# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_japo411-bio
_database_code_depnum_ccdc_archive 'CCDC 811039'
_audit_update_record             
;
2011-02-01 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
#TrackingRef 'japo411.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H70 N2 O4, 2(C5 H9 N O)'
_chemical_formula_sum            'C66 H88 N4 O6'
_chemical_formula_weight         1033.40

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'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   54.957(2)
_cell_length_b                   9.4249(5)
_cell_length_c                   23.8226(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.270(4)
_cell_angle_gamma                90.00
_cell_volume                     11575.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43117
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      64.94
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43117
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         64.94
_reflns_number_total             9754
_reflns_number_gt                6726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'

_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)+(0.0511P)²+11.4089P] 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         9754
_refine_ls_number_parameters     728
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
O3 O 0.19309(3) 0.8267(2) 0.28662(7) 0.0258(4) Uani 1 1 d . . .
O4 O 0.16965(3) 0.49957(19) 0.07417(7) 0.0233(4) Uani 1 1 d . . .
O5 O 0.19360(3) 0.6956(2) -0.02705(8) 0.0287(4) Uani 1 1 d . . .
O6 O 0.16340(3) 1.03098(19) 0.13867(7) 0.0224(4) Uani 1 1 d . . .
N3 N 0.17524(4) 0.7400(2) 0.19243(8) 0.0182(5) Uani 1 1 d . . .
N4 N 0.17552(4) 0.7919(2) 0.03642(8) 0.0178(5) Uani 1 1 d . . .
C11 C 0.19409(5) 0.8207(3) 0.23682(11) 0.0212(6) Uani 1 1 d . . .
C12 C 0.17598(4) 0.7151(3) 0.13430(10) 0.0175(5) Uani 1 1 d . . .
C13 C 0.16931(4) 0.5621(3) 0.11867(11) 0.0187(5) Uani 1 1 d . . .
C14 C 0.15998(4) 0.5116(3) 0.16576(10) 0.0182(5) Uani 1 1 d . . .
C15 C 0.16340(4) 0.6182(3) 0.20821(10) 0.0168(5) Uani 1 1 d . . .
C16 C 0.15549(4) 0.6005(3) 0.25712(10) 0.0194(5) Uani 1 1 d . . .
H16 H 0.1574 0.6746 0.2854 0.023 Uiso 1 1 calc R . .
C17 C 0.14455(4) 0.4700(3) 0.26353(10) 0.0194(6) Uani 1 1 d . . .
C18 C 0.14180(5) 0.3620(3) 0.22110(11) 0.0222(6) Uani 1 1 d . . .
H18 H 0.1345 0.2736 0.2260 0.027 Uiso 1 1 calc R . .
C19 C 0.14957(4) 0.3820(3) 0.17219(11) 0.0204(5) Uani 1 1 d . . .
H19 H 0.1478 0.3084 0.1438 0.024 Uiso 1 1 calc R . .
C20 C 0.13583(5) 0.4450(3) 0.31521(11) 0.0212(6) Uani 1 1 d . . .
C21 C 0.14807(5) 0.5104(3) 0.37029(11) 0.0222(6) Uani 1 1 d . . .
H21 H 0.1621 0.5735 0.3748 0.027 Uiso 1 1 calc R . .
C22 C 0.14008(5) 0.4848(3) 0.41854(11) 0.0236(6) Uani 1 1 d . . .
H22 H 0.1489 0.5301 0.4557 0.028 Uiso 1 1 calc R . .
C23 C 0.11943(5) 0.3942(3) 0.41365(11) 0.0213(6) Uani 1 1 d . . .
C24 C 0.10743(5) 0.3283(3) 0.35875(11) 0.0263(6) Uani 1 1 d . . .
H24 H 0.0934 0.2653 0.3543 0.032 Uiso 1 1 calc R . .
C25 C 0.11544(5) 0.3521(3) 0.31048(11) 0.0244(6) Uani 1 1 d . . .
H25 H 0.1070 0.3046 0.2737 0.029 Uiso 1 1 calc R . .
C26 C 0.11094(5) 0.3654(3) 0.46616(11) 0.0237(6) Uani 1 1 d . . .
H26A H 0.1258 0.3260 0.4991 0.028 Uiso 1 1 calc R . .
H26B H 0.0972 0.2920 0.4545 0.028 Uiso 1 1 calc R . .
C27 C 0.10069(5) 0.4943(3) 0.48956(11) 0.0245(6) Uani 1 1 d . . .
H27A H 0.1144 0.5673 0.5029 0.029 Uiso 1 1 calc R . .
H27B H 0.0858 0.5354 0.4569 0.029 Uiso 1 1 calc R . .
C28 C 0.09205(5) 0.4533(3) 0.54161(11) 0.0243(6) Uani 1 1 d . . .
H28A H 0.0789 0.3771 0.5278 0.029 Uiso 1 1 calc R . .
H28B H 0.1072 0.4127 0.5737 0.029 Uiso 1 1 calc R . .
C29 C 0.08076(5) 0.5704(3) 0.56875(11) 0.0259(6) Uani 1 1 d . . .
H29A H 0.0651 0.6098 0.5378 0.031 Uiso 1 1 calc R . .
H29B H 0.0936 0.6478 0.5830 0.031 Uiso 1 1 calc R . .
C30 C 0.07352(5) 0.5143(3) 0.62090(12) 0.0287(6) Uani 1 1 d . . .
H30A H 0.0609 0.4363 0.6058 0.034 Uiso 1 1 calc R . .
H30B H 0.0893 0.4729 0.6507 0.034 Uiso 1 1 calc R . .
C31 C 0.06210(5) 0.6205(3) 0.65294(12) 0.0283(6) Uani 1 1 d . . .
H31A H 0.0464 0.6643 0.6239 0.034 Uiso 1 1 calc R . .
H31B H 0.0749 0.6967 0.6705 0.034 Uiso 1 1 calc R . .
C32 C 0.05506(6) 0.5474(3) 0.70219(13) 0.0324(7) Uani 1 1 d . . .
H32A H 0.0417 0.4750 0.6833 0.039 Uiso 1 1 calc R . .
H32B H 0.0706 0.4966 0.7284 0.039 Uiso 1 1 calc R . .
C33 C 0.04513(5) 0.6410(3) 0.74128(12) 0.0297(6) Uani 1 1 d . . .
H33A H 0.0292 0.6902 0.7161 0.036 Uiso 1 1 calc R . .
H33B H 0.0583 0.7140 0.7607 0.036 Uiso 1 1 calc R . .
C34 C 0.03927(6) 0.5545(3) 0.78903(13) 0.0329(7) Uani 1 1 d . . .
H34A H 0.0250 0.4877 0.7688 0.039 Uiso 1 1 calc R . .
H34B H 0.0548 0.4972 0.8106 0.039 Uiso 1 1 calc R . .
C35 C 0.03167(5) 0.6386(3) 0.83484(12) 0.0309(7) Uani 1 1 d . . .
H35A H 0.0466 0.6973 0.8587 0.037 Uiso 1 1 calc R . .
H35B H 0.0173 0.7036 0.8135 0.037 Uiso 1 1 calc R . .
C36 C 0.02327(6) 0.5459(3) 0.87695(13) 0.0372(7) Uani 1 1 d . . .
H36A H 0.0077 0.4916 0.8533 0.045 Uiso 1 1 calc R . .
H36B H 0.0372 0.4768 0.8963 0.045 Uiso 1 1 calc R . .
C37 C 0.01722(6) 0.6284(4) 0.92510(14) 0.0449(8) Uani 1 1 d . . .
H37A H 0.0329 0.6772 0.9506 0.067 Uiso 1 1 calc R . .
H37B H 0.0112 0.5629 0.9495 0.067 Uiso 1 1 calc R . .
H37C H 0.0036 0.6984 0.9064 0.067 Uiso 1 1 calc R . .
C38 C 0.17509(4) 0.8190(3) 0.09457(10) 0.0191(5) Uani 1 1 d . . .
C39 C 0.19505(5) 0.7148(3) 0.02431(11) 0.0220(6) Uani 1 1 d . . .
C40 C 0.21831(5) 0.6707(3) 0.07673(12) 0.0270(6) Uani 1 1 d . . .
H40A H 0.2307 0.6218 0.0623 0.041 Uiso 1 1 calc R . .
H40B H 0.2128 0.6066 0.1025 0.041 Uiso 1 1 calc R . .
H40C H 0.2265 0.7549 0.0996 0.041 Uiso 1 1 calc R . .
C41 C 0.16155(4) 0.9042(3) -0.00174(10) 0.0183(5) Uani 1 1 d . . .
C42 C 0.15506(5) 1.0078(3) 0.03235(10) 0.0195(5) Uani 1 1 d . . .
C43 C 0.16487(4) 0.9660(3) 0.09526(11) 0.0192(6) Uani 1 1 d . . .
C44 C 0.14177(5) 1.1286(3) 0.00571(11) 0.0248(6) Uani 1 1 d . . .
H44 H 0.1377 1.2004 0.0290 0.030 Uiso 1 1 calc R . .
C45 C 0.13454(5) 1.1425(3) -0.05561(11) 0.0254(6) Uani 1 1 d . . .
H45 H 0.1253 1.2247 -0.0746 0.030 Uiso 1 1 calc R . .
C46 C 0.14061(5) 1.0374(3) -0.09045(11) 0.0212(6) Uani 1 1 d . . .
C47 C 0.15438(4) 0.9162(3) -0.06331(10) 0.0190(5) Uani 1 1 d . . .
H47 H 0.1587 0.8445 -0.0863 0.023 Uiso 1 1 calc R . .
C48 C 0.13192(5) 1.0563(3) -0.15654(11) 0.0218(6) Uani 1 1 d . . .
C49 C 0.14546(5) 0.9962(3) -0.19045(11) 0.0238(6) Uani 1 1 d . . .
H49 H 0.1604 0.9398 -0.1712 0.029 Uiso 1 1 calc R . .
C50 C 0.13762(5) 1.0170(3) -0.25180(11) 0.0233(6) Uani 1 1 d . . .
H50 H 0.1473 0.9757 -0.2737 0.028 Uiso 1 1 calc R . .
C51 C 0.11570(5) 1.0977(3) -0.28177(11) 0.0224(6) Uani 1 1 d . . .
C52 C 0.10209(5) 1.1566(3) -0.24804(11) 0.0291(7) Uani 1 1 d . . .
H52 H 0.0871 1.2119 -0.2673 0.035 Uiso 1 1 calc R . .
C53 C 0.11005(5) 1.1359(3) -0.18671(11) 0.0294(7) Uani 1 1 d . . .
H53 H 0.1003 1.1773 -0.1648 0.035 Uiso 1 1 calc R . .
C54 C 0.10731(5) 1.1255(3) -0.34781(11) 0.0254(6) Uani 1 1 d . . .
H54A H 0.1226 1.1591 -0.3571 0.030 Uiso 1 1 calc R . .
H54B H 0.0944 1.2035 -0.3577 0.030 Uiso 1 1 calc R . .
C55 C 0.09549(5) 0.9997(3) -0.38838(11) 0.0251(6) Uani 1 1 d . . .
H55A H 0.1085 0.9231 -0.3814 0.030 Uiso 1 1 calc R . .
H55B H 0.0806 0.9621 -0.3787 0.030 Uiso 1 1 calc R . .
C56 C 0.08647(5) 1.0447(3) -0.45369(11) 0.0267(6) Uani 1 1 d . . .
H56A H 0.1015 1.0852 -0.4619 0.032 Uiso 1 1 calc R . .
H56B H 0.0736 1.1216 -0.4595 0.032 Uiso 1 1 calc R . .
C57 C 0.07449(5) 0.9294(3) -0.50015(11) 0.0275(6) Uani 1 1 d . . .
H57A H 0.0871 0.8511 -0.4951 0.033 Uiso 1 1 calc R . .
H57B H 0.0589 0.8905 -0.4940 0.033 Uiso 1 1 calc R . .
C58 C 0.06710(6) 0.9898(3) -0.56325(11) 0.0308(7) Uani 1 1 d . . .
H58A H 0.0543 1.0669 -0.5676 0.037 Uiso 1 1 calc R . .
H58B H 0.0828 1.0326 -0.5678 0.037 Uiso 1 1 calc R . .
C59 C 0.05572(5) 0.8843(3) -0.61373(11) 0.0283(6) Uani 1 1 d . . .
H59A H 0.0403 0.8382 -0.6091 0.034 Uiso 1 1 calc R . .
H59B H 0.0687 0.8096 -0.6115 0.034 Uiso 1 1 calc R . .
C60 C 0.04784(6) 0.9571(3) -0.67473(11) 0.0321(7) Uani 1 1 d . . .
H60A H 0.0341 1.0270 -0.6773 0.039 Uiso 1 1 calc R . .
H60B H 0.0630 1.0103 -0.6771 0.039 Uiso 1 1 calc R . .
C61 C 0.03813(5) 0.8591(3) -0.72860(11) 0.0282(6) Uani 1 1 d . . .
H61A H 0.0229 0.8058 -0.7268 0.034 Uiso 1 1 calc R . .
H61B H 0.0519 0.7895 -0.7268 0.034 Uiso 1 1 calc R . .
C62 C 0.03057(6) 0.9389(3) -0.78775(11) 0.0312(7) Uani 1 1 d . . .
H62A H 0.0455 0.9970 -0.7884 0.037 Uiso 1 1 calc R . .
H62B H 0.0161 1.0043 -0.7905 0.037 Uiso 1 1 calc R . .
C63 C 0.02233(6) 0.8408(3) -0.84232(11) 0.0314(7) Uani 1 1 d . . .
H63A H 0.0372 0.7790 -0.8405 0.038 Uiso 1 1 calc R . .
H63B H 0.0081 0.7789 -0.8403 0.038 Uiso 1 1 calc R . .
C64 C 0.01329(6) 0.9183(3) -0.90199(12) 0.0379(7) Uani 1 1 d . . .
H64A H 0.0274 0.9811 -0.9042 0.045 Uiso 1 1 calc R . .
H64B H -0.0018 0.9785 -0.9046 0.045 Uiso 1 1 calc R . .
C65 C 0.00576(7) 0.8160(4) -0.95460(13) 0.0531(10) Uani 1 1 d . . .
H65A H 0.0207 0.7564 -0.9523 0.080 Uiso 1 1 calc R . .
H65B H 0.0003 0.8699 -0.9921 0.080 Uiso 1 1 calc R . .
H65C H -0.0086 0.7558 -0.9533 0.080 Uiso 1 1 calc R . .
C66 C 0.21535(5) 0.8879(3) 0.22020(11) 0.0234(6) Uani 1 1 d . . .
H66A H 0.2079 0.9567 0.1880 0.035 Uiso 1 1 calc R . .
H66B H 0.2246 0.8144 0.2066 0.035 Uiso 1 1 calc R . .
H66C H 0.2274 0.9364 0.2552 0.035 Uiso 1 1 calc R . .
O1X O 0.22453(3) 0.5582(2) 0.22687(9) 0.0320(5) Uani 1 1 d . . .
N1X N 0.21715(4) 0.3268(2) 0.24462(9) 0.0261(5) Uani 1 1 d . . .
C1X C 0.22156(5) 0.4642(3) 0.26003(12) 0.0267(6) Uani 1 1 d . . .
C2X C 0.22297(5) 0.4810(3) 0.32384(12) 0.0326(7) Uani 1 1 d . . .
H2X1 H 0.2122 0.5618 0.3279 0.039 Uiso 1 1 calc R . .
H2X2 H 0.2411 0.4968 0.3507 0.039 Uiso 1 1 calc R . .
C3X C 0.21250(6) 0.3411(3) 0.33838(13) 0.0369(7) Uani 1 1 d . . .
H3X H 0.1940 0.3504 0.3343 0.044 Uiso 1 1 calc R . .
H3Y H 0.2225 0.3102 0.3796 0.044 Uiso 1 1 calc R . .
C4X C 0.21568(5) 0.2359(3) 0.29265(12) 0.0320(7) Uani 1 1 d . . .
H4X H 0.2317 0.1792 0.3099 0.038 Uiso 1 1 calc R . .
H4Y H 0.2006 0.1709 0.2783 0.038 Uiso 1 1 calc R . .
C5X C 0.21734(6) 0.2710(3) 0.18850(12) 0.0326(7) Uani 1 1 d . . .
H5X H 0.2012 0.2193 0.1686 0.049 Uiso 1 1 calc R . .
H5Y H 0.2321 0.2065 0.1958 0.049 Uiso 1 1 calc R . .
H5Z H 0.2189 0.3493 0.1629 0.049 Uiso 1 1 calc R . .
O1Z O 0.21954(4) 0.0247(3) 0.06452(10) 0.0518(6) Uani 1 1 d . . .
C2Z C 0.21939(6) 0.0818(4) 0.02013(15) 0.0478(9) Uani 1 1 d D . .
C4Z C 0.21228(7) 0.2118(4) -0.06833(15) 0.0526(10) Uani 1 1 d . . .
H4Z1 H 0.2224 0.2977 -0.0697 0.063 Uiso 1 1 calc R . .
H4Z2 H 0.1947 0.2189 -0.0990 0.063 Uiso 1 1 calc R . .
N3Z N 0.21127(8) 0.1887(5) -0.01136(18) 0.0310(11) Uani 0.60 1 d P . .
C5Z C 0.23305(10) -0.0176(6) -0.0170(2) 0.0339(11) Uani 0.60 1 d P . .
H5Z1 H 0.2520 -0.0266 0.0044 0.041 Uiso 0.60 1 calc PR . .
H5Z2 H 0.2252 -0.1133 -0.0246 0.041 Uiso 0.60 1 calc PR . .
C6Z C 0.20031(12) 0.2949(6) 0.0157(3) 0.0370(14) Uani 0.60 1 d P . .
H6Z1 H 0.2024 0.2664 0.0567 0.055 Uiso 0.60 1 calc PR . .
H6Z2 H 0.1818 0.3055 -0.0075 0.055 Uiso 0.60 1 calc PR . .
H6Z3 H 0.2092 0.3855 0.0164 0.055 Uiso 0.60 1 calc PR . .
C8Z C 0.22703(14) 0.0682(9) -0.0757(3) 0.059(2) Uani 0.60 1 d P . .
H8Z1 H 0.2158 0.0121 -0.1101 0.071 Uiso 0.60 1 calc PR . .
H8Z2 H 0.2433 0.0917 -0.0827 0.071 Uiso 0.60 1 calc PR . .
N7W N 0.21618(12) 0.1019(8) -0.0360(3) 0.0387(16) Uani 0.40 1 d P . .
C9W C 0.21941(18) -0.0247(11) -0.0642(5) 0.050(2) Uani 0.40 1 d P . .
H9W1 H 0.2024 -0.0621 -0.0884 0.075 Uiso 0.40 1 calc PR . .
H9W2 H 0.2285 -0.0946 -0.0337 0.075 Uiso 0.40 1 calc PR . .
H9W3 H 0.2296 -0.0052 -0.0899 0.075 Uiso 0.40 1 calc PR . .
C10W C 0.2104(2) 0.3423(11) -0.0204(4) 0.067(3) Uani 0.40 1 d P . .
H10A H 0.2257 0.4054 -0.0119 0.080 Uiso 0.40 1 d PR . .
H10B H 0.1944 0.3996 -0.0363 0.080 Uiso 0.40 1 d PR . .
C11W C 0.2131(2) 0.2330(6) 0.0301(6) 0.092(6) Uani 0.40 1 d PD . .
H11A H 0.2268 0.2675 0.0668 0.110 Uiso 0.40 1 calc PR . .
H11B H 0.1966 0.2328 0.0382 0.110 Uiso 0.40 1 calc PR . .


_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
O3 C11 1.208(3) . ?
O4 C13 1.219(3) . ?
O5 C39 1.212(3) . ?
O6 C43 1.228(3) . ?
N3 C11 1.418(3) . ?
N3 C12 1.419(3) . ?
N3 C15 1.432(3) . ?
N4 C39 1.406(3) . ?
N4 C38 1.417(3) . ?
N4 C41 1.433(3) . ?
C11 C66 1.497(3) . ?
C12 C38 1.351(4) . ?
C12 C13 1.503(4) . ?
C13 C14 1.465(3) . ?
C14 C19 1.379(4) . ?
C14 C15 1.391(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.401(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(4) . ?
C17 C20 1.486(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 C25 1.396(4) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C26 1.504(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.523(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.524(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.515(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.520(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.497(4) . ?
C39 C40 1.503(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C47 1.385(3) . ?
C41 C42 1.393(3) . ?
C42 C44 1.383(4) . ?
C42 C43 1.460(3) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(4) . ?
C46 C48 1.489(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.388(4) . ?
C48 C49 1.395(4) . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(4) . ?
C51 C54 1.501(3) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.526(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.521(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.528(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.525(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.518(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.520(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.523(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.530(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.520(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.521(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1X C1X 1.235(3) . ?
N1X C1X 1.345(4) . ?
N1X C5X 1.440(4) . ?
N1X C4X 1.455(4) . ?
C1X C2X 1.503(4) . ?
C2X C3X 1.526(4) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C4X 1.527(4) . ?
C3X H3X 0.9900 . ?
C3X H3Y 0.9900 . ?
C4X H4X 0.9900 . ?
C4X H4Y 0.9900 . ?
C5X H5X 0.9800 . ?
C5X H5Y 0.9800 . ?
C5X H5Z 0.9800 . ?
O1Z C2Z 1.184(4) . ?
C2Z N3Z 1.243(6) . ?
C2Z N7W 1.300(8) . ?
C2Z C11W 1.504(2) . ?
C2Z C5Z 1.638(6) . ?
C4Z N3Z 1.395(5) . ?
C4Z C8Z 1.618(7) . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
N3Z C6Z 1.431(7) . ?
C5Z C8Z 1.550(8) . ?
C5Z H5Z1 0.9900 . ?
C5Z H5Z2 0.9900 . ?
C6Z H6Z1 0.9800 . ?
C6Z H6Z2 0.9800 . ?
C6Z H6Z3 0.9800 . ?
C8Z H8Z1 0.9900 . ?
C8Z H8Z2 0.9900 . ?
N7W C9W 1.410(11) . ?
C9W H9W1 0.9800 . ?
C9W H9W2 0.9800 . ?
C9W H9W3 0.9800 . ?
C10W C11W 1.551(15) . ?
C10W H10A 0.9900 . ?
C10W H10B 0.9900 . ?
C11W H11A 0.9900 . ?
C11W H11B 0.9900 . ?

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
C11 N3 C12 123.8(2) . . ?
C11 N3 C15 121.01(19) . . ?
C12 N3 C15 107.00(19) . . ?
C39 N4 C38 124.5(2) . . ?
C39 N4 C41 122.06(19) . . ?
C38 N4 C41 107.45(19) . . ?
O3 C11 N3 119.1(2) . . ?
O3 C11 C66 123.0(2) . . ?
N3 C11 C66 117.7(2) . . ?
C38 C12 N3 123.8(2) . . ?
C38 C12 C13 125.2(2) . . ?
N3 C12 C13 108.3(2) . . ?
O4 C13 C14 128.6(2) . . ?
O4 C13 C12 127.1(2) . . ?
C14 C13 C12 104.0(2) . . ?
C19 C14 C15 121.0(2) . . ?
C19 C14 C13 129.9(2) . . ?
C15 C14 C13 109.1(2) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 N3 128.3(2) . . ?
C14 C15 N3 110.33(19) . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C20 120.2(2) . . ?
C18 C17 C20 119.7(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C14 C19 C18 118.3(2) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C25 117.8(2) . . ?
C21 C20 C17 121.4(2) . . ?
C25 C20 C17 120.9(2) . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C26 121.3(2) . . ?
C22 C23 C26 121.3(2) . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C23 C26 C27 114.9(2) . . ?
C23 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 110.8(2) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 116.8(2) . . ?
C29 C28 H28A 108.1 . . ?
C27 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 110.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 116.8(2) . . ?
C31 C30 H30A 108.1 . . ?
C29 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C30 C31 C32 110.4(2) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 116.9(2) . . ?
C33 C32 H32A 108.1 . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C32 C33 C34 111.2(2) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 116.1(2) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 113.4(2) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.7(3) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 N4 123.0(2) . . ?
C12 C38 C43 125.9(2) . . ?
N4 C38 C43 108.1(2) . . ?
O5 C39 N4 119.7(2) . . ?
O5 C39 C40 122.5(2) . . ?
N4 C39 C40 117.5(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C41 C42 121.6(2) . . ?
C47 C41 N4 128.7(2) . . ?
C42 C41 N4 109.7(2) . . ?
C44 C42 C41 120.7(2) . . ?
C44 C42 C43 129.9(2) . . ?
C41 C42 C43 109.4(2) . . ?
O6 C43 C42 128.4(2) . . ?
O6 C43 C38 127.2(2) . . ?
C42 C43 C38 104.2(2) . . ?
C45 C44 C42 118.5(2) . . ?
C45 C44 H44 120.8 . . ?
C42 C44 H44 120.8 . . ?
C44 C45 C46 121.2(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 C48 120.7(2) . . ?
C45 C46 C48 119.0(2) . . ?
C41 C47 C46 117.8(2) . . ?
C41 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C53 C48 C49 117.4(2) . . ?
C53 C48 C46 121.0(2) . . ?
C49 C48 C46 121.6(2) . . ?
C50 C49 C48 121.3(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.7(2) . . ?
C52 C51 C54 120.3(2) . . ?
C50 C51 C54 122.0(2) . . ?
C53 C52 C51 121.2(2) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C48 121.5(2) . . ?
C52 C53 H53 119.3 . . ?
C48 C53 H53 119.3 . . ?
C51 C54 C55 115.9(2) . . ?
C51 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C51 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C56 C55 C54 110.3(2) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 116.6(2) . . ?
C55 C56 H56A 108.1 . . ?
C57 C56 H56A 108.1 . . ?
C55 C56 H56B 108.1 . . ?
C57 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C58 C57 C56 110.5(2) . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C59 C58 C57 115.6(2) . . ?
C59 C58 H58A 108.4 . . ?
C57 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
C57 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C58 C59 C60 111.3(2) . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 115.5(2) . . ?
C61 C60 H60A 108.4 . . ?
C59 C60 H60A 108.4 . . ?
C61 C60 H60B 108.4 . . ?
C59 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
C60 C61 C62 112.6(2) . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 C63 113.1(2) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 C62 114.1(3) . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 C65 111.9(3) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C11 C66 H66A 109.5 . . ?
C11 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C11 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1X N1X C5X 123.1(2) . . ?
C1X N1X C4X 114.0(2) . . ?
C5X N1X C4X 122.4(2) . . ?
O1X C1X N1X 124.5(3) . . ?
O1X C1X C2X 126.8(3) . . ?
N1X C1X C2X 108.6(2) . . ?
C1X C2X C3X 104.3(2) . . ?
C1X C2X H2X1 110.9 . . ?
C3X C2X H2X1 110.9 . . ?
C1X C2X H2X2 110.9 . . ?
C3X C2X H2X2 110.9 . . ?
H2X1 C2X H2X2 108.9 . . ?
C2X C3X C4X 104.7(2) . . ?
C2X C3X H3X 110.8 . . ?
C4X C3X H3X 110.8 . . ?
C2X C3X H3Y 110.8 . . ?
C4X C3X H3Y 110.8 . . ?
H3X C3X H3Y 108.9 . . ?
N1X C4X C3X 103.3(2) . . ?
N1X C4X H4X 111.1 . . ?
C3X C4X H4X 111.1 . . ?
N1X C4X H4Y 111.1 . . ?
C3X C4X H4Y 111.1 . . ?
H4X C4X H4Y 109.1 . . ?
N1X C5X H5X 109.5 . . ?
N1X C5X H5Y 109.5 . . ?
H5X C5X H5Y 109.5 . . ?
N1X C5X H5Z 109.5 . . ?
H5X C5X H5Z 109.5 . . ?
H5Y C5X H5Z 109.5 . . ?
O1Z C2Z N3Z 142.9(5) . . ?
O1Z C2Z N7W 160.2(5) . . ?
N3Z C2Z N7W 50.9(4) . . ?
O1Z C2Z C11W 102.7(6) . . ?
N7W C2Z C11W 93.9(7) . . ?
O1Z C2Z C5Z 111.1(4) . . ?
N3Z C2Z C5Z 105.9(4) . . ?
N7W C2Z C5Z 56.8(4) . . ?
C11W C2Z C5Z 143.2(6) . . ?
N3Z C4Z C8Z 99.5(4) . . ?
N3Z C4Z H4Z1 111.9 . . ?
C8Z C4Z H4Z1 111.9 . . ?
N3Z C4Z H4Z2 111.9 . . ?
C8Z C4Z H4Z2 111.9 . . ?
H4Z1 C4Z H4Z2 109.6 . . ?
C2Z N3Z C4Z 125.9(5) . . ?
C2Z N3Z C6Z 114.5(4) . . ?
C4Z N3Z C6Z 119.6(5) . . ?
C8Z C5Z C2Z 101.2(4) . . ?
C8Z C5Z H5Z1 111.5 . . ?
C2Z C5Z H5Z1 111.5 . . ?
C8Z C5Z H5Z2 111.5 . . ?
C2Z C5Z H5Z2 111.5 . . ?
H5Z1 C5Z H5Z2 109.3 . . ?
N3Z C6Z H6Z1 109.5 . . ?
N3Z C6Z H6Z2 109.5 . . ?
H6Z1 C6Z H6Z2 109.5 . . ?
N3Z C6Z H6Z3 109.5 . . ?
H6Z1 C6Z H6Z3 109.5 . . ?
H6Z2 C6Z H6Z3 109.5 . . ?
N3Z C6Z H10B 95.2 . . ?
H6Z1 C6Z H10B 154.6 . . ?
H6Z2 C6Z H10B 65.7 . . ?
H6Z3 C6Z H10B 54.3 . . ?
C5Z C8Z C4Z 107.2(4) . . ?
C5Z C8Z H8Z1 110.3 . . ?
C4Z C8Z H8Z1 110.3 . . ?
C5Z C8Z H8Z2 110.3 . . ?
C4Z C8Z H8Z2 110.3 . . ?
H8Z1 C8Z H8Z2 108.5 . . ?
C2Z N7W C9W 111.8(8) . . ?
N7W C9W H9W1 109.5 . . ?
N7W C9W H9W2 109.5 . . ?
H9W1 C9W H9W2 109.5 . . ?
N7W C9W H9W3 109.5 . . ?
H9W1 C9W H9W3 109.5 . . ?
H9W2 C9W H9W3 109.5 . . ?
C11W C10W H10A 113.3 . . ?
C11W C10W H10B 119.5 . . ?
H10A C10W H10B 109.2 . . ?
C2Z C11W C10W 118.2(9) . . ?
C2Z C11W H11A 107.8 . . ?
C10W C11W H11A 107.8 . . ?
C2Z C11W H11B 107.8 . . ?
C10W C11W H11B 107.8 . . ?
H11A C11W H11B 107.1 . . ?

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
C12 N3 C11 O3 -173.9(2) . . . . ?
C15 N3 C11 O3 -29.6(3) . . . . ?
C12 N3 C11 C66 2.5(3) . . . . ?
C15 N3 C11 C66 146.8(2) . . . . ?
C11 N3 C12 C38 -60.8(3) . . . . ?
C15 N3 C12 C38 150.7(2) . . . . ?
C11 N3 C12 C13 137.0(2) . . . . ?
C15 N3 C12 C13 -11.5(2) . . . . ?
C38 C12 C13 O4 23.4(4) . . . . ?
N3 C12 C13 O4 -174.8(2) . . . . ?
C38 C12 C13 C14 -151.2(2) . . . . ?
N3 C12 C13 C14 10.7(2) . . . . ?
O4 C13 C14 C19 0.7(4) . . . . ?
C12 C13 C14 C19 175.1(2) . . . . ?
O4 C13 C14 C15 179.7(2) . . . . ?
C12 C13 C14 C15 -5.8(2) . . . . ?
C19 C14 C15 C16 -2.8(3) . . . . ?
C13 C14 C15 C16 178.1(2) . . . . ?
C19 C14 C15 N3 178.1(2) . . . . ?
C13 C14 C15 N3 -1.0(3) . . . . ?
C11 N3 C15 C16 39.4(3) . . . . ?
C12 N3 C15 C16 -171.1(2) . . . . ?
C11 N3 C15 C14 -141.6(2) . . . . ?
C12 N3 C15 C14 7.9(2) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
N3 C15 C16 C17 -179.3(2) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C15 C16 C17 C20 179.8(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C20 C17 C18 C19 179.6(2) . . . . ?
C15 C14 C19 C18 2.1(3) . . . . ?
C13 C14 C19 C18 -179.0(2) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C16 C17 C20 C21 -30.9(3) . . . . ?
C18 C17 C20 C21 149.1(2) . . . . ?
C16 C17 C20 C25 150.7(2) . . . . ?
C18 C17 C20 C25 -29.3(3) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C17 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C26 179.4(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C26 C23 C24 C25 -178.7(2) . . . . ?
C23 C24 C25 C20 -0.7(4) . . . . ?
C21 C20 C25 C24 1.2(4) . . . . ?
C17 C20 C25 C24 179.6(2) . . . . ?
C24 C23 C26 C27 -118.2(3) . . . . ?
C22 C23 C26 C27 63.6(3) . . . . ?
C23 C26 C27 C28 178.7(2) . . . . ?
C26 C27 C28 C29 -178.6(2) . . . . ?
C27 C28 C29 C30 -178.9(2) . . . . ?
C28 C29 C30 C31 179.5(2) . . . . ?
C29 C30 C31 C32 178.0(2) . . . . ?
C30 C31 C32 C33 175.9(2) . . . . ?
C31 C32 C33 C34 -179.1(2) . . . . ?
C32 C33 C34 C35 174.3(2) . . . . ?
C33 C34 C35 C36 173.7(2) . . . . ?
C34 C35 C36 C37 176.5(3) . . . . ?
N3 C12 C38 N4 -179.2(2) . . . . ?
C13 C12 C38 N4 -20.0(4) . . . . ?
N3 C12 C38 C43 -21.0(4) . . . . ?
C13 C12 C38 C43 138.1(2) . . . . ?
C39 N4 C38 C12 -56.2(3) . . . . ?
C41 N4 C38 C12 150.8(2) . . . . ?
C39 N4 C38 C43 142.3(2) . . . . ?
C41 N4 C38 C43 -10.7(2) . . . . ?
C38 N4 C39 O5 179.2(2) . . . . ?
C41 N4 C39 O5 -31.5(4) . . . . ?
C38 N4 C39 C40 -6.2(4) . . . . ?
C41 N4 C39 C40 143.0(2) . . . . ?
C39 N4 C41 C47 33.8(4) . . . . ?
C38 N4 C41 C47 -172.4(2) . . . . ?
C39 N4 C41 C42 -147.2(2) . . . . ?
C38 N4 C41 C42 6.7(3) . . . . ?
C47 C41 C42 C44 -1.8(4) . . . . ?
N4 C41 C42 C44 179.0(2) . . . . ?
C47 C41 C42 C43 179.4(2) . . . . ?
N4 C41 C42 C43 0.2(3) . . . . ?
C44 C42 C43 O6 -0.2(4) . . . . ?
C41 C42 C43 O6 178.5(2) . . . . ?
C44 C42 C43 C38 174.8(3) . . . . ?
C41 C42 C43 C38 -6.6(3) . . . . ?
C12 C38 C43 O6 24.8(4) . . . . ?
N4 C38 C43 O6 -174.4(2) . . . . ?
C12 C38 C43 C42 -150.2(2) . . . . ?
N4 C38 C43 C42 10.6(2) . . . . ?
C41 C42 C44 C45 1.5(4) . . . . ?
C43 C42 C44 C45 -179.9(2) . . . . ?
C42 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C44 C45 C46 C48 178.8(2) . . . . ?
C42 C41 C47 C46 0.9(3) . . . . ?
N4 C41 C47 C46 179.8(2) . . . . ?
C45 C46 C47 C41 0.3(3) . . . . ?
C48 C46 C47 C41 -179.0(2) . . . . ?
C47 C46 C48 C53 152.0(3) . . . . ?
C45 C46 C48 C53 -27.3(4) . . . . ?
C47 C46 C48 C49 -28.6(4) . . . . ?
C45 C46 C48 C49 152.1(3) . . . . ?
C53 C48 C49 C50 1.0(4) . . . . ?
C46 C48 C49 C50 -178.4(2) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C49 C50 C51 C52 0.2(4) . . . . ?
C49 C50 C51 C54 178.1(2) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
C54 C51 C52 C53 -177.8(3) . . . . ?
C51 C52 C53 C48 0.2(4) . . . . ?
C49 C48 C53 C52 -0.7(4) . . . . ?
C46 C48 C53 C52 178.7(3) . . . . ?
C52 C51 C54 C55 -109.6(3) . . . . ?
C50 C51 C54 C55 72.6(3) . . . . ?
C51 C54 C55 C56 176.7(2) . . . . ?
C54 C55 C56 C57 179.1(2) . . . . ?
C55 C56 C57 C58 -178.5(2) . . . . ?
C56 C57 C58 C59 178.1(2) . . . . ?
C57 C58 C59 C60 177.3(2) . . . . ?
C58 C59 C60 C61 175.5(2) . . . . ?
C59 C60 C61 C62 179.8(2) . . . . ?
C60 C61 C62 C63 176.5(2) . . . . ?
C61 C62 C63 C64 176.8(2) . . . . ?
C62 C63 C64 C65 179.1(3) . . . . ?
C5X N1X C1X O1X 4.9(4) . . . . ?
C4X N1X C1X O1X 177.0(2) . . . . ?
C5X N1X C1X C2X -173.4(2) . . . . ?
C4X N1X C1X C2X -1.4(3) . . . . ?
O1X C1X C2X C3X 168.9(2) . . . . ?
N1X C1X C2X C3X -12.8(3) . . . . ?
C1X C2X C3X C4X 21.2(3) . . . . ?
C1X N1X C4X C3X 14.9(3) . . . . ?
C5X N1X C4X C3X -173.0(2) . . . . ?
C2X C3X C4X N1X -21.7(3) . . . . ?
O1Z C2Z N3Z C4Z -170.5(4) . . . . ?
N7W C2Z N3Z C4Z -11.3(5) . . . . ?
C11W C2Z N3Z C4Z 159.4(9) . . . . ?
C5Z C2Z N3Z C4Z 3.9(5) . . . . ?
O1Z C2Z N3Z C6Z 10.1(8) . . . . ?
N7W C2Z N3Z C6Z 169.4(6) . . . . ?
C11W C2Z N3Z C6Z -19.9(6) . . . . ?
C5Z C2Z N3Z C6Z -175.4(4) . . . . ?
C8Z C4Z N3Z C2Z -1.7(6) . . . . ?
C8Z C4Z N3Z C6Z 177.6(5) . . . . ?
O1Z C2Z C5Z C8Z 172.3(4) . . . . ?
N3Z C2Z C5Z C8Z -4.1(5) . . . . ?
N7W C2Z C5Z C8Z 10.0(5) . . . . ?
C11W C2Z C5Z C8Z -32.5(10) . . . . ?
C2Z C5Z C8Z C4Z 3.2(6) . . . . ?
N3Z C4Z C8Z C5Z -1.5(6) . . . . ?
O1Z C2Z N7W C9W -30.1(16) . . . . ?
N3Z C2Z N7W C9W -170.9(8) . . . . ?
C11W C2Z N7W C9W -177.3(7) . . . . ?
C5Z C2Z N7W C9W 26.6(5) . . . . ?
O1Z C2Z C11W C10W -178.4(8) . . . . ?
N3Z C2Z C11W C10W -16.5(7) . . . . ?
N7W C2Z C11W C10W -9.2(9) . . . . ?
C5Z C2Z C11W C10W 25.3(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        64.94
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.053


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_japo208n
_database_code_depnum_ccdc_archive 'CCDC 1033834'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H70 N2 O6'
_chemical_formula_sum            'C56 H70 N2 O6'
_chemical_formula_weight         867.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3342(8)
_cell_length_b                   55.144(5)
_cell_length_c                   10.6926(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6630(10)
_cell_angle_gamma                90.00
_cell_volume                     4754.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17123
_cell_measurement_theta_min      0.74
_cell_measurement_theta_max      27.00
_exptl_crystal_description       platelet
_exptl_crystal_colour            violet
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17123
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             10140
_reflns_number_gt                5859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'

_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)+(0.0657P)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         10140
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.001
_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 1.00253(17) 0.23507(2) 0.27609(13) 0.0289(3) Uani 1 1 d . . .
O2 O 0.63449(18) 0.17273(2) 0.54100(13) 0.0305(3) Uani 1 1 d . . .
O3 O 0.44097(18) 0.06905(2) -0.15336(13) 0.0341(4) Uani 1 1 d . . .
O4 O 0.56810(18) 0.19599(2) 0.79866(13) 0.0308(3) Uani 1 1 d . . .
O5 O 0.79020(16) 0.26152(2) 0.45166(12) 0.0244(3) Uani 1 1 d . . .
O6 O 0.13174(18) 0.38120(2) 0.62655(14) 0.0330(4) Uani 1 1 d . . .
N1 N 0.86996(19) 0.21120(3) 0.39106(14) 0.0210(4) Uani 1 1 d . . .
N2 N 0.65888(19) 0.22054(3) 0.65976(14) 0.0222(4) Uani 1 1 d . . .
C1 C 0.9864(2) 0.22943(3) 0.38198(19) 0.0232(4) Uani 1 1 d . . .
C2 C 0.7914(2) 0.20717(3) 0.49182(17) 0.0216(4) Uani 1 1 d . . .
C3 C 0.7125(2) 0.18248(3) 0.47160(18) 0.0234(4) Uani 1 1 d . . .
C4 C 0.7365(2) 0.17430(3) 0.34735(18) 0.0213(4) Uani 1 1 d . . .
C5 C 0.8305(2) 0.19150(3) 0.30168(18) 0.0207(4) Uani 1 1 d . . .
C6 C 0.8748(2) 0.18741(4) 0.18662(18) 0.0234(4) Uani 1 1 d . . .
H6 H 0.9415 0.1986 0.1549 0.028 Uiso 1 1 calc R . .
C7 C 0.8176(2) 0.16632(3) 0.12014(18) 0.0236(4) Uani 1 1 d . . .
H7 H 0.8482 0.1632 0.0418 0.028 Uiso 1 1 calc R . .
C8 C 0.7170(2) 0.14909(3) 0.16130(18) 0.0227(4) Uani 1 1 d . . .
C9 C 0.6790(2) 0.15344(3) 0.27862(18) 0.0230(4) Uani 1 1 d . . .
H9 H 0.6138 0.1421 0.3114 0.028 Uiso 1 1 calc R . .
C10 C 0.6498(2) 0.12754(3) 0.08089(18) 0.0225(4) Uani 1 1 d . . .
C11 C 0.6077(2) 0.10651(4) 0.13705(19) 0.0266(5) Uani 1 1 d . . .
H11 H 0.6272 0.1058 0.2284 0.032 Uiso 1 1 calc R . .
C12 C 0.5378(2) 0.08646(4) 0.06389(19) 0.0277(5) Uani 1 1 d . . .
H12 H 0.5096 0.0724 0.1049 0.033 Uiso 1 1 calc R . .
C13 C 0.5098(2) 0.08733(3) -0.06984(19) 0.0263(5) Uani 1 1 d . . .
C14 C 0.3924(3) 0.04702(3) -0.10307(19) 0.0287(5) Uani 1 1 d . . .
H14A H 0.3115 0.0503 -0.0516 0.034 Uiso 1 1 calc R . .
H14B H 0.4901 0.0388 -0.0471 0.034 Uiso 1 1 calc R . .
C15 C 0.3146(3) 0.03142(4) -0.2194(2) 0.0304(5) Uani 1 1 d . . .
H15A H 0.3947 0.0298 -0.2733 0.036 Uiso 1 1 calc R . .
H15B H 0.2157 0.0399 -0.2718 0.036 Uiso 1 1 calc R . .
C16 C 0.2629(3) 0.00615(4) -0.18822(19) 0.0297(5) Uani 1 1 d . . .
H16A H 0.1810 0.0075 -0.1357 0.036 Uiso 1 1 calc R . .
H16B H 0.3610 -0.0026 -0.1363 0.036 Uiso 1 1 calc R . .
C17 C 0.1866(3) -0.00835(4) -0.31126(19) 0.0305(5) Uani 1 1 d . . .
H17A H 0.0887 0.0006 -0.3619 0.037 Uiso 1 1 calc R . .
H17B H 0.2684 -0.0091 -0.3641 0.037 Uiso 1 1 calc R . .
C18 C 0.1332(3) -0.03420(4) -0.2903(2) 0.0305(5) Uani 1 1 d . . .
H18A H 0.2301 -0.0433 -0.2390 0.037 Uiso 1 1 calc R . .
H18B H 0.0486 -0.0337 -0.2399 0.037 Uiso 1 1 calc R . .
C19 C 0.0621(3) -0.04754(3) -0.4166(2) 0.0303(5) Uani 1 1 d . . .
H19A H 0.1466 -0.0477 -0.4672 0.036 Uiso 1 1 calc R . .
H19B H -0.0348 -0.0384 -0.4671 0.036 Uiso 1 1 calc R . .
C20 C 0.0083(3) -0.07364(3) -0.4014(2) 0.0306(5) Uani 1 1 d . . .
H20A H 0.1033 -0.0827 -0.3473 0.037 Uiso 1 1 calc R . .
H20B H -0.0812 -0.0735 -0.3558 0.037 Uiso 1 1 calc R . .
C21 C -0.0530(3) -0.08667(4) -0.5300(2) 0.0311(5) Uani 1 1 d . . .
H21A H 0.0376 -0.0869 -0.5745 0.037 Uiso 1 1 calc R . .
H21B H -0.1458 -0.0773 -0.5846 0.037 Uiso 1 1 calc R . .
C22 C -0.1116(3) -0.11265(4) -0.5194(2) 0.0321(5) Uani 1 1 d . . .
H22A H -0.2078 -0.1124 -0.4809 0.038 Uiso 1 1 calc R . .
H22B H -0.0216 -0.1219 -0.4606 0.038 Uiso 1 1 calc R . .
C23 C -0.1612(3) -0.12557(4) -0.6499(2) 0.0397(6) Uani 1 1 d . . .
H23A H -0.0590 -0.1299 -0.6760 0.048 Uiso 1 1 calc R . .
H23B H -0.2245 -0.1141 -0.7151 0.048 Uiso 1 1 calc R . .
C24 C -0.2661(3) -0.14870(4) -0.6529(2) 0.0403(6) Uani 1 1 d . . .
H24A H -0.3612 -0.1449 -0.6164 0.048 Uiso 1 1 calc R . .
H24B H -0.3111 -0.1537 -0.7439 0.048 Uiso 1 1 calc R . .
C25 C -0.1709(3) -0.16930(4) -0.5793(2) 0.0492(7) Uani 1 1 d . . .
H25A H -0.0746 -0.1729 -0.6132 0.074 Uiso 1 1 calc R . .
H25B H -0.2423 -0.1837 -0.5887 0.074 Uiso 1 1 calc R . .
H25C H -0.1333 -0.1649 -0.4877 0.074 Uiso 1 1 calc R . .
C26 C 0.5514(3) 0.10826(4) -0.12725(19) 0.0297(5) Uani 1 1 d . . .
H26 H 0.5333 0.1089 -0.2185 0.036 Uiso 1 1 calc R . .
C27 C 0.6187(2) 0.12804(4) -0.05323(19) 0.0274(5) Uani 1 1 d . . .
H27 H 0.6442 0.1422 -0.0946 0.033 Uiso 1 1 calc R . .
C28 C 0.7468(2) 0.22489(3) 0.56507(17) 0.0208(4) Uani 1 1 d . . .
C29 C 0.6783(3) 0.20103(3) 0.74907(19) 0.0255(5) Uani 1 1 d . . .
C30 C 0.8472(3) 0.18963(4) 0.7880(2) 0.0322(5) Uani 1 1 d . . .
H30A H 0.9005 0.1938 0.8780 0.048 Uiso 1 1 calc R . .
H30B H 0.9149 0.1956 0.7318 0.048 Uiso 1 1 calc R . .
H30C H 0.8365 0.1720 0.7797 0.048 Uiso 1 1 calc R . .
C31 C 0.5647(2) 0.24174(3) 0.66981(17) 0.0207(4) Uani 1 1 d . . .
C32 C 0.6005(2) 0.25993(3) 0.58983(17) 0.0208(4) Uani 1 1 d . . .
C33 C 0.7253(2) 0.25099(3) 0.52739(17) 0.0207(4) Uani 1 1 d . . .
C34 C 0.5266(2) 0.28260(3) 0.58158(17) 0.0212(4) Uani 1 1 d . . .
H34 H 0.5520 0.2947 0.5262 0.025 Uiso 1 1 calc R . .
C35 C 0.4145(2) 0.28745(3) 0.65577(18) 0.0227(4) Uani 1 1 d . . .
C36 C 0.3834(2) 0.26910(3) 0.73795(18) 0.0227(4) Uani 1 1 d . . .
H36 H 0.3098 0.2725 0.7905 0.027 Uiso 1 1 calc R . .
C37 C 0.4550(2) 0.24616(3) 0.74608(18) 0.0230(4) Uani 1 1 d . . .
H37 H 0.4300 0.2340 0.8014 0.028 Uiso 1 1 calc R . .
C38 C 0.3324(2) 0.31162(3) 0.64646(19) 0.0236(4) Uani 1 1 d . . .
C39 C 0.3047(2) 0.32336(3) 0.75444(19) 0.0252(4) Uani 1 1 d . . .
H39 H 0.3319 0.3154 0.8359 0.030 Uiso 1 1 calc R . .
C40 C 0.2382(2) 0.34648(4) 0.74466(19) 0.0267(5) Uani 1 1 d . . .
H40 H 0.2207 0.3543 0.8193 0.032 Uiso 1 1 calc R . .
C41 C 0.1969(2) 0.35835(3) 0.6259(2) 0.0272(5) Uani 1 1 d . . .
C42 C 0.0783(3) 0.39307(4) 0.5043(2) 0.0301(5) Uani 1 1 d . . .
H42A H -0.0077 0.3832 0.4449 0.036 Uiso 1 1 calc R . .
H42B H 0.1730 0.3951 0.4650 0.036 Uiso 1 1 calc R . .
C43 C 0.0089(3) 0.41740(4) 0.5261(2) 0.0319(5) Uani 1 1 d . . .
H43A H 0.0972 0.4273 0.5828 0.038 Uiso 1 1 calc R . .
H43B H -0.0808 0.4152 0.5705 0.038 Uiso 1 1 calc R . .
C44 C -0.0595(3) 0.43082(3) 0.3987(2) 0.0297(5) Uani 1 1 d . . .
H44A H 0.0277 0.4316 0.3508 0.036 Uiso 1 1 calc R . .
H44B H -0.1539 0.4215 0.3454 0.036 Uiso 1 1 calc R . .
C45 C -0.1172(3) 0.45643(4) 0.41740(19) 0.0303(5) Uani 1 1 d . . .
H45A H -0.2010 0.4557 0.4684 0.036 Uiso 1 1 calc R . .
H45B H -0.0216 0.4659 0.4679 0.036 Uiso 1 1 calc R . .
C46 C -0.1915(3) 0.46964(4) 0.2914(2) 0.0308(5) Uani 1 1 d . . .
H46A H -0.2901 0.4606 0.2426 0.037 Uiso 1 1 calc R . .
H46B H -0.1095 0.4698 0.2386 0.037 Uiso 1 1 calc R . .
C47 C -0.2426(3) 0.49571(4) 0.3098(2) 0.0298(5) Uani 1 1 d . . .
H47A H -0.3254 0.4956 0.3618 0.036 Uiso 1 1 calc R . .
H47B H -0.1442 0.5048 0.3590 0.036 Uiso 1 1 calc R . .
C48 C -0.3159(3) 0.50890(4) 0.18275(19) 0.0302(5) Uani 1 1 d . . .
H48A H -0.2322 0.5092 0.1315 0.036 Uiso 1 1 calc R . .
H48B H -0.4127 0.4996 0.1329 0.036 Uiso 1 1 calc R . .
C49 C -0.3703(3) 0.53478(4) 0.19890(19) 0.0298(5) Uani 1 1 d . . .
H49A H -0.2741 0.5441 0.2495 0.036 Uiso 1 1 calc R . .
H49B H -0.4556 0.5346 0.2487 0.036 Uiso 1 1 calc R . .
C50 C -0.4407(3) 0.54761(4) 0.07075(19) 0.0300(5) Uani 1 1 d . . .
H50A H -0.5344 0.5379 0.0192 0.036 Uiso 1 1 calc R . .
H50B H -0.3541 0.5482 0.0223 0.036 Uiso 1 1 calc R . .
C51 C -0.5010(3) 0.57332(3) 0.08377(19) 0.0291(5) Uani 1 1 d . . .
H51A H -0.4076 0.5831 0.1348 0.035 Uiso 1 1 calc R . .
H51B H -0.5880 0.5729 0.1319 0.035 Uiso 1 1 calc R . .
C52 C -0.5707(3) 0.58559(4) -0.0462(2) 0.0346(5) Uani 1 1 d . . .
H52A H -0.4846 0.5856 -0.0952 0.042 Uiso 1 1 calc R . .
H52B H -0.6658 0.5760 -0.0962 0.042 Uiso 1 1 calc R . .
C53 C -0.6274(3) 0.61145(4) -0.0345(2) 0.0380(6) Uani 1 1 d . . .
H53A H -0.7132 0.6116 0.0134 0.057 Uiso 1 1 calc R . .
H53B H -0.6728 0.6182 -0.1210 0.057 Uiso 1 1 calc R . .
H53C H -0.5329 0.6213 0.0115 0.057 Uiso 1 1 calc R . .
C54 C 0.2210(2) 0.34695(4) 0.5173(2) 0.0296(5) Uani 1 1 d . . .
H54 H 0.1916 0.3549 0.4358 0.035 Uiso 1 1 calc R . .
C55 C 0.2890(2) 0.32370(4) 0.5282(2) 0.0290(5) Uani 1 1 d . . .
H55 H 0.3060 0.3159 0.4533 0.035 Uiso 1 1 calc R . .
C56 C 1.1008(2) 0.23821(4) 0.50549(19) 0.0288(5) Uani 1 1 d . . .
H56A H 1.2069 0.2296 0.5204 0.043 Uiso 1 1 calc R . .
H56B H 1.0507 0.2351 0.5776 0.043 Uiso 1 1 calc R . .
H56C H 1.1195 0.2557 0.4992 0.043 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 C1 1.214(2) . ?
O2 C3 1.227(2) . ?
O3 C13 1.372(2) . ?
O3 C14 1.428(2) . ?
O4 C29 1.204(2) . ?
O5 C33 1.227(2) . ?
O6 C41 1.373(2) . ?
O6 C42 1.429(2) . ?
N1 C2 1.413(2) . ?
N1 C1 1.418(2) . ?
N1 C5 1.429(2) . ?
N2 C28 1.413(2) . ?
N2 C29 1.420(2) . ?
N2 C31 1.428(2) . ?
C1 C56 1.500(3) . ?
C2 C28 1.362(3) . ?
C2 C3 1.504(3) . ?
C3 C4 1.464(3) . ?
C4 C9 1.384(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C10 1.490(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 C27 1.392(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C26 1.392(3) . ?
C14 C15 1.516(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.542(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.491(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.493(3) . ?
C29 C30 1.501(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C37 1.392(3) . ?
C31 C32 1.398(3) . ?
C32 C34 1.386(3) . ?
C32 C33 1.457(3) . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(3) . ?
C35 C38 1.490(3) . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 C55 1.394(3) . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C54 1.379(3) . ?
C42 C43 1.502(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.526(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.525(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.520(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.522(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.522(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.523(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.517(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.394(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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 O3 C14 119.44(15) . . ?
C41 O6 C42 116.63(15) . . ?
C2 N1 C1 128.41(15) . . ?
C2 N1 C5 108.53(15) . . ?
C1 N1 C5 122.60(16) . . ?
C28 N2 C29 128.24(16) . . ?
C28 N2 C31 108.04(15) . . ?
C29 N2 C31 122.76(16) . . ?
O1 C1 N1 119.00(17) . . ?
O1 C1 C56 122.88(18) . . ?
N1 C1 C56 117.53(17) . . ?
C28 C2 N1 124.91(17) . . ?
C28 C2 C3 124.03(17) . . ?
N1 C2 C3 107.64(15) . . ?
O2 C3 C4 128.98(18) . . ?
O2 C3 C2 126.07(18) . . ?
C4 C3 C2 104.72(16) . . ?
C9 C4 C5 121.94(18) . . ?
C9 C4 C3 129.01(18) . . ?
C5 C4 C3 109.04(17) . . ?
C6 C5 C4 119.89(17) . . ?
C6 C5 N1 130.37(18) . . ?
C4 C5 N1 109.71(16) . . ?
C7 C6 C5 117.22(18) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 124.12(18) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 117.05(17) . . ?
C9 C8 C10 121.35(18) . . ?
C7 C8 C10 121.57(17) . . ?
C4 C9 C8 119.70(18) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C27 117.37(18) . . ?
C11 C10 C8 120.97(17) . . ?
C27 C10 C8 121.57(17) . . ?
C10 C11 C12 122.29(18) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.18(19) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O3 C13 C12 125.29(18) . . ?
O3 C13 C26 115.59(17) . . ?
C12 C13 C26 119.12(18) . . ?
O3 C14 C15 106.05(16) . . ?
O3 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 . . ?
O3 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C16 115.20(17) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 111.63(17) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 115.72(17) . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 112.57(17) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 114.83(17) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 112.96(17) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 114.68(17) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 112.79(18) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 115.18(19) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 113.3(2) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C13 120.85(19) . . ?
C27 C26 H26 119.6 . . ?
C13 C26 H26 119.6 . . ?
C26 C27 C10 121.18(19) . . ?
C26 C27 H27 119.4 . . ?
C10 C27 H27 119.4 . . ?
C2 C28 N2 123.83(17) . . ?
C2 C28 C33 124.64(17) . . ?
N2 C28 C33 107.98(15) . . ?
O4 C29 N2 120.05(18) . . ?
O4 C29 C30 123.22(18) . . ?
N2 C29 C30 116.32(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C31 C32 120.43(17) . . ?
C37 C31 N2 129.99(17) . . ?
C32 C31 N2 109.55(16) . . ?
C34 C32 C31 121.70(17) . . ?
C34 C32 C33 129.26(18) . . ?
C31 C32 C33 109.01(16) . . ?
O5 C33 C32 128.85(17) . . ?
O5 C33 C28 126.24(17) . . ?
C32 C33 C28 104.66(16) . . ?
C32 C34 C35 119.14(18) . . ?
C32 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 118.22(18) . . ?
C34 C35 C38 119.70(17) . . ?
C36 C35 C38 122.08(17) . . ?
C37 C36 C35 123.30(18) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C31 C37 C36 117.19(18) . . ?
C31 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C39 C38 C55 118.05(18) . . ?
C39 C38 C35 122.01(18) . . ?
C55 C38 C35 119.86(18) . . ?
C40 C39 C38 120.86(18) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.27(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
O6 C41 C54 124.37(18) . . ?
O6 C41 C40 115.72(18) . . ?
C54 C41 C40 119.91(18) . . ?
O6 C42 C43 108.09(16) . . ?
O6 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O6 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 C44 111.46(17) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 113.04(17) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 113.57(17) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 113.68(17) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 113.35(17) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 114.22(17) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 113.09(16) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 114.30(17) . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 112.88(17) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 113.40(18) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C54 C55 119.41(19) . . ?
C41 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C38 C55 C54 121.48(19) . . ?
C38 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C1 C56 H56A 109.5 . . ?
C1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C2 N1 C1 O1 -157.32(18) . . . . ?
C5 N1 C1 O1 31.4(3) . . . . ?
C2 N1 C1 C56 31.3(3) . . . . ?
C5 N1 C1 C56 -140.03(18) . . . . ?
C1 N1 C2 C28 33.8(3) . . . . ?
C5 N1 C2 C28 -153.92(18) . . . . ?
C1 N1 C2 C3 -166.48(17) . . . . ?
C5 N1 C2 C3 5.81(19) . . . . ?
C28 C2 C3 O2 -20.8(3) . . . . ?
N1 C2 C3 O2 179.30(18) . . . . ?
C28 C2 C3 C4 154.06(18) . . . . ?
N1 C2 C3 C4 -5.88(19) . . . . ?
O2 C3 C4 C9 -0.9(3) . . . . ?
C2 C3 C4 C9 -175.54(18) . . . . ?
O2 C3 C4 C5 178.43(19) . . . . ?
C2 C3 C4 C5 3.8(2) . . . . ?
C9 C4 C5 C6 -2.7(3) . . . . ?
C3 C4 C5 C6 177.84(16) . . . . ?
C9 C4 C5 N1 179.01(16) . . . . ?
C3 C4 C5 N1 -0.4(2) . . . . ?
C2 N1 C5 C6 178.52(18) . . . . ?
C1 N1 C5 C6 -8.7(3) . . . . ?
C2 N1 C5 C4 -3.5(2) . . . . ?
C1 N1 C5 C4 169.34(16) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
N1 C5 C6 C7 179.72(18) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C9 -2.4(3) . . . . ?
C6 C7 C8 C10 175.75(18) . . . . ?
C5 C4 C9 C8 0.9(3) . . . . ?
C3 C4 C9 C8 -179.79(18) . . . . ?
C7 C8 C9 C4 1.6(3) . . . . ?
C10 C8 C9 C4 -176.62(17) . . . . ?
C9 C8 C10 C11 -26.9(3) . . . . ?
C7 C8 C10 C11 155.05(19) . . . . ?
C9 C8 C10 C27 149.76(19) . . . . ?
C7 C8 C10 C27 -28.3(3) . . . . ?
C27 C10 C11 C12 0.3(3) . . . . ?
C8 C10 C11 C12 177.10(18) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C14 O3 C13 C12 -0.1(3) . . . . ?
C14 O3 C13 C26 -179.19(18) . . . . ?
C11 C12 C13 O3 -179.47(19) . . . . ?
C11 C12 C13 C26 -0.4(3) . . . . ?
C13 O3 C14 C15 177.35(17) . . . . ?
O3 C14 C15 C16 176.34(17) . . . . ?
C14 C15 C16 C17 -179.63(18) . . . . ?
C15 C16 C17 C18 178.99(18) . . . . ?
C16 C17 C18 C19 -178.86(18) . . . . ?
C17 C18 C19 C20 179.33(18) . . . . ?
C18 C19 C20 C21 -176.85(18) . . . . ?
C19 C20 C21 C22 -178.73(18) . . . . ?
C20 C21 C22 C23 -176.18(18) . . . . ?
C21 C22 C23 C24 -163.50(19) . . . . ?
C22 C23 C24 C25 -70.3(3) . . . . ?
O3 C13 C26 C27 178.78(18) . . . . ?
C12 C13 C26 C27 -0.4(3) . . . . ?
C13 C26 C27 C10 1.2(3) . . . . ?
C11 C10 C27 C26 -1.1(3) . . . . ?
C8 C10 C27 C26 -177.87(19) . . . . ?
N1 C2 C28 N2 175.78(16) . . . . ?
C3 C2 C28 N2 19.3(3) . . . . ?
N1 C2 C28 C33 19.6(3) . . . . ?
C3 C2 C28 C33 -136.88(19) . . . . ?
C29 N2 C28 C2 39.6(3) . . . . ?
C31 N2 C28 C2 -151.50(18) . . . . ?
C29 N2 C28 C33 -160.91(17) . . . . ?
C31 N2 C28 C33 8.02(19) . . . . ?
C28 N2 C29 O4 -159.62(18) . . . . ?
C31 N2 C29 O4 32.9(3) . . . . ?
C28 N2 C29 C30 27.5(3) . . . . ?
C31 N2 C29 C30 -139.99(18) . . . . ?
C28 N2 C31 C37 177.87(18) . . . . ?
C29 N2 C31 C37 -12.5(3) . . . . ?
C28 N2 C31 C32 -4.1(2) . . . . ?
C29 N2 C31 C32 165.61(16) . . . . ?
C37 C31 C32 C34 -1.3(3) . . . . ?
N2 C31 C32 C34 -179.57(16) . . . . ?
C37 C31 C32 C33 176.60(16) . . . . ?
N2 C31 C32 C33 -1.7(2) . . . . ?
C34 C32 C33 O5 -1.5(3) . . . . ?
C31 C32 C33 O5 -179.20(18) . . . . ?
C34 C32 C33 C28 -175.96(18) . . . . ?
C31 C32 C33 C28 6.4(2) . . . . ?
C2 C28 C33 O5 -24.1(3) . . . . ?
N2 C28 C33 O5 176.57(17) . . . . ?
C2 C28 C33 C32 150.50(18) . . . . ?
N2 C28 C33 C32 -8.81(19) . . . . ?
C31 C32 C34 C35 0.5(3) . . . . ?
C33 C32 C34 C35 -176.93(18) . . . . ?
C32 C34 C35 C36 1.1(3) . . . . ?
C32 C34 C35 C38 -179.15(16) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C38 C35 C36 C37 178.27(17) . . . . ?
C32 C31 C37 C36 0.5(3) . . . . ?
N2 C31 C37 C36 178.34(18) . . . . ?
C35 C36 C37 C31 1.2(3) . . . . ?
C34 C35 C38 C39 -141.02(19) . . . . ?
C36 C35 C38 C39 38.7(3) . . . . ?
C34 C35 C38 C55 35.6(3) . . . . ?
C36 C35 C38 C55 -144.67(19) . . . . ?
C55 C38 C39 C40 -0.9(3) . . . . ?
C35 C38 C39 C40 175.72(18) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C42 O6 C41 C54 3.4(3) . . . . ?
C42 O6 C41 C40 -176.00(17) . . . . ?
C39 C40 C41 O6 179.99(17) . . . . ?
C39 C40 C41 C54 0.5(3) . . . . ?
C41 O6 C42 C43 178.97(16) . . . . ?
O6 C42 C43 C44 -177.09(16) . . . . ?
C42 C43 C44 C45 -174.98(17) . . . . ?
C43 C44 C45 C46 -177.79(18) . . . . ?
C44 C45 C46 C47 -177.47(18) . . . . ?
C45 C46 C47 C48 179.55(18) . . . . ?
C46 C47 C48 C49 179.00(18) . . . . ?
C47 C48 C49 C50 179.20(18) . . . . ?
C48 C49 C50 C51 178.28(18) . . . . ?
C49 C50 C51 C52 -179.94(18) . . . . ?
C50 C51 C52 C53 -178.57(19) . . . . ?
O6 C41 C54 C55 179.72(18) . . . . ?
C40 C41 C54 C55 -0.9(3) . . . . ?
C39 C38 C55 C54 0.6(3) . . . . ?
C35 C38 C55 C54 -176.13(18) . . . . ?
C41 C54 C55 C38 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.065
