Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global

_publ_contact_author_email       REINAUD@BIOMEDICALE.UNIV-PARIS5.FR

_publ_contact_author_name        'Prof Olivia Reinaud'
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_publ_contact_author_address     
;
Laboratoire de Chimie et biochimie pharmacologique et toxicologique
University René Descartes - CNRS UMR 8601
45, rue des Saints-Pères
Paris cedex 06
75270
FRANCE
;

_publ_section_title              
;
Supramolecular control of an organic radical
coupled to a metal ion embedded at the entrance of a hydrophobic cavity
;

loop_
_publ_author_name
'Olivia Reinaud'
'Morgan Campion'
'Benedicte Douziech'
'Michel Giorgi'
'Y.Le Mest'
'Oliver Seneque'

data_os297a
_database_code_CSD               215663

_audit_creation_method           maXus
_chemical_compound_source        'Local laboratory'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97.5 H125 Cl2 Cu N7 O14'
_chemical_formula_weight         1753.49

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   'P -1'

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

_cell_length_a                   15.9658(3)
_cell_length_b                   15.9740(3)
_cell_length_c                   22.8602(5)
_cell_angle_alpha                86.1320(7)
_cell_angle_beta                 74.1240(8)
_cell_angle_gamma                61.927(8)
_cell_volume                     4935.15(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15658
_cell_measurement_theta_min      1
_cell_measurement_theta_max      24

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    0.337
_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      173(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  KappaCCD
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15644
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         24.97
_reflns_number_total             15644
_reflns_number_gt                12076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1211P)^2^+14.0952P] where P=(Fo^2^+2Fc^2^)/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         15658
_refine_ls_number_parameters     1059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2589
_refine_ls_wR_factor_gt          0.2328
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.004
_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.904
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.082

_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G & Spagna, R.
(1999). J. Appl. Cryst. 32, 115-119.

Nonius (1998). Kappa CCD Reference Manual. Nonius B.V., P.O. Box 811, 2600
Av, Delft, The Netherlands.

Otwinowski, Z. and Minor, W. " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet, Eds.,
Academic Press.

Sheldrick, G.M. (1997).  SHELXL97. Program for the refinement of crystal
structures.  Univ. of G\"ottingen, Germany.
;

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 0.23988(4) 0.22766(4) 0.05920(2) 0.03405(19) Uani 1 1 d . . .
Cl1 Cl 0.7459(3) 0.2902(3) 0.0428(2) 0.1669(16) Uani 1 1 d . . .
Cl2 Cl 0.6192(4) 0.6297(4) 0.1194(2) 0.1060(15) Uani 0.50 1 d P . .
Cl3 Cl 0.4948(10) 0.6099(10) 0.0568(6) 0.160(4) Uiso 0.30 1 d P . .
Cl4 Cl 0.478(2) 0.544(2) 0.1382(14) 0.219(11) Uiso 0.20 1 d P . .
O1 O 0.4870(3) 0.2575(3) 0.19345(16) 0.0522(10) Uani 1 1 d . . .
O2 O 0.2346(3) 0.3685(2) 0.21063(15) 0.0454(9) Uani 1 1 d . . .
O3 O -0.0571(2) 0.4147(2) 0.15680(13) 0.0358(7) Uani 1 1 d . . .
O4 O -0.0052(3) 0.1726(3) 0.17267(14) 0.0393(8) Uani 1 1 d . . .
O5 O 0.2343(3) -0.0902(3) 0.13399(14) 0.0430(8) Uani 1 1 d . . .
O6 O 0.4218(2) 0.0369(2) 0.16600(13) 0.0377(8) Uani 1 1 d . . .
O7 O 0.2619(2) 0.2346(3) -0.02743(14) 0.0454(9) Uani 1 1 d . . .
O8 O -0.0398(4) 0.2361(4) -0.1528(2) 0.0817(15) Uani 1 1 d . . .
O9 O 0.0952(4) 0.1723(4) -0.22539(18) 0.0755(14) Uani 1 1 d . . .
O11 O 0.6750(12) 0.3504(11) 0.0174(7) 0.261(8) Uani 1 1 d . . .
O12 O 0.8382(10) 0.2647(9) 0.0002(6) 0.120(4) Uiso 0.60 1 d P . .
O13 O 0.7356(7) 0.3508(7) 0.0835(5) 0.082(2) Uiso 0.60 1 d P . .
O16 O 0.8976(16) 0.0053(15) 0.0723(9) 0.165(7) Uiso 0.50 1 d P . .
O17 O 0.9974(11) -0.0435(11) 0.0372(7) 0.120(4) Uiso 0.50 1 d P . .
O113 O 0.7490(12) 0.2821(12) 0.1106(8) 0.104(5) Uiso 0.40 1 d P . .
O124 O 0.720(2) 0.216(2) 0.0457(7) 0.45(2) Uani 1 1 d . . .
O125 O 0.8203(14) 0.3353(13) 0.0574(8) 0.114(5) Uiso 0.40 1 d P . .
N1 N 0.2199(3) 0.3740(3) 0.06974(18) 0.0431(10) Uani 1 1 d . . .
N2 N 0.2299(4) 0.5007(3) 0.0906(2) 0.0617(14) Uani 1 1 d . . .
N3 N 0.0488(4) 0.2107(4) -0.1737(2) 0.0571(13) Uani 1 1 d . . .
N4 N 0.1030(3) 0.2409(3) 0.07118(16) 0.0368(9) Uani 1 1 d . . .
H4 H 0.0670 0.2716 0.1087 0.044 Uiso 1 1 d R . .
N5 N 0.3903(3) 0.1619(3) 0.04361(16) 0.0353(9) Uani 1 1 d . . .
N6 N 0.5456(3) 0.0824(3) 0.04397(19) 0.0467(11) Uani 1 1 d . . .
N7 N 0.2216(3) 0.2022(3) 0.14779(17) 0.0373(9) Uani 1 1 d . . .
C1 C 0.0329(4) 0.4894(4) 0.2111(2) 0.0461(13) Uani 1 1 d . . .
H1A H 0.0822 0.4408 0.1792 0.055 Uiso 1 1 d R . .
H1B H -0.0054 0.5446 0.1915 0.055 Uiso 1 1 d R . .
C2 C -0.0349(4) 0.4520(3) 0.2493(2) 0.0328(10) Uani 1 1 d . . .
C3 C -0.0558(4) 0.4531(3) 0.3122(2) 0.0352(10) Uani 1 1 d . . .
H3 H -0.0267 0.4768 0.3318 0.042 Uiso 1 1 d R . .
C4 C -0.1195(4) 0.4196(3) 0.3468(2) 0.0359(11) Uani 1 1 d . . .
C5 C -0.1591(4) 0.3835(4) 0.3159(2) 0.0384(11) Uani 1 1 d . . .
H5 H -0.2010 0.3604 0.3380 0.046 Uiso 1 1 d R . .
C6 C -0.1398(4) 0.3797(3) 0.2526(2) 0.0355(11) Uani 1 1 d . . .
C7 C -0.0786(3) 0.4163(3) 0.22036(19) 0.0318(10) Uani 1 1 d . . .
C8 C -0.1276(4) 0.4972(4) 0.1355(2) 0.0530(15) Uani 1 1 d . . .
H8A H -0.1911 0.4995 0.1489 0.064 Uiso 1 1 d R . .
H8B H -0.1070 0.4937 0.0918 0.064 Uiso 1 1 d R . .
H8C H -0.1317 0.5535 0.1515 0.064 Uiso 1 1 d R . .
C9 C -0.1859(4) 0.3388(4) 0.2211(2) 0.0411(12) Uani 1 1 d . . .
H9A H -0.1586 0.3353 0.1773 0.049 Uiso 1 1 d R . .
H9B H -0.2563 0.3812 0.2306 0.049 Uiso 1 1 d R . .
C10 C -0.1690(4) 0.2411(4) 0.2405(2) 0.0377(11) Uani 1 1 d . . .
C11 C -0.2396(4) 0.2287(4) 0.2862(2) 0.0372(11) Uani 1 1 d . . .
H11 H -0.2998 0.2814 0.3036 0.045 Uiso 1 1 d R . .
C12 C -0.2239(4) 0.1407(4) 0.3073(2) 0.0387(11) Uani 1 1 d . . .
C13 C -0.1349(4) 0.0616(4) 0.2782(2) 0.0370(11) Uani 1 1 d . . .
H13 H -0.1243 0.0014 0.2903 0.044 Uiso 1 1 d R . .
C14 C -0.0626(3) 0.0709(3) 0.2326(2) 0.0352(10) Uani 1 1 d . . .
C15 C -0.0802(4) 0.1614(4) 0.2149(2) 0.0353(11) Uani 1 1 d . . .
C16 C 0.0021(4) 0.1564(4) 0.1096(2) 0.0475(13) Uani 1 1 d . . .
H16A H -0.0518 0.2086 0.0972 0.057 Uiso 1 1 d R . .
H16B H 0.0003 0.0979 0.1037 0.057 Uiso 1 1 d R . .
C17 C 0.1003(4) 0.1491(4) 0.0731(2) 0.0440(12) Uani 1 1 d . . .
H17A H 0.1513 0.1041 0.0910 0.053 Uiso 1 1 d R . .
H17B H 0.1157 0.1244 0.0317 0.053 Uiso 1 1 d R . .
C18 C 0.0525(4) 0.3033(4) 0.0273(2) 0.0398(12) Uani 1 1 d . . .
H18A H -0.0136 0.3105 0.0366 0.048 Uiso 1 1 d R . .
H18B H 0.0467 0.3658 0.0322 0.048 Uiso 1 1 d R . .
C19 C 0.1051(3) 0.2644(3) -0.03755(19) 0.0350(11) Uani 1 1 d . . .
C20 C 0.2070(3) 0.2357(3) -0.06101(19) 0.0333(10) Uani 1 1 d . . .
C21 C 0.2515(4) 0.2068(4) -0.1236(2) 0.0405(12) Uani 1 1 d . . .
H21 H 0.3173 0.1920 -0.1405 0.049 Uiso 1 1 d R . .
C22 C 0.1993(4) 0.2003(4) -0.1604(2) 0.0426(12) Uani 1 1 d . . .
H22 H 0.2299 0.1796 -0.2014 0.051 Uiso 1 1 d R . .
C23 C 0.1013(4) 0.2236(4) -0.1357(2) 0.0429(12) Uani 1 1 d . . .
C24 C 0.0531(4) 0.2567(4) -0.0750(2) 0.0404(12) Uani 1 1 d . . .
H24 H -0.0133 0.2731 -0.0593 0.048 Uiso 1 1 d R . .
C25 C 0.0345(4) -0.0166(4) 0.2046(2) 0.0394(11) Uani 1 1 d . . .
H25A H 0.0553 -0.0103 0.1612 0.047 Uiso 1 1 d R . .
H25B H 0.0236 -0.0718 0.2094 0.047 Uiso 1 1 d R . .
C26 C 0.1159(3) -0.0328(3) 0.2323(2) 0.0316(10) Uani 1 1 d . . .
C27 C 0.0981(4) -0.0143(3) 0.2941(2) 0.0345(10) Uani 1 1 d . . .
H27 H 0.0331 0.0138 0.3182 0.041 Uiso 1 1 d R . .
C28 C 0.1727(4) -0.0351(3) 0.3216(2) 0.0349(10) Uani 1 1 d . . .
C29 C 0.2686(4) -0.0737(3) 0.2836(2) 0.0345(10) Uani 1 1 d . . .
H29 H 0.3203 -0.0891 0.3006 0.041 Uiso 1 1 d R . .
C30 C 0.2905(3) -0.0918(3) 0.2214(2) 0.0316(10) Uani 1 1 d . . .
C31 C 0.2135(3) -0.0724(3) 0.1960(2) 0.0320(10) Uani 1 1 d . . .
C32 C 0.2474(5) -0.1810(5) 0.1178(3) 0.0665(18) Uani 1 1 d . . .
H32A H 0.3058 -0.2297 0.1270 0.080 Uiso 1 1 d R . .
H32B H 0.2549 -0.1857 0.0748 0.080 Uiso 1 1 d R . .
H32C H 0.1915 -0.1891 0.1399 0.080 Uiso 1 1 d R . .
C33 C 0.3968(3) -0.1381(3) 0.1808(2) 0.0344(10) Uani 1 1 d . . .
H33A H 0.4211 -0.2062 0.1762 0.041 Uiso 1 1 d R . .
H33B H 0.3978 -0.1140 0.1406 0.041 Uiso 1 1 d R . .
C34 C 0.4646(3) -0.1198(3) 0.20625(19) 0.0310(10) Uani 1 1 d . . .
C35 C 0.5158(3) -0.1866(3) 0.2432(2) 0.0327(10) Uani 1 1 d . . .
H35 H 0.5131 -0.2437 0.2461 0.039 Uiso 1 1 d R . .
C36 C 0.5712(3) -0.1721(3) 0.27522(19) 0.0307(10) Uani 1 1 d . . .
C37 C 0.5755(3) -0.0871(3) 0.26778(19) 0.0315(10) Uani 1 1 d . . .
H37 H 0.6109 -0.0745 0.2890 0.038 Uiso 1 1 d R . .
C38 C 0.5288(3) -0.0193(3) 0.23001(18) 0.0292(10) Uani 1 1 d . . .
C39 C 0.4729(3) -0.0364(3) 0.19949(18) 0.0290(10) Uani 1 1 d . . .
C40 C 0.4363(4) 0.0157(4) 0.1028(2) 0.0398(12) Uani 1 1 d . . .
H40A H 0.3776 0.0163 0.0979 0.048 Uiso 1 1 d R . .
H40B H 0.4913 -0.0472 0.0896 0.048 Uiso 1 1 d R . .
C41 C 0.4560(4) 0.0867(3) 0.06461(19) 0.0364(11) Uani 1 1 d . . .
C42 C 0.4414(4) 0.2058(4) 0.0086(2) 0.0465(13) Uani 1 1 d . . .
H42 H 0.4145 0.2596 -0.0125 0.056 Uiso 1 1 d R . .
C43 C 0.5370(4) 0.1575(4) 0.0087(3) 0.0536(14) Uani 1 1 d . . .
H43 H 0.5870 0.1726 -0.0106 0.064 Uiso 1 1 d R . .
C44 C 0.6383(4) 0.0081(5) 0.0545(3) 0.0648(18) Uani 1 1 d . . .
H44A H 0.6818 -0.0283 0.0168 0.078 Uiso 1 1 d R . .
H44B H 0.6239 -0.0329 0.0834 0.078 Uiso 1 1 d R . .
H44C H 0.6696 0.0367 0.0702 0.078 Uiso 1 1 d R . .
C45 C 0.5401(4) 0.0690(3) 0.2225(2) 0.0356(11) Uani 1 1 d . . .
H45A H 0.5363 0.0895 0.1820 0.043 Uiso 1 1 d R . .
H45B H 0.6056 0.0527 0.2250 0.043 Uiso 1 1 d R . .
C46 C 0.4657(3) 0.1527(3) 0.26881(19) 0.0303(10) Uani 1 1 d . . .
C47 C 0.4220(4) 0.1407(3) 0.3282(2) 0.0333(10) Uani 1 1 d . . .
H47 H 0.4376 0.0796 0.3403 0.040 Uiso 1 1 d R . .
C48 C 0.3557(4) 0.2180(4) 0.3701(2) 0.0364(11) Uani 1 1 d . . .
C49 C 0.3300(4) 0.3087(4) 0.3500(2) 0.0390(11) Uani 1 1 d . . .
H49 H 0.2819 0.3608 0.3767 0.047 Uiso 1 1 d R . .
C50 C 0.3712(4) 0.3240(3) 0.2916(2) 0.0387(11) Uani 1 1 d . . .
C51 C 0.4420(4) 0.2448(3) 0.2517(2) 0.0367(11) Uani 1 1 d . . .
C52 C 0.5772(5) 0.2614(6) 0.1902(4) 0.085(2) Uani 1 1 d . . .
H52A H 0.5620 0.3170 0.2135 0.102 Uiso 1 1 d R . .
H52B H 0.6087 0.2640 0.1483 0.102 Uiso 1 1 d R . .
H52C H 0.6208 0.2056 0.2062 0.102 Uiso 1 1 d R . .
C53 C 0.3412(4) 0.4244(3) 0.2720(2) 0.0429(12) Uani 1 1 d . . .
H53A H 0.3590 0.4573 0.2964 0.051 Uiso 1 1 d R . .
H53B H 0.3784 0.4206 0.2300 0.051 Uiso 1 1 d R . .
C54 C 0.2329(4) 0.4833(3) 0.2754(2) 0.0382(11) Uani 1 1 d . . .
C55 C 0.1784(4) 0.5681(3) 0.3109(2) 0.0356(11) Uani 1 1 d . . .
H55 H 0.2095 0.5864 0.3324 0.043 Uiso 1 1 d R . .
C56 C 0.0785(4) 0.6285(3) 0.3164(2) 0.0328(10) Uani 1 1 d . . .
C57 C 0.0355(4) 0.6005(3) 0.2824(2) 0.0369(11) Uani 1 1 d . . .
H57 H -0.0306 0.6400 0.2844 0.044 Uiso 1 1 d R . .
C58 C 0.0865(4) 0.5156(4) 0.2455(2) 0.0377(11) Uani 1 1 d . . .
C59 C 0.1848(4) 0.4574(3) 0.2430(2) 0.0395(11) Uani 1 1 d . . .
C60 C 0.3012(4) 0.3619(4) 0.1516(2) 0.0454(12) Uani 1 1 d . . .
H60A H 0.3426 0.3890 0.1555 0.054 Uiso 1 1 d R . .
H60B H 0.3440 0.2952 0.1378 0.054 Uiso 1 1 d R . .
C61 C 0.2495(4) 0.4112(4) 0.1047(2) 0.0441(13) Uani 1 1 d . . .
C62 C 0.1806(5) 0.4419(4) 0.0314(3) 0.0579(16) Uani 1 1 d . . .
H62 H 0.1548 0.4352 0.0012 0.070 Uiso 1 1 d R . .
C63 C 0.1857(6) 0.5206(5) 0.0443(3) 0.072(2) Uani 1 1 d . . .
H63 H 0.1636 0.5774 0.0253 0.086 Uiso 1 1 d R . .
C64 C 0.2514(7) 0.5668(5) 0.1177(4) 0.088(2) Uani 1 1 d . . .
H64A H 0.2439 0.6197 0.0932 0.106 Uiso 1 1 d R . .
H64B H 0.3180 0.5331 0.1207 0.106 Uiso 1 1 d R . .
H64C H 0.2068 0.5895 0.1577 0.106 Uiso 1 1 d R . .
C65 C -0.1470(4) 0.4254(4) 0.4171(2) 0.0460(13) Uani 1 1 d . . .
C66 C -0.0961(6) 0.4668(5) 0.4443(3) 0.0691(19) Uani 1 1 d . . .
H66A H -0.1162 0.4675 0.4881 0.083 Uiso 1 1 d R . .
H66B H -0.1149 0.5306 0.4326 0.083 Uiso 1 1 d R . .
H66C H -0.0257 0.4289 0.4299 0.083 Uiso 1 1 d R . .
C67 C -0.2583(6) 0.4941(6) 0.4410(3) 0.080(2) Uani 1 1 d . . .
H67A H -0.2956 0.4711 0.4269 0.096 Uiso 1 1 d R . .
H67B H -0.2717 0.5557 0.4265 0.096 Uiso 1 1 d R . .
H67C H -0.2767 0.4987 0.4848 0.096 Uiso 1 1 d R . .
C68 C -0.1283(9) 0.3299(6) 0.4402(3) 0.104(3) Uani 1 1 d . . .
H68A H -0.1618 0.3048 0.4236 0.125 Uiso 1 1 d R . .
H68B H -0.1514 0.3354 0.4839 0.125 Uiso 1 1 d R . .
H68C H -0.0586 0.2878 0.4276 0.125 Uiso 1 1 d R . .
C69 C -0.2962(4) 0.1264(4) 0.3616(3) 0.0500(14) Uani 1 1 d . . .
C70 C -0.3944(5) 0.2157(6) 0.3816(4) 0.090(3) Uani 1 1 d . . .
H70A H -0.4384 0.2029 0.4142 0.107 Uiso 1 1 d R . .
H70B H -0.4227 0.2367 0.3479 0.107 Uiso 1 1 d R . .
H70C H -0.3839 0.2646 0.3955 0.107 Uiso 1 1 d R . .
C71 C -0.2496(6) 0.0963(8) 0.4140(3) 0.095(3) Uani 1 1 d . . .
H71A H -0.2420 0.1471 0.4277 0.114 Uiso 1 1 d R . .
H71B H -0.1861 0.0414 0.4006 0.114 Uiso 1 1 d R . .
H71C H -0.2913 0.0811 0.4467 0.114 Uiso 1 1 d R . .
C72 C -0.3169(6) 0.0488(6) 0.3459(4) 0.076(2) Uani 1 1 d . . .
H72A H -0.3555 0.0354 0.3817 0.091 Uiso 1 1 d R . .
H72B H -0.2556 -0.0076 0.3301 0.091 Uiso 1 1 d R . .
H72C H -0.3527 0.0694 0.3156 0.091 Uiso 1 1 d R . .
C73 C 0.1493(4) -0.0161(4) 0.3906(2) 0.0445(12) Uani 1 1 d . . .
C74 C 0.0746(7) 0.0874(6) 0.4092(3) 0.085(2) Uani 1 1 d . . .
H74A H 0.0990 0.1267 0.3847 0.102 Uiso 1 1 d R . .
H74B H 0.0652 0.1012 0.4514 0.102 Uiso 1 1 d R . .
H74C H 0.0129 0.1001 0.4028 0.102 Uiso 1 1 d R . .
C75 C 0.1070(7) -0.0787(6) 0.4246(3) 0.084(2) Uani 1 1 d . . .
H75A H 0.1059 -0.0775 0.4668 0.101 Uiso 1 1 d R . .
H75B H 0.1474 -0.1429 0.4067 0.101 Uiso 1 1 d R . .
H75C H 0.0410 -0.0557 0.4216 0.101 Uiso 1 1 d R . .
C76 C 0.2413(6) -0.0376(8) 0.4097(3) 0.104(3) Uani 1 1 d . . .
H76A H 0.2711 -0.0001 0.3886 0.124 Uiso 1 1 d R . .
H76B H 0.2875 -0.1039 0.4000 0.124 Uiso 1 1 d R . .
H76C H 0.2233 -0.0233 0.4529 0.124 Uiso 1 1 d R . .
C77 C 0.6210(4) -0.2462(4) 0.3170(2) 0.0404(12) Uani 1 1 d . . .
C78 C 0.5418(5) -0.2482(5) 0.3708(3) 0.071(2) Uani 1 1 d . . .
H78A H 0.5719 -0.2964 0.3967 0.085 Uiso 1 1 d R . .
H78B H 0.4989 -0.2623 0.3560 0.085 Uiso 1 1 d R . .
H78C H 0.5043 -0.1875 0.3936 0.085 Uiso 1 1 d R . .
C79 C 0.6836(6) -0.3431(5) 0.2823(3) 0.079(2) Uani 1 1 d . . .
H79A H 0.7379 -0.3434 0.2509 0.095 Uiso 1 1 d R . .
H79B H 0.6438 -0.3575 0.2642 0.095 Uiso 1 1 d R . .
H79C H 0.7086 -0.3901 0.3102 0.095 Uiso 1 1 d R . .
C80 C 0.6886(5) -0.2238(5) 0.3415(3) 0.0702(19) Uani 1 1 d . . .
H80A H 0.7405 -0.2236 0.3082 0.084 Uiso 1 1 d R . .
H80B H 0.7168 -0.2713 0.3683 0.084 Uiso 1 1 d R . .
H80C H 0.6511 -0.1624 0.3635 0.084 Uiso 1 1 d R . .
C81 C 0.3103(4) 0.2060(4) 0.4368(2) 0.0467(13) Uani 1 1 d . . .
C82 C 0.2014(6) 0.2374(8) 0.4453(4) 0.096(3) Uani 1 1 d . . .
H82A H 0.1956 0.1969 0.4193 0.115 Uiso 1 1 d R . .
H82B H 0.1700 0.3019 0.4345 0.115 Uiso 1 1 d R . .
H82C H 0.1702 0.2335 0.4870 0.115 Uiso 1 1 d R . .
C83 C 0.3610(6) 0.1053(5) 0.4543(3) 0.073(2) Uani 1 1 d . . .
H83A H 0.4294 0.0863 0.4490 0.088 Uiso 1 1 d R . .
H83B H 0.3555 0.0640 0.4287 0.088 Uiso 1 1 d R . .
H83C H 0.3306 0.1013 0.4961 0.088 Uiso 1 1 d R . .
C84 C 0.3204(7) 0.2682(6) 0.4794(3) 0.081(2) Uani 1 1 d . . .
H84A H 0.2938 0.2598 0.5211 0.097 Uiso 1 1 d R . .
H84B H 0.2852 0.3337 0.4713 0.097 Uiso 1 1 d R . .
H84C H 0.3890 0.2503 0.4722 0.097 Uiso 1 1 d R . .
C85 C 0.0223(4) 0.7217(3) 0.3561(2) 0.0355(11) Uani 1 1 d . . .
C86 C 0.0534(4) 0.7936(4) 0.3218(3) 0.0476(13) Uani 1 1 d . . .
H86A H 0.0215 0.8522 0.3468 0.057 Uiso 1 1 d R . .
H86B H 0.0339 0.8053 0.2847 0.057 Uiso 1 1 d R . .
H86C H 0.1237 0.7682 0.3125 0.057 Uiso 1 1 d R . .
C87 C 0.0480(5) 0.7066(4) 0.4171(2) 0.0510(14) Uani 1 1 d . . .
H87A H 0.0353 0.6571 0.4366 0.061 Uiso 1 1 d R . .
H87B H 0.0078 0.7647 0.4427 0.061 Uiso 1 1 d R . .
H87C H 0.1164 0.6892 0.4103 0.061 Uiso 1 1 d R . .
C88 C -0.0889(4) 0.7639(4) 0.3692(2) 0.0484(13) Uani 1 1 d . . .
H88A H -0.1088 0.7186 0.3888 0.058 Uiso 1 1 d R . .
H88B H -0.1068 0.7781 0.3315 0.058 Uiso 1 1 d R . .
H88C H -0.1214 0.8212 0.3953 0.058 Uiso 1 1 d R . .
C89 C 0.2074(4) 0.1982(4) 0.1990(2) 0.0421(12) Uiso 1 1 d . . .
C90 C 0.1916(6) 0.1928(5) 0.2640(3) 0.0713(18) Uiso 1 1 d . . .
H90A H 0.2298 0.1282 0.2728 0.086 Uiso 1 1 d R . .
H90B H 0.1229 0.2134 0.2832 0.086 Uiso 1 1 d R . .
H90C H 0.2115 0.2329 0.2792 0.086 Uiso 1 1 d R . .
C112 C 0.5719(12) 0.5533(9) 0.1008(8) 0.082(5) Uani 0.50 1 d P . .
C114 C 0.3467(10) 0.6702(10) 0.3422(6) 0.094(5) Uiso 0.50 1 d PG . .
C115 C 0.3639(11) 0.6458(11) 0.3980(7) 0.104(6) Uiso 0.50 1 d PG . .
C117 C 0.4490(12) 0.5671(12) 0.4020(7) 0.133(9) Uiso 0.50 1 d PG . .
C118 C 0.5167(11) 0.5127(11) 0.3503(7) 0.125(7) Uiso 0.50 1 d PG . .
C119 C 0.4995(10) 0.5371(10) 0.2945(6) 0.091(5) Uiso 0.50 1 d PG . .
C121 C 0.4144(9) 0.6158(9) 0.2904(6) 0.102(6) Uiso 0.50 1 d PG . .
C134 C 0.3710(14) 0.6496(14) 0.2511(8) 0.151(10) Uiso 0.50 1 d PG . .
C128 C 0.3599(14) 0.6626(14) 0.2956(10) 0.126(8) Uiso 0.50 1 d PG . .
C129 C 0.3721(14) 0.6384(14) 0.3531(9) 0.146(10) Uiso 0.50 1 d PG . .
C130 C 0.4551(14) 0.5576(14) 0.3596(9) 0.191(14) Uiso 0.50 1 d PG . .
C131 C 0.5258(14) 0.5009(13) 0.3086(9) 0.145(9) Uiso 0.50 1 d PG . .
C132 C 0.5136(14) 0.5250(14) 0.2511(8) 0.115(6) Uiso 0.50 1 d PG . .
C133 C 0.4307(15) 0.6059(14) 0.2446(9) 0.188(14) Uiso 0.50 1 d PG . .
C135 C 0.455(2) 0.546(2) 0.4241(13) 0.25(2) Uiso 0.50 1 d PG . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0340(3) 0.0401(3) 0.0204(3) 0.0011(2) -0.0072(2) -0.0115(3)
Cl1 0.144(3) 0.178(4) 0.148(3) 0.030(3) 0.011(2) -0.080(3)
Cl2 0.085(3) 0.097(3) 0.102(3) -0.015(3) -0.022(2) -0.015(2)
O1 0.057(2) 0.042(2) 0.0382(19) 0.0032(16) 0.0066(17) -0.0175(18)
O2 0.065(2) 0.0352(19) 0.0348(18) -0.0058(14) -0.0058(16) -0.0255(17)
O3 0.0385(18) 0.0375(18) 0.0239(15) 0.0004(13) -0.0094(13) -0.0112(14)
O4 0.041(2) 0.059(2) 0.0270(16) 0.0042(15) -0.0072(14) -0.0324(17)
O5 0.0372(19) 0.063(2) 0.0308(17) -0.0020(16) -0.0110(14) -0.0231(17)
O6 0.0447(19) 0.0283(17) 0.0229(15) -0.0019(12) -0.0130(13) -0.0010(14)
O7 0.0333(19) 0.073(3) 0.0255(16) 0.0020(16) -0.0079(14) -0.0216(18)
O8 0.069(3) 0.142(5) 0.056(3) 0.018(3) -0.030(2) -0.063(3)
O9 0.092(4) 0.112(4) 0.036(2) -0.001(2) -0.030(2) -0.051(3)
O11 0.244(14) 0.208(13) 0.231(14) 0.076(11) -0.129(12) -0.001(11)
O124 0.80(5) 0.69(4) 0.187(12) -0.003(18) 0.030(19) -0.71(5)
N1 0.044(2) 0.035(2) 0.033(2) 0.0055(17) -0.0069(18) -0.0075(19)
N2 0.075(4) 0.036(3) 0.060(3) 0.003(2) -0.002(3) -0.025(2)
N3 0.065(4) 0.082(4) 0.040(3) 0.017(2) -0.027(2) -0.041(3)
N4 0.036(2) 0.043(2) 0.0203(18) -0.0002(16) -0.0041(15) -0.0111(18)
N5 0.035(2) 0.037(2) 0.0269(19) 0.0002(16) -0.0095(16) -0.0105(17)
N6 0.031(2) 0.055(3) 0.035(2) -0.001(2) -0.0075(17) -0.005(2)
N7 0.038(2) 0.042(2) 0.026(2) 0.0013(16) -0.0087(16) -0.0150(18)
C1 0.059(3) 0.056(3) 0.031(3) 0.003(2) -0.012(2) -0.034(3)
C2 0.037(3) 0.030(2) 0.031(2) -0.0004(18) -0.0101(19) -0.014(2)
C3 0.042(3) 0.033(2) 0.030(2) -0.0015(19) -0.012(2) -0.016(2)
C4 0.043(3) 0.032(2) 0.027(2) 0.0020(18) -0.013(2) -0.011(2)
C5 0.041(3) 0.045(3) 0.031(2) 0.009(2) -0.013(2) -0.020(2)
C6 0.036(3) 0.034(3) 0.034(2) 0.0017(19) -0.014(2) -0.013(2)
C7 0.033(2) 0.028(2) 0.024(2) -0.0019(17) -0.0090(18) -0.0053(19)
C8 0.059(4) 0.044(3) 0.034(3) 0.005(2) -0.018(2) -0.004(3)
C9 0.045(3) 0.046(3) 0.041(3) 0.007(2) -0.021(2) -0.024(2)
C10 0.041(3) 0.047(3) 0.034(2) 0.004(2) -0.018(2) -0.023(2)
C11 0.029(3) 0.049(3) 0.039(3) 0.002(2) -0.014(2) -0.020(2)
C12 0.027(3) 0.058(3) 0.038(3) 0.006(2) -0.013(2) -0.024(2)
C13 0.032(3) 0.045(3) 0.040(3) 0.010(2) -0.015(2) -0.021(2)
C14 0.029(2) 0.044(3) 0.036(2) 0.002(2) -0.0114(19) -0.018(2)
C15 0.031(3) 0.055(3) 0.029(2) 0.004(2) -0.0115(19) -0.026(2)
C16 0.055(3) 0.072(4) 0.025(2) 0.009(2) -0.012(2) -0.038(3)
C17 0.049(3) 0.054(3) 0.025(2) 0.004(2) -0.009(2) -0.022(3)
C18 0.028(2) 0.050(3) 0.024(2) 0.001(2) -0.0018(18) -0.008(2)
C19 0.032(2) 0.040(3) 0.021(2) 0.0026(18) -0.0046(18) -0.009(2)
C20 0.030(2) 0.040(3) 0.023(2) 0.0017(18) -0.0067(18) -0.011(2)
C21 0.028(2) 0.058(3) 0.022(2) 0.005(2) -0.0057(18) -0.011(2)
C22 0.037(3) 0.052(3) 0.022(2) -0.001(2) -0.0042(19) -0.010(2)
C23 0.046(3) 0.056(3) 0.028(2) 0.009(2) -0.020(2) -0.021(3)
C24 0.030(3) 0.054(3) 0.029(2) 0.007(2) -0.0072(19) -0.015(2)
C25 0.034(3) 0.049(3) 0.041(3) 0.000(2) -0.013(2) -0.021(2)
C26 0.030(2) 0.034(2) 0.036(2) 0.0042(19) -0.0121(19) -0.018(2)
C27 0.034(3) 0.039(3) 0.032(2) -0.0028(19) -0.0040(19) -0.020(2)
C28 0.036(3) 0.042(3) 0.031(2) -0.003(2) -0.0060(19) -0.023(2)
C29 0.031(3) 0.041(3) 0.034(2) 0.000(2) -0.0134(19) -0.017(2)
C30 0.029(2) 0.032(2) 0.033(2) 0.0004(18) -0.0112(18) -0.0120(19)
C31 0.034(3) 0.037(3) 0.029(2) 0.0013(18) -0.0098(19) -0.019(2)
C32 0.060(4) 0.084(5) 0.059(4) -0.034(3) -0.008(3) -0.037(4)
C33 0.028(2) 0.038(3) 0.034(2) -0.0046(19) -0.0097(19) -0.012(2)
C34 0.023(2) 0.033(2) 0.028(2) -0.0045(18) -0.0038(17) -0.0064(18)
C35 0.027(2) 0.029(2) 0.035(2) 0.0009(18) -0.0065(19) -0.0089(19)
C36 0.022(2) 0.033(2) 0.028(2) -0.0012(18) -0.0050(17) -0.0072(18)
C37 0.026(2) 0.038(3) 0.024(2) -0.0054(18) -0.0053(17) -0.0102(19)
C38 0.026(2) 0.032(2) 0.020(2) -0.0064(17) 0.0010(16) -0.0087(18)
C39 0.026(2) 0.028(2) 0.020(2) -0.0018(16) -0.0046(16) -0.0022(18)
C40 0.045(3) 0.037(3) 0.028(2) -0.0056(19) -0.014(2) -0.009(2)
C41 0.036(3) 0.036(3) 0.022(2) -0.0065(18) -0.0093(19) -0.004(2)
C42 0.047(3) 0.048(3) 0.035(3) 0.007(2) -0.006(2) -0.019(3)
C43 0.040(3) 0.066(4) 0.048(3) 0.010(3) -0.005(2) -0.025(3)
C44 0.033(3) 0.075(4) 0.054(3) 0.000(3) -0.013(3) 0.001(3)
C45 0.038(3) 0.033(3) 0.028(2) -0.0035(19) 0.0000(19) -0.015(2)
C46 0.029(2) 0.033(2) 0.028(2) -0.0055(18) -0.0043(18) -0.0143(19)
C47 0.037(3) 0.035(3) 0.028(2) -0.0023(19) -0.0056(19) -0.019(2)
C48 0.031(3) 0.046(3) 0.030(2) -0.006(2) -0.0024(19) -0.018(2)
C49 0.034(3) 0.039(3) 0.038(3) -0.012(2) -0.004(2) -0.013(2)
C50 0.034(3) 0.037(3) 0.042(3) -0.007(2) -0.008(2) -0.014(2)
C51 0.032(3) 0.039(3) 0.035(2) -0.002(2) -0.0028(19) -0.016(2)
C52 0.064(4) 0.072(5) 0.094(5) 0.004(4) 0.024(4) -0.037(4)
C53 0.040(3) 0.035(3) 0.049(3) -0.005(2) -0.008(2) -0.016(2)
C54 0.044(3) 0.031(3) 0.039(3) 0.001(2) -0.006(2) -0.019(2)
C55 0.041(3) 0.033(3) 0.037(2) 0.000(2) -0.011(2) -0.021(2)
C56 0.039(3) 0.033(2) 0.028(2) 0.0033(18) -0.0069(19) -0.019(2)
C57 0.040(3) 0.039(3) 0.031(2) 0.005(2) -0.010(2) -0.019(2)
C58 0.047(3) 0.041(3) 0.030(2) 0.001(2) -0.007(2) -0.026(2)
C59 0.054(3) 0.032(3) 0.035(3) 0.001(2) -0.008(2) -0.024(2)
C60 0.052(3) 0.040(3) 0.039(3) -0.006(2) -0.005(2) -0.020(2)
C61 0.049(3) 0.033(3) 0.035(3) -0.005(2) 0.002(2) -0.014(2)
C62 0.059(4) 0.048(4) 0.049(3) 0.013(3) -0.012(3) -0.014(3)
C63 0.081(5) 0.040(4) 0.074(4) 0.021(3) -0.016(4) -0.016(3)
C64 0.116(7) 0.054(4) 0.095(6) 0.001(4) -0.010(5) -0.050(5)
C65 0.067(4) 0.046(3) 0.030(3) 0.010(2) -0.017(2) -0.029(3)
C66 0.092(5) 0.086(5) 0.039(3) 0.000(3) -0.019(3) -0.048(4)
C67 0.073(5) 0.106(6) 0.038(3) -0.011(3) -0.004(3) -0.029(4)
C68 0.211(11) 0.082(5) 0.046(4) 0.025(4) -0.055(5) -0.082(7)
C69 0.042(3) 0.068(4) 0.048(3) 0.012(3) -0.010(2) -0.035(3)
C70 0.047(4) 0.089(5) 0.102(6) 0.008(4) 0.022(4) -0.030(4)
C71 0.087(6) 0.174(9) 0.052(4) 0.029(5) -0.016(4) -0.087(6)
C72 0.065(4) 0.095(5) 0.082(5) 0.015(4) -0.009(4) -0.057(4)
C73 0.045(3) 0.060(3) 0.032(3) -0.003(2) -0.005(2) -0.030(3)
C74 0.110(6) 0.080(5) 0.054(4) -0.022(4) -0.009(4) -0.041(5)
C75 0.125(7) 0.102(6) 0.041(3) 0.008(4) -0.017(4) -0.069(5)
C76 0.072(5) 0.207(11) 0.045(4) -0.025(5) -0.012(3) -0.073(6)
C77 0.035(3) 0.044(3) 0.037(3) 0.012(2) -0.016(2) -0.012(2)
C78 0.053(4) 0.088(5) 0.062(4) 0.039(4) -0.020(3) -0.028(3)
C79 0.083(5) 0.050(4) 0.078(5) 0.011(3) -0.044(4) 0.001(3)
C80 0.072(4) 0.089(5) 0.070(4) 0.043(4) -0.050(4) -0.042(4)
C81 0.047(3) 0.059(3) 0.029(2) -0.008(2) 0.002(2) -0.027(3)
C82 0.058(4) 0.166(9) 0.061(4) 0.017(5) 0.003(4) -0.063(5)
C83 0.100(6) 0.071(4) 0.035(3) 0.002(3) 0.001(3) -0.040(4)
C84 0.113(6) 0.094(5) 0.038(3) -0.015(3) -0.007(4) -0.056(5)
C85 0.041(3) 0.033(3) 0.033(2) 0.0034(19) -0.015(2) -0.016(2)
C86 0.057(3) 0.035(3) 0.050(3) 0.001(2) -0.018(3) -0.018(2)
C87 0.058(4) 0.049(3) 0.032(3) -0.003(2) -0.016(2) -0.012(3)
C88 0.045(3) 0.046(3) 0.044(3) -0.007(2) -0.009(2) -0.013(2)
C112 0.083(11) 0.042(7) 0.118(13) -0.022(7) -0.048(9) -0.014(7)

_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 O7 1.919(3) . ?
Cu1 N7 2.008(4) . ?
Cu1 N4 2.034(4) . ?
Cu1 N5 2.050(4) . ?
Cu1 N1 2.227(4) . ?
Cl1 O13 1.311(10) . ?
Cl1 O11 1.343(11) . ?
Cl1 O12 1.410(13) . ?
Cl1 O124 1.413(13) . ?
Cl1 O113 1.558(17) . ?
Cl1 O125 1.760(19) . ?
Cl2 C112 1.830(15) . ?
Cl3 C112 1.69(2) . ?
Cl3 Cl4 2.10(3) . ?
Cl4 C112 1.59(3) . ?
O1 C51 1.381(6) . ?
O1 C52 1.452(9) . ?
O2 C59 1.397(6) . ?
O2 C60 1.447(6) . ?
O3 C7 1.398(5) . ?
O3 C8 1.434(6) . ?
O4 C15 1.394(5) . ?
O4 C16 1.445(6) . ?
O5 C31 1.382(5) . ?
O5 C32 1.425(7) . ?
O6 C39 1.394(5) . ?
O6 C40 1.436(5) . ?
O7 C20 1.308(6) . ?
O8 N3 1.229(7) . ?
O9 N3 1.229(6) . ?
O12 O125 1.66(2) . ?
O13 O113 1.179(17) . ?
O13 O125 1.228(19) . ?
O16 O17 1.42(2) . ?
N1 C61 1.323(7) . ?
N1 C62 1.368(7) . ?
N2 C61 1.347(7) . ?
N2 C63 1.368(9) . ?
N2 C64 1.470(9) . ?
N3 C23 1.445(7) . ?
N4 C18 1.483(6) . ?
N4 C17 1.486(7) . ?
N4 H4 0.9099 . ?
N5 C41 1.337(6) . ?
N5 C42 1.380(7) . ?
N6 C41 1.348(7) . ?
N6 C43 1.373(7) . ?
N6 C44 1.468(7) . ?
N7 C89 1.132(6) . ?
C1 C58 1.507(7) . ?
C1 C2 1.520(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9699 . ?
C2 C3 1.384(6) . ?
C2 C7 1.388(7) . ?
C3 C4 1.400(7) . ?
C3 H3 0.9286 . ?
C4 C5 1.370(7) . ?
C4 C65 1.543(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9279 . ?
C6 C7 1.389(7) . ?
C6 C9 1.512(7) . ?
C8 H8A 0.9588 . ?
C8 H8B 0.9586 . ?
C8 H8C 0.9610 . ?
C9 C10 1.510(7) . ?
C9 H9A 0.9703 . ?
C9 H9B 0.9691 . ?
C10 C15 1.386(7) . ?
C10 C11 1.392(7) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9302 . ?
C12 C13 1.401(7) . ?
C12 C69 1.533(7) . ?
C13 C14 1.388(7) . ?
C13 H13 0.9308 . ?
C14 C15 1.391(7) . ?
C14 C25 1.517(7) . ?
C16 C17 1.515(7) . ?
C16 H16A 0.9706 . ?
C16 H16B 0.9687 . ?
C17 H17A 0.9687 . ?
C17 H17B 0.9712 . ?
C18 C19 1.498(6) . ?
C18 H18A 0.9689 . ?
C18 H18B 0.9696 . ?
C19 C24 1.391(7) . ?
C19 C20 1.414(7) . ?
C20 C21 1.410(6) . ?
C21 C22 1.374(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(7) . ?
C22 H22 0.9302 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9295 . ?
C25 C26 1.506(7) . ?
C25 H25A 0.9712 . ?
C25 H25B 0.9700 . ?
C26 C27 1.386(6) . ?
C26 C31 1.397(6) . ?
C27 C28 1.389(7) . ?
C27 H27 0.9299 . ?
C28 C29 1.391(7) . ?
C28 C73 1.535(6) . ?
C29 C30 1.384(6) . ?
C29 H29 0.9299 . ?
C30 C31 1.398(7) . ?
C30 C33 1.529(6) . ?
C32 H32A 0.9596 . ?
C32 H32B 0.9609 . ?
C32 H32C 0.9601 . ?
C33 C34 1.504(7) . ?
C33 H33A 0.9702 . ?
C33 H33B 0.9709 . ?
C34 C39 1.394(7) . ?
C34 C35 1.398(6) . ?
C35 C36 1.394(7) . ?
C35 H35 0.9304 . ?
C36 C37 1.388(7) . ?
C36 C77 1.525(6) . ?
C37 C38 1.393(6) . ?
C37 H37 0.9304 . ?
C38 C39 1.398(6) . ?
C38 C45 1.497(7) . ?
C40 C41 1.483(7) . ?
C40 H40A 0.9688 . ?
C40 H40B 0.9693 . ?
C42 C43 1.348(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9296 . ?
C44 H44A 0.9605 . ?
C44 H44B 0.9585 . ?
C44 H44C 0.9605 . ?
C45 C46 1.525(6) . ?
C45 H45A 0.9689 . ?
C45 H45B 0.9700 . ?
C46 C51 1.393(7) . ?
C46 C47 1.393(6) . ?
C47 C48 1.391(6) . ?
C47 H47 0.9294 . ?
C48 C49 1.390(7) . ?
C48 C81 1.542(7) . ?
C49 C50 1.379(7) . ?
C49 H49 0.9298 . ?
C50 C51 1.398(7) . ?
C50 C53 1.516(7) . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9609 . ?
C52 H52C 0.9614 . ?
C53 C54 1.512(7) . ?
C53 H53A 0.9684 . ?
C53 H53B 0.9698 . ?
C54 C55 1.380(7) . ?
C54 C59 1.401(7) . ?
C55 C56 1.396(7) . ?
C55 H55 0.9292 . ?
C56 C57 1.380(7) . ?
C56 C85 1.526(6) . ?
C57 C58 1.398(7) . ?
C57 H57 0.9293 . ?
C58 C59 1.384(7) . ?
C60 C61 1.486(8) . ?
C60 H60A 0.9701 . ?
C60 H60B 0.9706 . ?
C62 C63 1.353(10) . ?
C62 H62 0.9299 . ?
C63 H63 0.9305 . ?
C64 H64A 0.9588 . ?
C64 H64B 0.9601 . ?
C64 H64C 0.9596 . ?
C65 C68 1.497(9) . ?
C65 C66 1.524(9) . ?
C65 C67 1.541(9) . ?
C66 H66A 0.9614 . ?
C66 H66B 0.9596 . ?
C66 H66C 0.9605 . ?
C67 H67A 0.9594 . ?
C67 H67B 0.9595 . ?
C67 H67C 0.9607 . ?
C68 H68A 0.9616 . ?
C68 H68B 0.9599 . ?
C68 H68C 0.9593 . ?
C69 C72 1.512(9) . ?
C69 C71 1.513(9) . ?
C69 C70 1.514(9) . ?
C70 H70A 0.9586 . ?
C70 H70B 0.9609 . ?
C70 H70C 0.9615 . ?
C71 H71A 0.9598 . ?
C71 H71B 0.9593 . ?
C71 H71C 0.9586 . ?
C72 H72A 0.9593 . ?
C72 H72B 0.9597 . ?
C72 H72C 0.9610 . ?
C73 C74 1.516(9) . ?
C73 C75 1.518(9) . ?
C73 C76 1.525(9) . ?
C74 H74A 0.9605 . ?
C74 H74B 0.9592 . ?
C74 H74C 0.9592 . ?
C75 H75A 0.9621 . ?
C75 H75B 0.9607 . ?
C75 H75C 0.9599 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9603 . ?
C76 H76C 0.9607 . ?
C77 C78 1.515(8) . ?
C77 C79 1.517(8) . ?
C77 C80 1.524(8) . ?
C78 H78A 0.9597 . ?
C78 H78B 0.9575 . ?
C78 H78C 0.9599 . ?
C79 H79A 0.9606 . ?
C79 H79B 0.9606 . ?
C79 H79C 0.9603 . ?
C80 H80A 0.9604 . ?
C80 H80B 0.9591 . ?
C80 H80C 0.9606 . ?
C81 C83 1.506(9) . ?
C81 C82 1.523(9) . ?
C81 C84 1.526(8) . ?
C82 H82A 0.9586 . ?
C82 H82B 0.9599 . ?
C82 H82C 0.9604 . ?
C83 H83A 0.9591 . ?
C83 H83B 0.9593 . ?
C83 H83C 0.9593 . ?
C84 H84A 0.9601 . ?
C84 H84B 0.9601 . ?
C84 H84C 0.9599 . ?
C85 C88 1.519(7) . ?
C85 C87 1.531(7) . ?
C85 C86 1.543(7) . ?
C86 H86A 0.9615 . ?
C86 H86B 0.9588 . ?
C86 H86C 0.9602 . ?
C87 H87A 0.9596 . ?
C87 H87B 0.9603 . ?
C87 H87C 0.9599 . ?
C88 H88A 0.9592 . ?
C88 H88B 0.9607 . ?
C88 H88C 0.9589 . ?
C89 C90 1.443(8) . ?
C90 H90A 0.9602 . ?
C90 H90B 0.9592 . ?
C90 H90C 0.9581 . ?
C114 C129 0.57(2) . ?
C114 C128 1.03(2) . ?
C114 C121 1.371(9) . ?
C114 C115 1.371(9) . ?
C114 C130 1.93(2) . ?
C114 C134 2.032(13) . ?
C115 C129 1.01(2) . ?
C115 C117 1.371(9) . ?
C115 C130 1.55(2) . ?
C115 C135 1.78(3) . ?
C117 C135 0.59(3) . ?
C117 C130 0.96(2) . ?
C117 C118 1.371(9) . ?
C117 C129 1.82(2) . ?
C118 C130 0.88(3) . ?
C118 C131 0.94(2) . ?
C118 C119 1.371(9) . ?
C118 C135 1.68(3) . ?
C119 C131 0.66(2) . ?
C119 C132 0.97(2) . ?
C119 C121 1.371(9) . ?
C119 C130 1.45(2) . ?
C119 C133 1.76(2) . ?
C121 C128 0.82(2) . ?
C121 C133 1.013(19) . ?
C121 C134 1.227(8) . ?
C121 C129 1.40(2) . ?
C121 C132 1.63(2) . ?
C121 C130 1.89(2) . ?
C121 C131 1.98(2) . ?
C134 C133 0.85(3) . ?
C134 C128 1.00(2) . ?
C128 C133 1.384(11) . ?
C128 C129 1.384(11) . ?
C129 C130 1.384(11) . ?
C130 C131 1.384(11) . ?
C130 C135 1.473(12) . ?
C131 C132 1.384(11) . ?
C132 C133 1.384(11) . ?

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
O7 Cu1 N7 172.39(17) . . ?
O7 Cu1 N4 92.71(15) . . ?
N7 Cu1 N4 86.02(16) . . ?
O7 Cu1 N5 87.25(14) . . ?
N7 Cu1 N5 91.17(16) . . ?
N4 Cu1 N5 158.43(16) . . ?
O7 Cu1 N1 90.97(16) . . ?
N7 Cu1 N1 96.59(16) . . ?
N4 Cu1 N1 106.66(16) . . ?
N5 Cu1 N1 94.91(16) . . ?
O13 Cl1 O11 98.3(9) . . ?
O13 Cl1 O12 106.0(8) . . ?
O11 Cl1 O12 108.2(10) . . ?
O13 Cl1 O124 134.0(8) . . ?
O11 Cl1 O124 95.2(16) . . ?
O12 Cl1 O124 111.0(12) . . ?
O13 Cl1 O113 47.6(7) . . ?
O11 Cl1 O113 130.9(10) . . ?
O12 Cl1 O113 114.3(9) . . ?
O124 Cl1 O113 91.7(10) . . ?
O13 Cl1 O125 44.2(7) . . ?
O11 Cl1 O125 114.8(11) . . ?
O12 Cl1 O125 62.0(8) . . ?
O124 Cl1 O125 149.9(15) . . ?
O113 Cl1 O125 68.4(9) . . ?
C112 Cl3 Cl4 48.1(11) . . ?
C112 Cl4 Cl3 52.5(11) . . ?
C51 O1 C52 112.2(5) . . ?
C59 O2 C60 115.6(4) . . ?
C7 O3 C8 113.1(3) . . ?
C15 O4 C16 114.8(4) . . ?
C31 O5 C32 113.5(4) . . ?
C39 O6 C40 118.5(3) . . ?
C20 O7 Cu1 128.5(3) . . ?
Cl1 O12 O125 69.4(9) . . ?
O113 O13 O125 102.1(14) . . ?
O113 O13 Cl1 77.3(10) . . ?
O125 O13 Cl1 87.7(11) . . ?
O13 O113 Cl1 55.1(9) . . ?
O13 O125 O12 96.5(13) . . ?
O13 O125 Cl1 48.1(8) . . ?
O12 O125 Cl1 48.6(7) . . ?
C61 N1 C62 106.5(5) . . ?
C61 N1 Cu1 131.7(3) . . ?
C62 N1 Cu1 121.4(4) . . ?
C61 N2 C63 107.0(5) . . ?
C61 N2 C64 128.4(6) . . ?
C63 N2 C64 124.6(6) . . ?
O9 N3 O8 122.4(5) . . ?
O9 N3 C23 118.6(5) . . ?
O8 N3 C23 118.9(5) . . ?
C18 N4 C17 112.1(4) . . ?
C18 N4 Cu1 112.2(3) . . ?
C17 N4 Cu1 114.3(3) . . ?
C18 N4 H4 105.9 . . ?
C17 N4 H4 105.8 . . ?
Cu1 N4 H4 105.7 . . ?
C41 N5 C42 106.4(4) . . ?
C41 N5 Cu1 135.1(4) . . ?
C42 N5 Cu1 118.1(3) . . ?
C41 N6 C43 108.3(4) . . ?
C41 N6 C44 126.5(5) . . ?
C43 N6 C44 125.2(5) . . ?
C89 N7 Cu1 172.5(4) . . ?
C58 C1 C2 115.3(4) . . ?
C58 C1 H1A 107.7 . . ?
C2 C1 H1A 108.3 . . ?
C58 C1 H1B 108.9 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C7 118.4(4) . . ?
C3 C2 C1 122.5(4) . . ?
C7 C2 C1 119.2(4) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C65 120.7(4) . . ?
C3 C4 C65 121.9(4) . . ?
C4 C5 C6 123.4(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.0 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C9 122.1(4) . . ?
C5 C6 C9 120.8(4) . . ?
C2 C7 C6 121.9(4) . . ?
C2 C7 O3 118.4(4) . . ?
C6 C7 O3 119.7(4) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.2 . . ?
H8A C8 H8B 109.6 . . ?
O3 C8 H8C 109.6 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 112.5(4) . . ?
C10 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 118.2(5) . . ?
C15 C10 C9 120.4(5) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C11 C10 122.7(5) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C69 123.6(5) . . ?
C13 C12 C69 119.2(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C25 119.8(4) . . ?
C15 C14 C25 121.6(4) . . ?
C10 C15 C14 121.4(4) . . ?
C10 C15 O4 119.4(4) . . ?
C14 C15 O4 119.2(4) . . ?
O4 C16 C17 105.9(4) . . ?
O4 C16 H16A 110.8 . . ?
C17 C16 H16A 110.6 . . ?
O4 C16 H16B 110.4 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.8 . . ?
N4 C17 C16 113.6(4) . . ?
N4 C17 H17A 108.3 . . ?
C16 C17 H17A 108.7 . . ?
N4 C17 H17B 109.1 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.7 . . ?
N4 C18 C19 112.7(4) . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.6 . . ?
N4 C18 H18B 109.3 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 107.8 . . ?
C24 C19 C20 119.8(4) . . ?
C24 C19 C18 119.7(4) . . ?
C20 C19 C18 120.5(4) . . ?
O7 C20 C21 118.5(4) . . ?
O7 C20 C19 123.1(4) . . ?
C21 C20 C19 118.4(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 N3 118.8(5) . . ?
C24 C23 N3 119.6(5) . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C14 113.8(4) . . ?
C26 C25 H25A 109.0 . . ?
C14 C25 H25A 108.7 . . ?
C26 C25 H25B 109.1 . . ?
C14 C25 H25B 108.5 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C31 118.1(4) . . ?
C27 C26 C25 121.9(4) . . ?
C31 C26 C25 119.9(4) . . ?
C26 C27 C28 123.1(4) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 116.8(4) . . ?
C27 C28 C73 121.1(4) . . ?
C29 C28 C73 122.1(4) . . ?
C30 C29 C28 122.5(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 118.7(4) . . ?
C29 C30 C33 121.8(4) . . ?
C31 C30 C33 119.4(4) . . ?
O5 C31 C26 120.0(4) . . ?
O5 C31 C30 119.3(4) . . ?
C26 C31 C30 120.7(4) . . ?
O5 C32 H32A 109.2 . . ?
O5 C32 H32B 108.7 . . ?
H32A C32 H32B 109.4 . . ?
O5 C32 H32C 110.7 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.4 . . ?
C34 C33 C30 112.6(4) . . ?
C34 C33 H33A 109.0 . . ?
C30 C33 H33A 109.0 . . ?
C34 C33 H33B 109.2 . . ?
C30 C33 H33B 109.2 . . ?
H33A C33 H33B 107.7 . . ?
C39 C34 C35 118.0(4) . . ?
C39 C34 C33 123.7(4) . . ?
C35 C34 C33 118.0(4) . . ?
C36 C35 C34 123.2(4) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.1 . . ?
C37 C36 C35 116.4(4) . . ?
C37 C36 C77 123.3(4) . . ?
C35 C36 C77 120.2(4) . . ?
C36 C37 C38 122.9(4) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C39 118.6(4) . . ?
C37 C38 C45 119.8(4) . . ?
C39 C38 C45 121.6(4) . . ?
C34 C39 O6 123.0(4) . . ?
C34 C39 C38 120.8(4) . . ?
O6 C39 C38 116.1(4) . . ?
O6 C40 C41 110.7(4) . . ?
O6 C40 H40A 109.2 . . ?
C41 C40 H40A 109.6 . . ?
O6 C40 H40B 109.6 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.2 . . ?
N5 C41 N6 109.6(4) . . ?
N5 C41 C40 126.2(5) . . ?
N6 C41 C40 124.2(4) . . ?
C43 C42 N5 109.4(5) . . ?
C43 C42 H42 125.2 . . ?
N5 C42 H42 125.4 . . ?
C42 C43 N6 106.4(5) . . ?
C42 C43 H43 127.0 . . ?
N6 C43 H43 126.6 . . ?
N6 C44 H44A 109.7 . . ?
N6 C44 H44B 108.9 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.8 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 C46 116.2(4) . . ?
C38 C45 H45A 108.6 . . ?
C46 C45 H45A 108.5 . . ?
C38 C45 H45B 107.9 . . ?
C46 C45 H45B 108.0 . . ?
H45A C45 H45B 107.4 . . ?
C51 C46 C47 118.5(4) . . ?
C51 C46 C45 119.0(4) . . ?
C47 C46 C45 122.5(4) . . ?
C48 C47 C46 121.6(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 117.9(4) . . ?
C49 C48 C81 119.8(4) . . ?
C47 C48 C81 122.3(5) . . ?
C50 C49 C48 122.4(4) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C51 118.2(5) . . ?
C49 C50 C53 120.4(4) . . ?
C51 C50 C53 121.4(4) . . ?
O1 C51 C46 119.0(4) . . ?
O1 C51 C50 119.8(4) . . ?
C46 C51 C50 121.2(4) . . ?
O1 C52 H52A 109.9 . . ?
O1 C52 H52B 108.8 . . ?
H52A C52 H52B 109.6 . . ?
O1 C52 H52C 109.8 . . ?
H52A C52 H52C 109.4 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C50 114.9(4) . . ?
C54 C53 H53A 109.0 . . ?
C50 C53 H53A 109.4 . . ?
C54 C53 H53B 107.6 . . ?
C50 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C55 C54 C59 117.6(5) . . ?
C55 C54 C53 119.1(4) . . ?
C59 C54 C53 123.3(4) . . ?
C54 C55 C56 123.6(4) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 H55 117.8 . . ?
C57 C56 C55 116.3(4) . . ?
C57 C56 C85 122.6(4) . . ?
C55 C56 C85 121.1(4) . . ?
C56 C57 C58 123.0(5) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 H57 118.9 . . ?
C59 C58 C57 118.1(4) . . ?
C59 C58 C1 122.4(5) . . ?
C57 C58 C1 119.4(5) . . ?
C58 C59 O2 118.9(4) . . ?
C58 C59 C54 121.3(4) . . ?
O2 C59 C54 119.7(5) . . ?
O2 C60 C61 113.2(5) . . ?
O2 C60 H60A 109.2 . . ?
C61 C60 H60A 108.7 . . ?
O2 C60 H60B 108.8 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N1 C61 N2 110.6(5) . . ?
N1 C61 C60 125.9(5) . . ?
N2 C61 C60 123.5(5) . . ?
C63 C62 N1 108.9(6) . . ?
C63 C62 H62 125.4 . . ?
N1 C62 H62 125.7 . . ?
C62 C63 N2 107.0(5) . . ?
C62 C63 H63 126.7 . . ?
N2 C63 H63 126.4 . . ?
N2 C64 H64A 111.0 . . ?
N2 C64 H64B 108.6 . . ?
H64A C64 H64B 109.6 . . ?
N2 C64 H64C 108.8 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.4 . . ?
C68 C65 C66 110.6(6) . . ?
C68 C65 C67 108.1(7) . . ?
C66 C65 C67 105.4(5) . . ?
C68 C65 C4 110.5(5) . . ?
C66 C65 C4 114.1(5) . . ?
C67 C65 C4 107.9(4) . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 109.4 . . ?
C65 C66 H66C 110.1 . . ?
H66A C66 H66C 109.4 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 110.1 . . ?
C65 C67 H67B 109.2 . . ?
H67A C67 H67B 109.4 . . ?
C65 C67 H67C 109.0 . . ?
H67A C67 H67C 109.6 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 110.1 . . ?
C65 C68 H68B 109.8 . . ?
H68A C68 H68B 109.4 . . ?
C65 C68 H68C 108.5 . . ?
H68A C68 H68C 109.3 . . ?
H68B C68 H68C 109.6 . . ?
C72 C69 C71 108.0(6) . . ?
C72 C69 C70 107.4(6) . . ?
C71 C69 C70 109.7(7) . . ?
C72 C69 C12 111.0(5) . . ?
C71 C69 C12 108.4(5) . . ?
C70 C69 C12 112.3(5) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 109.6 . . ?
C69 C70 H70C 108.9 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.4 . . ?
C69 C71 H71A 109.8 . . ?
C69 C71 H71B 109.4 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.1 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.6 . . ?
C69 C72 H72A 109.8 . . ?
C69 C72 H72B 109.4 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.3 . . ?
H72A C72 H72C 109.4 . . ?
H72B C72 H72C 109.4 . . ?
C74 C73 C75 109.2(6) . . ?
C74 C73 C76 108.4(6) . . ?
C75 C73 C76 107.8(6) . . ?
C74 C73 C28 109.7(5) . . ?
C75 C73 C28 109.9(5) . . ?
C76 C73 C28 111.8(5) . . ?
C73 C74 H74A 108.8 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 109.4 . . ?
C73 C74 H74C 109.7 . . ?
H74A C74 H74C 109.4 . . ?
H74B C74 H74C 109.6 . . ?
C73 C75 H75A 110.0 . . ?
C73 C75 H75B 109.2 . . ?
H75A C75 H75B 109.4 . . ?
C73 C75 H75C 109.3 . . ?
H75A C75 H75C 109.4 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 110.4 . . ?
C73 C76 H76B 108.8 . . ?
H76A C76 H76B 109.4 . . ?
C73 C76 H76C 109.2 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C79 110.4(6) . . ?
C78 C77 C36 108.6(4) . . ?
C79 C77 C36 109.8(4) . . ?
C78 C77 C80 108.2(5) . . ?
C79 C77 C80 107.5(5) . . ?
C36 C77 C80 112.4(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 110.0 . . ?
H78A C78 H78C 109.4 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 110.1 . . ?
C77 C79 H79B 109.4 . . ?
H79A C79 H79B 109.4 . . ?
C77 C79 H79C 108.9 . . ?
H79A C79 H79C 109.4 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.7 . . ?
C77 C80 H80B 109.3 . . ?
H80A C80 H80B 109.4 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.4 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C82 110.0(6) . . ?
C83 C81 C84 106.9(6) . . ?
C82 C81 C84 109.5(6) . . ?
C83 C81 C48 112.7(4) . . ?
C82 C81 C48 108.1(5) . . ?
C84 C81 C48 109.5(5) . . ?
C81 C82 H82A 109.1 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 109.6 . . ?
C81 C82 H82C 110.2 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.4 . . ?
C81 C83 H83B 109.3 . . ?
H83A C83 H83B 109.4 . . ?
C81 C83 H83C 109.8 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.9 . . ?
C81 C84 H84B 109.3 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.0 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C88 C85 C56 112.7(4) . . ?
C88 C85 C87 108.3(4) . . ?
C56 C85 C87 110.4(4) . . ?
C88 C85 C86 108.3(4) . . ?
C56 C85 C86 107.9(4) . . ?
C87 C85 C86 109.2(4) . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 110.0 . . ?
H86A C86 H86C 109.4 . . ?
H86B C86 H86C 109.4 . . ?
C85 C87 H87A 109.4 . . ?
C85 C87 H87B 109.0 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.8 . . ?
H87A C87 H87C 109.6 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.1 . . ?
C85 C88 H88B 109.3 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 110.1 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.4 . . ?
N7 C89 C90 178.7(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.4 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Cl4 C112 Cl3 79.4(14) . . ?
Cl4 C112 Cl2 128.6(15) . . ?
Cl3 C112 Cl2 109.8(10) . . ?
C129 C114 C128 116(3) . . ?
C129 C114 C121 81(2) . . ?
C128 C114 C121 36.6(13) . . ?
C129 C114 C115 40(2) . . ?
C128 C114 C115 156.5(13) . . ?
C121 C114 C115 120.0 . . ?
C129 C114 C130 14.0(17) . . ?
C128 C114 C130 103.7(16) . . ?
C121 C114 C130 67.4(6) . . ?
C115 C114 C130 52.8(6) . . ?
C129 C114 C134 115(2) . . ?
C128 C114 C134 3.0(19) . . ?
C121 C114 C134 36.1 . . ?
C115 C114 C134 155.4 . . ?
C130 C114 C134 102.7(6) . . ?
C129 C115 C117 98.9(13) . . ?
C129 C115 C114 21.7(13) . . ?
C117 C115 C114 120.0 . . ?
C129 C115 C130 61.1(14) . . ?
C117 C115 C130 37.8(8) . . ?
C114 C115 C130 82.5(8) . . ?
C129 C115 C135 113(2) . . ?
C117 C115 C135 15.7(12) . . ?
C114 C115 C135 134.4(11) . . ?
C130 C115 C135 51.9(9) . . ?
C135 C117 C130 142(5) . . ?
C135 C117 C118 112(3) . . ?
C130 C117 C118 39.5(14) . . ?
C135 C117 C115 125(4) . . ?
C130 C117 C115 81.4(14) . . ?
C118 C117 C115 120.0 . . ?
C135 C117 C129 152(5) . . ?
C130 C117 C129 48.4(14) . . ?
C118 C117 C129 87.1(6) . . ?
C115 C117 C129 33.1(6) . . ?
C130 C118 C131 99(2) . . ?
C130 C118 C117 44.3(13) . . ?
C131 C118 C117 143.3(15) . . ?
C130 C118 C119 76.7(13) . . ?
C131 C118 C119 25.5(15) . . ?
C117 C118 C119 120.0 . . ?
C130 C118 C135 61.0(14) . . ?
C131 C118 C135 157(3) . . ?
C117 C118 C135 19.0(13) . . ?
C119 C118 C135 137.8(12) . . ?
C131 C119 C132 115(2) . . ?
C131 C119 C121 153(2) . . ?
C132 C119 C121 86.6(14) . . ?
C131 C119 C118 38(2) . . ?
C132 C119 C118 153.0(15) . . ?
C121 C119 C118 120.0 . . ?
C131 C119 C130 71.2(15) . . ?
C132 C119 C130 166(2) . . ?
C121 C119 C130 84.3(9) . . ?
C118 C119 C130 36.1(9) . . ?
C131 C119 C133 163(3) . . ?
C132 C119 C133 51.6(9) . . ?
C121 C119 C133 35.1(7) . . ?
C118 C119 C133 155.0(7) . . ?
C130 C119 C133 119.0(13) . . ?
C128 C121 C133 97.5(17) . . ?
C128 C121 C134 54.4(15) . . ?
C133 C121 C134 43.5(14) . . ?
C128 C121 C119 168.2(16) . . ?
C133 C121 C119 93.9(14) . . ?
C134 C121 C119 136.5 . . ?
C128 C121 C114 48.5(15) . . ?
C133 C121 C114 146.0(14) . . ?
C134 C121 C114 102.7 . . ?
C119 C121 C114 120.0 . . ?
C128 C121 C129 72.0(12) . . ?
C133 C121 C129 168(2) . . ?
C134 C121 C129 125.3(10) . . ?
C119 C121 C129 96.4(10) . . ?
C114 C121 C129 23.9(10) . . ?
C128 C121 C132 154.7(18) . . ?
C133 C121 C132 57.7(9) . . ?
C134 C121 C132 100.4(8) . . ?
C119 C121 C132 36.3(8) . . ?
C114 C121 C132 156.1(8) . . ?
C129 C121 C132 132.2(13) . . ?
C128 C121 C130 118.7(15) . . ?
C133 C121 C130 142.9(16) . . ?
C134 C121 C130 165.9(9) . . ?
C119 C121 C130 49.6(7) . . ?
C114 C121 C130 70.6(7) . . ?
C129 C121 C130 46.8(5) . . ?
C132 C121 C130 85.5(9) . . ?
C128 C121 C131 159.9(17) . . ?
C133 C121 C131 101.3(13) . . ?
C134 C121 C131 142.7(7) . . ?
C119 C121 C131 8.6(7) . . ?
C114 C121 C131 112.4(6) . . ?
C129 C121 C131 88.6(9) . . ?
C132 C121 C131 43.7(5) . . ?
C130 C121 C131 41.8(4) . . ?
C133 C134 C128 96(2) . . ?
C133 C134 C121 54.8(15) . . ?
C128 C134 C121 41.7(13) . . ?
C133 C134 C114 95.8(15) . . ?
C128 C134 C114 3.0(19) . . ?
C121 C134 C114 41.2 . . ?
C121 C128 C134 83.9(18) . . ?
C121 C128 C114 95(2) . . ?
C134 C128 C114 174(4) . . ?
C121 C128 C133 46.5(12) . . ?
C134 C128 C133 37.8(15) . . ?
C114 C128 C133 141.3(14) . . ?
C121 C128 C129 73.7(12) . . ?
C134 C128 C129 154.9(17) . . ?
C114 C128 C129 21.8(14) . . ?
C133 C128 C129 120.0 . . ?
C114 C129 C115 118(3) . . ?
C114 C129 C130 160(2) . . ?
C115 C129 C130 79.3(17) . . ?
C114 C129 C128 42(2) . . ?
C115 C129 C128 159.4(18) . . ?
C130 C129 C128 120.0 . . ?
C114 C129 C121 75.5(19) . . ?
C115 C129 C121 162(2) . . ?
C130 C129 C121 85.8(8) . . ?
C128 C129 C121 34.3(8) . . ?
C114 C129 C117 162(3) . . ?
C115 C129 C117 48.0(10) . . ?
C130 C129 C117 31.4(9) . . ?
C128 C129 C117 150.4(9) . . ?
C121 C129 C117 116.2(14) . . ?
C118 C130 C117 96(2) . . ?
C118 C130 C129 158.1(19) . . ?
C117 C130 C129 100.2(19) . . ?
C118 C130 C131 42.3(16) . . ?
C117 C130 C131 138.4(19) . . ?
C129 C130 C131 120.0 . . ?
C118 C130 C119 67.1(13) . . ?
C117 C130 C119 159(3) . . ?
C129 C130 C119 93.5(8) . . ?
C131 C130 C119 26.8(8) . . ?
C118 C130 C135 87.6(15) . . ?
C117 C130 C135 14(2) . . ?
C129 C130 C135 111.2 . . ?
C131 C130 C135 128.8 . . ?
C119 C130 C135 154.7(8) . . ?
C118 C130 C115 154(2) . . ?
C117 C130 C115 60.8(12) . . ?
C129 C130 C115 39.5(10) . . ?
C131 C130 C115 158.8(11) . . ?
C119 C130 C115 131.9(16) . . ?
C135 C130 C115 71.9(10) . . ?
C118 C130 C121 112.8(17) . . ?
C117 C130 C121 146(2) . . ?
C129 C130 C121 47.4(5) . . ?
C131 C130 C121 72.6(5) . . ?
C119 C130 C121 46.1(6) . . ?
C135 C130 C121 158.4(6) . . ?
C115 C130 C121 86.5(11) . . ?
C118 C130 C114 152(2) . . ?
C117 C130 C114 105.1(17) . . ?
C129 C130 C114 5.8(7) . . ?
C131 C130 C114 114.6(6) . . ?
C119 C130 C114 88.0(10) . . ?
C135 C130 C114 116.6(6) . . ?
C115 C130 C114 44.7(6) . . ?
C121 C130 C114 42.0(5) . . ?
C119 C131 C118 117(3) . . ?
C119 C131 C130 82.0(16) . . ?
C118 C131 C130 38.8(16) . . ?
C119 C131 C132 39.1(16) . . ?
C118 C131 C132 155.4(18) . . ?
C130 C131 C132 120.0 . . ?
C119 C131 C121 18.0(15) . . ?
C118 C131 C121 102.6(17) . . ?
C130 C131 C121 65.6(5) . . ?
C132 C131 C121 54.4(5) . . ?
C119 C132 C133 95.2(12) . . ?
C119 C132 C131 25.5(12) . . ?
C133 C132 C131 120.0 . . ?
C119 C132 C121 57.1(12) . . ?
C133 C132 C121 38.2(6) . . ?
C131 C132 C121 81.9(6) . . ?
C134 C133 C121 81.7(19) . . ?
C134 C133 C132 161(2) . . ?
C121 C133 C132 84.1(11) . . ?
C134 C133 C128 46.1(17) . . ?
C121 C133 C128 36.0(11) . . ?
C132 C133 C128 120.0 . . ?
C134 C133 C119 132(2) . . ?
C121 C133 C119 51.0(10) . . ?
C132 C133 C119 33.2(6) . . ?
C128 C133 C119 87.0(6) . . ?
C117 C135 C130 24(3) . . ?
C117 C135 C118 49(3) . . ?
C130 C135 C118 31.4(9) . . ?
C117 C135 C115 39(3) . . ?
C130 C135 C115 56.1(8) . . ?
C118 C135 C115 86.6(15) . . ?