# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_zyh
_database_code_depnum_ccdc_archive 'CCDC 1550842'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H96 Cl6 N6 O10'
_chemical_formula_weight         1754.53

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'

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

_cell_length_a                   9.8074(5)
_cell_length_b                   13.2321(5)
_cell_length_c                   17.7176(7)
_cell_angle_alpha                100.836(3)
_cell_angle_beta                 99.601(4)
_cell_angle_gamma                93.264(3)
_cell_volume                     2217.35(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6448
_cell_measurement_theta_min      3.4121
_cell_measurement_theta_max      66.8846

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14923
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         66.99
_reflns_number_total             7686
_reflns_number_gt                6507
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1072P)²+2.3162P] 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         7686
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1577(2) 1.26116(14) 0.12092(11) 0.0375(4) Uani 1 1 d . . .
O3 O 0.3219(2) 0.54566(15) 0.34152(12) 0.0383(5) Uani 1 1 d . . .
O2 O 0.1100(2) 1.15510(16) 0.22433(12) 0.0397(5) Uani 1 1 d . . .
O4 O 0.5220(2) 0.43141(15) 0.32168(12) 0.0401(5) Uani 1 1 d . . .
N1 N 0.5026(2) 0.90321(16) 0.06394(12) 0.0304(5) Uani 1 1 d . . .
N2 N 0.4169(2) 0.83365(17) 0.16633(12) 0.0310(5) Uani 1 1 d . . .
C1 C 0.4298(3) 0.9053(2) 0.12089(15) 0.0296(5) Uani 1 1 d . . .
C2 C 0.4945(3) 0.7561(2) 0.16308(15) 0.0311(6) Uani 1 1 d . . .
C3 C 0.3522(3) 0.9961(2) 0.13085(15) 0.0300(5) Uani 1 1 d . . .
N3 N 0.5988(3) 0.73770(19) 0.12375(14) 0.0385(6) Uani 1 1 d . . .
H3 H 0.6216 0.7749 0.0921 0.046 Uiso 1 1 calc R . .
C4 C 0.4054(3) 0.5739(2) 0.29262(15) 0.0316(6) Uani 1 1 d . . .
C5 C 0.4725(3) 0.99029(19) 0.03095(15) 0.0289(5) Uani 1 1 d . . .
C6 C 0.3897(3) 0.6562(2) 0.25586(15) 0.0310(5) Uani 1 1 d . . .
H6 H 0.3189 0.6989 0.2631 0.037 Uiso 1 1 calc R . .
C7 C 0.3090(3) 1.1389(2) 0.06666(15) 0.0313(6) Uani 1 1 d . . .
H7 H 0.3221 1.1757 0.0282 0.038 Uiso 1 1 calc R . .
C8 C 0.2013(3) 1.1161(2) 0.17765(16) 0.0333(6) Uani 1 1 d . . .
C9 C 0.4832(3) 0.6740(2) 0.20727(15) 0.0307(5) Uani 1 1 d . . .
C10 C 0.2225(3) 1.1710(2) 0.11921(16) 0.0329(6) Uani 1 1 d . . .
C11 C 0.6059(3) 0.5284(2) 0.23299(17) 0.0356(6) Uani 1 1 d . . .
H11 H 0.6769 0.4860 0.2255 0.043 Uiso 1 1 calc R . .
C12 C 0.5151(3) 0.5108(2) 0.28184(16) 0.0333(6) Uani 1 1 d . . .
C13 C 0.3761(3) 1.0496(2) 0.07311(14) 0.0296(5) Uani 1 1 d . . .
C14 C 0.5884(3) 0.6109(2) 0.19539(16) 0.0331(6) Uani 1 1 d . . .
C15 C 0.2660(3) 1.0279(2) 0.18383(15) 0.0325(6) Uani 1 1 d . . .
H15 H 0.2526 0.9908 0.2221 0.039 Uiso 1 1 calc R . .
C16 C 0.6812(3) 0.3067(2) 0.28603(18) 0.0399(6) Uani 1 1 d . . .
C17 C 0.6517(3) 0.3925(2) 0.33727(17) 0.0356(6) Uani 1 1 d . . .
C18 C 0.1470(3) 1.3710(2) 0.02876(17) 0.0395(6) Uani 1 1 d . . .
C19 C 0.1135(3) 1.1196(2) 0.29474(17) 0.0383(6) Uani 1 1 d . . .
C20 C 0.7408(3) 0.4389(2) 0.40589(18) 0.0395(6) Uani 1 1 d . . .
C21 C 0.6701(3) 0.6481(2) 0.14009(18) 0.0413(7) Uani 1 1 d . . .
H21A H 0.7666 0.6677 0.1644 0.050 Uiso 1 1 calc R . .
H21B H 0.6656 0.5961 0.0930 0.050 Uiso 1 1 calc R . .
C22 C 0.2161(3) 0.6088(2) 0.35853(17) 0.0371(6) Uani 1 1 d . . .
C23 C 0.0831(3) 0.5781(3) 0.31668(19) 0.0438(7) Uani 1 1 d . . .
C24 C 0.0216(3) 1.0370(3) 0.2969(2) 0.0479(8) Uani 1 1 d . . .
C25 C 0.0949(3) 1.2830(2) 0.05008(17) 0.0377(6) Uani 1 1 d . . .
C26 C 0.3038(4) 1.2619(3) 0.3545(2) 0.0493(8) Uani 1 1 d . . .
H26A H 0.3741 1.2356 0.3263 0.074 Uiso 1 1 calc R . .
H26B H 0.3466 1.2976 0.4060 0.074 Uiso 1 1 calc R . .
H26C H 0.2538 1.3087 0.3274 0.074 Uiso 1 1 calc R . .
C27 C 0.8649(3) 0.3950(3) 0.4236(2) 0.0456(7) Uani 1 1 d . . .
H27 H 0.9263 0.4231 0.4698 0.055 Uiso 1 1 calc R . .
C28 C 0.2057(3) 1.1742(2) 0.36009(18) 0.0410(7) Uani 1 1 d . . .
C29 C -0.0213(3) 0.6391(3) 0.3384(2) 0.0539(9) Uani 1 1 d . . .
H29 H -0.1123 0.6213 0.3121 0.065 Uiso 1 1 calc R . .
C30 C 0.2490(3) 0.6937(2) 0.41976(18) 0.0421(7) Uani 1 1 d . . .
C31 C 0.2733(4) 1.4357(3) 0.0773(2) 0.0512(8) Uani 1 1 d . . .
H31A H 0.2557 1.4613 0.1289 0.077 Uiso 1 1 calc R . .
H31B H 0.2945 1.4927 0.0536 0.077 Uiso 1 1 calc R . .
H31C H 0.3505 1.3943 0.0806 0.077 Uiso 1 1 calc R . .
C32 C 0.8089(3) 0.2676(2) 0.3061(2) 0.0469(7) Uani 1 1 d . . .
H32 H 0.8336 0.2114 0.2728 0.056 Uiso 1 1 calc R . .
C33 C 0.2029(4) 1.1436(3) 0.43109(19) 0.0480(8) Uani 1 1 d . . .
H33 H 0.2623 1.1786 0.4761 0.058 Uiso 1 1 calc R . .
C34 C 0.0074(4) 0.7245(3) 0.3977(2) 0.0571(9) Uani 1 1 d . . .
H34 H -0.0637 0.7640 0.4108 0.069 Uiso 1 1 calc R . .
C35 C -0.0234(4) 1.2217(3) 0.0077(2) 0.0504(8) Uani 1 1 d . . .
C36 C 0.8980(3) 0.3110(3) 0.3742(2) 0.0497(8) Uani 1 1 d . . .
H36 H 0.9817 0.2831 0.3869 0.060 Uiso 1 1 calc R . .
C37 C 0.7051(4) 0.5321(3) 0.4595(2) 0.0534(8) Uani 1 1 d . . .
H37A H 0.7130 0.5916 0.4363 0.080 Uiso 1 1 calc R . .
H37B H 0.7678 0.5434 0.5087 0.080 Uiso 1 1 calc R . .
H37C H 0.6116 0.5206 0.4678 0.080 Uiso 1 1 calc R . .
C38 C 0.0771(3) 1.3974(3) -0.03936(18) 0.0458(7) Uani 1 1 d . . .
H38 H 0.1074 1.4572 -0.0543 0.055 Uiso 1 1 calc R . .
C39 C 0.3942(4) 0.7178(3) 0.4661(2) 0.0528(8) Uani 1 1 d . . .
H39A H 0.3978 0.7785 0.5060 0.079 Uiso 1 1 calc R . .
H39B H 0.4572 0.7298 0.4320 0.079 Uiso 1 1 calc R . .
H39C H 0.4204 0.6606 0.4898 0.079 Uiso 1 1 calc R . .
C40 C 0.1422(4) 0.7523(3) 0.4382(2) 0.0527(8) Uani 1 1 d . . .
H40 H 0.1609 0.8107 0.4780 0.063 Uiso 1 1 calc R . .
C41 C 0.1130(4) 1.0621(3) 0.4349(2) 0.0566(9) Uani 1 1 d . . .
H41 H 0.1127 1.0423 0.4826 0.068 Uiso 1 1 calc R . .
C42 C -0.0358(4) 1.3356(3) -0.0844(2) 0.0547(9) Uani 1 1 d . . .
H42 H -0.0791 1.3528 -0.1305 0.066 Uiso 1 1 calc R . .
C43 C 0.5814(4) 0.2571(3) 0.2133(2) 0.0536(8) Uani 1 1 d . . .
H43A H 0.5087 0.2158 0.2265 0.080 Uiso 1 1 calc R . .
H43B H 0.6295 0.2139 0.1786 0.080 Uiso 1 1 calc R . .
H43C H 0.5420 0.3096 0.1880 0.080 Uiso 1 1 calc R . .
C44 C 0.0241(4) 1.0096(3) 0.3699(2) 0.0547(9) Uani 1 1 d . . .
H44 H -0.0359 0.9547 0.3741 0.066 Uiso 1 1 calc R . .
C45 C -0.0855(4) 1.2488(3) -0.0621(2) 0.0601(9) Uani 1 1 d . . .
H45 H -0.1612 1.2073 -0.0936 0.072 Uiso 1 1 calc R . .
C46 C 0.0519(4) 0.4840(3) 0.2525(2) 0.0582(9) Uani 1 1 d . . .
H46A H 0.1105 0.4888 0.2148 0.087 Uiso 1 1 calc R . .
H46B H -0.0436 0.4794 0.2277 0.087 Uiso 1 1 calc R . .
H46C H 0.0689 0.4235 0.2740 0.087 Uiso 1 1 calc R . .
C47 C -0.0743(4) 0.9807(3) 0.2250(2) 0.0632(10) Uani 1 1 d . . .
H47A H -0.1353 1.0275 0.2050 0.095 Uiso 1 1 calc R . .
H47B H -0.1281 0.9252 0.2375 0.095 Uiso 1 1 calc R . .
H47C H -0.0211 0.9531 0.1863 0.095 Uiso 1 1 calc R . .
C48 C -0.0850(4) 1.1330(3) 0.0370(3) 0.0714(11) Uani 1 1 d . . .
H48A H -0.0292 1.0758 0.0293 0.107 Uiso 1 1 calc R . .
H48B H -0.1777 1.1124 0.0086 0.107 Uiso 1 1 calc R . .
H48C H -0.0872 1.1540 0.0916 0.107 Uiso 1 1 calc R . .
O5 O 0.2272(4) 0.6085(3) 0.9054(2) 0.0961(11) Uani 1 1 d . . .
H5 H 0.1734 0.6527 0.8990 0.144 Uiso 1 1 calc R . .
C49 C 0.3454(6) 0.6532(4) 0.9621(3) 0.0880(14) Uani 1 1 d . . .
H49A H 0.3676 0.7229 0.9569 0.132 Uiso 1 1 calc R . .
H49B H 0.4227 0.6136 0.9544 0.132 Uiso 1 1 calc R . .
H49C H 0.3258 0.6535 1.0135 0.132 Uiso 1 1 calc R . .
Cl3 Cl 0.66642(9) 0.85899(7) 0.36152(6) 0.0647(3) Uani 1 1 d . . .
Cl1 Cl 0.41598(17) 0.95512(12) 0.39242(10) 0.1090(5) Uani 1 1 d . . .
C51 C 0.5481(4) 0.9487(3) 0.3391(2) 0.0506(8) Uani 1 1 d . . .
H51 H 0.5043 0.9246 0.2842 0.061 Uiso 1 1 calc R . .
Cl2 Cl 0.63436(15) 1.06980(8) 0.34552(9) 0.0895(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.381(3) . ?
O1 C25 1.392(3) . ?
O3 C4 1.372(3) . ?
O3 C22 1.405(3) . ?
O2 C8 1.375(3) . ?
O2 C19 1.409(3) . ?
O4 C12 1.370(3) . ?
O4 C17 1.403(3) . ?
N1 C1 1.326(3) . ?
N1 C5 1.411(3) . ?
N2 C2 1.310(3) . ?
N2 C1 1.368(3) . ?
C1 C3 1.456(4) . ?
C2 N3 1.340(3) . ?
C2 C9 1.462(4) . ?
C3 C15 1.389(4) . ?
C3 C13 1.392(4) . ?
N3 C21 1.461(3) . ?
C4 C6 1.374(4) . ?
C4 C12 1.415(4) . ?
C5 C5 1.359(5) 2_675 ?
C5 C13 1.473(4) . ?
C6 C9 1.397(4) . ?
C7 C10 1.387(4) . ?
C7 C13 1.398(4) . ?
C8 C15 1.374(4) . ?
C8 C10 1.407(4) . ?
C9 C14 1.382(4) . ?
C11 C12 1.380(4) . ?
C11 C14 1.387(4) . ?
C14 C21 1.498(4) . ?
C16 C17 1.390(4) . ?
C16 C32 1.399(4) . ?
C16 C43 1.497(5) . ?
C17 C20 1.387(4) . ?
C18 C25 1.386(4) . ?
C18 C38 1.399(4) . ?
C18 C31 1.502(5) . ?
C19 C24 1.387(5) . ?
C19 C28 1.393(5) . ?
C20 C27 1.392(4) . ?
C20 C37 1.505(4) . ?
C22 C23 1.386(4) . ?
C22 C30 1.388(5) . ?
C23 C29 1.399(5) . ?
C23 C46 1.498(5) . ?
C24 C44 1.405(5) . ?
C24 C47 1.491(5) . ?
C25 C35 1.393(5) . ?
C26 C28 1.493(5) . ?
C27 C36 1.370(5) . ?
C28 C33 1.396(4) . ?
C29 C34 1.370(6) . ?
C30 C40 1.384(5) . ?
C30 C39 1.504(5) . ?
C32 C36 1.371(5) . ?
C33 C41 1.373(5) . ?
C34 C40 1.388(5) . ?
C35 C45 1.403(5) . ?
C35 C48 1.505(5) . ?
C38 C42 1.374(5) . ?
C41 C44 1.365(5) . ?
C42 C45 1.373(6) . ?
O5 C49 1.419(6) . ?
Cl3 C51 1.759(3) . ?
Cl1 C51 1.723(4) . ?
C51 Cl2 1.744(4) . ?

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
C10 O1 C25 117.9(2) . . ?
C4 O3 C22 117.5(2) . . ?
C8 O2 C19 116.6(2) . . ?
C12 O4 C17 116.9(2) . . ?
C1 N1 C5 106.6(2) . . ?
C2 N2 C1 120.4(2) . . ?
N1 C1 N2 128.5(2) . . ?
N1 C1 C3 112.1(2) . . ?
N2 C1 C3 119.4(2) . . ?
N2 C2 N3 128.8(2) . . ?
N2 C2 C9 123.7(2) . . ?
N3 C2 C9 107.4(2) . . ?
C15 C3 C13 123.1(2) . . ?
C15 C3 C1 130.3(2) . . ?
C13 C3 C1 106.5(2) . . ?
C2 N3 C21 113.2(2) . . ?
O3 C4 C6 125.2(2) . . ?
O3 C4 C12 114.7(2) . . ?
C6 C4 C12 120.1(2) . . ?
C5 C5 N1 121.9(3) 2_675 . ?
C5 C5 C13 128.7(3) 2_675 . ?
N1 C5 C13 109.4(2) . . ?
C4 C6 C9 118.1(2) . . ?
C10 C7 C13 118.1(2) . . ?
C15 C8 O2 124.1(2) . . ?
C15 C8 C10 120.4(2) . . ?
O2 C8 C10 115.5(2) . . ?
C14 C9 C6 121.7(2) . . ?
C14 C9 C2 108.1(2) . . ?
C6 C9 C2 130.2(2) . . ?
O1 C10 C7 122.8(2) . . ?
O1 C10 C8 115.3(2) . . ?
C7 C10 C8 121.7(2) . . ?
C12 C11 C14 118.2(2) . . ?
O4 C12 C11 123.3(2) . . ?
O4 C12 C4 115.4(2) . . ?
C11 C12 C4 121.3(2) . . ?
C3 C13 C7 119.1(2) . . ?
C3 C13 C5 105.3(2) . . ?
C7 C13 C5 135.6(2) . . ?
C9 C14 C11 120.6(2) . . ?
C9 C14 C21 109.6(2) . . ?
C11 C14 C21 129.8(2) . . ?
C8 C15 C3 117.6(2) . . ?
C17 C16 C32 116.8(3) . . ?
C17 C16 C43 122.2(3) . . ?
C32 C16 C43 121.0(3) . . ?
C20 C17 C16 123.5(3) . . ?
C20 C17 O4 117.5(3) . . ?
C16 C17 O4 118.9(3) . . ?
C25 C18 C38 117.5(3) . . ?
C25 C18 C31 121.1(3) . . ?
C38 C18 C31 121.4(3) . . ?
C24 C19 C28 123.5(3) . . ?
C24 C19 O2 119.2(3) . . ?
C28 C19 O2 117.2(3) . . ?
C17 C20 C27 117.1(3) . . ?
C17 C20 C37 121.7(3) . . ?
C27 C20 C37 121.2(3) . . ?
N3 C21 C14 101.6(2) . . ?
C23 C22 C30 124.0(3) . . ?
C23 C22 O3 117.7(3) . . ?
C30 C22 O3 118.1(3) . . ?
C22 C23 C29 116.3(3) . . ?
C22 C23 C46 122.1(3) . . ?
C29 C23 C46 121.7(3) . . ?
C19 C24 C44 116.5(3) . . ?
C19 C24 C47 121.3(3) . . ?
C44 C24 C47 122.2(3) . . ?
C18 C25 O1 117.5(3) . . ?
C18 C25 C35 123.1(3) . . ?
O1 C25 C35 119.1(3) . . ?
C36 C27 C20 121.0(3) . . ?
C19 C28 C33 117.4(3) . . ?
C19 C28 C26 121.4(3) . . ?
C33 C28 C26 121.3(3) . . ?
C34 C29 C23 121.4(3) . . ?
C40 C30 C22 117.4(3) . . ?
C40 C30 C39 121.7(3) . . ?
C22 C30 C39 120.9(3) . . ?
C36 C32 C16 120.9(3) . . ?
C41 C33 C28 120.4(3) . . ?
C29 C34 C40 120.4(3) . . ?
C25 C35 C45 116.9(3) . . ?
C25 C35 C48 121.5(3) . . ?
C45 C35 C48 121.5(3) . . ?
C27 C36 C32 120.6(3) . . ?
C42 C38 C18 120.6(3) . . ?
C30 C40 C34 120.5(3) . . ?
C44 C41 C33 121.0(3) . . ?
C45 C42 C38 120.8(3) . . ?
C41 C44 C24 121.2(3) . . ?
C42 C45 C35 120.9(3) . . ?
Cl1 C51 Cl2 112.2(2) . . ?
Cl1 C51 Cl3 113.6(2) . . ?
Cl2 C51 Cl3 110.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_diisoindole
_database_code_depnum_ccdc_archive 'CCDC 1542987'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        diisoindole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H122 N2 O4 S2'
_chemical_formula_sum            'C88 H122 N2 O4 S2'
_chemical_formula_weight         1336.00

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'
S S 0.3331 0.5567 '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'

_cell_length_a                   8.9041(4)
_cell_length_b                   14.0916(7)
_cell_length_c                   16.2768(8)
_cell_angle_alpha                104.121(4)
_cell_angle_beta                 91.824(4)
_cell_angle_gamma                94.954(4)
_cell_volume                     1970.23(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    10934
_cell_measurement_theta_min      3.2466
_cell_measurement_theta_max      67.0305

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.05818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24257
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         67.14
_reflns_number_total             12106
_reflns_number_gt                10984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0822P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.316(13)
_refine_ls_number_reflns         12106
_refine_ls_number_parameters     883
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.97538(8) 0.87277(5) 0.64161(4) 0.02846(16) Uani 1 1 d . . .
S2 S 0.81442(8) 0.68453(5) 0.08150(4) 0.03077(17) Uani 1 1 d . . .
O4 O 1.3481(2) 1.13494(13) 0.49449(12) 0.0248(4) Uani 1 1 d . . .
O1 O 0.4608(2) 0.40957(13) 0.22066(12) 0.0245(4) Uani 1 1 d . . .
O3 O 1.2993(2) 1.06803(12) 0.33664(11) 0.0230(4) Uani 1 1 d . . .
O2 O 0.5240(2) 0.46443(13) 0.37854(12) 0.0260(4) Uani 1 1 d . . .
N1 N 0.9095(3) 0.75770(15) 0.24548(14) 0.0209(5) Uani 1 1 d . . .
C1 C 1.0838(3) 0.92109(18) 0.49536(17) 0.0191(5) Uani 1 1 d . . .
N2 N 0.9116(3) 0.78276(15) 0.47717(14) 0.0207(5) Uani 1 1 d . . .
C2 C 0.3950(3) 0.38641(19) 0.13807(17) 0.0217(6) Uani 1 1 d . . .
C3 C 0.7322(3) 0.62236(18) 0.22547(16) 0.0194(5) Uani 1 1 d . . .
C4 C 1.1250(3) 0.93138(18) 0.35099(17) 0.0209(5) Uani 1 1 d . . .
H4 H 1.1068 0.9074 0.2927 0.025 Uiso 1 1 calc R . .
C5 C 0.7024(3) 0.60196(19) 0.36741(17) 0.0206(5) Uani 1 1 d . . .
H5 H 0.7253 0.6218 0.4256 0.025 Uiso 1 1 calc R . .
C6 C 0.6289(3) 0.54198(18) 0.19002(17) 0.0217(6) Uani 1 1 d . . .
H6 H 0.6051 0.5227 0.1319 0.026 Uiso 1 1 calc R . .
C7 C 0.5626(3) 0.49178(19) 0.24510(17) 0.0209(6) Uani 1 1 d . . .
C8 C 1.2510(3) 1.05101(18) 0.47269(17) 0.0207(6) Uani 1 1 d . . .
C9 C 1.1824(3) 1.00394(18) 0.52904(17) 0.0213(6) Uani 1 1 d . . .
H9 H 1.2019 1.0271 0.5873 0.026 Uiso 1 1 calc R . .
C10 C 1.4106(3) 1.16937(19) 0.57773(18) 0.0250(6) Uani 1 1 d . . .
C11 C 1.2229(3) 1.01441(18) 0.38464(17) 0.0204(5) Uani 1 1 d . . .
C12 C 0.9463(3) 0.79813(18) 0.39747(17) 0.0200(5) Uani 1 1 d . . .
C13 C 0.8799(3) 0.73862(18) 0.32418(16) 0.0194(5) Uani 1 1 d . . .
C14 C 0.6006(3) 0.52201(18) 0.33295(17) 0.0210(6) Uani 1 1 d . . .
C15 C 0.8451(3) 0.7677(2) 0.64554(18) 0.0283(6) Uani 1 1 d . . .
H15A H 0.7891 0.7842 0.6964 0.034 Uiso 1 1 calc R . .
H15B H 0.7734 0.7535 0.5970 0.034 Uiso 1 1 calc R . .
C16 C 0.8242(3) 0.69169(19) 0.18907(17) 0.0211(6) Uani 1 1 d . . .
C17 C 0.9882(3) 0.85456(19) 0.53301(17) 0.0202(5) Uani 1 1 d . . .
C18 C 0.4584(3) 0.31763(19) 0.07590(19) 0.0265(6) Uani 1 1 d . . .
C19 C 0.7701(3) 0.65254(18) 0.31228(16) 0.0201(6) Uani 1 1 d . . .
C20 C 1.0541(3) 0.88475(18) 0.40819(17) 0.0204(5) Uani 1 1 d . . .
C21 C 1.3323(4) 1.23525(19) 0.63444(19) 0.0284(6) Uani 1 1 d . . .
C22 C 1.2987(3) 1.02624(19) 0.24952(17) 0.0244(6) Uani 1 1 d . . .
C23 C 0.9436(4) 0.7892(2) 0.07443(19) 0.0288(6) Uani 1 1 d . . .
H23A H 0.9252 0.8469 0.1181 0.035 Uiso 1 1 calc R . .
H23B H 1.0472 0.7754 0.0823 0.035 Uiso 1 1 calc R . .
C24 C 0.5396(3) 0.4909(2) 0.46697(18) 0.0259(6) Uani 1 1 d . . .
C25 C 1.1945(3) 1.0583(2) 0.19739(18) 0.0285(6) Uani 1 1 d . . .
C26 C 0.1938(4) 0.3983(2) 0.0435(2) 0.0375(7) Uani 1 1 d . . .
H26 H 0.1054 0.4245 0.0320 0.045 Uiso 1 1 calc R . .
C27 C 1.4006(3) 0.9597(2) 0.21860(19) 0.0294(6) Uani 1 1 d . . .
C28 C 0.3849(4) 0.2918(2) -0.0044(2) 0.0342(7) Uani 1 1 d . . .
H28 H 0.4243 0.2467 -0.0480 0.041 Uiso 1 1 calc R . .
C29 C 0.2619(3) 0.4268(2) 0.1247(2) 0.0308(7) Uani 1 1 d . . .
C30 C 0.7709(4) 0.8527(2) -0.02319(19) 0.0320(7) Uani 1 1 d . . .
H30A H 0.7823 0.9208 0.0091 0.038 Uiso 1 1 calc R . .
H30B H 0.6909 0.8185 0.0007 0.038 Uiso 1 1 calc R . .
C31 C 0.5980(4) 0.2715(2) 0.0949(2) 0.0317(7) Uani 1 1 d . . .
H31 H 0.6409 0.3088 0.1509 0.038 Uiso 1 1 calc R . .
C32 C 0.5232(4) 0.8869(2) -0.2154(2) 0.0361(7) Uani 1 1 d . . .
H32A H 0.5162 0.8179 -0.2452 0.043 Uiso 1 1 calc R . .
H32B H 0.5959 0.9221 -0.2430 0.043 Uiso 1 1 calc R . .
C33 C 1.6300(4) 0.4885(2) 0.9081(2) 0.0335(7) Uani 1 1 d . . .
H33A H 1.6644 0.5008 0.9673 0.040 Uiso 1 1 calc R . .
H33B H 1.5662 0.4268 0.8937 0.040 Uiso 1 1 calc R . .
C34 C 0.5809(4) 0.8978(2) -0.1241(2) 0.0366(7) Uani 1 1 d . . .
H34A H 0.6000 0.9673 -0.0965 0.044 Uiso 1 1 calc R . .
H34B H 0.5023 0.8701 -0.0944 0.044 Uiso 1 1 calc R . .
C35 C 0.2542(4) 0.3322(2) -0.0203(2) 0.0384(8) Uani 1 1 d . . .
H35 H 0.2071 0.3145 -0.0744 0.046 Uiso 1 1 calc R . .
C36 C 0.2147(4) 1.0731(2) -0.1873(2) 0.0358(7) Uani 1 1 d . . .
H36A H 0.2260 1.1444 -0.1709 0.043 Uiso 1 1 calc R . .
H36B H 0.1671 1.0528 -0.2441 0.043 Uiso 1 1 calc R . .
C37 C 0.4633(4) 0.5674(2) 0.5108(2) 0.0334(7) Uani 1 1 d . . .
C38 C 1.0944(4) 1.1367(2) 0.2369(2) 0.0324(7) Uani 1 1 d . . .
H38 H 1.0533 1.1187 0.2868 0.039 Uiso 1 1 calc R . .
C39 C 1.1832(4) 1.2649(2) 0.6075(2) 0.0322(7) Uani 1 1 d . . .
H39 H 1.1287 1.2065 0.5695 0.039 Uiso 1 1 calc R . .
C40 C 0.1951(4) 0.4994(3) 0.1954(2) 0.0480(9) Uani 1 1 d . . .
H40 H 0.2510 0.5013 0.2487 0.058 Uiso 1 1 calc R . .
C41 C 1.5512(4) 1.1418(2) 0.5958(2) 0.0301(6) Uani 1 1 d . . .
C42 C 1.3962(4) 0.9215(2) 0.1303(2) 0.0376(7) Uani 1 1 d . . .
H42 H 1.4628 0.8762 0.1069 0.045 Uiso 1 1 calc R . .
C43 C 1.5370(4) 0.5704(2) 0.8974(2) 0.0373(7) Uani 1 1 d . . .
H43A H 1.6023 0.6315 0.9096 0.045 Uiso 1 1 calc R . .
H43B H 1.5001 0.5566 0.8385 0.045 Uiso 1 1 calc R . .
C44 C 1.5428(4) 1.2476(2) 0.7355(2) 0.0426(8) Uani 1 1 d . . .
H44 H 1.5868 1.2736 0.7898 0.051 Uiso 1 1 calc R . .
C45 C 0.4766(4) 0.5869(3) 0.5996(2) 0.0489(10) Uani 1 1 d . . .
H45 H 0.4308 0.6392 0.6321 0.059 Uiso 1 1 calc R . .
C46 C 1.6297(4) 1.0693(2) 0.5306(2) 0.0382(8) Uani 1 1 d . . .
H46 H 1.5843 1.0676 0.4746 0.046 Uiso 1 1 calc R . .
C47 C 0.6226(4) 0.4312(2) 0.50571(19) 0.0319(7) Uani 1 1 d . . .
C48 C 1.1959(4) 1.0178(2) 0.11077(19) 0.0360(7) Uani 1 1 d . . .
H48 H 1.1290 1.0367 0.0740 0.043 Uiso 1 1 calc R . .
C49 C 0.7238(4) 0.8488(2) -0.11508(18) 0.0308(6) Uani 1 1 d . . .
H49A H 0.8053 0.8807 -0.1398 0.037 Uiso 1 1 calc R . .
H49B H 0.7082 0.7806 -0.1469 0.037 Uiso 1 1 calc R . .
C50 C 0.9169(4) 0.8076(2) -0.01332(18) 0.0312(6) Uani 1 1 d . . .
H50A H 1.0006 0.8510 -0.0239 0.037 Uiso 1 1 calc R . .
H50B H 0.9152 0.7457 -0.0557 0.037 Uiso 1 1 calc R . .
C51 C 0.6267(4) 0.4533(3) 0.5938(2) 0.0456(9) Uani 1 1 d . . .
H51 H 0.6783 0.4152 0.6224 0.055 Uiso 1 1 calc R . .
C52 C 0.9243(4) 0.6768(2) 0.6454(2) 0.0378(7) Uani 1 1 d . . .
H52A H 0.9951 0.6674 0.6007 0.045 Uiso 1 1 calc R . .
H52B H 0.8503 0.6199 0.6333 0.045 Uiso 1 1 calc R . .
C53 C 1.4033(4) 1.2741(2) 0.7148(2) 0.0396(8) Uani 1 1 d . . .
H53 H 1.3559 1.3186 0.7552 0.048 Uiso 1 1 calc R . .
C54 C 0.5561(5) 0.5301(3) 0.6393(2) 0.0530(10) Uani 1 1 d . . .
H54 H 0.5621 0.5441 0.6983 0.064 Uiso 1 1 calc R . .
C55 C 1.0096(5) 0.6843(3) 0.7307(2) 0.0447(9) Uani 1 1 d . . .
H55A H 1.0812 0.7426 0.7435 0.054 Uiso 1 1 calc R . .
H55B H 0.9381 0.6920 0.7750 0.054 Uiso 1 1 calc R . .
C56 C 0.1118(4) 1.0356(3) -0.1268(2) 0.0470(8) Uani 1 1 d . . .
H56A H 0.1715 1.0360 -0.0758 0.056 Uiso 1 1 calc R . .
H56B H 0.0746 0.9679 -0.1531 0.056 Uiso 1 1 calc R . .
C57 C 1.2950(4) 0.9501(2) 0.0784(2) 0.0400(8) Uani 1 1 d . . .
H57 H 1.2930 0.9233 0.0202 0.048 Uiso 1 1 calc R . .
C58 C 0.3713(4) 1.0359(2) -0.1890(2) 0.0408(8) Uani 1 1 d . . .
H58A H 0.4336 1.0681 -0.2240 0.049 Uiso 1 1 calc R . .
H58B H 0.4176 1.0546 -0.1319 0.049 Uiso 1 1 calc R . .
C59 C 0.3696(4) 0.9251(2) -0.2228(2) 0.0373(7) Uani 1 1 d . . .
H59A H 0.3340 0.9073 -0.2821 0.045 Uiso 1 1 calc R . .
H59B H 0.2984 0.8929 -0.1920 0.045 Uiso 1 1 calc R . .
C60 C 1.1568(4) 0.5943(3) 0.8185(2) 0.0478(9) Uani 1 1 d . . .
H60A H 1.2058 0.5344 0.8136 0.057 Uiso 1 1 calc R . .
H60B H 1.0731 0.5915 0.8549 0.057 Uiso 1 1 calc R . .
C61 C 0.3634(4) 0.6215(2) 0.4654(2) 0.0434(8) Uani 1 1 d . . .
H61 H 0.4064 0.6225 0.4109 0.052 Uiso 1 1 calc R . .
C62 C 0.7178(6) 0.2761(5) 0.0319(4) 0.090(2) Uani 1 1 d . . .
H62A H 0.6836 0.2338 -0.0223 0.135 Uiso 1 1 calc R . .
H62B H 0.8092 0.2551 0.0513 0.135 Uiso 1 1 calc R . .
H62C H 0.7365 0.3425 0.0266 0.135 Uiso 1 1 calc R . .
C63 C 0.6043(5) 0.2665(2) 0.3959(3) 0.0496(9) Uani 1 1 d . . .
H63A H 0.5217 0.2444 0.4253 0.074 Uiso 1 1 calc R . .
H63B H 0.6617 0.2125 0.3730 0.074 Uiso 1 1 calc R . .
H63C H 0.5657 0.2919 0.3507 0.074 Uiso 1 1 calc R . .
C64 C 1.4047(4) 0.5845(3) 0.9527(2) 0.0445(8) Uani 1 1 d . . .
H64A H 1.4393 0.5895 1.0109 0.053 Uiso 1 1 calc R . .
H64B H 1.3321 0.5270 0.9352 0.053 Uiso 1 1 calc R . .
C65 C 1.7653(4) 0.4787(3) 0.8541(2) 0.0453(8) Uani 1 1 d . . .
H65A H 1.8193 0.5432 0.8611 0.054 Uiso 1 1 calc R . .
H65B H 1.7302 0.4551 0.7950 0.054 Uiso 1 1 calc R . .
C66 C 1.3258(5) 0.6756(3) 0.9496(2) 0.0488(9) Uani 1 1 d . . .
H66A H 1.2407 0.6783 0.9856 0.059 Uiso 1 1 calc R . .
H66B H 1.3955 0.7333 0.9735 0.059 Uiso 1 1 calc R . .
C67 C 1.0936(4) 0.5955(2) 0.7315(2) 0.0464(8) Uani 1 1 d . . .
H67A H 1.0256 0.5365 0.7095 0.056 Uiso 1 1 calc R . .
H67B H 1.1760 0.5940 0.6937 0.056 Uiso 1 1 calc R . .
C68 C 1.5138(4) 0.9303(2) 0.2770(2) 0.0388(8) Uani 1 1 d . . .
H68 H 1.4974 0.9664 0.3351 0.047 Uiso 1 1 calc R . .
C69 C 1.6752(4) 0.9602(3) 0.2582(3) 0.0568(10) Uani 1 1 d . . .
H69A H 1.6970 0.9231 0.2029 0.085 Uiso 1 1 calc R . .
H69B H 1.7440 0.9473 0.2999 0.085 Uiso 1 1 calc R . .
H69C H 1.6864 1.0291 0.2601 0.085 Uiso 1 1 calc R . .
C70 C 1.6172(4) 1.1834(2) 0.6772(2) 0.0409(8) Uani 1 1 d . . .
H70 H 1.7119 1.1675 0.6918 0.049 Uiso 1 1 calc R . .
C71 C 1.8742(4) 0.4096(3) 0.8750(3) 0.0495(9) Uani 1 1 d . . .
H71A H 1.9093 0.4321 0.9335 0.074 Uiso 1 1 calc R . .
H71B H 1.9586 0.4086 0.8396 0.074 Uiso 1 1 calc R . .
H71C H 1.8235 0.3446 0.8650 0.074 Uiso 1 1 calc R . .
C72 C -0.0231(4) 1.0939(3) -0.1012(2) 0.0487(9) Uani 1 1 d . . .
H72A H -0.0814 1.0639 -0.0632 0.058 Uiso 1 1 calc R . .
H72B H 0.0136 1.1602 -0.0703 0.058 Uiso 1 1 calc R . .
C73 C 0.2100(5) 0.6017(3) 0.1814(4) 0.0774(16) Uani 1 1 d . . .
H73A H 0.3144 0.6218 0.1762 0.116 Uiso 1 1 calc R . .
H73B H 0.1720 0.6465 0.2287 0.116 Uiso 1 1 calc R . .
H73C H 0.1531 0.6020 0.1303 0.116 Uiso 1 1 calc R . .
C74 C 1.7997(4) 1.0979(3) 0.5295(3) 0.0563(11) Uani 1 1 d . . .
H74A H 1.8491 1.0925 0.5812 0.084 Uiso 1 1 calc R . .
H74B H 1.8163 1.1644 0.5244 0.084 Uiso 1 1 calc R . .
H74C H 1.8401 1.0547 0.4821 0.084 Uiso 1 1 calc R . .
C75 C 0.2057(4) 0.5660(3) 0.4470(3) 0.0526(9) Uani 1 1 d . . .
H75A H 0.2134 0.5000 0.4145 0.079 Uiso 1 1 calc R . .
H75B H 0.1439 0.5988 0.4155 0.079 Uiso 1 1 calc R . .
H75C H 0.1609 0.5643 0.4996 0.079 Uiso 1 1 calc R . .
C76 C 0.5587(5) 0.1671(3) 0.1000(4) 0.0877(19) Uani 1 1 d . . .
H76A H 0.5005 0.1667 0.1486 0.132 Uiso 1 1 calc R . .
H76B H 0.6498 0.1366 0.1051 0.132 Uiso 1 1 calc R . .
H76C H 0.5008 0.1313 0.0495 0.132 Uiso 1 1 calc R . .
C77 C 0.0287(5) 0.4670(3) 0.2042(3) 0.0605(11) Uani 1 1 d . . .
H77A H -0.0295 0.4693 0.1542 0.091 Uiso 1 1 calc R . .
H77B H -0.0081 0.5104 0.2528 0.091 Uiso 1 1 calc R . .
H77C H 0.0194 0.4011 0.2112 0.091 Uiso 1 1 calc R . .
C78 C 1.6031(5) 0.9662(3) 0.5445(3) 0.0629(12) Uani 1 1 d . . .
H78A H 1.6478 0.9206 0.5005 0.094 Uiso 1 1 calc R . .
H78B H 1.4965 0.9476 0.5431 0.094 Uiso 1 1 calc R . .
H78C H 1.6481 0.9653 0.5987 0.094 Uiso 1 1 calc R . .
C79 C 1.2690(4) 0.6811(2) 0.8621(2) 0.0430(8) Uani 1 1 d . . .
H79A H 1.3545 0.6836 0.8269 0.052 Uiso 1 1 calc R . .
H79B H 1.2213 0.7414 0.8671 0.052 Uiso 1 1 calc R . .
C80 C 0.7055(4) 0.3474(2) 0.4577(2) 0.0395(7) Uani 1 1 d . . .
H80 H 0.7468 0.3168 0.5003 0.047 Uiso 1 1 calc R . .
C81 C 0.8407(4) 0.3829(3) 0.4138(3) 0.0556(10) Uani 1 1 d . . .
H81A H 0.8055 0.4065 0.3667 0.083 Uiso 1 1 calc R . .
H81B H 0.9008 0.3294 0.3937 0.083 Uiso 1 1 calc R . .
H81C H 0.9008 0.4351 0.4534 0.083 Uiso 1 1 calc R . .
C82 C 1.0827(5) 1.3006(3) 0.6803(3) 0.0576(11) Uani 1 1 d . . .
H82A H 1.0753 1.2542 0.7148 0.086 Uiso 1 1 calc R . .
H82B H 0.9839 1.3067 0.6579 0.086 Uiso 1 1 calc R . .
H82C H 1.1254 1.3634 0.7140 0.086 Uiso 1 1 calc R . .
C83 C -0.1247(5) 1.0990(3) -0.1749(2) 0.0507(9) Uani 1 1 d . . .
H83A H -0.0726 1.1376 -0.2081 0.076 Uiso 1 1 calc R . .
H83B H -0.2137 1.1288 -0.1543 0.076 Uiso 1 1 calc R . .
H83C H -0.1530 1.0338 -0.2093 0.076 Uiso 1 1 calc R . .
C84 C 1.2088(4) 1.3427(3) 0.5563(3) 0.0522(9) Uani 1 1 d . . .
H84A H 1.2620 1.4012 0.5918 0.078 Uiso 1 1 calc R . .
H84B H 1.1131 1.3577 0.5365 0.078 Uiso 1 1 calc R . .
H84C H 1.2673 1.3176 0.5086 0.078 Uiso 1 1 calc R . .
C86 C 1.1851(4) 1.2370(2) 0.2683(2) 0.0449(8) Uani 1 1 d . . .
H86A H 1.2669 1.2320 0.3064 0.067 Uiso 1 1 calc R . .
H86B H 1.1207 1.2840 0.2974 0.067 Uiso 1 1 calc R . .
H86C H 1.2248 1.2579 0.2207 0.067 Uiso 1 1 calc R . .
C87 C 0.9604(4) 1.1441(3) 0.1789(3) 0.0550(10) Uani 1 1 d . . .
H87A H 0.9962 1.1670 0.1314 0.082 Uiso 1 1 calc R . .
H87B H 0.8954 1.1894 0.2098 0.082 Uiso 1 1 calc R . .
H87C H 0.9052 1.0805 0.1588 0.082 Uiso 1 1 calc R . .
C85 C 1.4908(5) 0.8209(3) 0.2738(3) 0.0617(11) Uani 1 1 d . . .
H85A H 1.3901 0.8047 0.2888 0.093 Uiso 1 1 calc R . .
H85B H 1.5621 0.8058 0.3132 0.093 Uiso 1 1 calc R . .
H85C H 1.5057 0.7833 0.2175 0.093 Uiso 1 1 calc R . .
C88 C 0.3512(6) 0.7278(3) 0.5138(4) 0.094(2) Uani 1 1 d . . .
H88A H 0.2994 0.7286 0.5648 0.141 Uiso 1 1 calc R . .
H88B H 0.2959 0.7603 0.4789 0.141 Uiso 1 1 calc R . .
H88C H 0.4505 0.7614 0.5281 0.141 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.732(3) . ?
S1 C15 1.815(3) . ?
S2 C16 1.728(3) . ?
S2 C23 1.820(3) . ?
O4 C8 1.368(3) . ?
O4 C10 1.402(3) . ?
O1 C7 1.376(3) . ?
O1 C2 1.400(3) . ?
O3 C11 1.370(3) . ?
O3 C22 1.396(3) . ?
O2 C14 1.380(3) . ?
O2 C24 1.395(3) . ?
N1 C16 1.305(3) . ?
N1 C13 1.400(3) . ?
C1 C9 1.384(4) . ?
C1 C20 1.394(4) . ?
C1 C17 1.468(4) . ?
N2 C17 1.307(4) . ?
N2 C12 1.406(3) . ?
C2 C18 1.391(4) . ?
C2 C29 1.391(4) . ?
C3 C6 1.389(4) . ?
C3 C19 1.394(4) . ?
C3 C16 1.466(4) . ?
C4 C11 1.382(4) . ?
C4 C20 1.400(4) . ?
C5 C14 1.374(4) . ?
C5 C19 1.396(4) . ?
C6 C7 1.387(4) . ?
C7 C14 1.410(4) . ?
C8 C9 1.384(4) . ?
C8 C11 1.406(4) . ?
C10 C41 1.386(4) . ?
C10 C21 1.391(4) . ?
C12 C13 1.363(3) . ?
C12 C20 1.457(4) . ?
C13 C19 1.460(4) . ?
C15 C52 1.514(4) . ?
C18 C28 1.393(4) . ?
C18 C31 1.510(4) . ?
C21 C53 1.396(5) . ?
C21 C39 1.509(5) . ?
C22 C27 1.378(4) . ?
C22 C25 1.412(4) . ?
C23 C50 1.527(4) . ?
C24 C37 1.383(4) . ?
C24 C47 1.410(4) . ?
C25 C48 1.387(4) . ?
C25 C38 1.513(4) . ?
C26 C35 1.374(5) . ?
C26 C29 1.387(5) . ?
C27 C42 1.405(4) . ?
C27 C68 1.515(5) . ?
C28 C35 1.382(5) . ?
C29 C40 1.516(4) . ?
C30 C50 1.516(5) . ?
C30 C49 1.527(4) . ?
C31 C76 1.505(5) . ?
C31 C62 1.511(5) . ?
C32 C34 1.523(4) . ?
C32 C59 1.525(5) . ?
C33 C65 1.511(5) . ?
C33 C43 1.517(5) . ?
C34 C49 1.518(4) . ?
C36 C56 1.521(5) . ?
C36 C58 1.530(5) . ?
C37 C45 1.403(5) . ?
C37 C61 1.508(5) . ?
C38 C87 1.525(5) . ?
C38 C86 1.528(4) . ?
C39 C82 1.520(5) . ?
C39 C84 1.536(5) . ?
C40 C73 1.510(6) . ?
C40 C77 1.535(6) . ?
C41 C70 1.398(5) . ?
C41 C46 1.516(4) . ?
C42 C57 1.367(5) . ?
C43 C64 1.504(5) . ?
C44 C70 1.372(5) . ?
C44 C53 1.382(5) . ?
C45 C54 1.370(6) . ?
C46 C78 1.525(5) . ?
C46 C74 1.534(5) . ?
C47 C51 1.390(4) . ?
C47 C80 1.513(5) . ?
C48 C57 1.377(5) . ?
C51 C54 1.368(6) . ?
C52 C55 1.537(5) . ?
C55 C67 1.514(5) . ?
C56 C72 1.525(5) . ?
C58 C59 1.522(4) . ?
C60 C67 1.512(5) . ?
C60 C79 1.522(5) . ?
C61 C88 1.528(5) . ?
C61 C75 1.531(5) . ?
C63 C80 1.525(5) . ?
C64 C66 1.526(5) . ?
C65 C71 1.519(5) . ?
C66 C79 1.518(5) . ?
C68 C69 1.525(5) . ?
C68 C85 1.525(5) . ?
C72 C83 1.498(5) . ?
C80 C81 1.529(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C15 100.56(13) . . ?
C16 S2 C23 102.21(13) . . ?
C8 O4 C10 120.3(2) . . ?
C7 O1 C2 117.9(2) . . ?
C11 O3 C22 117.19(19) . . ?
C14 O2 C24 119.5(2) . . ?
C16 N1 C13 106.2(2) . . ?
C9 C1 C20 122.1(3) . . ?
C9 C1 C17 133.6(3) . . ?
C20 C1 C17 104.3(2) . . ?
C17 N2 C12 105.7(2) . . ?
C18 C2 C29 123.6(3) . . ?
C18 C2 O1 118.2(2) . . ?
C29 C2 O1 117.9(2) . . ?
C6 C3 C19 122.6(2) . . ?
C6 C3 C16 133.0(2) . . ?
C19 C3 C16 104.4(2) . . ?
C11 C4 C20 117.3(2) . . ?
C14 C5 C19 117.8(2) . . ?
C7 C6 C3 117.1(2) . . ?
O1 C7 C6 124.7(2) . . ?
O1 C7 C14 114.7(2) . . ?
C6 C7 C14 120.6(2) . . ?
O4 C8 C9 125.5(2) . . ?
O4 C8 C11 113.6(2) . . ?
C9 C8 C11 120.9(2) . . ?
C1 C9 C8 117.5(2) . . ?
C41 C10 C21 124.6(3) . . ?
C41 C10 O4 117.9(3) . . ?
C21 C10 O4 117.3(3) . . ?
O3 C11 C4 123.9(2) . . ?
O3 C11 C8 114.5(2) . . ?
C4 C11 C8 121.7(2) . . ?
C13 C12 N2 121.5(2) . . ?
C13 C12 C20 128.5(2) . . ?
N2 C12 C20 110.0(2) . . ?
C12 C13 N1 121.0(2) . . ?
C12 C13 C19 129.3(2) . . ?
N1 C13 C19 109.7(2) . . ?
C5 C14 O2 125.0(2) . . ?
C5 C14 C7 121.9(2) . . ?
O2 C14 C7 113.1(2) . . ?
C52 C15 S1 112.6(2) . . ?
N1 C16 C3 113.5(2) . . ?
N1 C16 S2 124.9(2) . . ?
C3 C16 S2 121.6(2) . . ?
N2 C17 C1 113.8(2) . . ?
N2 C17 S1 123.7(2) . . ?
C1 C17 S1 122.5(2) . . ?
C2 C18 C28 116.8(3) . . ?
C2 C18 C31 121.6(3) . . ?
C28 C18 C31 121.6(3) . . ?
C3 C19 C5 120.0(2) . . ?
C3 C19 C13 106.1(2) . . ?
C5 C19 C13 133.9(2) . . ?
C1 C20 C4 120.6(2) . . ?
C1 C20 C12 106.2(2) . . ?
C4 C20 C12 133.2(2) . . ?
C10 C21 C53 115.9(3) . . ?
C10 C21 C39 120.8(3) . . ?
C53 C21 C39 123.2(3) . . ?
C27 C22 O3 119.6(3) . . ?
C27 C22 C25 123.6(3) . . ?
O3 C22 C25 116.7(2) . . ?
C50 C23 S2 107.8(2) . . ?
C37 C24 O2 118.8(3) . . ?
C37 C24 C47 124.3(3) . . ?
O2 C24 C47 116.7(3) . . ?
C48 C25 C22 116.6(3) . . ?
C48 C25 C38 123.7(3) . . ?
C22 C25 C38 119.6(3) . . ?
C35 C26 C29 121.3(3) . . ?
C22 C27 C42 117.0(3) . . ?
C22 C27 C68 121.6(3) . . ?
C42 C27 C68 121.4(3) . . ?
C35 C28 C18 121.1(3) . . ?
C26 C29 C2 117.0(3) . . ?
C26 C29 C40 121.5(3) . . ?
C2 C29 C40 121.5(3) . . ?
C50 C30 C49 113.7(2) . . ?
C76 C31 C18 110.9(3) . . ?
C76 C31 C62 110.6(4) . . ?
C18 C31 C62 112.7(3) . . ?
C34 C32 C59 113.6(3) . . ?
C65 C33 C43 113.3(3) . . ?
C49 C34 C32 114.6(2) . . ?
C26 C35 C28 120.2(3) . . ?
C56 C36 C58 113.5(3) . . ?
C24 C37 C45 116.1(3) . . ?
C24 C37 C61 121.5(3) . . ?
C45 C37 C61 122.2(3) . . ?
C25 C38 C87 113.7(3) . . ?
C25 C38 C86 111.3(3) . . ?
C87 C38 C86 110.2(3) . . ?
C21 C39 C82 114.2(3) . . ?
C21 C39 C84 110.4(3) . . ?
C82 C39 C84 110.3(3) . . ?
C73 C40 C29 111.5(3) . . ?
C73 C40 C77 109.8(3) . . ?
C29 C40 C77 111.1(3) . . ?
C10 C41 C70 117.0(3) . . ?
C10 C41 C46 121.6(3) . . ?
C70 C41 C46 121.4(3) . . ?
C57 C42 C27 120.6(3) . . ?
C64 C43 C33 114.6(3) . . ?
C70 C44 C53 121.0(3) . . ?
C54 C45 C37 121.1(3) . . ?
C41 C46 C78 110.6(3) . . ?
C41 C46 C74 113.5(3) . . ?
C78 C46 C74 109.7(3) . . ?
C51 C47 C24 116.2(3) . . ?
C51 C47 C80 119.6(3) . . ?
C24 C47 C80 124.3(3) . . ?
C57 C48 C25 120.9(3) . . ?
C34 C49 C30 113.4(2) . . ?
C30 C50 C23 113.3(2) . . ?
C54 C51 C47 121.1(4) . . ?
C15 C52 C55 112.2(3) . . ?
C44 C53 C21 121.1(3) . . ?
C51 C54 C45 121.2(3) . . ?
C67 C55 C52 113.3(3) . . ?
C36 C56 C72 115.4(3) . . ?
C42 C57 C48 121.3(3) . . ?
C59 C58 C36 113.9(3) . . ?
C58 C59 C32 113.8(3) . . ?
C67 C60 C79 116.0(3) . . ?
C37 C61 C88 113.6(4) . . ?
C37 C61 C75 109.7(3) . . ?
C88 C61 C75 109.7(3) . . ?
C43 C64 C66 113.6(3) . . ?
C33 C65 C71 114.0(3) . . ?
C79 C66 C64 115.6(3) . . ?
C60 C67 C55 113.7(3) . . ?
C27 C68 C69 111.2(3) . . ?
C27 C68 C85 112.2(3) . . ?
C69 C68 C85 111.2(3) . . ?
C44 C70 C41 120.3(3) . . ?
C83 C72 C56 113.7(3) . . ?
C66 C79 C60 113.1(3) . . ?
C47 C80 C63 114.1(3) . . ?
C47 C80 C81 112.4(3) . . ?
C63 C80 C81 111.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        67.14
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_hexaisoindole
_database_code_depnum_ccdc_archive 'CCDC 1546494'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        hexaisoindole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C202 H249 Cl14 N9 O15'
_chemical_formula_weight         3539.40

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

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

_cell_length_a                   18.0089(5)
_cell_length_b                   19.4187(5)
_cell_length_c                   29.7417(7)
_cell_angle_alpha                90.357(2)
_cell_angle_beta                 95.539(2)
_cell_angle_gamma                107.328(2)
_cell_volume                     9875.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    18852
_cell_measurement_theta_min      3.2178
_cell_measurement_theta_max      67.1671

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3764
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67519
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         67.27
_reflns_number_total             34508
_reflns_number_gt                23534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)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         34508
_refine_ls_number_parameters     2215
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3551
_refine_ls_wR_factor_gt          0.3263
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8169(2) 0.8012(2) 0.35675(12) 0.027 Uani 1 1 d . . .
H1 H 0.7959 0.8349 0.3686 0.033 Uiso 1 1 calc R . .
C2 C 0.8090(2) 0.5355(2) 0.15599(13) 0.029 Uani 1 1 d . . .
H2 H 0.8531 0.5750 0.1628 0.035 Uiso 1 1 calc R . .
C3 C 0.4254(2) 0.38172(19) 0.22698(12) 0.025 Uani 1 1 d . . .
C4 C 0.7424(2) 0.52584(19) 0.17823(12) 0.025 Uani 1 1 d . . .
C5 C 0.4371(2) 0.34218(19) 0.18818(12) 0.025 Uani 1 1 d . . .
C6 C 0.6742(2) 0.4136(2) 0.13719(12) 0.027 Uani 1 1 d . . .
H6 H 0.6308 0.3731 0.1313 0.033 Uiso 1 1 calc R . .
C7 C 0.7602(2) 0.6697(2) 0.26370(12) 0.026 Uani 1 1 d . . .
C8 C 0.7409(2) 0.4226(2) 0.11538(13) 0.028 Uani 1 1 d . . .
C9 C 0.5423(2) 0.43561(19) 0.20077(12) 0.023 Uani 1 1 d . . .
C10 C 0.6162(2) 0.47753(18) 0.19632(12) 0.023 Uani 1 1 d . . .
C11 C 0.5628(2) 1.1242(2) 0.38774(13) 0.028 Uani 1 1 d . . .
C12 C 0.5944(2) 0.7822(2) 0.24876(12) 0.027 Uani 1 1 d . . .
C13 C 0.1811(2) 0.0037(2) -0.00863(13) 0.035 Uani 1 1 d . . .
C14 C 0.6362(2) 0.9719(2) 0.34955(13) 0.030 Uani 1 1 d . . .
C15 C 0.6142(2) 0.8814(2) 0.29481(13) 0.028 Uani 1 1 d . . .
C16 C 0.4855(2) 0.8106(2) 0.18568(13) 0.031 Uani 1 1 d . . .
C17 C 0.6749(2) 0.46759(19) 0.16821(12) 0.024 Uani 1 1 d . . .
C18 C 0.3847(2) 0.25085(19) 0.13393(12) 0.025 Uani 1 1 d . . .
C19 C 0.4890(2) 0.4433(2) 0.23426(12) 0.025 Uani 1 1 d . . .
C20 C 0.5616(2) 0.7322(2) 0.21232(12) 0.028 Uani 1 1 d . . .
H20 H 0.5756 0.6901 0.2094 0.033 Uiso 1 1 calc R . .
C21 C 0.2611(3) 0.2911(3) 0.35256(16) 0.048 Uani 1 1 d . . .
C22 C 0.8871(2) 0.7936(2) 0.37551(13) 0.031 Uani 1 1 d . . .
C23 C 0.7284(2) 0.5711(2) 0.21340(13) 0.026 Uani 1 1 d . . .
C24 C 0.4773(2) 0.5870(2) 0.34210(13) 0.033 Uani 1 1 d . . .
C25 C 0.3671(2) 0.4131(2) 0.28839(14) 0.032 Uani 1 1 d . . .
C26 C 0.6650(2) 1.1049(2) 0.44127(14) 0.037 Uani 1 1 d . . .
H26 H 0.6974 1.1167 0.4682 0.045 Uiso 1 1 calc R . .
C27 C 0.2531(2) 0.3369(2) 0.31754(15) 0.037 Uani 1 1 d . . .
C28 C 0.8840(2) 0.7006(2) 0.32063(14) 0.034 Uani 1 1 d . . .
H28 H 0.9061 0.6681 0.3084 0.041 Uiso 1 1 calc R . .
C29 C 0.6209(2) 1.0330(2) 0.37211(13) 0.029 Uani 1 1 d . . .
C30 C 0.3634(2) 0.3646(2) 0.25352(13) 0.032 Uani 1 1 d . . .
H30 H 0.3216 0.3228 0.2480 0.038 Uiso 1 1 calc R . .
C31 C 0.4922(2) 0.4924(2) 0.26933(12) 0.027 Uani 1 1 d . . .
H31 H 0.5340 0.5344 0.2745 0.032 Uiso 1 1 calc R . .
C32 C 0.6117(2) 1.1412(2) 0.42873(13) 0.031 Uani 1 1 d . . .
C33 C 0.9123(2) 0.8900(2) 0.43162(13) 0.032 Uani 1 1 d . . .
C34 C 0.2007(2) 0.0971(2) 0.10045(12) 0.027 Uani 1 1 d . . .
C35 C 0.6569(2) 0.78778(19) 0.28488(12) 0.026 Uani 1 1 d . . .
C36 C 0.5478(3) 0.5955(2) 0.36775(14) 0.036 Uani 1 1 d . . .
C37 C 0.2220(2) 0.0787(2) 0.05861(12) 0.028 Uani 1 1 d . . .
C38 C 0.9203(2) 0.7437(2) 0.35796(15) 0.035 Uani 1 1 d . . .
C39 C 0.5697(2) 0.8421(2) 0.25375(13) 0.028 Uani 1 1 d . . .
C40 C 0.2508(2) 0.1528(2) 0.12781(12) 0.028 Uani 1 1 d . . .
H40 H 0.2373 0.1654 0.1554 0.034 Uiso 1 1 calc R . .
C41 C 0.3434(2) 0.1715(2) 0.07191(13) 0.031 Uani 1 1 d . . .
C42 C 0.7785(2) 0.75638(19) 0.31929(12) 0.025 Uani 1 1 d . . .
C43 C 0.3217(2) 0.18905(19) 0.11276(12) 0.025 Uani 1 1 d . . .
C44 C 0.1893(2) 0.3199(2) 0.28458(16) 0.040 Uani 1 1 d . . .
C45 C 0.8135(2) 0.7073(2) 0.30195(13) 0.028 Uani 1 1 d . . .
C46 C 0.5666(2) 1.0694(2) 0.35922(13) 0.029 Uani 1 1 d . . .
H46 H 0.5340 1.0571 0.3323 0.035 Uiso 1 1 calc R . .
C47 C 0.7040(2) 0.3022(2) 0.08521(14) 0.034 Uani 1 1 d . . .
C48 C 0.7057(2) 0.74631(19) 0.28980(12) 0.025 Uani 1 1 d . . .
C49 C 0.5144(2) 0.8584(2) 0.22262(14) 0.032 Uani 1 1 d . . .
H49 H 0.4980 0.8990 0.2265 0.038 Uiso 1 1 calc R . .
C50 C 0.1400(4) 0.2065(3) 0.3200(2) 0.061 Uani 1 1 d . . .
H50 H 0.1019 0.1621 0.3207 0.073 Uiso 1 1 calc R . .
C51 C 1.0199(2) 0.6869(2) 0.37020(16) 0.038 Uani 1 1 d . . .
C52 C 0.8070(2) 0.4840(2) 0.12345(13) 0.029 Uani 1 1 d . . .
C53 C 0.9864(3) 0.5810(3) 0.1152(2) 0.057 Uani 1 1 d . . .
C54 C 0.4230(3) 0.8874(2) 0.14484(14) 0.037 Uani 1 1 d . . .
C55 C 0.2161(2) -0.0508(2) -0.01023(15) 0.040 Uani 1 1 d . . .
C56 C 0.9438(3) 0.9584(2) 0.41599(15) 0.040 Uani 1 1 d . . .
C57 C 0.1334(3) 0.2531(3) 0.28619(19) 0.052 Uani 1 1 d . . .
H57 H 0.0910 0.2396 0.2641 0.062 Uiso 1 1 calc R . .
C58 C 0.0538(2) 0.1368(2) 0.12273(15) 0.038 Uani 1 1 d . . .
C59 C 0.9359(3) 1.0160(3) 0.4411(2) 0.057 Uani 1 1 d . . .
H59 H 0.9576 1.0630 0.4322 0.069 Uiso 1 1 calc R . .
C60 C 0.4307(2) 0.4764(2) 0.29621(13) 0.030 Uani 1 1 d . . .
C61 C 0.5078(2) 0.7485(2) 0.18105(12) 0.028 Uani 1 1 d . . .
C62 C 0.0880(2) 0.0856(2) 0.13918(13) 0.030 Uani 1 1 d . . .
C63 C 0.5041(3) 1.2099(2) 0.30663(17) 0.043 Uani 1 1 d . . .
C64 C 0.4860(2) 0.6414(2) 0.13389(13) 0.034 Uani 1 1 d . . .
C65 C 0.7379(3) 1.2726(3) 0.57199(19) 0.062 Uani 1 1 d . . .
H65 H 0.7685 1.2906 0.5989 0.074 Uiso 1 1 calc R . .
C66 C 0.4229(2) 0.2207(3) 0.06527(15) 0.044 Uani 1 1 d . . .
H66A H 0.4602 0.1939 0.0632 0.052 Uiso 1 1 calc R . .
H66B H 0.4216 0.2484 0.0384 0.052 Uiso 1 1 calc R . .
C67 C 0.5781(3) 0.5333(3) 0.38102(17) 0.046 Uani 1 1 d . . .
H67 H 0.5433 0.4901 0.3646 0.055 Uiso 1 1 calc R . .
C68 C -0.0056(3) 0.1287(3) 0.19252(19) 0.055 Uani 1 1 d . . .
H68 H -0.0392 0.1421 0.2102 0.066 Uiso 1 1 calc R . .
C69 C 0.3646(3) 1.0611(3) 0.36803(19) 0.052 Uani 1 1 d . . .
H69 H 0.4084 1.0479 0.3840 0.062 Uiso 1 1 calc R . .
C70 C 0.4481(3) 0.6436(2) 0.32901(14) 0.039 Uani 1 1 d . . .
C71 C 0.0803(2) 0.0570(2) 0.18198(14) 0.037 Uani 1 1 d . . .
C72 C 1.0030(3) 0.6259(3) 0.39613(18) 0.048 Uani 1 1 d . . .
C73 C 0.1135(3) 0.0920(3) -0.04179(17) 0.047 Uani 1 1 d U . .
H73 H 0.1149 0.1016 -0.0093 0.056 Uiso 1 1 calc R . .
C74 C 0.6686(2) 1.0496(2) 0.41206(14) 0.036 Uani 1 1 d . . .
C75 C 0.9152(2) 0.5556(2) 0.08899(16) 0.040 Uani 1 1 d . . .
C76 C 1.0853(3) 0.5816(3) 0.3517(2) 0.060 Uani 1 1 d . . .
H76 H 1.1079 0.5457 0.3456 0.072 Uiso 1 1 calc R . .
C77 C 0.2937(2) 0.1160(2) 0.04412(13) 0.034 Uani 1 1 d . . .
H77 H 0.3080 0.1040 0.0166 0.041 Uiso 1 1 calc R . .
C78 C 0.1545(2) 0.0347(2) -0.04594(15) 0.040 Uani 1 1 d . . .
C79 C 0.7191(3) 1.0002(3) 0.41681(16) 0.045 Uani 1 1 d . . .
H79A H 0.7742 1.0269 0.4179 0.054 Uiso 1 1 calc R . .
H79B H 0.7102 0.9719 0.4436 0.054 Uiso 1 1 calc R . .
C80 C 0.3968(3) 1.1104(3) 0.33078(17) 0.045 Uani 1 1 d . . .
C81 C 0.6069(3) 0.1972(3) 0.0542(2) 0.064 Uani 1 1 d U . .
H81 H 0.5677 0.1725 0.0320 0.077 Uiso 1 1 calc R . .
C82 C 0.5556(4) 0.5717(4) 0.10042(17) 0.064 Uani 1 1 d . . .
H82 H 0.5992 0.5677 0.0875 0.077 Uiso 1 1 calc R . .
C83 C 0.6487(3) 1.2193(2) 0.49433(14) 0.038 Uani 1 1 d . . .
C84 C 0.7948(4) 0.2952(3) 0.15660(18) 0.059 Uani 1 1 d . . .
H84 H 0.8208 0.3446 0.1481 0.071 Uiso 1 1 calc R . .
C85 C 0.7348(3) 1.3137(3) 0.4470(2) 0.056 Uani 1 1 d . . .
H85 H 0.7212 1.2747 0.4238 0.067 Uiso 1 1 calc R . .
C86 C 0.4674(3) 0.9325(3) 0.11516(17) 0.050 Uani 1 1 d . . .
C87 C 0.4935(3) 0.7128(2) 0.34415(16) 0.048 Uani 1 1 d . . .
H87 H 0.4763 0.7523 0.3364 0.058 Uiso 1 1 calc R . .
C88 C 1.1000(3) 0.6416(3) 0.3267(2) 0.057 Uani 1 1 d . . .
H88 H 1.1322 0.6460 0.3036 0.069 Uiso 1 1 calc R . .
C89 C 0.1224(3) 0.0036(3) 0.19787(16) 0.046 Uani 1 1 d . . .
H89 H 0.1749 0.0201 0.1878 0.055 Uiso 1 1 calc R . .
C90 C 0.4237(4) 0.6398(3) 0.45318(18) 0.060 Uani 1 1 d . . .
H90A H 0.4481 0.6465 0.4252 0.072 Uiso 1 1 calc R . .
H90B H 0.3916 0.6719 0.4536 0.072 Uiso 1 1 calc R . .
C91 C 0.5907(3) 0.6664(2) 0.38186(15) 0.044 Uani 1 1 d . . .
H91 H 0.6385 0.6747 0.3993 0.053 Uiso 1 1 calc R . .
C92 C 0.1799(3) 0.3722(3) 0.24858(18) 0.053 Uani 1 1 d . . .
H92 H 0.2310 0.4087 0.2483 0.064 Uiso 1 1 calc R . .
C93 C 0.4254(3) 0.5797(2) 0.14090(15) 0.044 Uani 1 1 d . . .
C94 C 0.6475(3) 0.2734(3) 0.04973(17) 0.051 Uani 1 1 d . . .
C95 C 0.6268(3) 0.1617(3) 0.0914(3) 0.069 Uani 1 1 d U . .
H95 H 0.5982 0.1136 0.0939 0.083 Uiso 1 1 calc R . .
C96 C 0.6829(3) 0.1907(3) 0.1233(2) 0.061 Uani 1 1 d . . .
H96 H 0.6944 0.1637 0.1472 0.073 Uiso 1 1 calc R . .
C97 C 0.7250(3) 0.2628(2) 0.12065(18) 0.048 Uani 1 1 d . . .
C98 C 0.2390(3) -0.0846(3) 0.03235(16) 0.047 Uani 1 1 d . . .
H98 H 0.2624 -0.0454 0.0550 0.057 Uiso 1 1 calc R . .
C99 C 0.3482(5) 0.9664(4) 0.1561(2) 0.082 Uani 1 1 d . . .
H99 H 0.3090 0.9780 0.1699 0.098 Uiso 1 1 calc R . .
C100 C 0.8691(3) 0.8765(3) 0.46814(16) 0.049 Uani 1 1 d . . .
C101 C 0.7159(3) 1.2791(3) 0.49129(17) 0.046 Uani 1 1 d . . .
C102 C -0.0106(3) 0.1618(3) 0.0477(2) 0.065 Uani 1 1 d . . .
H10A H -0.0396 0.1877 0.0626 0.098 Uiso 1 1 calc R . .
H10B H -0.0406 0.1118 0.0438 0.098 Uiso 1 1 calc R . .
H10C H 0.0000 0.1816 0.0187 0.098 Uiso 1 1 calc R . .
C103 C 0.5640(3) 0.7235(3) 0.37058(17) 0.051 Uani 1 1 d . . .
H103 H 0.5934 0.7699 0.3807 0.061 Uiso 1 1 calc R . .
C104 C 0.4714(2) 1.1602(2) 0.33767(14) 0.035 Uani 1 1 d . . .
C105 C 1.0679(3) 0.6964(3) 0.33506(17) 0.045 Uani 1 1 d . . .
C106 C 0.6243(3) 1.1863(3) 0.53283(16) 0.047 Uani 1 1 d . . .
C107 C 1.0375(3) 0.5732(3) 0.3860(2) 0.059 Uani 1 1 d . . .
H107 H 1.0281 0.5316 0.4026 0.071 Uiso 1 1 calc R . .
C108 C 0.4592(3) 1.2087(3) 0.26552(18) 0.053 Uani 1 1 d . . .
H108 H 0.4793 1.2410 0.2436 0.063 Uiso 1 1 calc R . .
C109 C 0.4321(4) 0.5140(3) 0.12602(19) 0.061 Uani 1 1 d . . .
H109 H 0.3928 0.4715 0.1301 0.074 Uiso 1 1 calc R . .
C110 C 0.1647(3) 0.0082(3) -0.08830(16) 0.051 Uani 1 1 d . . .
H110 H 0.1478 0.0274 -0.1145 0.061 Uiso 1 1 calc R . .
C111 C 0.6165(3) 0.7071(4) 0.10820(18) 0.061 Uani 1 1 d . . .
H111 H 0.6035 0.7476 0.1217 0.074 Uiso 1 1 calc R . .
C112 C 0.5495(4) 1.1236(3) 0.5324(2) 0.058 Uani 1 1 d . . .
H112 H 0.5294 1.1117 0.5006 0.070 Uiso 1 1 calc R . .
C113 C 0.5532(3) 0.6405(3) 0.11417(15) 0.048 Uani 1 1 d . . .
C114 C 1.0856(3) 0.7653(3) 0.30911(19) 0.058 Uani 1 1 d . . .
H114 H 1.0397 0.7828 0.3074 0.069 Uiso 1 1 calc R . .
C115 C 0.6725(4) 1.2145(3) 0.57323(18) 0.061 Uani 1 1 d . . .
H115 H 0.6598 1.1935 0.6006 0.073 Uiso 1 1 calc R . .
C116 C 0.1324(4) -0.0014(4) 0.24921(19) 0.068 Uani 1 1 d . . .
H11A H 0.1512 0.0463 0.2629 0.102 Uiso 1 1 calc R . .
H11B H 0.1693 -0.0272 0.2574 0.102 Uiso 1 1 calc R . .
H11C H 0.0829 -0.0264 0.2596 0.102 Uiso 1 1 calc R . .
C117 C 0.3635(3) 0.9026(3) 0.16566(18) 0.056 Uani 1 1 d . . .
C118 C 0.3547(3) 1.1118(3) 0.2892(2) 0.059 Uani 1 1 d . . .
H118 H 0.3048 1.0795 0.2830 0.070 Uiso 1 1 calc R . .
C119 C 0.9373(5) 0.6584(4) 0.0448(3) 0.080 Uani 1 1 d . . .
H119 H 0.9212 0.6839 0.0214 0.096 Uiso 1 1 calc R . .
C120 C 0.8632(3) 0.9371(4) 0.49146(18) 0.066 Uani 1 1 d . . .
H120 H 0.8352 0.9303 0.5166 0.079 Uiso 1 1 calc R . .
C121 C 0.2243(3) -0.0747(3) -0.05351(16) 0.049 Uani 1 1 d . . .
H121 H 0.2474 -0.1112 -0.0566 0.059 Uiso 1 1 calc R . .
C122 C 0.1987(3) -0.0447(3) -0.09152(16) 0.054 Uani 1 1 d . . .
H122 H 0.2049 -0.0612 -0.1199 0.065 Uiso 1 1 calc R . .
C123 C 0.2013(4) 0.2249(3) 0.35219(19) 0.057 Uani 1 1 d . . .
H123 H 0.2042 0.1928 0.3749 0.068 Uiso 1 1 calc R . .
C124 C 0.3694(3) 0.6283(3) 0.30148(17) 0.049 Uani 1 1 d . . .
H124 H 0.3667 0.5911 0.2784 0.059 Uiso 1 1 calc R . .
C125 C 0.3019(3) 0.5970(4) 0.3305(2) 0.063 Uani 1 1 d . . .
H12A H 0.3088 0.5550 0.3450 0.095 Uiso 1 1 calc R . .
H12B H 0.2531 0.5840 0.3116 0.095 Uiso 1 1 calc R . .
H12C H 0.3017 0.6325 0.3531 0.095 Uiso 1 1 calc R . .
C126 C 0.3271(4) 0.3083(5) 0.3897(2) 0.076 Uani 1 1 d . . .
H126 H 0.3144 0.2660 0.4086 0.091 Uiso 1 1 calc R . .
C127 C 0.2986(4) -0.1240(4) 0.0273(2) 0.074 Uani 1 1 d . . .
H12D H 0.2776 -0.1627 0.0051 0.110 Uiso 1 1 calc R . .
H12E H 0.3107 -0.1433 0.0558 0.110 Uiso 1 1 calc R . .
H12F H 0.3452 -0.0911 0.0179 0.110 Uiso 1 1 calc R . .
C128 C 0.4048(3) 0.3104(4) 0.3747(2) 0.062 Uani 1 1 d . . .
H12G H 0.3976 0.2731 0.3519 0.093 Uiso 1 1 calc R . .
H12H H 0.4384 0.3031 0.4000 0.093 Uiso 1 1 calc R . .
H12I H 0.4281 0.3566 0.3624 0.093 Uiso 1 1 calc R . .
C129 C 0.5309(4) 0.9123(4) 0.0941(2) 0.072 Uani 1 1 d . . .
H129 H 0.5165 0.8595 0.0927 0.086 Uiso 1 1 calc R . .
C130 C 0.3556(3) 0.5874(3) 0.1625(2) 0.054 Uani 1 1 d . . .
H130 H 0.3761 0.6240 0.1871 0.065 Uiso 1 1 calc R . .
C131 C 0.7540(6) 0.5952(7) 0.0308(4) 0.128 Uani 1 1 d . . .
H13A H 0.7739 0.6445 0.0225 0.192 Uiso 1 1 calc R . .
H13B H 0.7441 0.5939 0.0620 0.192 Uiso 1 1 calc R . .
H13C H 0.7063 0.5720 0.0123 0.192 Uiso 1 1 calc R . .
C132 C 0.8963(3) 1.0039(4) 0.4790(2) 0.066 Uani 1 1 d . . .
H132 H 0.8926 1.0429 0.4961 0.079 Uiso 1 1 calc R . .
C133 C 0.4870(6) 1.1433(4) 0.5546(4) 0.125 Uani 1 1 d . . .
H13D H 0.5060 1.1595 0.5853 0.187 Uiso 1 1 calc R . .
H13E H 0.4417 1.1019 0.5543 0.187 Uiso 1 1 calc R . .
H13F H 0.4733 1.1813 0.5386 0.187 Uiso 1 1 calc R . .
C134 C 0.9860(4) 0.9715(4) 0.37349(18) 0.069 Uani 1 1 d . . .
H134 H 0.9796 0.9240 0.3594 0.083 Uiso 1 1 calc R . .
C135 C 0.6860(4) 1.3624(4) 0.4341(2) 0.073 Uani 1 1 d . . .
H13G H 0.6321 1.3378 0.4374 0.109 Uiso 1 1 calc R . .
H13H H 0.6912 1.3754 0.4032 0.109 Uiso 1 1 calc R . .
H13I H 0.7034 1.4053 0.4533 0.109 Uiso 1 1 calc R . .
C136 C 0.6247(4) 0.7212(5) 0.0571(2) 0.087 Uani 1 1 d . . .
H13J H 0.6448 0.6857 0.0442 0.131 Uiso 1 1 calc R . .
H13K H 0.6599 0.7685 0.0539 0.131 Uiso 1 1 calc R . .
H13L H 0.5744 0.7179 0.0416 0.131 Uiso 1 1 calc R . .
C137 C 0.0063(3) 0.1580(3) 0.15066(19) 0.051 Uani 1 1 d . . .
H137 H -0.0178 0.1924 0.1410 0.061 Uiso 1 1 calc R . .
C138 C 1.0128(3) 0.5375(4) 0.1501(2) 0.068 Uani 1 1 d . . .
H138 H 0.9663 0.5071 0.1628 0.082 Uiso 1 1 calc R . .
C139 C 0.8895(3) 0.5900(3) 0.05324(19) 0.055 Uani 1 1 d . . .
C140 C 1.0067(5) 0.6888(4) 0.0696(3) 0.085 Uani 1 1 d . . .
H140 H 1.0368 0.7352 0.0636 0.102 Uiso 1 1 calc R . .
C141 C 1.0724(4) 1.0083(4) 0.3824(2) 0.080 Uani 1 1 d . . .
H14A H 1.0811 1.0540 0.3980 0.120 Uiso 1 1 calc R . .
H14B H 1.0950 1.0160 0.3542 0.120 Uiso 1 1 calc R . .
H14C H 1.0962 0.9786 0.4007 0.120 Uiso 1 1 calc R . .
C142 C 0.7599(3) 1.3051(3) 0.5328(2) 0.060 Uani 1 1 d . . .
H142 H 0.8044 1.3448 0.5336 0.072 Uiso 1 1 calc R . .
C143 C 0.5396(5) 0.9379(5) 0.0456(2) 0.106 Uani 1 1 d . . .
H14D H 0.4888 0.9288 0.0293 0.158 Uiso 1 1 calc R . .
H14E H 0.5689 0.9122 0.0308 0.158 Uiso 1 1 calc R . .
H14F H 0.5666 0.9887 0.0464 0.158 Uiso 1 1 calc R . .
C144 C 0.0668(3) 0.1685(3) 0.07647(17) 0.047 Uani 1 1 d . . .
H144 H 0.0950 0.1412 0.0607 0.056 Uiso 1 1 calc R . .
C145 C 0.5842(3) 1.2638(3) 0.3164(2) 0.053 Uani 1 1 d . . .
H145 H 0.5991 1.2618 0.3488 0.064 Uiso 1 1 calc R . .
C146 C 0.9494(4) 0.6185(4) 0.4334(2) 0.068 Uani 1 1 d . . .
H146 H 0.9475 0.6673 0.4404 0.081 Uiso 1 1 calc R . .
C147 C 0.8542(5) 0.2542(5) 0.1577(3) 0.086 Uani 1 1 d . . .
H14G H 0.9012 0.2813 0.1756 0.129 Uiso 1 1 calc R . .
H14H H 0.8656 0.2471 0.1274 0.129 Uiso 1 1 calc R . .
H14I H 0.8334 0.2082 0.1707 0.129 Uiso 1 1 calc R . .
C148 C 0.6962(4) 0.7045(5) 0.1318(2) 0.083 Uani 1 1 d . . .
H14J H 0.6904 0.6913 0.1626 0.125 Uiso 1 1 calc R . .
H14K H 0.7341 0.7512 0.1311 0.125 Uiso 1 1 calc R . .
H14L H 0.7134 0.6695 0.1162 0.125 Uiso 1 1 calc R . .
C149 C 0.4956(4) 0.5111(3) 0.10557(19) 0.069 Uani 1 1 d . . .
H149 H 0.4980 0.4668 0.0949 0.083 Uiso 1 1 calc R . .
C150 C 1.0668(6) 0.5824(5) 0.1887(3) 0.113 Uani 1 1 d . . .
H15A H 1.1140 0.6112 0.1774 0.169 Uiso 1 1 calc R . .
H15B H 1.0793 0.5511 0.2111 0.169 Uiso 1 1 calc R . .
H15C H 1.0414 0.6133 0.2020 0.169 Uiso 1 1 calc R . .
C151 C 0.5893(3) 0.3713(3) 0.02236(19) 0.058 Uani 1 1 d . . .
H15D H 0.5357 0.3459 0.0257 0.087 Uiso 1 1 calc R . .
H15E H 0.5917 0.4044 -0.0017 0.087 Uiso 1 1 calc R . .
H15F H 0.6136 0.3976 0.0500 0.087 Uiso 1 1 calc R . .
C152 C 0.0311(3) 0.0804(3) 0.20816(17) 0.051 Uani 1 1 d . . .
H152 H 0.0235 0.0626 0.2368 0.061 Uiso 1 1 calc R . .
C153 C 0.1652(3) -0.1351(4) 0.0507(2) 0.064 Uani 1 1 d . . .
H15G H 0.1285 -0.1089 0.0544 0.096 Uiso 1 1 calc R . .
H15H H 0.1797 -0.1526 0.0794 0.096 Uiso 1 1 calc R . .
H15I H 0.1417 -0.1752 0.0297 0.096 Uiso 1 1 calc R . .
C154 C 0.4469(4) 0.9969(3) 0.1064(2) 0.069 Uani 1 1 d . . .
H154 H 0.4733 1.0293 0.0861 0.082 Uiso 1 1 calc R . .
C155 C 0.3582(4) 0.6933(4) 0.2766(2) 0.074 Uani 1 1 d . . .
H15J H 0.3572 0.7300 0.2982 0.111 Uiso 1 1 calc R . .
H15K H 0.3097 0.6790 0.2574 0.111 Uiso 1 1 calc R . .
H15L H 0.4007 0.7121 0.2585 0.111 Uiso 1 1 calc R . .
C156 C 0.3009(4) 0.6147(4) 0.1305(3) 0.077 Uani 1 1 d . . .
H15M H 0.3299 0.6588 0.1179 0.115 Uiso 1 1 calc R . .
H15N H 0.2609 0.6235 0.1467 0.115 Uiso 1 1 calc R . .
H15O H 0.2774 0.5792 0.1066 0.115 Uiso 1 1 calc R . .
C157 C 0.3876(5) 1.0117(3) 0.1278(3) 0.080 Uani 1 1 d . . .
H157 H 0.3756 1.0544 0.1220 0.096 Uiso 1 1 calc R . .
C158 C 0.6086(4) 0.9398(5) 0.1238(3) 0.095 Uani 1 1 d . . .
H15P H 0.6219 0.9912 0.1283 0.142 Uiso 1 1 calc R . .
H15Q H 0.6488 0.9281 0.1092 0.142 Uiso 1 1 calc R . .
H15R H 0.6039 0.9173 0.1525 0.142 Uiso 1 1 calc R . .
C159 C 0.1172(4) 0.2473(3) 0.0807(2) 0.076 Uani 1 1 d . . .
H15S H 0.0890 0.2759 0.0938 0.113 Uiso 1 1 calc R . .
H15T H 0.1297 0.2643 0.0513 0.113 Uiso 1 1 calc R . .
H15U H 0.1646 0.2513 0.0998 0.113 Uiso 1 1 calc R . .
C160 C 0.5753(5) 0.5196(4) 0.4313(2) 0.081 Uani 1 1 d . . .
H16A H 0.6157 0.5570 0.4484 0.122 Uiso 1 1 calc R . .
H16B H 0.5831 0.4737 0.4374 0.122 Uiso 1 1 calc R . .
H16C H 0.5252 0.5196 0.4399 0.122 Uiso 1 1 calc R . .
C161 C 0.5849(4) 1.3410(3) 0.3081(3) 0.093 Uani 1 1 d . . .
H16D H 0.6319 1.3736 0.3232 0.140 Uiso 1 1 calc R . .
H16E H 0.5403 1.3494 0.3198 0.140 Uiso 1 1 calc R . .
H16F H 0.5829 1.3489 0.2763 0.140 Uiso 1 1 calc R . .
C162 C 0.7675(6) 0.3000(6) 0.2030(2) 0.108 Uani 1 1 d . . .
H16G H 0.7335 0.2538 0.2100 0.163 Uiso 1 1 calc R . .
H16H H 0.7398 0.3352 0.2031 0.163 Uiso 1 1 calc R . .
H16I H 0.8121 0.3139 0.2253 0.163 Uiso 1 1 calc R . .
C163 C 1.0326(3) 0.6513(4) 0.1036(3) 0.080 Uani 1 1 d . . .
H163 H 1.0814 0.6721 0.1195 0.096 Uiso 1 1 calc R . .
C164 C 0.3308(4) 0.3688(4) 0.4209(2) 0.069 Uani 1 1 d . . .
H16J H 0.3444 0.4131 0.4052 0.103 Uiso 1 1 calc R . .
H16K H 0.3697 0.3712 0.4459 0.103 Uiso 1 1 calc R . .
H16L H 0.2808 0.3614 0.4320 0.103 Uiso 1 1 calc R . .
C165 C 0.3851(3) 1.1598(3) 0.2569(2) 0.062 Uani 1 1 d . . .
H165 H 0.3559 1.1594 0.2293 0.074 Uiso 1 1 calc R . .
C166 C 0.3301(7) 1.0976(5) 0.4027(3) 0.119 Uani 1 1 d . . .
H16M H 0.3687 1.1411 0.4146 0.179 Uiso 1 1 calc R . .
H16N H 0.3146 1.0655 0.4268 0.179 Uiso 1 1 calc R . .
H16O H 0.2854 1.1090 0.3884 0.179 Uiso 1 1 calc R . .
C167 C 0.8216(4) 1.3554(5) 0.4452(4) 0.104 Uani 1 1 d . . .
H16P H 0.8359 1.3970 0.4655 0.156 Uiso 1 1 calc R . .
H16Q H 0.8301 1.3706 0.4150 0.156 Uiso 1 1 calc R . .
H16R H 0.8531 1.3247 0.4540 0.156 Uiso 1 1 calc R . .
C168 C 0.0820(4) -0.0708(3) 0.1759(2) 0.065 Uani 1 1 d . . .
H16S H 0.0290 -0.0872 0.1833 0.098 Uiso 1 1 calc R . .
H16T H 0.1093 -0.1040 0.1869 0.098 Uiso 1 1 calc R . .
H16U H 0.0823 -0.0682 0.1437 0.098 Uiso 1 1 calc R . .
C169 C 0.5629(6) 1.0553(4) 0.5522(3) 0.105 Uani 1 1 d . . .
H16V H 0.5968 1.0392 0.5345 0.158 Uiso 1 1 calc R . .
H16W H 0.5138 1.0182 0.5519 0.158 Uiso 1 1 calc R . .
H16$ H 0.5868 1.0657 0.5828 0.158 Uiso 1 1 calc R . .
C170 C 0.5888(5) 0.2678(6) -0.0298(3) 0.107 Uani 1 1 d . . .
H17A H 0.6204 0.2395 -0.0393 0.160 Uiso 1 1 calc R . .
H17B H 0.5782 0.2968 -0.0541 0.160 Uiso 1 1 calc R . .
H17C H 0.5404 0.2362 -0.0214 0.160 Uiso 1 1 calc R . .
C171 C 0.0325(5) 0.0661(6) -0.0583(6) 0.222 Uani 1 1 d . . .
H17D H 0.0167 0.1043 -0.0726 0.333 Uiso 1 1 calc R . .
H17E H 0.0021 0.0497 -0.0335 0.333 Uiso 1 1 calc R . .
H17F H 0.0244 0.0268 -0.0798 0.333 Uiso 1 1 calc R . .
C172 C 1.0527(6) 0.4881(6) 0.1300(3) 0.120 Uani 1 1 d . . .
H17G H 1.0152 0.4521 0.1104 0.180 Uiso 1 1 calc R . .
H234 H 1.0750 0.4649 0.1539 0.180 Uiso 1 1 calc R . .
H17I H 1.0934 0.5157 0.1130 0.180 Uiso 1 1 calc R . .
C173 C 0.8130(4) 0.5566(4) 0.0243(2) 0.066 Uani 1 1 d . . .
H173 H 0.7916 0.5069 0.0337 0.079 Uiso 1 1 calc R . .
C174 C 1.1537(5) 0.8225(4) 0.3324(2) 0.088 Uani 1 1 d . . .
H17J H 1.1464 0.8264 0.3638 0.131 Uiso 1 1 calc R . .
H17K H 1.1576 0.8678 0.3186 0.131 Uiso 1 1 calc R . .
H17L H 1.2008 0.8099 0.3298 0.131 Uiso 1 1 calc R . .
C175 C 0.7443(5) 0.7853(7) 0.4855(4) 0.149 Uani 1 1 d . . .
H17M H 0.7367 0.8091 0.5123 0.223 Uiso 1 1 calc R . .
H17N H 0.7201 0.7342 0.4869 0.223 Uiso 1 1 calc R . .
H17O H 0.7211 0.8030 0.4594 0.223 Uiso 1 1 calc R . .
C176 C 0.1577(5) 0.3381(4) 0.2017(2) 0.090 Uani 1 1 d . . .
H17P H 0.1940 0.3128 0.1952 0.135 Uiso 1 1 calc R . .
H17Q H 0.1590 0.3749 0.1802 0.135 Uiso 1 1 calc R . .
H17R H 0.1059 0.3048 0.1999 0.135 Uiso 1 1 calc R . .
C177 C 0.6602(3) 0.5441(4) 0.3668(2) 0.070 Uani 1 1 d . . .
H17S H 0.6588 0.5480 0.3346 0.105 Uiso 1 1 calc R . .
H17T H 0.6778 0.5037 0.3757 0.105 Uiso 1 1 calc R . .
H17U H 0.6955 0.5875 0.3812 0.105 Uiso 1 1 calc R . .
C178 C 0.8756(5) 0.7824(5) 0.5260(3) 0.105 Uani 1 1 d . . .
H17V H 0.8745 0.8146 0.5504 0.157 Uiso 1 1 calc R . .
H17W H 0.9289 0.7885 0.5206 0.157 Uiso 1 1 calc R . .
H236 H 0.8516 0.7335 0.5338 0.157 Uiso 1 1 calc R . .
C179 C 0.1230(5) 0.4113(5) 0.2615(3) 0.107 Uani 1 1 d . . .
H237 H 0.0710 0.3782 0.2590 0.161 Uiso 1 1 calc R . .
H17 H 0.1245 0.4504 0.2417 0.161 Uiso 1 1 calc R . .
H235 H 0.1374 0.4300 0.2921 0.161 Uiso 1 1 calc R . .
C180 C 0.3101(4) 0.5178(4) 0.1840(3) 0.078 Uani 1 1 d . . .
H18A H 0.2904 0.4799 0.1612 0.117 Uiso 1 1 calc R . .
H18B H 0.2672 0.5259 0.1978 0.117 Uiso 1 1 calc R . .
H18C H 0.3442 0.5040 0.2066 0.117 Uiso 1 1 calc R . .
C181 C 0.8296(5) 0.7999(4) 0.4822(2) 0.088 Uani 1 1 d . . .
H181 H 0.8344 0.7674 0.4580 0.105 Uiso 1 1 calc R . .
C182 C 0.8671(4) 0.5748(5) 0.4175(3) 0.102 Uani 1 1 d . . .
H18D H 0.8509 0.5923 0.3892 0.153 Uiso 1 1 calc R . .
H18E H 0.8330 0.5790 0.4395 0.153 Uiso 1 1 calc R . .
H18F H 0.8648 0.5250 0.4134 0.153 Uiso 1 1 calc R . .
C183 C 0.6327(3) 0.3171(4) 0.01127(19) 0.074 Uani 1 1 d . . .
H183 H 0.6837 0.3451 0.0024 0.089 Uiso 1 1 calc R . .
C184 C 0.6443(5) 1.2456(5) 0.2934(5) 0.142 Uani 1 1 d . . .
H18G H 0.6459 1.1982 0.3014 0.214 Uiso 1 1 calc R . .
H18H H 0.6942 1.2801 0.3023 0.214 Uiso 1 1 calc R . .
H18I H 0.6322 1.2464 0.2613 0.214 Uiso 1 1 calc R . .
C185 C 0.3034(5) 0.9918(4) 0.3510(3) 0.107 Uani 1 1 d . . .
H18J H 0.2567 1.0022 0.3391 0.160 Uiso 1 1 calc R . .
H18K H 0.2920 0.9596 0.3755 0.160 Uiso 1 1 calc R . .
H18L H 0.3227 0.9695 0.3277 0.160 Uiso 1 1 calc R . .
C186 C 0.3173(4) 0.8495(5) 0.1964(2) 0.086 Uani 1 1 d . . .
H186 H 0.3499 0.8190 0.2066 0.103 Uiso 1 1 calc R . .
C187 C 0.2420(4) 0.7987(5) 0.1713(3) 0.090 Uani 1 1 d . . .
H18M H 0.2120 0.8269 0.1562 0.136 Uiso 1 1 calc R . .
H18N H 0.2117 0.7685 0.1925 0.136 Uiso 1 1 calc R . .
H18O H 0.2554 0.7691 0.1493 0.136 Uiso 1 1 calc R . .
C188 C 0.9469(5) 1.0123(8) 0.3398(3) 0.162 Uani 1 1 d . . .
H18P H 0.8913 0.9960 0.3410 0.244 Uiso 1 1 calc R . .
H18Q H 0.9585 1.0035 0.3098 0.244 Uiso 1 1 calc R . .
H18R H 0.9663 1.0631 0.3473 0.244 Uiso 1 1 calc R . .
C189 C 0.8252(6) 0.5531(5) -0.0252(3) 0.101 Uani 1 1 d . . .
H18S H 0.7759 0.5305 -0.0425 0.152 Uiso 1 1 calc R . .
H18T H 0.8605 0.5255 -0.0291 0.152 Uiso 1 1 calc R . .
H18U H 0.8468 0.6011 -0.0353 0.152 Uiso 1 1 calc R . .
C190 C 0.3027(6) 0.8846(8) 0.2380(3) 0.157 Uani 1 1 d . . .
H19C H 0.3489 0.8966 0.2591 0.236 Uiso 1 1 calc R . .
H19D H 0.2602 0.8519 0.2515 0.236 Uiso 1 1 calc R . .
H19E H 0.2895 0.9277 0.2302 0.236 Uiso 1 1 calc R . .
C191 C 0.1530(10) 0.1590(7) -0.0597(8) 0.283 Uani 1 1 d . . .
H19K H 0.1321 0.1608 -0.0904 0.425 Uiso 1 1 calc R . .
H19L H 0.2078 0.1638 -0.0587 0.425 Uiso 1 1 calc R . .
H19M H 0.1459 0.1977 -0.0421 0.425 Uiso 1 1 calc R . .
C192 C 0.9800(5) 0.5929(7) 0.4753(3) 0.130 Uani 1 1 d . . .
H19F H 0.9458 0.5922 0.4982 0.195 Uiso 1 1 calc R . .
H19G H 1.0312 0.6247 0.4851 0.195 Uiso 1 1 calc R . .
H19H H 0.9832 0.5451 0.4701 0.195 Uiso 1 1 calc R . .
C193 C 0.8901(4) 0.5040(4) 0.2822(3) 0.090 Uani 1 1 d . . .
H19A H 0.8868 0.5339 0.2566 0.108 Uiso 1 1 calc R . .
H19B H 0.9211 0.5354 0.3071 0.108 Uiso 1 1 calc R . .
C194 C 0.8364(6) 0.1845(7) 0.3087(3) 0.132 Uani 1 1 d . . .
H19I H 0.8115 0.2184 0.2953 0.158 Uiso 1 1 calc RD . .
H19J H 0.8137 0.1391 0.2916 0.158 Uiso 1 1 calc RD . .
C195 C 1.1055(8) 0.7562(5) 0.2606(3) 0.133 Uani 1 1 d . . .
H19N H 1.1223 0.8026 0.2475 0.199 Uiso 1 1 calc R . .
H19O H 1.0600 0.7261 0.2428 0.199 Uiso 1 1 calc R . .
H19P H 1.1467 0.7340 0.2614 0.199 Uiso 1 1 calc R . .
C196 C 0.8942(5) 0.3810(5) 0.0126(3) 0.100 Uani 1 1 d . . .
H19Q H 0.9426 0.4089 0.0014 0.119 Uiso 1 1 calc R . .
H19R H 0.8781 0.4125 0.0325 0.119 Uiso 1 1 calc R . .
C198 C 0.8800(7) 0.9015(8) 0.2086(4) 0.154 Uani 1 1 d U . .
H19S H 0.9030 0.8819 0.1853 0.185 Uiso 1 1 calc RD . .
H19T H 0.8993 0.9537 0.2077 0.185 Uiso 1 1 calc R . .
C199 C 0.0788(7) 0.3554(6) 0.3818(4) 0.127 Uani 1 1 d . . .
H19U H 0.0783 0.3546 0.3491 0.153 Uiso 1 1 calc R . .
H19V H 0.0905 0.3123 0.3924 0.153 Uiso 1 1 calc R . .
C201 C 0.5367(6) 0.0619(4) 0.2259(3) 0.098 Uani 1 1 d . . .
H20A H 0.5074 0.0749 0.2482 0.147 Uiso 1 1 calc R . .
H20B H 0.5062 0.0173 0.2106 0.147 Uiso 1 1 calc R . .
H20C H 0.5488 0.0993 0.2044 0.147 Uiso 1 1 calc R . .
C203 C 0.8833(4) 0.1816(4) 0.5382(2) 0.072 Uani 1 1 d . . .
H20D H 0.9307 0.1744 0.5531 0.086 Uiso 1 1 calc R . .
H20E H 0.8762 0.2244 0.5519 0.086 Uiso 1 1 calc R . .
C204 C 0.9179(4) 0.7480(4) 0.1633(3) 0.091 Uani 1 1 d . . .
H20G H 0.8733 0.7627 0.1692 0.137 Uiso 1 1 calc RD . .
H20H H 0.9091 0.7257 0.1335 0.137 Uiso 1 1 calc R . .
H20I H 0.9635 0.7894 0.1651 0.137 Uiso 1 1 calc R . .
C206 C 0.7752(7) 0.0504(7) 0.2311(4) 0.216 Uani 1 1 d D . .
H20J H 0.8313 0.0677 0.2341 0.324 Uiso 1 1 calc R . .
H20K H 0.7571 0.0190 0.2047 0.324 Uiso 1 1 calc R . .
H20L H 0.7579 0.0243 0.2573 0.324 Uiso 1 1 calc RD . .
Cl1 Cl 0.49588(12) 0.66343(12) 0.49817(6) 0.090 Uani 1 1 d . . .
Cl2 Cl 0.36419(15) 0.55121(10) 0.45414(6) 0.094 Uani 1 1 d . . .
Cl3 Cl 0.79745(14) 0.46591(15) 0.29747(9) 0.111 Uani 1 1 d . . .
Cl4 Cl 0.9379(2) 0.4451(2) 0.2686(2) 0.210 Uani 1 1 d . . .
Cl5 Cl 0.81003(19) 0.1715(2) 0.35757(11) 0.162 Uani 1 1 d . . .
Cl6 Cl 0.93370(15) 0.2151(2) 0.29882(10) 0.143 Uani 1 1 d . . .
Cl7 Cl 0.7711(7) 0.8731(4) 0.1938(3) 0.397 Uani 1 1 d . . .
Cl8 Cl 0.9085(7) 0.8795(5) 0.2535(3) 0.426 Uani 1 1 d . . .
Cl9 Cl -0.0068(3) 0.3519(3) 0.3941(2) 0.281 Uani 1 1 d . . .
Cl12 Cl 0.82098(14) 0.3499(2) -0.03373(10) 0.138 Uani 1 1 d . . .
Cl13 Cl 0.9093(3) 0.3134(2) 0.04140(11) 0.178 Uani 1 1 d . . .
Cl14 Cl 0.15056(18) 0.42724(18) 0.40318(13) 0.142 Uani 1 1 d . . .
Cl15 Cl 0.89311(12) 0.19443(10) 0.47961(7) 0.087 Uani 1 1 d . . .
Cl16 Cl 0.80371(9) 0.10695(10) 0.54619(5) 0.069 Uani 1 1 d . . .
N1 N 0.6923(2) 0.9549(2) 0.37574(13) 0.042 Uani 1 1 d . . .
H1A H 0.7108 0.9206 0.3690 0.050 Uiso 1 1 calc R . .
N2 N 0.59982(19) 0.94134(18) 0.31056(11) 0.031 Uani 1 1 d . . .
N3 N 0.66658(18) 0.85010(17) 0.31227(10) 0.027 Uani 1 1 d . . .
N4 N 0.69664(17) 0.68957(16) 0.25795(10) 0.026 Uani 1 1 d . . .
N5 N 0.78141(17) 0.62566(17) 0.23455(11) 0.028 Uani 1 1 d . . .
N6 N 0.65256(17) 0.54204(16) 0.22136(10) 0.025 Uani 1 1 d . . .
H6A H 0.6295 0.5611 0.2397 0.031 Uiso 1 1 calc R . .
N7 N 0.50638(17) 0.37231(16) 0.17357(10) 0.025 Uani 1 1 d . . .
N8 N 0.37924(17) 0.28175(16) 0.17201(10) 0.027 Uani 1 1 d . . .
N9 N 0.44180(19) 0.26731(19) 0.10655(11) 0.036 Uani 1 1 d . . .
H9 H 0.4849 0.3015 0.1125 0.043 Uiso 1 1 calc R . .
O1 O 0.60115(17) 1.19635(15) 0.45366(10) 0.036 Uani 1 1 d . . .
O2 O 0.51288(16) 1.16463(15) 0.38080(10) 0.035 Uani 1 1 d . . .
O3 O 0.43226(17) 0.81955(15) 0.15116(10) 0.040 Uani 1 1 d . . .
O4 O 0.47390(16) 0.70733(15) 0.14252(9) 0.034 Uani 1 1 d . . .
O5 O 0.93132(18) 0.83233(17) 0.41260(10) 0.044 Uani 1 1 d . . .
O6 O 0.98997(18) 0.74241(17) 0.38101(12) 0.047 Uani 1 1 d . . .
O7 O 0.74817(16) 0.37488(15) 0.08282(9) 0.034 Uani 1 1 d . . .
O8 O 0.86757(16) 0.48582(15) 0.09836(10) 0.036 Uani 1 1 d . . .
O9 O 0.31018(16) 0.40430(17) 0.31787(11) 0.043 Uani 1 1 d . . .
O10 O 0.42613(16) 0.51635(15) 0.33319(10) 0.035 Uani 1 1 d . . .
O11 O 0.12894(15) 0.05568(15) 0.11086(9) 0.032 Uani 1 1 d . . .
O12 O 0.16629(15) 0.02425(16) 0.03433(9) 0.035 Uani 1 1 d . . .
O16 O 0.6037(3) 0.0539(3) 0.2465(2) 0.091 Uani 1 1 d . . .
H230 H 0.5949 0.0135 0.2567 0.137 Uiso 1 1 calc R . .
O20 O 0.9329(3) 0.6826(4) 0.2056(2) 0.125 Uani 1 1 d . . .
H20F H 0.8905 0.6543 0.2099 0.187 Uiso 1 1 calc R . .
O23 O 0.7439(5) 0.1111(5) 0.2268(3) 0.196 Uani 1 1 d D . .
H23 H 0.7799 0.1486 0.2259 0.294 Uiso 1 1 calc RD . .


_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 C22 1.381(5) . ?
C1 C42 1.399(5) . ?
C2 C52 1.377(5) . ?
C2 C4 1.390(5) . ?
C3 C19 1.386(5) . ?
C3 C30 1.391(5) . ?
C3 C5 1.449(5) . ?
C4 C17 1.397(5) . ?
C4 C23 1.449(5) . ?
C5 N7 1.327(5) . ?
C5 N8 1.365(5) . ?
C6 C8 1.386(5) . ?
C6 C17 1.389(5) . ?
C7 N4 1.309(5) . ?
C7 N5 1.370(5) . ?
C7 C45 1.453(5) . ?
C8 O7 1.378(4) . ?
C8 C52 1.411(5) . ?
C9 C10 1.357(5) . ?
C9 N7 1.413(4) . ?
C9 C19 1.484(5) . ?
C10 N6 1.399(4) . ?
C10 C17 1.464(5) . ?
C11 O2 1.362(4) . ?
C11 C46 1.379(5) . ?
C11 C32 1.409(5) . ?
C12 C39 1.375(5) . ?
C12 C20 1.410(5) . ?
C12 C35 1.458(5) . ?
C13 C78 1.379(7) . ?
C13 C55 1.386(7) . ?
C13 O12 1.409(4) . ?
C14 N2 1.319(5) . ?
C14 N1 1.336(5) . ?
C14 C29 1.468(5) . ?
C15 N3 1.334(5) . ?
C15 N2 1.355(5) . ?
C15 C39 1.468(5) . ?
C16 O3 1.384(5) . ?
C16 C49 1.389(5) . ?
C16 C61 1.391(6) . ?
C18 N8 1.304(5) . ?
C18 N9 1.339(5) . ?
C18 C43 1.471(5) . ?
C19 C31 1.395(5) . ?
C20 C61 1.384(5) . ?
C21 C27 1.399(7) . ?
C21 C123 1.409(8) . ?
C21 C126 1.501(8) . ?
C22 O5 1.372(4) . ?
C22 C38 1.403(6) . ?
C23 N5 1.305(5) . ?
C23 N6 1.358(5) . ?
C24 C36 1.382(6) . ?
C24 C70 1.395(6) . ?
C24 O10 1.412(5) . ?
C25 C30 1.379(5) . ?
C25 O9 1.386(4) . ?
C25 C60 1.409(5) . ?
C26 C32 1.376(6) . ?
C26 C74 1.397(5) . ?
C27 C44 1.394(6) . ?
C27 O9 1.402(5) . ?
C28 C38 1.372(5) . ?
C28 C45 1.378(5) . ?
C29 C74 1.373(5) . ?
C29 C46 1.395(5) . ?
C31 C60 1.389(5) . ?
C32 O1 1.368(4) . ?
C33 C100 1.378(7) . ?
C33 C56 1.383(7) . ?
C33 O5 1.396(5) . ?
C34 O11 1.368(4) . ?
C34 C40 1.383(5) . ?
C34 C37 1.412(5) . ?
C35 C48 1.357(5) . ?
C35 N3 1.412(4) . ?
C36 C91 1.402(6) . ?
C36 C67 1.505(7) . ?
C37 O12 1.365(4) . ?
C37 C77 1.390(5) . ?
C38 O6 1.378(5) . ?
C39 C49 1.401(5) . ?
C40 C43 1.380(5) . ?
C41 C43 1.382(5) . ?
C41 C77 1.385(5) . ?
C41 C66 1.498(5) . ?
C42 C45 1.410(5) . ?
C42 C48 1.465(5) . ?
C44 C57 1.389(6) . ?
C44 C92 1.512(7) . ?
C47 C94 1.381(6) . ?
C47 C97 1.395(7) . ?
C47 O7 1.404(5) . ?
C48 N4 1.410(4) . ?
C50 C123 1.349(9) . ?
C50 C57 1.377(8) . ?
C51 O6 1.389(5) . ?
C51 C72 1.390(7) . ?
C51 C105 1.399(7) . ?
C52 O8 1.372(4) . ?
C53 C75 1.386(7) . ?
C53 C163 1.435(9) . ?
C53 C138 1.473(9) . ?
C54 C86 1.384(7) . ?
C54 O3 1.389(5) . ?
C54 C117 1.390(7) . ?
C55 C121 1.402(6) . ?
C55 C98 1.508(7) . ?
C56 C59 1.390(7) . ?
C56 C134 1.521(7) . ?
C58 C62 1.385(6) . ?
C58 C137 1.392(7) . ?
C58 C144 1.521(7) . ?
C59 C132 1.377(9) . ?
C60 O10 1.365(4) . ?
C61 O4 1.374(4) . ?
C62 C71 1.395(6) . ?
C62 O11 1.400(5) . ?
C63 C104 1.381(7) . ?
C63 C108 1.395(7) . ?
C63 C145 1.508(7) . ?
C64 O4 1.388(5) . ?
C64 C93 1.392(6) . ?
C64 C113 1.399(7) . ?
C65 C142 1.366(9) . ?
C65 C115 1.371(9) . ?
C66 N9 1.471(5) . ?
C67 C160 1.524(8) . ?
C67 C177 1.532(7) . ?
C68 C152 1.360(8) . ?
C68 C137 1.381(8) . ?
C69 C185 1.510(8) . ?
C69 C80 1.512(7) . ?
C69 C166 1.526(9) . ?
C70 C87 1.395(7) . ?
C70 C124 1.513(7) . ?
C71 C152 1.403(6) . ?
C71 C89 1.509(7) . ?
C72 C107 1.393(7) . ?
C72 C146 1.518(8) . ?
C73 C191 1.418(11) . ?
C73 C171 1.429(9) . ?
C73 C78 1.517(7) . ?
C74 C79 1.505(6) . ?
C75 C139 1.375(8) . ?
C75 O8 1.417(5) . ?
C76 C88 1.359(9) . ?
C76 C107 1.376(9) . ?
C78 C110 1.408(6) . ?
C79 N1 1.455(5) . ?
C80 C118 1.393(7) . ?
C80 C104 1.397(6) . ?
C81 C95 1.383(10) . ?
C81 C94 1.456(8) . ?
C82 C149 1.363(10) . ?
C82 C113 1.408(8) . ?
C83 C106 1.361(7) . ?
C83 O1 1.400(5) . ?
C83 C101 1.417(7) . ?
C84 C147 1.509(9) . ?
C84 C162 1.521(9) . ?
C84 C97 1.542(8) . ?
C85 C135 1.500(8) . ?
C85 C101 1.504(8) . ?
C85 C167 1.539(9) . ?
C86 C154 1.424(8) . ?
C86 C129 1.502(8) . ?
C87 C103 1.387(8) . ?
C88 C105 1.385(7) . ?
C89 C168 1.521(7) . ?
C89 C116 1.527(7) . ?
C90 Cl1 1.730(6) . ?
C90 Cl2 1.737(7) . ?
C91 C103 1.365(8) . ?
C92 C176 1.504(9) . ?
C92 C179 1.521(9) . ?
C93 C109 1.390(7) . ?
C93 C130 1.511(8) . ?
C94 C183 1.480(9) . ?
C95 C96 1.308(9) . ?
C96 C97 1.386(7) . ?
C98 C127 1.509(8) . ?
C98 C153 1.548(8) . ?
C99 C157 1.319(11) . ?
C99 C117 1.375(9) . ?
C100 C120 1.397(8) . ?
C100 C181 1.526(9) . ?
C101 C142 1.404(7) . ?
C102 C144 1.534(7) . ?
C104 O2 1.409(5) . ?
C105 C114 1.515(8) . ?
C106 C115 1.416(7) . ?
C106 C112 1.523(8) . ?
C108 C165 1.387(8) . ?
C109 C149 1.361(9) . ?
C110 C122 1.349(8) . ?
C111 C113 1.472(8) . ?
C111 C148 1.550(8) . ?
C111 C136 1.559(8) . ?
C112 C133 1.500(10) . ?
C112 C169 1.530(9) . ?
C114 C174 1.494(8) . ?
C114 C195 1.541(11) . ?
C117 C186 1.496(10) . ?
C118 C165 1.378(8) . ?
C119 C140 1.353(11) . ?
C119 C139 1.391(8) . ?
C120 C132 1.329(9) . ?
C121 C122 1.378(8) . ?
C124 C155 1.522(8) . ?
C124 C125 1.537(8) . ?
C126 C164 1.474(8) . ?
C126 C128 1.498(8) . ?
C129 C158 1.527(10) . ?
C129 C143 1.535(10) . ?
C130 C156 1.515(8) . ?
C130 C180 1.537(8) . ?
C131 C173 1.497(11) . ?
C134 C141 1.502(9) . ?
C134 C188 1.528(11) . ?
C138 C172 1.512(10) . ?
C138 C150 1.513(9) . ?
C139 C173 1.514(9) . ?
C140 C163 1.377(11) . ?
C144 C159 1.526(7) . ?
C145 C184 1.461(10) . ?
C145 C161 1.518(8) . ?
C146 C192 1.464(11) . ?
C146 C182 1.500(9) . ?
C151 C183 1.536(9) . ?
C154 C157 1.394(11) . ?
C170 C183 1.543(9) . ?
C173 C189 1.511(10) . ?
C175 C181 1.490(13) . ?
C178 C181 1.571(11) . ?
C186 C190 1.491(11) . ?
C186 C187 1.540(10) . ?
C193 Cl4 1.693(8) . ?
C193 Cl3 1.718(8) . ?
C194 Cl5 1.571(9) . ?
C194 Cl6 1.730(9) . ?
C196 Cl13 1.647(10) . ?
C196 Cl12 1.780(10) . ?
C198 Cl8 1.495(15) . ?
C198 Cl7 1.878(16) . ?
C199 Cl9 1.602(11) . ?
C199 Cl14 1.666(12) . ?
C201 O16 1.352(9) . ?
C203 Cl16 1.744(7) . ?
C203 Cl15 1.781(7) . ?
C204 O20 1.851(12) . ?
C206 O23 1.453(9) . ?

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
C22 C1 C42 117.6(3) . . ?
C52 C2 C4 117.2(3) . . ?
C19 C3 C30 123.5(3) . . ?
C19 C3 C5 107.6(3) . . ?
C30 C3 C5 128.9(3) . . ?
C2 C4 C17 122.6(3) . . ?
C2 C4 C23 128.9(3) . . ?
C17 C4 C23 108.5(3) . . ?
N7 C5 N8 129.3(3) . . ?
N7 C5 C3 111.8(3) . . ?
N8 C5 C3 118.9(3) . . ?
C8 C6 C17 117.1(3) . . ?
N4 C7 N5 125.5(3) . . ?
N4 C7 C45 112.7(3) . . ?
N5 C7 C45 121.3(3) . . ?
O7 C8 C6 123.9(3) . . ?
O7 C8 C52 113.7(3) . . ?
C6 C8 C52 122.3(3) . . ?
C10 C9 N7 121.8(3) . . ?
C10 C9 C19 128.7(3) . . ?
N7 C9 C19 109.4(3) . . ?
C9 C10 N6 123.5(3) . . ?
C9 C10 C17 131.1(3) . . ?
N6 C10 C17 105.4(3) . . ?
O2 C11 C46 125.6(3) . . ?
O2 C11 C32 114.1(3) . . ?
C46 C11 C32 120.3(3) . . ?
C39 C12 C20 120.4(3) . . ?
C39 C12 C35 106.5(3) . . ?
C20 C12 C35 133.0(3) . . ?
C78 C13 C55 124.9(4) . . ?
C78 C13 O12 118.1(4) . . ?
C55 C13 O12 116.8(4) . . ?
N2 C14 N1 128.3(3) . . ?
N2 C14 C29 124.5(3) . . ?
N1 C14 C29 107.2(3) . . ?
N3 C15 N2 128.1(3) . . ?
N3 C15 C39 111.2(3) . . ?
N2 C15 C39 120.8(3) . . ?
O3 C16 C49 123.8(4) . . ?
O3 C16 C61 114.5(3) . . ?
C49 C16 C61 121.6(4) . . ?
C6 C17 C4 120.2(3) . . ?
C6 C17 C10 132.6(3) . . ?
C4 C17 C10 107.2(3) . . ?
N8 C18 N9 130.1(3) . . ?
N8 C18 C43 122.4(3) . . ?
N9 C18 C43 107.5(3) . . ?
C3 C19 C31 119.8(3) . . ?
C3 C19 C9 104.4(3) . . ?
C31 C19 C9 135.7(3) . . ?
C61 C20 C12 117.1(3) . . ?
C27 C21 C123 116.0(5) . . ?
C27 C21 C126 124.7(5) . . ?
C123 C21 C126 119.3(5) . . ?
O5 C22 C1 124.9(3) . . ?
O5 C22 C38 112.9(3) . . ?
C1 C22 C38 122.2(3) . . ?
N5 C23 N6 128.3(3) . . ?
N5 C23 C4 125.1(3) . . ?
N6 C23 C4 106.5(3) . . ?
C36 C24 C70 124.5(4) . . ?
C36 C24 O10 118.3(4) . . ?
C70 C24 O10 116.6(4) . . ?
C30 C25 O9 123.8(3) . . ?
C30 C25 C60 121.1(3) . . ?
O9 C25 C60 115.0(3) . . ?
C32 C26 C74 117.7(4) . . ?
C44 C27 C21 122.8(4) . . ?
C44 C27 O9 119.7(4) . . ?
C21 C27 O9 117.4(4) . . ?
C38 C28 C45 117.5(3) . . ?
C74 C29 C46 122.0(3) . . ?
C74 C29 C14 108.2(3) . . ?
C46 C29 C14 129.7(3) . . ?
C25 C30 C3 116.5(3) . . ?
C60 C31 C19 117.6(3) . . ?
O1 C32 C26 124.6(4) . . ?
O1 C32 C11 113.8(3) . . ?
C26 C32 C11 121.6(3) . . ?
C100 C33 C56 123.3(4) . . ?
C100 C33 O5 117.6(4) . . ?
C56 C33 O5 118.8(4) . . ?
O11 C34 C40 124.7(3) . . ?
O11 C34 C37 114.8(3) . . ?
C40 C34 C37 120.5(3) . . ?
C48 C35 N3 123.1(3) . . ?
C48 C35 C12 127.3(3) . . ?
N3 C35 C12 109.2(3) . . ?
C24 C36 C91 116.2(4) . . ?
C24 C36 C67 123.3(4) . . ?
C91 C36 C67 120.5(4) . . ?
O12 C37 C77 124.6(3) . . ?
O12 C37 C34 114.6(3) . . ?
C77 C37 C34 120.8(3) . . ?
C28 C38 O6 124.5(4) . . ?
C28 C38 C22 120.7(3) . . ?
O6 C38 C22 114.8(3) . . ?
C12 C39 C49 122.8(3) . . ?
C12 C39 C15 106.3(3) . . ?
C49 C39 C15 130.9(3) . . ?
C43 C40 C34 117.7(3) . . ?
C43 C41 C77 120.6(3) . . ?
C43 C41 C66 109.5(3) . . ?
C77 C41 C66 129.9(3) . . ?
C1 C42 C45 119.1(3) . . ?
C1 C42 C48 135.7(3) . . ?
C45 C42 C48 105.2(3) . . ?
C40 C43 C41 122.4(3) . . ?
C40 C43 C18 129.4(3) . . ?
C41 C43 C18 108.3(3) . . ?
C57 C44 C27 117.6(5) . . ?
C57 C44 C92 120.7(4) . . ?
C27 C44 C92 121.7(4) . . ?
C28 C45 C42 122.9(3) . . ?
C28 C45 C7 131.4(3) . . ?
C42 C45 C7 105.7(3) . . ?
C11 C46 C29 117.7(3) . . ?
C94 C47 C97 124.7(4) . . ?
C94 C47 O7 117.0(4) . . ?
C97 C47 O7 117.9(4) . . ?
C35 C48 N4 119.2(3) . . ?
C35 C48 C42 130.7(3) . . ?
N4 C48 C42 109.2(3) . . ?
C16 C49 C39 116.2(4) . . ?
C123 C50 C57 120.4(5) . . ?
O6 C51 C72 118.1(4) . . ?
O6 C51 C105 118.4(4) . . ?
C72 C51 C105 123.4(4) . . ?
O8 C52 C2 124.4(3) . . ?
O8 C52 C8 115.3(3) . . ?
C2 C52 C8 120.2(3) . . ?
C75 C53 C163 113.8(6) . . ?
C75 C53 C138 122.2(5) . . ?
C163 C53 C138 123.9(6) . . ?
C86 C54 O3 118.8(4) . . ?
C86 C54 C117 124.1(5) . . ?
O3 C54 C117 116.8(4) . . ?
C13 C55 C121 116.0(5) . . ?
C13 C55 C98 121.1(4) . . ?
C121 C55 C98 122.8(4) . . ?
C33 C56 C59 117.1(5) . . ?
C33 C56 C134 122.3(4) . . ?
C59 C56 C134 120.6(5) . . ?
C50 C57 C44 120.9(5) . . ?
C62 C58 C137 116.6(4) . . ?
C62 C58 C144 122.3(4) . . ?
C137 C58 C144 121.1(5) . . ?
C132 C59 C56 120.4(5) . . ?
O10 C60 C31 125.5(3) . . ?
O10 C60 C25 113.0(3) . . ?
C31 C60 C25 121.5(3) . . ?
O4 C61 C20 124.2(3) . . ?
O4 C61 C16 114.1(3) . . ?
C20 C61 C16 121.7(3) . . ?
C58 C62 C71 124.4(4) . . ?
C58 C62 O11 119.5(4) . . ?
C71 C62 O11 115.9(4) . . ?
C104 C63 C108 116.9(5) . . ?
C104 C63 C145 122.2(4) . . ?
C108 C63 C145 120.9(5) . . ?
O4 C64 C93 116.9(4) . . ?
O4 C64 C113 118.8(4) . . ?
C93 C64 C113 123.9(4) . . ?
C142 C65 C115 122.7(5) . . ?
N9 C66 C41 101.9(3) . . ?
C36 C67 C160 111.6(4) . . ?
C36 C67 C177 111.6(4) . . ?
C160 C67 C177 111.7(5) . . ?
C152 C68 C137 120.8(4) . . ?
C185 C69 C80 113.7(5) . . ?
C185 C69 C166 108.1(7) . . ?
C80 C69 C166 112.8(5) . . ?
C24 C70 C87 116.5(4) . . ?
C24 C70 C124 120.3(4) . . ?
C87 C70 C124 123.1(4) . . ?
C62 C71 C152 115.7(4) . . ?
C62 C71 C89 120.9(4) . . ?
C152 C71 C89 123.4(4) . . ?
C51 C72 C107 116.6(5) . . ?
C51 C72 C146 120.7(5) . . ?
C107 C72 C146 122.7(5) . . ?
C191 C73 C171 113.2(12) . . ?
C191 C73 C78 113.7(6) . . ?
C171 C73 C78 112.0(5) . . ?
C29 C74 C26 120.7(4) . . ?
C29 C74 C79 109.5(3) . . ?
C26 C74 C79 129.8(4) . . ?
C139 C75 C53 125.8(5) . . ?
C139 C75 O8 117.7(4) . . ?
C53 C75 O8 116.4(5) . . ?
C88 C76 C107 120.9(5) . . ?
C41 C77 C37 118.0(3) . . ?
C13 C78 C110 116.1(5) . . ?
C13 C78 C73 122.1(4) . . ?
C110 C78 C73 121.7(5) . . ?
N1 C79 C74 101.5(3) . . ?
C118 C80 C104 116.1(5) . . ?
C118 C80 C69 123.6(5) . . ?
C104 C80 C69 120.3(4) . . ?
C95 C81 C94 119.7(5) . . ?
C149 C82 C113 121.5(6) . . ?
C106 C83 O1 118.3(4) . . ?
C106 C83 C101 126.3(4) . . ?
O1 C83 C101 115.2(4) . . ?
C147 C84 C162 111.3(6) . . ?
C147 C84 C97 111.8(5) . . ?
C162 C84 C97 111.3(6) . . ?
C135 C85 C101 111.7(5) . . ?
C135 C85 C167 109.2(5) . . ?
C101 C85 C167 114.5(6) . . ?
C54 C86 C154 114.8(5) . . ?
C54 C86 C129 120.8(5) . . ?
C154 C86 C129 124.4(6) . . ?
C103 C87 C70 120.7(5) . . ?
C76 C88 C105 121.3(5) . . ?
C71 C89 C168 111.0(4) . . ?
C71 C89 C116 113.7(4) . . ?
C168 C89 C116 110.1(5) . . ?
Cl1 C90 Cl2 113.2(3) . . ?
C103 C91 C36 121.5(5) . . ?
C176 C92 C44 113.7(5) . . ?
C176 C92 C179 112.0(7) . . ?
C44 C92 C179 109.9(5) . . ?
C109 C93 C64 117.1(5) . . ?
C109 C93 C130 123.7(5) . . ?
C64 C93 C130 119.1(4) . . ?
C47 C94 C81 113.2(5) . . ?
C47 C94 C183 121.9(5) . . ?
C81 C94 C183 124.9(5) . . ?
C96 C95 C81 124.8(6) . . ?
C95 C96 C97 118.4(6) . . ?
C96 C97 C47 118.9(5) . . ?
C96 C97 C84 118.0(5) . . ?
C47 C97 C84 123.0(4) . . ?
C55 C98 C127 114.4(5) . . ?
C55 C98 C153 110.0(4) . . ?
C127 C98 C153 110.5(5) . . ?
C157 C99 C117 121.6(7) . . ?
C33 C100 C120 116.1(5) . . ?
C33 C100 C181 122.0(5) . . ?
C120 C100 C181 121.9(5) . . ?
C142 C101 C83 114.7(5) . . ?
C142 C101 C85 123.5(5) . . ?
C83 C101 C85 121.6(4) . . ?
C91 C103 C87 120.6(4) . . ?
C63 C104 C80 124.4(4) . . ?
C63 C104 O2 117.7(4) . . ?
C80 C104 O2 117.5(4) . . ?
C88 C105 C51 116.9(5) . . ?
C88 C105 C114 122.6(5) . . ?
C51 C105 C114 120.4(4) . . ?
C83 C106 C115 115.8(5) . . ?
C83 C106 C112 121.9(4) . . ?
C115 C106 C112 122.3(5) . . ?
C76 C107 C72 121.0(5) . . ?
C165 C108 C63 120.8(5) . . ?
C149 C109 C93 120.7(6) . . ?
C122 C110 C78 121.1(5) . . ?
C113 C111 C148 112.0(5) . . ?
C113 C111 C136 111.0(5) . . ?
C148 C111 C136 108.9(5) . . ?
C133 C112 C106 112.6(5) . . ?
C133 C112 C169 110.7(7) . . ?
C106 C112 C169 113.1(6) . . ?
C64 C113 C82 115.3(5) . . ?
C64 C113 C111 122.0(5) . . ?
C82 C113 C111 122.7(5) . . ?
C174 C114 C105 111.2(5) . . ?
C174 C114 C195 106.5(6) . . ?
C105 C114 C195 113.9(6) . . ?
C65 C115 C106 120.0(5) . . ?
C99 C117 C54 117.7(6) . . ?
C99 C117 C186 122.2(6) . . ?
C54 C117 C186 120.2(5) . . ?
C165 C118 C80 121.6(5) . . ?
C140 C119 C139 121.8(7) . . ?
C132 C120 C100 122.3(5) . . ?
C122 C121 C55 120.7(5) . . ?
C110 C122 C121 121.2(4) . . ?
C50 C123 C21 122.2(5) . . ?
C70 C124 C155 113.6(5) . . ?
C70 C124 C125 111.5(4) . . ?
C155 C124 C125 110.5(5) . . ?
C164 C126 C128 113.5(6) . . ?
C164 C126 C21 115.4(5) . . ?
C128 C126 C21 114.5(5) . . ?
C86 C129 C158 110.7(6) . . ?
C86 C129 C143 113.1(7) . . ?
C158 C129 C143 110.9(6) . . ?
C93 C130 C156 113.0(5) . . ?
C93 C130 C180 112.9(5) . . ?
C156 C130 C180 110.4(5) . . ?
C120 C132 C59 120.5(5) . . ?
C141 C134 C56 113.9(5) . . ?
C141 C134 C188 111.4(6) . . ?
C56 C134 C188 110.2(6) . . ?
C68 C137 C58 120.8(5) . . ?
C53 C138 C172 111.3(6) . . ?
C53 C138 C150 113.5(6) . . ?
C172 C138 C150 109.0(6) . . ?
C75 C139 C119 116.6(6) . . ?
C75 C139 C173 122.7(5) . . ?
C119 C139 C173 120.7(6) . . ?
C119 C140 C163 120.1(6) . . ?
C65 C142 C101 120.5(5) . . ?
C58 C144 C159 111.1(4) . . ?
C58 C144 C102 111.9(4) . . ?
C159 C144 C102 110.0(5) . . ?
C184 C145 C63 113.5(5) . . ?
C184 C145 C161 111.2(7) . . ?
C63 C145 C161 113.2(5) . . ?
C192 C146 C182 113.0(7) . . ?
C192 C146 C72 112.9(6) . . ?
C182 C146 C72 111.7(6) . . ?
C109 C149 C82 121.3(5) . . ?
C68 C152 C71 121.5(5) . . ?
C157 C154 C86 120.6(6) . . ?
C99 C157 C154 121.3(6) . . ?
C140 C163 C53 121.8(6) . . ?
C118 C165 C108 120.1(5) . . ?
C131 C173 C189 110.4(7) . . ?
C131 C173 C139 112.1(6) . . ?
C189 C173 C139 111.6(6) . . ?
C175 C181 C100 113.0(8) . . ?
C175 C181 C178 113.8(7) . . ?
C100 C181 C178 110.1(6) . . ?
C94 C183 C151 114.3(4) . . ?
C94 C183 C170 110.4(7) . . ?
C151 C183 C170 110.4(5) . . ?
C190 C186 C117 112.8(8) . . ?
C190 C186 C187 112.7(6) . . ?
C117 C186 C187 111.9(6) . . ?
Cl4 C193 Cl3 115.6(5) . . ?
Cl5 C194 Cl6 122.5(7) . . ?
Cl13 C196 Cl12 111.5(5) . . ?
Cl8 C198 Cl7 116.3(8) . . ?
Cl9 C199 Cl14 115.3(7) . . ?
Cl16 C203 Cl15 110.8(3) . . ?
C14 N1 C79 113.5(3) . . ?
C14 N2 C15 119.2(3) . . ?
C15 N3 C35 106.7(3) . . ?
C7 N4 C48 107.0(3) . . ?
C23 N5 C7 120.2(3) . . ?
C23 N6 C10 112.3(3) . . ?
C5 N7 C9 106.6(3) . . ?
C18 N8 C5 119.5(3) . . ?
C18 N9 C66 112.8(3) . . ?
C32 O1 C83 118.5(3) . . ?
C11 O2 C104 118.0(3) . . ?
C16 O3 C54 119.3(3) . . ?
C61 O4 C64 121.7(3) . . ?
C22 O5 C33 121.1(3) . . ?
C38 O6 C51 117.9(3) . . ?
C8 O7 C47 117.2(3) . . ?
C52 O8 C75 115.7(3) . . ?
C25 O9 C27 117.9(3) . . ?
C60 O10 C24 121.0(3) . . ?
C34 O11 C62 118.8(3) . . ?
C37 O12 C13 118.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        67.27
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1510099'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H154 Cl12 N6 O8'
_chemical_formula_weight         2378.01

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   9.9153(2)
_cell_length_b                   27.3670(5)
_cell_length_c                   23.7531(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.290(2)
_cell_angle_gamma                90.00
_cell_volume                     6434.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    249.9
_cell_measurement_reflns_used    7188
_cell_measurement_theta_min      3.2270
_cell_measurement_theta_max      66.7789

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      249.9
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21859
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         65.00
_reflns_number_total             10891
_reflns_number_gt                8569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1534P)²+4.1260P] 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         10891
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2554
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3146(6) 0.7629(2) 0.8866(2) 0.0922(16) Uani 1 1 d . . .
H1A H -0.2605 0.7907 0.8781 0.138 Uiso 1 1 calc R . .
H1B H -0.3482 0.7667 0.9234 0.138 Uiso 1 1 calc R . .
H1C H -0.3891 0.7603 0.8591 0.138 Uiso 1 1 calc R . .
C2 C -0.2289(4) 0.71695(15) 0.88525(16) 0.0598(9) Uani 1 1 d . . .
H2 H -0.1496 0.7217 0.9112 0.072 Uiso 1 1 calc R . .
C3 C -0.3098(5) 0.6742(2) 0.9069(2) 0.0868(14) Uani 1 1 d . . .
H3A H -0.3963 0.6728 0.8867 0.130 Uiso 1 1 calc R . .
H3B H -0.3221 0.6785 0.9464 0.130 Uiso 1 1 calc R . .
H3C H -0.2618 0.6442 0.9013 0.130 Uiso 1 1 calc R . .
C4 C -0.1795(3) 0.70920(13) 0.82637(15) 0.0516(8) Uani 1 1 d . . .
C5 C -0.2443(4) 0.67762(15) 0.78791(19) 0.0666(10) Uani 1 1 d . . .
H5 H -0.3161 0.6587 0.7989 0.080 Uiso 1 1 calc R . .
C6 C -0.2028(5) 0.67407(17) 0.73338(19) 0.0730(12) Uani 1 1 d . . .
H6 H -0.2470 0.6528 0.7080 0.088 Uiso 1 1 calc R . .
C7 C -0.0962(4) 0.70188(16) 0.71624(16) 0.0662(11) Uani 1 1 d . . .
H7 H -0.0705 0.6994 0.6793 0.079 Uiso 1 1 calc R . .
C8 C -0.0270(4) 0.73342(13) 0.75352(14) 0.0524(8) Uani 1 1 d . . .
C9 C -0.0717(3) 0.73593(11) 0.80782(13) 0.0449(7) Uani 1 1 d . . .
C10 C 0.0891(4) 0.76494(15) 0.73608(16) 0.0615(9) Uani 1 1 d . . .
H10 H 0.1605 0.7632 0.7663 0.074 Uiso 1 1 calc R . .
C11 C 0.0466(5) 0.81839(17) 0.7297(2) 0.0762(12) Uani 1 1 d . . .
H11A H -0.0237 0.8212 0.7004 0.114 Uiso 1 1 calc R . .
H11B H 0.1229 0.8377 0.7202 0.114 Uiso 1 1 calc R . .
H11C H 0.0139 0.8299 0.7646 0.114 Uiso 1 1 calc R . .
C12 C 0.1494(6) 0.7469(2) 0.6816(2) 0.0870(14) Uani 1 1 d . . .
H12A H 0.1682 0.7126 0.6846 0.131 Uiso 1 1 calc R . .
H12B H 0.2317 0.7643 0.6759 0.131 Uiso 1 1 calc R . .
H12C H 0.0861 0.7526 0.6502 0.131 Uiso 1 1 calc R . .
C13 C 0.1524(4) 0.87847(11) 0.93422(14) 0.0490(8) Uani 1 1 d . . .
C14 C 0.0973(4) 0.89675(12) 0.98217(16) 0.0584(9) Uani 1 1 d . A .
C15 C 0.1505(6) 0.94043(15) 1.0034(2) 0.0812(13) Uani 1 1 d . . .
H15 H 0.1150 0.9541 1.0352 0.097 Uiso 1 1 calc R . .
C16 C 0.2542(7) 0.96389(15) 0.9785(2) 0.0925(16) Uani 1 1 d . . .
H16 H 0.2899 0.9926 0.9942 0.111 Uiso 1 1 calc R . .
C17 C 0.3051(5) 0.94498(15) 0.9306(2) 0.0782(13) Uani 1 1 d . . .
H17 H 0.3736 0.9616 0.9134 0.094 Uiso 1 1 calc R . .
C18 C 0.2558(4) 0.90111(13) 0.90703(17) 0.0600(9) Uani 1 1 d . . .
C19 C -0.0190(6) 0.8711(2) 1.0087(2) 0.0815(14) Uani 1 1 d . . .
C22 C 0.3129(5) 0.88079(17) 0.85444(19) 0.0767(12) Uani 1 1 d . . .
H22 H 0.2600 0.8517 0.8434 0.092 Uiso 1 1 calc R . .
C23 C 0.3008(7) 0.9163(2) 0.8056(2) 0.1039(19) Uani 1 1 d . . .
H23A H 0.2078 0.9252 0.7984 0.156 Uiso 1 1 calc R . .
H23B H 0.3339 0.9013 0.7726 0.156 Uiso 1 1 calc R . .
H23C H 0.3530 0.9451 0.8148 0.156 Uiso 1 1 calc R . .
C24 C 0.4576(8) 0.8647(3) 0.8656(3) 0.147(4) Uani 1 1 d . . .
H24A H 0.4895 0.8499 0.8323 0.220 Uiso 1 1 calc R . .
H24B H 0.4626 0.8415 0.8960 0.220 Uiso 1 1 calc R . .
H24C H 0.5126 0.8926 0.8758 0.220 Uiso 1 1 calc R . .
C25 C 0.1466(3) 0.79209(10) 0.91813(12) 0.0397(6) Uani 1 1 d . . .
C26 C 0.0903(3) 0.75481(11) 0.88281(12) 0.0387(6) Uani 1 1 d . . .
C27 C 0.1364(3) 0.70766(10) 0.88811(12) 0.0377(6) Uani 1 1 d . . .
H27 H 0.1001 0.6829 0.8651 0.045 Uiso 1 1 calc R . .
C28 C 0.2476(3) 0.78197(11) 0.95892(13) 0.0444(7) Uani 1 1 d . . .
H28 H 0.2837 0.8064 0.9824 0.053 Uiso 1 1 calc R . .
C29 C 0.2391(3) 0.69815(10) 0.92896(12) 0.0349(6) Uani 1 1 d . . .
C30 C 0.2936(3) 0.73421(10) 0.96376(12) 0.0383(6) Uani 1 1 d . . .
C31 C 0.3045(3) 0.65159(10) 0.94483(11) 0.0332(6) Uani 1 1 d . . .
C32 C 0.3997(3) 0.71209(11) 1.00412(13) 0.0439(7) Uani 1 1 d . . .
H32A H 0.4881 0.7261 0.9991 0.053 Uiso 1 1 calc R . .
H32B H 0.3770 0.7163 1.0430 0.053 Uiso 1 1 calc R . .
C33 C 0.3321(3) 0.56728(10) 0.93821(11) 0.0354(6) Uani 1 1 d . . .
C34 C 0.2891(3) 0.52153(10) 0.91114(12) 0.0361(6) Uani 1 1 d . . .
C35 C 0.3644(3) 0.48458(10) 0.93871(11) 0.0344(6) Uani 1 1 d . . .
C36 C 0.4525(3) 0.50987(9) 0.98142(11) 0.0332(6) Uani 1 1 d . . .
C37 C 0.3448(3) 0.43626(10) 0.92197(12) 0.0369(6) Uani 1 1 d . . .
H37 H 0.3940 0.4111 0.9396 0.044 Uiso 1 1 calc R . .
C38 C 0.2499(3) 0.42672(10) 0.87834(12) 0.0370(6) Uani 1 1 d . . .
C39 C 0.1733(3) 0.46431(11) 0.85152(12) 0.0392(6) Uani 1 1 d . . .
C40 C 0.1925(3) 0.51230(10) 0.86763(13) 0.0413(7) Uani 1 1 d . . .
H40 H 0.1428 0.5375 0.8502 0.050 Uiso 1 1 calc R . .
C41 C 0.3627(6) 0.3041(3) 0.7757(2) 0.1009(18) Uani 1 1 d . . .
H41A H 0.3184 0.3342 0.7648 0.151 Uiso 1 1 calc R . .
H41B H 0.2981 0.2780 0.7741 0.151 Uiso 1 1 calc R . .
H41C H 0.4324 0.2973 0.7503 0.151 Uiso 1 1 calc R . .
C42 C 0.5249(4) 0.34728(17) 0.84326(19) 0.0707(11) Uani 1 1 d . . .
H42A H 0.5950 0.3439 0.8173 0.106 Uiso 1 1 calc R . .
H42B H 0.5631 0.3440 0.8811 0.106 Uiso 1 1 calc R . .
H42C H 0.4835 0.3788 0.8386 0.106 Uiso 1 1 calc R . .
C43 C 0.4214(4) 0.30853(17) 0.8320(2) 0.0726(12) Uani 1 1 d . . .
H43 H 0.4743 0.2784 0.8366 0.087 Uiso 1 1 calc R . .
C44 C 0.3206(3) 0.30365(11) 0.87700(14) 0.0456(7) Uani 1 1 d . . .
C45 C 0.3129(4) 0.25965(13) 0.90685(18) 0.0620(10) Uani 1 1 d . . .
H45 H 0.3724 0.2345 0.8994 0.074 Uiso 1 1 calc R . .
C46 C 0.2214(5) 0.25276(15) 0.94632(18) 0.0717(12) Uani 1 1 d . . .
H46 H 0.2200 0.2235 0.9662 0.086 Uiso 1 1 calc R . .
C47 C 0.1300(5) 0.28927(16) 0.95708(16) 0.0661(11) Uani 1 1 d . . .
H47 H 0.0671 0.2841 0.9840 0.079 Uiso 1 1 calc R . .
C48 C 0.1300(3) 0.33385(13) 0.92836(13) 0.0483(8) Uani 1 1 d . . .
C49 C 0.2284(3) 0.33974(10) 0.88958(12) 0.0388(6) Uani 1 1 d . . .
C50 C 0.0240(4) 0.37217(15) 0.93761(16) 0.0595(9) Uani 1 1 d . . .
H50 H 0.0332 0.3977 0.9091 0.071 Uiso 1 1 calc R . .
C51 C -0.1180(4) 0.3523(2) 0.9303(2) 0.0788(13) Uani 1 1 d . . .
H51A H -0.1339 0.3403 0.8925 0.118 Uiso 1 1 calc R . .
H51B H -0.1814 0.3778 0.9372 0.118 Uiso 1 1 calc R . .
H51C H -0.1288 0.3260 0.9565 0.118 Uiso 1 1 calc R . .
C52 C 0.0451(6) 0.3964(2) 0.9958(2) 0.0997(18) Uani 1 1 d . . .
H52A H 0.0274 0.3730 1.0246 0.150 Uiso 1 1 calc R . .
H52B H -0.0155 0.4235 0.9981 0.150 Uiso 1 1 calc R . .
H52C H 0.1366 0.4077 1.0009 0.150 Uiso 1 1 calc R . .
C53 C 0.0101(4) 0.48218(12) 0.77631(14) 0.0512(8) Uani 1 1 d . . .
C54 C 0.0575(4) 0.48841(16) 0.72258(16) 0.0668(11) Uani 1 1 d . . .
C55 C -0.0144(6) 0.5189(2) 0.6855(2) 0.0868(15) Uani 1 1 d . . .
H55 H 0.0143 0.5234 0.6493 0.104 Uiso 1 1 calc R . .
C56 C -0.1250(6) 0.54218(19) 0.7013(2) 0.0910(16) Uani 1 1 d . . .
H56 H -0.1711 0.5629 0.6758 0.109 Uiso 1 1 calc R . .
C57 C -0.1721(5) 0.53611(17) 0.7539(2) 0.0833(15) Uani 1 1 d . . .
H57 H -0.2490 0.5528 0.7636 0.100 Uiso 1 1 calc R . .
C58 C -0.1049(4) 0.50466(14) 0.79370(17) 0.0616(10) Uani 1 1 d . . .
C59 C -0.1580(5) 0.49508(19) 0.8505(2) 0.0780(13) Uani 1 1 d . . .
H59 H -0.0871 0.4781 0.8733 0.094 Uiso 1 1 calc R . .
C60 C -0.1903(10) 0.5425(3) 0.8809(3) 0.143(3) Uani 1 1 d . . .
H60A H -0.1207 0.5661 0.8753 0.214 Uiso 1 1 calc R . .
H60B H -0.1949 0.5362 0.9205 0.214 Uiso 1 1 calc R . .
H60C H -0.2755 0.5550 0.8661 0.214 Uiso 1 1 calc R . .
C61 C -0.2811(7) 0.4624(3) 0.8469(3) 0.110(2) Uani 1 1 d . . .
H61A H -0.3516 0.4776 0.8237 0.165 Uiso 1 1 calc R . .
H61B H -0.3118 0.4572 0.8841 0.165 Uiso 1 1 calc R . .
H61C H -0.2582 0.4316 0.8307 0.165 Uiso 1 1 calc R . .
C62 C 0.1820(6) 0.4628(2) 0.7043(2) 0.0908(15) Uani 1 1 d . . .
H62 H 0.2460 0.4613 0.7373 0.109 Uiso 1 1 calc R . .
C63 C 0.1531(8) 0.4132(3) 0.6872(5) 0.143(3) Uani 1 1 d . . .
H63A H 0.1182 0.3955 0.7180 0.215 Uiso 1 1 calc R . .
H63B H 0.2345 0.3979 0.6761 0.215 Uiso 1 1 calc R . .
H63C H 0.0873 0.4133 0.6559 0.215 Uiso 1 1 calc R . .
C64 C 0.2536(12) 0.4898(3) 0.6571(4) 0.171(4) Uani 1 1 d . . .
H64A H 0.3151 0.4679 0.6402 0.256 Uiso 1 1 calc R . .
H64B H 0.3028 0.5173 0.6729 0.256 Uiso 1 1 calc R . .
H64C H 0.1875 0.5011 0.6290 0.256 Uiso 1 1 calc R . .
C65 C 0.3228(4) 0.62288(17) 0.79087(18) 0.0680(10) Uani 1 1 d . . .
H65 H 0.3046 0.6202 0.8309 0.082 Uiso 1 1 calc R . .
C66 C 0.4452(7) 0.6122(2) 0.5796(3) 0.113(2) Uani 1 1 d . . .
H66 H 0.3658 0.5951 0.5628 0.136 Uiso 1 1 calc R . .
C20A C 0.041(2) 0.8573(7) 1.0720(7) 0.108(3) Uani 0.408(8) 1 d P A 1
H20A H 0.0907 0.8846 1.0879 0.161 Uiso 0.408(8) 1 calc PR A 1
H20B H 0.0997 0.8296 1.0703 0.161 Uiso 0.408(8) 1 calc PR A 1
H20C H -0.0323 0.8497 1.0953 0.161 Uiso 0.408(8) 1 calc PR A 1
C21A C -0.1274(15) 0.9076(7) 1.0153(8) 0.111(3) Uani 0.408(8) 1 d P A 1
H21A H -0.2025 0.8923 1.0320 0.166 Uiso 0.408(8) 1 calc PR A 1
H21B H -0.1564 0.9204 0.9790 0.166 Uiso 0.408(8) 1 calc PR A 1
H21C H -0.0937 0.9337 1.0391 0.166 Uiso 0.408(8) 1 calc PR A 1
C20B C -0.0449(14) 0.8797(5) 1.0667(4) 0.108(3) Uani 0.592(8) 1 d P A 2
H20D H -0.0878 0.9109 1.0702 0.161 Uiso 0.592(8) 1 calc PR A 2
H20E H 0.0388 0.8795 1.0891 0.161 Uiso 0.592(8) 1 calc PR A 2
H20F H -0.1031 0.8546 1.0797 0.161 Uiso 0.592(8) 1 calc PR A 2
C21B C -0.1596(10) 0.8805(5) 0.9714(5) 0.111(3) Uani 0.592(8) 1 d P A 2
H21D H -0.2320 0.8637 0.9884 0.166 Uiso 0.592(8) 1 calc PR A 2
H21E H -0.1512 0.8683 0.9338 0.166 Uiso 0.592(8) 1 calc PR A 2
H21F H -0.1785 0.9149 0.9700 0.166 Uiso 0.592(8) 1 calc PR A 2
Cl1 Cl 0.38512(13) 0.68205(5) 0.77921(6) 0.0909(4) Uani 1 1 d . . .
Cl2 Cl 0.17216(12) 0.61333(5) 0.75171(6) 0.0892(4) Uani 1 1 d . . .
Cl3 Cl 0.44450(16) 0.57970(6) 0.77643(10) 0.1235(6) Uani 1 1 d . . .
Cl4 Cl 0.3923(4) 0.65494(12) 0.62455(17) 0.2252(17) Uani 1 1 d . . .
Cl5 Cl 0.5241(2) 0.64358(10) 0.52583(9) 0.1481(8) Uani 1 1 d . . .
Cl6 Cl 0.5548(3) 0.56946(11) 0.60946(18) 0.2039(14) Uani 1 1 d . . .
H19 H -0.035(6) 0.845(2) 0.999(3) 0.091(19) Uiso 1 1 d . . .
N1 N 0.3946(2) 0.66070(8) 0.98755(10) 0.0375(5) Uani 1 1 d . . .
H1 H 0.4446 0.6385 1.0037 0.045 Uiso 1 1 calc R . .
N2 N 0.2724(2) 0.61009(8) 0.92008(10) 0.0386(6) Uani 1 1 d . . .
N3 N 0.4266(2) 0.56054(8) 0.97893(10) 0.0358(5) Uani 1 1 d . . .
O1 O 0.0913(3) 0.83730(8) 0.90855(10) 0.0514(6) Uani 1 1 d . . .
O2 O -0.0096(2) 0.77035(8) 0.84480(9) 0.0477(5) Uani 1 1 d . . .
O3 O 0.2267(2) 0.38101(7) 0.85526(8) 0.0413(5) Uani 1 1 d . . .
O4 O 0.0778(2) 0.44837(8) 0.81132(9) 0.0501(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 C2 1.519(6) . ?
C2 C4 1.523(5) . ?
C2 C3 1.525(6) . ?
C4 C5 1.388(5) . ?
C4 C9 1.388(5) . ?
C5 C6 1.385(7) . ?
C6 C7 1.383(7) . ?
C7 C8 1.389(5) . ?
C8 C9 1.389(5) . ?
C8 C10 1.515(6) . ?
C9 O2 1.405(4) . ?
C10 C11 1.528(6) . ?
C10 C12 1.538(6) . ?
C13 C14 1.385(5) . ?
C13 C18 1.388(5) . ?
C13 O1 1.402(4) . ?
C14 C15 1.389(6) . ?
C14 C19 1.517(7) . ?
C15 C16 1.374(8) . ?
C16 C17 1.374(7) . ?
C17 C18 1.400(6) . ?
C18 C22 1.508(6) . ?
C19 C20B 1.437(12) . ?
C19 C21A 1.482(17) . ?
C19 C21B 1.628(13) . ?
C19 C20A 1.631(19) . ?
C22 C24 1.509(8) . ?
C22 C23 1.514(6) . ?
C25 O1 1.367(3) . ?
C25 C28 1.381(4) . ?
C25 C26 1.415(4) . ?
C26 O2 1.369(3) . ?
C26 C27 1.373(4) . ?
C27 C29 1.391(4) . ?
C28 C30 1.387(4) . ?
C29 C30 1.377(4) . ?
C29 C31 1.469(4) . ?
C30 C32 1.509(4) . ?
C31 N2 1.310(4) . ?
C31 N1 1.336(4) . ?
C32 N1 1.461(4) . ?
C33 N3 1.320(4) . ?
C33 N2 1.371(3) . ?
C33 C34 1.460(4) . ?
C34 C40 1.392(4) . ?
C34 C35 1.397(4) . ?
C35 C37 1.391(4) . ?
C35 C36 1.473(4) . ?
C36 C36 1.365(5) 3_667 ?
C36 N3 1.411(4) . ?
C37 C38 1.384(4) . ?
C38 O3 1.380(3) . ?
C38 C39 1.409(4) . ?
C39 O4 1.377(3) . ?
C39 C40 1.378(4) . ?
C41 C43 1.433(7) . ?
C42 C43 1.490(6) . ?
C43 C44 1.511(6) . ?
C44 C49 1.390(5) . ?
C44 C45 1.402(5) . ?
C45 C46 1.355(7) . ?
C46 C47 1.383(7) . ?
C47 C48 1.398(5) . ?
C48 C49 1.389(5) . ?
C48 C50 1.510(5) . ?
C49 O3 1.393(3) . ?
C50 C51 1.510(6) . ?
C50 C52 1.535(6) . ?
C53 C58 1.379(6) . ?
C53 O4 1.391(4) . ?
C53 C54 1.396(6) . ?
C54 C55 1.382(6) . ?
C54 C62 1.504(7) . ?
C55 C56 1.340(8) . ?
C56 C57 1.370(8) . ?
C57 C58 1.416(6) . ?
C58 C59 1.499(7) . ?
C59 C61 1.512(8) . ?
C59 C60 1.529(7) . ?
C62 C63 1.441(9) . ?
C62 C64 1.549(9) . ?
C65 Cl2 1.733(4) . ?
C65 Cl3 1.737(5) . ?
C65 Cl1 1.761(5) . ?
C66 Cl4 1.687(7) . ?
C66 Cl6 1.722(8) . ?
C66 Cl5 1.759(8) . ?

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
C1 C2 C4 110.1(3) . . ?
C1 C2 C3 108.9(4) . . ?
C4 C2 C3 114.0(4) . . ?
C5 C4 C9 117.1(4) . . ?
C5 C4 C2 122.0(4) . . ?
C9 C4 C2 120.8(3) . . ?
C6 C5 C4 120.5(4) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C8 120.8(4) . . ?
C7 C8 C9 116.8(4) . . ?
C7 C8 C10 122.3(4) . . ?
C9 C8 C10 120.9(3) . . ?
C4 C9 C8 124.1(3) . . ?
C4 C9 O2 118.2(3) . . ?
C8 C9 O2 117.5(3) . . ?
C8 C10 C11 111.3(3) . . ?
C8 C10 C12 112.7(4) . . ?
C11 C10 C12 110.0(4) . . ?
C14 C13 C18 123.9(3) . . ?
C14 C13 O1 117.8(3) . . ?
C18 C13 O1 117.9(3) . . ?
C13 C14 C15 116.7(4) . . ?
C13 C14 C19 121.3(4) . . ?
C15 C14 C19 122.0(4) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 121.1(4) . . ?
C13 C18 C17 116.6(4) . . ?
C13 C18 C22 122.9(4) . . ?
C17 C18 C22 120.5(4) . . ?
C20B C19 C21A 67.5(9) . . ?
C20B C19 C14 120.3(7) . . ?
C21A C19 C14 107.8(7) . . ?
C20B C19 C21B 107.5(8) . . ?
C21A C19 C21B 49.3(8) . . ?
C14 C19 C21B 110.4(5) . . ?
C20B C19 C20A 39.4(7) . . ?
C21A C19 C20A 106.6(11) . . ?
C14 C19 C20A 104.1(8) . . ?
C21B C19 C20A 142.5(9) . . ?
C18 C22 C24 111.1(5) . . ?
C18 C22 C23 112.4(4) . . ?
C24 C22 C23 110.8(5) . . ?
O1 C25 C28 124.5(3) . . ?
O1 C25 C26 114.4(3) . . ?
C28 C25 C26 121.1(3) . . ?
O2 C26 C27 125.2(3) . . ?
O2 C26 C25 114.4(2) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C29 117.8(3) . . ?
C25 C28 C30 118.0(3) . . ?
C30 C29 C27 122.1(3) . . ?
C30 C29 C31 108.4(2) . . ?
C27 C29 C31 129.5(3) . . ?
C29 C30 C28 120.7(3) . . ?
C29 C30 C32 109.2(2) . . ?
C28 C30 C32 130.1(3) . . ?
N2 C31 N1 129.6(2) . . ?
N2 C31 C29 123.0(2) . . ?
N1 C31 C29 107.4(2) . . ?
N1 C32 C30 101.7(2) . . ?
N3 C33 N2 128.7(2) . . ?
N3 C33 C34 112.3(2) . . ?
N2 C33 C34 119.0(2) . . ?
C40 C34 C35 122.9(3) . . ?
C40 C34 C33 130.8(2) . . ?
C35 C34 C33 106.3(2) . . ?
C37 C35 C34 119.5(2) . . ?
C37 C35 C36 135.3(2) . . ?
C34 C35 C36 105.2(2) . . ?
C36 C36 N3 122.2(3) 3_667 . ?
C36 C36 C35 128.3(3) 3_667 . ?
N3 C36 C35 109.5(2) . . ?
C38 C37 C35 118.1(2) . . ?
O3 C38 C37 124.0(3) . . ?
O3 C38 C39 114.1(2) . . ?
C37 C38 C39 121.7(2) . . ?
O4 C39 C40 124.9(3) . . ?
O4 C39 C38 114.4(2) . . ?
C40 C39 C38 120.6(2) . . ?
C39 C40 C34 117.2(3) . . ?
C41 C43 C42 117.8(5) . . ?
C41 C43 C44 113.8(4) . . ?
C42 C43 C44 114.4(3) . . ?
C49 C44 C45 116.5(3) . . ?
C49 C44 C43 124.0(3) . . ?
C45 C44 C43 119.4(4) . . ?
C46 C45 C44 121.8(4) . . ?
C45 C46 C47 120.0(3) . . ?
C46 C47 C48 121.5(4) . . ?
C49 C48 C47 116.4(3) . . ?
C49 C48 C50 122.5(3) . . ?
C47 C48 C50 121.0(3) . . ?
C48 C49 C44 123.8(3) . . ?
C48 C49 O3 119.8(3) . . ?
C44 C49 O3 115.9(3) . . ?
C48 C50 C51 112.6(4) . . ?
C48 C50 C52 111.7(4) . . ?
C51 C50 C52 109.7(4) . . ?
C58 C53 O4 119.8(3) . . ?
C58 C53 C54 123.2(3) . . ?
O4 C53 C54 116.8(3) . . ?
C55 C54 C53 117.9(5) . . ?
C55 C54 C62 120.0(5) . . ?
C53 C54 C62 122.1(4) . . ?
C56 C55 C54 120.6(5) . . ?
C55 C56 C57 121.7(4) . . ?
C56 C57 C58 120.7(5) . . ?
C53 C58 C57 115.9(4) . . ?
C53 C58 C59 122.1(3) . . ?
C57 C58 C59 122.0(4) . . ?
C58 C59 C61 112.2(4) . . ?
C58 C59 C60 111.8(5) . . ?
C61 C59 C60 109.8(5) . . ?
C63 C62 C54 111.5(5) . . ?
C63 C62 C64 109.6(6) . . ?
C54 C62 C64 113.9(6) . . ?
Cl2 C65 Cl3 112.2(3) . . ?
Cl2 C65 Cl1 110.7(2) . . ?
Cl3 C65 Cl1 109.9(2) . . ?
Cl4 C66 Cl6 114.9(5) . . ?
Cl4 C66 Cl5 106.8(4) . . ?
Cl6 C66 Cl5 109.5(4) . . ?
C31 N1 C32 113.3(2) . . ?
C31 N2 C33 120.7(2) . . ?
C33 N3 C36 106.7(2) . . ?
C25 O1 C13 119.7(2) . . ?
C26 O2 C9 118.6(2) . . ?
C38 O3 C49 120.4(2) . . ?
C39 O4 C53 119.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.070
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/CH3OH'
