# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'A. Davis'
_publ_contact_author_address     
;
School of Chemistry,
University of Bristol,
Cantock's Close
Bristol
BS8 1TS
UNITED KINGDOM
;

_publ_contact_author_email       ANTHONY.DAVIS@BRIS.AC.UK

_publ_section_title              
;
The triamino-analogue of methyl allocholate; a rigid,
functionalised scaffold for supramolecular chemistry.
;
loop_
_publ_author_name
'A. Davis'
'V.del Amo'
'Khadga M Bhattarai'
'Jean-Baptise Joos'
'Anob Kantacha'
'Germinal Magro'
;
J.P.H.Charmant
;
'Adam Sisson'

data_9
_database_code_depnum_ccdc_archive 'CCDC 299145'

_audit_creation_method           SHELXL-97

_chemical_formula_moiety         'C40 H69 N3 O8, C H4 O'
_chemical_formula_sum            'C41 H73 N3 O9'
_chemical_formula_weight         752.02
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 65'
_symmetry_space_group_name_Hall  'P 65'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   27.007(4)
_cell_length_b                   27.007(4)
_cell_length_c                   11.473(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7247(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    836
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      16.8

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.192
_diffrn_detector_type            'Bruker-AXS SMART 1k'
_diffrn_measurement_details      'frames, 0.3\% width'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_collimation    '0.5 mm double pin hole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51131
_diffrn_reflns_av_R_equivalents  0.1962
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         22.49
_reflns_number_total             3343
_reflns_number_gt                2107
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2003)'
_computing_data_reduction        'SHELXTL (Bruker-AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2003)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2003)'

_refine_special_details          
;
A correction to X-ray intensities that accounts for the diffuse solvent region
of the structure was made using the SQUEEZE routine of the Platon software
suite.

The crystal produces very weak X-ray intensity data at medium to high
diffraction angles. Virtually no diffraction is seen beyond 2\q 45 \% and the
intensity data have been truncated at this limit. Restraints were applied to
the bond distances between atoms in the methylacetate group in order to produce
a chemically sensible geometry. Isotropic restraints were applied to C39. With
the exception of C23, C28, C32, C35, C40 and O9, hydrogen atoms for the methyl
and hydroxyl groups were positioned using a rotating refinement. A chemically
sensible position for the hydrogen atom attached to O9 (in accord with the
hydrogen bond that this hydrogen almost certainly makes to O1) could not be
found by rotating group refinement or by using the AFIX 83 instruction in the
SHELXTL software package. This hydrogen was thus restrained to lie close to
the vector joining O9 and O1 by applying distance restraints of 0.980 \%A and
1.826 \%A to the O9-H9 and H9...O1 distances respectively. All other hydrogen
atoms were constrained to ideal geometries. All hydrogen atoms were refined
with isotropic displacement parameters equal to 1.5 times (methyl and hydroxyl
hydrogen atoms) or 1.2 times (all other hydrogen atoms) that of their parent
atom.

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^)+(0.1363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3343
_refine_ls_number_parameters     490
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2260
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.8923(4) 0.5869(4) 0.7129(8) 0.044(3) Uani 1 1 d . . .
H1 H 0.8663 0.5471 0.6848 0.053 Uiso 1 1 calc R . .
C2 C 0.8760(4) 0.6281(4) 0.6480(9) 0.043(3) Uani 1 1 d . . .
H2 H 0.8725 0.6179 0.5634 0.052 Uiso 1 1 calc R . .
C3 C 0.8210(4) 0.6213(4) 0.6831(9) 0.043(2) Uani 1 1 d . . .
H3A H 0.7903 0.5848 0.6507 0.051 Uiso 1 1 calc R . .
H3B H 0.8170 0.6525 0.6472 0.051 Uiso 1 1 calc R . .
C4 C 0.8114(4) 0.6215(4) 0.8127(10) 0.047(3) Uani 1 1 d . . .
H4 H 0.8436 0.6587 0.8416 0.057 Uiso 1 1 calc R . .
C5 C 0.7577(4) 0.6218(4) 0.8467(12) 0.064(3) Uani 1 1 d . . .
H5A H 0.7244 0.5870 0.8146 0.077 Uiso 1 1 calc R . .
H5B H 0.7583 0.6553 0.8104 0.077 Uiso 1 1 calc R . .
C6 C 0.7492(4) 0.6237(4) 0.9793(11) 0.055(3) Uani 1 1 d . . .
H6 H 0.7098 0.6170 0.9938 0.066 Uiso 1 1 calc R . .
C7 C 0.7554(4) 0.5777(5) 1.0407(12) 0.068(3) Uani 1 1 d . . .
H7A H 0.7224 0.5398 1.0207 0.081 Uiso 1 1 calc R . .
H7B H 0.7550 0.5829 1.1260 0.081 Uiso 1 1 calc R . .
C8 C 0.8118(4) 0.5788(4) 1.0063(9) 0.047(3) Uani 1 1 d . . .
H8A H 0.8447 0.6144 1.0367 0.057 Uiso 1 1 calc R . .
H8B H 0.8125 0.5461 1.0437 0.057 Uiso 1 1 calc R . .
C9 C 0.8188(3) 0.5759(3) 0.8726(8) 0.033(2) Uani 1 1 d . . .
C10 C 0.7727(5) 0.5154(4) 0.8321(12) 0.077(4) Uani 1 1 d . . .
H10A H 0.7351 0.5126 0.8326 0.115 Uiso 1 1 calc R . .
H10B H 0.7722 0.4867 0.8851 0.115 Uiso 1 1 calc R . .
H10C H 0.7816 0.5085 0.7530 0.115 Uiso 1 1 calc R . .
C11 C 0.8810(4) 0.5893(3) 0.8504(8) 0.034(2) Uani 1 1 d . . .
H11 H 0.9074 0.6293 0.8777 0.041 Uiso 1 1 calc R . .
C12 C 0.8980(4) 0.5492(4) 0.9150(9) 0.043(3) Uani 1 1 d . . .
H12A H 0.8934 0.5519 1.0000 0.051 Uiso 1 1 calc R . .
H12B H 0.8716 0.5092 0.8912 0.051 Uiso 1 1 calc R . .
C13 C 0.9586(4) 0.5632(4) 0.8907(8) 0.040(2) Uani 1 1 d . . .
H13 H 0.9641 0.5331 0.9291 0.047 Uiso 1 1 calc R . .
C14 C 0.9696(4) 0.5614(4) 0.7572(9) 0.043(3) Uani 1 1 d . . .
C15 C 0.9320(4) 0.4981(4) 0.7207(11) 0.061(3) Uani 1 1 d . . .
H15A H 0.9372 0.4941 0.6374 0.091 Uiso 1 1 calc R . .
H15B H 0.8917 0.4856 0.7362 0.091 Uiso 1 1 calc R . .
H15C H 0.9432 0.4743 0.7656 0.091 Uiso 1 1 calc R . .
C16 C 1.0319(4) 0.5848(4) 0.7176(9) 0.048(3) Uani 1 1 d . . .
H16 H 1.0554 0.6224 0.7576 0.058 Uiso 1 1 calc R . .
C17 C 1.0279(4) 0.5983(4) 0.5844(8) 0.052(3) Uani 1 1 d . . .
H17A H 1.0622 0.6345 0.5611 0.062 Uiso 1 1 calc R . .
H17B H 1.0251 0.5671 0.5344 0.062 Uiso 1 1 calc R . .
C18 C 0.9738(4) 0.6032(4) 0.5725(8) 0.050(3) Uani 1 1 d . . .
H18A H 0.9828 0.6399 0.5355 0.060 Uiso 1 1 calc R . .
H18B H 0.9444 0.5713 0.5253 0.060 Uiso 1 1 calc R . .
C19 C 0.9532(4) 0.6003(4) 0.6978(8) 0.037(2) Uani 1 1 d . . .
H19 H 0.9779 0.6391 0.7321 0.044 Uiso 1 1 calc R . .
C20 C 0.9338(4) 0.7244(4) 0.5681(10) 0.044(3) Uani 1 1 d . . .
C21 C 1.0113(4) 0.8182(4) 0.5023(8) 0.036(2) Uani 1 1 d . . .
C22 C 1.0595(4) 0.8666(4) 0.5726(9) 0.054(3) Uani 1 1 d . . .
H22A H 1.0837 0.8529 0.6072 0.082 Uiso 1 1 calc R . .
H22B H 1.0429 0.8787 0.6347 0.082 Uiso 1 1 calc R . .
H22C H 1.0826 0.8990 0.5210 0.082 Uiso 1 1 calc R . .
C23 C 1.0334(4) 0.7924(4) 0.4189(9) 0.053(3) Uani 1 1 d . . .
H23A H 1.0661 0.7914 0.4534 0.080 Uiso 1 1 calc R . .
H23B H 1.0455 0.8152 0.3473 0.080 Uiso 1 1 calc R . .
H23C H 1.0032 0.7533 0.4005 0.080 Uiso 1 1 calc R . .
C24 C 0.9743(4) 0.8405(5) 0.4505(10) 0.059(3) Uani 1 1 d . . .
H24A H 0.9977 0.8735 0.4004 0.089 Uiso 1 1 calc R . .
H24B H 0.9577 0.8521 0.5135 0.089 Uiso 1 1 calc R . .
H24C H 0.9434 0.8103 0.4042 0.089 Uiso 1 1 calc R . .
C25 C 0.7768(4) 0.7173(5) 1.0567(8) 0.048(3) Uani 1 1 d . . .
C26 C 0.8093(4) 0.8083(4) 1.1716(10) 0.049(3) Uani 1 1 d . . .
C27 C 0.8156(5) 0.8459(5) 1.0735(11) 0.079(4) Uani 1 1 d . . .
H27A H 0.8506 0.8553 1.0303 0.118 Uiso 1 1 calc R . .
H27B H 0.8180 0.8810 1.1030 0.118 Uiso 1 1 calc R . .
H27C H 0.7825 0.8263 1.0216 0.118 Uiso 1 1 calc R . .
C28 C 0.7528(5) 0.7867(5) 1.2349(12) 0.086(4) Uani 1 1 d . . .
H28A H 0.7505 0.7620 1.2996 0.128 Uiso 1 1 calc R . .
H28B H 0.7212 0.7649 1.1806 0.128 Uiso 1 1 calc R . .
H28C H 0.7502 0.8193 1.2652 0.128 Uiso 1 1 calc R . .
C29 C 0.8583(4) 0.8352(5) 1.2567(10) 0.069(3) Uani 1 1 d . . .
H29A H 0.8926 0.8382 1.2207 0.104 Uiso 1 1 calc R . .
H29B H 0.8486 0.8114 1.3268 0.104 Uiso 1 1 calc R . .
H29C H 0.8656 0.8734 1.2781 0.104 Uiso 1 1 calc R . .
C30 C 1.0214(5) 0.6220(5) 1.0487(10) 0.054(3) Uani 1 1 d . . .
C31 C 1.0853(5) 0.6915(4) 1.1964(9) 0.057(3) Uani 1 1 d . . .
C32 C 1.0436(7) 0.6678(5) 1.2926(10) 0.109(6) Uani 1 1 d . . .
H32A H 1.0202 0.6861 1.2934 0.163 Uiso 1 1 calc R . .
H32B H 1.0640 0.6749 1.3669 0.163 Uiso 1 1 calc R . .
H32C H 1.0189 0.6265 1.2813 0.163 Uiso 1 1 calc R . .
C33 C 1.1299(5) 0.6716(5) 1.1946(13) 0.083(4) Uani 1 1 d . . .
H33A H 1.1103 0.6300 1.1851 0.125 Uiso 1 1 calc R . .
H33B H 1.1512 0.6822 1.2681 0.125 Uiso 1 1 calc R . .
H33C H 1.1564 0.6899 1.1296 0.125 Uiso 1 1 calc R . .
C34 C 1.1132(5) 0.7548(4) 1.2006(11) 0.072(4) Uani 1 1 d . . .
H34A H 1.1420 0.7714 1.1388 0.107 Uiso 1 1 calc R . .
H34B H 1.1316 0.7685 1.2765 0.107 Uiso 1 1 calc R . .
H34C H 1.0844 0.7662 1.1891 0.107 Uiso 1 1 calc R . .
C35 C 1.0642(6) 0.5370(5) 0.8647(14) 0.094(5) Uani 1 1 d . . .
H35A H 1.0840 0.5150 0.8713 0.141 Uiso 1 1 calc R . .
H35B H 1.0252 0.5141 0.8945 0.141 Uiso 1 1 calc R . .
H35C H 1.0848 0.5722 0.9102 0.141 Uiso 1 1 calc R . .
C36 C 1.0623(4) 0.5524(4) 0.7320(11) 0.058(3) Uani 1 1 d . . .
H36 H 1.0425 0.5164 0.6852 0.069 Uiso 1 1 calc R . .
C37 C 1.1241(5) 0.5871(5) 0.6928(11) 0.065(3) Uani 1 1 d . . .
H37A H 1.1449 0.6189 0.7487 0.078 Uiso 1 1 calc R . .
H37B H 1.1251 0.6043 0.6161 0.078 Uiso 1 1 calc R . .
C38 C 1.1562(4) 0.5539(4) 0.6823(15) 0.087(5) Uani 1 1 d D . .
H38A H 1.1506 0.5327 0.7562 0.104 Uiso 1 1 calc R . .
H38B H 1.1374 0.5249 0.6201 0.104 Uiso 1 1 calc R . .
C39 C 1.2175(7) 0.5851(7) 0.658(2) 0.145(7) Uani 1 1 d DU . .
C40 C 1.3046(7) 0.5816(7) 0.627(3) 0.190(11) Uani 1 1 d D . .
H40A H 1.3178 0.5538 0.6272 0.285 Uiso 1 1 calc R . .
H40B H 1.3254 0.6107 0.6869 0.285 Uiso 1 1 calc R . .
H40C H 1.3117 0.6000 0.5505 0.285 Uiso 1 1 calc R . .
N1 N 0.9227(3) 0.6884(3) 0.6570(7) 0.044(2) Uani 1 1 d . . .
H1A H 0.9432 0.7005 0.7213 0.053 Uiso 1 1 calc R . .
N2 N 0.7904(3) 0.6783(3) 1.0304(8) 0.059(3) Uani 1 1 d . . .
H2A H 0.8254 0.6854 1.0441 0.071 Uiso 1 1 calc R . .
N3 N 1.0002(3) 0.6191(3) 0.9443(7) 0.039(2) Uani 1 1 d . . .
H3 H 1.0108 0.6509 0.9051 0.046 Uiso 1 1 calc R . .
O1 O 0.9089(3) 0.7124(3) 0.4769(6) 0.0549(19) Uani 1 1 d D . .
O2 O 0.9790(3) 0.7767(2) 0.5979(5) 0.0429(17) Uani 1 1 d . . .
O3 O 0.7332(3) 0.7173(2) 1.0209(6) 0.0438(16) Uani 1 1 d . . .
O4 O 0.8142(3) 0.7588(3) 1.1285(7) 0.0519(19) Uani 1 1 d . . .
O5 O 1.0138(4) 0.5813(3) 1.1087(7) 0.073(2) Uani 1 1 d . . .
O6 O 1.0553(3) 0.6780(3) 1.0814(5) 0.0427(17) Uani 1 1 d . . .
O7 O 1.2472(6) 0.6348(5) 0.663(2) 0.250(11) Uani 1 1 d D . .
O8 O 1.2435(5) 0.5525(5) 0.6523(15) 0.164(6) Uani 1 1 d D . .
C41 C 0.8716(8) 0.5989(7) 0.2865(15) 0.124(6) Uani 1 1 d . . .
H11A H 0.9062 0.6018 0.3209 0.187 Uiso 1 1 calc R . .
H11B H 0.8620 0.5761 0.2149 0.187 Uiso 1 1 calc R . .
H11C H 0.8400 0.5803 0.3420 0.187 Uiso 1 1 calc R . .
O9 O 0.8819(4) 0.6564(4) 0.2591(7) 0.099(3) Uani 1 1 d D . .
H9 H 0.885(4) 0.672(5) 0.339(6) 0.149 Uiso 1 1 d D . .

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
C1 0.065(7) 0.037(6) 0.029(6) 0.012(5) 0.007(5) 0.025(5)
C2 0.039(6) 0.036(6) 0.038(6) -0.006(5) -0.012(5) 0.006(5)
C3 0.034(6) 0.041(6) 0.040(7) -0.008(5) -0.010(5) 0.008(5)
C4 0.033(6) 0.035(6) 0.054(8) -0.009(5) -0.004(5) 0.002(5)
C5 0.028(6) 0.038(6) 0.097(11) -0.025(6) -0.002(6) -0.005(5)
C6 0.021(5) 0.051(7) 0.083(9) -0.033(7) -0.008(5) 0.011(5)
C7 0.054(7) 0.058(7) 0.076(9) -0.011(7) 0.003(6) 0.017(6)
C8 0.051(6) 0.030(5) 0.057(7) -0.011(5) 0.009(6) 0.018(5)
C9 0.026(5) 0.020(5) 0.042(6) -0.013(4) -0.003(4) 0.003(4)
C10 0.087(9) 0.047(7) 0.085(10) 0.001(7) 0.009(8) 0.025(6)
C11 0.037(5) 0.026(5) 0.020(5) -0.006(4) 0.006(4) 0.002(4)
C12 0.060(7) 0.029(5) 0.043(7) 0.020(5) 0.007(5) 0.026(5)
C13 0.045(6) 0.027(5) 0.045(7) -0.009(5) 0.006(5) 0.017(5)
C14 0.060(7) 0.022(5) 0.046(7) -0.011(5) -0.001(6) 0.020(5)
C15 0.064(7) 0.056(7) 0.068(8) -0.014(6) -0.013(6) 0.035(6)
C16 0.082(8) 0.019(5) 0.040(7) 0.001(5) 0.022(6) 0.023(5)
C17 0.055(7) 0.046(6) 0.028(6) -0.021(5) 0.002(5) 0.006(5)
C18 0.056(7) 0.062(7) 0.027(6) -0.001(5) 0.018(5) 0.025(6)
C19 0.059(6) 0.036(5) 0.022(5) -0.006(4) -0.008(5) 0.029(5)
C20 0.053(7) 0.039(7) 0.041(7) 0.018(6) 0.015(6) 0.024(6)
C21 0.044(6) 0.029(5) 0.031(6) 0.015(5) 0.010(5) 0.015(5)
C22 0.050(6) 0.035(6) 0.053(7) 0.009(5) 0.001(6) 0.003(5)
C23 0.056(7) 0.047(6) 0.041(7) -0.007(5) -0.006(6) 0.014(5)
C24 0.057(7) 0.074(8) 0.062(8) 0.015(6) 0.006(6) 0.044(6)
C25 0.024(6) 0.078(8) 0.020(6) 0.006(6) -0.008(5) 0.008(6)
C26 0.064(7) 0.044(6) 0.052(7) -0.004(5) 0.001(6) 0.037(6)
C27 0.101(9) 0.047(7) 0.058(8) 0.008(7) -0.014(7) 0.015(7)
C28 0.079(9) 0.090(9) 0.083(10) -0.030(8) -0.007(8) 0.039(8)
C29 0.064(7) 0.075(8) 0.053(8) -0.022(6) -0.032(7) 0.023(6)
C30 0.088(8) 0.053(8) 0.037(8) 0.014(6) 0.013(6) 0.047(7)
C31 0.089(8) 0.034(6) 0.027(6) -0.007(5) -0.015(6) 0.016(6)
C32 0.206(17) 0.077(9) 0.022(7) 0.021(7) 0.023(9) 0.055(10)
C33 0.097(9) 0.091(9) 0.091(10) -0.008(8) -0.039(8) 0.069(8)
C34 0.101(9) 0.064(8) 0.046(7) -0.026(6) -0.025(7) 0.038(7)
C35 0.110(11) 0.072(8) 0.121(14) 0.036(9) 0.036(10) 0.062(8)
C36 0.059(7) 0.040(6) 0.082(10) -0.017(6) -0.006(7) 0.031(6)
C37 0.078(8) 0.061(7) 0.061(8) -0.005(6) 0.012(7) 0.037(7)
C38 0.038(6) 0.051(7) 0.175(14) -0.042(8) 0.003(8) 0.025(6)
C39 0.157(11) 0.117(9) 0.167(11) -0.018(8) 0.020(9) 0.074(9)
C40 0.097(13) 0.131(16) 0.29(3) -0.072(18) 0.046(17) 0.021(11)
N1 0.052(5) 0.034(5) 0.038(5) -0.011(4) -0.010(4) 0.014(4)
N2 0.047(5) 0.056(6) 0.088(7) -0.042(5) -0.011(5) 0.036(5)
N3 0.057(5) 0.028(4) 0.031(5) 0.005(4) 0.000(4) 0.021(4)
O1 0.065(5) 0.047(4) 0.033(5) 0.003(3) -0.015(4) 0.013(4)
O2 0.048(4) 0.031(4) 0.040(4) 0.011(3) 0.010(3) 0.012(3)
O3 0.044(4) 0.044(4) 0.033(4) 0.007(3) 0.001(3) 0.014(3)
O4 0.041(4) 0.050(4) 0.071(5) -0.027(4) -0.015(4) 0.028(3)
O5 0.127(7) 0.054(5) 0.051(5) 0.010(4) -0.009(5) 0.054(5)
O6 0.064(4) 0.034(4) 0.034(4) 0.003(3) 0.000(3) 0.027(3)
O7 0.187(13) 0.083(8) 0.49(3) -0.008(15) 0.077(18) 0.073(9)
O8 0.150(10) 0.096(7) 0.272(18) -0.027(9) 0.047(11) 0.080(8)
C41 0.193(18) 0.110(13) 0.088(12) -0.045(11) -0.046(12) 0.089(13)
O9 0.112(7) 0.095(7) 0.056(6) -0.012(5) -0.001(6) 0.026(6)

_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
C1 C19 1.508(13) . ?
C1 C2 1.574(12) . ?
C1 C11 1.614(13) . ?
C1 H1 1.0000 . ?
C2 C3 1.461(12) . ?
C2 N1 1.482(11) . ?
C2 H2 1.0000 . ?
C3 C4 1.510(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(14) . ?
C4 C9 1.509(13) . ?
C4 H4 1.0000 . ?
C5 C6 1.543(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.455(12) . ?
C6 C7 1.510(15) . ?
C6 H6 1.0000 . ?
C7 C8 1.559(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.552(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.550(13) . ?
C9 C11 1.553(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.561(12) . ?
C11 H11 1.0000 . ?
C12 C13 1.509(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.491(11) . ?
C13 C14 1.565(13) . ?
C13 H13 1.0000 . ?
C14 C19 1.493(12) . ?
C14 C16 1.540(13) . ?
C14 C15 1.548(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C36 1.479(13) . ?
C16 C17 1.586(14) . ?
C16 H16 1.0000 . ?
C17 C18 1.540(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C20 O1 1.198(12) . ?
C20 N1 1.336(12) . ?
C20 O2 1.371(11) . ?
C21 C23 1.473(13) . ?
C21 O2 1.497(10) . ?
C21 C24 1.525(13) . ?
C21 C22 1.533(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O3 1.245(10) . ?
C25 N2 1.311(12) . ?
C25 O4 1.350(11) . ?
C26 C27 1.466(15) . ?
C26 O4 1.493(11) . ?
C26 C29 1.509(14) . ?
C26 C28 1.518(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O5 1.224(12) . ?
C30 N3 1.314(13) . ?
C30 O6 1.371(12) . ?
C31 C32 1.475(17) . ?
C31 C34 1.484(13) . ?
C31 O6 1.495(12) . ?
C31 C33 1.544(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.586(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(14) . ?
C36 H36 1.0000 . ?
C37 C38 1.534(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.461(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O7 1.171(14) . ?
C39 O8 1.375(14) . ?
C40 O8 1.458(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3 0.8800 . ?
C41 O9 1.470(16) . ?
C41 H11A 0.9800 . ?
C41 H11B 0.9800 . ?
C41 H11C 0.9800 . ?
O9 H9 1.00(2) . ?

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
C19 C1 C2 115.7(7) . . ?
C19 C1 C11 107.9(8) . . ?
C2 C1 C11 108.0(8) . . ?
C19 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C11 C1 H1 108.3 . . ?
C3 C2 N1 111.8(8) . . ?
C3 C2 C1 114.0(8) . . ?
N1 C2 C1 111.0(7) . . ?
C3 C2 H2 106.5 . . ?
N1 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C2 C3 C4 115.8(8) . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C9 114.0(9) . . ?
C5 C4 C3 114.9(9) . . ?
C9 C4 C3 110.7(9) . . ?
C5 C4 H4 105.4 . . ?
C9 C4 H4 105.4 . . ?
C3 C4 H4 105.4 . . ?
C4 C5 C6 114.5(10) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N2 C6 C7 107.7(9) . . ?
N2 C6 C5 112.4(9) . . ?
C7 C6 C5 110.6(9) . . ?
N2 C6 H6 108.7 . . ?
C7 C6 H6 108.7 . . ?
C5 C6 H6 108.7 . . ?
C6 C7 C8 112.0(9) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 113.0(9) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C4 C9 C10 111.1(8) . . ?
C4 C9 C8 109.8(8) . . ?
C10 C9 C8 107.3(8) . . ?
C4 C9 C11 107.6(7) . . ?
C10 C9 C11 113.8(8) . . ?
C8 C9 C11 107.2(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 114.8(7) . . ?
C9 C11 C1 110.8(7) . . ?
C12 C11 C1 108.0(7) . . ?
C9 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C1 C11 H11 107.7 . . ?
C13 C12 C11 113.3(7) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 C12 110.6(7) . . ?
N3 C13 C14 112.1(7) . . ?
C12 C13 C14 111.9(8) . . ?
N3 C13 H13 107.3 . . ?
C12 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C19 C14 C16 102.9(8) . . ?
C19 C14 C15 113.1(8) . . ?
C16 C14 C15 110.7(8) . . ?
C19 C14 C13 107.2(7) . . ?
C16 C14 C13 117.5(8) . . ?
C15 C14 C13 105.6(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C16 C14 122.6(8) . . ?
C36 C16 C17 111.3(8) . . ?
C14 C16 C17 101.2(8) . . ?
C36 C16 H16 106.9 . . ?
C14 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
C18 C17 C16 106.3(8) . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C16 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C17 104.4(8) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C14 C19 C1 116.8(8) . . ?
C14 C19 C18 103.7(7) . . ?
C1 C19 C18 116.5(8) . . ?
C14 C19 H19 106.3 . . ?
C1 C19 H19 106.3 . . ?
C18 C19 H19 106.3 . . ?
O1 C20 N1 125.4(9) . . ?
O1 C20 O2 126.0(9) . . ?
N1 C20 O2 108.7(10) . . ?
C23 C21 O2 110.2(7) . . ?
C23 C21 C24 115.8(9) . . ?
O2 C21 C24 109.2(7) . . ?
C23 C21 C22 111.9(8) . . ?
O2 C21 C22 100.4(7) . . ?
C24 C21 C22 108.2(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 N2 124.6(9) . . ?
O3 C25 O4 121.1(11) . . ?
N2 C25 O4 114.3(9) . . ?
C27 C26 O4 109.5(9) . . ?
C27 C26 C29 113.2(9) . . ?
O4 C26 C29 101.2(8) . . ?
C27 C26 C28 112.4(10) . . ?
O4 C26 C28 109.7(8) . . ?
C29 C26 C28 110.3(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 N3 125.9(11) . . ?
O5 C30 O6 123.8(11) . . ?
N3 C30 O6 110.2(9) . . ?
C32 C31 C34 108.3(10) . . ?
C32 C31 O6 110.5(9) . . ?
C34 C31 O6 102.2(8) . . ?
C32 C31 C33 114.6(10) . . ?
C34 C31 C33 111.5(10) . . ?
O6 C31 C33 109.0(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C36 C37 111.5(8) . . ?
C16 C36 C35 111.3(9) . . ?
C37 C36 C35 106.0(9) . . ?
C16 C36 H36 109.3 . . ?
C37 C36 H36 109.3 . . ?
C35 C36 H36 109.3 . . ?
C36 C37 C38 115.5(9) . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 119.1(11) . . ?
C39 C38 H38A 107.5 . . ?
C37 C38 H38A 107.5 . . ?
C39 C38 H38B 107.5 . . ?
C37 C38 H38B 107.5 . . ?
H38A C38 H38B 107.0 . . ?
O7 C39 O8 117.3(15) . . ?
O7 C39 C38 125.5(16) . . ?
O8 C39 C38 115.7(13) . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 N1 C2 120.2(8) . . ?
C20 N1 H1A 119.9 . . ?
C2 N1 H1A 119.9 . . ?
C25 N2 C6 121.9(8) . . ?
C25 N2 H2A 119.1 . . ?
C6 N2 H2A 119.1 . . ?
C30 N3 C13 121.4(8) . . ?
C30 N3 H3 119.3 . . ?
C13 N3 H3 119.3 . . ?
C20 O2 C21 118.3(7) . . ?
C25 O4 C26 125.5(8) . . ?
C30 O6 C31 119.5(7) . . ?
C39 O8 C40 117.8(13) . . ?
O9 C41 H11A 109.5 . . ?
O9 C41 H11B 109.5 . . ?
H11A C41 H11B 109.5 . . ?
O9 C41 H11C 109.5 . . ?
H11A C41 H11C 109.5 . . ?
H11B C41 H11C 109.5 . . ?
C41 O9 H9 100(9) . . ?

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
C19 C1 C2 C3 -168.2(8) . . . . ?
C11 C1 C2 C3 -47.2(10) . . . . ?
C19 C1 C2 N1 -40.8(11) . . . . ?
C11 C1 C2 N1 80.2(9) . . . . ?
N1 C2 C3 C4 -77.4(11) . . . . ?
C1 C2 C3 C4 49.6(11) . . . . ?
C2 C3 C4 C5 172.8(8) . . . . ?
C2 C3 C4 C9 -56.3(11) . . . . ?
C9 C4 C5 C6 52.4(11) . . . . ?
C3 C4 C5 C6 -178.4(9) . . . . ?
C4 C5 C6 N2 69.2(12) . . . . ?
C4 C5 C6 C7 -51.2(11) . . . . ?
N2 C6 C7 C8 -71.8(11) . . . . ?
C5 C6 C7 C8 51.4(11) . . . . ?
C6 C7 C8 C9 -54.2(11) . . . . ?
C5 C4 C9 C10 67.1(11) . . . . ?
C3 C4 C9 C10 -64.3(10) . . . . ?
C5 C4 C9 C8 -51.5(10) . . . . ?
C3 C4 C9 C8 177.2(7) . . . . ?
C5 C4 C9 C11 -167.8(8) . . . . ?
C3 C4 C9 C11 60.8(9) . . . . ?
C7 C8 C9 C4 52.5(10) . . . . ?
C7 C8 C9 C10 -68.4(10) . . . . ?
C7 C8 C9 C11 169.1(7) . . . . ?
C4 C9 C11 C12 175.1(8) . . . . ?
C10 C9 C11 C12 -61.3(11) . . . . ?
C8 C9 C11 C12 57.1(10) . . . . ?
C4 C9 C11 C1 -62.3(9) . . . . ?
C10 C9 C11 C1 61.3(10) . . . . ?
C8 C9 C11 C1 179.7(7) . . . . ?
C19 C1 C11 C9 -179.9(7) . . . . ?
C2 C1 C11 C9 54.4(9) . . . . ?
C19 C1 C11 C12 -53.4(9) . . . . ?
C2 C1 C11 C12 -179.2(7) . . . . ?
C9 C11 C12 C13 179.6(7) . . . . ?
C1 C11 C12 C13 55.5(10) . . . . ?
C11 C12 C13 N3 68.7(10) . . . . ?
C11 C12 C13 C14 -57.1(10) . . . . ?
N3 C13 C14 C19 -70.4(9) . . . . ?
C12 C13 C14 C19 54.5(9) . . . . ?
N3 C13 C14 C16 44.7(10) . . . . ?
C12 C13 C14 C16 169.7(7) . . . . ?
N3 C13 C14 C15 168.7(7) . . . . ?
C12 C13 C14 C15 -66.3(9) . . . . ?
C19 C14 C16 C36 -165.5(9) . . . . ?
C15 C14 C16 C36 -44.4(13) . . . . ?
C13 C14 C16 C36 77.0(11) . . . . ?
C19 C14 C16 C17 -41.0(8) . . . . ?
C15 C14 C16 C17 80.0(9) . . . . ?
C13 C14 C16 C17 -158.6(7) . . . . ?
C36 C16 C17 C18 152.3(8) . . . . ?
C14 C16 C17 C18 20.5(9) . . . . ?
C16 C17 C18 C19 6.9(10) . . . . ?
C16 C14 C19 C1 176.6(8) . . . . ?
C15 C14 C19 C1 57.2(11) . . . . ?
C13 C14 C19 C1 -58.8(10) . . . . ?
C16 C14 C19 C18 47.0(9) . . . . ?
C15 C14 C19 C18 -72.5(10) . . . . ?
C13 C14 C19 C18 171.5(8) . . . . ?
C2 C1 C19 C14 -179.2(8) . . . . ?
C11 C1 C19 C14 59.7(10) . . . . ?
C2 C1 C19 C18 -55.9(11) . . . . ?
C11 C1 C19 C18 -177.0(7) . . . . ?
C17 C18 C19 C14 -32.9(10) . . . . ?
C17 C18 C19 C1 -162.8(7) . . . . ?
C14 C16 C36 C37 -176.3(9) . . . . ?
C17 C16 C36 C37 64.0(11) . . . . ?
C14 C16 C36 C35 -58.1(13) . . . . ?
C17 C16 C36 C35 -177.9(9) . . . . ?
C16 C36 C37 C38 -168.9(11) . . . . ?
C35 C36 C37 C38 69.7(13) . . . . ?
C36 C37 C38 C39 -173.4(15) . . . . ?
C37 C38 C39 O7 13(4) . . . . ?
C37 C38 C39 O8 178.5(16) . . . . ?
O1 C20 N1 C2 -0.4(15) . . . . ?
O2 C20 N1 C2 -179.1(7) . . . . ?
C3 C2 N1 C20 -87.1(11) . . . . ?
C1 C2 N1 C20 144.4(9) . . . . ?
O3 C25 N2 C6 -15.1(16) . . . . ?
O4 C25 N2 C6 164.4(9) . . . . ?
C7 C6 N2 C25 -136.2(10) . . . . ?
C5 C6 N2 C25 101.7(12) . . . . ?
O5 C30 N3 C13 5.9(16) . . . . ?
O6 C30 N3 C13 -175.7(7) . . . . ?
C12 C13 N3 C30 93.4(10) . . . . ?
C14 C13 N3 C30 -141.0(9) . . . . ?
O1 C20 O2 C21 -18.1(13) . . . . ?
N1 C20 O2 C21 160.6(7) . . . . ?
C23 C21 O2 C20 -57.0(10) . . . . ?
C24 C21 O2 C20 71.2(10) . . . . ?
C22 C21 O2 C20 -175.2(7) . . . . ?
O3 C25 O4 C26 -0.8(14) . . . . ?
N2 C25 O4 C26 179.7(9) . . . . ?
C27 C26 O4 C25 -66.4(12) . . . . ?
C29 C26 O4 C25 173.9(9) . . . . ?
C28 C26 O4 C25 57.3(13) . . . . ?
O5 C30 O6 C31 0.1(14) . . . . ?
N3 C30 O6 C31 -178.3(8) . . . . ?
C32 C31 O6 C30 -61.3(12) . . . . ?
C34 C31 O6 C30 -176.4(8) . . . . ?
C33 C31 O6 C30 65.5(11) . . . . ?
O7 C39 O8 C40 -13(3) . . . . ?
C38 C39 O8 C40 179.6(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.064