.2896 0.1430 0.205 Uiso 1 1 calc R . .
H42B H 0.5244 0.3915 0.1676 0.205 Uiso 1 1 calc R . .
H4' H 0.002(4) 0.658(4) 0.505(3) 0.033(16) Uiso 1 1 d . . .
H3' H 0.156(5) 0.431(4) 0.411(3) 0.040(17) Uiso 1 1 d . . .
C46 C -0.282(3) -0.036(3) 0.058(2) 0.197(13) Uiso 0.50 1 d PD . .
H46A H -0.3284 -0.0887 0.0086 0.237 Uiso 0.50 1 calc PR . .
H46B H -0.2009 -0.0141 0.0534 0.237 Uiso 0.50 1 calc PR . .
O15 O -0.3112(18) 0.060(2) 0.0657(12) 0.192(7) Uiso 0.50 1 d P . .
C45 C -0.287(3) -0.080(3) 0.089(2) 0.218(16) Uiso 0.50 1 d PD . .
H45A H -0.2381 -0.0337 0.1388 0.327 Uiso 0.50 1 calc PR . .
H45B H -0.2596 -0.1403 0.0680 0.327 Uiso 0.50 1 calc PR . .
H45C H -0.3670 -0.1098 0.0931 0.327 Uiso 0.50 1 calc PR . .
C44 C -0.395(3) 0.199(2) 0.0278(17) 0.186(11) Uiso 0.50 1 d P . .
H44A H -0.4157 0.2298 0.0743 0.280 Uiso 0.50 1 calc PR . .
H44B H -0.4647 0.1569 -0.0117 0.280 Uiso 0.50 1 calc PR . .
H44C H -0.3447 0.2582 0.0149 0.280 Uiso 0.50 1 calc PR . .
C43 C -0.337(3) 0.130(3) 0.036(2) 0.217(14) Uiso 0.50 1 d P . .
H43A H -0.2575 0.1824 0.0448 0.261 Uiso 0.50 1 calc PR . .
H43B H -0.3542 0.0839 -0.0169 0.261 Uiso 0.50 1 calc PR . .


_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 O2 1.938(4) . ?
Cu1 O4 1.962(4) 2_566 ?
Cu1 O1 1.960(3) 2_566 ?
Cu1 O3 1.990(3) . ?
Cu1 O4 2.317(4) . ?
Cu1 Cu3 2.9802(18) 2_566 ?
Cu1 Cu2 3.025(2) . ?
Cu2 O3 1.958(4) . ?
Cu2 N4 2.003(5) . ?
Cu2 O2 2.014(4) . ?
Cu2 N3 2.108(5) . ?
Cu2 N5 2.123(4) . ?
Cu3 O4 1.964(3) . ?
Cu3 O1 1.994(4) . ?
Cu3 N1 1.989(5) . ?
Cu3 N2 2.050(4) . ?
Cu3 O3 2.268(4) . ?
Cu3 Cu1 2.9802(18) 2_566 ?
O1 C1 1.387(6) . ?
O1 Cu1 1.960(3) 2_566 ?
O2 C29 1.362(7) . ?
O3 H3' 0.85(6) . ?
O4 Cu1 1.962(4) 2_566 ?
O4 H4' 0.76(5) . ?
O5 Cl1 1.425(4) . ?
O6 Cl1 1.440(5) . ?
O7 Cl1 1.417(5) . ?
O8 Cl1 1.404(5) . ?
O9 Cl2 1.338(14) . ?
O10 Cl2 1.335(13) . ?
O11 Cl2 1.356(14) . ?
O12 Cl2 1.321(14) . ?
O13 C38 1.055(15) . ?
O14 C40 1.51(2) . ?
O14 C42 1.394(17) . ?
N1 C14 1.354(7) . ?
N1 C10 1.356(6) . ?
N2 C9 1.498(6) . ?
N2 C8 1.514(7) . ?
N2 C15 1.510(6) . ?
N3 C35 1.337(8) . ?
N3 C31 1.325(8) . ?
N4 C30 1.483(6) . ?
N4 C21 1.483(7) . ?
N4 C22 1.514(7) . ?
N5 C20 1.347(7) . ?
N5 C16 1.373(7) . ?
N6 C38 1.287(13) . ?
N6 C37 1.386(15) . ?
N6 C36 1.604(15) . ?
C1 C2 1.388(7) . ?
C1 C7 1.410(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.352(8) . ?
C4 C5 1.559(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.397(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.492(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.495(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.384(8) . ?
C11 C12 1.387(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.479(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.387(7) . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.509(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.489(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.391(9) . ?
C23 C29 1.393(8) . ?
C24 C25 1.352(9) . ?
C24 H24 0.9300 . ?
C25 C27 1.421(10) . ?
C25 C26 1.517(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.380(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9300 . ?
C30 C31 1.513(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.398(8) . ?
C32 C33 1.402(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.352(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.339(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9604 . ?
C37 H37B 0.9604 . ?
C37 H37C 0.9604 . ?
C38 H38 0.9300 . ?
C39 C40 1.45(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.455(19) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C46 C45 0.95(4) . ?
C46 O15 1.39(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
O15 C43 1.32(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 C43 1.33(4) . ?
C44 H44A 0.9691 . ?
C44 H44B 0.9694 . ?
C44 H44C 0.9693 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

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
O2 Cu1 O4 171.37(16) . 2_566 ?
O2 Cu1 O1 100.40(15) . 2_566 ?
O4 Cu1 O1 81.97(15) 2_566 2_566 ?
O2 Cu1 O3 79.62(16) . . ?
O4 Cu1 O3 97.48(16) 2_566 . ?
O1 Cu1 O3 176.36(15) 2_566 . ?
O2 Cu1 O4 104.99(16) . . ?
O4 Cu1 O4 82.51(16) 2_566 . ?
O1 Cu1 O4 101.35(13) 2_566 . ?
O3 Cu1 O4 82.12(13) . . ?
O2 Cu1 Cu3 141.80(11) . 2_566 ?
O4 Cu1 Cu3 40.65(10) 2_566 2_566 ?
O1 Cu1 Cu3 41.52(11) 2_566 2_566 ?
O3 Cu1 Cu3 138.12(12) . 2_566 ?
O4 Cu1 Cu3 89.37(10) . 2_566 ?
O2 Cu1 Cu2 40.99(11) . . ?
O4 Cu1 Cu2 134.27(11) 2_566 . ?
O1 Cu1 Cu2 139.64(11) 2_566 . ?
O3 Cu1 Cu2 39.59(12) . . ?
O4 Cu1 Cu2 100.78(9) . . ?
Cu3 Cu1 Cu2 168.20(3) 2_566 . ?
O3 Cu2 N4 171.19(16) . . ?
O3 Cu2 O2 78.60(15) . . ?
N4 Cu2 O2 92.75(16) . . ?
O3 Cu2 N3 101.88(18) . . ?
N4 Cu2 N3 82.59(19) . . ?
O2 Cu2 N3 110.44(17) . . ?
O3 Cu2 N5 103.27(16) . . ?
N4 Cu2 N5 81.64(17) . . ?
O2 Cu2 N5 135.28(16) . . ?
N3 Cu2 N5 112.68(17) . . ?
O3 Cu2 Cu1 40.39(10) . . ?
N4 Cu2 Cu1 131.31(12) . . ?
O2 Cu2 Cu1 39.15(11) . . ?
N3 Cu2 Cu1 104.45(14) . . ?
N5 Cu2 Cu1 133.53(12) . . ?
O4 Cu3 O1 81.07(15) . . ?
O4 Cu3 N1 100.83(17) . . ?
O1 Cu3 N1 149.23(16) . . ?
O4 Cu3 N2 175.94(18) . . ?
O1 Cu3 N2 94.91(17) . . ?
N1 Cu3 N2 82.89(17) . . ?
O4 Cu3 O3 83.97(14) . . ?
O1 Cu3 O3 101.28(15) . . ?
N1 Cu3 O3 109.48(17) . . ?
N2 Cu3 O3 96.37(14) . . ?
O4 Cu3 Cu1 40.60(12) . 2_566 ?
O1 Cu3 Cu1 40.66(10) . 2_566 ?
N1 Cu3 Cu1 135.64(12) . 2_566 ?
N2 Cu3 Cu1 135.35(14) . 2_566 ?
O3 Cu3 Cu1 90.40(10) . 2_566 ?
C1 O1 Cu1 125.7(3) . 2_566 ?
C1 O1 Cu3 113.5(3) . . ?
Cu1 O1 Cu3 97.82(16) 2_566 . ?
C29 O2 Cu1 131.7(3) . . ?
C29 O2 Cu2 122.3(3) . . ?
Cu1 O2 Cu2 99.86(18) . . ?
Cu2 O3 Cu1 100.01(18) . . ?
Cu2 O3 Cu3 114.60(18) . . ?
Cu1 O3 Cu3 97.37(14) . . ?
Cu2 O3 H3' 117(4) . . ?
Cu1 O3 H3' 116(4) . . ?
Cu3 O3 H3' 110(4) . . ?
Cu1 O4 Cu3 98.75(17) 2_566 . ?
Cu1 O4 Cu1 97.49(16) 2_566 . ?
Cu3 O4 Cu1 96.52(15) . . ?
Cu1 O4 H4' 115(4) 2_566 . ?
Cu3 O4 H4' 115(4) . . ?
Cu1 O4 H4' 129(4) . . ?
C40 O14 C42 110.7(14) . . ?
O8 Cl1 O7 109.4(4) . . ?
O8 Cl1 O5 108.9(3) . . ?
O7 Cl1 O5 110.7(3) . . ?
O8 Cl1 O6 108.7(4) . . ?
O7 Cl1 O6 109.9(3) . . ?
O5 Cl1 O6 109.3(3) . . ?
O10 Cl2 O9 109.5(6) . . ?
O10 Cl2 O12 111.5(6) . . ?
O9 Cl2 O12 111.5(6) . . ?
O10 Cl2 O11 107.8(6) . . ?
O9 Cl2 O11 107.5(6) . . ?
O12 Cl2 O11 108.8(6) . . ?
C14 N1 C10 118.9(5) . . ?
C14 N1 Cu3 127.5(3) . . ?
C10 N1 Cu3 113.4(4) . . ?
C9 N2 C8 110.8(4) . . ?
C9 N2 C15 111.5(4) . . ?
C8 N2 C15 106.1(4) . . ?
C9 N2 Cu3 103.0(3) . . ?
C8 N2 Cu3 109.4(3) . . ?
C15 N2 Cu3 116.1(3) . . ?
C35 N3 C31 118.4(5) . . ?
C35 N3 Cu2 130.5(4) . . ?
C31 N3 Cu2 111.0(4) . . ?
C30 N4 C21 109.7(4) . . ?
C30 N4 C22 109.7(4) . . ?
C21 N4 C22 110.0(4) . . ?
C30 N4 Cu2 107.5(4) . . ?
C21 N4 Cu2 107.4(3) . . ?
C22 N4 Cu2 112.5(3) . . ?
C20 N5 C16 118.0(4) . . ?
C20 N5 Cu2 110.4(3) . . ?
C16 N5 Cu2 131.0(4) . . ?
C38 N6 C37 118.9(16) . . ?
C38 N6 C36 128.5(16) . . ?
C37 N6 C36 112.4(13) . . ?
C2 C1 O1 122.9(4) . . ?
C2 C1 C7 119.7(5) . . ?
O1 C1 C7 117.4(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C6 C4 C3 119.1(5) . . ?
C6 C4 C5 120.4(6) . . ?
C3 C4 C5 120.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.1(5) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C1 118.5(5) . . ?
C6 C7 C8 122.2(5) . . ?
C1 C7 C8 119.2(4) . . ?
C7 C8 N2 114.1(5) . . ?
C7 C8 H8A 108.7 . . ?
N2 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C10 109.9(4) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C11 120.7(6) . . ?
N1 C10 C9 114.2(4) . . ?
C11 C10 C9 125.2(5) . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 117.5(6) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
N1 C14 C13 122.8(6) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C16 C15 N2 115.4(4) . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N2 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N5 C16 C17 120.5(5) . . ?
N5 C16 C15 118.9(4) . . ?
C17 C16 C15 120.6(5) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N5 C20 C19 123.4(5) . . ?
N5 C20 C21 115.9(5) . . ?
C19 C20 C21 120.8(6) . . ?
N4 C21 C20 109.2(5) . . ?
N4 C21 H21A 109.9 . . ?
C20 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 N4 112.6(5) . . ?
C23 C22 H22A 109.1 . . ?
N4 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
N4 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C29 118.8(6) . . ?
C24 C23 C22 121.2(6) . . ?
C29 C23 C22 119.9(6) . . ?
C25 C24 C23 124.1(6) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C24 C25 C27 116.1(7) . . ?
C24 C25 C26 124.1(7) . . ?
C27 C25 C26 119.7(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C25 C27 H27 119.2 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O2 C29 C28 122.5(5) . . ?
O2 C29 C23 118.4(5) . . ?
C28 C29 C23 119.1(6) . . ?
N4 C30 C31 110.9(4) . . ?
N4 C30 H30A 109.5 . . ?
C31 C30 H30A 109.4 . . ?
N4 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 C32 120.8(7) . . ?
N3 C31 C30 116.5(5) . . ?
C32 C31 C30 122.6(6) . . ?
C33 C32 C31 117.8(7) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 117.4(8) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N3 C35 C34 125.1(7) . . ?
N3 C35 H35 117.4 . . ?
C34 C35 H35 117.4 . . ?
N6 C36 H36A 109.4 . . ?
N6 C36 H36B 109.4 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.4 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.4 . . ?
H37B C37 H37C 109.4 . . ?
O13 C38 N6 152(3) . . ?
O13 C38 H38 104.0 . . ?
N6 C38 H38 104.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.3 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C40 C39 101.4(18) . . ?
O14 C40 H40A 111.5 . . ?
C39 C40 H40A 111.4 . . ?
O14 C40 H40B 111.6 . . ?
C39 C40 H40B 111.5 . . ?
H40A C40 H40B 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.6 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 O14 110.3(13) . . ?
C41 C42 H42A 109.5 . . ?
O14 C42 H42A 109.6 . . ?
C41 C42 H42B 109.7 . . ?
O14 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C45 C46 O15 130(5) . . ?
C45 C46 H46A 104.7 . . ?
O15 C46 H46A 104.8 . . ?
C45 C46 H46B 104.2 . . ?
O15 C46 H46B 104.9 . . ?
H46A C46 H46B 105.8 . . ?
C46 O15 C43 150(3) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 108.9 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.4 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.4 . . ?
C43 C44 H44C 110.6 . . ?
H44A C44 H44C 108.4 . . ?
H44B C44 H44C 108.3 . . ?
C44 C43 O15 154(4) . . ?
C44 C43 H43A 98.1 . . ?
O15 C43 H43A 98.0 . . ?
C44 C43 H43B 97.8 . . ?
O15 C43 H43B 98.0 . . ?
H43A C43 H43B 103.7 . . ?

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
O2 Cu1 Cu2 O3 163.8(2) . . . . ?
O4 Cu1 Cu2 O3 -26.7(2) 2_566 . . . ?
O1 Cu1 Cu2 O3 -174.5(2) 2_566 . . . ?
O4 Cu1 Cu2 O3 63.3(2) . . . . ?
Cu3 Cu1 Cu2 O3 -85.7(2) 2_566 . . . ?
O2 Cu1 Cu2 N4 -11.9(2) . . . . ?
O4 Cu1 Cu2 N4 157.5(2) 2_566 . . . ?
O1 Cu1 Cu2 N4 9.8(2) 2_566 . . . ?
O3 Cu1 Cu2 N4 -175.7(2) . . . . ?
O4 Cu1 Cu2 N4 -112.44(19) . . . . ?
Cu3 Cu1 Cu2 N4 98.6(2) 2_566 . . . ?
O4 Cu1 Cu2 O2 169.5(2) 2_566 . . . ?
O1 Cu1 Cu2 O2 21.7(2) 2_566 . . . ?
O3 Cu1 Cu2 O2 -163.8(2) . . . . ?
O4 Cu1 Cu2 O2 -100.5(2) . . . . ?
Cu3 Cu1 Cu2 O2 110.5(2) 2_566 . . . ?
O2 Cu1 Cu2 N3 -104.8(2) . . . . ?
O4 Cu1 Cu2 N3 64.7(2) 2_566 . . . ?
O1 Cu1 Cu2 N3 -83.0(2) 2_566 . . . ?
O3 Cu1 Cu2 N3 91.4(2) . . . . ?
O4 Cu1 Cu2 N3 154.74(18) . . . . ?
Cu3 Cu1 Cu2 N3 5.7(2) 2_566 . . . ?
O2 Cu1 Cu2 N5 112.7(3) . . . . ?
O4 Cu1 Cu2 N5 -77.8(2) 2_566 . . . ?
O1 Cu1 Cu2 N5 134.4(2) 2_566 . . . ?
O3 Cu1 Cu2 N5 -51.1(2) . . . . ?
O4 Cu1 Cu2 N5 12.2(2) . . . . ?
Cu3 Cu1 Cu2 N5 -136.8(2) 2_566 . . . ?
O4 Cu3 O1 C1 -129.9(3) . . . . ?
N1 Cu3 O1 C1 -33.7(5) . . . . ?
N2 Cu3 O1 C1 50.6(3) . . . . ?
O3 Cu3 O1 C1 148.1(3) . . . . ?
Cu1 Cu3 O1 C1 -134.6(4) 2_566 . . . ?
O4 Cu3 O1 Cu1 4.75(15) . . . 2_566 ?
N1 Cu3 O1 Cu1 100.9(3) . . . 2_566 ?
N2 Cu3 O1 Cu1 -174.73(15) . . . 2_566 ?
O3 Cu3 O1 Cu1 -77.22(15) . . . 2_566 ?
O4 Cu1 O2 C29 147.6(8) 2_566 . . . ?
O1 Cu1 O2 C29 42.3(5) 2_566 . . . ?
O3 Cu1 O2 C29 -141.4(5) . . . . ?
O4 Cu1 O2 C29 -62.5(4) . . . . ?
Cu3 Cu1 O2 C29 46.2(5) 2_566 . . . ?
Cu2 Cu1 O2 C29 -151.8(5) . . . . ?
O4 Cu1 O2 Cu2 -60.6(10) 2_566 . . . ?
O1 Cu1 O2 Cu2 -165.89(15) 2_566 . . . ?
O3 Cu1 O2 Cu2 10.41(15) . . . . ?
O4 Cu1 O2 Cu2 89.26(17) . . . . ?
Cu3 Cu1 O2 Cu2 -161.96(6) 2_566 . . . ?
O3 Cu2 O2 C29 144.7(4) . . . . ?
N4 Cu2 O2 C29 -33.6(4) . . . . ?
N3 Cu2 O2 C29 -116.7(4) . . . . ?
N5 Cu2 O2 C29 47.3(5) . . . . ?
Cu1 Cu2 O2 C29 155.3(5) . . . . ?
O3 Cu2 O2 Cu1 -10.62(16) . . . . ?
N4 Cu2 O2 Cu1 171.06(18) . . . . ?
N3 Cu2 O2 Cu1 87.9(2) . . . . ?
N5 Cu2 O2 Cu1 -108.0(2) . . . . ?
N4 Cu2 O3 Cu1 21.4(11) . . . . ?
O2 Cu2 O3 Cu1 10.35(15) . . . . ?
N3 Cu2 O3 Cu1 -98.41(18) . . . . ?
N5 Cu2 O3 Cu1 144.55(16) . . . . ?
N4 Cu2 O3 Cu3 -81.6(10) . . . . ?
O2 Cu2 O3 Cu3 -92.60(19) . . . . ?
N3 Cu2 O3 Cu3 158.64(18) . . . . ?
N5 Cu2 O3 Cu3 41.6(2) . . . . ?
Cu1 Cu2 O3 Cu3 -102.9(2) . . . . ?
O2 Cu1 O3 Cu2 -10.72(16) . . . . ?
O4 Cu1 O3 Cu2 161.05(16) 2_566 . . . ?
O1 Cu1 O3 Cu2 80(3) 2_566 . . . ?
O4 Cu1 O3 Cu2 -117.63(17) . . . . ?
Cu3 Cu1 O3 Cu2 162.22(6) 2_566 . . . ?
O2 Cu1 O3 Cu3 105.97(18) . . . . ?
O4 Cu1 O3 Cu3 -82.26(18) 2_566 . . . ?
O1 Cu1 O3 Cu3 -163(2) 2_566 . . . ?
O4 Cu1 O3 Cu3 -0.94(14) . . . . ?
Cu3 Cu1 O3 Cu3 -81.09(19) 2_566 . . . ?
Cu2 Cu1 O3 Cu3 116.7(2) . . . . ?
O4 Cu3 O3 Cu2 105.7(2) . . . . ?
O1 Cu3 O3 Cu2 -174.68(16) . . . . ?
N1 Cu3 O3 Cu2 6.3(2) . . . . ?
N2 Cu3 O3 Cu2 -78.4(2) . . . . ?
Cu1 Cu3 O3 Cu2 145.86(16) 2_566 . . . ?
O4 Cu3 O3 Cu1 1.11(17) . . . . ?
O1 Cu3 O3 Cu1 80.72(17) . . . . ?
N1 Cu3 O3 Cu1 -98.28(18) . . . . ?
N2 Cu3 O3 Cu1 177.04(18) . . . . ?
Cu1 Cu3 O3 Cu1 41.26(14) 2_566 . . . ?
O1 Cu3 O4 Cu1 -4.75(15) . . . 2_566 ?
N1 Cu3 O4 Cu1 -153.56(17) . . . 2_566 ?
N2 Cu3 O4 Cu1 3(2) . . . 2_566 ?
O3 Cu3 O4 Cu1 97.70(18) . . . 2_566 ?
O1 Cu3 O4 Cu1 -103.40(16) . . . . ?
N1 Cu3 O4 Cu1 107.79(18) . . . . ?
N2 Cu3 O4 Cu1 -96(2) . . . . ?
O3 Cu3 O4 Cu1 -0.95(14) . . . . ?
Cu1 Cu3 O4 Cu1 -98.65(19) 2_566 . . . ?
O2 Cu1 O4 Cu1 -175.64(14) . . . 2_566 ?
O4 Cu1 O4 Cu1 0.0 2_566 . . 2_566 ?
O1 Cu1 O4 Cu1 80.21(17) 2_566 . . 2_566 ?
O3 Cu1 O4 Cu1 -98.67(17) . . . 2_566 ?
Cu3 Cu1 O4 Cu1 40.20(11) 2_566 . . 2_566 ?
Cu2 Cu1 O4 Cu1 -133.76(11) . . . 2_566 ?
O2 Cu1 O4 Cu3 -75.88(18) . . . . ?
O4 Cu1 O4 Cu3 99.8(2) 2_566 . . . ?
O1 Cu1 O4 Cu3 179.97(15) 2_566 . . . ?
O3 Cu1 O4 Cu3 1.08(16) . . . . ?
Cu3 Cu1 O4 Cu3 139.95(13) 2_566 . . . ?
Cu2 Cu1 O4 Cu3 -34.00(15) . . . . ?
O4 Cu3 N1 C14 -24.3(5) . . . . ?
O1 Cu3 N1 C14 -115.0(5) . . . . ?
N2 Cu3 N1 C14 157.3(5) . . . . ?
O3 Cu3 N1 C14 63.0(5) . . . . ?
Cu1 Cu3 N1 C14 -48.8(5) 2_566 . . . ?
O4 Cu3 N1 C10 161.6(3) . . . . ?
O1 Cu3 N1 C10 70.9(4) . . . . ?
N2 Cu3 N1 C10 -16.8(3) . . . . ?
O3 Cu3 N1 C10 -111.0(3) . . . . ?
Cu1 Cu3 N1 C10 137.1(3) 2_566 . . . ?
O4 Cu3 N2 C9 -124(2) . . . . ?
O1 Cu3 N2 C9 -116.9(3) . . . . ?
N1 Cu3 N2 C9 32.2(3) . . . . ?
O3 Cu3 N2 C9 141.1(3) . . . . ?
Cu1 Cu3 N2 C9 -121.8(3) 2_566 . . . ?
O4 Cu3 N2 C8 -6(2) . . . . ?
O1 Cu3 N2 C8 0.9(3) . . . . ?
N1 Cu3 N2 C8 150.0(3) . . . . ?
O3 Cu3 N2 C8 -101.0(3) . . . . ?
Cu1 Cu3 N2 C8 -4.0(4) 2_566 . . . ?
O4 Cu3 N2 C15 114(2) . . . . ?
O1 Cu3 N2 C15 120.9(4) . . . . ?
N1 Cu3 N2 C15 -89.9(4) . . . . ?
O3 Cu3 N2 C15 19.0(4) . . . . ?
Cu1 Cu3 N2 C15 116.0(3) 2_566 . . . ?
O3 Cu2 N3 C35 7.6(6) . . . . ?
N4 Cu2 N3 C35 -164.7(6) . . . . ?
O2 Cu2 N3 C35 -74.5(6) . . . . ?
N5 Cu2 N3 C35 117.6(6) . . . . ?
Cu1 Cu2 N3 C35 -33.9(6) . . . . ?
O3 Cu2 N3 C31 -174.8(4) . . . . ?
N4 Cu2 N3 C31 12.9(4) . . . . ?
O2 Cu2 N3 C31 103.1(4) . . . . ?
N5 Cu2 N3 C31 -64.8(4) . . . . ?
Cu1 Cu2 N3 C31 143.7(4) . . . . ?
O3 Cu2 N4 C30 -148.0(9) . . . . ?
O2 Cu2 N4 C30 -137.2(3) . . . . ?
N3 Cu2 N4 C30 -26.9(3) . . . . ?
N5 Cu2 N4 C30 87.4(3) . . . . ?
Cu1 Cu2 N4 C30 -129.7(3) . . . . ?
O3 Cu2 N4 C21 94.0(10) . . . . ?
O2 Cu2 N4 C21 104.8(3) . . . . ?
N3 Cu2 N4 C21 -144.9(3) . . . . ?
N5 Cu2 N4 C21 -30.6(3) . . . . ?
Cu1 Cu2 N4 C21 112.3(3) . . . . ?
O3 Cu2 N4 C22 -27.1(12) . . . . ?
O2 Cu2 N4 C22 -16.3(4) . . . . ?
N3 Cu2 N4 C22 94.0(4) . . . . ?
N5 Cu2 N4 C22 -151.7(4) . . . . ?
Cu1 Cu2 N4 C22 -8.8(4) . . . . ?
O3 Cu2 N5 C20 -159.2(3) . . . . ?
N4 Cu2 N5 C20 13.4(3) . . . . ?
O2 Cu2 N5 C20 -72.1(4) . . . . ?
N3 Cu2 N5 C20 91.7(4) . . . . ?
Cu1 Cu2 N5 C20 -127.9(3) . . . . ?
O3 Cu2 N5 C16 30.0(4) . . . . ?
N4 Cu2 N5 C16 -157.5(4) . . . . ?
O2 Cu2 N5 C16 117.1(4) . . . . ?
N3 Cu2 N5 C16 -79.2(4) . . . . ?
Cu1 Cu2 N5 C16 61.2(4) . . . . ?
Cu1 O1 C1 C2 3.9(8) 2_566 . . . ?
Cu3 O1 C1 C2 123.6(5) . . . . ?
Cu1 O1 C1 C7 -173.2(4) 2_566 . . . ?
Cu3 O1 C1 C7 -53.5(6) . . . . ?
O1 C1 C2 C3 -178.7(6) . . . . ?
C7 C1 C2 C3 -1.8(9) . . . . ?
C1 C2 C3 C4 2.9(10) . . . . ?
C2 C3 C4 C6 -2.8(11) . . . . ?
C2 C3 C4 C5 178.6(7) . . . . ?
C3 C4 C6 C7 1.6(11) . . . . ?
C5 C4 C6 C7 -179.8(7) . . . . ?
C4 C6 C7 C1 -0.6(10) . . . . ?
C4 C6 C7 C8 -177.6(6) . . . . ?
C2 C1 C7 C6 0.6(9) . . . . ?
O1 C1 C7 C6 177.7(5) . . . . ?
C2 C1 C7 C8 177.7(6) . . . . ?
O1 C1 C7 C8 -5.1(8) . . . . ?
C6 C7 C8 N2 -116.4(6) . . . . ?
C1 C7 C8 N2 66.6(7) . . . . ?
C9 N2 C8 C7 61.1(5) . . . . ?
C15 N2 C8 C7 -177.8(4) . . . . ?
Cu3 N2 C8 C7 -51.8(5) . . . . ?
C8 N2 C9 C10 -159.6(4) . . . . ?
C15 N2 C9 C10 82.5(5) . . . . ?
Cu3 N2 C9 C10 -42.7(4) . . . . ?
C14 N1 C10 C11 1.2(7) . . . . ?
Cu3 N1 C10 C11 175.8(4) . . . . ?
C14 N1 C10 C9 -179.1(5) . . . . ?
Cu3 N1 C10 C9 -4.4(5) . . . . ?
N2 C9 C10 N1 33.0(6) . . . . ?
N2 C9 C10 C11 -147.2(5) . . . . ?
N1 C10 C11 C12 -1.1(8) . . . . ?
C9 C10 C11 C12 179.2(5) . . . . ?
C10 C11 C12 C13 0.5(10) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C10 N1 C14 C13 -0.7(8) . . . . ?
Cu3 N1 C14 C13 -174.5(5) . . . . ?
C12 C13 C14 N1 0.1(9) . . . . ?
C9 N2 C15 C16 -38.2(6) . . . . ?
C8 N2 C15 C16 -158.8(4) . . . . ?
Cu3 N2 C15 C16 79.4(4) . . . . ?
C20 N5 C16 C17 -2.4(7) . . . . ?
Cu2 N5 C16 C17 167.9(4) . . . . ?
C20 N5 C16 C15 177.0(4) . . . . ?
Cu2 N5 C16 C15 -12.7(6) . . . . ?
N2 C15 C16 N5 -86.0(5) . . . . ?
N2 C15 C16 C17 93.4(5) . . . . ?
N5 C16 C17 C18 2.8(7) . . . . ?
C15 C16 C17 C18 -176.6(5) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C16 N5 C20 C19 0.4(7) . . . . ?
Cu2 N5 C20 C19 -171.8(4) . . . . ?
C16 N5 C20 C21 179.8(4) . . . . ?
Cu2 N5 C20 C21 7.6(5) . . . . ?
C18 C19 C20 N5 1.2(8) . . . . ?
C18 C19 C20 C21 -178.2(5) . . . . ?
C30 N4 C21 C20 -74.1(6) . . . . ?
C22 N4 C21 C20 165.2(4) . . . . ?
Cu2 N4 C21 C20 42.5(5) . . . . ?
N5 C20 C21 N4 -33.5(6) . . . . ?
C19 C20 C21 N4 145.9(5) . . . . ?
C30 N4 C22 C23 179.8(5) . . . . ?
C21 N4 C22 C23 -59.5(6) . . . . ?
Cu2 N4 C22 C23 60.2(6) . . . . ?
N4 C22 C23 C24 117.1(6) . . . . ?
N4 C22 C23 C29 -63.4(7) . . . . ?
C29 C23 C24 C25 -1.2(10) . . . . ?
C22 C23 C24 C25 178.3(7) . . . . ?
C23 C24 C25 C27 -1.7(11) . . . . ?
C23 C24 C25 C26 174.0(8) . . . . ?
C24 C25 C27 C28 1.6(11) . . . . ?
C26 C25 C27 C28 -174.2(7) . . . . ?
C25 C27 C28 C29 1.4(10) . . . . ?
Cu1 O2 C29 C28 11.4(7) . . . . ?
Cu2 O2 C29 C28 -135.2(4) . . . . ?
Cu1 O2 C29 C23 -171.2(4) . . . . ?
Cu2 O2 C29 C23 42.2(6) . . . . ?
C27 C28 C29 O2 173.0(5) . . . . ?
C27 C28 C29 C23 -4.3(8) . . . . ?
C24 C23 C29 O2 -173.2(5) . . . . ?
C22 C23 C29 O2 7.2(7) . . . . ?
C24 C23 C29 C28 4.3(8) . . . . ?
C22 C23 C29 C28 -175.3(5) . . . . ?
C21 N4 C30 C31 153.1(5) . . . . ?
C22 N4 C30 C31 -86.0(6) . . . . ?
Cu2 N4 C30 C31 36.6(5) . . . . ?
C35 N3 C31 C32 0.9(9) . . . . ?
Cu2 N3 C31 C32 -177.0(5) . . . . ?
C35 N3 C31 C30 -177.0(5) . . . . ?
Cu2 N3 C31 C30 5.0(6) . . . . ?
N4 C30 C31 N3 -28.2(7) . . . . ?
N4 C30 C31 C32 154.0(6) . . . . ?
N3 C31 C32 C33 -0.4(11) . . . . ?
C30 C31 C32 C33 177.4(7) . . . . ?
C31 C32 C33 C34 -0.9(14) . . . . ?
C32 C33 C34 C35 1.6(15) . . . . ?
C31 N3 C35 C34 -0.1(11) . . . . ?
Cu2 N3 C35 C34 177.3(6) . . . . ?
C33 C34 C35 N3 -1.1(14) . . . . ?
C37 N6 C38 O13 1(3) . . . . ?
C36 N6 C38 O13 176(2) . . . . ?
C42 O14 C40 C39 -169.9(15) . . . . ?
C40 O14 C42 C41 -177.1(14) . . . . ?
C45 C46 O15 C43 -162(6) . . . . ?
C46 O15 C43 C44 142(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.866
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.106


_database_code_depnum_ccdc_archive 'CCDC 960633'
#######################################################################
#
#                 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_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C111 H121 Cu9 N12 O13), 20(Cl O4), C H3 O,  4.6(O)'
_chemical_formula_sum            'C445 H487 Cl20 Cu36 N48 O137.60'
_chemical_formula_weight         11706.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   18.9914(16)
_cell_length_b                   21.3495(18)
_cell_length_c                   33.231(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9630(10)
_cell_angle_gamma                90.00
_cell_volume                     13075.7(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      22.479

_exptl_crystal_description       block
_exptl_crystal_colour            deep
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5977.8
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95469
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22990
_reflns_number_gt                14195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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)+(0.0944P)²+12.3780P] 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_number_reflns         22990
_refine_ls_number_parameters     1634
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          2.538
_refine_ls_shift/su_mean         0.005

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 0.25985(4) 0.34311(4) 0.15102(2) 0.04105(19) Uani 1 1 d . . .
Cu2 Cu 0.18257(4) 0.23575(3) 0.18732(2) 0.03960(19) Uani 1 1 d . . .
Cu3 Cu 0.28873(4) 0.30808(3) 0.26086(2) 0.04113(19) Uani 1 1 d . . .
Cu4 Cu 0.16675(4) 0.06873(3) 0.21436(2) 0.0449(2) Uani 1 1 d . . .
Cu5 Cu 0.23166(4) 0.17355(3) 0.27631(2) 0.0422(2) Uani 1 1 d . . .
Cu6 Cu 0.38786(4) 0.25865(4) 0.34298(2) 0.0482(2) Uani 1 1 d . . .
Cu7 Cu 0.30404(4) 0.44645(3) 0.26507(2) 0.0466(2) Uani 1 1 d . . .
Cu8 Cu 0.04726(4) 0.19738(4) 0.12716(3) 0.0508(2) Uani 1 1 d . . .
Cu9 Cu 0.23410(5) 0.13924(4) 0.36254(2) 0.0508(2) Uani 1 1 d . . .
O1 O 0.3433(3) 0.2351(2) 0.28668(16) 0.0454(12) Uani 1 1 d . . .
H6' H 0.364(4) 0.228(3) 0.275(2) 0.03(2) Uiso 1 1 d . . .
O2 O 0.2360(3) 0.1366(2) 0.22393(14) 0.0437(11) Uani 1 1 d . . .
H3' H 0.273(3) 0.127(3) 0.2226(17) 0.020(16) Uiso 1 1 d . . .
O3 O 0.2769(2) 0.27395(19) 0.18901(13) 0.0403(10) Uani 1 1 d . . .
H5' H 0.319(5) 0.252(4) 0.199(3) 0.11(3) Uiso 1 1 d . . .
O4 O 0.2018(3) 0.2543(2) 0.24687(14) 0.0377(11) Uani 1 1 d . . .
H1' H 0.172(3) 0.265(3) 0.251(2) 0.03(2) Uiso 1 1 d . . .
O5 O 0.2368(4) 0.3831(3) 0.2438(3) 0.064(2) Uani 1 1 d . . .
H4' H 0.211(4) 0.389(5) 0.244(3) 0.04(3) Uiso 1 1 d . . .
O6 O 0.3685(2) 0.37500(19) 0.26900(14) 0.0475(11) Uani 1 1 d . . .
O7 O 0.1276(2) 0.11102(18) 0.25382(14) 0.0506(11) Uani 1 1 d . . .
O8 O 0.0870(3) 0.2054(3) 0.18429(17) 0.0575(14) Uani 1 1 d . . .
H9' H 0.082(5) 0.199(4) 0.204(3) 0.08(3) Uiso 1 1 d . . .
O9 O 0.1492(2) 0.2029(2) 0.12758(12) 0.0482(11) Uani 1 1 d . . .
O10 O 0.1628(2) 0.3379(2) 0.15528(13) 0.0502(11) Uani 1 1 d . . .
O11 O 0.2712(2) 0.1016(2) 0.31929(13) 0.0501(11) Uani 1 1 d . . .
O12 O 0.2165(3) 0.2074(3) 0.32652(14) 0.0545(14) Uani 1 1 d . . .
H2' H 0.230(3) 0.237(3) 0.3288(19) 0.028(19) Uiso 1 1 d . . .
O13 O 0.3085(3) 0.3134(2) 0.33719(14) 0.0578(12) Uani 1 1 d . . .
N1 N 0.4428(3) 0.2938(3) 0.39873(17) 0.0557(15) Uani 1 1 d . . .
N2 N 0.4605(3) 0.1919(3) 0.35586(17) 0.0522(14) Uani 1 1 d . . .
N3 N 0.2607(3) 0.0660(3) 0.40091(17) 0.0564(15) Uani 1 1 d . . .
N4 N 0.1729(3) 0.1654(3) 0.39921(17) 0.0581(15) Uani 1 1 d . . .
N5 N 0.0986(3) -0.0047(2) 0.21122(17) 0.0483(13) Uani 1 1 d . . .
N6 N 0.1927(3) 0.0280(3) 0.16707(18) 0.0559(15) Uani 1 1 d . . .
N7 N 0.0154(3) 0.1750(3) 0.06725(18) 0.0599(16) Uani 1 1 d . . .
N8 N -0.0562(3) 0.2042(3) 0.1254(2) 0.0609(16) Uani 1 1 d . . .
N9 N 0.2364(3) 0.4096(2) 0.10640(15) 0.0463(13) Uani 1 1 d . . .
N10 N 0.3605(3) 0.3577(3) 0.14800(17) 0.0526(14) Uani 1 1 d . . .
N11 N 0.3846(3) 0.5087(2) 0.27852(17) 0.0484(13) Uani 1 1 d . . .
N12 N 0.2405(3) 0.5188(2) 0.26539(17) 0.0513(14) Uani 1 1 d . . .
C1 C 0.3391(4) 0.0518(4) 0.4155(2) 0.062(2) Uani 1 1 d . . .
H1A H 0.3585 0.0429 0.3916 0.075 Uiso 1 1 calc R . .
H1B H 0.3448 0.0143 0.4325 0.075 Uiso 1 1 calc R . .
C2 C 0.3825(4) 0.1038(4) 0.4401(2) 0.0580(19) Uani 1 1 d . . .
C3 C 0.4365(4) 0.0893(4) 0.4761(2) 0.063(2) Uani 1 1 d . . .
H3 H 0.4423 0.0480 0.4853 0.075 Uiso 1 1 calc R . .
C4 C 0.4814(4) 0.1354(4) 0.4984(2) 0.065(2) Uani 1 1 d . . .
C5 C 0.5402(5) 0.1170(5) 0.5361(2) 0.090(3) Uani 1 1 d . . .
H5A H 0.5863 0.1169 0.5290 0.135 Uiso 1 1 calc R . .
H5B H 0.5302 0.0759 0.5451 0.135 Uiso 1 1 calc R . .
H5C H 0.5413 0.1466 0.5580 0.135 Uiso 1 1 calc R . .
C6 C 0.4723(4) 0.1962(4) 0.4848(2) 0.062(2) Uani 1 1 d . . .
H6 H 0.5016 0.2272 0.4999 0.075 Uiso 1 1 calc R . .
C7 C 0.4208(4) 0.2127(3) 0.4494(2) 0.0563(18) Uani 1 1 d . . .
C8 C 0.3775(4) 0.1651(4) 0.4275(2) 0.0606(19) Uani 1 1 d . . .
H8 H 0.3436 0.1755 0.4032 0.073 Uiso 1 1 calc R . .
C9 C 0.4120(4) 0.2797(3) 0.4354(2) 0.063(2) Uani 1 1 d . . .
H9A H 0.4356 0.3064 0.4583 0.076 Uiso 1 1 calc R . .
H9B H 0.3607 0.2900 0.4283 0.076 Uiso 1 1 calc R . .
C10 C 0.5171(4) 0.2698(4) 0.4043(2) 0.068(2) Uani 1 1 d . . .
H10A H 0.5419 0.2710 0.4334 0.081 Uiso 1 1 calc R . .
H10B H 0.5437 0.2962 0.3893 0.081 Uiso 1 1 calc R . .
C11 C 0.5156(4) 0.2039(4) 0.3886(2) 0.060(2) Uani 1 1 d . . .
C12 C 0.5655(5) 0.1595(5) 0.4041(3) 0.086(3) Uani 1 1 d . . .
H12 H 0.6040 0.1688 0.4264 0.103 Uiso 1 1 calc R . .
C13 C 0.5597(6) 0.1006(6) 0.3869(3) 0.100(3) Uani 1 1 d . . .
H13 H 0.5939 0.0700 0.3977 0.120 Uiso 1 1 calc R . .
C14 C 0.5032(5) 0.0874(4) 0.3539(3) 0.085(3) Uani 1 1 d . . .
H14 H 0.4978 0.0479 0.3418 0.101 Uiso 1 1 calc R . .
C15 C 0.4547(4) 0.1347(4) 0.3391(2) 0.064(2) Uani 1 1 d . . .
H15 H 0.4162 0.1265 0.3164 0.077 Uiso 1 1 calc R . .
C16 C 0.4416(5) 0.3637(3) 0.3935(2) 0.067(2) Uani 1 1 d . . .
H16A H 0.4630 0.3740 0.3706 0.081 Uiso 1 1 calc R . .
H16B H 0.4718 0.3823 0.4183 0.081 Uiso 1 1 calc R . .
C17 C 0.3661(5) 0.3931(3) 0.3853(2) 0.064(2) Uani 1 1 d . . .
C18 C 0.3579(6) 0.4506(4) 0.4043(3) 0.086(3) Uani 1 1 d . . .
H18 H 0.3972 0.4666 0.4239 0.103 Uiso 1 1 calc R . .
C19 C 0.2946(7) 0.4837(4) 0.3953(4) 0.104(3) Uani 1 1 d . . .
C20 C 0.2865(9) 0.5467(6) 0.4164(5) 0.177(7) Uani 1 1 d . . .
H20A H 0.2774 0.5390 0.4432 0.266 Uiso 1 1 calc R . .
H20B H 0.2467 0.5697 0.3996 0.266 Uiso 1 1 calc R . .
H20C H 0.3304 0.5705 0.4196 0.266 Uiso 1 1 calc R . .
C21 C 0.2359(6) 0.4585(4) 0.3661(3) 0.094(3) Uani 1 1 d . . .
H21 H 0.1922 0.4802 0.3591 0.112 Uiso 1 1 calc R . .
C22 C 0.2422(5) 0.4026(4) 0.3480(3) 0.075(2) Uani 1 1 d . . .
H22 H 0.2021 0.3864 0.3290 0.090 Uiso 1 1 calc R . .
C23 C 0.3064(4) 0.3686(3) 0.3568(2) 0.0569(18) Uani 1 1 d . . .
C24 C 0.2266(4) 0.0753(4) 0.4364(2) 0.068(2) Uani 1 1 d . . .
H24A H 0.2063 0.0359 0.4427 0.082 Uiso 1 1 calc R . .
H24B H 0.2636 0.0878 0.4606 0.082 Uiso 1 1 calc R . .
C25 C 0.1683(4) 0.1236(4) 0.4278(2) 0.062(2) Uani 1 1 d . . .
C26 C 0.1135(5) 0.1264(4) 0.4489(2) 0.074(2) Uani 1 1 d . . .
H26 H 0.1098 0.0958 0.4683 0.089 Uiso 1 1 calc R . .
C27 C 0.0658(6) 0.1742(5) 0.4410(3) 0.089(3) Uani 1 1 d . . .
H27 H 0.0289 0.1764 0.4550 0.107 Uiso 1 1 calc R . .
C28 C 0.0708(5) 0.2199(5) 0.4123(3) 0.084(3) Uani 1 1 d . . .
H28 H 0.0393 0.2539 0.4074 0.101 Uiso 1 1 calc R . .
C29 C 0.1246(5) 0.2127(4) 0.3915(2) 0.073(2) Uani 1 1 d . . .
H29 H 0.1278 0.2418 0.3712 0.087 Uiso 1 1 calc R . .
C30 C 0.2238(4) 0.0127(4) 0.3744(2) 0.066(2) Uani 1 1 d . . .
H30A H 0.2239 -0.0236 0.3920 0.079 Uiso 1 1 calc R . .
H30B H 0.1736 0.0242 0.3627 0.079 Uiso 1 1 calc R . .
C31 C 0.2576(4) -0.0054(3) 0.3398(2) 0.0589(19) Uani 1 1 d . . .
C32 C 0.2676(4) -0.0683(4) 0.3331(3) 0.074(2) Uani 1 1 d . . .
H32 H 0.2553 -0.0974 0.3510 0.088 Uiso 1 1 calc R . .
C33 C 0.2957(5) -0.0901(4) 0.3003(3) 0.080(3) Uani 1 1 d . . .
C34 C 0.3005(6) -0.1600(4) 0.2931(4) 0.123(4) Uani 1 1 d . . .
H34A H 0.2526 -0.1777 0.2865 0.185 Uiso 1 1 calc R . .
H34B H 0.3290 -0.1795 0.3177 0.185 Uiso 1 1 calc R . .
H34C H 0.3229 -0.1671 0.2705 0.185 Uiso 1 1 calc R . .
C35 C 0.3183(4) -0.0453(4) 0.2764(3) 0.074(2) Uani 1 1 d . . .
H35 H 0.3394 -0.0579 0.2552 0.089 Uiso 1 1 calc R . .
C36 C 0.3105(4) 0.0180(3) 0.2830(2) 0.0579(18) Uani 1 1 d . . .
H36 H 0.3267 0.0470 0.2664 0.069 Uiso 1 1 calc R . .
C37 C 0.2789(3) 0.0394(3) 0.3142(2) 0.0524(17) Uani 1 1 d . . .
C38 C 0.0353(4) 0.1099(3) 0.0580(2) 0.063(2) Uani 1 1 d . . .
H38A H 0.0878 0.1065 0.0648 0.076 Uiso 1 1 calc R . .
H38B H 0.0179 0.1025 0.0284 0.076 Uiso 1 1 calc R . .
C39 C 0.0054(4) 0.0599(3) 0.0810(2) 0.0571(18) Uani 1 1 d . . .
C40 C -0.0395(4) 0.0143(4) 0.0597(2) 0.073(2) Uani 1 1 d . . .
H40 H -0.0528 0.0157 0.0308 0.088 Uiso 1 1 calc R . .
C41 C -0.0654(5) -0.0337(4) 0.0799(3) 0.084(3) Uani 1 1 d . . .
C42 C -0.1154(7) -0.0852(6) 0.0557(3) 0.139(5) Uani 1 1 d . . .
H42A H -0.1396 -0.1063 0.0740 0.208 Uiso 1 1 calc R . .
H42B H -0.0868 -0.1147 0.0447 0.208 Uiso 1 1 calc R . .
H42C H -0.1508 -0.0665 0.0334 0.208 Uiso 1 1 calc R . .
C43 C -0.0444(4) -0.0356(4) 0.1224(3) 0.076(2) Uani 1 1 d . . .
H43 H -0.0607 -0.0683 0.1362 0.091 Uiso 1 1 calc R . .
C44 C 0.0009(3) 0.0100(3) 0.1457(2) 0.0533(17) Uani 1 1 d . . .
C45 C 0.0252(4) 0.0572(3) 0.1234(2) 0.0552(18) Uani 1 1 d . . .
H45 H 0.0559 0.0878 0.1379 0.066 Uiso 1 1 calc R . .
C46 C 0.1280(4) -0.0554(3) 0.1888(2) 0.0584(19) Uani 1 1 d . . .
H46A H 0.1640 -0.0794 0.2084 0.070 Uiso 1 1 calc R . .
H46B H 0.0891 -0.0834 0.1756 0.070 Uiso 1 1 calc R . .
C47 C 0.1610(4) -0.0279(3) 0.1574(2) 0.0600(19) Uani 1 1 d . . .
C48 C 0.1612(5) -0.0582(4) 0.1210(3) 0.080(3) Uani 1 1 d . . .
H48 H 0.1387 -0.0969 0.1147 0.096 Uiso 1 1 calc R . .
C49 C 0.1958(6) -0.0292(5) 0.0941(3) 0.103(3) Uani 1 1 d . . .
H49 H 0.1954 -0.0480 0.0688 0.123 Uiso 1 1 calc R . .
C50 C 0.2313(6) 0.0278(5) 0.1042(3) 0.093(3) Uani 1 1 d . . .
H50 H 0.2574 0.0462 0.0870 0.111 Uiso 1 1 calc R . .
C51 C 0.2264(4) 0.0558(4) 0.1408(2) 0.067(2) Uani 1 1 d . . .
H51 H 0.2470 0.0951 0.1474 0.081 Uiso 1 1 calc R . .
C52 C 0.0759(3) 0.0221(3) 0.2806(2) 0.0479(16) Uani 1 1 d . . .
C53 C 0.0366(4) 0.0010(3) 0.3089(2) 0.0601(19) Uani 1 1 d . . .
H53 H 0.0284 -0.0417 0.3105 0.072 Uiso 1 1 calc R . .
C54 C 0.0098(4) 0.0409(4) 0.3343(2) 0.064(2) Uani 1 1 d . . .
C55 C -0.0342(6) 0.0170(5) 0.3629(3) 0.104(3) Uani 1 1 d . . .
H55A H -0.0545 0.0518 0.3745 0.156 Uiso 1 1 calc R . .
H55B H -0.0036 -0.0068 0.3848 0.156 Uiso 1 1 calc R . .
H55C H -0.0725 -0.0092 0.3477 0.156 Uiso 1 1 calc R . .
C56 C 0.0221(4) 0.1041(4) 0.3310(2) 0.0611(19) Uani 1 1 d . . .
H56 H 0.0036 0.1320 0.3473 0.073 Uiso 1 1 calc R . .
C57 C 0.0613(4) 0.1270(3) 0.3041(2) 0.0531(17) Uani 1 1 d . . .
H57 H 0.0690 0.1699 0.3029 0.064 Uiso 1 1 calc R . .
C58 C 0.0892(3) 0.0873(3) 0.2789(2) 0.0468(16) Uani 1 1 d . . .
C59 C -0.0996(4) 0.1975(4) 0.0873(3) 0.074(2) Uani 1 1 d . . .
C60 C -0.1739(6) 0.2051(7) 0.0815(4) 0.131(5) Uani 1 1 d . . .
H60 H -0.2042 0.1992 0.0553 0.158 Uiso 1 1 calc R . .
C61 C -0.2031(7) 0.2210(10) 0.1138(5) 0.182(8) Uani 1 1 d . . .
H61 H -0.2530 0.2258 0.1098 0.219 Uiso 1 1 calc R . .
C62 C -0.1586(6) 0.2296(8) 0.1510(5) 0.151(6) Uani 1 1 d . . .
H62 H -0.1775 0.2419 0.1731 0.181 Uiso 1 1 calc R . .
C63 C -0.0840(5) 0.2204(5) 0.1572(3) 0.094(3) Uani 1 1 d . . .
H63 H -0.0536 0.2255 0.1835 0.113 Uiso 1 1 calc R . .
C64 C 0.1061(4) -0.0246(3) 0.2556(2) 0.0526(17) Uani 1 1 d . . .
H64A H 0.0813 -0.0642 0.2559 0.063 Uiso 1 1 calc R . .
H64B H 0.1570 -0.0311 0.2685 0.063 Uiso 1 1 calc R . .
C65 C 0.1321(4) 0.2147(3) 0.0541(2) 0.0586(19) Uani 1 1 d . . .
C66 C 0.1640(6) 0.2182(4) 0.0209(2) 0.082(3) Uani 1 1 d . . .
H66 H 0.1343 0.2214 -0.0057 0.099 Uiso 1 1 calc R . .
C67 C 0.2389(7) 0.2172(5) 0.0257(3) 0.089(3) Uani 1 1 d . . .
C68 C 0.2725(8) 0.2217(7) -0.0117(3) 0.156(6) Uani 1 1 d . . .
H68A H 0.3009 0.2593 -0.0097 0.234 Uiso 1 1 calc R . .
H68B H 0.2346 0.2228 -0.0368 0.234 Uiso 1 1 calc R . .
H68C H 0.3029 0.1860 -0.0122 0.234 Uiso 1 1 calc R . .
C69 C 0.2827(5) 0.2111(4) 0.0658(3) 0.075(2) Uani 1 1 d . . .
H69 H 0.3329 0.2100 0.0700 0.090 Uiso 1 1 calc R . .
C70 C 0.2517(4) 0.2066(3) 0.0993(2) 0.0586(19) Uani 1 1 d . . .
H70 H 0.2816 0.2023 0.1258 0.070 Uiso 1 1 calc R . .
C71 C 0.1770(4) 0.2085(3) 0.09432(19) 0.0469(16) Uani 1 1 d . . .
C72 C 0.0198(3) 0.0077(3) 0.1918(2) 0.0553(18) Uani 1 1 d . . .
H72A H -0.0090 -0.0247 0.2005 0.066 Uiso 1 1 calc R . .
H72B H 0.0065 0.0474 0.2022 0.066 Uiso 1 1 calc R . .
C73 C 0.2872(6) 0.6922(4) 0.1487(4) 0.121(4) Uani 1 1 d . . .
H73A H 0.2707 0.7137 0.1700 0.181 Uiso 1 1 calc R . .
H73B H 0.2519 0.6966 0.1228 0.181 Uiso 1 1 calc R . .
H73C H 0.3325 0.7097 0.1463 0.181 Uiso 1 1 calc R . .
C74 C 0.2975(5) 0.6228(4) 0.1597(3) 0.077(2) Uani 1 1 d . . .
C75 C 0.2536(4) 0.5777(3) 0.1351(2) 0.065(2) Uani 1 1 d . . .
H75 H 0.2184 0.5906 0.1120 0.078 Uiso 1 1 calc R . .
C76 C 0.3490(4) 0.6028(3) 0.1935(2) 0.066(2) Uani 1 1 d . . .
H76 H 0.3791 0.6321 0.2098 0.079 Uiso 1 1 calc R . .
C77 C 0.2611(4) 0.5149(3) 0.1442(2) 0.0518(17) Uani 1 1 d . . .
C78 C 0.3575(3) 0.5400(3) 0.2041(2) 0.0483(16) Uani 1 1 d . . .
C79 C 0.3133(4) 0.4968(3) 0.1796(2) 0.0476(16) Uani 1 1 d . . .
H79 H 0.3182 0.4547 0.1867 0.057 Uiso 1 1 calc R . .
C80 C 0.2083(3) 0.4700(3) 0.1176(2) 0.0500(16) Uani 1 1 d . . .
H80A H 0.1704 0.4610 0.1318 0.060 Uiso 1 1 calc R . .
H80B H 0.1855 0.4915 0.0920 0.060 Uiso 1 1 calc R . .
C81 C 0.4136(4) 0.5189(3) 0.2411(2) 0.0531(17) Uani 1 1 d . . .
H81A H 0.4519 0.5501 0.2475 0.064 Uiso 1 1 calc R . .
H81B H 0.4349 0.4802 0.2344 0.064 Uiso 1 1 calc R . .
C82 C 0.1068(4) 0.3733(3) 0.0863(2) 0.0509(17) Uani 1 1 d . . .
C83 C 0.0423(4) 0.3873(3) 0.0570(2) 0.068(2) Uani 1 1 d . . .
H83 H 0.0450 0.4030 0.0313 0.082 Uiso 1 1 calc R . .
C84 C -0.0242(5) 0.3789(4) 0.0649(3) 0.084(3) Uani 1 1 d . . .
C85 C -0.0947(5) 0.3936(6) 0.0323(4) 0.138(5) Uani 1 1 d . . .
H85A H -0.0928 0.4357 0.0225 0.206 Uiso 1 1 calc R . .
H85B H -0.1353 0.3894 0.0446 0.206 Uiso 1 1 calc R . .
H85C H -0.1001 0.3649 0.0095 0.206 Uiso 1 1 calc R . .
C86 C -0.0277(4) 0.3565(4) 0.1032(3) 0.078(3) Uani 1 1 d . . .
H86 H -0.0727 0.3507 0.1091 0.094 Uiso 1 1 calc R . .
C87 C 0.0350(4) 0.3427(3) 0.1332(3) 0.062(2) Uani 1 1 d . . .
H87 H 0.0315 0.3280 0.1590 0.074 Uiso 1 1 calc R . .
C88 C 0.1031(3) 0.3504(3) 0.1251(2) 0.0493(16) Uani 1 1 d . . .
C89 C 0.3687(4) 0.3977(4) 0.1182(2) 0.0588(19) Uani 1 1 d . . .
C90 C 0.4359(5) 0.4170(5) 0.1145(3) 0.086(3) Uani 1 1 d . . .
H90 H 0.4406 0.4443 0.0935 0.103 Uiso 1 1 calc R . .
C91 C 0.4963(5) 0.3945(6) 0.1429(4) 0.125(4) Uani 1 1 d . . .
H91 H 0.5424 0.4065 0.1409 0.149 Uiso 1 1 calc R . .
C92 C 0.4892(5) 0.3553(6) 0.1738(3) 0.113(4) Uani 1 1 d . . .
H92 H 0.5298 0.3412 0.1933 0.136 Uiso 1 1 calc R . .
C93 C 0.4211(4) 0.3372(4) 0.1756(3) 0.078(3) Uani 1 1 d . . .
H93 H 0.4160 0.3098 0.1965 0.094 Uiso 1 1 calc R . .
C94 C 0.3013(4) 0.4182(4) 0.0887(2) 0.063(2) Uani 1 1 d . . .
H94A H 0.2946 0.3943 0.0633 0.076 Uiso 1 1 calc R . .
H94B H 0.3055 0.4621 0.0820 0.076 Uiso 1 1 calc R . .
C95 C 0.3545(4) 0.5668(3) 0.2926(2) 0.0588(19) Uani 1 1 d . . .
H95A H 0.3649 0.5669 0.3226 0.071 Uiso 1 1 calc R . .
H95B H 0.3783 0.6028 0.2840 0.071 Uiso 1 1 calc R . .
C96 C 0.2752(4) 0.5726(3) 0.2757(2) 0.0564(18) Uani 1 1 d . . .
C97 C 0.2391(5) 0.6289(4) 0.2730(3) 0.088(3) Uani 1 1 d . . .
H97 H 0.2649 0.6660 0.2798 0.105 Uiso 1 1 calc R . .
C98 C 0.1651(5) 0.6298(4) 0.2603(3) 0.094(3) Uani 1 1 d . . .
H98 H 0.1398 0.6674 0.2581 0.113 Uiso 1 1 calc R . .
C99 C 0.1289(4) 0.5738(4) 0.2508(3) 0.078(2) Uani 1 1 d . . .
H99 H 0.0785 0.5731 0.2431 0.094 Uiso 1 1 calc R . .
C100 C 0.1676(4) 0.5189(4) 0.2528(2) 0.066(2) Uani 1 1 d . . .
H100 H 0.1431 0.4814 0.2454 0.079 Uiso 1 1 calc R . .
C101 C 0.4428(4) 0.4840(3) 0.3135(2) 0.0579(19) Uani 1 1 d . . .
H10C H 0.4217 0.4752 0.3367 0.069 Uiso 1 1 calc R . .
H10D H 0.4789 0.5166 0.3222 0.069 Uiso 1 1 calc R . .
C102 C 0.4806(4) 0.4254(3) 0.3038(2) 0.0508(17) Uani 1 1 d . . .
C103 C 0.5558(4) 0.4215(4) 0.3177(2) 0.064(2) Uani 1 1 d . . .
H103 H 0.5811 0.4567 0.3299 0.077 Uiso 1 1 calc R . .
C104 C 0.5938(4) 0.3688(4) 0.3142(3) 0.073(2) Uani 1 1 d . . .
C105 C 0.6759(4) 0.3655(5) 0.3312(4) 0.106(4) Uani 1 1 d . . .
H10E H 0.6957 0.4071 0.3337 0.158 Uiso 1 1 calc R . .
H10F H 0.6970 0.3415 0.3127 0.158 Uiso 1 1 calc R . .
H10G H 0.6865 0.3458 0.3580 0.158 Uiso 1 1 calc R . .
C106 C 0.5553(4) 0.3176(4) 0.2946(3) 0.071(2) Uani 1 1 d . . .
H106 H 0.5800 0.2809 0.2917 0.085 Uiso 1 1 calc R . .
C107 C 0.4806(4) 0.3200(3) 0.2794(2) 0.0563(18) Uani 1 1 d . . .
H107 H 0.4563 0.2852 0.2660 0.068 Uiso 1 1 calc R . .
C108 C 0.4417(3) 0.3734(3) 0.2838(2) 0.0484(16) Uani 1 1 d . . .
C109 C 0.1768(4) 0.3796(3) 0.0737(2) 0.0520(17) Uani 1 1 d . . .
H10H H 0.1686 0.4045 0.0485 0.062 Uiso 1 1 calc R . .
H10I H 0.1926 0.3384 0.0673 0.062 Uiso 1 1 calc R . .
C110 C 0.0515(5) 0.2207(4) 0.0451(2) 0.071(2) Uani 1 1 d . . .
H11A H 0.0397 0.2627 0.0524 0.085 Uiso 1 1 calc R . .
H11B H 0.0319 0.2156 0.0155 0.085 Uiso 1 1 calc R . .
C111 C -0.0653(4) 0.1836(5) 0.0532(3) 0.087(3) Uani 1 1 d . . .
H11C H -0.0756 0.2175 0.0333 0.104 Uiso 1 1 calc R . .
H11D H -0.0867 0.1457 0.0393 0.104 Uiso 1 1 calc R . .
O14 O 0.2733(3) 0.9293(3) 0.46964(16) 0.0840(17) Uani 1 1 d . . .
O15 O 0.2241(3) 0.9866(3) 0.51577(16) 0.0800(16) Uani 1 1 d . . .
O16 O 0.3507(3) 0.9772(3) 0.5259(2) 0.101(2) Uani 1 1 d . . .
O17 O 0.2832(4) 0.8919(4) 0.5364(2) 0.123(3) Uani 1 1 d . . .
O22 O 0.1123(7) 0.7799(7) 0.1077(3) 0.223(6) Uani 1 1 d . . .
O23 O 0.1764(6) 0.8060(6) 0.0703(5) 0.246(8) Uani 1 1 d . . .
O24 O 0.0530(6) 0.8255(6) 0.0518(4) 0.215(6) Uani 1 1 d . . .
O25 O 0.0942(6) 0.7326(5) 0.0440(4) 0.187(4) Uani 1 1 d . . .
O26 O 0.0345(8) 0.8196(7) 0.2549(5) 0.258(7) Uani 1 1 d . . .
O27 O -0.0151(8) 0.8376(7) 0.1947(4) 0.255(7) Uani 1 1 d . . .
O28 O -0.0673(8) 0.7753(5) 0.2322(5) 0.286(10) Uani 1 1 d . . .
O29 O -0.0676(7) 0.8797(5) 0.2439(4) 0.219(6) Uani 1 1 d . . .
Cl1 Cl 0.28332(11) 0.94559(10) 0.51203(5) 0.0646(5) Uani 1 1 d . . .
Cl3 Cl 0.11062(19) 0.78580(18) 0.06666(10) 0.1191(10) Uani 1 1 d . . .
Cl4 Cl -0.0309(2) 0.82634(17) 0.23095(11) 0.1197(11) Uani 1 1 d . . .
Cl2 Cl 0.4141(4) 0.7097(4) 0.3924(3) 0.277(3) Uani 1 1 d D . .
O18 O 0.3830(17) 0.6902(15) 0.4280(9) 0.277(3) Uani 0.504(12) 1 d PD A 1
O19 O 0.4929(13) 0.7284(15) 0.4123(10) 0.277(3) Uani 0.504(12) 1 d PD A 1
O20 O 0.3934(17) 0.6998(15) 0.3463(8) 0.277(3) Uani 0.504(12) 1 d PD A 1
O21 O 0.3736(14) 0.7837(12) 0.3886(9) 0.277(3) Uani 0.504(12) 1 d PD A 1
O18A O 0.4471(15) 0.6339(12) 0.3983(9) 0.277(3) Uani 0.496(12) 1 d PD A 2
O19A O 0.4762(16) 0.7427(15) 0.3794(11) 0.277(3) Uani 0.496(12) 1 d PD A 2
O20A O 0.3470(15) 0.6917(15) 0.3553(9) 0.277(3) Uani 0.496(12) 1 d PD A 2
O21A O 0.3934(18) 0.7281(16) 0.4306(9) 0.277(3) Uani 0.496(12) 1 d PD A 2
Cl5 Cl 0.43022(11) 0.14345(11) 0.20708(7) 0.0748(6) Uani 1 1 d D . .
O30 O 0.4973(10) 0.1663(9) 0.2297(9) 0.139(10) Uani 0.45(2) 1 d PDU B 1
O31 O 0.4125(14) 0.0936(15) 0.2309(9) 0.203(16) Uani 0.45(2) 1 d PDU B 1
O32 O 0.3808(10) 0.1845(11) 0.2102(10) 0.155(11) Uani 0.45(2) 1 d PDU B 1
O33 O 0.435(2) 0.1239(17) 0.1729(8) 0.236(16) Uani 0.45(2) 1 d PDU B 1
O30A O 0.442(2) 0.1656(13) 0.2455(6) 0.229(14) Uani 0.55(2) 1 d PDU B 3
O31A O 0.3936(16) 0.0872(11) 0.2041(10) 0.238(16) Uani 0.55(2) 1 d PDU B 3
O32A O 0.3876(10) 0.1866(9) 0.1790(6) 0.171(9) Uani 0.55(2) 1 d PDU B 3
O33A O 0.4863(9) 0.1293(10) 0.1917(7) 0.141(10) Uani 0.55(2) 1 d PDU B 3
O36 O 0.1489(10) 0.7798(9) 0.2018(7) 0.173(8) Uani 0.50 1 d P . .
O35 O 0.6161(12) 0.4683(18) 0.4495(7) 0.282(18) Uani 0.50 1 d P . .
O34 O 0.3279(14) 0.7328(13) -0.0085(9) 0.114(8) Uani 0.25 1 d PD . .
C112 C 0.278(2) 0.744(2) 0.0237(12) 0.114(8) Uani 0.25 1 d PD . .
H11E H 0.3013 0.7268 0.0503 0.170 Uiso 0.25 1 calc PR . .
H11F H 0.2318 0.7230 0.0136 0.170 Uiso 0.25 1 calc PR . .
H11G H 0.2695 0.7877 0.0264 0.170 Uiso 0.25 1 calc PR . .
O37 O 0.511(4) 0.398(2) 0.509(2) 0.28(6) Uani 0.15 1 d P . .


_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 1.886(4) . ?
Cu1 O3 1.919(4) . ?
Cu1 N10 1.964(5) . ?
Cu1 N9 2.023(5) . ?
Cu2 O8 1.906(5) . ?
Cu2 O3 1.956(4) . ?
Cu2 O4 1.964(5) . ?
Cu2 O9 2.056(4) . ?
Cu2 O10 2.416(4) . ?
Cu2 Cu8 2.9649(10) . ?
Cu3 O5 1.894(7) . ?
Cu3 O1 1.952(5) . ?
Cu3 O4 1.973(4) . ?
Cu3 O6 2.053(4) . ?
Cu3 Cu7 2.9682(10) . ?
Cu4 O7 1.887(4) . ?
Cu4 O2 1.931(4) . ?
Cu4 N6 1.961(6) . ?
Cu4 N5 2.020(5) . ?
Cu5 O12 1.903(5) . ?
Cu5 O2 1.931(5) . ?
Cu5 O4 1.996(5) . ?
Cu5 O11 2.109(4) . ?
Cu5 O7 2.353(4) . ?
Cu5 Cu9 2.9470(11) . ?
Cu6 O13 1.879(5) . ?
Cu6 O1 1.925(5) . ?
Cu6 N2 1.958(6) . ?
Cu6 N1 2.037(5) . ?
Cu7 O5 1.877(7) . ?
Cu7 O6 1.941(4) . ?
Cu7 N12 1.962(5) . ?
Cu7 N11 1.993(5) . ?
Cu8 O8 1.874(5) . ?
Cu8 O9 1.936(4) . ?
Cu8 N8 1.956(6) . ?
Cu8 N7 1.994(6) . ?
Cu9 O12 1.862(5) . ?
Cu9 O11 1.923(4) . ?
Cu9 N4 1.958(6) . ?
Cu9 N3 2.004(5) . ?
O1 H6' 0.63(6) . ?
O2 H3' 0.74(5) . ?
O3 H5' 0.92(9) . ?
O4 H1' 0.65(6) . ?
O5 H4' 0.50(8) . ?
O6 C108 1.358(7) . ?
O7 C58 1.333(7) . ?
O8 H9' 0.69(8) . ?
O9 C71 1.340(7) . ?
O10 C88 1.346(7) . ?
O11 C37 1.351(8) . ?
O12 H2' 0.69(6) . ?
O13 C23 1.352(8) . ?
N1 C10 1.471(9) . ?
N1 C16 1.503(9) . ?
N1 C9 1.504(8) . ?
N2 C15 1.337(9) . ?
N2 C11 1.340(8) . ?
N3 C1 1.482(9) . ?
N3 C24 1.490(9) . ?
N3 C30 1.504(9) . ?
N4 C25 1.323(9) . ?
N4 C29 1.345(10) . ?
N5 C46 1.495(8) . ?
N5 C72 1.504(8) . ?
N5 C64 1.506(8) . ?
N6 C51 1.338(9) . ?
N6 C47 1.340(9) . ?
N7 C110 1.487(10) . ?
N7 C38 1.491(9) . ?
N7 C111 1.502(9) . ?
N8 C63 1.337(11) . ?
N8 C59 1.341(10) . ?
N9 C80 1.477(8) . ?
N9 C94 1.499(8) . ?
N9 C109 1.511(8) . ?
N10 C89 1.344(8) . ?
N10 C93 1.360(9) . ?
N11 C95 1.488(8) . ?
N11 C101 1.494(8) . ?
N11 C81 1.494(8) . ?
N12 C96 1.329(8) . ?
N12 C100 1.345(8) . ?
C1 C2 1.504(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C8 1.371(10) . ?
C2 C3 1.410(10) . ?
C3 C4 1.392(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(11) . ?
C4 C5 1.515(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.383(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(10) . ?
C7 C9 1.501(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.498(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.352(11) . ?
C12 C13 1.373(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.529(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C23 1.392(10) . ?
C17 C18 1.406(11) . ?
C18 C19 1.364(14) . ?
C18 H18 0.9300 . ?
C19 C21 1.397(14) . ?
C19 C20 1.542(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.356(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(11) . ?
C22 H22 0.9300 . ?
C24 C25 1.488(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.390(11) . ?
C26 C27 1.347(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.496(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.383(10) . ?
C31 C37 1.403(9) . ?
C32 C33 1.402(12) . ?
C32 H32 0.9300 . ?
C33 C35 1.377(12) . ?
C33 C34 1.519(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.384(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(10) . ?
C36 H36 0.9300 . ?
C38 C39 1.503(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C45 1.371(10) . ?
C39 C40 1.374(10) . ?
C40 C41 1.378(12) . ?
C40 H40 0.9300 . ?
C41 C43 1.373(11) . ?
C41 C42 1.544(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.401(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.392(10) . ?
C44 C72 1.486(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.464(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.371(10) . ?
C48 C49 1.376(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.378(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.407(9) . ?
C52 C58 1.418(8) . ?
C52 C64 1.497(9) . ?
C53 C54 1.381(10) . ?
C53 H53 0.9300 . ?
C54 C56 1.378(10) . ?
C54 C55 1.496(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.383(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.384(9) . ?
C57 H57 0.9300 . ?
C59 C60 1.385(12) . ?
C59 C111 1.467(12) . ?
C60 C61 1.363(17) . ?
C60 H60 0.9300 . ?
C61 C62 1.333(18) . ?
C61 H61 0.9300 . ?
C62 C63 1.395(13) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.382(11) . ?
C65 C71 1.408(9) . ?
C65 C110 1.491(11) . ?
C66 C67 1.393(13) . ?
C66 H66 0.9300 . ?
C67 C69 1.397(12) . ?
C67 C68 1.530(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.382(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(9) . ?
C70 H70 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.527(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C76 1.366(11) . ?
C74 C75 1.401(11) . ?
C75 C77 1.373(9) . ?
C75 H75 0.9300 . ?
C76 C78 1.384(9) . ?
C76 H76 0.9300 . ?
C77 C79 1.398(9) . ?
C77 C80 1.511(9) . ?
C78 C79 1.374(9) . ?
C78 C81 1.489(9) . ?
C79 H79 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C88 1.396(9) . ?
C82 C83 1.401(9) . ?
C82 C109 1.493(9) . ?
C83 C84 1.363(12) . ?
C83 H83 0.9300 . ?
C84 C86 1.376(13) . ?
C84 C85 1.539(12) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C87 1.386(11) . ?
C86 H86 0.9300 . ?
C87 C88 1.394(9) . ?
C87 H87 0.9300 . ?
C89 C90 1.374(10) . ?
C89 C94 1.480(10) . ?
C90 C91 1.385(13) . ?
C90 H90 0.9300 . ?
C91 C92 1.356(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.365(11) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.479(10) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.374(10) . ?
C97 C98 1.367(12) . ?
C97 H97 0.9300 . ?
C98 C99 1.378(12) . ?
C98 H98 0.9300 . ?
C99 C100 1.377(11) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C102 1.517(10) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 C103 1.395(9) . ?
C102 C108 1.407(9) . ?
C103 C104 1.357(11) . ?
C103 H103 0.9300 . ?
C104 C106 1.387(11) . ?
C104 C105 1.525(11) . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C105 H10G 0.9600 . ?
C106 C107 1.386(9) . ?
C106 H106 0.9300 . ?
C107 C108 1.386(9) . ?
C107 H107 0.9300 . ?
C109 H10H 0.9700 . ?
C109 H10I 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
O14 Cl1 1.419(5) . ?
O15 Cl1 1.453(6) . ?
O16 Cl1 1.422(6) . ?
O17 Cl1 1.403(6) . ?
O22 Cl3 1.364(10) . ?
O23 Cl3 1.299(10) . ?
O24 Cl3 1.377(10) . ?
O25 Cl3 1.358(9) . ?
O26 Cl4 1.312(13) . ?
O27 Cl4 1.331(11) . ?
O28 Cl4 1.297(8) . ?
O29 Cl4 1.453(11) . ?
Cl2 O21A 1.47(2) . ?
Cl2 O18 1.50(2) . ?
Cl2 O20 1.50(2) . ?
Cl2 O19A 1.52(2) . ?
Cl2 O19 1.54(2) . ?
Cl2 O20A 1.59(2) . ?
Cl2 O18A 1.73(2) . ?
Cl2 O21 1.75(2) . ?
Cl5 O33 1.231(18) . ?
Cl5 O32 1.307(15) . ?
Cl5 O33A 1.323(13) . ?
Cl5 O30A 1.329(16) . ?
Cl5 O31A 1.379(19) . ?
Cl5 O30 1.400(15) . ?
Cl5 O31 1.413(18) . ?
Cl5 O32A 1.418(13) . ?
O34 C112 1.61(3) . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9500 . ?

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 O3 85.28(18) . . ?
O10 Cu1 N10 174.1(2) . . ?
O3 Cu1 N10 98.3(2) . . ?
O10 Cu1 N9 92.86(19) . . ?
O3 Cu1 N9 174.0(2) . . ?
N10 Cu1 N9 84.0(2) . . ?
O8 Cu2 O3 175.1(2) . . ?
O8 Cu2 O4 93.7(2) . . ?
O3 Cu2 O4 86.61(18) . . ?
O8 Cu2 O9 76.4(2) . . ?
O3 Cu2 O9 103.70(17) . . ?
O4 Cu2 O9 168.70(18) . . ?
O8 Cu2 O10 103.8(2) . . ?
O3 Cu2 O10 71.36(16) . . ?
O4 Cu2 O10 103.49(17) . . ?
O9 Cu2 O10 84.46(16) . . ?
O8 Cu2 Cu8 37.95(17) . . ?
O3 Cu2 Cu8 140.62(12) . . ?
O4 Cu2 Cu8 130.92(15) . . ?
O9 Cu2 Cu8 40.50(12) . . ?
O10 Cu2 Cu8 86.27(11) . . ?
O5 Cu3 O1 171.6(3) . . ?
O5 Cu3 O4 94.3(3) . . ?
O1 Cu3 O4 87.9(2) . . ?
O5 Cu3 O6 76.4(2) . . ?
O1 Cu3 O6 101.60(19) . . ?
O4 Cu3 O6 170.30(18) . . ?
O5 Cu3 Cu7 37.9(2) . . ?
O1 Cu3 Cu7 137.60(14) . . ?
O4 Cu3 Cu7 131.09(15) . . ?
O6 Cu3 Cu7 40.57(12) . . ?
O7 Cu4 O2 83.91(19) . . ?
O7 Cu4 N6 170.8(2) . . ?
O2 Cu4 N6 99.9(2) . . ?
O7 Cu4 N5 92.99(19) . . ?
O2 Cu4 N5 173.5(2) . . ?
N6 Cu4 N5 84.0(2) . . ?
O12 Cu5 O2 173.7(2) . . ?
O12 Cu5 O4 91.0(2) . . ?
O2 Cu5 O4 88.86(19) . . ?
O12 Cu5 O11 77.7(2) . . ?
O2 Cu5 O11 103.11(18) . . ?
O4 Cu5 O11 166.93(18) . . ?
O12 Cu5 O7 101.6(2) . . ?
O2 Cu5 O7 72.39(17) . . ?
O4 Cu5 O7 102.51(17) . . ?
O11 Cu5 O7 86.35(16) . . ?
O12 Cu5 Cu9 37.98(16) . . ?
O2 Cu5 Cu9 141.34(13) . . ?
O4 Cu5 Cu9 128.85(14) . . ?
O11 Cu5 Cu9 40.63(12) . . ?
O7 Cu5 Cu9 89.01(11) . . ?
O13 Cu6 O1 84.8(2) . . ?
O13 Cu6 N2 168.6(2) . . ?
O1 Cu6 N2 98.3(2) . . ?
O13 Cu6 N1 95.0(2) . . ?
O1 Cu6 N1 171.4(2) . . ?
N2 Cu6 N1 83.7(2) . . ?
O5 Cu7 O6 79.6(3) . . ?
O5 Cu7 N12 101.9(3) . . ?
O6 Cu7 N12 176.0(2) . . ?
O5 Cu7 N11 168.5(3) . . ?
O6 Cu7 N11 94.1(2) . . ?
N12 Cu7 N11 85.1(2) . . ?
O5 Cu7 Cu3 38.3(2) . . ?
O6 Cu7 Cu3 43.46(12) . . ?
N12 Cu7 Cu3 136.91(16) . . ?
N11 Cu7 Cu3 137.30(16) . . ?
O8 Cu8 O9 80.2(2) . . ?
O8 Cu8 N8 100.4(3) . . ?
O9 Cu8 N8 172.1(2) . . ?
O8 Cu8 N7 169.8(2) . . ?
O9 Cu8 N7 94.8(2) . . ?
N8 Cu8 N7 85.8(3) . . ?
O8 Cu8 Cu2 38.71(15) . . ?
O9 Cu8 Cu2 43.61(12) . . ?
N8 Cu8 Cu2 134.5(2) . . ?
N7 Cu8 Cu2 138.09(18) . . ?
O12 Cu9 O11 83.6(2) . . ?
O12 Cu9 N4 97.8(2) . . ?
O11 Cu9 N4 164.7(2) . . ?
O12 Cu9 N3 175.8(2) . . ?
O11 Cu9 N3 93.9(2) . . ?
N4 Cu9 N3 85.6(2) . . ?
O12 Cu9 Cu5 38.97(16) . . ?
O11 Cu9 Cu5 45.57(13) . . ?
N4 Cu9 Cu5 131.44(18) . . ?
N3 Cu9 Cu5 139.03(18) . . ?
Cu6 O1 Cu3 106.3(3) . . ?
Cu6 O1 H6' 119(7) . . ?
Cu3 O1 H6' 105(7) . . ?
Cu5 O2 Cu4 106.2(2) . . ?
Cu5 O2 H3' 114(4) . . ?
Cu4 O2 H3' 114(4) . . ?
Cu1 O3 Cu2 107.1(2) . . ?
Cu1 O3 H5' 130(6) . . ?
Cu2 O3 H5' 120(6) . . ?
Cu2 O4 Cu3 107.2(2) . . ?
Cu2 O4 Cu5 106.4(2) . . ?
Cu3 O4 Cu5 105.3(2) . . ?
Cu2 O4 H1' 108(6) . . ?
Cu3 O4 H1' 117(6) . . ?
Cu5 O4 H1' 112(6) . . ?
Cu7 O5 Cu3 103.8(4) . . ?
Cu7 O5 H4' 112(10) . . ?
Cu3 O5 H4' 129(10) . . ?
C108 O6 Cu7 128.2(4) . . ?
C108 O6 Cu3 133.5(4) . . ?
Cu7 O6 Cu3 95.97(17) . . ?
C58 O7 Cu4 128.3(4) . . ?
C58 O7 Cu5 124.1(4) . . ?
Cu4 O7 Cu5 92.88(17) . . ?
Cu8 O8 Cu2 103.3(3) . . ?
Cu8 O8 H9' 145(8) . . ?
Cu2 O8 H9' 112(8) . . ?
C71 O9 Cu8 126.3(4) . . ?
C71 O9 Cu2 132.5(4) . . ?
Cu8 O9 Cu2 95.89(18) . . ?
C88 O10 Cu1 126.5(4) . . ?
C88 O10 Cu2 121.4(4) . . ?
Cu1 O10 Cu2 92.01(16) . . ?
C37 O11 Cu9 125.1(4) . . ?
C37 O11 Cu5 131.6(4) . . ?
Cu9 O11 Cu5 93.80(19) . . ?
Cu9 O12 Cu5 103.0(3) . . ?
Cu9 O12 H2' 131(5) . . ?
Cu5 O12 H2' 109(5) . . ?
C23 O13 Cu6 127.5(4) . . ?
C10 N1 C16 110.3(6) . . ?
C10 N1 C9 112.2(5) . . ?
C16 N1 C9 107.2(6) . . ?
C10 N1 Cu6 104.6(4) . . ?
C16 N1 Cu6 105.7(4) . . ?
C9 N1 Cu6 116.7(4) . . ?
C15 N2 C11 119.0(6) . . ?
C15 N2 Cu6 126.2(5) . . ?
C11 N2 Cu6 114.2(5) . . ?
C1 N3 C24 111.3(5) . . ?
C1 N3 C30 109.0(6) . . ?
C24 N3 C30 109.5(6) . . ?
C1 N3 Cu9 116.6(4) . . ?
C24 N3 Cu9 108.0(4) . . ?
C30 N3 Cu9 102.0(4) . . ?
C25 N4 C29 118.8(7) . . ?
C25 N4 Cu9 114.0(5) . . ?
C29 N4 Cu9 125.2(5) . . ?
C46 N5 C72 111.5(5) . . ?
C46 N5 C64 109.0(5) . . ?
C72 N5 C64 108.6(5) . . ?
C46 N5 Cu4 106.0(4) . . ?
C72 N5 Cu4 116.3(4) . . ?
C64 N5 Cu4 105.0(4) . . ?
C51 N6 C47 119.7(6) . . ?
C51 N6 Cu4 125.3(5) . . ?
C47 N6 Cu4 113.7(5) . . ?
C110 N7 C38 109.8(6) . . ?
C110 N7 C111 109.0(6) . . ?
C38 N7 C111 109.9(6) . . ?
C110 N7 Cu8 105.8(4) . . ?
C38 N7 Cu8 113.5(4) . . ?
C111 N7 Cu8 108.7(5) . . ?
C63 N8 C59 120.2(7) . . ?
C63 N8 Cu8 125.5(6) . . ?
C59 N8 Cu8 113.9(6) . . ?
C80 N9 C94 111.9(5) . . ?
C80 N9 C109 107.3(5) . . ?
C94 N9 C109 108.3(5) . . ?
C80 N9 Cu1 117.2(4) . . ?
C94 N9 Cu1 108.5(4) . . ?
C109 N9 Cu1 103.0(4) . . ?
C89 N10 C93 118.2(6) . . ?
C89 N10 Cu1 115.2(4) . . ?
C93 N10 Cu1 126.2(5) . . ?
C95 N11 C101 108.5(5) . . ?
C95 N11 C81 112.7(5) . . ?
C101 N11 C81 110.4(5) . . ?
C95 N11 Cu7 107.1(4) . . ?
C101 N11 Cu7 108.9(4) . . ?
C81 N11 Cu7 109.2(4) . . ?
C96 N12 C100 119.2(6) . . ?
C96 N12 Cu7 114.5(5) . . ?
C100 N12 Cu7 126.0(5) . . ?
N3 C1 C2 113.7(6) . . ?
N3 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N3 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C8 C2 C3 116.9(7) . . ?
C8 C2 C1 123.4(6) . . ?
C3 C2 C1 119.4(7) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C6 C4 C3 118.8(7) . . ?
C6 C4 C5 121.7(8) . . ?
C3 C4 C5 119.4(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 121.9(7) . . ?
C4 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 117.7(7) . . ?
C6 C7 C9 120.6(7) . . ?
C8 C7 C9 121.6(6) . . ?
C2 C8 C7 123.1(7) . . ?
C2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C7 C9 N1 114.0(6) . . ?
C7 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C7 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 110.2(6) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 120.8(8) . . ?
N2 C11 C10 114.1(6) . . ?
C12 C11 C10 125.1(7) . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.7(9) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N2 C15 C14 122.7(8) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N1 C16 C17 114.6(6) . . ?
N1 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C23 C17 C18 118.3(8) . . ?
C23 C17 C16 122.8(7) . . ?
C18 C17 C16 118.6(7) . . ?
C19 C18 C17 122.7(9) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C21 117.8(9) . . ?
C18 C19 C20 122.1(12) . . ?
C21 C19 C20 120.1(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 120.4(9) . . ?
C22 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
C21 C22 C23 122.3(9) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
O13 C23 C22 118.8(7) . . ?
O13 C23 C17 122.8(7) . . ?
C22 C23 C17 118.4(7) . . ?
C25 C24 N3 112.7(6) . . ?
C25 C24 H24A 109.0 . . ?
N3 C24 H24A 109.0 . . ?
C25 C24 H24B 109.1 . . ?
N3 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N4 C25 C26 121.3(8) . . ?
N4 C25 C24 115.5(6) . . ?
C26 C25 C24 123.1(7) . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 116.9(9) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
N4 C29 C28 123.0(8) . . ?
N4 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 N3 114.8(6) . . ?
C31 C30 H30A 108.6 . . ?
N3 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
N3 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C37 119.4(8) . . ?
C32 C31 C30 118.5(7) . . ?
C37 C31 C30 122.1(7) . . ?
C31 C32 C33 122.8(8) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C35 C33 C32 116.6(8) . . ?
C35 C33 C34 123.6(10) . . ?
C32 C33 C34 119.8(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 121.8(8) . . ?
C33 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 121.3(7) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
O11 C37 C36 119.6(6) . . ?
O11 C37 C31 122.5(7) . . ?
C36 C37 C31 117.9(7) . . ?
N7 C38 C39 114.2(6) . . ?
N7 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N7 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C45 C39 C40 118.9(7) . . ?
C45 C39 C38 120.7(6) . . ?
C40 C39 C38 120.3(7) . . ?
C39 C40 C41 121.7(8) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C43 C41 C40 118.2(7) . . ?
C43 C41 C42 120.3(9) . . ?
C40 C41 C42 121.5(9) . . ?
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 . . ?
C41 C43 C44 122.5(8) . . ?
C41 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 116.4(7) . . ?
C45 C44 C72 122.8(6) . . ?
C43 C44 C72 120.7(7) . . ?
C39 C45 C44 122.3(6) . . ?
C39 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C47 C46 N5 110.0(5) . . ?
C47 C46 H46A 109.7 . . ?
N5 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
N5 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N6 C47 C48 122.4(8) . . ?
N6 C47 C46 115.5(6) . . ?
C48 C47 C46 122.1(7) . . ?
C47 C48 C49 117.5(8) . . ?
C47 C48 H48 121.2 . . ?
C49 C48 H48 121.2 . . ?
C48 C49 C50 121.1(9) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 117.3(9) . . ?
C51 C50 H50 121.3 . . ?
C49 C50 H50 121.3 . . ?
N6 C51 C50 121.8(8) . . ?
N6 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C53 C52 C58 117.9(6) . . ?
C53 C52 C64 119.7(6) . . ?
C58 C52 C64 122.3(6) . . ?
C54 C53 C52 123.1(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C56 C54 C53 117.2(7) . . ?
C56 C54 C55 121.1(8) . . ?
C53 C54 C55 121.6(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C57 121.9(7) . . ?
C54 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 121.2(6) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
O7 C58 C57 119.5(6) . . ?
O7 C58 C52 121.8(6) . . ?
C57 C58 C52 118.7(6) . . ?
N8 C59 C60 119.5(10) . . ?
N8 C59 C111 117.6(7) . . ?
C60 C59 C111 122.9(9) . . ?
C61 C60 C59 120.9(11) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 118.5(12) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C61 C62 C63 120.7(13) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
N8 C63 C62 120.1(11) . . ?
N8 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C52 C64 N5 113.5(5) . . ?
C52 C64 H64A 108.9 . . ?
N5 C64 H64A 108.9 . . ?
C52 C64 H64B 108.9 . . ?
N5 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C71 118.7(8) . . ?
C66 C65 C110 117.5(7) . . ?
C71 C65 C110 123.7(7) . . ?
C65 C66 C67 122.8(8) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C69 117.8(8) . . ?
C66 C67 C68 121.4(10) . . ?
C69 C67 C68 120.8(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C67 120.2(8) . . ?
C70 C69 H69 119.9 . . ?
C67 C69 H69 119.9 . . ?
C69 C70 C71 121.6(7) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
O9 C71 C70 119.6(6) . . ?
O9 C71 C65 121.5(6) . . ?
C70 C71 C65 118.9(6) . . ?
C44 C72 N5 114.6(6) . . ?
C44 C72 H72A 108.6 . . ?
N5 C72 H72A 108.6 . . ?
C44 C72 H72B 108.6 . . ?
N5 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 118.2(7) . . ?
C76 C74 C73 121.7(8) . . ?
C75 C74 C73 120.1(8) . . ?
C77 C75 C74 121.7(7) . . ?
C77 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C74 C76 C78 121.9(7) . . ?
C74 C76 H76 119.1 . . ?
C78 C76 H76 119.1 . . ?
C75 C77 C79 118.1(6) . . ?
C75 C77 C80 118.1(6) . . ?
C79 C77 C80 123.6(6) . . ?
C79 C78 C76 118.8(6) . . ?
C79 C78 C81 119.9(6) . . ?
C76 C78 C81 121.3(6) . . ?
C78 C79 C77 121.4(6) . . ?
C78 C79 H79 119.3 . . ?
C77 C79 H79 119.3 . . ?
N9 C80 C77 118.2(5) . . ?
N9 C80 H80A 107.8 . . ?
C77 C80 H80A 107.8 . . ?
N9 C80 H80B 107.8 . . ?
C77 C80 H80B 107.8 . . ?
H80A C80 H80B 107.1 . . ?
C78 C81 N11 113.4(5) . . ?
C78 C81 H81A 108.9 . . ?
N11 C81 H81A 108.9 . . ?
C78 C81 H81B 108.9 . . ?
N11 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C88 C82 C83 119.1(7) . . ?
C88 C82 C109 122.6(6) . . ?
C83 C82 C109 118.2(7) . . ?
C84 C83 C82 122.3(8) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C83 C84 C86 118.6(8) . . ?
C83 C84 C85 121.8(10) . . ?
C86 C84 C85 119.6(10) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 C87 120.8(8) . . ?
C84 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 120.9(8) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.5 . . ?
O10 C88 C87 119.2(6) . . ?
O10 C88 C82 122.4(6) . . ?
C87 C88 C82 118.4(6) . . ?
N10 C89 C90 122.2(7) . . ?
N10 C89 C94 116.1(6) . . ?
C90 C89 C94 121.7(7) . . ?
C89 C90 C91 117.9(8) . . ?
C89 C90 H90 121.0 . . ?
C91 C90 H90 121.0 . . ?
C92 C91 C90 120.9(9) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 118.5(9) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
N10 C93 C92 122.4(8) . . ?
N10 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C89 C94 N9 111.5(5) . . ?
C89 C94 H94A 109.3 . . ?
N9 C94 H94A 109.3 . . ?
C89 C94 H94B 109.3 . . ?
N9 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C96 C95 N11 112.6(5) . . ?
C96 C95 H95A 109.1 . . ?
N11 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
N11 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
N12 C96 C97 122.1(7) . . ?
N12 C96 C95 114.9(6) . . ?
C97 C96 C95 123.0(7) . . ?
C98 C97 C96 119.5(8) . . ?
C98 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
C97 C98 C99 118.5(8) . . ?
C97 C98 H98 120.7 . . ?
C99 C98 H98 120.7 . . ?
C100 C99 C98 119.8(8) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
N12 C100 C99 121.0(7) . . ?
N12 C100 H100 119.5 . . ?
C99 C100 H100 119.5 . . ?
N11 C101 C102 115.1(6) . . ?
N11 C101 H10C 108.5 . . ?
C102 C101 H10C 108.5 . . ?
N11 C101 H10D 108.5 . . ?
C102 C101 H10D 108.5 . . ?
H10C C101 H10D 107.5 . . ?
C103 C102 C108 119.2(7) . . ?
C103 C102 C101 118.6(6) . . ?
C108 C102 C101 122.1(6) . . ?
C104 C103 C102 123.0(7) . . ?
C104 C103 H103 118.5 . . ?
C102 C103 H103 118.5 . . ?
C103 C104 C106 117.5(7) . . ?
C103 C104 C105 121.5(8) . . ?
C106 C104 C105 120.9(8) . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C104 C105 H10G 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C104 C106 C107 121.3(8) . . ?
C104 C106 H106 119.4 . . ?
C107 C106 H106 119.4 . . ?
C108 C107 C106 121.1(7) . . ?
C108 C107 H107 119.4 . . ?
C106 C107 H107 119.4 . . ?
O6 C108 C107 120.5(6) . . ?
O6 C108 C102 121.7(6) . . ?
C107 C108 C102 117.8(6) . . ?
C82 C109 N9 113.5(5) . . ?
C82 C109 H10H 108.9 . . ?
N9 C109 H10H 108.9 . . ?
C82 C109 H10I 108.9 . . ?
N9 C109 H10I 108.9 . . ?
H10H C109 H10I 107.7 . . ?
N7 C110 C65 114.7(6) . . ?
N7 C110 H11A 108.6 . . ?
C65 C110 H11A 108.6 . . ?
N7 C110 H11B 108.6 . . ?
C65 C110 H11B 108.6 . . ?
H11A C110 H11B 107.6 . . ?
C59 C111 N7 113.3(7) . . ?
C59 C111 H11C 108.9 . . ?
N7 C111 H11C 108.9 . . ?
C59 C111 H11D 108.9 . . ?
N7 C111 H11D 108.9 . . ?
H11C C111 H11D 107.7 . . ?
O17 Cl1 O14 110.7(5) . . ?
O17 Cl1 O16 109.1(4) . . ?
O14 Cl1 O16 109.5(4) . . ?
O17 Cl1 O15 109.5(4) . . ?
O14 Cl1 O15 108.2(3) . . ?
O16 Cl1 O15 109.9(4) . . ?
O23 Cl3 O25 114.6(7) . . ?
O23 Cl3 O22 98.5(9) . . ?
O25 Cl3 O22 115.2(9) . . ?
O23 Cl3 O24 119.5(10) . . ?
O25 Cl3 O24 105.0(7) . . ?
O22 Cl3 O24 103.9(8) . . ?
O28 Cl4 O26 108.8(11) . . ?
O28 Cl4 O27 114.8(9) . . ?
O26 Cl4 O27 100.5(10) . . ?
O28 Cl4 O29 110.5(7) . . ?
O26 Cl4 O29 110.9(10) . . ?
O27 Cl4 O29 110.8(10) . . ?
O21A Cl2 O18 32.5(15) . . ?
O21A Cl2 O20 149.3(19) . . ?
O18 Cl2 O20 135.1(16) . . ?
O21A Cl2 O19A 120.5(16) . . ?
O18 Cl2 O19A 146.1(17) . . ?
O20 Cl2 O19A 78.7(15) . . ?
O21A Cl2 O19 89.7(18) . . ?
O18 Cl2 O19 105.1(16) . . ?
O20 Cl2 O19 117.6(15) . . ?
O19A Cl2 O19 42.4(15) . . ?
O21A Cl2 O20A 113.7(16) . . ?
O18 Cl2 O20A 98.6(17) . . ?
O20 Cl2 O20A 38.1(12) . . ?
O19A Cl2 O20A 114.9(16) . . ?
O19 Cl2 O20A 155.6(15) . . ?
O21A Cl2 O18A 108.5(17) . . ?
O18 Cl2 O18A 81.5(17) . . ?
O20 Cl2 O18A 89.0(17) . . ?
O19A Cl2 O18A 100.4(15) . . ?
O19 Cl2 O18A 84.6(17) . . ?
O20A Cl2 O18A 93.6(13) . . ?
O21A Cl2 O21 67.4(16) . . ?
O18 Cl2 O21 93.3(15) . . ?
O20 Cl2 O21 92.9(15) . . ?
O19A Cl2 O21 85.3(16) . . ?
O19 Cl2 O21 99.3(15) . . ?
O20A Cl2 O21 84.6(16) . . ?
O18A Cl2 O21 174.2(14) . . ?
O33 Cl5 O32 120.8(17) . . ?
O33 Cl5 O33A 47.5(14) . . ?
O32 Cl5 O33A 147.7(16) . . ?
O33 Cl5 O30A 166.8(18) . . ?
O32 Cl5 O30A 68.9(13) . . ?
O33A Cl5 O30A 119.3(16) . . ?
O33 Cl5 O31A 77.5(18) . . ?
O32 Cl5 O31A 103.3(19) . . ?
O33A Cl5 O31A 102.3(14) . . ?
O30A Cl5 O31A 110.1(15) . . ?
O33 Cl5 O30 110.8(15) . . ?
O32 Cl5 O30 107.6(13) . . ?
O33A Cl5 O30 64.8(12) . . ?
O30A Cl5 O30 56.1(14) . . ?
O31A Cl5 O30 136.0(16) . . ?
O33 Cl5 O31 109.8(19) . . ?
O32 Cl5 O31 100.7(17) . . ?
O33A Cl5 O31 111.6(17) . . ?
O30A Cl5 O31 74.7(15) . . ?
O31A Cl5 O31 37.0(13) . . ?
O30 Cl5 O31 105.7(13) . . ?
O33 Cl5 O32A 76.7(17) . . ?
O32 Cl5 O32A 46.3(11) . . ?
O33A Cl5 O32A 106.2(11) . . ?
O30A Cl5 O32A 109.7(12) . . ?
O31A Cl5 O32A 108.7(15) . . ?
O30 Cl5 O32A 115.3(13) . . ?
O31 Cl5 O32A 132.9(15) . . ?
O34 C112 H11E 110.0 . . ?
O34 C112 H11F 109.0 . . ?
H11E C112 H11F 109.0 . . ?
O34 C112 H11G 109.0 . . ?
H11E C112 H11G 110.0 . . ?
H11F C112 H11G 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 960634'
