# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1032703'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 Cl3 N4 O8'
_chemical_formula_weight         820.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0139(7)
_cell_length_b                   11.6798(9)
_cell_length_c                   17.7036(13)
_cell_angle_alpha                82.3600(10)
_cell_angle_beta                 87.0380(10)
_cell_angle_gamma                69.4400(10)
_cell_volume                     1921.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.417
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
__diffrn_radiation_type          MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14870
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7460
_reflns_number_gt                5224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0585P)²+1.1306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7460
_refine_ls_number_parameters     532
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.7136(3) 0.8896(2) 0.58406(13) 0.0324(6) Uani 1 1 d . . .
H1A H 0.7752 0.9352 0.5939 0.049 Uiso 1 1 calc R . .
H1B H 0.7483 0.8071 0.6128 0.049 Uiso 1 1 calc R . .
H1C H 0.6158 0.9337 0.6001 0.049 Uiso 1 1 calc R . .
C3 C 0.6670(2) 0.9878(2) 0.45598(12) 0.0221(5) Uani 1 1 d . . .
C4 C 0.6203(2) 1.1036(2) 0.47936(14) 0.0268(5) Uani 1 1 d . . .
H4 H 0.6164 1.1118 0.5322 0.032 Uiso 1 1 calc R . .
C5 C 0.5788(2) 1.2081(2) 0.42615(13) 0.0264(5) Uani 1 1 d . . .
H5 H 0.5426 1.2875 0.4428 0.032 Uiso 1 1 calc R . .
C6 C 0.5899(2) 1.1971(2) 0.34903(13) 0.0241(5) Uani 1 1 d . . .
C7 C 0.6358(2) 1.0796(2) 0.32445(12) 0.0201(5) Uani 1 1 d . . .
C8 C 0.6700(2) 0.97469(19) 0.37837(12) 0.0197(5) Uani 1 1 d . . .
C2 C 0.5211(3) 1.4153(2) 0.31603(16) 0.0385(6) Uani 1 1 d . . .
H2A H 0.4297 1.4351 0.3434 0.058 Uiso 1 1 calc R . .
H2B H 0.5123 1.4761 0.2710 0.058 Uiso 1 1 calc R . .
H2C H 0.5949 1.4172 0.3496 0.058 Uiso 1 1 calc R . .
C10 C 0.6549(2) 1.0707(2) 0.23973(12) 0.0214(5) Uani 1 1 d . . .
H10A H 0.6312 1.1551 0.2126 0.026 Uiso 1 1 calc R . .
H10B H 0.7568 1.0254 0.2296 0.026 Uiso 1 1 calc R . .
C9 C 0.7151(2) 0.8464(2) 0.35456(12) 0.0226(5) Uani 1 1 d . . .
H9A H 0.8092 0.8274 0.3289 0.027 Uiso 1 1 calc R . .
H9B H 0.7257 0.7858 0.4007 0.027 Uiso 1 1 calc R . .
C12 C 0.4222(2) 1.06713(19) 0.20189(12) 0.0195(5) Uani 1 1 d . . .
C11 C 0.5243(2) 0.76778(18) 0.32360(12) 0.0204(5) Uani 1 1 d . . .
C13 C 0.6070(2) 0.87807(19) 0.22358(12) 0.0189(4) Uani 1 1 d . . .
C35 C 0.7458(2) 0.8076(2) 0.18307(13) 0.0242(5) Uani 1 1 d . A .
C36 C 0.8699(7) 0.8003(8) 0.0616(4) 0.051(2) Uani 0.62 1 d PD A 1
H36A H 0.8401 0.8249 0.0077 0.062 Uiso 0.62 1 calc PR A 1
H36B H 0.8991 0.7095 0.0724 0.062 Uiso 0.62 1 calc PR A 1
C37 C 0.9911(5) 0.8397(5) 0.0752(4) 0.0709(18) Uani 0.62 1 d PD A 1
H37A H 0.9599 0.9299 0.0675 0.106 Uiso 0.62 1 calc PR A 1
H37B H 1.0688 0.8057 0.0396 0.106 Uiso 0.62 1 calc PR A 1
H37C H 1.0248 0.8097 0.1276 0.106 Uiso 0.62 1 calc PR A 1
C36' C 0.8792(10) 0.7796(10) 0.0760(5) 0.031(3) Uani 0.38 1 d PD A 2
H36C H 0.8768 0.6954 0.0771 0.037 Uiso 0.38 1 calc PR A 2
H36D H 0.9658 0.7745 0.1028 0.037 Uiso 0.38 1 calc PR A 2
C37' C 0.8784(10) 0.8391(8) -0.0049(4) 0.058(2) Uani 0.38 1 d PD A 2
H37D H 0.7886 0.8494 -0.0293 0.087 Uiso 0.38 1 calc PR A 2
H37E H 0.9585 0.7868 -0.0331 0.087 Uiso 0.38 1 calc PR A 2
H37F H 0.8877 0.9199 -0.0051 0.087 Uiso 0.38 1 calc PR A 2
C14 C 0.4706(2) 0.85637(18) 0.19835(12) 0.0182(4) Uani 1 1 d . . .
C38 C 0.4914(2) 0.8034(2) 0.12157(12) 0.0210(5) Uani 1 1 d . . .
C39 C 0.4577(3) 0.8522(2) -0.01214(13) 0.0375(6) Uani 1 1 d . . .
H39A H 0.5521 0.7863 -0.0143 0.045 Uiso 1 1 calc R . .
H39B H 0.4575 0.9229 -0.0499 0.045 Uiso 1 1 calc R . .
C40 C 0.3442(4) 0.8060(3) -0.03124(16) 0.0517(8) Uani 1 1 d . . .
H40A H 0.3471 0.7341 0.0050 0.078 Uiso 1 1 calc R . .
H40B H 0.3599 0.7826 -0.0830 0.078 Uiso 1 1 calc R . .
H40C H 0.2508 0.8710 -0.0283 0.078 Uiso 1 1 calc R . .
C15 C 0.3141(2) 0.74755(19) 0.26518(13) 0.0209(5) Uani 1 1 d . . .
H15A H 0.3284 0.6678 0.2970 0.025 Uiso 1 1 calc R . .
H15B H 0.2861 0.7402 0.2137 0.025 Uiso 1 1 calc R . .
C16 C 0.2124(2) 1.0037(2) 0.18945(13) 0.0220(5) Uani 1 1 d . . .
H16A H 0.1978 0.9571 0.1497 0.026 Uiso 1 1 calc R . .
H16B H 0.1649 1.0925 0.1722 0.026 Uiso 1 1 calc R . .
C17 C 0.1911(2) 0.84707(19) 0.29914(12) 0.0201(5) Uani 1 1 d . . .
C18 C 0.1415(2) 0.97013(19) 0.26307(12) 0.0202(5) Uani 1 1 d . . .
C19 C 0.0294(2) 1.06036(19) 0.29581(13) 0.0231(5) Uani 1 1 d . . .
C20 C -0.0248(2) 1.0281(2) 0.36658(14) 0.0255(5) Uani 1 1 d . . .
H20 H -0.0957 1.0898 0.3911 0.031 Uiso 1 1 calc R . .
C21 C 0.0229(2) 0.9079(2) 0.40143(14) 0.0258(5) Uani 1 1 d . . .
H21 H -0.0156 0.8882 0.4495 0.031 Uiso 1 1 calc R . .
C22 C 0.1265(2) 0.8155(2) 0.36716(13) 0.0223(5) Uani 1 1 d . . .
C29 C -0.0380(2) 1.1898(2) 0.25821(14) 0.0270(5) Uani 1 1 d . . .
C34 C -0.0582(3) 1.2889(2) 0.29904(17) 0.0366(6) Uani 1 1 d . . .
H34 H -0.0250 1.2741 0.3500 0.044 Uiso 1 1 calc R . .
C33 C -0.1266(3) 1.4092(2) 0.2659(2) 0.0478(8) Uani 1 1 d . . .
H33 H -0.1389 1.4760 0.2941 0.057 Uiso 1 1 calc R . .
C32 C -0.1768(3) 1.4318(2) 0.1923(2) 0.0476(8) Uani 1 1 d . . .
H32 H -0.2232 1.5141 0.1698 0.057 Uiso 1 1 calc R . .
C31 C -0.1595(3) 1.3350(2) 0.15151(18) 0.0427(7) Uani 1 1 d . . .
H31 H -0.1952 1.3506 0.1011 0.051 Uiso 1 1 calc R . .
C30 C -0.0896(2) 1.2142(2) 0.18402(15) 0.0321(6) Uani 1 1 d . . .
H30 H -0.0770 1.1480 0.1553 0.038 Uiso 1 1 calc R . .
C23 C 0.1580(2) 0.6847(2) 0.40223(13) 0.0242(5) Uani 1 1 d . . .
C24 C 0.2344(3) 0.6379(3) 0.46859(17) 0.0487(8) Uani 1 1 d . . .
H24 H 0.2707 0.6889 0.4926 0.058 Uiso 1 1 calc R . .
C25 C 0.2591(4) 0.5177(3) 0.50091(17) 0.0516(8) Uani 1 1 d . . .
H25 H 0.3130 0.4868 0.5465 0.062 Uiso 1 1 calc R . .
C26 C 0.2069(3) 0.4435(2) 0.46805(15) 0.0391(7) Uani 1 1 d . . .
H26 H 0.2247 0.3608 0.4902 0.047 Uiso 1 1 calc R . .
C27 C 0.1285(3) 0.4891(2) 0.40272(16) 0.0388(6) Uani 1 1 d . . .
H27 H 0.0907 0.4379 0.3799 0.047 Uiso 1 1 calc R . .
C28 C 0.1036(3) 0.6088(2) 0.36949(14) 0.0318(6) Uani 1 1 d . . .
H28 H 0.0491 0.6392 0.3241 0.038 Uiso 1 1 calc R . .
C41 C 0.2779(3) 0.4402(2) 0.12279(16) 0.0398(7) Uani 1 1 d . . .
H41 H 0.309(3) 0.358(3) 0.1401(15) 0.035 Uiso 1 1 d . . .
Cl1 Cl 0.16173(11) 0.52287(10) 0.18758(6) 0.0789(3) Uani 1 1 d . . .
Cl2 Cl 0.41864(10) 0.49557(9) 0.10456(6) 0.0760(3) Uani 1 1 d . . .
Cl3 Cl 0.18965(15) 0.45085(11) 0.03798(6) 0.0987(4) Uani 1 1 d . . .
N1 N 0.61312(19) 0.83311(16) 0.30325(10) 0.0197(4) Uani 1 1 d . . .
N3 N 0.56942(18) 1.01012(15) 0.20745(10) 0.0190(4) Uani 1 1 d . . .
N2 N 0.45047(18) 0.76884(15) 0.25900(10) 0.0190(4) Uani 1 1 d . . .
N4 N 0.36446(18) 0.97830(15) 0.19660(10) 0.0192(4) Uani 1 1 d . . .
O1 O 0.71550(17) 0.87927(14) 0.50473(8) 0.0259(4) Uani 1 1 d . . .
O2 O 0.55941(18) 1.29566(14) 0.29297(10) 0.0317(4) Uani 1 1 d . . .
O3 O 0.51087(17) 0.71693(14) 0.38640(8) 0.0255(4) Uani 1 1 d . . .
O4 O 0.35702(17) 1.17660(13) 0.20061(9) 0.0289(4) Uani 1 1 d . . .
O5 O 0.83443(18) 0.71687(15) 0.21273(10) 0.0352(4) Uani 1 1 d . . .
O6 O 0.75075(18) 0.85870(15) 0.11178(9) 0.0323(4) Uani 1 1 d D . .
O7 O 0.55727(18) 0.69762(14) 0.11580(9) 0.0295(4) Uani 1 1 d . . .
O8 O 0.43355(18) 0.89082(14) 0.06438(8) 0.0288(4) Uani 1 1 d . . .



_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.424(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.379(3) . ?
C3 O1 1.381(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 O2 1.373(3) . ?
C6 C7 1.407(3) . ?
C7 C8 1.399(3) . ?
C7 C10 1.515(3) . ?
C8 C9 1.517(3) . ?
C2 O2 1.424(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 N3 1.464(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 N1 1.462(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 O4 1.212(2) . ?
C12 N4 1.368(3) . ?
C12 N3 1.391(3) . ?
C11 O3 1.213(3) . ?
C11 N1 1.369(3) . ?
C11 N2 1.390(3) . ?
C13 N1 1.435(3) . ?
C13 N3 1.445(3) . ?
C13 C35 1.541(3) . ?
C13 C14 1.571(3) . ?
C35 O5 1.194(3) . ?
C35 O6 1.329(3) . ?
C36 O6 1.469(6) . ?
C36 C37 1.482(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36' O6 1.465(8) . ?
C36' C37' 1.506(8) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C14 N2 1.438(3) . ?
C14 N4 1.445(3) . ?
C14 C38 1.542(3) . ?
C38 O7 1.194(3) . ?
C38 O8 1.332(3) . ?
C39 O8 1.466(3) . ?
C39 C40 1.489(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C15 N2 1.468(3) . ?
C15 C17 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.455(3) . ?
C16 C18 1.523(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.405(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.398(3) . ?
C19 C29 1.499(3) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.500(3) . ?
C29 C30 1.393(4) . ?
C29 C34 1.395(4) . ?
C34 C33 1.390(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.380(4) . ?
C33 H33 0.9500 . ?
C32 C31 1.377(4) . ?
C32 H32 0.9500 . ?
C31 C30 1.394(3) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C23 C24 1.376(3) . ?
C23 C28 1.388(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.359(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C41 Cl1 1.723(3) . ?
C41 Cl2 1.746(3) . ?
C41 Cl3 1.749(3) . ?
C41 H41 0.91(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 O1 124.2(2) . . ?
C4 C3 C8 120.2(2) . . ?
O1 C3 C8 115.59(19) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
O2 C6 C5 123.8(2) . . ?
O2 C6 C7 116.4(2) . . ?
C5 C6 C7 119.9(2) . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 C10 121.92(19) . . ?
C6 C7 C10 118.39(19) . . ?
C7 C8 C3 119.46(19) . . ?
C7 C8 C9 121.44(19) . . ?
C3 C8 C9 119.07(19) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C10 C7 115.62(17) . . ?
N3 C10 H10A 108.4 . . ?
C7 C10 H10A 108.4 . . ?
N3 C10 H10B 108.4 . . ?
C7 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
N1 C9 C8 112.78(17) . . ?
N1 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O4 C12 N4 126.1(2) . . ?
O4 C12 N3 125.9(2) . . ?
N4 C12 N3 108.00(17) . . ?
O3 C11 N1 127.0(2) . . ?
O3 C11 N2 125.0(2) . . ?
N1 C11 N2 107.93(17) . . ?
N1 C13 N3 114.28(17) . . ?
N1 C13 C35 110.48(17) . . ?
N3 C13 C35 112.41(17) . . ?
N1 C13 C14 101.56(16) . . ?
N3 C13 C14 102.96(16) . . ?
C35 C13 C14 114.57(17) . . ?
O5 C35 O6 125.5(2) . . ?
O5 C35 C13 123.1(2) . . ?
O6 C35 C13 111.44(18) . . ?
O6 C36 C37 108.9(5) . . ?
O6 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O6 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O6 C36' C37' 105.6(7) . . ?
O6 C36' H36C 110.6 . . ?
C37' C36' H36C 110.6 . . ?
O6 C36' H36D 110.6 . . ?
C37' C36' H36D 110.6 . . ?
H36C C36' H36D 108.7 . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
N2 C14 N4 114.02(17) . . ?
N2 C14 C38 110.54(17) . . ?
N4 C14 C38 114.00(17) . . ?
N2 C14 C13 103.21(16) . . ?
N4 C14 C13 101.67(16) . . ?
C38 C14 C13 112.60(17) . . ?
O7 C38 O8 125.8(2) . . ?
O7 C38 C14 122.57(19) . . ?
O8 C38 C14 111.52(17) . . ?
O8 C39 C40 110.2(2) . . ?
O8 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O8 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
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 . . ?
N2 C15 C17 115.24(17) . . ?
N2 C15 H15A 108.5 . . ?
C17 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C17 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N4 C16 C18 113.83(17) . . ?
N4 C16 H16A 108.8 . . ?
C18 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
C18 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C22 C17 C18 119.8(2) . . ?
C22 C17 C15 119.21(18) . . ?
C18 C17 C15 121.02(19) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 C16 120.53(19) . . ?
C17 C18 C16 119.44(19) . . ?
C20 C19 C18 118.73(19) . . ?
C20 C19 C29 117.8(2) . . ?
C18 C19 C29 123.5(2) . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 C23 118.1(2) . . ?
C17 C22 C23 122.7(2) . . ?
C30 C29 C34 118.4(2) . . ?
C30 C29 C19 121.4(2) . . ?
C34 C29 C19 120.1(2) . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 C22 122.0(2) . . ?
C28 C23 C22 119.8(2) . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
Cl1 C41 Cl2 109.64(16) . . ?
Cl1 C41 Cl3 110.61(17) . . ?
Cl2 C41 Cl3 110.07(16) . . ?
Cl1 C41 H41 110.2(17) . . ?
Cl2 C41 H41 112.3(17) . . ?
Cl3 C41 H41 103.9(17) . . ?
C11 N1 C13 113.09(17) . . ?
C11 N1 C9 124.35(17) . . ?
C13 N1 C9 122.29(17) . . ?
C12 N3 C13 110.43(17) . . ?
C12 N3 C10 120.06(17) . . ?
C13 N3 C10 119.52(17) . . ?
C11 N2 C14 110.47(17) . . ?
C11 N2 C15 121.12(17) . . ?
C14 N2 C15 119.11(17) . . ?
C12 N4 C14 112.92(17) . . ?
C12 N4 C16 123.71(17) . . ?
C14 N4 C16 123.37(17) . . ?
C3 O1 C1 116.92(18) . . ?
C6 O2 C2 117.67(19) . . ?
C35 O6 C36' 107.5(4) . . ?
C35 O6 C36 120.0(4) . . ?
C36' O6 C36 12.5(6) . . ?
C38 O8 C39 115.95(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 177.3(2) . . . . ?
C8 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 -2.9(3) . . . . ?
C4 C5 C6 O2 -175.9(2) . . . . ?
C4 C5 C6 C7 3.6(3) . . . . ?
O2 C6 C7 C8 179.44(19) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
O2 C6 C7 C10 3.0(3) . . . . ?
C5 C6 C7 C10 -176.5(2) . . . . ?
C6 C7 C8 C3 -4.1(3) . . . . ?
C10 C7 C8 C3 172.17(19) . . . . ?
C6 C7 C8 C9 177.9(2) . . . . ?
C10 C7 C8 C9 -5.8(3) . . . . ?
C4 C3 C8 C7 4.9(3) . . . . ?
O1 C3 C8 C7 -173.94(18) . . . . ?
C4 C3 C8 C9 -177.1(2) . . . . ?
O1 C3 C8 C9 4.1(3) . . . . ?
C8 C7 C10 N3 62.2(3) . . . . ?
C6 C7 C10 N3 -121.4(2) . . . . ?
C7 C8 C9 N1 -53.5(3) . . . . ?
C3 C8 C9 N1 128.5(2) . . . . ?
N1 C13 C35 O5 10.3(3) . . . . ?
N3 C13 C35 O5 139.3(2) . . . . ?
C14 C13 C35 O5 -103.6(2) . . . . ?
N1 C13 C35 O6 -171.32(18) . . . . ?
N3 C13 C35 O6 -42.4(2) . . . . ?
C14 C13 C35 O6 74.7(2) . . . . ?
N1 C13 C14 N2 -18.11(19) . . . . ?
N3 C13 C14 N2 -136.66(16) . . . . ?
C35 C13 C14 N2 100.97(19) . . . . ?
N1 C13 C14 N4 100.27(17) . . . . ?
N3 C13 C14 N4 -18.27(19) . . . . ?
C35 C13 C14 N4 -140.64(18) . . . . ?
N1 C13 C14 C38 -137.33(17) . . . . ?
N3 C13 C14 C38 104.12(18) . . . . ?
C35 C13 C14 C38 -18.2(2) . . . . ?
N2 C14 C38 O7 -37.8(3) . . . . ?
N4 C14 C38 O7 -167.8(2) . . . . ?
C13 C14 C38 O7 77.1(3) . . . . ?
N2 C14 C38 O8 145.19(18) . . . . ?
N4 C14 C38 O8 15.2(3) . . . . ?
C13 C14 C38 O8 -100.0(2) . . . . ?
N2 C15 C17 C22 -118.5(2) . . . . ?
N2 C15 C17 C18 61.6(3) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C15 C17 C18 C19 -179.27(19) . . . . ?
C22 C17 C18 C16 179.9(2) . . . . ?
C15 C17 C18 C16 -0.2(3) . . . . ?
N4 C16 C18 C19 120.5(2) . . . . ?
N4 C16 C18 C17 -58.6(3) . . . . ?
C17 C18 C19 C20 4.3(3) . . . . ?
C16 C18 C19 C20 -174.8(2) . . . . ?
C17 C18 C19 C29 -174.5(2) . . . . ?
C16 C18 C19 C29 6.5(3) . . . . ?
C18 C19 C20 C21 -4.7(3) . . . . ?
C29 C19 C20 C21 174.1(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 5.1(3) . . . . ?
C20 C21 C22 C23 -171.2(2) . . . . ?
C18 C17 C22 C21 -5.5(3) . . . . ?
C15 C17 C22 C21 174.6(2) . . . . ?
C18 C17 C22 C23 170.6(2) . . . . ?
C15 C17 C22 C23 -9.3(3) . . . . ?
C20 C19 C29 C30 -126.2(2) . . . . ?
C18 C19 C29 C30 52.5(3) . . . . ?
C20 C19 C29 C34 49.8(3) . . . . ?
C18 C19 C29 C34 -131.4(2) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
C19 C29 C34 C33 -177.0(2) . . . . ?
C29 C34 C33 C32 0.7(4) . . . . ?
C34 C33 C32 C31 0.2(4) . . . . ?
C33 C32 C31 C30 -0.9(4) . . . . ?
C34 C29 C30 C31 0.1(4) . . . . ?
C19 C29 C30 C31 176.2(2) . . . . ?
C32 C31 C30 C29 0.8(4) . . . . ?
C21 C22 C23 C24 -74.5(3) . . . . ?
C17 C22 C23 C24 109.3(3) . . . . ?
C21 C22 C23 C28 102.4(3) . . . . ?
C17 C22 C23 C28 -73.8(3) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
C22 C23 C28 C27 -178.1(2) . . . . ?
O3 C11 N1 C13 177.9(2) . . . . ?
N2 C11 N1 C13 -1.9(2) . . . . ?
O3 C11 N1 C9 3.8(3) . . . . ?
N2 C11 N1 C9 -175.99(18) . . . . ?
N3 C13 N1 C11 122.78(19) . . . . ?
C35 C13 N1 C11 -109.3(2) . . . . ?
C14 C13 N1 C11 12.7(2) . . . . ?
N3 C13 N1 C9 -63.0(3) . . . . ?
C35 C13 N1 C9 65.0(2) . . . . ?
C14 C13 N1 C9 -173.04(17) . . . . ?
C8 C9 N1 C11 -107.8(2) . . . . ?
C8 C9 N1 C13 78.6(2) . . . . ?
O4 C12 N3 C13 167.8(2) . . . . ?
N4 C12 N3 C13 -13.4(2) . . . . ?
O4 C12 N3 C10 22.4(3) . . . . ?
N4 C12 N3 C10 -158.75(17) . . . . ?
N1 C13 N3 C12 -89.4(2) . . . . ?
C35 C13 N3 C12 143.64(18) . . . . ?
C14 C13 N3 C12 19.8(2) . . . . ?
N1 C13 N3 C10 56.2(2) . . . . ?
C35 C13 N3 C10 -70.8(2) . . . . ?
C14 C13 N3 C10 165.43(17) . . . . ?
C7 C10 N3 C12 69.3(2) . . . . ?
C7 C10 N3 C13 -72.9(2) . . . . ?
O3 C11 N2 C14 168.8(2) . . . . ?
N1 C11 N2 C14 -11.4(2) . . . . ?
O3 C11 N2 C15 22.5(3) . . . . ?
N1 C11 N2 C15 -157.71(17) . . . . ?
N4 C14 N2 C11 -90.9(2) . . . . ?
C38 C14 N2 C11 139.17(18) . . . . ?
C13 C14 N2 C11 18.5(2) . . . . ?
N4 C14 N2 C15 56.2(2) . . . . ?
C38 C14 N2 C15 -73.8(2) . . . . ?
C13 C14 N2 C15 165.60(17) . . . . ?
C17 C15 N2 C11 66.2(2) . . . . ?
C17 C15 N2 C14 -77.3(2) . . . . ?
O4 C12 N4 C14 178.8(2) . . . . ?
N3 C12 N4 C14 0.0(2) . . . . ?
O4 C12 N4 C16 -0.8(3) . . . . ?
N3 C12 N4 C16 -179.61(18) . . . . ?
N2 C14 N4 C12 122.07(19) . . . . ?
C38 C14 N4 C12 -109.7(2) . . . . ?
C13 C14 N4 C12 11.7(2) . . . . ?
N2 C14 N4 C16 -58.3(3) . . . . ?
C38 C14 N4 C16 69.9(2) . . . . ?
C13 C14 N4 C16 -168.65(18) . . . . ?
C18 C16 N4 C12 -102.9(2) . . . . ?
C18 C16 N4 C14 77.5(2) . . . . ?
C4 C3 O1 C1 1.3(3) . . . . ?
C8 C3 O1 C1 -179.92(19) . . . . ?
C5 C6 O2 C2 3.2(3) . . . . ?
C7 C6 O2 C2 -176.3(2) . . . . ?
O5 C35 O6 C36' 3.3(6) . . . . ?
C13 C35 O6 C36' -175.0(6) . . . . ?
O5 C35 O6 C36 2.5(5) . . . . ?
C13 C35 O6 C36 -175.8(4) . . . . ?
C37' C36' O6 C35 178.6(7) . . . . ?
C37' C36' O6 C36 -5(3) . . . . ?
C37 C36 O6 C35 -84.3(6) . . . . ?
C37 C36 O6 C36' -88(4) . . . . ?
O7 C38 O8 C39 -1.8(3) . . . . ?
C14 C38 O8 C39 175.05(19) . . . . ?
C40 C39 O8 C38 88.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.566
_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_1b
_database_code_depnum_ccdc_archive 'CCDC 1032704'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 Cl2 N4 O8'
_chemical_formula_weight         787.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2616(7)
_cell_length_b                   12.4270(8)
_cell_length_c                   15.9572(10)
_cell_angle_alpha                68.1700(10)
_cell_angle_beta                 74.5220(10)
_cell_angle_gamma                65.9000(10)
_cell_volume                     1874.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(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          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.395
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.234
_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      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13311
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6532
_reflns_number_gt                5267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.1369P)²+1.3533P] 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         6532
_refine_ls_number_parameters     510
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_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
C26 C -0.2963(3) 0.9487(3) 0.1815(2) 0.0269(7) Uani 1 1 d . A 1
H26 H -0.3437 1.0310 0.1786 0.032 Uiso 1 1 calc R A 1
C25 C -0.3620(3) 0.8679(3) 0.1923(2) 0.0263(7) Uani 1 1 d . A 1
H25 H -0.4530 0.8964 0.1960 0.032 Uiso 1 1 calc R A 1
C24 C -0.2886(3) 0.7452(3) 0.1974(2) 0.0254(7) Uani 1 1 d . A 1
H24 H -0.3318 0.6918 0.2049 0.030 Uiso 1 1 calc R A 1
C23 C -0.1521(3) 0.6996(3) 0.19157(19) 0.0181(6) Uani 1 1 d . A 1
C28 C -0.0892(3) 0.7811(3) 0.18043(18) 0.0195(6) Uani 1 1 d . A 1
H28 H 0.0018 0.7526 0.1764 0.023 Uiso 1 1 calc R A 1
C27 C -0.1603(3) 0.9043(3) 0.17524(19) 0.0229(7) Uani 1 1 d . A 1
H27 H -0.1166 0.9573 0.1675 0.027 Uiso 1 1 calc R A 1
C22 C -0.0794(3) 0.5690(3) 0.18996(19) 0.0185(6) Uani 1 1 d . A 1
C21 C -0.1120(3) 0.5329(3) 0.1279(2) 0.0230(7) Uani 1 1 d . A 1
H21 H -0.1745 0.5908 0.0902 0.028 Uiso 1 1 calc R A 1
C20 C -0.0549(3) 0.4156(3) 0.1210(2) 0.0234(7) Uani 1 1 d . A 1
H20 H -0.0775 0.3960 0.0779 0.028 Uiso 1 1 calc R A 1
C19 C 0.0366(3) 0.3250(3) 0.17760(19) 0.0183(6) Uani 1 1 d . A 1
C18 C 0.0729(3) 0.3577(3) 0.24067(18) 0.0160(6) Uani 1 1 d . A 1
C17 C 0.0149(3) 0.4790(2) 0.24694(18) 0.0155(6) Uani 1 1 d . A 1
C29 C 0.0854(3) 0.1983(3) 0.1692(2) 0.0218(6) Uani 1 1 d . A 1
C34 C 0.1370(3) 0.1797(3) 0.0842(2) 0.0299(7) Uani 1 1 d . A 1
H34 H 0.1438 0.2466 0.0338 0.036 Uiso 1 1 calc R A 1
C33 C 0.1786(4) 0.0633(3) 0.0727(2) 0.0359(9) Uani 1 1 d . A 1
H33 H 0.2084 0.0538 0.0148 0.043 Uiso 1 1 calc R A 1
C32 C 0.1755(3) -0.0381(3) 0.1479(2) 0.0313(8) Uani 1 1 d . A 1
H32 H 0.2085 -0.1169 0.1414 0.038 Uiso 1 1 calc R A 1
C31 C 0.1230(4) -0.0210(3) 0.2323(2) 0.0316(8) Uani 1 1 d . A 1
H31 H 0.1183 -0.0886 0.2826 0.038 Uiso 1 1 calc R A 1
C30 C 0.0771(3) 0.0952(3) 0.2434(2) 0.0267(7) Uani 1 1 d . A 1
H30 H 0.0403 0.1050 0.3008 0.032 Uiso 1 1 calc R A 1
C16 C 0.1648(3) 0.2551(2) 0.30658(18) 0.0150(6) Uani 1 1 d . A 1
H16A H 0.1135 0.2358 0.3659 0.018 Uiso 1 1 calc R A 1
H16B H 0.1999 0.1820 0.2865 0.018 Uiso 1 1 calc R A 1
C15 C 0.0386(3) 0.5102(2) 0.32405(18) 0.0152(6) Uani 1 1 d . A 1
H15A H -0.0096 0.5974 0.3169 0.018 Uiso 1 1 calc R A 1
H15B H 0.0010 0.4645 0.3813 0.018 Uiso 1 1 calc R A 1
C12 C 0.3958(3) 0.2481(2) 0.26712(17) 0.0130(6) Uani 1 1 d . A 1
C11 C 0.2431(3) 0.5638(3) 0.28114(18) 0.0149(6) Uani 1 1 d . A 1
C14 C 0.2592(3) 0.3606(2) 0.36772(17) 0.0130(6) Uani 1 1 d . A 1
C38 C 0.2162(3) 0.3134(2) 0.47157(18) 0.0146(6) Uani 1 1 d . A 1
C39 C 0.1852(3) 0.1469(3) 0.59716(19) 0.0231(7) Uani 1 1 d . A 1
H39A H 0.0965 0.1941 0.6179 0.028 Uiso 1 1 calc R A 1
H39B H 0.2453 0.1493 0.6296 0.028 Uiso 1 1 calc R A 1
C40 C 0.1972(4) 0.0166(3) 0.6143(2) 0.0322(8) Uani 1 1 d . A 1
H40A H 0.1416 0.0150 0.5788 0.048 Uiso 1 1 calc R A 1
H40B H 0.1710 -0.0187 0.6779 0.048 Uiso 1 1 calc R A 1
H40C H 0.2867 -0.0305 0.5974 0.048 Uiso 1 1 calc R A 1
C13 C 0.3989(3) 0.3732(2) 0.34571(18) 0.0137(6) Uani 1 1 d . A 1
C35 C 0.4602(3) 0.3406(2) 0.43141(18) 0.0139(6) Uani 1 1 d . A 1
C36 C 0.5416(3) 0.1811(3) 0.5622(2) 0.0260(7) Uani 1 1 d . A 1
H36A H 0.4768 0.2264 0.6022 0.031 Uiso 1 1 calc R A 1
H36B H 0.6223 0.1971 0.5527 0.031 Uiso 1 1 calc R A 1
C37 C 0.5654(4) 0.0460(3) 0.6038(2) 0.0332(8) Uani 1 1 d . A 1
H37A H 0.4851 0.0311 0.6127 0.050 Uiso 1 1 calc R A 1
H37B H 0.5962 0.0180 0.6615 0.050 Uiso 1 1 calc R A 1
H37C H 0.6303 0.0019 0.5640 0.050 Uiso 1 1 calc R A 1
C9 C 0.4758(3) 0.5524(3) 0.24581(18) 0.0158(6) Uani 1 1 d . A 1
H9A H 0.5416 0.5225 0.2856 0.019 Uiso 1 1 calc R A 1
H9B H 0.4387 0.6416 0.2321 0.019 Uiso 1 1 calc R A 1
C10 C 0.6028(3) 0.2905(2) 0.24176(18) 0.0161(6) Uani 1 1 d . A 1
H10A H 0.6475 0.2145 0.2253 0.019 Uiso 1 1 calc R A 1
H10B H 0.6537 0.2904 0.2822 0.019 Uiso 1 1 calc R A 1
C7 C 0.6026(3) 0.3986(3) 0.15555(18) 0.0158(6) Uani 1 1 d . A 1
C8 C 0.5427(3) 0.5210(3) 0.15776(18) 0.0158(6) Uani 1 1 d . A 1
C3 C 0.5499(3) 0.6173(3) 0.07743(19) 0.0182(6) Uani 1 1 d . A 1
C4 C 0.6156(3) 0.5913(3) -0.0037(2) 0.0223(6) Uani 1 1 d . A 1
H4 H 0.6190 0.6555 -0.0571 0.027 Uiso 1 1 calc R A 1
C5 C 0.6760(3) 0.4702(3) -0.00543(19) 0.0212(6) Uani 1 1 d . A 1
H5 H 0.7213 0.4532 -0.0596 0.025 Uiso 1 1 calc R A 1
C6 C 0.6692(3) 0.3738(3) 0.07374(19) 0.0193(6) Uani 1 1 d . A 1
C2 C 0.8096(3) 0.2236(3) -0.0022(2) 0.0307(8) Uani 1 1 d . A 1
H2A H 0.7581 0.2588 -0.0513 0.046 Uiso 1 1 calc R A 1
H2B H 0.8478 0.1357 0.0095 0.046 Uiso 1 1 calc R A 1
H2C H 0.8782 0.2578 -0.0186 0.046 Uiso 1 1 calc R A 1
C1 C 0.4984(4) 0.8342(3) 0.0041(2) 0.0319(8) Uani 1 1 d . A 1
H1A H 0.5889 0.8251 -0.0183 0.048 Uiso 1 1 calc R A 1
H1B H 0.4536 0.9114 0.0176 0.048 Uiso 1 1 calc R A 1
H1C H 0.4583 0.8328 -0.0414 0.048 Uiso 1 1 calc R A 1
C41 C 0.2402(3) 0.6061(3) 0.5384(2) 0.0261(8) Uani 0.912(3) 1 d PD B 1
H41A H 0.3331 0.5873 0.5159 0.031 Uiso 0.912(3) 1 calc PR B 1
H41B H 0.2244 0.5285 0.5678 0.031 Uiso 0.912(3) 1 calc PR B 1
Cl1 Cl 0.19822(15) 0.68564(15) 0.61948(9) 0.0424(4) Uani 0.912(3) 1 d PD B 1
Cl2 Cl 0.15188(14) 0.69021(12) 0.44798(9) 0.0536(4) Uani 0.912(3) 1 d PD B 1
N4 N 0.2745(2) 0.2799(2) 0.31741(15) 0.0135(5) Uani 1 1 d . . .
N3 N 0.4746(2) 0.2894(2) 0.29203(15) 0.0134(5) Uani 1 1 d . . .
N1 N 0.3718(2) 0.5014(2) 0.29485(15) 0.0136(5) Uani 1 1 d . . .
N2 N 0.1744(2) 0.4852(2) 0.33114(15) 0.0137(5) Uani 1 1 d . . .
O4 O 0.43026(19) 0.19050(17) 0.21286(12) 0.0161(4) Uani 1 1 d . . .
O3 O 0.19760(19) 0.66995(17) 0.23476(13) 0.0192(5) Uani 1 1 d . . .
O7 O 0.1890(2) 0.37677(18) 0.52040(13) 0.0211(5) Uani 1 1 d . . .
O8 O 0.2174(2) 0.19867(17) 0.49866(13) 0.0184(4) Uani 1 1 d . . .
O5 O 0.4729(2) 0.41590(18) 0.45539(13) 0.0197(5) Uani 1 1 d . . .
O6 O 0.4940(2) 0.22016(18) 0.47485(13) 0.0194(5) Uani 1 1 d . . .
O2 O 0.7277(2) 0.25125(19) 0.07767(14) 0.0236(5) Uani 1 1 d . . .
O1 O 0.4900(2) 0.73480(18) 0.08510(13) 0.0227(5) Uani 1 1 d . . .
C41' C 0.109(2) 0.791(3) 0.4998(14) 0.0261(8) Uani 0.088(3) 1 d PD B 2
H41C H 0.0270 0.7751 0.5171 0.031 Uiso 0.088(3) 1 calc PR B 2
H41D H 0.0879 0.8798 0.4819 0.031 Uiso 0.088(3) 1 calc PR B 2
Cl1' Cl 0.195(2) 0.7216(19) 0.5933(10) 0.0424(4) Uani 0.088(3) 1 d PD B 2
Cl2' Cl 0.1960(16) 0.7386(14) 0.4096(9) 0.0536(4) Uani 0.088(3) 1 d PD B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C26 C27 1.389(5) . ?
C26 C25 1.413(5) . ?
C26 H26 0.9300 . ?
C25 C24 1.389(4) . ?
C25 H25 0.9300 . ?
C24 C23 1.394(4) . ?
C24 H24 0.9300 . ?
C23 C28 1.394(4) . ?
C23 C22 1.497(4) . ?
C28 C27 1.390(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C22 C21 1.406(4) . ?
C22 C17 1.412(4) . ?
C21 C20 1.366(4) . ?
C21 H21 0.9300 . ?
C20 C19 1.393(4) . ?
C20 H20 0.9300 . ?
C19 C18 1.416(4) . ?
C19 C29 1.486(4) . ?
C18 C17 1.408(4) . ?
C18 C16 1.520(4) . ?
C17 C15 1.533(4) . ?
C29 C34 1.391(4) . ?
C29 C30 1.400(4) . ?
C34 C33 1.394(5) . ?
C34 H34 0.9300 . ?
C33 C32 1.385(5) . ?
C33 H33 0.9300 . ?
C32 C31 1.375(5) . ?
C32 H32 0.9300 . ?
C31 C30 1.384(5) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C16 N4 1.454(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 N2 1.458(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 O4 1.212(3) . ?
C12 N4 1.369(3) . ?
C12 N3 1.387(4) . ?
C11 O3 1.214(3) . ?
C11 N1 1.370(4) . ?
C11 N2 1.377(4) . ?
C14 N4 1.437(3) . ?
C14 N2 1.438(3) . ?
C14 C38 1.551(4) . ?
C14 C13 1.577(4) . ?
C38 O7 1.205(3) . ?
C38 O8 1.323(3) . ?
C39 O8 1.466(3) . ?
C39 C40 1.493(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C13 N1 1.436(3) . ?
C13 N3 1.447(3) . ?
C13 C35 1.541(4) . ?
C35 O5 1.204(3) . ?
C35 O6 1.330(3) . ?
C36 O6 1.466(4) . ?
C36 C37 1.493(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C9 N1 1.460(3) . ?
C9 C8 1.516(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.455(3) . ?
C10 C7 1.524(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C6 1.396(4) . ?
C7 C8 1.399(4) . ?
C8 C3 1.402(4) . ?
C3 O1 1.374(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 O2 1.375(4) . ?
C2 O2 1.426(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 O1 1.432(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C41 Cl2 1.721(3) . ?
C41 Cl1 1.765(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41' Cl2' 1.698(10) . ?
C41' Cl1' 1.741(10) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?

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
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C22 123.0(3) . . ?
C24 C23 C22 118.7(3) . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C21 C22 C17 117.8(3) . . ?
C21 C22 C23 116.4(3) . . ?
C17 C22 C23 125.8(3) . . ?
C20 C21 C22 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C29 116.6(3) . . ?
C18 C19 C29 124.7(3) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 C16 121.8(2) . . ?
C19 C18 C16 117.6(2) . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 C15 120.4(2) . . ?
C22 C17 C15 118.9(2) . . ?
C34 C29 C30 117.5(3) . . ?
C34 C29 C19 119.7(3) . . ?
C30 C29 C19 122.8(3) . . ?
C29 C34 C33 121.5(3) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N4 C16 C18 116.6(2) . . ?
N4 C16 H16A 108.1 . . ?
C18 C16 H16A 108.1 . . ?
N4 C16 H16B 108.1 . . ?
C18 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
N2 C15 C17 117.1(2) . . ?
N2 C15 H15A 108.0 . . ?
C17 C15 H15A 108.0 . . ?
N2 C15 H15B 108.0 . . ?
C17 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
O4 C12 N4 126.6(2) . . ?
O4 C12 N3 125.7(2) . . ?
N4 C12 N3 107.7(2) . . ?
O3 C11 N1 126.1(3) . . ?
O3 C11 N2 126.3(3) . . ?
N1 C11 N2 107.5(2) . . ?
N4 C14 N2 113.3(2) . . ?
N4 C14 C38 114.7(2) . . ?
N2 C14 C38 109.8(2) . . ?
N4 C14 C13 102.9(2) . . ?
N2 C14 C13 103.1(2) . . ?
C38 C14 C13 112.3(2) . . ?
O7 C38 O8 125.5(2) . . ?
O7 C38 C14 121.4(2) . . ?
O8 C38 C14 113.0(2) . . ?
O8 C39 C40 107.2(2) . . ?
O8 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O8 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
N1 C13 N3 114.1(2) . . ?
N1 C13 C35 111.1(2) . . ?
N3 C13 C35 112.2(2) . . ?
N1 C13 C14 102.5(2) . . ?
N3 C13 C14 102.9(2) . . ?
C35 C13 C14 113.5(2) . . ?
O5 C35 O6 125.5(3) . . ?
O5 C35 C13 123.5(2) . . ?
O6 C35 C13 111.0(2) . . ?
O6 C36 C37 107.8(3) . . ?
O6 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O6 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N1 C9 C8 114.8(2) . . ?
N1 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N3 C10 C7 116.0(2) . . ?
N3 C10 H10A 108.3 . . ?
C7 C10 H10A 108.3 . . ?
N3 C10 H10B 108.3 . . ?
C7 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 C10 118.7(3) . . ?
C8 C7 C10 121.4(2) . . ?
C7 C8 C3 119.4(3) . . ?
C7 C8 C9 121.8(2) . . ?
C3 C8 C9 118.8(2) . . ?
O1 C3 C4 123.7(2) . . ?
O1 C3 C8 116.1(2) . . ?
C4 C3 C8 120.2(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O2 C6 C5 123.5(3) . . ?
O2 C6 C7 116.2(2) . . ?
C5 C6 C7 120.3(3) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
Cl2 C41 Cl1 112.37(19) . . ?
Cl2 C41 H41A 109.1 . . ?
Cl1 C41 H41A 109.1 . . ?
Cl2 C41 H41B 109.1 . . ?
Cl1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C12 N4 C14 113.2(2) . . ?
C12 N4 C16 122.9(2) . . ?
C14 N4 C16 122.8(2) . . ?
C12 N3 C13 111.9(2) . . ?
C12 N3 C10 122.7(2) . . ?
C13 N3 C10 121.1(2) . . ?
C11 N1 C13 113.5(2) . . ?
C11 N1 C9 122.7(2) . . ?
C13 N1 C9 122.5(2) . . ?
C11 N2 C14 112.5(2) . . ?
C11 N2 C15 124.3(2) . . ?
C14 N2 C15 120.2(2) . . ?
C38 O8 C39 115.2(2) . . ?
C35 O6 C36 115.3(2) . . ?
C6 O2 C2 117.0(2) . . ?
C3 O1 C1 116.8(2) . . ?
Cl2' C41' Cl1' 112.3(11) . . ?
Cl2' C41' H41C 109.1 . . ?
Cl1' C41' H41C 109.1 . . ?
Cl2' C41' H41D 109.1 . . ?
Cl1' C41' H41D 109.1 . . ?
H41C C41' H41D 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1032705'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 N4 O9'
_chemical_formula_weight         734.79

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7063(10)
_cell_length_b                   11.0579(13)
_cell_length_c                   20.271(2)
_cell_angle_alpha                99.383(2)
_cell_angle_beta                 98.246(2)
_cell_angle_gamma                95.472(2)
_cell_volume                     1891.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(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          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.290
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13231
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6602
_reflns_number_gt                4785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.1229P)²+0.3515P] 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         6602
_refine_ls_number_parameters     524
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1137(9) 0.0753(5) -0.0576(3) 0.126(2) Uani 1 1 d . . .
H1A H 0.0886 0.0630 -0.1066 0.189 Uiso 1 1 calc R . .
H1B H 0.0703 0.0032 -0.0418 0.189 Uiso 1 1 calc R . .
H1C H 0.2264 0.0877 -0.0440 0.189 Uiso 1 1 calc R . .
C3 C 0.1357(4) 0.2916(4) -0.02310(15) 0.0554(9) Uani 1 1 d . . .
C8 C 0.1261(3) 0.3799(3) 0.03463(14) 0.0437(7) Uani 1 1 d . . .
C7 C 0.2057(3) 0.4994(3) 0.04287(13) 0.0413(7) Uani 1 1 d . . .
C6 C 0.2889(4) 0.5298(3) -0.00772(15) 0.0495(8) Uani 1 1 d . . .
C5 C 0.2998(4) 0.4432(4) -0.06315(15) 0.0596(10) Uani 1 1 d . . .
H5 H 0.3576 0.4644 -0.0962 0.072 Uiso 1 1 calc R . .
C4 C 0.2253(4) 0.3248(4) -0.07008(16) 0.0652(11) Uani 1 1 d . . .
H4 H 0.2356 0.2653 -0.1075 0.078 Uiso 1 1 calc R . .
C2 C 0.4336(5) 0.6893(4) -0.0497(2) 0.0765(12) Uani 1 1 d . . .
H2A H 0.5215 0.6428 -0.0547 0.115 Uiso 1 1 calc R . .
H2B H 0.4711 0.7767 -0.0369 0.115 Uiso 1 1 calc R . .
H2C H 0.3624 0.6748 -0.0924 0.115 Uiso 1 1 calc R . .
C9 C 0.0274(3) 0.3444(3) 0.08503(13) 0.0392(7) Uani 1 1 d . . .
H9A H -0.0545 0.3991 0.0878 0.047 Uiso 1 1 calc R . .
H9B H -0.0241 0.2600 0.0683 0.047 Uiso 1 1 calc R . .
C10 C 0.2037(3) 0.5943(3) 0.10487(13) 0.0383(7) Uani 1 1 d . . .
H10A H 0.2688 0.6701 0.1021 0.046 Uiso 1 1 calc R . .
H10B H 0.0966 0.6140 0.1057 0.046 Uiso 1 1 calc R . .
C11 C 0.2144(3) 0.2651(3) 0.16557(13) 0.0338(6) Uani 1 1 d . . .
C12 C 0.4072(3) 0.5832(2) 0.20299(12) 0.0298(6) Uani 1 1 d . . .
C13 C 0.1654(3) 0.4670(2) 0.19703(12) 0.0290(6) Uani 1 1 d . . .
C14 C 0.2888(3) 0.4341(2) 0.25383(11) 0.0251(5) Uani 1 1 d . . .
C35 C 0.0249(3) 0.5249(2) 0.22324(13) 0.0338(6) Uani 1 1 d . . .
C36 C -0.0792(3) 0.7100(3) 0.25789(15) 0.0441(7) Uani 1 1 d . . .
H36A H -0.0865 0.6992 0.3044 0.053 Uiso 1 1 calc R . .
H36B H -0.1790 0.6757 0.2290 0.053 Uiso 1 1 calc R . .
C37 C -0.0443(4) 0.8437(3) 0.2553(2) 0.0636(10) Uani 1 1 d . . .
H37A H 0.0492 0.8787 0.2873 0.095 Uiso 1 1 calc R . .
H37B H -0.1316 0.8866 0.2668 0.095 Uiso 1 1 calc R . .
H37C H -0.0278 0.8529 0.2099 0.095 Uiso 1 1 calc R . .
C38 C 0.2217(3) 0.4327(2) 0.32037(12) 0.0287(6) Uani 1 1 d . . .
C39 C 0.0571(5) 0.3092(3) 0.37292(18) 0.0606(10) Uani 1 1 d . . .
H39A H -0.0151 0.3718 0.3765 0.073 Uiso 1 1 calc R . .
H39B H 0.1282 0.3200 0.4161 0.073 Uiso 1 1 calc R . .
C40 C -0.0310(5) 0.1843(4) 0.3574(2) 0.0785(13) Uani 1 1 d . . .
H40A H -0.1019 0.1748 0.3149 0.118 Uiso 1 1 calc R . .
H40B H -0.0903 0.1730 0.3934 0.118 Uiso 1 1 calc R . .
H40C H 0.0415 0.1230 0.3538 0.118 Uiso 1 1 calc R . .
C15 C 0.4167(3) 0.2338(2) 0.25737(13) 0.0347(6) Uani 1 1 d . . .
H15A H 0.4923 0.2055 0.2286 0.042 Uiso 1 1 calc R . .
H15B H 0.3495 0.1608 0.2625 0.042 Uiso 1 1 calc R . .
C16 C 0.5759(3) 0.4846(2) 0.27843(13) 0.0312(6) Uani 1 1 d . . .
H16A H 0.6571 0.5557 0.2901 0.037 Uiso 1 1 calc R . .
H16B H 0.5994 0.4295 0.2391 0.037 Uiso 1 1 calc R . .
C17 C 0.5051(3) 0.2954(2) 0.32661(12) 0.0291(6) Uani 1 1 d . . .
C18 C 0.5776(3) 0.4172(2) 0.33728(12) 0.0290(6) Uani 1 1 d . . .
C19 C 0.6570(3) 0.4751(2) 0.40215(13) 0.0319(6) Uani 1 1 d . . .
C20 C 0.6615(3) 0.4083(3) 0.45495(14) 0.0402(7) Uani 1 1 d . . .
H20 H 0.7128 0.4456 0.4985 0.048 Uiso 1 1 calc R . .
C21 C 0.5915(3) 0.2887(3) 0.44385(14) 0.0409(7) Uani 1 1 d . . .
H21 H 0.5960 0.2459 0.4804 0.049 Uiso 1 1 calc R . .
C22 C 0.5144(3) 0.2288(2) 0.38063(13) 0.0332(6) Uani 1 1 d . . .
C29 C 0.7389(3) 0.6033(2) 0.41561(13) 0.0343(6) Uani 1 1 d . . .
C30 C 0.6625(3) 0.7029(3) 0.40291(15) 0.0430(7) Uani 1 1 d . . .
H30 H 0.5549 0.6906 0.3859 0.052 Uiso 1 1 calc R . .
C31 C 0.7425(4) 0.8207(3) 0.41485(16) 0.0486(8) Uani 1 1 d . . .
H31 H 0.6893 0.8878 0.4058 0.058 Uiso 1 1 calc R . .
C32 C 0.9006(4) 0.8396(3) 0.44013(15) 0.0493(8) Uani 1 1 d . . .
H32 H 0.9555 0.9193 0.4478 0.059 Uiso 1 1 calc R . .
C33 C 0.9769(4) 0.7424(3) 0.45391(16) 0.0475(8) Uani 1 1 d . . .
H33 H 1.0841 0.7556 0.4718 0.057 Uiso 1 1 calc R . .
C34 C 0.8978(3) 0.6241(3) 0.44181(14) 0.0402(7) Uani 1 1 d . . .
H34 H 0.9517 0.5576 0.4513 0.048 Uiso 1 1 calc R . .
C23 C 0.4467(3) 0.0975(3) 0.37356(14) 0.0388(7) Uani 1 1 d . . .
C28 C 0.3644(4) 0.0637(3) 0.42263(17) 0.0493(8) Uani 1 1 d . . .
H28 H 0.3487 0.1247 0.4583 0.059 Uiso 1 1 calc R . .
C27 C 0.3051(4) -0.0569(3) 0.4204(2) 0.0624(10) Uani 1 1 d . . .
H27 H 0.2506 -0.0774 0.4547 0.075 Uiso 1 1 calc R . .
C26 C 0.3249(4) -0.1476(3) 0.3685(2) 0.0669(11) Uani 1 1 d . . .
H26 H 0.2833 -0.2299 0.3666 0.080 Uiso 1 1 calc R . .
C25 C 0.4068(5) -0.1160(3) 0.3192(2) 0.0655(10) Uani 1 1 d . . .
H25 H 0.4201 -0.1774 0.2833 0.079 Uiso 1 1 calc R . .
C24 C 0.4704(4) 0.0062(3) 0.32195(17) 0.0493(8) Uani 1 1 d . . .
H24 H 0.5290 0.0261 0.2889 0.059 Uiso 1 1 calc R . .
N1 N 0.1138(2) 0.3505(2) 0.15342(10) 0.0325(5) Uani 1 1 d . . .
N3 N 0.2609(2) 0.5528(2) 0.16794(10) 0.0305(5) Uani 1 1 d . . .
N2 N 0.3198(2) 0.31353(19) 0.22282(10) 0.0281(5) Uani 1 1 d . . .
N4 N 0.4212(2) 0.52762(19) 0.26068(10) 0.0270(5) Uani 1 1 d . . .
O1 O 0.0512(3) 0.1775(3) -0.02970(13) 0.0749(8) Uani 1 1 d . . .
O2 O 0.3532(3) 0.6503(3) 0.00177(11) 0.0607(7) Uani 1 1 d . . .
O3 O 0.2098(2) 0.16352(19) 0.13162(10) 0.0490(5) Uani 1 1 d . . .
O4 O 0.5131(2) 0.64928(17) 0.18824(9) 0.0383(5) Uani 1 1 d . . .
O5 O -0.0873(2) 0.4636(2) 0.23246(13) 0.0545(6) Uani 1 1 d . . .
O6 O 0.0484(2) 0.64653(17) 0.23376(9) 0.0374(5) Uani 1 1 d . . .
O7 O 0.2321(2) 0.52140(17) 0.36429(9) 0.0400(5) Uani 1 1 d . . .
O8 O 0.1457(2) 0.32278(16) 0.31839(9) 0.0370(5) Uani 1 1 d . . .
C41 C 0.7098(11) 0.0846(9) 0.2104(5) 0.054(3) Uani 0.318(6) 1 d PD A 1
H41A H 0.7781 0.0432 0.2391 0.081 Uiso 0.318(6) 1 d PR A 1
H41B H 0.6399 0.0235 0.1770 0.081 Uiso 0.318(6) 1 d PR A 1
H41C H 0.6489 0.1349 0.2380 0.081 Uiso 0.318(6) 1 d PR A 1
O9 O 0.7940(14) 0.1551(9) 0.1798(5) 0.103(4) Uani 0.318(6) 1 d PD A 1
H9 H 0.7644 0.2247 0.1838 0.154 Uiso 0.318(6) 1 d PR A 1
C42 C 0.431(3) 1.016(3) 0.0987(18) 0.166(6) Uani 0.262(6) 1 d PD B 2
H42A H 0.4074 1.0965 0.0904 0.249 Uiso 0.262(6) 1 d PR B 2
H42B H 0.5074 0.9874 0.0713 0.249 Uiso 0.262(6) 1 d PR B 2
H42C H 0.4723 1.0210 0.1462 0.249 Uiso 0.262(6) 1 d PR B 2
O10 O 0.2936(13) 0.9326(8) 0.0818(6) 0.086(5) Uani 0.262(6) 1 d PD B 2
H10 H 0.2582 0.9279 0.0411 0.129 Uiso 0.262(6) 1 d PR B 2
C42' C 0.4334(17) 0.9224(19) 0.1183(10) 0.166(6) Uani 0.420(6) 1 d PD C 3
H42D H 0.3559 0.9355 0.1478 0.249 Uiso 0.420(6) 1 d PR C 3
H42E H 0.3913 0.8568 0.0803 0.249 Uiso 0.420(6) 1 d PR C 3
H42F H 0.4601 0.9979 0.1017 0.249 Uiso 0.420(6) 1 d PR C 3
O10' O 0.5656(8) 0.8894(5) 0.1533(4) 0.075(2) Uani 0.420(6) 1 d PD C 3
H10' H 0.5881 0.9356 0.1908 0.112 Uiso 0.420(6) 1 d PR C 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.374(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C3 O1 1.376(4) . ?
C3 C4 1.387(5) . ?
C3 C8 1.415(4) . ?
C8 C7 1.405(4) . ?
C8 C9 1.501(4) . ?
C7 C6 1.403(4) . ?
C7 C10 1.504(4) . ?
C6 O2 1.367(4) . ?
C6 C5 1.373(5) . ?
C5 C4 1.381(5) . ?
C5 H5 0.9400 . ?
C4 H4 0.9400 . ?
C2 O2 1.437(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C9 N1 1.467(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 N3 1.465(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 O3 1.212(3) . ?
C11 N2 1.369(3) . ?
C11 N1 1.376(3) . ?
C12 O4 1.222(3) . ?
C12 N3 1.350(3) . ?
C12 N4 1.403(3) . ?
C13 N1 1.431(3) . ?
C13 N3 1.453(3) . ?
C13 C35 1.553(3) . ?
C13 C14 1.572(3) . ?
C14 N2 1.445(3) . ?
C14 N4 1.448(3) . ?
C14 C38 1.547(3) . ?
C35 O5 1.190(3) . ?
C35 O6 1.318(3) . ?
C36 O6 1.469(3) . ?
C36 C37 1.492(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 O7 1.199(3) . ?
C38 O8 1.319(3) . ?
C39 O8 1.455(3) . ?
C39 C40 1.477(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C15 N2 1.467(3) . ?
C15 C17 1.518(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 N4 1.486(3) . ?
C16 C18 1.505(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.401(3) . ?
C17 C22 1.413(4) . ?
C18 C19 1.413(4) . ?
C19 C20 1.394(4) . ?
C19 C29 1.489(4) . ?
C20 C21 1.371(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.490(4) . ?
C29 C30 1.381(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9400 . ?
C32 C33 1.362(5) . ?
C32 H32 0.9400 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C23 C24 1.383(4) . ?
C23 C28 1.385(4) . ?
C28 C27 1.375(4) . ?
C28 H28 0.9400 . ?
C27 C26 1.373(6) . ?
C27 H27 0.9400 . ?
C26 C25 1.377(6) . ?
C26 H26 0.9400 . ?
C25 C24 1.400(5) . ?
C25 H25 0.9400 . ?
C24 H24 0.9400 . ?
C41 O9 1.307(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
O9 H9 0.8300 . ?
C42 O10 1.399(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42F 0.3420 . ?
O10 H10 0.8300 . ?
O10 H42D 1.3644 . ?
O10 H42E 1.2502 . ?
C42' O10' 1.375(10) . ?
C42' H42B 1.4664 . ?
C42' H42C 1.1383 . ?
C42' H42D 0.9700 . ?
C42' H42E 0.9700 . ?
C42' H42F 0.9700 . ?
O10' H10' 0.8300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C3 C4 123.9(3) . . ?
O1 C3 C8 117.0(3) . . ?
C4 C3 C8 119.0(4) . . ?
C7 C8 C3 119.6(3) . . ?
C7 C8 C9 121.4(3) . . ?
C3 C8 C9 119.0(3) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 C10 119.7(3) . . ?
C8 C7 C10 121.2(2) . . ?
O2 C6 C5 123.6(3) . . ?
O2 C6 C7 115.3(3) . . ?
C5 C6 C7 121.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C9 C8 114.6(2) . . ?
N1 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N3 C10 C7 112.8(2) . . ?
N3 C10 H10A 109.0 . . ?
C7 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 N2 125.7(2) . . ?
O3 C11 N1 125.7(2) . . ?
N2 C11 N1 108.6(2) . . ?
O4 C12 N3 126.5(2) . . ?
O4 C12 N4 124.0(2) . . ?
N3 C12 N4 109.4(2) . . ?
N1 C13 N3 114.1(2) . . ?
N1 C13 C35 110.7(2) . . ?
N3 C13 C35 112.2(2) . . ?
N1 C13 C14 103.24(19) . . ?
N3 C13 C14 101.58(18) . . ?
C35 C13 C14 114.51(19) . . ?
N2 C14 N4 112.49(19) . . ?
N2 C14 C38 112.96(19) . . ?
N4 C14 C38 113.16(19) . . ?
N2 C14 C13 101.76(18) . . ?
N4 C14 C13 104.20(18) . . ?
C38 C14 C13 111.31(19) . . ?
O5 C35 O6 126.2(2) . . ?
O5 C35 C13 122.2(2) . . ?
O6 C35 C13 111.5(2) . . ?
O6 C36 C37 107.8(3) . . ?
O6 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O6 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.5 . . ?
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 . . ?
O7 C38 O8 126.8(2) . . ?
O7 C38 C14 123.8(2) . . ?
O8 C38 C14 109.3(2) . . ?
O8 C39 C40 108.1(3) . . ?
O8 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O8 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
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 . . ?
N2 C15 C17 114.4(2) . . ?
N2 C15 H15A 108.7 . . ?
C17 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
C17 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N4 C16 C18 111.12(19) . . ?
N4 C16 H16A 109.4 . . ?
C18 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C18 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 119.9(2) . . ?
C18 C17 C15 120.6(2) . . ?
C22 C17 C15 119.5(2) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C16 119.5(2) . . ?
C19 C18 C16 120.0(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C29 119.0(2) . . ?
C18 C19 C29 122.4(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 122.3(2) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C17 118.2(2) . . ?
C21 C22 C23 118.0(2) . . ?
C17 C22 C23 123.8(2) . . ?
C30 C29 C34 118.5(3) . . ?
C30 C29 C19 122.2(2) . . ?
C34 C29 C19 119.3(2) . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C24 C23 C28 118.4(3) . . ?
C24 C23 C22 122.6(3) . . ?
C28 C23 C22 118.9(3) . . ?
C27 C28 C23 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C11 N1 C13 111.3(2) . . ?
C11 N1 C9 120.0(2) . . ?
C13 N1 C9 120.6(2) . . ?
C12 N3 C13 112.9(2) . . ?
C12 N3 C10 124.7(2) . . ?
C13 N3 C10 122.3(2) . . ?
C11 N2 C14 112.2(2) . . ?
C11 N2 C15 120.6(2) . . ?
C14 N2 C15 124.57(19) . . ?
C12 N4 C14 108.86(19) . . ?
C12 N4 C16 114.26(19) . . ?
C14 N4 C16 114.51(19) . . ?
C1 O1 C3 118.3(4) . . ?
C6 O2 C2 118.3(3) . . ?
C35 O6 C36 115.7(2) . . ?
C38 O8 C39 116.9(2) . . ?
O9 C41 H41A 109.4 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 O9 H9 109.5 . . ?
O10 C42 H42A 109.4 . . ?
O10 C42 H42B 109.8 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.2 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C42 H42F 105.1 . . ?
H42A C42 H42F 144.5 . . ?
H42B C42 H42F 48.9 . . ?
H42C C42 H42F 65.5 . . ?
C42 O10 H10 109.2 . . ?
C42 O10 H42D 70.9 . . ?
H10 O10 H42D 177.1 . . ?
C42 O10 H42E 81.1 . . ?
H10 O10 H42E 102.7 . . ?
H42D O10 H42E 74.4 . . ?
O10' C42' H42B 98.6 . . ?
O10' C42' H42C 87.6 . . ?
H42B C42' H42C 73.7 . . ?
O10' C42' H42D 110.0 . . ?
H42B C42' H42D 138.1 . . ?
H42C C42' H42D 77.5 . . ?
O10' C42' H42E 109.0 . . ?
H42B C42' H42E 88.2 . . ?
H42C C42' H42E 157.3 . . ?
H42D C42' H42E 109.5 . . ?
O10' C42' H42F 109.5 . . ?
H42B C42' H42F 29.8 . . ?
H42C C42' H42F 48.8 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C42' O10' H10' 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C8 C7 -177.8(3) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
O1 C3 C8 C9 0.7(4) . . . . ?
C4 C3 C8 C9 179.2(3) . . . . ?
C3 C8 C7 C6 2.2(4) . . . . ?
C9 C8 C7 C6 -176.3(2) . . . . ?
C3 C8 C7 C10 -177.5(3) . . . . ?
C9 C8 C7 C10 4.0(4) . . . . ?
C8 C7 C6 O2 175.3(2) . . . . ?
C10 C7 C6 O2 -5.0(4) . . . . ?
C8 C7 C6 C5 -3.2(4) . . . . ?
C10 C7 C6 C5 176.5(3) . . . . ?
O2 C6 C5 C4 -177.2(3) . . . . ?
C7 C6 C5 C4 1.2(5) . . . . ?
C6 C5 C4 C3 1.8(5) . . . . ?
O1 C3 C4 C5 175.7(3) . . . . ?
C8 C3 C4 C5 -2.7(5) . . . . ?
C7 C8 C9 N1 -62.8(4) . . . . ?
C3 C8 C9 N1 118.7(3) . . . . ?
C6 C7 C10 N3 -123.2(3) . . . . ?
C8 C7 C10 N3 56.5(3) . . . . ?
N1 C13 C14 N2 16.0(2) . . . . ?
N3 C13 C14 N2 -102.5(2) . . . . ?
C35 C13 C14 N2 136.4(2) . . . . ?
N1 C13 C14 N4 133.14(19) . . . . ?
N3 C13 C14 N4 14.6(2) . . . . ?
C35 C13 C14 N4 -106.5(2) . . . . ?
N1 C13 C14 C38 -104.6(2) . . . . ?
N3 C13 C14 C38 136.9(2) . . . . ?
C35 C13 C14 C38 15.8(3) . . . . ?
N1 C13 C35 O5 31.5(4) . . . . ?
N3 C13 C35 O5 160.2(3) . . . . ?
C14 C13 C35 O5 -84.7(3) . . . . ?
N1 C13 C35 O6 -149.0(2) . . . . ?
N3 C13 C35 O6 -20.3(3) . . . . ?
C14 C13 C35 O6 94.8(2) . . . . ?
N2 C14 C38 O7 156.1(2) . . . . ?
N4 C14 C38 O7 26.8(3) . . . . ?
C13 C14 C38 O7 -90.1(3) . . . . ?
N2 C14 C38 O8 -27.6(3) . . . . ?
N4 C14 C38 O8 -156.8(2) . . . . ?
C13 C14 C38 O8 86.2(2) . . . . ?
N2 C15 C17 C18 -41.7(3) . . . . ?
N2 C15 C17 C22 138.4(2) . . . . ?
C22 C17 C18 C19 -1.5(4) . . . . ?
C15 C17 C18 C19 178.7(2) . . . . ?
C22 C17 C18 C16 176.1(2) . . . . ?
C15 C17 C18 C16 -3.7(3) . . . . ?
N4 C16 C18 C17 77.2(3) . . . . ?
N4 C16 C18 C19 -105.2(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C16 C18 C19 C20 -177.5(2) . . . . ?
C17 C18 C19 C29 178.6(2) . . . . ?
C16 C18 C19 C29 1.0(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C29 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 -1.6(4) . . . . ?
C20 C21 C22 C23 178.1(3) . . . . ?
C18 C17 C22 C21 2.2(4) . . . . ?
C15 C17 C22 C21 -177.9(2) . . . . ?
C18 C17 C22 C23 -177.5(2) . . . . ?
C15 C17 C22 C23 2.4(4) . . . . ?
C20 C19 C29 C30 -123.6(3) . . . . ?
C18 C19 C29 C30 57.9(4) . . . . ?
C20 C19 C29 C34 56.5(4) . . . . ?
C18 C19 C29 C34 -122.1(3) . . . . ?
C34 C29 C30 C31 1.1(4) . . . . ?
C19 C29 C30 C31 -178.9(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
C19 C29 C34 C33 179.2(3) . . . . ?
C21 C22 C23 C24 -131.6(3) . . . . ?
C17 C22 C23 C24 48.1(4) . . . . ?
C21 C22 C23 C28 44.5(4) . . . . ?
C17 C22 C23 C28 -135.8(3) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C22 C23 C28 C27 -177.1(3) . . . . ?
C23 C28 C27 C26 -0.7(5) . . . . ?
C28 C27 C26 C25 0.8(5) . . . . ?
C27 C26 C25 C24 0.6(5) . . . . ?
C28 C23 C24 C25 2.2(4) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C26 C25 C24 C23 -2.1(5) . . . . ?
O3 C11 N1 C13 -171.4(3) . . . . ?
N2 C11 N1 C13 9.1(3) . . . . ?
O3 C11 N1 C9 -22.5(4) . . . . ?
N2 C11 N1 C9 158.0(2) . . . . ?
N3 C13 N1 C11 93.5(3) . . . . ?
C35 C13 N1 C11 -138.8(2) . . . . ?
C14 C13 N1 C11 -15.9(2) . . . . ?
N3 C13 N1 C9 -55.2(3) . . . . ?
C35 C13 N1 C9 72.5(3) . . . . ?
C14 C13 N1 C9 -164.6(2) . . . . ?
C8 C9 N1 C11 -71.0(3) . . . . ?
C8 C9 N1 C13 75.0(3) . . . . ?
O4 C12 N3 C13 176.8(2) . . . . ?
N4 C12 N3 C13 -3.5(3) . . . . ?
O4 C12 N3 C10 0.3(4) . . . . ?
N4 C12 N3 C10 179.9(2) . . . . ?
N1 C13 N3 C12 -117.6(2) . . . . ?
C35 C13 N3 C12 115.5(2) . . . . ?
C14 C13 N3 C12 -7.2(3) . . . . ?
N1 C13 N3 C10 59.1(3) . . . . ?
C35 C13 N3 C10 -67.8(3) . . . . ?
C14 C13 N3 C10 169.5(2) . . . . ?
C7 C10 N3 C12 98.7(3) . . . . ?
C7 C10 N3 C13 -77.6(3) . . . . ?
O3 C11 N2 C14 -176.7(3) . . . . ?
N1 C11 N2 C14 2.7(3) . . . . ?
O3 C11 N2 C15 -14.3(4) . . . . ?
N1 C11 N2 C15 165.2(2) . . . . ?
N4 C14 N2 C11 -122.8(2) . . . . ?
C38 C14 N2 C11 107.6(2) . . . . ?
C13 C14 N2 C11 -11.9(2) . . . . ?
N4 C14 N2 C15 75.6(3) . . . . ?
C38 C14 N2 C15 -54.0(3) . . . . ?
C13 C14 N2 C15 -173.5(2) . . . . ?
C17 C15 N2 C11 -169.1(2) . . . . ?
C17 C15 N2 C14 -9.0(3) . . . . ?
O4 C12 N4 C14 -166.4(2) . . . . ?
N3 C12 N4 C14 13.9(3) . . . . ?
O4 C12 N4 C16 -37.0(3) . . . . ?
N3 C12 N4 C16 143.3(2) . . . . ?
N2 C14 N4 C12 91.8(2) . . . . ?
C38 C14 N4 C12 -138.7(2) . . . . ?
C13 C14 N4 C12 -17.6(2) . . . . ?
N2 C14 N4 C16 -37.5(3) . . . . ?
C38 C14 N4 C16 92.0(2) . . . . ?
C13 C14 N4 C16 -146.89(19) . . . . ?
C18 C16 N4 C12 -175.5(2) . . . . ?
C18 C16 N4 C14 -49.0(3) . . . . ?
C4 C3 O1 C1 36.9(5) . . . . ?
C8 C3 O1 C1 -144.6(4) . . . . ?
C5 C6 O2 C2 1.5(4) . . . . ?
C7 C6 O2 C2 -177.0(3) . . . . ?
O5 C35 O6 C36 -1.3(4) . . . . ?
C13 C35 O6 C36 179.3(2) . . . . ?
C37 C36 O6 C35 -170.3(2) . . . . ?
O7 C38 O8 C39 4.1(4) . . . . ?
C14 C38 O8 C39 -172.1(3) . . . . ?
C40 C39 O8 C38 174.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT413_1c                  
;
PROBLEM: Short Inter D-H..H-X   H15A  .. H41C ..  1.64 Ang.  
RESPONSE: These alerts are generated because the solvent 
methanol is disorder in the structure. Short contacts between 
disordered fragments are to be expected. 
;
_vrf_PLAT770_1c                  
;
PROBLEM: Suspect C-H Bond in CIF:   C42'   --  H42B    ..       1.47 Ang.  
RESPONSE: These alerts are generated because the solvent 
methanol is disorder in the structure. Short contacts between 
disordered fragments are to be expected. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1032706'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H44 N4 O9.50'
_chemical_formula_weight         768.82

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9019(12)
_cell_length_b                   14.5729(18)
_cell_length_c                   27.372(3)
_cell_angle_alpha                94.424(2)
_cell_angle_beta                 97.048(2)
_cell_angle_gamma                100.801(2)
_cell_volume                     3830.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(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          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.333
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    0.095
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28344
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14855
_reflns_number_gt                12139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0911P)²+3.7726P] 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         14855
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.088
_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
C11B C 0.9995(2) 0.10364(17) 0.22702(8) 0.0173(5) Uani 1 1 d . . .
C12B C 0.6739(2) 0.10909(17) 0.15150(8) 0.0193(5) Uani 1 1 d . . .
C13B C 0.9117(2) 0.17584(17) 0.16002(8) 0.0174(5) Uani 1 1 d . . .
C14B C 0.8888(2) 0.06580(16) 0.14565(8) 0.0170(5) Uani 1 1 d . . .
C35B C 0.9895(2) 0.23686(17) 0.12455(9) 0.0190(5) Uani 1 1 d . . .
C36B C 1.1990(3) 0.2681(2) 0.08955(10) 0.0288(6) Uani 1 1 d . . .
H36A H 1.1950 0.3356 0.0911 0.035 Uiso 1 1 calc R . .
H36B H 1.1607 0.2387 0.0556 0.035 Uiso 1 1 calc R . .
C37B C 1.3444(3) 0.2565(3) 0.10197(12) 0.0398(7) Uani 1 1 d . . .
H37A H 1.3849 0.2923 0.1339 0.060 Uiso 1 1 calc R . .
H37B H 1.3985 0.2797 0.0762 0.060 Uiso 1 1 calc R . .
H37C H 1.3460 0.1899 0.1040 0.060 Uiso 1 1 calc R . .
C38B C 0.9449(2) 0.04313(16) 0.09673(8) 0.0186(5) Uani 1 1 d . . .
C39B C 1.1159(3) -0.0139(2) 0.05760(10) 0.0305(6) Uani 1 1 d . . .
H39A H 1.1400 0.0433 0.0406 0.037 Uiso 1 1 calc R . .
H39B H 1.0460 -0.0605 0.0349 0.037 Uiso 1 1 calc R . .
C40B C 1.2426(3) -0.0532(2) 0.07145(12) 0.0398(7) Uani 1 1 d . . .
H40A H 1.3120 -0.0060 0.0933 0.060 Uiso 1 1 calc R . .
H40B H 1.2811 -0.0702 0.0415 0.060 Uiso 1 1 calc R . .
H40C H 1.2179 -0.1091 0.0887 0.060 Uiso 1 1 calc R . .
C9B C 1.0090(2) 0.27404(17) 0.24137(9) 0.0183(5) Uani 1 1 d . . .
H9B1 H 1.0324 0.3282 0.2221 0.022 Uiso 1 1 calc R . .
H9B2 H 1.0881 0.2767 0.2677 0.022 Uiso 1 1 calc R . .
C10B C 0.7423(2) 0.27922(17) 0.18067(9) 0.0195(5) Uani 1 1 d . . .
H10A H 0.6467 0.2838 0.1670 0.023 Uiso 1 1 calc R . .
H10B H 0.8068 0.3326 0.1705 0.023 Uiso 1 1 calc R . .
C15B C 0.9044(3) -0.06108(17) 0.20159(9) 0.0224(5) Uani 1 1 d . . .
H15A H 0.8180 -0.0618 0.2165 0.027 Uiso 1 1 calc R . .
H15B H 0.9737 -0.0796 0.2262 0.027 Uiso 1 1 calc R . .
C16B C 0.6643(3) -0.06054(17) 0.13200(9) 0.0225(5) Uani 1 1 d . . .
H16A H 0.5872 -0.0685 0.1044 0.027 Uiso 1 1 calc R . .
H16B H 0.6236 -0.0756 0.1624 0.027 Uiso 1 1 calc R . .
C8B C 0.8810(2) 0.28374(16) 0.26552(9) 0.0173(5) Uani 1 1 d . . .
C3B C 0.8893(2) 0.28780(16) 0.31696(9) 0.0184(5) Uani 1 1 d . . .
C4B C 0.7735(3) 0.29813(17) 0.33951(9) 0.0214(5) Uani 1 1 d . . .
H4B H 0.7788 0.3007 0.3745 0.026 Uiso 1 1 calc R . .
C5B C 0.6503(3) 0.30467(18) 0.31078(9) 0.0221(5) Uani 1 1 d . . .
H5B H 0.5725 0.3136 0.3264 0.027 Uiso 1 1 calc R . .
C6B C 0.6399(2) 0.29832(17) 0.25982(9) 0.0198(5) Uani 1 1 d . . .
C7B C 0.7552(2) 0.28789(16) 0.23651(9) 0.0175(5) Uani 1 1 d . . .
C1B C 1.0252(3) 0.2756(2) 0.39426(9) 0.0292(6) Uani 1 1 d . . .
H1B1 H 1.0051 0.3327 0.4107 0.044 Uiso 1 1 calc R . .
H1B2 H 1.1194 0.2689 0.4070 0.044 Uiso 1 1 calc R . .
H1B3 H 0.9582 0.2209 0.4008 0.044 Uiso 1 1 calc R . .
C2B C 0.3961(3) 0.2474(2) 0.23982(12) 0.0367(7) Uani 1 1 d . . .
H2B1 H 0.4103 0.1827 0.2409 0.055 Uiso 1 1 calc R . .
H2B2 H 0.3202 0.2491 0.2136 0.055 Uiso 1 1 calc R . .
H2B3 H 0.3726 0.2701 0.2717 0.055 Uiso 1 1 calc R . .
C17B C 0.8756(3) -0.12930(17) 0.15556(9) 0.0216(5) Uani 1 1 d . . .
C18B C 0.7583(3) -0.12858(17) 0.12108(9) 0.0203(5) Uani 1 1 d . . .
C19B C 0.7267(3) -0.19235(18) 0.07832(9) 0.0239(5) Uani 1 1 d . . .
C20B C 0.8122(3) -0.25702(19) 0.07160(10) 0.0294(6) Uani 1 1 d . . .
H20B H 0.7898 -0.3025 0.0435 0.035 Uiso 1 1 calc R . .
C21B C 0.9296(3) -0.25585(19) 0.10530(11) 0.0313(6) Uani 1 1 d . . .
H21B H 0.9868 -0.3001 0.0997 0.038 Uiso 1 1 calc R . .
C22B C 0.9646(3) -0.19144(18) 0.14688(9) 0.0241(5) Uani 1 1 d . . .
C29B C 0.6037(3) -0.19464(19) 0.04040(9) 0.0262(5) Uani 1 1 d . . .
C30B C 0.5947(3) -0.1199(2) 0.01230(9) 0.0276(6) Uani 1 1 d . . .
H30B H 0.6675 -0.0659 0.0173 0.033 Uiso 1 1 calc R . .
C31B C 0.4797(3) -0.1238(2) -0.02315(10) 0.0335(6) Uani 1 1 d . . .
H31B H 0.4753 -0.0730 -0.0426 0.040 Uiso 1 1 calc R . .
C32B C 0.3731(3) -0.2003(2) -0.03018(11) 0.0385(7) Uani 1 1 d . . .
H32B H 0.2940 -0.2021 -0.0540 0.046 Uiso 1 1 calc R . .
C33B C 0.3810(4) -0.2742(3) -0.00265(14) 0.0519(9) Uani 1 1 d . . .
H33B H 0.3069 -0.3272 -0.0074 0.062 Uiso 1 1 calc R . .
C34B C 0.4959(4) -0.2723(2) 0.03207(13) 0.0453(8) Uani 1 1 d . . .
H34B H 0.5008 -0.3247 0.0503 0.054 Uiso 1 1 calc R . .
C23B C 1.0968(3) -0.18620(18) 0.18113(9) 0.0242(5) Uani 1 1 d . . .
C28B C 1.1235(3) -0.26351(19) 0.20394(10) 0.0292(6) Uani 1 1 d . . .
H28B H 1.0573 -0.3209 0.1979 0.035 Uiso 1 1 calc R . .
C27B C 1.2466(3) -0.2582(2) 0.23578(11) 0.0331(6) Uani 1 1 d . . .
H27B H 1.2629 -0.3115 0.2517 0.040 Uiso 1 1 calc R . .
C26B C 1.3445(3) -0.1762(2) 0.24418(11) 0.0326(6) Uani 1 1 d . . .
H26B H 1.4286 -0.1731 0.2656 0.039 Uiso 1 1 calc R . .
C25B C 1.3200(3) -0.0982(2) 0.22125(10) 0.0309(6) Uani 1 1 d . . .
H25B H 1.3878 -0.0416 0.2267 0.037 Uiso 1 1 calc R . .
C24B C 1.1959(3) -0.10289(18) 0.19028(10) 0.0262(5) Uani 1 1 d . . .
H24B H 1.1786 -0.0489 0.1752 0.031 Uiso 1 1 calc R . .
C11A C 0.7654(2) 0.73876(15) 0.46149(8) 0.0138(4) Uani 1 1 d . . .
C12A C 0.4830(2) 0.75677(15) 0.36581(8) 0.0126(4) Uani 1 1 d . . .
C13A C 0.6955(2) 0.84195(15) 0.40768(8) 0.0127(4) Uani 1 1 d . . .
C14A C 0.7183(2) 0.75262(15) 0.37641(8) 0.0128(4) Uani 1 1 d . . .
C35A C 0.7668(2) 0.93497(15) 0.39044(8) 0.0139(4) Uani 1 1 d . . .
C36A C 0.7536(3) 1.03789(17) 0.32835(9) 0.0211(5) Uani 1 1 d . . .
H36C H 0.8436 1.0288 0.3185 0.025 Uiso 1 1 calc R . .
H36D H 0.7703 1.0954 0.3518 0.025 Uiso 1 1 calc R . .
C37A C 0.6542(3) 1.04618(19) 0.28372(10) 0.0274(6) Uani 1 1 d . . .
H37D H 0.6457 0.9916 0.2595 0.041 Uiso 1 1 calc R . .
H37E H 0.6888 1.1036 0.2689 0.041 Uiso 1 1 calc R . .
H37F H 0.5630 1.0488 0.2936 0.041 Uiso 1 1 calc R . .
C38A C 0.8344(2) 0.77353(16) 0.34340(8) 0.0161(5) Uani 1 1 d . . .
C39A C 1.0768(3) 0.7941(2) 0.34163(12) 0.0311(6) Uani 1 1 d . . .
H39C H 1.0520 0.7652 0.3070 0.037 Uiso 1 1 calc R . .
H39D H 1.1542 0.7675 0.3574 0.037 Uiso 1 1 calc R . .
C40A C 1.1233(3) 0.8982(2) 0.34199(11) 0.0300(6) Uani 1 1 d . . .
H40D H 1.0503 0.9237 0.3233 0.045 Uiso 1 1 calc R . .
H40E H 1.2083 0.9113 0.3267 0.045 Uiso 1 1 calc R . .
H40F H 1.1415 0.9275 0.3762 0.045 Uiso 1 1 calc R . .
C9A C 0.7342(2) 0.89276(15) 0.49888(8) 0.0147(4) Uani 1 1 d . . .
H9A1 H 0.7530 0.9584 0.4905 0.018 Uiso 1 1 calc R . .
H9A2 H 0.8033 0.8883 0.5275 0.018 Uiso 1 1 calc R . .
C10A C 0.4741(2) 0.89028(15) 0.42806(8) 0.0140(4) Uani 1 1 d . . .
H10C H 0.3777 0.8820 0.4112 0.017 Uiso 1 1 calc R . .
H10D H 0.5202 0.9563 0.4267 0.017 Uiso 1 1 calc R . .
C15A C 0.7535(2) 0.59545(15) 0.40456(8) 0.0155(4) Uani 1 1 d . . .
H15C H 0.8030 0.5751 0.4342 0.019 Uiso 1 1 calc R . .
H15D H 0.8088 0.5891 0.3771 0.019 Uiso 1 1 calc R . .
C16A C 0.5582(2) 0.62613(16) 0.31924(8) 0.0160(4) Uani 1 1 d . . .
H16C H 0.6414 0.6177 0.3041 0.019 Uiso 1 1 calc R . .
H16D H 0.4814 0.6230 0.2920 0.019 Uiso 1 1 calc R . .
C8A C 0.5904(2) 0.87194(14) 0.51451(8) 0.0130(4) Uani 1 1 d . . .
C3A C 0.5803(2) 0.85736(15) 0.56404(8) 0.0144(4) Uani 1 1 d . . .
C4A C 0.4518(2) 0.84209(16) 0.58049(8) 0.0174(5) Uani 1 1 d . . .
H4A H 0.4453 0.8305 0.6139 0.021 Uiso 1 1 calc R . .
C5A C 0.3324(2) 0.84375(16) 0.54832(9) 0.0175(5) Uani 1 1 d . . .
H5A H 0.2446 0.8338 0.5598 0.021 Uiso 1 1 calc R . .
C6A C 0.3413(2) 0.85982(15) 0.49960(8) 0.0146(4) Uani 1 1 d . . .
C7A C 0.4701(2) 0.87267(14) 0.48191(8) 0.0126(4) Uani 1 1 d . . .
C1A C 0.6990(3) 0.85540(18) 0.64513(9) 0.0229(5) Uani 1 1 d . . .
H1A1 H 0.6601 0.9077 0.6582 0.034 Uiso 1 1 calc R . .
H1A2 H 0.7933 0.8598 0.6623 0.034 Uiso 1 1 calc R . .
H1A3 H 0.6408 0.7958 0.6504 0.034 Uiso 1 1 calc R . .
C2A C 0.0960(2) 0.85489(17) 0.48329(9) 0.0188(5) Uani 1 1 d . . .
H2A1 H 0.0686 0.7903 0.4915 0.028 Uiso 1 1 calc R . .
H2A2 H 0.0268 0.8677 0.4573 0.028 Uiso 1 1 calc R . .
H2A3 H 0.1020 0.8987 0.5128 0.028 Uiso 1 1 calc R . .
C17A C 0.6124(2) 0.52974(15) 0.39086(8) 0.0150(4) Uani 1 1 d . . .
C18A C 0.5196(2) 0.54438(15) 0.34981(8) 0.0154(4) Uani 1 1 d . . .
C19A C 0.3902(2) 0.48435(16) 0.33657(9) 0.0183(5) Uani 1 1 d . . .
C20A C 0.3514(3) 0.41235(16) 0.36602(9) 0.0214(5) Uani 1 1 d . . .
H20A H 0.2623 0.3726 0.3582 0.026 Uiso 1 1 calc R . .
C21A C 0.4402(3) 0.39800(16) 0.40621(9) 0.0202(5) Uani 1 1 d . . .
H21A H 0.4109 0.3488 0.4257 0.024 Uiso 1 1 calc R . .
C22A C 0.5728(2) 0.45442(16) 0.41898(8) 0.0164(5) Uani 1 1 d . . .
C29A C 0.2924(3) 0.49158(16) 0.29155(10) 0.0225(5) Uani 1 1 d . . .
C34A C 0.1604(3) 0.50840(18) 0.29581(12) 0.0303(6) Uani 1 1 d . . .
H34A H 0.1323 0.5172 0.3275 0.036 Uiso 1 1 calc R . .
C33A C 0.0684(3) 0.51235(19) 0.25265(14) 0.0412(8) Uani 1 1 d . . .
H33A H -0.0213 0.5248 0.2555 0.049 Uiso 1 1 calc R . .
C32A C 0.1073(4) 0.4984(2) 0.20638(13) 0.0444(8) Uani 1 1 d . . .
H32A H 0.0444 0.5004 0.1775 0.053 Uiso 1 1 calc R . .
C31A C 0.2376(4) 0.4815(2) 0.20227(12) 0.0404(8) Uani 1 1 d . . .
H31A H 0.2649 0.4725 0.1705 0.048 Uiso 1 1 calc R . .
C30A C 0.3295(3) 0.47765(17) 0.24416(10) 0.0290(6) Uani 1 1 d . . .
H30A H 0.4190 0.4654 0.2407 0.035 Uiso 1 1 calc R . .
C23A C 0.6632(2) 0.43068(15) 0.46214(9) 0.0176(5) Uani 1 1 d . . .
C24A C 0.8023(2) 0.42347(15) 0.46076(9) 0.0184(5) Uani 1 1 d . . .
H24A H 0.8431 0.4367 0.4318 0.022 Uiso 1 1 calc R . .
C25A C 0.8809(3) 0.39747(16) 0.50080(9) 0.0223(5) Uani 1 1 d . . .
H25A H 0.9745 0.3924 0.4991 0.027 Uiso 1 1 calc R . .
C26A C 0.8226(3) 0.37884(17) 0.54344(10) 0.0279(6) Uani 1 1 d . . .
H26A H 0.8763 0.3614 0.5711 0.033 Uiso 1 1 calc R . .
C27A C 0.6854(3) 0.38570(18) 0.54558(10) 0.0282(6) Uani 1 1 d . . .
H27A H 0.6457 0.3734 0.5749 0.034 Uiso 1 1 calc R . .
C28A C 0.6060(3) 0.41048(16) 0.50522(9) 0.0227(5) Uani 1 1 d . . .
H28A H 0.5118 0.4138 0.5069 0.027 Uiso 1 1 calc R . .
C1T C 0.2527(10) 0.6214(7) 0.0987(3) 0.083(3) Uani 0.50 1 d PDU A -1
H1T1 H 0.3497 0.6217 0.1114 0.125 Uiso 0.50 1 calc PR A -1
H1T2 H 0.1964 0.6146 0.1258 0.125 Uiso 0.50 1 calc PR A -1
H1T3 H 0.2464 0.6806 0.0846 0.125 Uiso 0.50 1 calc PR A -1
C2T C 0.2018(8) 0.5437(6) 0.0608(3) 0.074(3) Uani 0.50 1 d PDU A -1
O1T O 0.2660(8) 0.4833(5) 0.0488(3) 0.104(3) Uani 0.50 1 d PDU A -1
O2T O 0.0786(8) 0.5438(7) 0.0359(4) 0.104(3) Uani 0.50 1 d PDU A -1
C3T C 0.0247(14) 0.4736(8) -0.0043(5) 0.105(4) Uani 0.50 1 d PDU A -1
H3T1 H -0.0149 0.4145 0.0088 0.126 Uiso 0.50 1 calc PR A -1
H3T2 H 0.1015 0.4617 -0.0223 0.126 Uiso 0.50 1 calc PR A -1
C4T C -0.086(2) 0.5014(13) -0.0399(7) 0.150(8) Uani 0.50 1 d PDU A -1
H4T1 H -0.1652 0.5091 -0.0228 0.225 Uiso 0.50 1 calc PR A -1
H4T2 H -0.1169 0.4524 -0.0677 0.225 Uiso 0.50 1 calc PR A -1
H4T3 H -0.0482 0.5608 -0.0523 0.225 Uiso 0.50 1 calc PR A -1
C1S C 0.6068(16) 0.6951(9) 0.1958(6) 0.050(4) Uani 0.371(6) 1 d PDU B 1
H1S1 H 0.5201 0.6840 0.2102 0.076 Uiso 0.371(6) 1 calc PR B 1
H1S2 H 0.5942 0.7285 0.1663 0.076 Uiso 0.371(6) 1 calc PR B 1
H1S3 H 0.6810 0.7331 0.2201 0.076 Uiso 0.371(6) 1 calc PR B 1
C2S C 0.6448(9) 0.6031(9) 0.1815(4) 0.071(5) Uani 0.371(6) 1 d PDU B 1
O1S O 0.7306(10) 0.5761(7) 0.2105(3) 0.085(3) Uani 0.371(6) 1 d PDU B 1
O2S O 0.5787(13) 0.5616(9) 0.1380(5) 0.123(8) Uani 0.371(6) 1 d PD B 1
C3S C 0.6131(14) 0.4751(9) 0.1241(6) 0.090(5) Uani 0.371(6) 1 d PDU B 1
H3S1 H 0.5379 0.4378 0.0992 0.108 Uiso 0.371(6) 1 calc PR B 1
H3S2 H 0.6215 0.4396 0.1534 0.108 Uiso 0.371(6) 1 calc PR B 1
C4S C 0.7487(15) 0.4887(12) 0.1026(7) 0.087(5) Uani 0.371(6) 1 d PDU B 1
H4S1 H 0.7337 0.5082 0.0692 0.131 Uiso 0.371(6) 1 calc PR B 1
H4S2 H 0.7821 0.4295 0.1010 0.131 Uiso 0.371(6) 1 calc PR B 1
H4S3 H 0.8179 0.5372 0.1236 0.131 Uiso 0.371(6) 1 calc PR B 1
C1S' C 0.6427(14) 0.4755(6) 0.0838(3) 0.125(5) Uani 0.629(6) 1 d PD B 2
H1S4 H 0.6775 0.5090 0.0568 0.187 Uiso 0.629(6) 1 calc PR B 2
H3S4 H 0.5414 0.4678 0.0804 0.187 Uiso 0.629(6) 1 calc PR B 2
H2S4 H 0.6680 0.4135 0.0825 0.187 Uiso 0.629(6) 1 calc PR B 2
C2S' C 0.7060(7) 0.5306(4) 0.1325(2) 0.0643(19) Uani 0.629(6) 1 d PD B 2
O1S' O 0.8100(6) 0.5260(4) 0.1585(2) 0.0830(19) Uani 0.629(6) 1 d PD B 2
O2S' O 0.6178(7) 0.5832(5) 0.14377(18) 0.0484(14) Uani 0.629(6) 1 d PD B 2
C3S' C 0.6707(6) 0.6425(6) 0.1909(2) 0.0380(15) Uani 0.629(6) 1 d PDU B 2
H3S3 H 0.7645 0.6797 0.1896 0.046 Uiso 0.629(6) 1 calc PR B 2
H3S9 H 0.6760 0.6032 0.2187 0.046 Uiso 0.629(6) 1 calc PR B 2
C4S' C 0.5694(12) 0.7063(8) 0.1973(5) 0.065(3) Uani 0.629(6) 1 d PD B 2
H4S4 H 0.5685 0.7466 0.1702 0.097 Uiso 0.629(6) 1 calc PR B 2
H4S5 H 0.5975 0.7454 0.2290 0.097 Uiso 0.629(6) 1 calc PR B 2
H4S6 H 0.4763 0.6683 0.1968 0.097 Uiso 0.629(6) 1 calc PR B 2
N1 N 0.9920(2) 0.18754(14) 0.20865(7) 0.0172(4) Uani 1 1 d . . .
N2 N 0.9570(2) 0.03289(14) 0.18874(7) 0.0180(4) Uani 1 1 d . . .
N3 N 0.7723(2) 0.19188(14) 0.15920(7) 0.0180(4) Uani 1 1 d . . .
N4 N 0.7394(2) 0.03772(14) 0.13866(7) 0.0202(4) Uani 1 1 d . . .
N1A N 0.75530(18) 0.83145(13) 0.45699(7) 0.0127(4) Uani 1 1 d . . .
N2A N 0.74734(19) 0.69384(13) 0.41464(7) 0.0143(4) Uani 1 1 d . . .
N3A N 0.54618(18) 0.82896(13) 0.40111(7) 0.0127(4) Uani 1 1 d . . .
N4A N 0.58674(19) 0.71964(13) 0.34623(7) 0.0138(4) Uani 1 1 d . . .
O3B O 1.03874(18) 0.09327(12) 0.26967(6) 0.0228(4) Uani 1 1 d . . .
O4B O 0.55084(17) 0.10118(13) 0.15440(6) 0.0242(4) Uani 1 1 d . . .
O5B O 0.93838(19) 0.28926(13) 0.09961(7) 0.0272(4) Uani 1 1 d . . .
O6B O 1.11814(17) 0.22254(12) 0.12563(6) 0.0221(4) Uani 1 1 d . . .
O7B O 0.8878(2) 0.05912(14) 0.05797(6) 0.0278(4) Uani 1 1 d . . .
O8B O 1.05981(18) 0.00892(12) 0.10310(6) 0.0219(4) Uani 1 1 d . . .
O1B O 1.01472(17) 0.28188(13) 0.34256(6) 0.0225(4) Uani 1 1 d . . .
O2B O 0.51967(18) 0.30564(14) 0.23014(6) 0.0260(4) Uani 1 1 d . . .
O3A O 0.78979(17) 0.70501(11) 0.49992(6) 0.0185(3) Uani 1 1 d . . .
O4A O 0.35904(16) 0.72937(11) 0.35275(6) 0.0170(3) Uani 1 1 d . . .
O5A O 0.87844(17) 0.97921(11) 0.40938(6) 0.0204(4) Uani 1 1 d . . .
O6A O 0.68947(17) 0.95651(12) 0.35130(6) 0.0204(4) Uani 1 1 d . . .
O7A O 0.81280(19) 0.79156(17) 0.30170(7) 0.0360(5) Uani 1 1 d . . .
O8A O 0.95624(16) 0.77108(12) 0.36819(7) 0.0222(4) Uani 1 1 d . . .
O1A O 0.70333(17) 0.85954(13) 0.59371(6) 0.0211(4) Uani 1 1 d . . .
O2A O 0.22905(16) 0.86647(12) 0.46610(6) 0.0175(3) Uani 1 1 d . . .


_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
C11B O3B 1.214(3) . ?
C11B N1 1.369(3) . ?
C11B N2 1.379(3) . ?
C12B O4B 1.215(3) . ?
C12B N4 1.371(3) . ?
C12B N3 1.385(3) . ?
C13B N3 1.440(3) . ?
C13B N1 1.445(3) . ?
C13B C35B 1.545(3) . ?
C13B C14B 1.588(3) . ?
C14B N4 1.443(3) . ?
C14B N2 1.446(3) . ?
C14B C38B 1.547(3) . ?
C35B O5B 1.202(3) . ?
C35B O6B 1.326(3) . ?
C36B O6B 1.467(3) . ?
C36B C37B 1.483(4) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38B O7B 1.200(3) . ?
C38B O8B 1.324(3) . ?
C39B O8B 1.464(3) . ?
C39B C40B 1.494(4) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C9B N1 1.459(3) . ?
C9B C8B 1.523(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B N3 1.457(3) . ?
C10B C7B 1.512(3) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C15B N2 1.457(3) . ?
C15B C17B 1.506(3) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B N4 1.471(3) . ?
C16B C18B 1.519(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C8B C3B 1.396(3) . ?
C8B C7B 1.407(3) . ?
C3B O1B 1.370(3) . ?
C3B C4B 1.393(3) . ?
C4B C5B 1.392(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.381(3) . ?
C5B H5B 0.9500 . ?
C6B O2B 1.383(3) . ?
C6B C7B 1.401(3) . ?
C1B O1B 1.417(3) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B O2B 1.419(3) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C17B C22B 1.403(4) . ?
C17B C18B 1.406(3) . ?
C18B C19B 1.402(4) . ?
C19B C20B 1.396(4) . ?
C19B C29B 1.494(3) . ?
C20B C21B 1.388(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.383(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.500(3) . ?
C29B C34B 1.386(4) . ?
C29B C30B 1.391(4) . ?
C30B C31B 1.392(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.367(5) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.370(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.384(4) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C23B C28B 1.381(4) . ?
C23B C24B 1.395(4) . ?
C28B C27B 1.395(4) . ?
C28B H28B 0.9500 . ?
C27B C26B 1.373(4) . ?
C27B H27B 0.9500 . ?
C26B C25B 1.386(4) . ?
C26B H26B 0.9500 . ?
C25B C24B 1.392(4) . ?
C25B H25B 0.9500 . ?
C24B H24B 0.9500 . ?
C11A O3A 1.212(3) . ?
C11A N2A 1.370(3) . ?
C11A N1A 1.387(3) . ?
C12A O4A 1.217(3) . ?
C12A N3A 1.371(3) . ?
C12A N4A 1.390(3) . ?
C13A N1A 1.437(3) . ?
C13A N3A 1.442(3) . ?
C13A C35A 1.543(3) . ?
C13A C14A 1.570(3) . ?
C14A N4A 1.432(3) . ?
C14A N2A 1.438(3) . ?
C14A C38A 1.548(3) . ?
C35A O5A 1.203(3) . ?
C35A O6A 1.331(3) . ?
C36A O6A 1.461(3) . ?
C36A C37A 1.500(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A O7A 1.194(3) . ?
C38A O8A 1.318(3) . ?
C39A O8A 1.472(3) . ?
C39A C40A 1.499(4) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C9A N1A 1.459(3) . ?
C9A C8A 1.520(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A N3A 1.455(3) . ?
C10A C7A 1.520(3) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C15A N2A 1.453(3) . ?
C15A C17A 1.525(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A N4A 1.460(3) . ?
C16A C18A 1.526(3) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C8A C7A 1.400(3) . ?
C8A C3A 1.401(3) . ?
C3A O1A 1.372(3) . ?
C3A C4A 1.386(3) . ?
C4A C5A 1.390(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.382(3) . ?
C5A H5A 0.9500 . ?
C6A O2A 1.375(3) . ?
C6A C7A 1.404(3) . ?
C1A O1A 1.419(3) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A O2A 1.437(3) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C17A C22A 1.412(3) . ?
C17A C18A 1.418(3) . ?
C18A C19A 1.398(3) . ?
C19A C20A 1.398(3) . ?
C19A C29A 1.494(3) . ?
C20A C21A 1.376(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.400(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.495(3) . ?
C29A C34A 1.391(4) . ?
C29A C30A 1.401(4) . ?
C34A C33A 1.413(4) . ?
C34A H34A 0.9500 . ?
C33A C32A 1.380(5) . ?
C33A H33A 0.9500 . ?
C32A C31A 1.374(5) . ?
C32A H32A 0.9500 . ?
C31A C30A 1.386(4) . ?
C31A H31A 0.9500 . ?
C30A H30A 0.9500 . ?
C23A C28A 1.397(3) . ?
C23A C24A 1.405(3) . ?
C24A C25A 1.385(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.388(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.387(4) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C1T C2T 1.446(10) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T O1T 1.227(7) . ?
C2T O2T 1.321(7) . ?
O2T C3T 1.421(12) . ?
C3T C4T 1.511(8) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C1S C2S 1.495(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.229(8) . ?
C2S O2S 1.329(8) . ?
O2S C3S 1.403(14) . ?
C3S C4S 1.517(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C1S' C2S' 1.502(7) . ?
C1S' H1S4 0.9800 . ?
C1S' H3S4 0.9800 . ?
C1S' H2S4 0.9800 . ?
C2S' O1S' 1.194(6) . ?
C2S' O2S' 1.313(7) . ?
O2S' C3S' 1.475(8) . ?
C3S' C4S' 1.506(7) . ?
C3S' H3S3 0.9900 . ?
C3S' H3S9 0.9900 . ?
C4S' H4S4 0.9800 . ?
C4S' H4S5 0.9800 . ?
C4S' H4S6 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
O3B C11B N1 125.9(2) . . ?
O3B C11B N2 125.7(2) . . ?
N1 C11B N2 108.44(19) . . ?
O4B C12B N4 125.9(2) . . ?
O4B C12B N3 126.3(2) . . ?
N4 C12B N3 107.7(2) . . ?
N3 C13B N1 114.87(19) . . ?
N3 C13B C35B 110.53(18) . . ?
N1 C13B C35B 110.85(19) . . ?
N3 C13B C14B 103.15(18) . . ?
N1 C13B C14B 102.23(17) . . ?
C35B C13B C14B 114.88(19) . . ?
N4 C14B N2 114.02(19) . . ?
N4 C14B C38B 109.80(19) . . ?
N2 C14B C38B 114.92(19) . . ?
N4 C14B C13B 102.41(18) . . ?
N2 C14B C13B 103.37(18) . . ?
C38B C14B C13B 111.43(18) . . ?
O5B C35B O6B 125.7(2) . . ?
O5B C35B C13B 123.9(2) . . ?
O6B C35B C13B 110.46(19) . . ?
O6B C36B C37B 107.7(2) . . ?
O6B C36B H36A 110.2 . . ?
C37B C36B H36A 110.2 . . ?
O6B C36B H36B 110.2 . . ?
C37B C36B H36B 110.2 . . ?
H36A C36B H36B 108.5 . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
H37A C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
O7B C38B O8B 125.9(2) . . ?
O7B C38B C14B 120.7(2) . . ?
O8B C38B C14B 113.43(19) . . ?
O8B C39B C40B 107.9(2) . . ?
O8B C39B H39A 110.1 . . ?
C40B C39B H39A 110.1 . . ?
O8B C39B H39B 110.1 . . ?
C40B C39B H39B 110.1 . . ?
H39A C39B H39B 108.4 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
H40A C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
N1 C9B C8B 114.00(19) . . ?
N1 C9B H9B1 108.8 . . ?
C8B C9B H9B1 108.8 . . ?
N1 C9B H9B2 108.8 . . ?
C8B C9B H9B2 108.8 . . ?
H9B1 C9B H9B2 107.6 . . ?
N3 C10B C7B 113.79(19) . . ?
N3 C10B H10A 108.8 . . ?
C7B C10B H10A 108.8 . . ?
N3 C10B H10B 108.8 . . ?
C7B C10B H10B 108.8 . . ?
H10A C10B H10B 107.7 . . ?
N2 C15B C17B 109.21(19) . . ?
N2 C15B H15A 109.8 . . ?
C17B C15B H15A 109.8 . . ?
N2 C15B H15B 109.8 . . ?
C17B C15B H15B 109.8 . . ?
H15A C15B H15B 108.3 . . ?
N4 C16B C18B 112.1(2) . . ?
N4 C16B H16A 109.2 . . ?
C18B C16B H16A 109.2 . . ?
N4 C16B H16B 109.2 . . ?
C18B C16B H16B 109.2 . . ?
H16A C16B H16B 107.9 . . ?
C3B C8B C7B 120.0(2) . . ?
C3B C8B C9B 119.3(2) . . ?
C7B C8B C9B 120.7(2) . . ?
O1B C3B C4B 123.6(2) . . ?
O1B C3B C8B 116.6(2) . . ?
C4B C3B C8B 119.8(2) . . ?
C5B C4B C3B 120.0(2) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.6(2) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B O2B 122.2(2) . . ?
C5B C6B C7B 120.1(2) . . ?
O2B C6B C7B 117.6(2) . . ?
C6B C7B C8B 119.4(2) . . ?
C6B C7B C10B 119.8(2) . . ?
C8B C7B C10B 120.8(2) . . ?
O1B C1B H1B1 109.5 . . ?
O1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O2B C2B H2B1 109.5 . . ?
O2B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
O2B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C22B C17B C18B 120.6(2) . . ?
C22B C17B C15B 120.9(2) . . ?
C18B C17B C15B 118.5(2) . . ?
C19B C18B C17B 120.1(2) . . ?
C19B C18B C16B 120.9(2) . . ?
C17B C18B C16B 119.0(2) . . ?
C20B C19B C18B 118.5(2) . . ?
C20B C19B C29B 119.1(2) . . ?
C18B C19B C29B 122.4(2) . . ?
C21B C20B C19B 121.0(2) . . ?
C21B C20B H20B 119.5 . . ?
C19B C20B H20B 119.5 . . ?
C22B C21B C20B 121.2(3) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C17B 118.5(2) . . ?
C21B C22B C23B 120.7(2) . . ?
C17B C22B C23B 120.7(2) . . ?
C34B C29B C30B 118.4(2) . . ?
C34B C29B C19B 120.4(2) . . ?
C30B C29B C19B 121.2(2) . . ?
C29B C30B C31B 120.3(3) . . ?
C29B C30B H30B 119.9 . . ?
C31B C30B H30B 119.9 . . ?
C32B C31B C30B 120.6(3) . . ?
C32B C31B H31B 119.7 . . ?
C30B C31B H31B 119.7 . . ?
C31B C32B C33B 119.5(3) . . ?
C31B C32B H32B 120.2 . . ?
C33B C32B H32B 120.2 . . ?
C32B C33B C34B 120.7(3) . . ?
C32B C33B H33B 119.6 . . ?
C34B C33B H33B 119.6 . . ?
C33B C34B C29B 120.5(3) . . ?
C33B C34B H34B 119.7 . . ?
C29B C34B H34B 119.7 . . ?
C28B C23B C24B 118.7(2) . . ?
C28B C23B C22B 120.9(2) . . ?
C24B C23B C22B 120.4(2) . . ?
C23B C28B C27B 120.6(3) . . ?
C23B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C26B C27B C28B 120.4(2) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C27B C26B C25B 119.8(3) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C26B C25B C24B 119.9(3) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B C23B 120.6(2) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
O3A C11A N2A 126.7(2) . . ?
O3A C11A N1A 125.9(2) . . ?
N2A C11A N1A 107.35(18) . . ?
O4A C12A N3A 127.4(2) . . ?
O4A C12A N4A 124.9(2) . . ?
N3A C12A N4A 107.75(18) . . ?
N1A C13A N3A 113.77(17) . . ?
N1A C13A C35A 110.77(18) . . ?
N3A C13A C35A 113.09(17) . . ?
N1A C13A C14A 103.36(16) . . ?
N3A C13A C14A 101.90(17) . . ?
C35A C13A C14A 113.29(17) . . ?
N4A C14A N2A 113.78(18) . . ?
N4A C14A C38A 110.09(17) . . ?
N2A C14A C38A 114.05(17) . . ?
N4A C14A C13A 103.20(16) . . ?
N2A C14A C13A 101.25(17) . . ?
C38A C14A C13A 113.75(17) . . ?
O5A C35A O6A 125.8(2) . . ?
O5A C35A C13A 123.8(2) . . ?
O6A C35A C13A 110.40(18) . . ?
O6A C36A C37A 106.61(19) . . ?
O6A C36A H36C 110.4 . . ?
C37A C36A H36C 110.4 . . ?
O6A C36A H36D 110.4 . . ?
C37A C36A H36D 110.4 . . ?
H36C C36A H36D 108.6 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O7A C38A O8A 126.4(2) . . ?
O7A C38A C14A 122.9(2) . . ?
O8A C38A C14A 110.72(18) . . ?
O8A C39A C40A 111.5(2) . . ?
O8A C39A H39C 109.3 . . ?
C40A C39A H39C 109.3 . . ?
O8A C39A H39D 109.3 . . ?
C40A C39A H39D 109.3 . . ?
H39C C39A H39D 108.0 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N1A C9A C8A 115.43(18) . . ?
N1A C9A H9A1 108.4 . . ?
C8A C9A H9A1 108.4 . . ?
N1A C9A H9A2 108.4 . . ?
C8A C9A H9A2 108.4 . . ?
H9A1 C9A H9A2 107.5 . . ?
N3A C10A C7A 114.14(17) . . ?
N3A C10A H10C 108.7 . . ?
C7A C10A H10C 108.7 . . ?
N3A C10A H10D 108.7 . . ?
C7A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
N2A C15A C17A 114.53(18) . . ?
N2A C15A H15C 108.6 . . ?
C17A C15A H15C 108.6 . . ?
N2A C15A H15D 108.6 . . ?
C17A C15A H15D 108.6 . . ?
H15C C15A H15D 107.6 . . ?
N4A C16A C18A 115.74(18) . . ?
N4A C16A H16C 108.3 . . ?
C18A C16A H16C 108.3 . . ?
N4A C16A H16D 108.3 . . ?
C18A C16A H16D 108.3 . . ?
H16C C16A H16D 107.4 . . ?
C7A C8A C3A 119.6(2) . . ?
C7A C8A C9A 122.12(19) . . ?
C3A C8A C9A 118.18(19) . . ?
O1A C3A C4A 123.9(2) . . ?
O1A C3A C8A 115.86(19) . . ?
C4A C3A C8A 120.2(2) . . ?
C3A C4A C5A 120.3(2) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 120.0(2) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
O2A C6A C5A 123.5(2) . . ?
O2A C6A C7A 115.97(19) . . ?
C5A C6A C7A 120.5(2) . . ?
C8A C7A C6A 119.4(2) . . ?
C8A C7A C10A 122.26(19) . . ?
C6A C7A C10A 118.35(19) . . ?
O1A C1A H1A1 109.5 . . ?
O1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O2A C2A H2A1 109.5 . . ?
O2A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
O2A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C22A C17A C18A 119.5(2) . . ?
C22A C17A C15A 120.5(2) . . ?
C18A C17A C15A 120.00(19) . . ?
C19A C18A C17A 120.7(2) . . ?
C19A C18A C16A 118.5(2) . . ?
C17A C18A C16A 120.8(2) . . ?
C20A C19A C18A 118.6(2) . . ?
C20A C19A C29A 118.1(2) . . ?
C18A C19A C29A 123.2(2) . . ?
C21A C20A C19A 121.1(2) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A H20A 119.4 . . ?
C20A C21A C22A 121.4(2) . . ?
C20A C21A H21A 119.3 . . ?
C22A C21A H21A 119.3 . . ?
C21A C22A C17A 118.5(2) . . ?
C21A C22A C23A 117.2(2) . . ?
C17A C22A C23A 124.3(2) . . ?
C34A C29A C30A 118.7(2) . . ?
C34A C29A C19A 120.6(2) . . ?
C30A C29A C19A 120.7(2) . . ?
C29A C34A C33A 119.5(3) . . ?
C29A C34A H34A 120.2 . . ?
C33A C34A H34A 120.2 . . ?
C32A C33A C34A 120.7(3) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A H33A 119.6 . . ?
C31A C32A C33A 119.6(3) . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A H32A 120.2 . . ?
C32A C31A C30A 120.5(3) . . ?
C32A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C31A C30A C29A 120.9(3) . . ?
C31A C30A H30A 119.6 . . ?
C29A C30A H30A 119.6 . . ?
C28A C23A C24A 118.0(2) . . ?
C28A C23A C22A 119.0(2) . . ?
C24A C23A C22A 123.0(2) . . ?
C25A C24A C23A 121.3(2) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C26A 119.8(2) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A C27A 119.8(2) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C28A C27A C26A 120.4(2) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C27A C28A C23A 120.7(2) . . ?
C27A C28A H28A 119.6 . . ?
C23A C28A H28A 119.6 . . ?
O1T C2T O2T 119.4(9) . . ?
O1T C2T C1T 125.5(8) . . ?
O2T C2T C1T 114.9(8) . . ?
C2T O2T C3T 118.7(10) . . ?
O2T C3T C4T 112.4(9) . . ?
O2T C3T H3T1 109.1 . . ?
C4T C3T H3T1 109.1 . . ?
O2T C3T H3T2 109.1 . . ?
C4T C3T H3T2 109.1 . . ?
H3T1 C3T H3T2 107.8 . . ?
O1S C2S O2S 128.9(12) . . ?
O1S C2S C1S 117.7(11) . . ?
O2S C2S C1S 113.4(9) . . ?
C2S O2S C3S 114.1(13) . . ?
O2S C3S C4S 111.2(10) . . ?
O2S C3S H3S1 109.4 . . ?
C4S C3S H3S1 109.4 . . ?
O2S C3S H3S2 109.4 . . ?
C4S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 108.0 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H3S4 109.5 . . ?
H1S4 C1S' H3S4 109.5 . . ?
C2S' C1S' H2S4 109.5 . . ?
H1S4 C1S' H2S4 109.5 . . ?
H3S4 C1S' H2S4 109.5 . . ?
O1S' C2S' O2S' 124.8(6) . . ?
O1S' C2S' C1S' 129.1(8) . . ?
O2S' C2S' C1S' 106.0(7) . . ?
C2S' O2S' C3S' 110.9(6) . . ?
O2S' C3S' C4S' 106.2(7) . . ?
O2S' C3S' H3S3 110.5 . . ?
C4S' C3S' H3S3 110.5 . . ?
O2S' C3S' H3S9 110.5 . . ?
C4S' C3S' H3S9 110.5 . . ?
H3S3 C3S' H3S9 108.7 . . ?
C3S' C4S' H4S4 109.5 . . ?
C3S' C4S' H4S5 109.5 . . ?
H4S4 C4S' H4S5 109.5 . . ?
C3S' C4S' H4S6 109.5 . . ?
H4S4 C4S' H4S6 109.5 . . ?
H4S5 C4S' H4S6 109.5 . . ?
C11B N1 C13B 112.54(19) . . ?
C11B N1 C9B 121.39(19) . . ?
C13B N1 C9B 121.17(18) . . ?
C11B N2 C14B 111.49(19) . . ?
C11B N2 C15B 117.34(19) . . ?
C14B N2 C15B 119.27(19) . . ?
C12B N3 C13B 112.44(19) . . ?
C12B N3 C10B 121.92(19) . . ?
C13B N3 C10B 122.47(19) . . ?
C12B N4 C14B 113.2(2) . . ?
C12B N4 C16B 120.7(2) . . ?
C14B N4 C16B 124.1(2) . . ?
C11A N1A C13A 110.61(17) . . ?
C11A N1A C9A 121.46(18) . . ?
C13A N1A C9A 120.18(17) . . ?
C11A N2A C14A 113.64(18) . . ?
C11A N2A C15A 123.16(18) . . ?
C14A N2A C15A 123.18(18) . . ?
C12A N3A C13A 112.79(17) . . ?
C12A N3A C10A 125.00(18) . . ?
C13A N3A C10A 122.15(18) . . ?
C12A N4A C14A 110.90(17) . . ?
C12A N4A C16A 121.62(18) . . ?
C14A N4A C16A 119.01(17) . . ?
C35B O6B C36B 116.19(19) . . ?
C38B O8B C39B 115.09(19) . . ?
C3B O1B C1B 118.98(19) . . ?
C6B O2B C2B 115.57(19) . . ?
C35A O6A C36A 115.24(18) . . ?
C38A O8A C39A 116.18(19) . . ?
C3A O1A C1A 117.45(18) . . ?
C6A O2A C2A 117.28(17) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 1032707'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 N4 O9'
_chemical_formula_weight         746.80

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)/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                   13.3706(17)
_cell_length_b                   24.587(3)
_cell_length_c                   13.4860(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.750(2)
_cell_angle_gamma                90.00
_cell_volume                     3923.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5016
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.264
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9867
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26425
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6819
_reflns_number_gt                4428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1385P)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         6819
_refine_ls_number_parameters     603
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7688(3) 0.53005(17) 0.4897(3) 0.0747(10) Uani 1 1 d . . .
H1A H 0.8185 0.5395 0.5662 0.112 Uiso 1 1 calc R . .
H1B H 0.8076 0.5347 0.4456 0.112 Uiso 1 1 calc R . .
H1C H 0.7457 0.4928 0.4859 0.112 Uiso 1 1 calc R . .
C2 C 0.4301(3) 0.55342(17) 0.7571(3) 0.0731(10) Uani 1 1 d . . .
H2A H 0.4253 0.5160 0.7348 0.110 Uiso 1 1 calc R . .
H2B H 0.3724 0.5610 0.7786 0.110 Uiso 1 1 calc R . .
H2C H 0.5030 0.5602 0.8195 0.110 Uiso 1 1 calc R . .
C3 C 0.6098(2) 0.56581(12) 0.5045(2) 0.0471(7) Uani 1 1 d . . .
C4 C 0.6284(3) 0.53286(12) 0.5935(2) 0.0532(7) Uani 1 1 d . . .
H4 H 0.6846 0.5065 0.6169 0.064 Uiso 1 1 calc R . .
C5 C 0.5639(3) 0.53864(12) 0.6487(2) 0.0532(7) Uani 1 1 d . . .
H5 H 0.5767 0.5161 0.7087 0.064 Uiso 1 1 calc R . .
C6 C 0.4803(2) 0.57806(12) 0.6145(2) 0.0472(7) Uani 1 1 d . . .
C7 C 0.4588(2) 0.61116(11) 0.5231(2) 0.0431(6) Uani 1 1 d . . .
C8 C 0.5228(2) 0.60475(11) 0.4660(2) 0.0432(6) Uani 1 1 d . . .
C9 C 0.5011(2) 0.63860(12) 0.3641(2) 0.0481(7) Uani 1 1 d . C .
H9A H 0.5199 0.6762 0.3871 0.058 Uiso 1 1 calc R . .
H9B H 0.5509 0.6262 0.3346 0.058 Uiso 1 1 calc R . .
C10 C 0.3701(2) 0.65538(11) 0.4902(2) 0.0467(6) Uani 1 1 d . C .
H10A H 0.3372 0.6538 0.5408 0.056 Uiso 1 1 calc R . .
H10B H 0.4074 0.6903 0.5010 0.056 Uiso 1 1 calc R . .
C11 C 0.3462(2) 0.60111(10) 0.1864(2) 0.0398(6) Uani 1 1 d . A .
C12 C 0.1910(2) 0.61720(11) 0.3458(2) 0.0448(6) Uani 1 1 d . A .
C13 C 0.2964(2) 0.66677(10) 0.2804(2) 0.0411(6) Uani 1 1 d . A .
C14 C 0.1874(2) 0.64426(10) 0.1780(2) 0.0378(6) Uani 1 1 d . A .
C15 C 0.1660(2) 0.57304(12) 0.0293(2) 0.0487(7) Uani 1 1 d . A .
H15A H 0.1856 0.5356 0.0535 0.058 Uiso 1 1 calc R . .
H15B H 0.1869 0.5799 -0.0295 0.058 Uiso 1 1 calc R . .
C16 C 0.0626(2) 0.56778(11) 0.1751(2) 0.0456(6) Uani 1 1 d . A .
H16A H 0.0158 0.5581 0.2099 0.055 Uiso 1 1 calc R . .
H16B H 0.1122 0.5374 0.1839 0.055 Uiso 1 1 calc R . .
C17 C 0.0389(2) 0.57976(10) -0.0191(2) 0.0419(6) Uani 1 1 d . . .
C18 C -0.0115(2) 0.57874(11) 0.0524(2) 0.0431(6) Uani 1 1 d . . .
C19 C -0.1286(2) 0.58660(11) 0.0089(2) 0.0454(6) Uani 1 1 d . . .
C20 C -0.1923(3) 0.59440(13) -0.1053(3) 0.0546(7) Uani 1 1 d . . .
H20 H -0.2700 0.5993 -0.1352 0.066 Uiso 1 1 calc R . .
C21 C -0.1442(3) 0.59511(13) -0.1758(2) 0.0544(7) Uani 1 1 d . . .
H21 H -0.1898 0.6006 -0.2521 0.065 Uiso 1 1 calc R . .
C22 C -0.0282(2) 0.58783(11) -0.1351(2) 0.0453(6) Uani 1 1 d . . .
C23 C 0.0151(3) 0.58809(12) -0.2189(2) 0.0508(7) Uani 1 1 d . . .
C24 C -0.0181(4) 0.62876(16) -0.2995(3) 0.0779(11) Uani 1 1 d . . .
H24 H -0.0634 0.6571 -0.2978 0.094 Uiso 1 1 calc R . .
C25 C 0.0153(5) 0.6274(2) -0.3814(4) 0.1041(15) Uani 1 1 d . . .
H25 H -0.0072 0.6552 -0.4342 0.125 Uiso 1 1 calc R . .
C26 C 0.0808(4) 0.5862(2) -0.3871(4) 0.1006(16) Uani 1 1 d . . .
H26 H 0.1030 0.5857 -0.4429 0.121 Uiso 1 1 calc R . .
C27 C 0.1131(3) 0.54547(18) -0.3085(3) 0.0792(11) Uani 1 1 d . . .
H27 H 0.1574 0.5170 -0.3116 0.095 Uiso 1 1 calc R . .
C28 C 0.0812(3) 0.54623(13) -0.2258(3) 0.0576(8) Uani 1 1 d . . .
H28 H 0.1041 0.5183 -0.1733 0.069 Uiso 1 1 calc R . .
C29 C -0.1885(2) 0.58735(12) 0.0786(3) 0.0517(7) Uani 1 1 d . . .
C30 C -0.1516(3) 0.61860(16) 0.1740(3) 0.0692(9) Uani 1 1 d . . .
H30 H -0.0861 0.6392 0.1982 0.083 Uiso 1 1 calc R . .
C31 C -0.2120(4) 0.6194(2) 0.2341(4) 0.0962(14) Uani 1 1 d . . .
H31 H -0.1862 0.6399 0.2993 0.115 Uiso 1 1 calc R . .
C32 C -0.3101(4) 0.5897(2) 0.1976(4) 0.0927(14) Uani 1 1 d . . .
H32 H -0.3513 0.5911 0.2372 0.111 Uiso 1 1 calc R . .
C33 C -0.3475(3) 0.55815(18) 0.1032(4) 0.0781(11) Uani 1 1 d . . .
H33 H -0.4133 0.5378 0.0793 0.094 Uiso 1 1 calc R . .
C34 C -0.2870(3) 0.55677(14) 0.0442(3) 0.0611(8) Uani 1 1 d . . .
H34 H -0.3121 0.5352 -0.0195 0.073 Uiso 1 1 calc R . .
C35 C 0.3172(3) 0.72794(12) 0.2730(3) 0.0547(7) Uani 1 1 d D . .
C38 C 0.1124(2) 0.69031(12) 0.1034(2) 0.0503(7) Uani 1 1 d D . .
O7 O 0.0404(11) 0.7082(5) 0.1254(14) 0.084(4) Uani 0.552(17) 1 d PD A 1
O8 O 0.1488(9) 0.7059(4) 0.0300(8) 0.069(2) Uani 0.552(17) 1 d PD A 1
C39 C 0.1135(12) 0.7577(5) -0.0293(11) 0.097(4) Uani 0.552(17) 1 d PD A 1
H39A H 0.1134 0.7852 0.0222 0.116 Uiso 0.552(17) 1 calc PR A 1
H39B H 0.1683 0.7686 -0.0537 0.116 Uiso 0.552(17) 1 calc PR A 1
C40 C 0.0054(15) 0.7557(6) -0.1232(10) 0.135(6) Uani 0.552(17) 1 d PD A 1
H40A H 0.0102 0.7375 -0.1838 0.203 Uiso 0.552(17) 1 calc PR A 1
H40B H -0.0221 0.7921 -0.1457 0.203 Uiso 0.552(17) 1 calc PR A 1
H40C H -0.0455 0.7363 -0.1041 0.203 Uiso 0.552(17) 1 calc PR A 1
O7' O 0.0634(14) 0.7235(5) 0.1304(13) 0.061(3) Uani 0.448(17) 1 d PD A 2
O8' O 0.1047(10) 0.6928(3) 0.0048(6) 0.059(2) Uani 0.448(17) 1 d PD A 2
C39' C 0.0306(13) 0.7353(4) -0.0649(10) 0.086(4) Uani 0.448(17) 1 d PD A 2
H39C H -0.0181 0.7201 -0.1382 0.103 Uiso 0.448(17) 1 calc PR A 2
H39D H -0.0173 0.7469 -0.0326 0.103 Uiso 0.448(17) 1 calc PR A 2
C40' C 0.0844(18) 0.7807(7) -0.0788(18) 0.118(6) Uani 0.448(17) 1 d PD A 2
H40D H 0.1475 0.7902 -0.0083 0.178 Uiso 0.448(17) 1 calc PR A 2
H40E H 0.0323 0.8106 -0.1050 0.178 Uiso 0.448(17) 1 calc PR A 2
H40F H 0.1106 0.7729 -0.1325 0.178 Uiso 0.448(17) 1 calc PR A 2
C41 C 0.7618(14) 0.7581(7) 0.0417(15) 0.171(6) Uani 0.50 1 d PD B -1
H41A H 0.7512 0.7259 -0.0022 0.256 Uiso 0.50 1 d PR B -1
H41B H 0.8379 0.7592 0.1013 0.256 Uiso 0.50 1 d PR B -1
H41C H 0.7478 0.7896 -0.0050 0.256 Uiso 0.50 1 d PR B -1
C42 C 0.6806(17) 0.7562(7) 0.0923(16) 0.170(7) Uani 0.50 1 d PD B -1
C43 C 0.6210(14) 0.7690(9) 0.2363(13) 0.181(7) Uani 0.50 1 d PD B -1
H43A H 0.5640 0.7411 0.2004 0.217 Uiso 0.50 1 d PR B -1
H43B H 0.5839 0.8042 0.2192 0.217 Uiso 0.50 1 d PR B -1
C44 C 0.6836(11) 0.7597(5) 0.3643(12) 0.159(6) Uani 0.50 1 d PD B -1
H44A H 0.6956 0.7214 0.3798 0.239 Uiso 0.50 1 d PR B -1
H44B H 0.6382 0.7738 0.3964 0.239 Uiso 0.50 1 d PR B -1
H44C H 0.7551 0.7781 0.3962 0.239 Uiso 0.50 1 d PR B -1
O11 O 0.5808(18) 0.7472(11) 0.0135(19) 0.316(11) Uani 0.50 1 d PD B -1
O12 O 0.7060(17) 0.7682(11) 0.1973(16) 0.316(11) Uani 0.50 1 d PD B -1
N1 N 0.38485(18) 0.63609(9) 0.27506(18) 0.0436(5) Uani 1 1 d . . .
N2 N 0.23191(18) 0.60891(8) 0.12362(18) 0.0397(5) Uani 1 1 d . . .
N3 N 0.27898(18) 0.65284(9) 0.37551(18) 0.0407(5) Uani 1 1 d . . .
N4 N 0.13040(19) 0.61578(10) 0.23104(19) 0.0474(6) Uani 1 1 d . . .
O1 O 0.67237(18) 0.56415(10) 0.44745(19) 0.0652(6) Uani 1 1 d . . .
O2 O 0.4149(2) 0.58728(9) 0.66687(18) 0.0639(6) Uani 1 1 d . . .
O3 O 0.40283(17) 0.56880(8) 0.16533(17) 0.0521(5) Uani 1 1 d . . .
O4 O 0.16813(19) 0.59194(9) 0.40990(17) 0.0611(6) Uani 1 1 d . . .
C36 C 0.290(2) 0.8154(4) 0.3246(16) 0.118(5) Uani 0.64(4) 1 d PD C 1
H36A H 0.2156 0.8319 0.2835 0.141 Uiso 0.64(4) 1 calc PR C 1
H36B H 0.3327 0.8237 0.2852 0.141 Uiso 0.64(4) 1 calc PR C 1
C37 C 0.347(2) 0.8385(7) 0.4368(19) 0.107(6) Uani 0.64(4) 1 d PD C 1
H37A H 0.3068 0.8284 0.4776 0.160 Uiso 0.64(4) 1 calc PR C 1
H37B H 0.3480 0.8774 0.4318 0.160 Uiso 0.64(4) 1 calc PR C 1
H37C H 0.4226 0.8250 0.4750 0.160 Uiso 0.64(4) 1 calc PR C 1
O5 O 0.369(2) 0.7460(6) 0.227(2) 0.113(5) Uani 0.64(4) 1 d PD C 1
O6 O 0.277(2) 0.7569(4) 0.3277(14) 0.087(4) Uani 0.64(4) 1 d PD C 1
C37' C 0.388(4) 0.8345(13) 0.467(2) 0.107(10) Uani 0.36(4) 1 d PD C 2
H37D H 0.3425 0.8205 0.4992 0.160 Uiso 0.36(4) 1 calc PR C 2
H37E H 0.3886 0.8735 0.4703 0.160 Uiso 0.36(4) 1 calc PR C 2
H37F H 0.4642 0.8212 0.5095 0.160 Uiso 0.36(4) 1 calc PR C 2
C36' C 0.341(2) 0.8163(5) 0.3481(15) 0.056(5) Uani 0.36(4) 1 d PD C 2
H36C H 0.2726 0.8362 0.3009 0.067 Uiso 0.36(4) 1 calc PR C 2
H36D H 0.3955 0.8222 0.3205 0.067 Uiso 0.36(4) 1 calc PR C 2
O5' O 0.3290(18) 0.7430(8) 0.1921(10) 0.063(4) Uani 0.36(4) 1 d PD C 2
O6' O 0.3172(17) 0.7591(5) 0.3483(11) 0.047(4) Uani 0.36(4) 1 d PD C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.416(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.409(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.372(4) . ?
C3 O1 1.376(4) . ?
C3 C8 1.407(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 O2 1.374(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.400(4) . ?
C7 C10 1.515(4) . ?
C8 C9 1.515(4) . ?
C9 N1 1.457(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.458(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.219(3) . ?
C11 N1 1.365(4) . ?
C11 N2 1.372(3) . ?
C12 O4 1.213(3) . ?
C12 N3 1.369(4) . ?
C12 N4 1.374(4) . ?
C13 N1 1.433(3) . ?
C13 N3 1.447(3) . ?
C13 C35 1.541(4) . ?
C13 C14 1.569(4) . ?
C14 N2 1.433(3) . ?
C14 N4 1.446(3) . ?
C14 C38 1.537(4) . ?
C15 N2 1.459(4) . ?
C15 C17 1.519(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.465(4) . ?
C16 C18 1.505(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.409(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.383(4) . ?
C19 C29 1.493(4) . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.490(4) . ?
C23 C28 1.387(4) . ?
C23 C24 1.388(5) . ?
C24 C25 1.372(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.378(5) . ?
C29 C34 1.395(4) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.371(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O5 1.203(7) . ?
C35 O5' 1.229(9) . ?
C35 O6' 1.272(8) . ?
C35 O6 1.308(8) . ?
C38 O7' 1.204(8) . ?
C38 O7 1.214(8) . ?
C38 O8' 1.287(8) . ?
C38 O8 1.346(7) . ?
O8 C39 1.461(8) . ?
C39 C40 1.41(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O8' C39' 1.445(9) . ?
C39' C40' 1.39(2) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41 C42 1.528(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O11 1.280(9) . ?
C42 O12 1.327(9) . ?
C43 O12 1.457(10) . ?
C43 C44 1.545(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C36 O6 1.451(8) . ?
C36 C37 1.456(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37' C36' 1.498(10) . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C36' O6' 1.444(9) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 O1 124.2(3) . . ?
C4 C3 C8 120.4(3) . . ?
O1 C3 C8 115.3(2) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C6 C5 123.5(3) . . ?
O2 C6 C7 116.1(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 C10 119.3(2) . . ?
C8 C7 C10 121.0(2) . . ?
C7 C8 C3 119.1(2) . . ?
C7 C8 C9 122.0(2) . . ?
C3 C8 C9 119.0(2) . . ?
N1 C9 C8 113.8(2) . . ?
N1 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C7 115.7(2) . . ?
N3 C10 H10A 108.4 . . ?
C7 C10 H10A 108.4 . . ?
N3 C10 H10B 108.4 . . ?
C7 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
O3 C11 N1 126.3(2) . . ?
O3 C11 N2 125.6(2) . . ?
N1 C11 N2 108.1(2) . . ?
O4 C12 N3 125.9(3) . . ?
O4 C12 N4 125.3(3) . . ?
N3 C12 N4 108.8(2) . . ?
N1 C13 N3 113.4(2) . . ?
N1 C13 C35 109.4(2) . . ?
N3 C13 C35 113.4(2) . . ?
N1 C13 C14 102.7(2) . . ?
N3 C13 C14 103.31(19) . . ?
C35 C13 C14 114.1(2) . . ?
N2 C14 N4 113.6(2) . . ?
N2 C14 C38 114.3(2) . . ?
N4 C14 C38 110.3(2) . . ?
N2 C14 C13 103.18(19) . . ?
N4 C14 C13 102.86(19) . . ?
C38 C14 C13 111.8(2) . . ?
N2 C15 C17 114.2(2) . . ?
N2 C15 H15A 108.7 . . ?
C17 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
C17 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N4 C16 C18 110.8(2) . . ?
N4 C16 H16A 109.5 . . ?
C18 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 120.1(2) . . ?
C22 C17 C15 119.9(2) . . ?
C18 C17 C15 120.0(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 C16 121.2(2) . . ?
C17 C18 C16 118.4(2) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C29 117.8(2) . . ?
C18 C19 C29 124.0(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.1(2) . . ?
C21 C22 C23 117.0(3) . . ?
C17 C22 C23 124.9(3) . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C22 122.1(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 118.8(3) . . ?
C30 C29 C19 122.1(3) . . ?
C34 C29 C19 119.0(3) . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
O5 C35 O5' 25.0(12) . . ?
O5 C35 O6' 113.6(9) . . ?
O5' C35 O6' 125.1(11) . . ?
O5 C35 O6 124.9(9) . . ?
O5' C35 O6 126.3(12) . . ?
O6' C35 O6 21.3(9) . . ?
O5 C35 C13 123.9(8) . . ?
O5' C35 C13 117.0(9) . . ?
O6' C35 C13 117.9(6) . . ?
O6 C35 C13 111.1(6) . . ?
O7' C38 O7 22.4(11) . . ?
O7' C38 O8' 119.2(9) . . ?
O7 C38 O8' 123.0(10) . . ?
O7' C38 O8 117.7(8) . . ?
O7 C38 O8 132.6(8) . . ?
O8' C38 O8 26.9(4) . . ?
O7' C38 C14 125.6(8) . . ?
O7 C38 C14 117.2(8) . . ?
O8' C38 C14 115.2(5) . . ?
O8 C38 C14 110.0(4) . . ?
C38 O8 C39 121.0(7) . . ?
C40 C39 O8 113.3(14) . . ?
C40 C39 H39A 108.9 . . ?
O8 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
O8 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C38 O8' C39' 114.0(9) . . ?
C40' C39' O8' 115.3(15) . . ?
C40' C39' H39C 108.5 . . ?
O8' C39' H39C 108.5 . . ?
C40' C39' H39D 108.5 . . ?
O8' C39' H39D 108.5 . . ?
H39C C39' H39D 107.5 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 110.9 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 O12 125.1(14) . . ?
O11 C42 C41 108.5(12) . . ?
O12 C42 C41 126.0(15) . . ?
O12 C43 C44 107.1(11) . . ?
O12 C43 H43A 112.0 . . ?
C44 C43 H43A 110.1 . . ?
O12 C43 H43B 108.9 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.8 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 O12 C43 122.2(14) . . ?
C11 N1 C13 113.0(2) . . ?
C11 N1 C9 124.9(2) . . ?
C13 N1 C9 121.7(2) . . ?
C11 N2 C14 112.2(2) . . ?
C11 N2 C15 120.0(2) . . ?
C14 N2 C15 125.9(2) . . ?
C12 N3 C13 111.3(2) . . ?
C12 N3 C10 121.2(2) . . ?
C13 N3 C10 122.0(2) . . ?
C12 N4 C14 112.0(2) . . ?
C12 N4 C16 120.0(2) . . ?
C14 N4 C16 118.6(2) . . ?
C3 O1 C1 118.0(3) . . ?
C6 O2 C2 118.4(3) . . ?
O6 C36 C37 111.6(10) . . ?
O6 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
O6 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C35 O6 C36 116.1(10) . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O6' C36' C37' 105.8(13) . . ?
O6' C36' H36C 110.6 . . ?
C37' C36' H36C 110.6 . . ?
O6' C36' H36D 110.6 . . ?
C37' C36' H36D 110.6 . . ?
H36C C36' H36D 108.7 . . ?
C35 O6' C36' 120.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 177.6(3) . . . . ?
C8 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 O2 -178.2(3) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
O2 C6 C7 C8 179.3(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
O2 C6 C7 C10 2.1(4) . . . . ?
C5 C6 C7 C10 -177.7(3) . . . . ?
C6 C7 C8 C3 -1.8(4) . . . . ?
C10 C7 C8 C3 175.4(2) . . . . ?
C6 C7 C8 C9 178.4(2) . . . . ?
C10 C7 C8 C9 -4.5(4) . . . . ?
C4 C3 C8 C7 3.0(4) . . . . ?
O1 C3 C8 C7 -176.7(2) . . . . ?
C4 C3 C8 C9 -177.1(3) . . . . ?
O1 C3 C8 C9 3.2(4) . . . . ?
C7 C8 C9 N1 -54.9(3) . . . . ?
C3 C8 C9 N1 125.2(3) . . . . ?
C6 C7 C10 N3 -123.0(3) . . . . ?
C8 C7 C10 N3 59.8(3) . . . . ?
N1 C13 C14 N2 -6.2(2) . . . . ?
N3 C13 C14 N2 -124.3(2) . . . . ?
C35 C13 C14 N2 112.1(2) . . . . ?
N1 C13 C14 N4 112.2(2) . . . . ?
N3 C13 C14 N4 -6.0(2) . . . . ?
C35 C13 C14 N4 -129.6(2) . . . . ?
N1 C13 C14 C38 -129.5(2) . . . . ?
N3 C13 C14 C38 112.4(2) . . . . ?
C35 C13 C14 C38 -11.2(3) . . . . ?
N2 C15 C17 C22 128.5(3) . . . . ?
N2 C15 C17 C18 -50.5(3) . . . . ?
C22 C17 C18 C19 -1.0(4) . . . . ?
C15 C17 C18 C19 178.0(2) . . . . ?
C22 C17 C18 C16 177.6(2) . . . . ?
C15 C17 C18 C16 -3.4(4) . . . . ?
N4 C16 C18 C19 -106.2(3) . . . . ?
N4 C16 C18 C17 75.2(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C16 C18 C19 C20 -177.5(3) . . . . ?
C17 C18 C19 C29 -178.6(2) . . . . ?
C16 C18 C19 C29 2.8(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C29 C19 C20 C21 179.1(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C20 C21 C22 C23 178.7(3) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C15 C17 C22 C21 -178.5(3) . . . . ?
C18 C17 C22 C23 -178.2(2) . . . . ?
C15 C17 C22 C23 2.8(4) . . . . ?
C21 C22 C23 C28 -127.0(3) . . . . ?
C17 C22 C23 C28 51.7(4) . . . . ?
C21 C22 C23 C24 47.7(4) . . . . ?
C17 C22 C23 C24 -133.6(3) . . . . ?
C28 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 C25 -175.7(4) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C22 C23 C28 C27 175.3(3) . . . . ?
C20 C19 C29 C30 -130.0(3) . . . . ?
C18 C19 C29 C30 49.6(4) . . . . ?
C20 C19 C29 C34 47.9(4) . . . . ?
C18 C19 C29 C34 -132.4(3) . . . . ?
C34 C29 C30 C31 0.0(5) . . . . ?
C19 C29 C30 C31 177.9(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C30 C31 C32 C33 1.7(7) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
C19 C29 C34 C33 -177.1(3) . . . . ?
N1 C13 C35 O5 26.6(18) . . . . ?
N3 C13 C35 O5 154.3(18) . . . . ?
C14 C13 C35 O5 -87.8(18) . . . . ?
N1 C13 C35 O5' 54.6(12) . . . . ?
N3 C13 C35 O5' -177.7(12) . . . . ?
C14 C13 C35 O5' -59.8(12) . . . . ?
N1 C13 C35 O6' -127.6(11) . . . . ?
N3 C13 C35 O6' 0.1(11) . . . . ?
C14 C13 C35 O6' 118.0(11) . . . . ?
N1 C13 C35 O6 -149.9(11) . . . . ?
N3 C13 C35 O6 -22.2(11) . . . . ?
C14 C13 C35 O6 95.7(11) . . . . ?
N2 C14 C38 O7' 177.4(10) . . . . ?
N4 C14 C38 O7' 48.0(10) . . . . ?
C13 C14 C38 O7' -65.9(10) . . . . ?
N2 C14 C38 O7 153.0(9) . . . . ?
N4 C14 C38 O7 23.6(9) . . . . ?
C13 C14 C38 O7 -90.3(9) . . . . ?
N2 C14 C38 O8' -3.7(6) . . . . ?
N4 C14 C38 O8' -133.1(6) . . . . ?
C13 C14 C38 O8' 113.0(6) . . . . ?
N2 C14 C38 O8 -32.4(7) . . . . ?
N4 C14 C38 O8 -161.8(6) . . . . ?
C13 C14 C38 O8 84.4(6) . . . . ?
O7' C38 O8 C39 -10.3(14) . . . . ?
O7 C38 O8 C39 10.3(16) . . . . ?
O8' C38 O8 C39 90.2(18) . . . . ?
C14 C38 O8 C39 -163.2(9) . . . . ?
C38 O8 C39 C40 -81.0(14) . . . . ?
O7' C38 O8' C39' -3.1(13) . . . . ?
O7 C38 O8' C39' 22.7(12) . . . . ?
O8 C38 O8' C39' -97.4(18) . . . . ?
C14 C38 O8' C39' 177.9(7) . . . . ?
C38 O8' C39' C40' 104.5(14) . . . . ?
O11 C42 O12 C43 4(4) . . . . ?
C41 C42 O12 C43 175.5(18) . . . . ?
C44 C43 O12 C42 156(2) . . . . ?
O3 C11 N1 C13 -176.6(2) . . . . ?
N2 C11 N1 C13 4.0(3) . . . . ?
O3 C11 N1 C9 -3.6(4) . . . . ?
N2 C11 N1 C9 177.1(2) . . . . ?
N3 C13 N1 C11 112.3(2) . . . . ?
C35 C13 N1 C11 -120.0(2) . . . . ?
C14 C13 N1 C11 1.5(3) . . . . ?
N3 C13 N1 C9 -61.0(3) . . . . ?
C35 C13 N1 C9 66.7(3) . . . . ?
C14 C13 N1 C9 -171.7(2) . . . . ?
C8 C9 N1 C11 -94.0(3) . . . . ?
C8 C9 N1 C13 78.5(3) . . . . ?
O3 C11 N2 C14 172.0(2) . . . . ?
N1 C11 N2 C14 -8.6(3) . . . . ?
O3 C11 N2 C15 6.7(4) . . . . ?
N1 C11 N2 C15 -173.9(2) . . . . ?
N4 C14 N2 C11 -101.5(2) . . . . ?
C38 C14 N2 C11 130.8(2) . . . . ?
C13 C14 N2 C11 9.1(3) . . . . ?
N4 C14 N2 C15 62.8(3) . . . . ?
C38 C14 N2 C15 -65.0(3) . . . . ?
C13 C14 N2 C15 173.4(2) . . . . ?
C17 C15 N2 C11 169.5(2) . . . . ?
C17 C15 N2 C14 6.4(4) . . . . ?
O4 C12 N3 C13 167.7(3) . . . . ?
N4 C12 N3 C13 -14.0(3) . . . . ?
O4 C12 N3 C10 13.4(4) . . . . ?
N4 C12 N3 C10 -168.3(2) . . . . ?
N1 C13 N3 C12 -98.2(3) . . . . ?
C35 C13 N3 C12 136.3(2) . . . . ?
C14 C13 N3 C12 12.2(3) . . . . ?
N1 C13 N3 C10 55.9(3) . . . . ?
C35 C13 N3 C10 -69.7(3) . . . . ?
C14 C13 N3 C10 166.3(2) . . . . ?
C7 C10 N3 C12 78.8(3) . . . . ?
C7 C10 N3 C13 -72.7(3) . . . . ?
O4 C12 N4 C14 -172.0(3) . . . . ?
N3 C12 N4 C14 9.7(3) . . . . ?
O4 C12 N4 C16 -26.0(4) . . . . ?
N3 C12 N4 C16 155.6(2) . . . . ?
N2 C14 N4 C12 108.9(3) . . . . ?
C38 C14 N4 C12 -121.3(2) . . . . ?
C13 C14 N4 C12 -1.9(3) . . . . ?
N2 C14 N4 C16 -37.6(3) . . . . ?
C38 C14 N4 C16 92.2(3) . . . . ?
C13 C14 N4 C16 -148.4(2) . . . . ?
C18 C16 N4 C12 170.3(2) . . . . ?
C18 C16 N4 C14 -45.9(3) . . . . ?
C4 C3 O1 C1 -6.4(4) . . . . ?
C8 C3 O1 C1 173.2(3) . . . . ?
C5 C6 O2 C2 -2.8(4) . . . . ?
C7 C6 O2 C2 177.5(3) . . . . ?
O5 C35 O6 C36 4.8(15) . . . . ?
O5' C35 O6 C36 -26.0(14) . . . . ?
O6' C35 O6 C36 68(3) . . . . ?
C13 C35 O6 C36 -178.7(7) . . . . ?
C37 C36 O6 C35 -125(2) . . . . ?
O5 C35 O6' C36' 21(2) . . . . ?
O5' C35 O6' C36' -5(2) . . . . ?
O6 C35 O6' C36' -106(3) . . . . ?
C13 C35 O6' C36' 177.3(10) . . . . ?
C37' C36' O6' C35 -154(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.072
