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

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_bl116c2m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C208 H168 Cl0 N16 O24'
_chemical_formula_weight         3275.58

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'

_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                   7.8968(11)
_cell_length_b                   31.810(4)
_cell_length_c                   16.8438(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.408(5)
_cell_angle_gamma                90.00
_cell_volume                     4079.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32299
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7185
_reflns_number_gt                5746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  Shelxtl

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1050P)²+15.6150P] where P=(Fo²+2Fc²)/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         7185
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1140
_refine_ls_wR_factor_ref         0.2750
_refine_ls_wR_factor_gt          0.2646
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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
O1 O 0.5626 -0.1452 0.7768 0.012 Uani 1 1 d . . .
O2 O 0.3456 -0.1116 0.6404 0.014 Uani 1 1 d . . .
O3 O 0.2971 -0.0294 0.6249 0.014 Uani 1 1 d . . .
O4 O 1.1918 0.0699 1.3203 0.014 Uani 1 1 d . . .
O5 O 1.1361 0.1512 1.3076 0.015 Uani 1 1 d . . .
O10 O 0.9382 0.1873 1.1676 0.016 Uani 1 1 d . . .
N1 N 1.1665 -0.0045 1.2463 0.013 Uani 1 1 d . . .
N2 N 1.1116 -0.0734 1.1875 0.016 Uani 1 1 d . . .
N3 N 0.9231 -0.1261 1.0684 0.016 Uani 1 1 d . . .
N4 N 0.7167 -0.1370 0.9377 0.016 Uani 1 1 d . . .
C1 C 1.0423 0.0118 1.1832 0.013 Uani 1 1 d . . .
C2 C 0.9494 -0.0134 1.1181 0.009 Uani 1 1 d . . .
C3 C 0.9894 -0.0566 1.1250 0.012 Uani 1 1 d . . .
C4 C 0.8921 -0.0848 1.0598 0.011 Uani 1 1 d . . .
C5 C 0.7720 -0.0673 0.9904 0.012 Uani 1 1 d . . .
C6 C 0.6890 -0.0957 0.9276 0.011 Uani 1 1 d . . .
C7 C 0.7359 -0.0235 0.9836 0.010 Uani 1 1 d . . .
C8 C 0.8245 0.0036 1.0484 0.010 Uani 1 1 d . . .
C9 C 0.7936 0.0474 1.0441 0.009 Uani 1 1 d . . .
C10 C 0.8849 0.0745 1.1105 0.011 Uani 1 1 d . . .
C11 C 1.0035 0.0568 1.1817 0.011 Uani 1 1 d . . .
C12 C 1.0828 0.0838 1.2481 0.011 Uani 1 1 d . . .
C13 C 0.6142 -0.0074 0.9135 0.009 Uani 1 1 d . . .
C14 C 0.5342 -0.0352 0.8456 0.010 Uani 1 1 d . . .
C15 C 0.5753 -0.0790 0.8509 0.011 Uani 1 1 d . . .
C16 C 0.5119 -0.1044 0.7807 0.011 Uani 1 1 d . . .
C17 C 0.4436 -0.1757 0.7938 0.019 Uani 1 1 d . . .
H17A H 0.3319 -0.1732 0.7538 0.029 Uiso 1 1 calc R . .
H17B H 0.4291 -0.1709 0.8479 0.029 Uiso 1 1 calc R . .
H17C H 0.4900 -0.2034 0.7911 0.029 Uiso 1 1 calc R . .
C18 C 0.4592 -0.1179 0.5886 0.016 Uani 1 1 d . . .
H18A H 0.5684 -0.1295 0.6202 0.025 Uiso 1 1 calc R . .
H18B H 0.4807 -0.0915 0.5655 0.025 Uiso 1 1 calc R . .
H18C H 0.4051 -0.1369 0.5450 0.025 Uiso 1 1 calc R . .
C19 C 0.4139 -0.0074 0.5877 0.023 Uani 1 1 d . . .
H19A H 0.5310 -0.0180 0.6092 0.034 Uiso 1 1 calc R . .
H19B H 0.4114 0.0220 0.5998 0.034 Uiso 1 1 calc R . .
H19C H 0.3777 -0.0115 0.5292 0.034 Uiso 1 1 calc R . .
C20 C 0.3771 -0.0443 0.7030 0.012 Uani 1 1 d . . .
C21 C 0.4117 -0.0866 0.7087 0.013 Uani 1 1 d . . .
C22 C 0.4248 -0.0178 0.7724 0.014 Uani 1 1 d . . .
C23 C 0.3748 0.0269 0.7711 0.013 Uani 1 1 d . . .
C24 C 0.2448 0.0435 0.7059 0.018 Uani 1 1 d . . .
H24 H 0.1809 0.0253 0.6657 0.022 Uiso 1 1 calc R . .
C25 C 0.2078 0.0857 0.6989 0.018 Uani 1 1 d . . .
C26 C 0.2931 0.1122 0.7626 0.018 Uani 1 1 d . . .
H26 H 0.2686 0.1409 0.7588 0.022 Uiso 1 1 calc R . .
C27 C 0.4155 0.0965 0.8326 0.012 Uani 1 1 d . . .
C28 C 0.4574 0.0534 0.8374 0.011 Uani 1 1 d . . .
C29 C 0.5822 0.0365 0.9087 0.010 Uani 1 1 d . . .
C30 C -0.0299 0.0704 0.5662 0.026 Uani 1 1 d . . .
H30A H 0.0431 0.0508 0.5470 0.039 Uiso 1 1 calc R . .
H30B H -0.1103 0.0834 0.5198 0.039 Uiso 1 1 calc R . .
H30C H -0.0948 0.0557 0.5984 0.039 Uiso 1 1 calc R . .
C31 C 0.0854 0.1041 0.6193 0.025 Uani 1 1 d . . .
C32 C 0.2044 0.1232 0.5719 0.046 Uani 1 1 d . . .
H32A H 0.1351 0.1327 0.5191 0.069 Uiso 1 1 calc R . .
H32B H 0.2870 0.1025 0.5643 0.069 Uiso 1 1 calc R . .
H32C H 0.2667 0.1466 0.6021 0.069 Uiso 1 1 calc R . .
C33 C -0.0393 0.1372 0.6383 0.041 Uani 1 1 d . . .
H33A H -0.1272 0.1442 0.5887 0.062 Uiso 1 1 calc R . .
H33B H 0.0261 0.1620 0.6601 0.062 Uiso 1 1 calc R . .
H33C H -0.0950 0.1262 0.6781 0.062 Uiso 1 1 calc R . .
C34 C 0.5093 0.1248 0.8988 0.013 Uani 1 1 d . . .
C35 C 0.6364 0.1083 0.9673 0.012 Uani 1 1 d . . .
C36 C 0.6707 0.0639 0.9733 0.011 Uani 1 1 d . . .
C37 C 0.7303 0.1360 1.0296 0.012 Uani 1 1 d . . .
C38 C 0.8570 0.1191 1.1029 0.013 Uani 1 1 d . . .
C39 C 1.0533 0.1263 1.2414 0.014 Uani 1 1 d . . .
C40 C 0.9526 0.1444 1.1693 0.013 Uani 1 1 d . . .
C43 C 0.6959 0.1794 1.0192 0.017 Uani 1 1 d . . .
H43 H 0.7605 0.1979 1.0585 0.021 Uiso 1 1 calc R . .
C44 C 0.5688 0.1957 0.9523 0.016 Uani 1 1 d . . .
C45 C 0.4753 0.1677 0.8946 0.016 Uani 1 1 d . . .
H45 H 0.3858 0.1779 0.8513 0.019 Uiso 1 1 calc R . .
C46 C 0.4185 0.2567 0.8655 0.035 Uani 1 1 d . . .
H46A H 0.4083 0.2868 0.8639 0.053 Uiso 1 1 calc R . .
H46B H 0.3052 0.2445 0.8609 0.053 Uiso 1 1 calc R . .
H46C H 0.4623 0.2474 0.8205 0.053 Uiso 1 1 calc R . .
C47 C 0.5450 0.2433 0.9466 0.021 Uani 1 1 d . . .
C48 C 0.7226 0.2648 0.9515 0.040 Uani 1 1 d . . .
H48A H 0.8011 0.2602 1.0051 0.061 Uiso 1 1 calc R . .
H48B H 0.7046 0.2945 0.9423 0.061 Uiso 1 1 calc R . .
H48C H 0.7727 0.2532 0.9103 0.061 Uiso 1 1 calc R . .
C49 C 0.4744 0.2586 1.0170 0.044 Uani 1 1 d . . .
H49A H 0.3570 0.2482 1.0097 0.066 Uiso 1 1 calc R . .
H49B H 0.4734 0.2887 1.0177 0.066 Uiso 1 1 calc R . .
H49C H 0.5481 0.2484 1.0683 0.066 Uiso 1 1 calc R . .
C50 C 1.1019 0.0541 1.3766 0.024 Uani 1 1 d . . .
H50A H 1.0384 0.0291 1.3543 0.037 Uiso 1 1 calc R . .
H50B H 1.0211 0.0749 1.3857 0.037 Uiso 1 1 calc R . .
H50C H 1.1853 0.0475 1.4279 0.037 Uiso 1 1 calc R . .
C51 C 1.0220 0.1721 1.3483 0.017 Uani 1 1 d . . .
H51A H 0.9437 0.1519 1.3621 0.026 Uiso 1 1 calc R . .
H51B H 0.9550 0.1931 1.3125 0.026 Uiso 1 1 calc R . .
H51C H 1.0908 0.1852 1.3977 0.026 Uiso 1 1 calc R . .
C52 C 0.8292 -0.1493 1.0070 0.016 Uani 1 1 d . . .
H52 H 0.8446 -0.1782 1.0135 0.019 Uiso 1 1 calc R . .
C53 C 1.1950 -0.0459 1.2430 0.013 Uani 1 1 d . . .
H53 H 1.2853 -0.0567 1.2854 0.016 Uiso 1 1 calc R . .
C100 C 1.0948 0.2099 1.1687 0.019 Uani 1 1 d . . .
H10A H 1.1435 0.1994 1.1260 0.029 Uiso 1 1 calc R . .
H10B H 1.1785 0.2063 1.2212 0.029 Uiso 1 1 calc R . .
H10C H 1.0679 0.2392 1.1595 0.029 Uiso 1 1 calc R . .


_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
O1 C16 1.3625 . ?
O1 C17 1.4315 . ?
O2 C21 1.3818 . ?
O2 C18 1.4229 . ?
O3 C20 1.3831 . ?
O3 C19 1.4288 . ?
O4 C12 1.3628 . ?
O4 C50 1.4199 . ?
O5 C39 1.3813 . ?
O5 C51 1.4324 . ?
O10 C40 1.3695 . ?
O10 C100 1.4266 . ?
N1 C53 1.3392 . ?
N1 C1 1.3444 . ?
N2 C53 1.3202 . ?
N2 C3 1.3356 . ?
N3 C52 1.3261 . ?
N3 C4 1.3347 . ?
N4 C52 1.3238 . ?
N4 C6 1.3365 . ?
C1 C2 1.3971 . ?
C1 C11 1.4646 . ?
C2 C3 1.4088 . ?
C2 C8 1.4242 . ?
C3 C4 1.4673 . ?
C4 C5 1.4105 . ?
C5 C6 1.4124 . ?
C5 C7 1.4208 . ?
C6 C15 1.4637 . ?
C7 C13 1.4055 . ?
C7 C8 1.4213 . ?
C8 C9 1.4124 . ?
C9 C36 1.4219 . ?
C9 C10 1.4437 . ?
C10 C11 1.4265 . ?
C10 C38 1.4365 . ?
C11 C12 1.4176 . ?
C12 C39 1.3709 . ?
C13 C29 1.4175 . ?
C13 C14 1.4507 . ?
C14 C22 1.4181 . ?
C14 C15 1.4269 . ?
C15 C16 1.4099 . ?
C16 C21 1.3817 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.3716 . ?
C20 C22 1.4076 . ?
C22 C23 1.4756 . ?
C23 C24 1.3916 . ?
C23 C28 1.4119 . ?
C24 C25 1.3712 . ?
C24 H24 0.9300 . ?
C25 C26 1.3916 . ?
C25 C31 1.5452 . ?
C26 C27 1.4030 . ?
C26 H26 0.9300 . ?
C27 C28 1.4069 . ?
C27 C34 1.4727 . ?
C28 C29 1.4409 . ?
C29 C36 1.4256 . ?
C30 C31 1.5328 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.5139 . ?
C31 C33 1.5329 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C45 1.3880 . ?
C34 C35 1.4134 . ?
C35 C37 1.4205 . ?
C35 C36 1.4362 . ?
C37 C43 1.4066 . ?
C37 C38 1.4695 . ?
C38 C40 1.4205 . ?
C39 C40 1.3872 . ?
C43 C44 1.3951 . ?
C43 H43 0.9300 . ?
C44 C45 1.3772 . ?
C44 C47 1.5281 . ?
C45 H45 0.9300 . ?
C46 C47 1.5240 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.5179 . ?
C47 C48 1.5429 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?

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
C16 O1 C17 114.7 . . ?
C21 O2 C18 115.6 . . ?
C20 O3 C19 113.6 . . ?
C12 O4 C50 113.7 . . ?
C39 O5 C51 115.4 . . ?
C40 O10 C100 115.8 . . ?
C53 N1 C1 116.3 . . ?
C53 N2 C3 114.5 . . ?
C52 N3 C4 114.6 . . ?
C52 N4 C6 116.8 . . ?
N1 C1 C2 121.3 . . ?
N1 C1 C11 119.8 . . ?
C2 C1 C11 118.9 . . ?
C1 C2 C3 115.8 . . ?
C1 C2 C8 122.2 . . ?
C3 C2 C8 122.0 . . ?
N2 C3 C2 123.6 . . ?
N2 C3 C4 118.1 . . ?
C2 C3 C4 118.3 . . ?
N3 C4 C5 122.8 . . ?
N3 C4 C3 118.4 . . ?
C5 C4 C3 118.8 . . ?
C4 C5 C6 116.4 . . ?
C4 C5 C7 122.1 . . ?
C6 C5 C7 121.6 . . ?
N4 C6 C5 120.4 . . ?
N4 C6 C15 120.7 . . ?
C5 C6 C15 118.9 . . ?
C13 C7 C5 120.1 . . ?
C13 C7 C8 120.8 . . ?
C5 C7 C8 119.1 . . ?
C9 C8 C7 121.1 . . ?
C9 C8 C2 119.3 . . ?
C7 C8 C2 119.6 . . ?
C8 C9 C36 118.5 . . ?
C8 C9 C10 120.3 . . ?
C36 C9 C10 121.2 . . ?
C11 C10 C38 121.0 . . ?
C11 C10 C9 119.8 . . ?
C38 C10 C9 119.2 . . ?
C12 C11 C10 118.6 . . ?
C12 C11 C1 122.2 . . ?
C10 C11 C1 119.2 . . ?
O4 C12 C39 116.6 . . ?
O4 C12 C11 123.3 . . ?
C39 C12 C11 120.1 . . ?
C7 C13 C29 118.6 . . ?
C7 C13 C14 119.9 . . ?
C29 C13 C14 121.4 . . ?
C22 C14 C15 120.8 . . ?
C22 C14 C13 119.0 . . ?
C15 C14 C13 120.1 . . ?
C16 C15 C14 118.9 . . ?
C16 C15 C6 122.0 . . ?
C14 C15 C6 119.0 . . ?
O1 C16 C21 117.1 . . ?
O1 C16 C15 122.9 . . ?
C21 C16 C15 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 O3 115.7 . . ?
C21 C20 C22 121.7 . . ?
O3 C20 C22 122.6 . . ?
C20 C21 C16 121.4 . . ?
C20 C21 O2 118.9 . . ?
C16 C21 O2 119.7 . . ?
C20 C22 C14 117.0 . . ?
C20 C22 C23 123.6 . . ?
C14 C22 C23 119.3 . . ?
C24 C23 C28 119.1 . . ?
C24 C23 C22 121.0 . . ?
C28 C23 C22 119.9 . . ?
C25 C24 C23 122.3 . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.7 . . ?
C24 C25 C31 121.1 . . ?
C26 C25 C31 120.1 . . ?
C25 C26 C27 121.0 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.7 . . ?
C26 C27 C34 120.9 . . ?
C28 C27 C34 119.3 . . ?
C27 C28 C23 118.9 . . ?
C27 C28 C29 120.7 . . ?
C23 C28 C29 120.4 . . ?
C13 C29 C36 121.0 . . ?
C13 C29 C28 119.3 . . ?
C36 C29 C28 119.7 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C30 109.2 . . ?
C32 C31 C33 110.9 . . ?
C30 C31 C33 106.8 . . ?
C32 C31 C25 106.1 . . ?
C30 C31 C25 112.2 . . ?
C33 C31 C25 111.6 . . ?
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 . . ?
C45 C34 C35 119.6 . . ?
C45 C34 C27 120.7 . . ?
C35 C34 C27 119.7 . . ?
C34 C35 C37 119.3 . . ?
C34 C35 C36 120.3 . . ?
C37 C35 C36 120.4 . . ?
C9 C36 C29 120.1 . . ?
C9 C36 C35 119.7 . . ?
C29 C36 C35 120.2 . . ?
C43 C37 C35 118.1 . . ?
C43 C37 C38 122.0 . . ?
C35 C37 C38 119.9 . . ?
C40 C38 C10 116.9 . . ?
C40 C38 C37 123.8 . . ?
C10 C38 C37 119.4 . . ?
C12 C39 O5 117.7 . . ?
C12 C39 C40 121.7 . . ?
O5 C39 C40 120.5 . . ?
O10 C40 C39 117.1 . . ?
O10 C40 C38 121.5 . . ?
C39 C40 C38 121.1 . . ?
C44 C43 C37 122.6 . . ?
C44 C43 H43 118.7 . . ?
C37 C43 H43 118.7 . . ?
C45 C44 C43 117.7 . . ?
C45 C44 C47 124.3 . . ?
C43 C44 C47 118.0 . . ?
C44 C45 C34 122.5 . . ?
C44 C45 H45 118.7 . . ?
C34 C45 H45 118.7 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C46 108.8 . . ?
C49 C47 C44 109.4 . . ?
C46 C47 C44 112.0 . . ?
C49 C47 C48 109.5 . . ?
C46 C47 C48 107.1 . . ?
C44 C47 C48 110.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 N3 128.9 . . ?
N4 C52 H52 115.5 . . ?
N3 C52 H52 115.5 . . ?
N2 C53 N1 128.4 . . ?
N2 C53 H53 115.8 . . ?
N1 C53 H53 115.8 . . ?
O10 C100 H10A 109.5 . . ?
O10 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O10 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

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
C53 N1 C1 C2 -0.1 . . . . ?
C53 N1 C1 C11 -179.7 . . . . ?
N1 C1 C2 C3 2.5 . . . . ?
C11 C1 C2 C3 -177.9 . . . . ?
N1 C1 C2 C8 -176.4 . . . . ?
C11 C1 C2 C8 3.1 . . . . ?
C53 N2 C3 C2 -0.7 . . . . ?
C53 N2 C3 C4 179.1 . . . . ?
C1 C2 C3 N2 -2.2 . . . . ?
C8 C2 C3 N2 176.8 . . . . ?
C1 C2 C3 C4 178.1 . . . . ?
C8 C2 C3 C4 -3.0 . . . . ?
C52 N3 C4 C5 -1.2 . . . . ?
C52 N3 C4 C3 179.7 . . . . ?
N2 C3 C4 N3 3.7 . . . . ?
C2 C3 C4 N3 -176.5 . . . . ?
N2 C3 C4 C5 -175.4 . . . . ?
C2 C3 C4 C5 4.4 . . . . ?
N3 C4 C5 C6 -2.3 . . . . ?
C3 C4 C5 C6 176.7 . . . . ?
N3 C4 C5 C7 177.7 . . . . ?
C3 C4 C5 C7 -3.2 . . . . ?
C52 N4 C6 C5 -2.6 . . . . ?
C52 N4 C6 C15 176.1 . . . . ?
C4 C5 C6 N4 4.3 . . . . ?
C7 C5 C6 N4 -175.8 . . . . ?
C4 C5 C6 C15 -174.5 . . . . ?
C7 C5 C6 C15 5.5 . . . . ?
C4 C5 C7 C13 -179.5 . . . . ?
C6 C5 C7 C13 0.5 . . . . ?
C4 C5 C7 C8 0.5 . . . . ?
C6 C5 C7 C8 -179.5 . . . . ?
C13 C7 C8 C9 -0.4 . . . . ?
C5 C7 C8 C9 179.6 . . . . ?
C13 C7 C8 C2 -178.9 . . . . ?
C5 C7 C8 C2 1.1 . . . . ?
C1 C2 C8 C9 0.6 . . . . ?
C3 C2 C8 C9 -178.3 . . . . ?
C1 C2 C8 C7 179.1 . . . . ?
C3 C2 C8 C7 0.3 . . . . ?
C7 C8 C9 C36 0.3 . . . . ?
C2 C8 C9 C36 178.9 . . . . ?
C7 C8 C9 C10 -179.9 . . . . ?
C2 C8 C9 C10 -1.4 . . . . ?
C8 C9 C10 C11 -1.6 . . . . ?
C36 C9 C10 C11 178.1 . . . . ?
C8 C9 C10 C38 177.3 . . . . ?
C36 C9 C10 C38 -3.0 . . . . ?
C38 C10 C11 C12 5.1 . . . . ?
C9 C10 C11 C12 -176.0 . . . . ?
C38 C10 C11 C1 -173.6 . . . . ?
C9 C10 C11 C1 5.3 . . . . ?
N1 C1 C11 C12 -5.1 . . . . ?
C2 C1 C11 C12 175.3 . . . . ?
N1 C1 C11 C10 173.5 . . . . ?
C2 C1 C11 C10 -6.0 . . . . ?
C50 O4 C12 C39 98.5 . . . . ?
C50 O4 C12 C11 -82.4 . . . . ?
C10 C11 C12 O4 177.0 . . . . ?
C1 C11 C12 O4 -4.3 . . . . ?
C10 C11 C12 C39 -3.8 . . . . ?
C1 C11 C12 C39 174.8 . . . . ?
C5 C7 C13 C29 -179.7 . . . . ?
C8 C7 C13 C29 0.3 . . . . ?
C5 C7 C13 C14 -4.2 . . . . ?
C8 C7 C13 C14 175.8 . . . . ?
C7 C13 C14 C22 -174.0 . . . . ?
C29 C13 C14 C22 1.4 . . . . ?
C7 C13 C14 C15 1.7 . . . . ?
C29 C13 C14 C15 177.1 . . . . ?
C22 C14 C15 C16 2.8 . . . . ?
C13 C14 C15 C16 -172.8 . . . . ?
C22 C14 C15 C6 179.9 . . . . ?
C13 C14 C15 C6 4.2 . . . . ?
N4 C6 C15 C16 -9.6 . . . . ?
C5 C6 C15 C16 169.2 . . . . ?
N4 C6 C15 C14 173.5 . . . . ?
C5 C6 C15 C14 -7.8 . . . . ?
C17 O1 C16 C21 -90.8 . . . . ?
C17 O1 C16 C15 97.6 . . . . ?
C14 C15 C16 O1 171.4 . . . . ?
C6 C15 C16 O1 -5.5 . . . . ?
C14 C15 C16 C21 -0.1 . . . . ?
C6 C15 C16 C21 -177.0 . . . . ?
C19 O3 C20 C21 -103.9 . . . . ?
C19 O3 C20 C22 74.4 . . . . ?
O3 C20 C21 C16 171.2 . . . . ?
C22 C20 C21 C16 -7.2 . . . . ?
O3 C20 C21 O2 -8.3 . . . . ?
C22 C20 C21 O2 173.3 . . . . ?
O1 C16 C21 C20 -169.8 . . . . ?
C15 C16 C21 C20 2.2 . . . . ?
O1 C16 C21 O2 9.7 . . . . ?
C15 C16 C21 O2 -178.4 . . . . ?
C18 O2 C21 C20 92.4 . . . . ?
C18 O2 C21 C16 -87.1 . . . . ?
C21 C20 C22 C14 9.6 . . . . ?
O3 C20 C22 C14 -168.6 . . . . ?
C21 C20 C22 C23 -173.6 . . . . ?
O3 C20 C22 C23 8.2 . . . . ?
C15 C14 C22 C20 -7.4 . . . . ?
C13 C14 C22 C20 168.3 . . . . ?
C15 C14 C22 C23 175.6 . . . . ?
C13 C14 C22 C23 -8.7 . . . . ?
C20 C22 C23 C24 14.4 . . . . ?
C14 C22 C23 C24 -168.9 . . . . ?
C20 C22 C23 C28 -166.7 . . . . ?
C14 C22 C23 C28 10.1 . . . . ?
C28 C23 C24 C25 7.7 . . . . ?
C22 C23 C24 C25 -173.3 . . . . ?
C23 C24 C25 C26 -5.4 . . . . ?
C23 C24 C25 C31 169.8 . . . . ?
C24 C25 C26 C27 0.4 . . . . ?
C31 C25 C26 C27 -174.9 . . . . ?
C25 C26 C27 C28 2.2 . . . . ?
C25 C26 C27 C34 178.2 . . . . ?
C26 C27 C28 C23 0.1 . . . . ?
C34 C27 C28 C23 -176.0 . . . . ?
C26 C27 C28 C29 -179.8 . . . . ?
C34 C27 C28 C29 4.1 . . . . ?
C24 C23 C28 C27 -4.8 . . . . ?
C22 C23 C28 C27 176.2 . . . . ?
C24 C23 C28 C29 175.0 . . . . ?
C22 C23 C28 C29 -4.0 . . . . ?
C7 C13 C29 C36 -0.2 . . . . ?
C14 C13 C29 C36 -175.6 . . . . ?
C7 C13 C29 C28 -179.8 . . . . ?
C14 C13 C29 C28 4.7 . . . . ?
C27 C28 C29 C13 176.5 . . . . ?
C23 C28 C29 C13 -3.3 . . . . ?
C27 C28 C29 C36 -3.1 . . . . ?
C23 C28 C29 C36 177.0 . . . . ?
C24 C25 C31 C32 -100.3 . . . . ?
C26 C25 C31 C32 74.9 . . . . ?
C24 C25 C31 C30 18.9 . . . . ?
C26 C25 C31 C30 -165.9 . . . . ?
C24 C25 C31 C33 138.7 . . . . ?
C26 C25 C31 C33 -46.1 . . . . ?
C26 C27 C34 C45 1.8 . . . . ?
C28 C27 C34 C45 177.8 . . . . ?
C26 C27 C34 C35 -177.8 . . . . ?
C28 C27 C34 C35 -1.8 . . . . ?
C45 C34 C35 C37 -1.6 . . . . ?
C27 C34 C35 C37 178.0 . . . . ?
C45 C34 C35 C36 178.8 . . . . ?
C27 C34 C35 C36 -1.6 . . . . ?
C8 C9 C36 C29 -0.2 . . . . ?
C10 C9 C36 C29 -179.9 . . . . ?
C8 C9 C36 C35 179.9 . . . . ?
C10 C9 C36 C35 0.2 . . . . ?
C13 C29 C36 C9 0.1 . . . . ?
C28 C29 C36 C9 179.8 . . . . ?
C13 C29 C36 C35 -180.0 . . . . ?
C28 C29 C36 C35 -0.3 . . . . ?
C34 C35 C36 C9 -177.4 . . . . ?
C37 C35 C36 C9 3.0 . . . . ?
C34 C35 C36 C29 2.7 . . . . ?
C37 C35 C36 C29 -176.9 . . . . ?
C34 C35 C37 C43 -1.8 . . . . ?
C36 C35 C37 C43 177.8 . . . . ?
C34 C35 C37 C38 177.2 . . . . ?
C36 C35 C37 C38 -3.2 . . . . ?
C11 C10 C38 C40 0.0 . . . . ?
C9 C10 C38 C40 -178.8 . . . . ?
C11 C10 C38 C37 -178.4 . . . . ?
C9 C10 C38 C37 2.8 . . . . ?
C43 C37 C38 C40 0.9 . . . . ?
C35 C37 C38 C40 -178.0 . . . . ?
C43 C37 C38 C10 179.2 . . . . ?
C35 C37 C38 C10 0.3 . . . . ?
O4 C12 C39 O5 0.2 . . . . ?
C11 C12 C39 O5 -179.0 . . . . ?
O4 C12 C39 C40 176.4 . . . . ?
C11 C12 C39 C40 -2.8 . . . . ?
C51 O5 C39 C12 -114.6 . . . . ?
C51 O5 C39 C40 69.1 . . . . ?
C100 O10 C40 C39 68.5 . . . . ?
C100 O10 C40 C38 -116.7 . . . . ?
C12 C39 C40 O10 -176.9 . . . . ?
O5 C39 C40 O10 -0.8 . . . . ?
C12 C39 C40 C38 8.3 . . . . ?
O5 C39 C40 C38 -175.6 . . . . ?
C10 C38 C40 O10 178.7 . . . . ?
C37 C38 C40 O10 -2.9 . . . . ?
C10 C38 C40 C39 -6.7 . . . . ?
C37 C38 C40 C39 171.7 . . . . ?
C35 C37 C43 C44 2.8 . . . . ?
C38 C37 C43 C44 -176.2 . . . . ?
C37 C43 C44 C45 -0.3 . . . . ?
C37 C43 C44 C47 -179.0 . . . . ?
C43 C44 C45 C34 -3.4 . . . . ?
C47 C44 C45 C34 175.3 . . . . ?
C35 C34 C45 C44 4.3 . . . . ?
C27 C34 C45 C44 -175.3 . . . . ?
C45 C44 C47 C49 115.0 . . . . ?
C43 C44 C47 C49 -66.4 . . . . ?
C45 C44 C47 C46 -5.7 . . . . ?
C43 C44 C47 C46 172.9 . . . . ?
C45 C44 C47 C48 -124.6 . . . . ?
C43 C44 C47 C48 54.0 . . . . ?
C6 N4 C52 N3 -1.5 . . . . ?
C4 N3 C52 N4 3.4 . . . . ?
C3 N2 C53 N1 3.6 . . . . ?
C1 N1 C53 N2 -3.3 . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 976072'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H54 N4 O6'
_chemical_formula_weight         830.99

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.586(12)
_cell_length_b                   11.951(11)
_cell_length_c                   31.96(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.14(2)
_cell_angle_gamma                90.00
_cell_volume                     5176(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9889
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53620
_diffrn_reflns_av_R_equivalents  0.1348
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.26
_reflns_number_total             9248
_reflns_number_gt                3849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9248
_refine_ls_number_parameters     625
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

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
N1 N 0.8016(3) 0.5340(5) 0.10575(15) 0.1230(16) Uani 1 1 d . . .
N2 N 0.7116(4) 0.3704(4) 0.11629(16) 0.1195(16) Uani 1 1 d . . .
N3 N 0.8300(3) 0.4511(3) 0.26216(11) 0.0811(10) Uani 1 1 d . . .
N4 N 0.6976(3) 0.3277(3) 0.27111(11) 0.0802(10) Uani 1 1 d . . .
O1 O 0.1923(3) 0.8933(3) 0.09001(13) 0.1143(11) Uani 1 1 d . . .
O2 O 0.2457(3) 1.1011(3) 0.10962(9) 0.1128(11) Uani 1 1 d . B .
O3 O 0.4098(3) 1.1407(2) 0.16169(10) 0.1009(10) Uani 1 1 d . . .
O4 O 0.1318(2) 0.8240(2) 0.24543(9) 0.0871(9) Uani 1 1 d . . .
O5 O 0.1955(2) 0.9836(2) 0.29954(9) 0.0943(9) Uani 1 1 d . . .
O6 O 0.3849(3) 0.9988(2) 0.32640(10) 0.0936(9) Uani 1 1 d . . .
C1 C 0.5963(2) 0.6044(3) 0.17253(10) 0.0464(8) Uani 1 1 d . . .
C2 C 0.5333(2) 0.6845(3) 0.15416(10) 0.0489(9) Uani 1 1 d . . .
C3 C 0.4707(2) 0.7431(3) 0.17924(10) 0.0489(8) Uani 1 1 d . . .
C4 C 0.4703(3) 0.7186(3) 0.22221(10) 0.0522(9) Uani 1 1 d . . .
C5 C 0.5358(3) 0.6404(3) 0.24062(10) 0.0493(9) Uani 1 1 d . . .
C6 C 0.5977(2) 0.5826(3) 0.21563(10) 0.0466(8) Uani 1 1 d . . .
C11 C 0.5336(2) 0.7096(3) 0.10871(10) 0.0494(9) Uani 1 1 d . . .
C12 C 0.4949(3) 0.6358(3) 0.07852(11) 0.0693(11) Uani 1 1 d . . .
H12A H 0.4663 0.5680 0.0873 0.083 Uiso 1 1 calc R . .
C13 C 0.4962(3) 0.6569(3) 0.03633(12) 0.0808(13) Uani 1 1 d . . .
H13A H 0.4670 0.6045 0.0168 0.097 Uiso 1 1 calc R . .
C14 C 0.5387(3) 0.7517(3) 0.02194(11) 0.0716(11) Uani 1 1 d . A .
C15 C 0.5761(3) 0.8257(3) 0.05202(12) 0.0767(12) Uani 1 1 d . . .
H15A H 0.6042 0.8938 0.0432 0.092 Uiso 1 1 calc R . .
C16 C 0.5746(3) 0.8053(3) 0.09416(11) 0.0694(11) Uani 1 1 d . . .
H16A H 0.6025 0.8586 0.1136 0.083 Uiso 1 1 calc R . .
C17 C 0.5385(5) 0.7757(4) -0.02510(14) 0.1179(19) Uani 1 1 d DU . .
C18 C 0.5353(17) 0.8925(12) -0.0422(9) 0.115(8) Uani 0.271(10) 1 d PDU A 1
H18A H 0.6022 0.9237 -0.0407 0.172 Uiso 0.271(10) 1 calc PR A 1
H18B H 0.4932 0.9390 -0.0256 0.172 Uiso 0.271(10) 1 calc PR A 1
H18C H 0.5084 0.8913 -0.0715 0.172 Uiso 0.271(10) 1 calc PR A 1
C19 C 0.4747(19) 0.6985(17) -0.0537(6) 0.149(8) Uani 0.271(10) 1 d PDU A 1
H19A H 0.5005 0.6220 -0.0513 0.224 Uiso 0.271(10) 1 calc PR A 1
H19B H 0.4758 0.7241 -0.0828 0.224 Uiso 0.271(10) 1 calc PR A 1
H19C H 0.4067 0.6998 -0.0453 0.224 Uiso 0.271(10) 1 calc PR A 1
C20 C 0.6488(11) 0.734(2) -0.0297(6) 0.160(8) Uani 0.271(10) 1 d PDU A 1
H20A H 0.6861 0.7366 -0.0023 0.241 Uiso 0.271(10) 1 calc PR A 1
H20B H 0.6805 0.7821 -0.0495 0.241 Uiso 0.271(10) 1 calc PR A 1
H20C H 0.6476 0.6565 -0.0402 0.241 Uiso 0.271(10) 1 calc PR A 1
C18A C 0.6003(9) 0.8766(7) -0.0333(3) 0.162(5) Uani 0.729(10) 1 d PD A 2
H18D H 0.6701 0.8588 -0.0268 0.244 Uiso 0.729(10) 1 calc PR A 2
H18E H 0.5813 0.9387 -0.0156 0.244 Uiso 0.729(10) 1 calc PR A 2
H18F H 0.5897 0.8980 -0.0629 0.244 Uiso 0.729(10) 1 calc PR A 2
C19A C 0.4285(6) 0.8097(10) -0.0403(2) 0.181(5) Uani 0.729(10) 1 d PD A 2
H19D H 0.4017 0.8593 -0.0196 0.271 Uiso 0.729(10) 1 calc PR A 2
H19E H 0.3877 0.7422 -0.0435 0.271 Uiso 0.729(10) 1 calc PR A 2
H19F H 0.4283 0.8486 -0.0674 0.271 Uiso 0.729(10) 1 calc PR A 2
C20A C 0.5656(9) 0.6754(6) -0.0494(2) 0.149(5) Uani 0.729(10) 1 d PD A 2
H20D H 0.6291 0.6460 -0.0377 0.223 Uiso 0.729(10) 1 calc PR A 2
H20E H 0.5711 0.6964 -0.0788 0.223 Uiso 0.729(10) 1 calc PR A 2
H20F H 0.5147 0.6179 -0.0478 0.223 Uiso 0.729(10) 1 calc PR A 2
C21 C 0.4099(3) 0.8369(3) 0.16058(11) 0.0557(9) Uani 1 1 d . B .
C22 C 0.4378(3) 0.9440(3) 0.17143(11) 0.0606(10) Uani 1 1 d . . .
H22A H 0.4935 0.9570 0.1905 0.073 Uiso 1 1 calc R . .
C26 C 0.3283(3) 0.8189(3) 0.13283(11) 0.0670(11) Uani 1 1 d . . .
H26A H 0.3092 0.7449 0.1251 0.080 Uiso 1 1 calc R B .
C23 C 0.2758(3) 0.9080(4) 0.11677(13) 0.0763(12) Uani 1 1 d . B .
C24 C 0.2997(4) 1.0151(4) 0.12795(13) 0.0743(12) Uani 1 1 d . . .
C25 C 0.3834(4) 1.0330(3) 0.15408(14) 0.0710(11) Uani 1 1 d . B .
C27B C 0.1794(14) 0.790(2) 0.0663(6) 0.185(10) Uani 0.66(3) 1 d P B 1
H27A H 0.1165 0.7925 0.0493 0.278 Uiso 0.66(3) 1 calc PR B 1
H27B H 0.1793 0.7267 0.0857 0.278 Uiso 0.66(3) 1 calc PR B 1
H27C H 0.2337 0.7816 0.0480 0.278 Uiso 0.66(3) 1 calc PR B 1
C27A C 0.2082(13) 0.890(4) 0.0517(7) 0.122(12) Uani 0.34(3) 1 d P B 2
H27D H 0.2262 0.9642 0.0422 0.183 Uiso 0.34(3) 1 calc PR B 2
H27E H 0.1485 0.8641 0.0354 0.183 Uiso 0.34(3) 1 calc PR B 2
H27F H 0.2623 0.8373 0.0477 0.183 Uiso 0.34(3) 1 calc PR B 2
C28 C 0.2047(3) 1.1802(4) 0.13550(16) 0.1048(16) Uani 1 1 d . . .
H28A H 0.1688 1.2366 0.1182 0.157 Uiso 1 1 calc R B .
H28B H 0.2575 1.2166 0.1531 0.157 Uiso 1 1 calc R . .
H28C H 0.1592 1.1429 0.1534 0.157 Uiso 1 1 calc R . .
C29 C 0.4999(5) 1.1619(4) 0.1841(2) 0.135(2) Uani 1 1 d . . .
H29A H 0.5091 1.2428 0.1873 0.203 Uiso 1 1 calc R . .
H29B H 0.5537 1.1306 0.1689 0.203 Uiso 1 1 calc R . .
H29C H 0.5001 1.1270 0.2119 0.203 Uiso 1 1 calc R . .
C31 C 0.3980(3) 0.7797(3) 0.24716(10) 0.0534(9) Uani 1 1 d . . .
C32 C 0.4300(3) 0.8561(3) 0.27764(11) 0.0641(10) Uani 1 1 d . . .
H32A H 0.4984 0.8642 0.2856 0.077 Uiso 1 1 calc R . .
C33 C 0.3615(4) 0.9203(3) 0.29633(12) 0.0687(11) Uani 1 1 d . . .
C34 C 0.2625(3) 0.9103(3) 0.28437(12) 0.0669(11) Uani 1 1 d . . .
C35 C 0.2316(3) 0.8311(3) 0.25514(12) 0.0642(10) Uani 1 1 d . . .
C36 C 0.2987(3) 0.7652(3) 0.23653(11) 0.0606(10) Uani 1 1 d . . .
H36A H 0.2769 0.7102 0.2165 0.073 Uiso 1 1 calc R . .
C37 C 0.4849(5) 1.0047(5) 0.34251(17) 0.126(2) Uani 1 1 d . . .
H37A H 0.4923 1.0643 0.3636 0.189 Uiso 1 1 calc R . .
H37B H 0.5269 1.0208 0.3196 0.189 Uiso 1 1 calc R . .
H37C H 0.5044 0.9330 0.3555 0.189 Uiso 1 1 calc R . .
C38 C 0.1576(4) 0.9533(4) 0.33725(16) 0.1124(17) Uani 1 1 d . . .
H38A H 0.1107 1.0104 0.3453 0.169 Uiso 1 1 calc R . .
H38B H 0.2116 0.9470 0.3592 0.169 Uiso 1 1 calc R . .
H38C H 0.1237 0.8811 0.3338 0.169 Uiso 1 1 calc R . .
C39 C 0.0984(3) 0.7480(5) 0.21296(18) 0.130(2) Uani 1 1 d . . .
H39A H 0.0262 0.7506 0.2091 0.196 Uiso 1 1 calc R . .
H39B H 0.1195 0.6720 0.2207 0.196 Uiso 1 1 calc R . .
H39C H 0.1265 0.7694 0.1867 0.196 Uiso 1 1 calc R . .
C41 C 0.5452(3) 0.6190(3) 0.28661(10) 0.0533(9) Uani 1 1 d . . .
C42 C 0.6236(3) 0.6600(3) 0.31130(12) 0.0709(11) Uani 1 1 d . . .
H42A H 0.6676 0.7103 0.2992 0.085 Uiso 1 1 calc R . .
C43 C 0.6414(3) 0.6313(3) 0.35301(12) 0.0755(12) Uani 1 1 d . . .
H43A H 0.6960 0.6634 0.3690 0.091 Uiso 1 1 calc R . .
C44 C 0.5817(3) 0.5577(4) 0.37134(12) 0.0720(11) Uani 1 1 d . C .
C45 C 0.5001(3) 0.5194(4) 0.34735(12) 0.0771(12) Uani 1 1 d . . .
H45A H 0.4552 0.4710 0.3598 0.093 Uiso 1 1 calc R . .
C46 C 0.4817(3) 0.5493(3) 0.30544(11) 0.0635(10) Uani 1 1 d . . .
H46A H 0.4248 0.5212 0.2898 0.076 Uiso 1 1 calc R . .
C47 C 0.6007(4) 0.5224(5) 0.41744(15) 0.1193(18) Uani 1 1 d DU . .
C48 C 0.5213(6) 0.5732(8) 0.44295(17) 0.154(3) Uani 0.850(7) 1 d PDU C 1
H48A H 0.5331 0.5511 0.4724 0.232 Uiso 0.850(7) 1 calc PR C 1
H48B H 0.4563 0.5463 0.4321 0.232 Uiso 0.850(7) 1 calc PR C 1
H48C H 0.5235 0.6550 0.4408 0.232 Uiso 0.850(7) 1 calc PR C 1
C49 C 0.5918(9) 0.3946(6) 0.4198(3) 0.183(4) Uani 0.850(7) 1 d PDU C 1
H49A H 0.6038 0.3704 0.4491 0.275 Uiso 0.850(7) 1 calc PR C 1
H49B H 0.6405 0.3600 0.4028 0.275 Uiso 0.850(7) 1 calc PR C 1
H49C H 0.5253 0.3718 0.4093 0.275 Uiso 0.850(7) 1 calc PR C 1
C50 C 0.7027(5) 0.5609(9) 0.4362(2) 0.141(3) Uani 0.850(7) 1 d PDU C 1
H50A H 0.7119 0.5369 0.4655 0.212 Uiso 0.850(7) 1 calc PR C 1
H50B H 0.7069 0.6427 0.4347 0.212 Uiso 0.850(7) 1 calc PR C 1
H50C H 0.7542 0.5277 0.4202 0.212 Uiso 0.850(7) 1 calc PR C 1
C48A C 0.619(3) 0.6292(18) 0.4449(9) 0.140(10) Uani 0.150(7) 1 d PDU C 2
H48D H 0.6308 0.6075 0.4744 0.211 Uiso 0.150(7) 1 calc PR C 2
H48E H 0.5613 0.6782 0.4416 0.211 Uiso 0.150(7) 1 calc PR C 2
H48F H 0.6771 0.6690 0.4359 0.211 Uiso 0.150(7) 1 calc PR C 2
C49A C 0.6975(18) 0.454(3) 0.4178(11) 0.129(9) Uani 0.150(7) 1 d PDU C 2
H49D H 0.7166 0.4293 0.4465 0.193 Uiso 0.150(7) 1 calc PR C 2
H49E H 0.7499 0.5010 0.4076 0.193 Uiso 0.150(7) 1 calc PR C 2
H49F H 0.6873 0.3887 0.3995 0.193 Uiso 0.150(7) 1 calc PR C 2
C50A C 0.519(2) 0.451(3) 0.4355(10) 0.121(9) Uani 0.150(7) 1 d PDU C 2
H50D H 0.5377 0.4344 0.4650 0.182 Uiso 0.150(7) 1 calc PR C 2
H50E H 0.5110 0.3815 0.4196 0.182 Uiso 0.150(7) 1 calc PR C 2
H50F H 0.4570 0.4933 0.4333 0.182 Uiso 0.150(7) 1 calc PR C 2
C51 C 0.6677(3) 0.5006(3) 0.23590(10) 0.0489(9) Uani 1 1 d . . .
C52 C 0.6372(3) 0.4005(3) 0.25149(11) 0.0637(10) Uani 1 1 d . . .
H52A H 0.5690 0.3825 0.2480 0.076 Uiso 1 1 calc R . .
C53 C 0.7910(4) 0.3590(4) 0.27577(13) 0.0836(13) Uani 1 1 d . . .
H53A H 0.8350 0.3088 0.2907 0.100 Uiso 1 1 calc R . .
C54 C 0.7661(3) 0.5205(3) 0.24223(12) 0.0701(11) Uani 1 1 d . . .
H54A H 0.7910 0.5885 0.2317 0.084 Uiso 1 1 calc R . .
C61 C 0.6638(3) 0.5411(3) 0.14661(10) 0.0562(9) Uani 1 1 d . . .
C62 C 0.6536(3) 0.4300(4) 0.13887(14) 0.0843(13) Uani 1 1 d . . .
H62A H 0.6006 0.3923 0.1507 0.101 Uiso 1 1 calc R . .
C63 C 0.7830(6) 0.4270(8) 0.1014(2) 0.133(3) Uani 1 1 d . . .
H63A H 0.8269 0.3857 0.0854 0.159 Uiso 1 1 calc R . .
C64 C 0.7410(3) 0.5905(4) 0.12895(14) 0.0903(14) Uani 1 1 d . . .
H64A H 0.7521 0.6683 0.1334 0.108 Uiso 1 1 calc R . .


_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
N1 C63 1.309(8) . ?
N1 C64 1.331(6) . ?
N2 C63 1.301(8) . ?
N2 C62 1.315(5) . ?
N3 C53 1.309(5) . ?
N3 C54 1.329(5) . ?
N4 C53 1.321(5) . ?
N4 C52 1.322(4) . ?
O1 C27A 1.260(19) . ?
O1 C23 1.382(5) . ?
O1 C27B 1.450(17) . ?
O2 C24 1.369(5) . ?
O2 C28 1.398(5) . ?
O3 C25 1.354(5) . ?
O3 C29 1.396(6) . ?
O4 C35 1.371(4) . ?
O4 C39 1.428(5) . ?
O5 C34 1.376(4) . ?
O5 C38 1.393(5) . ?
O6 C33 1.364(4) . ?
O6 C37 1.419(6) . ?
C1 C2 1.387(4) . ?
C1 C6 1.401(4) . ?
C1 C61 1.486(5) . ?
C2 C3 1.398(4) . ?
C2 C11 1.484(4) . ?
C3 C4 1.405(4) . ?
C3 C21 1.491(5) . ?
C4 C5 1.391(4) . ?
C4 C31 1.500(4) . ?
C5 C6 1.385(4) . ?
C5 C41 1.489(5) . ?
C6 C51 1.481(5) . ?
C11 C16 1.367(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.373(5) . ?
C13 C14 1.367(5) . ?
C14 C15 1.377(5) . ?
C14 C17 1.530(6) . ?
C15 C16 1.371(5) . ?
C17 C20A 1.490(7) . ?
C17 C18 1.499(10) . ?
C17 C18A 1.503(7) . ?
C17 C19 1.523(10) . ?
C17 C19A 1.591(7) . ?
C17 C20 1.598(10) . ?
C21 C22 1.372(5) . ?
C21 C26 1.385(5) . ?
C22 C25 1.387(5) . ?
C26 C23 1.362(5) . ?
C23 C24 1.362(6) . ?
C24 C25 1.378(6) . ?
C31 C36 1.378(5) . ?
C31 C32 1.383(5) . ?
C32 C33 1.374(5) . ?
C33 C34 1.378(5) . ?
C34 C35 1.374(5) . ?
C35 C36 1.372(5) . ?
C41 C42 1.369(5) . ?
C41 C46 1.369(5) . ?
C42 C43 1.381(5) . ?
C43 C44 1.358(5) . ?
C44 C45 1.379(5) . ?
C44 C47 1.537(6) . ?
C45 C46 1.392(5) . ?
C47 C48 1.524(7) . ?
C47 C49 1.534(7) . ?
C47 C50A 1.539(10) . ?
C47 C50 1.540(6) . ?
C47 C49A 1.547(10) . ?
C47 C48A 1.559(10) . ?
C51 C54 1.359(5) . ?
C51 C52 1.372(5) . ?
C61 C62 1.356(5) . ?
C61 C64 1.361(5) . ?

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
C63 N1 C64 115.7(5) . . ?
C63 N2 C62 114.3(5) . . ?
C53 N3 C54 114.8(4) . . ?
C53 N4 C52 115.2(4) . . ?
C27A O1 C23 114.5(9) . . ?
C27A O1 C27B 59.0(12) . . ?
C23 O1 C27B 119.6(5) . . ?
C24 O2 C28 118.6(3) . . ?
C25 O3 C29 118.4(4) . . ?
C35 O4 C39 117.4(3) . . ?
C34 O5 C38 115.8(3) . . ?
C33 O6 C37 117.2(4) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 C61 120.2(3) . . ?
C6 C1 C61 119.3(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C11 120.6(3) . . ?
C3 C2 C11 120.3(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C21 119.3(3) . . ?
C4 C3 C21 120.5(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 C31 121.7(3) . . ?
C3 C4 C31 117.9(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C41 118.1(3) . . ?
C4 C5 C41 122.7(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C51 118.3(3) . . ?
C1 C6 C51 121.0(3) . . ?
C16 C11 C12 116.1(3) . . ?
C16 C11 C2 122.2(3) . . ?
C12 C11 C2 121.7(3) . . ?
C13 C12 C11 122.5(4) . . ?
C14 C13 C12 121.2(4) . . ?
C13 C14 C15 116.2(3) . . ?
C13 C14 C17 121.0(4) . . ?
C15 C14 C17 122.7(4) . . ?
C16 C15 C14 122.8(4) . . ?
C11 C16 C15 121.2(4) . . ?
C20A C17 C18 124.1(12) . . ?
C20A C17 C18A 113.0(5) . . ?
C18 C17 C18A 36.0(8) . . ?
C20A C17 C19 49.6(9) . . ?
C18 C17 C19 110.2(8) . . ?
C18A C17 C19 133.0(10) . . ?
C20A C17 C14 112.3(5) . . ?
C18 C17 C14 122.1(12) . . ?
C18A C17 C14 111.1(5) . . ?
C19 C17 C14 115.9(10) . . ?
C20A C17 C19A 108.0(5) . . ?
C18 C17 C19A 69.4(8) . . ?
C18A C17 C19A 105.4(5) . . ?
C19 C17 C19A 59.3(9) . . ?
C14 C17 C19A 106.5(5) . . ?
C20A C17 C20 55.2(8) . . ?
C18 C17 C20 105.1(8) . . ?
C18A C17 C20 72.3(8) . . ?
C19 C17 C20 104.5(8) . . ?
C14 C17 C20 95.6(7) . . ?
C19A C17 C20 156.7(8) . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 C3 117.7(3) . . ?
C26 C21 C3 122.3(3) . . ?
C21 C22 C25 119.0(4) . . ?
C23 C26 C21 119.5(4) . . ?
C24 C23 C26 121.9(4) . . ?
C24 C23 O1 116.9(4) . . ?
C26 C23 O1 121.2(4) . . ?
C23 C24 O2 118.8(5) . . ?
C23 C24 C25 118.4(4) . . ?
O2 C24 C25 122.5(4) . . ?
O3 C25 C24 116.9(4) . . ?
O3 C25 C22 122.1(4) . . ?
C24 C25 C22 121.1(4) . . ?
C36 C31 C32 120.6(3) . . ?
C36 C31 C4 118.4(3) . . ?
C32 C31 C4 120.8(3) . . ?
C33 C32 C31 119.1(4) . . ?
O6 C33 C32 124.0(4) . . ?
O6 C33 C34 115.4(4) . . ?
C32 C33 C34 120.6(4) . . ?
C35 C34 O5 120.0(4) . . ?
C35 C34 C33 119.6(4) . . ?
O5 C34 C33 120.3(4) . . ?
O4 C35 C36 122.9(4) . . ?
O4 C35 C34 116.4(4) . . ?
C36 C35 C34 120.6(4) . . ?
C35 C36 C31 119.4(4) . . ?
C42 C41 C46 116.9(3) . . ?
C42 C41 C5 121.0(3) . . ?
C46 C41 C5 121.8(3) . . ?
C41 C42 C43 122.9(4) . . ?
C44 C43 C42 120.5(4) . . ?
C43 C44 C45 117.2(4) . . ?
C43 C44 C47 121.8(4) . . ?
C45 C44 C47 120.9(4) . . ?
C44 C45 C46 122.1(4) . . ?
C41 C46 C45 120.3(4) . . ?
C48 C47 C49 108.0(6) . . ?
C48 C47 C44 109.1(4) . . ?
C49 C47 C44 108.3(5) . . ?
C48 C47 C50A 57.6(14) . . ?
C49 C47 C50A 51.1(13) . . ?
C44 C47 C50A 115.8(14) . . ?
C48 C47 C50 108.9(6) . . ?
C49 C47 C50 110.5(6) . . ?
C44 C47 C50 112.0(4) . . ?
C50A C47 C50 132.1(14) . . ?
C48 C47 C49A 147.2(13) . . ?
C49 C47 C49A 62.9(14) . . ?
C44 C47 C49A 103.6(13) . . ?
C50A C47 C49A 109.9(9) . . ?
C50 C47 C49A 54.1(14) . . ?
C48 C47 C48A 57.6(14) . . ?
C49 C47 C48A 142.8(13) . . ?
C44 C47 C48A 108.9(13) . . ?
C50A C47 C48A 109.4(9) . . ?
C50 C47 C48A 55.4(14) . . ?
C49A C47 C48A 109.0(10) . . ?
C54 C51 C52 114.7(3) . . ?
C54 C51 C6 122.9(3) . . ?
C52 C51 C6 122.3(3) . . ?
N4 C52 C51 123.6(4) . . ?
N3 C53 N4 127.5(4) . . ?
N3 C54 C51 124.3(4) . . ?
C62 C61 C64 114.9(4) . . ?
C62 C61 C1 122.7(4) . . ?
C64 C61 C1 122.4(4) . . ?
N2 C62 C61 125.0(5) . . ?
N2 C63 N1 127.7(6) . . ?
N1 C64 C61 122.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.038

_database_code_depnum_ccdc_archive 'CCDC 976383'
#######################################################################
#
#                 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_l

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H54 Cl0 Fe0 N2 O3'
_chemical_formula_weight         839.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   17.8254(6)
_cell_length_b                   10.8398(4)
_cell_length_c                   29.3462(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.420(2)
_cell_angle_gamma                90.00
_cell_volume                     4677.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15062
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         58.40
_reflns_number_total             6139
_reflns_number_gt                4864
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1178P)²+1.9945P] where P=(Fo²+2Fc²)/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         6139
_refine_ls_number_parameters     623
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.147
_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
O1 O 0.34663(13) 0.53683(19) 1.07375(8) 0.0392(5) Uani 1 1 d . . .
O2 O 0.32931(13) 0.62820(19) 1.15375(8) 0.0399(5) Uani 1 1 d . . .
O3 O 0.19220(13) 0.56658(19) 1.16054(8) 0.0370(5) Uani 1 1 d . . .
N1 N 0.02307(17) 0.4728(3) 1.10888(11) 0.0406(7) Uani 1 1 d . . .
N2 N -0.10507(17) 0.3413(3) 1.07958(11) 0.0423(7) Uani 1 1 d . . .
C1 C 0.07075(18) 0.2901(3) 1.00114(12) 0.0317(7) Uani 1 1 d . . .
C2 C 0.00004(19) 0.2499(3) 1.00576(12) 0.0331(7) Uani 1 1 d . . .
C3 C -0.05787(19) 0.1511(3) 0.97337(12) 0.0346(7) Uani 1 1 d . . .
C4 C -0.04460(19) 0.0907(3) 0.93613(12) 0.0342(7) Uani 1 1 d . . .
C5 C 0.02591(18) 0.1301(3) 0.93059(12) 0.0333(7) Uani 1 1 d . . .
C6 C 0.08349(18) 0.2296(3) 0.96317(12) 0.0313(7) Uani 1 1 d . . .
C11 C 0.13106(18) 0.3884(3) 1.03573(12) 0.0327(7) Uani 1 1 d . . .
C12 C 0.20230(19) 0.4259(3) 1.03057(12) 0.0334(7) Uani 1 1 d . . .
C13 C 0.26846(19) 0.5075(3) 1.07101(13) 0.0348(7) Uani 1 1 d . . .
C14 C 0.26040(19) 0.5570(3) 1.11145(12) 0.0361(7) Uani 1 1 d . . .
C15 C 0.18877(19) 0.5259(3) 1.11511(12) 0.0345(7) Uani 1 1 d . . .
C16 C 0.1211(2) 0.4428(3) 1.07674(12) 0.0348(7) Uani 1 1 d . . .
C17 C 0.4202(2) 0.4536(3) 1.10853(15) 0.0458(8) Uani 1 1 d . . .
H17A H 0.4724 0.4767 1.1088 0.069 Uiso 1 1 calc R . .
H17B H 0.4023 0.3711 1.0946 0.069 Uiso 1 1 calc R . .
H17C H 0.4350 0.4575 1.1454 0.069 Uiso 1 1 calc R . .
C18 C 0.3500(2) 0.7410(3) 1.13747(15) 0.0460(8) Uani 1 1 d . . .
H18A H 0.3790 0.7973 1.1681 0.069 Uiso 1 1 calc R . .
H18B H 0.2948 0.7772 1.1073 0.069 Uiso 1 1 calc R . .
H18C H 0.3901 0.7240 1.1262 0.069 Uiso 1 1 calc R . .
C19 C 0.1574(2) 0.6899(3) 1.15459(15) 0.0456(8) Uani 1 1 d . . .
H19A H 0.1702 0.7175 1.1894 0.068 Uiso 1 1 calc R . .
H19B H 0.0928 0.6899 1.1275 0.068 Uiso 1 1 calc R . .
H19C H 0.1859 0.7443 1.1429 0.068 Uiso 1 1 calc R . .
C21 C -0.01495(19) 0.3125(3) 1.04305(12) 0.0352(7) Uani 1 1 d . . .
C22 C 0.04232(19) 0.4087(3) 1.07720(12) 0.0346(7) Uani 1 1 d . . .
C23 C -0.0493(2) 0.4349(3) 1.10748(14) 0.0433(8) Uani 1 1 d . . .
H23A H -0.0626 0.4801 1.1290 0.052 Uiso 1 1 calc R . .
C24 C -0.08803(19) 0.2797(3) 1.04658(12) 0.0369(8) Uani 1 1 d . . .
C31 C -0.13278(19) 0.1159(3) 0.97692(13) 0.0361(7) Uani 1 1 d . . .
C32 C -0.14820(19) 0.1781(3) 1.01325(13) 0.0375(8) Uani 1 1 d . . .
C33 C -0.2205(2) 0.1464(3) 1.01623(14) 0.0414(8) Uani 1 1 d . . .
H33A H -0.2293 0.1887 1.0404 0.050 Uiso 1 1 calc R . .
C34 C -0.2809(2) 0.0514(3) 0.98342(14) 0.0424(8) Uani 1 1 d . . .
C35 C -0.2643(2) -0.0098(3) 0.94833(14) 0.0412(8) Uani 1 1 d . . .
H35A H -0.3023 -0.0749 0.9274 0.049 Uiso 1 1 calc R . .
C36 C -0.19362(19) 0.0212(3) 0.94274(13) 0.0396(8) Uani 1 1 d . . .
C37 C -0.3657(2) 0.0230(3) 0.98317(15) 0.0452(8) Uani 1 1 d . . .
C38 C -0.3958(2) -0.1112(3) 0.96777(16) 0.0501(9) Uani 1 1 d . . .
H38A H -0.4090 -0.1280 0.9318 0.075 Uiso 1 1 calc R . .
H38B H -0.4493 -0.1251 0.9674 0.075 Uiso 1 1 calc R . .
H38C H -0.3480 -0.1647 0.9944 0.075 Uiso 1 1 calc R . .
C39 C -0.4421(2) 0.1095(3) 0.94028(18) 0.0577(10) Uani 1 1 d . . .
H39A H -0.4531 0.0953 0.9047 0.087 Uiso 1 1 calc R . .
H39B H -0.4241 0.1937 0.9510 0.087 Uiso 1 1 calc R . .
H39C H -0.4967 0.0932 0.9384 0.087 Uiso 1 1 calc R . .
C40 C -0.3485(3) 0.0475(4) 1.03977(17) 0.0608(11) Uani 1 1 d . . .
H40A H -0.2973 -0.0003 1.0674 0.091 Uiso 1 1 calc R . .
H40B H -0.4013 0.0246 1.0389 0.091 Uiso 1 1 calc R . .
H40C H -0.3360 0.1336 1.0485 0.091 Uiso 1 1 calc R . .
C41 C -0.10749(19) -0.0048(3) 0.90007(13) 0.0369(7) Uani 1 1 d . . .
C42 C -0.18263(19) -0.0366(3) 0.90173(13) 0.0385(8) Uani 1 1 d . . .
C43 C -0.2480(2) -0.1173(3) 0.86128(15) 0.0454(9) Uani 1 1 d . . .
H43A H -0.2978 -0.1379 0.8622 0.054 Uiso 1 1 calc R . .
C44 C -0.2421(2) -0.1679(3) 0.82003(14) 0.0433(8) Uani 1 1 d . . .
C45 C -0.1640(2) -0.1415(3) 0.82188(14) 0.0418(8) Uani 1 1 d . . .
H45A H -0.1565 -0.1784 0.7961 0.050 Uiso 1 1 calc R . .
C46 C -0.0963(2) -0.0613(3) 0.86102(13) 0.0375(7) Uani 1 1 d . . .
C47 C -0.3211(2) -0.2389(3) 0.77108(14) 0.0509(9) Uani 1 1 d . . .
C48 C -0.2893(3) -0.3255(4) 0.74376(16) 0.0609(10) Uani 1 1 d . . .
H48A H -0.2629 -0.2778 0.7287 0.091 Uiso 1 1 calc R . .
H48B H -0.3405 -0.3709 0.7147 0.091 Uiso 1 1 calc R . .
H48C H -0.2449 -0.3819 0.7708 0.091 Uiso 1 1 calc R . .
C49 C -0.3868(2) -0.1432(4) 0.72859(16) 0.0611(11) Uani 1 1 d . . .
H49A H -0.4095 -0.0915 0.7448 0.092 Uiso 1 1 calc R . .
H49B H -0.4367 -0.1847 0.6970 0.092 Uiso 1 1 calc R . .
H49C H -0.3555 -0.0934 0.7173 0.092 Uiso 1 1 calc R . .
C50 C -0.3729(2) -0.3170(4) 0.78877(16) 0.0614(11) Uani 1 1 d . . .
H50A H -0.3993 -0.2636 0.8022 0.092 Uiso 1 1 calc R . .
H50B H -0.3315 -0.3730 0.8175 0.092 Uiso 1 1 calc R . .
H50C H -0.4201 -0.3629 0.7576 0.092 Uiso 1 1 calc R . .
C51 C 0.03821(19) 0.0706(3) 0.89142(12) 0.0334(7) Uani 1 1 d . . .
C52 C -0.0183(2) -0.0292(3) 0.85918(12) 0.0370(7) Uani 1 1 d . . .
C53 C 0.0000(2) -0.0921(3) 0.82503(13) 0.0418(8) Uani 1 1 d . . .
H53A H -0.0348 -0.1610 0.8058 0.050 Uiso 1 1 calc R . .
C54 C 0.0680(2) -0.0559(3) 0.81867(12) 0.0412(8) Uani 1 1 d . A .
C55 C 0.1186(2) 0.0482(3) 0.84775(12) 0.0383(7) Uani 1 1 d . . .
H55A H 0.1631 0.0759 0.8430 0.046 Uiso 1 1 calc R . .
C56 C 0.10510(19) 0.1122(3) 0.88358(12) 0.0342(7) Uani 1 1 d . . .
C57 C 0.0870(2) -0.1248(3) 0.78073(13) 0.0521(9) Uani 1 1 d D . .
C58 C -0.0083(5) -0.1579(8) 0.7277(3) 0.072(3) Uani 0.559(8) 1 d PD A 1
H58A H -0.0445 -0.0844 0.7129 0.108 Uiso 0.559(8) 1 calc PR A 1
H58B H -0.0383 -0.2161 0.7370 0.108 Uiso 0.559(8) 1 calc PR A 1
H58C H -0.0007 -0.1935 0.7006 0.108 Uiso 0.559(8) 1 calc PR A 1
C59 C 0.1496(9) -0.2274(9) 0.8120(4) 0.092(4) Uani 0.559(8) 1 d PD A 1
H59A H 0.2068 -0.1950 0.8420 0.139 Uiso 0.559(8) 1 calc PR A 1
H59B H 0.1589 -0.2750 0.7880 0.139 Uiso 0.559(8) 1 calc PR A 1
H59C H 0.1238 -0.2789 0.8265 0.139 Uiso 0.559(8) 1 calc PR A 1
C60 C 0.1192(6) -0.0277(5) 0.7558(3) 0.0493(19) Uani 0.559(8) 1 d PD A 1
H60A H 0.1802 -0.0022 0.7837 0.074 Uiso 0.559(8) 1 calc PR A 1
H60B H 0.0796 0.0426 0.7431 0.074 Uiso 0.559(8) 1 calc PR A 1
H60C H 0.1177 -0.0639 0.7255 0.074 Uiso 0.559(8) 1 calc PR A 1
C58' C 0.0470(7) -0.2598(7) 0.7652(5) 0.069(4) Uani 0.441(8) 1 d PD A 2
H58D H 0.0665 -0.3048 0.7983 0.104 Uiso 0.441(8) 1 calc PR A 2
H58E H 0.0683 -0.3007 0.7455 0.104 Uiso 0.441(8) 1 calc PR A 2
H58F H -0.0182 -0.2560 0.7423 0.104 Uiso 0.441(8) 1 calc PR A 2
C59' C 0.1918(4) -0.1564(8) 0.8107(3) 0.044(2) Uani 0.441(8) 1 d PD A 2
H59D H 0.2248 -0.0824 0.8150 0.066 Uiso 0.441(8) 1 calc PR A 2
H59E H 0.1991 -0.2149 0.7890 0.066 Uiso 0.441(8) 1 calc PR A 2
H59F H 0.2148 -0.1911 0.8464 0.066 Uiso 0.441(8) 1 calc PR A 2
C60' C 0.0506(8) -0.0617(10) 0.7268(4) 0.068(3) Uani 0.441(8) 1 d PDU A 2
H60D H 0.0883 0.0080 0.7325 0.101 Uiso 0.441(8) 1 calc PR A 2
H60E H -0.0103 -0.0341 0.7117 0.101 Uiso 0.441(8) 1 calc PR A 2
H60F H 0.0505 -0.1183 0.7016 0.101 Uiso 0.441(8) 1 calc PR A 2
C61 C 0.15050(19) 0.2752(3) 0.95461(12) 0.0326(7) Uani 1 1 d . . .
C62 C 0.15772(18) 0.2228(3) 0.91290(12) 0.0318(7) Uani 1 1 d . . .
C63 C 0.2134(2) 0.2797(3) 0.90012(13) 0.0351(7) Uani 1 1 d . . .
H63A H 0.2178 0.2454 0.8726 0.042 Uiso 1 1 calc R . .
C64 C 0.26291(19) 0.3856(3) 0.92676(12) 0.0337(7) Uani 1 1 d . . .
C65 C 0.25944(19) 0.4316(3) 0.96938(13) 0.0346(7) Uani 1 1 d . . .
H65A H 0.2933 0.5015 0.9880 0.042 Uiso 1 1 calc R . .
C66 C 0.20666(18) 0.3768(3) 0.98569(12) 0.0321(7) Uani 1 1 d . . .
C67 C 0.3191(2) 0.4465(3) 0.90804(14) 0.0412(8) Uani 1 1 d . . .
C68 C 0.2570(3) 0.4767(3) 0.84617(15) 0.0536(9) Uani 1 1 d . . .
H68A H 0.2327 0.4016 0.8255 0.080 Uiso 1 1 calc R . .
H68B H 0.2914 0.5189 0.8349 0.080 Uiso 1 1 calc R . .
H68C H 0.2080 0.5285 0.8394 0.080 Uiso 1 1 calc R . .
C69 C 0.3933(2) 0.3556(3) 0.91793(17) 0.0539(9) Uani 1 1 d . . .
H69A H 0.3654 0.2805 0.8981 0.081 Uiso 1 1 calc R . .
H69B H 0.4333 0.3381 0.9567 0.081 Uiso 1 1 calc R . .
H69C H 0.4274 0.3915 0.9051 0.081 Uiso 1 1 calc R . .
C70 C 0.3640(3) 0.5663(3) 0.93965(18) 0.0594(11) Uani 1 1 d . . .
H70A H 0.3180 0.6234 0.9335 0.089 Uiso 1 1 calc R . .
H70B H 0.3983 0.6018 0.9268 0.089 Uiso 1 1 calc R . .
H70C H 0.4040 0.5488 0.9784 0.089 Uiso 1 1 calc R . .


_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
O1 C13 1.386(3) . ?
O1 C17 1.436(4) . ?
O2 C14 1.386(4) . ?
O2 C18 1.435(4) . ?
O3 C15 1.372(4) . ?
O3 C19 1.442(4) . ?
N1 C23 1.332(4) . ?
N1 C22 1.351(4) . ?
N2 C23 1.329(4) . ?
N2 C24 1.345(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.418(4) . ?
C1 C11 1.445(4) . ?
C2 C3 1.416(4) . ?
C2 C21 1.435(4) . ?
C3 C4 1.404(4) . ?
C3 C31 1.448(4) . ?
C4 C5 1.421(4) . ?
C4 C41 1.452(4) . ?
C5 C6 1.421(4) . ?
C5 C51 1.439(4) . ?
C6 C61 1.440(4) . ?
C11 C12 1.421(4) . ?
C11 C16 1.438(4) . ?
C12 C13 1.414(4) . ?
C12 C66 1.463(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.414(4) . ?
C16 C22 1.460(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.406(4) . ?
C21 C24 1.410(4) . ?
C23 H23A 0.9300 . ?
C24 C32 1.460(5) . ?
C31 C32 1.414(5) . ?
C31 C36 1.417(5) . ?
C32 C33 1.383(4) . ?
C33 C34 1.405(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.390(5) . ?
C34 C37 1.539(4) . ?
C35 C36 1.400(4) . ?
C35 H35A 0.9300 . ?
C36 C42 1.465(5) . ?
C37 C38 1.528(5) . ?
C37 C40 1.532(5) . ?
C37 C39 1.542(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.409(5) . ?
C41 C42 1.410(4) . ?
C42 C43 1.403(5) . ?
C43 C44 1.386(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.392(4) . ?
C44 C47 1.533(5) . ?
C45 C46 1.401(5) . ?
C45 H45A 0.9300 . ?
C46 C52 1.464(4) . ?
C47 C48 1.535(6) . ?
C47 C49 1.534(5) . ?
C47 C50 1.543(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.410(4) . ?
C51 C52 1.415(4) . ?
C52 C53 1.395(5) . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9300 . ?
C54 C55 1.394(4) . ?
C54 C57 1.530(5) . ?
C55 C56 1.389(4) . ?
C55 H55A 0.9300 . ?
C56 C62 1.465(4) . ?
C57 C59 1.471(6) . ?
C57 C60' 1.493(7) . ?
C57 C60 1.563(6) . ?
C57 C58 1.566(6) . ?
C57 C58' 1.579(7) . ?
C57 C59' 1.588(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61 C62 1.420(4) . ?
C61 C66 1.419(4) . ?
C62 C63 1.388(4) . ?
C63 C64 1.389(4) . ?
C63 H63A 0.9300 . ?
C64 C65 1.380(4) . ?
C64 C67 1.538(4) . ?
C65 C66 1.406(4) . ?
C65 H65A 0.9300 . ?
C67 C70 1.532(5) . ?
C67 C68 1.535(5) . ?
C67 C69 1.540(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

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
C13 O1 C17 112.4(2) . . ?
C14 O2 C18 116.1(2) . . ?
C15 O3 C19 113.6(2) . . ?
C23 N1 C22 116.0(3) . . ?
C23 N2 C24 115.3(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C11 120.7(3) . . ?
C6 C1 C11 120.5(3) . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 C21 119.2(3) . . ?
C3 C2 C21 119.3(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C31 120.1(3) . . ?
C2 C3 C31 120.2(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C41 120.0(3) . . ?
C5 C4 C41 120.0(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C51 120.0(3) . . ?
C6 C5 C51 120.0(3) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 C61 119.7(3) . . ?
C5 C6 C61 119.9(3) . . ?
C12 C11 C16 120.8(3) . . ?
C12 C11 C1 119.4(3) . . ?
C16 C11 C1 119.7(2) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C66 122.7(3) . . ?
C11 C12 C66 119.8(3) . . ?
C14 C13 O1 116.7(3) . . ?
C14 C13 C12 121.4(3) . . ?
O1 C13 C12 121.8(3) . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 O2 121.1(3) . . ?
C15 C14 O2 117.1(3) . . ?
O3 C15 C14 117.5(3) . . ?
O3 C15 C16 121.9(2) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C22 123.1(3) . . ?
C11 C16 C22 118.6(3) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C24 117.6(3) . . ?
C22 C21 C2 121.4(3) . . ?
C24 C21 C2 121.0(3) . . ?
N1 C22 C21 120.5(3) . . ?
N1 C22 C16 119.8(3) . . ?
C21 C22 C16 119.7(3) . . ?
N2 C23 N1 128.9(3) . . ?
N2 C23 H23A 115.5 . . ?
N1 C23 H23A 115.5 . . ?
N2 C24 C21 121.5(3) . . ?
N2 C24 C32 118.5(3) . . ?
C21 C24 C32 120.0(3) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 C3 120.6(3) . . ?
C36 C31 C3 120.5(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 C24 120.2(3) . . ?
C31 C32 C24 118.8(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C35 C34 C33 117.1(3) . . ?
C35 C34 C37 121.4(3) . . ?
C33 C34 C37 121.4(3) . . ?
C34 C35 C36 123.7(3) . . ?
C34 C35 H35A 118.2 . . ?
C36 C35 H35A 118.2 . . ?
C35 C36 C31 118.1(3) . . ?
C35 C36 C42 122.7(3) . . ?
C31 C36 C42 119.2(3) . . ?
C38 C37 C40 107.9(3) . . ?
C38 C37 C34 111.8(3) . . ?
C40 C37 C34 111.4(3) . . ?
C38 C37 C39 109.7(3) . . ?
C40 C37 C39 108.8(3) . . ?
C34 C37 C39 107.1(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 119.7(3) . . ?
C46 C41 C4 119.8(3) . . ?
C42 C41 C4 120.4(3) . . ?
C43 C42 C41 118.3(3) . . ?
C43 C42 C36 121.9(3) . . ?
C41 C42 C36 119.7(3) . . ?
C44 C43 C42 123.3(3) . . ?
C44 C43 H43A 118.4 . . ?
C42 C43 H43A 118.4 . . ?
C43 C44 C45 116.9(3) . . ?
C43 C44 C47 122.3(3) . . ?
C45 C44 C47 120.5(3) . . ?
C44 C45 C46 122.6(3) . . ?
C44 C45 H45A 118.7 . . ?
C46 C45 H45A 118.7 . . ?
C45 C46 C41 118.9(3) . . ?
C45 C46 C52 120.9(3) . . ?
C41 C46 C52 120.1(3) . . ?
C48 C47 C44 112.5(3) . . ?
C48 C47 C49 109.1(3) . . ?
C44 C47 C49 107.3(3) . . ?
C48 C47 C50 107.9(3) . . ?
C44 C47 C50 111.5(3) . . ?
C49 C47 C50 108.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 C5 120.8(3) . . ?
C52 C51 C5 120.3(3) . . ?
C53 C52 C51 119.1(3) . . ?
C53 C52 C46 121.6(3) . . ?
C51 C52 C46 119.3(3) . . ?
C54 C53 C52 122.4(3) . . ?
C54 C53 H53A 118.8 . . ?
C52 C53 H53A 118.8 . . ?
C53 C54 C55 117.4(3) . . ?
C53 C54 C57 122.1(3) . . ?
C55 C54 C57 120.5(3) . . ?
C56 C55 C54 122.6(3) . . ?
C56 C55 H55A 118.7 . . ?
C54 C55 H55A 118.7 . . ?
C55 C56 C51 119.2(3) . . ?
C55 C56 C62 121.7(3) . . ?
C51 C56 C62 119.1(3) . . ?
C59 C57 C60' 136.8(5) . . ?
C59 C57 C54 108.4(4) . . ?
C60' C57 C54 113.9(5) . . ?
C59 C57 C60 116.9(6) . . ?
C60' C57 C60 41.5(5) . . ?
C54 C57 C60 107.6(3) . . ?
C59 C57 C58 117.4(7) . . ?
C60' C57 C58 58.3(6) . . ?
C54 C57 C58 105.8(4) . . ?
C60 C57 C58 99.7(4) . . ?
C59 C57 C58' 62.5(7) . . ?
C60' C57 C58' 105.3(7) . . ?
C54 C57 C58' 114.4(4) . . ?
C60 C57 C58' 135.6(5) . . ?
C58 C57 C58' 56.0(5) . . ?
C59 C57 C59' 41.6(5) . . ?
C60' C57 C59' 110.9(6) . . ?
C54 C57 C59' 112.2(4) . . ?
C60 C57 C59' 77.1(5) . . ?
C58 C57 C59' 141.0(5) . . ?
C58' C57 C59' 99.1(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
C57 C58' H58D 109.5 . . ?
C57 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57 C59' H59D 109.5 . . ?
C57 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C57 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57 C60' H60D 109.5 . . ?
C57 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C57 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C62 C61 C66 119.3(3) . . ?
C62 C61 C6 120.1(3) . . ?
C66 C61 C6 120.5(3) . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 C56 121.5(3) . . ?
C61 C62 C56 119.6(2) . . ?
C62 C63 C64 122.6(3) . . ?
C62 C63 H63A 118.7 . . ?
C64 C63 H63A 118.7 . . ?
C65 C64 C63 118.0(3) . . ?
C65 C64 C67 122.7(3) . . ?
C63 C64 C67 119.3(3) . . ?
C64 C65 C66 122.5(3) . . ?
C64 C65 H65A 118.7 . . ?
C66 C65 H65A 118.7 . . ?
C65 C66 C61 118.3(3) . . ?
C65 C66 C12 122.6(3) . . ?
C61 C66 C12 118.9(2) . . ?
C70 C67 C64 111.8(3) . . ?
C70 C67 C68 108.4(3) . . ?
C64 C67 C68 109.5(3) . . ?
C70 C67 C69 109.2(3) . . ?
C64 C67 C69 108.7(3) . . ?
C68 C67 C69 109.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

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
C6 C1 C2 C3 -0.1(4) . . . . ?
C11 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C21 -178.4(2) . . . . ?
C11 C1 C2 C21 3.6(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C21 C2 C3 C4 178.9(2) . . . . ?
C1 C2 C3 C31 -176.8(3) . . . . ?
C21 C2 C3 C31 1.5(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C31 C3 C4 C5 176.5(2) . . . . ?
C2 C3 C4 C41 -175.8(2) . . . . ?
C31 C3 C4 C41 1.7(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C41 C4 C5 C6 175.6(3) . . . . ?
C3 C4 C5 C51 -178.3(2) . . . . ?
C41 C4 C5 C51 -3.5(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C11 C1 C6 C5 177.8(2) . . . . ?
C2 C1 C6 C61 175.1(2) . . . . ?
C11 C1 C6 C61 -6.9(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C51 C5 C6 C1 178.9(2) . . . . ?
C4 C5 C6 C61 -175.4(2) . . . . ?
C51 C5 C6 C61 3.6(4) . . . . ?
C2 C1 C11 C12 179.3(3) . . . . ?
C6 C1 C11 C12 1.4(4) . . . . ?
C2 C1 C11 C16 2.3(4) . . . . ?
C6 C1 C11 C16 -175.6(2) . . . . ?
C16 C11 C12 C13 7.1(4) . . . . ?
C1 C11 C12 C13 -169.8(3) . . . . ?
C16 C11 C12 C66 -174.9(2) . . . . ?
C1 C11 C12 C66 8.1(4) . . . . ?
C17 O1 C13 C14 87.2(3) . . . . ?
C17 O1 C13 C12 -89.8(3) . . . . ?
C11 C12 C13 C14 -5.2(4) . . . . ?
C66 C12 C13 C14 176.9(3) . . . . ?
C11 C12 C13 O1 171.6(2) . . . . ?
C66 C12 C13 O1 -6.4(4) . . . . ?
O1 C13 C14 C15 -174.9(3) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
O1 C13 C14 O2 -2.6(4) . . . . ?
C12 C13 C14 O2 174.3(3) . . . . ?
C18 O2 C14 C13 62.7(4) . . . . ?
C18 O2 C14 C15 -124.8(3) . . . . ?
C19 O3 C15 C14 85.3(3) . . . . ?
C19 O3 C15 C16 -102.5(3) . . . . ?
C13 C14 C15 O3 171.7(3) . . . . ?
O2 C14 C15 O3 -0.8(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
O2 C14 C15 C16 -173.2(2) . . . . ?
O3 C15 C16 C11 -169.5(2) . . . . ?
C14 C15 C16 C11 2.5(4) . . . . ?
O3 C15 C16 C22 9.8(4) . . . . ?
C14 C15 C16 C22 -178.1(3) . . . . ?
C12 C11 C16 C15 -5.8(4) . . . . ?
C1 C11 C16 C15 171.1(3) . . . . ?
C12 C11 C16 C22 174.8(3) . . . . ?
C1 C11 C16 C22 -8.3(4) . . . . ?
C1 C2 C21 C22 -3.5(4) . . . . ?
C3 C2 C21 C22 178.2(3) . . . . ?
C1 C2 C21 C24 176.4(3) . . . . ?
C3 C2 C21 C24 -2.0(4) . . . . ?
C23 N1 C22 C21 3.2(4) . . . . ?
C23 N1 C22 C16 -179.2(3) . . . . ?
C24 C21 C22 N1 -4.9(4) . . . . ?
C2 C21 C22 N1 174.9(3) . . . . ?
C24 C21 C22 C16 177.5(2) . . . . ?
C2 C21 C22 C16 -2.7(4) . . . . ?
C15 C16 C22 N1 11.6(4) . . . . ?
C11 C16 C22 N1 -169.1(3) . . . . ?
C15 C16 C22 C21 -170.8(3) . . . . ?
C11 C16 C22 C21 8.5(4) . . . . ?
C24 N2 C23 N1 -2.9(5) . . . . ?
C22 N1 C23 N2 0.9(5) . . . . ?
C23 N2 C24 C21 0.8(4) . . . . ?
C23 N2 C24 C32 -178.1(3) . . . . ?
C22 C21 C24 N2 2.8(4) . . . . ?
C2 C21 C24 N2 -177.0(3) . . . . ?
C22 C21 C24 C32 -178.3(2) . . . . ?
C2 C21 C24 C32 1.9(4) . . . . ?
C4 C3 C31 C32 -178.4(3) . . . . ?
C2 C3 C31 C32 -1.0(4) . . . . ?
C4 C3 C31 C36 -0.5(4) . . . . ?
C2 C3 C31 C36 177.0(3) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C3 C31 C32 C33 178.9(3) . . . . ?
C36 C31 C32 C24 -177.1(3) . . . . ?
C3 C31 C32 C24 0.9(4) . . . . ?
N2 C24 C32 C33 -0.5(4) . . . . ?
C21 C24 C32 C33 -179.4(3) . . . . ?
N2 C24 C32 C31 177.6(2) . . . . ?
C21 C24 C32 C31 -1.3(4) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C24 C32 C33 C34 178.1(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C32 C33 C34 C37 -174.9(3) . . . . ?
C33 C34 C35 C36 -2.4(5) . . . . ?
C37 C34 C35 C36 173.1(3) . . . . ?
C34 C35 C36 C31 3.5(4) . . . . ?
C34 C35 C36 C42 -174.0(3) . . . . ?
C32 C31 C36 C35 -2.6(4) . . . . ?
C3 C31 C36 C35 179.4(3) . . . . ?
C32 C31 C36 C42 174.9(3) . . . . ?
C3 C31 C36 C42 -3.1(4) . . . . ?
C35 C34 C37 C38 30.8(4) . . . . ?
C33 C34 C37 C38 -153.9(3) . . . . ?
C35 C34 C37 C40 151.7(3) . . . . ?
C33 C34 C37 C40 -33.0(4) . . . . ?
C35 C34 C37 C39 -89.4(4) . . . . ?
C33 C34 C37 C39 85.9(4) . . . . ?
C3 C4 C41 C46 177.1(3) . . . . ?
C5 C4 C41 C46 2.3(4) . . . . ?
C3 C4 C41 C42 0.7(4) . . . . ?
C5 C4 C41 C42 -174.1(3) . . . . ?
C46 C41 C42 C43 -4.7(4) . . . . ?
C4 C41 C42 C43 171.7(3) . . . . ?
C46 C41 C42 C36 179.3(3) . . . . ?
C4 C41 C42 C36 -4.3(4) . . . . ?
C35 C36 C42 C43 7.1(5) . . . . ?
C31 C36 C42 C43 -170.3(3) . . . . ?
C35 C36 C42 C41 -177.2(3) . . . . ?
C31 C36 C42 C41 5.4(4) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C36 C42 C43 C44 176.2(3) . . . . ?
C42 C43 C44 C45 3.9(5) . . . . ?
C42 C43 C44 C47 -170.0(3) . . . . ?
C43 C44 C45 C46 -4.1(5) . . . . ?
C47 C44 C45 C46 170.0(3) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
C44 C45 C46 C52 -175.7(3) . . . . ?
C42 C41 C46 C45 4.6(4) . . . . ?
C4 C41 C46 C45 -171.8(3) . . . . ?
C42 C41 C46 C52 -179.8(3) . . . . ?
C4 C41 C46 C52 3.8(4) . . . . ?
C43 C44 C47 C48 -158.4(3) . . . . ?
C45 C44 C47 C48 27.9(4) . . . . ?
C43 C44 C47 C49 81.7(4) . . . . ?
C45 C44 C47 C49 -92.1(4) . . . . ?
C43 C44 C47 C50 -37.0(4) . . . . ?
C45 C44 C47 C50 149.3(3) . . . . ?
C4 C5 C51 C56 177.1(3) . . . . ?
C6 C5 C51 C56 -2.0(4) . . . . ?
C4 C5 C51 C52 -1.5(4) . . . . ?
C6 C5 C51 C52 179.4(3) . . . . ?
C56 C51 C52 C53 6.9(4) . . . . ?
C5 C51 C52 C53 -174.5(3) . . . . ?
C56 C51 C52 C46 -171.0(3) . . . . ?
C5 C51 C52 C46 7.6(4) . . . . ?
C45 C46 C52 C53 -11.1(4) . . . . ?
C41 C46 C52 C53 173.4(3) . . . . ?
C45 C46 C52 C51 166.7(3) . . . . ?
C41 C46 C52 C51 -8.8(4) . . . . ?
C51 C52 C53 C54 -4.2(5) . . . . ?
C46 C52 C53 C54 173.6(3) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C52 C53 C54 C57 -179.5(3) . . . . ?
C53 C54 C55 C56 2.4(5) . . . . ?
C57 C54 C55 C56 -178.6(3) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C54 C55 C56 C62 -178.7(3) . . . . ?
C52 C51 C56 C55 -5.1(4) . . . . ?
C5 C51 C56 C55 176.3(3) . . . . ?
C52 C51 C56 C62 174.1(3) . . . . ?
C5 C51 C56 C62 -4.5(4) . . . . ?
C53 C54 C57 C59 -86.1(7) . . . . ?
C55 C54 C57 C59 94.9(7) . . . . ?
C53 C54 C57 C60' 102.6(7) . . . . ?
C55 C54 C57 C60' -76.5(7) . . . . ?
C53 C54 C57 C60 146.6(4) . . . . ?
C55 C54 C57 C60 -32.4(5) . . . . ?
C53 C54 C57 C58 40.7(5) . . . . ?
C55 C54 C57 C58 -138.3(4) . . . . ?
C53 C54 C57 C58' -18.6(6) . . . . ?
C55 C54 C57 C58' 162.4(5) . . . . ?
C53 C54 C57 C59' -130.4(5) . . . . ?
C55 C54 C57 C59' 50.6(5) . . . . ?
C1 C6 C61 C62 -173.9(2) . . . . ?
C5 C6 C61 C62 1.4(4) . . . . ?
C1 C6 C61 C66 2.9(4) . . . . ?
C5 C6 C61 C66 178.2(2) . . . . ?
C66 C61 C62 C63 -6.0(4) . . . . ?
C6 C61 C62 C63 170.8(3) . . . . ?
C66 C61 C62 C56 175.3(2) . . . . ?
C6 C61 C62 C56 -7.9(4) . . . . ?
C55 C56 C62 C63 9.9(4) . . . . ?
C51 C56 C62 C63 -169.2(3) . . . . ?
C55 C56 C62 C61 -171.4(3) . . . . ?
C51 C56 C62 C61 9.4(4) . . . . ?
C61 C62 C63 C64 0.4(4) . . . . ?
C56 C62 C63 C64 179.0(3) . . . . ?
C62 C63 C64 C65 3.3(4) . . . . ?
C62 C63 C64 C67 -176.9(3) . . . . ?
C63 C64 C65 C66 -1.3(4) . . . . ?
C67 C64 C65 C66 178.8(3) . . . . ?
C64 C65 C66 C61 -4.2(4) . . . . ?
C64 C65 C66 C12 -179.5(3) . . . . ?
C62 C61 C66 C65 7.8(4) . . . . ?
C6 C61 C66 C65 -169.0(3) . . . . ?
C62 C61 C66 C12 -176.7(2) . . . . ?
C6 C61 C66 C12 6.5(4) . . . . ?
C13 C12 C66 C65 -18.9(4) . . . . ?
C11 C12 C66 C65 163.3(3) . . . . ?
C13 C12 C66 C61 165.8(3) . . . . ?
C11 C12 C66 C61 -12.1(4) . . . . ?
C65 C64 C67 C70 -3.8(4) . . . . ?
C63 C64 C67 C70 176.4(3) . . . . ?
C65 C64 C67 C68 -123.9(3) . . . . ?
C63 C64 C67 C68 56.3(4) . . . . ?
C65 C64 C67 C69 116.9(3) . . . . ?
C63 C64 C67 C69 -62.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        58.40
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.599 0.191 0.197 131 40 ' '
2 0.401 -0.192 0.803 131 40 ' '
3 0.599 0.308 0.697 131 40 ' '
4 0.401 0.691 0.303 131 40 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 976036'
