# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_e:\140414e\work\mo_140414e_0m
_database_code_depnum_ccdc_archive 'CCDC 1007294'
_audit_update_record             
;
2014-06-09 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H48 N6 O5'
_chemical_formula_weight         1053.14

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.2726(17)
_cell_length_b                   15.102(2)
_cell_length_c                   15.213(2)
_cell_angle_alpha                90.795(2)
_cell_angle_beta                 101.799(2)
_cell_angle_gamma                93.906(2)
_cell_volume                     2752.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3325
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.88

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9903
_exptl_absorpt_correction_T_max  0.9919
_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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20080
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.49
_reflns_number_total             10092
_reflns_number_gt                6288
_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)+(0.0849P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10092
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.5303(2) 0.35861(16) 0.40350(16) 0.0191(5) Uani 1 1 d . . .
C2 C 0.5585(2) 0.38846(16) 0.32326(17) 0.0206(6) Uani 1 1 d . . .
C3 C 0.4893(2) 0.35696(17) 0.24353(17) 0.0234(6) Uani 1 1 d . . .
H3 H 0.5044 0.3762 0.1877 0.028 Uiso 1 1 calc R . .
C4 C 0.3985(2) 0.29781(17) 0.24471(16) 0.0204(6) Uani 1 1 d . . .
C5 C 0.3835(2) 0.26992(16) 0.32938(17) 0.0199(6) Uani 1 1 d . . .
C6 C 0.6545(2) 0.44931(18) 0.32556(18) 0.0254(6) Uani 1 1 d . . .
C7 C 0.3162(2) 0.27069(18) 0.16626(18) 0.0263(6) Uani 1 1 d . . .
C8 C 0.5722(2) 0.36678(16) 0.56453(17) 0.0214(6) Uani 1 1 d . . .
C9 C 0.6598(2) 0.33782(17) 0.62664(17) 0.0227(6) Uani 1 1 d . . .
H9 H 0.7312 0.3351 0.6122 0.027 Uiso 1 1 calc R . .
C10 C 0.6428(2) 0.31283(16) 0.71006(16) 0.0197(6) Uani 1 1 d . . .
H10 H 0.7030 0.2930 0.7531 0.024 Uiso 1 1 calc R . .
C11 C 0.5377(2) 0.31642(16) 0.73181(16) 0.0199(6) Uani 1 1 d . . .
C12 C 0.4526(2) 0.34954(17) 0.66916(17) 0.0214(6) Uani 1 1 d . . .
H12 H 0.3816 0.3542 0.6839 0.026 Uiso 1 1 calc R . .
C13 C 0.4690(2) 0.37597(16) 0.58547(17) 0.0200(6) Uani 1 1 d . . .
H13 H 0.4106 0.3998 0.5436 0.024 Uiso 1 1 calc R . .
C14 C 0.5146(2) 0.28463(17) 0.81916(16) 0.0195(6) Uani 1 1 d . . .
C15 C 0.5503(2) 0.20790(17) 0.85604(16) 0.0205(6) Uani 1 1 d . . .
C16 C 0.6079(2) 0.14176(16) 0.81147(17) 0.0220(6) Uani 1 1 d . . .
C17 C 0.5669(2) 0.11321(19) 0.72235(19) 0.0319(7) Uani 1 1 d . . .
H17 H 0.5019 0.1369 0.6887 0.038 Uiso 1 1 calc R . .
C18 C 0.6209(3) 0.0499(2) 0.6824(2) 0.0392(8) Uani 1 1 d . . .
H18 H 0.5920 0.0305 0.6220 0.047 Uiso 1 1 calc R . .
C19 C 0.7155(3) 0.01580(19) 0.7299(2) 0.0365(7) Uani 1 1 d . . .
H19 H 0.7528 -0.0262 0.7020 0.044 Uiso 1 1 calc R . .
C20 C 0.7566(2) 0.04260(17) 0.81850(19) 0.0280(6) Uani 1 1 d . . .
H20 H 0.8216 0.0186 0.8517 0.034 Uiso 1 1 calc R . .
C21 C 0.7024(2) 0.10476(17) 0.85881(18) 0.0228(6) Uani 1 1 d . . .
H21 H 0.7305 0.1223 0.9199 0.027 Uiso 1 1 calc R . .
C22 C 0.5310(2) 0.18140(17) 0.94632(17) 0.0236(6) Uani 1 1 d . . .
C23 C 0.5845(2) 0.22653(19) 1.02466(18) 0.0301(7) Uani 1 1 d . . .
H23 H 0.6346 0.2768 1.0222 0.036 Uiso 1 1 calc R . .
C24 C 0.5647(3) 0.1981(2) 1.1074(2) 0.0416(8) Uani 1 1 d . . .
H24 H 0.6040 0.2277 1.1613 0.050 Uiso 1 1 calc R . .
C25 C 0.4884(3) 0.1274(2) 1.1114(2) 0.0418(8) Uani 1 1 d . . .
H25 H 0.4737 0.1097 1.1678 0.050 Uiso 1 1 calc R . .
C26 C 0.4342(3) 0.0831(2) 1.0344(2) 0.0374(7) Uani 1 1 d . . .
H26 H 0.3808 0.0351 1.0368 0.045 Uiso 1 1 calc R . .
C27 C 0.4574(2) 0.10851(18) 0.95217(19) 0.0297(7) Uani 1 1 d . . .
H27 H 0.4224 0.0755 0.8991 0.036 Uiso 1 1 calc R . .
C28 C 0.4431(2) 0.34150(17) 0.86150(16) 0.0193(6) Uani 1 1 d . . .
C29 C 0.4684(2) 0.43250(17) 0.87398(16) 0.0219(6) Uani 1 1 d . . .
H29 H 0.5350 0.4584 0.8594 0.026 Uiso 1 1 calc R . .
C30 C 0.3980(2) 0.48613(17) 0.90729(16) 0.0208(6) Uani 1 1 d . . .
H30 H 0.4161 0.5482 0.9158 0.025 Uiso 1 1 calc R . .
C31 C 0.3013(2) 0.44821(17) 0.92797(16) 0.0197(6) Uani 1 1 d . . .
C32 C 0.2747(2) 0.35826(17) 0.91933(17) 0.0236(6) Uani 1 1 d . . .
H32 H 0.2092 0.3326 0.9359 0.028 Uiso 1 1 calc R . .
C33 C 0.3466(2) 0.30599(18) 0.88558(18) 0.0252(6) Uani 1 1 d . . .
H33 H 0.3289 0.2437 0.8788 0.030 Uiso 1 1 calc R . .
C34 C 0.1257(2) 0.51106(17) 0.92192(16) 0.0195(6) Uani 1 1 d . . .
C35 C 0.0700(2) 0.58264(16) 0.94752(17) 0.0215(6) Uani 1 1 d . . .
C36 C -0.0409(2) 0.58688(17) 0.90728(18) 0.0239(6) Uani 1 1 d . . .
H36 H -0.0811 0.6344 0.9224 0.029 Uiso 1 1 calc R . .
C37 C -0.0939(2) 0.52205(17) 0.84489(18) 0.0244(6) Uani 1 1 d . . .
C38 C -0.0294(2) 0.45388(16) 0.82447(17) 0.0203(6) Uani 1 1 d . . .
C39 C 0.1272(2) 0.64825(18) 1.01326(19) 0.0251(6) Uani 1 1 d . . .
C40 C -0.2088(2) 0.52162(19) 0.8034(2) 0.0369(8) Uani 1 1 d . . .
C41 C -0.0203(2) 0.32151(16) 0.73901(17) 0.0200(6) Uani 1 1 d . . .
C42 C 0.0716(2) 0.34035(17) 0.70209(17) 0.0225(6) Uani 1 1 d . . .
H42 H 0.0995 0.4000 0.6974 0.027 Uiso 1 1 calc R . .
C43 C 0.1224(2) 0.27037(17) 0.67190(17) 0.0223(6) Uani 1 1 d . . .
H43 H 0.1864 0.2826 0.6467 0.027 Uiso 1 1 calc R . .
C44 C 0.0823(2) 0.18216(16) 0.67737(16) 0.0184(5) Uani 1 1 d . . .
C45 C -0.0124(2) 0.16641(16) 0.71426(16) 0.0196(6) Uani 1 1 d . . .
H45 H -0.0425 0.1072 0.7175 0.024 Uiso 1 1 calc R . .
C46 C -0.0632(2) 0.23580(17) 0.74609(17) 0.0212(6) Uani 1 1 d . . .
H46 H -0.1264 0.2245 0.7724 0.025 Uiso 1 1 calc R . .
C47 C 0.13879(19) 0.10948(16) 0.63969(16) 0.0174(5) Uani 1 1 d . . .
C48 C 0.1510(2) 0.02750(16) 0.67584(16) 0.0189(5) Uani 1 1 d . . .
C49 C 0.1211(2) 0.00180(17) 0.76294(17) 0.0219(6) Uani 1 1 d . . .
C50 C 0.1633(2) 0.0504(2) 0.84224(18) 0.0306(7) Uani 1 1 d . . .
H50 H 0.2105 0.1029 0.8416 0.037 Uiso 1 1 calc R . .
C51 C 0.1365(3) 0.0223(2) 0.92308(19) 0.0396(8) Uani 1 1 d . . .
H51 H 0.1655 0.0556 0.9772 0.048 Uiso 1 1 calc R . .
C52 C 0.0680(3) -0.0537(2) 0.9241(2) 0.0419(8) Uani 1 1 d . . .
H52 H 0.0506 -0.0731 0.9791 0.050 Uiso 1 1 calc R . .
C53 C 0.0251(3) -0.1011(2) 0.8463(2) 0.0419(8) Uani 1 1 d . . .
H53 H -0.0234 -0.1527 0.8470 0.050 Uiso 1 1 calc R . .
C54 C 0.0521(2) -0.07393(19) 0.76636(19) 0.0328(7) Uani 1 1 d . . .
H54 H 0.0227 -0.1080 0.7128 0.039 Uiso 1 1 calc R . .
C55 C 0.2023(2) -0.04336(17) 0.63138(16) 0.0202(6) Uani 1 1 d . . .
C56 C 0.1629(2) -0.07032(17) 0.54200(17) 0.0224(6) Uani 1 1 d . . .
H56 H 0.0980 -0.0462 0.5088 0.027 Uiso 1 1 calc R . .
C57 C 0.2161(2) -0.13134(18) 0.50043(18) 0.0273(6) Uani 1 1 d . . .
H57 H 0.1881 -0.1486 0.4392 0.033 Uiso 1 1 calc R . .
C58 C 0.3108(2) -0.16736(19) 0.54880(19) 0.0340(7) Uani 1 1 d . . .
H58 H 0.3494 -0.2080 0.5205 0.041 Uiso 1 1 calc R . .
C59 C 0.3482(2) -0.1433(2) 0.63854(18) 0.0340(7) Uani 1 1 d . . .
H59 H 0.4122 -0.1683 0.6720 0.041 Uiso 1 1 calc R . .
C60 C 0.2937(2) -0.08326(17) 0.68036(18) 0.0267(6) Uani 1 1 d . . .
H60 H 0.3187 -0.0692 0.7426 0.032 Uiso 1 1 calc R . .
C61 C 0.18404(19) 0.13463(16) 0.55839(16) 0.0170(5) Uani 1 1 d . . .
C62 C 0.1168(2) 0.17707(17) 0.48815(17) 0.0223(6) Uani 1 1 d . . .
H62 H 0.0425 0.1878 0.4919 0.027 Uiso 1 1 calc R . .
C63 C 0.1569(2) 0.20337(17) 0.41374(17) 0.0227(6) Uani 1 1 d . . .
H63 H 0.1112 0.2325 0.3665 0.027 Uiso 1 1 calc R . .
C64 C 0.2650(2) 0.18665(16) 0.40909(16) 0.0206(6) Uani 1 1 d . . .
C65 C 0.3339(2) 0.14464(17) 0.47704(17) 0.0221(6) Uani 1 1 d . . .
H65 H 0.4079 0.1335 0.4726 0.027 Uiso 1 1 calc R . .
C66 C 0.2924(2) 0.11950(17) 0.55126(17) 0.0217(6) Uani 1 1 d . . .
H66 H 0.3390 0.0912 0.5987 0.026 Uiso 1 1 calc R . .
C67 C 1.1571(4) 0.4580(3) 0.4243(3) 0.0839(15) Uani 1 1 d . . .
H67A H 1.2064 0.4155 0.4071 0.126 Uiso 1 1 calc R . .
H67B H 1.1894 0.4827 0.4846 0.126 Uiso 1 1 calc R . .
H67C H 1.1488 0.5061 0.3813 0.126 Uiso 1 1 calc R . .
C68 C 1.0454(4) 0.4120(3) 0.4239(3) 0.0664(12) Uani 1 1 d . . .
H68A H 1.0528 0.3643 0.4683 0.080 Uiso 1 1 calc R . .
H68B H 0.9947 0.4547 0.4403 0.080 Uiso 1 1 calc R . .
C69 C 0.8997(3) 0.3196(2) 0.3335(2) 0.0518(9) Uani 1 1 d . . .
H69A H 0.8488 0.3501 0.3646 0.062 Uiso 1 1 calc R . .
H69B H 0.9172 0.2632 0.3639 0.062 Uiso 1 1 calc R . .
C70 C 0.8460(3) 0.3016(3) 0.2377(3) 0.0651(11) Uani 1 1 d . . .
H70A H 0.8190 0.3566 0.2106 0.098 Uiso 1 1 calc R . .
H70B H 0.7831 0.2571 0.2336 0.098 Uiso 1 1 calc R . .
H70C H 0.9006 0.2792 0.2056 0.098 Uiso 1 1 calc R . .
N1 N 0.44628(17) 0.29974(13) 0.40622(13) 0.0201(5) Uani 1 1 d . . .
N2 N 0.7327(2) 0.49635(17) 0.32856(16) 0.0352(6) Uani 1 1 d . . .
N3 N 0.2456(2) 0.25051(17) 0.10567(16) 0.0376(6) Uani 1 1 d . . .
N4 N 0.07752(16) 0.44893(13) 0.86221(13) 0.0191(5) Uani 1 1 d . . .
N5 N 0.1719(2) 0.69961(17) 1.06711(17) 0.0378(6) Uani 1 1 d . . .
N6 N -0.3022(2) 0.52046(17) 0.7707(2) 0.0588(9) Uani 1 1 d . . .
O1 O 0.59508(14) 0.39282(12) 0.48057(11) 0.0239(4) Uani 1 1 d . . .
O2 O 0.23411(13) 0.50801(11) 0.96225(11) 0.0228(4) Uani 1 1 d . . .
O3 O -0.08155(13) 0.39039(11) 0.76464(12) 0.0235(4) Uani 1 1 d . . .
O4 O 0.29773(14) 0.20986(12) 0.32850(11) 0.0250(4) Uani 1 1 d . . .
O5 O 1.00084(19) 0.37510(15) 0.33642(15) 0.0488(6) 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 N1 1.322(3) . ?
C1 O1 1.349(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.388(3) . ?
C2 C6 1.438(4) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(3) . ?
C4 C7 1.432(4) . ?
C5 N1 1.316(3) . ?
C5 O4 1.339(3) . ?
C6 N2 1.147(3) . ?
C7 N3 1.150(3) . ?
C8 C9 1.378(4) . ?
C8 C13 1.384(3) . ?
C8 O1 1.418(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C14 1.493(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.355(4) . ?
C14 C28 1.497(3) . ?
C15 C16 1.493(3) . ?
C15 C22 1.496(3) . ?
C16 C21 1.390(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.400(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.386(3) . ?
C28 C29 1.390(4) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(4) . ?
C31 O2 1.426(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N4 1.317(3) . ?
C34 O2 1.351(3) . ?
C34 C35 1.409(3) . ?
C35 C36 1.380(3) . ?
C35 C39 1.437(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.409(3) . ?
C37 C40 1.422(4) . ?
C38 N4 1.328(3) . ?
C38 O3 1.346(3) . ?
C39 N5 1.146(3) . ?
C40 N6 1.151(4) . ?
C41 C42 1.374(3) . ?
C41 C46 1.378(3) . ?
C41 O3 1.420(3) . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(3) . ?
C44 C47 1.504(3) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.367(3) . ?
C47 C61 1.499(3) . ?
C48 C49 1.495(3) . ?
C48 C55 1.498(3) . ?
C49 C54 1.384(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.401(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 C60 1.393(4) . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.391(3) . ?
C61 C62 1.402(4) . ?
C62 C63 1.377(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(4) . ?
C64 O4 1.408(3) . ?
C65 C66 1.378(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.494(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O5 1.421(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O5 1.443(4) . ?
C69 C70 1.485(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N1 C1 O1 120.0(2) . . ?
N1 C1 C2 123.7(2) . . ?
O1 C1 C2 116.3(2) . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 C6 122.6(2) . . ?
C1 C2 C6 120.6(2) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 116.7(2) . . ?
C3 C4 C7 123.6(2) . . ?
C5 C4 C7 119.5(2) . . ?
N1 C5 O4 120.2(2) . . ?
N1 C5 C4 124.3(2) . . ?
O4 C5 C4 115.5(2) . . ?
N2 C6 C2 178.3(3) . . ?
N3 C7 C4 176.1(3) . . ?
C9 C8 C13 121.4(2) . . ?
C9 C8 O1 116.9(2) . . ?
C13 C8 O1 121.5(2) . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C14 119.6(2) . . ?
C10 C11 C14 122.0(2) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 118.4(2) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C11 123.2(2) . . ?
C15 C14 C28 121.7(2) . . ?
C11 C14 C28 115.0(2) . . ?
C14 C15 C16 124.6(2) . . ?
C14 C15 C22 121.3(2) . . ?
C16 C15 C22 114.1(2) . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 C15 120.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.3(2) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C27 118.6(2) . . ?
C23 C22 C15 122.3(2) . . ?
C27 C22 C15 119.2(2) . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.2(3) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C33 C28 C29 117.7(2) . . ?
C33 C28 C14 121.2(2) . . ?
C29 C28 C14 121.0(2) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 O2 122.7(2) . . ?
C30 C31 O2 115.5(2) . . ?
C31 C32 C33 117.9(2) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C28 C33 C32 122.4(2) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N4 C34 O2 119.9(2) . . ?
N4 C34 C35 123.5(2) . . ?
O2 C34 C35 116.5(2) . . ?
C36 C35 C34 117.5(2) . . ?
C36 C35 C39 121.7(2) . . ?
C34 C35 C39 120.8(2) . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 117.2(2) . . ?
C36 C37 C40 122.6(2) . . ?
C38 C37 C40 120.2(2) . . ?
N4 C38 O3 119.6(2) . . ?
N4 C38 C37 123.4(2) . . ?
O3 C38 C37 117.0(2) . . ?
N5 C39 C35 178.5(3) . . ?
N6 C40 C37 179.0(4) . . ?
C42 C41 C46 122.2(2) . . ?
C42 C41 O3 121.1(2) . . ?
C46 C41 O3 116.5(2) . . ?
C41 C42 C43 118.3(2) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 121.9(2) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 117.7(2) . . ?
C43 C44 C47 119.1(2) . . ?
C45 C44 C47 123.2(2) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C41 C46 C45 118.8(2) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C61 121.6(2) . . ?
C48 C47 C44 124.2(2) . . ?
C61 C47 C44 114.2(2) . . ?
C47 C48 C49 124.4(2) . . ?
C47 C48 C55 121.1(2) . . ?
C49 C48 C55 114.5(2) . . ?
C54 C49 C50 118.3(2) . . ?
C54 C49 C48 119.8(2) . . ?
C50 C49 C48 121.9(2) . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 121.3(3) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C60 118.3(2) . . ?
C56 C55 C48 122.4(2) . . ?
C60 C55 C48 119.2(2) . . ?
C57 C56 C55 121.5(2) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 120.1(2) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C66 C61 C62 118.5(2) . . ?
C66 C61 C47 122.0(2) . . ?
C62 C61 C47 119.4(2) . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 118.8(2) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 122.0(2) . . ?
C63 C64 O4 115.6(2) . . ?
C65 C64 O4 122.3(2) . . ?
C66 C65 C64 118.3(2) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C65 C66 C61 121.5(2) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O5 C68 C67 108.7(3) . . ?
O5 C68 H68A 110.0 . . ?
C67 C68 H68A 110.0 . . ?
O5 C68 H68B 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.3 . . ?
O5 C69 C70 107.8(3) . . ?
O5 C69 H69A 110.1 . . ?
C70 C69 H69A 110.1 . . ?
O5 C69 H69B 110.1 . . ?
C70 C69 H69B 110.1 . . ?
H69A C69 H69B 108.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C5 N1 C1 117.9(2) . . ?
C34 N4 C38 118.2(2) . . ?
C1 O1 C8 120.09(19) . . ?
C34 O2 C31 119.55(18) . . ?
C38 O3 C41 119.65(19) . . ?
C5 O4 C64 120.34(19) . . ?
C68 O5 C69 112.0(3) . . ?

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
N1 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C2 C3 -177.0(2) . . . . ?
N1 C1 C2 C6 -176.8(2) . . . . ?
O1 C1 C2 C6 2.5(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C6 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C4 C7 172.3(2) . . . . ?
C3 C4 C5 N1 3.5(4) . . . . ?
C7 C4 C5 N1 -171.2(2) . . . . ?
C3 C4 C5 O4 -177.3(2) . . . . ?
C7 C4 C5 O4 8.0(3) . . . . ?
C3 C2 C6 N2 -122(10) . . . . ?
C1 C2 C6 N2 59(10) . . . . ?
C3 C4 C7 N3 -124(4) . . . . ?
C5 C4 C7 N3 50(4) . . . . ?
C13 C8 C9 C10 3.5(4) . . . . ?
O1 C8 C9 C10 179.1(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -2.9(4) . . . . ?
C9 C10 C11 C14 176.1(2) . . . . ?
C10 C11 C12 C13 2.1(4) . . . . ?
C14 C11 C12 C13 -177.0(2) . . . . ?
C9 C8 C13 C12 -4.3(4) . . . . ?
O1 C8 C13 C12 -179.6(2) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C12 C11 C14 C15 135.4(3) . . . . ?
C10 C11 C14 C15 -43.6(4) . . . . ?
C12 C11 C14 C28 -41.4(3) . . . . ?
C10 C11 C14 C28 139.6(2) . . . . ?
C11 C14 C15 C16 -5.6(4) . . . . ?
C28 C14 C15 C16 171.0(2) . . . . ?
C11 C14 C15 C22 176.3(2) . . . . ?
C28 C14 C15 C22 -7.1(4) . . . . ?
C14 C15 C16 C21 134.9(3) . . . . ?
C22 C15 C16 C21 -46.9(3) . . . . ?
C14 C15 C16 C17 -47.2(4) . . . . ?
C22 C15 C16 C17 131.0(3) . . . . ?
C21 C16 C17 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 -178.8(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C17 C16 C21 C20 1.5(4) . . . . ?
C15 C16 C21 C20 179.5(2) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C14 C15 C22 C23 -68.8(3) . . . . ?
C16 C15 C22 C23 113.0(3) . . . . ?
C14 C15 C22 C27 111.7(3) . . . . ?
C16 C15 C22 C27 -66.6(3) . . . . ?
C27 C22 C23 C24 0.5(4) . . . . ?
C15 C22 C23 C24 -179.0(2) . . . . ?
C22 C23 C24 C25 -2.7(4) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C23 C22 C27 C26 2.5(4) . . . . ?
C15 C22 C27 C26 -178.0(2) . . . . ?
C25 C26 C27 C22 -3.3(4) . . . . ?
C15 C14 C28 C33 -51.3(3) . . . . ?
C11 C14 C28 C33 125.5(3) . . . . ?
C15 C14 C28 C29 131.9(3) . . . . ?
C11 C14 C28 C29 -51.3(3) . . . . ?
C33 C28 C29 C30 -1.6(4) . . . . ?
C14 C28 C29 C30 175.4(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 2.2(4) . . . . ?
C29 C30 C31 O2 179.7(2) . . . . ?
C30 C31 C32 C33 -2.3(4) . . . . ?
O2 C31 C32 C33 -179.6(2) . . . . ?
C29 C28 C33 C32 1.4(4) . . . . ?
C14 C28 C33 C32 -175.5(2) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
N4 C34 C35 C36 0.0(4) . . . . ?
O2 C34 C35 C36 -179.8(2) . . . . ?
N4 C34 C35 C39 179.9(2) . . . . ?
O2 C34 C35 C39 0.0(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C39 C35 C36 C37 -179.3(3) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C35 C36 C37 C40 178.0(3) . . . . ?
C36 C37 C38 N4 0.5(4) . . . . ?
C40 C37 C38 N4 -178.4(3) . . . . ?
C36 C37 C38 O3 179.2(2) . . . . ?
C40 C37 C38 O3 0.3(4) . . . . ?
C36 C35 C39 N5 81(12) . . . . ?
C34 C35 C39 N5 -98(12) . . . . ?
C36 C37 C40 N6 -93(20) . . . . ?
C38 C37 C40 N6 85(20) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
O3 C41 C42 C43 -174.9(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C42 C43 C44 C47 177.5(2) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C47 C44 C45 C46 -178.4(2) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
O3 C41 C46 C45 174.1(2) . . . . ?
C44 C45 C46 C41 1.5(4) . . . . ?
C43 C44 C47 C48 145.3(2) . . . . ?
C45 C44 C47 C48 -37.8(4) . . . . ?
C43 C44 C47 C61 -33.5(3) . . . . ?
C45 C44 C47 C61 143.4(2) . . . . ?
C61 C47 C48 C49 171.9(2) . . . . ?
C44 C47 C48 C49 -6.8(4) . . . . ?
C61 C47 C48 C55 -5.0(4) . . . . ?
C44 C47 C48 C55 176.3(2) . . . . ?
C47 C48 C49 C54 127.8(3) . . . . ?
C55 C48 C49 C54 -55.1(3) . . . . ?
C47 C48 C49 C50 -54.2(4) . . . . ?
C55 C48 C49 C50 122.9(3) . . . . ?
C54 C49 C50 C51 0.4(4) . . . . ?
C48 C49 C50 C51 -177.6(3) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 C53 -0.8(5) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C50 C49 C54 C53 0.2(4) . . . . ?
C48 C49 C54 C53 178.2(3) . . . . ?
C52 C53 C54 C49 -1.0(5) . . . . ?
C47 C48 C55 C56 -54.2(3) . . . . ?
C49 C48 C55 C56 128.6(3) . . . . ?
C47 C48 C55 C60 124.9(3) . . . . ?
C49 C48 C55 C60 -52.3(3) . . . . ?
C60 C55 C56 C57 -3.7(4) . . . . ?
C48 C55 C56 C57 175.4(2) . . . . ?
C55 C56 C57 C58 0.4(4) . . . . ?
C56 C57 C58 C59 1.9(4) . . . . ?
C57 C58 C59 C60 -0.9(5) . . . . ?
C58 C59 C60 C55 -2.5(5) . . . . ?
C56 C55 C60 C59 4.7(4) . . . . ?
C48 C55 C60 C59 -174.5(3) . . . . ?
C48 C47 C61 C66 -48.0(3) . . . . ?
C44 C47 C61 C66 130.9(2) . . . . ?
C48 C47 C61 C62 133.9(3) . . . . ?
C44 C47 C61 C62 -47.3(3) . . . . ?
C66 C61 C62 C63 -0.1(4) . . . . ?
C47 C61 C62 C63 178.1(2) . . . . ?
C61 C62 C63 C64 0.4(4) . . . . ?
C62 C63 C64 C65 -0.2(4) . . . . ?
C62 C63 C64 O4 175.8(2) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
O4 C64 C65 C66 -176.1(2) . . . . ?
C64 C65 C66 C61 0.6(4) . . . . ?
C62 C61 C66 C65 -0.5(4) . . . . ?
C47 C61 C66 C65 -178.6(2) . . . . ?
O4 C5 N1 C1 179.6(2) . . . . ?
C4 C5 N1 C1 -1.3(4) . . . . ?
O1 C1 N1 C5 178.2(2) . . . . ?
C2 C1 N1 C5 -2.5(4) . . . . ?
O2 C34 N4 C38 179.6(2) . . . . ?
C35 C34 N4 C38 -0.3(4) . . . . ?
O3 C38 N4 C34 -178.6(2) . . . . ?
C37 C38 N4 C34 0.1(4) . . . . ?
N1 C1 O1 C8 -1.0(3) . . . . ?
C2 C1 O1 C8 179.7(2) . . . . ?
C9 C8 O1 C1 128.3(2) . . . . ?
C13 C8 O1 C1 -56.1(3) . . . . ?
N4 C34 O2 C31 12.1(3) . . . . ?
C35 C34 O2 C31 -168.0(2) . . . . ?
C32 C31 O2 C34 -57.1(3) . . . . ?
C30 C31 O2 C34 125.4(2) . . . . ?
N4 C38 O3 C41 -3.3(3) . . . . ?
C37 C38 O3 C41 177.9(2) . . . . ?
C42 C41 O3 C38 -57.6(3) . . . . ?
C46 C41 O3 C38 127.6(2) . . . . ?
N1 C5 O4 C64 8.3(3) . . . . ?
C4 C5 O4 C64 -170.9(2) . . . . ?
C63 C64 O4 C5 119.5(2) . . . . ?
C65 C64 O4 C5 -64.4(3) . . . . ?
C67 C68 O5 C69 172.4(3) . . . . ?
C70 C69 O5 C68 167.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_e:\131217b\work\mo_131217b_0m
_database_code_depnum_ccdc_archive 'CCDC 1035320'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72.50 H61 Cl N4 O14'
_chemical_formula_weight         1247.70

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                   14.4472(19)
_cell_length_b                   14.816(2)
_cell_length_c                   17.342(2)
_cell_angle_alpha                86.480(2)
_cell_angle_beta                 68.308(2)
_cell_angle_gamma                66.251(2)
_cell_volume                     3140.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5613
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.05

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_exptl_absorpt_coefficient_mu    0.133
_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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22762
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10939
_reflns_number_gt                7700
_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)+(0.0995P)²+1.6587P] 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         10939
_refine_ls_number_parameters     842
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.056
_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 0.1905(2) 1.1281(2) 0.23249(17) 0.0218(6) Uani 1 1 d . . .
C2 C 0.1134(2) 1.1977(2) 0.20365(18) 0.0243(6) Uani 1 1 d . . .
C3 C 0.1235(2) 1.1851(2) 0.12235(18) 0.0256(6) Uani 1 1 d . . .
H3 H 0.0704 1.2317 0.1035 0.031 Uiso 1 1 calc R . .
C4 C 0.2096(2) 1.1058(2) 0.06781(17) 0.0244(6) Uani 1 1 d . . .
C5 C 0.2895(2) 1.0366(2) 0.09472(18) 0.0238(6) Uani 1 1 d . . .
C6 C 0.2771(2) 1.0491(2) 0.17644(17) 0.0230(6) Uani 1 1 d . . .
H6 H 0.3297 1.0020 0.1954 0.028 Uiso 1 1 calc R . .
C7 C 0.2565(2) 1.0717(2) 0.34072(17) 0.0224(6) Uani 1 1 d . . .
C8 C 0.2599(2) 0.9776(2) 0.35030(17) 0.0230(6) Uani 1 1 d . . .
H8 H 0.2089 0.9601 0.3398 0.028 Uiso 1 1 calc R . .
C9 C 0.3388(2) 0.9093(2) 0.37548(17) 0.0215(6) Uani 1 1 d . . .
H9 H 0.3438 0.8434 0.3799 0.026 Uiso 1 1 calc R . .
C10 C 0.4119(2) 0.9349(2) 0.39468(16) 0.0198(6) Uani 1 1 d . . .
C11 C 0.4025(2) 1.0318(2) 0.38711(17) 0.0226(6) Uani 1 1 d . . .
H11 H 0.4501 1.0512 0.4009 0.027 Uiso 1 1 calc R . .
C12 C 0.3255(2) 1.1006(2) 0.36006(17) 0.0242(6) Uani 1 1 d . . .
H12 H 0.3203 1.1665 0.3549 0.029 Uiso 1 1 calc R . .
C13 C 0.5016(2) 0.8573(2) 0.41616(16) 0.0203(6) Uani 1 1 d . . .
C14 C 0.4823(2) 0.7903(2) 0.46968(16) 0.0215(6) Uani 1 1 d . . .
C15 C 0.3685(2) 0.8042(2) 0.52224(16) 0.0213(6) Uani 1 1 d . . .
C16 C 0.3327(2) 0.7302(2) 0.52105(18) 0.0275(7) Uani 1 1 d . . .
H16 H 0.3827 0.6679 0.4897 0.033 Uiso 1 1 calc R . .
C17 C 0.2242(2) 0.7467(2) 0.56538(19) 0.0297(7) Uani 1 1 d . . .
H17 H 0.1999 0.6967 0.5625 0.036 Uiso 1 1 calc R . .
C18 C 0.1514(2) 0.8357(2) 0.61370(19) 0.0294(7) Uani 1 1 d . . .
H18 H 0.0771 0.8472 0.6433 0.035 Uiso 1 1 calc R . .
C19 C 0.1874(2) 0.9080(2) 0.61867(18) 0.0275(7) Uani 1 1 d . . .
H19 H 0.1384 0.9685 0.6530 0.033 Uiso 1 1 calc R . .
C20 C 0.2953(2) 0.8916(2) 0.57331(17) 0.0242(6) Uani 1 1 d . . .
H20 H 0.3197 0.9412 0.5773 0.029 Uiso 1 1 calc R . .
C21 C 0.5694(2) 0.6981(2) 0.47945(17) 0.0233(6) Uani 1 1 d . . .
C22 C 0.6478(2) 0.6307(2) 0.41130(19) 0.0300(7) Uani 1 1 d . . .
H22 H 0.6487 0.6452 0.3570 0.036 Uiso 1 1 calc R . .
C23 C 0.7247(3) 0.5427(2) 0.4214(2) 0.0375(8) Uani 1 1 d . . .
H23 H 0.7774 0.4968 0.3741 0.045 Uiso 1 1 calc R . .
C24 C 0.7251(3) 0.5213(2) 0.4996(2) 0.0395(8) Uani 1 1 d . . .
H24 H 0.7786 0.4613 0.5063 0.047 Uiso 1 1 calc R . .
C25 C 0.6475(3) 0.5874(3) 0.5685(2) 0.0427(9) Uani 1 1 d . . .
H25 H 0.6477 0.5729 0.6226 0.051 Uiso 1 1 calc R . .
C26 C 0.5694(3) 0.6746(2) 0.55856(19) 0.0349(8) Uani 1 1 d . . .
H26 H 0.5151 0.7190 0.6062 0.042 Uiso 1 1 calc R . .
C27 C 0.6114(2) 0.8589(2) 0.37248(17) 0.0211(6) Uani 1 1 d . . .
C28 C 0.6419(2) 0.8875(2) 0.29204(17) 0.0263(7) Uani 1 1 d . . .
H28 H 0.5934 0.9023 0.2635 0.032 Uiso 1 1 calc R . .
C29 C 0.7409(2) 0.8950(2) 0.25245(18) 0.0277(7) Uani 1 1 d . . .
H29 H 0.7601 0.9152 0.1978 0.033 Uiso 1 1 calc R . .
C30 C 0.8109(2) 0.8724(2) 0.29460(18) 0.0249(6) Uani 1 1 d . . .
C31 C 0.7846(2) 0.8437(2) 0.37334(19) 0.0266(7) Uani 1 1 d . . .
H31 H 0.8341 0.8280 0.4010 0.032 Uiso 1 1 calc R . .
C32 C 0.6849(2) 0.8375(2) 0.41254(17) 0.0233(6) Uani 1 1 d . . .
H32 H 0.6661 0.8185 0.4676 0.028 Uiso 1 1 calc R . .
C33 C 0.9978(2) 0.8092(2) 0.20532(17) 0.0230(6) Uani 1 1 d . . .
C34 C 0.9898(2) 0.7319(2) 0.17092(17) 0.0216(6) Uani 1 1 d . . .
H34 H 0.9196 0.7331 0.1828 0.026 Uiso 1 1 calc R . .
C35 C 1.0811(2) 0.6530(2) 0.11984(16) 0.0202(6) Uani 1 1 d . . .
C36 C 1.1849(2) 0.6506(2) 0.10482(16) 0.0207(6) Uani 1 1 d . . .
C37 C 1.1941(2) 0.7275(2) 0.13765(17) 0.0219(6) Uani 1 1 d . . .
H37 H 1.2643 0.7258 0.1268 0.026 Uiso 1 1 calc R . .
C38 C 1.1020(2) 0.8068(2) 0.18615(17) 0.0221(6) Uani 1 1 d . . .
C39 C 0.9689(2) 0.58829(19) 0.09463(17) 0.0196(6) Uani 1 1 d . . .
C40 C 0.9301(2) 0.61862(19) 0.03158(17) 0.0205(6) Uani 1 1 d . . .
H40 H 0.9734 0.6344 -0.0190 0.025 Uiso 1 1 calc R . .
C41 C 0.8274(2) 0.62579(19) 0.04259(17) 0.0209(6) Uani 1 1 d . . .
H41 H 0.8000 0.6475 -0.0004 0.025 Uiso 1 1 calc R . .
C42 C 0.7632(2) 0.60137(19) 0.11649(17) 0.0204(6) Uani 1 1 d . . .
C43 C 0.8068(2) 0.5692(2) 0.17832(17) 0.0216(6) Uani 1 1 d . . .
H43 H 0.7649 0.5520 0.2288 0.026 Uiso 1 1 calc R . .
C44 C 0.9095(2) 0.5621(2) 0.16752(17) 0.0233(6) Uani 1 1 d . . .
H44 H 0.9383 0.5395 0.2097 0.028 Uiso 1 1 calc R . .
C45 C 0.6500(2) 0.6135(2) 0.13300(16) 0.0198(6) Uani 1 1 d . . .
C46 C 0.6120(2) 0.5451(2) 0.17170(16) 0.0209(6) Uani 1 1 d . . .
C47 C 0.6833(2) 0.4424(2) 0.17862(17) 0.0214(6) Uani 1 1 d . . .
C48 C 0.7788(2) 0.3868(2) 0.11147(17) 0.0212(6) Uani 1 1 d . . .
H48 H 0.8008 0.4167 0.0618 0.025 Uiso 1 1 calc R . .
C49 C 0.8413(2) 0.2896(2) 0.11607(19) 0.0283(7) Uani 1 1 d . . .
H49 H 0.9058 0.2531 0.0696 0.034 Uiso 1 1 calc R . .
C50 C 0.8112(3) 0.2445(2) 0.1878(2) 0.0358(8) Uani 1 1 d . . .
H50 H 0.8543 0.1772 0.1907 0.043 Uiso 1 1 calc R . .
C51 C 0.7172(3) 0.2991(2) 0.2554(2) 0.0345(7) Uani 1 1 d . . .
H51 H 0.6968 0.2694 0.3054 0.041 Uiso 1 1 calc R . .
C52 C 0.6536(2) 0.3954(2) 0.25034(18) 0.0278(7) Uani 1 1 d . . .
H52 H 0.5881 0.4310 0.2964 0.033 Uiso 1 1 calc R . .
C53 C 0.4923(2) 0.5706(2) 0.21187(17) 0.0226(6) Uani 1 1 d . . .
C54 C 0.4454(2) 0.5149(2) 0.19092(18) 0.0260(6) Uani 1 1 d . . .
H54 H 0.4894 0.4604 0.1489 0.031 Uiso 1 1 calc R . .
C55 C 0.3349(2) 0.5387(2) 0.23108(19) 0.0295(7) Uani 1 1 d . . .
H55 H 0.3034 0.5011 0.2156 0.035 Uiso 1 1 calc R . .
C56 C 0.2697(2) 0.6166(2) 0.29338(19) 0.0311(7) Uani 1 1 d . . .
H56 H 0.1938 0.6326 0.3204 0.037 Uiso 1 1 calc R . .
C57 C 0.3159(2) 0.6710(2) 0.3160(2) 0.0326(7) Uani 1 1 d . . .
H57 H 0.2719 0.7240 0.3594 0.039 Uiso 1 1 calc R . .
C58 C 0.4263(2) 0.6482(2) 0.27541(19) 0.0284(7) Uani 1 1 d . . .
H58 H 0.4575 0.6860 0.2911 0.034 Uiso 1 1 calc R . .
C59 C 0.5785(2) 0.7055(2) 0.10889(16) 0.0219(6) Uani 1 1 d . . .
C60 C 0.5059(2) 0.7027(2) 0.07430(17) 0.0222(6) Uani 1 1 d . . .
H60 H 0.5040 0.6411 0.0649 0.027 Uiso 1 1 calc R . .
C61 C 0.4370(2) 0.7882(2) 0.05359(17) 0.0248(6) Uani 1 1 d . . .
H61 H 0.3876 0.7853 0.0308 0.030 Uiso 1 1 calc R . .
C62 C 0.4405(2) 0.8777(2) 0.06634(17) 0.0252(6) Uani 1 1 d . . .
C63 C 0.5153(2) 0.8829(2) 0.09598(18) 0.0252(6) Uani 1 1 d . . .
H63 H 0.5200 0.9441 0.1017 0.030 Uiso 1 1 calc R . .
C64 C 0.5836(2) 0.7964(2) 0.11734(17) 0.0248(6) Uani 1 1 d . . .
H64 H 0.6347 0.7994 0.1381 0.030 Uiso 1 1 calc R . .
C65 C 1.0089(3) 0.8571(3) 0.4562(3) 0.0608(12) Uani 1 1 d . . .
H65A H 1.0677 0.8470 0.4016 0.091 Uiso 1 1 calc R . .
H65B H 1.0222 0.8867 0.4979 0.091 Uiso 1 1 calc R . .
H65C H 0.9389 0.9015 0.4530 0.091 Uiso 1 1 calc R . .
C66 C 1.0057(3) 0.7590(3) 0.4809(2) 0.0514(10) Uani 1 1 d . . .
H66A H 1.0730 0.7165 0.4903 0.062 Uiso 1 1 calc R . .
H66B H 0.9424 0.7695 0.5336 0.062 Uiso 1 1 calc R . .
C67 C 0.9885(3) 0.6205(3) 0.4366(2) 0.0514(10) Uani 1 1 d . . .
H67A H 0.9221 0.6315 0.4869 0.062 Uiso 1 1 calc R . .
H67B H 1.0527 0.5745 0.4483 0.062 Uiso 1 1 calc R . .
C68 C 0.9826(3) 0.5762(3) 0.3638(3) 0.0583(11) Uani 1 1 d . . .
H68A H 0.9146 0.6185 0.3564 0.087 Uiso 1 1 calc R . .
H68B H 0.9842 0.5099 0.3743 0.087 Uiso 1 1 calc R . .
H68C H 1.0451 0.5713 0.3132 0.087 Uiso 1 1 calc R . .
C69 C 0.2295(4) 0.3492(3) 0.2314(3) 0.0739(16) Uani 1 1 d . . .
H69A H 0.2022 0.3057 0.2690 0.111 Uiso 1 1 calc R . .
H69B H 0.1829 0.3793 0.1996 0.111 Uiso 1 1 calc R . .
H69C H 0.2284 0.4015 0.2642 0.111 Uiso 1 1 calc R . .
C70 C 0.3454(4) 0.2893(4) 0.1720(3) 0.0801(15) Uani 1 1 d . . .
H70A H 0.3473 0.2365 0.1382 0.096 Uiso 1 1 calc R . .
H70B H 0.3737 0.3326 0.1336 0.096 Uiso 1 1 calc R . .
C71 C 0.5190(6) 0.1968(4) 0.1690(3) 0.134(3) Uani 1 1 d U . .
H71A H 0.5453 0.2435 0.1342 0.160 Uiso 1 1 calc R . .
H71B H 0.5265 0.1447 0.1311 0.160 Uiso 1 1 calc R . .
C72 C 0.5921(5) 0.1475(4) 0.2215(3) 0.0885(18) Uani 1 1 d . . .
H72A H 0.5813 0.1981 0.2616 0.133 Uiso 1 1 calc R . .
H72B H 0.6691 0.1176 0.1840 0.133 Uiso 1 1 calc R . .
H72C H 0.5714 0.0961 0.2516 0.133 Uiso 1 1 calc R . .
C75 C 0.0049(9) 0.9982(12) 0.0402(8) 0.097(6) Uani 0.50 1 d PDU A -1
H75A H -0.0390 0.9651 0.0783 0.116 Uiso 0.50 1 calc PR A -1
H75B H -0.0063 1.0578 0.0715 0.116 Uiso 0.50 1 calc PR A -1
Cl1 Cl -0.0355(5) 1.0321(5) -0.0454(4) 0.130(2) Uani 0.50 1 d PDU A -1
Cl2 Cl 0.1458(3) 0.91575(15) 0.00003(13) 0.0660(7) Uani 0.50 1 d PDU A -1
N1 N 0.0223(2) 1.28631(18) 0.25512(16) 0.0284(6) Uani 1 1 d . . .
N2 N 0.2112(2) 1.09865(18) -0.01633(15) 0.0270(6) Uani 1 1 d . . .
N3 N 1.28570(19) 0.56821(18) 0.05530(15) 0.0254(6) Uani 1 1 d . . .
N4 N 1.1185(2) 0.8870(2) 0.21592(16) 0.0312(6) Uani 1 1 d . . .
O1 O 0.17910(16) 1.14207(14) 0.31255(12) 0.0262(5) Uani 1 1 d . . .
O2 O 0.37293(17) 0.96035(15) 0.03920(12) 0.0300(5) Uani 1 1 d . . .
O3 O 1.07443(15) 0.57954(14) 0.08235(12) 0.0234(4) Uani 1 1 d . . .
O4 O 0.90953(15) 0.88490(15) 0.25793(13) 0.0301(5) Uani 1 1 d . . .
O5 O -0.00226(17) 1.29279(16) 0.33023(13) 0.0348(5) Uani 1 1 d . . .
O6 O -0.0265(2) 1.35094(18) 0.21935(16) 0.0577(8) Uani 1 1 d . . .
O7 O 0.12615(17) 1.14649(16) -0.02771(13) 0.0335(5) Uani 1 1 d . . .
O8 O 0.29663(19) 1.04659(18) -0.07233(14) 0.0427(6) Uani 1 1 d . . .
O9 O 1.28605(17) 0.48551(15) 0.05530(13) 0.0328(5) Uani 1 1 d . . .
O10 O 1.36631(16) 0.58626(17) 0.01796(13) 0.0358(5) Uani 1 1 d . . .
O11 O 1.20551(19) 0.86675(18) 0.22314(15) 0.0441(6) Uani 1 1 d . . .
O12 O 1.04685(19) 0.97137(18) 0.22871(18) 0.0536(7) Uani 1 1 d . . .
O13 O 0.99707(17) 0.71182(18) 0.41724(14) 0.0391(6) Uani 1 1 d . . .
O14 O 0.4097(4) 0.2472(3) 0.2192(3) 0.1015(13) 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 1.355(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.379(4) . ?
C2 N1 1.462(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(4) . ?
C4 N2 1.461(4) . ?
C5 O2 1.355(3) . ?
C5 C6 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 C12 1.378(4) . ?
C7 O1 1.406(3) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C13 1.498(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.357(4) . ?
C13 C27 1.494(4) . ?
C14 C15 1.490(4) . ?
C14 C21 1.491(4) . ?
C15 C20 1.387(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 C32 1.400(4) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(4) . ?
C30 O4 1.413(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O4 1.353(3) . ?
C33 C34 1.387(4) . ?
C33 C38 1.402(4) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9500 . ?
C35 O3 1.355(3) . ?
C35 C36 1.409(4) . ?
C36 C37 1.378(4) . ?
C36 N3 1.456(4) . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C38 N4 1.459(3) . ?
C39 C44 1.375(4) . ?
C39 C40 1.379(4) . ?
C39 O3 1.411(3) . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(4) . ?
C42 C45 1.488(4) . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.368(4) . ?
C45 C59 1.488(4) . ?
C46 C47 1.482(4) . ?
C46 C53 1.494(4) . ?
C47 C48 1.397(4) . ?
C47 C52 1.398(4) . ?
C48 C49 1.374(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.393(4) . ?
C53 C54 1.393(4) . ?
C54 C55 1.383(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.397(4) . ?
C59 C60 1.402(4) . ?
C60 C61 1.385(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(4) . ?
C62 O2 1.407(3) . ?
C63 C64 1.395(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.503(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 O13 1.411(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O13 1.417(4) . ?
C67 C68 1.503(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.515(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O14 1.398(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O14 1.387(7) . ?
C71 C72 1.578(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C75 Cl1 1.763(9) . ?
C75 Cl2 1.783(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
N1 O5 1.216(3) . ?
N1 O6 1.227(3) . ?
N2 O8 1.225(3) . ?
N2 O7 1.229(3) . ?
N3 O9 1.223(3) . ?
N3 O10 1.233(3) . ?
N4 O11 1.222(3) . ?
N4 O12 1.227(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 C6 122.9(2) . . ?
O1 C1 C2 118.8(2) . . ?
C6 C1 C2 118.2(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 N1 116.8(3) . . ?
C1 C2 N1 123.3(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 N2 116.5(2) . . ?
C5 C4 N2 123.4(3) . . ?
O2 C5 C6 123.6(3) . . ?
O2 C5 C4 118.2(2) . . ?
C6 C5 C4 118.1(3) . . ?
C5 C6 C1 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C8 C7 C12 121.8(3) . . ?
C8 C7 O1 119.9(2) . . ?
C12 C7 O1 118.2(2) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C13 122.0(2) . . ?
C9 C10 C13 120.1(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C7 C12 C11 118.7(3) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C27 124.0(2) . . ?
C14 C13 C10 121.3(2) . . ?
C27 C13 C10 114.7(2) . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 C21 124.2(2) . . ?
C15 C14 C21 115.1(2) . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 C14 120.7(2) . . ?
C16 C15 C14 120.9(2) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C14 121.2(3) . . ?
C26 C21 C14 120.3(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C32 117.4(3) . . ?
C28 C27 C13 121.2(2) . . ?
C32 C27 C13 121.3(2) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 O4 118.5(3) . . ?
C29 C30 O4 119.6(3) . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
O4 C33 C34 122.5(2) . . ?
O4 C33 C38 119.2(2) . . ?
C34 C33 C38 118.3(2) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O3 C35 C34 122.6(2) . . ?
O3 C35 C36 118.9(2) . . ?
C34 C35 C36 118.5(2) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 N3 117.4(2) . . ?
C35 C36 N3 122.4(2) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.8(2) . . ?
C37 C38 N4 116.9(2) . . ?
C33 C38 N4 122.4(2) . . ?
C44 C39 C40 121.7(3) . . ?
C44 C39 O3 119.2(2) . . ?
C40 C39 O3 119.0(2) . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 117.8(3) . . ?
C43 C42 C45 119.5(2) . . ?
C41 C42 C45 122.6(2) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C39 C44 C43 118.7(3) . . ?
C39 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C42 121.5(3) . . ?
C46 C45 C59 121.5(2) . . ?
C42 C45 C59 117.0(2) . . ?
C45 C46 C47 124.0(2) . . ?
C45 C46 C53 121.2(3) . . ?
C47 C46 C53 114.8(2) . . ?
C48 C47 C52 117.6(3) . . ?
C48 C47 C46 121.0(2) . . ?
C52 C47 C46 121.2(2) . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C58 C53 C54 118.6(3) . . ?
C58 C53 C46 119.6(2) . . ?
C54 C53 C46 121.7(3) . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 119.9(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C64 C59 C60 117.8(3) . . ?
C64 C59 C45 121.6(2) . . ?
C60 C59 C45 120.5(2) . . ?
C61 C60 C59 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 121.2(3) . . ?
C61 C62 O2 116.3(3) . . ?
C63 C62 O2 122.2(3) . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C63 C64 C59 121.6(3) . . ?
C63 C64 H64 119.2 . . ?
C59 C64 H64 119.2 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C66 C65 109.7(3) . . ?
O13 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
O13 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
O13 C67 C68 109.0(3) . . ?
O13 C67 H67A 109.9 . . ?
C68 C67 H67A 109.9 . . ?
O13 C67 H67B 109.9 . . ?
C68 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O14 C70 C69 108.1(5) . . ?
O14 C70 H70A 110.1 . . ?
C69 C70 H70A 110.1 . . ?
O14 C70 H70B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O14 C71 C72 112.2(4) . . ?
O14 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
O14 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl1 C75 Cl2 107.5(6) . . ?
Cl1 C75 H75A 110.2 . . ?
Cl2 C75 H75A 110.2 . . ?
Cl1 C75 H75B 110.2 . . ?
Cl2 C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
O5 N1 O6 123.1(3) . . ?
O5 N1 C2 119.6(2) . . ?
O6 N1 C2 117.3(2) . . ?
O8 N2 O7 123.0(2) . . ?
O8 N2 C4 119.0(2) . . ?
O7 N2 C4 118.0(2) . . ?
O9 N3 O10 124.2(2) . . ?
O9 N3 C36 118.3(2) . . ?
O10 N3 C36 117.4(2) . . ?
O11 N4 O12 123.6(2) . . ?
O11 N4 C38 117.8(3) . . ?
O12 N4 C38 118.5(3) . . ?
C1 O1 C7 118.3(2) . . ?
C5 O2 C62 120.6(2) . . ?
C35 O3 C39 117.1(2) . . ?
C33 O4 C30 117.9(2) . . ?
C66 O13 C67 113.8(3) . . ?
C71 O14 C70 111.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C63 H63 O8 0.95 2.57 3.171(4) 121.7 2_675
C56 H56 O13 0.95 2.51 3.429(4) 162.7 1_455
C48 H48 O3 0.95 2.50 3.379(3) 154.4 2_765
C31 H31 O13 0.95 2.40 3.246(4) 148.4 .
C29 H29 O8 0.95 2.55 3.368(4) 143.9 2_675
C19 H19 O12 0.95 2.53 3.278(4) 135.5 2_676
C19 H19 O4 0.95 2.45 3.330(3) 154.3 2_676
C8 H8 O11 0.95 2.55 3.309(3) 137.5 1_455

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.066
