# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_b13047

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H67 Cl3 N8 O13 Tm'
_chemical_formula_weight         1191.34

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'
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'
Tm Tm -0.3139 5.2483 '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                   10.948(3)
_cell_length_b                   14.438(3)
_cell_length_c                   17.436(5)
_cell_angle_alpha                77.345(10)
_cell_angle_beta                 78.428(9)
_cell_angle_gamma                85.152(10)
_cell_volume                     2632.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9059
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.05
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1222
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110
_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  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87264
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         36.42
_reflns_number_total             22979
_reflns_number_gt                19416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    XS
_computing_structure_refinement  XL
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py

_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^)+(0.0487P)^2^+5.4338P] 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         22979
_refine_ls_number_parameters     718
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.483899(10) 0.272242(8) 0.765302(7) 0.01123(3) Uani 1 1 d . . .
O1 O 0.46451(18) 0.34826(13) 0.63785(11) 0.0136(3) Uani 1 1 d . . .
O2 O 0.2772(2) 0.24488(18) 0.34134(15) 0.0276(5) Uani 1 1 d . . .
O3 O 0.27916(19) 0.26697(14) 0.76654(12) 0.0161(4) Uani 1 1 d . . .
O4 O -0.0152(3) 0.07494(19) 0.5792(2) 0.0359(6) Uani 1 1 d . . .
O5 O 0.4438(2) 0.11373(14) 0.81724(13) 0.0200(4) Uani 1 1 d . . .
O6 O 0.2612(3) -0.2793(2) 0.75602(18) 0.0414(7) Uani 1 1 d . . .
O7 O 0.63110(19) 0.19473(14) 0.68841(12) 0.0154(4) Uani 1 1 d . . .
O8 O 0.6422(2) -0.08502(17) 0.44982(15) 0.0263(5) Uani 1 1 d . . .
N1 N 0.4499(2) 0.44877(16) 0.75018(14) 0.0132(4) Uani 1 1 d . . .
N2 N 0.3517(2) 0.30574(17) 0.89105(14) 0.0154(4) Uani 1 1 d . . .
N3 N 0.5973(2) 0.20279(18) 0.87484(15) 0.0190(5) Uani 1 1 d . . .
N4 N 0.6922(2) 0.34499(17) 0.73248(14) 0.0156(4) Uani 1 1 d . . .
N5 N 0.3289(2) 0.44586(17) 0.57074(15) 0.0171(4) Uani 1 1 d . . .
H5 H 0.2860 0.5004 0.5683 0.020 Uiso 1 1 d R . .
N6 N 0.1000(2) 0.19996(18) 0.83563(17) 0.0214(5) Uani 1 1 d . . .
H6 H 0.0472 0.1904 0.8814 0.026 Uiso 1 1 d R . .
N7 N 0.5417(3) -0.03219(19) 0.84747(17) 0.0272(6) Uani 1 1 d . . .
H7 H 0.6059 -0.0608 0.8674 0.033 Uiso 1 1 d R . .
N8 N 0.7407(2) 0.22949(17) 0.56086(14) 0.0164(4) Uani 1 1 d . . .
H8 H 0.7880 0.2716 0.5264 0.020 Uiso 1 1 d R . .
C1 C 0.3985(3) 0.4749(2) 0.82861(17) 0.0164(5) Uani 1 1 d . . .
H1A H 0.3603 0.5400 0.8195 0.020 Uiso 1 1 calc R . .
H1B H 0.4674 0.4746 0.8578 0.020 Uiso 1 1 calc R . .
C2 C 0.3015(3) 0.4066(2) 0.87922(17) 0.0164(5) Uani 1 1 d . . .
H2A H 0.2733 0.4240 0.9320 0.020 Uiso 1 1 calc R . .
H2B H 0.2282 0.4125 0.8529 0.020 Uiso 1 1 calc R . .
C3 C 0.4262(3) 0.2857(2) 0.95628(18) 0.0205(5) Uani 1 1 d . . .
H3A H 0.3687 0.2777 1.0087 0.025 Uiso 1 1 calc R . .
H3B H 0.4776 0.3407 0.9511 0.025 Uiso 1 1 calc R . .
C4 C 0.5112(3) 0.1968(2) 0.95402(18) 0.0234(6) Uani 1 1 d . . .
H4A H 0.5610 0.1881 0.9968 0.028 Uiso 1 1 calc R . .
H4B H 0.4594 0.1407 0.9647 0.028 Uiso 1 1 calc R . .
C5 C 0.7080(3) 0.2581(2) 0.87036(19) 0.0223(6) Uani 1 1 d . . .
H5A H 0.7656 0.2188 0.9027 0.027 Uiso 1 1 calc R . .
H5B H 0.6809 0.3151 0.8931 0.027 Uiso 1 1 calc R . .
C6 C 0.7761(3) 0.2882(2) 0.78470(19) 0.0213(6) Uani 1 1 d . . .
H6A H 0.8474 0.3266 0.7836 0.026 Uiso 1 1 calc R . .
H6B H 0.8095 0.2311 0.7635 0.026 Uiso 1 1 calc R . .
C7 C 0.6800(3) 0.4450(2) 0.74325(18) 0.0178(5) Uani 1 1 d . . .
H7A H 0.7568 0.4781 0.7146 0.021 Uiso 1 1 calc R . .
H7B H 0.6709 0.4455 0.8008 0.021 Uiso 1 1 calc R . .
C8 C 0.5684(3) 0.49760(19) 0.71193(18) 0.0165(5) Uani 1 1 d . . .
H8A H 0.5611 0.5628 0.7223 0.020 Uiso 1 1 calc R . .
H8B H 0.5818 0.5028 0.6533 0.020 Uiso 1 1 calc R . .
C9 C 0.3595(3) 0.47717(19) 0.69577(17) 0.0153(5) Uani 1 1 d . . .
H9A H 0.3649 0.5457 0.6714 0.018 Uiso 1 1 calc R . .
H9B H 0.2736 0.4656 0.7261 0.018 Uiso 1 1 calc R . .
C10 C 0.3894(2) 0.41937(18) 0.63097(16) 0.0136(4) Uani 1 1 d . . .
C11 C 0.3207(3) 0.3943(2) 0.51097(17) 0.0167(5) Uani 1 1 d . . .
C12 C 0.4138(3) 0.3299(2) 0.48479(18) 0.0193(5) Uani 1 1 d . . .
H12 H 0.4885 0.3192 0.5058 0.023 Uiso 1 1 calc R . .
C13 C 0.3956(3) 0.2817(2) 0.42784(18) 0.0200(5) Uani 1 1 d . . .
H13 H 0.4582 0.2375 0.4099 0.024 Uiso 1 1 calc R . .
C14 C 0.2862(3) 0.2974(2) 0.39640(18) 0.0197(5) Uani 1 1 d . . .
C15 C 0.1946(3) 0.3623(2) 0.42133(19) 0.0211(5) Uani 1 1 d . . .
H15 H 0.1206 0.3737 0.3995 0.025 Uiso 1 1 calc R . .
C16 C 0.2128(3) 0.4104(2) 0.47892(19) 0.0193(5) Uani 1 1 d . . .
H16 H 0.1503 0.4549 0.4965 0.023 Uiso 1 1 calc R . .
C17 C 0.1680(4) 0.2619(3) 0.3061(3) 0.0365(9) Uani 1 1 d . . .
H17A H 0.0940 0.2458 0.3478 0.055 Uiso 1 1 calc R . .
H17B H 0.1738 0.2224 0.2663 0.055 Uiso 1 1 calc R . .
H17C H 0.1614 0.3291 0.2801 0.055 Uiso 1 1 calc R . .
C18 C 0.2454(3) 0.2433(2) 0.90927(17) 0.0188(5) Uani 1 1 d . . .
H18A H 0.1748 0.2687 0.9451 0.023 Uiso 1 1 calc R . .
H18B H 0.2697 0.1789 0.9368 0.023 Uiso 1 1 calc R . .
C19 C 0.2066(3) 0.23864(19) 0.83168(18) 0.0170(5) Uani 1 1 d . . .
C20 C 0.0650(3) 0.1742(2) 0.7680(2) 0.0224(6) Uani 1 1 d . . .
C21 C 0.0861(3) 0.2314(2) 0.6931(2) 0.0222(6) Uani 1 1 d . . .
H21 H 0.1193 0.2921 0.6856 0.027 Uiso 1 1 calc R . .
C22 C 0.0592(3) 0.2015(2) 0.6279(2) 0.0256(6) Uani 1 1 d . . .
H22 H 0.0746 0.2411 0.5761 0.031 Uiso 1 1 calc R . .
C23 C 0.0091(3) 0.1119(2) 0.6398(3) 0.0290(7) Uani 1 1 d . . .
C24 C -0.0198(3) 0.0576(2) 0.7163(3) 0.0328(8) Uani 1 1 d . . .
H24 H -0.0598 -0.0007 0.7248 0.039 Uiso 1 1 calc R . .
C25 C 0.0089(3) 0.0870(2) 0.7809(2) 0.0271(7) Uani 1 1 d . . .
H25 H -0.0092 0.0486 0.8332 0.033 Uiso 1 1 calc R . .
C26 C 0.0264(4) 0.1246(3) 0.4998(3) 0.0367(9) Uani 1 1 d . . .
H26A H -0.0183 0.1866 0.4910 0.055 Uiso 1 1 calc R . .
H26B H 0.0103 0.0878 0.4621 0.055 Uiso 1 1 calc R . .
H26C H 0.1162 0.1339 0.4914 0.055 Uiso 1 1 calc R . .
C27 C 0.6363(3) 0.1044(2) 0.86506(19) 0.0238(6) Uani 1 1 d . . .
H27A H 0.6554 0.0657 0.9159 0.029 Uiso 1 1 calc R . .
H27B H 0.7124 0.1051 0.8233 0.029 Uiso 1 1 calc R . .
C28 C 0.5317(3) 0.0615(2) 0.84131(18) 0.0225(6) Uani 1 1 d . . .
C29 C 0.4631(4) -0.0904(2) 0.82483(19) 0.0277(7) Uani 1 1 d . . .
C30 C 0.3370(4) -0.0712(2) 0.8265(2) 0.0328(8) Uani 1 1 d . . .
H30 H 0.2987 -0.0151 0.8423 0.039 Uiso 1 1 calc R . .
C31 C 0.2652(4) -0.1334(2) 0.8052(2) 0.0337(8) Uani 1 1 d . . .
H31 H 0.1783 -0.1201 0.8072 0.040 Uiso 1 1 calc R . .
C32 C 0.3216(4) -0.2154(2) 0.7809(2) 0.0337(8) Uani 1 1 d . . .
C33 C 0.4478(5) -0.2350(3) 0.7806(3) 0.0434(10) Uani 1 1 d . . .
H33A H 0.4561 -0.2979 0.8161 0.052 Uiso 1 1 calc R . .
H33B H 0.4875 -0.2419 0.7258 0.052 Uiso 1 1 calc R . .
C34 C 0.5180(5) -0.1739(3) 0.8025(3) 0.0403(10) Uani 1 1 d . . .
H34 H 0.6042 -0.1885 0.8024 0.048 Uiso 1 1 calc R . .
C35 C 0.1323(5) -0.2621(3) 0.7562(3) 0.0490(12) Uani 1 1 d . . .
H35A H 0.0876 -0.2636 0.8111 0.074 Uiso 1 1 calc R . .
H35B H 0.1014 -0.3111 0.7349 0.074 Uiso 1 1 calc R . .
H35C H 0.1183 -0.1995 0.7229 0.074 Uiso 1 1 calc R . .
C36 C 0.7433(3) 0.3395(2) 0.64828(17) 0.0174(5) Uani 1 1 d . . .
H36A H 0.8355 0.3400 0.6382 0.021 Uiso 1 1 calc R . .
H36B H 0.7120 0.3950 0.6119 0.021 Uiso 1 1 calc R . .
C37 C 0.7025(2) 0.24780(19) 0.63263(17) 0.0146(5) Uani 1 1 d . . .
C38 C 0.7097(3) 0.1487(2) 0.53386(17) 0.0157(5) Uani 1 1 d . . .
C39 C 0.6915(3) 0.0599(2) 0.58475(18) 0.0183(5) Uani 1 1 d . . .
H39 H 0.6952 0.0518 0.6398 0.022 Uiso 1 1 calc R . .
C40 C 0.6679(3) -0.0161(2) 0.55430(18) 0.0197(5) Uani 1 1 d . . .
H40 H 0.6543 -0.0766 0.5889 0.024 Uiso 1 1 calc R . .
C41 C 0.6639(3) -0.0049(2) 0.47297(18) 0.0187(5) Uani 1 1 d . . .
C42 C 0.6829(3) 0.0836(2) 0.42218(18) 0.0206(5) Uani 1 1 d . . .
H42 H 0.6806 0.0917 0.3669 0.025 Uiso 1 1 calc R . .
C43 C 0.7055(3) 0.1604(2) 0.45360(17) 0.0186(5) Uani 1 1 d . . .
H43 H 0.7181 0.2212 0.4194 0.022 Uiso 1 1 calc R . .
C44 C 0.6439(3) -0.0787(3) 0.3667(2) 0.0267(6) Uani 1 1 d . . .
H44A H 0.6379 -0.1423 0.3570 0.040 Uiso 1 1 calc R . .
H44B H 0.7220 -0.0514 0.3353 0.040 Uiso 1 1 calc R . .
H44C H 0.5731 -0.0380 0.3509 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.13132(7) 0.61397(5) 0.57927(4) 0.02023(13) Uani 1 1 d . . .
Cl2 Cl 0.1705(3) 0.00289(13) 0.00054(13) 0.0134(4) Uani 0.395(3) 1 d P A 1
Cl2' Cl 0.2275(12) 0.0157(5) -0.0164(4) 0.014(2) Uani 0.100(5) 1 d P B 2
Cl3 Cl 0.1698(3) 0.11994(12) 0.12785(10) 0.0142(6) Uani 0.405(6) 1 d P C 3
Cl3' Cl 0.2337(11) 0.1086(4) 0.1251(4) 0.017(2) Uani 0.123(6) 1 d P C 3
Cl4 Cl 0.3496(7) 0.4214(2) 0.11121(14) 0.0184(10) Uani 0.396(15) 1 d P D 4
Cl4' Cl 0.389(2) 0.4402(19) 0.1010(14) 0.035(4) Uani 0.115(15) 1 d P E 5
Cl5 Cl -0.0751(7) 0.3435(3) 1.0071(5) 0.0147(13) Uani 0.276(19) 1 d P F 6
Cl5' Cl -0.116(3) 0.3499(6) 1.0286(13) 0.034(4) Uani 0.19(2) 1 d P G 7
O1W O 0.6289(3) 0.3961(3) 1.0229(2) 0.0529(9) Uani 1 1 d . . .
H1WA H 0.6235 0.4443 0.9865 0.079 Uiso 1 1 d R . .
H1WB H 0.7056 0.3822 1.0191 0.079 Uiso 1 1 d R . .
O2W O 0.0457(4) 0.4530(3) 0.7410(2) 0.0676(12) Uani 1 1 d . . .
H2WA H 0.0678 0.4942 0.6993 0.101 Uiso 1 1 d R . .
H2WB H 0.0368 0.4749 0.7827 0.101 Uiso 1 1 d R . .
O3W O -0.0291(5) 0.1706(4) 1.0092(3) 0.0203(13) Uani 0.454(9) 1 d P H 8
H3WA H 0.0226 0.1573 1.0400 0.030 Uiso 0.454(9) 1 d PR H 8
H3WB H -0.0559 0.2253 1.0151 0.030 Uiso 0.454(9) 1 d PR H 8
O3W' O -0.0636(5) 0.1357(4) 0.9824(3) 0.0333(15) Uani 0.546(9) 1 d P H 9
H3WC H 0.0064 0.1070 0.9826 0.050 Uiso 0.546(9) 1 d PR H 9
H3WD H -0.1123 0.0909 0.9925 0.050 Uiso 0.546(9) 1 d PR H 9
O4W O 0.1383(5) 0.2923(4) 0.1073(3) 0.0366(16) Uani 0.540(10) 1 d P I 10
H4WA H 0.1493 0.2330 0.1144 0.055 Uiso 0.540(10) 1 d PR I 10
H4WB H 0.0811 0.3060 0.0805 0.055 Uiso 0.540(10) 1 d PR I 10
O4W' O 0.1926(6) 0.3395(4) 0.1001(4) 0.0364(19) Uani 0.460(10) 1 d P I 11
H4WC H 0.2519 0.3701 0.1043 0.055 Uiso 0.460(10) 1 d PR I 11
H4WD H 0.1307 0.3780 0.1031 0.055 Uiso 0.460(10) 1 d PR I 11
O5W O -0.1002(10) 0.4469(7) 0.8730(5) 0.077(4) Uani 0.434(8) 1 d P J 12
H5WA H -0.1709 0.4747 0.8792 0.115 Uiso 0.434(8) 1 d PR J 12
H5WB H -0.0916 0.4126 0.9173 0.115 Uiso 0.434(8) 1 d PR J 12
O5W' O 0.0135(5) 0.5319(4) 0.8896(3) 0.0441(16) Uani 0.566(8) 1 d P J 13
H5WC H -0.0105 0.4812 0.9212 0.066 Uiso 0.566(8) 1 d PR J 13
H5WD H 0.0307 0.5667 0.9184 0.066 Uiso 0.566(8) 1 d PR J 13

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
Tm1 0.01265(5) 0.01008(5) 0.01009(5) -0.00216(3) -0.00106(3) 0.00203(3)
O1 0.0152(9) 0.0125(8) 0.0123(8) -0.0016(6) -0.0030(7) 0.0024(6)
O2 0.0299(12) 0.0313(12) 0.0285(12) -0.0154(10) -0.0137(10) 0.0041(10)
O3 0.0141(9) 0.0173(9) 0.0158(9) -0.0046(7) 0.0014(7) -0.0020(7)
O4 0.0304(13) 0.0290(13) 0.0587(19) -0.0216(13) -0.0190(13) -0.0005(10)
O5 0.0284(11) 0.0111(8) 0.0168(9) -0.0004(7) -0.0001(8) 0.0031(7)
O6 0.066(2) 0.0254(13) 0.0360(16) -0.0154(12) -0.0083(14) 0.0002(13)
O7 0.0177(9) 0.0138(8) 0.0135(9) -0.0042(7) -0.0002(7) 0.0040(7)
O8 0.0367(13) 0.0218(11) 0.0230(11) -0.0107(9) -0.0048(10) -0.0022(9)
N1 0.0152(10) 0.0121(9) 0.0136(10) -0.0047(8) -0.0042(8) 0.0007(7)
N2 0.0189(11) 0.0144(10) 0.0114(10) -0.0028(8) -0.0003(8) 0.0017(8)
N3 0.0216(12) 0.0202(11) 0.0146(11) -0.0045(9) -0.0040(9) 0.0058(9)
N4 0.0152(10) 0.0178(10) 0.0150(10) -0.0074(8) -0.0027(8) 0.0027(8)
N5 0.0194(11) 0.0144(10) 0.0183(11) -0.0049(8) -0.0068(9) 0.0059(8)
N6 0.0144(11) 0.0191(11) 0.0271(13) -0.0052(10) 0.0055(9) -0.0030(9)
N7 0.0431(17) 0.0138(11) 0.0204(13) -0.0023(9) -0.0021(11) 0.0102(11)
N8 0.0162(10) 0.0171(10) 0.0142(10) -0.0039(8) 0.0014(8) 0.0008(8)
C1 0.0180(12) 0.0156(11) 0.0173(12) -0.0083(10) -0.0020(10) 0.0005(9)
C2 0.0171(12) 0.0167(11) 0.0159(12) -0.0076(10) -0.0007(9) 0.0018(9)
C3 0.0241(14) 0.0235(13) 0.0135(12) -0.0058(10) -0.0025(10) 0.0040(11)
C4 0.0314(16) 0.0251(14) 0.0113(12) -0.0022(10) -0.0042(11) 0.0086(12)
C5 0.0195(13) 0.0312(15) 0.0182(13) -0.0079(12) -0.0085(11) 0.0068(11)
C6 0.0154(12) 0.0295(15) 0.0210(14) -0.0094(12) -0.0073(10) 0.0077(11)
C7 0.0154(12) 0.0187(12) 0.0212(13) -0.0090(10) -0.0018(10) -0.0018(9)
C8 0.0172(12) 0.0138(11) 0.0189(12) -0.0058(9) -0.0019(10) -0.0009(9)
C9 0.0191(12) 0.0122(10) 0.0151(11) -0.0037(9) -0.0049(9) 0.0030(9)
C10 0.0130(11) 0.0114(10) 0.0156(11) -0.0017(9) -0.0023(9) -0.0001(8)
C11 0.0190(12) 0.0166(11) 0.0152(12) -0.0030(9) -0.0063(10) 0.0017(9)
C12 0.0205(13) 0.0199(12) 0.0183(13) -0.0042(10) -0.0081(10) 0.0052(10)
C13 0.0218(13) 0.0194(13) 0.0200(13) -0.0062(10) -0.0071(11) 0.0067(10)
C14 0.0220(13) 0.0197(13) 0.0193(13) -0.0055(10) -0.0075(11) 0.0004(10)
C15 0.0188(13) 0.0237(14) 0.0221(14) -0.0056(11) -0.0076(11) 0.0027(10)
C16 0.0189(13) 0.0179(12) 0.0212(13) -0.0042(10) -0.0058(10) 0.0039(10)
C17 0.036(2) 0.048(2) 0.035(2) -0.0201(18) -0.0189(16) 0.0024(17)
C18 0.0215(13) 0.0175(12) 0.0152(12) -0.0041(10) 0.0032(10) -0.0016(10)
C19 0.0152(12) 0.0136(11) 0.0207(13) -0.0048(10) 0.0017(10) -0.0002(9)
C20 0.0099(11) 0.0193(13) 0.0381(18) -0.0097(12) -0.0007(11) -0.0005(9)
C21 0.0114(12) 0.0228(13) 0.0342(17) -0.0138(12) 0.0010(11) -0.0036(10)
C22 0.0130(12) 0.0272(15) 0.0403(19) -0.0145(14) -0.0056(12) -0.0004(11)
C23 0.0153(13) 0.0223(14) 0.055(2) -0.0179(15) -0.0104(14) 0.0001(11)
C24 0.0193(14) 0.0198(14) 0.064(3) -0.0144(16) -0.0115(15) -0.0049(11)
C25 0.0161(13) 0.0182(13) 0.046(2) -0.0070(13) -0.0029(13) -0.0036(10)
C26 0.0254(17) 0.038(2) 0.057(3) -0.0294(19) -0.0139(17) 0.0072(14)
C27 0.0306(16) 0.0186(13) 0.0196(14) -0.0021(11) -0.0061(12) 0.0123(11)
C28 0.0335(16) 0.0154(12) 0.0133(12) 0.0003(10) 0.0014(11) 0.0060(11)
C29 0.048(2) 0.0127(12) 0.0171(13) -0.0021(10) 0.0027(13) 0.0063(12)
C30 0.045(2) 0.0164(14) 0.0302(18) -0.0072(13) 0.0095(15) 0.0007(13)
C31 0.047(2) 0.0179(14) 0.0307(18) -0.0083(13) 0.0108(15) -0.0026(14)
C32 0.058(3) 0.0167(14) 0.0225(16) -0.0041(12) -0.0002(15) 0.0013(14)
C33 0.073(3) 0.0225(17) 0.038(2) -0.0165(16) -0.013(2) 0.0153(18)
C34 0.059(3) 0.0234(16) 0.042(2) -0.0157(16) -0.0157(19) 0.0208(17)
C35 0.064(3) 0.039(2) 0.042(2) -0.0181(19) 0.011(2) -0.019(2)
C36 0.0177(12) 0.0176(12) 0.0164(12) -0.0057(10) -0.0001(10) -0.0002(9)
C37 0.0127(11) 0.0146(11) 0.0163(12) -0.0051(9) -0.0023(9) 0.0045(8)
C38 0.0145(11) 0.0177(12) 0.0149(11) -0.0066(9) -0.0006(9) 0.0025(9)
C39 0.0194(13) 0.0188(12) 0.0157(12) -0.0053(10) -0.0010(10) 0.0040(10)
C40 0.0230(14) 0.0170(12) 0.0183(13) -0.0050(10) -0.0018(10) 0.0032(10)
C41 0.0178(12) 0.0188(12) 0.0213(13) -0.0091(10) -0.0038(10) 0.0026(10)
C42 0.0214(14) 0.0242(14) 0.0164(13) -0.0059(11) -0.0028(10) 0.0009(11)
C43 0.0214(13) 0.0195(12) 0.0141(12) -0.0030(10) -0.0021(10) -0.0011(10)
C44 0.0293(16) 0.0312(16) 0.0239(15) -0.0150(13) -0.0059(12) 0.0006(13)
Cl1 0.0188(3) 0.0164(3) 0.0232(3) -0.0028(2) -0.0018(2) 0.0035(2)
Cl2 0.0174(10) 0.0122(7) 0.0113(8) -0.0009(6) -0.0058(7) -0.0008(6)
Cl2' 0.029(6) 0.005(3) 0.008(3) -0.002(2) -0.003(3) 0.001(3)
Cl3 0.0171(15) 0.0118(7) 0.0149(7) -0.0020(5) -0.0068(6) 0.0006(6)
Cl3' 0.024(5) 0.010(2) 0.022(3) -0.0053(18) -0.015(2) 0.002(2)
Cl4 0.0139(19) 0.0218(11) 0.0232(10) -0.0152(9) 0.0006(9) -0.0030(9)
Cl4' 0.006(5) 0.057(7) 0.061(7) -0.056(6) -0.002(5) 0.000(5)
Cl5 0.006(2) 0.0177(13) 0.017(2) 0.0003(10) -0.0002(16) 0.0023(10)
Cl5' 0.042(10) 0.030(3) 0.034(6) -0.003(3) -0.023(7) -0.001(3)
O1W 0.0267(14) 0.074(2) 0.073(2) -0.050(2) -0.0097(15) 0.0067(15)
O2W 0.084(3) 0.047(2) 0.058(2) 0.0109(17) 0.005(2) -0.023(2)
O3W 0.018(2) 0.022(2) 0.020(2) -0.0028(18) -0.0024(18) -0.0060(18)
O3W' 0.030(3) 0.034(3) 0.033(3) -0.003(2) -0.005(2) 0.001(2)
O4W 0.033(3) 0.041(3) 0.043(3) -0.019(2) -0.012(2) -0.001(2)
O4W' 0.024(3) 0.019(3) 0.060(4) -0.008(3) 0.005(3) 0.002(2)
O5W 0.090(8) 0.087(7) 0.031(4) -0.002(4) 0.006(4) 0.047(6)
O5W' 0.034(3) 0.049(3) 0.044(3) -0.003(3) -0.006(2) 0.002(2)

_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
Tm1 O3 2.245(2) . ?
Tm1 O7 2.265(2) . ?
Tm1 O1 2.296(2) . ?
Tm1 O5 2.313(2) . ?
Tm1 N3 2.469(3) . ?
Tm1 N2 2.492(2) . ?
Tm1 N4 2.500(3) . ?
Tm1 N1 2.508(2) . ?
O1 C10 1.260(3) . ?
O2 C14 1.370(4) . ?
O2 C17 1.430(4) . ?
O3 C19 1.256(3) . ?
O4 C23 1.363(4) . ?
O4 C26 1.416(6) . ?
O5 C28 1.253(4) . ?
O6 C32 1.368(5) . ?
O6 C35 1.412(6) . ?
O7 C37 1.270(3) . ?
O8 C41 1.360(4) . ?
O8 C44 1.428(4) . ?
N1 C9 1.478(4) . ?
N1 C1 1.487(4) . ?
N1 C8 1.493(4) . ?
N2 C18 1.473(4) . ?
N2 C3 1.494(4) . ?
N2 C2 1.498(4) . ?
N3 C27 1.485(4) . ?
N3 C5 1.486(4) . ?
N3 C4 1.497(4) . ?
N4 C36 1.479(4) . ?
N4 C7 1.488(4) . ?
N4 C6 1.492(4) . ?
N5 C10 1.323(4) . ?
N5 C11 1.427(4) . ?
N5 H5 0.8792 . ?
N6 C19 1.319(4) . ?
N6 C20 1.440(4) . ?
N6 H6 0.8779 . ?
N7 C28 1.330(4) . ?
N7 C29 1.417(5) . ?
N7 H7 0.8784 . ?
N8 C37 1.314(4) . ?
N8 C38 1.438(4) . ?
N8 H8 0.8754 . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C16 1.388(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.514(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.371(5) . ?
C20 C25 1.401(4) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.513(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.381(6) . ?
C29 C34 1.398(5) . ?
C30 C31 1.394(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(7) . ?
C33 C34 1.375(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.527(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C43 1.382(4) . ?
C38 C39 1.395(4) . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C42 C43 1.400(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl3 Cl3' 0.699(9) . ?
Cl3 H4WA 1.5999 . ?
Cl4 H4WC 1.3891 . ?
Cl5 H3WB 1.6804 . ?
Cl5 H5WB 1.6962 . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8400 . ?
O2W H2WA 0.8399 . ?
O2W H2WB 0.8400 . ?
O3W H3WA 0.8400 . ?
O3W H3WB 0.8399 . ?
O3W H3WC 1.1231 . ?
O3W' H3WC 0.8400 . ?
O3W' H3WD 0.8400 . ?
O4W H4WA 0.8400 . ?
O4W H4WB 0.8400 . ?
O4W H4WD 1.2197 . ?
O4W' H4WB 1.4757 . ?
O4W' H4WC 0.8400 . ?
O4W' H4WD 0.8400 . ?
O5W H5WA 0.8400 . ?
O5W H5WB 0.8400 . ?
O5W' H5WC 0.8401 . ?
O5W' H5WD 0.8400 . ?

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
O3 Tm1 O7 122.43(8) . . ?
O3 Tm1 O1 76.78(7) . . ?
O7 Tm1 O1 77.34(7) . . ?
O3 Tm1 O5 76.89(8) . . ?
O7 Tm1 O5 76.42(8) . . ?
O1 Tm1 O5 123.64(7) . . ?
O3 Tm1 N3 127.49(8) . . ?
O7 Tm1 N3 85.71(8) . . ?
O1 Tm1 N3 155.62(8) . . ?
O5 Tm1 N3 67.59(9) . . ?
O3 Tm1 N2 67.44(8) . . ?
O7 Tm1 N2 156.88(8) . . ?
O1 Tm1 N2 125.65(7) . . ?
O5 Tm1 N2 86.86(8) . . ?
N3 Tm1 N2 73.07(8) . . ?
O3 Tm1 N4 156.23(8) . . ?
O7 Tm1 N4 66.84(8) . . ?
O1 Tm1 N4 85.08(8) . . ?
O5 Tm1 N4 126.53(8) . . ?
N3 Tm1 N4 72.09(9) . . ?
N2 Tm1 N4 113.35(8) . . ?
O3 Tm1 N1 87.06(7) . . ?
O7 Tm1 N1 126.58(8) . . ?
O1 Tm1 N1 66.93(7) . . ?
O5 Tm1 N1 156.92(8) . . ?
N3 Tm1 N1 111.87(8) . . ?
N2 Tm1 N1 71.57(8) . . ?
N4 Tm1 N1 71.60(8) . . ?
C10 O1 Tm1 117.07(17) . . ?
C14 O2 C17 117.0(3) . . ?
C19 O3 Tm1 119.41(19) . . ?
C23 O4 C26 117.6(3) . . ?
C28 O5 Tm1 116.7(2) . . ?
C32 O6 C35 117.6(3) . . ?
C37 O7 Tm1 115.20(17) . . ?
C41 O8 C44 117.5(3) . . ?
C9 N1 C1 110.2(2) . . ?
C9 N1 C8 108.4(2) . . ?
C1 N1 C8 110.6(2) . . ?
C9 N1 Tm1 105.78(15) . . ?
C1 N1 Tm1 111.17(16) . . ?
C8 N1 Tm1 110.56(16) . . ?
C18 N2 C3 111.9(2) . . ?
C18 N2 C2 108.1(2) . . ?
C3 N2 C2 110.2(2) . . ?
C18 N2 Tm1 105.87(17) . . ?
C3 N2 Tm1 109.66(17) . . ?
C2 N2 Tm1 111.09(16) . . ?
C27 N3 C5 110.6(2) . . ?
C27 N3 C4 107.8(2) . . ?
C5 N3 C4 111.0(2) . . ?
C27 N3 Tm1 105.94(18) . . ?
C5 N3 Tm1 111.28(18) . . ?
C4 N3 Tm1 110.02(18) . . ?
C36 N4 C7 111.4(2) . . ?
C36 N4 C6 109.1(2) . . ?
C7 N4 C6 109.7(2) . . ?
C36 N4 Tm1 105.73(16) . . ?
C7 N4 Tm1 111.04(16) . . ?
C6 N4 Tm1 109.73(18) . . ?
C10 N5 C11 127.5(2) . . ?
C10 N5 H5 116.4 . . ?
C11 N5 H5 116.1 . . ?
C19 N6 C20 123.1(3) . . ?
C19 N6 H6 118.5 . . ?
C20 N6 H6 118.4 . . ?
C28 N7 C29 128.0(3) . . ?
C28 N7 H7 115.3 . . ?
C29 N7 H7 116.7 . . ?
C37 N8 C38 126.1(2) . . ?
C37 N8 H8 116.1 . . ?
C38 N8 H8 117.7 . . ?
N1 C1 C2 111.7(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.9(2) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.3(2) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 111.8(2) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 111.3(2) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.7(2) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 111.5(2) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 112.1(2) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 108.8(2) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 N5 123.6(3) . . ?
O1 C10 C9 120.1(2) . . ?
N5 C10 C9 116.2(2) . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 N5 116.5(3) . . ?
C12 C11 N5 123.6(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O2 C14 C15 123.9(3) . . ?
O2 C14 C13 115.8(3) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 121.0(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 108.7(2) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O3 C19 N6 122.5(3) . . ?
O3 C19 C18 119.2(3) . . ?
N6 C19 C18 118.2(3) . . ?
C21 C20 C25 120.3(3) . . ?
C21 C20 N6 122.1(3) . . ?
C25 C20 N6 117.6(3) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
O4 C23 C24 116.9(3) . . ?
O4 C23 C22 123.4(4) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 119.1(4) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 109.0(2) . . ?
N3 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
N3 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O5 C28 N7 124.4(3) . . ?
O5 C28 C27 120.1(3) . . ?
N7 C28 C27 115.5(3) . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 N7 124.1(3) . . ?
C34 C29 N7 116.7(4) . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
O6 C32 C33 116.1(3) . . ?
O6 C32 C31 124.6(4) . . ?
C33 C32 C31 119.2(4) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33A 107.1 . . ?
C32 C33 H33A 107.1 . . ?
C34 C33 H33B 107.1 . . ?
C32 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
C33 C34 C29 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 108.8(2) . . ?
N4 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
N4 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O7 C37 N8 123.4(3) . . ?
O7 C37 C36 118.8(2) . . ?
N8 C37 C36 117.8(2) . . ?
C43 C38 C39 120.3(3) . . ?
C43 C38 N8 117.5(3) . . ?
C39 C38 N8 122.1(3) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
O8 C41 C42 124.8(3) . . ?
O8 C41 C40 115.2(3) . . ?
C42 C41 C40 120.0(3) . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C38 C43 C42 120.6(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl3' Cl3 H4WA 108.3 . . ?
H3WB Cl5 H5WB 118.8 . . ?
H1WA O1W H1WB 105.1 . . ?
H2WA O2W H2WB 112.4 . . ?
H3WA O3W H3WB 102.2 . . ?
H3WA O3W H3WC 90.2 . . ?
H3WB O3W H3WC 163.4 . . ?
H3WC O3W' H3WD 102.5 . . ?
H4WA O4W H4WB 105.6 . . ?
H4WA O4W H4WD 172.8 . . ?
H4WB O4W H4WD 81.4 . . ?
H4WB O4W' H4WC 166.9 . . ?
H4WB O4W' H4WD 66.3 . . ?
H4WC O4W' H4WD 104.3 . . ?
H5WA O5W H5WB 107.6 . . ?
H5WC O5W' H5WD 105.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Tm1 O1 C10 57.00(18) . . . . ?
O7 Tm1 O1 C10 -174.88(19) . . . . ?
O5 Tm1 O1 C10 121.14(18) . . . . ?
N3 Tm1 O1 C10 -127.8(2) . . . . ?
N2 Tm1 O1 C10 7.8(2) . . . . ?
N4 Tm1 O1 C10 -107.54(19) . . . . ?
N1 Tm1 O1 C10 -35.46(18) . . . . ?
O7 Tm1 O3 C19 123.5(2) . . . . ?
O1 Tm1 O3 C19 -171.1(2) . . . . ?
O5 Tm1 O3 C19 59.2(2) . . . . ?
N3 Tm1 O3 C19 11.4(2) . . . . ?
N2 Tm1 O3 C19 -32.88(19) . . . . ?
N4 Tm1 O3 C19 -129.9(2) . . . . ?
N1 Tm1 O3 C19 -104.1(2) . . . . ?
O3 Tm1 O5 C28 -174.2(2) . . . . ?
O7 Tm1 O5 C28 57.3(2) . . . . ?
O1 Tm1 O5 C28 121.7(2) . . . . ?
N3 Tm1 O5 C28 -33.7(2) . . . . ?
N2 Tm1 O5 C28 -106.7(2) . . . . ?
N4 Tm1 O5 C28 10.3(2) . . . . ?
N1 Tm1 O5 C28 -127.1(2) . . . . ?
O3 Tm1 O7 C37 113.53(19) . . . . ?
O1 Tm1 O7 C37 48.39(19) . . . . ?
O5 Tm1 O7 C37 178.1(2) . . . . ?
N3 Tm1 O7 C37 -114.0(2) . . . . ?
N2 Tm1 O7 C37 -137.1(2) . . . . ?
N4 Tm1 O7 C37 -41.63(19) . . . . ?
N1 Tm1 O7 C37 0.2(2) . . . . ?
O3 Tm1 N1 C9 -38.70(17) . . . . ?
O7 Tm1 N1 C9 90.40(18) . . . . ?
O1 Tm1 N1 C9 38.18(16) . . . . ?
O5 Tm1 N1 C9 -84.3(3) . . . . ?
N3 Tm1 N1 C9 -168.21(16) . . . . ?
N2 Tm1 N1 C9 -105.89(18) . . . . ?
N4 Tm1 N1 C9 130.66(18) . . . . ?
O3 Tm1 N1 C1 80.89(17) . . . . ?
O7 Tm1 N1 C1 -150.01(16) . . . . ?
O1 Tm1 N1 C1 157.77(19) . . . . ?
O5 Tm1 N1 C1 35.3(3) . . . . ?
N3 Tm1 N1 C1 -48.62(19) . . . . ?
N2 Tm1 N1 C1 13.70(16) . . . . ?
N4 Tm1 N1 C1 -109.75(18) . . . . ?
O3 Tm1 N1 C8 -155.89(17) . . . . ?
O7 Tm1 N1 C8 -26.8(2) . . . . ?
O1 Tm1 N1 C8 -79.01(17) . . . . ?
O5 Tm1 N1 C8 158.5(2) . . . . ?
N3 Tm1 N1 C8 74.60(18) . . . . ?
N2 Tm1 N1 C8 136.92(18) . . . . ?
N4 Tm1 N1 C8 13.47(16) . . . . ?
O3 Tm1 N2 C18 36.63(17) . . . . ?
O7 Tm1 N2 C18 -83.8(3) . . . . ?
O1 Tm1 N2 C18 89.57(18) . . . . ?
O5 Tm1 N2 C18 -40.48(18) . . . . ?
N3 Tm1 N2 C18 -108.00(19) . . . . ?
N4 Tm1 N2 C18 -169.21(17) . . . . ?
N1 Tm1 N2 C18 131.21(19) . . . . ?
O3 Tm1 N2 C3 157.5(2) . . . . ?
O7 Tm1 N2 C3 37.1(3) . . . . ?
O1 Tm1 N2 C3 -149.59(17) . . . . ?
O5 Tm1 N2 C3 80.36(19) . . . . ?
N3 Tm1 N2 C3 12.84(18) . . . . ?
N4 Tm1 N2 C3 -48.4(2) . . . . ?
N1 Tm1 N2 C3 -107.95(19) . . . . ?
O3 Tm1 N2 C2 -80.44(18) . . . . ?
O7 Tm1 N2 C2 159.14(19) . . . . ?
O1 Tm1 N2 C2 -27.5(2) . . . . ?
O5 Tm1 N2 C2 -157.55(18) . . . . ?
N3 Tm1 N2 C2 134.93(19) . . . . ?
N4 Tm1 N2 C2 73.72(19) . . . . ?
N1 Tm1 N2 C2 14.14(17) . . . . ?
O3 Tm1 N3 C27 88.9(2) . . . . ?
O7 Tm1 N3 C27 -39.4(2) . . . . ?
O1 Tm1 N3 C27 -85.1(3) . . . . ?
O5 Tm1 N3 C27 37.66(19) . . . . ?
N2 Tm1 N3 C27 131.3(2) . . . . ?
N4 Tm1 N3 C27 -106.4(2) . . . . ?
N1 Tm1 N3 C27 -167.27(19) . . . . ?
O3 Tm1 N3 C5 -150.86(17) . . . . ?
O7 Tm1 N3 C5 80.80(19) . . . . ?
O1 Tm1 N3 C5 35.1(3) . . . . ?
O5 Tm1 N3 C5 157.9(2) . . . . ?
N2 Tm1 N3 C5 -108.5(2) . . . . ?
N4 Tm1 N3 C5 13.77(18) . . . . ?
N1 Tm1 N3 C5 -47.1(2) . . . . ?
O3 Tm1 N3 C4 -27.4(2) . . . . ?
O7 Tm1 N3 C4 -155.7(2) . . . . ?
O1 Tm1 N3 C4 158.56(19) . . . . ?
O5 Tm1 N3 C4 -78.6(2) . . . . ?
N2 Tm1 N3 C4 15.01(19) . . . . ?
N4 Tm1 N3 C4 137.3(2) . . . . ?
N1 Tm1 N3 C4 76.4(2) . . . . ?
O3 Tm1 N4 C36 -79.1(2) . . . . ?
O7 Tm1 N4 C36 39.29(16) . . . . ?
O1 Tm1 N4 C36 -39.04(17) . . . . ?
O5 Tm1 N4 C36 89.88(18) . . . . ?
N3 Tm1 N4 C36 132.31(18) . . . . ?
N2 Tm1 N4 C36 -165.91(16) . . . . ?
N1 Tm1 N4 C36 -106.35(18) . . . . ?
O3 Tm1 N4 C7 41.8(3) . . . . ?
O7 Tm1 N4 C7 160.3(2) . . . . ?
O1 Tm1 N4 C7 81.93(18) . . . . ?
O5 Tm1 N4 C7 -149.15(17) . . . . ?
N3 Tm1 N4 C7 -106.72(19) . . . . ?
N2 Tm1 N4 C7 -44.9(2) . . . . ?
N1 Tm1 N4 C7 14.63(17) . . . . ?
O3 Tm1 N4 C6 163.29(18) . . . . ?
O7 Tm1 N4 C6 -78.29(18) . . . . ?
O1 Tm1 N4 C6 -156.62(18) . . . . ?
O5 Tm1 N4 C6 -27.7(2) . . . . ?
N3 Tm1 N4 C6 14.73(17) . . . . ?
N2 Tm1 N4 C6 76.51(19) . . . . ?
N1 Tm1 N4 C6 136.07(19) . . . . ?
C9 N1 C1 C2 76.6(3) . . . . ?
C8 N1 C1 C2 -163.5(2) . . . . ?
Tm1 N1 C1 C2 -40.3(3) . . . . ?
C18 N2 C2 C1 -156.6(2) . . . . ?
C3 N2 C2 C1 80.9(3) . . . . ?
Tm1 N2 C2 C1 -40.8(3) . . . . ?
N1 C1 C2 N2 55.5(3) . . . . ?
C18 N2 C3 C4 77.4(3) . . . . ?
C2 N2 C3 C4 -162.4(2) . . . . ?
Tm1 N2 C3 C4 -39.8(3) . . . . ?
C27 N3 C4 C3 -156.8(3) . . . . ?
C5 N3 C4 C3 81.9(3) . . . . ?
Tm1 N3 C4 C3 -41.7(3) . . . . ?
N2 C3 C4 N3 56.5(4) . . . . ?
C27 N3 C5 C6 76.4(3) . . . . ?
C4 N3 C5 C6 -164.0(2) . . . . ?
Tm1 N3 C5 C6 -41.0(3) . . . . ?
C36 N4 C6 C5 -157.4(3) . . . . ?
C7 N4 C6 C5 80.3(3) . . . . ?
Tm1 N4 C6 C5 -41.9(3) . . . . ?
N3 C5 C6 N4 57.1(3) . . . . ?
C36 N4 C7 C8 76.1(3) . . . . ?
C6 N4 C7 C8 -162.9(2) . . . . ?
Tm1 N4 C7 C8 -41.4(3) . . . . ?
C9 N1 C8 C7 -156.1(2) . . . . ?
C1 N1 C8 C7 83.0(3) . . . . ?
Tm1 N1 C8 C7 -40.5(3) . . . . ?
N4 C7 C8 N1 56.4(3) . . . . ?
C1 N1 C9 C10 -159.0(2) . . . . ?
C8 N1 C9 C10 79.9(3) . . . . ?
Tm1 N1 C9 C10 -38.8(2) . . . . ?
Tm1 O1 C10 N5 -150.7(2) . . . . ?
Tm1 O1 C10 C9 26.4(3) . . . . ?
C11 N5 C10 O1 10.3(5) . . . . ?
C11 N5 C10 C9 -166.9(3) . . . . ?
N1 C9 C10 O1 12.4(3) . . . . ?
N1 C9 C10 N5 -170.4(2) . . . . ?
C10 N5 C11 C16 150.4(3) . . . . ?
C10 N5 C11 C12 -29.1(5) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
N5 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C17 O2 C14 C15 2.5(5) . . . . ?
C17 O2 C14 C13 -177.9(3) . . . . ?
C12 C13 C14 O2 -179.0(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
O2 C14 C15 C16 178.7(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
N5 C11 C16 C15 -178.7(3) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C3 N2 C18 C19 -157.8(2) . . . . ?
C2 N2 C18 C19 80.7(3) . . . . ?
Tm1 N2 C18 C19 -38.4(2) . . . . ?
Tm1 O3 C19 N6 -153.8(2) . . . . ?
Tm1 O3 C19 C18 22.4(3) . . . . ?
C20 N6 C19 O3 9.2(4) . . . . ?
C20 N6 C19 C18 -167.1(3) . . . . ?
N2 C18 C19 O3 15.1(4) . . . . ?
N2 C18 C19 N6 -168.5(2) . . . . ?
C19 N6 C20 C21 -41.8(4) . . . . ?
C19 N6 C20 C25 137.6(3) . . . . ?
C25 C20 C21 C22 -3.9(5) . . . . ?
N6 C20 C21 C22 175.5(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C26 O4 C23 C24 -173.1(3) . . . . ?
C26 O4 C23 C22 7.9(5) . . . . ?
C21 C22 C23 O4 -177.1(3) . . . . ?
C21 C22 C23 C24 3.9(5) . . . . ?
O4 C23 C24 C25 176.0(3) . . . . ?
C22 C23 C24 C25 -5.0(5) . . . . ?
C23 C24 C25 C20 1.6(5) . . . . ?
C21 C20 C25 C24 2.9(5) . . . . ?
N6 C20 C25 C24 -176.5(3) . . . . ?
C5 N3 C27 C28 -160.6(2) . . . . ?
C4 N3 C27 C28 77.9(3) . . . . ?
Tm1 N3 C27 C28 -39.9(3) . . . . ?
Tm1 O5 C28 N7 -156.5(2) . . . . ?
Tm1 O5 C28 C27 22.9(4) . . . . ?
C29 N7 C28 O5 3.9(5) . . . . ?
C29 N7 C28 C27 -175.6(3) . . . . ?
N3 C27 C28 O5 14.7(4) . . . . ?
N3 C27 C28 N7 -165.8(3) . . . . ?
C28 N7 C29 C30 -30.9(5) . . . . ?
C28 N7 C29 C34 151.6(4) . . . . ?
C34 C29 C30 C31 -0.8(5) . . . . ?
N7 C29 C30 C31 -178.4(3) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C35 O6 C32 C33 179.4(4) . . . . ?
C35 O6 C32 C31 -1.1(6) . . . . ?
C30 C31 C32 O6 -177.6(3) . . . . ?
C30 C31 C32 C33 1.8(6) . . . . ?
O6 C32 C33 C34 178.3(4) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C33 C34 C29 -0.5(7) . . . . ?
C30 C29 C34 C33 1.5(6) . . . . ?
N7 C29 C34 C33 179.2(4) . . . . ?
C7 N4 C36 C37 -155.7(2) . . . . ?
C6 N4 C36 C37 83.0(3) . . . . ?
Tm1 N4 C36 C37 -35.0(2) . . . . ?
Tm1 O7 C37 N8 -140.8(2) . . . . ?
Tm1 O7 C37 C36 37.2(3) . . . . ?
C38 N8 C37 O7 -0.2(4) . . . . ?
C38 N8 C37 C36 -178.2(2) . . . . ?
N4 C36 C37 O7 2.9(3) . . . . ?
N4 C36 C37 N8 -179.0(2) . . . . ?
C37 N8 C38 C43 150.2(3) . . . . ?
C37 N8 C38 C39 -33.5(4) . . . . ?
C43 C38 C39 C40 -0.6(4) . . . . ?
N8 C38 C39 C40 -176.8(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C44 O8 C41 C42 2.6(4) . . . . ?
C44 O8 C41 C40 -176.7(3) . . . . ?
C39 C40 C41 O8 178.9(3) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
O8 C41 C42 C43 -179.4(3) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
N8 C38 C43 C42 176.4(3) . . . . ?
C41 C42 C43 C38 0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.894
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.171
_database_code_depnum_ccdc_archive 'CCDC 946575'