# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

####################################################################### 
# 
# 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_e4
_audit_block_doi                 10.5517/ccxvfcj
_database_code_depnum_ccdc_archive 'CCDC 859548'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c2cc00060a 2012
_audit_update_record             
;
2011-12-21 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
#TrackingRef 's3434e C5C.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H88.50 N12 O14.25'
_chemical_formula_weight         1169.90

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   13.774(7)
_cell_length_b                   9.540(5)
_cell_length_c                   48.58(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.375(9)
_cell_angle_gamma                90.00
_cell_volume                     6365(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    933
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2514
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39207
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         23.26
_reflns_number_total             18208
_reflns_number_gt                12830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1281P)²+18.5472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration syn
_refine_ls_number_reflns         18208
_refine_ls_number_parameters     1639
_refine_ls_number_restraints     2000
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.3294
_refine_ls_wR_factor_gt          0.3080
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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 0.2299(4) 1.2031(6) -0.01054(12) 0.0333(13) Uani 1 1 d U . .
O2 O 0.3030(4) 1.1126(6) 0.02833(12) 0.0327(13) Uani 1 1 d U . .
O3 O 0.1763(4) 0.8773(6) 0.07653(12) 0.0321(13) Uani 1 1 d U . .
O4 O 0.2401(4) 1.1202(7) 0.13139(13) 0.0433(16) Uani 1 1 d U . .
O5 O 0.4696(4) 0.9584(7) 0.14404(13) 0.0432(16) Uani 1 1 d U . .
O6 O 0.3465(4) 0.6703(9) 0.18113(14) 0.0505(17) Uani 1 1 d U . .
O7 O 0.3590(5) 0.9124(8) 0.24122(14) 0.056(2) Uani 1 1 d U . .
O8 O 0.5958(5) 0.7766(6) 0.26190(14) 0.0435(16) Uani 1 1 d U . .
O9 O 0.4643(5) 0.4824(9) 0.29474(15) 0.0586(19) Uani 1 1 d U . .
O10 O 0.4530(7) 0.7035(10) 0.35405(16) 0.077(2) Uani 1 1 d U . .
O11 O 0.6742(8) 0.5785(9) 0.38130(18) 0.086(3) Uani 1 1 d U . .
O12 O 0.5548(8) 0.2716(12) 0.4049(2) 0.096(3) Uani 1 1 d U . .
O13 O 0.5365(14) 0.6406(19) 0.4259(3) 0.165(5) Uani 1 1 d U . .
N1 N 0.1556(4) 1.0310(7) 0.00945(14) 0.0278(13) Uani 1 1 d U . .
H1N H 0.1077 1.0458 -0.0032 0.033 Uiso 1 1 calc R . .
N2 N 0.1278(5) 1.0941(7) 0.06320(15) 0.0292(13) Uani 1 1 d U . .
H2N H 0.1076 1.1493 0.0494 0.035 Uiso 1 1 calc R . .
N3 N 0.3097(5) 1.1127(7) 0.09123(16) 0.0328(14) Uani 1 1 d U . .
H3N H 0.3006 1.1174 0.0731 0.039 Uiso 1 1 calc R . .
N4 N 0.3475(5) 0.8571(8) 0.11750(15) 0.0349(14) Uani 1 1 d U . .
H4N H 0.3047 0.8673 0.1032 0.042 Uiso 1 1 calc R . .
N5 N 0.2853(6) 0.8826(12) 0.16878(17) 0.063(2) Uani 1 1 d U . .
H5N H 0.2653 0.9365 0.1548 0.076 Uiso 1 1 calc R . .
N6 N 0.4491(5) 0.9168(8) 0.20467(15) 0.0409(16) Uani 1 1 d U . .
H6N H 0.4497 0.9229 0.1866 0.049 Uiso 1 1 calc R . .
N7 N 0.4872(5) 0.6665(8) 0.23173(16) 0.0369(14) Uani 1 1 d U . .
H7N H 0.4529 0.6727 0.2157 0.044 Uiso 1 1 calc R . .
N8 N 0.4055(6) 0.6973(12) 0.28041(18) 0.065(2) Uani 1 1 d U . .
H8N H 0.3886 0.7484 0.2657 0.078 Uiso 1 1 calc R . .
N9 N 0.5578(7) 0.7321(9) 0.32141(19) 0.0579(18) Uani 1 1 d U . .
H9N H 0.5651 0.7519 0.3040 0.070 Uiso 1 1 calc R . .
N10 N 0.5950(7) 0.4697(10) 0.34583(19) 0.0571(19) Uani 1 1 d U . .
H10N H 0.5704 0.4783 0.3287 0.068 Uiso 1 1 calc R . .
N11 N 0.4642(4) 0.4487(6) 0.38580(11) 0.091(3) Uani 1 1 d U . .
H11N H 0.4492 0.4941 0.3703 0.110 Uiso 1 1 calc R . .
N12 N 0.4070(4) 0.5975(6) 0.45240(11) 0.131(4) Uani 1 1 d RU . .
H12A H 0.4219 0.6711 0.4628 0.158 Uiso 1 1 calc R . .
H12B H 0.3566 0.5452 0.4557 0.158 Uiso 1 1 calc RD . .
C1 C 0.3955(4) 1.2033(6) -0.02595(11) 0.0354(16) Uani 1 1 d RU . .
C2 C 0.4797(4) 1.1703(6) -0.01102(11) 0.0406(18) Uani 1 1 d RU . .
H2 H 0.4915 1.2042 0.0073 0.049 Uiso 1 1 calc R . .
C3 C 0.5491(6) 1.0863(10) -0.0226(2) 0.0418(18) Uani 1 1 d U . .
H3 H 0.6084 1.0645 -0.0122 0.050 Uiso 1 1 calc R . .
C4 C 0.5319(6) 1.0356(10) -0.0488(2) 0.0420(18) Uani 1 1 d U . .
H4A H 0.5796 0.9793 -0.0566 0.050 Uiso 1 1 calc R . .
C5 C 0.4468(6) 1.0652(10) -0.0639(2) 0.0411(18) Uani 1 1 d U . .
H5A H 0.4354 1.0277 -0.0819 0.049 Uiso 1 1 calc R . .
C6 C 0.3759(6) 1.1500(11) -0.05308(19) 0.0393(17) Uani 1 1 d U . .
H6 H 0.3166 1.1711 -0.0636 0.047 Uiso 1 1 calc R . .
C7 C 0.3185(6) 1.2861(10) -0.0134(2) 0.0358(17) Uani 1 1 d U . .
H7A H 0.3439 1.3201 0.0050 0.043 Uiso 1 1 calc R . .
H7B H 0.3019 1.3690 -0.0251 0.043 Uiso 1 1 calc R . .
C8 C 0.2364(5) 1.1152(9) 0.01101(18) 0.0292(15) Uani 1 1 d U . .
C9 C 0.1503(6) 0.9181(9) 0.02881(18) 0.0295(14) Uani 1 1 d U . .
H9 H 0.0856 0.8723 0.0244 0.035 Uiso 1 1 calc R . .
C10 C 0.2288(6) 0.8025(9) 0.02483(19) 0.0325(16) Uani 1 1 d U . .
H10A H 0.2942 0.8409 0.0303 0.039 Uiso 1 1 calc R . .
H10B H 0.2175 0.7222 0.0371 0.039 Uiso 1 1 calc R . .
C11 C 0.2263(6) 0.7532(9) -0.00371(19) 0.0325(15) Uani 1 1 d U . .
C12 C 0.1566(6) 0.6537(8) -0.01474(19) 0.0343(16) Uani 1 1 d U . .
H12 H 0.1079 0.6208 -0.0035 0.041 Uiso 1 1 calc R . .
C13 C 0.1582(6) 0.6043(9) -0.04117(19) 0.0355(16) Uani 1 1 d U . .
H13 H 0.1107 0.5383 -0.0480 0.043 Uiso 1 1 calc R . .
C14 C 0.2275(6) 0.6491(9) -0.0577(2) 0.0368(17) Uani 1 1 d U . .
H14 H 0.2282 0.6137 -0.0760 0.044 Uiso 1 1 calc R . .
C15 C 0.2969(6) 0.7461(9) -0.0480(2) 0.0379(17) Uani 1 1 d U . .
H15 H 0.3442 0.7785 -0.0598 0.046 Uiso 1 1 calc R . .
C16 C 0.2973(6) 0.7948(9) -0.02170(19) 0.0344(16) Uani 1 1 d U . .
H16 H 0.3467 0.8588 -0.0152 0.041 Uiso 1 1 calc R . .
C17 C 0.1521(5) 0.9616(8) 0.05767(18) 0.0248(14) Uani 1 1 d U . .
C18 C 0.1335(6) 1.1503(9) 0.09117(19) 0.0353(15) Uani 1 1 d U . .
C19 C 0.0528(7) 1.0858(12) 0.1072(2) 0.046(2) Uani 1 1 d U . .
H19A H -0.0103 1.1238 0.1002 0.069 Uiso 1 1 calc R . .
H19B H 0.0646 1.1085 0.1268 0.069 Uiso 1 1 calc R . .
H19C H 0.0528 0.9838 0.1048 0.069 Uiso 1 1 calc R . .
C20 C 0.1195(7) 1.3111(10) 0.0889(2) 0.046(2) Uani 1 1 d U . .
H20A H 0.0588 1.3315 0.0777 0.069 Uiso 1 1 calc R . .
H20B H 0.1744 1.3524 0.0801 0.069 Uiso 1 1 calc R . .
H20C H 0.1163 1.3511 0.1074 0.069 Uiso 1 1 calc R . .
C21 C 0.2324(6) 1.1275(8) 0.10638(19) 0.0320(15) Uani 1 1 d U . .
C22 C 0.4093(6) 1.0889(11) 0.1040(2) 0.0461(17) Uani 1 1 d U . .
C23 C 0.4699(7) 1.0528(13) 0.0804(2) 0.057(2) Uani 1 1 d U . .
H23A H 0.4539 0.9578 0.0739 0.086 Uiso 1 1 calc R . .
H23B H 0.5391 1.0574 0.0868 0.086 Uiso 1 1 calc R . .
H23C H 0.4562 1.1197 0.0653 0.086 Uiso 1 1 calc R . .
C24 C 0.4449(8) 1.2184(12) 0.1189(3) 0.067(3) Uani 1 1 d U . .
H24A H 0.5111 1.2027 0.1272 0.100 Uiso 1 1 calc R . .
H24B H 0.4018 1.2407 0.1334 0.100 Uiso 1 1 calc R . .
H24C H 0.4451 1.2966 0.1058 0.100 Uiso 1 1 calc R . .
C25 C 0.4116(6) 0.9616(10) 0.12341(19) 0.0385(16) Uani 1 1 d U . .
C26 C 0.3453(6) 0.7308(11) 0.13313(19) 0.0406(16) Uani 1 1 d U . .
C27 C 0.2578(7) 0.6411(11) 0.1206(2) 0.045(2) Uani 1 1 d U . .
H27A H 0.1966 0.6893 0.1235 0.067 Uiso 1 1 calc R . .
H27B H 0.2585 0.5493 0.1297 0.067 Uiso 1 1 calc R . .
H27C H 0.2635 0.6285 0.1008 0.067 Uiso 1 1 calc R . .
C28 C 0.4346(7) 0.6442(12) 0.1311(2) 0.050(3) Uani 1 1 d U . .
H28A H 0.4422 0.6217 0.1117 0.075 Uiso 1 1 calc R . .
H28B H 0.4287 0.5573 0.1416 0.075 Uiso 1 1 calc R . .
H28C H 0.4916 0.6968 0.1387 0.075 Uiso 1 1 calc R . .
C29 C 0.3231(6) 0.7610(13) 0.1630(2) 0.0459(18) Uani 1 1 d U . .
C30 C 0.2733(9) 0.9363(17) 0.1964(2) 0.077(2) Uani 1 1 d U . .
C31 C 0.2577(13) 1.0982(19) 0.1943(3) 0.123(4) Uani 1 1 d U . .
H31A H 0.2134 1.1196 0.1781 0.184 Uiso 1 1 calc R . .
H31B H 0.3205 1.1444 0.1925 0.184 Uiso 1 1 calc R . .
H31C H 0.2296 1.1321 0.2110 0.184 Uiso 1 1 calc R . .
C32 C 0.1922(9) 0.875(3) 0.2086(3) 0.125(4) Uani 1 1 d U . .
H32A H 0.2000 0.7731 0.2094 0.187 Uiso 1 1 calc R . .
H32B H 0.1320 0.8985 0.1975 0.187 Uiso 1 1 calc R . .
H32C H 0.1888 0.9120 0.2274 0.187 Uiso 1 1 calc R . .
C33 C 0.3629(8) 0.9199(14) 0.2154(2) 0.058(2) Uani 1 1 d U . .
C34 C 0.5405(7) 0.9044(9) 0.22045(18) 0.0354(14) Uani 1 1 d U . .
C35 C 0.6229(7) 0.8927(10) 0.20193(19) 0.0391(17) Uani 1 1 d U . .
H35A H 0.6040 0.8322 0.1859 0.047 Uiso 1 1 calc R . .
H35B H 0.6812 0.8522 0.2121 0.047 Uiso 1 1 calc R . .
C36 C 0.6435(8) 1.0419(11) 0.1925(2) 0.0508(19) Uani 1 1 d U . .
H36A H 0.6147 1.0577 0.1735 0.061 Uiso 1 1 calc R . .
H36B H 0.7146 1.0588 0.1929 0.061 Uiso 1 1 calc R . .
C37 C 0.5962(8) 1.1397(10) 0.2131(2) 0.051(2) Uani 1 1 d U . .
H37A H 0.6433 1.2111 0.2206 0.061 Uiso 1 1 calc R . .
H37B H 0.5386 1.1878 0.2040 0.061 Uiso 1 1 calc R . .
C38 C 0.5664(8) 1.0408(10) 0.2361(2) 0.0467(18) Uani 1 1 d U . .
H38A H 0.6210 1.0263 0.2503 0.056 Uiso 1 1 calc R . .
H38B H 0.5096 1.0782 0.2451 0.056 Uiso 1 1 calc R . .
C39 C 0.5442(7) 0.7750(9) 0.24015(19) 0.0348(15) Uani 1 1 d U . .
C40 C 0.4801(6) 0.5434(11) 0.2474(2) 0.0416(16) Uani 1 1 d U . .
C41 C 0.5736(7) 0.4622(11) 0.2497(2) 0.048(2) Uani 1 1 d U . .
H41A H 0.5920 0.4380 0.2312 0.072 Uiso 1 1 calc R . .
H41B H 0.5649 0.3761 0.2602 0.072 Uiso 1 1 calc R . .
H41C H 0.6250 0.5193 0.2592 0.072 Uiso 1 1 calc R . .
C42 C 0.3983(7) 0.4520(13) 0.2328(2) 0.053(2) Uani 1 1 d U . .
H42A H 0.4144 0.4311 0.2139 0.079 Uiso 1 1 calc R . .
H42B H 0.3364 0.5031 0.2322 0.079 Uiso 1 1 calc R . .
H42C H 0.3924 0.3643 0.2430 0.079 Uiso 1 1 calc R . .
C43 C 0.4470(7) 0.5717(13) 0.2767(2) 0.0501(18) Uani 1 1 d U . .
C44 C 0.3868(10) 0.7539(17) 0.3079(2) 0.076(2) Uani 1 1 d U . .
C45 C 0.3818(12) 0.9211(17) 0.3059(3) 0.094(4) Uani 1 1 d U . .
H45A H 0.3234 0.9489 0.2944 0.141 Uiso 1 1 calc R . .
H45B H 0.4398 0.9562 0.2977 0.141 Uiso 1 1 calc R . .
H45C H 0.3792 0.9606 0.3245 0.141 Uiso 1 1 calc R . .
C46 C 0.2972(10) 0.696(2) 0.3165(3) 0.098(4) Uani 1 1 d U . .
H46A H 0.2875 0.7278 0.3353 0.148 Uiso 1 1 calc R . .
H46B H 0.3004 0.5938 0.3161 0.148 Uiso 1 1 calc R . .
H46C H 0.2427 0.7285 0.3039 0.148 Uiso 1 1 calc R . .
C47 C 0.4662(10) 0.7202(15) 0.3295(2) 0.068(2) Uani 1 1 d U . .
C48 C 0.6441(10) 0.7141(13) 0.3398(2) 0.063(2) Uani 1 1 d U . .
C49 C 0.7349(9) 0.6965(12) 0.3243(2) 0.060(2) Uani 1 1 d U . .
H49A H 0.7281 0.6128 0.3126 0.090 Uiso 1 1 calc R . .
H49B H 0.7917 0.6861 0.3375 0.090 Uiso 1 1 calc R . .
H49C H 0.7433 0.7791 0.3127 0.090 Uiso 1 1 calc R . .
C50 C 0.6594(12) 0.8422(13) 0.3599(3) 0.080(3) Uani 1 1 d U . .
H50A H 0.6918 0.9182 0.3505 0.120 Uiso 1 1 calc R . .
H50B H 0.6999 0.8137 0.3764 0.120 Uiso 1 1 calc R . .
H50C H 0.5961 0.8749 0.3652 0.120 Uiso 1 1 calc R . .
C51 C 0.6381(9) 0.5796(12) 0.3576(2) 0.062(2) Uani 1 1 d U . .
C52 C 0.5853(9) 0.3355(12) 0.3592(2) 0.0611(19) Uani 1 1 d U . .
C53 C 0.6861(10) 0.2745(14) 0.3649(3) 0.073(3) Uani 1 1 d U . .
H53A H 0.7169 0.2641 0.3474 0.109 Uiso 1 1 calc R . .
H53B H 0.6813 0.1825 0.3736 0.109 Uiso 1 1 calc R . .
H53C H 0.7255 0.3372 0.3772 0.109 Uiso 1 1 calc R . .
C54 C 0.5195(10) 0.2386(14) 0.3405(3) 0.069(3) Uani 1 1 d U . .
H54A H 0.4569 0.2847 0.3358 0.103 Uiso 1 1 calc R . .
H54B H 0.5088 0.1505 0.3502 0.103 Uiso 1 1 calc R . .
H54C H 0.5511 0.2188 0.3235 0.103 Uiso 1 1 calc R . .
C55 C 0.5381(10) 0.3486(15) 0.3868(3) 0.072(2) Uani 1 1 d U . .
C56 C 0.4118(14) 0.479(2) 0.4096(3) 0.113(3) Uani 1 1 d U . .
H56A H 0.3937 0.3893 0.4179 0.136 Uiso 1 1 calc R . .
H56B H 0.3506 0.5275 0.4032 0.136 Uiso 1 1 calc R . .
C57 C 0.4610(17) 0.565(3) 0.4315(4) 0.125(4) Uani 1 1 d U . .
O14 O 0.1099(12) -0.0536(14) 0.4995(3) 0.132(3) Uani 1 1 d U B .
O15 O 0.0578(11) 0.0813(12) 0.4628(2) 0.118(3) Uani 1 1 d U B .
O16 O 0.2126(9) 0.2753(12) 0.4197(2) 0.103(3) Uani 1 1 d U . .
O17 O 0.1570(8) 0.0304(11) 0.36248(18) 0.085(3) Uani 1 1 d U . .
O18 O -0.0708(6) 0.1994(10) 0.34631(17) 0.075(2) Uani 1 1 d U . .
O19 O 0.0615(6) 0.4672(10) 0.30851(15) 0.070(2) Uani 1 1 d U . .
O20 O 0.0470(5) 0.2284(9) 0.25055(13) 0.061(2) Uani 1 1 d U . .
O21 O -0.1897(4) 0.3615(7) 0.22944(13) 0.0400(15) Uani 1 1 d U . .
O22 O -0.0608(5) 0.6544(8) 0.19641(14) 0.0525(17) Uani 1 1 d U . .
O23 O -0.0443(4) 0.4369(8) 0.13780(12) 0.0451(17) Uani 1 1 d U D .
O24 O -0.2621(4) 0.5460(5) 0.10899(11) 0.0243(11) Uani 1 1 d U . .
O25 O -0.1559(4) 0.8579(7) 0.08495(13) 0.0398(15) Uani 1 1 d U . .
O26 O -0.0165(4) 0.5592(6) 0.03671(11) 0.0280(12) Uani 1 1 d U . .
N13 N 0.2071(15) 0.1031(17) 0.4855(3) 0.126(3) Uani 1 1 d U B .
H13N H 0.2498 0.0628 0.4974 0.151 Uiso 1 1 calc RD . .
N14 N 0.2515(10) 0.0516(15) 0.4323(2) 0.097(3) Uani 1 1 d U . .
H14N H 0.2618 -0.0074 0.4462 0.117 Uiso 1 1 calc R . .
N15 N 0.0799(9) 0.0462(13) 0.4013(2) 0.088(2) Uani 1 1 d U . .
H15N H 0.0837 0.0391 0.4194 0.106 Uiso 1 1 calc R . .
N16 N 0.0530(8) 0.2941(12) 0.3737(2) 0.071(2) Uani 1 1 d U . .
H16N H 0.0906 0.2851 0.3890 0.085 Uiso 1 1 calc R . .
N17 N 0.1157(7) 0.2537(13) 0.32194(17) 0.071(2) Uani 1 1 d U . .
H17N H 0.1340 0.2013 0.3363 0.085 Uiso 1 1 calc R . .
N18 N -0.0443(7) 0.2227(10) 0.28663(17) 0.0536(18) Uani 1 1 d U . .
H18N H -0.0449 0.2177 0.3047 0.064 Uiso 1 1 calc R . .
N19 N -0.0837(5) 0.4696(8) 0.25961(15) 0.0366(14) Uani 1 1 d U D .
H19N H -0.0499 0.4631 0.2757 0.044 Uiso 1 1 calc R . .
N20 N -0.0009(6) 0.4500(11) 0.21115(16) 0.0515(17) Uani 1 1 d U . .
H20N H 0.0219 0.4085 0.2265 0.062 Uiso 1 1 calc R A 1
N21 N -0.1485(5) 0.4053(8) 0.17026(15) 0.0373(15) Uani 1 1 d U D .
H21N H -0.1558 0.3921 0.1879 0.045 Uiso 1 1 calc R . .
N22 N -0.1913(4) 0.6618(7) 0.14545(14) 0.0235(12) Uani 1 1 d U . .
H22N H -0.1663 0.6554 0.1626 0.028 Uiso 1 1 calc R . .
N23 N -0.0661(5) 0.6866(7) 0.10443(14) 0.0283(14) Uani 1 1 d U . .
H23N H -0.0537 0.6330 0.1190 0.034 Uiso 1 1 calc R . .
N24 N -0.1324(5) 0.5002(7) 0.06390(15) 0.0337(16) Uani 1 1 d U . .
H24D H -0.1600 0.4433 0.0514 0.040 Uiso 1 1 calc R . .
H24E H -0.1575 0.5102 0.0799 0.040 Uiso 1 1 calc R . .
C58 C 0.0275(12) -0.2363(19) 0.4740(4) 0.136(4) Uani 0.729(16) 1 d PGDU B 1
C59 C -0.0599(11) -0.273(2) 0.4597(4) 0.140(4) Uani 0.729(16) 1 d PGDU B 1
H59 H -0.1180 -0.2245 0.4629 0.168 Uiso 0.729(16) 1 calc PR B 1
C60 C -0.0623(13) -0.382(2) 0.4406(4) 0.142(4) Uani 0.729(16) 1 d PGU B 1
H60 H -0.1220 -0.4078 0.4308 0.171 Uiso 0.729(16) 1 calc PR B 1
C61 C 0.0227(16) -0.4541(19) 0.4359(4) 0.138(4) Uani 0.729(16) 1 d PGU B 1
H61 H 0.0211 -0.5285 0.4229 0.166 Uiso 0.729(16) 1 calc PR B 1
C62 C 0.1101(13) -0.4169(19) 0.4503(4) 0.135(4) Uani 0.729(16) 1 d PGU B 1
H62 H 0.1682 -0.4660 0.4470 0.162 Uiso 0.729(16) 1 calc PR B 1
C63 C 0.1125(11) -0.308(2) 0.4693(4) 0.135(4) Uani 0.729(16) 1 d PGDU B 1
H63 H 0.1723 -0.2827 0.4791 0.162 Uiso 0.729(16) 1 calc PR B 1
C58B C -0.017(2) -0.209(5) 0.4718(9) 0.139(4) Uani 0.271(16) 1 d PGDU B 2
C59B C -0.115(2) -0.194(5) 0.4631(9) 0.142(4) Uani 0.271(16) 1 d PGDU B 2
H59B H -0.1537 -0.1258 0.4716 0.171 Uiso 0.271(16) 1 calc PR B 2
C60B C -0.157(3) -0.278(5) 0.4420(9) 0.143(4) Uani 0.271(16) 1 d PGU B 2
H60B H -0.2238 -0.2675 0.4361 0.171 Uiso 0.271(16) 1 calc PR B 2
C61B C -0.101(4) -0.377(5) 0.4296(9) 0.142(5) Uani 0.271(16) 1 d PGU B 2
H61B H -0.1291 -0.4347 0.4153 0.170 Uiso 0.271(16) 1 calc PR B 2
C62B C -0.003(4) -0.392(5) 0.4383(9) 0.139(4) Uani 0.271(16) 1 d PGU B 2
H62B H 0.0358 -0.4601 0.4298 0.166 Uiso 0.271(16) 1 calc PR B 2
C63B C 0.039(3) -0.308(5) 0.4594(9) 0.137(4) Uani 0.271(16) 1 d PGDU B 2
H63B H 0.1060 -0.3184 0.4653 0.164 Uiso 0.271(16) 1 calc PR B 2
C64 C 0.0283(15) -0.119(2) 0.4953(4) 0.137(3) Uani 1 1 d DU . .
H64A H -0.0228 -0.0505 0.4892 0.164 Uiso 1 1 calc R B 1
H64B H 0.0107 -0.1595 0.5130 0.164 Uiso 1 1 calc R B 1
C65 C 0.125(2) 0.063(2) 0.4814(4) 0.120(3) Uani 1 1 d U . .
C66 C 0.2309(17) 0.228(2) 0.4686(3) 0.120(3) Uani 1 1 d U . .
H66 H 0.1791 0.3002 0.4701 0.144 Uiso 1 1 calc R B .
C67 C 0.3197(15) 0.2814(15) 0.4802(3) 0.140(3) Uani 1 1 d DU B .
H67A H 0.3408 0.3539 0.4673 0.168 Uiso 1 1 calc RD C 1
H67B H 0.3679 0.2044 0.4801 0.168 Uiso 1 1 calc R C 1
C68 C 0.329(2) 0.345(2) 0.5090(3) 0.137(4) Uani 0.413(13) 1 d PGDU B 1
C69 C 0.291(2) 0.279(2) 0.5313(4) 0.138(5) Uani 0.413(13) 1 d PGDU B 1
H69 H 0.2626 0.1884 0.5291 0.165 Uiso 0.413(13) 1 calc PRD B 1
C70 C 0.295(2) 0.344(3) 0.5569(3) 0.137(5) Uani 0.413(13) 1 d PGU B 1
H70 H 0.2692 0.2987 0.5722 0.164 Uiso 0.413(13) 1 calc PR B 1
C71 C 0.337(3) 0.476(3) 0.5603(4) 0.140(4) Uani 0.413(13) 1 d PGU B 1
H71 H 0.3394 0.5213 0.5778 0.168 Uiso 0.413(13) 1 calc PR B 1
C72 C 0.374(3) 0.543(3) 0.5380(5) 0.140(4) Uani 0.413(13) 1 d PGU B 1
H72 H 0.4028 0.6335 0.5403 0.168 Uiso 0.413(13) 1 calc PR B 1
C73 C 0.370(3) 0.478(2) 0.5124(5) 0.140(4) Uani 0.413(13) 1 d PGDU B 1
H73 H 0.3962 0.5233 0.4972 0.168 Uiso 0.413(13) 1 calc PR B 1
C68B C 0.3279(14) 0.391(2) 0.5033(4) 0.139(4) Uani 0.587(13) 1 d PGDU B 2
C69B C 0.4090(13) 0.387(2) 0.5222(4) 0.140(4) Uani 0.587(13) 1 d PGDU B 2
H69B H 0.4650 0.3352 0.5181 0.168 Uiso 0.587(13) 1 calc PR B 2
C70B C 0.4082(16) 0.460(3) 0.5470(4) 0.141(4) Uani 0.587(13) 1 d PGU B 2
H70B H 0.4636 0.4572 0.5599 0.169 Uiso 0.587(13) 1 calc PR B 2
C71B C 0.3263(19) 0.536(3) 0.5529(4) 0.141(4) Uani 0.587(13) 1 d PGU B 2
H71B H 0.3258 0.5853 0.5699 0.169 Uiso 0.587(13) 1 calc PR B 2
C72B C 0.2452(16) 0.539(2) 0.5341(4) 0.140(5) Uani 0.587(13) 1 d PGU B 2
H72B H 0.1893 0.5914 0.5381 0.167 Uiso 0.587(13) 1 calc PR B 2
C73B C 0.2460(13) 0.467(2) 0.5093(4) 0.137(4) Uani 0.587(13) 1 d PGDU B 2
H73B H 0.1906 0.4694 0.4964 0.165 Uiso 0.587(13) 1 calc PR B 2
C74 C 0.2337(15) 0.184(2) 0.4375(4) 0.113(3) Uani 1 1 d U B .
C75 C 0.2544(12) 0.0006(18) 0.4040(3) 0.091(3) Uani 1 1 d U . .
C76 C 0.2734(13) -0.1552(18) 0.4055(3) 0.109(4) Uani 1 1 d U . .
H76A H 0.3327 -0.1731 0.4175 0.163 Uiso 1 1 calc R . .
H76B H 0.2816 -0.1913 0.3870 0.163 Uiso 1 1 calc R . .
H76C H 0.2181 -0.2024 0.4131 0.163 Uiso 1 1 calc R . .
C77 C 0.3388(11) 0.062(2) 0.3901(3) 0.100(4) Uani 1 1 d U . .
H77A H 0.3302 0.1639 0.3883 0.149 Uiso 1 1 calc R . .
H77B H 0.3413 0.0205 0.3717 0.149 Uiso 1 1 calc R . .
H77C H 0.3996 0.0423 0.4012 0.149 Uiso 1 1 calc R . .
C78 C 0.1579(12) 0.0288(17) 0.3878(3) 0.085(3) Uani 1 1 d U . .
C79 C -0.0129(12) 0.0772(18) 0.3863(3) 0.091(2) Uani 1 1 d U . .
C80 C -0.0808(12) 0.117(2) 0.4088(3) 0.119(5) Uani 1 1 d U . .
H80A H -0.0874 0.0364 0.4211 0.179 Uiso 1 1 calc R . .
H80B H -0.1450 0.1419 0.4001 0.179 Uiso 1 1 calc R . .
H80C H -0.0534 0.1964 0.4194 0.179 Uiso 1 1 calc R . .
C81 C -0.0546(14) -0.0615(19) 0.3708(4) 0.122(5) Uani 1 1 d U . .
H81A H -0.0093 -0.0920 0.3574 0.183 Uiso 1 1 calc R . .
H81B H -0.1181 -0.0409 0.3612 0.183 Uiso 1 1 calc R . .
H81C H -0.0618 -0.1361 0.3844 0.183 Uiso 1 1 calc R . .
C82 C -0.0115(11) 0.1930(16) 0.3668(3) 0.076(2) Uani 1 1 d U . .
C83 C 0.0637(10) 0.4196(15) 0.3567(2) 0.070(2) Uani 1 1 d U . .
C84 C -0.0291(11) 0.5135(16) 0.3560(3) 0.086(4) Uani 1 1 d U . .
H84A H -0.0419 0.5396 0.3749 0.130 Uiso 1 1 calc R . .
H84B H -0.0849 0.4616 0.3475 0.130 Uiso 1 1 calc R . .
H84C H -0.0187 0.5984 0.3453 0.130 Uiso 1 1 calc R . .
C85 C 0.1534(12) 0.4949(15) 0.3683(3) 0.083(3) Uani 1 1 d U . .
H85A H 0.1561 0.5881 0.3598 0.124 Uiso 1 1 calc R . .
H85B H 0.2113 0.4412 0.3642 0.124 Uiso 1 1 calc R . .
H85C H 0.1515 0.5047 0.3883 0.124 Uiso 1 1 calc R . .
C86 C 0.0783(9) 0.3827(15) 0.3269(2) 0.064(2) Uani 1 1 d U . .
C87 C 0.1278(9) 0.1958(14) 0.2946(2) 0.084(2) Uani 1 1 d DU . .
C88 C 0.1405(14) 0.0380(18) 0.2983(3) 0.125(4) Uani 1 1 d DU . .
H88A H 0.1405 -0.0068 0.2802 0.187 Uiso 1 1 calc R . .
H88B H 0.0868 0.0005 0.3082 0.187 Uiso 1 1 calc R . .
H88C H 0.2024 0.0188 0.3089 0.187 Uiso 1 1 calc R . .
C89 C 0.2149(10) 0.265(2) 0.2840(3) 0.121(4) Uani 1 1 d DU . .
H89A H 0.2080 0.3668 0.2851 0.181 Uiso 1 1 calc R . .
H89B H 0.2200 0.2374 0.2647 0.181 Uiso 1 1 calc R . .
H89C H 0.2737 0.2353 0.2951 0.181 Uiso 1 1 calc R . .
C90 C 0.0399(9) 0.2208(14) 0.2752(2) 0.064(2) Uani 1 1 d U . .
C91 C -0.1374(8) 0.2332(11) 0.2695(2) 0.0472(16) Uani 1 1 d U . .
C92 C -0.2206(8) 0.2429(11) 0.2897(2) 0.0530(19) Uani 1 1 d U . .
H92A H -0.1996 0.2996 0.3061 0.064 Uiso 1 1 calc R . .
H92B H -0.2798 0.2857 0.2803 0.064 Uiso 1 1 calc R . .
C93 C -0.2397(10) 0.0930(11) 0.2977(2) 0.062(2) Uani 1 1 d U . .
H93A H -0.2129 0.0753 0.3168 0.074 Uiso 1 1 calc R . .
H93B H -0.3106 0.0746 0.2966 0.074 Uiso 1 1 calc R . .
C94 C -0.1912(11) -0.0006(12) 0.2780(2) 0.070(2) Uani 1 1 d U . .
H94A H -0.2369 -0.0737 0.2705 0.084 Uiso 1 1 calc R . .
H94B H -0.1335 -0.0468 0.2874 0.084 Uiso 1 1 calc R . .
C95 C -0.1612(9) 0.0963(11) 0.2549(2) 0.060(2) Uani 1 1 d U . .
H95A H -0.1036 0.0587 0.2463 0.072 Uiso 1 1 calc R . .
H95B H -0.2152 0.1082 0.2404 0.072 Uiso 1 1 calc R . .
C96 C -0.1373(7) 0.3618(10) 0.2509(2) 0.0383(16) Uani 1 1 d U . .
C97 C -0.0775(6) 0.6018(11) 0.24365(19) 0.0381(15) Uani 1 1 d U . .
C98 C -0.1746(7) 0.6752(9) 0.2413(2) 0.040(2) Uani 1 1 d U D .
H98A H -0.1991 0.6830 0.2597 0.060 Uiso 1 1 calc R . .
H98B H -0.2208 0.6212 0.2292 0.060 Uiso 1 1 calc R . .
H98C H -0.1670 0.7690 0.2336 0.060 Uiso 1 1 calc R . .
C99 C 0.0010(8) 0.6916(14) 0.2598(2) 0.060(3) Uani 1 1 d U D .
H99A H -0.0152 0.7011 0.2790 0.090 Uiso 1 1 calc R . .
H99B H 0.0034 0.7846 0.2513 0.090 Uiso 1 1 calc R . .
H99C H 0.0646 0.6460 0.2593 0.090 Uiso 1 1 calc R . .
C100 C -0.0454(6) 0.5696(12) 0.2148(2) 0.0441(18) Uani 1 1 d U D .
C101 C 0.0183(13) 0.369(2) 0.1841(4) 0.039(2) Uani 0.540(11) 1 d PU D 1
C102 C 0.0190(11) 0.2074(18) 0.1876(4) 0.035(3) Uani 0.540(11) 1 d PU D 1
H10X H -0.0424 0.1771 0.1947 0.052 Uiso 0.540(11) 1 calc PR D 1
H10Y H 0.0735 0.1801 0.2007 0.052 Uiso 0.540(11) 1 calc PR D 1
H10Z H 0.0265 0.1629 0.1697 0.052 Uiso 0.540(11) 1 calc PR D 1
C103 C 0.1096(11) 0.4297(17) 0.1755(3) 0.033(3) Uani 0.540(11) 1 d PU D 1
H10U H 0.1212 0.3955 0.1570 0.049 Uiso 0.540(11) 1 calc PR D 1
H10V H 0.1637 0.4016 0.1886 0.049 Uiso 0.540(11) 1 calc PR D 1
H10W H 0.1045 0.5321 0.1752 0.049 Uiso 0.540(11) 1 calc PR D 1
C11B C 0.0351(16) 0.461(3) 0.1840(4) 0.041(2) Uani 0.460(11) 1 d PU D 2
C12B C 0.0888(15) 0.309(2) 0.1858(4) 0.037(3) Uani 0.460(11) 1 d PU D 2
H12C H 0.1356 0.3061 0.2020 0.056 Uiso 0.460(11) 1 calc PR D 2
H12D H 0.1231 0.2936 0.1691 0.056 Uiso 0.460(11) 1 calc PR D 2
H12E H 0.0400 0.2350 0.1873 0.056 Uiso 0.460(11) 1 calc PR D 2
C13B C 0.1100(15) 0.558(2) 0.1746(5) 0.041(3) Uani 0.460(11) 1 d PU D 2
H13A H 0.0951 0.6540 0.1800 0.061 Uiso 0.460(11) 1 calc PR D 2
H13B H 0.1105 0.5525 0.1545 0.061 Uiso 0.460(11) 1 calc PR D 2
H13C H 0.1741 0.5309 0.1831 0.061 Uiso 0.460(11) 1 calc PR D 2
C104 C -0.0609(7) 0.4171(11) 0.16168(19) 0.0400(16) Uani 1 1 d U . .
C105 C -0.2352(6) 0.4141(9) 0.15023(18) 0.0333(15) Uani 1 1 d U . .
C106 C -0.3213(6) 0.4291(10) 0.16791(19) 0.0365(19) Uani 1 1 d U D .
H10D H -0.3259 0.3455 0.1795 0.055 Uiso 1 1 calc R . .
H10E H -0.3814 0.4393 0.1559 0.055 Uiso 1 1 calc R . .
H10F H -0.3121 0.5120 0.1797 0.055 Uiso 1 1 calc R . .
C107 C -0.2442(8) 0.2855(9) 0.1322(2) 0.045(2) Uani 1 1 d U D .
H10G H -0.1871 0.2783 0.1214 0.068 Uiso 1 1 calc R . .
H10H H -0.3032 0.2926 0.1196 0.068 Uiso 1 1 calc R . .
H10I H -0.2482 0.2019 0.1438 0.068 Uiso 1 1 calc R . .
C108 C -0.2312(5) 0.5471(8) 0.13317(17) 0.0216(13) Uani 1 1 d U D .
C109 C -0.1877(6) 0.7990(8) 0.13109(18) 0.0273(14) Uani 1 1 d U . .
C110 C -0.2885(6) 0.8592(9) 0.1254(2) 0.0338(19) Uani 1 1 d U . .
H11A H -0.3299 0.7910 0.1149 0.051 Uiso 1 1 calc R . .
H11B H -0.2848 0.9455 0.1145 0.051 Uiso 1 1 calc R . .
H11C H -0.3164 0.8802 0.1429 0.051 Uiso 1 1 calc R . .
C111 C -0.1269(7) 0.8988(9) 0.1501(2) 0.039(2) Uani 1 1 d U . .
H11D H -0.1547 0.9039 0.1680 0.059 Uiso 1 1 calc R . .
H11E H -0.1271 0.9924 0.1418 0.059 Uiso 1 1 calc R . .
H11F H -0.0598 0.8641 0.1526 0.059 Uiso 1 1 calc R . .
C112 C -0.1383(6) 0.7831(9) 0.10412(19) 0.0295(15) Uani 1 1 d U . .
C113 C -0.0089(6) 0.6717(10) 0.08055(17) 0.0339(17) Uani 1 1 d U . .
H11G H 0.0571 0.6382 0.0868 0.041 Uiso 1 1 calc R . .
H11H H -0.0020 0.7648 0.0719 0.041 Uiso 1 1 calc R . .
C114 C -0.0546(6) 0.5694(9) 0.05877(17) 0.0304(16) Uani 1 1 d U . .
O1S O 0.0744(6) 0.3180(7) 0.02111(17) 0.061(2) Uani 1 1 d . . .
O2S O 0.348(2) 0.850(3) 0.4723(5) 0.116(8) Uani 0.50 1 d PU . .
O3S O 0.686(2) 0.394(3) 0.4692(6) 0.144(8) Uani 0.50 1 d PU E 2
O4S O 0.587(4) 0.459(6) 0.4794(11) 0.137(9) Uani 0.25 1 d PU F 1
O5S O 0.269(4) 0.793(6) 0.4714(10) 0.116(10) Uani 0.25 1 d PU . .


_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 C8 1.339(10) . ?
O1 C7 1.470(10) . ?
O2 C8 1.197(10) . ?
O3 C17 1.245(10) . ?
O4 C21 1.213(10) . ?
O5 C25 1.233(10) . ?
O6 C29 1.259(12) . ?
O7 C33 1.264(12) . ?
O8 C39 1.228(11) . ?
O9 C43 1.232(13) . ?
O10 C47 1.230(13) . ?
O11 C51 1.219(13) . ?
O12 C55 1.157(15) . ?
O13 C57 1.31(3) . ?
N1 C8 1.370(10) . ?
N1 C9 1.435(11) . ?
N1 H1N 0.8800 . ?
N2 C17 1.340(10) . ?
N2 C18 1.457(11) . ?
N2 H2N 0.8800 . ?
N3 C21 1.346(11) . ?
N3 C22 1.480(11) . ?
N3 H3N 0.8800 . ?
N4 C25 1.348(12) . ?
N4 C26 1.425(13) . ?
N4 H4N 0.8800 . ?
N5 C29 1.311(15) . ?
N5 C30 1.458(14) . ?
N5 H5N 0.8800 . ?
N6 C33 1.332(13) . ?
N6 C34 1.429(11) . ?
N6 H6N 0.8800 . ?
N7 C39 1.344(12) . ?
N7 C40 1.406(13) . ?
N7 H7N 0.8800 . ?
N8 C43 1.345(15) . ?
N8 C44 1.482(15) . ?
N8 H8N 0.8800 . ?
N9 C47 1.355(16) . ?
N9 C48 1.441(15) . ?
N9 H9N 0.8800 . ?
N10 C51 1.313(15) . ?
N10 C52 1.446(15) . ?
N10 H10N 0.8800 . ?
N11 C55 1.394(15) . ?
N11 C56 1.439(17) . ?
N11 H11N 0.8800 . ?
N12 C57 1.34(2) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C1 C2 1.3572 . ?
C1 C6 1.419(11) . ?
C1 C7 1.490(10) . ?
C2 C3 1.398(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(13) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C17 1.460(12) . ?
C9 C10 1.568(11) . ?
C9 H9 1.0000 . ?
C10 C11 1.462(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.417(12) . ?
C11 C12 1.426(12) . ?
C12 C13 1.369(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C21 1.515(12) . ?
C18 C19 1.533(13) . ?
C18 C20 1.549(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C24 1.494(15) . ?
C22 C23 1.508(15) . ?
C22 C25 1.536(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C28 1.491(13) . ?
C26 C29 1.533(13) . ?
C26 C27 1.563(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C32 1.43(2) . ?
C30 C33 1.489(15) . ?
C30 C31 1.56(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.505(13) . ?
C34 C38 1.536(13) . ?
C34 C39 1.560(13) . ?
C35 C36 1.528(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.547(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.543(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.500(13) . ?
C40 C42 1.553(14) . ?
C40 C43 1.553(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C46 1.44(2) . ?
C44 C47 1.493(17) . ?
C44 C45 1.60(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C49 1.517(17) . ?
C48 C51 1.554(17) . ?
C48 C50 1.567(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C53 1.511(18) . ?
C52 C55 1.538(18) . ?
C52 C54 1.542(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.46(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O14 C64 1.29(2) . ?
O14 C65 1.44(2) . ?
O15 C65 1.25(2) . ?
O16 C74 1.243(19) . ?
O17 C78 1.230(15) . ?
O18 C82 1.239(15) . ?
O19 C86 1.214(14) . ?
O20 C90 1.213(12) . ?
O21 C96 1.224(11) . ?
O22 C100 1.211(12) . ?
O23 C104 1.214(11) . ?
O24 C108 1.218(9) . ?
O25 C112 1.183(10) . ?
O26 C114 1.232(9) . ?
N13 C65 1.20(3) . ?
N13 C66 1.50(3) . ?
N13 H13N 0.8800 . ?
N14 C74 1.32(2) . ?
N14 C75 1.461(18) . ?
N14 H14N 0.8800 . ?
N15 C78 1.310(18) . ?
N15 C79 1.450(18) . ?
N15 H15N 0.8800 . ?
N16 C82 1.337(19) . ?
N16 C83 1.468(17) . ?
N16 H16N 0.8800 . ?
N17 C86 1.363(16) . ?
N17 C87 1.457(14) . ?
N17 H17N 0.8800 . ?
N18 C90 1.323(15) . ?
N18 C91 1.478(13) . ?
N18 H18N 0.8800 . ?
N19 C96 1.316(13) . ?
N19 C97 1.486(12) . ?
N19 H19N 0.8800 . ?
N20 C100 1.313(14) . ?
N20 C11B 1.45(2) . ?
N20 C101 1.56(2) . ?
N20 H20N 0.8800 . ?
N21 C104 1.311(12) . ?
N21 C105 1.484(12) . ?
N21 H21N 0.8800 . ?
N22 C108 1.344(10) . ?
N22 C109 1.486(11) . ?
N22 H22N 0.8800 . ?
N23 C112 1.355(11) . ?
N23 C113 1.458(10) . ?
N23 H23N 0.8800 . ?
N24 C114 1.298(11) . ?
N24 H24D 0.8800 . ?
N24 H24E 0.8800 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 C64 1.521(12) . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C58B C59B 1.3900 . ?
C58B C63B 1.3900 . ?
C58B C64 1.522(13) . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B H63B 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.40(3) . ?
C66 C74 1.57(2) . ?
C66 H66 1.0000 . ?
C67 C68 1.528(12) . ?
C67 C68B 1.533(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C68B C69B 1.3900 . ?
C68B C73B 1.3900 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B H73B 0.9500 . ?
C75 C77 1.51(2) . ?
C75 C76 1.51(2) . ?
C75 C78 1.52(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 C82 1.46(2) . ?
C79 C80 1.54(2) . ?
C79 C81 1.61(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 C85 1.50(2) . ?
C83 C86 1.516(15) . ?
C83 C84 1.559(17) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C89 1.496(17) . ?
C87 C90 1.495(16) . ?
C87 C88 1.525(17) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C95 1.511(15) . ?
C91 C96 1.523(14) . ?
C91 C92 1.566(15) . ?
C92 C93 1.510(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.501(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.537(17) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C97 C98 1.506(12) . ?
C97 C100 1.533(13) . ?
C97 C99 1.546(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 C103 1.47(3) . ?
C101 C104 1.550(19) . ?
C101 C102 1.55(3) . ?
C102 H10X 0.9800 . ?
C102 H10Y 0.9800 . ?
C102 H10Z 0.9800 . ?
C103 H10U 0.9800 . ?
C103 H10V 0.9800 . ?
C103 H10W 0.9800 . ?
C11B C13B 1.48(3) . ?
C11B C12B 1.63(3) . ?
C11B C104 1.70(2) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C105 C107 1.507(13) . ?
C105 C108 1.519(12) . ?
C105 C106 1.524(12) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C109 C110 1.508(12) . ?
C109 C112 1.529(12) . ?
C109 C111 1.531(12) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C113 C114 1.539(12) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
O2S O5S 1.21(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 113.9(6) . . ?
C8 N1 C9 119.1(7) . . ?
C8 N1 H1N 120.5 . . ?
C9 N1 H1N 120.5 . . ?
C17 N2 C18 122.5(7) . . ?
C17 N2 H2N 118.7 . . ?
C18 N2 H2N 118.7 . . ?
C21 N3 C22 122.2(8) . . ?
C21 N3 H3N 118.9 . . ?
C22 N3 H3N 118.9 . . ?
C25 N4 C26 123.5(8) . . ?
C25 N4 H4N 118.3 . . ?
C26 N4 H4N 118.3 . . ?
C29 N5 C30 125.6(10) . . ?
C29 N5 H5N 117.2 . . ?
C30 N5 H5N 117.2 . . ?
C33 N6 C34 124.6(8) . . ?
C33 N6 H6N 117.7 . . ?
C34 N6 H6N 117.7 . . ?
C39 N7 C40 122.8(8) . . ?
C39 N7 H7N 118.6 . . ?
C40 N7 H7N 118.6 . . ?
C43 N8 C44 123.4(10) . . ?
C43 N8 H8N 118.3 . . ?
C44 N8 H8N 118.3 . . ?
C47 N9 C48 123.5(10) . . ?
C47 N9 H9N 118.2 . . ?
C48 N9 H9N 118.2 . . ?
C51 N10 C52 124.4(10) . . ?
C51 N10 H10N 117.8 . . ?
C52 N10 H10N 117.8 . . ?
C55 N11 C56 121.5(10) . . ?
C55 N11 H11N 119.3 . . ?
C56 N11 H11N 119.3 . . ?
C57 N12 H12A 120.0 . . ?
C57 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 C7 120.8(4) . . ?
C6 C1 C7 118.5(6) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 117.7(8) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
O1 C7 C1 112.0(7) . . ?
O1 C7 H7A 109.2 . . ?
C1 C7 H7A 109.2 . . ?
O1 C7 H7B 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 O1 124.4(7) . . ?
O2 C8 N1 127.0(8) . . ?
O1 C8 N1 108.6(7) . . ?
N1 C9 C17 114.7(7) . . ?
N1 C9 C10 112.1(7) . . ?
C17 C9 C10 110.9(7) . . ?
N1 C9 H9 106.1 . . ?
C17 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
C11 C10 C9 112.1(7) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 115.6(8) . . ?
C16 C11 C10 121.8(8) . . ?
C12 C11 C10 122.5(8) . . ?
C13 C12 C11 121.5(8) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 122.0(8) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
O3 C17 N2 121.2(8) . . ?
O3 C17 C9 120.5(7) . . ?
N2 C17 C9 118.3(7) . . ?
N2 C18 C21 112.6(7) . . ?
N2 C18 C19 109.6(7) . . ?
C21 C18 C19 110.7(8) . . ?
N2 C18 C20 107.4(8) . . ?
C21 C18 C20 106.3(7) . . ?
C19 C18 C20 110.0(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 121.9(8) . . ?
O4 C21 C18 120.2(8) . . ?
N3 C21 C18 117.8(8) . . ?
N3 C22 C24 109.6(8) . . ?
N3 C22 C23 105.4(8) . . ?
C24 C22 C23 112.1(10) . . ?
N3 C22 C25 110.7(8) . . ?
C24 C22 C25 111.5(9) . . ?
C23 C22 C25 107.4(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 121.9(9) . . ?
O5 C25 C22 120.0(9) . . ?
N4 C25 C22 118.2(8) . . ?
N4 C26 C28 112.5(8) . . ?
N4 C26 C29 111.1(9) . . ?
C28 C26 C29 113.0(8) . . ?
N4 C26 C27 107.6(7) . . ?
C28 C26 C27 106.6(9) . . ?
C29 C26 C27 105.6(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N5 122.9(9) . . ?
O6 C29 C26 118.3(9) . . ?
N5 C29 C26 118.7(9) . . ?
C32 C30 N5 112.7(13) . . ?
C32 C30 C33 109.7(11) . . ?
N5 C30 C33 112.7(8) . . ?
C32 C30 C31 108.8(13) . . ?
N5 C30 C31 108.1(11) . . ?
C33 C30 C31 104.3(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 N6 119.5(9) . . ?
O7 C33 C30 121.6(9) . . ?
N6 C33 C30 118.8(9) . . ?
N6 C34 C35 111.1(8) . . ?
N6 C34 C38 110.9(7) . . ?
C35 C34 C38 101.6(8) . . ?
N6 C34 C39 112.4(8) . . ?
C35 C34 C39 108.5(7) . . ?
C38 C34 C39 111.8(7) . . ?
C34 C35 C36 106.1(7) . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 105.7(8) . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 104.4(8) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C34 C38 C37 102.9(8) . . ?
C34 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C34 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
O8 C39 N7 123.8(8) . . ?
O8 C39 C34 120.6(8) . . ?
N7 C39 C34 115.6(8) . . ?
N7 C40 C41 112.2(8) . . ?
N7 C40 C42 107.5(8) . . ?
C41 C40 C42 109.5(9) . . ?
N7 C40 C43 112.8(9) . . ?
C41 C40 C43 109.4(8) . . ?
C42 C40 C43 105.2(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 N8 125.6(10) . . ?
O9 C43 C40 118.5(10) . . ?
N8 C43 C40 115.8(9) . . ?
C46 C44 N8 109.5(13) . . ?
C46 C44 C47 108.2(12) . . ?
N8 C44 C47 112.7(10) . . ?
C46 C44 C45 111.3(12) . . ?
N8 C44 C45 108.6(11) . . ?
C47 C44 C45 106.4(13) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 N9 120.2(12) . . ?
O10 C47 C44 123.6(11) . . ?
N9 C47 C44 115.3(11) . . ?
N9 C48 C49 112.1(10) . . ?
N9 C48 C51 111.5(11) . . ?
C49 C48 C51 105.4(10) . . ?
N9 C48 C50 111.0(10) . . ?
C49 C48 C50 108.6(11) . . ?
C51 C48 C50 108.0(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O11 C51 N10 122.8(11) . . ?
O11 C51 C48 119.8(11) . . ?
N10 C51 C48 117.3(10) . . ?
N10 C52 C53 107.9(10) . . ?
N10 C52 C55 112.3(10) . . ?
C53 C52 C55 108.4(10) . . ?
N10 C52 C54 109.7(9) . . ?
C53 C52 C54 111.5(11) . . ?
C55 C52 C54 107.1(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O12 C55 N11 124.3(12) . . ?
O12 C55 C52 122.6(13) . . ?
N11 C55 C52 112.5(10) . . ?
N11 C56 C57 117.7(17) . . ?
N11 C56 H56A 107.9 . . ?
C57 C56 H56A 107.9 . . ?
N11 C56 H56B 107.9 . . ?
C57 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
O13 C57 N12 121.7(19) . . ?
O13 C57 C56 119.1(19) . . ?
N12 C57 C56 115.2(19) . . ?
C64 O14 C65 116.0(19) . . ?
C65 N13 C66 113.9(19) . . ?
C65 N13 H13N 123.0 . . ?
C66 N13 H13N 123.0 . . ?
C74 N14 C75 121.2(14) . . ?
C74 N14 H14N 119.4 . . ?
C75 N14 H14N 119.4 . . ?
C78 N15 C79 120.1(12) . . ?
C78 N15 H15N 120.0 . . ?
C79 N15 H15N 120.0 . . ?
C82 N16 C83 122.7(11) . . ?
C82 N16 H16N 118.6 . . ?
C83 N16 H16N 118.6 . . ?
C86 N17 C87 125.1(10) . . ?
C86 N17 H17N 117.5 . . ?
C87 N17 H17N 117.5 . . ?
C90 N18 C91 121.1(8) . . ?
C90 N18 H18N 119.5 . . ?
C91 N18 H18N 119.5 . . ?
C96 N19 C97 123.3(8) . . ?
C96 N19 H19N 118.3 . . ?
C97 N19 H19N 118.3 . . ?
C100 N20 C11B 104.7(12) . . ?
C100 N20 C101 130.7(10) . . ?
C11B N20 C101 34.9(10) . . ?
C100 N20 H20N 114.7 . . ?
C11B N20 H20N 132.8 . . ?
C101 N20 H20N 114.7 . . ?
C104 N21 C105 120.1(8) . . ?
C104 N21 H21N 120.0 . . ?
C105 N21 H21N 120.0 . . ?
C108 N22 C109 122.4(7) . . ?
C108 N22 H22N 118.8 . . ?
C109 N22 H22N 118.8 . . ?
C112 N23 C113 119.9(7) . . ?
C112 N23 H23N 120.1 . . ?
C113 N23 H23N 120.1 . . ?
C114 N24 H24D 120.0 . . ?
C114 N24 H24E 120.0 . . ?
H24D N24 H24E 120.0 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C64 119.2(7) . . ?
C63 C58 C64 120.7(7) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C59B C58B C63B 120.0 . . ?
C59B C58B C64 120.3(8) . . ?
C63B C58B C64 119.7(8) . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C61B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B C58B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C58B C63B H63B 120.0 . . ?
O14 C64 C58 115.2(14) . . ?
O14 C64 C58B 134(2) . . ?
C58 C64 C58B 25.5(10) . . ?
O14 C64 H64A 108.5 . . ?
C58 C64 H64A 108.5 . . ?
C58B C64 H64A 84.6 . . ?
O14 C64 H64B 108.5 . . ?
C58 C64 H64B 108.5 . . ?
C58B C64 H64B 108.7 . . ?
H64A C64 H64B 107.5 . . ?
N13 C65 O15 135(2) . . ?
N13 C65 O14 109(2) . . ?
O15 C65 O14 115(2) . . ?
C67 C66 N13 106.9(16) . . ?
C67 C66 C74 113.4(17) . . ?
N13 C66 C74 110.0(16) . . ?
C67 C66 H66 108.8 . . ?
N13 C66 H66 108.8 . . ?
C74 C66 H66 108.8 . . ?
C66 C67 C68 121.4(19) . . ?
C66 C67 C68B 123.8(15) . . ?
C68 C67 C68B 19.4(13) . . ?
C66 C67 H67A 107.0 . . ?
C68 C67 H67A 107.0 . . ?
C68B C67 H67A 88.7 . . ?
C66 C67 H67B 107.0 . . ?
C68 C67 H67B 107.0 . . ?
C68B C67 H67B 119.7 . . ?
H67A C67 H67B 106.7 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 121.6(8) . . ?
C73 C68 C67 118.3(8) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
C69B C68B C73B 120.0 . . ?
C69B C68B C67 118.5(8) . . ?
C73B C68B C67 119.5(8) . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B C68B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C68B C73B H73B 120.0 . . ?
O16 C74 N14 125.2(16) . . ?
O16 C74 C66 117.5(16) . . ?
N14 C74 C66 117.1(16) . . ?
N14 C75 C77 111.7(14) . . ?
N14 C75 C76 107.4(13) . . ?
C77 C75 C76 105.6(15) . . ?
N14 C75 C78 110.1(13) . . ?
C77 C75 C78 111.9(13) . . ?
C76 C75 C78 109.9(15) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O17 C78 N15 123.5(14) . . ?
O17 C78 C75 117.6(14) . . ?
N15 C78 C75 118.9(13) . . ?
N15 C79 C82 115.2(14) . . ?
N15 C79 C80 104.8(12) . . ?
C82 C79 C80 108.4(13) . . ?
N15 C79 C81 109.7(13) . . ?
C82 C79 C81 109.8(12) . . ?
C80 C79 C81 108.6(16) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O18 C82 N16 123.4(13) . . ?
O18 C82 C79 121.4(16) . . ?
N16 C82 C79 115.1(13) . . ?
N16 C83 C85 107.2(10) . . ?
N16 C83 C86 111.9(11) . . ?
C85 C83 C86 107.6(11) . . ?
N16 C83 C84 111.3(11) . . ?
C85 C83 C84 112.5(12) . . ?
C86 C83 C84 106.4(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O19 C86 N17 121.5(10) . . ?
O19 C86 C83 121.1(12) . . ?
N17 C86 C83 117.3(10) . . ?
N17 C87 C89 107.4(11) . . ?
N17 C87 C90 111.7(10) . . ?
C89 C87 C90 110.1(11) . . ?
N17 C87 C88 106.7(10) . . ?
C89 C87 C88 112.7(14) . . ?
C90 C87 C88 108.2(11) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O20 C90 N18 123.5(10) . . ?
O20 C90 C87 120.7(10) . . ?
N18 C90 C87 115.6(10) . . ?
N18 C91 C95 110.7(8) . . ?
N18 C91 C96 110.3(9) . . ?
C95 C91 C96 115.4(8) . . ?
N18 C91 C92 107.3(8) . . ?
C95 C91 C92 101.7(9) . . ?
C96 C91 C92 110.9(8) . . ?
C93 C92 C91 104.8(9) . . ?
C93 C92 H92A 110.8 . . ?
C91 C92 H92A 110.8 . . ?
C93 C92 H92B 110.8 . . ?
C91 C92 H92B 110.8 . . ?
H92A C92 H92B 108.9 . . ?
C94 C93 C92 107.7(10) . . ?
C94 C93 H93A 110.2 . . ?
C92 C93 H93A 110.2 . . ?
C94 C93 H93B 110.2 . . ?
C92 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
C93 C94 C95 105.4(9) . . ?
C93 C94 H94A 110.7 . . ?
C95 C94 H94A 110.7 . . ?
C93 C94 H94B 110.7 . . ?
C95 C94 H94B 110.7 . . ?
H94A C94 H94B 108.8 . . ?
C91 C95 C94 103.6(9) . . ?
C91 C95 H95A 111.0 . . ?
C94 C95 H95A 111.0 . . ?
C91 C95 H95B 111.0 . . ?
C94 C95 H95B 111.0 . . ?
H95A C95 H95B 109.0 . . ?
O21 C96 N19 123.7(9) . . ?
O21 C96 C91 118.5(9) . . ?
N19 C96 C91 117.8(8) . . ?
N19 C97 C98 110.3(7) . . ?
N19 C97 C100 109.9(8) . . ?
C98 C97 C100 109.9(8) . . ?
N19 C97 C99 105.8(8) . . ?
C98 C97 C99 111.3(9) . . ?
C100 C97 C99 109.6(8) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O22 C100 N20 122.6(9) . . ?
O22 C100 C97 119.6(9) . . ?
N20 C100 C97 117.8(9) . . ?
C103 C101 C104 104.8(14) . . ?
C103 C101 C102 114.9(15) . . ?
C104 C101 C102 111.6(15) . . ?
C103 C101 N20 104.4(15) . . ?
C104 C101 N20 106.9(12) . . ?
C102 C101 N20 113.5(14) . . ?
N20 C11B C13B 128.4(19) . . ?
N20 C11B C12B 94.1(15) . . ?
C13B C11B C12B 104.3(16) . . ?
N20 C11B C104 105.1(14) . . ?
C13B C11B C104 119.0(17) . . ?
C12B C11B C104 98.0(15) . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12C C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
O23 C104 N21 124.2(8) . . ?
O23 C104 C101 123.0(10) . . ?
N21 C104 C101 111.5(10) . . ?
O23 C104 C11B 112.2(11) . . ?
N21 C104 C11B 120.6(10) . . ?
C101 C104 C11B 32.1(9) . . ?
N21 C105 C107 111.2(7) . . ?
N21 C105 C108 110.1(7) . . ?
C107 C105 C108 111.6(7) . . ?
N21 C105 C106 105.0(7) . . ?
C107 C105 C106 111.8(8) . . ?
C108 C105 C106 106.9(6) . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
O24 C108 N22 122.4(7) . . ?
O24 C108 C105 119.6(7) . . ?
N22 C108 C105 118.0(7) . . ?
N22 C109 C110 111.1(6) . . ?
N22 C109 C112 110.4(6) . . ?
C110 C109 C112 110.1(7) . . ?
N22 C109 C111 107.5(7) . . ?
C110 C109 C111 109.2(7) . . ?
C112 C109 C111 108.6(7) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O25 C112 N23 121.6(8) . . ?
O25 C112 C109 122.5(8) . . ?
N23 C112 C109 115.6(7) . . ?
N23 C113 C114 113.1(7) . . ?
N23 C113 H11G 109.0 . . ?
C114 C113 H11G 109.0 . . ?
N23 C113 H11H 109.0 . . ?
C114 C113 H11H 109.0 . . ?
H11G C113 H11H 107.8 . . ?
O26 C114 N24 122.6(8) . . ?
O26 C114 C113 118.0(7) . . ?
N24 C114 C113 119.4(7) . . ?

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
C6 C1 C2 C3 1.8(6) . . . . ?
C7 C1 C2 C3 176.7(8) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C7 C1 C6 C5 -176.2(7) . . . . ?
C8 O1 C7 C1 78.3(9) . . . . ?
C2 C1 C7 O1 -113.2(6) . . . . ?
C6 C1 C7 O1 61.8(9) . . . . ?
C7 O1 C8 O2 7.6(11) . . . . ?
C7 O1 C8 N1 -172.0(6) . . . . ?
C9 N1 C8 O2 -5.7(12) . . . . ?
C9 N1 C8 O1 173.8(7) . . . . ?
C8 N1 C9 C17 61.6(9) . . . . ?
C8 N1 C9 C10 -66.1(9) . . . . ?
N1 C9 C10 C11 -52.4(9) . . . . ?
C17 C9 C10 C11 177.9(7) . . . . ?
C9 C10 C11 C16 104.4(9) . . . . ?
C9 C10 C11 C12 -79.8(10) . . . . ?
C16 C11 C12 C13 -1.0(12) . . . . ?
C10 C11 C12 C13 -177.1(8) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C14 C15 C16 C11 -2.2(13) . . . . ?
C12 C11 C16 C15 2.0(12) . . . . ?
C10 C11 C16 C15 178.0(8) . . . . ?
C18 N2 C17 O3 3.8(11) . . . . ?
C18 N2 C17 C9 -175.8(7) . . . . ?
N1 C9 C17 O3 -158.9(7) . . . . ?
C10 C9 C17 O3 -30.6(10) . . . . ?
N1 C9 C17 N2 20.7(10) . . . . ?
C10 C9 C17 N2 149.0(7) . . . . ?
C17 N2 C18 C21 52.5(10) . . . . ?
C17 N2 C18 C19 -71.2(9) . . . . ?
C17 N2 C18 C20 169.2(7) . . . . ?
C22 N3 C21 O4 -1.0(13) . . . . ?
C22 N3 C21 C18 -179.6(8) . . . . ?
N2 C18 C21 O4 -153.4(8) . . . . ?
C19 C18 C21 O4 -30.3(11) . . . . ?
C20 C18 C21 O4 89.2(10) . . . . ?
N2 C18 C21 N3 25.2(11) . . . . ?
C19 C18 C21 N3 148.3(8) . . . . ?
C20 C18 C21 N3 -92.2(9) . . . . ?
C21 N3 C22 C24 -69.0(12) . . . . ?
C21 N3 C22 C23 170.2(8) . . . . ?
C21 N3 C22 C25 54.4(11) . . . . ?
C26 N4 C25 O5 -4.6(13) . . . . ?
C26 N4 C25 C22 177.0(8) . . . . ?
N3 C22 C25 O5 -148.4(8) . . . . ?
C24 C22 C25 O5 -26.1(12) . . . . ?
C23 C22 C25 O5 97.0(10) . . . . ?
N3 C22 C25 N4 30.0(11) . . . . ?
C24 C22 C25 N4 152.3(8) . . . . ?
C23 C22 C25 N4 -84.5(10) . . . . ?
C25 N4 C26 C28 -65.7(12) . . . . ?
C25 N4 C26 C29 62.1(10) . . . . ?
C25 N4 C26 C27 177.2(8) . . . . ?
C30 N5 C29 O6 6.2(17) . . . . ?
C30 N5 C29 C26 -170.3(11) . . . . ?
N4 C26 C29 O6 -159.3(8) . . . . ?
C28 C26 C29 O6 -31.8(13) . . . . ?
C27 C26 C29 O6 84.4(10) . . . . ?
N4 C26 C29 N5 17.4(12) . . . . ?
C28 C26 C29 N5 144.9(10) . . . . ?
C27 C26 C29 N5 -99.0(11) . . . . ?
C29 N5 C30 C32 -77.7(15) . . . . ?
C29 N5 C30 C33 47.2(19) . . . . ?
C29 N5 C30 C31 162.0(12) . . . . ?
C34 N6 C33 O7 0.4(17) . . . . ?
C34 N6 C33 C30 178.8(11) . . . . ?
C32 C30 C33 O7 -28.1(19) . . . . ?
N5 C30 C33 O7 -154.6(12) . . . . ?
C31 C30 C33 O7 88.4(16) . . . . ?
C32 C30 C33 N6 153.6(14) . . . . ?
N5 C30 C33 N6 27.1(19) . . . . ?
C31 C30 C33 N6 -89.9(13) . . . . ?
C33 N6 C34 C35 175.6(10) . . . . ?
C33 N6 C34 C38 -72.2(13) . . . . ?
C33 N6 C34 C39 53.8(12) . . . . ?
N6 C34 C35 C36 79.7(9) . . . . ?
C38 C34 C35 C36 -38.4(9) . . . . ?
C39 C34 C35 C36 -156.3(8) . . . . ?
C34 C35 C36 C37 18.0(10) . . . . ?
C35 C36 C37 C38 9.5(11) . . . . ?
N6 C34 C38 C37 -74.2(10) . . . . ?
C35 C34 C38 C37 43.9(9) . . . . ?
C39 C34 C38 C37 159.5(8) . . . . ?
C36 C37 C38 C34 -32.8(10) . . . . ?
C40 N7 C39 O8 0.9(13) . . . . ?
C40 N7 C39 C34 -178.3(7) . . . . ?
N6 C34 C39 O8 -150.9(8) . . . . ?
C35 C34 C39 O8 85.9(10) . . . . ?
C38 C34 C39 O8 -25.4(11) . . . . ?
N6 C34 C39 N7 28.3(10) . . . . ?
C35 C34 C39 N7 -94.9(9) . . . . ?
C38 C34 C39 N7 153.8(8) . . . . ?
C39 N7 C40 C41 -66.8(11) . . . . ?
C39 N7 C40 C42 172.9(8) . . . . ?
C39 N7 C40 C43 57.3(11) . . . . ?
C44 N8 C43 O9 8.7(17) . . . . ?
C44 N8 C43 C40 -167.8(10) . . . . ?
N7 C40 C43 O9 -159.5(9) . . . . ?
C41 C40 C43 O9 -33.9(12) . . . . ?
C42 C40 C43 O9 83.5(11) . . . . ?
N7 C40 C43 N8 17.2(12) . . . . ?
C41 C40 C43 N8 142.8(9) . . . . ?
C42 C40 C43 N8 -99.7(11) . . . . ?
C43 N8 C44 C46 -82.5(14) . . . . ?
C43 N8 C44 C47 38.0(18) . . . . ?
C43 N8 C44 C45 155.7(11) . . . . ?
C48 N9 C47 O10 5.7(19) . . . . ?
C48 N9 C47 C44 175.3(11) . . . . ?
C46 C44 C47 O10 -28(2) . . . . ?
N8 C44 C47 O10 -149.4(13) . . . . ?
C45 C44 C47 O10 91.6(17) . . . . ?
C46 C44 C47 N9 162.6(13) . . . . ?
N8 C44 C47 N9 41.4(18) . . . . ?
C45 C44 C47 N9 -77.6(14) . . . . ?
C47 N9 C48 C49 165.5(11) . . . . ?
C47 N9 C48 C51 47.5(15) . . . . ?
C47 N9 C48 C50 -72.9(15) . . . . ?
C52 N10 C51 O11 0(2) . . . . ?
C52 N10 C51 C48 178.4(11) . . . . ?
N9 C48 C51 O11 -145.0(12) . . . . ?
C49 C48 C51 O11 93.0(14) . . . . ?
C50 C48 C51 O11 -22.9(17) . . . . ?
N9 C48 C51 N10 36.2(15) . . . . ?
C49 C48 C51 N10 -85.7(13) . . . . ?
C50 C48 C51 N10 158.4(12) . . . . ?
C51 N10 C52 C53 -65.7(15) . . . . ?
C51 N10 C52 C55 53.8(16) . . . . ?
C51 N10 C52 C54 172.7(11) . . . . ?
C56 N11 C55 O12 10(2) . . . . ?
C56 N11 C55 C52 -178.7(12) . . . . ?
N10 C52 C55 O12 -150.8(13) . . . . ?
C53 C52 C55 O12 -31.6(18) . . . . ?
C54 C52 C55 O12 88.8(16) . . . . ?
N10 C52 C55 N11 37.9(14) . . . . ?
C53 C52 C55 N11 157.1(10) . . . . ?
C54 C52 C55 N11 -82.5(12) . . . . ?
C55 N11 C56 C57 76(2) . . . . ?
N11 C56 C57 O13 18(3) . . . . ?
N11 C56 C57 N12 176.2(15) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C64 C58 C59 C60 -179(2) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C64 C58 C63 C62 179(2) . . . . ?
C63B C58B C59B C60B 0.0 . . . . ?
C64 C58B C59B C60B -179(5) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C58B 0.0 . . . . ?
C59B C58B C63B C62B 0.0 . . . . ?
C64 C58B C63B C62B 179(5) . . . . ?
C65 O14 C64 C58 87(2) . . . . ?
C65 O14 C64 C58B 66(4) . . . . ?
C59 C58 C64 O14 -153.6(15) . . . . ?
C63 C58 C64 O14 28(3) . . . . ?
C59 C58 C64 C58B -10(6) . . . . ?
C63 C58 C64 C58B 171(7) . . . . ?
C59B C58B C64 O14 -138(3) . . . . ?
C63B C58B C64 O14 43(5) . . . . ?
C59B C58B C64 C58 173(9) . . . . ?
C63B C58B C64 C58 -6(5) . . . . ?
C66 N13 C65 O15 17(3) . . . . ?
C66 N13 C65 O14 -178.0(13) . . . . ?
C64 O14 C65 N13 -171.9(16) . . . . ?
C64 O14 C65 O15 -4(2) . . . . ?
C65 N13 C66 C67 166.2(17) . . . . ?
C65 N13 C66 C74 -70(2) . . . . ?
N13 C66 C67 C68 -66(2) . . . . ?
C74 C66 C67 C68 172.7(17) . . . . ?
N13 C66 C67 C68B -89(2) . . . . ?
C74 C66 C67 C68B 149.8(18) . . . . ?
C66 C67 C68 C69 47(3) . . . . ?
C68B C67 C68 C69 150(6) . . . . ?
C66 C67 C68 C73 -128.7(19) . . . . ?
C68B C67 C68 C73 -26(3) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C70 -176(3) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C67 C68 C73 C72 176(3) . . . . ?
C66 C67 C68B C69B 148.3(16) . . . . ?
C68 C67 C68B C69B 59(4) . . . . ?
C66 C67 C68B C73B -16(3) . . . . ?
C68 C67 C68B C73B -105(5) . . . . ?
C73B C68B C69B C70B 0.0 . . . . ?
C67 C68B C69B C70B -164(2) . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C73B 0.0 . . . . ?
C71B C72B C73B C68B 0.0 . . . . ?
C69B C68B C73B C72B 0.0 . . . . ?
C67 C68B C73B C72B 164(2) . . . . ?
C75 N14 C74 O16 4(3) . . . . ?
C75 N14 C74 C66 179.3(16) . . . . ?
C67 C66 C74 O16 -89(2) . . . . ?
N13 C66 C74 O16 151.2(19) . . . . ?
C67 C66 C74 N14 95(2) . . . . ?
N13 C66 C74 N14 -24(3) . . . . ?
C74 N14 C75 C77 66(2) . . . . ?
C74 N14 C75 C76 -178.3(18) . . . . ?
C74 N14 C75 C78 -59(2) . . . . ?
C79 N15 C78 O17 -4(3) . . . . ?
C79 N15 C78 C75 178.2(14) . . . . ?
N14 C75 C78 O17 159.3(14) . . . . ?
C77 C75 C78 O17 34(2) . . . . ?
C76 C75 C78 O17 -82.5(19) . . . . ?
N14 C75 C78 N15 -22(2) . . . . ?
C77 C75 C78 N15 -147.3(16) . . . . ?
C76 C75 C78 N15 95.7(18) . . . . ?
C78 N15 C79 C82 -51(2) . . . . ?
C78 N15 C79 C80 -170.0(16) . . . . ?
C78 N15 C79 C81 73.6(19) . . . . ?
C83 N16 C82 O18 -3.7(19) . . . . ?
C83 N16 C82 C79 -179.1(10) . . . . ?
N15 C79 C82 O18 153.4(13) . . . . ?
C80 C79 C82 O18 -89.5(17) . . . . ?
C81 C79 C82 O18 29.0(18) . . . . ?
N15 C79 C82 N16 -31.0(18) . . . . ?
C80 C79 C82 N16 86.0(16) . . . . ?
C81 C79 C82 N16 -155.5(13) . . . . ?
C82 N16 C83 C85 -170.3(11) . . . . ?
C82 N16 C83 C86 -52.6(15) . . . . ?
C82 N16 C83 C84 66.4(14) . . . . ?
C87 N17 C86 O19 -8(2) . . . . ?
C87 N17 C86 C83 175.0(12) . . . . ?
N16 C83 C86 O19 159.1(12) . . . . ?
C85 C83 C86 O19 -83.5(14) . . . . ?
C84 C83 C86 O19 37.3(18) . . . . ?
N16 C83 C86 N17 -24.1(17) . . . . ?
C85 C83 C86 N17 93.3(14) . . . . ?
C84 C83 C86 N17 -145.9(13) . . . . ?
C86 N17 C87 C89 76.4(15) . . . . ?
C86 N17 C87 C90 -44.4(18) . . . . ?
C86 N17 C87 C88 -162.4(14) . . . . ?
C91 N18 C90 O20 0.6(19) . . . . ?
C91 N18 C90 C87 -174.2(10) . . . . ?
N17 C87 C90 O20 153.0(12) . . . . ?
C89 C87 C90 O20 33.7(18) . . . . ?
C88 C87 C90 O20 -89.8(16) . . . . ?
N17 C87 C90 N18 -32.1(17) . . . . ?
C89 C87 C90 N18 -151.3(13) . . . . ?
C88 C87 C90 N18 85.1(14) . . . . ?
C90 N18 C91 C95 73.6(14) . . . . ?
C90 N18 C91 C96 -55.4(13) . . . . ?
C90 N18 C91 C92 -176.2(10) . . . . ?
N18 C91 C92 C93 -82.3(11) . . . . ?
C95 C91 C92 C93 34.0(11) . . . . ?
C96 C91 C92 C93 157.2(9) . . . . ?
C91 C92 C93 C94 -14.1(13) . . . . ?
C92 C93 C94 C95 -11.2(14) . . . . ?
N18 C91 C95 C94 73.0(12) . . . . ?
C96 C91 C95 C94 -160.8(9) . . . . ?
C92 C91 C95 C94 -40.7(11) . . . . ?
C93 C94 C95 C91 33.0(13) . . . . ?
C97 N19 C96 O21 -2.6(13) . . . . ?
C97 N19 C96 C91 -179.6(7) . . . . ?
N18 C91 C96 O21 154.6(8) . . . . ?
C95 C91 C96 O21 28.2(13) . . . . ?
C92 C91 C96 O21 -86.7(11) . . . . ?
N18 C91 C96 N19 -28.2(11) . . . . ?
C95 C91 C96 N19 -154.6(9) . . . . ?
C92 C91 C96 N19 90.5(11) . . . . ?
C96 N19 C97 C98 65.5(11) . . . . ?
C96 N19 C97 C100 -55.8(10) . . . . ?
C96 N19 C97 C99 -174.0(8) . . . . ?
C11B N20 C100 O22 9.3(16) . . . . ?
C101 N20 C100 O22 -17.4(18) . . . . ?
C11B N20 C100 C97 -170.1(12) . . . . ?
C101 N20 C100 C97 163.3(12) . . . . ?
N19 C97 C100 O22 160.1(8) . . . . ?
C98 C97 C100 O22 38.6(12) . . . . ?
C99 C97 C100 O22 -84.0(11) . . . . ?
N19 C97 C100 N20 -20.5(11) . . . . ?
C98 C97 C100 N20 -142.0(9) . . . . ?
C99 C97 C100 N20 95.4(11) . . . . ?
C100 N20 C101 C103 86.3(16) . . . . ?
C11B N20 C101 C103 36.9(17) . . . . ?
C100 N20 C101 C104 -24(2) . . . . ?
C11B N20 C101 C104 -74(2) . . . . ?
C100 N20 C101 C102 -147.8(13) . . . . ?
C11B N20 C101 C102 163(3) . . . . ?
C100 N20 C11B C13B 66(2) . . . . ?
C101 N20 C11B C13B -151(3) . . . . ?
C100 N20 C11B C12B 177.5(12) . . . . ?
C101 N20 C11B C12B -39.1(16) . . . . ?
C100 N20 C11B C104 -83.1(14) . . . . ?
C101 N20 C11B C104 60.4(19) . . . . ?
C105 N21 C104 O23 0.9(15) . . . . ?
C105 N21 C104 C101 -166.1(11) . . . . ?
C105 N21 C104 C11B 159.5(12) . . . . ?
C103 C101 C104 O23 31(2) . . . . ?
C102 C101 C104 O23 -94.4(16) . . . . ?
N20 C101 C104 O23 141.0(11) . . . . ?
C103 C101 C104 N21 -162.3(12) . . . . ?
C102 C101 C104 N21 72.8(15) . . . . ?
N20 C101 C104 N21 -51.8(16) . . . . ?
C103 C101 C104 C11B -48.6(18) . . . . ?
C102 C101 C104 C11B -174(3) . . . . ?
N20 C101 C104 C11B 62(2) . . . . ?
N20 C11B C104 O23 172.4(11) . . . . ?
C13B C11B C104 O23 20(2) . . . . ?
C12B C11B C104 O23 -91.2(14) . . . . ?
N20 C11B C104 N21 11.3(19) . . . . ?
C13B C11B C104 N21 -141.0(15) . . . . ?
C12B C11B C104 N21 107.8(13) . . . . ?
N20 C11B C104 C101 -71(2) . . . . ?
C13B C11B C104 C101 137(3) . . . . ?
C12B C11B C104 C101 25.9(16) . . . . ?
C104 N21 C105 C107 71.3(11) . . . . ?
C104 N21 C105 C108 -52.9(10) . . . . ?
C104 N21 C105 C106 -167.7(8) . . . . ?
C109 N22 C108 O24 4.3(11) . . . . ?
C109 N22 C108 C105 -177.2(6) . . . . ?
N21 C105 C108 O24 144.6(7) . . . . ?
C107 C105 C108 O24 20.6(10) . . . . ?
C106 C105 C108 O24 -101.9(8) . . . . ?
N21 C105 C108 N22 -34.0(9) . . . . ?
C107 C105 C108 N22 -158.0(8) . . . . ?
C106 C105 C108 N22 79.6(9) . . . . ?
C108 N22 C109 C110 67.3(9) . . . . ?
C108 N22 C109 C112 -55.0(9) . . . . ?
C108 N22 C109 C111 -173.3(6) . . . . ?
C113 N23 C112 O25 -1.0(12) . . . . ?
C113 N23 C112 C109 -174.8(7) . . . . ?
N22 C109 C112 O25 152.5(8) . . . . ?
C110 C109 C112 O25 29.6(11) . . . . ?
C111 C109 C112 O25 -89.9(10) . . . . ?
N22 C109 C112 N23 -33.7(9) . . . . ?
C110 C109 C112 N23 -156.6(7) . . . . ?
C111 C109 C112 N23 83.9(9) . . . . ?
C112 N23 C113 C114 -87.6(10) . . . . ?
N23 C113 C114 O26 173.6(7) . . . . ?
N23 C113 C114 N24 -4.8(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O26 0.88 1.98 2.849(8) 168.6 2
N2 H2N O1S 0.88 2.14 3.009(10) 167.7 1_565
N3 H3N O2 0.88 2.18 3.050(10) 170.1 .
N4 H4N O3 0.88 2.11 2.974(9) 165.1 .
N5 H5N O4 0.88 2.10 2.941(13) 159.0 .
N6 H6N O5 0.88 2.13 3.007(10) 171.3 .
N7 H7N O6 0.88 2.14 3.012(10) 168.6 .
N8 H8N O7 0.88 1.99 2.840(13) 161.8 .
N9 H9N O8 0.88 2.13 3.007(12) 172.3 .
N10 H10N O9 0.88 2.12 2.956(12) 158.8 .
N11 H11N O10 0.88 2.15 2.876(11) 139.5 .
N12 H12A O2S 0.88 2.06 2.74(3) 133.8 .
N13 H13N O2S 0.88 2.77 3.19(3) 110.8 1_545
N14 H14N O2S 0.88 2.15 2.97(3) 154.8 1_545
N15 H15N O15 0.88 2.20 3.044(17) 160.3 .
N16 H16N O16 0.88 2.16 3.021(15) 164.9 .
N17 H17N O17 0.88 2.08 2.927(14) 162.4 .
N18 H18N O18 0.88 2.09 2.958(12) 170.5 .
N19 H19N O19 0.88 2.13 2.987(11) 165.1 .
N20 H20N O20 0.88 2.09 2.895(12) 151.1 .
N21 H21N O21 0.88 2.13 3.002(10) 174.0 .
N22 H22N O22 0.88 2.11 2.947(9) 159.2 .
N23 H23N O23 0.88 2.08 2.884(10) 151.3 .
N24 H24E O24 0.88 2.12 2.963(9) 159.9 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.095


####################################################################### 
# 
# 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_s3405m
_audit_block_doi                 10.5517/cc11yx96
_database_code_depnum_ccdc_archive 'CCDC 982058'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jo500714b 2014
_audit_update_record             
;
2014-01-17 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H46 N6 O7'
_chemical_formula_weight         638.76

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.357(2)
_cell_length_b                   16.271(3)
_cell_length_c                   18.895(4)
_cell_angle_alpha                80.846(4)
_cell_angle_beta                 87.004(4)
_cell_angle_gamma                89.866(4)
_cell_volume                     3442.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    983
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.13

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27363
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.40
_reflns_number_total             13809
_reflns_number_gt                8046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)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       ?
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13809
_refine_ls_number_parameters     1773
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.874
_refine_ls_shift/su_max          0.008
_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 -0.2936(3) 0.7508(2) 0.88115(19) 0.0432(9) Uani 1 1 d . . .
O2 O -0.1006(3) 0.7582(2) 0.90454(19) 0.0407(9) Uani 1 1 d . . .
O3 O 0.0297(3) 0.8109(2) 1.05292(19) 0.0426(9) Uani 1 1 d . . .
O4 O 0.1930(3) 0.9771(2) 0.9600(2) 0.0435(9) Uani 1 1 d . . .
O5 O 0.4012(3) 0.8430(3) 0.8887(3) 0.0681(13) Uani 1 1 d . . .
O6 O 0.5412(3) 0.7961(2) 1.0534(2) 0.0506(10) Uani 1 1 d . . .
O7 O 0.6621(3) 0.9299(2) 1.1238(2) 0.0560(11) Uani 1 1 d . . .
N1 N -0.2454(4) 0.7615(3) 0.9908(2) 0.0369(11) Uani 1 1 d D . .
H1N H -0.3228(19) 0.756(3) 0.998(3) 0.044 Uiso 1 1 d D . .
N2 N -0.0999(3) 0.8998(3) 0.9954(2) 0.0389(11) Uani 1 1 d D . .
H2N H -0.175(2) 0.911(3) 0.990(3) 0.047 Uiso 1 1 d D . .
N3 N 0.0945(4) 0.8896(3) 0.9017(3) 0.0388(11) Uani 1 1 d D . .
H3N H 0.026(3) 0.867(3) 0.896(3) 0.047 Uiso 1 1 d D . .
N4 N 0.2637(4) 0.7919(3) 0.9746(3) 0.0462(12) Uani 1 1 d D . .
H4N H 0.192(2) 0.789(3) 0.994(3) 0.055 Uiso 1 1 d D . .
N5 N 0.4014(4) 0.8937(3) 1.0441(3) 0.0423(12) Uani 1 1 d D . .
H5N H 0.332(3) 0.913(3) 1.031(3) 0.051 Uiso 1 1 d D . .
N6 N 0.4949(3) 0.8738(2) 1.1778(2) 0.0277(9) Uani 1 1 d D . .
H6L H 0.541(3) 0.856(3) 1.2087(19) 0.042 Uiso 1 1 d D . .
H6M H 0.460(3) 0.8317(17) 1.1761(17) 0.042 Uiso 1 1 d D . .
C1 C -0.2497(5) 0.8605(3) 0.7812(3) 0.0401(14) Uani 1 1 d . . .
C2 C -0.3327(5) 0.9154(4) 0.8017(3) 0.0511(15) Uani 1 1 d . . .
H2 H -0.3980 0.8949 0.8309 0.061 Uiso 1 1 calc R . .
C3 C -0.3206(6) 1.0007(4) 0.7797(3) 0.0613(18) Uani 1 1 d . . .
H3 H -0.3765 1.0374 0.7942 0.074 Uiso 1 1 calc R . .
C4 C -0.2227(7) 1.0303(4) 0.7352(3) 0.0623(19) Uani 1 1 d . . .
H4 H -0.2129 1.0871 0.7198 0.075 Uiso 1 1 calc R . .
C5 C -0.1416(6) 0.9761(5) 0.7143(4) 0.075(2) Uani 1 1 d . . .
H5 H -0.0766 0.9959 0.6845 0.090 Uiso 1 1 calc R . .
C6 C -0.1556(6) 0.8934(4) 0.7368(4) 0.0628(19) Uani 1 1 d . . .
H6 H -0.0994 0.8573 0.7218 0.075 Uiso 1 1 calc R . .
C7 C -0.2639(6) 0.7698(3) 0.8039(3) 0.0499(16) Uani 1 1 d . . .
H7A H -0.3259 0.7492 0.7779 0.060 Uiso 1 1 calc R . .
H7B H -0.1912 0.7420 0.7928 0.060 Uiso 1 1 calc R . .
C8 C -0.2041(5) 0.7581(3) 0.9237(3) 0.0387(13) Uani 1 1 d . . .
C9 C -0.1708(4) 0.7618(3) 1.0504(3) 0.0383(12) Uani 1 1 d . . .
H9 H -0.2204 0.7798 1.0891 0.046 Uiso 1 1 calc R . .
C10 C -0.1247(4) 0.6767(3) 1.0801(3) 0.0407(12) Uani 1 1 d . . .
H10A H -0.0832 0.6542 1.0413 0.049 Uiso 1 1 calc R . .
H10B H -0.0678 0.6832 1.1153 0.049 Uiso 1 1 calc R . .
C11 C -0.2159(4) 0.6145(3) 1.1144(3) 0.0384(13) Uani 1 1 d . . .
C12 C -0.3057(5) 0.6338(3) 1.1626(3) 0.0465(14) Uani 1 1 d . . .
H12 H -0.3118 0.6877 1.1729 0.056 Uiso 1 1 calc R . .
C13 C -0.3856(5) 0.5731(4) 1.1949(3) 0.0584(16) Uani 1 1 d . . .
H13 H -0.4451 0.5867 1.2267 0.070 Uiso 1 1 calc R . .
C14 C -0.3780(5) 0.4938(4) 1.1807(3) 0.0563(17) Uani 1 1 d . . .
H14 H -0.4317 0.4535 1.2028 0.068 Uiso 1 1 calc R . .
C15 C -0.2911(5) 0.4736(4) 1.1339(4) 0.0533(16) Uani 1 1 d . . .
H15 H -0.2861 0.4196 1.1235 0.064 Uiso 1 1 calc R . .
C16 C -0.2115(5) 0.5329(4) 1.1022(3) 0.0451(14) Uani 1 1 d . . .
H16 H -0.1519 0.5178 1.0712 0.054 Uiso 1 1 calc R . .
C17 C -0.0706(4) 0.8254(3) 1.0330(3) 0.0358(12) Uani 1 1 d . . .
C18 C -0.0179(4) 0.9702(3) 0.9817(3) 0.0420(14) Uani 1 1 d . . .
C19 C 0.0046(5) 1.0037(4) 1.0504(3) 0.0630(18) Uani 1 1 d . . .
H19A H -0.0691 1.0176 1.0726 0.094 Uiso 1 1 calc R . .
H19B H 0.0537 1.0525 1.0394 0.094 Uiso 1 1 calc R . .
H19C H 0.0436 0.9620 1.0826 0.094 Uiso 1 1 calc R . .
C20 C -0.0712(5) 1.0377(3) 0.9271(4) 0.0634(19) Uani 1 1 d . . .
H20A H -0.0875 1.0150 0.8848 0.095 Uiso 1 1 calc R . .
H20B H -0.0164 1.0832 0.9148 0.095 Uiso 1 1 calc R . .
H20C H -0.1431 1.0573 0.9476 0.095 Uiso 1 1 calc R . .
C21 C 0.0987(5) 0.9447(3) 0.9471(3) 0.0410(14) Uani 1 1 d . . .
C22 C 0.1988(5) 0.8654(4) 0.8598(3) 0.0486(15) Uani 1 1 d . . .
C23 C 0.1616(5) 0.7940(4) 0.8229(4) 0.0581(17) Uani 1 1 d . . .
H23A H 0.1277 0.7502 0.8581 0.087 Uiso 1 1 calc R . .
H23B H 0.2293 0.7733 0.7989 0.087 Uiso 1 1 calc R . .
H23C H 0.1045 0.8133 0.7885 0.087 Uiso 1 1 calc R . .
C24 C 0.2427(6) 0.9403(4) 0.8047(4) 0.0619(18) Uani 1 1 d . . .
H24A H 0.1836 0.9555 0.7705 0.093 Uiso 1 1 calc R . .
H24B H 0.3140 0.9257 0.7802 0.093 Uiso 1 1 calc R . .
H24C H 0.2578 0.9865 0.8289 0.093 Uiso 1 1 calc R . .
C25 C 0.2979(5) 0.8344(4) 0.9093(4) 0.0532(17) Uani 1 1 d . . .
C26 C 0.3495(5) 0.7527(4) 1.0266(4) 0.0609(19) Uani 1 1 d . . .
C27 C 0.4134(6) 0.6808(4) 0.9961(5) 0.096(3) Uani 1 1 d . . .
H27A H 0.3580 0.6370 0.9936 0.144 Uiso 1 1 calc R . .
H27B H 0.4750 0.6598 1.0269 0.144 Uiso 1 1 calc R . .
H27C H 0.4470 0.7011 0.9489 0.144 Uiso 1 1 calc R . .
C28 C 0.2836(5) 0.7221(4) 1.0977(4) 0.081(2) Uani 1 1 d . . .
H28A H 0.2430 0.7677 1.1143 0.122 Uiso 1 1 calc R . .
H28B H 0.3386 0.6990 1.1323 0.122 Uiso 1 1 calc R . .
H28C H 0.2276 0.6800 1.0915 0.122 Uiso 1 1 calc R . .
C29 C 0.4401(4) 0.8163(3) 1.0405(3) 0.0449(14) Uani 1 1 d . . .
C30 C 0.4810(5) 0.9565(3) 1.0628(3) 0.0471(15) Uani 1 1 d . . .
C31 C 0.5611(5) 0.9934(4) 0.9973(3) 0.0509(16) Uani 1 1 d . . .
H31A H 0.6065 0.9497 0.9806 0.076 Uiso 1 1 calc R . .
H31B H 0.6134 1.0339 1.0106 0.076 Uiso 1 1 calc R . .
H31C H 0.5135 1.0195 0.9597 0.076 Uiso 1 1 calc R . .
C32 C 0.4058(5) 1.0239(4) 1.0913(4) 0.0584(17) Uani 1 1 d . . .
H32A H 0.3626 1.0536 1.0531 0.088 Uiso 1 1 calc R . .
H32B H 0.4562 1.0619 1.1097 0.088 Uiso 1 1 calc R . .
H32C H 0.3516 0.9982 1.1291 0.088 Uiso 1 1 calc R . .
C33 C 0.5555(5) 0.9162(3) 1.1250(3) 0.0478(15) Uani 1 1 d D . .
O8 O 0.6075(3) 0.9653(2) 0.5234(2) 0.0537(11) Uani 1 1 d . . .
O9 O 0.4089(3) 0.9706(2) 0.51118(19) 0.0405(9) Uani 1 1 d . . .
O10 O 0.2559(3) 0.9477(2) 0.35083(18) 0.0383(9) Uani 1 1 d . . .
O11 O 0.1160(3) 0.7573(2) 0.43055(19) 0.0369(8) Uani 1 1 d . . .
O12 O -0.0961(4) 0.8686(3) 0.5232(3) 0.0755(15) Uani 1 1 d . . .
O13 O -0.2528(3) 0.9306(2) 0.3588(3) 0.0605(12) Uani 1 1 d . . .
O14 O -0.3653(3) 0.8020(2) 0.2797(2) 0.0502(10) Uani 1 1 d . . .
N7 N 0.5383(3) 0.9874(2) 0.4146(2) 0.0337(10) Uani 1 1 d D . .
H7N H 0.608(2) 0.979(3) 0.395(2) 0.040 Uiso 1 1 d D . .
N8 N 0.3965(3) 0.8564(2) 0.3915(2) 0.0329(10) Uani 1 1 d D . .
H8N H 0.470(2) 0.847(3) 0.400(3) 0.040 Uiso 1 1 d D . .
N9 N 0.2134(4) 0.8393(3) 0.4932(2) 0.0368(11) Uani 1 1 d D . .
H9N H 0.274(3) 0.869(3) 0.496(3) 0.044 Uiso 1 1 d D . .
N10 N 0.0290(4) 0.9350(3) 0.4366(3) 0.0482(13) Uani 1 1 d D . .
H10N H 0.101(2) 0.946(3) 0.425(3) 0.058 Uiso 1 1 d D . .
N11 N -0.1053(4) 0.8398(3) 0.3596(3) 0.0522(14) Uani 1 1 d D . .
H11N H -0.038(3) 0.833(3) 0.378(3) 0.063 Uiso 1 1 d D . .
N12 N -0.1997(3) 0.8664(3) 0.2269(2) 0.0340(11) Uani 1 1 d D . .
H12L H -0.228(4) 0.8223(15) 0.230(3) 0.051 Uiso 1 1 d D . .
H12M H -0.233(3) 0.893(2) 0.1942(16) 0.051 Uiso 1 1 d D . .
C34 C 0.5634(5) 0.8529(3) 0.6218(3) 0.0393(13) Uani 1 1 d . . .
C35 C 0.6399(5) 0.7936(4) 0.6007(4) 0.0574(17) Uani 1 1 d . . .
H35 H 0.7073 0.8102 0.5720 0.069 Uiso 1 1 calc R . .
C36 C 0.6166(6) 0.7116(4) 0.6218(4) 0.0611(18) Uani 1 1 d . . .
H36 H 0.6680 0.6728 0.6064 0.073 Uiso 1 1 calc R . .
C37 C 0.5200(5) 0.6840(4) 0.6651(3) 0.0493(15) Uani 1 1 d . . .
H37 H 0.5065 0.6273 0.6795 0.059 Uiso 1 1 calc R . .
C38 C 0.4447(6) 0.7402(4) 0.6868(4) 0.070(2) Uani 1 1 d . . .
H38 H 0.3790 0.7227 0.7168 0.084 Uiso 1 1 calc R . .
C39 C 0.4659(6) 0.8255(4) 0.6636(4) 0.069(2) Uani 1 1 d . . .
H39 H 0.4122 0.8640 0.6772 0.082 Uiso 1 1 calc R . .
C40 C 0.5881(7) 0.9443(4) 0.6000(3) 0.0659(19) Uani 1 1 d . . .
H40A H 0.5219 0.9758 0.6158 0.079 Uiso 1 1 calc R . .
H40B H 0.6573 0.9593 0.6233 0.079 Uiso 1 1 calc R . .
C41 C 0.5097(5) 0.9746(3) 0.4843(3) 0.0371(13) Uani 1 1 d . . .
C42 C 0.4468(4) 1.0046(3) 0.3638(2) 0.0285(11) Uani 1 1 d . . .
H42 H 0.4036 1.0537 0.3747 0.034 Uiso 1 1 calc R . .
C43 C 0.4992(4) 1.0249(3) 0.2881(3) 0.0386(12) Uani 1 1 d . . .
H43A H 0.5491 0.9790 0.2785 0.046 Uiso 1 1 calc R . .
H43B H 0.4357 1.0288 0.2554 0.046 Uiso 1 1 calc R . .
C44 C 0.5706(4) 1.1038(3) 0.2719(3) 0.0341(12) Uani 1 1 d . . .
C45 C 0.6851(5) 1.1027(4) 0.2449(4) 0.080(2) Uani 1 1 d . . .
H45 H 0.7199 1.0533 0.2361 0.096 Uiso 1 1 calc R . .
C46 C 0.7491(5) 1.1792(6) 0.2306(4) 0.096(3) Uani 1 1 d . . .
H46 H 0.8279 1.1793 0.2144 0.116 Uiso 1 1 calc R . .
C47 C 0.6968(8) 1.2520(5) 0.2402(4) 0.083(3) Uani 1 1 d . . .
H47 H 0.7377 1.3022 0.2282 0.100 Uiso 1 1 calc R . .
C48 C 0.5871(9) 1.2506(5) 0.2668(4) 0.098(3) Uani 1 1 d . . .
H48 H 0.5509 1.2999 0.2745 0.118 Uiso 1 1 calc R . .
C49 C 0.5258(6) 1.1767(4) 0.2834(4) 0.073(2) Uani 1 1 d . . .
H49 H 0.4494 1.1776 0.3035 0.087 Uiso 1 1 calc R . .
C50 C 0.3578(4) 0.9331(3) 0.3685(3) 0.0324(12) Uani 1 1 d . . .
C51 C 0.3229(4) 0.7819(3) 0.3967(3) 0.0356(12) Uani 1 1 d . . .
C52 C 0.3896(5) 0.7090(3) 0.4381(3) 0.0544(17) Uani 1 1 d . . .
H52A H 0.4604 0.6987 0.4109 0.082 Uiso 1 1 calc R . .
H52B H 0.3405 0.6601 0.4457 0.082 Uiso 1 1 calc R . .
H52C H 0.4095 0.7226 0.4837 0.082 Uiso 1 1 calc R . .
C53 C 0.2947(5) 0.7639(3) 0.3225(3) 0.0479(15) Uani 1 1 d . . .
H53A H 0.2593 0.8120 0.2960 0.072 Uiso 1 1 calc R . .
H53B H 0.2410 0.7176 0.3276 0.072 Uiso 1 1 calc R . .
H53C H 0.3662 0.7507 0.2973 0.072 Uiso 1 1 calc R . .
C54 C 0.2079(4) 0.7932(3) 0.4419(3) 0.0322(12) Uani 1 1 d . . .
C55 C 0.1113(5) 0.8516(3) 0.5415(3) 0.0469(15) Uani 1 1 d . . .
C56 C 0.1454(5) 0.9199(4) 0.5844(3) 0.0580(17) Uani 1 1 d . . .
H56A H 0.1726 0.9684 0.5519 0.087 Uiso 1 1 calc R . .
H56B H 0.2070 0.8999 0.6155 0.087 Uiso 1 1 calc R . .
H56C H 0.0779 0.9340 0.6127 0.087 Uiso 1 1 calc R . .
C57 C 0.0823(7) 0.7717(4) 0.5927(4) 0.075(2) Uani 1 1 d . . .
H57A H 0.0192 0.7817 0.6261 0.113 Uiso 1 1 calc R . .
H57B H 0.1507 0.7534 0.6185 0.113 Uiso 1 1 calc R . .
H57C H 0.0586 0.7296 0.5660 0.113 Uiso 1 1 calc R . .
C58 C 0.0053(5) 0.8846(4) 0.4981(4) 0.0570(18) Uani 1 1 d . . .
C59 C -0.0620(5) 0.9778(4) 0.3921(4) 0.0534(17) Uani 1 1 d . . .
C60 C -0.0036(5) 1.0223(4) 0.3241(4) 0.078(2) Uani 1 1 d . . .
H60A H 0.0458 1.0661 0.3347 0.117 Uiso 1 1 calc R . .
H60B H -0.0626 1.0455 0.2923 0.117 Uiso 1 1 calc R . .
H60C H 0.0436 0.9837 0.3015 0.117 Uiso 1 1 calc R . .
C61 C -0.1318(5) 1.0384(4) 0.4318(5) 0.091(3) Uani 1 1 d . . .
H61A H -0.1692 1.0084 0.4750 0.137 Uiso 1 1 calc R . .
H61B H -0.1908 1.0650 0.4017 0.137 Uiso 1 1 calc R . .
H61C H -0.0794 1.0797 0.4438 0.137 Uiso 1 1 calc R . .
C62 C -0.1481(5) 0.9136(4) 0.3719(3) 0.0523(16) Uani 1 1 d . . .
C63 C -0.1810(5) 0.7759(4) 0.3385(3) 0.0450(15) Uani 1 1 d . . .
C64 C -0.1038(5) 0.7137(3) 0.3061(3) 0.0506(16) Uani 1 1 d . . .
H64A H -0.0561 0.7424 0.2664 0.076 Uiso 1 1 calc R . .
H64B H -0.1527 0.6734 0.2896 0.076 Uiso 1 1 calc R . .
H64C H -0.0538 0.6861 0.3418 0.076 Uiso 1 1 calc R . .
C65 C -0.2570(5) 0.7327(4) 0.4037(4) 0.0591(18) Uani 1 1 d . . .
H65A H -0.2067 0.7088 0.4408 0.089 Uiso 1 1 calc R . .
H65B H -0.3036 0.6895 0.3895 0.089 Uiso 1 1 calc R . .
H65C H -0.3080 0.7727 0.4215 0.089 Uiso 1 1 calc R . .
C66 C -0.2591(5) 0.8182(3) 0.2806(4) 0.0489(16) Uani 1 1 d D . .
O15 O 0.1720(3) 0.2553(3) 0.4268(2) 0.0541(11) Uani 1 1 d . . .
O16 O 0.3708(3) 0.2702(2) 0.4147(2) 0.0443(9) Uani 1 1 d . . .
O17 O 0.5354(3) 0.4601(2) 0.40763(19) 0.0395(9) Uani 1 1 d . . .
O18 O 0.6553(3) 0.3984(2) 0.57665(18) 0.0400(9) Uani 1 1 d . . .
O19 O 0.8598(3) 0.2645(3) 0.5010(3) 0.0787(16) Uani 1 1 d . . .
O20 O 1.0359(3) 0.4503(2) 0.41841(19) 0.0454(10) Uani 1 1 d . . .
O21 O 1.1540(3) 0.5528(2) 0.5273(2) 0.0458(10) Uani 1 1 d . . .
N13 N 0.2500(3) 0.3788(3) 0.3861(2) 0.0334(10) Uani 1 1 d D . .
H13N H 0.186(3) 0.405(3) 0.387(3) 0.040 Uiso 1 1 d D . .
N14 N 0.3849(3) 0.4295(3) 0.4905(2) 0.0346(10) Uani 1 1 d D . .
H14N H 0.3084(19) 0.423(3) 0.499(3) 0.041 Uiso 1 1 d D . .
N15 N 0.5533(4) 0.3090(3) 0.5231(2) 0.0353(11) Uani 1 1 d D . .
H15N H 0.482(2) 0.299(3) 0.513(2) 0.042 Uiso 1 1 d D . .
N16 N 0.7484(4) 0.3574(3) 0.4327(3) 0.0443(12) Uani 1 1 d D . .
H16N H 0.674(2) 0.365(3) 0.424(3) 0.053 Uiso 1 1 d D . .
N17 N 0.8864(4) 0.4583(3) 0.4983(2) 0.0330(10) Uani 1 1 d D . .
H17N H 0.811(2) 0.453(3) 0.513(3) 0.040 Uiso 1 1 d D . .
N18 N 0.9979(3) 0.6121(2) 0.4736(2) 0.0224(9) Uani 1 1 d D . .
H18L H 1.038(3) 0.6530(19) 0.456(2) 0.034 Uiso 1 1 d D . .
H18M H 0.945(2) 0.6354(19) 0.4921(17) 0.034 Uiso 1 1 d D . .
C67 C 0.1819(5) 0.1593(3) 0.5386(3) 0.0411(14) Uani 1 1 d . . .
C68 C 0.0820(5) 0.1800(4) 0.5767(3) 0.0478(15) Uani 1 1 d . . .
H68 H 0.0173 0.2012 0.5518 0.057 Uiso 1 1 calc R . .
C69 C 0.0756(6) 0.1703(4) 0.6501(4) 0.0574(17) Uani 1 1 d . . .
H69 H 0.0077 0.1856 0.6743 0.069 Uiso 1 1 calc R . .
C70 C 0.1706(6) 0.1376(4) 0.6881(3) 0.0557(17) Uani 1 1 d . . .
H70 H 0.1676 0.1315 0.7380 0.067 Uiso 1 1 calc R . .
C71 C 0.2704(6) 0.1142(4) 0.6507(4) 0.0550(17) Uani 1 1 d . . .
H71 H 0.3330 0.0894 0.6758 0.066 Uiso 1 1 calc R . .
C72 C 0.2773(5) 0.1272(3) 0.5775(4) 0.0507(16) Uani 1 1 d . . .
H72 H 0.3466 0.1144 0.5532 0.061 Uiso 1 1 calc R . .
C73 C 0.1833(7) 0.1688(4) 0.4587(3) 0.067(2) Uani 1 1 d . . .
H73A H 0.2565 0.1469 0.4408 0.080 Uiso 1 1 calc R . .
H73B H 0.1188 0.1368 0.4448 0.080 Uiso 1 1 calc R . .
C74 C 0.2723(5) 0.2990(4) 0.4105(3) 0.0362(13) Uani 1 1 d . . .
C75 C 0.3469(4) 0.4372(3) 0.3633(2) 0.0299(11) Uani 1 1 d . . .
H75 H 0.3926 0.4168 0.3243 0.036 Uiso 1 1 calc R . .
C76 C 0.3019(4) 0.5232(3) 0.3340(2) 0.0355(11) Uani 1 1 d . . .
H76A H 0.2516 0.5427 0.3709 0.043 Uiso 1 1 calc R . .
H76B H 0.3686 0.5611 0.3234 0.043 Uiso 1 1 calc R . .
C77 C 0.2337(4) 0.5263(3) 0.2673(3) 0.0335(12) Uani 1 1 d . . .
C78 C 0.2844(4) 0.5042(3) 0.2054(3) 0.0428(13) Uani 1 1 d . . .
H78 H 0.3634 0.4890 0.2041 0.051 Uiso 1 1 calc R . .
C79 C 0.2207(4) 0.5040(3) 0.1451(3) 0.0451(13) Uani 1 1 d . . .
H79 H 0.2563 0.4869 0.1045 0.054 Uiso 1 1 calc R . .
C80 C 0.1049(5) 0.5290(3) 0.1449(3) 0.0437(14) Uani 1 1 d . . .
H80 H 0.0620 0.5300 0.1041 0.052 Uiso 1 1 calc R . .
C81 C 0.0539(4) 0.5524(3) 0.2059(3) 0.0406(13) Uani 1 1 d . . .
H81 H -0.0248 0.5684 0.2066 0.049 Uiso 1 1 calc R . .
C82 C 0.1169(4) 0.5526(3) 0.2659(3) 0.0389(12) Uani 1 1 d . . .
H82 H 0.0811 0.5706 0.3061 0.047 Uiso 1 1 calc R . .
C83 C 0.4302(4) 0.4429(3) 0.4231(3) 0.0322(12) Uani 1 1 d . . .
C84 C 0.4545(5) 0.4339(3) 0.5532(3) 0.0385(13) Uani 1 1 d . . .
C85 C 0.4904(5) 0.5226(4) 0.5562(3) 0.0604(18) Uani 1 1 d . . .
H85A H 0.5322 0.5456 0.5120 0.091 Uiso 1 1 calc R . .
H85B H 0.5406 0.5234 0.5954 0.091 Uiso 1 1 calc R . .
H85C H 0.4214 0.5551 0.5631 0.091 Uiso 1 1 calc R . .
C86 C 0.3789(5) 0.3974(4) 0.6201(3) 0.0567(17) Uani 1 1 d . . .
H86A H 0.3102 0.4311 0.6242 0.085 Uiso 1 1 calc R . .
H86B H 0.4239 0.3963 0.6619 0.085 Uiso 1 1 calc R . .
H86C H 0.3551 0.3417 0.6162 0.085 Uiso 1 1 calc R . .
C87 C 0.5643(4) 0.3783(3) 0.5511(3) 0.0323(12) Uani 1 1 d . . .
C88 C 0.6502(5) 0.2490(3) 0.5207(4) 0.0508(16) Uani 1 1 d . . .
C89 C 0.6735(6) 0.2076(5) 0.5979(4) 0.089(3) Uani 1 1 d . . .
H89A H 0.6912 0.2498 0.6261 0.133 Uiso 1 1 calc R . .
H89B H 0.7391 0.1705 0.5969 0.133 Uiso 1 1 calc R . .
H89C H 0.6048 0.1769 0.6188 0.133 Uiso 1 1 calc R . .
C90 C 0.6137(5) 0.1845(4) 0.4755(4) 0.070(2) Uani 1 1 d . . .
H90A H 0.5483 0.1524 0.4996 0.105 Uiso 1 1 calc R . .
H90B H 0.6788 0.1482 0.4690 0.105 Uiso 1 1 calc R . .
H90C H 0.5910 0.2122 0.4296 0.105 Uiso 1 1 calc R . .
C91 C 0.7613(5) 0.2920(4) 0.4841(4) 0.0507(16) Uani 1 1 d . . .
C92 C 0.8475(5) 0.4012(4) 0.3892(3) 0.0549(17) Uani 1 1 d . . .
C93 C 0.9165(5) 0.3428(6) 0.3463(4) 0.110(4) Uani 1 1 d . . .
H93A H 0.9385 0.2938 0.3781 0.165 Uiso 1 1 calc R . .
H93B H 0.9862 0.3707 0.3236 0.165 Uiso 1 1 calc R . .
H93C H 0.8681 0.3273 0.3103 0.165 Uiso 1 1 calc R . .
C94 C 0.7960(5) 0.4760(5) 0.3405(3) 0.081(2) Uani 1 1 d . . .
H94A H 0.7461 0.4563 0.3072 0.122 Uiso 1 1 calc R . .
H94B H 0.8591 0.5089 0.3146 0.122 Uiso 1 1 calc R . .
H94C H 0.7506 0.5094 0.3694 0.122 Uiso 1 1 calc R . .
C95 C 0.9314(4) 0.4363(3) 0.4373(3) 0.0391(13) Uani 1 1 d . . .
C96 C 0.9643(4) 0.4838(3) 0.5512(3) 0.0353(12) Uani 1 1 d . . .
C97 C 1.0345(5) 0.4082(3) 0.5853(3) 0.0463(15) Uani 1 1 d . . .
H97A H 0.9812 0.3632 0.6035 0.069 Uiso 1 1 calc R . .
H97B H 1.0774 0.4230 0.6239 0.069 Uiso 1 1 calc R . .
H97C H 1.0887 0.3913 0.5498 0.069 Uiso 1 1 calc R . .
C98 C 0.8862(4) 0.5191(3) 0.6071(3) 0.0412(14) Uani 1 1 d . . .
H98A H 0.8471 0.5679 0.5845 0.062 Uiso 1 1 calc R . .
H98B H 0.9338 0.5334 0.6439 0.062 Uiso 1 1 calc R . .
H98C H 0.8284 0.4781 0.6281 0.062 Uiso 1 1 calc R . .
C99 C 1.0496(5) 0.5508(3) 0.5149(3) 0.0363(13) Uani 1 1 d D . .
O22 O 1.1412(3) 0.4693(2) 0.97537(19) 0.0416(9) Uani 1 1 d . . .
O23 O 0.9446(3) 0.4396(2) 0.97570(19) 0.0396(9) Uani 1 1 d . . .
O24 O 0.8002(3) 0.2578(2) 0.97289(18) 0.0388(9) Uani 1 1 d . . .
O25 O 0.6573(3) 0.3342(2) 0.81512(19) 0.0397(9) Uani 1 1 d . . .
O26 O 0.4585(3) 0.4541(2) 0.9090(2) 0.0475(10) Uani 1 1 d . . .
O27 O 0.2981(3) 0.2630(2) 0.98746(19) 0.0390(9) Uani 1 1 d . . .
O28 O 0.1660(3) 0.1849(2) 0.8698(2) 0.0492(10) Uani 1 1 d . . .
N19 N 1.0826(3) 0.3380(3) 0.9920(2) 0.0365(11) Uani 1 1 d D . .
H19N H 1.1567(19) 0.328(3) 0.995(3) 0.044 Uiso 1 1 d D . .
N20 N 0.9402(4) 0.2977(3) 0.8850(2) 0.0360(10) Uani 1 1 d D . .
H20N H 1.0152(19) 0.298(3) 0.874(2) 0.043 Uiso 1 1 d D . .
N21 N 0.7646(4) 0.4194(3) 0.8692(3) 0.0369(11) Uani 1 1 d D . .
H21N H 0.816(3) 0.426(3) 0.900(2) 0.044 Uiso 1 1 d D . .
N22 N 0.5824(3) 0.3630(3) 0.9679(2) 0.0333(10) Uani 1 1 d D . .
H22N H 0.647(3) 0.335(3) 0.972(3) 0.040 Uiso 1 1 d D . .
N23 N 0.4404(3) 0.2647(3) 0.9007(2) 0.0332(10) Uani 1 1 d D . .
H23N H 0.506(3) 0.292(3) 0.882(2) 0.040 Uiso 1 1 d D . .
N24 N 0.3227(3) 0.1138(2) 0.9119(2) 0.0260(9) Uani 1 1 d D . .
H24L H 0.272(3) 0.079(2) 0.919(2) 0.039 Uiso 1 1 d D . .
H24M H 0.336(3) 0.1139(19) 0.9553(11) 0.039 Uiso 1 1 d D . .
C100 C 1.1280(5) 0.5649(3) 0.8629(3) 0.0333(12) Uani 1 1 d . . .
C101 C 1.2299(5) 0.5413(3) 0.8285(3) 0.0445(14) Uani 1 1 d . . .
H101 H 1.2930 0.5198 0.8549 0.053 Uiso 1 1 calc R . .
C102 C 1.2372(5) 0.5501(3) 0.7548(3) 0.0438(14) Uani 1 1 d . . .
H102 H 1.3048 0.5329 0.7315 0.053 Uiso 1 1 calc R . .
C103 C 1.1464(6) 0.5838(3) 0.7153(3) 0.0483(15) Uani 1 1 d . . .
H103 H 1.1533 0.5907 0.6654 0.058 Uiso 1 1 calc R . .
C104 C 1.0468(5) 0.6070(4) 0.7486(3) 0.0476(15) Uani 1 1 d . . .
H104 H 0.9847 0.6295 0.7217 0.057 Uiso 1 1 calc R . .
C105 C 1.0369(5) 0.5975(3) 0.8228(3) 0.0428(14) Uani 1 1 d . . .
H105 H 0.9679 0.6133 0.8456 0.051 Uiso 1 1 calc R . .
C106 C 1.1170(5) 0.5540(3) 0.9432(3) 0.0470(15) Uani 1 1 d . . .
H10C H 1.1717 0.5914 0.9600 0.056 Uiso 1 1 calc R . .
H10D H 1.0378 0.5687 0.9583 0.056 Uiso 1 1 calc R . .
C107 C 1.0471(5) 0.4159(3) 0.9807(3) 0.0367(13) Uani 1 1 d . . .
C108 C 1.0011(4) 0.2687(3) 1.0082(3) 0.0364(12) Uani 1 1 d . . .
H108 H 1.0466 0.2185 1.0033 0.044 Uiso 1 1 calc R . .
C109 C 0.9473(4) 0.2565(3) 1.0848(3) 0.0433(13) Uani 1 1 d . . .
H10E H 0.9005 0.3049 1.0915 0.052 Uiso 1 1 calc R . .
H10F H 0.8951 0.2085 1.0921 0.052 Uiso 1 1 calc R . .
C110 C 1.0395(4) 0.2440(3) 1.1400(3) 0.0424(13) Uani 1 1 d . . .
C111 C 1.1004(6) 0.1719(4) 1.1543(4) 0.082(2) Uani 1 1 d . . .
H111 H 1.0853 0.1284 1.1295 0.099 Uiso 1 1 calc R . .
C112 C 1.1842(7) 0.1622(6) 1.2050(4) 0.110(3) Uani 1 1 d . . .
H112 H 1.2238 0.1119 1.2148 0.132 Uiso 1 1 calc R . .
C113 C 1.2094(6) 0.2252(7) 1.2407(4) 0.097(3) Uani 1 1 d . . .
H113 H 1.2673 0.2196 1.2741 0.116 Uiso 1 1 calc R . .
C114 C 1.1486(7) 0.2956(6) 1.2265(4) 0.088(3) Uani 1 1 d . . .
H114 H 1.1639 0.3391 1.2514 0.106 Uiso 1 1 calc R . .
C115 C 1.0649(5) 0.3059(4) 1.1769(3) 0.0574(15) Uani 1 1 d . . .
H115 H 1.0247 0.3561 1.1683 0.069 Uiso 1 1 calc R . .
C116 C 0.9041(4) 0.2736(3) 0.9541(3) 0.0351(12) Uani 1 1 d . . .
C117 C 0.8625(4) 0.3009(4) 0.8255(3) 0.0401(13) Uani 1 1 d . . .
C118 C 0.9286(5) 0.3459(4) 0.7584(3) 0.0600(18) Uani 1 1 d . . .
H11A H 0.9538 0.3996 0.7667 0.090 Uiso 1 1 calc R . .
H11B H 0.8775 0.3525 0.7190 0.090 Uiso 1 1 calc R . .
H11C H 0.9962 0.3139 0.7471 0.090 Uiso 1 1 calc R . .
C119 C 0.8263(5) 0.2141(4) 0.8151(3) 0.0515(16) Uani 1 1 d . . .
H11D H 0.8953 0.1826 0.8059 0.077 Uiso 1 1 calc R . .
H11E H 0.7766 0.2179 0.7751 0.077 Uiso 1 1 calc R . .
H11F H 0.7840 0.1870 0.8577 0.077 Uiso 1 1 calc R . .
C120 C 0.7516(5) 0.3528(3) 0.8385(3) 0.0366(13) Uani 1 1 d . . .
C121 C 0.6655(4) 0.4769(3) 0.8787(3) 0.0384(13) Uani 1 1 d . . .
C122 C 0.7036(4) 0.5387(3) 0.9252(3) 0.0488(16) Uani 1 1 d . . .
H12A H 0.7197 0.5097 0.9720 0.073 Uiso 1 1 calc R . .
H12B H 0.6418 0.5782 0.9295 0.073 Uiso 1 1 calc R . .
H12C H 0.7735 0.5674 0.9036 0.073 Uiso 1 1 calc R . .
C123 C 0.6308(5) 0.5212(4) 0.8062(3) 0.0566(18) Uani 1 1 d . . .
H12D H 0.6982 0.5499 0.7811 0.085 Uiso 1 1 calc R . .
H12E H 0.5697 0.5606 0.8128 0.085 Uiso 1 1 calc R . .
H12F H 0.6026 0.4812 0.7787 0.085 Uiso 1 1 calc R . .
C124 C 0.5583(5) 0.4283(3) 0.9191(3) 0.0408(14) Uani 1 1 d . . .
C125 C 0.4886(4) 0.3134(3) 1.0130(3) 0.0345(12) Uani 1 1 d . . .
C126 C 0.4244(4) 0.3668(4) 1.0610(3) 0.0457(14) Uani 1 1 d . . .
H12G H 0.4781 0.3839 1.0935 0.069 Uiso 1 1 calc R . .
H12H H 0.3609 0.3353 1.0879 0.069 Uiso 1 1 calc R . .
H12I H 0.3933 0.4150 1.0321 0.069 Uiso 1 1 calc R . .
C127 C 0.5460(5) 0.2398(3) 1.0577(3) 0.0468(15) Uani 1 1 d . . .
H12J H 0.5836 0.2054 1.0265 0.070 Uiso 1 1 calc R . .
H12K H 0.4869 0.2079 1.0884 0.070 Uiso 1 1 calc R . .
H12Z H 0.6037 0.2596 1.0864 0.070 Uiso 1 1 calc R . .
C128 C 0.4009(4) 0.2796(3) 0.9647(3) 0.0331(12) Uani 1 1 d . . .
C129 C 0.3600(4) 0.2474(3) 0.8474(3) 0.0351(12) Uani 1 1 d . . .
C130 C 0.4339(5) 0.2152(4) 0.7869(3) 0.0501(15) Uani 1 1 d . . .
H13A H 0.4957 0.2544 0.7692 0.075 Uiso 1 1 calc R . .
H13B H 0.3843 0.2085 0.7486 0.075 Uiso 1 1 calc R . .
H13C H 0.4679 0.1625 0.8053 0.075 Uiso 1 1 calc R . .
C131 C 0.2944(5) 0.3276(4) 0.8180(3) 0.0472(15) Uani 1 1 d . . .
H13D H 0.2483 0.3463 0.8563 0.071 Uiso 1 1 calc R . .
H13E H 0.2435 0.3165 0.7816 0.071 Uiso 1 1 calc R . .
H13F H 0.3506 0.3699 0.7977 0.071 Uiso 1 1 calc R . .
C132 C 0.2723(5) 0.1794(4) 0.8791(3) 0.0436(14) Uani 1 1 d 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 C8 1.345(6) . ?
O1 C7 1.464(7) . ?
O2 C8 1.211(6) . ?
O3 C17 1.229(6) . ?
O4 C21 1.247(6) . ?
O5 C25 1.218(6) . ?
O6 C29 1.221(6) . ?
O7 C33 1.229(6) . ?
N1 C8 1.339(7) . ?
N1 C9 1.445(6) . ?
N1 H1N 0.88(2) . ?
N2 C17 1.354(6) . ?
N2 C18 1.460(6) . ?
N2 H2N 0.88(2) . ?
N3 C21 1.340(7) . ?
N3 C22 1.477(7) . ?
N3 H3N 0.87(2) . ?
N4 C25 1.352(8) . ?
N4 C26 1.490(7) . ?
N4 H4N 0.88(2) . ?
N5 C29 1.343(7) . ?
N5 C30 1.463(7) . ?
N5 H5N 0.88(2) . ?
N6 C33 1.287(7) . ?
N6 H6L 0.822(19) . ?
N6 H6M 0.796(17) . ?
C1 C6 1.377(8) . ?
C1 C2 1.380(7) . ?
C1 C7 1.478(8) . ?
C2 C3 1.389(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.512(6) . ?
C9 C17 1.527(7) . ?
C9 H9 0.9800 . ?
C10 C11 1.498(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.384(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.518(8) . ?
C18 C20 1.529(8) . ?
C18 C21 1.532(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.519(8) . ?
C22 C25 1.534(9) . ?
C22 C24 1.537(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C28 1.515(9) . ?
C26 C29 1.522(8) . ?
C26 C27 1.548(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C32 1.536(8) . ?
C30 C31 1.539(7) . ?
C30 C33 1.544(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O8 C41 1.361(6) . ?
O8 C40 1.440(7) . ?
O9 C41 1.225(6) . ?
O10 C50 1.233(6) . ?
O11 C54 1.242(6) . ?
O12 C58 1.234(7) . ?
O13 C62 1.249(6) . ?
O14 C66 1.236(7) . ?
N7 C41 1.324(7) . ?
N7 C42 1.449(6) . ?
N7 H7N 0.87(2) . ?
N8 C50 1.335(6) . ?
N8 C51 1.462(6) . ?
N8 H8N 0.87(2) . ?
N9 C54 1.322(7) . ?
N9 C55 1.470(6) . ?
N9 H9N 0.86(2) . ?
N10 C58 1.328(8) . ?
N10 C59 1.471(7) . ?
N10 H10N 0.85(2) . ?
N11 C62 1.345(7) . ?
N11 C63 1.466(7) . ?
N11 H11N 0.85(2) . ?
N12 C66 1.334(8) . ?
N12 H12L 0.779(19) . ?
N12 H12M 0.808(18) . ?
C34 C39 1.360(8) . ?
C34 C35 1.388(8) . ?
C34 C40 1.501(8) . ?
C35 C36 1.352(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.347(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.404(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C43 1.507(6) . ?
C42 C50 1.532(6) . ?
C42 H42 0.9800 . ?
C43 C44 1.501(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.334(8) . ?
C44 C45 1.373(7) . ?
C45 C46 1.423(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.359(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.317(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.374(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C51 C53 1.527(7) . ?
C51 C52 1.534(7) . ?
C51 C54 1.549(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C57 1.518(8) . ?
C55 C56 1.539(8) . ?
C55 C58 1.539(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 C60 1.495(9) . ?
C59 C61 1.527(8) . ?
C59 C62 1.537(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 C64 1.518(7) . ?
C63 C66 1.521(8) . ?
C63 C65 1.540(8) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H12L 0.99(6) . ?
O15 C74 1.340(6) . ?
O15 C73 1.448(7) . ?
O16 C74 1.213(6) . ?
O17 C83 1.238(6) . ?
O18 C87 1.229(6) . ?
O19 C91 1.241(6) . ?
O20 C95 1.233(6) . ?
O21 C99 1.222(6) . ?
N13 C74 1.336(7) . ?
N13 C75 1.458(6) . ?
N13 H13N 0.847(19) . ?
N14 C83 1.332(6) . ?
N14 C84 1.469(7) . ?
N14 H14N 0.88(2) . ?
N15 C87 1.329(6) . ?
N15 C88 1.472(6) . ?
N15 H15N 0.87(2) . ?
N16 C91 1.336(8) . ?
N16 C92 1.474(7) . ?
N16 H16N 0.87(2) . ?
N17 C95 1.338(6) . ?
N17 C96 1.475(7) . ?
N17 H17N 0.889(19) . ?
N18 C99 1.321(6) . ?
N18 H18L 0.821(19) . ?
N18 H18M 0.805(17) . ?
C67 C68 1.382(7) . ?
C67 C72 1.395(8) . ?
C67 C73 1.493(8) . ?
C68 C69 1.368(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.386(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.363(9) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C75 C76 1.519(6) . ?
C75 C83 1.525(7) . ?
C75 H75 0.9800 . ?
C76 C77 1.507(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.375(6) . ?
C77 C82 1.394(6) . ?
C78 C79 1.382(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.376(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.370(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.373(7) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C84 C85 1.511(8) . ?
C84 C86 1.530(7) . ?
C84 C87 1.542(7) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 C91 1.523(8) . ?
C88 C90 1.526(8) . ?
C88 C89 1.543(9) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C92 C95 1.522(8) . ?
C92 C93 1.533(8) . ?
C92 C94 1.538(9) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 C99 1.516(7) . ?
C96 C98 1.526(7) . ?
C96 C97 1.535(7) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
O22 C107 1.368(6) . ?
O22 C106 1.447(6) . ?
O23 C107 1.229(6) . ?
O24 C116 1.229(6) . ?
O25 C120 1.235(6) . ?
O26 C124 1.221(6) . ?
O27 C128 1.238(5) . ?
O28 C132 1.230(6) . ?
N19 C107 1.317(7) . ?
N19 C108 1.444(6) . ?
N19 H19N 0.86(2) . ?
N20 C116 1.345(6) . ?
N20 C117 1.461(7) . ?
N20 H20N 0.866(19) . ?
N21 C120 1.321(7) . ?
N21 C121 1.483(6) . ?
N21 H21N 0.87(2) . ?
N22 C124 1.329(7) . ?
N22 C125 1.484(6) . ?
N22 H22N 0.865(19) . ?
N23 C128 1.327(6) . ?
N23 C129 1.455(7) . ?
N23 H23N 0.89(2) . ?
N24 C132 1.293(7) . ?
N24 H24L 0.807(19) . ?
N24 H24M 0.842(17) . ?
C100 C105 1.370(7) . ?
C100 C101 1.381(7) . ?
C100 C106 1.499(7) . ?
C101 C102 1.375(8) . ?
C101 H101 0.9300 . ?
C102 C103 1.367(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.348(8) . ?
C103 H103 0.9300 . ?
C104 C105 1.385(8) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 H10C 0.9700 . ?
C106 H10D 0.9700 . ?
C108 C109 1.525(7) . ?
C108 C116 1.534(7) . ?
C108 H108 0.9800 . ?
C109 C110 1.507(7) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 C115 1.354(7) . ?
C110 C111 1.357(7) . ?
C111 C112 1.377(9) . ?
C111 H111 0.9300 . ?
C112 C113 1.351(11) . ?
C112 H112 0.9300 . ?
C113 C114 1.334(11) . ?
C113 H113 0.9300 . ?
C114 C115 1.361(8) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C117 C119 1.516(8) . ?
C117 C118 1.521(7) . ?
C117 C120 1.546(7) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C121 C123 1.515(8) . ?
C121 C122 1.515(8) . ?
C121 C124 1.550(7) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C125 C126 1.512(7) . ?
C125 C127 1.518(7) . ?
C125 C128 1.545(7) . ?
C126 H12G 0.9600 . ?
C126 H12H 0.9600 . ?
C126 H12I 0.9600 . ?
C127 H12J 0.9600 . ?
C127 H12K 0.9600 . ?
C127 H12Z 0.9600 . ?
C129 C132 1.520(7) . ?
C129 C131 1.540(7) . ?
C129 C130 1.541(7) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 115.3(4) . . ?
C8 N1 C9 123.6(4) . . ?
C8 N1 H1N 115(3) . . ?
C9 N1 H1N 121(3) . . ?
C17 N2 C18 122.2(4) . . ?
C17 N2 H2N 118(3) . . ?
C18 N2 H2N 117(3) . . ?
C21 N3 C22 123.4(5) . . ?
C21 N3 H3N 118(4) . . ?
C22 N3 H3N 118(4) . . ?
C25 N4 C26 122.5(5) . . ?
C25 N4 H4N 126(4) . . ?
C26 N4 H4N 111(4) . . ?
C29 N5 C30 120.3(4) . . ?
C29 N5 H5N 125(3) . . ?
C30 N5 H5N 114(3) . . ?
C33 N6 H6L 108(3) . . ?
C33 N6 H6M 125(2) . . ?
H6L N6 H6M 99(3) . . ?
C6 C1 C2 117.5(6) . . ?
C6 C1 C7 121.4(5) . . ?
C2 C1 C7 121.0(5) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.6(6) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
O1 C7 C1 110.4(4) . . ?
O1 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
O1 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 N1 124.8(5) . . ?
O2 C8 O1 124.7(5) . . ?
N1 C8 O1 110.4(5) . . ?
N1 C9 C10 113.6(4) . . ?
N1 C9 C17 112.3(4) . . ?
C10 C9 C17 111.2(4) . . ?
N1 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C17 C9 H9 106.4 . . ?
C11 C10 C9 115.6(4) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C16 C11 C12 116.6(5) . . ?
C16 C11 C10 120.7(5) . . ?
C12 C11 C10 122.7(5) . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.7(6) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
O3 C17 N2 121.9(5) . . ?
O3 C17 C9 122.5(5) . . ?
N2 C17 C9 115.6(4) . . ?
N2 C18 C19 111.2(5) . . ?
N2 C18 C20 107.9(4) . . ?
C19 C18 C20 110.5(5) . . ?
N2 C18 C21 110.4(4) . . ?
C19 C18 C21 110.0(5) . . ?
C20 C18 C21 106.8(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 122.1(5) . . ?
O4 C21 C18 119.9(5) . . ?
N3 C21 C18 117.9(5) . . ?
N3 C22 C23 107.4(5) . . ?
N3 C22 C25 110.8(5) . . ?
C23 C22 C25 108.1(5) . . ?
N3 C22 C24 109.7(5) . . ?
C23 C22 C24 111.1(5) . . ?
C25 C22 C24 109.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 122.4(6) . . ?
O5 C25 C22 121.3(6) . . ?
N4 C25 C22 116.2(5) . . ?
N4 C26 C28 108.7(5) . . ?
N4 C26 C29 110.7(5) . . ?
C28 C26 C29 107.0(6) . . ?
N4 C26 C27 109.4(6) . . ?
C28 C26 C27 111.6(6) . . ?
C29 C26 C27 109.3(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N5 121.5(5) . . ?
O6 C29 C26 121.2(5) . . ?
N5 C29 C26 117.1(4) . . ?
N5 C30 C32 108.1(4) . . ?
N5 C30 C31 110.6(5) . . ?
C32 C30 C31 111.6(5) . . ?
N5 C30 C33 109.0(4) . . ?
C32 C30 C33 106.7(5) . . ?
C31 C30 C33 110.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 N6 125.1(6) . . ?
O7 C33 C30 120.6(6) . . ?
N6 C33 C30 114.1(5) . . ?
C41 O8 C40 116.6(5) . . ?
C41 N7 C42 119.7(4) . . ?
C41 N7 H7N 126(3) . . ?
C42 N7 H7N 114(3) . . ?
C50 N8 C51 123.2(4) . . ?
C50 N8 H8N 121(3) . . ?
C51 N8 H8N 115(3) . . ?
C54 N9 C55 122.5(4) . . ?
C54 N9 H9N 121(4) . . ?
C55 N9 H9N 116(4) . . ?
C58 N10 C59 123.6(5) . . ?
C58 N10 H10N 117(4) . . ?
C59 N10 H10N 119(4) . . ?
C62 N11 C63 121.8(4) . . ?
C62 N11 H11N 108(4) . . ?
C63 N11 H11N 128(4) . . ?
C66 N12 H12L 47(4) . . ?
C66 N12 H12M 121(3) . . ?
H12L N12 H12M 103(4) . . ?
C39 C34 C35 117.8(5) . . ?
C39 C34 C40 120.9(6) . . ?
C35 C34 C40 121.3(6) . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 122.2(6) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 118.9(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 119.5(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 121.4(6) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O8 C40 C34 111.0(5) . . ?
O8 C40 H40A 109.4 . . ?
C34 C40 H40A 109.4 . . ?
O8 C40 H40B 109.4 . . ?
C34 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O9 C41 N7 125.3(5) . . ?
O9 C41 O8 123.5(5) . . ?
N7 C41 O8 111.2(5) . . ?
N7 C42 C43 110.9(4) . . ?
N7 C42 C50 113.0(4) . . ?
C43 C42 C50 109.4(4) . . ?
N7 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C50 C42 H42 107.8 . . ?
C44 C43 C42 115.3(4) . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C49 C44 C45 117.9(6) . . ?
C49 C44 C43 121.6(5) . . ?
C45 C44 C43 120.5(5) . . ?
C44 C45 C46 118.3(7) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C47 C46 C45 120.9(6) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 118.9(7) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 120.6(8) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 123.2(7) . . ?
C44 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
O10 C50 N8 123.0(5) . . ?
O10 C50 C42 119.9(4) . . ?
N8 C50 C42 117.1(4) . . ?
N8 C51 C53 111.3(4) . . ?
N8 C51 C52 107.7(4) . . ?
C53 C51 C52 110.8(4) . . ?
N8 C51 C54 109.3(4) . . ?
C53 C51 C54 110.6(4) . . ?
C52 C51 C54 106.9(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O11 C54 N9 122.5(5) . . ?
O11 C54 C51 119.8(5) . . ?
N9 C54 C51 117.6(4) . . ?
N9 C55 C57 110.4(5) . . ?
N9 C55 C56 107.1(4) . . ?
C57 C55 C56 109.5(5) . . ?
N9 C55 C58 110.7(5) . . ?
C57 C55 C58 112.2(5) . . ?
C56 C55 C58 106.7(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 N10 122.9(7) . . ?
O12 C58 C55 120.1(6) . . ?
N10 C58 C55 116.8(5) . . ?
N10 C59 C60 108.5(4) . . ?
N10 C59 C61 111.4(5) . . ?
C60 C59 C61 110.9(6) . . ?
N10 C59 C62 109.8(5) . . ?
C60 C59 C62 107.6(5) . . ?
C61 C59 C62 108.6(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 C62 N11 118.6(5) . . ?
O13 C62 C59 122.5(5) . . ?
N11 C62 C59 118.5(5) . . ?
N11 C63 C64 108.7(4) . . ?
N11 C63 C66 108.0(5) . . ?
C64 C63 C66 107.9(5) . . ?
N11 C63 C65 110.5(5) . . ?
C64 C63 C65 111.2(5) . . ?
C66 C63 C65 110.4(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O14 C66 N12 123.1(6) . . ?
O14 C66 C63 122.8(6) . . ?
N12 C66 C63 113.6(5) . . ?
O14 C66 H12L 105(3) . . ?
N12 C66 H12L 35.4(13) . . ?
C63 C66 H12L 117(3) . . ?
C74 O15 C73 116.7(5) . . ?
C74 N13 C75 120.1(4) . . ?
C74 N13 H13N 130(3) . . ?
C75 N13 H13N 109(3) . . ?
C83 N14 C84 123.4(4) . . ?
C83 N14 H14N 120(3) . . ?
C84 N14 H14N 117(3) . . ?
C87 N15 C88 122.2(5) . . ?
C87 N15 H15N 113(3) . . ?
C88 N15 H15N 124(3) . . ?
C91 N16 C92 123.8(5) . . ?
C91 N16 H16N 111(4) . . ?
C92 N16 H16N 125(4) . . ?
C95 N17 C96 120.7(4) . . ?
C95 N17 H17N 124(3) . . ?
C96 N17 H17N 115(3) . . ?
C99 N18 H18L 118(3) . . ?
C99 N18 H18M 117(2) . . ?
H18L N18 H18M 99(3) . . ?
C68 C67 C72 117.7(5) . . ?
C68 C67 C73 119.9(6) . . ?
C72 C67 C73 122.4(6) . . ?
C69 C68 C67 121.9(6) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 119.7(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C71 119.0(6) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C72 C71 C70 120.5(6) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 120.9(5) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
O15 C73 C67 111.2(5) . . ?
O15 C73 H73A 109.4 . . ?
C67 C73 H73A 109.4 . . ?
O15 C73 H73B 109.4 . . ?
C67 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O16 C74 N13 123.8(5) . . ?
O16 C74 O15 125.2(5) . . ?
N13 C74 O15 111.0(5) . . ?
N13 C75 C76 111.4(4) . . ?
N13 C75 C83 112.6(4) . . ?
C76 C75 C83 109.9(4) . . ?
N13 C75 H75 107.6 . . ?
C76 C75 H75 107.6 . . ?
C83 C75 H75 107.6 . . ?
C77 C76 C75 114.1(4) . . ?
C77 C76 H76A 108.7 . . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 . . ?
C75 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C78 C77 C82 117.4(5) . . ?
C78 C77 C76 121.5(4) . . ?
C82 C77 C76 121.1(4) . . ?
C77 C78 C79 121.5(4) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C80 C79 C78 120.3(5) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 118.7(5) . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C80 C81 C82 121.2(5) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C81 C82 C77 120.8(5) . . ?
C81 C82 H82 119.6 . . ?
C77 C82 H82 119.6 . . ?
O17 C83 N14 122.9(5) . . ?
O17 C83 C75 119.4(4) . . ?
N14 C83 C75 117.7(4) . . ?
N14 C84 C85 111.1(4) . . ?
N14 C84 C86 107.5(4) . . ?
C85 C84 C86 111.0(5) . . ?
N14 C84 C87 110.1(4) . . ?
C85 C84 C87 110.3(4) . . ?
C86 C84 C87 106.6(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O18 C87 N15 123.6(5) . . ?
O18 C87 C84 119.4(5) . . ?
N15 C87 C84 117.0(4) . . ?
N15 C88 C91 110.8(4) . . ?
N15 C88 C90 108.1(5) . . ?
C91 C88 C90 107.3(5) . . ?
N15 C88 C89 109.1(5) . . ?
C91 C88 C89 110.5(5) . . ?
C90 C88 C89 111.0(5) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O19 C91 N16 122.2(6) . . ?
O19 C91 C88 120.0(6) . . ?
N16 C91 C88 117.8(5) . . ?
N16 C92 C95 110.2(5) . . ?
N16 C92 C93 111.3(6) . . ?
C95 C92 C93 108.7(5) . . ?
N16 C92 C94 107.3(5) . . ?
C95 C92 C94 106.8(5) . . ?
C93 C92 C94 112.4(6) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O20 C95 N17 120.3(5) . . ?
O20 C95 C92 121.4(5) . . ?
N17 C95 C92 118.0(5) . . ?
N17 C96 C99 110.2(4) . . ?
N17 C96 C98 107.3(4) . . ?
C99 C96 C98 109.0(4) . . ?
N17 C96 C97 109.5(4) . . ?
C99 C96 C97 109.1(4) . . ?
C98 C96 C97 111.6(4) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O21 C99 N18 122.5(5) . . ?
O21 C99 C96 123.9(5) . . ?
N18 C99 C96 113.3(4) . . ?
C107 O22 C106 114.8(4) . . ?
C107 N19 C108 122.4(4) . . ?
C107 N19 H19N 119(3) . . ?
C108 N19 H19N 119(3) . . ?
C116 N20 C117 123.4(4) . . ?
C116 N20 H20N 118(3) . . ?
C117 N20 H20N 116(3) . . ?
C120 N21 C121 121.8(4) . . ?
C120 N21 H21N 126(3) . . ?
C121 N21 H21N 108(3) . . ?
C124 N22 C125 122.3(4) . . ?
C124 N22 H22N 128(3) . . ?
C125 N22 H22N 108(3) . . ?
C128 N23 C129 121.4(4) . . ?
C128 N23 H23N 116(3) . . ?
C129 N23 H23N 114(3) . . ?
C132 N24 H24L 105(3) . . ?
C132 N24 H24M 116(2) . . ?
H24L N24 H24M 96(3) . . ?
C105 C100 C101 119.3(5) . . ?
C105 C100 C106 120.5(5) . . ?
C101 C100 C106 120.2(5) . . ?
C102 C101 C100 119.3(5) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C103 C102 C101 120.9(5) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C104 C103 C102 120.0(5) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0(6) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C100 C105 C104 120.5(5) . . ?
C100 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
O22 C106 C100 111.6(4) . . ?
O22 C106 H10C 109.3 . . ?
C100 C106 H10C 109.3 . . ?
O22 C106 H10D 109.3 . . ?
C100 C106 H10D 109.3 . . ?
H10C C106 H10D 108.0 . . ?
O23 C107 N19 126.2(5) . . ?
O23 C107 O22 123.2(5) . . ?
N19 C107 O22 110.6(5) . . ?
N19 C108 C109 113.6(4) . . ?
N19 C108 C116 112.3(4) . . ?
C109 C108 C116 110.6(4) . . ?
N19 C108 H108 106.6 . . ?
C109 C108 H108 106.6 . . ?
C116 C108 H108 106.6 . . ?
C110 C109 C108 112.4(4) . . ?
C110 C109 H10E 109.1 . . ?
C108 C109 H10E 109.1 . . ?
C110 C109 H10F 109.1 . . ?
C108 C109 H10F 109.1 . . ?
H10E C109 H10F 107.8 . . ?
C115 C110 C111 117.6(5) . . ?
C115 C110 C109 120.1(5) . . ?
C111 C110 C109 122.3(5) . . ?
C110 C111 C112 121.0(7) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 H111 119.5 . . ?
C113 C112 C111 120.5(7) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 118.0(7) . . ?
C114 C113 H113 121.0 . . ?
C112 C113 H113 121.0 . . ?
C113 C114 C115 122.1(7) . . ?
C113 C114 H114 118.9 . . ?
C115 C114 H114 118.9 . . ?
C110 C115 C114 120.7(6) . . ?
C110 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
O24 C116 N20 122.4(5) . . ?
O24 C116 C108 122.2(5) . . ?
N20 C116 C108 115.4(4) . . ?
N20 C117 C119 111.1(4) . . ?
N20 C117 C118 107.6(5) . . ?
C119 C117 C118 110.7(5) . . ?
N20 C117 C120 110.5(4) . . ?
C119 C117 C120 109.8(4) . . ?
C118 C117 C120 107.0(4) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
O25 C120 N21 122.9(5) . . ?
O25 C120 C117 119.1(5) . . ?
N21 C120 C117 117.8(5) . . ?
N21 C121 C123 109.8(5) . . ?
N21 C121 C122 108.7(4) . . ?
C123 C121 C122 110.9(5) . . ?
N21 C121 C124 110.5(4) . . ?
C123 C121 C124 110.1(4) . . ?
C122 C121 C124 106.9(5) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
O26 C124 N22 123.4(5) . . ?
O26 C124 C121 119.9(5) . . ?
N22 C124 C121 116.5(4) . . ?
N22 C125 C126 110.0(4) . . ?
N22 C125 C127 108.3(4) . . ?
C126 C125 C127 110.5(4) . . ?
N22 C125 C128 109.8(4) . . ?
C126 C125 C128 109.9(4) . . ?
C127 C125 C128 108.2(4) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C127 H12J 109.5 . . ?
C125 C127 H12K 109.5 . . ?
H12J C127 H12K 109.5 . . ?
C125 C127 H12Z 109.5 . . ?
H12J C127 H12Z 109.5 . . ?
H12K C127 H12Z 109.5 . . ?
O27 C128 N23 121.5(5) . . ?
O27 C128 C125 120.1(5) . . ?
N23 C128 C125 118.4(4) . . ?
N23 C129 C132 111.0(4) . . ?
N23 C129 C131 109.7(4) . . ?
C132 C129 C131 110.2(4) . . ?
N23 C129 C130 107.6(4) . . ?
C132 C129 C130 107.5(5) . . ?
C131 C129 C130 110.8(5) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
O28 C132 N24 124.4(5) . . ?
O28 C132 C129 122.7(5) . . ?
N24 C132 C129 112.6(5) . . ?

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
C6 C1 C2 C3 -1.3(9) . . . . ?
C7 C1 C2 C3 -179.1(6) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
C7 C1 C6 C5 178.9(6) . . . . ?
C8 O1 C7 C1 -74.2(6) . . . . ?
C6 C1 C7 O1 134.1(6) . . . . ?
C2 C1 C7 O1 -48.2(7) . . . . ?
C9 N1 C8 O2 -3.0(8) . . . . ?
C9 N1 C8 O1 174.2(4) . . . . ?
C7 O1 C8 O2 -19.2(7) . . . . ?
C7 O1 C8 N1 163.6(4) . . . . ?
C8 N1 C9 C10 -78.4(6) . . . . ?
C8 N1 C9 C17 48.8(6) . . . . ?
N1 C9 C10 C11 -65.5(6) . . . . ?
C17 C9 C10 C11 166.6(4) . . . . ?
C9 C10 C11 C16 137.7(5) . . . . ?
C9 C10 C11 C12 -45.4(7) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C15 C16 C11 -1.3(9) . . . . ?
C12 C11 C16 C15 1.2(8) . . . . ?
C10 C11 C16 C15 178.3(5) . . . . ?
C18 N2 C17 O3 -5.7(8) . . . . ?
C18 N2 C17 C9 172.8(4) . . . . ?
N1 C9 C17 O3 -140.4(5) . . . . ?
C10 C9 C17 O3 -11.9(7) . . . . ?
N1 C9 C17 N2 41.1(6) . . . . ?
C10 C9 C17 N2 169.6(4) . . . . ?
C17 N2 C18 C19 -68.8(6) . . . . ?
C17 N2 C18 C20 169.8(5) . . . . ?
C17 N2 C18 C21 53.5(7) . . . . ?
C22 N3 C21 O4 -3.4(8) . . . . ?
C22 N3 C21 C18 174.3(5) . . . . ?
N2 C18 C21 O4 -147.4(5) . . . . ?
C19 C18 C21 O4 -24.4(7) . . . . ?
C20 C18 C21 O4 95.6(6) . . . . ?
N2 C18 C21 N3 34.8(7) . . . . ?
C19 C18 C21 N3 157.8(5) . . . . ?
C20 C18 C21 N3 -82.2(6) . . . . ?
C21 N3 C22 C23 172.5(5) . . . . ?
C21 N3 C22 C25 54.7(7) . . . . ?
C21 N3 C22 C24 -66.6(7) . . . . ?
C26 N4 C25 O5 0.6(9) . . . . ?
C26 N4 C25 C22 175.6(5) . . . . ?
N3 C22 C25 O5 -150.1(5) . . . . ?
C23 C22 C25 O5 92.6(7) . . . . ?
C24 C22 C25 O5 -28.8(8) . . . . ?
N3 C22 C25 N4 34.9(7) . . . . ?
C23 C22 C25 N4 -82.5(6) . . . . ?
C24 C22 C25 N4 156.2(5) . . . . ?
C25 N4 C26 C28 171.4(6) . . . . ?
C25 N4 C26 C29 54.0(7) . . . . ?
C25 N4 C26 C27 -66.5(7) . . . . ?
C30 N5 C29 O6 1.0(9) . . . . ?
C30 N5 C29 C26 175.2(5) . . . . ?
N4 C26 C29 O6 -147.7(6) . . . . ?
C28 C26 C29 O6 94.0(7) . . . . ?
C27 C26 C29 O6 -27.1(9) . . . . ?
N4 C26 C29 N5 38.1(8) . . . . ?
C28 C26 C29 N5 -80.3(7) . . . . ?
C27 C26 C29 N5 158.7(6) . . . . ?
C29 N5 C30 C32 -158.1(5) . . . . ?
C29 N5 C30 C31 79.5(6) . . . . ?
C29 N5 C30 C33 -42.4(7) . . . . ?
N5 C30 C33 O7 135.8(5) . . . . ?
C32 C30 C33 O7 -107.6(6) . . . . ?
C31 C30 C33 O7 13.9(8) . . . . ?
N5 C30 C33 N6 -48.7(6) . . . . ?
C32 C30 C33 N6 67.8(6) . . . . ?
C31 C30 C33 N6 -170.6(5) . . . . ?
C39 C34 C35 C36 -0.1(9) . . . . ?
C40 C34 C35 C36 179.0(6) . . . . ?
C34 C35 C36 C37 -1.3(11) . . . . ?
C35 C36 C37 C38 0.9(10) . . . . ?
C36 C37 C38 C39 0.9(11) . . . . ?
C35 C34 C39 C38 1.9(10) . . . . ?
C40 C34 C39 C38 -177.3(7) . . . . ?
C37 C38 C39 C34 -2.4(12) . . . . ?
C41 O8 C40 C34 80.4(6) . . . . ?
C39 C34 C40 O8 -127.0(6) . . . . ?
C35 C34 C40 O8 53.8(8) . . . . ?
C42 N7 C41 O9 4.9(7) . . . . ?
C42 N7 C41 O8 -175.7(4) . . . . ?
C40 O8 C41 O9 4.2(7) . . . . ?
C40 O8 C41 N7 -175.1(4) . . . . ?
C41 N7 C42 C43 174.8(4) . . . . ?
C41 N7 C42 C50 -61.9(6) . . . . ?
N7 C42 C43 C44 -65.6(5) . . . . ?
C50 C42 C43 C44 169.0(4) . . . . ?
C42 C43 C44 C49 -55.1(7) . . . . ?
C42 C43 C44 C45 124.6(6) . . . . ?
C49 C44 C45 C46 -0.1(9) . . . . ?
C43 C44 C45 C46 -179.8(6) . . . . ?
C44 C45 C46 C47 -3.0(11) . . . . ?
C45 C46 C47 C48 3.7(12) . . . . ?
C46 C47 C48 C49 -1.2(13) . . . . ?
C45 C44 C49 C48 2.7(11) . . . . ?
C43 C44 C49 C48 -177.7(7) . . . . ?
C47 C48 C49 C44 -2.1(13) . . . . ?
C51 N8 C50 O10 1.3(8) . . . . ?
C51 N8 C50 C42 -178.1(4) . . . . ?
N7 C42 C50 O10 152.6(4) . . . . ?
C43 C42 C50 O10 -83.3(5) . . . . ?
N7 C42 C50 N8 -28.0(6) . . . . ?
C43 C42 C50 N8 96.1(5) . . . . ?
C50 N8 C51 C53 68.9(6) . . . . ?
C50 N8 C51 C52 -169.4(5) . . . . ?
C50 N8 C51 C54 -53.5(6) . . . . ?
C55 N9 C54 O11 0.4(8) . . . . ?
C55 N9 C54 C51 -177.4(4) . . . . ?
N8 C51 C54 O11 151.0(4) . . . . ?
C53 C51 C54 O11 28.1(6) . . . . ?
C52 C51 C54 O11 -92.6(5) . . . . ?
N8 C51 C54 N9 -31.1(6) . . . . ?
C53 C51 C54 N9 -154.0(5) . . . . ?
C52 C51 C54 N9 85.3(5) . . . . ?
C54 N9 C55 C57 70.5(7) . . . . ?
C54 N9 C55 C56 -170.4(5) . . . . ?
C54 N9 C55 C58 -54.5(6) . . . . ?
C59 N10 C58 O12 0.7(9) . . . . ?
C59 N10 C58 C55 -174.2(5) . . . . ?
N9 C55 C58 O12 151.3(5) . . . . ?
C57 C55 C58 O12 27.4(8) . . . . ?
C56 C55 C58 O12 -92.5(6) . . . . ?
N9 C55 C58 N10 -33.7(7) . . . . ?
C57 C55 C58 N10 -157.5(5) . . . . ?
C56 C55 C58 N10 82.6(6) . . . . ?
C58 N10 C59 C60 -174.6(6) . . . . ?
C58 N10 C59 C61 63.0(7) . . . . ?
C58 N10 C59 C62 -57.3(7) . . . . ?
C63 N11 C62 O13 -6.5(9) . . . . ?
C63 N11 C62 C59 -178.6(6) . . . . ?
N10 C59 C62 O13 152.7(6) . . . . ?
C60 C59 C62 O13 -89.4(7) . . . . ?
C61 C59 C62 O13 30.8(9) . . . . ?
N10 C59 C62 N11 -35.4(8) . . . . ?
C60 C59 C62 N11 82.5(7) . . . . ?
C61 C59 C62 N11 -157.4(6) . . . . ?
C62 N11 C63 C64 162.1(6) . . . . ?
C62 N11 C63 C66 45.2(7) . . . . ?
C62 N11 C63 C65 -75.6(7) . . . . ?
N11 C63 C66 O14 -137.2(6) . . . . ?
C64 C63 C66 O14 105.4(6) . . . . ?
C65 C63 C66 O14 -16.3(8) . . . . ?
N11 C63 C66 N12 50.4(6) . . . . ?
C64 C63 C66 N12 -67.0(6) . . . . ?
C65 C63 C66 N12 171.3(5) . . . . ?
C72 C67 C68 C69 0.5(8) . . . . ?
C73 C67 C68 C69 178.2(6) . . . . ?
C67 C68 C69 C70 -1.0(10) . . . . ?
C68 C69 C70 C71 -0.9(10) . . . . ?
C69 C70 C71 C72 3.4(10) . . . . ?
C70 C71 C72 C67 -4.1(9) . . . . ?
C68 C67 C72 C71 2.1(8) . . . . ?
C73 C67 C72 C71 -175.6(5) . . . . ?
C74 O15 C73 C67 90.0(6) . . . . ?
C68 C67 C73 O15 64.3(7) . . . . ?
C72 C67 C73 O15 -118.0(6) . . . . ?
C75 N13 C74 O16 -0.6(8) . . . . ?
C75 N13 C74 O15 -178.3(4) . . . . ?
C73 O15 C74 O16 6.6(8) . . . . ?
C73 O15 C74 N13 -175.8(4) . . . . ?
C74 N13 C75 C76 177.0(4) . . . . ?
C74 N13 C75 C83 -59.0(6) . . . . ?
N13 C75 C76 C77 -63.3(5) . . . . ?
C83 C75 C76 C77 171.2(4) . . . . ?
C75 C76 C77 C78 -60.2(6) . . . . ?
C75 C76 C77 C82 120.4(5) . . . . ?
C82 C77 C78 C79 -3.1(7) . . . . ?
C76 C77 C78 C79 177.5(5) . . . . ?
C77 C78 C79 C80 2.2(8) . . . . ?
C78 C79 C80 C81 -1.2(8) . . . . ?
C79 C80 C81 C82 1.2(8) . . . . ?
C80 C81 C82 C77 -2.2(8) . . . . ?
C78 C77 C82 C81 3.1(7) . . . . ?
C76 C77 C82 C81 -177.5(5) . . . . ?
C84 N14 C83 O17 0.3(8) . . . . ?
C84 N14 C83 C75 -179.3(4) . . . . ?
N13 C75 C83 O17 150.6(4) . . . . ?
C76 C75 C83 O17 -84.7(5) . . . . ?
N13 C75 C83 N14 -29.8(6) . . . . ?
C76 C75 C83 N14 94.9(5) . . . . ?
C83 N14 C84 C85 70.0(6) . . . . ?
C83 N14 C84 C86 -168.4(5) . . . . ?
C83 N14 C84 C87 -52.5(6) . . . . ?
C88 N15 C87 O18 0.5(8) . . . . ?
C88 N15 C87 C84 -177.5(5) . . . . ?
N14 C84 C87 O18 148.4(5) . . . . ?
C85 C84 C87 O18 25.5(7) . . . . ?
C86 C84 C87 O18 -95.2(6) . . . . ?
N14 C84 C87 N15 -33.5(6) . . . . ?
C85 C84 C87 N15 -156.4(5) . . . . ?
C86 C84 C87 N15 82.9(6) . . . . ?
C87 N15 C88 C91 -54.3(7) . . . . ?
C87 N15 C88 C90 -171.7(5) . . . . ?
C87 N15 C88 C89 67.6(7) . . . . ?
C92 N16 C91 O19 2.4(9) . . . . ?
C92 N16 C91 C88 -175.4(5) . . . . ?
N15 C88 C91 O19 150.9(5) . . . . ?
C90 C88 C91 O19 -91.3(7) . . . . ?
C89 C88 C91 O19 29.9(8) . . . . ?
N15 C88 C91 N16 -31.2(8) . . . . ?
C90 C88 C91 N16 86.6(6) . . . . ?
C89 C88 C91 N16 -152.2(6) . . . . ?
C91 N16 C92 C95 -59.9(7) . . . . ?
C91 N16 C92 C93 60.8(8) . . . . ?
C91 N16 C92 C94 -175.9(6) . . . . ?
C96 N17 C95 O20 -12.4(8) . . . . ?
C96 N17 C95 C92 173.0(5) . . . . ?
N16 C92 C95 O20 155.6(5) . . . . ?
C93 C92 C95 O20 33.3(8) . . . . ?
C94 C92 C95 O20 -88.2(6) . . . . ?
N16 C92 C95 N17 -30.0(7) . . . . ?
C93 C92 C95 N17 -152.2(6) . . . . ?
C94 C92 C95 N17 86.3(6) . . . . ?
C95 N17 C96 C99 51.6(6) . . . . ?
C95 N17 C96 C98 170.2(4) . . . . ?
C95 N17 C96 C97 -68.5(6) . . . . ?
N17 C96 C99 O21 -138.0(5) . . . . ?
C98 C96 C99 O21 104.4(6) . . . . ?
C97 C96 C99 O21 -17.7(7) . . . . ?
N17 C96 C99 N18 48.6(6) . . . . ?
C98 C96 C99 N18 -69.0(6) . . . . ?
C97 C96 C99 N18 168.9(4) . . . . ?
C105 C100 C101 C102 -0.8(8) . . . . ?
C106 C100 C101 C102 178.6(5) . . . . ?
C100 C101 C102 C103 1.8(9) . . . . ?
C101 C102 C103 C104 -1.7(9) . . . . ?
C102 C103 C104 C105 0.6(9) . . . . ?
C101 C100 C105 C104 -0.2(8) . . . . ?
C106 C100 C105 C104 -179.6(5) . . . . ?
C103 C104 C105 C100 0.3(9) . . . . ?
C107 O22 C106 C100 -84.3(5) . . . . ?
C105 C100 C106 O22 125.7(5) . . . . ?
C101 C100 C106 O22 -53.7(7) . . . . ?
C108 N19 C107 O23 -7.1(8) . . . . ?
C108 N19 C107 O22 172.6(4) . . . . ?
C106 O22 C107 O23 -17.0(7) . . . . ?
C106 O22 C107 N19 163.2(4) . . . . ?
C107 N19 C108 C109 -75.5(6) . . . . ?
C107 N19 C108 C116 51.0(6) . . . . ?
N19 C108 C109 C110 -57.6(6) . . . . ?
C116 C108 C109 C110 175.1(4) . . . . ?
C108 C109 C110 C115 105.7(6) . . . . ?
C108 C109 C110 C111 -73.8(7) . . . . ?
C115 C110 C111 C112 0.5(10) . . . . ?
C109 C110 C111 C112 180.0(6) . . . . ?
C110 C111 C112 C113 -1.4(13) . . . . ?
C111 C112 C113 C114 1.7(13) . . . . ?
C112 C113 C114 C115 -1.2(12) . . . . ?
C111 C110 C115 C114 0.0(9) . . . . ?
C109 C110 C115 C114 -179.5(5) . . . . ?
C113 C114 C115 C110 0.4(10) . . . . ?
C117 N20 C116 O24 -5.2(8) . . . . ?
C117 N20 C116 C108 175.9(4) . . . . ?
N19 C108 C116 O24 -137.3(5) . . . . ?
C109 C108 C116 O24 -9.2(7) . . . . ?
N19 C108 C116 N20 41.6(6) . . . . ?
C109 C108 C116 N20 169.7(4) . . . . ?
C116 N20 C117 C119 -69.0(6) . . . . ?
C116 N20 C117 C118 169.6(5) . . . . ?
C116 N20 C117 C120 53.1(7) . . . . ?
C121 N21 C120 O25 0.7(8) . . . . ?
C121 N21 C120 C117 175.1(5) . . . . ?
N20 C117 C120 O25 -148.1(5) . . . . ?
C119 C117 C120 O25 -25.2(7) . . . . ?
C118 C117 C120 O25 95.1(6) . . . . ?
N20 C117 C120 N21 37.3(6) . . . . ?
C119 C117 C120 N21 160.2(5) . . . . ?
C118 C117 C120 N21 -79.6(6) . . . . ?
C120 N21 C121 C123 -67.1(6) . . . . ?
C120 N21 C121 C122 171.5(5) . . . . ?
C120 N21 C121 C124 54.5(7) . . . . ?
C125 N22 C124 O26 2.0(8) . . . . ?
C125 N22 C124 C121 176.9(5) . . . . ?
N21 C121 C124 O26 -151.9(5) . . . . ?
C123 C121 C124 O26 -30.4(7) . . . . ?
C122 C121 C124 O26 90.0(6) . . . . ?
N21 C121 C124 N22 33.1(7) . . . . ?
C123 C121 C124 N22 154.5(5) . . . . ?
C122 C121 C124 N22 -85.0(6) . . . . ?
C124 N22 C125 C126 -63.9(6) . . . . ?
C124 N22 C125 C127 175.2(5) . . . . ?
C124 N22 C125 C128 57.2(6) . . . . ?
C129 N23 C128 O27 15.2(7) . . . . ?
C129 N23 C128 C125 -168.7(4) . . . . ?
N22 C125 C128 O27 -154.5(4) . . . . ?
C126 C125 C128 O27 -33.3(6) . . . . ?
C127 C125 C128 O27 87.5(5) . . . . ?
N22 C125 C128 N23 29.2(6) . . . . ?
C126 C125 C128 N23 150.4(4) . . . . ?
C127 C125 C128 N23 -88.7(5) . . . . ?
C128 N23 C129 C132 -50.9(6) . . . . ?
C128 N23 C129 C131 71.1(6) . . . . ?
C128 N23 C129 C130 -168.3(5) . . . . ?
N23 C129 C132 O28 133.9(5) . . . . ?
C131 C129 C132 O28 12.1(8) . . . . ?
C130 C129 C132 O28 -108.7(6) . . . . ?
N23 C129 C132 N24 -50.8(6) . . . . ?
C131 C129 C132 N24 -172.6(5) . . . . ?
C130 C129 C132 N24 66.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O6 0.88(2) 1.99(3) 2.737(5) 141(4) 1_455
N3 H3N O2 0.87(2) 2.27(3) 3.075(6) 153(5) .
N4 H4N O3 0.88(2) 2.16(2) 3.013(6) 166(5) .
N5 H5N O4 0.88(2) 2.26(3) 3.108(6) 160(5) .
N6 H6L O14 0.822(19) 1.86(2) 2.681(5) 173(4) 1_656
N7 H7N O13 0.87(2) 1.91(2) 2.762(5) 164(5) 1_655
N9 H9N O9 0.86(2) 2.31(2) 3.153(6) 168(5) .
N10 H10N O10 0.85(2) 2.18(3) 2.961(5) 152(5) .
N11 H11N N10 0.85(2) 2.28(5) 2.793(7) 118(4) .
N11 H11N O11 0.85(2) 2.31(3) 3.110(6) 155(5) .
N12 H12L O14 0.779(19) 1.78(5) 2.260(5) 119(5) .
N12 H12M O7 0.808(18) 1.86(2) 2.645(6) 165(4) 1_454
N13 H13N O20 0.847(19) 1.95(2) 2.773(5) 163(5) 1_455
N15 H15N O16 0.87(2) 2.40(3) 3.123(6) 141(4) .
N16 H16N O17 0.87(2) 2.20(3) 2.952(6) 144(4) .
N16 H16N N15 0.87(2) 2.32(5) 2.763(6) 111(4) .
N17 H17N O18 0.889(19) 2.19(3) 3.029(5) 157(4) .
N18 H18L O11 0.821(19) 1.90(2) 2.708(5) 168(4) 1_655
N19 H19N O27 0.86(2) 1.94(3) 2.736(5) 155(5) 1_655
N20 H20N O28 0.866(19) 2.52(4) 3.177(5) 133(4) 1_655
N21 H21N O23 0.87(2) 2.12(2) 2.996(6) 179(5) .
N22 H22N O24 0.865(19) 2.14(2) 3.002(5) 173(4) .
N23 H23N O25 0.89(2) 2.13(2) 2.996(5) 163(4) .
N24 H24L O4 0.807(19) 1.91(3) 2.679(5) 159(4) 1_545
N24 H24M O27 0.842(17) 2.62(3) 3.011(5) 110(2) .

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_s3800na
_audit_block_doi                 10.5517/cc123lyq
_database_code_depnum_ccdc_archive 'CCDC 986573'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201403626 2014
_audit_update_record             
;
2014-02-12 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_date             
; 
'Mon Mar 11 12:19:30 2013' 
;
_audit_creation_method           
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_chemical_formula_sum            'C19 H36 N8 O6'
_chemical_formula_weight         472.56

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'


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

_cell_length_a                   8.5578(6)
_cell_length_b                   10.4202(9)
_cell_length_c                   15.1810(11)
_cell_angle_alpha                71.838(7)
_cell_angle_beta                 82.558(6)
_cell_angle_gamma                74.669(7)
_cell_volume                     1238.90(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    0.797
_diffrn_ambient_temperature      100(2)
_reflns_number_total             4630
_reflns_number_gt                4182
_reflns_threshold_expression     >2sigma(I)
_cell_measurement_reflns_used    7680
_cell_measurement_theta_min      3.0651
_cell_measurement_theta_max      74.0840
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_absorpt_correction_T_min  0.58868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_number            9925
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.0651
_diffrn_reflns_theta_max         74.0840
_diffrn_orient_matrix_UB_11      0.0803055000
_diffrn_orient_matrix_UB_12      0.1239839000
_diffrn_orient_matrix_UB_13      -0.0366767000
_diffrn_orient_matrix_UB_21      0.0398661000
_diffrn_orient_matrix_UB_22      -0.0309699000
_diffrn_orient_matrix_UB_23      -0.0943029000
_diffrn_orient_matrix_UB_31      -0.1639997000
_diffrn_orient_matrix_UB_32      0.0965901000
_diffrn_orient_matrix_UB_33      -0.0346164000
_diffrn_measurement_details      
; 
#__ type_ start__ end____ width___ exp.time_ 
  1 omega  156.56  228.57   2.0003    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      113.0000   73.8669  169.2088 36 
  
#__ type_ start__ end____ width___ exp.time_ 
  2 omega   84.61  264.61   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      112.0000   73.8669  329.2088 90 
  
#__ type_ start__ end____ width___ exp.time_ 
  3 omega  108.64  210.64   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      111.0000   73.8669  254.2100 51 
  
#__ type_ start__ end____ width___ exp.time_ 
  4 omega  103.02  175.02   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      110.0000   73.8669  179.2094 36 
  
#__ type_ start__ end____ width___ exp.time_ 
  5 omega  154.58  244.58   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      110.0000   73.8669   54.2081 45 
  
#__ type_ start__ end____ width___ exp.time_ 
  6 omega  104.81  224.81   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      105.0000   73.8669  129.2088 60 
  
#__ type_ start__ end____ width___ exp.time_ 
  7 omega  101.71  263.71   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      105.0000   73.8669  219.2088 81 
  
#__ type_ start__ end____ width___ exp.time_ 
  8 phi    154.21  240.18   1.9994    6.0000 
omega____ theta____ kappa____ phi______ frames 
 100.6894  103.0000   73.8669     -     43 
  
#__ type_ start__ end____ width___ exp.time_ 
  9 omega  109.40  243.40   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
    -      100.0000   73.8669  299.2100 67 
  
#__ type_ start__ end____ width___ exp.time_ 
 10 phi    215.60  287.60   2.0000    6.0000 
omega____ theta____ kappa____ phi______ frames 
 117.7794   95.0000   73.8669     -     36 
  
#__ type_ start__ end____ width___ exp.time_ 
 11 phi    197.19  277.19   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
 100.4394   83.0000   73.8669     -     40 
  
#__ type_ start__ end____ width___ exp.time_ 
 12 omega  129.29  231.29   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
    -       75.0000   73.8669  -20.7900 51 
  
#__ type_ start__ end____ width___ exp.time_ 
 13 phi    172.06  280.06   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
 186.1494   70.0000   73.8669     -     54 
  
#__ type_ start__ end____ width___ exp.time_ 
 14 omega   57.95  203.95   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
    -       60.0000   73.8669  149.2088 73 
  
#__ type_ start__ end____ width___ exp.time_ 
 15 omega   82.21  154.21   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
    -       20.5000   73.8669   46.7094 36 
  
#__ type_ start__ end____ width___ exp.time_ 
 16 phi    126.18  196.18   2.0000    4.0000 
omega____ theta____ kappa____ phi______ frames 
 113.3794   -5.0000   73.8669     -     35 
  
#__ type_ start__ end____ width___ exp.time_ 
 17 phi    176.95  246.93   1.9994    4.0000 
omega____ theta____ kappa____ phi______ frames 
 324.5997  -12.0000   73.8669     -     35 
  
;
_diffrn_measurement_method       'ω and π scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_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)+(0.0683P)²+0.5489P] 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     SHELXL
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4630
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.74146(19) 0.84856(16) 0.06306(10) 0.0190(3) Uani 1 1 d . . .
C2 C 0.7911(2) 0.98656(17) 0.02692(12) 0.0270(4) Uani 1 1 d . . .
H2A H 0.8772 0.9812 -0.0220 0.040 Uiso 1 1 calc R . .
H2B H 0.8310 1.0062 0.0779 0.040 Uiso 1 1 calc R . .
H2C H 0.6972 1.0611 0.0017 0.040 Uiso 1 1 calc R . .
C3 C 0.5948(2) 0.85650(19) 0.13174(11) 0.0278(4) Uani 1 1 d . . .
H3A H 0.5050 0.9321 0.1023 0.042 Uiso 1 1 calc R . .
H3B H 0.6234 0.8742 0.1866 0.042 Uiso 1 1 calc R . .
H3C H 0.5617 0.7682 0.1505 0.042 Uiso 1 1 calc R . .
C4 C 0.87584(18) 0.72435(15) 0.11169(10) 0.0171(3) Uani 1 1 d . . .
C5 C 1.09822(18) 0.63546(15) 0.21904(10) 0.0179(3) Uani 1 1 d . . .
C6 C 1.16632(19) 0.69403(16) 0.28271(11) 0.0221(3) Uani 1 1 d . . .
H6A H 1.2209 0.7662 0.2449 0.033 Uiso 1 1 calc R . .
H6B H 1.2442 0.6191 0.3230 0.033 Uiso 1 1 calc R . .
H6C H 1.0774 0.7342 0.3210 0.033 Uiso 1 1 calc R . .
C7 C 1.23426(19) 0.58045(17) 0.15464(11) 0.0237(3) Uani 1 1 d . . .
H7A H 1.1902 0.5409 0.1154 0.035 Uiso 1 1 calc R . .
H7B H 1.3187 0.5084 0.1919 0.035 Uiso 1 1 calc R . .
H7C H 1.2810 0.6569 0.1154 0.035 Uiso 1 1 calc R . .
C8 C 1.02474(18) 0.51558(15) 0.28117(10) 0.0171(3) Uani 1 1 d . . .
C9 C 0.78734(19) 0.44435(16) 0.37445(10) 0.0189(3) Uani 1 1 d . . .
C10 C 0.6042(2) 0.50855(17) 0.37329(12) 0.0251(3) Uani 1 1 d . . .
H10A H 0.5786 0.5858 0.4007 0.038 Uiso 1 1 calc R . .
H10B H 0.5462 0.4378 0.4094 0.038 Uiso 1 1 calc R . .
H10C H 0.5707 0.5430 0.3091 0.038 Uiso 1 1 calc R . .
C11 C 0.8424(2) 0.39843(18) 0.47323(11) 0.0262(4) Uani 1 1 d . . .
H11A H 0.9582 0.3524 0.4740 0.039 Uiso 1 1 calc R . .
H11B H 0.7804 0.3335 0.5134 0.039 Uiso 1 1 calc R . .
H11C H 0.8241 0.4799 0.4959 0.039 Uiso 1 1 calc R . .
C12 C 0.81760(17) 0.31917(15) 0.33550(10) 0.0174(3) Uani 1 1 d . . .
C13 C 0.82212(19) 0.24521(15) 0.19466(10) 0.0190(3) Uani 1 1 d . . .
C14 C 0.6704(2) 0.18664(17) 0.22136(12) 0.0243(3) Uani 1 1 d . . .
H14A H 0.6646 0.1421 0.2885 0.036 Uiso 1 1 calc R . .
H14B H 0.6760 0.1179 0.1886 0.036 Uiso 1 1 calc R . .
H14C H 0.5735 0.2624 0.2041 0.036 Uiso 1 1 calc R . .
C15 C 0.8319(2) 0.31779(16) 0.08991(10) 0.0233(3) Uani 1 1 d . . .
H15A H 0.7342 0.3927 0.0730 0.035 Uiso 1 1 calc R . .
H15B H 0.8399 0.2502 0.0558 0.035 Uiso 1 1 calc R . .
H15C H 0.9278 0.3567 0.0741 0.035 Uiso 1 1 calc R . .
C16 C 0.97707(19) 0.12779(15) 0.21482(10) 0.0192(3) Uani 1 1 d . . .
C17 C 1.25698(19) 0.05693(16) 0.25768(11) 0.0209(3) Uani 1 1 d . . .
H17A H 1.3443 0.1069 0.2481 0.025 Uiso 1 1 calc R . .
H17B H 1.2772 0.0049 0.2111 0.025 Uiso 1 1 calc R . .
C18 C 1.26862(19) -0.04733(16) 0.35428(11) 0.0204(3) Uani 1 1 d . . .
C19 C 0.2472(3) 0.1470(2) 0.57784(16) 0.0433(5) Uani 1 1 d . . .
H19A H 0.1360 0.1347 0.5878 0.065 Uiso 1 1 calc R . .
H19B H 0.3224 0.0603 0.5726 0.065 Uiso 1 1 calc R . .
H19C H 0.2558 0.2217 0.5205 0.065 Uiso 1 1 calc R . .
N1 N 0.5682(2) 0.64814(17) -0.01148(12) 0.0374(4) Uani 1 1 d . . .
N2 N 0.63450(17) 0.72873(14) -0.01088(9) 0.0239(3) Uani 1 1 d . . .
N3 N 0.70302(17) 0.82425(14) -0.02254(9) 0.0218(3) Uani 1 1 d . . .
N4 N 0.97292(15) 0.74855(13) 0.16476(8) 0.0176(3) Uani 1 1 d . . .
N5 N 0.87016(16) 0.54931(13) 0.31357(9) 0.0176(3) Uani 1 1 d . . .
N6 N 0.81414(15) 0.34932(13) 0.24287(9) 0.0173(3) Uani 1 1 d . . .
N7 N 1.10379(16) 0.15839(14) 0.24047(9) 0.0184(3) Uani 1 1 d . . .
N8 N 1.14776(18) -0.02607(15) 0.41641(9) 0.0243(3) Uani 1 1 d . . .
O1 O 0.88369(13) 0.60767(11) 0.10556(7) 0.0198(2) Uani 1 1 d . . .
O2 O 1.10717(13) 0.39476(11) 0.30047(7) 0.0210(2) Uani 1 1 d . . .
O3 O 0.83273(13) 0.19961(11) 0.38762(7) 0.0201(2) Uani 1 1 d . . .
O4 O 0.98531(14) 0.01540(11) 0.20182(8) 0.0252(3) Uani 1 1 d . . .
O5 O 1.38824(14) -0.14600(12) 0.37145(8) 0.0273(3) Uani 1 1 d . . .
O6 O 0.28719(15) 0.18240(13) 0.65433(9) 0.0314(3) Uani 1 1 d . . .
H6D H 0.3884 0.1684 0.6548 0.047 Uiso 1 1 calc R . .
H6 H 0.813(3) 0.429(3) 0.2100(16) 0.033(6) Uiso 1 1 d . . .
H7 H 1.095(2) 0.236(2) 0.2467(14) 0.024(5) Uiso 1 1 d . . .
H4 H 0.959(2) 0.835(2) 0.1709(14) 0.024(5) Uiso 1 1 d . . .
H5 H 0.827(3) 0.633(2) 0.3107(14) 0.028(5) Uiso 1 1 d . . .
H8A H 1.061(3) 0.044(2) 0.4023(15) 0.032(5) Uiso 1 1 d . . .
H8B H 1.154(3) -0.085(2) 0.4747(16) 0.033(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.4903(19) . ?
C1 C2 1.523(2) . ?
C1 C3 1.526(2) . ?
C1 C4 1.543(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.2317(19) . ?
C4 N4 1.347(2) . ?
C5 N4 1.4741(19) . ?
C5 C7 1.530(2) . ?
C5 C6 1.532(2) . ?
C5 C8 1.540(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O2 1.2338(18) . ?
C8 N5 1.345(2) . ?
C9 N5 1.4706(19) . ?
C9 C11 1.522(2) . ?
C9 C10 1.533(2) . ?
C9 C12 1.543(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O3 1.2335(19) . ?
C12 N6 1.345(2) . ?
C13 N6 1.4697(19) . ?
C13 C14 1.533(2) . ?
C13 C15 1.535(2) . ?
C13 C16 1.537(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O4 1.2298(19) . ?
C16 N7 1.341(2) . ?
C17 N7 1.445(2) . ?
C17 C18 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.232(2) . ?
C18 N8 1.329(2) . ?
C19 O6 1.428(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1 N2 1.133(2) . ?
N2 N3 1.240(2) . ?
N4 H4 0.91(2) . ?
N5 H5 0.84(2) . ?
N6 H6 0.83(2) . ?
N7 H7 0.82(2) . ?
N8 H8A 0.89(2) . ?
N8 H8B 0.90(2) . ?
O6 H6D 0.8400 . ?

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
N3 C1 C2 103.56(12) . . ?
N3 C1 C3 111.53(13) . . ?
C2 C1 C3 111.58(14) . . ?
N3 C1 C4 108.60(12) . . ?
C2 C1 C4 114.49(13) . . ?
C3 C1 C4 107.10(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N4 123.02(14) . . ?
O1 C4 C1 119.64(13) . . ?
N4 C4 C1 117.17(13) . . ?
N4 C5 C7 110.59(12) . . ?
N4 C5 C6 107.83(12) . . ?
C7 C5 C6 110.04(13) . . ?
N4 C5 C8 110.99(12) . . ?
C7 C5 C8 109.67(12) . . ?
C6 C5 C8 107.65(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 N5 122.51(14) . . ?
O2 C8 C5 120.33(13) . . ?
N5 C8 C5 117.15(13) . . ?
N5 C9 C11 110.89(13) . . ?
N5 C9 C10 108.19(12) . . ?
C11 C9 C10 109.90(13) . . ?
N5 C9 C12 110.03(12) . . ?
C11 C9 C12 111.04(12) . . ?
C10 C9 C12 106.67(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 N6 122.47(14) . . ?
O3 C12 C9 121.18(13) . . ?
N6 C12 C9 116.17(13) . . ?
N6 C13 C14 109.90(13) . . ?
N6 C13 C15 107.59(12) . . ?
C14 C13 C15 110.33(13) . . ?
N6 C13 C16 111.93(12) . . ?
C14 C13 C16 110.87(13) . . ?
C15 C13 C16 106.11(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 N7 122.64(15) . . ?
O4 C16 C13 120.69(14) . . ?
N7 C16 C13 116.50(13) . . ?
N7 C17 C18 115.19(13) . . ?
N7 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N7 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
O5 C18 N8 123.09(15) . . ?
O5 C18 C17 119.29(14) . . ?
N8 C18 C17 117.63(14) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 N2 N3 171.56(16) . . ?
N2 N3 C1 116.38(13) . . ?
C4 N4 C5 121.58(13) . . ?
C4 N4 H4 120.7(13) . . ?
C5 N4 H4 117.6(13) . . ?
C8 N5 C9 122.22(13) . . ?
C8 N5 H5 118.8(15) . . ?
C9 N5 H5 117.1(14) . . ?
C12 N6 C13 123.65(13) . . ?
C12 N6 H6 119.4(16) . . ?
C13 N6 H6 116.9(16) . . ?
C16 N7 C17 120.86(13) . . ?
C16 N7 H7 119.9(14) . . ?
C17 N7 H7 119.2(14) . . ?
C18 N8 H8A 121.8(14) . . ?
C18 N8 H8B 119.1(14) . . ?
H8A N8 H8B 119(2) . . ?
C19 O6 H6D 109.5 . . ?

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
N3 C1 C4 O1 -31.43(18) . . . . ?
C2 C1 C4 O1 -146.59(14) . . . . ?
C3 C1 C4 O1 89.15(16) . . . . ?
N3 C1 C4 N4 153.10(13) . . . . ?
C2 C1 C4 N4 37.95(19) . . . . ?
C3 C1 C4 N4 -86.32(16) . . . . ?
N4 C5 C8 O2 149.33(13) . . . . ?
C7 C5 C8 O2 26.84(18) . . . . ?
C6 C5 C8 O2 -92.87(16) . . . . ?
N4 C5 C8 N5 -31.59(17) . . . . ?
C7 C5 C8 N5 -154.08(13) . . . . ?
C6 C5 C8 N5 86.20(15) . . . . ?
N5 C9 C12 O3 144.74(14) . . . . ?
C11 C9 C12 O3 21.6(2) . . . . ?
C10 C9 C12 O3 -98.14(16) . . . . ?
N5 C9 C12 N6 -40.08(18) . . . . ?
C11 C9 C12 N6 -163.22(14) . . . . ?
C10 C9 C12 N6 77.05(16) . . . . ?
N6 C13 C16 O4 160.53(13) . . . . ?
C14 C13 C16 O4 37.43(19) . . . . ?
C15 C13 C16 O4 -82.38(17) . . . . ?
N6 C13 C16 N7 -24.04(18) . . . . ?
C14 C13 C16 N7 -147.14(13) . . . . ?
C15 C13 C16 N7 93.05(15) . . . . ?
N7 C17 C18 O5 172.41(14) . . . . ?
N7 C17 C18 N8 -7.9(2) . . . . ?
N1 N2 N3 C1 166.9(11) . . . . ?
C2 C1 N3 N2 -168.97(14) . . . . ?
C3 C1 N3 N2 -48.85(19) . . . . ?
C4 C1 N3 N2 68.94(17) . . . . ?
O1 C4 N4 C5 0.7(2) . . . . ?
C1 C4 N4 C5 176.02(12) . . . . ?
C7 C5 N4 C4 68.69(17) . . . . ?
C6 C5 N4 C4 -170.95(13) . . . . ?
C8 C5 N4 C4 -53.27(18) . . . . ?
O2 C8 N5 C9 -0.2(2) . . . . ?
C5 C8 N5 C9 -179.21(12) . . . . ?
C11 C9 N5 C8 76.84(17) . . . . ?
C10 C9 N5 C8 -162.57(13) . . . . ?
C12 C9 N5 C8 -46.40(18) . . . . ?
O3 C12 N6 C13 2.2(2) . . . . ?
C9 C12 N6 C13 -172.90(13) . . . . ?
C14 C13 N6 C12 65.35(18) . . . . ?
C15 C13 N6 C12 -174.49(14) . . . . ?
C16 C13 N6 C12 -58.30(18) . . . . ?
O4 C16 N7 C17 -2.4(2) . . . . ?
C13 C16 N7 C17 -177.70(12) . . . . ?
C18 C17 N7 C16 -83.05(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8B O3 0.90(2) 2.06(2) 2.9604(17) 174(2) 2_756
N8 H8A O3 0.89(2) 2.17(2) 3.0498(19) 171(2) .
N5 H5 O6 0.84(2) 2.11(2) 2.9249(18) 163(2) 2_666
N4 H4 O4 0.91(2) 2.15(2) 3.0342(17) 165.2(18) 1_565
N7 H7 O2 0.82(2) 2.09(2) 2.8880(18) 162(2) .
N6 H6 O1 0.83(2) 2.20(2) 2.9957(17) 162(2) .
O6 H6D O5 0.84 1.87 2.6956(17) 167.9 2_756

_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_s3989oa
_database_code_depnum_ccdc_archive 'CCDC 1023512'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CbzPheAib4OtBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H55 Cl6 N5 O8'
_chemical_formula_weight         934.58

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                   11.3070(4)
_cell_length_b                   13.8002(4)
_cell_length_c                   17.3410(5)
_cell_angle_alpha                70.683(2)
_cell_angle_beta                 73.734(2)
_cell_angle_gamma                71.237(2)
_cell_volume                     2371.72(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5997
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      69.89

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.497525
_exptl_absorpt_correction_T_max  0.7544
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18687
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         69.95
_reflns_number_total             8514
_reflns_number_gt                6942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0587P)²+4.5113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8514
_refine_ls_number_parameters     554
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.87193(13) 0.38518(9) 0.05153(7) 0.0584(3) Uani 1 1 d . . .
Cl1 Cl 0.62370(15) 0.39265(15) 0.03747(12) 0.1015(6) Uani 1 1 d . . .
Cl2 Cl 0.8470(2) 0.30225(12) -0.07173(9) 0.0893(5) Uani 1 1 d . . .
C38 C 0.7820(4) 0.3194(3) 0.0277(3) 0.0463(10) Uani 1 1 d . . .
H38 H 0.7869 0.2481 0.0685 0.056 Uiso 1 1 calc R . .
C1 C -0.1877(3) -0.2413(2) 0.6880(2) 0.0279(7) Uani 1 1 d . . .
C2 C -0.0649(3) -0.2869(3) 0.7029(2) 0.0311(7) Uani 1 1 d . . .
H2 H 0.0050 -0.2690 0.6607 0.037 Uiso 1 1 calc R . .
C3 C -0.0430(4) -0.3581(3) 0.7783(2) 0.0363(8) Uani 1 1 d . . .
H3 H 0.0416 -0.3893 0.7875 0.044 Uiso 1 1 calc R . .
C4 C -0.1436(4) -0.3839(3) 0.8400(2) 0.0409(9) Uani 1 1 d . . .
H4 H -0.1285 -0.4321 0.8920 0.049 Uiso 1 1 calc R . .
C5 C -0.2673(4) -0.3394(3) 0.8260(3) 0.0415(9) Uani 1 1 d . . .
H5 H -0.3368 -0.3577 0.8684 0.050 Uiso 1 1 calc R . .
C6 C -0.2896(3) -0.2685(3) 0.7507(2) 0.0344(8) Uani 1 1 d . . .
H6 H -0.3743 -0.2380 0.7415 0.041 Uiso 1 1 calc R . .
C7 C -0.2124(4) -0.1662(3) 0.6060(2) 0.0376(9) Uani 1 1 d . A .
H7A H -0.1319 -0.1712 0.5643 0.045 Uiso 1 1 calc R . .
H7B H -0.2732 -0.1867 0.5866 0.045 Uiso 1 1 calc R . .
C8 C -0.1799(3) -0.0084(3) 0.6124(2) 0.0267(7) Uani 1 1 d . A .
C9 C -0.1593(4) 0.1519(3) 0.6193(3) 0.0190(10) Uani 0.700(4) 1 d PD A 3
H9 H -0.0976 0.1564 0.5649 0.023 Uiso 0.700(4) 1 calc PR A 3
C10 C -0.2427(4) 0.2630(3) 0.6243(3) 0.0213(10) Uani 0.700(4) 1 d PD A 3
H10A H -0.3155 0.2557 0.6716 0.026 Uiso 0.700(4) 1 calc PR A 3
H10B H -0.1922 0.3017 0.6356 0.026 Uiso 0.700(4) 1 calc PR A 3
C11 C -0.2936(3) 0.3281(2) 0.54490(17) 0.0204(10) Uani 0.700(4) 1 d PGD A 3
C12 C -0.4155(3) 0.3331(3) 0.5387(2) 0.0222(10) Uani 0.700(4) 1 d PG A 3
H12 H -0.4690 0.2980 0.5848 0.027 Uiso 0.700(4) 1 calc PR A 3
C13 C -0.4591(4) 0.3896(4) 0.4649(3) 0.0313(12) Uani 0.700(4) 1 d PG A 3
H13 H -0.5424 0.3930 0.4607 0.038 Uiso 0.700(4) 1 calc PR A 3
C14 C -0.3808(6) 0.4410(5) 0.3974(2) 0.0405(15) Uani 0.700(4) 1 d PG A 3
H14 H -0.4106 0.4796 0.3470 0.049 Uiso 0.700(4) 1 calc PR A 3
C15 C -0.2590(5) 0.4360(5) 0.4036(2) 0.0437(11) Uani 0.700(4) 1 d PG A 3
H15 H -0.2055 0.4712 0.3575 0.052 Uiso 0.700(4) 1 calc PR A 3
C16 C -0.2154(3) 0.3796(3) 0.4774(2) 0.0323(12) Uani 0.700(4) 1 d PG A 3
H16 H -0.1321 0.3761 0.4816 0.039 Uiso 0.700(4) 1 calc PR A 3
C9S C -0.1953(10) 0.1650(8) 0.6523(7) 0.0190(10) Uani 0.300(4) 1 d PD A 4
H9B H -0.2656 0.2085 0.6861 0.023 Uiso 0.300(4) 1 calc PR A 4
C10S C -0.1320(9) 0.2323(8) 0.5728(6) 0.024(2) Uani 0.300(4) 1 d PD A 4
H10C H -0.0695 0.1849 0.5398 0.028 Uiso 0.300(4) 1 calc PR A 4
H10D H -0.0848 0.2707 0.5875 0.028 Uiso 0.300(4) 1 calc PR A 4
C11S C -0.2258(8) 0.3129(7) 0.5190(5) 0.0204(10) Uani 0.300(4) 1 d PGD A 4
C12S C -0.3551(8) 0.3177(7) 0.5371(6) 0.0222(10) Uani 0.300(4) 1 d PG A 4
H12S H -0.3903 0.2733 0.5873 0.027 Uiso 0.300(4) 1 calc PR A 4
C13S C -0.4326(9) 0.3874(11) 0.4818(8) 0.0313(12) Uani 0.300(4) 1 d PG A 4
H13S H -0.5209 0.3906 0.4943 0.038 Uiso 0.300(4) 1 calc PR A 4
C14S C -0.3810(14) 0.4523(13) 0.4084(8) 0.0405(15) Uani 0.300(4) 1 d PG A 4
H14S H -0.4340 0.5000 0.3706 0.049 Uiso 0.300(4) 1 calc PR A 4
C15S C -0.2518(14) 0.4476(12) 0.3902(6) 0.0437(11) Uani 0.300(4) 1 d PG A 4
H15S H -0.2165 0.4920 0.3400 0.052 Uiso 0.300(4) 1 calc PR A 4
C16S C -0.1742(9) 0.3779(9) 0.4455(6) 0.0323(12) Uani 0.300(4) 1 d PG A 4
H16S H -0.0859 0.3746 0.4331 0.039 Uiso 0.300(4) 1 calc PR A 4
C17 C -0.0854(3) 0.1061(3) 0.6941(2) 0.0306(8) Uani 1 1 d D . .
C18 C -0.0503(3) -0.0266(3) 0.8282(2) 0.0244(7) Uani 1 1 d . . .
C19 C -0.1124(3) -0.1166(3) 0.8844(2) 0.0306(7) Uani 1 1 d . A .
H19A H -0.2013 -0.0864 0.9075 0.046 Uiso 1 1 calc R . .
H19B H -0.0663 -0.1575 0.9299 0.046 Uiso 1 1 calc R . .
H19C H -0.1092 -0.1634 0.8515 0.046 Uiso 1 1 calc R . .
C20 C -0.0546(3) 0.0486(3) 0.8771(2) 0.0369(9) Uani 1 1 d . A .
H20A H -0.0134 0.1046 0.8403 0.055 Uiso 1 1 calc R . .
H20B H -0.0097 0.0090 0.9234 0.055 Uiso 1 1 calc R . .
H20C H -0.1435 0.0806 0.8991 0.055 Uiso 1 1 calc R . .
C21 C 0.0890(3) -0.0778(2) 0.79409(17) 0.0173(6) Uani 1 1 d . A .
C22 C 0.2458(3) -0.1446(2) 0.68015(18) 0.0182(6) Uani 1 1 d . A .
C23 C 0.2399(3) -0.1395(3) 0.59149(18) 0.0233(6) Uani 1 1 d . . .
H23A H 0.1881 -0.1858 0.5941 0.035 Uiso 1 1 calc R . .
H23B H 0.3262 -0.1630 0.5608 0.035 Uiso 1 1 calc R . .
H23C H 0.2016 -0.0663 0.5629 0.035 Uiso 1 1 calc R . .
C24 C 0.3004(3) -0.2580(2) 0.7274(2) 0.0256(7) Uani 1 1 d . . .
H24A H 0.3063 -0.2591 0.7830 0.038 Uiso 1 1 calc R . .
H24B H 0.3855 -0.2856 0.6970 0.038 Uiso 1 1 calc R . .
H24C H 0.2447 -0.3024 0.7326 0.038 Uiso 1 1 calc R . .
C25 C 0.3331(3) -0.0738(2) 0.67098(17) 0.0166(6) Uani 1 1 d . . .
C26 C 0.3496(3) 0.1101(2) 0.64156(17) 0.0172(6) Uani 1 1 d . . .
C27 C 0.2542(3) 0.2191(2) 0.6346(2) 0.0232(6) Uani 1 1 d . . .
H27A H 0.2101 0.2350 0.5889 0.035 Uiso 1 1 calc R . .
H27B H 0.2997 0.2734 0.6235 0.035 Uiso 1 1 calc R . .
H27C H 0.1919 0.2184 0.6869 0.035 Uiso 1 1 calc R . .
C28 C 0.4498(3) 0.1100(3) 0.56133(18) 0.0215(6) Uani 1 1 d . . .
H28A H 0.5122 0.0409 0.5677 0.032 Uiso 1 1 calc R . .
H28B H 0.4931 0.1658 0.5500 0.032 Uiso 1 1 calc R . .
H28C H 0.4084 0.1232 0.5149 0.032 Uiso 1 1 calc R . .
C29 C 0.4127(3) 0.0908(2) 0.71482(17) 0.0168(6) Uani 1 1 d . . .
C30 C 0.4167(3) 0.0142(2) 0.86290(17) 0.0187(6) Uani 1 1 d . . .
C31 C 0.3176(3) -0.0195(3) 0.94074(18) 0.0239(7) Uani 1 1 d . . .
H31A H 0.2393 0.0378 0.9416 0.036 Uiso 1 1 calc R . .
H31B H 0.3514 -0.0345 0.9908 0.036 Uiso 1 1 calc R . .
H31C H 0.2989 -0.0835 0.9394 0.036 Uiso 1 1 calc R . .
C32 C 0.5376(3) -0.0752(3) 0.8585(2) 0.0258(7) Uani 1 1 d . . .
H32A H 0.5166 -0.1393 0.8595 0.039 Uiso 1 1 calc R . .
H32B H 0.5765 -0.0898 0.9064 0.039 Uiso 1 1 calc R . .
H32C H 0.5976 -0.0543 0.8068 0.039 Uiso 1 1 calc R . .
C33 C 0.4447(3) 0.1124(2) 0.86884(17) 0.0211(6) Uani 1 1 d . . .
C34 C 0.3455(4) 0.3001(3) 0.8641(2) 0.0327(8) Uani 1 1 d . . .
C35 C 0.2183(5) 0.3688(3) 0.8435(3) 0.0568(12) Uani 1 1 d . . .
H35A H 0.2127 0.3669 0.7887 0.085 Uiso 1 1 calc R . .
H35B H 0.2100 0.4420 0.8427 0.085 Uiso 1 1 calc R . .
H35C H 0.1497 0.3421 0.8857 0.085 Uiso 1 1 calc R . .
C36 C 0.4541(5) 0.3384(3) 0.8001(2) 0.0453(10) Uani 1 1 d . . .
H36A H 0.5351 0.2954 0.8169 0.068 Uiso 1 1 calc R . .
H36B H 0.4444 0.4129 0.7963 0.068 Uiso 1 1 calc R . .
H36C H 0.4531 0.3317 0.7458 0.068 Uiso 1 1 calc R . .
C37 C 0.3530(5) 0.2943(3) 0.9518(2) 0.0460(11) Uani 1 1 d . . .
H37A H 0.2867 0.2623 0.9920 0.069 Uiso 1 1 calc R . .
H37B H 0.3403 0.3660 0.9563 0.069 Uiso 1 1 calc R . .
H37C H 0.4368 0.2509 0.9634 0.069 Uiso 1 1 calc R . .
N1 N -0.2405(3) 0.0856(2) 0.6276(2) 0.0316(7) Uani 1 1 d D . .
H1 H -0.3239 0.1058 0.6416 0.038 Uiso 1 1 calc R A 3
N2 N -0.1220(2) 0.0299(2) 0.76086(18) 0.0260(6) Uani 1 1 d . A .
H2A H -0.1925 0.0133 0.7641 0.031 Uiso 1 1 calc R . .
N3 N 0.1152(2) -0.10167(19) 0.72142(14) 0.0160(5) Uani 1 1 d . . .
H3A H 0.0517 -0.0913 0.6972 0.019 Uiso 1 1 calc R A .
N4 N 0.2784(2) 0.03090(19) 0.65817(14) 0.0160(5) Uani 1 1 d . . .
H4A H 0.1958 0.0530 0.6598 0.019 Uiso 1 1 calc R . .
N5 N 0.3600(2) 0.03960(19) 0.79003(14) 0.0168(5) Uani 1 1 d . . .
H5A H 0.2900 0.0207 0.7960 0.020 Uiso 1 1 calc R . .
O1 O -0.2642(2) -0.05755(18) 0.61204(15) 0.0309(5) Uani 1 1 d . . .
O2 O -0.0643(2) -0.0454(2) 0.60155(14) 0.0349(6) Uani 1 1 d . . .
O3 O 0.0102(2) 0.13582(17) 0.68518(16) 0.0297(5) Uani 1 1 d . A .
O4 O 0.1720(2) -0.09684(17) 0.83472(12) 0.0213(4) Uani 1 1 d . . .
O5 O 0.44744(19) -0.11230(17) 0.67112(13) 0.0235(5) Uani 1 1 d . . .
O6 O 0.50222(19) 0.12983(17) 0.70482(12) 0.0212(4) Uani 1 1 d . . .
O7 O 0.5421(2) 0.11103(19) 0.88606(15) 0.0318(5) Uani 1 1 d . . .
O8 O 0.3447(2) 0.19569(17) 0.85965(13) 0.0254(5) Uani 1 1 d . . .
Cl4 Cl 0.83738(17) 0.57696(11) 0.56731(9) 0.0683(4) Uani 0.9386(17) 1 d PD B 1
Cl5 Cl 0.68949(14) 0.47451(14) 0.71982(13) 0.0816(5) Uani 0.9386(17) 1 d PD B 1
Cl6 Cl 0.96289(12) 0.39790(10) 0.68427(10) 0.0649(4) Uani 0.9386(17) 1 d PD B 1
C39 C 0.8324(5) 0.5098(3) 0.6736(3) 0.0416(9) Uani 0.9386(17) 1 d PD B 1
H39 H 0.8401 0.5588 0.7024 0.050 Uiso 0.9386(17) 1 calc PR B 1
Cl4S Cl 0.922(2) 0.5297(18) 0.5666(12) 0.0683(4) Uani 0.0614(17) 1 d PD B 2
Cl6S Cl 0.8686(19) 0.3736(14) 0.7153(14) 0.0649(4) Uani 0.0614(17) 1 d PD B 2
Cl5S Cl 0.6695(18) 0.549(2) 0.6559(19) 0.0816(5) Uani 0.0614(17) 1 d PD B 2
C39S C 0.829(3) 0.509(2) 0.6679(19) 0.0416(9) Uani 0.0614(17) 1 d PD B 2
H39S H 0.8438 0.5502 0.7006 0.050 Uiso 0.0614(17) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C38 1.762(5) . ?
Cl1 C38 1.742(5) . ?
Cl2 C38 1.737(5) . ?
C38 H38 1.0000 . ?
C1 C2 1.386(5) . ?
C1 C6 1.398(5) . ?
C1 C7 1.496(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.452(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.225(4) . ?
C8 N1 1.332(5) . ?
C8 O1 1.338(4) . ?
C9 N1 1.442(5) . ?
C9 C10 1.536(6) . ?
C9 C17 1.584(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C9S C17 1.481(10) . ?
C9S C10S 1.517(12) . ?
C9S N1 1.563(11) . ?
C9S H9B 1.0000 . ?
C10S C11S 1.531(10) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C12S H12S 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C17 O3 1.228(4) . ?
C17 N2 1.351(5) . ?
C18 N2 1.467(4) . ?
C18 C20 1.524(5) . ?
C18 C19 1.538(5) . ?
C18 C21 1.539(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O4 1.240(4) . ?
C21 N3 1.337(4) . ?
C22 N3 1.473(4) . ?
C22 C24 1.522(4) . ?
C22 C23 1.535(4) . ?
C22 C25 1.544(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O5 1.230(3) . ?
C25 N4 1.345(4) . ?
C26 N4 1.467(4) . ?
C26 C28 1.529(4) . ?
C26 C27 1.532(4) . ?
C26 C29 1.535(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O6 1.239(4) . ?
C29 N5 1.334(4) . ?
C30 N5 1.465(3) . ?
C30 C32 1.522(4) . ?
C30 C33 1.527(4) . ?
C30 C31 1.539(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O7 1.212(4) . ?
C33 O8 1.330(4) . ?
C34 O8 1.471(4) . ?
C34 C35 1.510(6) . ?
C34 C36 1.512(5) . ?
C34 C37 1.520(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
Cl4 C39 1.762(5) . ?
Cl5 C39 1.736(5) . ?
Cl6 C39 1.759(5) . ?
C39 H39 1.0000 . ?
Cl4S C39S 1.76(2) . ?
Cl6S C39S 1.74(2) . ?
Cl5S C39S 1.76(2) . ?
C39S H39S 1.0000 . ?

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
Cl2 C38 Cl1 112.6(2) . . ?
Cl2 C38 Cl3 109.1(3) . . ?
Cl1 C38 Cl3 108.9(3) . . ?
Cl2 C38 H38 108.7 . . ?
Cl1 C38 H38 108.7 . . ?
Cl3 C38 H38 108.7 . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 C7 119.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 C1 111.4(3) . . ?
O1 C7 H7A 109.3 . . ?
C1 C7 H7A 109.3 . . ?
O1 C7 H7B 109.3 . . ?
C1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 N1 125.3(3) . . ?
O2 C8 O1 124.7(3) . . ?
N1 C8 O1 110.0(3) . . ?
N1 C9 C10 108.8(3) . . ?
N1 C9 C17 110.1(3) . . ?
C10 C9 C17 107.3(4) . . ?
N1 C9 H9 110.2 . . ?
C10 C9 H9 110.2 . . ?
C17 C9 H9 110.2 . . ?
C11 C10 C9 113.2(3) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 120.6(3) . . ?
C16 C11 C10 119.4(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C17 C9S C10S 100.8(7) . . ?
C17 C9S N1 109.1(7) . . ?
C10S C9S N1 107.6(8) . . ?
C17 C9S H9B 112.8 . . ?
C10S C9S H9B 112.8 . . ?
N1 C9S H9B 112.8 . . ?
C9S C10S C11S 113.6(8) . . ?
C9S C10S H10C 108.8 . . ?
C11S C10S H10C 108.8 . . ?
C9S C10S H10D 108.8 . . ?
C11S C10S H10D 108.8 . . ?
H10C C10S H10D 107.7 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S C10S 123.3(7) . . ?
C16S C11S C10S 116.5(7) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
O3 C17 N2 122.8(3) . . ?
O3 C17 C9S 126.6(5) . . ?
N2 C17 C9S 108.1(5) . . ?
O3 C17 C9 117.5(3) . . ?
N2 C17 C9 119.4(3) . . ?
C9S C17 C9 24.1(4) . . ?
N2 C18 C20 110.5(3) . . ?
N2 C18 C19 106.7(3) . . ?
C20 C18 C19 111.0(3) . . ?
N2 C18 C21 111.2(2) . . ?
C20 C18 C21 109.8(3) . . ?
C19 C18 C21 107.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 122.4(3) . . ?
O4 C21 C18 119.6(3) . . ?
N3 C21 C18 118.0(2) . . ?
N3 C22 C24 111.4(2) . . ?
N3 C22 C23 107.2(2) . . ?
C24 C22 C23 110.8(3) . . ?
N3 C22 C25 110.7(2) . . ?
C24 C22 C25 110.1(2) . . ?
C23 C22 C25 106.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 123.0(3) . . ?
O5 C25 C22 120.6(3) . . ?
N4 C25 C22 116.3(2) . . ?
N4 C26 C28 110.9(2) . . ?
N4 C26 C27 108.0(2) . . ?
C28 C26 C27 110.4(2) . . ?
N4 C26 C29 111.1(2) . . ?
C28 C26 C29 110.1(2) . . ?
C27 C26 C29 106.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N5 121.8(3) . . ?
O6 C29 C26 120.4(3) . . ?
N5 C29 C26 117.5(2) . . ?
N5 C30 C32 110.1(2) . . ?
N5 C30 C33 110.6(2) . . ?
C32 C30 C33 110.7(2) . . ?
N5 C30 C31 107.4(2) . . ?
C32 C30 C31 110.5(3) . . ?
C33 C30 C31 107.5(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O8 125.2(3) . . ?
O7 C33 C30 123.5(3) . . ?
O8 C33 C30 111.0(2) . . ?
O8 C34 C35 102.6(3) . . ?
O8 C34 C36 110.1(3) . . ?
C35 C34 C36 111.1(3) . . ?
O8 C34 C37 110.2(3) . . ?
C35 C34 C37 110.7(3) . . ?
C36 C34 C37 111.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 N1 C9 115.1(3) . . ?
C8 N1 C9S 132.0(5) . . ?
C9 N1 C9S 24.4(4) . . ?
C8 N1 H1 122.4 . . ?
C9 N1 H1 122.4 . . ?
C9S N1 H1 103.0 . . ?
C17 N2 C18 123.3(3) . . ?
C17 N2 H2A 118.3 . . ?
C18 N2 H2A 118.3 . . ?
C21 N3 C22 122.8(2) . . ?
C21 N3 H3A 118.6 . . ?
C22 N3 H3A 118.6 . . ?
C25 N4 C26 123.3(2) . . ?
C25 N4 H4A 118.3 . . ?
C26 N4 H4A 118.3 . . ?
C29 N5 C30 121.2(2) . . ?
C29 N5 H5A 119.4 . . ?
C30 N5 H5A 119.4 . . ?
C8 O1 C7 115.8(3) . . ?
C33 O8 C34 122.2(3) . . ?
Cl5 C39 Cl6 111.2(2) . . ?
Cl5 C39 Cl4 111.5(3) . . ?
Cl6 C39 Cl4 109.6(3) . . ?
Cl5 C39 H39 108.2 . . ?
Cl6 C39 H39 108.2 . . ?
Cl4 C39 H39 108.2 . . ?
Cl6S C39S Cl5S 109.3(19) . . ?
Cl6S C39S Cl4S 107.4(19) . . ?
Cl5S C39S Cl4S 106.3(19) . . ?
Cl6S C39S H39S 111.2 . . ?
Cl5S C39S H39S 111.2 . . ?
Cl4S C39S H39S 111.2 . . ?

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
C6 C1 C2 C3 0.1(5) . . . . ?
C7 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C7 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C7 O1 -106.5(4) . . . . ?
C6 C1 C7 O1 75.0(4) . . . . ?
N1 C9 C10 C11 -75.5(4) . . . . ?
C17 C9 C10 C11 165.5(3) . . . . ?
C9 C10 C11 C12 97.2(4) . . . . ?
C9 C10 C11 C16 -80.5(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -177.7(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C10 C11 C16 C15 177.7(4) . . . . ?
C17 C9S C10S C11S -173.7(8) . . . . ?
N1 C9S C10S C11S 72.0(10) . . . . ?
C9S C10S C11S C12S -5.6(12) . . . . ?
C9S C10S C11S C16S 179.4(8) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
C10S C11S C12S C13S -174.9(11) . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
C10S C11S C16S C15S 175.2(10) . . . . ?
C10S C9S C17 O3 27.1(10) . . . . ?
N1 C9S C17 O3 140.1(5) . . . . ?
C10S C9S C17 N2 -170.6(6) . . . . ?
N1 C9S C17 N2 -57.6(8) . . . . ?
C10S C9S C17 C9 -48.5(10) . . . . ?
N1 C9S C17 C9 64.6(10) . . . . ?
N1 C9 C17 O3 161.3(3) . . . . ?
C10 C9 C17 O3 -80.5(4) . . . . ?
N1 C9 C17 N2 -12.7(5) . . . . ?
C10 C9 C17 N2 105.6(4) . . . . ?
N1 C9 C17 C9S -80.0(11) . . . . ?
C10 C9 C17 C9S 38.2(10) . . . . ?
N2 C18 C21 O4 155.8(3) . . . . ?
C20 C18 C21 O4 33.1(4) . . . . ?
C19 C18 C21 O4 -87.7(3) . . . . ?
N2 C18 C21 N3 -25.2(4) . . . . ?
C20 C18 C21 N3 -147.9(3) . . . . ?
C19 C18 C21 N3 91.3(3) . . . . ?
N3 C22 C25 O5 150.1(3) . . . . ?
C24 C22 C25 O5 26.5(4) . . . . ?
C23 C22 C25 O5 -93.7(3) . . . . ?
N3 C22 C25 N4 -33.7(3) . . . . ?
C24 C22 C25 N4 -157.2(2) . . . . ?
C23 C22 C25 N4 82.5(3) . . . . ?
N4 C26 C29 O6 160.8(3) . . . . ?
C28 C26 C29 O6 37.5(4) . . . . ?
C27 C26 C29 O6 -82.0(3) . . . . ?
N4 C26 C29 N5 -25.3(4) . . . . ?
C28 C26 C29 N5 -148.6(3) . . . . ?
C27 C26 C29 N5 91.9(3) . . . . ?
N5 C30 C33 O7 -137.3(3) . . . . ?
C32 C30 C33 O7 -15.0(4) . . . . ?
C31 C30 C33 O7 105.8(3) . . . . ?
N5 C30 C33 O8 48.0(3) . . . . ?
C32 C30 C33 O8 170.3(2) . . . . ?
C31 C30 C33 O8 -69.0(3) . . . . ?
O2 C8 N1 C9 8.3(5) . . . . ?
O1 C8 N1 C9 -172.6(3) . . . . ?
O2 C8 N1 C9S -13.1(8) . . . . ?
O1 C8 N1 C9S 166.0(6) . . . . ?
C10 C9 N1 C8 170.8(3) . . . . ?
C17 C9 N1 C8 -71.9(4) . . . . ?
C10 C9 N1 C9S -50.3(10) . . . . ?
C17 C9 N1 C9S 67.0(11) . . . . ?
C17 C9S N1 C8 -24.8(10) . . . . ?
C10S C9S N1 C8 83.7(8) . . . . ?
C17 C9S N1 C9 -78.0(11) . . . . ?
C10S C9S N1 C9 30.6(8) . . . . ?
O3 C17 N2 C18 -1.4(5) . . . . ?
C9S C17 N2 C18 -164.5(5) . . . . ?
C9 C17 N2 C18 172.2(3) . . . . ?
C20 C18 N2 C17 67.4(4) . . . . ?
C19 C18 N2 C17 -171.9(3) . . . . ?
C21 C18 N2 C17 -54.9(4) . . . . ?
O4 C21 N3 C22 -5.0(4) . . . . ?
C18 C21 N3 C22 176.0(3) . . . . ?
C24 C22 N3 C21 70.3(3) . . . . ?
C23 C22 N3 C21 -168.3(3) . . . . ?
C25 C22 N3 C21 -52.5(3) . . . . ?
O5 C25 N4 C26 1.2(4) . . . . ?
C22 C25 N4 C26 -175.0(2) . . . . ?
C28 C26 N4 C25 61.5(3) . . . . ?
C27 C26 N4 C25 -177.3(2) . . . . ?
C29 C26 N4 C25 -61.4(3) . . . . ?
O6 C29 N5 C30 -8.5(4) . . . . ?
C26 C29 N5 C30 177.6(2) . . . . ?
C32 C30 N5 C29 -72.9(3) . . . . ?
C33 C30 N5 C29 49.7(4) . . . . ?
C31 C30 N5 C29 166.7(3) . . . . ?
O2 C8 O1 C7 6.0(5) . . . . ?
N1 C8 O1 C7 -173.1(3) . . . . ?
C1 C7 O1 C8 78.6(4) . . . . ?
O7 C33 O8 C34 4.3(5) . . . . ?
C30 C33 O8 C34 178.9(2) . . . . ?
C35 C34 O8 C33 175.7(3) . . . . ?
C36 C34 O8 C33 57.3(4) . . . . ?
C37 C34 O8 C33 -66.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O4 0.88 2.24 3.058(3) 153.9 .
N1 H1 O6 0.88 1.95 2.801(4) 163.4 1_455
N3 H3A O2 0.88 2.21 3.054(3) 161.7 .
N4 H4A O3 0.88 2.04 2.889(3) 160.6 .

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_s3397m
_database_code_depnum_ccdc_archive 'CCDC 1023515'
_audit_update_record             
;
2014-09-09 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CbzLPheAib4Ac5cAib4GlyNH2

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 N12 O13.50'
_chemical_formula_weight         1170.41

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   18.316(6)
_cell_length_b                   17.553(6)
_cell_length_c                   20.359(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.012(6)
_cell_angle_gamma                90.00
_cell_volume                     6509(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.68

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2516
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45952
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11842
_reflns_number_gt                6480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0915P)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       ?
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11842
_refine_ls_number_parameters     1539
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.008
_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
O1 O 0.6159(4) 0.0693(5) 0.8996(4) 0.045(2) Uani 1 1 d . . .
O2 O 0.6663(3) 0.0472(4) 0.8041(3) 0.0313(17) Uani 1 1 d . . .
O3 O 0.7876(4) -0.0800(4) 0.7646(3) 0.0348(18) Uani 1 1 d . . .
O4 O 0.9243(4) 0.0622(5) 0.7450(4) 0.039(2) Uani 1 1 d . . .
O5 O 0.8386(4) 0.1261(4) 0.5989(4) 0.0351(19) Uani 1 1 d . . .
O6 O 0.8954(3) -0.0397(4) 0.5119(3) 0.0298(17) Uani 1 1 d . . .
O7 O 1.0636(4) 0.0234(5) 0.5018(4) 0.039(2) Uani 1 1 d . . .
O8 O 0.9989(4) 0.1721(4) 0.3786(4) 0.040(2) Uani 1 1 d . . .
O9 O 0.9643(4) 0.0336(4) 0.2520(3) 0.0360(19) Uani 1 1 d . . .
O10 O 1.1648(4) 0.0292(5) 0.2374(4) 0.038(2) Uani 1 1 d . . .
O11 O 1.1373(4) 0.1971(4) 0.1378(4) 0.042(2) Uani 1 1 d . . .
O12 O 1.0774(3) 0.0748(4) -0.0022(3) 0.0305(17) Uani 1 1 d . . .
O13 O 1.2897(4) 0.0295(5) -0.0013(4) 0.048(2) Uani 1 1 d . . .
N1 N 0.6674(4) -0.0447(5) 0.8832(4) 0.031(2) Uani 1 1 d . . .
H1N H 0.6537 -0.0573 0.9219 0.038 Uiso 1 1 calc R . .
N2 N 0.8166(4) -0.0208(5) 0.8613(4) 0.029(2) Uani 1 1 d . . .
H2N H 0.8036 -0.0108 0.9008 0.035 Uiso 1 1 calc R . .
N3 N 0.8124(4) 0.0927(5) 0.7663(4) 0.030(2) Uani 1 1 d . . .
H3N H 0.7779 0.0896 0.7932 0.036 Uiso 1 1 calc R . .
N4 N 0.7972(4) 0.0194(5) 0.6457(4) 0.027(2) Uani 1 1 d . . .
H4N H 0.7818 -0.0008 0.6813 0.033 Uiso 1 1 calc R . .
N5 N 0.9382(4) -0.0141(5) 0.6177(4) 0.029(2) Uani 1 1 d . . .
H5N H 0.9281 -0.0076 0.6586 0.035 Uiso 1 1 calc R . .
N6 N 0.9855(4) 0.1053(5) 0.5425(4) 0.032(2) Uani 1 1 d . . .
H6N H 0.9546 0.1123 0.5722 0.038 Uiso 1 1 calc R . .
N7 N 0.9240(5) 0.0793(5) 0.4145(4) 0.032(2) Uani 1 1 d . . .
H7N H 0.9063 0.0577 0.4485 0.039 Uiso 1 1 calc R . .
N8 N 1.0279(4) 0.0048(5) 0.3500(4) 0.026(2) Uani 1 1 d . . .
H8N H 1.0264 0.0025 0.3930 0.032 Uiso 1 1 calc R . .
N9 N 1.1037(5) 0.1170(5) 0.2916(4) 0.032(2) Uani 1 1 d . . .
H9N H 1.0756 0.1246 0.3234 0.039 Uiso 1 1 calc R . .
N10 N 1.0451(5) 0.1238(5) 0.1639(4) 0.030(2) Uani 1 1 d . . .
H10N H 1.0212 0.1069 0.1962 0.035 Uiso 1 1 calc R . .
N11 N 1.1343(5) 0.0341(5) 0.0935(4) 0.032(2) Uani 1 1 d . . .
H11N H 1.1340 0.0302 0.1365 0.038 Uiso 1 1 calc R . .
N12 N 1.2452(5) 0.1285(5) 0.0527(4) 0.038(2) Uani 1 1 d D . .
C1 C 0.6676(6) 0.1954(6) 0.8846(6) 0.035(3) Uani 1 1 d . . .
C2 C 0.7304(6) 0.1801(8) 0.9233(6) 0.043(3) Uani 1 1 d . . .
H2 H 0.7328 0.1346 0.9488 0.052 Uiso 1 1 calc R . .
C3 C 0.7909(7) 0.2267(8) 0.9277(6) 0.052(4) Uani 1 1 d . . .
H3 H 0.8343 0.2129 0.9548 0.063 Uiso 1 1 calc R . .
C4 C 0.7878(7) 0.2954(7) 0.8914(6) 0.043(3) Uani 1 1 d . . .
H4 H 0.8292 0.3283 0.8936 0.052 Uiso 1 1 calc R . .
C5 C 0.7254(6) 0.3138(7) 0.8536(6) 0.044(3) Uani 1 1 d . . .
H5 H 0.7218 0.3611 0.8307 0.053 Uiso 1 1 calc R . .
C6 C 0.6656(6) 0.2630(7) 0.8478(6) 0.044(3) Uani 1 1 d . . .
H6 H 0.6233 0.2748 0.8186 0.053 Uiso 1 1 calc R . .
C7 C 0.6033(6) 0.1457(6) 0.8782(6) 0.040(3) Uani 1 1 d . . .
H7A H 0.5656 0.1682 0.9039 0.048 Uiso 1 1 calc R . .
H7B H 0.5828 0.1449 0.8313 0.048 Uiso 1 1 calc R . .
C8 C 0.6518(5) 0.0256(6) 0.8589(5) 0.026(2) Uani 1 1 d . . .
C9 C 0.7064(5) -0.1005(6) 0.8467(5) 0.028(2) Uani 1 1 d . . .
H9 H 0.7259 -0.1404 0.8790 0.034 Uiso 1 1 calc R . .
C10 C 0.6546(5) -0.1401(6) 0.7945(5) 0.035(2) Uani 1 1 d . . .
H10A H 0.6257 -0.1009 0.7682 0.042 Uiso 1 1 calc R . .
H10B H 0.6840 -0.1680 0.7643 0.042 Uiso 1 1 calc R . .
C11 C 0.6036(5) -0.1936(6) 0.8210(5) 0.032(2) Uani 1 1 d . . .
C12 C 0.5309(5) -0.1754(6) 0.8285(5) 0.034(3) Uani 1 1 d . . .
H12 H 0.5115 -0.1275 0.8136 0.041 Uiso 1 1 calc R . .
C13 C 0.4860(6) -0.2277(8) 0.8582(6) 0.051(3) Uani 1 1 d . . .
H13 H 0.4363 -0.2144 0.8618 0.061 Uiso 1 1 calc R . .
C14 C 0.5110(6) -0.2967(8) 0.8818(6) 0.051(3) Uani 1 1 d . . .
H14 H 0.4809 -0.3290 0.9050 0.062 Uiso 1 1 calc R . .
C15 C 0.5796(6) -0.3176(6) 0.8715(6) 0.051(3) Uani 1 1 d . . .
H15 H 0.5964 -0.3673 0.8839 0.061 Uiso 1 1 calc R . .
C16 C 0.6271(6) -0.2669(6) 0.8424(6) 0.048(3) Uani 1 1 d . . .
H16 H 0.6758 -0.2826 0.8371 0.058 Uiso 1 1 calc R . .
C17 C 0.7717(6) -0.0646(6) 0.8188(5) 0.029(2) Uani 1 1 d . . .
C18 C 0.8836(6) 0.0090(6) 0.8433(5) 0.033(3) Uani 1 1 d . . .
C19 C 0.9154(6) 0.0636(8) 0.9001(5) 0.043(3) Uani 1 1 d . . .
H19A H 0.9239 0.0350 0.9414 0.064 Uiso 1 1 calc R . .
H19B H 0.8802 0.1048 0.9052 0.064 Uiso 1 1 calc R . .
H19C H 0.9618 0.0854 0.8890 0.064 Uiso 1 1 calc R . .
C20 C 0.9390(5) -0.0553(6) 0.8362(6) 0.039(3) Uani 1 1 d . . .
H20A H 0.9199 -0.0894 0.8003 0.058 Uiso 1 1 calc R . .
H20B H 0.9466 -0.0840 0.8776 0.058 Uiso 1 1 calc R . .
H20C H 0.9857 -0.0334 0.8260 0.058 Uiso 1 1 calc R . .
C21 C 0.8737(6) 0.0564(8) 0.7818(5) 0.041(3) Uani 1 1 d . . .
C22 C 0.7976(6) 0.1391(7) 0.7052(6) 0.034(3) Uani 1 1 d . . .
C23 C 0.8438(6) 0.2110(6) 0.7134(6) 0.040(3) Uani 1 1 d . . .
H23A H 0.8957 0.1972 0.7225 0.059 Uiso 1 1 calc R . .
H23B H 0.8287 0.2410 0.7503 0.059 Uiso 1 1 calc R . .
H23C H 0.8367 0.2412 0.6727 0.059 Uiso 1 1 calc R . .
C24 C 0.7147(6) 0.1600(7) 0.6955(5) 0.035(3) Uani 1 1 d . . .
H24A H 0.7027 0.1920 0.7324 0.053 Uiso 1 1 calc R . .
H24B H 0.6853 0.1133 0.6941 0.053 Uiso 1 1 calc R . .
H24C H 0.7039 0.1880 0.6540 0.053 Uiso 1 1 calc R . .
C25 C 0.8127(5) 0.0934(6) 0.6451(5) 0.026(2) Uani 1 1 d . . .
C26 C 0.8052(6) -0.0293(6) 0.5886(5) 0.030(3) Uani 1 1 d . . .
C27 C 0.7516(5) -0.0078(7) 0.5283(5) 0.038(3) Uani 1 1 d . . .
H27A H 0.7637 0.0431 0.5129 0.057 Uiso 1 1 calc R . .
H27B H 0.7013 -0.0078 0.5407 0.057 Uiso 1 1 calc R . .
H27C H 0.7556 -0.0449 0.4929 0.057 Uiso 1 1 calc R . .
C28 C 0.7898(6) -0.1131(6) 0.6092(6) 0.039(3) Uani 1 1 d . . .
H28A H 0.7372 -0.1195 0.6125 0.058 Uiso 1 1 calc R . .
H28B H 0.8173 -0.1241 0.6521 0.058 Uiso 1 1 calc R . .
H28C H 0.8053 -0.1482 0.5759 0.058 Uiso 1 1 calc R . .
C29 C 0.8831(5) -0.0253(6) 0.5683(5) 0.027(2) Uani 1 1 d . . .
C30 C 1.0145(5) -0.0129(6) 0.6022(5) 0.022(2) Uani 1 1 d . . .
C31 C 1.0624(5) 0.0203(7) 0.6640(5) 0.036(3) Uani 1 1 d . . .
H31A H 1.0587 -0.0131 0.7021 0.054 Uiso 1 1 calc R . .
H31B H 1.0446 0.0713 0.6738 0.054 Uiso 1 1 calc R . .
H31C H 1.1137 0.0234 0.6547 0.054 Uiso 1 1 calc R . .
C32 C 1.0418(6) -0.0939(6) 0.5883(6) 0.037(3) Uani 1 1 d . . .
H32A H 1.0052 -0.1199 0.5576 0.055 Uiso 1 1 calc R . .
H32B H 1.0493 -0.1225 0.6297 0.055 Uiso 1 1 calc R . .
H32C H 1.0883 -0.0906 0.5686 0.055 Uiso 1 1 calc R . .
C33 C 1.0221(6) 0.0385(6) 0.5443(5) 0.032(3) Uani 1 1 d . . .
C34 C 0.9924(6) 0.1657(6) 0.4967(6) 0.031(3) Uani 1 1 d . . .
C35 C 1.0696(6) 0.2011(7) 0.5031(6) 0.041(3) Uani 1 1 d . . .
H35A H 1.1063 0.1614 0.4959 0.049 Uiso 1 1 calc R . .
H35B H 1.0720 0.2410 0.4690 0.049 Uiso 1 1 calc R . .
C36 C 1.0872(7) 0.2355(9) 0.5703(7) 0.065(4) Uani 1 1 d . . .
H36A H 1.0860 0.1951 0.6041 0.078 Uiso 1 1 calc R . .
H36B H 1.1376 0.2567 0.5739 0.078 Uiso 1 1 calc R . .
C37 C 1.0351(8) 0.2968(8) 0.5840(8) 0.064(4) Uani 1 1 d . . .
H37A H 1.0421 0.3408 0.5550 0.077 Uiso 1 1 calc R . .
H37B H 1.0460 0.3138 0.6304 0.077 Uiso 1 1 calc R . .
C38 C 0.9521(8) 0.2696(7) 0.5724(6) 0.055(4) Uani 1 1 d . . .
H38A H 0.9413 0.2350 0.6085 0.066 Uiso 1 1 calc R . .
H38B H 0.9192 0.3143 0.5726 0.066 Uiso 1 1 calc R . .
C39 C 0.9387(6) 0.2295(7) 0.5084(6) 0.044(3) Uani 1 1 d . . .
H39A H 0.9400 0.2675 0.4726 0.052 Uiso 1 1 calc R . .
H39B H 0.8886 0.2078 0.5049 0.052 Uiso 1 1 calc R . .
C40 C 0.9743(7) 0.1395(7) 0.4248(6) 0.037(3) Uani 1 1 d . . .
C41 C 0.9013(5) 0.0528(7) 0.3492(5) 0.032(3) Uani 1 1 d . . .
C42 C 0.8563(6) 0.1106(9) 0.3093(6) 0.051(4) Uani 1 1 d . . .
H42A H 0.8804 0.1605 0.3142 0.076 Uiso 1 1 calc R . .
H42B H 0.8075 0.1138 0.3249 0.076 Uiso 1 1 calc R . .
H42C H 0.8513 0.0956 0.2627 0.076 Uiso 1 1 calc R . .
C43 C 0.8581(5) -0.0210(7) 0.3555(6) 0.037(3) Uani 1 1 d . . .
H43A H 0.8199 -0.0127 0.3851 0.055 Uiso 1 1 calc R . .
H43B H 0.8914 -0.0612 0.3736 0.055 Uiso 1 1 calc R . .
H43C H 0.8351 -0.0363 0.3119 0.055 Uiso 1 1 calc R . .
C44 C 0.9684(6) 0.0298(6) 0.3118(5) 0.030(3) Uani 1 1 d . . .
C45 C 1.0958(5) -0.0189(6) 0.3220(5) 0.029(3) Uani 1 1 d . . .
C46 C 1.1531(5) -0.0314(7) 0.3799(6) 0.037(3) Uani 1 1 d U . .
H46A H 1.1343 -0.0675 0.4108 0.056 Uiso 1 1 calc R . .
H46B H 1.1643 0.0172 0.4024 0.056 Uiso 1 1 calc R . .
H46C H 1.1978 -0.0521 0.3641 0.056 Uiso 1 1 calc R . .
C47 C 1.0814(6) -0.0921(7) 0.2813(5) 0.038(3) Uani 1 1 d . . .
H47A H 1.0455 -0.0817 0.2432 0.056 Uiso 1 1 calc R . .
H47B H 1.0622 -0.1315 0.3089 0.056 Uiso 1 1 calc R . .
H47C H 1.1274 -0.1098 0.2658 0.056 Uiso 1 1 calc R . .
C48 C 1.1256(6) 0.0423(7) 0.2798(5) 0.035(3) Uani 1 1 d . . .
C49 C 1.1245(6) 0.1827(7) 0.2545(5) 0.037(3) Uani 1 1 d . . .
C50 C 1.2075(6) 0.1992(8) 0.2662(6) 0.055(4) Uani 1 1 d . . .
H50A H 1.2350 0.1526 0.2588 0.083 Uiso 1 1 calc R . .
H50B H 1.2200 0.2167 0.3117 0.083 Uiso 1 1 calc R . .
H50C H 1.2203 0.2388 0.2354 0.083 Uiso 1 1 calc R . .
C51 C 1.0785(7) 0.2503(8) 0.2701(7) 0.058(4) Uani 1 1 d . . .
H51A H 1.0914 0.2656 0.3162 0.087 Uiso 1 1 calc R . .
H51B H 1.0264 0.2365 0.2635 0.087 Uiso 1 1 calc R . .
H51C H 1.0878 0.2928 0.2409 0.087 Uiso 1 1 calc R . .
C52 C 1.1057(7) 0.1681(6) 0.1791(6) 0.038(3) Uani 1 1 d . . .
C53 C 1.0181(5) 0.1030(6) 0.0956(5) 0.033(3) Uani 1 1 d . . .
C54 C 0.9836(6) 0.1716(7) 0.0586(6) 0.043(3) Uani 1 1 d . . .
H54A H 1.0192 0.2135 0.0606 0.065 Uiso 1 1 calc R . .
H54B H 0.9400 0.1878 0.0791 0.065 Uiso 1 1 calc R . .
H54C H 0.9694 0.1578 0.0124 0.065 Uiso 1 1 calc R . .
C55 C 0.9608(6) 0.0390(8) 0.0995(6) 0.053(4) Uani 1 1 d . . .
H55A H 0.9198 0.0580 0.1222 0.080 Uiso 1 1 calc R . .
H55B H 0.9837 -0.0044 0.1239 0.080 Uiso 1 1 calc R . .
H55C H 0.9424 0.0227 0.0547 0.080 Uiso 1 1 calc R . .
C56 C 1.0801(5) 0.0712(6) 0.0582(5) 0.025(2) Uani 1 1 d . . .
C57 C 1.1922(6) 0.0008(7) 0.0628(6) 0.039(3) Uani 1 1 d . . .
H57A H 1.1705 -0.0310 0.0256 0.047 Uiso 1 1 calc R . .
H57B H 1.2196 -0.0337 0.0951 0.047 Uiso 1 1 calc R . .
C58 C 1.2467(6) 0.0549(8) 0.0366(5) 0.038(3) Uani 1 1 d . . .
O14 O 0.1145(4) 0.9269(4) 0.9098(4) 0.0338(18) Uani 1 1 d . . .
O15 O 0.1524(4) 0.9467(4) 0.8091(3) 0.0339(18) Uani 1 1 d . . .
O16 O 0.2592(4) 1.0917(4) 0.7576(3) 0.0394(19) Uani 1 1 d . . .
O17 O 0.4196(4) 0.9679(4) 0.7484(3) 0.0353(19) Uani 1 1 d . . .
O18 O 0.3401(4) 0.8931(4) 0.5983(4) 0.0374(19) Uani 1 1 d . . .
O19 O 0.3919(3) 1.0579(4) 0.5096(4) 0.0286(17) Uani 1 1 d . . .
O20 O 0.5621(4) 0.9988(4) 0.5005(4) 0.0345(19) Uani 1 1 d . . .
O21 O 0.5023(5) 0.8509(5) 0.3782(4) 0.045(2) Uani 1 1 d . . .
O22 O 0.4706(4) 0.9780(5) 0.2487(4) 0.0369(19) Uani 1 1 d . . .
O23 O 0.6664(4) 0.9911(5) 0.2315(4) 0.038(2) Uani 1 1 d . . .
O24 O 0.6594(4) 0.8147(4) 0.1440(4) 0.0395(19) Uani 1 1 d . . .
O25 O 0.5982(4) 0.9104(4) -0.0010(4) 0.0408(19) Uani 1 1 d . . .
O26 O 0.7992(4) 0.9917(6) 0.0038(4) 0.054(2) Uani 1 1 d . . .
N13 N 0.1468(4) 1.0433(5) 0.8829(4) 0.030(2) Uani 1 1 d . . .
H13N H 0.1356 1.0567 0.9223 0.035 Uiso 1 1 calc R . .
N14 N 0.2918(4) 1.0381(5) 0.8577(4) 0.031(2) Uani 1 1 d . . .
H14N H 0.2771 1.0251 0.8959 0.037 Uiso 1 1 calc R . .
N15 N 0.3042(4) 0.9262(5) 0.7642(4) 0.030(2) Uani 1 1 d . . .
H15N H 0.2688 0.9288 0.7903 0.036 Uiso 1 1 calc R . .
N16 N 0.2942(4) 0.9971(5) 0.6425(4) 0.028(2) Uani 1 1 d . . .
H16N H 0.2766 1.0166 0.6775 0.034 Uiso 1 1 calc R . .
N17 N 0.4330(4) 1.0336(5) 0.6152(4) 0.029(2) Uani 1 1 d . . .
H17N H 0.4218 1.0235 0.6553 0.035 Uiso 1 1 calc R . .
N18 N 0.4824(5) 0.9182(5) 0.5404(4) 0.033(2) Uani 1 1 d . . .
H18N H 0.4500 0.9120 0.5689 0.039 Uiso 1 1 calc R . .
N19 N 0.4291(4) 0.9405(6) 0.4119(4) 0.033(2) Uani 1 1 d . . .
H19N H 0.4131 0.9636 0.4459 0.039 Uiso 1 1 calc R . .
N20 N 0.5316(4) 1.0133(5) 0.3455(4) 0.027(2) Uani 1 1 d . . .
H20N H 0.5307 1.0171 0.3885 0.033 Uiso 1 1 calc R . .
N21 N 0.6135(5) 0.9033(5) 0.2929(5) 0.035(2) Uani 1 1 d . . .
H21N H 0.5879 0.8956 0.3266 0.042 Uiso 1 1 calc R . .
N22 N 0.5590(5) 0.8818(5) 0.1626(5) 0.036(2) Uani 1 1 d . . .
H22N H 0.5327 0.9002 0.1927 0.043 Uiso 1 1 calc R . .
N23 N 0.6378(5) 0.9774(6) 0.0910(5) 0.039(2) Uani 1 1 d . . .
H23N H 0.6328 0.9868 0.1327 0.047 Uiso 1 1 calc R . .
N24 N 0.7745(5) 0.9093(6) 0.0865(5) 0.055(3) Uani 1 1 d . . .
C59 C 0.1738(6) 0.8036(7) 0.8884(6) 0.038(3) Uani 1 1 d . . .
C60 C 0.1739(7) 0.7410(7) 0.8512(6) 0.043(3) Uani 1 1 d . . .
H60 H 0.1299 0.7253 0.8260 0.052 Uiso 1 1 calc R . .
C61 C 0.2385(6) 0.6979(8) 0.8487(6) 0.047(3) Uani 1 1 d . . .
H61 H 0.2399 0.6570 0.8184 0.056 Uiso 1 1 calc R . .
C62 C 0.3019(6) 0.7168(7) 0.8926(7) 0.047(4) Uani 1 1 d . . .
H62 H 0.3442 0.6852 0.8956 0.056 Uiso 1 1 calc R . .
C63 C 0.3008(6) 0.7802(7) 0.9296(6) 0.040(3) Uani 1 1 d . . .
H63 H 0.3440 0.7949 0.9564 0.048 Uiso 1 1 calc R . .
C64 C 0.2376(6) 0.8250(8) 0.9296(6) 0.042(3) Uani 1 1 d . . .
H64 H 0.2376 0.8690 0.9567 0.051 Uiso 1 1 calc R . .
C65 C 0.1049(6) 0.8484(7) 0.8915(7) 0.044(3) Uani 1 1 d . . .
H65A H 0.0760 0.8460 0.8477 0.053 Uiso 1 1 calc R . .
H65B H 0.0756 0.8234 0.9236 0.053 Uiso 1 1 calc R . .
C66 C 0.1387(5) 0.9699(6) 0.8622(6) 0.030(3) Uani 1 1 d . . .
C67 C 0.1738(5) 1.0988(6) 0.8393(5) 0.031(2) Uani 1 1 d . . .
H67 H 0.1359 1.1050 0.8005 0.037 Uiso 1 1 calc R . .
C68 C 0.1864(6) 1.1774(6) 0.8723(5) 0.037(3) Uani 1 1 d . . .
H68A H 0.2185 1.1702 0.9141 0.045 Uiso 1 1 calc R . .
H68B H 0.2137 1.2094 0.8431 0.045 Uiso 1 1 calc R . .
C69 C 0.1191(5) 1.2211(6) 0.8877(5) 0.038(3) Uani 1 1 d . . .
C70 C 0.1195(6) 1.2626(7) 0.9452(6) 0.053(3) Uani 1 1 d . . .
H70 H 0.1616 1.2587 0.9765 0.063 Uiso 1 1 calc R . .
C71 C 0.0639(6) 1.3088(8) 0.9604(7) 0.063(4) Uani 1 1 d . . .
H71 H 0.0682 1.3368 1.0006 0.075 Uiso 1 1 calc R . .
C72 C 0.0036(7) 1.3142(9) 0.9183(8) 0.065(4) Uani 1 1 d . . .
H72 H -0.0361 1.3460 0.9276 0.078 Uiso 1 1 calc R . .
C73 C 0.0003(8) 1.2731(11) 0.8616(9) 0.093(6) Uani 1 1 d . . .
H73 H -0.0430 1.2772 0.8318 0.111 Uiso 1 1 calc R . .
C74 C 0.0547(7) 1.2262(7) 0.8442(7) 0.067(4) Uani 1 1 d . . .
H74 H 0.0490 1.1981 0.8041 0.080 Uiso 1 1 calc R . .
C75 C 0.2448(6) 1.0760(6) 0.8135(6) 0.038(3) Uani 1 1 d . . .
C76 C 0.3660(5) 1.0180(6) 0.8441(5) 0.033(3) Uani 1 1 d . . .
C77 C 0.4135(6) 1.0896(7) 0.8376(6) 0.047(3) Uani 1 1 d . . .
H77A H 0.4134 1.1208 0.8775 0.070 Uiso 1 1 calc R . .
H77B H 0.3934 1.1193 0.7991 0.070 Uiso 1 1 calc R . .
H77C H 0.4640 1.0743 0.8320 0.070 Uiso 1 1 calc R . .
C78 C 0.4010(5) 0.9673(7) 0.9017(5) 0.038(3) Uani 1 1 d . . .
H78A H 0.3662 0.9274 0.9113 0.057 Uiso 1 1 calc R . .
H78B H 0.4128 0.9989 0.9411 0.057 Uiso 1 1 calc R . .
H78C H 0.4460 0.9438 0.8891 0.057 Uiso 1 1 calc R . .
C79 C 0.3665(6) 0.9678(6) 0.7783(5) 0.032(3) Uani 1 1 d . . .
C80 C 0.2958(6) 0.8771(7) 0.7055(5) 0.034(3) Uani 1 1 d . . .
C81 C 0.2166(5) 0.8522(7) 0.6944(6) 0.043(3) Uani 1 1 d . . .
H81A H 0.1849 0.8971 0.6879 0.065 Uiso 1 1 calc R . .
H81B H 0.2039 0.8237 0.7330 0.065 Uiso 1 1 calc R . .
H81C H 0.2095 0.8196 0.6551 0.065 Uiso 1 1 calc R . .
C82 C 0.3464(6) 0.8077(7) 0.7131(6) 0.045(3) Uani 1 1 d . . .
H82A H 0.3327 0.7758 0.7494 0.068 Uiso 1 1 calc R . .
H82B H 0.3973 0.8247 0.7229 0.068 Uiso 1 1 calc R . .
H82C H 0.3415 0.7782 0.6720 0.068 Uiso 1 1 calc R . .
C83 C 0.3133(6) 0.9228(8) 0.6441(6) 0.036(3) Uani 1 1 d . . .
C84 C 0.3011(5) 1.0473(6) 0.5861(5) 0.029(3) Uani 1 1 d . . .
C85 C 0.2475(5) 1.0221(8) 0.5269(5) 0.042(3) Uani 1 1 d . . .
H85A H 0.1975 1.0207 0.5399 0.063 Uiso 1 1 calc R . .
H85B H 0.2612 0.9712 0.5126 0.063 Uiso 1 1 calc R . .
H85C H 0.2497 1.0582 0.4905 0.063 Uiso 1 1 calc R . .
C86 C 0.2846(6) 1.1286(7) 0.6054(6) 0.043(3) Uani 1 1 d . . .
H86A H 0.3220 1.1458 0.6401 0.064 Uiso 1 1 calc R . .
H86B H 0.2362 1.1305 0.6219 0.064 Uiso 1 1 calc R . .
H86C H 0.2848 1.1618 0.5668 0.064 Uiso 1 1 calc R . .
C87 C 0.3786(6) 1.0480(6) 0.5683(5) 0.027(2) Uani 1 1 d . . .
C88 C 0.5107(6) 1.0339(7) 0.6035(6) 0.037(3) Uani 1 1 d . . .
C89 C 0.5361(6) 1.1158(7) 0.5895(6) 0.041(3) Uani 1 1 d . . .
H89A H 0.5263 1.1492 0.6262 0.062 Uiso 1 1 calc R . .
H89B H 0.5092 1.1344 0.5485 0.062 Uiso 1 1 calc R . .
H89C H 0.5888 1.1156 0.5851 0.062 Uiso 1 1 calc R . .
C90 C 0.5541(5) 0.9990(6) 0.6605(5) 0.031(3) Uani 1 1 d . . .
H90A H 0.5369 0.9469 0.6665 0.046 Uiso 1 1 calc R . .
H90B H 0.5484 1.0290 0.7003 0.046 Uiso 1 1 calc R . .
H90C H 0.6060 0.9980 0.6526 0.046 Uiso 1 1 calc R . .
C91 C 0.5196(5) 0.9842(7) 0.5403(5) 0.029(3) Uani 1 1 d . . .
C92 C 0.4947(6) 0.8543(7) 0.4930(6) 0.042(3) Uani 1 1 d . . .
C93 C 0.5738(6) 0.8256(7) 0.5033(6) 0.042(3) Uani 1 1 d . . .
H93A H 0.6077 0.8688 0.4989 0.051 Uiso 1 1 calc R . .
H93B H 0.5817 0.7880 0.4684 0.051 Uiso 1 1 calc R . .
C94 C 0.5925(7) 0.7872(6) 0.5733(6) 0.047(3) Uani 1 1 d . . .
H94A H 0.6425 0.7653 0.5765 0.056 Uiso 1 1 calc R . .
H94B H 0.5911 0.8261 0.6084 0.056 Uiso 1 1 calc R . .
C95 C 0.5370(8) 0.7249(8) 0.5826(6) 0.061(4) Uani 1 1 d . . .
H95A H 0.5426 0.6835 0.5505 0.073 Uiso 1 1 calc R . .
H95B H 0.5471 0.7033 0.6276 0.073 Uiso 1 1 calc R . .
C96 C 0.4612(7) 0.7530(8) 0.5736(6) 0.054(4) Uani 1 1 d . . .
H96A H 0.4546 0.7908 0.6087 0.065 Uiso 1 1 calc R . .
H96B H 0.4276 0.7099 0.5793 0.065 Uiso 1 1 calc R . .
C97 C 0.4387(7) 0.7912(7) 0.5041(6) 0.047(3) Uani 1 1 d . . .
H97A H 0.4383 0.7524 0.4687 0.057 Uiso 1 1 calc R . .
H97B H 0.3888 0.8132 0.5029 0.057 Uiso 1 1 calc R . .
C98 C 0.4729(7) 0.8849(7) 0.4222(6) 0.036(3) Uani 1 1 d . . .
C99 C 0.4039(6) 0.9680(7) 0.3446(6) 0.040(3) Uani 1 1 d . . .
C100 C 0.3611(6) 1.0405(8) 0.3512(6) 0.050(4) Uani 1 1 d . . .
H10X H 0.3916 1.0772 0.3781 0.075 Uiso 1 1 calc R . .
H10W H 0.3168 1.0293 0.3724 0.075 Uiso 1 1 calc R . .
H10C H 0.3473 1.0621 0.3073 0.075 Uiso 1 1 calc R . .
C101 C 0.3574(7) 0.9061(8) 0.3066(6) 0.057(4) Uani 1 1 d . . .
H10D H 0.3176 0.8904 0.3322 0.086 Uiso 1 1 calc R . .
H10E H 0.3885 0.8620 0.2995 0.086 Uiso 1 1 calc R . .
H10F H 0.3366 0.9263 0.2638 0.086 Uiso 1 1 calc R . .
C102 C 0.4701(5) 0.9847(7) 0.3083(5) 0.031(3) Uani 1 1 d . . .
C103 C 0.5971(6) 1.0372(6) 0.3178(5) 0.034(3) Uani 1 1 d . . .
C104 C 0.5808(7) 1.1091(7) 0.2738(6) 0.043(3) Uani 1 1 d . . .
H10G H 0.5615 1.1497 0.3002 0.065 Uiso 1 1 calc R . .
H10H H 0.5444 1.0965 0.2367 0.065 Uiso 1 1 calc R . .
H10I H 0.6262 1.1264 0.2570 0.065 Uiso 1 1 calc R . .
C105 C 0.6555(6) 1.0563(7) 0.3740(5) 0.039(3) Uani 1 1 d . . .
H10J H 0.6657 1.0112 0.4019 0.058 Uiso 1 1 calc R . .
H10K H 0.6379 1.0977 0.4006 0.058 Uiso 1 1 calc R . .
H10L H 0.7006 1.0723 0.3559 0.058 Uiso 1 1 calc R . .
C106 C 0.6266(5) 0.9740(6) 0.2759(5) 0.029(3) Uani 1 1 d . . .
C107 C 0.6396(7) 0.8365(7) 0.2585(6) 0.046(3) Uani 1 1 d . . .
C108 C 0.5962(9) 0.7659(7) 0.2803(6) 0.062(4) Uani 1 1 d . . .
H10M H 0.5437 0.7729 0.2665 0.093 Uiso 1 1 calc R . .
H10Y H 0.6040 0.7606 0.3284 0.093 Uiso 1 1 calc R . .
H10O H 0.6135 0.7199 0.2595 0.093 Uiso 1 1 calc R . .
C109 C 0.7187(8) 0.8274(8) 0.2734(7) 0.072(5) Uani 1 1 d . . .
H10P H 0.7318 0.8303 0.3212 0.108 Uiso 1 1 calc R . .
H10Q H 0.7440 0.8679 0.2516 0.108 Uiso 1 1 calc R . .
H10R H 0.7336 0.7777 0.2572 0.108 Uiso 1 1 calc R . .
C110 C 0.6199(6) 0.8455(7) 0.1822(5) 0.034(3) Uani 1 1 d . . .
C111 C 0.5326(6) 0.8932(6) 0.0926(6) 0.037(3) Uani 1 1 d . . .
C112 C 0.4701(5) 0.9536(7) 0.0902(5) 0.038(3) Uani 1 1 d . . .
H11A H 0.4863 0.9969 0.1184 0.057 Uiso 1 1 calc R . .
H11B H 0.4264 0.9307 0.1060 0.057 Uiso 1 1 calc R . .
H11C H 0.4584 0.9712 0.0446 0.057 Uiso 1 1 calc R . .
C113 C 0.5037(6) 0.8189(8) 0.0602(6) 0.050(3) Uani 1 1 d . . .
H11D H 0.4602 0.8021 0.0806 0.075 Uiso 1 1 calc R . .
H11E H 0.5418 0.7796 0.0664 0.075 Uiso 1 1 calc R . .
H11F H 0.4904 0.8274 0.0129 0.075 Uiso 1 1 calc R . .
C114 C 0.5938(6) 0.9263(7) 0.0567(6) 0.039(3) Uani 1 1 d . . .
C115 C 0.6944(6) 1.0173(6) 0.0578(6) 0.036(3) Uani 1 1 d . . .
H11G H 0.7116 1.0616 0.0852 0.044 Uiso 1 1 calc R . .
H11H H 0.6713 1.0371 0.0151 0.044 Uiso 1 1 calc R . .
C116 C 0.7606(6) 0.9699(8) 0.0448(6) 0.047(3) Uani 1 1 d . . .
O1S O 0.3233(4) 0.2534(5) 0.9880(4) 0.063(2) Uani 1 1 d . . .
H12N H 1.210(5) 0.145(7) 0.075(5) 0.076 Uiso 1 1 d 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 C8 1.349(12) . ?
O1 C7 1.422(14) . ?
O2 C8 1.233(11) . ?
O3 C17 1.201(12) . ?
O4 C21 1.255(12) . ?
O5 C25 1.238(12) . ?
O6 C29 1.220(11) . ?
O7 C33 1.239(12) . ?
O8 C40 1.227(13) . ?
O9 C44 1.212(12) . ?
O10 C48 1.202(12) . ?
O11 C52 1.185(12) . ?
O12 C56 1.229(11) . ?
O13 C58 1.242(12) . ?
N1 C8 1.349(13) . ?
N1 C9 1.461(13) . ?
N1 H1N 0.8800 . ?
N2 C17 1.367(12) . ?
N2 C18 1.418(13) . ?
N2 H2N 0.8800 . ?
N3 C21 1.301(14) . ?
N3 C22 1.488(14) . ?
N3 H3N 0.8800 . ?
N4 C25 1.330(13) . ?
N4 C26 1.462(13) . ?
N4 H4N 0.8800 . ?
N5 C29 1.363(13) . ?
N5 C30 1.464(12) . ?
N5 H5N 0.8800 . ?
N6 C33 1.349(13) . ?
N6 C34 1.425(13) . ?
N6 H6N 0.8800 . ?
N7 C40 1.403(15) . ?
N7 C41 1.427(13) . ?
N7 H7N 0.8800 . ?
N8 C44 1.344(13) . ?
N8 C45 1.482(13) . ?
N8 H8N 0.8800 . ?
N9 C48 1.399(15) . ?
N9 C49 1.451(14) . ?
N9 H9N 0.8800 . ?
N10 C52 1.364(14) . ?
N10 C53 1.472(13) . ?
N10 H10N 0.8800 . ?
N11 C56 1.332(13) . ?
N11 C57 1.413(13) . ?
N11 H11N 0.8800 . ?
N12 C58 1.335(15) . ?
N12 H12N 0.88(2) . ?
C1 C2 1.350(15) . ?
C1 C6 1.403(16) . ?
C1 C7 1.461(16) . ?
C2 C3 1.373(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C17 1.514(14) . ?
C9 C10 1.517(13) . ?
C9 H9 1.0000 . ?
C10 C11 1.467(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.393(13) . ?
C11 C16 1.410(14) . ?
C12 C13 1.410(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C21 1.498(16) . ?
C18 C20 1.534(15) . ?
C18 C19 1.566(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C25 1.513(15) . ?
C22 C23 1.518(15) . ?
C22 C24 1.555(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C29 1.528(14) . ?
C26 C27 1.537(14) . ?
C26 C28 1.562(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C33 1.504(14) . ?
C30 C32 1.542(15) . ?
C30 C31 1.568(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C39 1.526(16) . ?
C34 C35 1.537(16) . ?
C34 C40 1.538(16) . ?
C35 C36 1.499(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.48(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.587(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.478(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C42 1.493(16) . ?
C41 C43 1.531(15) . ?
C41 C44 1.566(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C48 1.511(14) . ?
C45 C46 1.511(14) . ?
C45 C47 1.537(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C51 1.509(17) . ?
C49 C50 1.541(15) . ?
C49 C52 1.557(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C54 1.521(15) . ?
C53 C56 1.536(14) . ?
C53 C55 1.546(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.514(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O14 C66 1.340(13) . ?
O14 C65 1.434(14) . ?
O15 C66 1.205(12) . ?
O16 C75 1.226(12) . ?
O17 C79 1.199(12) . ?
O18 C83 1.215(13) . ?
O19 C87 1.255(12) . ?
O20 C91 1.208(12) . ?
O21 C98 1.246(13) . ?
O22 C102 1.221(12) . ?
O23 C106 1.256(12) . ?
O24 C110 1.238(13) . ?
O25 C114 1.218(13) . ?
O26 C116 1.210(14) . ?
N13 C66 1.359(13) . ?
N13 C67 1.441(12) . ?
N13 H13N 0.8800 . ?
N14 C75 1.353(13) . ?
N14 C76 1.457(13) . ?
N14 H14N 0.8800 . ?
N15 C79 1.360(13) . ?
N15 C80 1.469(14) . ?
N15 H15N 0.8800 . ?
N16 C83 1.351(15) . ?
N16 C84 1.463(13) . ?
N16 H16N 0.8800 . ?
N17 C87 1.331(12) . ?
N17 C88 1.467(13) . ?
N17 H17N 0.8800 . ?
N18 C91 1.344(14) . ?
N18 C92 1.510(15) . ?
N18 H18N 0.8800 . ?
N19 C98 1.266(14) . ?
N19 C99 1.479(14) . ?
N19 H19N 0.8800 . ?
N20 C102 1.385(13) . ?
N20 C103 1.440(13) . ?
N20 H20N 0.8800 . ?
N21 C106 1.317(14) . ?
N21 C107 1.471(15) . ?
N21 H21N 0.8800 . ?
N22 C110 1.311(14) . ?
N22 C111 1.468(14) . ?
N22 H22N 0.8800 . ?
N23 C114 1.351(14) . ?
N23 C115 1.471(13) . ?
N23 H23N 0.8800 . ?
N24 C116 1.368(16) . ?
C59 C60 1.335(16) . ?
C59 C64 1.416(16) . ?
C59 C65 1.493(15) . ?
C60 C61 1.410(17) . ?
C60 H60 0.9500 . ?
C61 C62 1.427(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.344(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(16) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C67 C75 1.507(15) . ?
C67 C68 1.541(14) . ?
C67 H67 1.0000 . ?
C68 C69 1.513(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.378(15) . ?
C69 C74 1.402(15) . ?
C70 C71 1.363(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.330(17) . ?
C71 H71 0.9500 . ?
C72 C73 1.36(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(19) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C77 1.544(15) . ?
C76 C78 1.556(15) . ?
C76 C79 1.604(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C81 1.509(14) . ?
C80 C82 1.529(16) . ?
C80 C83 1.546(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 C87 1.502(14) . ?
C84 C86 1.519(16) . ?
C84 C85 1.538(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 C90 1.469(15) . ?
C88 C89 1.546(16) . ?
C88 C91 1.578(15) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 C93 1.529(16) . ?
C92 C97 1.542(17) . ?
C92 C98 1.551(17) . ?
C93 C94 1.580(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.520(19) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.466(18) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.582(17) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C99 C100 1.507(17) . ?
C99 C102 1.513(15) . ?
C99 C101 1.540(16) . ?
C100 H10X 0.9800 . ?
C100 H10W 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C103 C105 1.520(15) . ?
C103 C106 1.531(15) . ?
C103 C104 1.559(16) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C107 C109 1.458(17) . ?
C107 C108 1.562(19) . ?
C107 C110 1.567(16) . ?
C108 H10M 0.9800 . ?
C108 H10Y 0.9800 . ?
C108 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C111 C114 1.518(15) . ?
C111 C113 1.531(16) . ?
C111 C112 1.557(15) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C115 C116 1.518(16) . ?
C115 H11G 0.9900 . ?
C115 H11H 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
C8 O1 C7 114.9(9) . . ?
C8 N1 C9 121.5(9) . . ?
C8 N1 H1N 119.2 . . ?
C9 N1 H1N 119.3 . . ?
C17 N2 C18 121.5(8) . . ?
C17 N2 H2N 119.2 . . ?
C18 N2 H2N 119.2 . . ?
C21 N3 C22 123.2(9) . . ?
C21 N3 H3N 118.4 . . ?
C22 N3 H3N 118.4 . . ?
C25 N4 C26 121.6(9) . . ?
C25 N4 H4N 119.2 . . ?
C26 N4 H4N 119.2 . . ?
C29 N5 C30 119.6(8) . . ?
C29 N5 H5N 120.2 . . ?
C30 N5 H5N 120.2 . . ?
C33 N6 C34 125.9(9) . . ?
C33 N6 H6N 117.1 . . ?
C34 N6 H6N 117.1 . . ?
C40 N7 C41 120.5(9) . . ?
C40 N7 H7N 119.8 . . ?
C41 N7 H7N 119.8 . . ?
C44 N8 C45 122.1(8) . . ?
C44 N8 H8N 119.0 . . ?
C45 N8 H8N 119.0 . . ?
C48 N9 C49 124.1(9) . . ?
C48 N9 H9N 118.0 . . ?
C49 N9 H9N 118.0 . . ?
C52 N10 C53 122.8(8) . . ?
C52 N10 H10N 118.6 . . ?
C53 N10 H10N 118.6 . . ?
C56 N11 C57 121.1(9) . . ?
C56 N11 H11N 119.5 . . ?
C57 N11 H11N 119.5 . . ?
C58 N12 H12N 119(9) . . ?
C2 C1 C6 116.9(11) . . ?
C2 C1 C7 124.3(11) . . ?
C6 C1 C7 118.8(10) . . ?
C1 C2 C3 123.5(12) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.2(12) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(12) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 121.1(11) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C1 115.5(9) . . ?
O1 C7 H7A 108.4 . . ?
C1 C7 H7A 108.4 . . ?
O1 C7 H7B 108.4 . . ?
C1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 N1 123.8(9) . . ?
O2 C8 O1 123.1(10) . . ?
N1 C8 O1 113.1(9) . . ?
N1 C9 C17 111.1(8) . . ?
N1 C9 C10 111.1(8) . . ?
C17 C9 C10 112.9(8) . . ?
N1 C9 H9 107.1 . . ?
C17 C9 H9 107.1 . . ?
C10 C9 H9 107.1 . . ?
C11 C10 C9 114.3(8) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 116.1(9) . . ?
C12 C11 C10 123.0(9) . . ?
C16 C11 C10 120.8(9) . . ?
C11 C12 C13 120.3(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 122.6(11) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C13 118.1(12) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 121.2(11) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 121.4(10) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O3 C17 N2 121.4(10) . . ?
O3 C17 C9 121.9(9) . . ?
N2 C17 C9 116.3(9) . . ?
N2 C18 C21 112.8(9) . . ?
N2 C18 C20 110.6(9) . . ?
C21 C18 C20 110.7(9) . . ?
N2 C18 C19 107.4(8) . . ?
C21 C18 C19 106.3(9) . . ?
C20 C18 C19 108.8(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 119.2(11) . . ?
O4 C21 C18 120.7(11) . . ?
N3 C21 C18 120.1(10) . . ?
N3 C22 C25 110.7(9) . . ?
N3 C22 C23 108.2(9) . . ?
C25 C22 C23 112.5(9) . . ?
N3 C22 C24 108.9(8) . . ?
C25 C22 C24 106.3(9) . . ?
C23 C22 C24 110.1(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 124.0(10) . . ?
O5 C25 C22 119.0(10) . . ?
N4 C25 C22 117.0(10) . . ?
N4 C26 C29 111.3(9) . . ?
N4 C26 C27 112.5(8) . . ?
C29 C26 C27 108.0(8) . . ?
N4 C26 C28 107.5(8) . . ?
C29 C26 C28 108.4(9) . . ?
C27 C26 C28 109.1(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N5 122.0(9) . . ?
O6 C29 C26 121.0(9) . . ?
N5 C29 C26 116.6(9) . . ?
N5 C30 C33 110.2(8) . . ?
N5 C30 C32 111.2(8) . . ?
C33 C30 C32 110.5(8) . . ?
N5 C30 C31 107.4(8) . . ?
C33 C30 C31 108.5(8) . . ?
C32 C30 C31 109.0(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 N6 120.5(10) . . ?
O7 C33 C30 122.2(10) . . ?
N6 C33 C30 117.2(9) . . ?
N6 C34 C39 109.9(9) . . ?
N6 C34 C35 112.9(9) . . ?
C39 C34 C35 107.0(9) . . ?
N6 C34 C40 112.0(9) . . ?
C39 C34 C40 106.8(10) . . ?
C35 C34 C40 107.9(9) . . ?
C36 C35 C34 110.4(10) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 112.4(11) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 112.3(11) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 110.1(11) . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C34 115.9(11) . . ?
C38 C39 H39A 108.3 . . ?
C34 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
C34 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
O8 C40 N7 121.6(11) . . ?
O8 C40 C34 122.0(11) . . ?
N7 C40 C34 116.2(9) . . ?
N7 C41 C42 112.0(10) . . ?
N7 C41 C43 107.5(9) . . ?
C42 C41 C43 111.0(9) . . ?
N7 C41 C44 111.8(8) . . ?
C42 C41 C44 109.1(9) . . ?
C43 C41 C44 105.2(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 N8 124.1(10) . . ?
O9 C44 C41 120.3(10) . . ?
N8 C44 C41 115.6(9) . . ?
N8 C45 C48 112.8(9) . . ?
N8 C45 C46 106.4(8) . . ?
C48 C45 C46 106.5(9) . . ?
N8 C45 C47 109.8(8) . . ?
C48 C45 C47 109.8(9) . . ?
C46 C45 C47 111.4(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 N9 120.4(10) . . ?
O10 C48 C45 123.4(11) . . ?
N9 C48 C45 116.2(9) . . ?
N9 C49 C51 109.4(9) . . ?
N9 C49 C50 112.2(10) . . ?
C51 C49 C50 112.5(10) . . ?
N9 C49 C52 109.8(9) . . ?
C51 C49 C52 105.4(10) . . ?
C50 C49 C52 107.2(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O11 C52 N10 122.0(11) . . ?
O11 C52 C49 123.7(11) . . ?
N10 C52 C49 114.1(9) . . ?
N10 C53 C54 110.6(9) . . ?
N10 C53 C56 111.4(8) . . ?
C54 C53 C56 109.5(8) . . ?
N10 C53 C55 107.1(8) . . ?
C54 C53 C55 110.6(9) . . ?
C56 C53 C55 107.6(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O12 C56 N11 120.9(9) . . ?
O12 C56 C53 121.5(9) . . ?
N11 C56 C53 117.3(8) . . ?
N11 C57 C58 116.7(10) . . ?
N11 C57 H57A 108.1 . . ?
C58 C57 H57A 108.1 . . ?
N11 C57 H57B 108.1 . . ?
C58 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
O13 C58 N12 122.1(11) . . ?
O13 C58 C57 118.6(12) . . ?
N12 C58 C57 119.3(10) . . ?
C66 O14 C65 113.2(9) . . ?
C66 N13 C67 118.8(9) . . ?
C66 N13 H13N 120.6 . . ?
C67 N13 H13N 120.6 . . ?
C75 N14 C76 122.3(9) . . ?
C75 N14 H14N 118.9 . . ?
C76 N14 H14N 118.9 . . ?
C79 N15 C80 120.0(9) . . ?
C79 N15 H15N 120.0 . . ?
C80 N15 H15N 120.0 . . ?
C83 N16 C84 123.8(10) . . ?
C83 N16 H16N 118.1 . . ?
C84 N16 H16N 118.1 . . ?
C87 N17 C88 123.3(9) . . ?
C87 N17 H17N 118.4 . . ?
C88 N17 H17N 118.4 . . ?
C91 N18 C92 122.0(9) . . ?
C91 N18 H18N 119.0 . . ?
C92 N18 H18N 119.0 . . ?
C98 N19 C99 122.5(10) . . ?
C98 N19 H19N 118.8 . . ?
C99 N19 H19N 118.8 . . ?
C102 N20 C103 123.7(9) . . ?
C102 N20 H20N 118.2 . . ?
C103 N20 H20N 118.2 . . ?
C106 N21 C107 123.3(10) . . ?
C106 N21 H21N 118.4 . . ?
C107 N21 H21N 118.4 . . ?
C110 N22 C111 123.0(9) . . ?
C110 N22 H22N 118.5 . . ?
C111 N22 H22N 118.5 . . ?
C114 N23 C115 119.3(9) . . ?
C114 N23 H23N 120.3 . . ?
C115 N23 H23N 120.3 . . ?
C60 C59 C64 120.2(11) . . ?
C60 C59 C65 120.6(12) . . ?
C64 C59 C65 119.0(11) . . ?
C59 C60 C61 120.9(12) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 118.9(12) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C63 C62 C61 118.9(12) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 121.8(12) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C59 118.8(12) . . ?
C63 C64 H64 120.6 . . ?
C59 C64 H64 120.6 . . ?
O14 C65 C59 115.8(9) . . ?
O14 C65 H65A 108.3 . . ?
C59 C65 H65A 108.3 . . ?
O14 C65 H65B 108.3 . . ?
C59 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
O15 C66 O14 125.0(10) . . ?
O15 C66 N13 125.0(10) . . ?
O14 C66 N13 110.0(10) . . ?
N13 C67 C75 113.6(8) . . ?
N13 C67 C68 112.4(8) . . ?
C75 C67 C68 107.1(8) . . ?
N13 C67 H67 107.8 . . ?
C75 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C69 C68 C67 117.1(8) . . ?
C69 C68 H68A 108.0 . . ?
C67 C68 H68A 108.0 . . ?
C69 C68 H68B 108.0 . . ?
C67 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
C70 C69 C74 115.7(11) . . ?
C70 C69 C68 120.8(10) . . ?
C74 C69 C68 123.5(10) . . ?
C71 C70 C69 124.7(12) . . ?
C71 C70 H70 117.7 . . ?
C69 C70 H70 117.7 . . ?
C72 C71 C70 119.1(14) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 118.0(13) . . ?
C71 C72 H72 121.0 . . ?
C73 C72 H72 121.0 . . ?
C72 C73 C74 124.9(14) . . ?
C72 C73 H73 117.5 . . ?
C74 C73 H73 117.5 . . ?
C73 C74 C69 117.5(13) . . ?
C73 C74 H74 121.2 . . ?
C69 C74 H74 121.2 . . ?
O16 C75 N14 122.9(10) . . ?
O16 C75 C67 122.7(10) . . ?
N14 C75 C67 114.3(9) . . ?
N14 C76 C77 111.4(9) . . ?
N14 C76 C78 108.3(8) . . ?
C77 C76 C78 109.8(9) . . ?
N14 C76 C79 112.3(8) . . ?
C77 C76 C79 108.8(8) . . ?
C78 C76 C79 106.1(9) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O17 C79 N15 126.9(11) . . ?
O17 C79 C76 120.0(9) . . ?
N15 C79 C76 113.1(9) . . ?
N15 C80 C81 108.0(9) . . ?
N15 C80 C82 111.9(9) . . ?
C81 C80 C82 110.3(10) . . ?
N15 C80 C83 110.0(9) . . ?
C81 C80 C83 107.9(9) . . ?
C82 C80 C83 108.7(9) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O18 C83 N16 121.3(11) . . ?
O18 C83 C80 122.2(12) . . ?
N16 C83 C80 116.4(10) . . ?
N16 C84 C87 110.9(8) . . ?
N16 C84 C86 109.0(9) . . ?
C87 C84 C86 105.9(9) . . ?
N16 C84 C85 110.0(9) . . ?
C87 C84 C85 110.8(8) . . ?
C86 C84 C85 110.2(9) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O19 C87 N17 120.3(10) . . ?
O19 C87 C84 120.9(9) . . ?
N17 C87 C84 118.7(9) . . ?
N17 C88 C90 109.0(9) . . ?
N17 C88 C89 110.4(9) . . ?
C90 C88 C89 112.6(9) . . ?
N17 C88 C91 108.4(8) . . ?
C90 C88 C91 108.7(9) . . ?
C89 C88 C91 107.7(9) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C91 N18 123.1(10) . . ?
O20 C91 C88 124.0(10) . . ?
N18 C91 C88 112.3(9) . . ?
N18 C92 C93 111.1(9) . . ?
N18 C92 C97 107.1(10) . . ?
C93 C92 C97 112.3(11) . . ?
N18 C92 C98 107.1(10) . . ?
C93 C92 C98 112.9(10) . . ?
C97 C92 C98 105.9(9) . . ?
C92 C93 C94 112.1(10) . . ?
C92 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
C92 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C95 C94 C93 109.6(10) . . ?
C95 C94 H94A 109.8 . . ?
C93 C94 H94A 109.8 . . ?
C95 C94 H94B 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H94A C94 H94B 108.2 . . ?
C96 C95 C94 112.3(11) . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C97 114.1(11) . . ?
C95 C96 H96A 108.7 . . ?
C97 C96 H96A 108.7 . . ?
C95 C96 H96B 108.7 . . ?
C97 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C92 C97 C96 108.7(10) . . ?
C92 C97 H97A 110.0 . . ?
C96 C97 H97A 110.0 . . ?
C92 C97 H97B 110.0 . . ?
C96 C97 H97B 110.0 . . ?
H97A C97 H97B 108.3 . . ?
O21 C98 N19 124.3(11) . . ?
O21 C98 C92 114.4(11) . . ?
N19 C98 C92 121.2(10) . . ?
N19 C99 C100 108.0(10) . . ?
N19 C99 C102 109.1(9) . . ?
C100 C99 C102 109.3(10) . . ?
N19 C99 C101 109.7(10) . . ?
C100 C99 C101 112.1(10) . . ?
C102 C99 C101 108.6(9) . . ?
C99 C100 H10X 109.5 . . ?
C99 C100 H10W 109.5 . . ?
H10X C100 H10W 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10X C100 H10C 109.5 . . ?
H10W C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O22 C102 N20 119.2(10) . . ?
O22 C102 C99 123.9(9) . . ?
N20 C102 C99 116.8(9) . . ?
N20 C103 C105 108.5(9) . . ?
N20 C103 C106 111.4(9) . . ?
C105 C103 C106 108.5(8) . . ?
N20 C103 C104 110.1(8) . . ?
C105 C103 C104 109.3(10) . . ?
C106 C103 C104 109.0(9) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O23 C106 N21 123.3(10) . . ?
O23 C106 C103 119.5(10) . . ?
N21 C106 C103 116.9(9) . . ?
C109 C107 N21 110.8(10) . . ?
C109 C107 C108 112.3(12) . . ?
N21 C107 C108 107.3(10) . . ?
C109 C107 C110 109.7(11) . . ?
N21 C107 C110 109.9(10) . . ?
C108 C107 C110 106.8(10) . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10Y 109.5 . . ?
H10M C108 H10Y 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10Y C108 H10O 109.5 . . ?
C107 C109 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
O24 C110 N22 123.7(10) . . ?
O24 C110 C107 119.3(11) . . ?
N22 C110 C107 116.8(10) . . ?
N22 C111 C114 109.5(9) . . ?
N22 C111 C113 111.5(9) . . ?
C114 C111 C113 111.0(9) . . ?
N22 C111 C112 106.9(8) . . ?
C114 C111 C112 107.5(9) . . ?
C113 C111 C112 110.3(9) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
O25 C114 N23 123.7(11) . . ?
O25 C114 C111 120.3(10) . . ?
N23 C114 C111 115.9(10) . . ?
N23 C115 C116 115.7(10) . . ?
N23 C115 H11G 108.3 . . ?
C116 C115 H11G 108.3 . . ?
N23 C115 H11H 108.4 . . ?
C116 C115 H11H 108.4 . . ?
H11G C115 H11H 107.4 . . ?
O26 C116 N24 126.1(12) . . ?
O26 C116 C115 118.9(13) . . ?
N24 C116 C115 114.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(19) . . . . ?
C7 C1 C2 C3 178.7(12) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0.4(19) . . . . ?
C3 C4 C5 C6 -3.3(18) . . . . ?
C2 C1 C6 C5 -2.7(17) . . . . ?
C7 C1 C6 C5 178.3(11) . . . . ?
C4 C5 C6 C1 4.5(18) . . . . ?
C8 O1 C7 C1 -73.8(13) . . . . ?
C2 C1 C7 O1 -17.6(17) . . . . ?
C6 C1 C7 O1 161.3(10) . . . . ?
C9 N1 C8 O2 2.9(15) . . . . ?
C9 N1 C8 O1 -179.7(8) . . . . ?
C7 O1 C8 O2 -7.0(14) . . . . ?
C7 O1 C8 N1 175.6(9) . . . . ?
C8 N1 C9 C17 45.1(12) . . . . ?
C8 N1 C9 C10 -81.4(11) . . . . ?
N1 C9 C10 C11 -71.5(11) . . . . ?
C17 C9 C10 C11 162.9(8) . . . . ?
C9 C10 C11 C12 99.7(11) . . . . ?
C9 C10 C11 C16 -78.4(12) . . . . ?
C16 C11 C12 C13 2.2(15) . . . . ?
C10 C11 C12 C13 -176.0(10) . . . . ?
C11 C12 C13 C14 1.4(18) . . . . ?
C12 C13 C14 C15 -5(2) . . . . ?
C13 C14 C15 C16 5.8(19) . . . . ?
C12 C11 C16 C15 -1.8(16) . . . . ?
C10 C11 C16 C15 176.5(10) . . . . ?
C14 C15 C16 C11 -2.3(19) . . . . ?
C18 N2 C17 O3 0.5(15) . . . . ?
C18 N2 C17 C9 173.1(9) . . . . ?
N1 C9 C17 O3 -140.0(10) . . . . ?
C10 C9 C17 O3 -14.5(13) . . . . ?
N1 C9 C17 N2 47.5(11) . . . . ?
C10 C9 C17 N2 173.0(8) . . . . ?
C17 N2 C18 C21 56.6(13) . . . . ?
C17 N2 C18 C20 -68.0(12) . . . . ?
C17 N2 C18 C19 173.4(9) . . . . ?
C22 N3 C21 O4 2.4(16) . . . . ?
C22 N3 C21 C18 -178.3(9) . . . . ?
N2 C18 C21 O4 -152.0(10) . . . . ?
C20 C18 C21 O4 -27.5(14) . . . . ?
C19 C18 C21 O4 90.5(12) . . . . ?
N2 C18 C21 N3 28.7(14) . . . . ?
C20 C18 C21 N3 153.2(10) . . . . ?
C19 C18 C21 N3 -88.8(12) . . . . ?
C21 N3 C22 C25 51.9(13) . . . . ?
C21 N3 C22 C23 -71.8(13) . . . . ?
C21 N3 C22 C24 168.5(10) . . . . ?
C26 N4 C25 O5 -4.3(15) . . . . ?
C26 N4 C25 C22 176.1(9) . . . . ?
N3 C22 C25 O5 -144.6(9) . . . . ?
C23 C22 C25 O5 -23.4(14) . . . . ?
C24 C22 C25 O5 97.2(11) . . . . ?
N3 C22 C25 N4 35.0(12) . . . . ?
C23 C22 C25 N4 156.3(10) . . . . ?
C24 C22 C25 N4 -83.1(11) . . . . ?
C25 N4 C26 C29 56.0(13) . . . . ?
C25 N4 C26 C27 -65.3(12) . . . . ?
C25 N4 C26 C28 174.6(9) . . . . ?
C30 N5 C29 O6 5.1(16) . . . . ?
C30 N5 C29 C26 177.4(9) . . . . ?
N4 C26 C29 O6 -155.3(10) . . . . ?
C27 C26 C29 O6 -31.5(14) . . . . ?
C28 C26 C29 O6 86.6(12) . . . . ?
N4 C26 C29 N5 32.3(13) . . . . ?
C27 C26 C29 N5 156.1(10) . . . . ?
C28 C26 C29 N5 -85.8(12) . . . . ?
C29 N5 C30 C33 48.5(12) . . . . ?
C29 N5 C30 C32 -74.4(11) . . . . ?
C29 N5 C30 C31 166.5(10) . . . . ?
C34 N6 C33 O7 -3.7(16) . . . . ?
C34 N6 C33 C30 171.8(9) . . . . ?
N5 C30 C33 O7 -142.8(10) . . . . ?
C32 C30 C33 O7 -19.5(13) . . . . ?
C31 C30 C33 O7 99.9(11) . . . . ?
N5 C30 C33 N6 41.8(12) . . . . ?
C32 C30 C33 N6 165.1(8) . . . . ?
C31 C30 C33 N6 -75.4(11) . . . . ?
C33 N6 C34 C39 176.7(9) . . . . ?
C33 N6 C34 C35 -63.9(13) . . . . ?
C33 N6 C34 C40 58.1(13) . . . . ?
N6 C34 C35 C36 -61.8(14) . . . . ?
C39 C34 C35 C36 59.3(14) . . . . ?
C40 C34 C35 C36 173.9(10) . . . . ?
C34 C35 C36 C37 -60.4(15) . . . . ?
C35 C36 C37 C38 53.1(16) . . . . ?
C36 C37 C38 C39 -47.3(16) . . . . ?
C37 C38 C39 C34 51.3(14) . . . . ?
N6 C34 C39 C38 65.4(13) . . . . ?
C35 C34 C39 C38 -57.6(14) . . . . ?
C40 C34 C39 C38 -172.9(10) . . . . ?
C41 N7 C40 O8 1.7(16) . . . . ?
C41 N7 C40 C34 177.5(10) . . . . ?
N6 C34 C40 O8 -155.4(10) . . . . ?
C39 C34 C40 O8 84.2(13) . . . . ?
C35 C34 C40 O8 -30.5(15) . . . . ?
N6 C34 C40 N7 28.8(13) . . . . ?
C39 C34 C40 N7 -91.6(11) . . . . ?
C35 C34 C40 N7 153.7(9) . . . . ?
C40 N7 C41 C42 -67.7(12) . . . . ?
C40 N7 C41 C43 170.0(9) . . . . ?
C40 N7 C41 C44 55.1(13) . . . . ?
C45 N8 C44 O9 1.7(16) . . . . ?
C45 N8 C44 C41 -179.8(9) . . . . ?
N7 C41 C44 O9 -152.3(10) . . . . ?
C42 C41 C44 O9 -27.8(14) . . . . ?
C43 C41 C44 O9 91.3(12) . . . . ?
N7 C41 C44 N8 29.1(13) . . . . ?
C42 C41 C44 N8 153.6(10) . . . . ?
C43 C41 C44 N8 -87.2(11) . . . . ?
C44 N8 C45 C48 55.1(13) . . . . ?
C44 N8 C45 C46 171.5(10) . . . . ?
C44 N8 C45 C47 -67.8(12) . . . . ?
C49 N9 C48 O10 0.9(16) . . . . ?
C49 N9 C48 C45 -177.7(9) . . . . ?
N8 C45 C48 O10 -156.5(10) . . . . ?
C46 C45 C48 O10 87.1(13) . . . . ?
C47 C45 C48 O10 -33.7(14) . . . . ?
N8 C45 C48 N9 22.0(13) . . . . ?
C46 C45 C48 N9 -94.4(11) . . . . ?
C47 C45 C48 N9 144.8(9) . . . . ?
C48 N9 C49 C51 167.8(10) . . . . ?
C48 N9 C49 C50 -66.6(13) . . . . ?
C48 N9 C49 C52 52.6(14) . . . . ?
C53 N10 C52 O11 5.4(17) . . . . ?
C53 N10 C52 C49 -179.7(9) . . . . ?
N9 C49 C52 O11 -152.9(11) . . . . ?
C51 C49 C52 O11 89.3(14) . . . . ?
C50 C49 C52 O11 -30.8(16) . . . . ?
N9 C49 C52 N10 32.3(13) . . . . ?
C51 C49 C52 N10 -85.4(11) . . . . ?
C50 C49 C52 N10 154.5(10) . . . . ?
C52 N10 C53 C54 -72.0(12) . . . . ?
C52 N10 C53 C56 50.1(13) . . . . ?
C52 N10 C53 C55 167.4(10) . . . . ?
C57 N11 C56 O12 3.0(15) . . . . ?
C57 N11 C56 C53 177.9(9) . . . . ?
N10 C53 C56 O12 -154.6(9) . . . . ?
C54 C53 C56 O12 -32.0(13) . . . . ?
C55 C53 C56 O12 88.2(12) . . . . ?
N10 C53 C56 N11 30.5(13) . . . . ?
C54 C53 C56 N11 153.2(10) . . . . ?
C55 C53 C56 N11 -86.6(11) . . . . ?
C56 N11 C57 C58 71.2(13) . . . . ?
N11 C57 C58 O13 -166.5(10) . . . . ?
N11 C57 C58 N12 10.9(15) . . . . ?
C64 C59 C60 C61 -4.2(18) . . . . ?
C65 C59 C60 C61 -179.1(11) . . . . ?
C59 C60 C61 C62 7.3(18) . . . . ?
C60 C61 C62 C63 -7.4(18) . . . . ?
C61 C62 C63 C64 4.5(18) . . . . ?
C62 C63 C64 C59 -1.3(18) . . . . ?
C60 C59 C64 C63 1.1(17) . . . . ?
C65 C59 C64 C63 176.1(10) . . . . ?
C66 O14 C65 C59 72.4(13) . . . . ?
C60 C59 C65 O14 -156.3(11) . . . . ?
C64 C59 C65 O14 28.6(15) . . . . ?
C65 O14 C66 O15 -0.8(14) . . . . ?
C65 O14 C66 N13 -179.9(8) . . . . ?
C67 N13 C66 O15 -0.3(15) . . . . ?
C67 N13 C66 O14 178.8(8) . . . . ?
C66 N13 C67 C75 -53.0(12) . . . . ?
C66 N13 C67 C68 -174.7(9) . . . . ?
N13 C67 C68 C69 -68.7(11) . . . . ?
C75 C67 C68 C69 165.9(9) . . . . ?
C67 C68 C69 C70 141.4(10) . . . . ?
C67 C68 C69 C74 -42.4(15) . . . . ?
C74 C69 C70 C71 -2.5(18) . . . . ?
C68 C69 C70 C71 174.0(11) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C72 C73 C74 0(3) . . . . ?
C72 C73 C74 C69 -1(3) . . . . ?
C70 C69 C74 C73 2.2(19) . . . . ?
C68 C69 C74 C73 -174.2(13) . . . . ?
C76 N14 C75 O16 5.0(16) . . . . ?
C76 N14 C75 C67 -173.8(9) . . . . ?
N13 C67 C75 O16 144.7(10) . . . . ?
C68 C67 C75 O16 -90.5(12) . . . . ?
N13 C67 C75 N14 -36.5(13) . . . . ?
C68 C67 C75 N14 88.3(10) . . . . ?
C75 N14 C76 C77 65.4(13) . . . . ?
C75 N14 C76 C78 -173.7(9) . . . . ?
C75 N14 C76 C79 -56.9(13) . . . . ?
C80 N15 C79 O17 -2.5(17) . . . . ?
C80 N15 C79 C76 179.9(9) . . . . ?
N14 C76 C79 O17 155.1(10) . . . . ?
C77 C76 C79 O17 31.3(14) . . . . ?
C78 C76 C79 O17 -86.8(11) . . . . ?
N14 C76 C79 N15 -27.1(12) . . . . ?
C77 C76 C79 N15 -150.9(9) . . . . ?
C78 C76 C79 N15 91.0(10) . . . . ?
C79 N15 C80 C81 -167.9(10) . . . . ?
C79 N15 C80 C82 70.5(12) . . . . ?
C79 N15 C80 C83 -50.4(12) . . . . ?
C84 N16 C83 O18 2.3(15) . . . . ?
C84 N16 C83 C80 -174.8(8) . . . . ?
N15 C80 C83 O18 148.5(10) . . . . ?
C81 C80 C83 O18 -94.0(12) . . . . ?
C82 C80 C83 O18 25.6(14) . . . . ?
N15 C80 C83 N16 -34.4(12) . . . . ?
C81 C80 C83 N16 83.1(12) . . . . ?
C82 C80 C83 N16 -157.3(9) . . . . ?
C83 N16 C84 C87 -56.1(12) . . . . ?
C83 N16 C84 C86 -172.3(9) . . . . ?
C83 N16 C84 C85 66.8(12) . . . . ?
C88 N17 C87 O19 4.6(15) . . . . ?
C88 N17 C87 C84 -179.1(9) . . . . ?
N16 C84 C87 O19 149.1(9) . . . . ?
C86 C84 C87 O19 -92.7(11) . . . . ?
C85 C84 C87 O19 26.7(14) . . . . ?
N16 C84 C87 N17 -27.1(13) . . . . ?
C86 C84 C87 N17 91.0(11) . . . . ?
C85 C84 C87 N17 -149.5(10) . . . . ?
C87 N17 C88 C90 -167.0(10) . . . . ?
C87 N17 C88 C89 68.9(13) . . . . ?
C87 N17 C88 C91 -48.9(13) . . . . ?
C92 N18 C91 O20 4.2(16) . . . . ?
C92 N18 C91 C88 -167.1(9) . . . . ?
N17 C88 C91 O20 144.0(10) . . . . ?
C90 C88 C91 O20 -97.7(12) . . . . ?
C89 C88 C91 O20 24.6(14) . . . . ?
N17 C88 C91 N18 -44.8(12) . . . . ?
C90 C88 C91 N18 73.5(11) . . . . ?
C89 C88 C91 N18 -164.2(9) . . . . ?
C91 N18 C92 C93 61.3(13) . . . . ?
C91 N18 C92 C97 -175.7(10) . . . . ?
C91 N18 C92 C98 -62.4(12) . . . . ?
N18 C92 C93 C94 65.3(13) . . . . ?
C97 C92 C93 C94 -54.7(14) . . . . ?
C98 C92 C93 C94 -174.4(10) . . . . ?
C92 C93 C94 C95 54.3(13) . . . . ?
C93 C94 C95 C96 -55.4(14) . . . . ?
C94 C95 C96 C97 57.2(15) . . . . ?
N18 C92 C97 C96 -70.1(12) . . . . ?
C93 C92 C97 C96 52.2(14) . . . . ?
C98 C92 C97 C96 175.8(10) . . . . ?
C95 C96 C97 C92 -54.2(15) . . . . ?
C99 N19 C98 O21 4.3(17) . . . . ?
C99 N19 C98 C92 -176.3(10) . . . . ?
N18 C92 C98 O21 156.5(9) . . . . ?
C93 C92 C98 O21 33.9(14) . . . . ?
C97 C92 C98 O21 -89.4(12) . . . . ?
N18 C92 C98 N19 -23.0(14) . . . . ?
C93 C92 C98 N19 -145.6(11) . . . . ?
C97 C92 C98 N19 91.1(13) . . . . ?
C98 N19 C99 C100 -172.5(10) . . . . ?
C98 N19 C99 C102 -53.8(13) . . . . ?
C98 N19 C99 C101 65.1(13) . . . . ?
C103 N20 C102 O22 1.1(16) . . . . ?
C103 N20 C102 C99 -175.4(10) . . . . ?
N19 C99 C102 O22 148.9(11) . . . . ?
C100 C99 C102 O22 -93.2(13) . . . . ?
C101 C99 C102 O22 29.3(16) . . . . ?
N19 C99 C102 N20 -34.8(14) . . . . ?
C100 C99 C102 N20 83.1(12) . . . . ?
C101 C99 C102 N20 -154.4(10) . . . . ?
C102 N20 C103 C105 -173.5(10) . . . . ?
C102 N20 C103 C106 -54.1(13) . . . . ?
C102 N20 C103 C104 66.8(13) . . . . ?
C107 N21 C106 O23 -4.7(16) . . . . ?
C107 N21 C106 C103 -178.6(9) . . . . ?
N20 C103 C106 O23 156.4(9) . . . . ?
C105 C103 C106 O23 -84.2(12) . . . . ?
C104 C103 C106 O23 34.8(13) . . . . ?
N20 C103 C106 N21 -29.4(13) . . . . ?
C105 C103 C106 N21 90.0(11) . . . . ?
C104 C103 C106 N21 -151.1(10) . . . . ?
C106 N21 C107 C109 72.1(15) . . . . ?
C106 N21 C107 C108 -165.1(10) . . . . ?
C106 N21 C107 C110 -49.3(14) . . . . ?
C111 N22 C110 O24 -3.1(17) . . . . ?
C111 N22 C110 C107 -178.6(10) . . . . ?
C109 C107 C110 O24 29.4(16) . . . . ?
N21 C107 C110 O24 151.3(10) . . . . ?
C108 C107 C110 O24 -92.6(12) . . . . ?
C109 C107 C110 N22 -154.9(11) . . . . ?
N21 C107 C110 N22 -32.9(14) . . . . ?
C108 C107 C110 N22 83.2(12) . . . . ?
C110 N22 C111 C114 -50.9(13) . . . . ?
C110 N22 C111 C113 72.3(13) . . . . ?
C110 N22 C111 C112 -167.1(10) . . . . ?
C115 N23 C114 O25 0.4(17) . . . . ?
C115 N23 C114 C111 -174.6(9) . . . . ?
N22 C111 C114 O25 147.6(10) . . . . ?
C113 C111 C114 O25 24.1(15) . . . . ?
C112 C111 C114 O25 -96.6(12) . . . . ?
N22 C111 C114 N23 -37.3(13) . . . . ?
C113 C111 C114 N23 -160.8(10) . . . . ?
C112 C111 C114 N23 78.5(12) . . . . ?
C114 N23 C115 C116 -73.6(13) . . . . ?
N23 C115 C116 O26 161.2(10) . . . . ?
N23 C115 C116 N24 -25.0(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12N O11 0.88(2) 2.14(3) 3.012(12) 171(12) .
N23 H23N O23 0.88 2.04 2.865(12) 155.0 .
N22 H22N O22 0.88 2.17 3.023(12) 161.9 .
N21 H21N O21 0.88 2.13 2.958(13) 157.2 .
N20 H20N O20 0.88 2.31 3.156(11) 160.2 .
N19 H19N O19 0.88 2.16 2.993(12) 157.1 .
N18 H18N O18 0.88 2.18 3.005(12) 154.8 .
N17 H17N O17 0.88 2.14 2.980(11) 160.6 .
N16 H16N O16 0.88 2.15 2.995(12) 161.5 .
N15 H15N O15 0.88 2.23 3.038(11) 152.7 .
N14 H14N O13 0.88 2.08 2.881(12) 150.2 1_466
N13 H13N O12 0.88 1.98 2.829(11) 160.4 1_466
N11 H11N O10 0.88 2.07 2.926(11) 163.5 .
N10 H10N O9 0.88 2.07 2.912(11) 160.0 .
N9 H9N O8 0.88 2.06 2.910(11) 161.3 .
N8 H8N O7 0.88 2.28 3.108(11) 157.3 .
N7 H7N O6 0.88 2.16 2.963(12) 150.8 .
N6 H6N O5 0.88 2.26 3.056(11) 150.3 .
N5 H5N O4 0.88 2.15 2.953(11) 151.2 .
N4 H4N O3 0.88 2.19 3.004(11) 154.3 .
N3 H3N O2 0.88 2.21 2.970(10) 144.6 .
N2 H2N O26 0.88 2.11 2.958(11) 162.9 1_546
N1 H1N O25 0.88 2.04 2.899(11) 166.3 1_546

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.075
