# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Frank Lewis'
'Nouri Bouslimani'
'Jean-Francois Desreux'
'Michael G. B. Drew'
'L Harwood'
'Micael J Hudson'
'Giuseppe Modolo'
'Michal Sypula'
'Geoffrey Vidick'

_publ_contact_author_name        'Frank Lewis'
_publ_contact_author_email       F.LEWIS@READING.AC.UK

_publ_section_title              
;
Interaction of 6,6''-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-1,2,
4-benzotriazin-3-yl)-2,2':6',2''-terpyridine (CyMe4-BTTP) with some
Trivalent Ions such as Lanthanide(III) Ions and Americium(III)
;

# Attachment 'CIF_Files.txt'

data_5
_database_code_depnum_ccdc_archive 'CCDC 756181'
#TrackingRef 'CIF_Files.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H41 N9'
_chemical_formula_weight         611.79

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.760(2)
_cell_length_b                   10.7312(19)
_cell_length_c                   31.542(7)
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 95.132(18)
_cell_angle_gamma                90.000(16)
_cell_volume                     3290.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22664
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            22664
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         30.00
_reflns_number_total             9533
_reflns_number_gt                4741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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     
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9533
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C601 C 1.1098(6) 1.3600(4) 0.20392(19) 0.154(3) Uani 1 1 d . . .
H60A H 1.0941 1.4374 0.2180 0.231 Uiso 1 1 calc R . .
H60B H 1.0435 1.3507 0.1797 0.231 Uiso 1 1 calc R . .
H60C H 1.2008 1.3597 0.1947 0.231 Uiso 1 1 calc R . .
C602 C 0.9430(4) 1.2473(5) 0.24364(15) 0.1187(18) Uani 1 1 d . . .
H60D H 0.9218 1.3171 0.2609 0.178 Uiso 1 1 calc R . .
H60E H 0.9271 1.1713 0.2585 0.178 Uiso 1 1 calc R . .
H60F H 0.8854 1.2493 0.2173 0.178 Uiso 1 1 calc R . .
C171 C 0.5967(2) -0.2838(2) -0.04537(7) 0.0290(5) Uani 1 1 d . . .
H17A H 0.6113 -0.3699 -0.0519 0.044 Uiso 1 1 calc R . .
H17B H 0.5118 -0.2752 -0.0325 0.044 Uiso 1 1 calc R . .
H17C H 0.6713 -0.2544 -0.0260 0.044 Uiso 1 1 calc R . .
C202 C 0.1870(2) -0.0336(2) -0.08199(7) 0.0308(5) Uani 1 1 d . . .
H20A H 0.1097 -0.0784 -0.0954 0.046 Uiso 1 1 calc R . .
H20B H 0.1697 0.0543 -0.0843 0.046 Uiso 1 1 calc R . .
H20C H 0.2007 -0.0566 -0.0525 0.046 Uiso 1 1 calc R . .
C33 C 0.7290(2) 0.5010(2) 0.04236(7) 0.0271(5) Uani 1 1 d . . .
H33 H 0.6534 0.4682 0.0261 0.033 Uiso 1 1 calc R . .
C32 C 0.8584(2) 0.44573(18) 0.04235(6) 0.0225(5) Uani 1 1 d . . .
N31 N 0.97006(19) 0.49188(16) 0.06452(5) 0.0244(4) Uani 1 1 d . . .
C36 C 0.9568(2) 0.59494(19) 0.08818(7) 0.0245(5) Uani 1 1 d . . .
C35 C 0.8303(2) 0.6529(2) 0.09084(7) 0.0288(5) Uani 1 1 d . . .
H35 H 0.8229 0.7221 0.1082 0.035 Uiso 1 1 calc R . .
C34 C 0.7160(2) 0.6059(2) 0.06722(7) 0.0298(5) Uani 1 1 d . . .
H34 H 0.6309 0.6444 0.0680 0.036 Uiso 1 1 calc R . .
C42 C 1.0878(2) 0.64755(19) 0.10906(7) 0.0249(5) Uani 1 1 d . . .
C43 C 1.2145(2) 0.5938(2) 0.10374(7) 0.0315(5) Uani 1 1 d . . .
H43 H 1.2196 0.5210 0.0880 0.038 Uiso 1 1 calc R . .
C44 C 1.3326(3) 0.6494(2) 0.12202(8) 0.0358(6) Uani 1 1 d . . .
H44 H 1.4182 0.6144 0.1189 0.043 Uiso 1 1 calc R . .
C45 C 1.3222(3) 0.7574(2) 0.14498(7) 0.0328(6) Uani 1 1 d . . .
H45 H 1.4004 0.7968 0.1576 0.039 Uiso 1 1 calc R . .
C46 C 1.1923(2) 0.8060(2) 0.14887(7) 0.0272(5) Uani 1 1 d . . .
N41 N 1.07617(19) 0.75262(16) 0.13142(6) 0.0262(4) Uani 1 1 d . . .
C56 C 1.1751(2) 0.9251(2) 0.17214(7) 0.0280(5) Uani 1 1 d . . .
N51 N 1.2714(2) 0.95704(18) 0.20324(6) 0.0307(5) Uani 1 1 d . . .
C52 C 1.2489(2) 1.0610(2) 0.22470(7) 0.0322(6) Uani 1 1 d . . .
C57 C 1.3512(3) 1.0934(3) 0.26215(8) 0.0452(7) Uani 1 1 d . . .
C58 C 1.3166(4) 1.2182(4) 0.28106(13) 0.0883(14) Uani 1 1 d . . .
H58A H 1.3470 1.2158 0.3112 0.106 Uiso 1 1 calc R . .
H58B H 1.3712 1.2812 0.2683 0.106 Uiso 1 1 calc R . .
C59 C 1.1795(6) 1.2587(6) 0.2771(2) 0.220(4) Uani 1 1 d . . .
H59A H 1.1792 1.3444 0.2868 0.264 Uiso 1 1 calc R . .
H59B H 1.1307 1.2101 0.2968 0.264 Uiso 1 1 calc R . .
C60 C 1.0954(4) 1.2540(3) 0.23424(11) 0.0679(10) Uani 1 1 d . . .
C53 C 1.1303(3) 1.1312(2) 0.21323(8) 0.0373(6) Uani 1 1 d . . .
N54 N 1.0409(2) 1.0960(2) 0.18089(7) 0.0427(6) Uani 1 1 d . . .
N55 N 1.0622(2) 0.98976(19) 0.16038(7) 0.0405(5) Uani 1 1 d . . .
C26 C 0.8799(2) 0.33204(18) 0.01640(6) 0.0214(5) Uani 1 1 d . . .
C25 C 1.0132(2) 0.28935(19) 0.01257(7) 0.0248(5) Uani 1 1 d . . .
H25 H 1.0888 0.3310 0.0258 0.030 Uiso 1 1 calc R . .
C24 C 1.0301(2) 0.1840(2) -0.01134(7) 0.0271(5) Uani 1 1 d . . .
H24 H 1.1177 0.1532 -0.0144 0.033 Uiso 1 1 calc R . .
C23 C 0.9154(2) 0.1245(2) -0.03066(7) 0.0245(5) Uani 1 1 d . . .
H23 H 0.9247 0.0540 -0.0473 0.029 Uiso 1 1 calc R . .
C22 C 0.7859(2) 0.17219(18) -0.02477(6) 0.0226(5) Uani 1 1 d . . .
N21 N 0.76735(18) 0.27553(15) -0.00201(5) 0.0216(4) Uani 1 1 d . . .
C16 C 0.6608(2) 0.10659(19) -0.04387(6) 0.0216(4) Uani 1 1 d . . .
N11 N 0.67889(19) -0.01258(16) -0.05561(5) 0.0242(4) Uani 1 1 d . . .
C12 C 0.5701(2) -0.07143(18) -0.07412(6) 0.0213(5) Uani 1 1 d . . .
C17 C 0.5899(2) -0.20681(19) -0.08653(7) 0.0244(5) Uani 1 1 d . . .
C18 C 0.4694(2) -0.2502(2) -0.11775(8) 0.0342(6) Uani 1 1 d . . .
H18A H 0.4820 -0.2179 -0.1459 0.041 Uiso 1 1 calc R . .
H18B H 0.4703 -0.3404 -0.1194 0.041 Uiso 1 1 calc R . .
C19 C 0.3305(2) -0.2078(2) -0.10492(8) 0.0329(6) Uani 1 1 d . . .
H19A H 0.3176 -0.2410 -0.0769 0.040 Uiso 1 1 calc R . .
H19B H 0.2587 -0.2421 -0.1248 0.040 Uiso 1 1 calc R . .
C20 C 0.3149(2) -0.0655(2) -0.10387(7) 0.0250(5) Uani 1 1 d . . .
C13 C 0.4433(2) -0.00829(19) -0.08054(6) 0.0228(5) Uani 1 1 d . . .
N14 N 0.4322(2) 0.10909(17) -0.06741(6) 0.0321(5) Uani 1 1 d . . .
N15 N 0.5429(2) 0.16887(17) -0.04866(6) 0.0325(5) Uani 1 1 d . . .
C571 C 1.3460(5) 0.9915(4) 0.29566(10) 0.0982(15) Uani 1 1 d . . .
H57A H 1.3765 0.9142 0.2844 0.147 Uiso 1 1 calc R . .
H57B H 1.2533 0.9824 0.3031 0.147 Uiso 1 1 calc R . .
H57C H 1.4048 1.0137 0.3205 0.147 Uiso 1 1 calc R . .
C572 C 1.4959(3) 1.0961(4) 0.24794(11) 0.0784(12) Uani 1 1 d . . .
H57D H 1.5011 1.1582 0.2262 0.118 Uiso 1 1 calc R . .
H57E H 1.5177 1.0160 0.2368 0.118 Uiso 1 1 calc R . .
H57F H 1.5603 1.1158 0.2718 0.118 Uiso 1 1 calc R . .
C172 C 0.7250(2) -0.2192(2) -0.10749(8) 0.0339(6) Uani 1 1 d . . .
H17D H 0.8002 -0.1930 -0.0878 0.051 Uiso 1 1 calc R . .
H17E H 0.7213 -0.1678 -0.1325 0.051 Uiso 1 1 calc R . .
H17F H 0.7382 -0.3045 -0.1153 0.051 Uiso 1 1 calc R . .
C201 C 0.3025(3) -0.0098(2) -0.14894(7) 0.0335(6) Uani 1 1 d . . .
H20D H 0.3860 -0.0248 -0.1620 0.050 Uiso 1 1 calc R . .
H20E H 0.2868 0.0783 -0.1473 0.050 Uiso 1 1 calc R . .
H20F H 0.2269 -0.0483 -0.1656 0.050 Uiso 1 1 calc R . .

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
C601 0.226(6) 0.034(2) 0.219(6) -0.034(3) 0.108(5) 0.011(3)
C602 0.102(4) 0.142(4) 0.116(4) -0.046(3) 0.033(3) 0.059(3)
C171 0.0292(13) 0.0234(11) 0.0343(12) 0.0002(10) 0.0022(10) 0.0018(10)
C202 0.0276(13) 0.0317(13) 0.0326(12) 0.0016(10) 0.0001(10) 0.0025(10)
C33 0.0241(12) 0.0197(10) 0.0369(12) -0.0023(9) -0.0010(10) -0.0015(10)
C32 0.0278(13) 0.0152(9) 0.0243(11) -0.0006(8) 0.0009(9) -0.0003(9)
N31 0.0308(11) 0.0167(8) 0.0251(9) -0.0018(7) -0.0016(8) 0.0025(8)
C36 0.0316(13) 0.0182(10) 0.0235(10) 0.0003(8) 0.0011(9) -0.0002(9)
C35 0.0326(14) 0.0188(11) 0.0352(13) -0.0078(9) 0.0048(10) 0.0002(10)
C34 0.0240(13) 0.0218(11) 0.0440(14) -0.0035(10) 0.0053(10) 0.0039(10)
C42 0.0307(13) 0.0206(10) 0.0224(11) 0.0014(9) -0.0023(9) 0.0001(10)
C43 0.0342(14) 0.0208(11) 0.0387(13) -0.0045(10) -0.0014(11) 0.0053(10)
C44 0.0312(14) 0.0321(13) 0.0428(14) -0.0054(11) -0.0033(11) 0.0080(11)
C45 0.0298(14) 0.0319(13) 0.0348(13) -0.0019(10) -0.0080(10) 0.0013(11)
C46 0.0337(14) 0.0225(11) 0.0245(11) -0.0010(9) -0.0025(10) -0.0024(10)
N41 0.0304(11) 0.0233(9) 0.0245(9) -0.0045(8) -0.0003(8) -0.0008(8)
C56 0.0279(13) 0.0285(12) 0.0273(11) -0.0029(9) 0.0003(10) -0.0040(10)
N51 0.0321(12) 0.0327(10) 0.0269(10) -0.0038(8) -0.0002(8) -0.0040(9)
C52 0.0313(14) 0.0364(13) 0.0290(12) -0.0089(10) 0.0033(10) -0.0033(11)
C57 0.0414(17) 0.0562(17) 0.0366(14) -0.0170(13) -0.0049(12) -0.0047(14)
C58 0.064(2) 0.102(3) 0.093(3) -0.072(2) -0.025(2) 0.021(2)
C59 0.158(5) 0.248(7) 0.226(7) -0.209(6) -0.137(5) 0.135(5)
C60 0.062(2) 0.070(2) 0.069(2) -0.0472(19) -0.0144(17) 0.0212(18)
C53 0.0332(15) 0.0422(14) 0.0367(14) -0.0161(12) 0.0046(11) 0.0003(12)
N54 0.0386(13) 0.0371(12) 0.0510(14) -0.0165(10) -0.0033(11) 0.0036(10)
N55 0.0366(13) 0.0327(11) 0.0494(13) -0.0167(10) -0.0118(10) 0.0033(10)
C26 0.0287(13) 0.0151(9) 0.0201(10) 0.0002(8) 0.0001(9) 0.0022(9)
C25 0.0239(12) 0.0215(10) 0.0282(11) -0.0026(9) -0.0017(9) -0.0004(9)
C24 0.0242(12) 0.0251(11) 0.0320(12) -0.0023(9) 0.0025(10) 0.0035(9)
C23 0.0270(13) 0.0208(10) 0.0256(11) -0.0035(9) 0.0018(9) 0.0031(9)
C22 0.0287(13) 0.0168(10) 0.0215(10) 0.0010(8) -0.0023(9) 0.0021(9)
N21 0.0236(10) 0.0169(8) 0.0239(9) -0.0024(7) -0.0005(7) 0.0022(7)
C16 0.0229(12) 0.0217(10) 0.0199(10) -0.0024(8) 0.0008(9) 0.0034(9)
N11 0.0251(10) 0.0204(9) 0.0264(9) -0.0029(7) -0.0017(8) 0.0026(8)
C12 0.0261(12) 0.0188(10) 0.0190(10) -0.0008(8) 0.0010(9) 0.0009(9)
C17 0.0253(12) 0.0193(10) 0.0282(11) -0.0038(9) 0.0001(9) 0.0049(9)
C18 0.0396(15) 0.0258(12) 0.0353(13) -0.0103(10) -0.0068(11) 0.0053(11)
C19 0.0312(14) 0.0256(12) 0.0400(13) -0.0060(10) -0.0076(11) -0.0002(11)
C20 0.0246(12) 0.0249(11) 0.0248(11) 0.0001(9) -0.0019(9) 0.0030(10)
C13 0.0257(12) 0.0207(10) 0.0215(10) -0.0012(8) -0.0011(9) 0.0028(9)
N14 0.0261(11) 0.0273(10) 0.0415(11) -0.0082(9) -0.0052(9) 0.0071(9)
N15 0.0287(11) 0.0255(10) 0.0417(12) -0.0127(9) -0.0055(9) 0.0044(9)
C571 0.129(4) 0.113(3) 0.0445(19) 0.009(2) -0.041(2) -0.033(3)
C572 0.0421(19) 0.124(3) 0.067(2) -0.046(2) -0.0070(16) -0.012(2)
C172 0.0382(15) 0.0242(12) 0.0406(14) -0.0040(10) 0.0107(11) 0.0043(11)
C201 0.0334(14) 0.0424(14) 0.0242(11) 0.0028(10) -0.0013(10) 0.0031(12)

_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
C601 C60 1.501(6) . ?
C602 C60 1.544(5) . ?
C171 C17 1.535(3) . ?
C202 C20 1.519(3) . ?
C33 C34 1.384(3) . ?
C33 C32 1.395(3) . ?
C32 N31 1.336(3) . ?
C32 C26 1.494(3) . ?
N31 C36 1.347(3) . ?
C36 C35 1.392(3) . ?
C36 C42 1.495(3) . ?
C35 C34 1.380(3) . ?
C42 N41 1.340(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.378(3) . ?
C44 C45 1.375(3) . ?
C45 C46 1.387(3) . ?
C46 N41 1.343(3) . ?
C46 C56 1.491(3) . ?
C56 N55 1.327(3) . ?
C56 N51 1.341(3) . ?
N51 C52 1.333(3) . ?
C52 C53 1.402(3) . ?
C52 C57 1.517(3) . ?
C57 C58 1.516(4) . ?
C57 C572 1.520(4) . ?
C57 C571 1.525(4) . ?
C58 C59 1.401(5) . ?
C59 C60 1.518(5) . ?
C60 C53 1.526(4) . ?
C53 N54 1.336(3) . ?
N54 N55 1.336(3) . ?
C26 N21 1.341(3) . ?
C26 C25 1.394(3) . ?
C25 C24 1.378(3) . ?
C24 C23 1.381(3) . ?
C23 C22 1.392(3) . ?
C22 N21 1.342(3) . ?
C22 C16 1.489(3) . ?
C16 N15 1.327(3) . ?
C16 N11 1.347(3) . ?
N11 C12 1.325(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.522(3) . ?
C17 C172 1.533(3) . ?
C17 C18 1.537(3) . ?
C18 C19 1.519(3) . ?
C19 C20 1.535(3) . ?
C20 C13 1.524(3) . ?
C20 C201 1.537(3) . ?
C13 N14 1.333(3) . ?
N14 N15 1.347(3) . ?

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
C34 C33 C32 118.3(2) . . ?
N31 C32 C33 122.56(19) . . ?
N31 C32 C26 116.17(19) . . ?
C33 C32 C26 121.26(19) . . ?
C32 N31 C36 118.70(19) . . ?
N31 C36 C35 122.0(2) . . ?
N31 C36 C42 115.70(19) . . ?
C35 C36 C42 122.19(19) . . ?
C34 C35 C36 118.8(2) . . ?
C35 C34 C33 119.5(2) . . ?
N41 C42 C43 122.1(2) . . ?
N41 C42 C36 116.13(19) . . ?
C43 C42 C36 121.71(19) . . ?
C44 C43 C42 119.4(2) . . ?
C45 C44 C43 119.1(2) . . ?
C44 C45 C46 118.3(2) . . ?
N41 C46 C45 123.3(2) . . ?
N41 C46 C56 116.0(2) . . ?
C45 C46 C56 120.7(2) . . ?
C42 N41 C46 117.81(19) . . ?
N55 C56 N51 125.5(2) . . ?
N55 C56 C46 116.0(2) . . ?
N51 C56 C46 118.5(2) . . ?
C52 N51 C56 116.7(2) . . ?
N51 C52 C53 119.3(2) . . ?
N51 C52 C57 117.4(2) . . ?
C53 C52 C57 123.2(2) . . ?
C58 C57 C52 110.8(2) . . ?
C58 C57 C572 110.2(3) . . ?
C52 C57 C572 109.8(2) . . ?
C58 C57 C571 109.8(3) . . ?
C52 C57 C571 108.3(2) . . ?
C572 C57 C571 107.9(3) . . ?
C59 C58 C57 118.9(3) . . ?
C58 C59 C60 120.4(5) . . ?
C601 C60 C59 117.9(5) . . ?
C601 C60 C53 109.9(3) . . ?
C59 C60 C53 107.0(3) . . ?
C601 C60 C602 107.7(4) . . ?
C59 C60 C602 106.5(4) . . ?
C53 C60 C602 107.4(3) . . ?
N54 C53 C52 120.9(2) . . ?
N54 C53 C60 114.8(2) . . ?
C52 C53 C60 124.3(2) . . ?
C53 N54 N55 119.5(2) . . ?
C56 N55 N54 118.18(19) . . ?
N21 C26 C25 123.25(18) . . ?
N21 C26 C32 117.15(19) . . ?
C25 C26 C32 119.59(19) . . ?
C24 C25 C26 118.4(2) . . ?
C25 C24 C23 119.2(2) . . ?
C24 C23 C22 118.77(19) . . ?
N21 C22 C23 122.8(2) . . ?
N21 C22 C16 117.54(19) . . ?
C23 C22 C16 119.61(18) . . ?
C26 N21 C22 117.45(18) . . ?
N15 C16 N11 125.48(19) . . ?
N15 C16 C22 118.61(18) . . ?
N11 C16 C22 115.91(18) . . ?
C12 N11 C16 116.97(18) . . ?
N11 C12 C13 119.52(18) . . ?
N11 C12 C17 116.91(19) . . ?
C13 C12 C17 123.55(19) . . ?
C12 C17 C172 109.15(18) . . ?
C12 C17 C171 107.05(17) . . ?
C172 C17 C171 110.15(18) . . ?
C12 C17 C18 110.23(18) . . ?
C172 C17 C18 109.64(18) . . ?
C171 C17 C18 110.57(19) . . ?
C19 C18 C17 112.90(19) . . ?
C18 C19 C20 113.3(2) . . ?
C202 C20 C13 111.33(18) . . ?
C202 C20 C19 108.71(19) . . ?
C13 C20 C19 109.43(18) . . ?
C202 C20 C201 109.43(19) . . ?
C13 C20 C201 106.47(18) . . ?
C19 C20 C201 111.49(19) . . ?
N14 C13 C12 120.30(19) . . ?
N14 C13 C20 116.36(19) . . ?
C12 C13 C20 123.29(18) . . ?
C13 N14 N15 120.09(18) . . ?
C16 N15 N14 117.61(18) . . ?

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
C34 C33 C32 N31 -1.6(3) . . . . ?
C34 C33 C32 C26 179.8(2) . . . . ?
C33 C32 N31 C36 0.8(3) . . . . ?
C26 C32 N31 C36 179.43(18) . . . . ?
C32 N31 C36 C35 1.3(3) . . . . ?
C32 N31 C36 C42 -174.88(18) . . . . ?
N31 C36 C35 C34 -2.5(3) . . . . ?
C42 C36 C35 C34 173.5(2) . . . . ?
C36 C35 C34 C33 1.5(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
N31 C36 C42 N41 177.69(18) . . . . ?
C35 C36 C42 N41 1.5(3) . . . . ?
N31 C36 C42 C43 0.8(3) . . . . ?
C35 C36 C42 C43 -175.4(2) . . . . ?
N41 C42 C43 C44 0.2(3) . . . . ?
C36 C42 C43 C44 176.9(2) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C44 C45 C46 N41 0.2(4) . . . . ?
C44 C45 C46 C56 -177.9(2) . . . . ?
C43 C42 N41 C46 0.1(3) . . . . ?
C36 C42 N41 C46 -176.78(18) . . . . ?
C45 C46 N41 C42 -0.3(3) . . . . ?
C56 C46 N41 C42 177.87(18) . . . . ?
N41 C46 C56 N55 -24.7(3) . . . . ?
C45 C46 C56 N55 153.5(2) . . . . ?
N41 C46 C56 N51 154.1(2) . . . . ?
C45 C46 C56 N51 -27.7(3) . . . . ?
N55 C56 N51 C52 1.9(3) . . . . ?
C46 C56 N51 C52 -176.7(2) . . . . ?
C56 N51 C52 C53 -1.5(3) . . . . ?
C56 N51 C52 C57 175.5(2) . . . . ?
N51 C52 C57 C58 176.0(3) . . . . ?
C53 C52 C57 C58 -7.1(4) . . . . ?
N51 C52 C57 C572 54.1(3) . . . . ?
C53 C52 C57 C572 -129.0(3) . . . . ?
N51 C52 C57 C571 -63.5(3) . . . . ?
C53 C52 C57 C571 113.3(3) . . . . ?
C52 C57 C58 C59 27.5(6) . . . . ?
C572 C57 C58 C59 149.2(5) . . . . ?
C571 C57 C58 C59 -92.1(6) . . . . ?
C57 C58 C59 C60 -48.4(9) . . . . ?
C58 C59 C60 C601 -83.5(7) . . . . ?
C58 C59 C60 C53 40.9(8) . . . . ?
C58 C59 C60 C602 155.5(6) . . . . ?
N51 C52 C53 N54 -0.8(4) . . . . ?
C57 C52 C53 N54 -177.6(2) . . . . ?
N51 C52 C53 C60 -177.8(3) . . . . ?
C57 C52 C53 C60 5.4(4) . . . . ?
C601 C60 C53 N54 -67.7(4) . . . . ?
C59 C60 C53 N54 163.2(4) . . . . ?
C602 C60 C53 N54 49.2(4) . . . . ?
C601 C60 C53 C52 109.4(4) . . . . ?
C59 C60 C53 C52 -19.7(5) . . . . ?
C602 C60 C53 C52 -133.7(3) . . . . ?
C52 C53 N54 N55 2.8(4) . . . . ?
C60 C53 N54 N55 -180.0(3) . . . . ?
N51 C56 N55 N54 0.0(4) . . . . ?
C46 C56 N55 N54 178.7(2) . . . . ?
C53 N54 N55 C56 -2.4(4) . . . . ?
N31 C32 C26 N21 172.25(18) . . . . ?
C33 C32 C26 N21 -9.1(3) . . . . ?
N31 C32 C26 C25 -7.4(3) . . . . ?
C33 C32 C26 C25 171.3(2) . . . . ?
N21 C26 C25 C24 0.1(3) . . . . ?
C32 C26 C25 C24 179.66(18) . . . . ?
C26 C25 C24 C23 0.1(3) . . . . ?
C25 C24 C23 C22 -1.0(3) . . . . ?
C24 C23 C22 N21 1.8(3) . . . . ?
C24 C23 C22 C16 -177.53(19) . . . . ?
C25 C26 N21 C22 0.7(3) . . . . ?
C32 C26 N21 C22 -178.92(17) . . . . ?
C23 C22 N21 C26 -1.6(3) . . . . ?
C16 C22 N21 C26 177.73(17) . . . . ?
N21 C22 C16 N15 19.6(3) . . . . ?
C23 C22 C16 N15 -161.0(2) . . . . ?
N21 C22 C16 N11 -161.54(18) . . . . ?
C23 C22 C16 N11 17.9(3) . . . . ?
N15 C16 N11 C12 1.2(3) . . . . ?
C22 C16 N11 C12 -177.59(18) . . . . ?
C16 N11 C12 C13 0.0(3) . . . . ?
C16 N11 C12 C17 -178.76(18) . . . . ?
N11 C12 C17 C172 -44.2(2) . . . . ?
C13 C12 C17 C172 137.1(2) . . . . ?
N11 C12 C17 C171 75.0(2) . . . . ?
C13 C12 C17 C171 -103.7(2) . . . . ?
N11 C12 C17 C18 -164.71(19) . . . . ?
C13 C12 C17 C18 16.6(3) . . . . ?
C12 C17 C18 C19 -43.6(3) . . . . ?
C172 C17 C18 C19 -163.76(19) . . . . ?
C171 C17 C18 C19 74.6(2) . . . . ?
C17 C18 C19 C20 62.0(3) . . . . ?
C18 C19 C20 C202 -168.17(18) . . . . ?
C18 C19 C20 C13 -46.4(3) . . . . ?
C18 C19 C20 C201 71.1(3) . . . . ?
N11 C12 C13 N14 -1.2(3) . . . . ?
C17 C12 C13 N14 177.4(2) . . . . ?
N11 C12 C13 C20 176.23(19) . . . . ?
C17 C12 C13 C20 -5.1(3) . . . . ?
C202 C20 C13 N14 -43.2(3) . . . . ?
C19 C20 C13 N14 -163.4(2) . . . . ?
C201 C20 C13 N14 76.0(2) . . . . ?
C202 C20 C13 C12 139.3(2) . . . . ?
C19 C20 C13 C12 19.1(3) . . . . ?
C201 C20 C13 C12 -101.5(2) . . . . ?
C12 C13 N14 N15 1.3(3) . . . . ?
C20 C13 N14 N15 -176.27(19) . . . . ?
N11 C16 N15 N14 -1.1(3) . . . . ?
C22 C16 N15 N14 177.67(19) . . . . ?
C13 N14 N15 C16 -0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.051

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END

data_y
_database_code_depnum_ccdc_archive 'CCDC 756182'
#TrackingRef 'CIF_Files.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Cl3 N9 O18 Y'
_chemical_formula_weight         1107.14

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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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'

_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                   13.0611(5)
_cell_length_b                   13.7135(7)
_cell_length_c                   15.7947(6)
_cell_angle_alpha                108.832(4)
_cell_angle_beta                 105.958(3)
_cell_angle_gamma                98.035(4)
_cell_volume                     2491.91(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17329
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            17329
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         30.00
_reflns_number_total             13491
_reflns_number_gt                7005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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     
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.1463P)^2^+6.2339P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12031
_refine_ls_number_parameters     636
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1054
_refine_ls_wR_factor_ref         0.2828
_refine_ls_wR_factor_gt          0.2522
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.80477(5) 0.85015(5) 0.68418(4) 0.02249(19) Uani 1 1 d . . .
O1 O 0.9612(4) 0.8081(4) 0.7622(3) 0.0285(11) Uani 1 1 d . . .
O2 O 0.8832(4) 0.9816(4) 0.8392(3) 0.0308(11) Uani 1 1 d . . .
O3 O 0.6860(4) 0.8145(4) 0.5274(4) 0.0440(15) Uani 1 1 d . . .
O4 O 0.6360(4) 0.8917(5) 0.6919(4) 0.0471(15) Uani 1 1 d . . .
Cl6 Cl 0.00370(16) 0.76379(14) 0.98135(12) 0.0344(4) Uani 1 1 d . . .
Cl7 Cl 0.67942(16) 0.62640(16) 0.28466(13) 0.0375(4) Uani 1 1 d . . .
O61 O 0.0127(5) 0.8558(4) 0.9555(4) 0.0482(16) Uani 1 1 d . . .
O62 O 0.0328(6) 0.8013(4) 1.0829(4) 0.0594(19) Uani 1 1 d . . .
O63 O -0.1074(6) 0.7005(5) 0.9387(5) 0.074(2) Uani 1 1 d . . .
O64 O 0.0753(7) 0.7028(6) 0.9523(7) 0.088(3) Uani 1 1 d . . .
O71 O 0.7252(6) 0.7306(5) 0.3575(4) 0.066(2) Uani 1 1 d . . .
O72 O 0.5882(5) 0.6250(5) 0.2107(4) 0.0546(17) Uani 1 1 d . . .
O73 O 0.7646(6) 0.5982(6) 0.2482(5) 0.069(2) Uani 1 1 d . . .
O74 O 0.6454(6) 0.5530(6) 0.3242(5) 0.071(2) Uani 1 1 d . . .
N11 N 0.7385(5) 0.7950(4) 0.8078(4) 0.0270(13) Uani 1 1 d . . .
N12 N 0.7498(5) 0.8681(5) 0.8930(4) 0.0330(14) Uani 1 1 d . . .
C13 C 0.7028(6) 0.8413(6) 0.9495(5) 0.0326(17) Uani 1 1 d . . .
C14 C 0.6464(7) 0.7343(6) 0.9230(6) 0.0365(18) Uani 1 1 d . . .
N15 N 0.6297(5) 0.6632(5) 0.8360(5) 0.0373(15) Uani 1 1 d . . .
C16 C 0.6759(6) 0.6979(6) 0.7815(5) 0.0281(15) Uani 1 1 d . . .
C17 C 0.7164(7) 0.9306(6) 1.0419(5) 0.0362(18) Uani 1 1 d . . .
C18 C 0.6352(8) 0.8890(6) 1.0861(7) 0.051(2) Uani 1 1 d . . .
H18A H 0.6519 0.9390 1.1506 0.061 Uiso 1 1 calc R . .
H18B H 0.5607 0.8851 1.0495 0.061 Uiso 1 1 calc R . .
C19 C 0.6422(9) 0.7815(7) 1.0876(7) 0.057(3) Uani 1 1 d . . .
H19A H 0.5984 0.7635 1.1235 0.069 Uiso 1 1 calc R . .
H19B H 0.7180 0.7845 1.1202 0.069 Uiso 1 1 calc R . .
C20 C 0.6022(9) 0.6932(7) 0.9876(7) 0.059(3) Uani 1 1 d . . .
N21 N 0.7274(5) 0.6551(4) 0.6419(4) 0.0240(12) Uani 1 1 d . . .
C22 C 0.8352(7) 0.9605(7) 1.1081(6) 0.049(2) Uani 1 1 d . . .
H22A H 0.8526 0.8994 1.1201 0.073 Uiso 1 1 calc R . .
H22B H 0.8444 1.0164 1.1671 0.073 Uiso 1 1 calc R . .
H22C H 0.8835 0.9845 1.0787 0.073 Uiso 1 1 calc R . .
C23 C 0.5938(6) 0.5197(6) 0.6486(5) 0.0316(16) Uani 1 1 d . . .
H23 H 0.5500 0.4990 0.6804 0.038 Uiso 1 1 calc R . .
C24 C 0.5922(7) 0.4496(6) 0.5613(6) 0.0396(19) Uani 1 1 d . . .
H24 H 0.5432 0.3826 0.5316 0.048 Uiso 1 1 calc R . .
C25 C 0.6641(6) 0.4805(6) 0.5192(5) 0.0349(18) Uani 1 1 d . . .
H25 H 0.6667 0.4329 0.4629 0.042 Uiso 1 1 calc R . .
C26 C 0.7333(6) 0.5841(6) 0.5620(5) 0.0314(17) Uani 1 1 d . . .
N31 N 0.8681(5) 0.7256(4) 0.5661(4) 0.0241(12) Uani 1 1 d . . .
C32 C 0.8214(6) 0.6198(5) 0.5285(4) 0.0245(14) Uani 1 1 d . . .
C33 C 0.8591(7) 0.5465(6) 0.4666(5) 0.0355(18) Uani 1 1 d . . .
H33 H 0.8258 0.4740 0.4421 0.043 Uiso 1 1 calc R . .
C34 C 0.9463(7) 0.5843(6) 0.4431(6) 0.0391(19) Uani 1 1 d . . .
H34 H 0.9723 0.5371 0.4021 0.047 Uiso 1 1 calc R . .
C35 C 0.9950(7) 0.6910(6) 0.4799(5) 0.0358(17) Uani 1 1 d . . .
H35 H 1.0538 0.7170 0.4641 0.043 Uiso 1 1 calc R . .
C36 C 0.9541(6) 0.7610(6) 0.5425(5) 0.0268(15) Uani 1 1 d . . .
N41 N 0.9415(5) 0.9365(4) 0.6264(4) 0.0242(12) Uani 1 1 d . . .
C42 C 1.0010(6) 0.8775(5) 0.5831(5) 0.0262(15) Uani 1 1 d . . .
C43 C 1.0982(7) 0.9262(6) 0.5763(5) 0.0360(18) Uani 1 1 d . . .
H43 H 1.1391 0.8845 0.5479 0.043 Uiso 1 1 calc R . .
C44 C 1.1338(7) 1.0351(6) 0.6113(6) 0.0403(19) Uani 1 1 d . . .
H44 H 1.1996 1.0675 0.6085 0.048 Uiso 1 1 calc R . .
C45 C 1.0697(7) 1.0965(6) 0.6511(6) 0.0379(18) Uani 1 1 d . . .
H45 H 1.0913 1.1705 0.6745 0.045 Uiso 1 1 calc R . .
C46 C 0.9730(6) 1.0443(6) 0.6548(5) 0.0263(15) Uani 1 1 d . . .
N51 N 0.8073(5) 1.0411(4) 0.6903(4) 0.0276(13) Uani 1 1 d . . .
C52 C 0.8969(6) 1.1032(5) 0.6894(4) 0.0268(15) Uani 1 1 d . . .
N53 N 0.9203(6) 1.2090(5) 0.7175(4) 0.0322(14) Uani 1 1 d . . .
C54 C 0.8493(7) 1.2567(6) 0.7505(5) 0.0345(18) Uani 1 1 d . . .
C55 C 0.7530(6) 1.1955(6) 0.7498(5) 0.0317(17) Uani 1 1 d . . .
N56 N 0.7339(5) 1.0903(5) 0.7206(4) 0.0345(15) Uani 1 1 d . . .
C57 C 0.8777(8) 1.3777(6) 0.7880(6) 0.046(2) Uani 1 1 d . . .
C58 C 0.7902(15) 1.4168(10) 0.8248(16) 0.148(9) Uani 1 1 d . . .
H58A H 0.8261 1.4551 0.8928 0.178 Uiso 1 1 calc R . .
H58B H 0.7721 1.4697 0.7987 0.178 Uiso 1 1 calc R . .
C59 C 0.7012(13) 1.3611(9) 0.8147(17) 0.165(10) Uani 1 1 d . . .
H59A H 0.6461 1.3792 0.7711 0.199 Uiso 1 1 calc R . .
H59B H 0.6912 1.3893 0.8758 0.199 Uiso 1 1 calc R . .
C60 C 0.6651(8) 1.2435(7) 0.7834(7) 0.054(3) Uani 1 1 d . . .
C171 C 0.6621(6) 0.6205(5) 0.6860(5) 0.0264(15) Uani 1 1 d . . .
C172 C 0.6878(9) 1.0277(7) 1.0224(7) 0.053(2) Uani 1 1 d . . .
H17A H 0.7372 1.0531 0.9946 0.080 Uiso 1 1 calc R . .
H17B H 0.6949 1.0829 1.0811 0.080 Uiso 1 1 calc R . .
H17C H 0.6136 1.0079 0.9794 0.080 Uiso 1 1 calc R . .
C201 C 0.6437(13) 0.5956(8) 0.9911(8) 0.085(4) Uani 1 1 d . . .
H20A H 0.6146 0.5400 0.9289 0.127 Uiso 1 1 calc R . .
H20B H 0.6200 0.5715 1.0350 0.127 Uiso 1 1 calc R . .
H20C H 0.7226 0.6139 1.0117 0.127 Uiso 1 1 calc R . .
C202 C 0.4757(10) 0.6609(10) 0.9463(10) 0.105(6) Uani 1 1 d . . .
H20D H 0.4488 0.7232 0.9493 0.157 Uiso 1 1 calc R . .
H20E H 0.4472 0.6271 0.9826 0.157 Uiso 1 1 calc R . .
H20F H 0.4520 0.6123 0.8812 0.157 Uiso 1 1 calc R . .
C571 C 0.8879(12) 1.4137(8) 0.7081(8) 0.082(4) Uani 1 1 d . . .
H57A H 0.9493 1.3941 0.6909 0.123 Uiso 1 1 calc R . .
H57B H 0.8990 1.4895 0.7293 0.123 Uiso 1 1 calc R . .
H57C H 0.8217 1.3800 0.6538 0.123 Uiso 1 1 calc R . .
C572 C 0.9865(12) 1.4199(8) 0.8688(8) 0.095(5) Uani 1 1 d . . .
H57D H 0.9768 1.4087 0.9234 0.142 Uiso 1 1 calc R . .
H57E H 1.0130 1.4947 0.8846 0.142 Uiso 1 1 calc R . .
H57F H 1.0388 1.3831 0.8499 0.142 Uiso 1 1 calc R . .
C601 C 0.5564(11) 1.1962(14) 0.7026(11) 0.143(8) Uani 1 1 d . . .
H60A H 0.4996 1.2212 0.7243 0.214 Uiso 1 1 calc R . .
H60B H 0.5398 1.1200 0.6810 0.214 Uiso 1 1 calc R . .
H60C H 0.5608 1.2174 0.6511 0.214 Uiso 1 1 calc R . .
C602 C 0.6503(13) 1.2100(14) 0.8629(11) 0.119(6) Uani 1 1 d . . .
H60D H 0.7158 1.2427 0.9180 0.178 Uiso 1 1 calc R . .
H60E H 0.6366 1.1340 0.8424 0.178 Uiso 1 1 calc R . .
H60F H 0.5891 1.2322 0.8786 0.178 Uiso 1 1 calc R . .
O100 O 0.0867(6) 0.6830(6) 0.7024(5) 0.075(2) Uani 1 1 d . . .
O101 O 0.1931(7) 0.6068(7) 0.8295(6) 0.086(2) Uani 1 1 d . . .
Cl91 Cl 0.3518(5) 0.8159(5) 0.6580(4) 0.0541(14) Uiso 0.40 1 d PD A 1
O91 O 0.3867(17) 0.9180(11) 0.6515(14) 0.056(6) Uiso 0.40 1 d PD A 1
O92 O 0.4429(11) 0.7682(12) 0.6718(12) 0.063(5) Uiso 0.40 1 d PD A 1
O93 O 0.2625(13) 0.7439(14) 0.5711(11) 0.096(7) Uiso 0.40 1 d PD A 1
O94 O 0.3058(17) 0.8324(18) 0.7338(13) 0.117(8) Uiso 0.40 1 d PD A 1
Cl92 Cl 0.3730(7) 0.9022(6) 0.5398(5) 0.083(2) Uiso 0.40 1 d PD B 2
O95 O 0.4753(15) 0.8736(19) 0.5336(18) 0.186(15) Uiso 0.40 1 d PD B 2
O96 O 0.2787(16) 0.8147(13) 0.4763(14) 0.191(19) Uiso 0.40 1 d PD B 2
O97 O 0.3683(13) 0.9934(10) 0.5064(10) 0.058(4) Uiso 0.40 1 d PD B 2
O98 O 0.3734(18) 0.9372(15) 0.6365(8) 0.072(7) Uiso 0.40 1 d PD B 2
Cl93 Cl 0.3373(8) 0.8125(7) 0.5940(7) 0.037(2) Uiso 0.20 1 d PD B 2
O191 O 0.2532(13) 0.7412(13) 0.6183(13) 0.013(4) Uiso 0.20 1 d PD B 2
O192 O 0.362(3) 0.9172(14) 0.665(2) 0.09(2) Uiso 0.20 1 d PD B 2
O193 O 0.289(2) 0.802(3) 0.4996(15) 0.098(17) Uiso 0.20 1 d PD B 2
O194 O 0.4344(15) 0.770(2) 0.606(2) 0.049(7) Uiso 0.20 1 d PD B 2

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
Y1 0.0241(3) 0.0202(3) 0.0220(3) 0.0051(2) 0.0077(2) 0.0097(2)
O1 0.031(3) 0.023(3) 0.024(2) 0.0065(19) 0.0009(19) 0.003(2)
O2 0.038(3) 0.024(3) 0.025(2) 0.0019(19) 0.012(2) 0.008(2)
O3 0.041(3) 0.048(3) 0.032(3) 0.003(2) 0.000(2) 0.034(3)
O4 0.029(3) 0.050(4) 0.061(4) 0.016(3) 0.014(3) 0.020(3)
Cl6 0.0498(11) 0.0219(9) 0.0251(8) 0.0061(7) 0.0069(8) 0.0086(8)
Cl7 0.0376(10) 0.0405(11) 0.0299(9) 0.0124(8) 0.0071(8) 0.0079(8)
O61 0.086(5) 0.026(3) 0.025(3) 0.012(2) 0.010(3) 0.001(3)
O62 0.114(6) 0.028(3) 0.029(3) 0.015(2) 0.013(3) 0.006(3)
O63 0.062(5) 0.038(4) 0.085(5) 0.023(4) -0.020(4) -0.008(3)
O64 0.111(7) 0.055(5) 0.127(7) 0.029(5) 0.079(6) 0.046(5)
O71 0.075(5) 0.052(4) 0.045(4) -0.001(3) 0.016(3) -0.011(4)
O72 0.056(4) 0.067(4) 0.036(3) 0.018(3) 0.004(3) 0.027(3)
O73 0.056(4) 0.078(5) 0.087(5) 0.034(4) 0.036(4) 0.028(4)
O74 0.060(5) 0.079(5) 0.072(5) 0.050(4) 0.007(4) -0.005(4)
N11 0.032(3) 0.022(3) 0.028(3) 0.007(2) 0.013(2) 0.010(2)
N12 0.037(4) 0.025(3) 0.032(3) 0.000(2) 0.017(3) 0.006(3)
C13 0.033(4) 0.025(4) 0.037(4) 0.004(3) 0.018(3) 0.007(3)
C14 0.043(5) 0.028(4) 0.043(4) 0.008(3) 0.029(4) 0.009(3)
N15 0.035(4) 0.028(3) 0.047(4) 0.005(3) 0.022(3) 0.008(3)
C16 0.025(4) 0.027(4) 0.030(4) 0.005(3) 0.011(3) 0.010(3)
C17 0.045(5) 0.028(4) 0.038(4) 0.005(3) 0.026(4) 0.009(3)
C18 0.066(6) 0.029(4) 0.054(5) -0.002(4) 0.044(5) -0.001(4)
C19 0.087(7) 0.039(5) 0.057(6) 0.011(4) 0.055(6) 0.006(5)
C20 0.094(8) 0.030(5) 0.068(6) 0.010(4) 0.064(6) 0.006(5)
N21 0.030(3) 0.016(3) 0.025(3) 0.004(2) 0.009(2) 0.010(2)
C22 0.049(5) 0.049(5) 0.036(4) 0.004(4) 0.021(4) -0.005(4)
C23 0.030(4) 0.025(4) 0.037(4) 0.010(3) 0.010(3) 0.006(3)
C24 0.041(5) 0.029(4) 0.037(4) 0.007(3) 0.002(3) 0.006(3)
C25 0.040(4) 0.024(4) 0.027(4) 0.001(3) 0.001(3) 0.008(3)
C26 0.035(4) 0.023(4) 0.027(3) 0.002(3) 0.000(3) 0.015(3)
N31 0.034(3) 0.022(3) 0.021(3) 0.010(2) 0.010(2) 0.014(2)
C32 0.034(4) 0.021(3) 0.020(3) 0.009(3) 0.008(3) 0.014(3)
C33 0.044(5) 0.031(4) 0.031(4) 0.005(3) 0.014(3) 0.018(3)
C34 0.052(5) 0.030(4) 0.039(4) 0.005(3) 0.025(4) 0.023(4)
C35 0.049(5) 0.028(4) 0.037(4) 0.012(3) 0.023(4) 0.016(3)
C36 0.034(4) 0.029(4) 0.023(3) 0.011(3) 0.013(3) 0.014(3)
N41 0.040(3) 0.022(3) 0.020(3) 0.013(2) 0.015(2) 0.015(2)
C42 0.039(4) 0.027(4) 0.023(3) 0.015(3) 0.016(3) 0.016(3)
C43 0.052(5) 0.031(4) 0.040(4) 0.017(3) 0.030(4) 0.020(4)
C44 0.047(5) 0.032(4) 0.056(5) 0.018(4) 0.033(4) 0.013(4)
C45 0.056(5) 0.029(4) 0.040(4) 0.017(3) 0.025(4) 0.016(4)
C46 0.041(4) 0.029(4) 0.022(3) 0.018(3) 0.016(3) 0.015(3)
N51 0.037(3) 0.025(3) 0.022(3) 0.006(2) 0.011(2) 0.015(3)
C52 0.044(4) 0.026(4) 0.017(3) 0.012(3) 0.014(3) 0.015(3)
N53 0.057(4) 0.024(3) 0.028(3) 0.015(2) 0.023(3) 0.020(3)
C54 0.062(5) 0.027(4) 0.020(3) 0.012(3) 0.016(3) 0.018(4)
C55 0.044(4) 0.026(4) 0.026(3) 0.008(3) 0.010(3) 0.019(3)
N56 0.042(4) 0.029(3) 0.034(3) 0.009(3) 0.013(3) 0.022(3)
C57 0.083(7) 0.022(4) 0.047(5) 0.014(4) 0.036(5) 0.023(4)
C58 0.168(16) 0.037(7) 0.28(2) 0.024(10) 0.181(18) 0.035(9)
C59 0.108(12) 0.030(7) 0.34(3) -0.007(11) 0.130(16) 0.028(7)
C60 0.052(6) 0.041(5) 0.058(6) -0.002(4) 0.017(5) 0.029(4)
C171 0.026(4) 0.022(3) 0.029(3) 0.006(3) 0.008(3) 0.010(3)
C172 0.079(7) 0.034(5) 0.058(6) 0.012(4) 0.041(5) 0.027(5)
C201 0.172(13) 0.041(6) 0.078(8) 0.029(6) 0.087(9) 0.034(7)
C202 0.089(9) 0.066(8) 0.120(11) -0.025(7) 0.077(8) -0.038(7)
C571 0.167(13) 0.039(6) 0.064(7) 0.039(5) 0.046(8) 0.034(7)
C572 0.159(13) 0.023(5) 0.059(7) 0.007(5) -0.010(7) 0.005(6)
C601 0.063(9) 0.157(15) 0.128(13) -0.029(11) -0.015(8) 0.080(10)
C602 0.110(12) 0.173(16) 0.118(12) 0.048(11) 0.087(10) 0.092(11)
O100 0.086(5) 0.084(5) 0.061(4) 0.017(4) 0.027(4) 0.064(5)
O101 0.092(6) 0.091(6) 0.101(6) 0.045(5) 0.046(5) 0.054(5)

_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
Y1 O1 2.331(5) . ?
Y1 O2 2.356(4) . ?
Y1 O4 2.378(5) . ?
Y1 O3 2.381(5) . ?
Y1 N31 2.504(5) . ?
Y1 N21 2.518(5) . ?
Y1 N41 2.535(6) . ?
Y1 N51 2.584(6) . ?
Y1 N11 2.614(6) . ?
Cl6 O64 1.411(7) . ?
Cl6 O63 1.431(7) . ?
Cl6 O62 1.436(6) . ?
Cl6 O61 1.445(6) . ?
Cl7 O72 1.413(6) . ?
Cl7 O74 1.426(7) . ?
Cl7 O71 1.430(6) . ?
Cl7 O73 1.431(7) . ?
N11 C16 1.328(9) . ?
N11 N12 1.348(7) . ?
N12 C13 1.326(10) . ?
C13 C14 1.415(10) . ?
C13 C17 1.518(10) . ?
C14 N15 1.340(9) . ?
C14 C20 1.516(12) . ?
N15 C16 1.342(10) . ?
C16 C171 1.483(9) . ?
C17 C22 1.524(12) . ?
C17 C172 1.531(12) . ?
C17 C18 1.559(11) . ?
C18 C19 1.497(13) . ?
C19 C20 1.539(12) . ?
C20 C201 1.524(15) . ?
C20 C202 1.539(16) . ?
N21 C26 1.352(8) . ?
N21 C171 1.367(9) . ?
C23 C171 1.375(10) . ?
C23 C24 1.396(10) . ?
C24 C25 1.385(12) . ?
C25 C26 1.406(10) . ?
C26 C32 1.479(11) . ?
N31 C32 1.353(8) . ?
N31 C36 1.353(9) . ?
C32 C33 1.405(9) . ?
C33 C34 1.377(11) . ?
C34 C35 1.368(11) . ?
C35 C36 1.416(10) . ?
C36 C42 1.479(10) . ?
N41 C42 1.356(8) . ?
N41 C46 1.363(9) . ?
C42 C43 1.398(10) . ?
C43 C44 1.373(11) . ?
C44 C45 1.396(11) . ?
C45 C46 1.388(11) . ?
C46 C52 1.475(10) . ?
N51 N56 1.352(8) . ?
N51 C52 1.354(9) . ?
C52 N53 1.334(9) . ?
N53 C54 1.332(10) . ?
C54 C55 1.406(11) . ?
C54 C57 1.522(11) . ?
C55 N56 1.328(9) . ?
C55 C60 1.533(11) . ?
C57 C58 1.505(15) . ?
C57 C572 1.510(15) . ?
C57 C571 1.526(13) . ?
C58 C59 1.238(17) . ?
C59 C60 1.487(15) . ?
C60 C601 1.508(15) . ?
C60 C602 1.519(18) . ?
Cl91 O92 1.435(12) . ?
Cl91 O94 1.450(13) . ?
Cl91 O91 1.456(13) . ?
Cl91 O93 1.464(13) . ?
Cl92 O98 1.443(8) . ?
Cl92 O96 1.447(8) . ?
Cl92 O193 1.46(3) . ?
Cl92 O95 1.464(8) . ?
Cl92 O97 1.508(8) . ?
Cl92 Cl93 1.789(12) . ?
Cl92 O192 1.97(3) . ?
O96 Cl93 1.82(2) . ?
O98 O192 0.64(4) . ?
O98 Cl93 1.57(2) . ?
Cl93 O193 1.399(15) . ?
Cl93 O192 1.437(15) . ?
Cl93 O194 1.459(15) . ?
Cl93 O191 1.577(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 72.45(17) . . ?
O1 Y1 O4 145.2(2) . . ?
O2 Y1 O4 85.21(19) . . ?
O1 Y1 O3 140.38(17) . . ?
O2 Y1 O3 143.41(18) . . ?
O4 Y1 O3 71.0(2) . . ?
O1 Y1 N31 69.63(17) . . ?
O2 Y1 N31 137.64(18) . . ?
O4 Y1 N31 137.15(19) . . ?
O3 Y1 N31 70.75(17) . . ?
O1 Y1 N21 80.24(17) . . ?
O2 Y1 N21 125.97(18) . . ?
O4 Y1 N21 92.5(2) . . ?
O3 Y1 N21 83.6(2) . . ?
N31 Y1 N21 64.63(18) . . ?
O1 Y1 N41 81.12(18) . . ?
O2 Y1 N41 92.31(18) . . ?
O4 Y1 N41 127.2(2) . . ?
O3 Y1 N41 81.2(2) . . ?
N31 Y1 N41 64.01(18) . . ?
N21 Y1 N41 128.62(17) . . ?
O1 Y1 N51 121.63(18) . . ?
O2 Y1 N51 66.45(17) . . ?
O4 Y1 N51 69.3(2) . . ?
O3 Y1 N51 79.04(18) . . ?
N31 Y1 N51 120.61(18) . . ?
N21 Y1 N51 158.12(19) . . ?
N41 Y1 N51 61.67(18) . . ?
O1 Y1 N11 79.78(18) . . ?
O2 Y1 N11 67.56(17) . . ?
O4 Y1 N11 67.0(2) . . ?
O3 Y1 N11 123.1(2) . . ?
N31 Y1 N11 121.85(18) . . ?
N21 Y1 N11 62.21(17) . . ?
N41 Y1 N11 155.64(18) . . ?
N51 Y1 N11 117.53(18) . . ?
O64 Cl6 O63 110.2(5) . . ?
O64 Cl6 O62 109.9(5) . . ?
O63 Cl6 O62 108.6(5) . . ?
O64 Cl6 O61 110.5(5) . . ?
O63 Cl6 O61 109.8(4) . . ?
O62 Cl6 O61 107.7(3) . . ?
O72 Cl7 O74 109.2(4) . . ?
O72 Cl7 O71 111.2(4) . . ?
O74 Cl7 O71 109.7(5) . . ?
O72 Cl7 O73 109.8(4) . . ?
O74 Cl7 O73 110.2(5) . . ?
O71 Cl7 O73 106.7(4) . . ?
C16 N11 N12 118.0(6) . . ?
C16 N11 Y1 120.0(4) . . ?
N12 N11 Y1 121.0(4) . . ?
C13 N12 N11 120.1(6) . . ?
N12 C13 C14 120.0(6) . . ?
N12 C13 C17 115.9(6) . . ?
C14 C13 C17 124.1(7) . . ?
N15 C14 C13 119.6(7) . . ?
N15 C14 C20 116.5(7) . . ?
C13 C14 C20 123.9(7) . . ?
C14 N15 C16 116.4(6) . . ?
N11 C16 N15 125.5(6) . . ?
N11 C16 C171 116.6(6) . . ?
N15 C16 C171 117.8(6) . . ?
C13 C17 C22 108.8(6) . . ?
C13 C17 C172 110.3(7) . . ?
C22 C17 C172 109.8(7) . . ?
C13 C17 C18 107.5(6) . . ?
C22 C17 C18 111.1(7) . . ?
C172 C17 C18 109.2(7) . . ?
C19 C18 C17 112.0(7) . . ?
C18 C19 C20 113.2(9) . . ?
C14 C20 C201 108.7(7) . . ?
C14 C20 C202 109.0(10) . . ?
C201 C20 C202 109.1(10) . . ?
C14 C20 C19 108.9(7) . . ?
C201 C20 C19 110.6(10) . . ?
C202 C20 C19 110.4(8) . . ?
C26 N21 C171 118.4(6) . . ?
C26 N21 Y1 118.6(5) . . ?
C171 N21 Y1 121.9(4) . . ?
C171 C23 C24 117.9(7) . . ?
C25 C24 C23 119.5(7) . . ?
C24 C25 C26 119.7(7) . . ?
N21 C26 C25 120.7(7) . . ?
N21 C26 C32 115.9(6) . . ?
C25 C26 C32 123.2(6) . . ?
C32 N31 C36 118.0(6) . . ?
C32 N31 Y1 120.6(4) . . ?
C36 N31 Y1 121.2(4) . . ?
N31 C32 C33 122.4(7) . . ?
N31 C32 C26 116.1(6) . . ?
C33 C32 C26 121.4(6) . . ?
C34 C33 C32 118.6(7) . . ?
C35 C34 C33 120.3(7) . . ?
C34 C35 C36 118.7(7) . . ?
N31 C36 C35 122.0(7) . . ?
N31 C36 C42 116.3(6) . . ?
C35 C36 C42 121.6(7) . . ?
C42 N41 C46 118.2(6) . . ?
C42 N41 Y1 119.2(4) . . ?
C46 N41 Y1 121.1(4) . . ?
N41 C42 C43 120.8(6) . . ?
N41 C42 C36 115.5(6) . . ?
C43 C42 C36 123.7(6) . . ?
C44 C43 C42 120.5(7) . . ?
C43 C44 C45 119.0(7) . . ?
C46 C45 C44 118.2(7) . . ?
N41 C46 C45 122.8(7) . . ?
N41 C46 C52 115.7(6) . . ?
C45 C46 C52 121.5(7) . . ?
N56 N51 C52 117.2(6) . . ?
N56 N51 Y1 119.6(4) . . ?
C52 N51 Y1 120.8(4) . . ?
N53 C52 N51 125.7(6) . . ?
N53 C52 C46 119.9(7) . . ?
N51 C52 C46 114.3(6) . . ?
C54 N53 C52 116.4(7) . . ?
N53 C54 C55 120.0(7) . . ?
N53 C54 C57 117.2(7) . . ?
C55 C54 C57 122.8(7) . . ?
N56 C55 C54 120.8(7) . . ?
N56 C55 C60 115.6(7) . . ?
C54 C55 C60 123.6(7) . . ?
C55 N56 N51 119.7(7) . . ?
C58 C57 C572 109.0(12) . . ?
C58 C57 C54 109.4(8) . . ?
C572 C57 C54 108.5(7) . . ?
C58 C57 C571 111.6(11) . . ?
C572 C57 C571 109.4(10) . . ?
C54 C57 C571 108.9(7) . . ?
C59 C58 C57 126.1(11) . . ?
C58 C59 C60 129.1(11) . . ?
C59 C60 C601 112.4(13) . . ?
C59 C60 C602 112.2(13) . . ?
C601 C60 C602 106.3(12) . . ?
C59 C60 C55 108.0(9) . . ?
C601 C60 C55 108.7(8) . . ?
C602 C60 C55 109.2(8) . . ?
N21 C171 C23 123.4(6) . . ?
N21 C171 C16 114.6(6) . . ?
C23 C171 C16 121.9(7) . . ?
O92 Cl91 O94 113.0(11) . . ?
O92 Cl91 O91 109.6(10) . . ?
O94 Cl91 O91 108.7(11) . . ?
O92 Cl91 O93 109.1(10) . . ?
O94 Cl91 O93 105.6(11) . . ?
O91 Cl91 O93 110.7(11) . . ?
O98 Cl92 O96 111.5(8) . . ?
O98 Cl92 O193 98.8(13) . . ?
O96 Cl92 O193 18.0(12) . . ?
O98 Cl92 O95 111.5(8) . . ?
O96 Cl92 O95 110.7(8) . . ?
O193 Cl92 O95 105.9(19) . . ?
O98 Cl92 O97 109.1(7) . . ?
O96 Cl92 O97 108.3(8) . . ?
O193 Cl92 O97 125.7(12) . . ?
O95 Cl92 O97 105.5(7) . . ?
O98 Cl92 Cl93 56.8(8) . . ?
O96 Cl92 Cl93 67.4(10) . . ?
O193 Cl92 Cl93 49.8(7) . . ?
O95 Cl92 Cl93 96.1(10) . . ?
O97 Cl92 Cl93 157.8(8) . . ?
O98 Cl92 O192 12.3(9) . . ?
O96 Cl92 O192 101.8(12) . . ?
O193 Cl92 O192 87.8(11) . . ?
O95 Cl92 O192 110.0(15) . . ?
O97 Cl92 O192 120.4(10) . . ?
Cl93 Cl92 O192 44.6(6) . . ?
Cl92 O96 Cl93 65.3(8) . . ?
O192 O98 Cl92 139(3) . . ?
O192 O98 Cl93 66(2) . . ?
Cl92 O98 Cl93 72.8(8) . . ?
O193 Cl93 O192 116.4(15) . . ?
O193 Cl93 O194 111.4(14) . . ?
O192 Cl93 O194 110.2(14) . . ?
O193 Cl93 O98 95.9(17) . . ?
O192 Cl93 O98 24.2(14) . . ?
O194 Cl93 O98 109.7(14) . . ?
O193 Cl93 O191 107.9(13) . . ?
O192 Cl93 O191 104.8(13) . . ?
O194 Cl93 O191 105.4(11) . . ?
O98 Cl93 O191 126.0(10) . . ?
O193 Cl93 Cl92 52.9(14) . . ?
O192 Cl93 Cl92 74.6(15) . . ?
O194 Cl93 Cl92 99.5(11) . . ?
O98 Cl93 Cl92 50.4(5) . . ?
O191 Cl93 Cl92 153.4(9) . . ?
O193 Cl93 O96 6.5(16) . . ?
O192 Cl93 O96 110.1(18) . . ?
O194 Cl93 O96 113.9(16) . . ?
O98 Cl93 O96 89.5(8) . . ?
O191 Cl93 O96 112.0(10) . . ?
Cl92 Cl93 O96 47.3(5) . . ?
O98 O192 Cl93 89(3) . . ?
O98 O192 Cl92 29(2) . . ?
Cl93 O192 Cl92 60.9(11) . . ?
Cl93 O193 Cl92 77.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Y1 N11 C16 -99.0(5) . . . . ?
O2 Y1 N11 C16 -174.1(6) . . . . ?
O4 Y1 N11 C16 91.5(5) . . . . ?
O3 Y1 N11 C16 45.8(6) . . . . ?
N31 Y1 N11 C16 -40.9(6) . . . . ?
N21 Y1 N11 C16 -14.7(5) . . . . ?
N41 Y1 N11 C16 -137.9(5) . . . . ?
N51 Y1 N11 C16 140.6(5) . . . . ?
O1 Y1 N11 N12 92.9(5) . . . . ?
O2 Y1 N11 N12 17.8(5) . . . . ?
O4 Y1 N11 N12 -76.7(5) . . . . ?
O3 Y1 N11 N12 -122.4(5) . . . . ?
N31 Y1 N11 N12 151.0(5) . . . . ?
N21 Y1 N11 N12 177.2(6) . . . . ?
N41 Y1 N11 N12 54.0(7) . . . . ?
N51 Y1 N11 N12 -27.6(6) . . . . ?
C16 N11 N12 C13 2.6(10) . . . . ?
Y1 N11 N12 C13 170.9(5) . . . . ?
N11 N12 C13 C14 4.0(11) . . . . ?
N11 N12 C13 C17 -177.4(6) . . . . ?
N12 C13 C14 N15 -7.9(12) . . . . ?
C17 C13 C14 N15 173.6(7) . . . . ?
N12 C13 C14 C20 172.2(9) . . . . ?
C17 C13 C14 C20 -6.3(13) . . . . ?
C13 C14 N15 C16 4.8(11) . . . . ?
C20 C14 N15 C16 -175.3(8) . . . . ?
N12 N11 C16 N15 -5.9(11) . . . . ?
Y1 N11 C16 N15 -174.4(6) . . . . ?
N12 N11 C16 C171 178.0(6) . . . . ?
Y1 N11 C16 C171 9.5(8) . . . . ?
C14 N15 C16 N11 2.0(11) . . . . ?
C14 N15 C16 C171 178.1(7) . . . . ?
N12 C13 C17 C22 -71.7(9) . . . . ?
C14 C13 C17 C22 106.9(9) . . . . ?
N12 C13 C17 C172 48.8(10) . . . . ?
C14 C13 C17 C172 -132.6(9) . . . . ?
N12 C13 C17 C18 167.8(7) . . . . ?
C14 C13 C17 C18 -13.6(11) . . . . ?
C13 C17 C18 C19 48.0(10) . . . . ?
C22 C17 C18 C19 -71.0(10) . . . . ?
C172 C17 C18 C19 167.7(8) . . . . ?
C17 C18 C19 C20 -66.6(11) . . . . ?
N15 C14 C20 C201 51.9(12) . . . . ?
C13 C14 C20 C201 -128.2(10) . . . . ?
N15 C14 C20 C202 -66.9(10) . . . . ?
C13 C14 C20 C202 113.0(10) . . . . ?
N15 C14 C20 C19 172.5(8) . . . . ?
C13 C14 C20 C19 -7.6(13) . . . . ?
C18 C19 C20 C14 42.7(12) . . . . ?
C18 C19 C20 C201 162.1(9) . . . . ?
C18 C19 C20 C202 -77.0(11) . . . . ?
O1 Y1 N21 C26 -89.4(5) . . . . ?
O2 Y1 N21 C26 -149.2(4) . . . . ?
O4 Y1 N21 C26 124.9(5) . . . . ?
O3 Y1 N21 C26 54.3(5) . . . . ?
N31 Y1 N21 C26 -17.4(5) . . . . ?
N41 Y1 N21 C26 -19.1(6) . . . . ?
N51 Y1 N21 C26 92.0(7) . . . . ?
N11 Y1 N21 C26 -172.9(5) . . . . ?
O1 Y1 N21 C171 103.3(5) . . . . ?
O2 Y1 N21 C171 43.5(6) . . . . ?
O4 Y1 N21 C171 -42.4(5) . . . . ?
O3 Y1 N21 C171 -113.0(5) . . . . ?
N31 Y1 N21 C171 175.3(5) . . . . ?
N41 Y1 N21 C171 173.5(5) . . . . ?
N51 Y1 N21 C171 -75.4(7) . . . . ?
N11 Y1 N21 C171 19.8(5) . . . . ?
C171 C23 C24 C25 4.6(11) . . . . ?
C23 C24 C25 C26 -3.7(11) . . . . ?
C171 N21 C26 C25 7.5(10) . . . . ?
Y1 N21 C26 C25 -160.3(5) . . . . ?
C171 N21 C26 C32 -168.0(6) . . . . ?
Y1 N21 C26 C32 24.2(8) . . . . ?
C24 C25 C26 N21 -2.5(11) . . . . ?
C24 C25 C26 C32 172.6(7) . . . . ?
O1 Y1 N31 C32 97.4(5) . . . . ?
O2 Y1 N31 C32 125.2(5) . . . . ?
O4 Y1 N31 C32 -55.2(6) . . . . ?
O3 Y1 N31 C32 -83.3(5) . . . . ?
N21 Y1 N31 C32 8.8(4) . . . . ?
N41 Y1 N31 C32 -172.7(5) . . . . ?
N51 Y1 N31 C32 -147.1(4) . . . . ?
N11 Y1 N31 C32 34.4(5) . . . . ?
O1 Y1 N31 C36 -78.5(5) . . . . ?
O2 Y1 N31 C36 -50.7(6) . . . . ?
O4 Y1 N31 C36 129.0(5) . . . . ?
O3 Y1 N31 C36 100.9(5) . . . . ?
N21 Y1 N31 C36 -167.1(5) . . . . ?
N41 Y1 N31 C36 11.4(5) . . . . ?
N51 Y1 N31 C36 37.0(6) . . . . ?
N11 Y1 N31 C36 -141.5(5) . . . . ?
C36 N31 C32 C33 0.1(10) . . . . ?
Y1 N31 C32 C33 -175.9(5) . . . . ?
C36 N31 C32 C26 175.5(6) . . . . ?
Y1 N31 C32 C26 -0.5(8) . . . . ?
N21 C26 C32 N31 -15.6(9) . . . . ?
C25 C26 C32 N31 169.1(6) . . . . ?
N21 C26 C32 C33 159.9(6) . . . . ?
C25 C26 C32 C33 -15.4(11) . . . . ?
N31 C32 C33 C34 -0.4(11) . . . . ?
C26 C32 C33 C34 -175.6(7) . . . . ?
C32 C33 C34 C35 0.2(12) . . . . ?
C33 C34 C35 C36 0.3(12) . . . . ?
C32 N31 C36 C35 0.5(10) . . . . ?
Y1 N31 C36 C35 176.4(5) . . . . ?
C32 N31 C36 C42 178.5(6) . . . . ?
Y1 N31 C36 C42 -5.5(8) . . . . ?
C34 C35 C36 N31 -0.6(11) . . . . ?
C34 C35 C36 C42 -178.6(7) . . . . ?
O1 Y1 N41 C42 54.4(5) . . . . ?
O2 Y1 N41 C42 126.2(5) . . . . ?
O4 Y1 N41 C42 -148.0(5) . . . . ?
O3 Y1 N41 C42 -90.0(5) . . . . ?
N31 Y1 N41 C42 -17.2(5) . . . . ?
N21 Y1 N41 C42 -15.5(6) . . . . ?
N51 Y1 N41 C42 -172.2(5) . . . . ?
N11 Y1 N41 C42 93.1(6) . . . . ?
O1 Y1 N41 C46 -111.8(5) . . . . ?
O2 Y1 N41 C46 -40.0(5) . . . . ?
O4 Y1 N41 C46 45.8(6) . . . . ?
O3 Y1 N41 C46 103.8(5) . . . . ?
N31 Y1 N41 C46 176.6(5) . . . . ?
N21 Y1 N41 C46 178.4(4) . . . . ?
N51 Y1 N41 C46 21.6(5) . . . . ?
N11 Y1 N41 C46 -73.1(7) . . . . ?
C46 N41 C42 C43 6.2(10) . . . . ?
Y1 N41 C42 C43 -160.4(5) . . . . ?
C46 N41 C42 C36 -172.0(6) . . . . ?
Y1 N41 C42 C36 21.4(7) . . . . ?
N31 C36 C42 N41 -10.5(9) . . . . ?
C35 C36 C42 N41 167.6(7) . . . . ?
N31 C36 C42 C43 171.4(7) . . . . ?
C35 C36 C42 C43 -10.5(11) . . . . ?
N41 C42 C43 C44 -1.6(11) . . . . ?
C36 C42 C43 C44 176.4(7) . . . . ?
C42 C43 C44 C45 -2.0(12) . . . . ?
C43 C44 C45 C46 0.9(12) . . . . ?
C42 N41 C46 C45 -7.4(10) . . . . ?
Y1 N41 C46 C45 158.9(5) . . . . ?
C42 N41 C46 C52 172.1(6) . . . . ?
Y1 N41 C46 C52 -21.6(7) . . . . ?
C44 C45 C46 N41 3.9(11) . . . . ?
C44 C45 C46 C52 -175.6(7) . . . . ?
O1 Y1 N51 N56 -125.0(5) . . . . ?
O2 Y1 N51 N56 -75.9(5) . . . . ?
O4 Y1 N51 N56 18.0(5) . . . . ?
O3 Y1 N51 N56 91.7(5) . . . . ?
N31 Y1 N51 N56 151.4(4) . . . . ?
N21 Y1 N51 N56 53.5(7) . . . . ?
N41 Y1 N51 N56 177.6(5) . . . . ?
N11 Y1 N51 N56 -30.0(5) . . . . ?
O1 Y1 N51 C52 36.8(5) . . . . ?
O2 Y1 N51 C52 85.9(5) . . . . ?
O4 Y1 N51 C52 179.7(5) . . . . ?
O3 Y1 N51 C52 -106.6(5) . . . . ?
N31 Y1 N51 C52 -46.9(5) . . . . ?
N21 Y1 N51 C52 -144.8(5) . . . . ?
N41 Y1 N51 C52 -20.7(4) . . . . ?
N11 Y1 N51 C52 131.7(5) . . . . ?
N56 N51 C52 N53 1.4(10) . . . . ?
Y1 N51 C52 N53 -160.7(5) . . . . ?
N56 N51 C52 C46 -179.5(6) . . . . ?
Y1 N51 C52 C46 18.4(7) . . . . ?
N41 C46 C52 N53 -179.1(6) . . . . ?
C45 C46 C52 N53 0.4(10) . . . . ?
N41 C46 C52 N51 1.7(8) . . . . ?
C45 C46 C52 N51 -178.8(6) . . . . ?
N51 C52 N53 C54 1.0(10) . . . . ?
C46 C52 N53 C54 -178.1(6) . . . . ?
C52 N53 C54 C55 -3.1(10) . . . . ?
C52 N53 C54 C57 176.7(6) . . . . ?
N53 C54 C55 N56 3.0(11) . . . . ?
C57 C54 C55 N56 -176.8(7) . . . . ?
N53 C54 C55 C60 -178.0(7) . . . . ?
C57 C54 C55 C60 2.2(12) . . . . ?
C54 C55 N56 N51 -0.5(10) . . . . ?
C60 C55 N56 N51 -179.6(7) . . . . ?
C52 N51 N56 C55 -1.6(9) . . . . ?
Y1 N51 N56 C55 160.8(5) . . . . ?
N53 C54 C57 C58 -178.1(12) . . . . ?
C55 C54 C57 C58 1.7(14) . . . . ?
N53 C54 C57 C572 -59.3(10) . . . . ?
C55 C54 C57 C572 120.5(10) . . . . ?
N53 C54 C57 C571 59.7(11) . . . . ?
C55 C54 C57 C571 -120.5(9) . . . . ?
C572 C57 C58 C59 -128(3) . . . . ?
C54 C57 C58 C59 -10(3) . . . . ?
C571 C57 C58 C59 111(3) . . . . ?
C57 C58 C59 C60 14(4) . . . . ?
C58 C59 C60 C601 -128(3) . . . . ?
C58 C59 C60 C602 112(3) . . . . ?
C58 C59 C60 C55 -8(3) . . . . ?
N56 C55 C60 C59 179.1(12) . . . . ?
C54 C55 C60 C59 0.0(15) . . . . ?
N56 C55 C60 C601 -58.7(13) . . . . ?
C54 C55 C60 C601 122.2(12) . . . . ?
N56 C55 C60 C602 56.8(11) . . . . ?
C54 C55 C60 C602 -122.3(11) . . . . ?
C26 N21 C171 C23 -6.5(10) . . . . ?
Y1 N21 C171 C23 160.8(5) . . . . ?
C26 N21 C171 C16 169.5(6) . . . . ?
Y1 N21 C171 C16 -23.2(8) . . . . ?
C24 C23 C171 N21 0.4(11) . . . . ?
C24 C23 C171 C16 -175.3(7) . . . . ?
N11 C16 C171 N21 8.1(9) . . . . ?
N15 C16 C171 N21 -168.4(6) . . . . ?
N11 C16 C171 C23 -175.9(7) . . . . ?
N15 C16 C171 C23 7.7(10) . . . . ?
O98 Cl92 O96 Cl93 -36.7(12) . . . . ?
O193 Cl92 O96 Cl93 10(6) . . . . ?
O95 Cl92 O96 Cl93 88.0(11) . . . . ?
O97 Cl92 O96 Cl93 -156.7(9) . . . . ?
O192 Cl92 O96 Cl93 -28.9(12) . . . . ?
O96 Cl92 O98 O192 39(7) . . . . ?
O193 Cl92 O98 O192 26(7) . . . . ?
O95 Cl92 O98 O192 -85(7) . . . . ?
O97 Cl92 O98 O192 159(7) . . . . ?
Cl93 Cl92 O98 O192 -2(6) . . . . ?
O96 Cl92 O98 Cl93 41.3(13) . . . . ?
O193 Cl92 O98 Cl93 28.0(15) . . . . ?
O95 Cl92 O98 Cl93 -83.1(12) . . . . ?
O97 Cl92 O98 Cl93 160.8(9) . . . . ?
O192 Cl92 O98 Cl93 2(6) . . . . ?
O192 O98 Cl93 O193 149(4) . . . . ?
Cl92 O98 Cl93 O193 -29.2(16) . . . . ?
Cl92 O98 Cl93 O192 -178(5) . . . . ?
O192 O98 Cl93 O194 -96(4) . . . . ?
Cl92 O98 Cl93 O194 86.1(14) . . . . ?
O192 O98 Cl93 O191 32(5) . . . . ?
Cl92 O98 Cl93 O191 -146.4(12) . . . . ?
O192 O98 Cl93 Cl92 178(5) . . . . ?
O192 O98 Cl93 O96 149(4) . . . . ?
Cl92 O98 Cl93 O96 -29.2(8) . . . . ?
O98 Cl92 Cl93 O193 143(2) . . . . ?
O96 Cl92 Cl93 O193 4(2) . . . . ?
O95 Cl92 Cl93 O193 -106(2) . . . . ?
O97 Cl92 Cl93 O193 87(3) . . . . ?
O192 Cl92 Cl93 O193 142(2) . . . . ?
O98 Cl92 Cl93 O192 0.7(19) . . . . ?
O96 Cl92 Cl93 O192 -138(2) . . . . ?
O193 Cl92 Cl93 O192 -142(2) . . . . ?
O95 Cl92 Cl93 O192 112.4(19) . . . . ?
O97 Cl92 Cl93 O192 -55(3) . . . . ?
O98 Cl92 Cl93 O194 -107.8(16) . . . . ?
O96 Cl92 Cl93 O194 113.9(17) . . . . ?
O193 Cl92 Cl93 O194 109.7(18) . . . . ?
O95 Cl92 Cl93 O194 3.9(16) . . . . ?
O97 Cl92 Cl93 O194 -163(2) . . . . ?
O192 Cl92 Cl93 O194 -108.5(14) . . . . ?
O96 Cl92 Cl93 O98 -138.3(13) . . . . ?
O193 Cl92 Cl93 O98 -143(2) . . . . ?
O95 Cl92 Cl93 O98 111.7(10) . . . . ?
O97 Cl92 Cl93 O98 -55(2) . . . . ?
O192 Cl92 Cl93 O98 -0.7(19) . . . . ?
O98 Cl92 Cl93 O191 93(2) . . . . ?
O96 Cl92 Cl93 O191 -45(2) . . . . ?
O193 Cl92 Cl93 O191 -50(3) . . . . ?
O95 Cl92 Cl93 O191 -155(2) . . . . ?
O97 Cl92 Cl93 O191 38(3) . . . . ?
O192 Cl92 Cl93 O191 92(2) . . . . ?
O98 Cl92 Cl93 O96 138.3(13) . . . . ?
O193 Cl92 Cl93 O96 -4(2) . . . . ?
O95 Cl92 Cl93 O96 -109.9(9) . . . . ?
O97 Cl92 Cl93 O96 83(2) . . . . ?
O192 Cl92 Cl93 O96 138(2) . . . . ?
Cl92 O96 Cl93 O193 -149(16) . . . . ?
Cl92 O96 Cl93 O192 43.7(18) . . . . ?
Cl92 O96 Cl93 O194 -80.6(14) . . . . ?
Cl92 O96 Cl93 O98 30.8(9) . . . . ?
Cl92 O96 Cl93 O191 159.9(10) . . . . ?
Cl92 O98 O192 Cl93 2(7) . . . . ?
Cl93 O98 O192 Cl92 -2(7) . . . . ?
O193 Cl93 O192 O98 -35(5) . . . . ?
O194 Cl93 O192 O98 93(4) . . . . ?
O191 Cl93 O192 O98 -154(4) . . . . ?
Cl92 Cl93 O192 O98 -1(4) . . . . ?
O96 Cl93 O192 O98 -33(5) . . . . ?
O193 Cl93 O192 Cl92 -33.4(18) . . . . ?
O194 Cl93 O192 Cl92 94.7(14) . . . . ?
O98 Cl93 O192 Cl92 1(4) . . . . ?
O191 Cl93 O192 Cl92 -152.4(10) . . . . ?
O96 Cl93 O192 Cl92 -31.8(12) . . . . ?
O96 Cl92 O192 O98 -143(7) . . . . ?
O193 Cl92 O192 O98 -155(7) . . . . ?
O95 Cl92 O192 O98 99(7) . . . . ?
O97 Cl92 O192 O98 -24(7) . . . . ?
Cl93 Cl92 O192 O98 177(8) . . . . ?
O98 Cl92 O192 Cl93 -177(8) . . . . ?
O96 Cl92 O192 Cl93 39.4(17) . . . . ?
O193 Cl92 O192 Cl93 28.2(15) . . . . ?
O95 Cl92 O192 Cl93 -78.0(16) . . . . ?
O97 Cl92 O192 Cl93 159.1(11) . . . . ?
O192 Cl93 O193 Cl92 42(2) . . . . ?
O194 Cl93 O193 Cl92 -85.8(18) . . . . ?
O98 Cl93 O193 Cl92 28.1(15) . . . . ?
O191 Cl93 O193 Cl92 159.0(12) . . . . ?
O96 Cl93 O193 Cl92 28(15) . . . . ?
O98 Cl92 O193 Cl93 -31.0(17) . . . . ?
O96 Cl92 O193 Cl93 -167(7) . . . . ?
O95 Cl92 O193 Cl93 84.4(16) . . . . ?
O97 Cl92 O193 Cl93 -152.3(10) . . . . ?
O192 Cl92 O193 Cl93 -25.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.927
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.145

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END