# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2fin
_database_code_depnum_ccdc_archive 'CCDC 1502523'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H58 Cl2 N6 O11'
_chemical_formula_sum            'C43 H58 Cl2 N6 O11'
_chemical_formula_weight         905.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   13.2100(6)
_cell_length_b                   14.3452(6)
_cell_length_c                   14.9727(10)
_cell_angle_alpha                96.394(4)
_cell_angle_beta                 116.168(3)
_cell_angle_gamma                107.161(3)
_cell_volume                     2334.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2417
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      67.57

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12403
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         67.57
_reflns_number_total             6912
_reflns_number_gt                4771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_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)+(0.1315P)²+0.0397P] 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         6912
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1879
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cl1 Cl 0.37859(9) 0.77386(7) 0.40059(8) 0.0701(3) Uani 1 1 d . . .
Cl2 Cl 1.35205(7) 1.25470(8) 0.58203(9) 0.0849(4) Uani 1 1 d . . .
O1 O 0.44427(18) 1.16908(16) 0.31368(17) 0.0511(5) Uani 1 1 d . . .
O2 O 0.7570(2) 1.0349(2) 0.4594(3) 0.0882(10) Uani 1 1 d . . .
O3 O 0.3323(3) 1.3611(3) 0.3079(5) 0.147(2) Uani 1 1 d . . .
O4 O 0.2073(2) 1.1870(3) 0.0864(2) 0.0828(8) Uani 1 1 d . . .
O5 O 0.9341(3) 1.3202(3) 0.0953(2) 0.0857(9) Uani 1 1 d . . .
O6 O 1.0475(3) 1.4531(2) 0.2964(3) 0.0865(9) Uani 1 1 d . . .
O7 O 0.9532(3) 1.6017(3) 0.3178(3) 0.1001(10) Uani 1 1 d . . .
O8 O 0.8296(4) 1.6116(2) 0.1150(3) 0.1110(12) Uani 1 1 d . . .
O9 O 0.6679(4) 1.4445(3) -0.0633(3) 0.1005(11) Uani 1 1 d . . .
O10 O 0.7703(3) 1.2558(2) 0.2283(3) 0.0824(8) Uani 1 1 d . . .
O11 O 0.6499(3) 1.2819(2) 0.2844(3) 0.0852(9) Uani 1 1 d . . .
N1 N 0.6276(2) 1.1081(2) 0.3702(2) 0.0509(7) Uani 1 1 d . . .
N2 N 0.8227(2) 1.1637(2) 0.3978(2) 0.0552(7) Uani 1 1 d . . .
N3 N 0.5145(3) 1.3667(3) 0.3474(4) 0.0941(13) Uani 1 1 d . . .
H3N H 0.5587 1.3331 0.3472 0.113 Uiso 1 1 calc R . .
N4 N 0.3743(3) 1.1511(3) 0.1183(3) 0.0633(9) Uani 1 1 d . . .
N5 N 0.6561(3) 1.2291(3) -0.0674(2) 0.0721(9) Uani 1 1 d . . .
N6 N 0.7818(3) 1.4047(2) 0.1429(2) 0.0606(7) Uani 1 1 d . . .
H6NA H 0.7445 1.3511 0.0877 0.091 Uiso 1 1 calc R . .
H6NB H 0.8563 1.4079 0.1858 0.091 Uiso 1 1 calc R . .
H6C H 0.7877 1.4612 0.1226 0.091 Uiso 1 1 calc R . .
C1 C 0.5059(3) 0.9506(2) 0.3858(2) 0.0496(7) Uani 1 1 d . . .
H1 H 0.5714 0.9299 0.4106 0.059 Uiso 1 1 calc R . .
C2 C 0.3939(3) 0.8898(2) 0.3710(2) 0.0507(7) Uani 1 1 d . . .
C3 C 0.2947(3) 0.9170(2) 0.3333(3) 0.0522(8) Uani 1 1 d . . .
H3 H 0.2203 0.8734 0.3232 0.063 Uiso 1 1 calc R . .
C4 C 0.3052(3) 1.0098(2) 0.3101(2) 0.0479(7) Uani 1 1 d . . .
C5 C 0.1954(3) 1.0401(3) 0.2638(3) 0.0524(8) Uani 1 1 d . . .
C6 C 0.2422(3) 1.1548(3) 0.2846(3) 0.0547(8) Uani 1 1 d . . .
H6A H 0.2699 1.1851 0.3567 0.066 Uiso 1 1 calc R . .
H6B H 0.1744 1.1728 0.2424 0.066 Uiso 1 1 calc R . .
C7 C 0.3454(3) 1.2014(3) 0.2633(3) 0.0523(8) Uani 1 1 d . . .
C8 C 0.4182(3) 1.0726(2) 0.3268(2) 0.0445(7) Uani 1 1 d . . .
C9 C 0.5192(3) 1.0434(2) 0.3628(2) 0.0450(7) Uani 1 1 d . . .
C10 C 0.7371(3) 1.0975(2) 0.4132(2) 0.0496(7) Uani 1 1 d . . .
C11 C 0.9470(3) 1.1799(2) 0.4431(2) 0.0497(7) Uani 1 1 d . . .
C12 C 1.0032(3) 1.1296(3) 0.5104(3) 0.0602(9) Uani 1 1 d . . .
H12 H 0.9571 1.0795 0.5270 0.072 Uiso 1 1 calc R . .
C13 C 1.1272(3) 1.1529(3) 0.5533(3) 0.0651(9) Uani 1 1 d . . .
H13 H 1.1640 1.1179 0.5978 0.078 Uiso 1 1 calc R . .
C14 C 1.1963(3) 1.2282(3) 0.5300(3) 0.0606(9) Uani 1 1 d . . .
C15 C 1.1420(3) 1.2767(3) 0.4615(3) 0.0672(10) Uani 1 1 d . . .
H15 H 1.1881 1.3253 0.4435 0.081 Uiso 1 1 calc R . .
C16 C 1.0183(3) 1.2535(3) 0.4188(3) 0.0619(9) Uani 1 1 d . . .
H16 H 0.9818 1.2876 0.3730 0.074 Uiso 1 1 calc R . .
C17 C 0.3977(3) 1.3180(3) 0.3085(3) 0.0639(9) Uani 1 1 d . . .
C18 C 0.5726(5) 1.4771(3) 0.3915(5) 0.118(2) Uani 1 1 d . . .
H18A H 0.5224 1.5080 0.3477 0.177 Uiso 1 1 calc R . .
H18B H 0.6513 1.5013 0.3962 0.177 Uiso 1 1 calc R . .
H18C H 0.5825 1.4944 0.4594 0.177 Uiso 1 1 calc R . .
C19 C 0.3010(3) 1.1790(3) 0.1462(3) 0.0579(8) Uani 1 1 d . . .
C20 C 0.3623(3) 1.1270(3) 0.0193(3) 0.0649(9) Uani 1 1 d . . .
C21 C 0.4672(3) 1.1326(3) 0.0157(3) 0.0642(9) Uani 1 1 d . . .
H21 H 0.5405 1.1507 0.0772 0.077 Uiso 1 1 calc R . .
C22 C 0.4639(4) 1.1115(3) -0.0783(3) 0.0731(11) Uani 1 1 d . . .
C23 C 0.3520(5) 1.0790(4) -0.1696(3) 0.0962(16) Uani 1 1 d . . .
H23 H 0.3480 1.0649 -0.2335 0.115 Uiso 1 1 calc R . .
C24 C 0.2476(5) 1.0677(5) -0.1653(4) 0.1099(19) Uani 1 1 d . . .
H24 H 0.1726 1.0422 -0.2264 0.132 Uiso 1 1 calc R . .
C25 C 0.2521(4) 1.0938(4) -0.0706(3) 0.0848(13) Uani 1 1 d . . .
H25 H 0.1814 1.0889 -0.0686 0.102 Uiso 1 1 calc R . .
C26 C 0.5800(5) 1.1236(4) -0.0798(4) 0.0820(12) Uani 1 1 d . . .
H26A H 0.6287 1.0996 -0.0246 0.098 Uiso 1 1 calc R . .
H26B H 0.5592 1.0804 -0.1450 0.098 Uiso 1 1 calc R . .
C27 C 0.7648(4) 1.2265(5) -0.0723(4) 0.0973(16) Uani 1 1 d . . .
H27A H 0.7995 1.2872 -0.0888 0.117 Uiso 1 1 calc R . .
H27B H 0.7387 1.1683 -0.1284 0.117 Uiso 1 1 calc R . .
C28 C 0.8621(5) 1.2205(4) 0.0249(4) 0.0985(16) Uani 1 1 d . . .
H28A H 0.8253 1.1758 0.0558 0.118 Uiso 1 1 calc R . .
H28B H 0.9133 1.1930 0.0096 0.118 Uiso 1 1 calc R . .
C29 C 1.0419(4) 1.3247(4) 0.1810(4) 0.0920(14) Uani 1 1 d . . .
H29A H 1.0915 1.3046 0.1569 0.110 Uiso 1 1 calc R . .
H29B H 1.0208 1.2776 0.2177 0.110 Uiso 1 1 calc R . .
C30 C 1.1122(4) 1.4285(5) 0.2521(4) 0.0947(15) Uani 1 1 d . . .
H30A H 1.1905 1.4327 0.3060 0.114 Uiso 1 1 calc R . .
H30B H 1.1274 1.4765 0.2142 0.114 Uiso 1 1 calc R . .
C31 C 1.1194(5) 1.5487(5) 0.3723(5) 0.132(2) Uani 1 1 d . . .
H31A H 1.1814 1.5410 0.4337 0.158 Uiso 1 1 calc R . .
H31B H 1.1609 1.5954 0.3458 0.158 Uiso 1 1 calc R . .
C32 C 1.0506(7) 1.5905(6) 0.4000(5) 0.143(3) Uani 1 1 d . . .
H32A H 1.1049 1.6568 0.4497 0.171 Uiso 1 1 calc R . .
H32B H 1.0182 1.5477 0.4346 0.171 Uiso 1 1 calc R . .
C33 C 0.9903(7) 1.6885(4) 0.2921(5) 0.123(2) Uani 1 1 d . . .
H33A H 1.0485 1.6876 0.2694 0.148 Uiso 1 1 calc R . .
H33B H 1.0287 1.7476 0.3512 0.148 Uiso 1 1 calc R . .
C34 C 0.8747(8) 1.6913(4) 0.2039(6) 0.141(3) Uani 1 1 d . . .
H34A H 0.8132 1.6836 0.2245 0.169 Uiso 1 1 calc R . .
H34B H 0.8935 1.7561 0.1886 0.169 Uiso 1 1 calc R . .
C35 C 0.7354(8) 1.6182(5) 0.0236(5) 0.144(3) Uani 1 1 d . . .
H35A H 0.7598 1.6867 0.0170 0.173 Uiso 1 1 calc R . .
H35B H 0.6611 1.6025 0.0274 0.173 Uiso 1 1 calc R . .
C36 C 0.7135(7) 1.5458(5) -0.0665(5) 0.126(2) Uani 1 1 d . . .
H36A H 0.6550 1.5543 -0.1296 0.151 Uiso 1 1 calc R . .
H36B H 0.7892 1.5595 -0.0677 0.151 Uiso 1 1 calc R . .
C37 C 0.6472(5) 1.3743(4) -0.1486(4) 0.1025(16) Uani 1 1 d . . .
H37A H 0.7246 1.3827 -0.1451 0.123 Uiso 1 1 calc R . .
H37B H 0.5964 1.3875 -0.2120 0.123 Uiso 1 1 calc R . .
C38 C 0.5852(4) 1.2664(4) -0.1512(3) 0.0836(12) Uani 1 1 d . . .
H38A H 0.5107 1.2607 -0.1502 0.100 Uiso 1 1 calc R . .
H38B H 0.5616 1.2218 -0.2166 0.100 Uiso 1 1 calc R . .
C39 C 0.1160(3) 0.9837(3) 0.1468(3) 0.0691(10) Uani 1 1 d . . .
H39A H 0.0509 1.0070 0.1154 0.104 Uiso 1 1 calc R . .
H39B H 0.0823 0.9119 0.1378 0.104 Uiso 1 1 calc R . .
H39C H 0.1655 0.9970 0.1147 0.104 Uiso 1 1 calc R . .
C40 C 0.1174(3) 1.0123(3) 0.3153(3) 0.0672(10) Uani 1 1 d . . .
H40A H 0.1683 1.0399 0.3891 0.101 Uiso 1 1 calc R . .
H40B H 0.0796 0.9396 0.2982 0.101 Uiso 1 1 calc R . .
H40C H 0.0553 1.0398 0.2907 0.101 Uiso 1 1 calc R . .
C41 C 0.7120(3) 1.3062(3) 0.2427(3) 0.0618(9) Uani 1 1 d . . .
C42 C 0.7104(4) 1.3946(3) 0.1967(4) 0.0711(10) Uani 1 1 d . . .
H42 H 0.7576 1.4550 0.2567 0.085 Uiso 1 1 calc R . .
C43 C 0.5929(5) 1.4024(5) 0.1370(5) 0.1069(19) Uani 1 1 d . . .
H43A H 0.6060 1.4697 0.1289 0.160 Uiso 1 1 calc R . .
H43B H 0.5476 1.3890 0.1728 0.160 Uiso 1 1 calc R . .
H43C H 0.5477 1.3537 0.0700 0.160 Uiso 1 1 calc R . .
H1N H 0.625(4) 1.147(3) 0.353(3) 0.063(14) Uiso 1 1 d . . .
H2N H 0.793(4) 1.197(3) 0.353(3) 0.069(11) Uiso 1 1 d . . .
H4N H 0.425(3) 1.160(3) 0.159(3) 0.045(12) Uiso 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
Cl1 C2 1.746(3) . ?
Cl2 C14 1.744(3) . ?
O1 C8 1.383(4) . ?
O1 C7 1.434(4) . ?
O2 C10 1.212(4) . ?
O3 C17 1.200(5) . ?
O4 C19 1.215(4) . ?
O5 C29 1.412(5) . ?
O5 C28 1.428(6) . ?
O6 C30 1.386(6) . ?
O6 C31 1.417(7) . ?
O7 C33 1.361(6) . ?
O7 C32 1.402(8) . ?
O8 C34 1.411(8) . ?
O8 C35 1.423(8) . ?
O9 C37 1.401(7) . ?
O9 C36 1.414(7) . ?
O10 C41 1.266(5) . ?
O11 C41 1.231(4) . ?
N1 C10 1.363(4) . ?
N1 C9 1.406(4) . ?
N1 H1N 0.65(4) . ?
N2 C10 1.372(4) . ?
N2 C11 1.402(4) . ?
N2 H2N 0.88(4) . ?
N3 C17 1.299(5) . ?
N3 C18 1.461(6) . ?
N3 H3N 0.8600 . ?
N4 C19 1.350(5) . ?
N4 C20 1.409(5) . ?
N4 H4N 0.64(4) . ?
N5 C38 1.465(5) . ?
N5 C27 1.480(6) . ?
N5 C26 1.486(6) . ?
N6 C42 1.474(5) . ?
N6 H6NA 0.8900 . ?
N6 H6NB 0.8900 . ?
N6 H6C 0.8900 . ?
C1 C2 1.381(4) . ?
C1 C9 1.393(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C8 1.389(4) . ?
C4 C5 1.525(4) . ?
C5 C6 1.516(5) . ?
C5 C40 1.531(5) . ?
C5 C39 1.544(5) . ?
C6 C7 1.517(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C19 1.542(5) . ?
C7 C17 1.545(5) . ?
C8 C9 1.411(4) . ?
C11 C12 1.380(5) . ?
C11 C16 1.391(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C25 1.371(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(7) . ?
C22 C26 1.502(6) . ?
C23 C24 1.372(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.491(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.473(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.399(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.533(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.466(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.509(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.511(5) . ?
C42 C43 1.457(6) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 118.8(2) . . ?
C29 O5 C28 112.4(4) . . ?
C30 O6 C31 110.2(4) . . ?
C33 O7 C32 112.1(5) . . ?
C34 O8 C35 113.5(5) . . ?
C37 O9 C36 111.8(4) . . ?
C10 N1 C9 126.0(3) . . ?
C10 N1 H1N 118(4) . . ?
C9 N1 H1N 116(4) . . ?
C10 N2 C11 126.6(3) . . ?
C10 N2 H2N 114(3) . . ?
C11 N2 H2N 119(3) . . ?
C17 N3 C18 121.7(4) . . ?
C17 N3 H3N 119.2 . . ?
C18 N3 H3N 119.2 . . ?
C19 N4 C20 129.3(4) . . ?
C19 N4 H4N 110(4) . . ?
C20 N4 H4N 120(4) . . ?
C38 N5 C27 110.2(3) . . ?
C38 N5 C26 109.5(3) . . ?
C27 N5 C26 107.8(4) . . ?
C42 N6 H6NA 109.5 . . ?
C42 N6 H6NB 109.5 . . ?
H6NA N6 H6NB 109.5 . . ?
C42 N6 H6C 109.5 . . ?
H6NA N6 H6C 109.5 . . ?
H6NB N6 H6C 109.5 . . ?
C2 C1 C9 118.8(3) . . ?
C2 C1 H1 120.6 . . ?
C9 C1 H1 120.6 . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 Cl1 119.2(2) . . ?
C1 C2 Cl1 118.4(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C8 C4 C3 117.8(3) . . ?
C8 C4 C5 120.7(3) . . ?
C3 C4 C5 121.5(3) . . ?
C6 C5 C4 108.3(3) . . ?
C6 C5 C40 106.9(3) . . ?
C4 C5 C40 111.6(3) . . ?
C6 C5 C39 112.6(3) . . ?
C4 C5 C39 108.6(3) . . ?
C40 C5 C39 108.8(3) . . ?
C5 C6 C7 115.6(3) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
O1 C7 C6 112.1(3) . . ?
O1 C7 C19 110.0(3) . . ?
C6 C7 C19 112.1(3) . . ?
O1 C7 C17 106.7(3) . . ?
C6 C7 C17 108.3(3) . . ?
C19 C7 C17 107.5(3) . . ?
O1 C8 C4 124.3(3) . . ?
O1 C8 C9 113.8(2) . . ?
C4 C8 C9 121.9(3) . . ?
C1 C9 N1 122.9(3) . . ?
C1 C9 C8 118.8(3) . . ?
N1 C9 C8 118.2(3) . . ?
O2 C10 N1 123.7(3) . . ?
O2 C10 N2 122.9(3) . . ?
N1 C10 N2 113.4(3) . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 N2 125.1(3) . . ?
C16 C11 N2 116.8(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 Cl2 120.1(3) . . ?
C13 C14 Cl2 119.5(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O3 C17 N3 121.8(4) . . ?
O3 C17 C7 120.7(3) . . ?
N3 C17 C7 117.5(3) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 N4 124.6(4) . . ?
O4 C19 C7 120.9(3) . . ?
N4 C19 C7 114.5(3) . . ?
C25 C20 C21 120.1(4) . . ?
C25 C20 N4 122.8(4) . . ?
C21 C20 N4 117.0(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 C26 119.7(4) . . ?
C23 C22 C26 121.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.0(4) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N5 C26 C22 115.2(4) . . ?
N5 C26 H26A 108.5 . . ?
C22 C26 H26A 108.5 . . ?
N5 C26 H26B 108.5 . . ?
C22 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N5 C27 C28 114.6(4) . . ?
N5 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
O5 C28 C27 108.8(5) . . ?
O5 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O5 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O5 C29 C30 110.5(4) . . ?
O5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O6 C30 C29 109.8(4) . . ?
O6 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O6 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 O6 112.9(5) . . ?
C32 C31 H31A 109.0 . . ?
O6 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
O6 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 O7 115.5(6) . . ?
C31 C32 H32A 108.4 . . ?
O7 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
O7 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
O7 C33 C34 106.0(5) . . ?
O7 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O7 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O8 C34 C33 109.1(6) . . ?
O8 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O8 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O8 C35 C36 109.0(6) . . ?
O8 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O8 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O9 C36 C35 111.0(5) . . ?
O9 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
O9 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O9 C37 C38 111.4(4) . . ?
O9 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O9 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N5 C38 C37 116.7(4) . . ?
N5 C38 H38A 108.1 . . ?
C37 C38 H38A 108.1 . . ?
N5 C38 H38B 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C5 C39 H39A 109.5 . . ?
C5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C40 H40A 109.5 . . ?
C5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 O10 123.5(3) . . ?
O11 C41 C42 119.2(3) . . ?
O10 C41 C42 117.0(3) . . ?
C43 C42 N6 113.2(4) . . ?
C43 C42 C41 117.8(4) . . ?
N6 C42 C41 110.3(3) . . ?
C43 C42 H42 104.7 . . ?
N6 C42 H42 104.7 . . ?
C41 C42 H42 104.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.821
_diffrn_reflns_theta_full        67.57
_diffrn_measured_fraction_theta_full 0.821
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_1fin
_database_code_depnum_ccdc_archive 'CCDC 1502524'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H58 Cl2 N6 O11'
_chemical_formula_sum            'C43 H58 Cl2 N6 O11'
_chemical_formula_weight         905.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   13.2663(6)
_cell_length_b                   14.2260(7)
_cell_length_c                   15.0088(7)
_cell_angle_alpha                68.446(3)
_cell_angle_beta                 63.857(3)
_cell_angle_gamma                73.509(3)
_cell_volume                     2339.59(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14207
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      66.54

_exptl_crystal_description       prismatic
_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      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14207
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         66.54
_reflns_number_total             8223
_reflns_number_gt                7175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_chemical_absolute_configuration rm

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1178P)²+0.2023P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.055(18)
_refine_ls_number_reflns         8223
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005

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
Cl1 Cl 0.50926(13) 0.78562(11) 0.49716(12) 0.0636(4) Uani 1 1 d . . .
Cl2 Cl 1.29203(17) 0.30700(14) 0.67942(16) 0.0787(5) Uani 1 1 d . . .
O1 O 0.6587(3) 0.3905(3) 0.4071(3) 0.0483(9) Uani 1 1 d . . .
O2 O 0.8347(5) 0.5313(5) 0.5423(5) 0.0832(16) Uani 1 1 d . . .
O3 O 0.5719(11) 0.1933(6) 0.3872(11) 0.190(6) Uani 1 1 d . . .
O4 O 0.6446(4) 0.3754(5) 0.1811(4) 0.0825(16) Uani 1 1 d . . .
O5 O 1.3509(6) 0.2508(6) 0.1943(5) 0.096(2) Uani 1 1 d . . .
O6 O 1.2782(5) 0.1116(5) 0.3934(5) 0.0842(15) Uani 1 1 d . . .
O7 O 1.1708(5) -0.0453(5) 0.4177(5) 0.0916(16) Uani 1 1 d . . .
O8 O 1.2524(6) -0.0558(5) 0.2127(5) 0.0945(16) Uani 1 1 d . . .
O9 O 1.2519(7) 0.1157(5) 0.0394(4) 0.101(2) Uani 1 1 d . . .
N1 N 0.7820(4) 0.4508(4) 0.4676(4) 0.0476(12) Uani 1 1 d . . .
N2 N 0.9454(4) 0.3895(4) 0.5017(4) 0.0497(12) Uani 1 1 d . . .
N3 N 0.6748(8) 0.1940(5) 0.4599(6) 0.096(2) Uani 1 1 d . . .
N4 N 0.7844(5) 0.4022(5) 0.2136(4) 0.0608(13) Uani 1 1 d . . .
N5 N 1.2430(5) 0.3358(5) 0.0283(4) 0.0694(16) Uani 1 1 d . . .
C1 C 0.6492(5) 0.6088(4) 0.4819(4) 0.0446(12) Uani 1 1 d . . .
H1 H 0.6901 0.6307 0.5055 0.053 Uiso 1 1 calc R . .
C2 C 0.5525(5) 0.6683(4) 0.4673(4) 0.0447(13) Uani 1 1 d . . .
C4 C 0.5256(4) 0.5488(4) 0.4063(4) 0.0414(11) Uani 1 1 d . . .
C3 C 0.4920(4) 0.6417(5) 0.4295(4) 0.0463(12) Uani 1 1 d . . .
H3 H 0.4286 0.6853 0.4191 0.056 Uiso 1 1 calc R . .
C5 C 0.4603(5) 0.5176(5) 0.3592(4) 0.0465(12) Uani 1 1 d . . .
C6 C 0.4861(5) 0.4009(4) 0.3818(5) 0.0486(13) Uani 1 1 d . . .
H6A H 0.4439 0.3709 0.4545 0.058 Uiso 1 1 calc R . .
H6B H 0.4589 0.3809 0.3422 0.058 Uiso 1 1 calc R . .
C7 C 0.6108(5) 0.3568(4) 0.3573(5) 0.0476(13) Uani 1 1 d . . .
C8 C 0.6200(4) 0.4864(4) 0.4224(4) 0.0396(11) Uani 1 1 d . . .
C9 C 0.6840(4) 0.5147(4) 0.4601(4) 0.0392(11) Uani 1 1 d . . .
C10 C 0.8520(4) 0.4605(4) 0.5077(4) 0.0442(12) Uani 1 1 d . . .
C11 C 1.0266(5) 0.3752(4) 0.5429(4) 0.0445(12) Uani 1 1 d . . .
C12 C 1.0197(5) 0.4337(5) 0.6029(5) 0.0548(14) Uani 1 1 d . . .
H12 H 0.9612 0.4879 0.6138 0.066 Uiso 1 1 calc R . .
C13 C 1.0999(6) 0.4111(6) 0.6463(6) 0.0625(16) Uani 1 1 d . . .
H13 H 1.0943 0.4495 0.6873 0.075 Uiso 1 1 calc R . .
C14 C 1.1870(6) 0.3328(5) 0.6291(5) 0.0553(15) Uani 1 1 d . . .
C15 C 1.1994(7) 0.2764(5) 0.5666(6) 0.0666(17) Uani 1 1 d . . .
H15 H 1.2606 0.2248 0.5533 0.080 Uiso 1 1 calc R . .
C16 C 1.1188(6) 0.2984(6) 0.5240(6) 0.0643(17) Uani 1 1 d . . .
H16 H 1.1265 0.2608 0.4816 0.077 Uiso 1 1 calc R . .
C17 C 0.6152(6) 0.2390(5) 0.4058(6) 0.0616(16) Uani 1 1 d . . .
C18 C 0.6853(12) 0.0821(7) 0.5132(10) 0.120(4) Uani 1 1 d . . .
H18A H 0.6338 0.0703 0.5842 0.179 Uiso 1 1 calc R . .
H18B H 0.7616 0.0570 0.5102 0.179 Uiso 1 1 calc R . .
H18C H 0.6671 0.0471 0.4796 0.179 Uiso 1 1 calc R . .
C19 C 0.6808(6) 0.3788(5) 0.2417(5) 0.0557(15) Uani 1 1 d . . .
C20 C 0.8689(6) 0.4308(5) 0.1139(5) 0.0575(15) Uani 1 1 d . . .
C21 C 0.9767(6) 0.4269(5) 0.1084(5) 0.0584(16) Uani 1 1 d . . .
H21 H 0.9895 0.4075 0.1693 0.070 Uiso 1 1 calc R . .
C22 C 1.0647(6) 0.4509(5) 0.0157(6) 0.0665(18) Uani 1 1 d . . .
C23 C 1.0419(10) 0.4838(8) -0.0750(6) 0.098(3) Uani 1 1 d . . .
H23 H 1.1004 0.5018 -0.1390 0.117 Uiso 1 1 calc R . .
C24 C 0.9382(11) 0.4898(9) -0.0710(7) 0.103(3) Uani 1 1 d . . .
H24 H 0.9250 0.5114 -0.1319 0.124 Uiso 1 1 calc R . .
C25 C 0.8489(8) 0.4637(7) 0.0244(6) 0.081(2) Uani 1 1 d . . .
H25 H 0.7763 0.4688 0.0270 0.098 Uiso 1 1 calc R . .
C26 C 1.1830(7) 0.4404(7) 0.0142(6) 0.078(2) Uani 1 1 d . . .
H26A H 1.2280 0.4831 -0.0512 0.094 Uiso 1 1 calc R . .
H26B H 1.1765 0.4658 0.0686 0.094 Uiso 1 1 calc R . .
C27 C 1.3562(7) 0.3423(8) 0.0239(7) 0.090(3) Uani 1 1 d . . .
H27A H 1.4087 0.2823 0.0072 0.107 Uiso 1 1 calc R . .
H27B H 1.3851 0.4016 -0.0319 0.107 Uiso 1 1 calc R . .
C28 C 1.3542(8) 0.3496(7) 0.1214(7) 0.087(2) Uani 1 1 d . . .
H28A H 1.4213 0.3761 0.1068 0.105 Uiso 1 1 calc R . .
H28B H 1.2879 0.3961 0.1499 0.105 Uiso 1 1 calc R . .
C29 C 1.3799(9) 0.2446(9) 0.2754(8) 0.099(3) Uani 1 1 d . . .
H29A H 1.3238 0.2893 0.3156 0.119 Uiso 1 1 calc R . .
H29B H 1.4528 0.2679 0.2472 0.119 Uiso 1 1 calc R . .
C30 C 1.3862(9) 0.1426(10) 0.3417(8) 0.109(4) Uani 1 1 d . . .
H30A H 1.4380 0.0966 0.3010 0.130 Uiso 1 1 calc R . .
H30B H 1.4153 0.1395 0.3919 0.130 Uiso 1 1 calc R . .
C31 C 1.2759(13) 0.0129(8) 0.4717(9) 0.119(4) Uani 1 1 d . . .
H31A H 1.3426 -0.0339 0.4445 0.143 Uiso 1 1 calc R . .
H31B H 1.2783 0.0214 0.5319 0.143 Uiso 1 1 calc R . .
C32 C 1.1815(10) -0.0278(9) 0.5005(7) 0.106(3) Uani 1 1 d . . .
H32A H 1.1152 0.0180 0.5305 0.127 Uiso 1 1 calc R . .
H32B H 1.1827 -0.0921 0.5537 0.127 Uiso 1 1 calc R . .
C33 C 1.2391(10) -0.1299(8) 0.3856(8) 0.105(3) Uani 1 1 d . . .
H33A H 1.2239 -0.1912 0.4432 0.126 Uiso 1 1 calc R . .
H33B H 1.3184 -0.1233 0.3616 0.126 Uiso 1 1 calc R . .
C34 C 1.2157(11) -0.1385(7) 0.2986(9) 0.107(3) Uani 1 1 d . . .
H34A H 1.2559 -0.2020 0.2818 0.129 Uiso 1 1 calc R . .
H34B H 1.1351 -0.1377 0.3196 0.129 Uiso 1 1 calc R . .
C35 C 1.2451(14) -0.0616(10) 0.1219(10) 0.123(4) Uani 1 1 d . . .
H35A H 1.2763 -0.1296 0.1133 0.148 Uiso 1 1 calc R . .
H35B H 1.1664 -0.0477 0.1290 0.148 Uiso 1 1 calc R . .
C36 C 1.3076(12) 0.0118(10) 0.0343(8) 0.120(4) Uani 1 1 d . . .
H36A H 1.3130 0.0021 -0.0284 0.145 Uiso 1 1 calc R . .
H36B H 1.3839 0.0021 0.0321 0.145 Uiso 1 1 calc R . .
C37 C 1.3192(11) 0.1874(10) -0.0507(8) 0.112(4) Uani 1 1 d . . .
H37A H 1.3324 0.1719 -0.1131 0.134 Uiso 1 1 calc R . .
H37B H 1.3922 0.1819 -0.0475 0.134 Uiso 1 1 calc R . .
C38 C 1.2575(9) 0.2917(8) -0.0529(5) 0.085(2) Uani 1 1 d . . .
H38A H 1.1826 0.2927 -0.0496 0.102 Uiso 1 1 calc R . .
H38B H 1.2964 0.3370 -0.1195 0.102 Uiso 1 1 calc R . .
C39 C 0.4961(7) 0.5747(6) 0.2445(5) 0.0652(17) Uani 1 1 d . . .
H39A H 0.5772 0.5620 0.2115 0.098 Uiso 1 1 calc R . .
H39B H 0.4719 0.6467 0.2363 0.098 Uiso 1 1 calc R . .
H39C H 0.4618 0.5515 0.2133 0.098 Uiso 1 1 calc R . .
C40 C 0.3322(6) 0.5449(6) 0.4142(6) 0.0645(17) Uani 1 1 d . . .
H40A H 0.3120 0.6178 0.3973 0.097 Uiso 1 1 calc R . .
H40B H 0.3119 0.5172 0.4876 0.097 Uiso 1 1 calc R . .
H40C H 0.2925 0.5166 0.3921 0.097 Uiso 1 1 calc R . .
N6 N 1.1594(4) 0.1480(4) 0.2493(4) 0.0579(12) Uani 1 1 d . . .
H6C H 1.1690 0.1062 0.3069 0.087 Uiso 1 1 calc R . .
H6D H 1.1931 0.2026 0.2276 0.087 Uiso 1 1 calc R . .
H6E H 1.1899 0.1155 0.2007 0.087 Uiso 1 1 calc R . .
O10 O 1.0416(10) 0.2409(14) 0.3875(14) 0.348(13) Uani 1 1 d . . .
O11 O 0.8912(4) 0.2855(5) 0.3650(4) 0.0784(14) Uani 1 1 d . . .
C41 C 0.9856(6) 0.2423(5) 0.3475(6) 0.0618(17) Uani 1 1 d . . .
C42 C 1.0383(6) 0.1802(6) 0.2705(6) 0.0656(17) Uani 1 1 d . . .
H42 H 1.0310 0.2253 0.2055 0.079 Uiso 1 1 calc R . .
C43 C 0.9802(7) 0.0899(10) 0.3024(12) 0.139(5) Uani 1 1 d . . .
H43A H 0.9978 0.0687 0.2427 0.209 Uiso 1 1 calc R . .
H43B H 0.8996 0.1086 0.3334 0.209 Uiso 1 1 calc R . .
H43C H 1.0060 0.0347 0.3515 0.209 Uiso 1 1 calc R . .
Cl1' Cl 0.54526(13) 0.32966(11) 0.69781(13) 0.0657(4) Uani 1 1 d . . .
Cl2' Cl -0.23369(17) 0.81581(14) 0.51259(16) 0.0785(5) Uani 1 1 d . . .
O1' O 0.4020(3) 0.7285(3) 0.7791(3) 0.0413(8) Uani 1 1 d . . .
O2' O 0.2364(4) 0.5959(5) 0.6313(5) 0.0848(18) Uani 1 1 d . . .
O3' O 0.5154(6) 0.9209(4) 0.7810(8) 0.127(3) Uani 1 1 d . . .
O4' O 0.4132(4) 0.7481(4) 1.0061(4) 0.0716(13) Uani 1 1 d . . .
O5' O -0.3038(4) 0.8719(5) 1.0057(4) 0.0726(13) Uani 1 1 d . . .
O6' O -0.2151(6) 1.0082(5) 0.8049(4) 0.0872(16) Uani 1 1 d . . .
O7' O -0.1089(8) 1.1601(6) 0.7898(6) 0.117(3) Uani 1 1 d . . .
O8' O -0.1678(9) 1.1644(5) 0.9910(5) 0.146(4) Uani 1 1 d . . .
O9' O -0.1939(6) 0.9983(5) 1.1651(4) 0.0919(18) Uani 1 1 d . . .
N1' N 0.2729(4) 0.6672(3) 0.7256(3) 0.0408(9) Uani 1 1 d . . .
N2' N 0.1077(4) 0.7222(4) 0.6979(4) 0.0503(11) Uani 1 1 d . . .
N3' N 0.3608(5) 0.9276(4) 0.7539(6) 0.0697(15) Uani 1 1 d . . .
N4' N 0.2783(5) 0.7096(4) 0.9741(5) 0.0523(12) Uani 1 1 d . . .
N5' N -0.1875(5) 0.7820(5) 1.1646(4) 0.0651(15) Uani 1 1 d . . .
C1' C 0.4077(5) 0.5084(4) 0.7099(4) 0.0435(12) Uani 1 1 d . . .
H1' H 0.3676 0.4886 0.6838 0.052 Uiso 1 1 calc R . .
C2' C 0.5041(5) 0.4455(4) 0.7260(4) 0.0470(13) Uani 1 1 d . . .
C3' C 0.5664(5) 0.4748(4) 0.7620(4) 0.0477(13) Uani 1 1 d . . .
H3' H 0.6302 0.4315 0.7717 0.057 Uiso 1 1 calc R . .
C4' C 0.5347(5) 0.5690(4) 0.7841(4) 0.0429(12) Uani 1 1 d . . .
C5' C 0.5983(5) 0.5987(5) 0.8273(4) 0.0471(12) Uani 1 1 d . . .
C6' C 0.5750(5) 0.7134(5) 0.8097(4) 0.0482(13) Uani 1 1 d . . .
H6'1 H 0.6208 0.7452 0.7386 0.058 Uiso 1 1 calc R . .
H6'2 H 0.5995 0.7290 0.8541 0.058 Uiso 1 1 calc R . .
C7' C 0.4517(5) 0.7613(4) 0.8297(4) 0.0446(12) Uani 1 1 d . . .
C8' C 0.4396(4) 0.6312(4) 0.7666(4) 0.0400(11) Uani 1 1 d . . .
C9' C 0.3731(4) 0.6008(4) 0.7335(4) 0.0394(11) Uani 1 1 d . . .
C10' C 0.2079(5) 0.6565(4) 0.6812(4) 0.0426(12) Uani 1 1 d . . .
C11' C 0.0301(5) 0.7391(4) 0.6517(4) 0.0427(12) Uani 1 1 d . . .
C12' C 0.0418(6) 0.6922(6) 0.5804(5) 0.0590(15) Uani 1 1 d . . .
H12' H 0.1047 0.6434 0.5616 0.071 Uiso 1 1 calc R . .
C13' C -0.0375(6) 0.7164(5) 0.5374(5) 0.0559(15) Uani 1 1 d . . .
H13' H -0.0281 0.6840 0.4900 0.067 Uiso 1 1 calc R . .
C14' C -0.1304(6) 0.7881(5) 0.5638(5) 0.0542(14) Uani 1 1 d . . .
C15' C -0.1470(6) 0.8344(6) 0.6378(5) 0.0636(17) Uani 1 1 d . . .
H15' H -0.2121 0.8805 0.6587 0.076 Uiso 1 1 calc R . .
C16' C -0.0665(5) 0.8111(5) 0.6790(5) 0.0543(14) Uani 1 1 d . . .
H16' H -0.0760 0.8438 0.7262 0.065 Uiso 1 1 calc R . .
C17' C 0.4428(6) 0.8788(5) 0.7867(5) 0.0555(15) Uani 1 1 d . . .
C18' C 0.3484(8) 1.0361(6) 0.7130(8) 0.089(2) Uani 1 1 d . . .
H18D H 0.3812 1.0641 0.7417 0.134 Uiso 1 1 calc R . .
H18E H 0.2693 1.0633 0.7307 0.134 Uiso 1 1 calc R . .
H18F H 0.3864 1.0540 0.6391 0.134 Uiso 1 1 calc R . .
C19' C 0.3784(5) 0.7376(5) 0.9476(5) 0.0495(13) Uani 1 1 d . . .
C20' C 0.1924(5) 0.6835(5) 1.0747(4) 0.0519(14) Uani 1 1 d . . .
C21' C 0.0835(5) 0.6904(5) 1.0785(5) 0.0559(15) Uani 1 1 d . . .
H21' H 0.0712 0.7103 1.0173 0.067 Uiso 1 1 calc R . .
C22' C -0.0076(6) 0.6675(5) 1.1740(5) 0.0633(17) Uani 1 1 d . . .
C23' C 0.0153(8) 0.6335(8) 1.2639(5) 0.089(3) Uani 1 1 d . . .
H23' H -0.0432 0.6163 1.3280 0.106 Uiso 1 1 calc R . .
C24' C 0.1236(9) 0.6250(9) 1.2589(6) 0.098(3) Uani 1 1 d . . .
H24' H 0.1373 0.6015 1.3197 0.118 Uiso 1 1 calc R . .
C25' C 0.2122(7) 0.6507(7) 1.1652(6) 0.078(2) Uani 1 1 d . . .
H25' H 0.2846 0.6460 1.1629 0.094 Uiso 1 1 calc R . .
C26' C -0.1240(7) 0.6775(6) 1.1779(6) 0.073(2) Uani 1 1 d . . .
H26C H -0.1186 0.6515 1.1243 0.087 Uiso 1 1 calc R . .
H26D H -0.1674 0.6344 1.2439 0.087 Uiso 1 1 calc R . .
C27' C -0.2988(7) 0.7795(9) 1.1701(6) 0.089(3) Uani 1 1 d . . .
H27C H -0.3491 0.8398 1.1883 0.107 Uiso 1 1 calc R . .
H27D H -0.3285 0.7204 1.2256 0.107 Uiso 1 1 calc R . .
C28' C -0.3025(9) 0.7754(8) 1.0726(7) 0.096(3) Uani 1 1 d . . .
H28C H -0.2366 0.7307 1.0403 0.115 Uiso 1 1 calc R . .
H28D H -0.3700 0.7482 1.0892 0.115 Uiso 1 1 calc R . .
C29' C -0.3248(9) 0.8769(9) 0.9178(7) 0.098(3) Uani 1 1 d . . .
H29C H -0.3982 0.8564 0.9412 0.118 Uiso 1 1 calc R . .
H29D H -0.2673 0.8299 0.8813 0.118 Uiso 1 1 calc R . .
C30' C -0.3229(8) 0.9833(8) 0.8459(8) 0.093(3) Uani 1 1 d . . .
H30C H -0.3446 0.9872 0.7906 0.112 Uiso 1 1 calc R . .
H30D H -0.3767 1.0312 0.8832 0.112 Uiso 1 1 calc R . .
C31' C -0.2151(17) 1.1014(12) 0.7331(12) 0.169(7) Uani 1 1 d D . .
H31C H -0.2885 1.1427 0.7565 0.203 Uiso 1 1 calc R . .
H31D H -0.2039 1.0921 0.6684 0.203 Uiso 1 1 calc R . .
C32' C -0.127(2) 1.1556(13) 0.7154(12) 0.242(13) Uani 1 1 d D . .
H32C H -0.0560 1.1256 0.6709 0.291 Uiso 1 1 calc R . .
H32D H -0.1430 1.2254 0.6760 0.291 Uiso 1 1 calc R . .
C33' C -0.1574(15) 1.2466(11) 0.8189(12) 0.175(8) Uani 1 1 d . . .
H33C H -0.2394 1.2526 0.8440 0.210 Uiso 1 1 calc R . .
H33D H -0.1334 1.3053 0.7600 0.210 Uiso 1 1 calc R . .
C34' C -0.124(2) 1.2449(9) 0.9008(12) 0.208(11) Uani 1 1 d . . .
H34C H -0.0424 1.2353 0.8769 0.249 Uiso 1 1 calc R . .
H34D H -0.1539 1.3098 0.9171 0.249 Uiso 1 1 calc R . .
C35' C -0.1704(17) 1.1693(9) 1.0799(11) 0.169(7) Uani 1 1 d . . .
H35C H -0.2013 1.2381 1.0859 0.203 Uiso 1 1 calc R . .
H35D H -0.0934 1.1548 1.0776 0.203 Uiso 1 1 calc R . .
C36' C -0.2371(13) 1.0990(9) 1.1694(9) 0.124(4) Uani 1 1 d . . .
H36C H -0.2372 1.1065 1.2311 0.149 Uiso 1 1 calc R . .
H36D H -0.3149 1.1146 1.1736 0.149 Uiso 1 1 calc R . .
C37' C -0.2553(8) 0.9270(7) 1.2481(5) 0.084(2) Uani 1 1 d . . .
H37C H -0.3298 0.9363 1.2463 0.101 Uiso 1 1 calc R . .
H37D H -0.2658 0.9390 1.3114 0.101 Uiso 1 1 calc R . .
C38' C -0.2000(7) 0.8171(6) 1.2506(5) 0.0715(19) Uani 1 1 d . . .
H38C H -0.1252 0.8087 1.2515 0.086 Uiso 1 1 calc R . .
H38D H -0.2444 0.7726 1.3150 0.086 Uiso 1 1 calc R . .
C39' C 0.5629(6) 0.5423(5) 0.9455(5) 0.0564(15) Uani 1 1 d . . .
H39D H 0.4822 0.5575 0.9796 0.085 Uiso 1 1 calc R . .
H39E H 0.6006 0.5647 0.9743 0.085 Uiso 1 1 calc R . .
H39F H 0.5841 0.4699 0.9551 0.085 Uiso 1 1 calc R . .
C40' C 0.7279(5) 0.5715(6) 0.7775(6) 0.0613(16) Uani 1 1 d . . .
H40D H 0.7483 0.4985 0.7951 0.092 Uiso 1 1 calc R . .
H40E H 0.7640 0.6001 0.8027 0.092 Uiso 1 1 calc R . .
H40F H 0.7523 0.5988 0.7038 0.092 Uiso 1 1 calc R . .
N6' N -0.1056(4) 0.9586(4) 0.9595(4) 0.0489(11) Uani 1 1 d . . .
H6'3 H -0.1193 0.9032 1.0135 0.073 Uiso 1 1 calc R . .
H6'4 H -0.1400 0.9612 0.9193 0.073 Uiso 1 1 calc R . .
H6'5 H -0.1320 1.0142 0.9818 0.073 Uiso 1 1 calc R . .
O10' O -0.0069(3) 0.8113(3) 0.8703(3) 0.0526(8) Uani 1 1 d . . .
O11' O 0.1673(4) 0.8423(4) 0.8092(4) 0.0704(13) Uani 1 1 d . . .
C41' C 0.0625(5) 0.8614(5) 0.8561(5) 0.0526(14) Uani 1 1 d . . .
C42' C 0.0202(5) 0.9540(5) 0.8988(5) 0.0488(13) Uani 1 1 d . . .
H42' H 0.0328 1.0155 0.8398 0.059 Uiso 1 1 calc R . .
C43' C 0.0775(5) 0.9556(5) 0.9642(5) 0.0650(14) Uani 1 1 d . . .
H43D H 0.0557 0.9028 1.0283 0.098 Uiso 1 1 calc R . .
H43E H 0.0554 1.0208 0.9779 0.098 Uiso 1 1 calc R . .
H43F H 0.1583 0.9443 0.9284 0.098 Uiso 1 1 calc R . .
H1N H 0.798(4) 0.416(4) 0.444(4) 0.019(12) Uiso 1 1 d . . .
H2N H 0.948(4) 0.355(4) 0.482(4) 0.034(13) Uiso 1 1 d . . .
H3N H 0.698(7) 0.252(7) 0.474(6) 0.10(2) Uiso 1 1 d . . .
H4N H 0.812(6) 0.387(5) 0.274(5) 0.062(18) Uiso 1 1 d . . .
H1'N H 0.245(5) 0.734(5) 0.750(4) 0.049(15) Uiso 1 1 d . . .
H2'N H 0.077(4) 0.764(4) 0.755(4) 0.034(11) Uiso 1 1 d . . .
H3'N H 0.310(4) 0.890(4) 0.774(3) 0.030(10) Uiso 1 1 d . . .
H4'N H 0.265(6) 0.714(5) 0.936(5) 0.04(2) Uiso 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
Cl1 C2 1.759(5) . ?
Cl2 C14 1.756(7) . ?
O1 C8 1.381(6) . ?
O1 C7 1.431(7) . ?
O2 C10 1.219(7) . ?
O3 C17 1.149(9) . ?
O4 C19 1.219(8) . ?
O5 C29 1.398(12) . ?
O5 C28 1.427(12) . ?
O6 C30 1.406(12) . ?
O6 C31 1.461(12) . ?
O7 C33 1.387(12) . ?
O7 C32 1.425(12) . ?
O8 C34 1.393(12) . ?
O8 C35 1.442(14) . ?
O9 C37 1.451(14) . ?
O9 C36 1.466(14) . ?
N1 C10 1.366(8) . ?
N1 C9 1.383(8) . ?
N1 H1N 0.64(5) . ?
N2 C10 1.350(8) . ?
N2 C11 1.398(8) . ?
N2 H2N 0.65(6) . ?
N3 C17 1.260(10) . ?
N3 C18 1.494(11) . ?
N3 H3N 1.07(8) . ?
N4 C19 1.351(9) . ?
N4 C20 1.413(9) . ?
N4 H4N 1.05(7) . ?
N5 C26 1.462(11) . ?
N5 C38 1.484(11) . ?
N5 C27 1.502(11) . ?
C1 C2 1.381(9) . ?
C1 C9 1.396(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(8) . ?
C4 C8 1.376(8) . ?
C4 C3 1.390(8) . ?
C4 C5 1.561(8) . ?
C3 H3 0.9300 . ?
C5 C39 1.523(9) . ?
C5 C40 1.531(9) . ?
C5 C6 1.534(9) . ?
C6 C7 1.519(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C19 1.523(9) . ?
C7 C17 1.558(10) . ?
C8 C9 1.410(7) . ?
C11 C16 1.390(9) . ?
C11 C12 1.395(8) . ?
C12 C13 1.386(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(9) . ?
C15 C16 1.385(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C25 1.369(11) . ?
C20 C21 1.382(10) . ?
C21 C22 1.365(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(13) . ?
C22 C26 1.525(11) . ?
C23 C24 1.329(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.492(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.430(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.356(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.521(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.424(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.474(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N6 C42 1.460(9) . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
O10 C41 1.134(9) . ?
O11 C41 1.187(8) . ?
C41 C42 1.514(9) . ?
C42 C43 1.503(12) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Cl1' C2' 1.730(6) . ?
Cl2' C14' 1.739(6) . ?
O1' C8' 1.385(6) . ?
O1' C7' 1.450(6) . ?
O2' C10' 1.221(7) . ?
O3' C17' 1.230(8) . ?
O4' C19' 1.225(8) . ?
O5' C28' 1.372(11) . ?
O5' C29' 1.437(10) . ?
O6' C31' 1.367(14) . ?
O6' C30' 1.379(12) . ?
O7' C32' 1.267(16) . ?
O7' C33' 1.348(18) . ?
O8' C35' 1.346(18) . ?
O8' C34' 1.423(15) . ?
O9' C37' 1.375(11) . ?
O9' C36' 1.397(12) . ?
N1' C10' 1.366(7) . ?
N1' C9' 1.420(7) . ?
N1' H1'N 1.04(6) . ?
N2' C10' 1.370(8) . ?
N2' C11' 1.401(8) . ?
N2' H2'N 1.08(5) . ?
N3' C17' 1.304(9) . ?
N3' C18' 1.427(10) . ?
N3' H3'N 0.86(5) . ?
N4' C19' 1.340(8) . ?
N4' C20' 1.425(8) . ?
N4' H4'N 0.65(7) . ?
N5' C27' 1.453(10) . ?
N5' C26' 1.476(10) . ?
N5' C38' 1.477(9) . ?
C1' C9' 1.386(8) . ?
C1' C2' 1.399(9) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.379(9) . ?
C3' C4' 1.403(8) . ?
C3' H3' 0.9300 . ?
C4' C8' 1.389(8) . ?
C4' C5' 1.482(8) . ?
C5' C6' 1.515(9) . ?
C5' C40' 1.538(8) . ?
C5' C39' 1.563(9) . ?
C6' C7' 1.522(8) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' C17' 1.544(9) . ?
C7' C19' 1.556(8) . ?
C8' C9' 1.404(7) . ?
C11' C12' 1.392(8) . ?
C11' C16' 1.399(9) . ?
C12' C13' 1.367(9) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.368(10) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.397(9) . ?
C15' C16' 1.365(10) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C20' C25' 1.382(10) . ?
C20' C21' 1.396(9) . ?
C21' C22' 1.406(9) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.395(12) . ?
C22' C26' 1.487(11) . ?
C23' C24' 1.378(14) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.378(13) . ?
C24' H24' 0.9300 . ?
C25' H25' 0.9300 . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' C28' 1.509(13) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' C30' 1.502(15) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C32' 1.455(16) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.46(3) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.434(19) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' C38' 1.521(12) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
N6' C42' 1.503(7) . ?
N6' H6'3 0.8900 . ?
N6' H6'4 0.8900 . ?
N6' H6'5 0.8900 . ?
O10' C41' 1.220(7) . ?
O11' C41' 1.251(8) . ?
C41' C42' 1.531(8) . ?
C42' C43' 1.493(8) . ?
C42' H42' 0.9800 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 119.9(4) . . ?
C29 O5 C28 113.2(7) . . ?
C30 O6 C31 113.2(9) . . ?
C33 O7 C32 116.5(8) . . ?
C34 O8 C35 112.9(8) . . ?
C37 O9 C36 108.3(8) . . ?
C10 N1 C9 127.8(5) . . ?
C10 N1 H1N 118(5) . . ?
C9 N1 H1N 114(5) . . ?
C10 N2 C11 128.5(5) . . ?
C10 N2 H2N 113(5) . . ?
C11 N2 H2N 118(5) . . ?
C17 N3 C18 124.3(7) . . ?
C17 N3 H3N 107(5) . . ?
C18 N3 H3N 127(5) . . ?
C19 N4 C20 129.3(6) . . ?
C19 N4 H4N 116(3) . . ?
C20 N4 H4N 114(3) . . ?
C26 N5 C38 112.1(7) . . ?
C26 N5 C27 105.6(7) . . ?
C38 N5 C27 110.7(6) . . ?
C2 C1 C9 118.1(5) . . ?
C2 C1 H1 120.9 . . ?
C9 C1 H1 120.9 . . ?
C3 C2 C1 123.4(5) . . ?
C3 C2 Cl1 119.4(5) . . ?
C1 C2 Cl1 117.3(4) . . ?
C8 C4 C3 118.6(5) . . ?
C8 C4 C5 120.6(5) . . ?
C3 C4 C5 120.8(5) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C39 C5 C40 109.8(6) . . ?
C39 C5 C6 114.1(5) . . ?
C40 C5 C6 107.1(5) . . ?
C39 C5 C4 108.8(5) . . ?
C40 C5 C4 109.9(5) . . ?
C6 C5 C4 107.1(5) . . ?
C7 C6 C5 114.9(5) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 C6 111.4(4) . . ?
O1 C7 C19 110.8(4) . . ?
C6 C7 C19 113.0(5) . . ?
O1 C7 C17 106.3(5) . . ?
C6 C7 C17 106.3(5) . . ?
C19 C7 C17 108.8(5) . . ?
C4 C8 O1 124.1(5) . . ?
C4 C8 C9 121.9(5) . . ?
O1 C8 C9 113.9(5) . . ?
N1 C9 C1 123.1(5) . . ?
N1 C9 C8 118.4(5) . . ?
C1 C9 C8 118.4(5) . . ?
O2 C10 N2 121.6(5) . . ?
O2 C10 N1 122.5(6) . . ?
N2 C10 N1 115.8(5) . . ?
C16 C11 C12 118.0(6) . . ?
C16 C11 N2 118.6(5) . . ?
C12 C11 N2 123.4(5) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 Cl2 120.5(5) . . ?
C15 C14 Cl2 118.0(6) . . ?
C14 C15 C16 118.4(7) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
O3 C17 N3 120.6(8) . . ?
O3 C17 C7 121.0(7) . . ?
N3 C17 C7 118.2(6) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 N4 124.0(6) . . ?
O4 C19 C7 122.0(6) . . ?
N4 C19 C7 114.0(5) . . ?
C25 C20 C21 119.2(7) . . ?
C25 C20 N4 123.8(7) . . ?
C21 C20 N4 116.9(6) . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.0(8) . . ?
C21 C22 C26 119.2(7) . . ?
C23 C22 C26 122.8(7) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.7(9) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N5 C26 C22 114.0(6) . . ?
N5 C26 H26A 108.7 . . ?
C22 C26 H26A 108.7 . . ?
N5 C26 H26B 108.7 . . ?
C22 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 N5 114.5(7) . . ?
C28 C27 H27A 108.6 . . ?
N5 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
N5 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
O5 C28 C27 109.5(7) . . ?
O5 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O5 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O5 C29 C30 111.8(8) . . ?
O5 C29 H29A 109.2 . . ?
C30 C29 H29A 109.3 . . ?
O5 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O6 C30 C29 110.3(9) . . ?
O6 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O6 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 O6 111.8(10) . . ?
C32 C31 H31A 109.2 . . ?
O6 C31 H31A 109.2 . . ?
C32 C31 H31B 109.3 . . ?
O6 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 O7 113.8(9) . . ?
C31 C32 H32A 108.8 . . ?
O7 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
O7 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
O7 C33 C34 109.7(8) . . ?
O7 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O7 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O8 C34 C33 108.1(9) . . ?
O8 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O8 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 O8 108.5(10) . . ?
C36 C35 H35A 110.0 . . ?
O8 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
O8 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 O9 110.5(9) . . ?
C35 C36 H36A 109.5 . . ?
O9 C36 H36A 109.5 . . ?
C35 C36 H36B 109.6 . . ?
O9 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O9 C37 C38 108.9(9) . . ?
O9 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O9 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 N5 118.5(8) . . ?
C37 C38 H38A 107.7 . . ?
N5 C38 H38A 107.7 . . ?
C37 C38 H38B 107.7 . . ?
N5 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
C5 C39 H39A 109.5 . . ?
C5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C40 H40A 109.5 . . ?
C5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 N6 H6C 109.5 . . ?
C42 N6 H6D 109.5 . . ?
H6C N6 H6D 109.5 . . ?
C42 N6 H6E 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
O10 C41 O11 124.4(7) . . ?
O10 C41 C42 115.0(6) . . ?
O11 C41 C42 120.5(6) . . ?
N6 C42 C43 110.6(6) . . ?
N6 C42 C41 110.7(5) . . ?
C43 C42 C41 113.6(7) . . ?
N6 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C41 C42 H42 107.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8' O1' C7' 118.5(4) . . ?
C28' O5' C29' 112.6(7) . . ?
C31' O6' C30' 107.1(10) . . ?
C32' O7' C33' 115.3(15) . . ?
C35' O8' C34' 116.7(11) . . ?
C37' O9' C36' 113.9(7) . . ?
C10' N1' C9' 125.2(4) . . ?
C10' N1' H1'N 113(3) . . ?
C9' N1' H1'N 122(3) . . ?
C10' N2' C11' 126.3(5) . . ?
C10' N2' H2'N 122(3) . . ?
C11' N2' H2'N 112(3) . . ?
C17' N3' C18' 120.3(6) . . ?
C17' N3' H3'N 112(3) . . ?
C18' N3' H3'N 126(3) . . ?
C19' N4' C20' 127.9(6) . . ?
C19' N4' H4'N 116(6) . . ?
C20' N4' H4'N 115(6) . . ?
C27' N5' C26' 109.3(7) . . ?
C27' N5' C38' 109.6(6) . . ?
C26' N5' C38' 107.1(6) . . ?
C9' C1' C2' 118.8(5) . . ?
C9' C1' H1' 120.6 . . ?
C2' C1' H1' 120.6 . . ?
C3' C2' C1' 121.5(5) . . ?
C3' C2' Cl1' 120.2(5) . . ?
C1' C2' Cl1' 118.3(4) . . ?
C2' C3' C4' 120.9(5) . . ?
C2' C3' H3' 119.6 . . ?
C4' C3' H3' 119.6 . . ?
C8' C4' C3' 117.0(5) . . ?
C8' C4' C5' 121.9(5) . . ?
C3' C4' C5' 121.1(5) . . ?
C4' C5' C6' 110.1(5) . . ?
C4' C5' C40' 113.8(5) . . ?
C6' C5' C40' 106.1(5) . . ?
C4' C5' C39' 109.5(5) . . ?
C6' C5' C39' 110.5(5) . . ?
C40' C5' C39' 106.8(5) . . ?
C5' C6' C7' 115.3(4) . . ?
C5' C6' H6'1 108.4 . . ?
C7' C6' H6'1 108.4 . . ?
C5' C6' H6'2 108.4 . . ?
C7' C6' H6'2 108.4 . . ?
H6'1 C6' H6'2 107.5 . . ?
O1' C7' C6' 112.3(4) . . ?
O1' C7' C17' 106.6(4) . . ?
C6' C7' C17' 110.2(4) . . ?
O1' C7' C19' 109.5(4) . . ?
C6' C7' C19' 111.4(5) . . ?
C17' C7' C19' 106.7(5) . . ?
O1' C8' C4' 123.6(5) . . ?
O1' C8' C9' 113.7(5) . . ?
C4' C8' C9' 122.7(5) . . ?
C1' C9' C8' 119.0(5) . . ?
C1' C9' N1' 123.0(5) . . ?
C8' C9' N1' 117.9(5) . . ?
O2' C10' N1' 123.8(5) . . ?
O2' C10' N2' 123.6(5) . . ?
N1' C10' N2' 112.7(4) . . ?
C12' C11' N2' 125.8(5) . . ?
C12' C11' C16' 117.6(6) . . ?
N2' C11' C16' 116.6(5) . . ?
C13' C12' C11' 121.2(6) . . ?
C13' C12' H12' 119.4 . . ?
C11' C12' H12' 119.4 . . ?
C14' C13' C12' 120.3(5) . . ?
C14' C13' H13' 119.9 . . ?
C12' C13' H13' 119.9 . . ?
C13' C14' C15' 120.1(6) . . ?
C13' C14' Cl2' 120.3(5) . . ?
C15' C14' Cl2' 119.4(5) . . ?
C16' C15' C14' 119.2(6) . . ?
C16' C15' H15' 120.4 . . ?
C14' C15' H15' 120.4 . . ?
C15' C16' C11' 121.5(5) . . ?
C15' C16' H16' 119.3 . . ?
C11' C16' H16' 119.3 . . ?
O3' C17' N3' 123.4(6) . . ?
O3' C17' C7' 118.8(6) . . ?
N3' C17' C7' 117.7(5) . . ?
N3' C18' H18D 109.5 . . ?
N3' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N3' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
O4' C19' N4' 126.3(6) . . ?
O4' C19' C7' 119.6(5) . . ?
N4' C19' C7' 114.1(5) . . ?
C25' C20' C21' 120.1(6) . . ?
C25' C20' N4' 123.8(6) . . ?
C21' C20' N4' 116.1(6) . . ?
C20' C21' C22' 120.6(6) . . ?
C20' C21' H21' 119.7 . . ?
C22' C21' H21' 119.7 . . ?
C23' C22' C21' 118.0(7) . . ?
C23' C22' C26' 121.6(6) . . ?
C21' C22' C26' 120.5(6) . . ?
C24' C23' C22' 120.8(7) . . ?
C24' C23' H23' 119.6 . . ?
C22' C23' H23' 119.6 . . ?
C23' C24' C25' 121.1(7) . . ?
C23' C24' H24' 119.4 . . ?
C25' C24' H24' 119.4 . . ?
C24' C25' C20' 119.4(8) . . ?
C24' C25' H25' 120.3 . . ?
C20' C25' H25' 120.3 . . ?
N5' C26' C22' 115.6(6) . . ?
N5' C26' H26C 108.4 . . ?
C22' C26' H26C 108.4 . . ?
N5' C26' H26D 108.4 . . ?
C22' C26' H26D 108.4 . . ?
H26C C26' H26D 107.4 . . ?
N5' C27' C28' 115.6(7) . . ?
N5' C27' H27C 108.4 . . ?
C28' C27' H27C 108.4 . . ?
N5' C27' H27D 108.4 . . ?
C28' C27' H27D 108.4 . . ?
H27C C27' H27D 107.4 . . ?
O5' C28' C27' 109.4(8) . . ?
O5' C28' H28C 109.8 . . ?
C27' C28' H28C 109.8 . . ?
O5' C28' H28D 109.8 . . ?
C27' C28' H28D 109.8 . . ?
H28C C28' H28D 108.2 . . ?
O5' C29' C30' 110.7(7) . . ?
O5' C29' H29C 109.5 . . ?
C30' C29' H29C 109.5 . . ?
O5' C29' H29D 109.5 . . ?
C30' C29' H29D 109.5 . . ?
H29C C29' H29D 108.1 . . ?
O6' C30' C29' 109.3(8) . . ?
O6' C30' H30C 109.8 . . ?
C29' C30' H30C 109.8 . . ?
O6' C30' H30D 109.8 . . ?
C29' C30' H30D 109.8 . . ?
H30C C30' H30D 108.3 . . ?
O6' C31' C32' 112.4(11) . . ?
O6' C31' H31C 109.2 . . ?
C32' C31' H31C 109.2 . . ?
O6' C31' H31D 109.1 . . ?
C32' C31' H31D 109.1 . . ?
H31C C31' H31D 107.8 . . ?
O7' C32' C31' 121.5(13) . . ?
O7' C32' H32C 107.0 . . ?
C31' C32' H32C 107.0 . . ?
O7' C32' H32D 106.9 . . ?
C31' C32' H32D 106.9 . . ?
H32C C32' H32D 106.7 . . ?
O7' C33' C34' 109.8(14) . . ?
O7' C33' H33C 109.7 . . ?
C34' C33' H33C 109.7 . . ?
O7' C33' H33D 109.7 . . ?
C34' C33' H33D 109.7 . . ?
H33C C33' H33D 108.2 . . ?
O8' C34' C33' 110.2(14) . . ?
O8' C34' H34C 109.6 . . ?
C33' C34' H34C 109.6 . . ?
O8' C34' H34D 109.6 . . ?
C33' C34' H34D 109.6 . . ?
H34C C34' H34D 108.1 . . ?
O8' C35' C36' 112.9(12) . . ?
O8' C35' H35C 109.0 . . ?
C36' C35' H35C 109.0 . . ?
O8' C35' H35D 109.0 . . ?
C36' C35' H35D 109.0 . . ?
H35C C35' H35D 107.8 . . ?
O9' C36' C35' 110.9(9) . . ?
O9' C36' H36C 109.5 . . ?
C35' C36' H36C 109.5 . . ?
O9' C36' H36D 109.5 . . ?
C35' C36' H36D 109.4 . . ?
H36C C36' H36D 108.0 . . ?
O9' C37' C38' 113.9(6) . . ?
O9' C37' H37C 108.8 . . ?
C38' C37' H37C 108.8 . . ?
O9' C37' H37D 108.8 . . ?
C38' C37' H37D 108.8 . . ?
H37C C37' H37D 107.7 . . ?
N5' C38' C37' 116.3(7) . . ?
N5' C38' H38C 108.2 . . ?
C37' C38' H38C 108.2 . . ?
N5' C38' H38D 108.2 . . ?
C37' C38' H38D 108.2 . . ?
H38C C38' H38D 107.4 . . ?
C5' C39' H39D 109.5 . . ?
C5' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C5' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C5' C40' H40D 109.5 . . ?
C5' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C5' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42' N6' H6'3 109.5 . . ?
C42' N6' H6'4 109.5 . . ?
H6'3 N6' H6'4 109.5 . . ?
C42' N6' H6'5 109.5 . . ?
H6'3 N6' H6'5 109.5 . . ?
H6'4 N6' H6'5 109.5 . . ?
O10' C41' O11' 124.7(6) . . ?
O10' C41' C42' 118.5(5) . . ?
O11' C41' C42' 116.8(5) . . ?
C43' C42' N6' 109.6(5) . . ?
C43' C42' C41' 115.0(5) . . ?
N6' C42' C41' 108.6(4) . . ?
C43' C42' H42' 107.8 . . ?
N6' C42' H42' 107.8 . . ?
C41' C42' H42' 107.8 . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.863
_diffrn_reflns_theta_full        66.54
_diffrn_measured_fraction_theta_full 0.863
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_2fin
_database_code_depnum_ccdc_archive 'CCDC 1502525'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Cl2 N6 O11'
_chemical_formula_sum            'C42 H56 Cl2 N6 O11'
_chemical_formula_weight         891.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
_symmetry_space_group_name_Hall  P-1

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

_cell_length_a                   12.8657(4)
_cell_length_b                   14.2553(4)
_cell_length_c                   14.8313(4)
_cell_angle_alpha                95.487(2)
_cell_angle_beta                 114.669(2)
_cell_angle_gamma                107.436(2)
_cell_volume                     2280.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6905
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      66.69

_exptl_crystal_description       prismactic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12496
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         66.69
_reflns_number_total             6905
_reflns_number_gt                6087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_chemical_absolute_configuration rm

_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)+(0.0917P)²+1.3999P] 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         6905
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Cl1 Cl 0.13302(7) 0.23051(5) 0.09453(6) 0.0592(2) Uani 1 1 d . . .
Cl2 Cl -0.86089(6) -0.25819(6) -0.07530(7) 0.0715(3) Uani 1 1 d . . .
O1 O 0.05963(14) -0.16515(13) 0.19083(13) 0.0408(4) Uani 1 1 d . . .
O2 O -0.25551(18) -0.02745(18) 0.04316(19) 0.0678(6) Uani 1 1 d . . .
O3 O 0.1714(2) -0.35924(19) 0.1935(3) 0.0956(10) Uani 1 1 d . . .
O4 O 0.2870(2) -0.1922(2) 0.41791(17) 0.0681(6) Uani 1 1 d . . .
O5 O -0.4448(2) -0.3406(2) 0.41234(18) 0.0700(6) Uani 1 1 d . . .
O6 O -0.5301(2) -0.4613(2) 0.2147(2) 0.0842(7) Uani 1 1 d . . .
O7 O -0.4105(4) -0.5939(4) 0.2023(4) 0.1512(19) Uani 1 1 d . . .
O8 O -0.2593(8) -0.6019(4) 0.3976(4) 0.199(3) Uani 1 1 d . . .
O9 O -0.1347(3) -0.4446(2) 0.5731(2) 0.0977(9) Uani 1 1 d . . .
O10 O -0.2798(2) -0.25822(18) 0.27749(18) 0.0636(6) Uani 1 1 d . . .
O11 O -0.1593(3) -0.2783(2) 0.2129(2) 0.0782(7) Uani 1 1 d . . .
N1 N -0.12605(19) -0.10417(18) 0.12824(17) 0.0403(5) Uani 1 1 d . . .
N2 N -0.3253(2) -0.16401(19) 0.09906(19) 0.0494(6) Uani 1 1 d . . .
N3 N -0.0127(3) -0.3645(2) 0.1668(3) 0.0773(9) Uani 1 1 d . . .
N4 N 0.1197(2) -0.1501(2) 0.3838(2) 0.0516(6) Uani 1 1 d . . .
N5 N -0.1687(2) -0.2412(2) 0.57271(18) 0.0610(7) Uani 1 1 d . . .
C1 C 0.0009(2) 0.05408(18) 0.11182(18) 0.0390(5) Uani 1 1 d . . .
H1 H -0.0652 0.0751 0.0850 0.047 Uiso 1 1 calc R . .
C2 C 0.1154(2) 0.11443(19) 0.12728(19) 0.0415(5) Uani 1 1 d . . .
C3 C 0.2164(2) 0.0871(2) 0.16829(19) 0.0431(6) Uani 1 1 d . . .
H3 H 0.2930 0.1307 0.1791 0.052 Uiso 1 1 calc R . .
C4 C 0.2036(2) -0.00584(19) 0.19344(18) 0.0377(5) Uani 1 1 d . . .
C5 C 0.3138(2) -0.0369(2) 0.2426(2) 0.0435(6) Uani 1 1 d . . .
C6 C 0.2665(2) -0.1527(2) 0.2230(2) 0.0441(6) Uani 1 1 d . . .
H6A H 0.2427 -0.1819 0.1521 0.053 Uiso 1 1 calc R . .
H6B H 0.3339 -0.1715 0.2661 0.053 Uiso 1 1 calc R . .
C7 C 0.1582(2) -0.1998(2) 0.2426(2) 0.0423(6) Uani 1 1 d . . .
C8 C 0.0872(2) -0.06869(18) 0.17515(17) 0.0354(5) Uani 1 1 d . . .
C9 C -0.0148(2) -0.03903(18) 0.13677(17) 0.0355(5) Uani 1 1 d . . .
C10 C -0.2370(2) -0.09308(19) 0.08647(18) 0.0393(5) Uani 1 1 d . . .
C11 C -0.4510(2) -0.18043(19) 0.05713(19) 0.0404(5) Uani 1 1 d . . .
C12 C -0.5078(2) -0.1285(2) -0.0105(2) 0.0478(6) Uani 1 1 d . . .
H12 H -0.4613 -0.0770 -0.0280 0.057 Uiso 1 1 calc R . .
C13 C -0.6342(2) -0.1543(2) -0.0515(2) 0.0513(6) Uani 1 1 d . . .
H13 H -0.6726 -0.1200 -0.0968 0.062 Uiso 1 1 calc R . .
C14 C -0.7028(2) -0.2298(2) -0.0260(2) 0.0472(6) Uani 1 1 d . . .
C15 C -0.6487(2) -0.2803(2) 0.0421(2) 0.0535(7) Uani 1 1 d . . .
H15 H -0.6955 -0.3302 0.0607 0.064 Uiso 1 1 calc R . .
C16 C -0.5226(2) -0.2555(2) 0.0827(2) 0.0501(6) Uani 1 1 d . . .
H16 H -0.4851 -0.2900 0.1282 0.060 Uiso 1 1 calc R . .
C17 C 0.1051(3) -0.3163(2) 0.1981(2) 0.0519(7) Uani 1 1 d . . .
C18 C -0.0749(4) -0.4725(3) 0.1190(4) 0.1011(15) Uani 1 1 d . . .
H18A H -0.0639 -0.4879 0.0600 0.152 Uiso 1 1 calc R . .
H18B H -0.1614 -0.4922 0.0983 0.152 Uiso 1 1 calc R . .
H18C H -0.0408 -0.5092 0.1671 0.152 Uiso 1 1 calc R . .
C19 C 0.1961(2) -0.1800(2) 0.3582(2) 0.0463(6) Uani 1 1 d . . .
C20 C 0.1286(3) -0.1263(2) 0.4822(2) 0.0507(6) Uani 1 1 d . . .
C21 C 0.0210(3) -0.1376(2) 0.4871(2) 0.0515(6) Uani 1 1 d . . .
H21 H -0.0532 -0.1602 0.4266 0.062 Uiso 1 1 calc R . .
C22 C 0.0211(3) -0.1158(2) 0.5805(2) 0.0584(7) Uani 1 1 d . . .
C23 C 0.1333(3) -0.0784(3) 0.6691(3) 0.0790(11) Uani 1 1 d . . .
H23 H 0.1357 -0.0628 0.7324 0.095 Uiso 1 1 calc R . .
C24 C 0.2406(3) -0.0641(4) 0.6641(3) 0.0885(13) Uani 1 1 d . . .
H24 H 0.3153 -0.0371 0.7242 0.106 Uiso 1 1 calc R . .
C25 C 0.2399(3) -0.0891(3) 0.5715(3) 0.0704(9) Uani 1 1 d . . .
H25 H 0.3132 -0.0810 0.5692 0.084 Uiso 1 1 calc R . .
C26 C -0.0981(3) -0.1338(3) 0.5834(3) 0.0666(9) Uani 1 1 d . . .
H26A H -0.0808 -0.0930 0.6479 0.080 Uiso 1 1 calc R . .
H26B H -0.1494 -0.1104 0.5287 0.080 Uiso 1 1 calc R . .
C27 C -0.2831(3) -0.2471(4) 0.5773(3) 0.0869(13) Uani 1 1 d . . .
H27A H -0.2630 -0.1915 0.6324 0.104 Uiso 1 1 calc R . .
H27B H -0.3151 -0.3101 0.5938 0.104 Uiso 1 1 calc R . .
C28 C -0.3819(4) -0.2426(4) 0.4799(3) 0.0904(13) Uani 1 1 d . . .
H28A H -0.4390 -0.2203 0.4941 0.108 Uiso 1 1 calc R . .
H28B H -0.3455 -0.1946 0.4492 0.108 Uiso 1 1 calc R . .
C29 C -0.5477(3) -0.3433(4) 0.3227(3) 0.0841(11) Uani 1 1 d . . .
H29A H -0.5207 -0.2928 0.2896 0.101 Uiso 1 1 calc R . .
H29B H -0.6057 -0.3274 0.3411 0.101 Uiso 1 1 calc R . .
C30 C -0.6081(4) -0.4445(4) 0.2522(3) 0.0911(13) Uani 1 1 d . . .
H30A H -0.6267 -0.4957 0.2877 0.109 Uiso 1 1 calc R . .
H30B H -0.6850 -0.4496 0.1956 0.109 Uiso 1 1 calc R . .
C31 C -0.5878(6) -0.5518(5) 0.1374(5) 0.132(2) Uani 1 1 d . . .
H31A H -0.6378 -0.6038 0.1560 0.159 Uiso 1 1 calc R . .
H31B H -0.6429 -0.5411 0.0743 0.159 Uiso 1 1 calc R . .
C32 C -0.5158(9) -0.5840(9) 0.1207(8) 0.268(9) Uani 1 1 d . . .
H32A H -0.4841 -0.5401 0.0845 0.321 Uiso 1 1 calc R . .
H32B H -0.5655 -0.6506 0.0731 0.321 Uiso 1 1 calc R . .
C33 C -0.4308(15) -0.6767(6) 0.2251(9) 0.257(9) Uani 1 1 d . . .
H33A H -0.4657 -0.7316 0.1645 0.308 Uiso 1 1 calc R . .
H33B H -0.4900 -0.6861 0.2511 0.308 Uiso 1 1 calc R . .
C34 C -0.3098(13) -0.6797(5) 0.3074(7) 0.223(6) Uani 1 1 d . . .
H34A H -0.3260 -0.7454 0.3233 0.267 Uiso 1 1 calc R . .
H34B H -0.2509 -0.6709 0.2811 0.267 Uiso 1 1 calc R . .
C35 C -0.1656(8) -0.6062(5) 0.4857(7) 0.159(3) Uani 1 1 d . . .
H35A H -0.0870 -0.5772 0.4859 0.190 Uiso 1 1 calc R . .
H35B H -0.1800 -0.6763 0.4891 0.190 Uiso 1 1 calc R . .
C36 C -0.1638(7) -0.5498(5) 0.5718(5) 0.144(3) Uani 1 1 d . . .
H36A H -0.2439 -0.5779 0.5692 0.173 Uiso 1 1 calc R . .
H36B H -0.1031 -0.5565 0.6346 0.173 Uiso 1 1 calc R . .
C37 C -0.1437(5) -0.3873(4) 0.6511(3) 0.1025(15) Uani 1 1 d . . .
H37A H -0.0977 -0.4000 0.7164 0.123 Uiso 1 1 calc R . .
H37B H -0.2294 -0.4085 0.6362 0.123 Uiso 1 1 calc R . .
C38 C -0.0937(4) -0.2761(3) 0.6579(2) 0.0752(10) Uani 1 1 d . . .
H38A H -0.0834 -0.2387 0.7212 0.090 Uiso 1 1 calc R . .
H38B H -0.0125 -0.2586 0.6625 0.090 Uiso 1 1 calc R . .
C39 C 0.3876(3) 0.0174(2) 0.3575(2) 0.0583(7) Uani 1 1 d . . .
H39A H 0.4261 0.0889 0.3659 0.088 Uiso 1 1 calc R . .
H39B H 0.4497 -0.0094 0.3909 0.088 Uiso 1 1 calc R . .
H39C H 0.3329 0.0067 0.3873 0.088 Uiso 1 1 calc R . .
N6 N -0.2657(2) -0.40246(18) 0.37509(18) 0.0515(5) Uani 1 1 d . . .
H6C H -0.2359 -0.3489 0.4272 0.077 Uiso 1 1 calc R . .
H6D H -0.2605 -0.4567 0.3990 0.077 Uiso 1 1 calc R . .
H6E H -0.3443 -0.4142 0.3329 0.077 Uiso 1 1 calc R . .
C40 C 0.3996(3) -0.0085(3) 0.1941(3) 0.0582(7) Uani 1 1 d . . .
H40A H 0.3525 -0.0345 0.1210 0.087 Uiso 1 1 calc R . .
H40B H 0.4615 -0.0374 0.2202 0.087 Uiso 1 1 calc R . .
H40C H 0.4387 0.0641 0.2108 0.087 Uiso 1 1 calc R . .
C41 C -0.2149(2) -0.2998(2) 0.2645(2) 0.0494(6) Uani 1 1 d . . .
C42 C -0.1937(3) -0.3820(2) 0.3193(2) 0.0543(7) Uani 1 1 d . . .
H42A H -0.2172 -0.4438 0.2696 0.065 Uiso 1 1 calc R . .
H42B H -0.1067 -0.3606 0.3671 0.065 Uiso 1 1 calc R . .
H1N H -0.123(3) -0.149(3) 0.146(2) 0.041(8) Uiso 1 1 d . . .
H2N H -0.295(3) -0.195(3) 0.151(3) 0.072(10) Uiso 1 1 d . . .
H4N H 0.061(3) -0.153(2) 0.341(2) 0.044(9) Uiso 1 1 d . . .
H3N H -0.050(4) -0.331(3) 0.174(3) 0.080(13) Uiso 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
Cl1 C2 1.745(2) . ?
Cl2 C14 1.744(3) . ?
O1 C8 1.382(3) . ?
O1 C7 1.442(3) . ?
O2 C10 1.211(3) . ?
O3 C17 1.209(4) . ?
O4 C19 1.212(3) . ?
O5 C28 1.411(5) . ?
O5 C29 1.419(4) . ?
O6 C30 1.399(5) . ?
O6 C31 1.401(6) . ?
O7 C33 1.241(11) . ?
O7 C32 1.449(10) . ?
O8 C35 1.383(9) . ?
O8 C34 1.415(8) . ?
O9 C37 1.416(6) . ?
O9 C36 1.429(6) . ?
O10 C41 1.222(4) . ?
O11 C41 1.250(4) . ?
N1 C10 1.365(3) . ?
N1 C9 1.399(3) . ?
N1 H1N 0.71(3) . ?
N2 C10 1.368(3) . ?
N2 C11 1.401(3) . ?
N2 H2N 0.93(4) . ?
N3 C17 1.309(4) . ?
N3 C18 1.447(5) . ?
N3 H3N 0.81(4) . ?
N4 C19 1.350(4) . ?
N4 C20 1.414(4) . ?
N4 H4N 0.74(3) . ?
N5 C38 1.472(5) . ?
N5 C27 1.479(4) . ?
N5 C26 1.481(5) . ?
C1 C2 1.372(4) . ?
C1 C9 1.391(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C8 1.389(3) . ?
C4 C5 1.521(3) . ?
C5 C6 1.529(4) . ?
C5 C40 1.533(4) . ?
C5 C39 1.536(4) . ?
C6 C7 1.514(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C19 1.545(4) . ?
C7 C17 1.547(4) . ?
C8 C9 1.407(3) . ?
C11 C16 1.384(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(4) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.378(4) . ?
C20 C25 1.384(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(5) . ?
C22 C26 1.498(5) . ?
C23 C24 1.368(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.497(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.464(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.245(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.542(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.429(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.497(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N6 C42 1.467(4) . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.516(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 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
C8 O1 C7 119.51(18) . . ?
C28 O5 C29 110.7(3) . . ?
C30 O6 C31 112.5(4) . . ?
C33 O7 C32 115.5(10) . . ?
C35 O8 C34 117.9(6) . . ?
C37 O9 C36 113.9(4) . . ?
C10 N1 C9 126.9(2) . . ?
C10 N1 H1N 119(2) . . ?
C9 N1 H1N 114(2) . . ?
C10 N2 C11 127.3(2) . . ?
C10 N2 H2N 115(2) . . ?
C11 N2 H2N 116(2) . . ?
C17 N3 C18 122.5(3) . . ?
C17 N3 H3N 117(3) . . ?
C18 N3 H3N 121(3) . . ?
C19 N4 C20 128.1(3) . . ?
C19 N4 H4N 117(2) . . ?
C20 N4 H4N 115(2) . . ?
C38 N5 C27 109.4(3) . . ?
C38 N5 C26 109.1(3) . . ?
C27 N5 C26 108.4(3) . . ?
C2 C1 C9 119.0(2) . . ?
C2 C1 H1 120.5 . . ?
C9 C1 H1 120.5 . . ?
C1 C2 C3 122.5(2) . . ?
C1 C2 Cl1 118.4(2) . . ?
C3 C2 Cl1 119.13(19) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C8 C4 C3 118.0(2) . . ?
C8 C4 C5 120.6(2) . . ?
C3 C4 C5 121.4(2) . . ?
C4 C5 C6 108.46(19) . . ?
C4 C5 C40 111.9(2) . . ?
C6 C5 C40 106.4(2) . . ?
C4 C5 C39 109.0(2) . . ?
C6 C5 C39 112.6(2) . . ?
C40 C5 C39 108.5(2) . . ?
C7 C6 C5 115.4(2) . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 C6 111.7(2) . . ?
O1 C7 C19 109.8(2) . . ?
C6 C7 C19 112.3(2) . . ?
O1 C7 C17 106.6(2) . . ?
C6 C7 C17 108.6(2) . . ?
C19 C7 C17 107.6(2) . . ?
O1 C8 C4 124.2(2) . . ?
O1 C8 C9 113.84(19) . . ?
C4 C8 C9 122.0(2) . . ?
C1 C9 N1 123.6(2) . . ?
C1 C9 C8 118.6(2) . . ?
N1 C9 C8 117.8(2) . . ?
O2 C10 N1 123.7(2) . . ?
O2 C10 N2 123.5(2) . . ?
N1 C10 N2 112.7(2) . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 N2 117.1(2) . . ?
C12 C11 N2 124.1(2) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 Cl2 119.7(2) . . ?
C15 C14 Cl2 119.0(2) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 121.6(3) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O3 C17 N3 122.6(3) . . ?
O3 C17 C7 120.3(3) . . ?
N3 C17 C7 117.1(2) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 N4 125.1(3) . . ?
O4 C19 C7 120.5(2) . . ?
N4 C19 C7 114.3(2) . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 N4 117.5(3) . . ?
C25 C20 N4 122.8(3) . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C26 121.8(3) . . ?
C21 C22 C26 120.0(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 118.9(3) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
N5 C26 C22 114.6(3) . . ?
N5 C26 H26A 108.6 . . ?
C22 C26 H26A 108.6 . . ?
N5 C26 H26B 108.6 . . ?
C22 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N5 C27 C28 114.0(3) . . ?
N5 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N5 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
O5 C28 C27 108.3(4) . . ?
O5 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O5 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O5 C29 C30 109.5(4) . . ?
O5 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O5 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O6 C30 C29 109.5(3) . . ?
O6 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O6 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 O6 114.7(6) . . ?
C32 C31 H31A 108.6 . . ?
O6 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
O6 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 O7 122.4(10) . . ?
C31 C32 H32A 106.7 . . ?
O7 C32 H32A 106.7 . . ?
C31 C32 H32B 106.7 . . ?
O7 C32 H32B 106.7 . . ?
H32A C32 H32B 106.6 . . ?
O7 C33 C34 110.1(10) . . ?
O7 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O7 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O8 C34 C33 110.4(7) . . ?
O8 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O8 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O8 C35 C36 107.9(6) . . ?
O8 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O8 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O9 C36 C35 111.7(5) . . ?
O9 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
O9 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O9 C37 C38 110.7(3) . . ?
O9 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N5 C38 C37 116.1(3) . . ?
N5 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
N5 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C5 C39 H39A 109.5 . . ?
C5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 N6 H6C 109.5 . . ?
C42 N6 H6D 109.5 . . ?
H6C N6 H6D 109.5 . . ?
C42 N6 H6E 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C5 C40 H40A 109.5 . . ?
C5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 O11 126.1(3) . . ?
O10 C41 C42 118.0(2) . . ?
O11 C41 C42 115.8(3) . . ?
N6 C42 C41 111.0(2) . . ?
N6 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N6 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_theta_full        66.69
_diffrn_measured_fraction_theta_full 0.856
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.048
