# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Yin Chen'
'De-Xian Wang'
'Zhi-Tang Huang'
'Mei-Xiang Wang'
_publ_contact_author_name        'Prof.De-Xian Wang'
_publ_contact_author_email       dxwang@iccas.ac.cn

data_sa914
_database_code_depnum_ccdc_archive 'CCDC 816915'
#TrackingRef '- SA914.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H30 N8 O8), C H2 Cl2'
_chemical_formula_sum            'C57 H62 Cl2 N16 O16'
_chemical_formula_weight         1298.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.195(6)
_cell_length_b                   25.537(9)
_cell_length_c                   17.451(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.634(4)
_cell_angle_gamma                90.00
_cell_volume                     6155(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    716
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39451
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.30
_reflns_number_total             11126
_reflns_number_gt                9376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The R(obs) exceeding 0.1 is mainly a result of weak diffraction in the high
angle area and disorders.
During refinement, some restraints such as SADI and DFIX for bond length are used.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+12.0976P] where P=(Fo^2^+2Fc^2^)/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         11126
_refine_ls_number_parameters     932
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1342
_refine_ls_wR_factor_ref         0.2413
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_restrained_S_all      1.362
_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 0.3963(3) 0.79069(17) 0.2245(2) 0.0538(11) Uani 1 1 d . A .
O2 O 0.7236(3) 0.77474(15) 0.2951(2) 0.0493(10) Uani 1 1 d . A .
O3 O 0.7672(3) 0.79755(15) 0.5828(2) 0.0479(10) Uani 1 1 d . A .
O4 O 0.4418(3) 0.77452(15) 0.5138(2) 0.0478(10) Uani 1 1 d . A .
O5 O 0.5260(3) 0.86557(16) 0.0650(3) 0.0530(11) Uani 1 1 d . A .
O6 O 0.6342(3) 0.87039(15) 0.7410(2) 0.0490(10) Uani 1 1 d . A .
O9 O -0.2951(3) 0.57043(16) -0.0182(2) 0.0535(11) Uani 1 1 d . . .
O10 O -0.3911(3) 0.50452(16) 0.1804(2) 0.0496(10) Uani 1 1 d . . .
O11 O -0.0640(3) 0.52202(16) 0.3911(2) 0.0484(10) Uani 1 1 d . . .
O12 O 0.0321(3) 0.57850(17) 0.1885(2) 0.0539(11) Uani 1 1 d . . .
O13 O -0.5879(3) 0.60815(16) -0.0332(3) 0.0537(11) Uani 1 1 d . . .
O14 O 0.1883(3) 0.63364(16) 0.4539(2) 0.0519(10) Uani 1 1 d . . .
N1 N 0.4607(3) 0.82883(18) 0.1453(3) 0.0464(12) Uani 1 1 d . A .
N2 N 0.6297(3) 0.81884(18) 0.1798(3) 0.0461(12) Uani 1 1 d . A .
N3 N 0.5611(3) 0.78077(18) 0.2673(3) 0.0432(11) Uani 1 1 d . A .
N4 N 0.7010(3) 0.83467(17) 0.6616(3) 0.0416(11) Uani 1 1 d . A .
N5 N 0.5343(4) 0.82006(17) 0.6290(3) 0.0445(12) Uani 1 1 d . A .
N6 N 0.6042(3) 0.78234(17) 0.5415(3) 0.0419(11) Uani 1 1 d . A .
N9 N -0.4425(4) 0.58969(18) -0.0267(3) 0.0481(12) Uani 1 1 d . . .
N10 N -0.4935(3) 0.55318(18) 0.0749(3) 0.0454(12) Uani 1 1 d . . .
N11 N -0.3362(3) 0.53437(18) 0.0835(3) 0.0437(11) Uani 1 1 d . . .
N12 N 0.0599(3) 0.57843(18) 0.4264(3) 0.0439(11) Uani 1 1 d . . .
N13 N 0.1104(3) 0.60706(18) 0.3213(3) 0.0455(12) Uani 1 1 d . . .
N14 N -0.0212(3) 0.54720(18) 0.2847(3) 0.0416(11) Uani 1 1 d . . .
C1 C 0.4232(4) 0.7527(2) 0.4338(4) 0.0430(13) Uani 1 1 d . . .
C2 C 0.3883(4) 0.7024(2) 0.4206(4) 0.0472(14) Uani 1 1 d . A .
H2A H 0.3805 0.6840 0.4646 0.057 Uiso 1 1 calc R . .
C3 C 0.3643(4) 0.6785(3) 0.3429(4) 0.0529(16) Uani 1 1 d . . .
C4 C 0.3692(4) 0.7080(2) 0.2776(4) 0.0506(15) Uani 1 1 d . A .
H4A H 0.3503 0.6932 0.2230 0.061 Uiso 1 1 calc R . .
C5 C 0.4021(4) 0.7593(2) 0.2936(3) 0.0457(14) Uani 1 1 d . . .
C6 C 0.4311(4) 0.7830(2) 0.3719(4) 0.0472(14) Uani 1 1 d . A .
H6A H 0.4548 0.8179 0.3821 0.057 Uiso 1 1 calc R . .
C7 C 0.4768(4) 0.8005(2) 0.2128(4) 0.0433(13) Uani 1 1 d . . .
C8 C 0.5410(5) 0.8364(2) 0.1333(4) 0.0466(14) Uani 1 1 d . . .
C9 C 0.6334(4) 0.7920(2) 0.2465(3) 0.0424(14) Uani 1 1 d . . .
C10 C 0.6066(5) 0.8735(3) 0.0429(4) 0.0664(19) Uani 1 1 d . . .
H10A H 0.5876 0.8978 -0.0048 0.100 Uiso 1 1 calc R A .
H10B H 0.6256 0.8399 0.0273 0.100 Uiso 1 1 calc R . .
H10C H 0.6613 0.8882 0.0913 0.100 Uiso 1 1 calc R . .
C11 C 0.7445(4) 0.7546(2) 0.3764(4) 0.0439(14) Uani 1 1 d . . .
C12 C 0.7822(4) 0.7049(2) 0.3937(4) 0.0433(14) Uani 1 1 d . A .
H12A H 0.7883 0.6846 0.3505 0.052 Uiso 1 1 calc R . .
C13 C 0.8111(4) 0.6843(2) 0.4735(4) 0.0450(14) Uani 1 1 d . . .
C14 C 0.8014(4) 0.7153(2) 0.5356(4) 0.0435(14) Uani 1 1 d . A .
H14A H 0.8199 0.7019 0.5909 0.052 Uiso 1 1 calc R . .
C15 C 0.7653(4) 0.7651(2) 0.5164(4) 0.0425(13) Uani 1 1 d . . .
C16 C 0.7357(4) 0.7860(2) 0.4369(4) 0.0444(14) Uani 1 1 d . A .
H16A H 0.7103 0.8205 0.4243 0.053 Uiso 1 1 calc R . .
C17 C 0.6867(4) 0.8046(2) 0.5951(4) 0.0428(14) Uani 1 1 d . . .
C18 C 0.6211(4) 0.8404(2) 0.6745(3) 0.0421(14) Uani 1 1 d . . .
C19 C 0.5315(4) 0.7929(2) 0.5626(4) 0.0454(14) Uani 1 1 d . . .
C20 C 0.5528(5) 0.8773(3) 0.7631(4) 0.0598(17) Uani 1 1 d . . .
H20A H 0.5690 0.9038 0.8075 0.090 Uiso 1 1 calc R A .
H20B H 0.5385 0.8440 0.7835 0.090 Uiso 1 1 calc R . .
H20C H 0.4960 0.8888 0.7133 0.090 Uiso 1 1 calc R . .
C21 C 0.8490(5) 0.6291(2) 0.4932(5) 0.0536(16) Uani 1 1 d . A .
H21A H 0.902(4) 0.627(2) 0.550(4) 0.064 Uiso 1 1 d . . .
H21B H 0.876(4) 0.616(2) 0.453(4) 0.064 Uiso 1 1 d . . .
N7 N 0.7773(4) 0.5947(2) 0.4974(4) 0.0568(15) Uani 1 1 d . . .
H7 H 0.727(5) 0.596(3) 0.454(4) 0.068 Uiso 1 1 d . . .
C22 C 0.8088(5) 0.5401(2) 0.5204(5) 0.0522(16) Uani 1 1 d . A .
H22A H 0.834(4) 0.528(2) 0.481(4) 0.063 Uiso 1 1 d . . .
H22B H 0.856(4) 0.543(2) 0.579(4) 0.063 Uiso 1 1 d . . .
C23 C 0.7254(5) 0.5070(3) 0.5147(5) 0.0549(17) Uani 1 1 d . . .
H23A H 0.699(4) 0.519(2) 0.558(4) 0.066 Uiso 1 1 d . . .
H23B H 0.741(4) 0.471(3) 0.529(4) 0.066 Uiso 1 1 d . . .
O7 O 0.6519(3) 0.50880(16) 0.4313(3) 0.0608(12) Uani 1 1 d . A .
C24 C 0.5818(5) 0.4690(2) 0.4159(5) 0.0635(19) Uani 1 1 d . . .
H24A H 0.5522 0.4723 0.4566 0.076 Uiso 1 1 calc R A .
H24B H 0.6135 0.4343 0.4241 0.076 Uiso 1 1 calc R . .
C25 C 0.5048(5) 0.4731(3) 0.3278(5) 0.0631(19) Uani 1 1 d . A .
H25A H 0.470(5) 0.439(3) 0.305(4) 0.076 Uiso 1 1 d . . .
H25B H 0.537(5) 0.482(3) 0.291(4) 0.076 Uiso 1 1 d . . .
O8 O 0.4372(3) 0.51217(16) 0.3230(3) 0.0597(12) Uani 1 1 d . . .
C26 C 0.3601(5) 0.5156(3) 0.2412(5) 0.0626(19) Uani 1 1 d . A .
H26A H 0.389(5) 0.531(3) 0.205(4) 0.075 Uiso 1 1 d . . .
H26B H 0.331(5) 0.485(3) 0.220(4) 0.075 Uiso 1 1 d . . .
C27 C 0.2768(6) 0.5461(3) 0.2448(5) 0.0626(18) Uani 1 1 d D . .
H27A H 0.271(5) 0.531(3) 0.300(4) 0.075 Uiso 1 1 d . . .
H27B H 0.214(5) 0.541(3) 0.188(4) 0.075 Uiso 1 1 d . . .
N8 N 0.2871(7) 0.6030(3) 0.2516(4) 0.045(2) Uiso 0.738(19) 1 d PD A 1
H8 H 0.227(7) 0.618(4) 0.230(6) 0.08(3) Uiso 0.738(19) 1 d P A 1
C28 C 0.3470(7) 0.6181(3) 0.3360(5) 0.042(3) Uani 0.738(19) 1 d PD A 1
H28A H 0.414(6) 0.597(3) 0.346(5) 0.051 Uiso 0.738(19) 1 d P A 1
H28B H 0.328(5) 0.601(3) 0.380(5) 0.051 Uiso 0.738(19) 1 d P A 1
N8' N 0.334(2) 0.5970(9) 0.266(2) 0.102(13) Uiso 0.262(19) 1 d PD A 2
H8'A H 0.3819 0.6030 0.2508 0.122 Uiso 0.262(19) 1 calc PR A 2
C28' C 0.304(3) 0.6341(12) 0.311(3) 0.073(11) Uiso 0.262(19) 1 d PD A 2
H28C H 0.2387 0.6466 0.2727 0.087 Uiso 0.262(19) 1 calc PR A 2
H28D H 0.2985 0.6158 0.3583 0.087 Uiso 0.262(19) 1 calc PR A 2
C29 C -0.0442(4) 0.5505(2) 0.1270(4) 0.0449(14) Uani 1 1 d . . .
C30 C -0.0242(5) 0.5029(2) 0.1002(4) 0.0488(15) Uani 1 1 d . . .
H30A H 0.0386 0.4880 0.1276 0.059 Uiso 1 1 calc R . .
C31 C -0.0947(5) 0.4770(2) 0.0340(4) 0.0512(15) Uani 1 1 d . . .
C32 C -0.1859(5) 0.4999(2) -0.0052(4) 0.0482(15) Uani 1 1 d . . .
H32A H -0.2353 0.4832 -0.0521 0.058 Uiso 1 1 calc R . .
C33 C -0.2041(4) 0.5466(2) 0.0244(3) 0.0444(14) Uani 1 1 d . . .
C34 C -0.1339(4) 0.5731(2) 0.0900(4) 0.0459(14) Uani 1 1 d . . .
H34A H -0.1471 0.6058 0.1090 0.055 Uiso 1 1 calc R . .
C35 C -0.3610(4) 0.5642(2) 0.0142(3) 0.0443(14) Uani 1 1 d . . .
C36 C -0.5054(4) 0.5820(2) 0.0072(4) 0.0463(15) Uani 1 1 d . . .
C37 C -0.4057(4) 0.5316(2) 0.1095(3) 0.0423(14) Uani 1 1 d . . .
C38 C -0.6617(5) 0.6048(3) -0.0036(5) 0.0650(19) Uani 1 1 d . . .
H38A H -0.7183 0.6250 -0.0409 0.098 Uiso 1 1 calc R . .
H38B H -0.6377 0.6190 0.0537 0.098 Uiso 1 1 calc R . .
H38C H -0.6803 0.5681 -0.0032 0.098 Uiso 1 1 calc R . .
C39 C -0.2982(4) 0.4835(2) 0.2278(3) 0.0417(13) Uani 1 1 d . . .
C40 C -0.2860(4) 0.4298(2) 0.2229(4) 0.0468(14) Uani 1 1 d . . .
H40A H -0.3380 0.4091 0.1855 0.056 Uiso 1 1 calc R . .
C41 C -0.1981(5) 0.4066(2) 0.2724(4) 0.0491(15) Uani 1 1 d . B .
C42 C -0.1233(4) 0.4379(2) 0.3269(4) 0.0460(14) Uani 1 1 d . . .
H42A H -0.0625 0.4228 0.3616 0.055 Uiso 1 1 calc R . .
C43 C -0.1380(4) 0.4912(2) 0.3303(3) 0.0412(14) Uani 1 1 d . . .
C44 C -0.2250(4) 0.5152(2) 0.2814(3) 0.0405(13) Uani 1 1 d . . .
H44A H -0.2339 0.5518 0.2845 0.049 Uiso 1 1 calc R . .
C45 C -0.0069(4) 0.5501(2) 0.3651(4) 0.0434(14) Uani 1 1 d . . .
C46 C 0.1161(4) 0.6054(2) 0.3990(4) 0.0460(14) Uani 1 1 d . . .
C47 C 0.0404(4) 0.5777(2) 0.2685(4) 0.0399(13) Uani 1 1 d . . .
C48 C 0.2012(5) 0.6338(3) 0.5403(4) 0.0615(18) Uani 1 1 d . . .
H48A H 0.2573 0.6555 0.5739 0.092 Uiso 1 1 calc R . .
H48B H 0.2121 0.5979 0.5622 0.092 Uiso 1 1 calc R . .
H48C H 0.1431 0.6481 0.5437 0.092 Uiso 1 1 calc R . .
C49 C -0.1884(7) 0.3479(3) 0.2646(5) 0.072(2) Uani 1 1 d D . .
H49A H -0.237(5) 0.331(3) 0.282(4) 0.086 Uiso 1 1 d . . .
H49B H -0.204(5) 0.338(3) 0.210(5) 0.086 Uiso 1 1 d . . .
N15 N -0.0997(11) 0.3242(8) 0.3163(14) 0.065(7) Uani 0.54(3) 1 d PD B 1
H15 H -0.08(2) 0.329(12) 0.345(16) 0.078 Uiso 0.54(3) 1 d P B 1
C50 C -0.1151(12) 0.2662(5) 0.2874(14) 0.053(5) Uani 0.54(3) 1 d PD B 1
H50A H -0.1595 0.2488 0.3078 0.064 Uiso 0.54(3) 1 calc PR B 1
H50B H -0.1441 0.2642 0.2250 0.064 Uiso 0.54(3) 1 calc PR B 1
C51 C -0.0226(15) 0.2405(5) 0.3214(15) 0.056(5) Uani 0.54(3) 1 d P B 1
H51A H 0.0119 0.2478 0.3825 0.068 Uiso 0.54(3) 1 calc PR B 1
H51B H -0.0309 0.2022 0.3133 0.068 Uiso 0.54(3) 1 calc PR B 1
N15' N -0.0933(18) 0.3298(9) 0.311(3) 0.139(19) Uani 0.46(3) 1 d PD B 2
H15A H -0.0429 0.3499 0.3196 0.167 Uiso 0.46(3) 1 calc PR B 2
C50' C -0.0808(16) 0.2731(7) 0.3463(19) 0.064(7) Uani 0.46(3) 1 d PD B 2
H50C H -0.1373 0.2617 0.3564 0.077 Uiso 0.46(3) 1 calc PR B 2
H50D H -0.0210 0.2692 0.3988 0.077 Uiso 0.46(3) 1 calc PR B 2
C51' C -0.074(2) 0.2426(7) 0.2697(19) 0.067(7) Uani 0.46(3) 1 d P B 2
H51C H -0.0771 0.2043 0.2760 0.081 Uiso 0.46(3) 1 calc PR B 2
H51D H -0.1254 0.2537 0.2150 0.081 Uiso 0.46(3) 1 calc PR B 2
O15 O 0.0294(4) 0.26033(18) 0.2783(3) 0.0767(14) Uani 1 1 d . . .
C52 C 0.0522(6) 0.2269(3) 0.2242(5) 0.071(2) Uani 1 1 d . B .
H52A H 0.0585 0.1906 0.2457 0.085 Uiso 1 1 calc R . .
H52B H 0.1155 0.2375 0.2256 0.085 Uiso 1 1 calc R . .
C53 C -0.0211(6) 0.2281(3) 0.1363(5) 0.079(2) Uani 1 1 d . . .
H53A H -0.0031 0.2029 0.1020 0.095 Uiso 1 1 calc R B .
H53B H -0.0848 0.2175 0.1340 0.095 Uiso 1 1 calc R . .
O16 O -0.0272(4) 0.2791(2) 0.1031(3) 0.0874(17) Uani 1 1 d . B .
C54 C -0.1080(9) 0.2835(3) 0.0238(6) 0.098(5) Uani 0.86(2) 1 d P B 1
H54A H -0.1686 0.2867 0.0317 0.118 Uiso 0.86(2) 1 calc PR B 1
H54B H -0.1128 0.2521 -0.0111 0.118 Uiso 0.86(2) 1 calc PR B 1
C55 C -0.0924(15) 0.3325(7) -0.0196(10) 0.129(7) Uani 0.86(2) 1 d P B 1
H55A H -0.1385 0.3330 -0.0797 0.154 Uiso 0.86(2) 1 calc PR B 1
H55B H -0.0257 0.3331 -0.0162 0.154 Uiso 0.86(2) 1 calc PR B 1
C54' C -0.007(7) 0.303(4) 0.036(6) 0.14(4) Uiso 0.14(2) 1 d P B 2
H54C H 0.0007 0.2767 -0.0024 0.171 Uiso 0.14(2) 1 calc PR B 2
H54D H 0.0503 0.3263 0.0582 0.171 Uiso 0.14(2) 1 calc PR B 2
C55' C -0.101(3) 0.334(2) -0.006(3) 0.010(9) Uiso 0.14(2) 1 d P B 2
H55C H -0.1122 0.3400 -0.0657 0.012 Uiso 0.14(2) 1 calc PR B 2
H55D H -0.1545 0.3112 -0.0074 0.012 Uiso 0.14(2) 1 calc PR B 2
N16 N -0.1093(5) 0.3803(2) 0.0265(4) 0.0703(17) Uani 1 1 d . . .
H16 H -0.071(5) 0.378(3) 0.088(5) 0.084 Uiso 1 1 d . . .
C56 C -0.0730(6) 0.4257(3) 0.0006(5) 0.0621(18) Uani 1 1 d . B .
H56A H 0.002(5) 0.420(3) 0.020(4) 0.075 Uiso 1 1 d . . .
H56B H -0.117(5) 0.422(3) -0.061(4) 0.075 Uiso 1 1 d . . .
C57 C 0.1404(5) 0.3638(3) 0.2271(4) 0.0634(18) Uani 1 1 d . . .
H57A H 0.1951 0.3502 0.2778 0.076 Uiso 1 1 calc R . .
H57B H 0.1018 0.3336 0.1952 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.06771(17) 0.40419(8) 0.25842(13) 0.0824(6) Uani 1 1 d . . .
Cl2 Cl 0.18606(16) 0.39790(8) 0.16409(15) 0.0893(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.044(2) 0.067(3) 0.051(2) 0.008(2) 0.020(2) 0.005(2)
O2 0.049(2) 0.048(2) 0.052(2) 0.0054(19) 0.022(2) 0.006(2)
O3 0.051(2) 0.041(2) 0.050(2) -0.0113(19) 0.020(2) -0.0006(19)
O4 0.051(2) 0.046(2) 0.049(2) -0.0051(19) 0.023(2) -0.0090(19)
O5 0.056(3) 0.050(2) 0.059(3) 0.012(2) 0.029(2) 0.006(2)
O6 0.058(3) 0.046(2) 0.041(2) -0.0061(18) 0.018(2) -0.001(2)
O9 0.064(3) 0.057(3) 0.042(2) 0.012(2) 0.025(2) 0.006(2)
O10 0.043(2) 0.054(3) 0.049(2) 0.012(2) 0.016(2) 0.001(2)
O11 0.051(2) 0.056(3) 0.035(2) -0.0031(19) 0.0146(19) -0.011(2)
O12 0.059(3) 0.064(3) 0.048(3) -0.001(2) 0.032(2) -0.006(2)
O13 0.051(3) 0.048(2) 0.052(3) 0.003(2) 0.012(2) 0.003(2)
O14 0.055(3) 0.049(2) 0.050(3) -0.007(2) 0.020(2) -0.008(2)
N1 0.052(3) 0.046(3) 0.043(3) 0.004(2) 0.021(2) 0.009(2)
N2 0.050(3) 0.042(3) 0.047(3) 0.004(2) 0.020(3) 0.004(2)
N3 0.046(3) 0.042(3) 0.046(3) 0.000(2) 0.024(2) 0.004(2)
N4 0.048(3) 0.034(2) 0.042(3) 0.001(2) 0.018(2) 0.001(2)
N5 0.058(3) 0.035(3) 0.042(3) -0.002(2) 0.022(3) 0.001(2)
N6 0.044(3) 0.036(3) 0.043(3) -0.002(2) 0.015(2) 0.000(2)
N9 0.055(3) 0.037(3) 0.045(3) 0.003(2) 0.012(3) 0.000(2)
N10 0.046(3) 0.042(3) 0.044(3) -0.002(2) 0.014(2) -0.003(2)
N11 0.048(3) 0.042(3) 0.040(3) 0.000(2) 0.017(2) -0.002(2)
N12 0.048(3) 0.038(3) 0.046(3) 0.001(2) 0.019(2) -0.002(2)
N13 0.049(3) 0.040(3) 0.048(3) 0.000(2) 0.020(3) 0.000(2)
N14 0.049(3) 0.042(3) 0.036(3) 0.000(2) 0.021(2) -0.001(2)
C1 0.039(3) 0.045(3) 0.047(3) -0.004(3) 0.019(3) 0.000(3)
C2 0.047(3) 0.053(4) 0.048(4) -0.006(3) 0.026(3) -0.009(3)
C3 0.050(4) 0.058(4) 0.060(4) -0.005(3) 0.032(3) -0.012(3)
C4 0.042(3) 0.058(4) 0.050(4) -0.016(3) 0.017(3) -0.011(3)
C5 0.041(3) 0.060(4) 0.038(3) 0.010(3) 0.018(3) 0.012(3)
C6 0.046(3) 0.040(3) 0.053(4) 0.002(3) 0.019(3) 0.004(3)
C7 0.043(3) 0.045(3) 0.041(3) -0.003(3) 0.017(3) 0.001(3)
C8 0.060(4) 0.034(3) 0.047(4) 0.000(3) 0.023(3) 0.001(3)
C9 0.049(4) 0.032(3) 0.041(3) -0.004(2) 0.014(3) 0.005(3)
C10 0.070(5) 0.063(4) 0.080(5) 0.023(4) 0.046(4) 0.001(4)
C11 0.041(3) 0.045(3) 0.043(3) 0.000(3) 0.015(3) 0.001(3)
C12 0.042(3) 0.039(3) 0.049(4) -0.005(3) 0.019(3) 0.000(3)
C13 0.040(3) 0.038(3) 0.056(4) -0.001(3) 0.019(3) 0.001(3)
C14 0.047(3) 0.041(3) 0.039(3) 0.004(3) 0.015(3) 0.003(3)
C15 0.039(3) 0.033(3) 0.056(4) -0.006(3) 0.021(3) 0.001(2)
C16 0.041(3) 0.035(3) 0.054(4) 0.005(3) 0.017(3) 0.009(3)
C17 0.054(4) 0.029(3) 0.047(3) 0.000(3) 0.022(3) 0.005(3)
C18 0.051(4) 0.030(3) 0.039(3) 0.005(2) 0.012(3) -0.002(3)
C19 0.055(4) 0.028(3) 0.047(4) 0.007(3) 0.016(3) -0.005(3)
C20 0.067(4) 0.066(4) 0.057(4) -0.011(3) 0.036(4) -0.003(4)
C21 0.053(4) 0.039(3) 0.066(4) -0.004(3) 0.022(3) 0.007(3)
N7 0.052(3) 0.039(3) 0.081(4) 0.007(3) 0.030(3) 0.007(3)
C22 0.060(4) 0.038(3) 0.059(4) 0.003(3) 0.025(4) 0.013(3)
C23 0.061(4) 0.038(3) 0.070(5) 0.011(3) 0.031(4) 0.004(3)
O7 0.061(3) 0.041(2) 0.078(3) 0.009(2) 0.027(3) -0.003(2)
C24 0.062(4) 0.038(3) 0.096(6) 0.006(3) 0.038(4) 0.003(3)
C25 0.066(5) 0.049(4) 0.075(5) -0.003(4) 0.030(4) -0.004(4)
O8 0.061(3) 0.047(3) 0.071(3) -0.003(2) 0.028(3) 0.005(2)
C26 0.061(5) 0.054(4) 0.059(5) -0.008(3) 0.012(4) -0.016(4)
C27 0.069(5) 0.046(4) 0.068(5) -0.008(3) 0.023(4) 0.001(4)
C28 0.034(5) 0.029(4) 0.052(5) 0.008(4) 0.005(4) -0.006(4)
C29 0.054(4) 0.046(3) 0.041(3) 0.005(3) 0.026(3) -0.004(3)
C30 0.054(4) 0.051(4) 0.052(4) 0.008(3) 0.032(3) 0.000(3)
C31 0.066(4) 0.044(3) 0.058(4) 0.003(3) 0.040(4) 0.000(3)
C32 0.065(4) 0.046(3) 0.038(3) -0.002(3) 0.026(3) -0.003(3)
C33 0.056(4) 0.050(3) 0.034(3) 0.010(3) 0.026(3) 0.004(3)
C34 0.060(4) 0.042(3) 0.042(3) 0.003(3) 0.027(3) 0.004(3)
C35 0.051(4) 0.044(3) 0.033(3) -0.003(3) 0.013(3) -0.003(3)
C36 0.047(4) 0.035(3) 0.042(3) -0.004(3) 0.003(3) -0.001(3)
C37 0.050(4) 0.028(3) 0.040(3) 0.000(2) 0.010(3) -0.005(3)
C38 0.048(4) 0.063(4) 0.083(5) 0.012(4) 0.025(4) 0.004(3)
C39 0.044(3) 0.048(3) 0.036(3) 0.010(3) 0.020(3) 0.000(3)
C40 0.052(4) 0.042(3) 0.043(3) 0.000(3) 0.016(3) -0.008(3)
C41 0.065(4) 0.044(3) 0.042(3) -0.001(3) 0.026(3) -0.005(3)
C42 0.052(4) 0.046(3) 0.044(3) 0.012(3) 0.023(3) 0.008(3)
C43 0.044(3) 0.058(4) 0.024(3) 0.002(3) 0.017(3) -0.007(3)
C44 0.052(4) 0.034(3) 0.038(3) 0.007(2) 0.021(3) 0.000(3)
C45 0.043(3) 0.032(3) 0.056(4) -0.001(3) 0.021(3) 0.002(3)
C46 0.047(4) 0.031(3) 0.053(4) -0.001(3) 0.014(3) -0.002(3)
C47 0.044(3) 0.034(3) 0.045(3) 0.002(3) 0.021(3) 0.004(3)
C48 0.056(4) 0.073(5) 0.053(4) -0.014(3) 0.021(3) -0.015(4)
C49 0.105(7) 0.039(4) 0.071(5) -0.005(4) 0.037(5) -0.002(4)
N15 0.054(10) 0.059(12) 0.121(17) 0.045(11) 0.074(12) 0.019(8)
C50 0.062(10) 0.042(8) 0.058(12) -0.009(7) 0.027(9) -0.001(7)
C51 0.082(13) 0.038(7) 0.057(11) -0.004(7) 0.038(10) -0.012(8)
N15' 0.17(3) 0.037(14) 0.20(4) 0.01(2) 0.07(4) 0.016(16)
C50' 0.074(12) 0.049(10) 0.072(17) 0.003(10) 0.033(12) 0.000(8)
C51' 0.100(19) 0.042(9) 0.075(16) -0.025(10) 0.052(15) -0.012(11)
O15 0.103(4) 0.049(3) 0.100(4) -0.006(3) 0.064(3) 0.001(3)
C52 0.082(5) 0.050(4) 0.086(6) -0.004(4) 0.041(5) 0.006(4)
C53 0.088(6) 0.045(4) 0.101(6) -0.014(4) 0.036(5) -0.002(4)
O16 0.110(4) 0.055(3) 0.082(4) -0.008(3) 0.025(4) -0.002(3)
C54 0.126(10) 0.048(6) 0.070(7) -0.017(5) -0.008(6) 0.000(5)
C55 0.235(18) 0.067(7) 0.066(9) -0.021(6) 0.045(9) 0.020(9)
N16 0.088(5) 0.052(3) 0.070(4) -0.005(3) 0.031(4) -0.001(3)
C56 0.087(5) 0.048(4) 0.062(4) 0.006(3) 0.042(4) 0.005(4)
C57 0.063(4) 0.055(4) 0.076(5) 0.013(4) 0.033(4) 0.002(3)
Cl1 0.1191(17) 0.0693(12) 0.0809(13) 0.0045(10) 0.0637(13) 0.0099(12)
Cl2 0.1017(16) 0.0698(13) 0.1257(18) 0.0293(12) 0.0765(15) 0.0132(11)

_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 C7 1.345(7) . ?
O1 C5 1.420(7) . ?
O2 C9 1.350(6) . ?
O2 C11 1.414(7) . ?
O3 C17 1.339(7) . ?
O3 C15 1.416(6) . ?
O4 C19 1.355(7) . ?
O4 C1 1.418(7) . ?
O5 C8 1.341(7) . ?
O5 C10 1.443(7) . ?
O6 C18 1.334(6) . ?
O6 C20 1.451(7) . ?
O9 C35 1.350(7) . ?
O9 C33 1.406(7) . ?
O10 C37 1.353(6) . ?
O10 C39 1.412(6) . ?
O11 C45 1.342(7) . ?
O11 C43 1.419(6) . ?
O12 C47 1.349(6) . ?
O12 C29 1.404(7) . ?
O13 C36 1.333(7) . ?
O13 C38 1.419(7) . ?
O14 C46 1.328(7) . ?
O14 C48 1.438(7) . ?
N1 C7 1.315(7) . ?
N1 C8 1.336(7) . ?
N2 C8 1.329(7) . ?
N2 C9 1.332(7) . ?
N3 C9 1.325(7) . ?
N3 C7 1.336(7) . ?
N4 C18 1.332(7) . ?
N4 C17 1.332(7) . ?
N5 C18 1.329(7) . ?
N5 C19 1.336(7) . ?
N6 C19 1.329(7) . ?
N6 C17 1.339(7) . ?
N9 C35 1.315(7) . ?
N9 C36 1.331(8) . ?
N10 C37 1.333(7) . ?
N10 C36 1.339(7) . ?
N11 C37 1.314(7) . ?
N11 C35 1.344(7) . ?
N12 C46 1.331(7) . ?
N12 C45 1.339(7) . ?
N13 C47 1.314(7) . ?
N13 C46 1.324(7) . ?
N14 C45 1.329(7) . ?
N14 C47 1.335(7) . ?
C1 C2 1.371(8) . ?
C1 C6 1.373(8) . ?
C2 C3 1.390(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(8) . ?
C3 C28' 1.42(3) . ?
C3 C28 1.560(10) . ?
C4 C5 1.388(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.373(8) . ?
C11 C16 1.377(8) . ?
C12 C13 1.378(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(8) . ?
C13 C21 1.509(8) . ?
C14 C15 1.370(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(8) . ?
C16 H16A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N7 1.425(8) . ?
C21 H21A 0.98(6) . ?
C21 H21B 1.00(6) . ?
N7 C22 1.475(8) . ?
N7 H7 0.83(6) . ?
C22 C23 1.493(9) . ?
C22 H22A 0.97(6) . ?
C22 H22B 0.97(6) . ?
C23 O7 1.419(8) . ?
C23 H23A 1.04(6) . ?
C23 H23B 0.95(7) . ?
O7 C24 1.414(7) . ?
C24 C25 1.498(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O8 1.409(8) . ?
C25 H25A 1.02(7) . ?
C25 H25B 0.99(7) . ?
O8 C26 1.422(8) . ?
C26 C27 1.508(10) . ?
C26 H26A 1.00(7) . ?
C26 H26B 0.91(7) . ?
C27 N8 1.460(9) . ?
C27 N8' 1.521(18) . ?
C27 H27A 1.08(7) . ?
C27 H27B 1.06(7) . ?
N8 C28 1.424(9) . ?
N8 H8 0.92(10) . ?
C28 H28A 1.10(8) . ?
C28 H28B 1.02(8) . ?
N8' C28' 1.421(19) . ?
N8' H28A 1.42(8) . ?
N8' H8'A 0.8800 . ?
C28' H8 1.46(9) . ?
C28' H28B 1.39(8) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29 C34 1.370(8) . ?
C29 C30 1.381(8) . ?
C30 C31 1.373(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(8) . ?
C31 C56 1.525(9) . ?
C32 C33 1.372(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(8) . ?
C34 H34A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.379(8) . ?
C39 C40 1.389(8) . ?
C40 C41 1.385(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.392(8) . ?
C41 C49 1.518(9) . ?
C42 C43 1.383(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(8) . ?
C44 H44A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N15 1.408(17) . ?
C49 N15' 1.41(2) . ?
C49 H49A 1.01(7) . ?
C49 H49B 0.91(7) . ?
N15 C50 1.55(2) . ?
N15 H15 0.5(3) . ?
C50 C51 1.43(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O15 1.394(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N15' C50' 1.55(3) . ?
N15' H15 0.5(3) . ?
N15' H15A 0.8800 . ?
C50' C51' 1.59(4) . ?
C50' H15 1.4(3) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51' O15 1.58(2) . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
O15 C52 1.418(8) . ?
C52 C53 1.474(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O16 1.413(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O16 C54 1.421(10) . ?
O16 C54' 1.46(9) . ?
C54 C55 1.53(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N16 1.540(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C54' C55' 1.52(11) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' N16 1.34(5) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
N16 C56 1.437(9) . ?
N16 H16 0.99(7) . ?
C56 H56A 1.05(7) . ?
C56 H56B 1.01(7) . ?
C57 Cl2 1.756(6) . ?
C57 Cl1 1.756(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C5 119.7(4) . . ?
C9 O2 C11 119.6(4) . . ?
C17 O3 C15 120.1(4) . . ?
C19 O4 C1 119.4(4) . . ?
C8 O5 C10 117.8(5) . . ?
C18 O6 C20 117.8(5) . . ?
C35 O9 C33 117.7(4) . . ?
C37 O10 C39 118.2(4) . . ?
C45 O11 C43 117.8(4) . . ?
C47 O12 C29 118.3(4) . . ?
C36 O13 C38 119.4(5) . . ?
C46 O14 C48 117.9(5) . . ?
C7 N1 C8 112.3(5) . . ?
C8 N2 C9 111.7(5) . . ?
C9 N3 C7 112.4(5) . . ?
C18 N4 C17 112.5(5) . . ?
C18 N5 C19 112.7(5) . . ?
C19 N6 C17 111.4(5) . . ?
C35 N9 C36 112.0(5) . . ?
C37 N10 C36 111.7(5) . . ?
C37 N11 C35 112.1(5) . . ?
C46 N12 C45 112.3(5) . . ?
C47 N13 C46 112.9(5) . . ?
C45 N14 C47 111.8(5) . . ?
C2 C1 C6 123.4(6) . . ?
C2 C1 O4 116.0(5) . . ?
C6 C1 O4 120.3(5) . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 C28' 127.2(15) . . ?
C4 C3 C28' 110.6(17) . . ?
C2 C3 C28 118.6(6) . . ?
C4 C3 C28 122.4(6) . . ?
C28' C3 C28 28.3(15) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 123.3(6) . . ?
C4 C5 O1 118.2(5) . . ?
C6 C5 O1 118.1(5) . . ?
C1 C6 C5 115.6(6) . . ?
C1 C6 H6A 122.2 . . ?
C5 C6 H6A 122.2 . . ?
N1 C7 N3 127.7(6) . . ?
N1 C7 O1 113.4(5) . . ?
N3 C7 O1 118.9(5) . . ?
N2 C8 N1 128.0(5) . . ?
N2 C8 O5 118.9(6) . . ?
N1 C8 O5 113.1(5) . . ?
N3 C9 N2 127.8(5) . . ?
N3 C9 O2 119.9(5) . . ?
N2 C9 O2 112.3(5) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 122.4(5) . . ?
C12 C11 O2 117.1(5) . . ?
C16 C11 O2 120.2(5) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 C21 121.2(6) . . ?
C14 C13 C21 120.4(6) . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 O3 118.2(5) . . ?
C16 C15 O3 119.0(5) . . ?
C15 C16 C11 116.8(5) . . ?
C15 C16 H16A 121.6 . . ?
C11 C16 H16A 121.6 . . ?
N4 C17 O3 112.9(5) . . ?
N4 C17 N6 128.2(5) . . ?
O3 C17 N6 118.9(5) . . ?
N5 C18 N4 127.1(5) . . ?
N5 C18 O6 119.6(5) . . ?
N4 C18 O6 113.2(5) . . ?
N6 C19 N5 128.1(5) . . ?
N6 C19 O4 119.3(5) . . ?
N5 C19 O4 112.6(5) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C13 111.1(5) . . ?
N7 C21 H21A 104(4) . . ?
C13 C21 H21A 111(4) . . ?
N7 C21 H21B 112(4) . . ?
C13 C21 H21B 112(4) . . ?
H21A C21 H21B 107(5) . . ?
C21 N7 C22 115.3(5) . . ?
C21 N7 H7 111(5) . . ?
C22 N7 H7 111(5) . . ?
N7 C22 C23 110.3(5) . . ?
N7 C22 H22A 107(4) . . ?
C23 C22 H22A 110(4) . . ?
N7 C22 H22B 103(4) . . ?
C23 C22 H22B 111(4) . . ?
H22A C22 H22B 115(5) . . ?
O7 C23 C22 109.5(5) . . ?
O7 C23 H23A 111(3) . . ?
C22 C23 H23A 111(3) . . ?
O7 C23 H23B 108(4) . . ?
C22 C23 H23B 114(4) . . ?
H23A C23 H23B 104(5) . . ?
C24 O7 C23 112.3(5) . . ?
O7 C24 C25 110.4(6) . . ?
O7 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
O7 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O8 C25 C24 110.5(6) . . ?
O8 C25 H25A 110(4) . . ?
C24 C25 H25A 114(4) . . ?
O8 C25 H25B 111(4) . . ?
C24 C25 H25B 107(4) . . ?
H25A C25 H25B 105(5) . . ?
C25 O8 C26 112.3(5) . . ?
O8 C26 C27 110.2(6) . . ?
O8 C26 H26A 105(4) . . ?
C27 C26 H26A 116(4) . . ?
O8 C26 H26B 115(4) . . ?
C27 C26 H26B 101(4) . . ?
H26A C26 H26B 110(6) . . ?
N8 C27 C26 117.0(7) . . ?
N8 C27 N8' 25.8(12) . . ?
C26 C27 N8' 92.6(14) . . ?
N8 C27 H27A 109(4) . . ?
C26 C27 H27A 104(4) . . ?
N8' C27 H27A 110(4) . . ?
N8 C27 H27B 103(4) . . ?
C26 C27 H27B 110(4) . . ?
N8' C27 H27B 122(4) . . ?
H27A C27 H27B 115(5) . . ?
C28 N8 C27 110.8(7) . . ?
C28 N8 H8 114(6) . . ?
C27 N8 H8 110(6) . . ?
N8 C28 C3 111.3(7) . . ?
N8 C28 H28A 100(4) . . ?
C3 C28 H28A 111(4) . . ?
N8 C28 H28B 114(4) . . ?
C3 C28 H28B 117(4) . . ?
H28A C28 H28B 102(6) . . ?
C28' N8' C27 115(2) . . ?
C28' N8' H28A 78(4) . . ?
C27 N8' H28A 114(4) . . ?
C28' N8' H8'A 122.6 . . ?
C27 N8' H8'A 122.6 . . ?
H28A N8' H8'A 79.6 . . ?
C3 C28' N8' 117(2) . . ?
C3 C28' H8 137(5) . . ?
N8' C28' H8 66(4) . . ?
C3 C28' H28B 104(4) . . ?
N8' C28' H28B 93(4) . . ?
H8 C28' H28B 119(5) . . ?
C3 C28' H28C 108.1 . . ?
N8' C28' H28C 108.1 . . ?
H8 C28' H28C 42.9 . . ?
H28B C28' H28C 126.7 . . ?
C3 C28' H28D 108.1 . . ?
N8' C28' H28D 108.1 . . ?
H8 C28' H28D 111.1 . . ?
H28B C28' H28D 20.7 . . ?
H28C C28' H28D 107.3 . . ?
C34 C29 C30 121.9(6) . . ?
C34 C29 O12 119.2(5) . . ?
C30 C29 O12 118.6(5) . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 118.6(6) . . ?
C30 C31 C56 121.2(6) . . ?
C32 C31 C56 120.1(6) . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 122.3(6) . . ?
C32 C33 O9 119.0(5) . . ?
C34 C33 O9 118.5(5) . . ?
C29 C34 C33 117.3(6) . . ?
C29 C34 H34A 121.4 . . ?
C33 C34 H34A 121.4 . . ?
N9 C35 N11 128.1(6) . . ?
N9 C35 O9 114.2(5) . . ?
N11 C35 O9 117.7(5) . . ?
N9 C36 O13 112.5(5) . . ?
N9 C36 N10 127.9(5) . . ?
O13 C36 N10 119.5(6) . . ?
N11 C37 N10 128.1(5) . . ?
N11 C37 O10 119.7(5) . . ?
N10 C37 O10 112.2(5) . . ?
O13 C38 H38A 109.5 . . ?
O13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 122.1(5) . . ?
C44 C39 O10 120.0(5) . . ?
C40 C39 O10 117.8(5) . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 118.7(5) . . ?
C40 C41 C49 118.2(6) . . ?
C42 C41 C49 123.2(6) . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C42 122.7(5) . . ?
C44 C43 O11 118.1(5) . . ?
C42 C43 O11 119.1(5) . . ?
C39 C44 C43 116.8(5) . . ?
C39 C44 H44A 121.6 . . ?
C43 C44 H44A 121.6 . . ?
N14 C45 N12 127.5(5) . . ?
N14 C45 O11 118.8(5) . . ?
N12 C45 O11 113.6(5) . . ?
N13 C46 O14 113.8(5) . . ?
N13 C46 N12 127.3(5) . . ?
O14 C46 N12 118.9(5) . . ?
N13 C47 N14 128.2(5) . . ?
N13 C47 O12 114.5(5) . . ?
N14 C47 O12 117.2(5) . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N15 C49 N15' 8.8(18) . . ?
N15 C49 C41 118.0(11) . . ?
N15' C49 C41 112.7(13) . . ?
N15 C49 H49A 104(4) . . ?
N15' C49 H49A 113(4) . . ?
C41 C49 H49A 107(4) . . ?
N15 C49 H49B 109(5) . . ?
N15' C49 H49B 106(5) . . ?
C41 C49 H49B 111(5) . . ?
H49A C49 H49B 107(6) . . ?
C49 N15 C50 103.1(15) . . ?
C49 N15 H15 126(10) . . ?
C50 N15 H15 120(10) . . ?
C51 C50 N15 108.2(16) . . ?
C51 C50 H50A 110.1 . . ?
N15 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
N15 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O15 C51 C50 106.8(16) . . ?
O15 C51 H51A 110.4 . . ?
C50 C51 H51A 110.4 . . ?
O15 C51 H51B 110.4 . . ?
C50 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C49 N15' C50' 117(2) . . ?
C49 N15' H15 118(10) . . ?
C50' N15' H15 65(10) . . ?
C49 N15' H15A 121.3 . . ?
C50' N15' H15A 121.3 . . ?
H15 N15' H15A 87.0 . . ?
N15' C50' C51' 99(3) . . ?
N15' C50' H15 20(10) . . ?
C51' C50' H15 118(10) . . ?
N15' C50' H50C 111.9 . . ?
C51' C50' H50C 111.9 . . ?
H15 C50' H50C 108.1 . . ?
N15' C50' H50D 111.9 . . ?
C51' C50' H50D 111.9 . . ?
H15 C50' H50D 95.9 . . ?
H50C C50' H50D 109.6 . . ?
O15 C51' C50' 101.1(18) . . ?
O15 C51' H51C 111.6 . . ?
C50' C51' H51C 111.6 . . ?
O15 C51' H51D 111.6 . . ?
C50' C51' H51D 111.6 . . ?
H51C C51' H51D 109.4 . . ?
C51 O15 C52 119.5(8) . . ?
C51 O15 C51' 35.2(7) . . ?
C52 O15 C51' 105.8(9) . . ?
O15 C52 C53 113.2(6) . . ?
O15 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
O15 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
O16 C53 C52 109.7(6) . . ?
O16 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
O16 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 O16 C54 110.8(6) . . ?
C53 O16 C54' 136(4) . . ?
C54 O16 C54' 64(4) . . ?
O16 C54 C55 107.3(10) . . ?
O16 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
O16 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 N16 107.2(11) . . ?
C54 C55 H55A 110.3 . . ?
N16 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
N16 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
O16 C54' C55' 98(6) . . ?
O16 C54' H54C 112.2 . . ?
C55' C54' H54C 112.2 . . ?
O16 C54' H54D 112.2 . . ?
C55' C54' H54D 112.2 . . ?
H54C C54' H54D 109.8 . . ?
N16 C55' C54' 119(5) . . ?
N16 C55' H55C 107.6 . . ?
C54' C55' H55C 107.6 . . ?
N16 C55' H55D 107.6 . . ?
C54' C55' H55D 107.6 . . ?
H55C C55' H55D 107.0 . . ?
C55' N16 C56 117.5(19) . . ?
C55' N16 C55 10(2) . . ?
C56 N16 C55 107.8(9) . . ?
C55' N16 H16 107(5) . . ?
C56 N16 H16 105(4) . . ?
C55 N16 H16 112(4) . . ?
N16 C56 C31 113.6(6) . . ?
N16 C56 H56A 107(4) . . ?
C31 C56 H56A 112(4) . . ?
N16 C56 H56B 96(4) . . ?
C31 C56 H56B 109(4) . . ?
H56A C56 H56B 118(5) . . ?
Cl2 C57 Cl1 111.6(4) . . ?
Cl2 C57 H57A 109.3 . . ?
Cl1 C57 H57A 109.3 . . ?
Cl2 C57 H57B 109.3 . . ?
Cl1 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 O4 C1 C2 123.5(5) . . . . ?
C19 O4 C1 C6 -62.8(7) . . . . ?
C6 C1 C2 C3 4.0(9) . . . . ?
O4 C1 C2 C3 177.5(5) . . . . ?
C1 C2 C3 C4 -5.1(9) . . . . ?
C1 C2 C3 C28' -161(2) . . . . ?
C1 C2 C3 C28 166.6(6) . . . . ?
C2 C3 C4 C5 3.0(9) . . . . ?
C28' C3 C4 C5 162.9(15) . . . . ?
C28 C3 C4 C5 -168.3(6) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C3 C4 C5 O1 -172.9(5) . . . . ?
C7 O1 C5 C4 -104.0(6) . . . . ?
C7 O1 C5 C6 82.5(7) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
O4 C1 C6 C5 -173.9(5) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
O1 C5 C6 C1 171.7(5) . . . . ?
C8 N1 C7 N3 1.1(8) . . . . ?
C8 N1 C7 O1 -177.7(5) . . . . ?
C9 N3 C7 N1 -0.9(8) . . . . ?
C9 N3 C7 O1 177.8(5) . . . . ?
C5 O1 C7 N1 178.2(5) . . . . ?
C5 O1 C7 N3 -0.7(8) . . . . ?
C9 N2 C8 N1 -2.0(8) . . . . ?
C9 N2 C8 O5 178.0(5) . . . . ?
C7 N1 C8 N2 0.6(8) . . . . ?
C7 N1 C8 O5 -179.5(5) . . . . ?
C10 O5 C8 N2 3.8(8) . . . . ?
C10 O5 C8 N1 -176.2(5) . . . . ?
C7 N3 C9 N2 -1.0(8) . . . . ?
C7 N3 C9 O2 -179.8(5) . . . . ?
C8 N2 C9 N3 2.3(8) . . . . ?
C8 N2 C9 O2 -178.9(4) . . . . ?
C11 O2 C9 N3 -13.3(7) . . . . ?
C11 O2 C9 N2 167.8(5) . . . . ?
C9 O2 C11 C12 124.3(5) . . . . ?
C9 O2 C11 C16 -61.8(7) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
O2 C11 C12 C13 175.0(5) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C11 C12 C13 C21 177.6(5) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C21 C13 C14 C15 -178.9(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C13 C14 C15 O3 -172.6(5) . . . . ?
C17 O3 C15 C14 -101.2(6) . . . . ?
C17 O3 C15 C16 84.6(7) . . . . ?
C14 C15 C16 C11 -0.5(9) . . . . ?
O3 C15 C16 C11 173.5(5) . . . . ?
C12 C11 C16 C15 -0.9(9) . . . . ?
O2 C11 C16 C15 -174.5(5) . . . . ?
C18 N4 C17 O3 -178.5(4) . . . . ?
C18 N4 C17 N6 2.2(8) . . . . ?
C15 O3 C17 N4 177.9(5) . . . . ?
C15 O3 C17 N6 -2.8(7) . . . . ?
C19 N6 C17 N4 -1.0(8) . . . . ?
C19 N6 C17 O3 179.7(5) . . . . ?
C19 N5 C18 N4 -2.5(8) . . . . ?
C19 N5 C18 O6 177.3(5) . . . . ?
C17 N4 C18 N5 -0.3(8) . . . . ?
C17 N4 C18 O6 179.9(4) . . . . ?
C20 O6 C18 N5 2.9(7) . . . . ?
C20 O6 C18 N4 -177.2(5) . . . . ?
C17 N6 C19 N5 -2.5(8) . . . . ?
C17 N6 C19 O4 178.3(5) . . . . ?
C18 N5 C19 N6 4.1(8) . . . . ?
C18 N5 C19 O4 -176.7(4) . . . . ?
C1 O4 C19 N6 -11.3(7) . . . . ?
C1 O4 C19 N5 169.4(5) . . . . ?
C12 C13 C21 N7 -102.5(7) . . . . ?
C14 C13 C21 N7 75.4(8) . . . . ?
C13 C21 N7 C22 -177.2(6) . . . . ?
C21 N7 C22 C23 -174.6(6) . . . . ?
N7 C22 C23 O7 59.1(7) . . . . ?
C22 C23 O7 C24 165.6(5) . . . . ?
C23 O7 C24 C25 178.9(6) . . . . ?
O7 C24 C25 O8 -80.4(7) . . . . ?
C24 C25 O8 C26 -177.1(6) . . . . ?
C25 O8 C26 C27 164.1(6) . . . . ?
O8 C26 C27 N8 76.7(8) . . . . ?
O8 C26 C27 N8' 68.0(14) . . . . ?
C26 C27 N8 C28 -78.6(10) . . . . ?
N8' C27 N8 C28 -58(3) . . . . ?
C27 N8 C28 C3 176.1(7) . . . . ?
C2 C3 C28 N8 156.2(8) . . . . ?
C4 C3 C28 N8 -32.5(11) . . . . ?
C28' C3 C28 N8 40(3) . . . . ?
N8 C27 N8' C28' 44(3) . . . . ?
C26 C27 N8' C28' -154(3) . . . . ?
C2 C3 C28' N8' -140(3) . . . . ?
C4 C3 C28' N8' 62(4) . . . . ?
C28 C3 C28' N8' -58(3) . . . . ?
C27 N8' C28' C3 170(2) . . . . ?
C47 O12 C29 C34 83.0(6) . . . . ?
C47 O12 C29 C30 -102.8(6) . . . . ?
C34 C29 C30 C31 0.8(8) . . . . ?
O12 C29 C30 C31 -173.2(5) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C29 C30 C31 C56 177.0(5) . . . . ?
C30 C31 C32 C33 -1.8(8) . . . . ?
C56 C31 C32 C33 -178.7(5) . . . . ?
C31 C32 C33 C34 2.5(8) . . . . ?
C31 C32 C33 O9 177.0(5) . . . . ?
C35 O9 C33 C32 99.7(6) . . . . ?
C35 O9 C33 C34 -85.5(6) . . . . ?
C30 C29 C34 C33 -0.2(8) . . . . ?
O12 C29 C34 C33 173.7(5) . . . . ?
C32 C33 C34 C29 -1.4(8) . . . . ?
O9 C33 C34 C29 -176.0(5) . . . . ?
C36 N9 C35 N11 -1.8(8) . . . . ?
C36 N9 C35 O9 179.5(5) . . . . ?
C37 N11 C35 N9 0.8(8) . . . . ?
C37 N11 C35 O9 179.5(5) . . . . ?
C33 O9 C35 N9 176.9(5) . . . . ?
C33 O9 C35 N11 -2.0(7) . . . . ?
C35 N9 C36 O13 179.3(5) . . . . ?
C35 N9 C36 N10 0.7(8) . . . . ?
C38 O13 C36 N9 -178.8(5) . . . . ?
C38 O13 C36 N10 -0.1(8) . . . . ?
C37 N10 C36 N9 1.1(8) . . . . ?
C37 N10 C36 O13 -177.4(5) . . . . ?
C35 N11 C37 N10 1.5(8) . . . . ?
C35 N11 C37 O10 -177.6(5) . . . . ?
C36 N10 C37 N11 -2.3(8) . . . . ?
C36 N10 C37 O10 176.8(4) . . . . ?
C39 O10 C37 N11 4.8(7) . . . . ?
C39 O10 C37 N10 -174.5(5) . . . . ?
C37 O10 C39 C44 79.6(6) . . . . ?
C37 O10 C39 C40 -105.0(6) . . . . ?
C44 C39 C40 C41 -0.3(9) . . . . ?
O10 C39 C40 C41 -175.6(5) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
C39 C40 C41 C49 -179.9(6) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C49 C41 C42 C43 -180.0(6) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C41 C42 C43 O11 174.8(5) . . . . ?
C45 O11 C43 C44 -84.1(6) . . . . ?
C45 O11 C43 C42 100.8(6) . . . . ?
C40 C39 C44 C43 0.1(8) . . . . ?
O10 C39 C44 C43 175.3(4) . . . . ?
C42 C43 C44 C39 0.0(8) . . . . ?
O11 C43 C44 C39 -174.8(4) . . . . ?
C47 N14 C45 N12 -0.9(8) . . . . ?
C47 N14 C45 O11 179.3(5) . . . . ?
C46 N12 C45 N14 -0.5(8) . . . . ?
C46 N12 C45 O11 179.4(5) . . . . ?
C43 O11 C45 N14 -0.9(7) . . . . ?
C43 O11 C45 N12 179.2(5) . . . . ?
C47 N13 C46 O14 178.1(5) . . . . ?
C47 N13 C46 N12 -0.4(8) . . . . ?
C48 O14 C46 N13 -179.3(5) . . . . ?
C48 O14 C46 N12 -0.6(8) . . . . ?
C45 N12 C46 N13 1.2(8) . . . . ?
C45 N12 C46 O14 -177.2(5) . . . . ?
C46 N13 C47 N14 -1.3(8) . . . . ?
C46 N13 C47 O12 179.8(5) . . . . ?
C45 N14 C47 N13 1.9(8) . . . . ?
C45 N14 C47 O12 -179.3(5) . . . . ?
C29 O12 C47 N13 -176.5(5) . . . . ?
C29 O12 C47 N14 4.4(7) . . . . ?
C40 C41 C49 N15 -178.6(9) . . . . ?
C42 C41 C49 N15 1.1(13) . . . . ?
C40 C41 C49 N15' 174(2) . . . . ?
C42 C41 C49 N15' -7(3) . . . . ?
N15' C49 N15 C50 -122(18) . . . . ?
C41 C49 N15 C50 -176.9(10) . . . . ?
C49 N15 C50 C51 166.8(15) . . . . ?
N15 C50 C51 O15 -71(2) . . . . ?
N15 C49 N15' C50' 22(14) . . . . ?
C41 C49 N15' C50' 150(3) . . . . ?
C49 N15' C50' C51' 91(4) . . . . ?
N15' C50' C51' O15 71(2) . . . . ?
C50 C51 O15 C52 -112.9(14) . . . . ?
C50 C51 O15 C51' -37.9(18) . . . . ?
C50' C51' O15 C51 48.9(17) . . . . ?
C50' C51' O15 C52 167.9(14) . . . . ?
C51 O15 C52 C53 91.7(13) . . . . ?
C51' O15 C52 C53 56.3(13) . . . . ?
O15 C52 C53 O16 61.9(9) . . . . ?
C52 C53 O16 C54 -170.2(8) . . . . ?
C52 C53 O16 C54' 115(6) . . . . ?
C53 O16 C54 C55 -162.9(10) . . . . ?
C54' O16 C54 C55 -31(4) . . . . ?
O16 C54 C55 N16 -72.8(14) . . . . ?
C53 O16 C54' C55' 132(4) . . . . ?
C54 O16 C54' C55' 38(3) . . . . ?
O16 C54' C55' N16 82(6) . . . . ?
C54' C55' N16 C56 86(5) . . . . ?
C54' C55' N16 C55 87(14) . . . . ?
C54 C55 N16 C55' -12(14) . . . . ?
C54 C55 N16 C56 166.4(10) . . . . ?
C55' N16 C56 C31 174(2) . . . . ?
C55 N16 C56 C31 173.8(9) . . . . ?
C30 C31 C56 N16 103.6(8) . . . . ?
C32 C31 C56 N16 -79.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060