# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_2012jh0003
_database_code_depnum_ccdc_archive 'CCDC 889033'
#TrackingRef 'Combined_0003_0050_0060_0070_mel.cif'


_audit_creation_method           SHELXL-97


_chemical_compound_source        'Jenny Hiscock'
_database_code_CSD               12JH0003
_database_code_depnum_ccdc_archive ?

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C16 H36 N)+, 8(H2 P O4)-, 2(C16 H13 N5 O), 12(H2 O)'
_chemical_formula_sum            'C160 H354 N18 O46 P8'
_chemical_formula_weight         3514.37

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   37.471(4)
_cell_length_b                   23.257(3)
_cell_length_c                   23.235(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20248(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28535
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7712
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51553
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.03
_reflns_number_total             27211
_reflns_number_gt                19879
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'

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

This is a large structure where the molecules have a many degrees of
freedom. As a result there is a large amount of minor disorder and it was
necessary to apply restraints to geometrical and thermal parameters. 4 of
the TBA molecules were modelled with some positional disorder of the arms.

The hydrogen atoms of the H2PO4 were placed in idealised positions (the
parent atoms identified by the two longest P-O bonds) and refined using
distance restraints and thermal parameters 1.2 times those of the parent
atom.

Hydrogen atoms for the water molecules were not included in the refined
model, but were included in the formula.

The residual electron density peaks are almost certainly related to
unresolved disorder of the TBA molecules or within the hydrogen bonded
dihydrogenphospahte chains.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(5)
_refine_ls_number_reflns         27211
_refine_ls_number_parameters     2222
_refine_ls_number_restraints     3624
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1207
_refine_ls_wR_factor_ref         0.3509
_refine_ls_wR_factor_gt          0.3130
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      4.595
_refine_ls_shift/su_max          0.065
_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 -0.72135(6) -0.09700(10) 0.26151(12) 0.0408(7) Uani 1 1 d U . .
N1 N -0.59513(10) -0.13024(19) 0.1828(2) 0.0694(13) Uani 1 1 d U . .
H1 H -0.5896 -0.1085 0.2125 0.083 Uiso 1 1 calc R . .
N2 N -0.66192(9) -0.09609(17) 0.24092(16) 0.0547(11) Uani 1 1 d U . .
H2 H -0.6412 -0.0830 0.2528 0.066 Uiso 1 1 calc R . .
N3 N -0.68235(9) -0.04493(16) 0.31880(15) 0.0505(10) Uani 1 1 d U . .
H3 H -0.6602 -0.0329 0.3218 0.061 Uiso 1 1 calc R . .
N4 N -0.69711(9) 0.00765(15) 0.40117(15) 0.0481(10) Uani 1 1 d U . .
N5 N -0.74100(8) -0.04585(12) 0.36036(15) 0.0401(9) Uani 1 1 d U . .
H5 H -0.7514 -0.0704 0.3370 0.048 Uiso 1 1 calc R . .
C1 C -0.57155(14) -0.1541(3) 0.1459(3) 0.0857(19) Uani 1 1 d U . .
H1A H -0.5464 -0.1493 0.1478 0.103 Uiso 1 1 calc R . .
C2 C -0.58854(14) -0.1854(3) 0.1065(3) 0.0870(17) Uani 1 1 d U . .
H2A H -0.5777 -0.2071 0.0766 0.104 Uiso 1 1 calc R . .
C3 C -0.62583(13) -0.1805(2) 0.1170(2) 0.0631(13) Uani 1 1 d U . .
C4 C -0.65764(14) -0.2056(2) 0.0930(2) 0.0663(14) Uani 1 1 d U . .
H4 H -0.6562 -0.2322 0.0620 0.080 Uiso 1 1 calc R . .
C5 C -0.69004(13) -0.19031(18) 0.1156(2) 0.0543(12) Uani 1 1 d U . .
H5A H -0.7112 -0.2048 0.0984 0.065 Uiso 1 1 calc R . .
C6 C -0.69270(12) -0.1536(2) 0.16376(19) 0.0547(13) Uani 1 1 d U . .
H6 H -0.7156 -0.1439 0.1785 0.066 Uiso 1 1 calc R . .
C7 C -0.66171(11) -0.13117(18) 0.19055(19) 0.0499(11) Uani 1 1 d U . .
C8 C -0.62828(12) -0.1449(2) 0.16719(19) 0.0545(12) Uani 1 1 d U . .
C9 C -0.69107(10) -0.08094(16) 0.27247(17) 0.0419(10) Uani 1 1 d U . .
C10 C -0.70578(10) -0.02769(16) 0.35886(18) 0.0419(10) Uani 1 1 d U . .
C11 C -0.72829(11) 0.01409(16) 0.43175(19) 0.0455(11) Uani 1 1 d U . .
C12 C -0.73485(14) 0.04910(17) 0.4808(2) 0.0559(12) Uani 1 1 d U . .
H12 H -0.7163 0.0708 0.4983 0.067 Uiso 1 1 calc R . .
C13 C -0.76906(13) 0.05013(17) 0.5019(2) 0.0533(12) Uani 1 1 d U . .
H13 H -0.7739 0.0722 0.5354 0.064 Uiso 1 1 calc R . .
C14 C -0.79694(13) 0.01999(18) 0.47588(19) 0.0524(12) Uani 1 1 d U . .
H14 H -0.8203 0.0237 0.4912 0.063 Uiso 1 1 calc R . .
C15 C -0.79166(11) -0.01584(18) 0.42756(19) 0.0485(11) Uani 1 1 d U . .
H15 H -0.8104 -0.0375 0.4105 0.058 Uiso 1 1 calc R . .
C16 C -0.75638(11) -0.01686(15) 0.40671(17) 0.0387(10) Uani 1 1 d U . .
O2 O 0.20356(6) -0.09907(11) 0.29657(12) 0.0426(8) Uani 1 1 d U . .
N6 N 0.08515(9) -0.11664(16) 0.39960(17) 0.0563(11) Uani 1 1 d U . .
H6A H 0.0786 -0.0934 0.3716 0.068 Uiso 1 1 calc R . .
N7 N 0.14329(8) -0.11383(13) 0.31390(16) 0.0445(9) Uani 1 1 d U . .
H7 H 0.1217 -0.1070 0.3008 0.053 Uiso 1 1 calc R . .
N8 N 0.16150(8) -0.06549(13) 0.23242(15) 0.0421(9) Uani 1 1 d U . .
H8 H 0.1388 -0.0656 0.2228 0.051 Uiso 1 1 calc R . .
N9 N 0.17370(9) -0.00130(14) 0.15686(16) 0.0481(10) Uani 1 1 d U . .
N10 N 0.22103(8) -0.04500(12) 0.19887(14) 0.0381(8) Uani 1 1 d U . .
H10 H 0.2328 -0.0672 0.2229 0.046 Uiso 1 1 calc R . .
C17 C 0.06543(12) -0.1310(2) 0.4448(2) 0.0672(14) Uani 1 1 d U . .
H17 H 0.0418 -0.1175 0.4514 0.081 Uiso 1 1 calc R . .
C18 C 0.08310(12) -0.16706(11) 0.4804(2) 0.0714(15) Uani 1 1 d U . .
H18 H 0.0745 -0.1834 0.5152 0.086 Uiso 1 1 calc R . .
C19 C 0.11716(11) -0.17561(19) 0.4551(2) 0.0515(12) Uani 1 1 d U . .
C20 C 0.14762(11) -0.21011(18) 0.4699(2) 0.0500(12) Uani 1 1 d U . .
H20 H 0.1481 -0.2322 0.5043 0.060 Uiso 1 1 calc R . .
C21 C 0.17634(10) -0.20997(17) 0.43203(19) 0.0459(11) Uani 1 1 d U . .
H21 H 0.1966 -0.2329 0.4408 0.055 Uiso 1 1 calc R . .
C22 C 0.17649(9) -0.17734(15) 0.38146(19) 0.0403(10) Uani 1 1 d U . .
H22 H 0.1972 -0.1768 0.3580 0.048 Uiso 1 1 calc R . .
C23 C 0.14622(10) -0.14516(15) 0.36490(18) 0.0393(10) Uani 1 1 d U . .
C24 C 0.11714(10) -0.14397(16) 0.4038(2) 0.0444(10) Uani 1 1 d U . .
C25 C 0.17148(9) -0.09276(14) 0.28240(19) 0.0397(10) Uani 1 1 d U . .
C26 C 0.18524(10) -0.03808(16) 0.19678(18) 0.0426(10) Uani 1 1 d U . .
C27 C 0.20528(12) 0.01538(16) 0.12951(17) 0.0440(10) Uani 1 1 d U . .
C28 C 0.21131(13) 0.05449(18) 0.08465(19) 0.0530(12) Uani 1 1 d U . .
H28 H 0.1918 0.0739 0.0672 0.064 Uiso 1 1 calc R . .
C29 C 0.24480(13) 0.06439(18) 0.0665(2) 0.0560(13) Uani 1 1 d U . .
H29 H 0.2487 0.0900 0.0352 0.067 Uiso 1 1 calc R . .
C30 C 0.27416(13) 0.03769(17) 0.09277(19) 0.0543(12) Uani 1 1 d U . .
H30 H 0.2975 0.0461 0.0791 0.065 Uiso 1 1 calc R . .
C31 C 0.27024(12) -0.00065(18) 0.13830(19) 0.0517(12) Uani 1 1 d U . .
H31 H 0.2901 -0.0188 0.1559 0.062 Uiso 1 1 calc R . .
C32 C 0.23567(10) -0.01079(15) 0.15632(17) 0.0386(10) Uani 1 1 d U . .
N11A N -0.24788(8) 0.12384(15) 0.08856(14) 0.0555(8) Uani 0.25 1 d PDU A 11
C33A C -0.26732(15) 0.1145(3) 0.0322(3) 0.0597(12) Uani 0.50 1 d PDU A 11
H33A H -0.2678 0.0727 0.0244 0.072 Uiso 0.50 1 calc PR A 11
H33B H -0.2532 0.1327 0.0012 0.072 Uiso 0.50 1 calc PR A 11
C34A C -0.30521(7) 0.1369(2) 0.0282(3) 0.0802(14) Uani 0.50 1 d PDU A 11
H34A H -0.3051 0.1795 0.0277 0.096 Uiso 0.50 1 calc PR A 11
H34B H -0.3192 0.1239 0.0618 0.096 Uiso 0.50 1 calc PR A 11
C35A C -0.32204(17) 0.1136(4) -0.0280(3) 0.0942(18) Uani 0.50 1 d PDU A 11
H35A H -0.3052 0.1203 -0.0602 0.113 Uiso 0.50 1 calc PR A 11
H35B H -0.3254 0.0716 -0.0241 0.113 Uiso 0.50 1 calc PR A 11
C36A C -0.35602(19) 0.1399(4) -0.0420(5) 0.092(2) Uani 0.50 1 d PDU A 11
H36A H -0.3645 0.1249 -0.0789 0.138 Uiso 0.50 1 calc PR A 11
H36B H -0.3531 0.1817 -0.0446 0.138 Uiso 0.50 1 calc PR A 11
H36C H -0.3734 0.1308 -0.0118 0.138 Uiso 0.50 1 calc PR A 11
N11B N -0.24788(8) 0.12384(15) 0.08856(14) 0.0555(8) Uani 0.25 1 d PDU A 12
C33B C -0.27284(14) 0.1104(3) 0.0393(3) 0.0597(12) Uani 0.50 1 d PDU A 12
H33C H -0.2729 0.0681 0.0341 0.072 Uiso 0.50 1 calc PR A 12
H33D H -0.2624 0.1272 0.0040 0.072 Uiso 0.50 1 calc PR A 12
C34B C -0.31132(15) 0.1297(4) 0.0423(3) 0.0802(14) Uani 0.50 1 d PDU A 12
H34C H -0.3125 0.1719 0.0474 0.096 Uiso 0.50 1 calc PR A 12
H34D H -0.3234 0.1113 0.0754 0.096 Uiso 0.50 1 calc PR A 12
C35B C -0.32985(19) 0.1121(4) -0.0146(3) 0.0942(18) Uani 0.50 1 d PDU A 12
H35C H -0.3115 0.1095 -0.0452 0.113 Uiso 0.50 1 calc PR A 12
H35D H -0.3403 0.0733 -0.0097 0.113 Uiso 0.50 1 calc PR A 12
C36B C -0.3576(2) 0.1509(4) -0.0335(4) 0.092(2) Uani 0.50 1 d PDU A 12
H36D H -0.3673 0.1376 -0.0704 0.138 Uiso 0.50 1 calc PR A 12
H36E H -0.3477 0.1896 -0.0381 0.138 Uiso 0.50 1 calc PR A 12
H36F H -0.3768 0.1518 -0.0048 0.138 Uiso 0.50 1 calc PR A 12
N11C N -0.24788(8) 0.12384(15) 0.08856(14) 0.0555(8) Uani 0.25 1 d PDU A 13
C41C C -0.20893(13) 0.11283(12) 0.0742(3) 0.0688(12) Uani 0.50 1 d PDU A 13
H41A H -0.2022 0.1376 0.0413 0.083 Uiso 0.50 1 calc PR A 13
H41B H -0.2064 0.0724 0.0616 0.083 Uiso 0.50 1 calc PR A 13
C42C C -0.18279(14) 0.1236(5) 0.1231(3) 0.0783(16) Uani 0.50 1 d PDU A 13
H42A H -0.1860 0.0936 0.1529 0.094 Uiso 0.50 1 calc PR A 13
H42B H -0.1881 0.1613 0.1410 0.094 Uiso 0.50 1 calc PR A 13
C43C C -0.14358(16) 0.1231(3) 0.1020(4) 0.0857(19) Uani 0.50 1 d PDU A 13
H43A H -0.1386 0.1590 0.0806 0.103 Uiso 0.50 1 calc PR A 13
H43B H -0.1274 0.1218 0.1357 0.103 Uiso 0.50 1 calc PR A 13
C44C C -0.1363(3) 0.0746(3) 0.0654(4) 0.111(3) Uani 0.50 1 d PDU A 13
H44A H -0.1115 0.0763 0.0522 0.167 Uiso 0.50 1 calc PR A 13
H44B H -0.1523 0.0755 0.0321 0.167 Uiso 0.50 1 calc PR A 13
H44C H -0.1401 0.0389 0.0870 0.167 Uiso 0.50 1 calc PR A 13
N11D N -0.24788(8) 0.12384(15) 0.08856(14) 0.0555(8) Uani 0.25 1 d PDU A 14
C41D C -0.21012(14) 0.1096(4) 0.0693(3) 0.0688(12) Uani 0.50 1 d PDU A 14
H41C H -0.2101 0.0702 0.0532 0.083 Uiso 0.50 1 calc PR A 14
H41D H -0.2034 0.1362 0.0379 0.083 Uiso 0.50 1 calc PR A 14
C42D C -0.18166(14) 0.1129(5) 0.1157(3) 0.0783(16) Uani 0.50 1 d PDU A 14
H42C H -0.1862 0.0824 0.1446 0.094 Uiso 0.50 1 calc PR A 14
H42D H -0.1836 0.1504 0.1355 0.094 Uiso 0.50 1 calc PR A 14
C43D C -0.14349(16) 0.1059(3) 0.0922(4) 0.0857(19) Uani 0.50 1 d PDU A 14
H43C H -0.1399 0.1350 0.0616 0.103 Uiso 0.50 1 calc PR A 14
H43D H -0.1266 0.1151 0.1237 0.103 Uiso 0.50 1 calc PR A 14
C44D C -0.1338(3) 0.0508(3) 0.0691(5) 0.111(3) Uani 0.50 1 d PDU A 14
H44D H -0.1089 0.0519 0.0562 0.167 Uiso 0.50 1 calc PR A 14
H44E H -0.1493 0.0416 0.0365 0.167 Uiso 0.50 1 calc PR A 14
H44F H -0.1365 0.0214 0.0990 0.167 Uiso 0.50 1 calc PR A 14
C37 C -0.25929(13) 0.08635(17) 0.1398(2) 0.0529(11) Uani 1 1 d U . .
H37A H -0.2465 0.1000 0.1745 0.063 Uiso 1 1 calc R A 11
H37B H -0.2851 0.0923 0.1465 0.063 Uiso 1 1 calc R A 11
C38 C -0.25253(14) 0.02163(18) 0.1332(2) 0.0642(14) Uani 1 1 d U A .
H38A H -0.2665 0.0065 0.1003 0.077 Uiso 1 1 calc R . .
H38B H -0.2269 0.0147 0.1254 0.077 Uiso 1 1 calc R . .
C39 C -0.26340(15) -0.00898(18) 0.1879(2) 0.0684(16) Uani 1 1 d U . .
H39A H -0.2894 -0.0036 0.1936 0.082 Uiso 1 1 calc R A .
H39B H -0.2510 0.0093 0.2207 0.082 Uiso 1 1 calc R . .
C40 C -0.25524(17) -0.0729(2) 0.1885(3) 0.081(2) Uani 1 1 d U A .
H40A H -0.2630 -0.0895 0.2252 0.122 Uiso 1 1 calc R . .
H40B H -0.2295 -0.0788 0.1839 0.122 Uiso 1 1 calc R . .
H40C H -0.2679 -0.0918 0.1568 0.122 Uiso 1 1 calc R . .
C45 C -0.25266(15) 0.18464(18) 0.1099(2) 0.0612(13) Uani 1 1 d U . .
H45A H -0.2380 0.1902 0.1449 0.073 Uiso 1 1 calc R A 11
H45B H -0.2780 0.1905 0.1206 0.073 Uiso 1 1 calc R A 11
C46 C -0.24189(8) 0.23015(10) 0.0644(3) 0.101(2) Uani 1 1 d U A .
H46A H -0.2168 0.2240 0.0528 0.121 Uiso 1 1 calc R . .
H46B H -0.2571 0.2258 0.0298 0.121 Uiso 1 1 calc R . .
C47 C -0.24616(17) 0.2897(2) 0.0884(3) 0.0827(19) Uani 1 1 d U . .
H47A H -0.2699 0.2935 0.1066 0.099 Uiso 1 1 calc R A .
H47B H -0.2446 0.3182 0.0568 0.099 Uiso 1 1 calc R . .
C48 C -0.21714(14) 0.3019(2) 0.1329(3) 0.0831(19) Uani 1 1 d U A .
H48A H -0.2199 0.3411 0.1475 0.125 Uiso 1 1 calc R . .
H48B H -0.1936 0.2978 0.1148 0.125 Uiso 1 1 calc R . .
H48C H -0.2193 0.2745 0.1648 0.125 Uiso 1 1 calc R . .
N12 N -0.10488(8) -0.20480(15) 0.28595(18) 0.0556(10) Uani 1 1 d U . .
C49 C -0.11916(7) -0.15149(17) 0.2570(2) 0.0750(14) Uani 1 1 d U . .
H49A H -0.0997 -0.1231 0.2528 0.090 Uiso 1 1 calc R . .
H49B H -0.1379 -0.1341 0.2814 0.090 Uiso 1 1 calc R . .
C50 C -0.13504(17) -0.1654(3) 0.1965(3) 0.0931(18) Uani 1 1 d U . .
H50A H -0.1167 -0.1847 0.1727 0.112 Uiso 1 1 calc R . .
H50B H -0.1554 -0.1922 0.2008 0.112 Uiso 1 1 calc R . .
C51 C -0.1475(2) -0.1108(3) 0.1662(3) 0.113(2) Uani 1 1 d U . .
H51A H -0.1647 -0.0903 0.1913 0.136 Uiso 1 1 calc R . .
H51B H -0.1268 -0.0852 0.1598 0.136 Uiso 1 1 calc R . .
C52 C -0.16478(8) -0.1231(2) 0.1102(2) 0.148(3) Uani 1 1 d U . .
H52A H -0.1724 -0.0870 0.0923 0.222 Uiso 1 1 calc R . .
H52B H -0.1856 -0.1479 0.1163 0.222 Uiso 1 1 calc R . .
H52C H -0.1477 -0.1426 0.0848 0.222 Uiso 1 1 calc R . .
C53 C -0.13286(12) -0.25103(18) 0.2925(2) 0.0570(13) Uani 1 1 d U . .
H53A H -0.1214 -0.2853 0.3098 0.068 Uiso 1 1 calc R . .
H53B H -0.1414 -0.2620 0.2537 0.068 Uiso 1 1 calc R . .
C54 C -0.16508(11) -0.23516(19) 0.3290(2) 0.0529(12) Uani 1 1 d U . .
H54A H -0.1775 -0.2018 0.3116 0.063 Uiso 1 1 calc R . .
H54B H -0.1572 -0.2241 0.3681 0.063 Uiso 1 1 calc R . .
C55 C -0.19068(11) -0.28620(18) 0.3327(2) 0.0564(14) Uani 1 1 d U . .
H55A H -0.1991 -0.2956 0.2934 0.068 Uiso 1 1 calc R . .
H55B H -0.1774 -0.3200 0.3473 0.068 Uiso 1 1 calc R . .
C56 C -0.22241(12) -0.2767(2) 0.3703(3) 0.0731(17) Uani 1 1 d U . .
H56A H -0.2372 -0.3114 0.3707 0.110 Uiso 1 1 calc R . .
H56B H -0.2364 -0.2443 0.3555 0.110 Uiso 1 1 calc R . .
H56C H -0.2145 -0.2680 0.4096 0.110 Uiso 1 1 calc R . .
C57 C -0.09198(12) -0.18365(19) 0.3459(2) 0.0553(12) Uani 1 1 d U . .
H57A H -0.0723 -0.1559 0.3403 0.066 Uiso 1 1 calc R . .
H57B H -0.1118 -0.1630 0.3650 0.066 Uiso 1 1 calc R . .
C58 C -0.07934(12) -0.2307(2) 0.3849(2) 0.0615(13) Uani 1 1 d U . .
H58A H -0.0593 -0.2515 0.3665 0.074 Uiso 1 1 calc R . .
H58B H -0.0990 -0.2584 0.3915 0.074 Uiso 1 1 calc R . .
C59 C -0.06724(15) -0.2064(3) 0.4415(3) 0.090(2) Uani 1 1 d U . .
H59A H -0.0870 -0.1841 0.4589 0.107 Uiso 1 1 calc R . .
H59B H -0.0471 -0.1797 0.4348 0.107 Uiso 1 1 calc R . .
C60 C -0.05538(17) -0.2541(4) 0.4839(3) 0.113(2) Uani 1 1 d U . .
H60A H -0.0479 -0.2365 0.5203 0.169 Uiso 1 1 calc R . .
H60B H -0.0354 -0.2755 0.4673 0.169 Uiso 1 1 calc R . .
H60C H -0.0754 -0.2803 0.4910 0.169 Uiso 1 1 calc R . .
C61 C -0.07361(12) -0.23149(19) 0.2527(2) 0.0586(13) Uani 1 1 d U . .
H61A H -0.0653 -0.2656 0.2744 0.070 Uiso 1 1 calc R . .
H61B H -0.0827 -0.2453 0.2152 0.070 Uiso 1 1 calc R . .
C62 C -0.04188(7) -0.19344(19) 0.2415(2) 0.0907(16) Uani 1 1 d U . .
H62A H -0.0505 -0.1563 0.2258 0.109 Uiso 1 1 calc R . .
H62B H -0.0299 -0.1853 0.2786 0.109 Uiso 1 1 calc R . .
C63 C -0.01556(15) -0.2175(4) 0.2015(3) 0.107(2) Uani 1 1 d U . .
H63A H -0.0167 -0.2600 0.2011 0.129 Uiso 1 1 calc R . .
H63B H 0.0089 -0.2055 0.2122 0.129 Uiso 1 1 calc R . .
C64 C -0.0259(2) -0.1932(4) 0.1444(3) 0.116(3) Uani 1 1 d U . .
H64A H -0.0101 -0.2085 0.1146 0.173 Uiso 1 1 calc R . .
H64B H -0.0239 -0.1512 0.1455 0.173 Uiso 1 1 calc R . .
H64C H -0.0506 -0.2039 0.1357 0.173 Uiso 1 1 calc R . .
N13 N 0.13778(10) -0.32142(14) 0.27316(16) 0.0550(10) Uani 1 1 d U . .
C65 C 0.13867(15) -0.37105(19) 0.3165(2) 0.0651(14) Uani 1 1 d U . .
H65A H 0.1148 -0.3893 0.3176 0.078 Uiso 1 1 calc R . .
H65B H 0.1559 -0.4003 0.3029 0.078 Uiso 1 1 calc R . .
C66 C 0.14890(14) -0.35294(18) 0.3773(2) 0.0567(13) Uani 1 1 d U . .
H66A H 0.1312 -0.3250 0.3920 0.068 Uiso 1 1 calc R . .
H66B H 0.1726 -0.3340 0.3767 0.068 Uiso 1 1 calc R . .
C67 C 0.15019(16) -0.40641(19) 0.4177(2) 0.0687(16) Uani 1 1 d U . .
H67A H 0.1265 -0.4251 0.4179 0.082 Uiso 1 1 calc R . .
H67B H 0.1676 -0.4344 0.4022 0.082 Uiso 1 1 calc R . .
C68 C 0.16046(17) -0.3916(2) 0.4790(2) 0.0846(18) Uani 1 1 d U . .
H68A H 0.1605 -0.4266 0.5024 0.127 Uiso 1 1 calc R . .
H68B H 0.1432 -0.3642 0.4948 0.127 Uiso 1 1 calc R . .
H68C H 0.1843 -0.3743 0.4793 0.127 Uiso 1 1 calc R . .
C69 C 0.11329(12) -0.27323(19) 0.2942(2) 0.0555(12) Uani 1 1 d U . .
H69A H 0.1242 -0.2560 0.3290 0.067 Uiso 1 1 calc R . .
H69B H 0.1127 -0.2430 0.2642 0.067 Uiso 1 1 calc R . .
C70 C 0.07549(13) -0.2893(2) 0.3084(2) 0.0697(15) Uani 1 1 d U . .
H70A H 0.0627 -0.3006 0.2728 0.084 Uiso 1 1 calc R . .
H70B H 0.0753 -0.3226 0.3350 0.084 Uiso 1 1 calc R . .
C71 C 0.05740(12) -0.2401(3) 0.3353(3) 0.0799(18) Uani 1 1 d U . .
H71A H 0.0588 -0.2068 0.3088 0.096 Uiso 1 1 calc R . .
H71B H 0.0704 -0.2297 0.3709 0.096 Uiso 1 1 calc R . .
C72 C 0.01675(15) -0.2511(4) 0.3510(3) 0.131(3) Uani 1 1 d U . .
H72A H 0.0066 -0.2163 0.3684 0.196 Uiso 1 1 calc R . .
H72B H 0.0151 -0.2830 0.3784 0.196 Uiso 1 1 calc R . .
H72C H 0.0035 -0.2607 0.3160 0.196 Uiso 1 1 calc R . .
C73 C 0.17546(13) -0.29715(18) 0.2650(2) 0.0593(13) Uani 1 1 d U . .
H73A H 0.1830 -0.2796 0.3019 0.071 Uiso 1 1 calc R . .
H73B H 0.1918 -0.3297 0.2572 0.071 Uiso 1 1 calc R . .
C74 C 0.18040(13) -0.25288(18) 0.2178(2) 0.0593(13) Uani 1 1 d U . .
H74A H 0.1629 -0.2213 0.2230 0.071 Uiso 1 1 calc R . .
H74B H 0.1759 -0.2710 0.1799 0.071 Uiso 1 1 calc R . .
C75 C 0.21801(13) -0.2285(2) 0.2190(2) 0.0647(15) Uani 1 1 d U . .
H75A H 0.2220 -0.2099 0.2568 0.078 Uiso 1 1 calc R . .
H75B H 0.2199 -0.1983 0.1891 0.078 Uiso 1 1 calc R . .
C76 C 0.24776(13) -0.2728(2) 0.2090(3) 0.0682(16) Uani 1 1 d U . .
H76A H 0.2710 -0.2536 0.2109 0.102 Uiso 1 1 calc R . .
H76B H 0.2447 -0.2904 0.1710 0.102 Uiso 1 1 calc R . .
H76C H 0.2465 -0.3026 0.2387 0.102 Uiso 1 1 calc R . .
C77 C 0.12374(16) -0.3460(2) 0.2167(2) 0.0720(15) Uani 1 1 d U . .
H77A H 0.1006 -0.3653 0.2244 0.086 Uiso 1 1 calc R . .
H77B H 0.1190 -0.3138 0.1900 0.086 Uiso 1 1 calc R . .
C78 C 0.14776(17) -0.3879(2) 0.1874(2) 0.0798(17) Uani 1 1 d U . .
H78A H 0.1526 -0.4209 0.2131 0.096 Uiso 1 1 calc R . .
H78B H 0.1708 -0.3692 0.1780 0.096 Uiso 1 1 calc R . .
C79 C 0.1290(2) -0.4096(3) 0.1299(3) 0.100(2) Uani 1 1 d U . .
H79A H 0.1057 -0.4275 0.1391 0.120 Uiso 1 1 calc R . .
H79B H 0.1247 -0.3767 0.1037 0.120 Uiso 1 1 calc R . .
C80 C 0.1540(2) -0.4546(2) 0.1001(2) 0.097(2) Uani 1 1 d U . .
H80A H 0.1427 -0.4683 0.0646 0.145 Uiso 1 1 calc R . .
H80B H 0.1579 -0.4871 0.1262 0.145 Uiso 1 1 calc R . .
H80C H 0.1769 -0.4365 0.0910 0.145 Uiso 1 1 calc R . .
N14A N 0.50734(11) -0.02637(14) 0.57233(15) 0.0732(9) Uani 0.25 1 d PDU B 5
C81A C 0.5220(2) -0.0530(2) 0.5181(3) 0.0702(14) Uani 0.50 1 d PDU B 5
H81A H 0.5038 -0.0518 0.4872 0.084 Uiso 0.50 1 calc PR B 5
H81B H 0.5432 -0.0313 0.5049 0.084 Uiso 0.50 1 calc PR B 5
C82A C 0.53216(13) -0.11447(14) 0.53047(17) 0.0605(14) Uani 0.50 1 d PDU B 5
H82A H 0.5108 -0.1371 0.5412 0.073 Uiso 0.50 1 calc PR B 5
H82B H 0.5495 -0.1162 0.5626 0.073 Uiso 0.50 1 calc PR B 5
C83A C 0.5490(2) -0.1387(3) 0.4747(3) 0.0693(18) Uani 0.50 1 d PDU B 5
H83A H 0.5313 -0.1395 0.4431 0.083 Uiso 0.50 1 calc PR B 5
H83B H 0.5697 -0.1151 0.4626 0.083 Uiso 0.50 1 calc PR B 5
C84A C 0.56032(19) -0.19631(11) 0.4894(4) 0.075(2) Uani 0.50 1 d PDU B 5
H84A H 0.5670 -0.2170 0.4543 0.113 Uiso 0.50 1 calc PR B 5
H84B H 0.5407 -0.2166 0.5085 0.113 Uiso 0.50 1 calc PR B 5
H84C H 0.5809 -0.1944 0.5154 0.113 Uiso 0.50 1 calc PR B 5
N14B N 0.50734(11) -0.02637(14) 0.57233(15) 0.0732(9) Uani 0.25 1 d PDU B 6
C81B C 0.51777(8) -0.07476(13) 0.52894(13) 0.0702(14) Uani 0.50 1 d PDU B 6
H81C H 0.5005 -0.0723 0.4968 0.084 Uiso 0.50 1 calc PR B 6
H81D H 0.5413 -0.0639 0.5129 0.084 Uiso 0.50 1 calc PR B 6
C82B C 0.5203(2) -0.1371(2) 0.5448(3) 0.0605(14) Uani 0.50 1 d PDU B 6
H82C H 0.4965 -0.1509 0.5570 0.073 Uiso 0.50 1 calc PR B 6
H82D H 0.5368 -0.1414 0.5778 0.073 Uiso 0.50 1 calc PR B 6
C83B C 0.53373(16) -0.1744(3) 0.4941(3) 0.0693(18) Uani 0.50 1 d PDU B 6
H83C H 0.5308 -0.2153 0.5047 0.083 Uiso 0.50 1 calc PR B 6
H83D H 0.5182 -0.1670 0.4604 0.083 Uiso 0.50 1 calc PR B 6
C84B C 0.57037(10) -0.16553(17) 0.4768(2) 0.075(2) Uani 0.50 1 d PDU B 6
H84D H 0.5745 -0.1840 0.4395 0.113 Uiso 0.50 1 calc PR B 6
H84E H 0.5863 -0.1823 0.5057 0.113 Uiso 0.50 1 calc PR B 6
H84F H 0.5751 -0.1242 0.4735 0.113 Uiso 0.50 1 calc PR B 6
N14C N 0.50734(11) -0.02637(14) 0.57233(15) 0.0732(9) Uani 0.25 1 d PDU B 7
C89C C 0.5015(2) 0.0382(2) 0.5574(3) 0.0774(16) Uani 0.50 1 d PDU B 7
H89A H 0.5254 0.0549 0.5503 0.093 Uiso 0.50 1 calc PR B 7
H89B H 0.4886 0.0394 0.5203 0.093 Uiso 0.50 1 calc PR B 7
C90C C 0.4823(2) 0.0788(2) 0.5976(4) 0.079(2) Uani 0.50 1 d PDU B 7
H90A H 0.4953 0.0802 0.6347 0.095 Uiso 0.50 1 calc PR B 7
H90B H 0.4581 0.0637 0.6052 0.095 Uiso 0.50 1 calc PR B 7
C91C C 0.4793(3) 0.1411(2) 0.5727(4) 0.082(2) Uani 0.50 1 d PDU B 7
H91A H 0.5035 0.1558 0.5643 0.098 Uiso 0.50 1 calc PR B 7
H91B H 0.4659 0.1398 0.5361 0.098 Uiso 0.50 1 calc PR B 7
C92C C 0.4615(3) 0.1807(3) 0.6121(4) 0.102(3) Uani 0.50 1 d PDU B 7
H92A H 0.4621 0.2196 0.5961 0.152 Uiso 0.50 1 calc PR B 7
H92B H 0.4738 0.1803 0.6494 0.152 Uiso 0.50 1 calc PR B 7
H92C H 0.4366 0.1686 0.6174 0.152 Uiso 0.50 1 calc PR B 7
N14D N 0.50734(11) -0.02637(14) 0.57233(15) 0.0732(9) Uani 0.25 1 d PDU B 8
C89D C 0.5036(3) 0.0278(2) 0.5379(3) 0.0774(16) Uani 0.50 1 d PDU B 8
H89C H 0.4876 0.0205 0.5047 0.093 Uiso 0.50 1 calc PR B 8
H89D H 0.5273 0.0388 0.5225 0.093 Uiso 0.50 1 calc PR B 8
C90D C 0.4888(3) 0.0775(2) 0.5727(3) 0.079(2) Uani 0.50 1 d PDU B 8
H90C H 0.5011 0.0801 0.6104 0.095 Uiso 0.50 1 calc PR B 8
H90D H 0.4629 0.0720 0.5797 0.095 Uiso 0.50 1 calc PR B 8
C91D C 0.4951(2) 0.1327(2) 0.5375(4) 0.082(2) Uani 0.50 1 d PDU B 8
H91C H 0.5210 0.1414 0.5370 0.098 Uiso 0.50 1 calc PR B 8
H91D H 0.4874 0.1262 0.4973 0.098 Uiso 0.50 1 calc PR B 8
C92D C 0.4763(3) 0.1810(3) 0.5605(6) 0.102(3) Uani 0.50 1 d PDU B 8
H92D H 0.4808 0.2150 0.5366 0.152 Uiso 0.50 1 calc PR B 8
H92E H 0.4844 0.1884 0.5999 0.152 Uiso 0.50 1 calc PR B 8
H92F H 0.4506 0.1728 0.5607 0.152 Uiso 0.50 1 calc PR B 8
C85 C 0.53347(15) -0.0259(3) 0.6229(3) 0.0920(16) Uani 1 1 d U . .
H85A H 0.5256 0.0042 0.6502 0.110 Uiso 1 1 calc R B 5
H85B H 0.5314 -0.0633 0.6430 0.110 Uiso 1 1 calc R B 5
C86 C 0.57163(8) -0.01587(14) 0.61024(13) 0.124(3) Uani 1 1 d U B .
H86A H 0.5784 -0.0375 0.5752 0.149 Uiso 1 1 calc R . .
H86B H 0.5755 0.0255 0.6026 0.149 Uiso 1 1 calc R . .
C87 C 0.59192(18) -0.0321(4) 0.6532(4) 0.134(3) Uani 1 1 d U . .
H87A H 0.5864 -0.0730 0.6612 0.161 Uiso 1 1 calc R B .
H87B H 0.5845 -0.0099 0.6875 0.161 Uiso 1 1 calc R . .
C88 C 0.63228(17) -0.0269(4) 0.6481(4) 0.118(3) Uani 1 1 d U B .
H88A H 0.6433 -0.0359 0.6853 0.177 Uiso 1 1 calc R . .
H88B H 0.6386 0.0124 0.6368 0.177 Uiso 1 1 calc R . .
H88C H 0.6410 -0.0539 0.6189 0.177 Uiso 1 1 calc R . .
C93 C 0.47188(13) -0.0466(2) 0.5925(2) 0.0721(13) Uani 1 1 d U . .
H93A H 0.4647 -0.0203 0.6240 0.086 Uiso 1 1 calc R B 5
H93B H 0.4759 -0.0847 0.6105 0.086 Uiso 1 1 calc R B 5
C94 C 0.43996(17) -0.0530(3) 0.5543(3) 0.0931(19) Uani 1 1 d U B .
H94A H 0.4348 -0.0154 0.5362 0.112 Uiso 1 1 calc R . .
H94B H 0.4459 -0.0804 0.5232 0.112 Uiso 1 1 calc R . .
C95 C 0.40721(16) -0.0733(3) 0.5840(3) 0.092(2) Uani 1 1 d U . .
H95A H 0.3871 -0.0718 0.5565 0.111 Uiso 1 1 calc R B .
H95B H 0.4017 -0.0465 0.6159 0.111 Uiso 1 1 calc R . .
C96 C 0.40971(17) -0.1366(3) 0.6095(4) 0.105(3) Uani 1 1 d U B .
H96A H 0.3871 -0.1466 0.6281 0.157 Uiso 1 1 calc R . .
H96B H 0.4291 -0.1384 0.6378 0.157 Uiso 1 1 calc R . .
H96C H 0.4145 -0.1638 0.5782 0.157 Uiso 1 1 calc R . .
N15 N 0.35154(7) 0.17494(13) 0.33514(14) 0.0391(8) Uani 1 1 d DU . .
C97 C 0.38689(9) 0.14673(16) 0.35166(19) 0.0466(11) Uani 1 1 d DU . .
H97A H 0.3826 0.1200 0.3840 0.056 Uiso 1 1 calc R . .
H97B H 0.3954 0.1237 0.3186 0.056 Uiso 1 1 calc R . .
C98 C 0.41611(9) 0.18835(18) 0.3690(2) 0.0590(14) Uani 1 1 d DU . .
H98A H 0.4075 0.2135 0.4004 0.071 Uiso 1 1 calc R . .
H98B H 0.4224 0.2130 0.3358 0.071 Uiso 1 1 calc R . .
C99 C 0.44919(11) 0.1552(2) 0.3892(3) 0.0849(19) Uani 1 1 d DU . .
H99A H 0.4425 0.1302 0.4219 0.102 Uiso 1 1 calc R . .
H99B H 0.4575 0.1301 0.3575 0.102 Uiso 1 1 calc R . .
C100 C 0.47842(13) 0.1928(3) 0.4069(3) 0.118(3) Uani 1 1 d DU . .
H10A H 0.4987 0.1694 0.4195 0.177 Uiso 1 1 calc R . .
H10B H 0.4705 0.2173 0.4387 0.177 Uiso 1 1 calc R . .
H10C H 0.4857 0.2170 0.3744 0.177 Uiso 1 1 calc R . .
C101 C 0.35692(7) 0.21502(12) 0.28560(18) 0.0409(10) Uani 1 1 d U . .
H10D H 0.3736 0.2456 0.2980 0.049 Uiso 1 1 calc R . .
H10E H 0.3338 0.2336 0.2771 0.049 Uiso 1 1 calc R . .
C102 C 0.37114(11) 0.18939(18) 0.22999(18) 0.0460(11) Uani 1 1 d U . .
H10F H 0.3534 0.1624 0.2137 0.055 Uiso 1 1 calc R . .
H10G H 0.3934 0.1677 0.2378 0.055 Uiso 1 1 calc R . .
C103 C 0.37883(12) 0.23852(19) 0.18612(19) 0.0536(13) Uani 1 1 d U . .
H10H H 0.3569 0.2617 0.1803 0.064 Uiso 1 1 calc R . .
H10I H 0.3976 0.2642 0.2016 0.064 Uiso 1 1 calc R . .
C104 C 0.39120(16) 0.2133(3) 0.1277(2) 0.0809(19) Uani 1 1 d U . .
H10J H 0.3963 0.2447 0.1008 0.121 Uiso 1 1 calc R . .
H10K H 0.3723 0.1889 0.1117 0.121 Uiso 1 1 calc R . .
H10L H 0.4128 0.1902 0.1335 0.121 Uiso 1 1 calc R . .
C105 C 0.33596(11) 0.20980(16) 0.38325(17) 0.0412(10) Uani 1 1 d U . .
H10M H 0.3134 0.2273 0.3696 0.049 Uiso 1 1 calc R . .
H10N H 0.3526 0.2415 0.3923 0.049 Uiso 1 1 calc R . .
C106 C 0.32834(14) 0.17688(16) 0.43821(18) 0.0527(13) Uani 1 1 d U . .
H10O H 0.3504 0.1583 0.4524 0.063 Uiso 1 1 calc R . .
H10P H 0.3104 0.1465 0.4308 0.063 Uiso 1 1 calc R . .
C107 C 0.31400(14) 0.21992(18) 0.48394(19) 0.0568(14) Uani 1 1 d U . .
H10Q H 0.3318 0.2509 0.4893 0.068 Uiso 1 1 calc R . .
H10R H 0.2919 0.2378 0.4691 0.068 Uiso 1 1 calc R . .
C108 C 0.30610(18) 0.1928(2) 0.5421(2) 0.079(2) Uani 1 1 d U . .
H10S H 0.2974 0.2224 0.5687 0.119 Uiso 1 1 calc R . .
H10T H 0.3279 0.1756 0.5576 0.119 Uiso 1 1 calc R . .
H10U H 0.2878 0.1630 0.5376 0.119 Uiso 1 1 calc R . .
C109 C 0.32673(10) 0.12552(15) 0.31776(18) 0.0414(10) Uani 1 1 d U . .
H10V H 0.3373 0.1051 0.2845 0.050 Uiso 1 1 calc R . .
H10W H 0.3253 0.0979 0.3501 0.050 Uiso 1 1 calc R . .
C110 C 0.28896(7) 0.14462(13) 0.3018(2) 0.0472(11) Uani 1 1 d U . .
H11A H 0.2766 0.1585 0.3368 0.057 Uiso 1 1 calc R . .
H11B H 0.2903 0.1770 0.2742 0.057 Uiso 1 1 calc R . .
C111 C 0.26804(11) 0.09681(16) 0.2756(2) 0.0485(11) Uani 1 1 d U . .
H11C H 0.2676 0.0639 0.3027 0.058 Uiso 1 1 calc R . .
H11D H 0.2801 0.0840 0.2399 0.058 Uiso 1 1 calc R . .
C112 C 0.23033(12) 0.1141(2) 0.2616(3) 0.0738(17) Uani 1 1 d U . .
H11E H 0.2176 0.0813 0.2448 0.111 Uiso 1 1 calc R . .
H11F H 0.2306 0.1459 0.2340 0.111 Uiso 1 1 calc R . .
H11G H 0.2182 0.1263 0.2969 0.111 Uiso 1 1 calc R . .
C113 C 0.24068(11) 0.45128(16) 0.40494(18) 0.0431(10) Uani 1 1 d U . .
H11H H 0.2627 0.4384 0.3852 0.052 Uiso 1 1 calc R C 9
H11I H 0.2213 0.4508 0.3760 0.052 Uiso 1 1 calc R C 9
C114 C 0.24624(9) 0.51287(12) 0.42333(15) 0.0484(12) Uani 1 1 d U E .
H11J H 0.2682 0.5158 0.4468 0.058 Uiso 1 1 calc R . .
H11K H 0.2258 0.5256 0.4472 0.058 Uiso 1 1 calc R . .
C115 C 0.24950(15) 0.55126(19) 0.3708(2) 0.0636(15) Uani 1 1 d U . .
H11L H 0.2690 0.5362 0.3463 0.076 Uiso 1 1 calc R E .
H11M H 0.2271 0.5483 0.3485 0.076 Uiso 1 1 calc R . .
C116 C 0.25667(16) 0.6137(2) 0.3822(3) 0.088(2) Uani 1 1 d U E .
H11N H 0.2583 0.6344 0.3456 0.132 Uiso 1 1 calc R . .
H11O H 0.2792 0.6176 0.4033 0.132 Uiso 1 1 calc R . .
H11P H 0.2372 0.6298 0.4053 0.132 Uiso 1 1 calc R . .
C117 C 0.26121(15) 0.40787(18) 0.49812(19) 0.0609(11) Uani 1 1 d U . .
H11Q H 0.2618 0.4470 0.5148 0.073 Uiso 1 1 calc R D 9
H11R H 0.2543 0.3811 0.5293 0.073 Uiso 1 1 calc R D 9
C118 C 0.29781(15) 0.39298(18) 0.4793(2) 0.0680(13) Uani 1 1 d U E .
H11S H 0.3046 0.4174 0.4461 0.082 Uiso 1 1 calc R . .
H11T H 0.2984 0.3523 0.4666 0.082 Uiso 1 1 calc R . .
C119 C 0.32519(17) 0.4020(2) 0.5292(3) 0.0807(16) Uani 1 1 d U . .
H11U H 0.3495 0.3930 0.5150 0.097 Uiso 1 1 calc R E .
H11V H 0.3249 0.4429 0.5410 0.097 Uiso 1 1 calc R . .
C120 C 0.3171(2) 0.3648(2) 0.5808(3) 0.108(2) Uani 1 1 d U E .
H12A H 0.3350 0.3716 0.6108 0.162 Uiso 1 1 calc R . .
H12B H 0.3177 0.3242 0.5695 0.162 Uiso 1 1 calc R . .
H12C H 0.2934 0.3743 0.5958 0.162 Uiso 1 1 calc R . .
N16A N 0.23157(9) 0.40629(13) 0.45111(14) 0.0503(8) Uani 0.50 1 d PDU E 9
C21A C 0.19910(14) 0.4222(4) 0.4867(3) 0.0611(12) Uani 0.50 1 d PDU E 9
H21A H 0.2027 0.4611 0.5030 0.073 Uiso 0.50 1 calc PR E 9
H21B H 0.1970 0.3949 0.5192 0.073 Uiso 0.50 1 calc PR E 9
C22A C 0.16423(13) 0.4217(4) 0.4527(3) 0.0618(15) Uani 0.50 1 d PDU E 9
H22A H 0.1600 0.3832 0.4358 0.074 Uiso 0.50 1 calc PR E 9
H22B H 0.1650 0.4504 0.4213 0.074 Uiso 0.50 1 calc PR E 9
C23A C 0.13437(15) 0.4370(5) 0.4966(4) 0.094(2) Uani 0.50 1 d PDU E 9
H23A H 0.1362 0.4111 0.5303 0.112 Uiso 0.50 1 calc PR E 9
H23B H 0.1379 0.4769 0.5102 0.112 Uiso 0.50 1 calc PR E 9
C24A C 0.09916(17) 0.4317(7) 0.4718(5) 0.106(3) Uani 0.50 1 d PDU E 9
H24A H 0.0811 0.4392 0.5014 0.159 Uiso 0.50 1 calc PR E 9
H24B H 0.0960 0.3927 0.4566 0.159 Uiso 0.50 1 calc PR E 9
H24C H 0.0965 0.4596 0.4405 0.159 Uiso 0.50 1 calc PR E 9
N16B N 0.23157(9) 0.40629(13) 0.45111(14) 0.0503(8) Uani 0.50 1 d PDU E 10
C21B C 0.19578(10) 0.42389(15) 0.47617(18) 0.0611(12) Uani 0.50 1 d PDU E 10
H21C H 0.1985 0.4623 0.4941 0.073 Uiso 0.50 1 calc PR E 10
H21D H 0.1895 0.3965 0.5072 0.073 Uiso 0.50 1 calc PR E 10
C22B C 0.16471(13) 0.4264(4) 0.4337(3) 0.0618(15) Uani 0.50 1 d PDU E 10
H22C H 0.1633 0.3905 0.4110 0.074 Uiso 0.50 1 calc PR E 10
H22D H 0.1676 0.4592 0.4069 0.074 Uiso 0.50 1 calc PR E 10
C23B C 0.13083(14) 0.4341(6) 0.4713(4) 0.094(2) Uani 0.50 1 d PDU E 10
H23C H 0.1290 0.4008 0.4976 0.112 Uiso 0.50 1 calc PR E 10
H23D H 0.1340 0.4689 0.4954 0.112 Uiso 0.50 1 calc PR E 10
C24B C 0.09811(10) 0.4394(7) 0.44092(14) 0.106(3) Uani 0.50 1 d PDU E 10
H24D H 0.0788 0.4480 0.4681 0.159 Uiso 0.50 1 calc PR E 10
H24E H 0.0929 0.4032 0.4209 0.159 Uiso 0.50 1 calc PR E 10
H24F H 0.1000 0.4706 0.4127 0.159 Uiso 0.50 1 calc PR E 10
C125 C 0.22895(13) 0.35021(16) 0.41986(18) 0.0509(12) Uani 1 1 d U . .
H12D H 0.2524 0.3420 0.4021 0.061 Uiso 1 1 calc R E 9
H12E H 0.2115 0.3546 0.3882 0.061 Uiso 1 1 calc R E 9
C126 C 0.21822(15) 0.29909(18) 0.4553(2) 0.0668(15) Uani 1 1 d U E .
H12F H 0.1944 0.3056 0.4726 0.080 Uiso 1 1 calc R . .
H12G H 0.2356 0.2930 0.4868 0.080 Uiso 1 1 calc R . .
C127 C 0.21725(14) 0.24598(16) 0.4156(2) 0.0599(15) Uani 1 1 d U . .
H12H H 0.2411 0.2400 0.3984 0.072 Uiso 1 1 calc R E .
H12I H 0.2001 0.2528 0.3839 0.072 Uiso 1 1 calc R . .
C128 C 0.2061(2) 0.1911(2) 0.4492(3) 0.113(3) Uani 1 1 d U E .
H12J H 0.2051 0.1583 0.4227 0.170 Uiso 1 1 calc R . .
H12K H 0.1825 0.1970 0.4666 0.170 Uiso 1 1 calc R . .
H12L H 0.2236 0.1832 0.4795 0.170 Uiso 1 1 calc R . .
N17 N 0.08886(8) 0.20026(13) 0.27701(17) 0.0457(9) Uani 1 1 d U . .
C129 C 0.05030(10) 0.20485(17) 0.2563(2) 0.0489(11) Uani 1 1 d U . .
H12M H 0.0479 0.1810 0.2211 0.059 Uiso 1 1 calc R . .
H12N H 0.0348 0.1874 0.2860 0.059 Uiso 1 1 calc R . .
C130 C 0.03577(7) 0.26362(18) 0.24280(17) 0.0721(16) Uani 1 1 d U . .
H13A H 0.0459 0.2773 0.2059 0.086 Uiso 1 1 calc R . .
H13B H 0.0431 0.2909 0.2734 0.086 Uiso 1 1 calc R . .
C131 C -0.00516(14) 0.2625(3) 0.23854(11) 0.0863(18) Uani 1 1 d U . .
H13C H -0.0158 0.2539 0.2766 0.104 Uiso 1 1 calc R . .
H13D H -0.0129 0.2326 0.2109 0.104 Uiso 1 1 calc R . .
C132 C -0.01709(14) 0.3227(3) 0.2177(3) 0.105(2) Uani 1 1 d U . .
H13E H -0.0432 0.3240 0.2154 0.158 Uiso 1 1 calc R . .
H13F H -0.0070 0.3302 0.1795 0.158 Uiso 1 1 calc R . .
H13G H -0.0087 0.3519 0.2448 0.158 Uiso 1 1 calc R . .
C133 C 0.09404(7) 0.23338(19) 0.33233(14) 0.0554(12) Uani 1 1 d U . .
H13H H 0.0877 0.2741 0.3253 0.066 Uiso 1 1 calc R . .
H13I H 0.1197 0.2322 0.3426 0.066 Uiso 1 1 calc R . .
C134 C 0.07208(15) 0.2114(2) 0.3847(2) 0.0747(16) Uani 1 1 d U . .
H13J H 0.0470 0.2054 0.3728 0.090 Uiso 1 1 calc R . .
H13K H 0.0818 0.1739 0.3976 0.090 Uiso 1 1 calc R . .
C135 C 0.07333(17) 0.2526(3) 0.4326(3) 0.0881(19) Uani 1 1 d U . .
H13L H 0.0604 0.2361 0.4659 0.106 Uiso 1 1 calc R . .
H13M H 0.0607 0.2881 0.4209 0.106 Uiso 1 1 calc R . .
C136 C 0.1119(2) 0.2685(4) 0.4516(4) 0.150(3) Uani 1 1 d U . .
H13N H 0.1109 0.2956 0.4839 0.225 Uiso 1 1 calc R . .
H13O H 0.1246 0.2862 0.4194 0.225 Uiso 1 1 calc R . .
H13P H 0.1245 0.2336 0.4637 0.225 Uiso 1 1 calc R . .
C137 C 0.09749(9) 0.13656(13) 0.28452(12) 0.0461(11) Uani 1 1 d U . .
H13Q H 0.0922 0.1168 0.2478 0.055 Uiso 1 1 calc R . .
H13R H 0.0811 0.1207 0.3139 0.055 Uiso 1 1 calc R . .
C138 C 0.13576(11) 0.12123(19) 0.3021(3) 0.0622(14) Uani 1 1 d U . .
H13S H 0.1521 0.1276 0.2693 0.075 Uiso 1 1 calc R . .
H13T H 0.1435 0.1462 0.3343 0.075 Uiso 1 1 calc R . .
C139 C 0.13721(11) 0.0593(2) 0.3204(2) 0.0599(14) Uani 1 1 d U . .
H13U H 0.1244 0.0360 0.2913 0.072 Uiso 1 1 calc R . .
H13V H 0.1625 0.0468 0.3202 0.072 Uiso 1 1 calc R . .
C140 C 0.12196(16) 0.0467(3) 0.3774(3) 0.0797(18) Uani 1 1 d U . .
H14A H 0.1238 0.0053 0.3851 0.119 Uiso 1 1 calc R . .
H14B H 0.0968 0.0582 0.3781 0.119 Uiso 1 1 calc R . .
H14C H 0.1351 0.0680 0.4069 0.119 Uiso 1 1 calc R . .
C141 C 0.11503(11) 0.22720(16) 0.23359(19) 0.0451(10) Uani 1 1 d U . .
H14D H 0.1109 0.2692 0.2325 0.054 Uiso 1 1 calc R . .
H14E H 0.1397 0.2208 0.2475 0.054 Uiso 1 1 calc R . .
C142 C 0.11214(10) 0.20403(14) 0.17315(12) 0.0492(11) Uani 1 1 d U . .
H14F H 0.0911 0.2210 0.1538 0.059 Uiso 1 1 calc R . .
H14G H 0.1089 0.1618 0.1743 0.059 Uiso 1 1 calc R . .
C143 C 0.14643(12) 0.21905(19) 0.1390(2) 0.0561(13) Uani 1 1 d U . .
H14H H 0.1504 0.2611 0.1405 0.067 Uiso 1 1 calc R . .
H14I H 0.1672 0.2001 0.1573 0.067 Uiso 1 1 calc R . .
C144 C 0.14396(15) 0.2002(2) 0.0769(2) 0.0657(15) Uani 1 1 d U . .
H14J H 0.1663 0.2095 0.0570 0.099 Uiso 1 1 calc R . .
H14K H 0.1241 0.2202 0.0581 0.099 Uiso 1 1 calc R . .
H14L H 0.1399 0.1586 0.0752 0.099 Uiso 1 1 calc R . .
C145 C -0.05538(10) -0.01359(14) 0.48869(15) 0.0760(12) Uani 1 1 d U . .
H14M H -0.0573 0.0174 0.4596 0.091 Uiso 1 1 calc R F 1
H14N H -0.0421 -0.0457 0.4706 0.091 Uiso 1 1 calc R F 1
C146 C -0.09211(8) -0.0343(2) 0.50175(13) 0.0678(14) Uani 1 1 d U G .
H14O H -0.1060 -0.0034 0.5207 0.081 Uiso 1 1 calc R . .
H14P H -0.0911 -0.0678 0.5280 0.081 Uiso 1 1 calc R . .
C147 C -0.11057(14) -0.0521(2) 0.4426(3) 0.0703(16) Uani 1 1 d U . .
H14Q H -0.1119 -0.0180 0.4171 0.084 Uiso 1 1 calc R G .
H14R H -0.0957 -0.0814 0.4231 0.084 Uiso 1 1 calc R . .
C148 C -0.14706(14) -0.0756(2) 0.4514(2) 0.0723(17) Uani 1 1 d U G .
H14S H -0.1574 -0.0860 0.4141 0.108 Uiso 1 1 calc R . .
H14T H -0.1620 -0.0464 0.4699 0.108 Uiso 1 1 calc R . .
H14U H -0.1458 -0.1098 0.4759 0.108 Uiso 1 1 calc R . .
N18A N -0.03339(9) 0.00868(16) 0.5378(2) 0.0825(10) Uani 0.25 1 d PDU G 1
C49A C 0.00089(15) 0.0391(4) 0.5187(4) 0.0944(18) Uani 0.50 1 d PDU G 1
H49C H 0.0106 0.0180 0.4852 0.113 Uiso 0.50 1 calc PR G 1
H49D H -0.0056 0.0781 0.5053 0.113 Uiso 0.50 1 calc PR G 1
C50A C 0.03030(15) 0.0450(5) 0.5626(3) 0.104(2) Uani 0.50 1 d PDU G 1
H50C H 0.0329 0.0085 0.5840 0.124 Uiso 0.50 1 calc PR G 1
H50D H 0.0240 0.0755 0.5905 0.124 Uiso 0.50 1 calc PR G 1
C51A C 0.06636(18) 0.0604(3) 0.5328(5) 0.111(2) Uani 0.50 1 d PDU G 1
H51C H 0.0861 0.0578 0.5611 0.134 Uiso 0.50 1 calc PR G 1
H51D H 0.0712 0.0327 0.5014 0.134 Uiso 0.50 1 calc PR G 1
C52A C 0.0647(5) 0.1181(3) 0.5096(6) 0.189(6) Uani 0.50 1 d PDU G 1
H52D H 0.0853 0.1248 0.4845 0.283 Uiso 0.50 1 calc PR G 1
H52E H 0.0649 0.1459 0.5413 0.283 Uiso 0.50 1 calc PR G 1
H52F H 0.0426 0.1226 0.4874 0.283 Uiso 0.50 1 calc PR G 1
N18B N -0.03339(9) 0.00868(16) 0.5378(2) 0.0825(10) Uani 0.25 1 d PDU G 2
C49B C 0.00173(15) 0.0200(4) 0.5053(4) 0.0944(18) Uani 0.50 1 d PDU G 2
H49E H 0.0122 -0.0173 0.4939 0.113 Uiso 0.50 1 calc PR G 2
H49F H -0.0037 0.0417 0.4697 0.113 Uiso 0.50 1 calc PR G 2
C50B C 0.02896(14) 0.0531(4) 0.5397(4) 0.104(2) Uani 0.50 1 d PDU G 2
H50E H 0.0325 0.0344 0.5775 0.124 Uiso 0.50 1 calc PR G 2
H50F H 0.0203 0.0928 0.5465 0.124 Uiso 0.50 1 calc PR G 2
C51B C 0.06515(15) 0.0551(5) 0.5062(4) 0.111(2) Uani 0.50 1 d PDU G 2
H51E H 0.0716 0.0159 0.4933 0.134 Uiso 0.50 1 calc PR G 2
H51F H 0.0626 0.0797 0.4717 0.134 Uiso 0.50 1 calc PR G 2
C52B C 0.09277(8) 0.0774(3) 0.5427(2) 0.095(4) Uani 0.50 1 d PDU G 2
H52G H 0.1146 0.0829 0.5201 0.142 Uiso 0.50 1 calc PR G 2
H52H H 0.0974 0.0503 0.5740 0.142 Uiso 0.50 1 calc PR G 2
H52I H 0.0852 0.1144 0.5587 0.142 Uiso 0.50 1 calc PR G 2
N18C N -0.03339(9) 0.00868(16) 0.5378(2) 0.0825(10) Uani 0.25 1 d PDU G 3
C53C C -0.0505(2) 0.0622(2) 0.5615(3) 0.0835(15) Uani 0.50 1 d PDU G 3
H53C H -0.0348 0.0788 0.5914 0.100 Uiso 0.50 1 calc PR G 3
H53D H -0.0734 0.0516 0.5802 0.100 Uiso 0.50 1 calc PR G 3
C54C C -0.0579(3) 0.1083(2) 0.5155(3) 0.082(2) Uani 0.50 1 d PDU G 3
H54C H -0.0761 0.0949 0.4876 0.098 Uiso 0.50 1 calc PR G 3
H54D H -0.0358 0.1183 0.4944 0.098 Uiso 0.50 1 calc PR G 3
C55C C -0.0718(2) 0.1603(2) 0.5507(3) 0.082(2) Uani 0.50 1 d PDU G 3
H55C H -0.0917 0.1471 0.5755 0.098 Uiso 0.50 1 calc PR G 3
H55D H -0.0524 0.1739 0.5763 0.098 Uiso 0.50 1 calc PR G 3
C56C C -0.0841(3) 0.2082(3) 0.5163(4) 0.106(3) Uani 0.50 1 d PDU G 3
H56D H -0.0947 0.2375 0.5414 0.160 Uiso 0.50 1 calc PR G 3
H56E H -0.1021 0.1947 0.4887 0.160 Uiso 0.50 1 calc PR G 3
H56F H -0.0639 0.2249 0.4953 0.160 Uiso 0.50 1 calc PR G 3
N18D N -0.03339(9) 0.00868(16) 0.5378(2) 0.0825(10) Uani 0.25 1 d PDU G 4
C53D C -0.0532(2) 0.0526(2) 0.5758(4) 0.0835(15) Uani 0.50 1 d PDU G 4
H53E H -0.0763 0.0354 0.5875 0.100 Uiso 0.50 1 calc PR G 4
H53F H -0.0390 0.0586 0.6112 0.100 Uiso 0.50 1 calc PR G 4
C54D C -0.0608(2) 0.1111(2) 0.5493(4) 0.082(2) Uani 0.50 1 d PDU G 4
H54E H -0.0685 0.1057 0.5089 0.098 Uiso 0.50 1 calc PR G 4
H54F H -0.0385 0.1339 0.5489 0.098 Uiso 0.50 1 calc PR G 4
C55D C -0.08951(19) 0.14500(19) 0.58132(12) 0.082(2) Uani 0.50 1 d PDU G 4
H55E H -0.1118 0.1221 0.5807 0.098 Uiso 0.50 1 calc PR G 4
H55F H -0.0820 0.1484 0.6220 0.098 Uiso 0.50 1 calc PR G 4
C56D C -0.0979(3) 0.2021(3) 0.5606(5) 0.106(3) Uani 0.50 1 d PDU G 4
H56G H -0.1076 0.2252 0.5922 0.160 Uiso 0.50 1 calc PR G 4
H56H H -0.1156 0.1994 0.5296 0.160 Uiso 0.50 1 calc PR G 4
H56I H -0.0761 0.2203 0.5459 0.160 Uiso 0.50 1 calc PR G 4
C157 C -0.02953(8) -0.0381(2) 0.58203(14) 0.0687(12) Uani 1 1 d U . .
H15A H -0.0537 -0.0510 0.5932 0.082 Uiso 1 1 calc R G 1
H15B H -0.0183 -0.0212 0.6167 0.082 Uiso 1 1 calc R G 1
C158 C -0.00805(10) -0.09080(14) 0.56478(15) 0.0664(13) Uani 1 1 d U G .
H15C H -0.0148 -0.1024 0.5253 0.080 Uiso 1 1 calc R . .
H15D H 0.0176 -0.0809 0.5646 0.080 Uiso 1 1 calc R . .
C159 C -0.01416(14) -0.1403(2) 0.6050(2) 0.0671(15) Uani 1 1 d U . .
H15E H -0.0394 -0.1526 0.6018 0.081 Uiso 1 1 calc R G .
H15F H -0.0102 -0.1269 0.6450 0.081 Uiso 1 1 calc R . .
C160 C 0.00938(17) -0.1912(2) 0.59403(11) 0.093(2) Uani 1 1 d U G .
H16A H 0.0043 -0.2212 0.6225 0.140 Uiso 1 1 calc R . .
H16B H 0.0345 -0.1796 0.5971 0.140 Uiso 1 1 calc R . .
H16C H 0.0048 -0.2062 0.5553 0.140 Uiso 1 1 calc R . .
P1 P 0.05501(3) -0.05152(5) 0.25282(7) 0.0653(4) Uani 1 1 d DU . .
O11 O 0.05603(7) 0.01327(13) 0.23430(15) 0.0614(10) Uani 1 1 d DU . .
H011 H 0.0386(3) 0.0331(4) 0.2457(12) 0.074 Uiso 1 1 d D . .
O12 O 0.04731(8) -0.05736(14) 0.31602(17) 0.0748(11) Uani 1 1 d DU . .
O13 O 0.02404(8) -0.07908(16) 0.2183(2) 0.0900(14) Uani 1 1 d DU . .
H013 H 0.0039(2) -0.0639(10) 0.2224(12) 0.108 Uiso 1 1 d D . .
O14 O 0.08958(8) -0.07942(15) 0.23411(18) 0.0737(12) Uani 1 1 d U . .
P2 P -0.00102(3) 0.06385(5) 0.34385(8) 0.0698(5) Uani 1 1 d DU . .
O21 O 0.01087(7) 0.07616(13) 0.2833(2) 0.0866(11) Uani 1 1 d U . .
O22 O -0.00708(8) 0.11905(16) 0.3798(3) 0.1141(16) Uani 1 1 d DU . .
H022 H -0.0263(2) 0.1375(4) 0.3735(11) 0.137 Uiso 1 1 d D . .
O23 O 0.03014(8) 0.03168(17) 0.3766(2) 0.0950(14) Uani 1 1 d DU . .
H023 H 0.0316(4) -0.0036(3) 0.3658(6) 0.114 Uiso 1 1 d D . .
O24 O -0.03439(6) 0.02639(10) 0.34828(14) 0.0492(9) Uani 1 1 d U . .
P3 P -0.37204(4) 0.04012(6) 0.28309(9) 0.0821(5) Uani 1 1 d DU . .
O31 O -0.33048(9) 0.01181(16) 0.29820(16) 0.0818(12) Uani 1 1 d DU . .
H031 H -0.3173(2) 0.0432(4) 0.2926(15) 0.098 Uiso 1 1 d D . .
O32 O -0.39701(8) -0.00496(16) 0.2909(2) 0.0874(14) Uani 1 1 d DU . .
O33 O -0.37164(12) 0.05991(14) 0.21542(19) 0.0946(13) Uani 1 1 d DU . .
H033 H -0.3576(3) 0.0913(4) 0.2145(6) 0.114 Uiso 1 1 d D . .
O34 O -0.38124(12) 0.09570(19) 0.3165(2) 0.1355(16) Uani 1 1 d U . .
P4 P -0.30981(3) 0.15873(4) 0.25988(5) 0.0411(3) Uani 1 1 d DU . .
O41 O -0.28805(6) 0.10576(10) 0.27835(12) 0.0391(7) Uani 1 1 d DU . .
O42 O -0.33132(8) 0.14795(12) 0.20609(13) 0.0568(9) Uani 1 1 d DU . .
O43 O -0.33549(7) 0.17675(11) 0.30961(13) 0.0454(8) Uani 1 1 d DU . .
H043 H -0.3506(3) 0.1521(6) 0.3190(6) 0.055 Uiso 1 1 d D . .
O44 O -0.28541(6) 0.21211(10) 0.25364(15) 0.0547(9) Uani 1 1 d DU . .
H044 H -0.2636(2) 0.2061(7) 0.256(2) 0.066 Uiso 1 1 d D . .
P5 P -0.19796(3) 0.14908(4) 0.28056(5) 0.0455(3) Uani 1 1 d DU . .
O51 O -0.22088(6) 0.09183(11) 0.27949(13) 0.0473(8) Uani 1 1 d DU . .
H051 H -0.2432(2) 0.0999(7) 0.279(2) 0.057 Uiso 1 1 d D . .
O52 O -0.16182(7) 0.13451(15) 0.25369(15) 0.0658(10) Uani 1 1 d U . .
O53 O -0.19302(7) 0.16550(14) 0.34447(14) 0.0600(9) Uani 1 1 d DU . .
H053 H -0.1758(3) 0.1502(9) 0.3615(4) 0.072 Uiso 1 1 d D . .
O54 O -0.21812(8) 0.19496(12) 0.24894(16) 0.0622(10) Uani 1 1 d U . .
P6 P -0.09959(3) 0.13376(5) 0.36189(8) 0.0761(5) Uani 1 1 d DU . .
O61 O -0.09721(8) 0.06723(12) 0.36161(18) 0.0683(11) Uani 1 1 d DU . .
H061 H -0.1131(4) 0.0495(4) 0.3437(8) 0.082 Uiso 1 1 d D . .
O62 O -0.13343(9) 0.15091(17) 0.39196(19) 0.0949(13) Uani 1 1 d U . .
O63 O -0.10179(8) 0.15313(14) 0.2991(2) 0.0831(11) Uani 1 1 d DU . .
H063 H -0.1138(5) 0.1319(8) 0.2763(4) 0.100 Uiso 1 1 d D . .
O64 O -0.06698(9) 0.15882(17) 0.3866(3) 0.1433(17) Uani 1 1 d DU . .
P7 P -0.58757(3) -0.01431(5) 0.31274(7) 0.0637(4) Uani 1 1 d DU . .
O71 O -0.62227(10) 0.01496(17) 0.3099(2) 0.0990(16) Uani 1 1 d U . .
O72 O -0.57606(10) -0.01999(18) 0.37834(19) 0.0885(13) Uani 1 1 d U . .
H072 H -0.5497(2) -0.0131(2) 0.37790(13) 0.106 Uiso 1 1 d D . .
O73 O -0.55953(9) 0.02826(16) 0.28283(19) 0.0815(12) Uani 1 1 d DU . .
H073 H -0.53948(16) 0.0284(2) 0.29937(14) 0.098 Uiso 1 1 d D . .
O74 O -0.58545(9) -0.07674(14) 0.2939(2) 0.1054(13) Uani 1 1 d U . .
P8 P -0.48302(4) -0.01550(7) 0.36313(7) 0.0769(5) Uani 1 1 d DU . .
O81 O -0.47975(14) 0.03754(18) 0.40536(17) 0.1183(18) Uani 1 1 d DU . .
H081 H -0.45495(11) 0.0543(5) 0.39625(15) 0.142 Uiso 1 1 d D . .
O82 O -0.50959(10) -0.0549(2) 0.3899(2) 0.1046(15) Uani 1 1 d DU . .
O83 O -0.44648(10) -0.04585(18) 0.3598(2) 0.1020(16) Uani 1 1 d DU . .
H083 H -0.4291(2) -0.0250(7) 0.3465(6) 0.122 Uiso 1 1 d D . .
O84 O -0.49250(9) 0.00858(19) 0.30377(19) 0.0898(13) Uani 1 1 d DU . .
O1W O -0.1380(2) 0.0304(3) 0.2128(4) 0.196(4) Uani 1 1 d . . .
O2W O -0.07159(16) 0.0309(3) 0.1718(3) 0.181(3) Uani 1 1 d . . .
O3W O -0.04424(11) 0.1253(2) 0.2188(3) 0.1458(19) Uani 1 1 d . . .
O4W O -0.04102(9) -0.04383(19) 0.2474(3) 0.1101(19) Uani 1 1 d . . .
O5W O -0.01760(9) -0.09168(14) 0.37658(18) 0.0750(12) Uani 1 1 d . . .
O6W O -0.44946(11) 0.12061(15) 0.3428(2) 0.0915(15) Uani 1 1 d . . .
O7W O 0.10589(7) 0.05570(12) 0.15296(15) 0.0554(9) Uani 1 1 d . . .
O8W O 0.09651(17) -0.1921(2) 0.19149(12) 0.155(3) Uani 1 1 d . . .
O9W O -0.16400(19) 0.0119(3) 0.3300(3) 0.179(2) Uani 1 1 d U . .
O10W O -0.62756(10) 0.03515(17) 0.45441(15) 0.0748(12) Uani 1 1 d . . .
O11W O -0.53520(17) -0.14552(18) 0.3161(3) 0.149(2) Uani 1 1 d . . .
O12W O -0.4517(3) 0.0797(4) 0.2365(6) 0.238(4) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0362(11) 0.0461(12) 0.0402(15) -0.0099(13) -0.0001(12) 0.0025(10)
N1 0.0554(17) 0.100(3) 0.053(2) -0.008(2) 0.0112(18) 0.0135(19)
N2 0.0479(16) 0.080(2) 0.0361(17) -0.0018(16) 0.0013(15) -0.0036(16)
N3 0.0417(15) 0.079(2) 0.0308(16) -0.0057(16) -0.0031(14) -0.0069(15)
N4 0.0531(16) 0.0560(17) 0.0351(17) -0.0048(15) 0.0019(15) -0.0120(14)
N5 0.0440(14) 0.0394(14) 0.0368(16) -0.0047(14) 0.0048(14) 0.0035(12)
C1 0.051(2) 0.140(4) 0.066(3) -0.007(3) 0.015(2) 0.021(3)
C2 0.070(2) 0.119(4) 0.072(3) -0.024(3) 0.032(2) 0.017(3)
C3 0.0663(19) 0.079(3) 0.044(2) 0.001(2) 0.009(2) 0.017(2)
C4 0.084(2) 0.075(3) 0.040(2) -0.006(2) 0.003(2) 0.024(2)
C5 0.069(2) 0.049(2) 0.044(2) -0.0031(19) 0.003(2) 0.0022(19)
C6 0.065(2) 0.070(2) 0.0297(19) -0.0053(18) 0.0104(19) 0.003(2)
C7 0.0521(18) 0.057(2) 0.041(2) -0.0020(18) 0.0012(18) 0.0039(17)
C8 0.0608(18) 0.067(2) 0.036(2) 0.0075(18) 0.0062(18) 0.0201(18)
C9 0.0444(17) 0.0492(18) 0.0323(19) 0.0014(16) 0.0008(17) 0.0049(15)
C10 0.0454(17) 0.0474(18) 0.0328(18) 0.0016(16) -0.0042(16) 0.0062(15)
C11 0.0621(19) 0.0348(17) 0.0395(19) 0.0026(15) -0.0038(18) -0.0055(16)
C12 0.085(2) 0.0355(18) 0.047(2) -0.0034(17) 0.008(2) -0.0068(19)
C13 0.076(2) 0.0404(18) 0.044(2) 0.0090(18) -0.009(2) 0.0105(18)
C14 0.068(2) 0.053(2) 0.036(2) 0.0040(18) 0.001(2) 0.0127(18)
C15 0.0548(19) 0.056(2) 0.035(2) 0.0065(18) 0.0038(18) 0.0083(18)
C16 0.0559(17) 0.0310(15) 0.0291(18) 0.0032(15) 0.0027(16) 0.0044(15)
O2 0.0382(11) 0.0478(13) 0.0420(15) -0.0009(13) 0.0033(12) -0.0055(11)
N6 0.0555(17) 0.066(2) 0.0474(19) 0.0113(17) 0.0158(16) 0.0196(15)
N7 0.0317(13) 0.0517(16) 0.0502(18) 0.0061(15) 0.0051(14) 0.0057(13)
N8 0.0351(14) 0.0451(15) 0.0461(17) 0.0055(14) 0.0093(14) 0.0035(12)
N9 0.0628(17) 0.0425(15) 0.0390(17) -0.0027(15) 0.0040(16) 0.0060(14)
N10 0.0433(14) 0.0390(14) 0.0321(16) -0.0048(13) 0.0012(14) 0.0043(12)
C17 0.0483(19) 0.081(3) 0.072(3) 0.030(2) 0.021(2) 0.0110(19)
C18 0.056(2) 0.097(3) 0.061(3) 0.020(2) 0.006(2) 0.001(2)
C19 0.0524(18) 0.061(2) 0.042(2) 0.0071(19) 0.0068(18) -0.0018(17)
C20 0.059(2) 0.0474(19) 0.044(2) 0.0090(18) -0.0041(19) -0.0021(17)
C21 0.0434(18) 0.0467(19) 0.048(2) -0.0017(18) -0.0068(18) -0.0083(16)
C22 0.0341(15) 0.0363(16) 0.050(2) -0.0084(16) 0.0039(17) -0.0044(14)
C23 0.0408(16) 0.0345(15) 0.0427(19) -0.0039(15) 0.0024(16) -0.0046(13)
C24 0.0320(15) 0.0415(17) 0.060(2) 0.0047(18) 0.0003(16) -0.0012(14)
C25 0.0367(15) 0.0347(16) 0.0477(19) 0.0028(16) 0.0117(17) 0.0093(13)
C26 0.0489(17) 0.0431(17) 0.0359(18) -0.0090(15) 0.0159(16) 0.0091(15)
C27 0.066(2) 0.0377(17) 0.0284(18) -0.0065(15) -0.0040(17) -0.0065(16)
C28 0.080(2) 0.047(2) 0.0314(19) -0.0012(17) 0.001(2) 0.0019(19)
C29 0.091(3) 0.0443(19) 0.033(2) -0.0079(17) 0.007(2) -0.0131(19)
C30 0.073(2) 0.0488(19) 0.042(2) -0.0162(18) 0.020(2) -0.0191(18)
C31 0.061(2) 0.051(2) 0.043(2) -0.0105(18) 0.0096(19) -0.0063(18)
C32 0.0525(17) 0.0345(16) 0.0287(17) -0.0090(14) 0.0073(16) 0.0020(14)
N11A 0.0865(16) 0.0440(12) 0.0359(15) -0.0048(12) 0.0102(14) -0.0002(15)
C33A 0.089(2) 0.0420(19) 0.048(2) -0.0022(18) -0.0012(19) 0.006(2)
C34A 0.088(2) 0.074(3) 0.078(3) -0.010(2) -0.0036(18) 0.010(2)
C35A 0.121(3) 0.073(3) 0.089(3) -0.015(3) -0.036(2) 0.017(3)
C36A 0.125(3) 0.088(4) 0.063(4) -0.027(3) -0.007(3) 0.035(3)
N11B 0.0865(16) 0.0440(12) 0.0359(15) -0.0048(12) 0.0102(14) -0.0002(15)
C33B 0.089(2) 0.0420(19) 0.048(2) -0.0022(18) -0.0012(19) 0.006(2)
C34B 0.088(2) 0.074(3) 0.078(3) -0.010(2) -0.0036(18) 0.010(2)
C35B 0.121(3) 0.073(3) 0.089(3) -0.015(3) -0.036(2) 0.017(3)
C36B 0.125(3) 0.088(4) 0.063(4) -0.027(3) -0.007(3) 0.035(3)
N11C 0.0865(16) 0.0440(12) 0.0359(15) -0.0048(12) 0.0102(14) -0.0002(15)
C41C 0.0955(19) 0.061(2) 0.050(2) -0.002(2) 0.0219(17) 0.005(2)
C42C 0.078(2) 0.072(3) 0.085(3) -0.015(3) 0.017(2) -0.004(2)
C43C 0.092(2) 0.092(4) 0.073(4) -0.010(3) 0.037(3) 0.015(3)
C44C 0.112(4) 0.080(4) 0.141(6) -0.033(3) 0.046(4) -0.011(3)
N11D 0.0865(16) 0.0440(12) 0.0359(15) -0.0048(12) 0.0102(14) -0.0002(15)
C41D 0.0955(19) 0.061(2) 0.050(2) -0.002(2) 0.0219(17) 0.005(2)
C42D 0.078(2) 0.072(3) 0.085(3) -0.015(3) 0.017(2) -0.004(2)
C43D 0.092(2) 0.092(4) 0.073(4) -0.010(3) 0.037(3) 0.015(3)
C44D 0.112(4) 0.080(4) 0.141(6) -0.033(3) 0.046(4) -0.011(3)
C37 0.066(2) 0.0442(15) 0.0484(19) 0.0023(15) 0.0097(18) 0.0096(17)
C38 0.078(3) 0.0419(16) 0.073(3) 0.0074(18) 0.018(3) 0.012(2)
C39 0.100(3) 0.0392(18) 0.066(3) 0.002(2) 0.021(3) 0.003(2)
C40 0.116(4) 0.053(2) 0.075(4) 0.007(3) -0.014(3) 0.005(3)
C45 0.098(3) 0.0426(14) 0.043(2) -0.0061(15) 0.012(2) -0.0008(18)
C46 0.190(6) 0.0509(18) 0.061(3) 0.016(2) -0.001(4) 0.000(3)
C47 0.115(4) 0.052(2) 0.081(4) 0.002(3) -0.007(3) -0.005(3)
C48 0.069(3) 0.066(3) 0.114(4) 0.018(3) -0.005(3) -0.014(2)
N12 0.0429(15) 0.0589(18) 0.065(2) 0.0143(17) 0.0014(16) -0.0031(14)
C49 0.067(3) 0.066(2) 0.091(3) 0.024(2) -0.006(2) 0.0114(19)
C50 0.098(3) 0.087(3) 0.095(3) 0.015(3) -0.023(3) 0.026(3)
C51 0.143(5) 0.081(3) 0.116(4) 0.009(3) -0.055(3) 0.026(3)
C52 0.209(6) 0.090(4) 0.144(4) 0.022(4) -0.101(3) 0.021(4)
C53 0.062(2) 0.0499(19) 0.059(3) -0.006(2) 0.004(2) -0.0022(17)
C54 0.0450(18) 0.058(2) 0.056(3) -0.010(2) -0.0009(19) -0.0074(17)
C55 0.052(2) 0.055(2) 0.062(3) -0.008(2) 0.001(2) -0.0091(17)
C56 0.056(2) 0.066(3) 0.097(4) -0.011(3) 0.018(2) -0.005(2)
C57 0.051(2) 0.057(2) 0.058(2) -0.0045(19) -0.002(2) -0.0031(18)
C58 0.051(2) 0.075(3) 0.059(2) 0.013(2) 0.003(2) -0.007(2)
C59 0.055(3) 0.149(5) 0.065(3) 0.012(3) -0.002(3) -0.008(3)
C60 0.068(3) 0.205(6) 0.065(3) 0.028(4) 0.001(3) 0.021(4)
C61 0.0589(19) 0.058(2) 0.059(3) 0.010(2) 0.002(2) -0.0017(17)
C62 0.056(2) 0.082(3) 0.134(3) 0.054(3) 0.025(2) 0.012(2)
C63 0.062(3) 0.166(5) 0.094(4) 0.045(4) 0.011(3) 0.015(3)
C64 0.100(4) 0.138(5) 0.109(3) 0.042(4) 0.002(4) 0.009(4)
N13 0.0811(19) 0.0482(16) 0.0357(17) -0.0082(14) -0.0030(17) -0.0160(15)
C65 0.100(3) 0.0475(19) 0.047(2) -0.0083(18) 0.002(2) -0.014(2)
C66 0.082(3) 0.0413(18) 0.047(2) -0.0026(18) -0.003(2) -0.008(2)
C67 0.101(3) 0.043(2) 0.062(2) -0.004(2) -0.009(3) -0.001(2)
C68 0.120(4) 0.074(3) 0.060(3) 0.002(3) -0.033(3) 0.028(3)
C69 0.069(2) 0.058(2) 0.040(2) -0.0059(19) -0.007(2) -0.0171(17)
C70 0.068(2) 0.101(3) 0.040(2) 0.009(2) -0.003(2) -0.029(2)
C71 0.049(2) 0.131(4) 0.059(3) 0.015(3) 0.000(2) -0.007(2)
C72 0.048(2) 0.258(8) 0.087(4) 0.069(5) 0.004(3) 0.001(4)
C73 0.084(2) 0.0429(19) 0.051(3) -0.0039(18) -0.006(2) -0.0088(17)
C74 0.076(2) 0.046(2) 0.056(3) -0.003(2) -0.008(2) -0.0041(19)
C75 0.071(2) 0.058(2) 0.065(3) 0.006(2) 0.002(3) 0.0027(19)
C76 0.073(2) 0.052(2) 0.080(4) -0.006(3) 0.001(3) 0.002(2)
C77 0.100(3) 0.075(3) 0.041(2) -0.0137(19) -0.011(2) -0.020(2)
C78 0.118(4) 0.073(3) 0.048(2) -0.023(2) -0.004(3) -0.023(3)
C79 0.143(4) 0.099(3) 0.059(3) -0.040(2) -0.005(3) -0.045(3)
C80 0.173(5) 0.071(3) 0.046(3) -0.018(2) 0.001(3) -0.037(3)
N14A 0.0749(13) 0.1055(17) 0.0393(16) 0.0225(16) 0.0107(13) 0.0225(16)
C81A 0.072(3) 0.094(2) 0.044(2) 0.039(2) 0.032(2) 0.012(3)
C82A 0.053(3) 0.077(2) 0.051(3) 0.011(2) 0.016(2) -0.011(2)
C83A 0.057(3) 0.102(3) 0.048(3) -0.002(3) 0.002(3) -0.009(3)
C84A 0.067(3) 0.110(4) 0.050(4) -0.005(4) 0.020(3) 0.005(3)
N14B 0.0749(13) 0.1055(17) 0.0393(16) 0.0225(16) 0.0107(13) 0.0225(16)
C81B 0.072(3) 0.094(2) 0.044(2) 0.039(2) 0.032(2) 0.012(3)
C82B 0.053(3) 0.077(2) 0.051(3) 0.011(2) 0.016(2) -0.011(2)
C83B 0.057(3) 0.102(3) 0.048(3) -0.002(3) 0.002(3) -0.009(3)
C84B 0.067(3) 0.110(4) 0.050(4) -0.005(4) 0.020(3) 0.005(3)
N14C 0.0749(13) 0.1055(17) 0.0393(16) 0.0225(16) 0.0107(13) 0.0225(16)
C89C 0.078(3) 0.114(2) 0.040(3) 0.032(2) 0.012(2) 0.018(2)
C90C 0.071(3) 0.091(2) 0.076(5) 0.032(2) 0.009(3) 0.017(2)
C91C 0.082(4) 0.086(2) 0.078(5) 0.027(3) -0.013(4) -0.007(3)
C92C 0.102(5) 0.072(3) 0.130(7) -0.006(4) -0.027(5) -0.009(3)
N14D 0.0749(13) 0.1055(17) 0.0393(16) 0.0225(16) 0.0107(13) 0.0225(16)
C89D 0.078(3) 0.114(2) 0.040(3) 0.032(2) 0.012(2) 0.018(2)
C90D 0.071(3) 0.091(2) 0.076(5) 0.032(2) 0.009(3) 0.017(2)
C91D 0.082(4) 0.086(2) 0.078(5) 0.027(3) -0.013(4) -0.007(3)
C92D 0.102(5) 0.072(3) 0.130(7) -0.006(4) -0.027(5) -0.009(3)
C85 0.0732(18) 0.131(4) 0.071(2) 0.025(2) -0.0068(17) 0.033(2)
C86 0.073(2) 0.166(6) 0.133(5) 0.018(5) -0.013(2) 0.030(3)
C87 0.081(3) 0.194(7) 0.128(5) 0.070(5) -0.004(3) -0.009(4)
C88 0.073(3) 0.173(7) 0.108(5) -0.019(6) -0.009(4) 0.016(4)
C93 0.0694(16) 0.088(3) 0.059(3) 0.011(2) 0.0150(17) 0.0253(18)
C94 0.084(2) 0.103(4) 0.092(4) 0.019(3) -0.004(3) 0.012(3)
C95 0.075(3) 0.087(3) 0.116(5) -0.011(3) 0.023(3) 0.017(3)
C96 0.081(4) 0.105(3) 0.129(6) 0.012(3) 0.015(4) -0.006(3)
N15 0.0380(13) 0.0471(15) 0.0323(15) -0.0082(14) 0.0027(13) -0.0075(12)
C97 0.0439(16) 0.0538(19) 0.042(2) 0.0024(19) 0.0044(18) 0.0060(15)
C98 0.0466(18) 0.068(2) 0.063(3) -0.009(2) 0.002(2) -0.0056(18)
C99 0.059(2) 0.117(4) 0.079(4) -0.023(3) -0.010(3) 0.018(2)
C100 0.051(2) 0.197(6) 0.106(5) -0.027(5) -0.011(3) -0.009(3)
C101 0.0374(16) 0.0488(17) 0.0364(17) 0.0054(16) 0.0087(16) -0.0114(14)
C102 0.047(2) 0.054(2) 0.0366(18) -0.0042(18) -0.0021(18) 0.0038(17)
C103 0.062(2) 0.063(2) 0.037(2) 0.0078(19) 0.009(2) 0.001(2)
C104 0.091(4) 0.112(4) 0.039(2) 0.008(3) 0.012(3) 0.001(3)
C105 0.0494(19) 0.0396(17) 0.0347(17) -0.0031(15) 0.0107(17) -0.0001(15)
C106 0.094(3) 0.0305(17) 0.0338(18) 0.0000(16) 0.007(2) -0.0032(19)
C107 0.085(3) 0.050(2) 0.0354(19) -0.0153(18) 0.004(2) -0.006(2)
C108 0.144(5) 0.061(3) 0.033(2) -0.006(2) 0.004(3) 0.004(3)
C109 0.0498(17) 0.0353(15) 0.039(2) 0.0004(16) 0.0080(17) -0.0095(14)
C110 0.0484(17) 0.0482(19) 0.045(2) -0.0014(19) 0.0046(19) -0.0051(16)
C111 0.064(2) 0.0401(17) 0.041(2) -0.0070(18) -0.003(2) -0.0073(16)
C112 0.053(2) 0.074(3) 0.094(4) -0.021(3) 0.006(3) -0.015(2)
C113 0.055(2) 0.0428(15) 0.0312(17) 0.0026(15) 0.0040(17) -0.0008(16)
C114 0.052(2) 0.0453(16) 0.048(2) 0.0044(18) -0.006(2) 0.0060(17)
C115 0.091(3) 0.0519(19) 0.048(2) 0.006(2) 0.007(3) -0.012(2)
C116 0.091(3) 0.0411(19) 0.132(5) 0.011(3) -0.034(4) -0.007(2)
C117 0.114(2) 0.0346(18) 0.0336(19) -0.0037(16) -0.0168(18) 0.000(2)
C118 0.108(2) 0.0374(19) 0.058(3) -0.005(2) -0.020(2) 0.019(2)
C119 0.121(3) 0.053(2) 0.068(3) -0.002(2) -0.031(3) 0.019(3)
C120 0.206(6) 0.050(2) 0.068(3) -0.008(2) -0.047(4) 0.037(3)
N16A 0.0869(16) 0.0342(12) 0.0299(16) -0.0023(13) 0.0008(15) 0.0075(15)
C21A 0.0931(17) 0.051(2) 0.039(2) -0.0057(19) 0.0254(17) -0.009(2)
C22A 0.0756(18) 0.049(2) 0.061(4) -0.009(3) 0.030(2) -0.012(2)
C23A 0.086(2) 0.106(4) 0.089(5) -0.013(4) 0.046(2) -0.017(3)
C24A 0.079(2) 0.151(7) 0.089(8) 0.001(7) 0.047(3) 0.002(4)
N16B 0.0869(16) 0.0342(12) 0.0299(16) -0.0023(13) 0.0008(15) 0.0075(15)
C21B 0.0931(17) 0.051(2) 0.039(2) -0.0057(19) 0.0254(17) -0.009(2)
C22B 0.0756(18) 0.049(2) 0.061(4) -0.009(3) 0.030(2) -0.012(2)
C23B 0.086(2) 0.106(4) 0.089(5) -0.013(4) 0.046(2) -0.017(3)
C24B 0.079(2) 0.151(7) 0.089(8) 0.001(7) 0.047(3) 0.002(4)
C125 0.083(3) 0.0400(15) 0.0298(19) -0.0070(14) 0.005(2) 0.0027(17)
C126 0.099(3) 0.0394(16) 0.062(3) -0.0110(19) 0.028(3) 0.005(2)
C127 0.086(3) 0.0342(17) 0.059(3) -0.0061(19) -0.002(3) 0.0116(19)
C128 0.216(7) 0.034(2) 0.089(4) -0.005(3) 0.026(5) -0.003(3)
N17 0.0385(14) 0.0451(14) 0.0534(18) -0.0030(16) -0.0040(15) -0.0089(12)
C129 0.0451(16) 0.0516(18) 0.050(2) -0.016(2) -0.0063(18) -0.0065(15)
C130 0.0520(19) 0.056(2) 0.109(4) -0.020(3) -0.018(3) 0.0124(17)
C131 0.067(2) 0.129(4) 0.063(3) -0.017(3) -0.010(3) 0.014(3)
C132 0.071(3) 0.129(3) 0.116(5) -0.047(4) -0.036(3) 0.053(2)
C133 0.0395(18) 0.071(2) 0.056(2) -0.0230(19) -0.0056(18) -0.0062(18)
C134 0.078(3) 0.083(3) 0.062(3) -0.011(2) 0.008(2) 0.007(3)
C135 0.099(3) 0.105(4) 0.060(3) -0.014(3) 0.001(3) 0.018(3)
C136 0.112(4) 0.212(7) 0.127(6) -0.071(5) -0.004(4) 0.001(4)
C137 0.0390(16) 0.0479(16) 0.051(2) -0.0098(18) -0.0093(19) -0.0072(14)
C138 0.0459(19) 0.060(2) 0.081(3) 0.013(2) 0.003(2) 0.0009(18)
C139 0.043(2) 0.071(2) 0.066(3) 0.013(2) 0.002(2) 0.0051(19)
C140 0.077(3) 0.091(3) 0.071(3) 0.028(3) -0.001(3) 0.001(3)
C141 0.0494(19) 0.0401(17) 0.0458(19) -0.0092(17) 0.0043(17) -0.0046(16)
C142 0.051(2) 0.0454(19) 0.051(2) -0.0148(19) -0.0046(18) 0.0000(17)
C143 0.063(2) 0.051(2) 0.054(2) -0.014(2) 0.001(2) -0.0002(19)
C144 0.086(3) 0.056(2) 0.055(2) -0.016(2) -0.006(2) -0.005(2)
C145 0.074(2) 0.073(2) 0.081(2) 0.0370(18) -0.0120(17) -0.0197(19)
C146 0.076(2) 0.067(3) 0.060(3) 0.014(2) -0.002(2) -0.0200(19)
C147 0.078(3) 0.071(3) 0.061(3) 0.005(3) 0.007(2) -0.005(2)
C148 0.076(3) 0.077(3) 0.063(3) -0.001(3) -0.010(3) -0.004(2)
N18A 0.0683(15) 0.0802(15) 0.099(2) 0.0202(15) -0.0158(16) -0.0188(13)
C49A 0.081(2) 0.088(3) 0.115(4) 0.027(3) -0.010(2) -0.031(2)
C50A 0.074(2) 0.112(4) 0.124(5) 0.027(4) -0.008(2) -0.032(2)
C51A 0.079(2) 0.115(3) 0.140(6) 0.020(4) -0.003(3) -0.041(3)
C52A 0.226(12) 0.162(5) 0.178(12) 0.080(5) -0.004(8) -0.074(6)
N18B 0.0683(15) 0.0802(15) 0.099(2) 0.0202(15) -0.0158(16) -0.0188(13)
C49B 0.081(2) 0.088(3) 0.115(4) 0.027(3) -0.010(2) -0.031(2)
C50B 0.074(2) 0.112(4) 0.124(5) 0.027(4) -0.008(2) -0.032(2)
C51B 0.079(2) 0.115(3) 0.140(6) 0.020(4) -0.003(3) -0.041(3)
C52B 0.049(3) 0.149(10) 0.086(7) -0.013(7) 0.030(4) 0.000(5)
N18C 0.0683(15) 0.0802(15) 0.099(2) 0.0202(15) -0.0158(16) -0.0188(13)
C53C 0.075(3) 0.0698(19) 0.106(3) 0.021(2) -0.040(3) -0.018(2)
C54C 0.098(3) 0.076(2) 0.072(5) 0.008(3) -0.038(4) -0.026(2)
C55C 0.089(4) 0.056(2) 0.101(5) -0.003(3) -0.052(3) -0.020(2)
C56C 0.156(6) 0.071(3) 0.092(6) 0.004(4) -0.059(5) -0.019(3)
N18D 0.0683(15) 0.0802(15) 0.099(2) 0.0202(15) -0.0158(16) -0.0188(13)
C53D 0.075(3) 0.0698(19) 0.106(3) 0.021(2) -0.040(3) -0.018(2)
C54D 0.098(3) 0.076(2) 0.072(5) 0.008(3) -0.038(4) -0.026(2)
C55D 0.089(4) 0.056(2) 0.101(5) -0.003(3) -0.052(3) -0.020(2)
C56D 0.156(6) 0.071(3) 0.092(6) 0.004(4) -0.059(5) -0.019(3)
C157 0.054(2) 0.0779(19) 0.074(2) 0.0078(17) -0.006(2) -0.0089(18)
C158 0.058(2) 0.084(2) 0.057(3) 0.009(2) 0.023(2) -0.0084(19)
C159 0.072(3) 0.090(3) 0.039(2) 0.008(2) 0.017(2) 0.004(2)
C160 0.138(5) 0.076(3) 0.065(3) 0.015(3) 0.023(4) 0.009(3)
P1 0.0380(5) 0.0637(6) 0.0941(10) 0.0256(7) 0.0068(6) 0.0030(5)
O11 0.0500(15) 0.0634(15) 0.071(2) 0.0237(15) 0.0079(16) -0.0010(13)
O12 0.0579(17) 0.0734(18) 0.093(2) 0.0348(17) 0.0149(17) 0.0172(14)
O13 0.0505(16) 0.082(2) 0.137(3) 0.003(2) -0.001(2) -0.0126(15)
O14 0.0498(15) 0.0802(19) 0.091(2) 0.010(2) 0.0093(17) 0.0114(14)
P2 0.0325(5) 0.0549(6) 0.1221(12) 0.0066(7) -0.0067(7) -0.0051(5)
O21 0.0386(13) 0.0604(15) 0.161(3) 0.0515(17) 0.0238(18) 0.0055(12)
O22 0.0394(15) 0.0807(19) 0.222(4) -0.044(2) -0.026(2) -0.0066(15)
O23 0.0432(15) 0.115(2) 0.126(3) -0.023(2) -0.0258(19) 0.0220(16)
O24 0.0360(12) 0.0365(11) 0.075(2) 0.0070(14) -0.0025(14) 0.0007(10)
P3 0.0682(7) 0.0729(8) 0.1052(12) 0.0007(9) -0.0056(9) 0.0080(6)
O31 0.0798(17) 0.108(2) 0.058(2) -0.002(2) 0.0103(18) -0.0399(16)
O32 0.0418(15) 0.0848(19) 0.136(4) -0.008(2) -0.005(2) -0.0024(15)
O33 0.139(3) 0.0536(17) 0.092(2) -0.0075(18) -0.049(2) -0.0154(18)
O34 0.138(3) 0.112(2) 0.156(3) -0.070(2) 0.088(3) -0.062(2)
P4 0.0434(4) 0.0405(4) 0.0392(5) 0.0072(5) 0.0003(5) 0.0072(4)
O41 0.0363(11) 0.0376(11) 0.0433(14) 0.0041(12) 0.0024(12) 0.0036(9)
O42 0.0657(16) 0.0598(15) 0.0449(15) 0.0063(14) -0.0079(14) 0.0130(13)
O43 0.0442(13) 0.0475(13) 0.0446(15) 0.0027(13) -0.0014(13) 0.0084(11)
O44 0.0448(13) 0.0334(11) 0.086(2) 0.0183(14) 0.0140(15) 0.0074(10)
P5 0.0389(4) 0.0451(5) 0.0525(6) 0.0056(5) -0.0031(5) -0.0029(4)
O51 0.0453(13) 0.0506(13) 0.0459(15) -0.0013(13) 0.0050(13) -0.0071(11)
O52 0.0420(13) 0.092(2) 0.0634(19) -0.0229(18) 0.0096(15) -0.0097(14)
O53 0.0520(15) 0.0796(18) 0.0485(16) -0.0145(16) -0.0008(14) -0.0018(14)
O54 0.0584(15) 0.0526(14) 0.076(2) 0.0133(16) -0.0140(16) -0.0065(13)
P6 0.0517(6) 0.0602(6) 0.1164(12) -0.0187(8) -0.0289(7) 0.0196(5)
O61 0.0504(15) 0.0548(14) 0.100(3) 0.0205(17) -0.0045(18) 0.0011(13)
O62 0.0719(17) 0.118(2) 0.095(3) -0.038(2) -0.0278(18) 0.0497(16)
O63 0.0499(16) 0.0651(17) 0.134(3) 0.0268(19) -0.0073(18) 0.0143(14)
O64 0.0661(16) 0.090(2) 0.274(4) -0.080(3) -0.089(2) 0.0354(16)
P7 0.0575(6) 0.0610(6) 0.0728(8) -0.0171(7) -0.0110(7) 0.0015(5)
O71 0.0586(17) 0.090(2) 0.148(4) 0.018(3) 0.004(2) 0.0062(17)
O72 0.070(2) 0.110(3) 0.086(2) -0.017(2) 0.003(2) -0.007(2)
O73 0.0671(18) 0.0778(19) 0.100(3) -0.004(2) -0.001(2) 0.0066(16)
O74 0.0689(18) 0.0819(16) 0.166(3) -0.0793(18) 0.054(2) -0.0317(14)
P8 0.0681(8) 0.1015(9) 0.0611(8) 0.0143(8) -0.0011(7) -0.0029(7)
O81 0.215(4) 0.090(2) 0.0500(19) -0.0003(19) 0.046(3) -0.034(2)
O82 0.084(2) 0.143(3) 0.088(3) 0.027(2) -0.024(2) -0.041(2)
O83 0.077(2) 0.100(2) 0.128(4) 0.035(2) -0.002(2) -0.0015(18)
O84 0.0662(19) 0.124(3) 0.079(2) 0.020(2) -0.0009(19) 0.0188(19)
O1W 0.271(7) 0.109(4) 0.208(7) 0.037(5) 0.083(6) 0.040(4)
O2W 0.180(4) 0.229(5) 0.134(5) -0.003(4) -0.020(4) 0.131(3)
O3W 0.082(3) 0.179(3) 0.177(4) 0.124(3) 0.026(3) 0.024(2)
O4W 0.0437(16) 0.125(3) 0.161(4) -0.029(3) -0.001(2) -0.0170(18)
O5W 0.0673(18) 0.0642(17) 0.094(3) 0.0236(19) 0.021(2) 0.0139(15)
O6W 0.115(3) 0.0614(18) 0.097(3) 0.017(2) 0.023(3) 0.0016(19)
O7W 0.0544(15) 0.0496(14) 0.0621(19) 0.0218(14) 0.0051(15) 0.0089(12)
O8W 0.168(5) 0.166(5) 0.130(5) 0.031(4) 0.016(4) 0.016(4)
O9W 0.182(4) 0.165(4) 0.189(4) 0.057(4) -0.042(4) -0.011(3)
O10W 0.087(2) 0.092(2) 0.0451(19) -0.0119(19) 0.0022(18) -0.0110(19)
O11W 0.210(5) 0.061(2) 0.174(5) -0.004(3) -0.084(4) 0.020(3)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 C9 1.221(4) . ?
N1 C8 1.339(6) . ?
N1 C1 1.351(7) . ?
N2 C9 1.362(5) . ?
N2 C7 1.427(6) . ?
N3 C10 1.341(5) . ?
N3 C9 1.402(5) . ?
N4 C10 1.322(5) . ?
N4 C11 1.376(5) . ?
N5 C10 1.386(5) . ?
N5 C16 1.395(5) . ?
C1 C2 1.331(9) . ?
C2 C3 1.423(7) . ?
C3 C8 1.432(7) . ?
C3 C4 1.440(7) . ?
C4 C5 1.369(7) . ?
C5 C6 1.412(6) . ?
C6 C7 1.417(6) . ?
C7 C8 1.402(6) . ?
C11 C16 1.402(6) . ?
C11 C12 1.423(6) . ?
C12 C13 1.372(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.408(6) . ?
O2 C25 1.255(4) . ?
N6 C17 1.327(6) . ?
N6 C24 1.360(5) . ?
N7 C25 1.375(5) . ?
N7 C23 1.395(5) . ?
N8 C26 1.372(5) . ?
N8 C25 1.375(5) . ?
N9 C26 1.334(5) . ?
N9 C27 1.398(6) . ?
N10 C26 1.352(5) . ?
N10 C32 1.383(5) . ?
C17 C18 1.351(7) . ?
C18 C19 1.419(6) . ?
C19 C24 1.401(6) . ?
C19 C20 1.437(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.412(5) . ?
C23 C24 1.416(6) . ?
C27 C28 1.402(6) . ?
C27 C32 1.433(6) . ?
C28 C29 1.344(7) . ?
C29 C30 1.403(7) . ?
C30 C31 1.391(6) . ?
C31 C32 1.382(6) . ?
N11A C45 1.509(5) . ?
N11A C33A 1.514(7) . ?
N11A C37 1.536(6) . ?
C33A C34A 1.516(7) . ?
C34A C35A 1.546(10) . ?
C35A C36A 1.449(10) . ?
C33B C34B 1.512(8) . ?
C34B C35B 1.549(10) . ?
C35B C36B 1.447(11) . ?
C41C C42C 1.522(9) . ?
C42C C43C 1.549(8) . ?
C43C C44C 1.438(12) . ?
C41D C42D 1.519(9) . ?
C42D C43D 1.540(9) . ?
C43D C44D 1.435(11) . ?
C37 C38 1.534(6) . ?
C38 C39 1.512(7) . ?
C39 C40 1.519(7) . ?
C45 C46 1.549(6) . ?
C46 C47 1.502(6) . ?
C47 C48 1.526(9) . ?
N12 C49 1.509(6) . ?
N12 C53 1.510(5) . ?
N12 C61 1.534(6) . ?
N12 C57 1.555(6) . ?
C49 C50 1.561(8) . ?
C50 C51 1.527(9) . ?
C51 C52 1.481(9) . ?
C53 C54 1.520(6) . ?
C54 C55 1.529(6) . ?
C55 C56 1.493(7) . ?
C57 C58 1.498(7) . ?
C58 C59 1.500(8) . ?
C59 C60 1.549(10) . ?
C61 C62 1.505(6) . ?
C62 C63 1.465(8) . ?
C63 C64 1.494(11) . ?
N13 C77 1.524(6) . ?
N13 C69 1.529(6) . ?
N13 C73 1.532(6) . ?
N13 C65 1.532(6) . ?
C65 C66 1.522(7) . ?
C66 C67 1.560(6) . ?
C67 C68 1.513(8) . ?
C69 C70 1.502(7) . ?
C70 C71 1.470(8) . ?
C71 C72 1.587(7) . ?
C73 C74 1.517(7) . ?
C74 C75 1.519(7) . ?
C75 C76 1.535(7) . ?
C77 C78 1.491(8) . ?
C78 C79 1.591(8) . ?
C79 C80 1.564(9) . ?
N14A C93 1.485(6) . ?
N14A C81A 1.509(8) . ?
N14A C85 1.529(7) . ?
C81A C82A 1.506(7) . ?
C82A C83A 1.548(8) . ?
C83A C84A 1.445(7) . ?
C81B C82B 1.498(6) . ?
C82B C83B 1.548(10) . ?
C83B C84B 1.445(7) . ?
C89C C90C 1.509(10) . ?
C90C C91C 1.564(8) . ?
C91C C92C 1.460(12) . ?
C89D C90D 1.517(10) . ?
C90D C91D 1.541(9) . ?
C91D C92D 1.432(11) . ?
C85 C86 1.478(6) . ?
C86 C87 1.310(9) . ?
C87 C88 1.522(9) . ?
C93 C94 1.497(8) . ?
C94 C95 1.485(9) . ?
C95 C96 1.588(10) . ?
N15 C101 1.495(5) . ?
N15 C105 1.499(5) . ?
N15 C97 1.527(4) . ?
N15 C109 1.532(5) . ?
C97 C98 1.516(5) . ?
C98 C99 1.533(6) . ?
C99 C100 1.461(8) . ?
C101 C102 1.520(6) . ?
C102 C103 1.558(6) . ?
C103 C104 1.551(7) . ?
C105 C106 1.516(6) . ?
C106 C107 1.556(6) . ?
C107 C108 1.520(7) . ?
C109 C110 1.529(5) . ?
C110 C111 1.490(5) . ?
C111 C112 1.505(6) . ?
C113 C114 1.509(5) . ?
C113 N16A 1.537(5) . ?
C114 C115 1.516(6) . ?
C115 C116 1.500(6) . ?
C117 C118 1.481(8) . ?
C117 N16A 1.558(6) . ?
C118 C119 1.562(8) . ?
C119 C120 1.511(8) . ?
N16A C125 1.496(5) . ?
N16A C21A 1.517(7) . ?
C21A C22A 1.527(8) . ?
C22A C23A 1.555(9) . ?
C23A C24A 1.445(10) . ?
C21B C22B 1.528(7) . ?
C22B C23B 1.552(9) . ?
C23B C24B 1.420(7) . ?
C125 C126 1.502(6) . ?
C126 C127 1.543(6) . ?
C127 C128 1.555(7) . ?
N17 C133 1.511(5) . ?
N17 C137 1.526(4) . ?
N17 C129 1.527(5) . ?
N17 C141 1.540(5) . ?
C129 C130 1.504(6) . ?
C130 C131 1.537(6) . ?
C131 C132 1.546(9) . ?
C133 C134 1.555(7) . ?
C134 C135 1.469(9) . ?
C135 C136 1.556(11) . ?
C137 C138 1.533(5) . ?
C138 C139 1.502(7) . ?
C139 C140 1.472(8) . ?
C141 C142 1.508(5) . ?
C142 C143 1.550(6) . ?
C143 C144 1.511(7) . ?
C145 C146 1.489(5) . ?
C145 N18A 1.500(6) . ?
C146 C147 1.594(7) . ?
C147 C148 1.487(8) . ?
N18A C157 1.503(6) . ?
N18A C49A 1.531(8) . ?
C49A C50A 1.507(10) . ?
C50A C51A 1.560(10) . ?
C51A C52A 1.447(11) . ?
C49B C50B 1.507(11) . ?
C50B C51B 1.564(9) . ?
C51B C52B 1.435(9) . ?
C53C C54C 1.539(9) . ?
C54C C55C 1.550(9) . ?
C55C C56C 1.449(11) . ?
C53D C54D 1.521(9) . ?
C54D C55D 1.525(9) . ?
C55D C56D 1.447(9) . ?
C157 C158 1.521(6) . ?
C158 C159 1.500(6) . ?
C159 C160 1.500(8) . ?
P1 O12 1.503(4) . ?
P1 O14 1.513(3) . ?
P1 O13 1.550(4) . ?
P1 O11 1.568(3) . ?
P2 O21 1.503(5) . ?
P2 O24 1.527(3) . ?
P2 O22 1.548(5) . ?
P2 O23 1.581(4) . ?
P3 O32 1.417(4) . ?
P3 O34 1.547(5) . ?
P3 O33 1.638(5) . ?
P3 O31 1.727(4) . ?
P4 O42 1.508(3) . ?
P4 O41 1.538(2) . ?
P4 O44 1.549(3) . ?
P4 O43 1.561(3) . ?
P5 O54 1.500(3) . ?
P5 O52 1.529(3) . ?
P5 O53 1.544(3) . ?
P5 O51 1.585(3) . ?
P6 O64 1.470(4) . ?
P6 O62 1.502(4) . ?
P6 O63 1.529(5) . ?
P6 O61 1.550(3) . ?
P7 O71 1.469(4) . ?
P7 O74 1.519(4) . ?
P7 O72 1.590(5) . ?
P7 O73 1.602(4) . ?
P8 O82 1.489(5) . ?
P8 O84 1.530(5) . ?
P8 O83 1.542(4) . ?
P8 O81 1.581(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C1 109.3(4) . . ?
C9 N2 C7 126.4(4) . . ?
C10 N3 C9 124.0(3) . . ?
C10 N4 C11 104.1(3) . . ?
C10 N5 C16 105.4(3) . . ?
C2 C1 N1 110.4(5) . . ?
C1 C2 C3 107.9(5) . . ?
C2 C3 C8 104.5(4) . . ?
C2 C3 C4 135.5(5) . . ?
C8 C3 C4 119.8(4) . . ?
C5 C4 C3 118.7(5) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C7 120.9(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 N2 116.9(4) . . ?
C6 C7 N2 124.5(4) . . ?
N1 C8 C7 131.8(4) . . ?
N1 C8 C3 108.0(4) . . ?
C7 C8 C3 120.3(4) . . ?
O1 C9 N2 123.6(4) . . ?
O1 C9 N3 124.0(3) . . ?
N2 C9 N3 112.4(3) . . ?
N4 C10 N3 122.8(4) . . ?
N4 C10 N5 113.9(3) . . ?
N3 C10 N5 123.4(4) . . ?
N4 C11 C16 111.6(4) . . ?
N4 C11 C12 128.5(4) . . ?
C16 C11 C12 119.8(4) . . ?
C13 C12 C11 117.2(4) . . ?
C12 C13 C14 122.4(4) . . ?
C13 C14 C15 122.4(4) . . ?
C16 C15 C14 114.5(4) . . ?
N5 C16 C11 105.0(3) . . ?
N5 C16 C15 131.4(4) . . ?
C11 C16 C15 123.6(4) . . ?
C17 N6 C24 108.4(4) . . ?
C25 N7 C23 125.3(3) . . ?
C26 N8 C25 123.2(3) . . ?
C26 N9 C27 102.7(3) . . ?
C26 N10 C32 107.4(3) . . ?
N6 C17 C18 111.6(4) . . ?
C17 C18 C19 105.9(4) . . ?
C24 C19 C18 106.1(4) . . ?
C24 C19 C20 119.8(4) . . ?
C18 C19 C20 133.9(4) . . ?
C21 C20 C19 117.5(4) . . ?
C20 C21 C22 122.4(4) . . ?
C21 C22 C23 120.9(4) . . ?
N7 C23 C22 124.8(3) . . ?
N7 C23 C24 118.1(3) . . ?
C22 C23 C24 117.0(4) . . ?
N6 C24 C19 107.9(4) . . ?
N6 C24 C23 129.9(4) . . ?
C19 C24 C23 122.2(4) . . ?
O2 C25 N8 122.4(3) . . ?
O2 C25 N7 123.7(4) . . ?
N8 C25 N7 113.9(3) . . ?
N9 C26 N10 115.0(3) . . ?
N9 C26 N8 120.5(3) . . ?
N10 C26 N8 124.5(3) . . ?
N9 C27 C28 130.9(4) . . ?
N9 C27 C32 110.9(3) . . ?
C28 C27 C32 118.1(4) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 C30 121.3(4) . . ?
C31 C30 C29 122.1(4) . . ?
C32 C31 C30 116.0(4) . . ?
C31 C32 N10 133.4(4) . . ?
C31 C32 C27 122.7(4) . . ?
N10 C32 C27 103.9(3) . . ?
C45 N11A C33A 111.2(4) . . ?
C45 N11A C37 104.2(3) . . ?
C33A N11A C37 117.0(4) . . ?
N11A C33A C34A 117.1(5) . . ?
C33A C34A C35A 108.3(5) . . ?
C36A C35A C34A 113.5(7) . . ?
C33B C34B C35B 108.0(6) . . ?
C36B C35B C34B 114.6(7) . . ?
C41C C42C C43C 111.9(6) . . ?
C44C C43C C42C 112.0(7) . . ?
C41D C42D C43D 113.3(6) . . ?
C44D C43D C42D 117.5(7) . . ?
C38 C37 N11A 115.7(4) . . ?
C39 C38 C37 109.5(4) . . ?
C38 C39 C40 114.5(4) . . ?
N11A C45 C46 112.7(4) . . ?
C47 C46 C45 110.5(5) . . ?
C46 C47 C48 110.3(5) . . ?
C49 N12 C53 112.6(3) . . ?
C49 N12 C61 112.3(4) . . ?
C53 N12 C61 107.1(3) . . ?
C49 N12 C57 104.5(3) . . ?
C53 N12 C57 110.5(4) . . ?
C61 N12 C57 110.0(3) . . ?
N12 C49 C50 111.5(4) . . ?
C51 C50 C49 111.1(5) . . ?
C52 C51 C50 112.2(5) . . ?
N12 C53 C54 115.8(4) . . ?
C53 C54 C55 110.0(4) . . ?
C56 C55 C54 114.7(4) . . ?
C58 C57 N12 114.2(4) . . ?
C57 C58 C59 110.5(5) . . ?
C58 C59 C60 112.0(6) . . ?
C62 C61 N12 116.9(4) . . ?
C63 C62 C61 114.7(5) . . ?
C62 C63 C64 104.1(5) . . ?
C77 N13 C69 110.1(4) . . ?
C77 N13 C73 110.5(4) . . ?
C69 N13 C73 108.8(3) . . ?
C77 N13 C65 106.9(3) . . ?
C69 N13 C65 110.8(3) . . ?
C73 N13 C65 109.8(4) . . ?
C66 C65 N13 114.0(3) . . ?
C65 C66 C67 110.3(4) . . ?
C68 C67 C66 113.1(4) . . ?
C70 C69 N13 117.0(4) . . ?
C71 C70 C69 109.5(4) . . ?
C70 C71 C72 114.5(5) . . ?
C74 C73 N13 116.8(4) . . ?
C73 C74 C75 110.7(4) . . ?
C74 C75 C76 114.9(4) . . ?
C78 C77 N13 115.5(5) . . ?
C77 C78 C79 108.9(5) . . ?
C80 C79 C78 108.6(5) . . ?
C93 N14A C81A 117.4(4) . . ?
C93 N14A C85 109.4(4) . . ?
C81A N14A C85 114.3(5) . . ?
C82A C81A N14A 108.8(4) . . ?
C81A C82A C83A 106.8(4) . . ?
C84A C83A C82A 105.1(6) . . ?
C81B C82B C83B 112.1(5) . . ?
C84B C83B C82B 116.1(6) . . ?
C89C C90C C91C 112.7(6) . . ?
C92C C91C C90C 112.7(7) . . ?
C89D C90D C91D 107.1(6) . . ?
C92D C91D C90D 112.2(8) . . ?
C86 C85 N14A 117.9(5) . . ?
C87 C86 C85 111.4(5) . . ?
C86 C87 C88 119.7(7) . . ?
N14A C93 C94 124.0(5) . . ?
C95 C94 C93 114.7(6) . . ?
C94 C95 C96 114.8(5) . . ?
C101 N15 C105 106.8(3) . . ?
C101 N15 C97 110.1(3) . . ?
C105 N15 C97 112.5(3) . . ?
C101 N15 C109 110.3(3) . . ?
C105 N15 C109 111.5(3) . . ?
C97 N15 C109 105.7(3) . . ?
C98 C97 N15 114.8(3) . . ?
C97 C98 C99 110.1(4) . . ?
C100 C99 C98 113.1(5) . . ?
N15 C101 C102 117.2(3) . . ?
C101 C102 C103 109.5(3) . . ?
C104 C103 C102 110.5(4) . . ?
N15 C105 C106 115.4(3) . . ?
C105 C106 C107 108.4(3) . . ?
C108 C107 C106 114.1(4) . . ?
C110 C109 N15 114.0(3) . . ?
C111 C110 C109 111.7(3) . . ?
C110 C111 C112 112.5(3) . . ?
C114 C113 N16A 118.6(3) . . ?
C113 C114 C115 110.0(3) . . ?
C116 C115 C114 116.3(5) . . ?
C118 C117 N16A 116.6(4) . . ?
C117 C118 C119 110.9(4) . . ?
C120 C119 C118 112.4(5) . . ?
C125 N16A C21A 115.1(4) . . ?
C125 N16A C113 105.6(3) . . ?
C21A N16A C113 113.1(4) . . ?
C125 N16A C117 114.0(3) . . ?
C21A N16A C117 100.6(4) . . ?
C113 N16A C117 108.3(3) . . ?
N16A C21A C22A 113.7(5) . . ?
C21A C22A C23A 105.9(6) . . ?
C24A C23A C22A 112.1(7) . . ?
C21B C22B C23B 105.3(5) . . ?
C24B C23B C22B 115.9(6) . . ?
N16A C125 C126 116.2(4) . . ?
C125 C126 C127 108.2(4) . . ?
C126 C127 C128 111.3(4) . . ?
C133 N17 C137 111.7(3) . . ?
C133 N17 C129 110.8(3) . . ?
C137 N17 C129 107.7(3) . . ?
C133 N17 C141 105.5(3) . . ?
C137 N17 C141 109.6(3) . . ?
C129 N17 C141 111.5(3) . . ?
C130 C129 N17 118.1(3) . . ?
C129 C130 C131 111.1(4) . . ?
C130 C131 C132 107.1(4) . . ?
N17 C133 C134 115.4(3) . . ?
C135 C134 C133 111.1(5) . . ?
C134 C135 C136 113.6(6) . . ?
N17 C137 C138 117.0(3) . . ?
C139 C138 C137 109.4(3) . . ?
C140 C139 C138 115.6(4) . . ?
C142 C141 N17 114.8(3) . . ?
C141 C142 C143 109.7(3) . . ?
C144 C143 C142 111.9(4) . . ?
C146 C145 N18A 117.7(3) . . ?
C145 C146 C147 108.0(3) . . ?
C148 C147 C146 112.1(4) . . ?
C145 N18A C157 108.8(3) . . ?
C145 N18A C49A 113.6(5) . . ?
C157 N18A C49A 116.8(4) . . ?
C50A C49A N18A 117.4(7) . . ?
C49A C50A C51A 110.8(7) . . ?
C52A C51A C50A 109.8(9) . . ?
C49B C50B C51B 109.8(7) . . ?
C52B C51B C50B 110.0(7) . . ?
C53C C54C C55C 103.7(6) . . ?
C56C C55C C54C 114.6(7) . . ?
C53D C54D C55D 113.4(6) . . ?
C56D C55D C54D 117.7(6) . . ?
N18A C157 C158 117.0(3) . . ?
C159 C158 C157 111.9(3) . . ?
C158 C159 C160 114.3(4) . . ?
O12 P1 O14 114.0(2) . . ?
O12 P1 O13 109.0(2) . . ?
O14 P1 O13 108.4(2) . . ?
O12 P1 O11 111.1(2) . . ?
O14 P1 O11 108.21(19) . . ?
O13 P1 O11 105.9(2) . . ?
O21 P2 O24 114.5(2) . . ?
O21 P2 O22 112.9(2) . . ?
O24 P2 O22 108.47(18) . . ?
O21 P2 O23 108.7(2) . . ?
O24 P2 O23 107.59(19) . . ?
O22 P2 O23 104.0(3) . . ?
O32 P3 O34 114.0(3) . . ?
O32 P3 O33 109.7(3) . . ?
O34 P3 O33 104.4(2) . . ?
O32 P3 O31 106.7(2) . . ?
O34 P3 O31 114.7(2) . . ?
O33 P3 O31 107.1(2) . . ?
O42 P4 O41 112.41(16) . . ?
O42 P4 O44 111.79(18) . . ?
O41 P4 O44 110.79(14) . . ?
O42 P4 O43 109.19(16) . . ?
O41 P4 O43 109.59(15) . . ?
O44 P4 O43 102.60(16) . . ?
O54 P5 O52 113.8(2) . . ?
O54 P5 O53 110.82(19) . . ?
O52 P5 O53 109.96(18) . . ?
O54 P5 O51 108.47(16) . . ?
O52 P5 O51 106.70(17) . . ?
O53 P5 O51 106.73(17) . . ?
O64 P6 O62 114.5(3) . . ?
O64 P6 O63 107.5(3) . . ?
O62 P6 O63 108.7(2) . . ?
O64 P6 O61 110.5(2) . . ?
O62 P6 O61 108.4(2) . . ?
O63 P6 O61 107.0(2) . . ?
O71 P7 O74 118.5(2) . . ?
O71 P7 O72 108.7(3) . . ?
O74 P7 O72 100.5(2) . . ?
O71 P7 O73 106.0(2) . . ?
O74 P7 O73 115.6(2) . . ?
O72 P7 O73 106.8(2) . . ?
O82 P8 O84 116.5(2) . . ?
O82 P8 O83 109.5(3) . . ?
O84 P8 O83 109.1(3) . . ?
O82 P8 O81 105.8(3) . . ?
O84 P8 O81 107.0(2) . . ?
O83 P8 O81 108.6(3) . . ?

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 H5 O2 0.88 2.04 2.836(4) 149.6 1_455
N10 H10 O1 0.88 2.06 2.871(4) 153.4 1_655
N1 H1 O74 0.88 2.04 2.888(6) 162.5 .
N2 H2 O74 0.88 2.30 3.151(5) 162.6 .
N3 H3 O71 0.88 1.83 2.655(5) 156.5 .
N5 H5 O1 0.88 2.18 2.689(4) 116.8 .
N6 H6A O12 0.88 1.94 2.772(5) 158.0 .
N7 H7 O14 0.88 2.06 2.851(5) 148.4 .
N8 H8 O14 0.88 1.89 2.715(4) 155.4 .
N10 H10 O2 0.88 2.16 2.676(4) 116.6 .
O11 H011 O21 0.842(14) 1.687(18) 2.510(4) 165(2) .
O13 H013 O4W 0.839(13) 1.840(13) 2.659(5) 165(3) .
O22 H022 O64 0.851(10) 1.632(10) 2.433(5) 156(2) .
O23 H023 O12 0.859(9) 1.802(12) 2.585(5) 150.5(13) .
O31 H031 O41 0.891(11) 1.851(11) 2.742(4) 176(2) .
O33 H033 O42 0.901(10) 1.655(10) 2.554(5) 174.4(14) .
O43 H043 O34 0.834(13) 1.745(14) 2.553(5) 162.7(15) .
O44 H044 O54 0.831(9) 1.731(10) 2.555(4) 171(5) .
O51 H051 O41 0.859(9) 1.685(9) 2.538(3) 171.9(18) .
O53 H053 O62 0.838(14) 1.737(12) 2.514(5) 153(2) .
O61 H061 O9W 0.835(15) 2.123(15) 2.909(8) 156.6(17) .
O63 H063 O52 0.853(15) 1.875(17) 2.522(4) 131.4(15) .
O72 H072 O82 1.001(9) 1.811(8) 2.633(5) 137.0(5) .
O73 H073 O84 0.844(7) 1.823(7) 2.599(5) 152.1(5) .
O81 H081 O6W 1.030(8) 1.990(10) 2.671(6) 121.0(6) .
O83 H083 O32 0.868(12) 1.826(12) 2.627(6) 152.5(14) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.247
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.097

_iucr_refine_instructions_details 
;
TITL 2011JH0003 in Pna2(1)
CELL 0.71073 37.4711 23.2570 23.2348 90.000 90.000 90.000
ZERR 4 0.0044 0.0027 0.0027 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM 1/2 + X, 1/2 - Y, Z
SYMM 1/2 - X, 1/2 + Y, 1/2 + Z
SFAC C H N O P
UNIT 640 1416 72 184 32
MERG 2
SHEL 7 0.84
OMIT 10 4 0
TEMP -173
SIZE 0.3 0.2 0.2
EXYZ N18A N18B N18C N18D
EADP N18A N18B N18C N18D
EADP C49A C49B
EADP C50A C50B
EADP C51A C51B
EADP C53C C53D
EADP C54C C54D
EADP C55C C55D
EADP C56C C56D
EXYZ N14A N14B N14C N14D
EADP N14A N14B N14C N14D
EADP C81A C81B
EADP C82A C82B
EADP C83A C83B
EADP C84A C84B
EADP C89C C89D
EADP C90C C90D
EADP C91C C91D
EADP C92C C92D
EXYZ N16A N16B
EADP N16A N16B
EADP C21A C21B
EADP C22A C22B
EADP C23A C23B
EADP C24A C24B
EXYZ N11A N11B N11C N11D
EADP N11A N11B N11C N11D

EADP C33A C33B
EADP C34A C34B
EADP C35A C35B
EADP C36A C36B
EADP C41C C41D
EADP C42C C42D
EADP C43C C43D
EADP C44C C44D

DFIX 2.06 P7 H073 P1 H013 P1 H011 P2 H023 P2 H022 P6 H061 P6 H063
DFIX 2.06 P7 H072 P5 H053 P5 H051 P4 H044 P4 H043 P3 H031
DFIX 2.06 P8 H083 P3 H033 P8 H081

DFIX 0.84 O73 H073 O83 H083 O53 H053
DFIX 0.84 O44 H044 O51 H051 O43 H043 O31 H031 O33 H033 O81 H081

DFIX 0.84 O11 H011 O13 H013 O23 H023 O22 H022 O61 H061 O63 H063

DFIX 1.8 H023 O12 H031 O41 H083 O32 H073 O84 H072 O82
DFIX 1.6 H022 O64 H033 O42

DFIX 2.3 H081 O64

SIMU $N $C $P $O
DELU $N $C $P $O

ISOR 0.01 C82A C82B O9W C34A C34B
ISOR 0.001 O12W
BUMP 0.005

HTAB
HTAB N5 O2_$1
EQIV $1 [ x-1, y, z ]

HTAB N10 O1_$2
EQIV $2 [ x+1, y, z ]

HTAB N1 O74
HTAB N2 O74
HTAB N3 O71
HTAB N5 O1
HTAB N6 O12
HTAB N7 O14
HTAB N8 O14
HTAB N10 O2
HTAB O11 O21
HTAB O13 O4W
HTAB O22 O64
HTAB O23 O12
HTAB O31 O41
HTAB O33 O42
HTAB O43 O34
HTAB O44 O54
HTAB O51 O41
HTAB O53 O62
HTAB O61 O9W
HTAB O63 O52
HTAB O72 O82
HTAB O73 O84
HTAB O81 O6W
HTAB O83 O32

DAMP 50000
ACTA 55
FMAP 2
PLAN 15
BOND
L.S. 35
WGHT 0.200000
FVAR 0.13120
MOLE 1
O1 4 -0.721352 -0.097003 0.261508 11.00000 0.03623 0.04606 =
0.04021 -0.00994 -0.00005 0.00250
N1 3 -0.595128 -0.130243 0.182817 11.00000 0.05541 0.09963 =
0.05316 -0.00820 0.01121 0.01347
AFIX 43
H1 2 -0.589565 -0.108466 0.212462 11.00000 -1.20000
AFIX 0
N2 3 -0.661920 -0.096094 0.240922 11.00000 0.04789 0.08005 =
0.03609 -0.00180 0.00130 -0.00359
AFIX 43
H2 2 -0.641161 -0.082952 0.252780 11.00000 -1.20000
AFIX 0
N3 3 -0.682351 -0.044935 0.318800 11.00000 0.04175 0.07909 =
0.03078 -0.00574 -0.00308 -0.00686
AFIX 43
H3 2 -0.660154 -0.032934 0.321762 11.00000 -1.20000
AFIX 0
N4 3 -0.697112 0.007645 0.401169 11.00000 0.05313 0.05596 =
0.03512 -0.00477 0.00192 -0.01202
N5 3 -0.741000 -0.045846 0.360363 11.00000 0.04397 0.03940 =
0.03679 -0.00469 0.00483 0.00348
AFIX 43
H5 2 -0.751444 -0.070444 0.337028 11.00000 -1.20000
AFIX 0
C1 1 -0.571546 -0.154144 0.145880 11.00000 0.05123 0.13976 =
0.06600 -0.00651 0.01463 0.02121
AFIX 43
H1A 2 -0.546397 -0.149324 0.147768 11.00000 -1.20000
AFIX 0
C2 1 -0.588543 -0.185398 0.106474 11.00000 0.06973 0.11901 =
0.07231 -0.02397 0.03216 0.01716
AFIX 43
H2A 2 -0.577699 -0.207118 0.076587 11.00000 -1.20000
AFIX 0
C3 1 -0.625825 -0.180519 0.117035 11.00000 0.06627 0.07898 =
0.04396 0.00100 0.00852 0.01698
C4 1 -0.657644 -0.205570 0.092974 11.00000 0.08370 0.07548 =
0.03985 -0.00594 0.00261 0.02386
AFIX 43
H4 2 -0.656186 -0.232167 0.062032 11.00000 -1.20000
AFIX 0
C5 1 -0.690043 -0.190314 0.115556 11.00000 0.06912 0.04938 =
0.04434 -0.00306 0.00266 0.00218
AFIX 43
H5A 2 -0.711229 -0.204757 0.098371 11.00000 -1.20000
AFIX 0
C6 1 -0.692702 -0.153634 0.163764 11.00000 0.06502 0.06951 =
0.02970 -0.00525 0.01038 0.00335
AFIX 43
H6 2 -0.715573 -0.143872 0.178455 11.00000 -1.20000
AFIX 0
C7 1 -0.661712 -0.131172 0.190550 11.00000 0.05212 0.05688 =
0.04070 -0.00203 0.00119 0.00394
C8 1 -0.628285 -0.144925 0.167193 11.00000 0.06078 0.06733 =
0.03553 0.00755 0.00623 0.02009
C9 1 -0.691075 -0.080938 0.272469 11.00000 0.04436 0.04918 =
0.03227 0.00135 0.00082 0.00491
C10 1 -0.705781 -0.027690 0.358857 11.00000 0.04541 0.04740 =
0.03284 0.00159 -0.00424 0.00619
C11 1 -0.728291 0.014094 0.431747 11.00000 0.06208 0.03482 =
0.03947 0.00264 -0.00376 -0.00552
C12 1 -0.734847 0.049102 0.480845 11.00000 0.08506 0.03552 =
0.04712 -0.00339 0.00826 -0.00685
AFIX 43
H12 2 -0.716320 0.070845 0.498320 11.00000 -1.20000
AFIX 0
C13 1 -0.769055 0.050134 0.501888 11.00000 0.07584 0.04036 =
0.04370 0.00903 -0.00860 0.01045
AFIX 43
H13 2 -0.773943 0.072179 0.535395 11.00000 -1.20000
AFIX 0
C14 1 -0.796938 0.019988 0.475878 11.00000 0.06766 0.05324 =
0.03638 0.00397 0.00132 0.01273
AFIX 43
H14 2 -0.820319 0.023710 0.491242 11.00000 -1.20000
AFIX 0
C15 1 -0.791656 -0.015840 0.427559 11.00000 0.05482 0.05567 =
0.03515 0.00646 0.00377 0.00832
AFIX 43
H15 2 -0.810377 -0.037489 0.410510 11.00000 -1.20000
AFIX 0
C16 1 -0.756380 -0.016863 0.406706 11.00000 0.05590 0.03104 =
0.02907 0.00322 0.00265 0.00445
MOLE 2
O2 4 0.203557 -0.099070 0.296573 11.00000 0.03816 0.04779 =
0.04195 -0.00094 0.00331 -0.00553
N6 3 0.085152 -0.116636 0.399599 11.00000 0.05548 0.06620 =
0.04735 0.01125 0.01581 0.01959
AFIX 43
H6A 2 0.078636 -0.093384 0.371628 11.00000 -1.20000
AFIX 0
N7 3 0.143292 -0.113828 0.313898 11.00000 0.03165 0.05169 =
0.05023 0.00606 0.00507 0.00573
AFIX 43
H7 2 0.121660 -0.106997 0.300835 11.00000 -1.20000
AFIX 0
N8 3 0.161500 -0.065492 0.232420 11.00000 0.03514 0.04511 =
0.04606 0.00549 0.00927 0.00352
AFIX 43
H8 2 0.138783 -0.065622 0.222821 11.00000 -1.20000
AFIX 0
N9 3 0.173700 -0.001304 0.156865 11.00000 0.06283 0.04252 =
0.03905 -0.00273 0.00399 0.00598
N10 3 0.221030 -0.045000 0.198874 11.00000 0.04327 0.03896 =
0.03206 -0.00482 0.00121 0.00425
AFIX 43
H10 2 0.232845 -0.067199 0.222909 11.00000 -1.20000
AFIX 0
C17 1 0.065435 -0.130980 0.444824 11.00000 0.04830 0.08138 =
0.07181 0.03034 0.02082 0.01104
AFIX 43
H17 2 0.041839 -0.117548 0.451375 11.00000 -1.20000
AFIX 0
C18 1 0.083101 -0.167063 0.480386 11.00000 0.05600 0.09736 =
0.06099 0.02011 0.00634 0.00141
AFIX 43
H18 2 0.074482 -0.183376 0.515199 11.00000 -1.20000
AFIX 0
C19 1 0.117158 -0.175612 0.455107 11.00000 0.05238 0.06051 =
0.04164 0.00706 0.00682 -0.00177
C20 1 0.147623 -0.210109 0.469885 11.00000 0.05874 0.04743 =
0.04389 0.00896 -0.00413 -0.00211
AFIX 43
H20 2 0.148118 -0.232199 0.504268 11.00000 -1.20000
AFIX 0
C21 1 0.176335 -0.209967 0.432030 11.00000 0.04336 0.04673 =
0.04767 -0.00173 -0.00679 -0.00828
AFIX 43
H21 2 0.196605 -0.232877 0.440819 11.00000 -1.20000
AFIX 0
C22 1 0.176490 -0.177335 0.381463 11.00000 0.03409 0.03630 =
0.05038 -0.00840 0.00394 -0.00444
AFIX 43
H22 2 0.197229 -0.176810 0.357951 11.00000 -1.20000
AFIX 0
C23 1 0.146220 -0.145156 0.364897 11.00000 0.04082 0.03449 =
0.04273 -0.00389 0.00238 -0.00456
C24 1 0.117137 -0.143966 0.403807 11.00000 0.03201 0.04146 =
0.05983 0.00466 0.00027 -0.00115
C25 1 0.171483 -0.092763 0.282396 11.00000 0.03672 0.03467 =
0.04770 0.00277 0.01166 0.00928
C26 1 0.185237 -0.038080 0.196780 11.00000 0.04893 0.04308 =
0.03592 -0.00901 0.01592 0.00913
C27 1 0.205282 0.015382 0.129514 11.00000 0.06579 0.03768 =
0.02840 -0.00647 -0.00396 -0.00649
C28 1 0.211310 0.054487 0.084649 11.00000 0.08038 0.04712 =
0.03137 -0.00120 0.00063 0.00194
AFIX 43
H28 2 0.191813 0.073904 0.067177 11.00000 -1.20000
AFIX 0
C29 1 0.244799 0.064386 0.066463 11.00000 0.09073 0.04431 =
0.03284 -0.00786 0.00668 -0.01308
AFIX 43
H29 2 0.248672 0.089952 0.035192 11.00000 -1.20000
AFIX 0
C30 1 0.274159 0.037687 0.092775 11.00000 0.07254 0.04877 =
0.04167 -0.01622 0.02007 -0.01906
AFIX 43
H30 2 0.297468 0.046068 0.079052 11.00000 -1.20000
AFIX 0
C31 1 0.270240 -0.000655 0.138299 11.00000 0.06079 0.05094 =
0.04341 -0.01048 0.00964 -0.00631
AFIX 43
H31 2 0.290150 -0.018785 0.155947 11.00000 -1.20000
AFIX 0
C32 1 0.235667 -0.010794 0.156317 11.00000 0.05246 0.03452 =
0.02874 -0.00901 0.00732 0.00201

MOLE 3
PART 11
N11A 3 -0.247876 0.123841 0.088562 10.25000 0.08655 0.04402 =
0.03591 -0.00481 0.01019 -0.00015
C33A 1 -0.267320 0.114493 0.032223 10.50000 0.08867 0.04201 =
0.04847 -0.00220 -0.00122 0.00573
AFIX 23
H33A 2 -0.267815 0.072662 0.024372 10.50000 -1.20000
H33B 2 -0.253153 0.132717 0.001227 10.50000 -1.20000
AFIX 0
C34A 1 -0.305211 0.136943 0.028155 10.50000 0.08825 0.07416 =
0.07811 -0.01040 -0.00359 0.00974
AFIX 23
H34A 2 -0.305142 0.179508 0.027692 10.50000 -1.20000
H34B 2 -0.319236 0.123935 0.061836 10.50000 -1.20000
AFIX 0
C35A 1 -0.322038 0.113616 -0.027950 10.50000 0.12058 0.07261 =
0.08934 -0.01470 -0.03599 0.01716
AFIX 23
H35A 2 -0.305239 0.120256 -0.060157 10.50000 -1.20000
H35B 2 -0.325448 0.071578 -0.024115 10.50000 -1.20000
AFIX 0
C36A 1 -0.356023 0.139893 -0.041952 10.50000 0.12512 0.08759 =
0.06316 -0.02735 -0.00654 0.03519
AFIX 33
H36A 2 -0.364544 0.124943 -0.078914 10.50000 -1.50000
H36B 2 -0.353078 0.181679 -0.044608 10.50000 -1.50000
H36C 2 -0.373423 0.130825 -0.011800 10.50000 -1.50000
AFIX 0

PART 12
N11B 3 -0.247876 0.123841 0.088562 10.25000 0.08655 0.04402 =
0.03591 -0.00481 0.01019 -0.00015
C33B 1 -0.272842 0.110362 0.039296 10.50000 0.08867 0.04201 =
0.04847 -0.00220 -0.00122 0.00573
AFIX 23
H33C 2 -0.272878 0.068115 0.034078 10.50000 -1.20000
H33D 2 -0.262351 0.127197 0.004008 10.50000 -1.20000
AFIX 0
C34B 1 -0.311323 0.129694 0.042316 10.50000 0.08825 0.07416 =
0.07811 -0.01040 -0.00359 0.00974
AFIX 23
H34C 2 -0.312520 0.171914 0.047403 10.50000 -1.20000
H34D 2 -0.323414 0.111258 0.075402 10.50000 -1.20000
AFIX 0
C35B 1 -0.329845 0.112104 -0.014605 10.50000 0.12058 0.07261 =
0.08934 -0.01470 -0.03599 0.01716
AFIX 23
H35C 2 -0.311536 0.109512 -0.045213 10.50000 -1.20000
H35D 2 -0.340294 0.073319 -0.009668 10.50000 -1.20000
AFIX 0
C36B 1 -0.357645 0.150926 -0.033501 10.50000 0.12512 0.08759 =
0.06316 -0.02735 -0.00654 0.03519
AFIX 33
H36D 2 -0.367254 0.137641 -0.070407 10.50000 -1.50000
H36E 2 -0.347722 0.189639 -0.038115 10.50000 -1.50000
H36F 2 -0.376792 0.151794 -0.004781 10.50000 -1.50000
AFIX 0

PART 13
N11C 3 -0.247876 0.123841 0.088562 10.25000 0.08655 0.04402 =
0.03591 -0.00481 0.01019 -0.00015
C41C 1 -0.208928 0.112830 0.074181 10.50000 0.09548 0.06091 =
0.05014 -0.00200 0.02194 0.00450
AFIX 23
H41A 2 -0.202187 0.137619 0.041293 10.50000 -1.20000
H41B 2 -0.206416 0.072374 0.061561 10.50000 -1.20000
AFIX 0
C42C 1 -0.182786 0.123612 0.123141 10.50000 0.07801 0.07236 =
0.08456 -0.01550 0.01742 -0.00357
AFIX 23
H42A 2 -0.185955 0.093626 0.152949 10.50000 -1.20000
H42B 2 -0.188074 0.161332 0.140952 10.50000 -1.20000
AFIX 0
C43C 1 -0.143576 0.123062 0.102012 10.50000 0.09192 0.09222 =
0.07287 -0.01033 0.03689 0.01475
AFIX 23
H43A 2 -0.138647 0.159006 0.080615 10.50000 -1.20000
H43B 2 -0.127431 0.121839 0.135717 10.50000 -1.20000
AFIX 0
C44C 1 -0.136273 0.074609 0.065401 10.50000 0.11220 0.08045 =
0.14064 -0.03340 0.04598 -0.01139
AFIX 33
H44A 2 -0.111456 0.076345 0.052205 10.50000 -1.50000
H44B 2 -0.152298 0.075542 0.032081 10.50000 -1.50000
H44C 2 -0.140089 0.038924 0.086970 10.50000 -1.50000
AFIX 0

PART 14
N11D 3 -0.247876 0.123841 0.088562 10.25000 0.08655 0.04402 =
0.03591 -0.00481 0.01019 -0.00015
C41D 1 -0.210119 0.109552 0.069321 10.50000 0.09548 0.06091 =
0.05014 -0.00200 0.02194 0.00450
AFIX 23
H41C 2 -0.210082 0.070159 0.053177 10.50000 -1.20000
H41D 2 -0.203449 0.136207 0.037890 10.50000 -1.20000
AFIX 0
C42D 1 -0.181664 0.112856 0.115737 10.50000 0.07801 0.07236 =
0.08456 -0.01550 0.01742 -0.00357
AFIX 23
H42C 2 -0.186195 0.082398 0.144591 10.50000 -1.20000
H42D 2 -0.183554 0.150430 0.135528 10.50000 -1.20000
AFIX 0
C43D 1 -0.143489 0.105881 0.092210 10.50000 0.09192 0.09222 =
0.07287 -0.01033 0.03689 0.01475
AFIX 23
H43C 2 -0.139931 0.134977 0.061643 10.50000 -1.20000
H43D 2 -0.126628 0.115112 0.123686 10.50000 -1.20000
AFIX 0
C44D 1 -0.133784 0.050833 0.069140 10.50000 0.11220 0.08045 =
0.14064 -0.03340 0.04598 -0.01139
AFIX 33
H44D 2 -0.108900 0.051891 0.056202 10.50000 -1.50000
H44E 2 -0.149323 0.041639 0.036486 10.50000 -1.50000
H44F 2 -0.136500 0.021369 0.098973 10.50000 -1.50000
AFIX 0

PART 0
C37 1 -0.259292 0.086349 0.139752 11.00000 0.06613 0.04416 =
0.04836 0.00229 0.00967 0.00962
AFIX 23
H37A 2 -0.246511 0.099956 0.174467 11.00000 -1.20000
H37B 2 -0.285117 0.092321 0.146472 11.00000 -1.20000
AFIX 0
C38 1 -0.252530 0.021627 0.133184 11.00000 0.07795 0.04193 =
0.07276 0.00742 0.01756 0.01173
AFIX 23
H38A 2 -0.266481 0.006497 0.100322 11.00000 -1.20000
H38B 2 -0.226916 0.014689 0.125386 11.00000 -1.20000
AFIX 0
C39 1 -0.263404 -0.008985 0.187851 11.00000 0.10021 0.03915 =
0.06580 0.00185 0.02150 0.00295
AFIX 23
H39A 2 -0.289371 -0.003645 0.193617 11.00000 -1.20000
H39B 2 -0.251026 0.009325 0.220731 11.00000 -1.20000
AFIX 0
C40 1 -0.255242 -0.072947 0.188485 11.00000 0.11579 0.05319 =
0.07494 0.00730 -0.01423 0.00459
AFIX 33
H40A 2 -0.263050 -0.089511 0.225167 11.00000 -1.50000
H40B 2 -0.229498 -0.078805 0.183920 11.00000 -1.50000
H40C 2 -0.267913 -0.091799 0.156777 11.00000 -1.50000
AFIX 0

C45 1 -0.252657 0.184636 0.109882 11.00000 0.09809 0.04264 =
0.04286 -0.00605 0.01218 -0.00078
AFIX 23
H45A 2 -0.237997 0.190208 0.144888 11.00000 -1.20000
H45B 2 -0.277959 0.190543 0.120627 11.00000 -1.20000
AFIX 0
C46 1 -0.241894 0.230148 0.064406 11.00000 0.18992 0.05090 =
0.06123 0.01606 -0.00066 0.00009
AFIX 23
H46A 2 -0.216754 0.224024 0.052827 11.00000 -1.20000
H46B 2 -0.257062 0.225794 0.029791 11.00000 -1.20000
AFIX 0
C47 1 -0.246160 0.289739 0.088409 11.00000 0.11457 0.05215 =
0.08150 0.00162 -0.00664 -0.00465
AFIX 23
H47A 2 -0.269931 0.293482 0.106624 11.00000 -1.20000
H47B 2 -0.244598 0.318208 0.056832 11.00000 -1.20000
AFIX 0
C48 1 -0.217135 0.301894 0.132864 11.00000 0.06890 0.06646 =
0.11385 0.01778 -0.00497 -0.01415
AFIX 33
H48A 2 -0.219878 0.341149 0.147544 11.00000 -1.50000
H48B 2 -0.193627 0.297808 0.114838 11.00000 -1.50000
H48C 2 -0.219265 0.274527 0.164752 11.00000 -1.50000
AFIX 0
MOLE 4
N12 3 -0.104880 -0.204802 0.285949 11.00000 0.04288 0.05885 =
0.06502 0.01431 0.00142 -0.00314
C49 1 -0.119164 -0.151493 0.256980 11.00000 0.06724 0.06646 =
0.09138 0.02439 -0.00593 0.01143
AFIX 23
H49A 2 -0.099669 -0.123073 0.252762 11.00000 -1.20000
H49B 2 -0.137927 -0.134133 0.281432 11.00000 -1.20000
AFIX 0
C50 1 -0.135042 -0.165449 0.196477 11.00000 0.09768 0.08706 =
0.09458 0.01522 -0.02263 0.02608
AFIX 23
H50A 2 -0.116685 -0.184730 0.172674 11.00000 -1.20000
H50B 2 -0.155439 -0.192152 0.200841 11.00000 -1.20000
AFIX 0
C51 1 -0.147544 -0.110807 0.166166 11.00000 0.14300 0.08132 =
0.11560 0.00872 -0.05492 0.02596
AFIX 23
H51A 2 -0.164679 -0.090300 0.191276 11.00000 -1.20000
H51B 2 -0.126802 -0.085209 0.159841 11.00000 -1.20000
AFIX 0
C52 1 -0.164780 -0.123116 0.110155 11.00000 0.20885 0.09031 =
0.14446 0.02205 -0.10102 0.02100
AFIX 33
H52A 2 -0.172420 -0.086972 0.092315 11.00000 -1.50000
H52B 2 -0.185589 -0.147898 0.116270 11.00000 -1.50000
H52C 2 -0.147737 -0.142623 0.084813 11.00000 -1.50000
AFIX 0
C53 1 -0.132863 -0.251034 0.292543 11.00000 0.06187 0.04989 =
0.05917 -0.00582 0.00357 -0.00219
AFIX 23
H53A 2 -0.121432 -0.285342 0.309758 11.00000 -1.20000
H53B 2 -0.141358 -0.262010 0.253722 11.00000 -1.20000
AFIX 0
C54 1 -0.165084 -0.235155 0.328967 11.00000 0.04501 0.05773 =
0.05581 -0.00956 -0.00095 -0.00735
AFIX 23
H54A 2 -0.177494 -0.201813 0.311614 11.00000 -1.20000
H54B 2 -0.157181 -0.224141 0.368101 11.00000 -1.20000
AFIX 0
C55 1 -0.190680 -0.286199 0.332690 11.00000 0.05175 0.05534 =
0.06208 -0.00776 0.00080 -0.00910
AFIX 23
H55A 2 -0.199108 -0.295565 0.293411 11.00000 -1.20000
H55B 2 -0.177359 -0.319954 0.347266 11.00000 -1.20000
AFIX 0
C56 1 -0.222408 -0.276668 0.370340 11.00000 0.05634 0.06591 =
0.09717 -0.01077 0.01843 -0.00526
AFIX 33
H56A 2 -0.237202 -0.311415 0.370716 11.00000 -1.50000
H56B 2 -0.236403 -0.244328 0.355452 11.00000 -1.50000
H56C 2 -0.214451 -0.268005 0.409572 11.00000 -1.50000
AFIX 0
C57 1 -0.091982 -0.183650 0.345914 11.00000 0.05097 0.05694 =
0.05791 -0.00450 -0.00158 -0.00311
AFIX 23
H57A 2 -0.072278 -0.155850 0.340315 11.00000 -1.20000
H57B 2 -0.111839 -0.163016 0.364979 11.00000 -1.20000
AFIX 0
C58 1 -0.079342 -0.230693 0.384949 11.00000 0.05060 0.07499 =
0.05880 0.01281 0.00325 -0.00664
AFIX 23
H58A 2 -0.059339 -0.251518 0.366502 11.00000 -1.20000
H58B 2 -0.098967 -0.258423 0.391539 11.00000 -1.20000
AFIX 0
C59 1 -0.067241 -0.206389 0.441480 11.00000 0.05493 0.14859 =
0.06520 0.01188 -0.00155 -0.00807
AFIX 23
H59A 2 -0.086994 -0.184106 0.458894 11.00000 -1.20000
H59B 2 -0.047063 -0.179737 0.434782 11.00000 -1.20000
AFIX 0
C60 1 -0.055379 -0.254073 0.483916 11.00000 0.06845 0.20538 =
0.06506 0.02850 0.00063 0.02080
AFIX 33
H60A 2 -0.047912 -0.236530 0.520325 11.00000 -1.50000
H60B 2 -0.035361 -0.275520 0.467305 11.00000 -1.50000
H60C 2 -0.075359 -0.280335 0.490964 11.00000 -1.50000
AFIX 0
C61 1 -0.073612 -0.231495 0.252730 11.00000 0.05887 0.05815 =
0.05867 0.00991 0.00232 -0.00174
AFIX 23
H61A 2 -0.065273 -0.265623 0.274354 11.00000 -1.20000
H61B 2 -0.082741 -0.245253 0.215192 11.00000 -1.20000
AFIX 0
C62 1 -0.041878 -0.193439 0.241489 11.00000 0.05641 0.08219 =
0.13355 0.05410 0.02517 0.01222
AFIX 23
H62A 2 -0.050479 -0.156349 0.225844 11.00000 -1.20000
H62B 2 -0.029898 -0.185349 0.278591 11.00000 -1.20000
AFIX 0
C63 1 -0.015558 -0.217467 0.201543 11.00000 0.06236 0.16562 =
0.09396 0.04490 0.01067 0.01540
AFIX 23
H63A 2 -0.016734 -0.259990 0.201115 11.00000 -1.20000
H63B 2 0.008915 -0.205488 0.212224 11.00000 -1.20000
AFIX 0
C64 1 -0.025939 -0.193166 0.144435 11.00000 0.09979 0.13823 =
0.10864 0.04200 0.00208 0.00859
AFIX 33
H64A 2 -0.010094 -0.208483 0.114586 11.00000 -1.50000
H64B 2 -0.023889 -0.151172 0.145541 11.00000 -1.50000
H64C 2 -0.050644 -0.203901 0.135711 11.00000 -1.50000
AFIX 0

MOLE 5
N13 3 0.137779 -0.321417 0.273156 11.00000 0.08105 0.04823 =
0.03568 -0.00821 -0.00296 -0.01597
C65 1 0.138674 -0.371049 0.316515 11.00000 0.10042 0.04754 =
0.04720 -0.00831 0.00155 -0.01411
AFIX 23
H65A 2 0.114830 -0.389347 0.317647 11.00000 -1.20000
H65B 2 0.155939 -0.400267 0.302917 11.00000 -1.20000
AFIX 0
C66 1 0.148895 -0.352937 0.377251 11.00000 0.08165 0.04128 =
0.04706 -0.00264 -0.00284 -0.00848
AFIX 23
H66A 2 0.131224 -0.324953 0.392039 11.00000 -1.20000
H66B 2 0.172552 -0.333990 0.376650 11.00000 -1.20000
AFIX 0
C67 1 0.150188 -0.406409 0.417743 11.00000 0.10145 0.04322 =
0.06152 -0.00366 -0.00885 -0.00123
AFIX 23
H67A 2 0.126455 -0.425114 0.417915 11.00000 -1.20000
H67B 2 0.167613 -0.434395 0.402217 11.00000 -1.20000
AFIX 0
C68 1 0.160455 -0.391566 0.478963 11.00000 0.11967 0.07437 =
0.05989 0.00235 -0.03316 0.02840
AFIX 33
H68A 2 0.160508 -0.426595 0.502407 11.00000 -1.50000
H68B 2 0.143185 -0.364160 0.494797 11.00000 -1.50000
H68C 2 0.184320 -0.374333 0.479325 11.00000 -1.50000
AFIX 0
C69 1 0.113292 -0.273232 0.294191 11.00000 0.06885 0.05780 =
0.03990 -0.00595 -0.00660 -0.01714
AFIX 23
H69A 2 0.124172 -0.256048 0.329001 11.00000 -1.20000
H69B 2 0.112688 -0.242978 0.264232 11.00000 -1.20000
AFIX 0
C70 1 0.075492 -0.289338 0.308365 11.00000 0.06823 0.10076 =
0.04013 0.00929 -0.00342 -0.02900
AFIX 23
H70A 2 0.062732 -0.300575 0.272791 11.00000 -1.20000
H70B 2 0.075311 -0.322554 0.335011 11.00000 -1.20000
AFIX 0
C71 1 0.057401 -0.240105 0.335303 11.00000 0.04924 0.13092 =
0.05949 0.01543 0.00015 -0.00735
AFIX 23
H71A 2 0.058793 -0.206843 0.308807 11.00000 -1.20000
H71B 2 0.070403 -0.229674 0.370895 11.00000 -1.20000
AFIX 0
C72 1 0.016750 -0.251091 0.351027 11.00000 0.04813 0.25775 =
0.08693 0.06855 0.00422 0.00055
AFIX 33
H72A 2 0.006628 -0.216322 0.368385 11.00000 -1.50000
H72B 2 0.015063 -0.283031 0.378404 11.00000 -1.50000
H72C 2 0.003458 -0.260705 0.315999 11.00000 -1.50000
AFIX 0
C73 1 0.175456 -0.297152 0.265041 11.00000 0.08439 0.04290 =
0.05065 -0.00391 -0.00620 -0.00884
AFIX 23
H73A 2 0.183044 -0.279572 0.301866 11.00000 -1.20000
H73B 2 0.191780 -0.329694 0.257205 11.00000 -1.20000
AFIX 0
C74 1 0.180396 -0.252878 0.217771 11.00000 0.07617 0.04610 =
0.05554 -0.00318 -0.00784 -0.00408
AFIX 23
H74A 2 0.162944 -0.221343 0.222969 11.00000 -1.20000
H74B 2 0.175870 -0.270979 0.179904 11.00000 -1.20000
AFIX 0
C75 1 0.218006 -0.228492 0.218972 11.00000 0.07098 0.05792 =
0.06533 0.00640 0.00227 0.00271
AFIX 23
H75A 2 0.221962 -0.209907 0.256770 11.00000 -1.20000
H75B 2 0.219890 -0.198286 0.189104 11.00000 -1.20000
AFIX 0
C76 1 0.247756 -0.272757 0.208986 11.00000 0.07272 0.05197 =
0.08001 -0.00610 0.00099 0.00225
AFIX 33
H76A 2 0.271007 -0.253555 0.210851 11.00000 -1.50000
H76B 2 0.244738 -0.290412 0.170999 11.00000 -1.50000
H76C 2 0.246515 -0.302563 0.238733 11.00000 -1.50000
AFIX 0
C77 1 0.123736 -0.346043 0.216726 11.00000 0.09989 0.07487 =
0.04131 -0.01374 -0.01054 -0.01956
AFIX 23
H77A 2 0.100648 -0.365254 0.224429 11.00000 -1.20000
H77B 2 0.119031 -0.313756 0.190015 11.00000 -1.20000
AFIX 0
C78 1 0.147762 -0.387896 0.187355 11.00000 0.11825 0.07331 =
0.04773 -0.02258 -0.00421 -0.02287
AFIX 23
H78A 2 0.152561 -0.420948 0.213066 11.00000 -1.20000
H78B 2 0.170794 -0.369237 0.178028 11.00000 -1.20000
AFIX 0
C79 1 0.129004 -0.409603 0.129870 11.00000 0.14252 0.09902 =
0.05894 -0.03963 -0.00484 -0.04535
AFIX 23
H79A 2 0.105715 -0.427486 0.139056 11.00000 -1.20000
H79B 2 0.124746 -0.376719 0.103699 11.00000 -1.20000
AFIX 0
C80 1 0.153970 -0.454565 0.100135 11.00000 0.17271 0.07148 =
0.04586 -0.01839 0.00083 -0.03740
AFIX 33
H80A 2 0.142736 -0.468324 0.064623 11.00000 -1.50000
H80B 2 0.157924 -0.487076 0.126200 11.00000 -1.50000
H80C 2 0.176892 -0.436470 0.090951 11.00000 -1.50000
AFIX 0

MOLE 6
PART 5
N14A 3 0.507335 -0.026374 0.572328 10.25000 0.07486 0.10552 =
0.03929 0.02247 0.01068 0.02247
C81A 1 0.522010 -0.053043 0.518055 10.50000 0.07178 0.09429 =
0.04444 0.03866 0.03176 0.01210
AFIX 23
H81A 2 0.503786 -0.051777 0.487231 10.50000 -1.20000
H81B 2 0.543207 -0.031309 0.504877 10.50000 -1.20000
AFIX 0
C82A 1 0.532158 -0.114465 0.530472 10.50000 0.05326 0.07739 =
0.05072 0.01113 0.01633 -0.01114
AFIX 23
H82A 2 0.510791 -0.137075 0.541235 10.50000 -1.20000
H82B 2 0.549488 -0.116170 0.562588 10.50000 -1.20000
AFIX 0
C83A 1 0.549034 -0.138746 0.474746 10.50000 0.05729 0.10220 =
0.04828 -0.00212 0.00204 -0.00924
AFIX 23
H83A 2 0.531333 -0.139537 0.443124 10.50000 -1.20000
H83B 2 0.569666 -0.115070 0.462635 10.50000 -1.20000
AFIX 0
C84A 1 0.560316 -0.196308 0.489414 10.50000 0.06692 0.10973 =
0.04958 -0.00512 0.01965 0.00468
AFIX 33
H84A 2 0.567009 -0.216994 0.454289 10.50000 -1.50000
H84B 2 0.540695 -0.216586 0.508537 10.50000 -1.50000
H84C 2 0.580899 -0.194392 0.515366 10.50000 -1.50000
AFIX 0

PART 6
N14B 3 0.507335 -0.026374 0.572328 10.25000 0.07486 0.10552 =
0.03929 0.02247 0.01068 0.02247
C81B 1 0.517773 -0.074761 0.528939 10.50000 0.07178 0.09429 =
0.04444 0.03866 0.03176 0.01210
AFIX 23
H81C 2 0.500524 -0.072294 0.496759 10.50000 -1.20000
H81D 2 0.541318 -0.063930 0.512937 10.50000 -1.20000
AFIX 0
C82B 1 0.520279 -0.137053 0.544770 10.50000 0.05326 0.07739 =
0.05072 0.01113 0.01633 -0.01114
AFIX 23
H82C 2 0.496471 -0.150911 0.556969 10.50000 -1.20000
H82D 2 0.536769 -0.141425 0.577772 10.50000 -1.20000
AFIX 0
C83B 1 0.533731 -0.174390 0.494052 10.50000 0.05729 0.10220 =
0.04828 -0.00212 0.00204 -0.00924
AFIX 23
H83C 2 0.530757 -0.215336 0.504669 10.50000 -1.20000
H83D 2 0.518233 -0.166970 0.460354 10.50000 -1.20000
AFIX 0
C84B 1 0.570366 -0.165531 0.476811 10.50000 0.06692 0.10973 =
0.04958 -0.00512 0.01965 0.00468
AFIX 33
H84D 2 0.574517 -0.184042 0.439516 10.50000 -1.50000
H84E 2 0.586330 -0.182324 0.505683 10.50000 -1.50000
H84F 2 0.575101 -0.124219 0.473538 10.50000 -1.50000
AFIX 0

PART 7
N14C 3 0.507335 -0.026374 0.572328 10.25000 0.07486 0.10552 =
0.03929 0.02247 0.01068 0.02247
C89C 1 0.501515 0.038250 0.557410 10.50000 0.07793 0.11416 =
0.04025 0.03201 0.01218 0.01849
AFIX 23
H89A 2 0.525414 0.054943 0.550288 10.50000 -1.20000
H89B 2 0.488580 0.039416 0.520275 10.50000 -1.20000
AFIX 0
C90C 1 0.482345 0.078802 0.597576 10.50000 0.07119 0.09073 =
0.07617 0.03157 0.00868 0.01714
AFIX 23
H90A 2 0.495287 0.080223 0.634695 10.50000 -1.20000
H90B 2 0.458087 0.063748 0.605185 10.50000 -1.20000
AFIX 0
C91C 1 0.479299 0.141087 0.572726 10.50000 0.08199 0.08584 =
0.07809 0.02709 -0.01259 -0.00670
AFIX 23
H91A 2 0.503530 0.155795 0.564262 10.50000 -1.20000
H91B 2 0.465865 0.139781 0.536060 10.50000 -1.20000
AFIX 0
C92C 1 0.461469 0.180658 0.612148 10.50000 0.10247 0.07233 =
0.13018 -0.00641 -0.02705 -0.00899
AFIX 33
H92A 2 0.462053 0.219606 0.596079 10.50000 -1.50000
H92B 2 0.473764 0.180311 0.649373 10.50000 -1.50000
H92C 2 0.436623 0.168612 0.617449 10.50000 -1.50000
AFIX 0

PART 8
N14D 3 0.507335 -0.026374 0.572328 10.25000 0.07486 0.10552 =
0.03929 0.02247 0.01068 0.02247
C89D 1 0.503609 0.027843 0.537882 10.50000 0.07793 0.11416 =
0.04025 0.03201 0.01218 0.01849
AFIX 23
H89C 2 0.487641 0.020466 0.504748 10.50000 -1.20000
H89D 2 0.527290 0.038791 0.522493 10.50000 -1.20000
AFIX 0
C90D 1 0.488762 0.077546 0.572732 10.50000 0.07119 0.09073 =
0.07617 0.03157 0.00868 0.01714
AFIX 23
H90C 2 0.501050 0.080122 0.610364 10.50000 -1.20000
H90D 2 0.462925 0.072017 0.579704 10.50000 -1.20000
AFIX 0
C91D 1 0.495149 0.132720 0.537464 10.50000 0.08199 0.08584 =
0.07809 0.02709 -0.01259 -0.00670
AFIX 23
H91C 2 0.521011 0.141413 0.536959 10.50000 -1.20000
H91D 2 0.487407 0.126179 0.497256 10.50000 -1.20000
AFIX 0
C92D 1 0.476253 0.181024 0.560491 10.50000 0.10247 0.07233 =
0.13018 -0.00641 -0.02705 -0.00899
AFIX 33
H92D 2 0.480846 0.214954 0.536602 10.50000 -1.50000
H92E 2 0.484371 0.188419 0.599896 10.50000 -1.50000
H92F 2 0.450607 0.172764 0.560737 10.50000 -1.50000
AFIX 0

PART 0
C85 1 0.533474 -0.025873 0.622883 11.00000 0.07322 0.13131 =
0.07138 0.02487 -0.00675 0.03267
AFIX 23
H85A 2 0.525557 0.004184 0.650219 11.00000 -1.20000
H85B 2 0.531448 -0.063274 0.642967 11.00000 -1.20000
AFIX 0
C86 1 0.571633 -0.015867 0.610242 11.00000 0.07296 0.16589 =
0.13346 0.01789 -0.01331 0.03003
AFIX 23
H86A 2 0.578399 -0.037462 0.575183 11.00000 -1.20000
H86B 2 0.575531 0.025543 0.602632 11.00000 -1.20000
AFIX 0
C87 1 0.591919 -0.032133 0.653163 11.00000 0.08102 0.19434 =
0.12781 0.07010 -0.00399 -0.00889
AFIX 23
H87A 2 0.586381 -0.072972 0.661206 11.00000 -1.20000
H87B 2 0.584522 -0.009857 0.687456 11.00000 -1.20000
AFIX 0
C88 1 0.632275 -0.026937 0.648080 11.00000 0.07297 0.17336 =
0.10785 -0.01916 -0.00879 0.01555
AFIX 33
H88A 2 0.643293 -0.035903 0.685265 11.00000 -1.50000
H88B 2 0.638551 0.012386 0.636796 11.00000 -1.50000
H88C 2 0.640974 -0.053949 0.618905 11.00000 -1.50000
AFIX 0

C93 1 0.471880 -0.046606 0.592528 11.00000 0.06943 0.08784 =
0.05895 0.01118 0.01505 0.02530
AFIX 23
H93A 2 0.464685 -0.020326 0.623974 11.00000 -1.20000
H93B 2 0.475871 -0.084683 0.610456 11.00000 -1.20000
AFIX 0
C94 1 0.439957 -0.053005 0.554347 11.00000 0.08362 0.10332 =
0.09239 0.01884 -0.00408 0.01165
AFIX 23
H94A 2 0.434847 -0.015376 0.536212 11.00000 -1.20000
H94B 2 0.445858 -0.080444 0.523193 11.00000 -1.20000
AFIX 0
C95 1 0.407208 -0.073316 0.584012 11.00000 0.07461 0.08703 =
0.11559 -0.01091 0.02330 0.01678
AFIX 23
H95A 2 0.387071 -0.071798 0.556470 11.00000 -1.20000
H95B 2 0.401698 -0.046459 0.615853 11.00000 -1.20000
AFIX 0
C96 1 0.409707 -0.136579 0.609456 11.00000 0.08099 0.10466 =
0.12906 0.01207 0.01543 -0.00552
AFIX 33
H96A 2 0.387079 -0.146588 0.628080 11.00000 -1.50000
H96B 2 0.429054 -0.138389 0.637780 11.00000 -1.50000
H96C 2 0.414531 -0.163793 0.578208 11.00000 -1.50000
AFIX 0
MOLE 7

SAME N11A > C36A
SAME N11B > C36B
SAME N11C > C44C
SAME N11D > C44D

SAME N16A > C24A
SAME N16B > C24B
SAME N14A > C84A
SAME N14B > C84B
SAME N14C > C92C
SAME N14D > C92D
SAME N18A > C52A
SAME N18B > C52B
SAME N18C > C56C
SAME N18D > C56D
N15 3 0.351540 0.174938 0.335139 11.00000 0.03801 0.04708 =
0.03227 -0.00817 0.00275 -0.00746
C97 1 0.386894 0.146735 0.351659 11.00000 0.04392 0.05376 =
0.04204 0.00238 0.00436 0.00604
AFIX 23
H97A 2 0.382551 0.119962 0.384036 11.00000 -1.20000
H97B 2 0.395441 0.123659 0.318614 11.00000 -1.20000
AFIX 0
C98 1 0.416112 0.188353 0.368988 11.00000 0.04665 0.06781 =
0.06264 -0.00929 0.00218 -0.00563
AFIX 23
H98A 2 0.407451 0.213469 0.400427 11.00000 -1.20000
H98B 2 0.422438 0.213017 0.335793 11.00000 -1.20000
AFIX 0
C99 1 0.449186 0.155224 0.389166 11.00000 0.05922 0.11671 =
0.07874 -0.02324 -0.01008 0.01761
AFIX 23
H99A 2 0.442479 0.130225 0.421914 11.00000 -1.20000
H99B 2 0.457549 0.130124 0.357506 11.00000 -1.20000
AFIX 0
C100 1 0.478415 0.192808 0.406895 11.00000 0.05149 0.19651 =
0.10630 -0.02720 -0.01132 -0.00893
AFIX 33
H10A 2 0.498709 0.169386 0.419474 11.00000 -1.50000
H10B 2 0.470481 0.217303 0.438740 11.00000 -1.50000
H10C 2 0.485667 0.216952 0.374365 11.00000 -1.50000
AFIX 0
C101 1 0.356920 0.215015 0.285600 11.00000 0.03735 0.04883 =
0.03645 0.00543 0.00871 -0.01144
AFIX 23
H10D 2 0.373582 0.245628 0.298028 11.00000 -1.20000
H10E 2 0.333761 0.233648 0.277070 11.00000 -1.20000
AFIX 0
C102 1 0.371144 0.189387 0.229988 11.00000 0.04742 0.05388 =
0.03664 -0.00418 -0.00205 0.00375
AFIX 23
H10F 2 0.353383 0.162417 0.213670 11.00000 -1.20000
H10G 2 0.393357 0.167708 0.237818 11.00000 -1.20000
AFIX 0
C103 1 0.378827 0.238523 0.186122 11.00000 0.06166 0.06259 =
0.03669 0.00778 0.00886 0.00136
AFIX 23
H10H 2 0.356945 0.261667 0.180335 11.00000 -1.20000
H10I 2 0.397600 0.264150 0.201642 11.00000 -1.20000
AFIX 0
C104 1 0.391204 0.213267 0.127652 11.00000 0.09112 0.11212 =
0.03943 0.00774 0.01151 0.00150
AFIX 33
H10J 2 0.396348 0.244709 0.100825 11.00000 -1.50000
H10K 2 0.372284 0.188914 0.111724 11.00000 -1.50000
H10L 2 0.412800 0.190221 0.133464 11.00000 -1.50000
AFIX 0
C105 1 0.335959 0.209796 0.383253 11.00000 0.04935 0.03964 =
0.03475 -0.00307 0.01066 -0.00013
AFIX 23
H10M 2 0.313407 0.227298 0.369624 11.00000 -1.20000
H10N 2 0.352637 0.241543 0.392326 11.00000 -1.20000
AFIX 0
C106 1 0.328336 0.176879 0.438209 11.00000 0.09386 0.03051 =
0.03376 0.00000 0.00655 -0.00325
AFIX 23
H10O 2 0.350437 0.158334 0.452369 11.00000 -1.20000
H10P 2 0.310384 0.146529 0.430834 11.00000 -1.20000
AFIX 0
C107 1 0.313995 0.219924 0.483940 11.00000 0.08476 0.05029 =
0.03539 -0.01528 0.00414 -0.00619
AFIX 23
H10Q 2 0.331808 0.250904 0.489293 11.00000 -1.20000
H10R 2 0.291861 0.237800 0.469070 11.00000 -1.20000
AFIX 0
C108 1 0.306098 0.192832 0.542099 11.00000 0.14418 0.06099 =
0.03311 -0.00644 0.00440 0.00351
AFIX 33
H10S 2 0.297446 0.222435 0.568675 11.00000 -1.50000
H10T 2 0.327940 0.175554 0.557563 11.00000 -1.50000
H10U 2 0.287818 0.163041 0.537554 11.00000 -1.50000
AFIX 0
C109 1 0.326730 0.125517 0.317760 11.00000 0.04976 0.03532 =
0.03904 0.00036 0.00805 -0.00950
AFIX 23
H10V 2 0.337335 0.105139 0.284489 11.00000 -1.20000
H10W 2 0.325265 0.097855 0.350059 11.00000 -1.20000
AFIX 0
C110 1 0.288964 0.144620 0.301804 11.00000 0.04836 0.04825 =
0.04506 -0.00141 0.00461 -0.00506
AFIX 23
H11A 2 0.276551 0.158460 0.336773 11.00000 -1.20000
H11B 2 0.290323 0.176993 0.274223 11.00000 -1.20000
AFIX 0
C111 1 0.268038 0.096807 0.275628 11.00000 0.06439 0.04005 =
0.04103 -0.00704 -0.00332 -0.00733
AFIX 23
H11C 2 0.267565 0.063910 0.302659 11.00000 -1.20000
H11D 2 0.280076 0.083966 0.239944 11.00000 -1.20000
AFIX 0
C112 1 0.230330 0.114101 0.261606 11.00000 0.05280 0.07419 =
0.09439 -0.02100 0.00620 -0.01548
AFIX 33
H11E 2 0.217647 0.081285 0.244822 11.00000 -1.50000
H11F 2 0.230621 0.145944 0.233986 11.00000 -1.50000
H11G 2 0.218164 0.126337 0.296877 11.00000 -1.50000
AFIX 0

MOLE 8

C113 1 0.240683 0.451278 0.404945 11.00000 0.05530 0.04281 =
0.03117 0.00263 0.00403 -0.00083
AFIX 23
H11H 2 0.262681 0.438413 0.385170 11.00000 -1.20000
H11I 2 0.221278 0.450839 0.376032 11.00000 -1.20000
AFIX 0
C114 1 0.246243 0.512869 0.423335 11.00000 0.05174 0.04529 =
0.04811 0.00436 -0.00615 0.00601
AFIX 23
H11J 2 0.268200 0.515805 0.446849 11.00000 -1.20000
H11K 2 0.225843 0.525622 0.447213 11.00000 -1.20000
AFIX 0
C115 1 0.249497 0.551258 0.370840 11.00000 0.09113 0.05194 =
0.04775 0.00585 0.00683 -0.01224
AFIX 23
H11L 2 0.268977 0.536153 0.346345 11.00000 -1.20000
H11M 2 0.227090 0.548262 0.348464 11.00000 -1.20000
AFIX 0
C116 1 0.256669 0.613673 0.382231 11.00000 0.09117 0.04108 =
0.13202 0.01144 -0.03361 -0.00679
AFIX 33
H11N 2 0.258313 0.634370 0.345587 11.00000 -1.50000
H11O 2 0.279199 0.617631 0.403282 11.00000 -1.50000
H11P 2 0.237182 0.629802 0.405267 11.00000 -1.50000
AFIX 0
C117 1 0.261210 0.407870 0.498120 11.00000 0.11449 0.03460 =
0.03363 -0.00373 -0.01680 -0.00044
AFIX 23
H11Q 2 0.261767 0.447018 0.514827 11.00000 -1.20000
H11R 2 0.254299 0.381066 0.529288 11.00000 -1.20000
AFIX 0
C118 1 0.297810 0.392983 0.479260 11.00000 0.10848 0.03736 =
0.05829 -0.00548 -0.02015 0.01912
AFIX 23
H11S 2 0.304559 0.417376 0.446081 11.00000 -1.20000
H11T 2 0.298437 0.352348 0.466608 11.00000 -1.20000
AFIX 0
C119 1 0.325195 0.402011 0.529158 11.00000 0.12131 0.05264 =
0.06815 -0.00206 -0.03063 0.01878
AFIX 23
H11U 2 0.349468 0.392990 0.514959 11.00000 -1.20000
H11V 2 0.324892 0.442902 0.540990 11.00000 -1.20000
AFIX 0
C120 1 0.317105 0.364776 0.580827 11.00000 0.20588 0.05027 =
0.06764 -0.00782 -0.04651 0.03658
AFIX 33
H12A 2 0.335025 0.371633 0.610771 11.00000 -1.50000
H12B 2 0.317666 0.324207 0.569459 11.00000 -1.50000
H12C 2 0.293376 0.374336 0.595762 11.00000 -1.50000
AFIX 0
PART 9
N16A 3 0.231565 0.406295 0.451105 10.50000 0.08688 0.03419 =
0.02994 -0.00231 0.00084 0.00749
C21A 1 0.199096 0.422208 0.486697 10.50000 0.09315 0.05088 =
0.03925 -0.00569 0.02541 -0.00855
AFIX 23
H21A 2 0.202702 0.461087 0.503044 10.50000 -1.20000
H21B 2 0.197021 0.394904 0.519214 10.50000 -1.20000
AFIX 0
C22A 1 0.164228 0.421687 0.452695 10.50000 0.07563 0.04883 =
0.06095 -0.00948 0.02971 -0.01170
AFIX 23
H22A 2 0.159957 0.383232 0.435770 10.50000 -1.20000
H22B 2 0.165014 0.450385 0.421252 10.50000 -1.20000
AFIX 0
C23A 1 0.134374 0.436991 0.496582 10.50000 0.08594 0.10645 =
0.08885 -0.01296 0.04596 -0.01709
AFIX 23
H23A 2 0.136247 0.411131 0.530291 10.50000 -1.20000
H23B 2 0.137893 0.476921 0.510215 10.50000 -1.20000
AFIX 0
C24A 1 0.099155 0.431722 0.471773 10.50000 0.07873 0.15131 =
0.08866 0.00085 0.04665 0.00184
AFIX 33
H24A 2 0.081145 0.439195 0.501428 10.50000 -1.50000
H24B 2 0.095968 0.392748 0.456583 10.50000 -1.50000
H24C 2 0.096472 0.459648 0.440486 10.50000 -1.50000
AFIX 0

PART 10
N16B 3 0.231565 0.406295 0.451105 10.50000 0.08688 0.03419 =
0.02994 -0.00231 0.00084 0.00749
C21B 1 0.195783 0.423885 0.476171 10.50000 0.09315 0.05088 =
0.03925 -0.00569 0.02541 -0.00855
AFIX 23
H21C 2 0.198469 0.462269 0.494076 10.50000 -1.20000
H21D 2 0.189531 0.396462 0.507161 10.50000 -1.20000
AFIX 0
C22B 1 0.164714 0.426407 0.433684 10.50000 0.07563 0.04883 =
0.06095 -0.00948 0.02971 -0.01170
AFIX 23
H22C 2 0.163279 0.390453 0.410990 10.50000 -1.20000
H22D 2 0.167570 0.459207 0.406918 10.50000 -1.20000
AFIX 0
C23B 1 0.130826 0.434121 0.471307 10.50000 0.08594 0.10645 =
0.08885 -0.01296 0.04596 -0.01709
AFIX 23
H23C 2 0.128984 0.400771 0.497618 10.50000 -1.20000
H23D 2 0.133998 0.468875 0.495373 10.50000 -1.20000
AFIX 0
C24B 1 0.098111 0.439374 0.440923 10.50000 0.07873 0.15131 =
0.08866 0.00085 0.04665 0.00184
AFIX 33
H24D 2 0.078836 0.447952 0.468108 10.50000 -1.50000
H24E 2 0.092910 0.403219 0.420949 10.50000 -1.50000
H24F 2 0.100007 0.470576 0.412741 10.50000 -1.50000
AFIX 0

PART 0
C125 1 0.228953 0.350215 0.419863 11.00000 0.08278 0.04005 =
0.02981 -0.00704 0.00549 0.00272
AFIX 23
H12D 2 0.252423 0.341963 0.402126 11.00000 -1.20000
H12E 2 0.211479 0.354648 0.388215 11.00000 -1.20000
AFIX 0
C126 1 0.218219 0.299089 0.455329 11.00000 0.09916 0.03941 =
0.06183 -0.01100 0.02777 0.00526
AFIX 23
H12F 2 0.194398 0.305571 0.472579 11.00000 -1.20000
H12G 2 0.235602 0.292979 0.486828 11.00000 -1.20000
AFIX 0
C127 1 0.217252 0.245976 0.415577 11.00000 0.08639 0.03419 =
0.05916 -0.00614 -0.00223 0.01158
AFIX 23
H12H 2 0.241148 0.240040 0.398402 11.00000 -1.20000
H12I 2 0.200121 0.252831 0.383874 11.00000 -1.20000
AFIX 0
C128 1 0.206077 0.191066 0.449218 11.00000 0.21615 0.03433 =
0.08940 -0.00485 0.02644 -0.00288
AFIX 33
H12J 2 0.205051 0.158313 0.422733 11.00000 -1.50000
H12K 2 0.182534 0.197028 0.466592 11.00000 -1.50000
H12L 2 0.223601 0.183245 0.479533 11.00000 -1.50000
AFIX 0

MOLE 9
N17 3 0.088860 0.200259 0.277005 11.00000 0.03853 0.04509 =
0.05342 -0.00298 -0.00397 -0.00887
C129 1 0.050298 0.204849 0.256252 11.00000 0.04515 0.05164 =
0.04999 -0.01584 -0.00632 -0.00652
AFIX 23
H12M 2 0.047945 0.181022 0.221148 11.00000 -1.20000
H12N 2 0.034811 0.187417 0.286039 11.00000 -1.20000
AFIX 0
C130 1 0.035774 0.263616 0.242803 11.00000 0.05199 0.05553 =
0.10869 -0.01951 -0.01756 0.01245
AFIX 23
H13A 2 0.045914 0.277272 0.205909 11.00000 -1.20000
H13B 2 0.043076 0.290856 0.273354 11.00000 -1.20000
AFIX 0
C131 1 -0.005160 0.262517 0.238545 11.00000 0.06689 0.12909 =
0.06289 -0.01713 -0.00992 0.01418
AFIX 23
H13C 2 -0.015780 0.253890 0.276592 11.00000 -1.20000
H13D 2 -0.012934 0.232620 0.210927 11.00000 -1.20000
AFIX 0
C132 1 -0.017094 0.322661 0.217680 11.00000 0.07086 0.12907 =
0.11618 -0.04736 -0.03632 0.05310
AFIX 33
H13E 2 -0.043198 0.323970 0.215444 11.00000 -1.50000
H13F 2 -0.006958 0.330204 0.179538 11.00000 -1.50000
H13G 2 -0.008688 0.351922 0.244835 11.00000 -1.50000
AFIX 0
C133 1 0.094042 0.233383 0.332334 11.00000 0.03953 0.07087 =
0.05575 -0.02300 -0.00561 -0.00616
AFIX 23
H13H 2 0.087660 0.274088 0.325301 11.00000 -1.20000
H13I 2 0.119673 0.232226 0.342611 11.00000 -1.20000
AFIX 0
C134 1 0.072078 0.211376 0.384658 11.00000 0.07844 0.08349 =
0.06226 -0.01081 0.00810 0.00746
AFIX 23
H13J 2 0.046968 0.205396 0.372831 11.00000 -1.20000
H13K 2 0.081772 0.173938 0.397573 11.00000 -1.20000
AFIX 0
C135 1 0.073335 0.252584 0.432553 11.00000 0.09944 0.10481 =
0.05994 -0.01413 0.00070 0.01752
AFIX 23
H13L 2 0.060430 0.236060 0.465852 11.00000 -1.20000
H13M 2 0.060718 0.288139 0.420939 11.00000 -1.20000
AFIX 0
C136 1 0.111907 0.268460 0.451640 11.00000 0.11226 0.21174 =
0.12652 -0.07121 -0.00439 0.00124
AFIX 33
H13N 2 0.110860 0.295567 0.483888 11.00000 -1.50000
H13O 2 0.124618 0.286234 0.419356 11.00000 -1.50000
H13P 2 0.124531 0.233577 0.463694 11.00000 -1.50000
AFIX 0
C137 1 0.097485 0.136556 0.284516 11.00000 0.03903 0.04786 =
0.05145 -0.00982 -0.00930 -0.00719
AFIX 23
H13Q 2 0.092181 0.116782 0.247766 11.00000 -1.20000
H13R 2 0.081091 0.120667 0.313901 11.00000 -1.20000
AFIX 0
C138 1 0.135760 0.121226 0.302112 11.00000 0.04590 0.05980 =
0.08099 0.01311 0.00279 0.00090
AFIX 23
H13S 2 0.152114 0.127584 0.269258 11.00000 -1.20000
H13T 2 0.143496 0.146212 0.334273 11.00000 -1.20000
AFIX 0
C139 1 0.137214 0.059319 0.320385 11.00000 0.04300 0.07072 =
0.06593 0.01334 0.00166 0.00508
AFIX 23
H13U 2 0.124411 0.035980 0.291343 11.00000 -1.20000
H13V 2 0.162468 0.046814 0.320241 11.00000 -1.20000
AFIX 0
C140 1 0.121963 0.046653 0.377380 11.00000 0.07703 0.09073 =
0.07123 0.02787 -0.00145 0.00141
AFIX 33
H14A 2 0.123772 0.005323 0.385065 11.00000 -1.50000
H14B 2 0.096823 0.058250 0.378095 11.00000 -1.50000
H14C 2 0.135140 0.067953 0.406922 11.00000 -1.50000
AFIX 0
C141 1 0.115032 0.227196 0.233590 11.00000 0.04939 0.04008 =
0.04585 -0.00918 0.00428 -0.00464
AFIX 23
H14D 2 0.110913 0.269230 0.232538 11.00000 -1.20000
H14E 2 0.139679 0.220814 0.247544 11.00000 -1.20000
AFIX 0
C142 1 0.112135 0.204032 0.173150 11.00000 0.05116 0.04544 =
0.05102 -0.01477 -0.00464 0.00003
AFIX 23
H14F 2 0.091090 0.221023 0.153801 11.00000 -1.20000
H14G 2 0.108948 0.161791 0.174319 11.00000 -1.20000
AFIX 0
C143 1 0.146426 0.219052 0.138972 11.00000 0.06314 0.05102 =
0.05407 -0.01431 0.00052 -0.00020
AFIX 23
H14H 2 0.150403 0.261108 0.140469 11.00000 -1.20000
H14I 2 0.167157 0.200057 0.157306 11.00000 -1.20000
AFIX 0
C144 1 0.143964 0.200205 0.076874 11.00000 0.08642 0.05602 =
0.05478 -0.01591 -0.00566 -0.00465
AFIX 33
H14J 2 0.166299 0.209530 0.057015 11.00000 -1.50000
H14K 2 0.124117 0.220243 0.058106 11.00000 -1.50000
H14L 2 0.139879 0.158617 0.075220 11.00000 -1.50000
AFIX 0

MOLE 10

C145 1 -0.055383 -0.013594 0.488690 11.00000 0.07409 0.07315 =
0.08076 0.03703 -0.01203 -0.01969
AFIX 23
H14M 2 -0.057292 0.017383 0.459628 11.00000 -1.20000
H14N 2 -0.042118 -0.045678 0.470619 11.00000 -1.20000
AFIX 0
C146 1 -0.092114 -0.034265 0.501751 11.00000 0.07631 0.06710 =
0.06010 0.01408 -0.00181 -0.02000
AFIX 23
H14O 2 -0.106031 -0.003434 0.520709 11.00000 -1.20000
H14P 2 -0.091090 -0.067755 0.528002 11.00000 -1.20000
AFIX 0
C147 1 -0.110570 -0.052093 0.442558 11.00000 0.07817 0.07140 =
0.06121 0.00451 0.00667 -0.00495
AFIX 23
H14Q 2 -0.111941 -0.018000 0.417141 11.00000 -1.20000
H14R 2 -0.095675 -0.081370 0.423073 11.00000 -1.20000
AFIX 0
C148 1 -0.147059 -0.075583 0.451374 11.00000 0.07617 0.07721 =
0.06345 -0.00053 -0.00998 -0.00359
AFIX 33
H14S 2 -0.157415 -0.086018 0.414078 11.00000 -1.50000
H14T 2 -0.162042 -0.046439 0.469924 11.00000 -1.50000
H14U 2 -0.145776 -0.109780 0.475932 11.00000 -1.50000
AFIX 0
PART 1
N18A 3 -0.033391 0.008684 0.537789 10.25000 0.06834 0.08022 =
0.09888 0.02020 -0.01583 -0.01876
C49A 1 0.000888 0.039056 0.518740 10.50000 0.08079 0.08799 =
0.11456 0.02702 -0.00992 -0.03098
AFIX 23
H49C 2 0.010619 0.017987 0.485208 10.50000 -1.20000
H49D 2 -0.005597 0.078078 0.505306 10.50000 -1.20000
AFIX 0
C50A 1 0.030305 0.045027 0.562585 10.50000 0.07424 0.11222 =
0.12427 0.02685 -0.00822 -0.03182
AFIX 23
H50C 2 0.032936 0.008480 0.584017 10.50000 -1.20000
H50D 2 0.023986 0.075550 0.590482 10.50000 -1.20000
AFIX 0
C51A 1 0.066365 0.060385 0.532780 10.50000 0.07945 0.11480 =
0.14004 0.02031 -0.00254 -0.04099
AFIX 23
H51C 2 0.086063 0.057755 0.561053 10.50000 -1.20000
H51D 2 0.071210 0.032694 0.501376 10.50000 -1.20000
AFIX 0
C52A 1 0.064653 0.118088 0.509610 10.50000 0.22646 0.16174 =
0.17808 0.07966 -0.00424 -0.07403
AFIX 33
H52D 2 0.085265 0.124771 0.484524 10.50000 -1.50000
H52E 2 0.064922 0.145941 0.541257 10.50000 -1.50000
H52F 2 0.042613 0.122623 0.487360 10.50000 -1.50000
AFIX 0

PART 2
N18B 3 -0.033391 0.008684 0.537789 10.25000 0.06834 0.08022 =
0.09888 0.02020 -0.01583 -0.01876
C49B 1 0.001730 0.020001 0.505334 10.50000 0.08079 0.08799 =
0.11456 0.02702 -0.00992 -0.03098
AFIX 23
H49E 2 0.012236 -0.017346 0.493892 10.50000 -1.20000
H49F 2 -0.003682 0.041654 0.469703 10.50000 -1.20000
AFIX 0
C50B 1 0.028963 0.053132 0.539691 10.50000 0.07424 0.11222 =
0.12427 0.02685 -0.00822 -0.03182
AFIX 23
H50E 2 0.032533 0.034436 0.577535 10.50000 -1.20000
H50F 2 0.020274 0.092760 0.546457 10.50000 -1.20000
AFIX 0
C51B 1 0.065155 0.055068 0.506199 10.50000 0.07945 0.11480 =
0.14004 0.02031 -0.00254 -0.04099
AFIX 23
H51E 2 0.071620 0.015863 0.493282 10.50000 -1.20000
H51F 2 0.062630 0.079737 0.471714 10.50000 -1.20000
AFIX 0
C52B 1 0.092768 0.077442 0.542650 10.50000 0.04908 0.14922 =
0.08571 -0.01327 0.03046 0.00024
AFIX 33
H52G 2 0.114603 0.082908 0.520087 10.50000 -1.50000
H52H 2 0.097409 0.050288 0.574023 10.50000 -1.50000
H52I 2 0.085152 0.114411 0.558738 10.50000 -1.50000
AFIX 0

PART 3
N18C 3 -0.033391 0.008684 0.537789 10.25000 0.06834 0.08022 =
0.09888 0.02020 -0.01583 -0.01876
C53C 1 -0.050538 0.062193 0.561500 10.50000 0.07513 0.06979 =
0.10554 0.02113 -0.04048 -0.01845
AFIX 23
H53C 2 -0.034766 0.078750 0.591396 10.50000 -1.20000
H53D 2 -0.073352 0.051605 0.580196 10.50000 -1.20000
AFIX 0
C54C 1 -0.057889 0.108270 0.515476 10.50000 0.09798 0.07554 =
0.07204 0.00802 -0.03785 -0.02560
AFIX 23
H54C 2 -0.076086 0.094907 0.487632 10.50000 -1.20000
H54D 2 -0.035802 0.118292 0.494355 10.50000 -1.20000
AFIX 0
C55C 1 -0.071778 0.160267 0.550719 10.50000 0.08890 0.05640 =
0.10072 -0.00262 -0.05228 -0.02003
AFIX 23
H55C 2 -0.091654 0.147133 0.575522 10.50000 -1.20000
H55D 2 -0.052384 0.173869 0.576251 10.50000 -1.20000
AFIX 0
C56C 1 -0.084112 0.208233 0.516250 10.50000 0.15590 0.07145 =
0.09175 0.00402 -0.05920 -0.01947
AFIX 33
H56D 2 -0.094682 0.237460 0.541401 10.50000 -1.50000
H56E 2 -0.102080 0.194747 0.488734 10.50000 -1.50000
H56F 2 -0.063917 0.224934 0.495303 10.50000 -1.50000
AFIX 0

PART 4
N18D 3 -0.033391 0.008684 0.537789 10.25000 0.06834 0.08022 =
0.09888 0.02020 -0.01583 -0.01876
C53D 1 -0.053227 0.052596 0.575786 10.50000 0.07513 0.06979 =
0.10554 0.02113 -0.04048 -0.01845
AFIX 23
H53E 2 -0.076259 0.035361 0.587542 10.50000 -1.20000
H53F 2 -0.039011 0.058616 0.611190 10.50000 -1.20000
AFIX 0
C54D 1 -0.060850 0.111131 0.549339 10.50000 0.09798 0.07554 =
0.07204 0.00802 -0.03785 -0.02560
AFIX 23
H54E 2 -0.068516 0.105704 0.508927 10.50000 -1.20000
H54F 2 -0.038522 0.133885 0.548935 10.50000 -1.20000
AFIX 0
C55D 1 -0.089513 0.145004 0.581324 10.50000 0.08890 0.05640 =
0.10072 -0.00262 -0.05228 -0.02003
AFIX 23
H55E 2 -0.111761 0.122054 0.580685 10.50000 -1.20000
H55F 2 -0.082031 0.148375 0.622049 10.50000 -1.20000
AFIX 0
C56D 1 -0.097882 0.202090 0.560574 10.50000 0.15590 0.07145 =
0.09175 0.00402 -0.05920 -0.01947
AFIX 33
H56G 2 -0.107598 0.225170 0.592192 10.50000 -1.50000
H56H 2 -0.115572 0.199435 0.529622 10.50000 -1.50000
H56I 2 -0.076144 0.220329 0.545853 10.50000 -1.50000
AFIX 0

PART 0
C157 1 -0.029535 -0.038079 0.582029 11.00000 0.05389 0.07792 =
0.07424 0.00779 -0.00620 -0.00889
AFIX 23
H15A 2 -0.053748 -0.050975 0.593166 11.00000 -1.20000
H15B 2 -0.018314 -0.021174 0.616694 11.00000 -1.20000
AFIX 0
C158 1 -0.008050 -0.090801 0.564780 11.00000 0.05804 0.08429 =
0.05672 0.00933 0.02304 -0.00836
AFIX 23
H15C 2 -0.014806 -0.102429 0.525266 11.00000 -1.20000
H15D 2 0.017650 -0.080933 0.564576 11.00000 -1.20000
AFIX 0
C159 1 -0.014161 -0.140265 0.605001 11.00000 0.07250 0.08989 =
0.03899 0.00786 0.01668 0.00373
AFIX 23
H15E 2 -0.039379 -0.152553 0.601812 11.00000 -1.20000
H15F 2 -0.010238 -0.126885 0.644952 11.00000 -1.20000
AFIX 0
C160 1 0.009384 -0.191250 0.594031 11.00000 0.13828 0.07632 =
0.06479 0.01468 0.02334 0.00948
AFIX 33
H16A 2 0.004297 -0.221230 0.622512 11.00000 -1.50000
H16B 2 0.034451 -0.179628 0.597112 11.00000 -1.50000
H16C 2 0.004790 -0.206206 0.555302 11.00000 -1.50000
AFIX 0

MOLE 11
P1 5 0.055011 -0.051525 0.252817 11.00000 0.03799 0.06365 =
0.09412 0.02560 0.00679 0.00303
O11 4 0.056033 0.013275 0.234297 11.00000 0.05002 0.06335 =
0.07094 0.02370 0.00785 -0.00096
H011 2 0.038607 0.033120 0.245694 11.00000 -1.20000
O12 4 0.047310 -0.057363 0.316019 11.00000 0.05791 0.07341 =
0.09321 0.03484 0.01492 0.01725
O13 4 0.024039 -0.079078 0.218257 11.00000 0.05045 0.08214 =
0.13743 0.00310 -0.00080 -0.01265
H013 2 0.003892 -0.063877 0.222396 11.00000 -1.20000
O14 4 0.089579 -0.079423 0.234106 11.00000 0.04981 0.08020 =
0.09095 0.01034 0.00930 0.01139

MOLE 12
P2 5 -0.001019 0.063851 0.343855 11.00000 0.03249 0.05491 =
0.12213 0.00659 -0.00666 -0.00508
O21 4 0.010869 0.076160 0.283308 11.00000 0.03856 0.06041 =
0.16081 0.05154 0.02376 0.00551
O22 4 -0.007076 0.119055 0.379756 11.00000 0.03940 0.08070 =
0.22214 -0.04399 -0.02610 -0.00662
H022 2 -0.026290 0.137498 0.373490 11.00000 -1.20000
O23 4 0.030137 0.031679 0.376572 11.00000 0.04322 0.11546 =
0.12633 -0.02347 -0.02582 0.02205
H023 2 0.031584 -0.003590 0.365790 11.00000 -1.20000
O24 4 -0.034389 0.026394 0.348277 11.00000 0.03596 0.03647 =
0.07508 0.00700 -0.00250 0.00070

MOLE 13
P3 5 -0.372039 0.040125 0.283095 11.00000 0.06820 0.07293 =
0.10515 0.00071 -0.00565 0.00798
O31 4 -0.330484 0.011810 0.298200 11.00000 0.07985 0.10778 =
0.05781 -0.00188 0.01026 -0.03986
H031 2 -0.317318 0.043225 0.292590 11.00000 -1.20000
O32 4 -0.397010 -0.004957 0.290891 11.00000 0.04175 0.08482 =
0.13573 -0.00801 -0.00513 -0.00245
O33 4 -0.371636 0.059913 0.215421 11.00000 0.13864 0.05359 =
0.09153 -0.00746 -0.04930 -0.01545
H033 2 -0.357551 0.091290 0.214534 11.00000 -1.20000
O34 4 -0.381239 0.095703 0.316534 11.00000 0.13815 0.11216 =
0.15628 -0.07013 0.08849 -0.06202

MOLE 14
P4 5 -0.309813 0.158730 0.259883 11.00000 0.04338 0.04053 =
0.03924 0.00717 0.00029 0.00720
O41 4 -0.288045 0.105761 0.278346 11.00000 0.03626 0.03763 =
0.04327 0.00409 0.00235 0.00360
O42 4 -0.331324 0.147948 0.206089 11.00000 0.06567 0.05985 =
0.04486 0.00631 -0.00791 0.01299
O43 4 -0.335486 0.176748 0.309615 11.00000 0.04419 0.04749 =
0.04461 0.00275 -0.00137 0.00835
H043 2 -0.350582 0.152124 0.318953 11.00000 -1.20000
O44 4 -0.285410 0.212109 0.253639 11.00000 0.04478 0.03339 =
0.08603 0.01827 0.01403 0.00740

H044 2 -0.263579 0.206141 0.255848 11.00000 -1.20000
MOLE 15
P5 5 -0.197957 0.149080 0.280563 11.00000 0.03894 0.04512 =
0.05245 0.00557 -0.00308 -0.00292
O51 4 -0.220884 0.091831 0.279489 11.00000 0.04530 0.05059 =
0.04587 -0.00130 0.00496 -0.00709
H051 2 -0.243235 0.099910 0.278576 11.00000 -1.20000
O52 4 -0.161820 0.134509 0.253687 11.00000 0.04205 0.09181 =
0.06339 -0.02293 0.00958 -0.00974
O53 4 -0.193021 0.165505 0.344466 11.00000 0.05204 0.07956 =
0.04847 -0.01450 -0.00078 -0.00181
H053 2 -0.175751 0.150169 0.361510 11.00000 -1.20000
O54 4 -0.218123 0.194959 0.248936 11.00000 0.05843 0.05264 =
0.07567 0.01330 -0.01400 -0.00655

MOLE 16
P6 5 -0.099587 0.133759 0.361891 11.00000 0.05171 0.06021 =
0.11641 -0.01874 -0.02891 0.01964
O61 4 -0.097207 0.067234 0.361610 11.00000 0.05039 0.05479 =
0.09988 0.02050 -0.00455 0.00113
H061 2 -0.113066 0.049452 0.343679 11.00000 -1.20000
O62 4 -0.133425 0.150912 0.391961 11.00000 0.07186 0.11844 =
0.09452 -0.03751 -0.02781 0.04966
O63 4 -0.101794 0.153128 0.299091 11.00000 0.04993 0.06512 =
0.13426 0.02681 -0.00725 0.01433
H063 2 -0.113813 0.131850 0.276319 11.00000 -1.20000
O64 4 -0.066985 0.158819 0.386613 11.00000 0.06610 0.09027 =
0.27362 -0.08014 -0.08857 0.03535

MOLE 17
P7 5 -0.587574 -0.014305 0.312735 11.00000 0.05749 0.06097 =
0.07275 -0.01714 -0.01098 0.00147
O71 4 -0.622274 0.014960 0.309920 11.00000 0.05856 0.09004 =
0.14836 0.01821 0.00374 0.00621
O72 4 -0.576060 -0.019992 0.378344 11.00000 0.06963 0.10997 =
0.08578 -0.01704 0.00261 -0.00743
H072 2 -0.549686 -0.013120 0.377899 11.00000 -1.20000
O73 4 -0.559533 0.028259 0.282834 11.00000 0.06714 0.07778 =
0.09961 -0.00363 -0.00114 0.00663
H073 2 -0.539481 0.028429 0.299374 11.00000 -1.20000
O74 4 -0.585455 -0.076736 0.293887 11.00000 0.06885 0.08186 =
0.16550 -0.07930 0.05434 -0.03170

MOLE 18
P8 5 -0.483023 -0.015496 0.363128 11.00000 0.06811 0.10147 =
0.06109 0.01426 -0.00111 -0.00287
O81 4 -0.479751 0.037536 0.405361 11.00000 0.21493 0.08993 =
0.05001 -0.00029 0.04563 -0.03382
H081 2 -0.454951 0.054323 0.396248 11.00000 -1.20000
O82 4 -0.509593 -0.054892 0.389898 11.00000 0.08356 0.14259 =
0.08758 0.02673 -0.02387 -0.04144
O83 4 -0.446483 -0.045853 0.359767 11.00000 0.07721 0.10047 =
0.12834 0.03526 -0.00163 -0.00151
H083 2 -0.429139 -0.024968 0.346507 11.00000 -1.20000
O84 4 -0.492503 0.008580 0.303770 11.00000 0.06623 0.12405 =
0.07925 0.02001 -0.00094 0.01875

MOLE 19
O1W 4 -0.138023 0.030366 0.212817 11.00000 0.27088 0.10944 =
0.20806 0.03660 0.08252 0.04013
MOLE 20
O2W 4 -0.071593 0.030919 0.171786 11.00000 0.17982 0.22920 =
0.13433 -0.00332 -0.01997 0.13076
MOLE 21
O3W 4 -0.044240 0.125323 0.218808 11.00000 0.08160 0.17916 =
0.17679 0.12354 0.02597 0.02386
MOLE 22
O4W 4 -0.041021 -0.043831 0.247368 11.00000 0.04365 0.12544 =
0.16111 -0.02915 -0.00147 -0.01698
MOLE 23
O5W 4 -0.017603 -0.091678 0.376577 11.00000 0.06728 0.06421 =
0.09359 0.02362 0.02133 0.01395
MOLE 24
O6W 4 -0.449460 0.120615 0.342811 11.00000 0.11549 0.06144 =
0.09746 0.01679 0.02281 0.00158
MOLE 25
O7W 4 0.105891 0.055701 0.152960 11.00000 0.05443 0.04965 =
0.06214 0.02176 0.00512 0.00892
MOLE 26
O8W 4 0.096510 -0.192105 0.191495 11.00000 0.16838 0.16600 =
0.12972 0.03076 0.01587 0.01617
MOLE 27
O9W 4 -0.164002 0.011872 0.329992 11.00000 0.18190 0.16507 =
0.18904 0.05717 -0.04165 -0.01135
MOLE 28
O10W 4 -0.627562 0.035151 0.454408 11.00000 0.08690 0.09240 =
0.04512 -0.01191 0.00224 -0.01100
MOLE 29
O11W 4 -0.535195 -0.145521 0.316135 11.00000 0.21026 0.06124 =
0.17413 -0.00385 -0.08444 0.01969
MOLE 30
O12W 4 -0.451702 0.079719 0.236517 11.00000 0.23849

HKLF 4

REM 2011JH0003 in Pna2(1)
REM R1 = 0.1207 for 19879 Fo > 4sig(Fo) and 0.1476 for all 27211 data
REM 2222 parameters refined using 3624 restraints

END

WGHT 0.2000 0.0000
REM Highest difference peak 2.247, deepest hole -0.789, 1-sigma level 0.097
Q1 1 -0.4008 0.0659 0.2559 11.00000 0.05 2.25
Q2 1 -0.4782 -0.0537 0.2769 11.00000 0.05 2.15
Q3 1 0.5012 0.1014 0.7375 11.00000 0.05 1.46
Q4 1 0.0645 -0.4394 0.2121 11.00000 0.05 1.10
Q5 1 0.4528 0.0310 0.7129 11.00000 0.05 1.05
Q6 1 0.4858 0.1295 0.7158 11.00000 0.05 1.03
Q7 1 -0.4008 0.1225 0.2902 11.00000 0.05 0.99
Q8 1 0.0430 0.2188 0.4866 11.00000 0.05 0.97
Q9 1 -0.4371 -0.0665 0.2780 11.00000 0.05 0.79
Q10 1 -0.4876 0.0022 0.2493 11.00000 0.05 0.73
Q11 1 -0.5539 -0.1023 0.3705 11.00000 0.05 0.70
Q12 1 0.0161 -0.2027 0.1759 11.00000 0.05 0.70
Q13 1 -0.5646 -0.0954 0.2661 11.00000 0.05 0.67
Q14 1 -0.4883 -0.0632 0.3392 11.00000 0.05 0.62
Q15 1 -0.6114 -0.1213 0.3232 11.00000 0.05 0.55

;


data_2011jh0050
_database_code_depnum_ccdc_archive 'CCDC 889034'
#TrackingRef 'Combined_0003_0050_0060_0070_mel.cif'


_audit_creation_method           SHELXL-97


_chemical_compound_source        'Jenny Hiscock'
_database_code_CSD               11JH0050
_database_code_depnum_ccdc_archive ?

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H202 N18 O12'
_chemical_formula_weight         2353.22

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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                   8.515(5)
_cell_length_b                   19.245(10)
_cell_length_c                   21.792(12)
_cell_angle_alpha                72.207(19)
_cell_angle_beta                 83.15(3)
_cell_angle_gamma                80.58(2)
_cell_volume                     3345(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9245
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      31.2

_exptl_crystal_description       Fragment
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9948
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29134
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11728
_reflns_number_gt                9835
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'

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

ADDSYM Detects Additional (Pseudo) Symm. Elem (I) This is broken by the
distribution of the anions
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.1071P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11728
_refine_ls_number_parameters     1565
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9353(6) 0.9138(3) 0.0469(2) 0.0382(12) Uani 1 1 d . . .
O2 O 1.0278(6) 0.6920(3) -0.1663(2) 0.0420(13) Uani 1 1 d . . .
N1 N 0.8189(6) 1.0321(3) 0.1031(3) 0.0310(13) Uani 1 1 d . . .
N2 N 0.8884(6) 1.1397(3) 0.0358(3) 0.0281(13) Uani 1 1 d . . .
H2 H 0.9333 1.1701 0.0020 0.034 Uiso 1 1 calc R . .
N3 N 0.9776(6) 1.0350(3) 0.0026(3) 0.0271(13) Uani 1 1 d . . .
H3 H 1.0324 1.0637 -0.0291 0.033 Uiso 1 1 calc R . .
N4 N 1.0676(6) 0.8776(3) -0.0611(3) 0.0253(12) Uani 1 1 d . . .
H4 H 1.0485 0.8394 -0.0280 0.030 Uiso 1 1 calc R . .
N5 N 1.1365(7) 0.7437(3) -0.1016(3) 0.0320(14) Uani 1 1 d . . .
H5 H 1.1653 0.7360 -0.0624 0.038 Uiso 1 1 calc R . .
N6 N 1.0985(7) 0.6229(3) -0.0648(3) 0.0353(15) Uani 1 1 d . . .
H6 H 1.1412 0.6246 -0.0305 0.042 Uiso 1 1 calc R . .
N7 N 1.0552(7) 0.5078(3) 0.0584(3) 0.0370(15) Uani 1 1 d . . .
H7 H 1.0849 0.5456 0.0665 0.044 Uiso 1 1 calc R . .
C1 C 0.7536(8) 1.0899(4) 0.1284(3) 0.0322(16) Uani 1 1 d . . .
C2 C 0.6587(9) 1.0889(5) 0.1853(4) 0.046(2) Uani 1 1 d . . .
H2A H 0.6291 1.0441 0.2139 0.055 Uiso 1 1 calc R . .
C3 C 0.6099(10) 1.1536(4) 0.1989(4) 0.048(2) Uani 1 1 d . . .
H3A H 0.5450 1.1536 0.2375 0.058 Uiso 1 1 calc R . .
C4 C 0.6523(8) 1.2204(4) 0.1578(3) 0.0352(17) Uani 1 1 d . . .
H4A H 0.6152 1.2646 0.1690 0.042 Uiso 1 1 calc R . .
C5 C 0.7463(8) 1.2237(4) 0.1016(3) 0.0296(15) Uani 1 1 d . . .
H5A H 0.7759 1.2688 0.0735 0.036 Uiso 1 1 calc R . .
C6 C 0.7954(8) 1.1574(4) 0.0880(3) 0.0309(16) Uani 1 1 d . . .
C7 C 0.8945(8) 1.0658(4) 0.0484(3) 0.0300(16) Uani 1 1 d . . .
C8 C 0.9823(8) 0.9629(4) 0.0021(3) 0.0280(15) Uani 1 1 d . . .
C9 C 1.0504(7) 0.9494(4) -0.0593(3) 0.0225(14) Uani 1 1 d U . .
C10 C 1.0877(8) 0.9927(4) -0.1198(3) 0.0307(16) Uani 1 1 d U . .
H10A H 1.0842 1.0447 -0.1321 0.037 Uiso 1 1 calc R . .
C11 C 1.1326(7) 0.9478(4) -0.1611(3) 0.0319(16) Uani 1 1 d . . .
C12 C 1.1196(7) 0.8745(4) -0.1230(3) 0.0262(15) Uani 1 1 d . . .
C13 C 1.1760(8) 0.9578(4) -0.2285(3) 0.0364(18) Uani 1 1 d . . .
H13G H 1.1840 1.0058 -0.2571 0.044 Uiso 1 1 calc R . .
C14 C 1.2056(8) 0.8985(4) -0.2510(3) 0.0409(19) Uani 1 1 d . . .
H14C H 1.2373 0.9059 -0.2956 0.049 Uiso 1 1 calc R . .
C15 C 1.1916(8) 0.8250(4) -0.2110(3) 0.0330(17) Uani 1 1 d . . .
H15 H 1.2133 0.7849 -0.2290 0.040 Uiso 1 1 calc R . .
C16 C 1.1463(7) 0.8132(4) -0.1463(3) 0.0297(16) Uani 1 1 d . . .
C17 C 1.0844(8) 0.6868(4) -0.1158(3) 0.0344(17) Uani 1 1 d . . .
C18 C 1.0511(8) 0.5555(4) -0.0625(3) 0.0369(18) Uani 1 1 d . . .
C19 C 1.0205(9) 0.5350(4) -0.1156(4) 0.0424(19) Uani 1 1 d . . .
H19 H 1.0302 0.5684 -0.1577 0.051 Uiso 1 1 calc R . .
C20 C 0.9761(10) 0.4662(5) -0.1075(4) 0.047(2) Uani 1 1 d . . .
H20 H 0.9601 0.4537 -0.1450 0.056 Uiso 1 1 calc R . .
C21 C 0.9542(8) 0.4156(4) -0.0486(5) 0.048(2) Uani 1 1 d . . .
H21 H 0.9206 0.3698 -0.0452 0.057 Uiso 1 1 calc R . .
C22 C 0.9834(8) 0.4335(4) 0.0078(4) 0.0344(17) Uani 1 1 d . . .
C23 C 1.0311(8) 0.5029(4) -0.0018(4) 0.0345(18) Uani 1 1 d . . .
C24 C 0.9805(9) 0.3963(5) 0.0747(4) 0.050(2) Uani 1 1 d . . .
H24 H 0.9532 0.3483 0.0956 0.059 Uiso 1 1 calc R . .
O3 O 0.4279(6) 0.4130(3) 0.5497(2) 0.0334(12) Uani 1 1 d . . .
O4 O 0.5080(5) 0.1830(2) 0.3367(2) 0.0302(11) Uani 1 1 d . . .
N8 N 0.3132(7) 0.5339(3) 0.6025(3) 0.0323(13) Uani 1 1 d . . .
N9 N 0.3807(6) 0.6398(3) 0.5337(3) 0.0244(12) Uani 1 1 d . . .
H9 H 0.4245 0.6699 0.4994 0.029 Uiso 1 1 calc R . .
N10 N 0.4740(6) 0.5333(3) 0.5029(2) 0.0233(12) Uani 1 1 d . . .
H10 H 0.5308 0.5610 0.4712 0.028 Uiso 1 1 calc R . .
N11 N 0.5487(6) 0.3721(3) 0.4427(2) 0.0217(12) Uani 1 1 d . . .
H11 H 0.5236 0.3357 0.4765 0.026 Uiso 1 1 calc R . .
N12 N 0.6021(6) 0.2360(3) 0.4027(2) 0.0242(12) Uani 1 1 d . . .
H12 H 0.6190 0.2295 0.4433 0.029 Uiso 1 1 calc R . .
N13 N 0.5722(6) 0.1147(3) 0.4388(2) 0.0249(12) Uani 1 1 d U . .
H13 H 0.6149 0.1170 0.4729 0.030 Uiso 1 1 calc R . .
N14 N 0.5496(6) -0.0024(3) 0.5616(3) 0.0305(13) Uani 1 1 d . . .
H14 H 0.5826 0.0353 0.5687 0.037 Uiso 1 1 calc R . .
C25 C 1.0243(9) 0.4430(4) 0.1029(4) 0.047(2) Uani 1 1 d . . .
H25 H 1.0326 0.4321 0.1481 0.056 Uiso 1 1 calc R . .
C26 C 0.2486(8) 0.5919(4) 0.6265(3) 0.0298(16) Uani 1 1 d . . .
C27 C 0.1552(9) 0.5928(4) 0.6833(3) 0.0398(19) Uani 1 1 d . . .
H27 H 0.1273 0.5482 0.7130 0.048 Uiso 1 1 calc R . .
C28 C 0.1035(9) 0.6592(4) 0.6963(3) 0.0401(19) Uani 1 1 d . . .
H28 H 0.0387 0.6600 0.7348 0.048 Uiso 1 1 calc R . .
C29 C 0.1456(9) 0.7250(4) 0.6535(3) 0.0366(18) Uani 1 1 d . . .
H29 H 0.1101 0.7701 0.6634 0.044 Uiso 1 1 calc R . .
C30 C 0.2386(8) 0.7252(4) 0.5968(3) 0.0307(16) Uani 1 1 d . . .
H30 H 0.2673 0.7698 0.5674 0.037 Uiso 1 1 calc R . .
C31 C 0.2881(7) 0.6586(3) 0.5844(3) 0.0198(13) Uani 1 1 d . . .
C32 C 0.3902(7) 0.5656(4) 0.5477(3) 0.0245(14) Uani 1 1 d . . .
C33 C 0.4764(7) 0.4607(4) 0.5034(3) 0.0291(16) Uani 1 1 d . . .
C34 C 0.5415(7) 0.4454(4) 0.4411(3) 0.0245(14) Uani 1 1 d . . .
C35 C 0.5898(7) 0.4858(4) 0.3817(3) 0.0303(15) Uani 1 1 d . . .
H35 H 0.5965 0.5371 0.3684 0.036 Uiso 1 1 calc R . .
C36 C 0.6288(7) 0.4376(4) 0.3426(3) 0.0233(14) Uani 1 1 d . . .
C37 C 0.6016(7) 0.3671(4) 0.3825(3) 0.0229(14) Uani 1 1 d . . .
C38 C 0.6799(8) 0.4474(4) 0.2771(3) 0.0327(16) Uani 1 1 d . . .
H38 H 0.6996 0.4945 0.2495 0.039 Uiso 1 1 calc R . .
C39 C 0.7006(8) 0.3873(4) 0.2541(3) 0.0320(16) Uani 1 1 d . . .
H39 H 0.7355 0.3934 0.2099 0.038 Uiso 1 1 calc R . .
C40 C 0.6716(8) 0.3162(4) 0.2942(3) 0.0321(16) Uani 1 1 d . . .
H40 H 0.6854 0.2762 0.2762 0.038 Uiso 1 1 calc R . .
C41 C 0.6236(7) 0.3045(4) 0.3591(3) 0.0259(15) Uani 1 1 d . . .
C42 C 0.5573(7) 0.1782(4) 0.3883(3) 0.0259(15) Uani 1 1 d U . .
C43 C 0.5276(7) 0.0471(4) 0.4425(3) 0.0261(15) Uani 1 1 d . . .
C44 C 0.4896(7) 0.0257(4) 0.3900(3) 0.0290(15) Uani 1 1 d . . .
H44 H 0.4930 0.0597 0.3480 0.035 Uiso 1 1 calc R . .
C45 C 0.4477(8) -0.0431(4) 0.3980(3) 0.0361(18) Uani 1 1 d . . .
H45 H 0.4261 -0.0553 0.3610 0.043 Uiso 1 1 calc R . .
C46 C 0.4362(8) -0.0939(4) 0.4570(4) 0.0360(17) Uani 1 1 d . . .
H46 H 0.4065 -0.1406 0.4610 0.043 Uiso 1 1 calc R . .
C47 C 0.4688(7) -0.0765(4) 0.5117(4) 0.0301(16) Uani 1 1 d . . .
C48 C 0.5166(7) -0.0068(4) 0.5022(3) 0.0294(16) Uani 1 1 d . . .
C49 C 0.4731(8) -0.1125(4) 0.5794(4) 0.0363(17) Uani 1 1 d . . .
H49 H 0.4463 -0.1603 0.6012 0.044 Uiso 1 1 calc R . .
C50 C 0.5218(8) -0.0669(4) 0.6070(4) 0.0361(17) Uani 1 1 d . . .
H50 H 0.5350 -0.0779 0.6518 0.043 Uiso 1 1 calc R . .
O5 O 0.1755(7) 0.7424(3) 0.0236(2) 0.0471(14) Uani 1 1 d . . .
O6 O 0.2315(6) 0.6191(3) 0.0500(2) 0.0366(12) Uani 1 1 d . . .
C51 C 0.2173(8) 0.6792(4) 0.0634(3) 0.0349(17) Uani 1 1 d . . .
C52 C 0.2584(7) 0.6778(4) 0.1282(3) 0.0267(15) Uani 1 1 d . . .
C53 C 0.2452(10) 0.7446(4) 0.1442(4) 0.046(2) Uani 1 1 d . . .
H53 H 0.2026 0.7898 0.1153 0.056 Uiso 1 1 calc R . .
C54 C 0.2963(11) 0.7424(5) 0.2036(4) 0.054(3) Uani 1 1 d . . .
H54 H 0.2915 0.7869 0.2146 0.065 Uiso 1 1 calc R . .
C55 C 0.3533(10) 0.6763(6) 0.2462(4) 0.054(2) Uani 1 1 d . . .
H55 H 0.3869 0.6755 0.2865 0.065 Uiso 1 1 calc R . .
C56 C 0.3618(9) 0.6121(5) 0.2310(4) 0.048(2) Uani 1 1 d . . .
H56 H 0.3995 0.5666 0.2609 0.058 Uiso 1 1 calc R . .
C57 C 0.3160(8) 0.6134(4) 0.1728(3) 0.0349(17) Uani 1 1 d . . .
H57 H 0.3241 0.5683 0.1625 0.042 Uiso 1 1 calc R . .
O7 O 0.4624(5) 0.7393(3) 0.4173(2) 0.0318(11) Uani 1 1 d . . .
O8 O 0.6176(6) 0.6399(3) 0.4032(2) 0.0391(12) Uani 1 1 d . . .
C58 C 0.5622(7) 0.7078(4) 0.3841(3) 0.0252(15) Uani 1 1 d . . .
C59 C 0.6217(8) 0.7515(4) 0.3184(3) 0.0282(15) Uani 1 1 d . . .
C60 C 0.7461(8) 0.7219(4) 0.2828(3) 0.0337(17) Uani 1 1 d . . .
H60 H 0.7928 0.6721 0.2992 0.040 Uiso 1 1 calc R . .
C61 C 0.8021(9) 0.7651(5) 0.2232(4) 0.044(2) Uani 1 1 d . . .
H61 H 0.8895 0.7449 0.1997 0.053 Uiso 1 1 calc R . .
C62 C 0.7322(9) 0.8373(5) 0.1972(3) 0.044(2) Uani 1 1 d . . .
H62 H 0.7711 0.8664 0.1563 0.053 Uiso 1 1 calc R . .
C63 C 0.6059(9) 0.8660(5) 0.2317(4) 0.046(2) Uani 1 1 d . . .
H63 H 0.5552 0.9148 0.2141 0.055 Uiso 1 1 calc R . .
C64 C 0.5520(8) 0.8238(4) 0.2924(3) 0.0379(18) Uani 1 1 d . . .
H64 H 0.4666 0.8446 0.3163 0.045 Uiso 1 1 calc R . .
O9 O 0.5893(7) 0.2334(3) 0.5304(2) 0.0491(15) Uani 1 1 d . . .
O10 O 0.7031(5) 0.1165(2) 0.5557(2) 0.0317(11) Uani 1 1 d . . .
C65 C 0.6677(8) 0.1780(4) 0.5668(3) 0.0284(15) Uani 1 1 d . . .
C66 C 0.7228(7) 0.1861(4) 0.6281(3) 0.0259(15) Uani 1 1 d . . .
C67 C 0.8034(9) 0.1273(5) 0.6706(3) 0.0378(18) Uani 1 1 d . . .
H67 H 0.8185 0.0799 0.6643 0.045 Uiso 1 1 calc R . .
C68 C 0.8633(9) 0.1379(6) 0.7234(4) 0.055(2) Uani 1 1 d . . .
H68 H 0.9157 0.0972 0.7544 0.065 Uiso 1 1 calc R . .
C69 C 0.8461(10) 0.2082(6) 0.7306(4) 0.055(3) Uani 1 1 d . . .
H69 H 0.8904 0.2157 0.7657 0.066 Uiso 1 1 calc R . .
C70 C 0.7667(11) 0.2660(6) 0.6878(4) 0.056(3) Uani 1 1 d . . .
H70 H 0.7551 0.3139 0.6931 0.068 Uiso 1 1 calc R . .
C71 C 0.7026(8) 0.2554(4) 0.6366(3) 0.0347(17) Uani 1 1 d . . .
H71 H 0.6446 0.2957 0.6071 0.042 Uiso 1 1 calc R . .
O11 O -0.0275(5) 0.2411(3) 0.9240(2) 0.0341(12) Uani 1 1 d . . .
O12 O 0.1253(6) 0.1418(3) 0.9059(3) 0.0463(14) Uani 1 1 d . . .
C72 C 0.0700(8) 0.2100(4) 0.8897(3) 0.0300(16) Uani 1 1 d . . .
C73 C 0.1262(7) 0.2560(4) 0.8228(3) 0.0283(16) Uani 1 1 d . . .
C74 C 0.2477(8) 0.2289(4) 0.7859(3) 0.0368(18) Uani 1 1 d . . .
H74 H 0.2965 0.1794 0.8015 0.044 Uiso 1 1 calc R . .
C75 C 0.3004(9) 0.2720(5) 0.7267(4) 0.046(2) Uani 1 1 d . . .
H75 H 0.3863 0.2521 0.7024 0.055 Uiso 1 1 calc R . .
C76 C 0.2307(10) 0.3439(5) 0.7019(4) 0.055(2) Uani 1 1 d . . .
H76 H 0.2683 0.3738 0.6611 0.066 Uiso 1 1 calc R . .
C77 C 0.1043(9) 0.3713(5) 0.7381(4) 0.047(2) Uani 1 1 d . . .
H77 H 0.0508 0.4198 0.7214 0.056 Uiso 1 1 calc R . .
C78 C 0.0566(8) 0.3282(4) 0.7982(3) 0.0351(17) Uani 1 1 d . . .
H78 H -0.0263 0.3483 0.8235 0.042 Uiso 1 1 calc R . .
N15 N 0.9616(6) 0.8167(3) 0.4244(3) 0.0308(13) Uani 1 1 d . . .
C79 C 0.9242(8) 0.8583(4) 0.3553(3) 0.0335(16) Uani 1 1 d . . .
H79A H 0.8394 0.9000 0.3560 0.040 Uiso 1 1 calc R . .
H79B H 0.8811 0.8250 0.3367 0.040 Uiso 1 1 calc R . .
C80 C 1.0657(8) 0.8884(4) 0.3108(3) 0.0363(17) Uani 1 1 d . . .
H80A H 1.1120 0.9208 0.3294 0.044 Uiso 1 1 calc R . .
H80B H 1.1492 0.8470 0.3077 0.044 Uiso 1 1 calc R . .
C81 C 1.0153(9) 0.9316(5) 0.2437(4) 0.050(2) Uani 1 1 d . . .
H81A H 0.9300 0.9722 0.2469 0.060 Uiso 1 1 calc R . .
H81B H 0.9714 0.8988 0.2248 0.060 Uiso 1 1 calc R . .
C82 C 1.1557(9) 0.9635(5) 0.1992(4) 0.048(2) Uani 1 1 d . . .
H82A H 1.1984 0.9965 0.2175 0.072 Uiso 1 1 calc R . .
H82B H 1.1190 0.9911 0.1565 0.072 Uiso 1 1 calc R . .
H82C H 1.2394 0.9233 0.1952 0.072 Uiso 1 1 calc R . .
C83 C 1.0280(8) 0.8655(4) 0.4562(4) 0.0328(16) Uani 1 1 d . . .
H83A H 1.0488 0.8366 0.5012 0.039 Uiso 1 1 calc R . .
H83B H 1.1317 0.8779 0.4331 0.039 Uiso 1 1 calc R . .
C84 C 0.9230(8) 0.9357(4) 0.4573(4) 0.0419(19) Uani 1 1 d . . .
H84A H 0.8176 0.9241 0.4791 0.050 Uiso 1 1 calc R . .
H84B H 0.9065 0.9665 0.4124 0.050 Uiso 1 1 calc R . .
C85 C 0.9963(9) 0.9792(4) 0.4928(3) 0.0389(18) Uani 1 1 d . . .
H85A H 1.1050 0.9872 0.4728 0.047 Uiso 1 1 calc R . .
H85B H 0.9315 1.0281 0.4867 0.047 Uiso 1 1 calc R . .
C86 C 1.0062(10) 0.9418(5) 0.5642(4) 0.046(2) Uani 1 1 d . . .
H86A H 0.9011 0.9287 0.5837 0.069 Uiso 1 1 calc R . .
H86B H 1.0400 0.9752 0.5846 0.069 Uiso 1 1 calc R . .
H86C H 1.0838 0.8970 0.5708 0.069 Uiso 1 1 calc R . .
C87 C 0.8081(8) 0.7926(4) 0.4622(3) 0.0363(17) Uani 1 1 d . . .
H87A H 0.7243 0.8359 0.4544 0.044 Uiso 1 1 calc R . .
H87B H 0.7740 0.7561 0.4446 0.044 Uiso 1 1 calc R . .
C88 C 0.8171(8) 0.7591(4) 0.5345(4) 0.0410(19) Uani 1 1 d . . .
H88A H 0.8119 0.7987 0.5552 0.049 Uiso 1 1 calc R . .
H88B H 0.9200 0.7268 0.5435 0.049 Uiso 1 1 calc R . .
C89 C 0.6789(8) 0.7144(4) 0.5627(3) 0.0367(17) Uani 1 1 d . . .
H89A H 0.5771 0.7454 0.5491 0.044 Uiso 1 1 calc R . .
H89B H 0.6914 0.6717 0.5454 0.044 Uiso 1 1 calc R . .
C90 C 0.6721(10) 0.6868(5) 0.6364(4) 0.053(2) Uani 1 1 d . . .
H90A H 0.7682 0.6522 0.6500 0.079 Uiso 1 1 calc R . .
H90B H 0.5774 0.6619 0.6527 0.079 Uiso 1 1 calc R . .
H90C H 0.6662 0.7287 0.6536 0.079 Uiso 1 1 calc R . .
C91 C 1.0837(8) 0.7493(4) 0.4262(3) 0.0282(15) Uani 1 1 d . . .
H91A H 1.1869 0.7661 0.4065 0.034 Uiso 1 1 calc R . .
H91B H 1.0987 0.7214 0.4720 0.034 Uiso 1 1 calc R . .
C92 C 1.0440(8) 0.6970(4) 0.3924(3) 0.0343(17) Uani 1 1 d . . .
H92A H 0.9317 0.6880 0.4045 0.041 Uiso 1 1 calc R . .
H92B H 1.0555 0.7197 0.3450 0.041 Uiso 1 1 calc R . .
C93 C 1.1528(9) 0.6247(4) 0.4104(4) 0.0364(17) Uani 1 1 d . . .
H93A H 1.1469 0.6041 0.4581 0.044 Uiso 1 1 calc R . .
H93B H 1.2642 0.6337 0.3957 0.044 Uiso 1 1 calc R . .
C94 C 1.1096(10) 0.5688(4) 0.3810(4) 0.046(2) Uani 1 1 d . . .
H94A H 1.0033 0.5560 0.3987 0.069 Uiso 1 1 calc R . .
H94B H 1.1882 0.5244 0.3913 0.069 Uiso 1 1 calc R . .
H94C H 1.1095 0.5900 0.3340 0.069 Uiso 1 1 calc R . .
N16 N 0.0894(6) 0.2760(3) 0.4419(3) 0.0320(14) Uani 1 1 d . . .
C95 C -0.0326(8) 0.3262(4) 0.4706(3) 0.0392(18) Uani 1 1 d . . .
H95A H -0.1091 0.2960 0.5006 0.047 Uiso 1 1 calc R . .
H95B H -0.0930 0.3615 0.4353 0.047 Uiso 1 1 calc R . .
C96 C 0.0340(8) 0.3698(5) 0.5069(3) 0.042(2) Uani 1 1 d . . .
H96A H 0.0770 0.3359 0.5473 0.051 Uiso 1 1 calc R . .
H96B H 0.1224 0.3946 0.4800 0.051 Uiso 1 1 calc R . .
C97 C -0.0966(9) 0.4268(4) 0.5231(3) 0.0404(19) Uani 1 1 d . . .
H97A H -0.1384 0.4604 0.4824 0.048 Uiso 1 1 calc R . .
H97B H -0.1855 0.4014 0.5489 0.048 Uiso 1 1 calc R . .
C98 C -0.0411(11) 0.4718(5) 0.5601(4) 0.060(3) Uani 1 1 d . . .
H98A H -0.0197 0.4406 0.6039 0.090 Uiso 1 1 calc R . .
H98B H -0.1242 0.5128 0.5624 0.090 Uiso 1 1 calc R . .
H98C H 0.0568 0.4911 0.5381 0.090 Uiso 1 1 calc R . .
C99 C 0.1917(8) 0.2228(5) 0.4926(3) 0.048(2) Uani 1 1 d . . .
H99A H 0.2721 0.1926 0.4713 0.058 Uiso 1 1 calc R . .
H99B H 0.2501 0.2514 0.5108 0.058 Uiso 1 1 calc R . .
C100 C 0.1036(10) 0.1719(5) 0.5473(4) 0.055(2) Uani 1 1 d . . .
H10V H 0.0397 0.1453 0.5291 0.066 Uiso 1 1 calc R . .
H10W H 0.0285 0.2017 0.5707 0.066 Uiso 1 1 calc R . .
C101 C 0.2128(10) 0.1150(6) 0.5958(4) 0.063(3) Uani 1 1 d . . .
H10T H 0.1500 0.0766 0.6238 0.076 Uiso 1 1 calc R . .
H10U H 0.2995 0.0908 0.5718 0.076 Uiso 1 1 calc R . .
C102 C 0.2834(12) 0.1481(7) 0.6367(5) 0.087(4) Uani 1 1 d . . .
H10Q H 0.3527 0.1833 0.6096 0.131 Uiso 1 1 calc R . .
H10R H 0.3464 0.1094 0.6682 0.131 Uiso 1 1 calc R . .
H10S H 0.1982 0.1737 0.6594 0.131 Uiso 1 1 calc R . .
C103 C -0.0020(8) 0.2340(4) 0.4115(3) 0.0396(18) Uani 1 1 d . . .
H10H H -0.0799 0.2091 0.4452 0.047 Uiso 1 1 calc R . .
H10I H -0.0639 0.2706 0.3773 0.047 Uiso 1 1 calc R . .
C104 C 0.0954(8) 0.1765(4) 0.3821(4) 0.042(2) Uani 1 1 d . . .
H10F H 0.1831 0.1985 0.3522 0.050 Uiso 1 1 calc R . .
H10G H 0.1433 0.1347 0.4168 0.050 Uiso 1 1 calc R . .
C105 C -0.0103(9) 0.1492(4) 0.3458(4) 0.049(2) Uani 1 1 d . . .
H10L H -0.0618 0.1915 0.3125 0.059 Uiso 1 1 calc R . .
H10M H -0.0954 0.1256 0.3762 0.059 Uiso 1 1 calc R . .
C106 C 0.0850(10) 0.0939(5) 0.3134(4) 0.056(2) Uani 1 1 d . . .
H10N H 0.1771 0.1150 0.2873 0.085 Uiso 1 1 calc R . .
H10O H 0.0169 0.0825 0.2855 0.085 Uiso 1 1 calc R . .
H10P H 0.1222 0.0487 0.3466 0.085 Uiso 1 1 calc R . .
C107 C 0.1984(8) 0.3210(4) 0.3898(3) 0.0397(19) Uani 1 1 d . . .
H10J H 0.2716 0.2870 0.3699 0.048 Uiso 1 1 calc R . .
H10K H 0.2646 0.3437 0.4107 0.048 Uiso 1 1 calc R . .
C108 C 0.1144(8) 0.3820(4) 0.3359(3) 0.0338(16) Uani 1 1 d . . .
H10B H 0.0231 0.3641 0.3240 0.041 Uiso 1 1 calc R . .
H10C H 0.0726 0.4251 0.3516 0.041 Uiso 1 1 calc R . .
C109 C 0.2299(9) 0.4049(5) 0.2767(4) 0.045(2) Uani 1 1 d . . .
H10D H 0.3287 0.4148 0.2903 0.054 Uiso 1 1 calc R . .
H10E H 0.1813 0.4512 0.2467 0.054 Uiso 1 1 calc R . .
C110 C 0.2732(11) 0.3466(6) 0.2409(4) 0.065(3) Uani 1 1 d . . .
H11P H 0.3353 0.3031 0.2682 0.097 Uiso 1 1 calc R . .
H11Q H 0.3368 0.3666 0.2007 0.097 Uiso 1 1 calc R . .
H11R H 0.1754 0.3329 0.2311 0.097 Uiso 1 1 calc R . .
N17 N 0.6128(7) 0.8036(4) 0.9421(3) 0.0409(15) Uani 1 1 d U . .
C111 C 0.4833(8) 0.8497(5) 0.9734(4) 0.048(2) Uani 1 1 d . . .
H11S H 0.4086 0.8786 0.9404 0.058 Uiso 1 1 calc R . .
H11T H 0.4222 0.8157 1.0078 0.058 Uiso 1 1 calc R . .
C112 C 0.5407(9) 0.9027(5) 1.0027(4) 0.048(2) Uani 1 1 d . . .
H11C H 0.6045 0.8744 1.0397 0.057 Uiso 1 1 calc R . .
H11D H 0.6099 0.9345 0.9701 0.057 Uiso 1 1 calc R . .
C113 C 0.4031(9) 0.9491(5) 1.0250(5) 0.055(2) Uani 1 1 d . . .
H11E H 0.3349 0.9168 1.0576 0.066 Uiso 1 1 calc R . .
H11F H 0.3387 0.9761 0.9879 0.066 Uiso 1 1 calc R . .
C114 C 0.4505(11) 1.0052(5) 1.0546(4) 0.060(3) Uani 1 1 d . . .
H11U H 0.5247 1.0351 1.0239 0.090 Uiso 1 1 calc R . .
H11V H 0.5021 0.9790 1.0947 0.090 Uiso 1 1 calc R . .
H11W H 0.3548 1.0373 1.0640 0.090 Uiso 1 1 calc R . .
C115 C 0.7056(8) 0.8493(5) 0.8849(4) 0.046(2) Uani 1 1 d . . .
H11N H 0.7858 0.8157 0.8672 0.056 Uiso 1 1 calc R . .
H11O H 0.7644 0.8803 0.9003 0.056 Uiso 1 1 calc R . .
C116 C 0.6071(9) 0.8993(5) 0.8302(4) 0.050(2) Uani 1 1 d . . .
H11A H 0.5479 0.9420 0.8431 0.060 Uiso 1 1 calc R . .
H11B H 0.5288 0.8719 0.8208 0.060 Uiso 1 1 calc R . .
C117 C 0.7202(11) 0.9261(6) 0.7696(4) 0.064(3) Uani 1 1 d . . .
H11G H 0.6615 0.9674 0.7376 0.077 Uiso 1 1 calc R . .
H11H H 0.8099 0.9449 0.7816 0.077 Uiso 1 1 calc R . .
C118 C 0.7871(12) 0.8648(7) 0.7384(4) 0.087(4) Uani 1 1 d . . .
H11K H 0.8668 0.8299 0.7653 0.130 Uiso 1 1 calc R . .
H11L H 0.8370 0.8864 0.6953 0.130 Uiso 1 1 calc R . .
H11M H 0.7001 0.8390 0.7347 0.130 Uiso 1 1 calc R . .
C119 C 0.5283(8) 0.7505(4) 0.9216(4) 0.0404(18) Uani 1 1 d U . .
H11I H 0.4704 0.7210 0.9604 0.049 Uiso 1 1 calc R . .
H11J H 0.4474 0.7802 0.8915 0.049 Uiso 1 1 calc R . .
C120 C 0.6318(9) 0.6980(5) 0.8895(4) 0.049(2) Uani 1 1 d . . .
H12G H 0.6952 0.6595 0.9220 0.059 Uiso 1 1 calc R . .
H12H H 0.7068 0.7251 0.8559 0.059 Uiso 1 1 calc R . .
C121 C 0.5270(10) 0.6621(4) 0.8588(4) 0.054(2) Uani 1 1 d . . .
H12Q H 0.4511 0.6365 0.8930 0.065 Uiso 1 1 calc R . .
H12R H 0.4637 0.7015 0.8270 0.065 Uiso 1 1 calc R . .
C122 C 0.6173(11) 0.6070(5) 0.8249(5) 0.067(3) Uani 1 1 d . . .
H12I H 0.6883 0.6322 0.7892 0.101 Uiso 1 1 calc R . .
H12J H 0.5408 0.5859 0.8080 0.101 Uiso 1 1 calc R . .
H12K H 0.6806 0.5676 0.8558 0.101 Uiso 1 1 calc R . .
C123 C 0.7373(8) 0.7597(5) 0.9888(4) 0.049(2) Uani 1 1 d . . .
H12U H 0.8176 0.7308 0.9663 0.059 Uiso 1 1 calc R . .
H12V H 0.7930 0.7947 1.0005 0.059 Uiso 1 1 calc R . .
C124 C 0.6729(9) 0.7074(5) 1.0505(4) 0.056(2) Uani 1 1 d . . .
H12S H 0.6242 0.6690 1.0408 0.067 Uiso 1 1 calc R . .
H12T H 0.5914 0.7345 1.0742 0.067 Uiso 1 1 calc R . .
C125 C 0.8190(11) 0.6725(5) 1.0908(4) 0.056(2) Uani 1 1 d . . .
H12O H 0.9038 0.6509 1.0642 0.067 Uiso 1 1 calc R . .
H12P H 0.8613 0.7115 1.1023 0.067 Uiso 1 1 calc R . .
C126 C 0.7801(11) 0.6156(5) 1.1498(4) 0.058(2) Uani 1 1 d . . .
H12L H 0.7017 0.6374 1.1777 0.087 Uiso 1 1 calc R . .
H12M H 0.8771 0.5936 1.1724 0.087 Uiso 1 1 calc R . .
H12N H 0.7353 0.5775 1.1388 0.087 Uiso 1 1 calc R . .
N18 N 0.4740(6) 0.3236(4) 0.9262(3) 0.0372(15) Uani 1 1 d . . .
C127 C 0.5423(8) 0.3696(4) 0.9594(3) 0.0355(17) Uani 1 1 d . . .
H12A H 0.6461 0.3820 0.9364 0.043 Uiso 1 1 calc R . .
H12B H 0.5635 0.3390 1.0040 0.043 Uiso 1 1 calc R . .
C128 C 0.4376(8) 0.4412(4) 0.9629(4) 0.0412(19) Uani 1 1 d . . .
H12C H 0.4205 0.4736 0.9185 0.049 Uiso 1 1 calc R . .
H12D H 0.3321 0.4298 0.9847 0.049 Uiso 1 1 calc R . .
C129 C 0.5139(10) 0.4809(4) 0.9993(4) 0.051(2) Uani 1 1 d . . .
H12E H 0.4549 0.5311 0.9928 0.061 Uiso 1 1 calc R . .
H12F H 0.6249 0.4859 0.9808 0.061 Uiso 1 1 calc R . .
C130 C 0.5165(11) 0.4420(5) 1.0721(4) 0.060(2) Uani 1 1 d . . .
H13Z H 0.5938 0.3971 1.0794 0.090 Uiso 1 1 calc R . .
H13V H 0.4101 0.4292 1.0895 0.090 Uiso 1 1 calc R . .
H13W H 0.5473 0.4749 1.0938 0.090 Uiso 1 1 calc R . .
C131 C 0.3179(8) 0.2980(5) 0.9636(4) 0.0431(19) Uani 1 1 d . . .
H13E H 0.2354 0.3416 0.9593 0.052 Uiso 1 1 calc R . .
H13F H 0.2806 0.2648 0.9433 0.052 Uiso 1 1 calc R . .
C132 C 0.3324(8) 0.2582(4) 1.0351(4) 0.0414(19) Uani 1 1 d . . .
H13L H 0.4340 0.2243 1.0411 0.050 Uiso 1 1 calc R . .
H13M H 0.3332 0.2944 1.0590 0.050 Uiso 1 1 calc R . .
C133 C 0.1935(9) 0.2150(4) 1.0616(4) 0.047(2) Uani 1 1 d . . .
H13C H 0.2016 0.1750 1.0413 0.057 Uiso 1 1 calc R . .
H13D H 0.0928 0.2480 1.0497 0.057 Uiso 1 1 calc R . .
C134 C 0.1869(10) 0.1819(5) 1.1346(4) 0.054(2) Uani 1 1 d . . .
H13P H 0.2867 0.1495 1.1469 0.081 Uiso 1 1 calc R . .
H13Q H 0.0970 0.1533 1.1488 0.081 Uiso 1 1 calc R . .
H13R H 0.1729 0.2214 1.1552 0.081 Uiso 1 1 calc R . .
C135 C 0.5984(8) 0.2573(4) 0.9247(4) 0.0387(18) Uani 1 1 d . . .
H13A H 0.6989 0.2754 0.9029 0.046 Uiso 1 1 calc R . .
H13B H 0.6200 0.2286 0.9698 0.046 Uiso 1 1 calc R . .
C136 C 0.5523(8) 0.2062(4) 0.8911(4) 0.0400(18) Uani 1 1 d . . .
H13J H 0.4461 0.1919 0.9093 0.048 Uiso 1 1 calc R . .
H13K H 0.5453 0.2321 0.8445 0.048 Uiso 1 1 calc R . .
C137 C 0.6736(10) 0.1378(4) 0.8996(4) 0.047(2) Uani 1 1 d . . .
H13N H 0.6850 0.1132 0.9462 0.056 Uiso 1 1 calc R . .
H13O H 0.7787 0.1518 0.8793 0.056 Uiso 1 1 calc R . .
C138 C 0.6224(9) 0.0842(4) 0.8687(4) 0.046(2) Uani 1 1 d . . .
H13S H 0.5237 0.0666 0.8916 0.069 Uiso 1 1 calc R . .
H13T H 0.7066 0.0423 0.8714 0.069 Uiso 1 1 calc R . .
H13U H 0.6040 0.1096 0.8232 0.069 Uiso 1 1 calc R . .
C139 C 0.4298(7) 0.3690(4) 0.8582(3) 0.0353(17) Uani 1 1 d . . .
H13H H 0.3823 0.3379 0.8386 0.042 Uiso 1 1 calc R . .
H13I H 0.3476 0.4108 0.8613 0.042 Uiso 1 1 calc R . .
C140 C 0.5706(8) 0.3990(4) 0.8137(3) 0.0362(17) Uani 1 1 d . . .
H14A H 0.6236 0.4275 0.8341 0.043 Uiso 1 1 calc R . .
H14B H 0.6494 0.3575 0.8070 0.043 Uiso 1 1 calc R . .
C141 C 0.5146(9) 0.4480(5) 0.7491(4) 0.053(2) Uani 1 1 d . . .
H14D H 0.4610 0.4192 0.7293 0.063 Uiso 1 1 calc R . .
H14E H 0.4352 0.4890 0.7564 0.063 Uiso 1 1 calc R . .
C142 C 0.6492(10) 0.4797(5) 0.7027(4) 0.060(2) Uani 1 1 d . . .
H14F H 0.7064 0.5062 0.7228 0.090 Uiso 1 1 calc R . .
H14G H 0.6055 0.5137 0.6632 0.090 Uiso 1 1 calc R . .
H14H H 0.7230 0.4396 0.6919 0.090 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.046(3) 0.031(3) 0.034(3) -0.008(3) 0.005(2) -0.007(2)
O2 0.043(3) 0.050(4) 0.033(3) -0.014(3) -0.008(2) 0.000(3)
N1 0.028(3) 0.030(3) 0.032(3) -0.005(3) -0.002(2) -0.001(2)
N2 0.027(3) 0.027(3) 0.026(3) -0.001(3) 0.000(2) -0.008(2)
N3 0.022(3) 0.023(3) 0.032(3) -0.004(3) 0.002(2) -0.003(2)
N4 0.020(3) 0.023(3) 0.031(3) -0.007(3) 0.000(2) -0.003(2)
N5 0.039(3) 0.026(3) 0.034(3) -0.013(3) -0.004(3) -0.005(3)
N6 0.038(3) 0.037(4) 0.042(4) -0.027(3) -0.002(3) -0.006(3)
N7 0.047(4) 0.030(4) 0.039(4) -0.016(3) -0.002(3) -0.008(3)
C1 0.030(4) 0.032(4) 0.034(4) -0.013(3) -0.001(3) 0.001(3)
C2 0.050(5) 0.042(5) 0.038(4) -0.006(4) 0.009(4) -0.005(4)
C3 0.077(6) 0.038(5) 0.027(4) -0.009(4) -0.003(4) -0.002(4)
C4 0.042(4) 0.032(4) 0.031(4) -0.011(3) -0.004(3) 0.003(3)
C5 0.040(4) 0.025(4) 0.027(4) -0.010(3) -0.001(3) -0.009(3)
C6 0.033(4) 0.037(4) 0.021(3) 0.000(3) -0.004(3) -0.014(3)
C7 0.029(4) 0.034(4) 0.029(4) -0.009(3) -0.008(3) -0.004(3)
C8 0.036(4) 0.021(4) 0.031(4) -0.010(3) -0.013(3) -0.001(3)
C9 0.016(3) 0.026(4) 0.018(3) 0.001(3) -0.003(2) 0.005(3)
C10 0.033(4) 0.034(4) 0.031(4) -0.018(3) -0.009(3) 0.003(3)
C11 0.019(3) 0.034(4) 0.032(4) 0.006(3) 0.001(3) -0.003(3)
C12 0.009(3) 0.035(4) 0.034(4) -0.013(3) -0.009(3) 0.010(3)
C13 0.041(4) 0.043(5) 0.025(4) -0.012(4) -0.005(3) 0.001(3)
C14 0.034(4) 0.053(5) 0.024(4) 0.003(4) -0.009(3) 0.006(4)
C15 0.029(4) 0.032(4) 0.037(4) -0.015(4) -0.012(3) 0.013(3)
C16 0.023(3) 0.030(4) 0.032(4) -0.005(3) -0.010(3) 0.006(3)
C17 0.031(4) 0.040(5) 0.025(4) -0.003(4) 0.007(3) 0.000(3)
C18 0.021(4) 0.053(5) 0.036(4) -0.020(4) 0.005(3) 0.004(3)
C19 0.048(5) 0.038(5) 0.046(5) -0.022(4) -0.014(4) 0.007(4)
C20 0.051(5) 0.042(5) 0.053(5) -0.023(5) -0.014(4) 0.003(4)
C21 0.025(4) 0.036(5) 0.094(7) -0.040(5) -0.004(4) 0.002(3)
C22 0.023(3) 0.039(5) 0.040(4) -0.013(4) -0.008(3) 0.005(3)
C23 0.023(3) 0.033(4) 0.058(5) -0.033(4) -0.003(3) 0.004(3)
C24 0.036(4) 0.039(5) 0.072(6) -0.013(5) -0.006(4) -0.005(4)
O3 0.049(3) 0.029(3) 0.020(2) -0.008(2) 0.013(2) -0.008(2)
O4 0.043(3) 0.025(3) 0.025(2) -0.011(2) -0.007(2) -0.003(2)
N8 0.038(3) 0.032(3) 0.022(3) -0.003(3) 0.001(2) -0.003(3)
N9 0.029(3) 0.014(3) 0.032(3) -0.007(3) 0.002(2) -0.009(2)
N10 0.025(3) 0.019(3) 0.021(3) 0.004(2) -0.004(2) -0.006(2)
N11 0.028(3) 0.024(3) 0.012(2) -0.003(2) -0.002(2) -0.006(2)
N12 0.036(3) 0.017(3) 0.016(3) 0.001(2) -0.006(2) -0.002(2)
N13 0.033(3) 0.021(3) 0.019(3) -0.002(2) -0.004(2) -0.006(2)
N14 0.036(3) 0.024(3) 0.026(3) -0.002(3) -0.006(2) 0.003(2)
C25 0.048(5) 0.042(5) 0.057(5) -0.025(5) 0.008(4) -0.014(4)
C26 0.048(4) 0.019(4) 0.023(3) -0.008(3) -0.012(3) 0.002(3)
C27 0.064(5) 0.034(4) 0.013(3) -0.001(3) 0.007(3) -0.003(4)
C28 0.050(5) 0.043(5) 0.033(4) -0.024(4) 0.000(3) 0.003(4)
C29 0.046(4) 0.036(4) 0.036(4) -0.024(4) -0.006(3) -0.003(3)
C30 0.037(4) 0.029(4) 0.033(4) -0.012(3) -0.019(3) -0.003(3)
C31 0.026(3) 0.024(4) 0.012(3) -0.007(3) -0.003(2) -0.005(3)
C32 0.027(3) 0.025(4) 0.020(3) -0.008(3) -0.007(3) 0.007(3)
C33 0.019(3) 0.036(4) 0.028(4) -0.008(3) 0.007(3) -0.003(3)
C34 0.017(3) 0.022(4) 0.036(4) -0.011(3) -0.007(3) 0.000(3)
C35 0.029(4) 0.022(4) 0.033(4) 0.002(3) -0.003(3) -0.001(3)
C36 0.022(3) 0.030(4) 0.016(3) -0.005(3) -0.001(2) -0.003(3)
C37 0.021(3) 0.031(4) 0.014(3) -0.001(3) 0.005(2) -0.011(3)
C38 0.037(4) 0.016(4) 0.033(4) 0.010(3) -0.009(3) 0.004(3)
C39 0.031(4) 0.040(5) 0.027(4) -0.016(4) 0.008(3) -0.005(3)
C40 0.031(4) 0.032(4) 0.032(4) -0.011(3) 0.002(3) -0.001(3)
C41 0.017(3) 0.034(4) 0.029(4) -0.014(3) -0.001(3) 0.002(3)
C42 0.020(3) 0.029(4) 0.034(4) -0.022(3) 0.000(3) 0.001(3)
C43 0.019(3) 0.028(4) 0.036(4) -0.017(3) -0.001(3) 0.001(3)
C44 0.029(4) 0.029(4) 0.028(4) -0.007(3) -0.001(3) -0.006(3)
C45 0.041(4) 0.042(5) 0.038(4) -0.025(4) -0.013(3) -0.008(3)
C46 0.035(4) 0.029(4) 0.051(5) -0.019(4) -0.014(3) -0.006(3)
C47 0.021(3) 0.025(4) 0.049(4) -0.016(4) -0.006(3) -0.003(3)
C48 0.023(3) 0.028(4) 0.029(4) -0.003(3) 0.002(3) 0.005(3)
C49 0.030(4) 0.027(4) 0.051(5) -0.006(4) -0.011(3) -0.008(3)
C50 0.035(4) 0.030(4) 0.037(4) 0.002(4) -0.010(3) -0.004(3)
O5 0.076(4) 0.032(3) 0.029(3) -0.007(3) -0.008(3) 0.007(3)
O6 0.039(3) 0.033(3) 0.041(3) -0.018(3) -0.009(2) 0.002(2)
C51 0.034(4) 0.033(4) 0.037(4) -0.016(4) 0.003(3) 0.005(3)
C52 0.019(3) 0.037(4) 0.028(4) -0.018(3) 0.008(3) -0.004(3)
C53 0.058(5) 0.033(5) 0.044(5) -0.010(4) 0.019(4) -0.015(4)
C54 0.081(6) 0.063(6) 0.038(5) -0.030(5) 0.026(4) -0.054(5)
C55 0.053(5) 0.086(7) 0.032(4) -0.021(5) -0.003(4) -0.028(5)
C56 0.047(5) 0.069(6) 0.030(4) -0.017(4) -0.016(4) 0.006(4)
C57 0.026(4) 0.034(4) 0.042(4) -0.008(4) -0.004(3) -0.001(3)
O7 0.035(3) 0.032(3) 0.026(3) -0.005(2) 0.000(2) -0.009(2)
O8 0.043(3) 0.027(3) 0.045(3) -0.014(3) 0.012(2) -0.005(2)
C58 0.023(3) 0.033(4) 0.027(4) -0.022(3) 0.006(3) -0.007(3)
C59 0.040(4) 0.031(4) 0.018(3) -0.005(3) -0.011(3) -0.016(3)
C60 0.028(4) 0.051(5) 0.035(4) -0.029(4) 0.006(3) -0.017(3)
C61 0.037(4) 0.068(6) 0.040(5) -0.029(5) 0.004(3) -0.021(4)
C62 0.046(5) 0.066(6) 0.020(4) -0.003(4) 0.003(3) -0.026(4)
C63 0.045(5) 0.046(5) 0.043(5) -0.004(4) -0.018(4) -0.007(4)
C64 0.035(4) 0.047(5) 0.036(4) -0.010(4) -0.003(3) -0.020(4)
O9 0.089(4) 0.031(3) 0.019(3) -0.003(2) -0.010(3) 0.010(3)
O10 0.040(3) 0.025(3) 0.031(3) -0.008(2) -0.013(2) 0.000(2)
C65 0.043(4) 0.023(4) 0.023(3) -0.010(3) -0.004(3) -0.007(3)
C66 0.027(3) 0.039(4) 0.015(3) -0.007(3) 0.009(3) -0.020(3)
C67 0.042(4) 0.049(5) 0.018(4) -0.004(4) -0.002(3) -0.005(4)
C68 0.028(4) 0.085(7) 0.036(5) -0.002(5) -0.004(3) 0.002(4)
C69 0.052(5) 0.090(8) 0.042(5) -0.040(6) 0.004(4) -0.032(5)
C70 0.067(6) 0.072(7) 0.051(6) -0.045(6) 0.019(5) -0.037(5)
C71 0.043(4) 0.037(4) 0.029(4) -0.014(4) 0.015(3) -0.023(3)
O11 0.036(3) 0.036(3) 0.028(3) -0.012(2) 0.007(2) 0.000(2)
O12 0.046(3) 0.036(3) 0.045(3) -0.002(3) 0.016(2) -0.002(3)
C72 0.030(4) 0.032(4) 0.030(4) -0.005(3) -0.002(3) -0.018(3)
C73 0.028(4) 0.030(4) 0.035(4) -0.020(3) 0.007(3) -0.013(3)
C74 0.029(4) 0.048(5) 0.032(4) -0.008(4) -0.005(3) -0.005(3)
C75 0.027(4) 0.072(6) 0.039(4) -0.016(5) 0.008(3) -0.013(4)
C76 0.048(5) 0.082(7) 0.031(4) 0.001(5) -0.006(4) -0.032(5)
C77 0.048(5) 0.052(5) 0.034(4) 0.002(4) -0.003(4) -0.018(4)
C78 0.034(4) 0.040(5) 0.043(4) -0.027(4) 0.007(3) -0.015(3)
N15 0.020(3) 0.024(3) 0.046(4) -0.008(3) -0.005(2) 0.002(2)
C79 0.028(4) 0.035(4) 0.041(4) -0.012(4) -0.008(3) -0.006(3)
C80 0.022(4) 0.035(4) 0.046(5) -0.005(4) -0.004(3) -0.001(3)
C81 0.047(5) 0.065(6) 0.031(4) 0.005(4) -0.015(4) -0.012(4)
C82 0.041(4) 0.055(6) 0.032(4) 0.010(4) 0.000(3) -0.011(4)
C83 0.025(4) 0.033(4) 0.042(4) -0.015(4) -0.003(3) -0.001(3)
C84 0.024(4) 0.047(5) 0.052(5) -0.014(4) 0.003(3) 0.001(3)
C85 0.036(4) 0.043(5) 0.036(4) -0.017(4) 0.005(3) 0.005(3)
C86 0.056(5) 0.049(5) 0.036(4) -0.017(4) -0.006(4) -0.004(4)
C87 0.025(4) 0.040(5) 0.048(5) -0.019(4) 0.000(3) -0.006(3)
C88 0.026(4) 0.041(5) 0.053(5) -0.006(4) -0.002(3) -0.015(3)
C89 0.031(4) 0.039(5) 0.036(4) -0.006(4) -0.001(3) -0.005(3)
C90 0.044(5) 0.046(5) 0.054(5) 0.011(4) -0.015(4) -0.009(4)
C91 0.029(4) 0.024(4) 0.028(4) 0.000(3) -0.006(3) -0.006(3)
C92 0.026(4) 0.042(5) 0.037(4) -0.012(4) -0.009(3) -0.002(3)
C93 0.043(4) 0.026(4) 0.036(4) 0.001(3) -0.013(3) -0.006(3)
C94 0.049(5) 0.031(5) 0.059(5) -0.012(4) -0.011(4) -0.006(4)
N16 0.015(3) 0.044(4) 0.029(3) -0.003(3) 0.000(2) 0.004(3)
C95 0.027(4) 0.054(5) 0.030(4) -0.004(4) -0.005(3) -0.001(3)
C96 0.021(4) 0.070(6) 0.032(4) -0.011(4) 0.001(3) -0.003(4)
C97 0.041(4) 0.055(5) 0.025(4) -0.007(4) 0.000(3) -0.018(4)
C98 0.064(6) 0.081(7) 0.045(5) -0.025(5) -0.006(4) -0.021(5)
C99 0.016(3) 0.079(6) 0.033(4) -0.005(4) 0.004(3) 0.016(4)
C100 0.040(5) 0.067(6) 0.038(5) -0.003(4) 0.003(4) 0.018(4)
C101 0.040(5) 0.088(8) 0.047(5) -0.017(5) 0.005(4) 0.025(5)
C102 0.052(6) 0.151(12) 0.087(8) -0.067(8) -0.016(5) -0.025(7)
C103 0.038(4) 0.045(5) 0.031(4) 0.001(4) 0.000(3) -0.015(4)
C104 0.027(4) 0.032(4) 0.046(5) 0.006(4) 0.005(3) 0.012(3)
C105 0.044(5) 0.029(4) 0.067(6) -0.004(4) -0.013(4) 0.002(4)
C106 0.054(5) 0.039(5) 0.065(6) -0.007(5) 0.004(4) 0.004(4)
C107 0.017(3) 0.062(5) 0.041(4) -0.014(4) -0.007(3) -0.009(3)
C108 0.028(4) 0.038(4) 0.037(4) -0.011(4) -0.007(3) -0.005(3)
C109 0.033(4) 0.050(5) 0.040(4) 0.008(4) -0.009(3) -0.008(4)
C110 0.063(6) 0.090(8) 0.023(4) -0.003(5) 0.007(4) 0.007(5)
N17 0.028(3) 0.046(4) 0.045(4) -0.007(3) -0.001(3) -0.010(3)
C111 0.018(4) 0.054(5) 0.057(5) -0.003(5) 0.002(3) 0.010(3)
C112 0.033(4) 0.061(6) 0.046(5) -0.005(4) -0.008(3) -0.015(4)
C113 0.036(5) 0.053(6) 0.072(6) -0.013(5) 0.001(4) -0.005(4)
C114 0.066(6) 0.074(7) 0.051(5) -0.026(5) -0.006(4) -0.028(5)
C115 0.028(4) 0.070(6) 0.039(4) -0.007(4) -0.004(3) -0.016(4)
C116 0.038(4) 0.054(6) 0.057(5) -0.007(5) -0.016(4) -0.012(4)
C117 0.062(6) 0.080(7) 0.041(5) 0.011(5) -0.015(4) -0.032(5)
C118 0.057(6) 0.144(12) 0.041(5) -0.009(7) -0.012(5) 0.011(7)
C119 0.031(4) 0.031(4) 0.044(4) 0.002(4) 0.006(3) 0.010(3)
C120 0.037(4) 0.048(5) 0.052(5) -0.002(4) 0.002(4) -0.003(4)
C121 0.050(5) 0.033(5) 0.066(6) -0.008(4) 0.018(4) 0.005(4)
C122 0.058(6) 0.061(7) 0.069(7) -0.008(6) 0.013(5) -0.003(5)
C123 0.018(4) 0.065(6) 0.047(5) 0.004(4) 0.001(3) 0.002(4)
C124 0.025(4) 0.061(6) 0.064(6) -0.007(5) 0.001(4) 0.017(4)
C125 0.065(6) 0.038(5) 0.046(5) 0.005(4) 0.001(4) 0.010(4)
C126 0.056(5) 0.061(6) 0.053(5) -0.013(5) 0.002(4) -0.004(5)
N18 0.018(3) 0.052(4) 0.040(4) -0.010(3) 0.000(2) -0.008(3)
C127 0.019(3) 0.043(5) 0.038(4) -0.003(4) -0.001(3) -0.005(3)
C128 0.029(4) 0.039(5) 0.057(5) -0.020(4) -0.001(3) 0.004(3)
C129 0.045(5) 0.036(5) 0.056(5) -0.008(4) 0.007(4) 0.016(4)
C130 0.071(6) 0.058(6) 0.049(5) -0.019(5) -0.001(4) 0.001(5)
C131 0.022(4) 0.054(5) 0.044(5) -0.003(4) -0.003(3) -0.004(3)
C132 0.032(4) 0.051(5) 0.044(5) -0.015(4) 0.007(3) -0.016(4)
C133 0.040(5) 0.034(5) 0.067(6) -0.010(4) -0.007(4) -0.008(4)
C134 0.062(6) 0.054(6) 0.042(5) -0.001(4) -0.006(4) -0.018(5)
C135 0.027(4) 0.035(4) 0.054(5) -0.015(4) -0.006(3) 0.003(3)
C136 0.030(4) 0.044(5) 0.047(5) -0.009(4) -0.012(3) -0.008(3)
C137 0.049(5) 0.044(5) 0.051(5) -0.016(4) -0.011(4) -0.004(4)
C138 0.046(5) 0.039(5) 0.050(5) -0.006(4) -0.010(4) -0.005(4)
C139 0.017(3) 0.038(4) 0.042(4) 0.000(4) -0.017(3) 0.008(3)
C140 0.026(4) 0.047(5) 0.033(4) -0.007(4) -0.008(3) -0.001(3)
C141 0.037(4) 0.061(6) 0.054(5) -0.006(5) -0.009(4) -0.009(4)
C142 0.055(6) 0.054(6) 0.060(6) 0.003(5) -0.013(4) -0.009(5)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 1.214(8) . ?
O2 C17 1.223(8) . ?
N1 C7 1.317(8) . ?
N1 C1 1.396(8) . ?
N2 C7 1.357(8) . ?
N2 C6 1.404(8) . ?
N3 C7 1.381(8) . ?
N3 C8 1.384(8) . ?
N4 C9 1.378(8) . ?
N4 C12 1.384(8) . ?
N5 C17 1.374(9) . ?
N5 C16 1.402(9) . ?
N6 C17 1.382(9) . ?
N6 C18 1.405(9) . ?
N7 C25 1.369(9) . ?
N7 C23 1.384(9) . ?
C1 C2 1.394(9) . ?
C1 C6 1.403(9) . ?
C2 C3 1.355(10) . ?
C3 C4 1.400(10) . ?
C4 C5 1.371(9) . ?
C5 C6 1.383(9) . ?
C8 C9 1.475(8) . ?
C9 C10 1.359(9) . ?
C10 C11 1.410(9) . ?
C11 C12 1.417(9) . ?
C11 C13 1.432(9) . ?
C12 C16 1.398(9) . ?
C13 C14 1.352(10) . ?
C14 C15 1.432(10) . ?
C15 C16 1.376(9) . ?
C18 C19 1.396(10) . ?
C18 C23 1.409(10) . ?
C19 C20 1.389(11) . ?
C20 C21 1.368(11) . ?
C21 C22 1.431(10) . ?
C22 C23 1.408(10) . ?
C22 C24 1.415(11) . ?
C24 C25 1.351(10) . ?
O3 C33 1.220(8) . ?
O4 C42 1.219(7) . ?
N8 C32 1.313(8) . ?
N8 C26 1.382(8) . ?
N9 C32 1.357(8) . ?
N9 C31 1.384(7) . ?
N10 C32 1.383(7) . ?
N10 C33 1.390(8) . ?
N11 C37 1.363(7) . ?
N11 C34 1.392(8) . ?
N12 C42 1.365(8) . ?
N12 C41 1.395(8) . ?
N13 C42 1.372(8) . ?
N13 C43 1.392(8) . ?
N14 C50 1.366(8) . ?
N14 C48 1.386(8) . ?
C26 C27 1.393(9) . ?
C26 C31 1.395(9) . ?
C27 C28 1.383(9) . ?
C28 C29 1.396(10) . ?
C29 C30 1.385(9) . ?
C30 C31 1.380(8) . ?
C33 C34 1.499(8) . ?
C34 C35 1.346(9) . ?
C35 C36 1.420(9) . ?
C36 C38 1.404(9) . ?
C36 C37 1.408(9) . ?
C37 C41 1.424(9) . ?
C38 C39 1.375(9) . ?
C39 C40 1.424(10) . ?
C40 C41 1.384(9) . ?
C43 C48 1.399(9) . ?
C43 C44 1.414(9) . ?
C44 C45 1.381(9) . ?
C45 C46 1.360(10) . ?
C46 C47 1.402(9) . ?
C47 C48 1.414(9) . ?
C47 C49 1.427(10) . ?
C49 C50 1.344(10) . ?
O5 C51 1.283(9) . ?
O6 C51 1.260(8) . ?
C51 C52 1.487(9) . ?
C52 C57 1.378(10) . ?
C52 C53 1.414(9) . ?
C53 C54 1.400(11) . ?
C54 C55 1.378(13) . ?
C55 C56 1.363(12) . ?
C56 C57 1.363(10) . ?
O7 C58 1.250(7) . ?
O8 C58 1.271(8) . ?
C58 C59 1.498(9) . ?
C59 C60 1.387(9) . ?
C59 C64 1.393(10) . ?
C60 C61 1.389(10) . ?
C61 C62 1.392(11) . ?
C62 C63 1.376(11) . ?
C63 C64 1.393(10) . ?
O9 C65 1.260(8) . ?
O10 C65 1.262(7) . ?
C65 C66 1.527(8) . ?
C66 C67 1.367(10) . ?
C66 C71 1.380(9) . ?
C67 C68 1.394(11) . ?
C68 C69 1.392(12) . ?
C69 C70 1.354(13) . ?
C70 C71 1.383(11) . ?
O11 C72 1.254(8) . ?
O12 C72 1.274(8) . ?
C72 C73 1.523(9) . ?
C73 C74 1.367(9) . ?
C73 C78 1.386(10) . ?
C74 C75 1.372(10) . ?
C75 C76 1.382(12) . ?
C76 C77 1.387(11) . ?
C77 C78 1.375(10) . ?
N15 C79 1.518(9) . ?
N15 C91 1.518(8) . ?
N15 C87 1.520(8) . ?
N15 C83 1.530(8) . ?
C79 C80 1.528(9) . ?
C80 C81 1.517(10) . ?
C81 C82 1.531(10) . ?
C83 C84 1.498(9) . ?
C84 C85 1.540(10) . ?
C85 C86 1.508(10) . ?
C87 C88 1.516(10) . ?
C88 C89 1.530(9) . ?
C89 C90 1.525(10) . ?
C91 C92 1.514(9) . ?
C92 C93 1.510(9) . ?
C93 C94 1.520(10) . ?
N16 C99 1.508(8) . ?
N16 C95 1.514(8) . ?
N16 C107 1.520(9) . ?
N16 C103 1.533(9) . ?
C95 C96 1.522(10) . ?
C96 C97 1.519(10) . ?
C97 C98 1.510(11) . ?
C99 C100 1.502(11) . ?
C100 C101 1.542(11) . ?
C101 C102 1.470(12) . ?
C103 C104 1.527(10) . ?
C104 C105 1.515(11) . ?
C105 C106 1.525(11) . ?
C107 C108 1.534(10) . ?
C108 C109 1.522(9) . ?
C109 C110 1.525(12) . ?
N17 C115 1.509(9) . ?
N17 C123 1.521(9) . ?
N17 C111 1.529(9) . ?
N17 C119 1.536(10) . ?
C111 C112 1.524(11) . ?
C112 C113 1.481(11) . ?
C113 C114 1.541(11) . ?
C115 C116 1.524(10) . ?
C116 C117 1.543(11) . ?
C117 C118 1.535(14) . ?
C119 C120 1.509(10) . ?
C120 C121 1.533(12) . ?
C121 C122 1.528(11) . ?
C123 C124 1.516(10) . ?
C124 C125 1.548(11) . ?
C125 C126 1.455(11) . ?
N18 C127 1.516(9) . ?
N18 C135 1.525(9) . ?
N18 C139 1.529(8) . ?
N18 C131 1.545(9) . ?
C127 C128 1.531(9) . ?
C128 C129 1.516(11) . ?
C129 C130 1.534(11) . ?
C131 C132 1.522(10) . ?
C132 C133 1.513(10) . ?
C133 C134 1.521(11) . ?
C135 C136 1.515(10) . ?
C136 C137 1.512(10) . ?
C137 C138 1.532(10) . ?
C139 C140 1.522(9) . ?
C140 C141 1.517(10) . ?
C141 C142 1.511(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 102.9(6) . . ?
C7 N2 C6 105.6(5) . . ?
C7 N3 C8 125.7(6) . . ?
C9 N4 C12 109.6(5) . . ?
C17 N5 C16 123.6(6) . . ?
C17 N6 C18 126.1(6) . . ?
C25 N7 C23 107.4(6) . . ?
C2 C1 N1 130.0(7) . . ?
C2 C1 C6 118.8(7) . . ?
N1 C1 C6 111.2(6) . . ?
C3 C2 C1 118.4(8) . . ?
C2 C3 C4 121.9(7) . . ?
C5 C4 C3 121.6(7) . . ?
C4 C5 C6 116.1(6) . . ?
C5 C6 C1 123.3(6) . . ?
C5 C6 N2 132.1(6) . . ?
C1 C6 N2 104.6(6) . . ?
N1 C7 N2 115.6(6) . . ?
N1 C7 N3 127.8(6) . . ?
N2 C7 N3 116.6(6) . . ?
O1 C8 N3 125.1(6) . . ?
O1 C8 C9 121.0(6) . . ?
N3 C8 C9 113.9(6) . . ?
C10 C9 N4 108.2(5) . . ?
C10 C9 C8 135.0(6) . . ?
N4 C9 C8 116.4(5) . . ?
C9 C10 C11 108.9(6) . . ?
C10 C11 C12 106.6(6) . . ?
C10 C11 C13 137.4(7) . . ?
C12 C11 C13 115.9(7) . . ?
N4 C12 C16 128.3(6) . . ?
N4 C12 C11 106.6(6) . . ?
C16 C12 C11 125.0(6) . . ?
C14 C13 C11 119.4(7) . . ?
C13 C14 C15 123.3(7) . . ?
C16 C15 C14 119.2(7) . . ?
C15 C16 C12 117.3(6) . . ?
C15 C16 N5 124.6(6) . . ?
C12 C16 N5 118.0(6) . . ?
O2 C17 N5 124.7(7) . . ?
O2 C17 N6 123.7(7) . . ?
N5 C17 N6 111.6(6) . . ?
C19 C18 N6 125.8(7) . . ?
C19 C18 C23 115.6(7) . . ?
N6 C18 C23 118.6(6) . . ?
C20 C19 C18 120.8(8) . . ?
C21 C20 C19 123.6(7) . . ?
C20 C21 C22 118.2(7) . . ?
C23 C22 C24 107.8(6) . . ?
C23 C22 C21 117.0(7) . . ?
C24 C22 C21 135.1(8) . . ?
N7 C23 C22 107.2(7) . . ?
N7 C23 C18 128.2(6) . . ?
C22 C23 C18 124.7(6) . . ?
C25 C24 C22 106.1(8) . . ?
C32 N8 C26 103.7(6) . . ?
C32 N9 C31 106.0(5) . . ?
C32 N10 C33 125.6(5) . . ?
C37 N11 C34 107.5(5) . . ?
C42 N12 C41 126.0(5) . . ?
C42 N13 C43 127.5(5) . . ?
C50 N14 C48 107.9(6) . . ?
C24 C25 N7 111.6(8) . . ?
N8 C26 C27 130.6(6) . . ?
N8 C26 C31 110.9(6) . . ?
C27 C26 C31 118.5(6) . . ?
C28 C27 C26 119.5(7) . . ?
C27 C28 C29 120.7(6) . . ?
C30 C29 C28 120.6(7) . . ?
C31 C30 C29 117.8(7) . . ?
C30 C31 N9 132.3(6) . . ?
C30 C31 C26 122.7(6) . . ?
N9 C31 C26 105.0(5) . . ?
N8 C32 N9 114.5(5) . . ?
N8 C32 N10 128.3(6) . . ?
N9 C32 N10 117.2(6) . . ?
O3 C33 N10 123.8(6) . . ?
O3 C33 C34 122.0(6) . . ?
N10 C33 C34 114.2(6) . . ?
C35 C34 N11 110.1(5) . . ?
C35 C34 C33 135.9(6) . . ?
N11 C34 C33 113.9(6) . . ?
C34 C35 C36 107.4(6) . . ?
C38 C36 C37 119.6(6) . . ?
C38 C36 C35 133.9(6) . . ?
C37 C36 C35 106.4(5) . . ?
N11 C37 C36 108.6(6) . . ?
N11 C37 C41 128.9(6) . . ?
C36 C37 C41 122.4(5) . . ?
C39 C38 C36 118.3(6) . . ?
C38 C39 C40 122.1(6) . . ?
C41 C40 C39 120.9(6) . . ?
C40 C41 N12 124.7(6) . . ?
C40 C41 C37 116.6(6) . . ?
N12 C41 C37 118.7(5) . . ?
O4 C42 N12 123.6(6) . . ?
O4 C42 N13 124.2(6) . . ?
N12 C42 N13 112.1(5) . . ?
N13 C43 C48 119.8(6) . . ?
N13 C43 C44 126.0(6) . . ?
C48 C43 C44 114.2(6) . . ?
C45 C44 C43 122.1(7) . . ?
C46 C45 C44 122.2(6) . . ?
C45 C46 C47 119.3(6) . . ?
C46 C47 C48 117.6(7) . . ?
C46 C47 C49 137.0(7) . . ?
C48 C47 C49 105.4(6) . . ?
N14 C48 C43 127.3(6) . . ?
N14 C48 C47 108.1(6) . . ?
C43 C48 C47 124.6(6) . . ?
C50 C49 C47 108.2(6) . . ?
C49 C50 N14 110.4(7) . . ?
O6 C51 O5 124.2(7) . . ?
O6 C51 C52 118.5(7) . . ?
O5 C51 C52 117.2(6) . . ?
C57 C52 C53 118.3(7) . . ?
C57 C52 C51 121.9(6) . . ?
C53 C52 C51 119.7(7) . . ?
C54 C53 C52 118.5(8) . . ?
C55 C54 C53 120.6(8) . . ?
C56 C55 C54 120.4(7) . . ?
C55 C56 C57 119.8(8) . . ?
C56 C57 C52 122.3(7) . . ?
O7 C58 O8 123.4(6) . . ?
O7 C58 C59 119.3(6) . . ?
O8 C58 C59 117.3(5) . . ?
C60 C59 C64 118.9(7) . . ?
C60 C59 C58 121.6(6) . . ?
C64 C59 C58 119.5(6) . . ?
C59 C60 C61 119.9(7) . . ?
C60 C61 C62 121.1(7) . . ?
C63 C62 C61 118.9(7) . . ?
C62 C63 C64 120.3(8) . . ?
C63 C64 C59 120.8(7) . . ?
O9 C65 O10 124.0(6) . . ?
O9 C65 C66 117.7(6) . . ?
O10 C65 C66 118.2(6) . . ?
C67 C66 C71 120.8(6) . . ?
C67 C66 C65 120.4(6) . . ?
C71 C66 C65 118.5(6) . . ?
C66 C67 C68 119.0(8) . . ?
C69 C68 C67 119.8(8) . . ?
C70 C69 C68 120.4(8) . . ?
C69 C70 C71 119.9(8) . . ?
C66 C71 C70 120.0(8) . . ?
O11 C72 O12 124.9(6) . . ?
O11 C72 C73 118.5(6) . . ?
O12 C72 C73 116.6(6) . . ?
C74 C73 C78 117.8(7) . . ?
C74 C73 C72 122.0(7) . . ?
C78 C73 C72 120.1(6) . . ?
C73 C74 C75 121.2(7) . . ?
C74 C75 C76 121.1(7) . . ?
C75 C76 C77 118.2(8) . . ?
C78 C77 C76 119.8(8) . . ?
C77 C78 C73 121.8(7) . . ?
C79 N15 C91 110.5(5) . . ?
C79 N15 C87 108.3(5) . . ?
C91 N15 C87 109.3(5) . . ?
C79 N15 C83 111.1(5) . . ?
C91 N15 C83 108.6(5) . . ?
C87 N15 C83 109.2(5) . . ?
N15 C79 C80 115.1(5) . . ?
C81 C80 C79 111.2(6) . . ?
C80 C81 C82 111.6(6) . . ?
C84 C83 N15 115.5(6) . . ?
C83 C84 C85 111.7(6) . . ?
C86 C85 C84 114.0(7) . . ?
C88 C87 N15 115.8(6) . . ?
C87 C88 C89 110.1(6) . . ?
C90 C89 C88 112.0(6) . . ?
C92 C91 N15 116.2(5) . . ?
C93 C92 C91 110.9(6) . . ?
C92 C93 C94 112.5(6) . . ?
C99 N16 C95 111.4(5) . . ?
C99 N16 C107 108.1(5) . . ?
C95 N16 C107 110.3(6) . . ?
C99 N16 C103 110.4(6) . . ?
C95 N16 C103 107.5(5) . . ?
C107 N16 C103 109.2(5) . . ?
N16 C95 C96 115.8(6) . . ?
C97 C96 C95 110.0(6) . . ?
C98 C97 C96 113.4(7) . . ?
C100 C99 N16 115.4(6) . . ?
C99 C100 C101 114.1(7) . . ?
C102 C101 C100 112.7(9) . . ?
C104 C103 N16 117.5(6) . . ?
C105 C104 C103 110.2(6) . . ?
C104 C105 C106 111.5(7) . . ?
N16 C107 C108 115.7(5) . . ?
C109 C108 C107 110.5(6) . . ?
C108 C109 C110 113.1(7) . . ?
C115 N17 C123 105.1(5) . . ?
C115 N17 C111 113.3(6) . . ?
C123 N17 C111 111.8(6) . . ?
C115 N17 C119 110.5(6) . . ?
C123 N17 C119 109.5(6) . . ?
C111 N17 C119 106.6(5) . . ?
C112 C111 N17 116.2(6) . . ?
C113 C112 C111 110.5(6) . . ?
C112 C113 C114 114.0(7) . . ?
N17 C115 C116 115.7(6) . . ?
C115 C116 C117 108.9(6) . . ?
C118 C117 C116 112.3(8) . . ?
C120 C119 N17 117.0(6) . . ?
C119 C120 C121 109.8(6) . . ?
C122 C121 C120 115.3(7) . . ?
C124 C123 N17 115.2(6) . . ?
C123 C124 C125 105.5(6) . . ?
C126 C125 C124 112.5(8) . . ?
C127 N18 C135 107.8(5) . . ?
C127 N18 C139 111.1(6) . . ?
C135 N18 C139 111.4(5) . . ?
C127 N18 C131 110.1(5) . . ?
C135 N18 C131 110.3(6) . . ?
C139 N18 C131 106.2(5) . . ?
N18 C127 C128 115.7(6) . . ?
C129 C128 C127 111.3(6) . . ?
C128 C129 C130 113.8(7) . . ?
C132 C131 N18 114.6(6) . . ?
C133 C132 C131 109.8(7) . . ?
C132 C133 C134 113.0(7) . . ?
C136 C135 N18 115.1(6) . . ?
C137 C136 C135 110.8(6) . . ?
C136 C137 C138 110.8(6) . . ?
C140 C139 N18 113.7(5) . . ?
C141 C140 C139 110.3(6) . . ?
C142 C141 C140 113.0(7) . . ?

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
N2 H2 O11 0.88 1.86 2.719(7) 164.6 1_664
N2 H2 O12 0.88 2.64 3.268(7) 129.6 1_664
N3 H3 O12 0.88 1.93 2.795(7) 168.9 1_664
N4 H4 O5 0.88 2.06 2.775(8) 137.2 1_655
N5 H5 O5 0.88 1.93 2.780(7) 162.7 1_655
N6 H6 O6 0.88 1.97 2.843(8) 174.7 1_655
N7 H7 O6 0.88 1.96 2.761(8) 150.4 1_655
N9 H9 O7 0.88 1.91 2.763(7) 164.4 .
N9 H9 O8 0.88 2.65 3.285(7) 129.7 .
N10 H10 O8 0.88 1.94 2.809(7) 167.0 .
N11 H11 O9 0.88 1.99 2.763(7) 146.3 .
N12 H12 O9 0.88 1.91 2.757(7) 161.5 .
N13 H13 O10 0.88 2.03 2.910(7) 175.6 .
N14 H14 O10 0.88 1.94 2.778(8) 158.8 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.051

_iucr_refine_instructions_details 
;
TITL 2011jh0050 in P1
CELL 0.71073 8.5152 19.2449 21.7924 72.207 83.153 80.578
ZERR 1 0.0049 0.0101 0.0115 0.019 0.025 0.024
LATT -1
SFAC C H N O
UNIT 142 202 18 12
MERG 4
SHEL 7 0.84
ACTA 55
HTAB
HTAB N2 O11_$1
EQIV $1[ x+1, y+1, z-1 ]
HTAB N2 O12_$1
HTAB N3 O12_$1

HTAB N4 O5_$2
EQIV $2[ x+1, y, z ]
HTAB N5 O5_$2
HTAB N6 O6_$2
HTAB N7 O6_$2

HTAB N9 O7
HTAB N9 O8
HTAB N10 O8
HTAB N11 O9
HTAB N12 O9
HTAB N13 O10
HTAB N14 O10

SIMU C9 C10
SIMU N13 C42
SIMU N17 C119

DELU C9 C10
DELU N13 C42
DELU N17 C119

FMAP 2
PLAN 20
SIZE 0.03 0.07 0.07
TEMP -173
L.S. 34

WGHT 0.051500 2.107100
FVAR 0.07564
MOLE 1
O1 4 0.935301 0.913760 0.046890 11.00000 0.04645 0.03148 =
0.03401 -0.00789 0.00524 -0.00706
O2 4 1.027827 0.692028 -0.166271 11.00000 0.04332 0.04959 =
0.03333 -0.01368 -0.00786 0.00006

N1 3 0.818931 1.032142 0.103077 11.00000 0.02755 0.02986 =
0.03157 -0.00509 -0.00169 -0.00054
N2 3 0.888377 1.139707 0.035845 11.00000 0.02726 0.02715 =
0.02638 -0.00119 0.00016 -0.00805
AFIX 43
H2 2 0.933289 1.170149 0.002049 11.00000 -1.20000
AFIX 0
N3 3 0.977595 1.034993 0.002565 11.00000 0.02211 0.02333 =
0.03182 -0.00367 0.00193 -0.00284
AFIX 43
H3 2 1.032362 1.063698 -0.029145 11.00000 -1.20000
AFIX 0
N4 3 1.067633 0.877550 -0.061110 11.00000 0.01969 0.02349 =
0.03125 -0.00691 0.00034 -0.00272
AFIX 43
H4 2 1.048500 0.839409 -0.027952 11.00000 -1.20000
AFIX 0
N5 3 1.136500 0.743653 -0.101616 11.00000 0.03903 0.02618 =
0.03429 -0.01333 -0.00422 -0.00478
AFIX 43
H5 2 1.165277 0.736024 -0.062374 11.00000 -1.20000
AFIX 0
N6 3 1.098515 0.622911 -0.064759 11.00000 0.03814 0.03678 =
0.04169 -0.02719 -0.00173 -0.00623
AFIX 43
H6 2 1.141235 0.624592 -0.030493 11.00000 -1.20000
AFIX 0
N7 3 1.055196 0.507798 0.058393 11.00000 0.04661 0.02964 =
0.03930 -0.01576 -0.00193 -0.00799
AFIX 43
H7 2 1.084921 0.545600 0.066518 11.00000 -1.20000
AFIX 0
C1 1 0.753553 1.089894 0.128426 11.00000 0.03029 0.03248 =
0.03374 -0.01286 -0.00078 0.00143
C2 1 0.658729 1.088943 0.185350 11.00000 0.05018 0.04213 =
0.03790 -0.00632 0.00923 -0.00478
AFIX 43
H2A 2 0.629083 1.044061 0.213908 11.00000 -1.20000
AFIX 0
C3 1 0.609887 1.153602 0.198944 11.00000 0.07654 0.03785 =
0.02724 -0.00922 -0.00328 -0.00156
AFIX 43
H3A 2 0.544953 1.153592 0.237548 11.00000 -1.20000
AFIX 0
C4 1 0.652339 1.220421 0.157752 11.00000 0.04226 0.03151 =
0.03092 -0.01143 -0.00384 0.00272
AFIX 43
H4A 2 0.615187 1.264554 0.169008 11.00000 -1.20000
AFIX 0
C5 1 0.746253 1.223685 0.101550 11.00000 0.04015 0.02467 =
0.02706 -0.00979 -0.00133 -0.00922
AFIX 43
H5A 2 0.775869 1.268835 0.073510 11.00000 -1.20000
AFIX 0
C6 1 0.795375 1.157435 0.088046 11.00000 0.03267 0.03686 =
0.02150 -0.00049 -0.00409 -0.01393
C7 1 0.894506 1.065804 0.048419 11.00000 0.02854 0.03406 =
0.02876 -0.00855 -0.00841 -0.00436
C8 1 0.982285 0.962932 0.002108 11.00000 0.03601 0.02100 =
0.03062 -0.01041 -0.01306 -0.00065
C9 1 1.050411 0.949369 -0.059312 11.00000 0.01621 0.02609 =
0.01819 0.00065 -0.00308 0.00455
C10 1 1.087735 0.992694 -0.119766 11.00000 0.03264 0.03377 =
0.03054 -0.01799 -0.00860 0.00329
AFIX 43
H10A 2 1.084209 1.044701 -0.132132 11.00000 -1.20000
AFIX 0
C11 1 1.132556 0.947849 -0.161146 11.00000 0.01918 0.03385 =
0.03159 0.00565 0.00053 -0.00290
C12 1 1.119584 0.874534 -0.122979 11.00000 0.00909 0.03521 =
0.03398 -0.01320 -0.00948 0.00955
C13 1 1.176037 0.957850 -0.228492 11.00000 0.04071 0.04299 =
0.02547 -0.01245 -0.00471 0.00098
AFIX 43
H13G 2 1.184023 1.005753 -0.257110 11.00000 -1.20000
AFIX 0
C14 1 1.205628 0.898485 -0.250981 11.00000 0.03446 0.05281 =
0.02366 0.00273 -0.00943 0.00565
AFIX 43
H14C 2 1.237343 0.905892 -0.295561 11.00000 -1.20000
AFIX 0
C15 1 1.191594 0.825010 -0.211018 11.00000 0.02947 0.03229 =
0.03711 -0.01517 -0.01230 0.01275
AFIX 43
H15 2 1.213270 0.784933 -0.228968 11.00000 -1.20000
AFIX 0
C16 1 1.146326 0.813186 -0.146303 11.00000 0.02343 0.02989 =
0.03157 -0.00476 -0.01042 0.00610
C17 1 1.084395 0.686816 -0.115784 11.00000 0.03051 0.03964 =
0.02467 -0.00311 0.00726 -0.00005
C18 1 1.051079 0.555530 -0.062460 11.00000 0.02104 0.05309 =
0.03630 -0.02011 0.00545 0.00380
C19 1 1.020540 0.534954 -0.115580 11.00000 0.04794 0.03785 =
0.04607 -0.02234 -0.01353 0.00748
AFIX 43
H19 2 1.030238 0.568370 -0.157733 11.00000 -1.20000
AFIX 0
C20 1 0.976146 0.466206 -0.107526 11.00000 0.05133 0.04239 =
0.05255 -0.02335 -0.01353 0.00282
AFIX 43
H20 2 0.960126 0.453661 -0.145021 11.00000 -1.20000
AFIX 0
C21 1 0.954228 0.415585 -0.048594 11.00000 0.02536 0.03551 =
0.09438 -0.03964 -0.00375 0.00163
AFIX 43
H21 2 0.920561 0.369774 -0.045173 11.00000 -1.20000
AFIX 0
C22 1 0.983357 0.433468 0.007754 11.00000 0.02331 0.03887 =
0.04033 -0.01310 -0.00812 0.00525
C23 1 1.031082 0.502930 -0.001793 11.00000 0.02290 0.03274 =
0.05837 -0.03278 -0.00253 0.00351
C24 1 0.980467 0.396323 0.074729 11.00000 0.03577 0.03919 =
0.07220 -0.01334 -0.00588 -0.00538
AFIX 43
H24 2 0.953240 0.348316 0.095621 11.00000 -1.20000
AFIX 0

MOLE 2
O3 4 0.427926 0.412991 0.549724 11.00000 0.04919 0.02886 =
0.01964 -0.00807 0.01301 -0.00756
O4 4 0.508019 0.182981 0.336676 11.00000 0.04298 0.02520 =
0.02550 -0.01090 -0.00696 -0.00300
N8 3 0.313244 0.533890 0.602482 11.00000 0.03799 0.03192 =
0.02245 -0.00343 0.00132 -0.00321
N9 3 0.380717 0.639812 0.533710 11.00000 0.02898 0.01353 =
0.03213 -0.00723 0.00221 -0.00870
AFIX 43
H9 2 0.424532 0.669912 0.499354 11.00000 -1.20000
AFIX 0
N10 3 0.474042 0.533266 0.502865 11.00000 0.02508 0.01914 =
0.02113 0.00356 -0.00380 -0.00641
AFIX 43
H10 2 0.530827 0.561039 0.471244 11.00000 -1.20000
AFIX 0
N11 3 0.548654 0.372115 0.442737 11.00000 0.02824 0.02437 =
0.01187 -0.00297 -0.00200 -0.00598
AFIX 43
H11 2 0.523587 0.335665 0.476466 11.00000 -1.20000
AFIX 0
N12 3 0.602077 0.235990 0.402699 11.00000 0.03618 0.01718 =
0.01578 0.00121 -0.00610 -0.00248
AFIX 43
H12 2 0.618976 0.229460 0.443262 11.00000 -1.20000
AFIX 0
N13 3 0.572218 0.114718 0.438843 11.00000 0.03337 0.02104 =
0.01899 -0.00218 -0.00372 -0.00570
AFIX 43
H13 2 0.614918 0.117036 0.472885 11.00000 -1.20000
AFIX 0
N14 3 0.549579 -0.002363 0.561593 11.00000 0.03629 0.02367 =
0.02611 -0.00159 -0.00623 0.00339
AFIX 43
H14 2 0.582559 0.035294 0.568742 11.00000 -1.20000
AFIX 0
C25 1 1.024282 0.442969 0.102947 11.00000 0.04809 0.04181 =
0.05688 -0.02484 0.00755 -0.01435
AFIX 43
H25 2 1.032608 0.432141 0.148084 11.00000 -1.20000
AFIX 0
C26 1 0.248585 0.591931 0.626476 11.00000 0.04808 0.01950 =
0.02328 -0.00817 -0.01214 0.00189
C27 1 0.155225 0.592845 0.683335 11.00000 0.06444 0.03383 =
0.01334 -0.00070 0.00656 -0.00302
AFIX 43
H27 2 0.127297 0.548210 0.712956 11.00000 -1.20000
AFIX 0
C28 1 0.103533 0.659201 0.696323 11.00000 0.04959 0.04259 =
0.03265 -0.02360 -0.00025 0.00326
AFIX 43
H28 2 0.038709 0.660024 0.734787 11.00000 -1.20000
AFIX 0
C29 1 0.145581 0.724997 0.653520 11.00000 0.04584 0.03627 =
0.03624 -0.02351 -0.00603 -0.00260
AFIX 43
H29 2 0.110054 0.770070 0.663373 11.00000 -1.20000
AFIX 0
C30 1 0.238586 0.725210 0.596828 11.00000 0.03668 0.02860 =
0.03281 -0.01236 -0.01936 -0.00259
AFIX 43
H30 2 0.267341 0.769809 0.567424 11.00000 -1.20000
AFIX 0
C31 1 0.288127 0.658553 0.584438 11.00000 0.02603 0.02351 =
0.01213 -0.00744 -0.00261 -0.00474
C32 1 0.390181 0.565587 0.547733 11.00000 0.02698 0.02512 =
0.01964 -0.00753 -0.00692 0.00732
C33 1 0.476357 0.460666 0.503416 11.00000 0.01942 0.03606 =
0.02803 -0.00771 0.00701 -0.00285
C34 1 0.541547 0.445410 0.441136 11.00000 0.01717 0.02227 =
0.03630 -0.01148 -0.00688 0.00002
C35 1 0.589770 0.485782 0.381716 11.00000 0.02883 0.02225 =
0.03254 0.00153 -0.00331 -0.00077
AFIX 43
H35 2 0.596455 0.537110 0.368427 11.00000 -1.20000
AFIX 0
C36 1 0.628806 0.437555 0.342555 11.00000 0.02236 0.03002 =
0.01588 -0.00477 -0.00112 -0.00273
C37 1 0.601558 0.367138 0.382482 11.00000 0.02089 0.03120 =
0.01388 -0.00128 0.00485 -0.01072
C38 1 0.679867 0.447444 0.277137 11.00000 0.03679 0.01561 =
0.03317 0.00985 -0.00889 0.00350
AFIX 43
H38 2 0.699577 0.494481 0.249520 11.00000 -1.20000
AFIX 0
C39 1 0.700627 0.387309 0.254051 11.00000 0.03085 0.04007 =
0.02660 -0.01558 0.00776 -0.00478
AFIX 43
H39 2 0.735472 0.393424 0.209881 11.00000 -1.20000
AFIX 0
C40 1 0.671592 0.316169 0.294199 11.00000 0.03150 0.03158 =
0.03170 -0.01052 0.00223 -0.00110
AFIX 43
H40 2 0.685383 0.276219 0.276200 11.00000 -1.20000
AFIX 0
C41 1 0.623559 0.304469 0.359076 11.00000 0.01662 0.03355 =
0.02855 -0.01372 -0.00063 0.00202
C42 1 0.557283 0.178185 0.388301 11.00000 0.02007 0.02946 =
0.03420 -0.02152 0.00025 0.00146
C43 1 0.527608 0.047085 0.442472 11.00000 0.01868 0.02757 =
0.03559 -0.01701 -0.00110 0.00104
C44 1 0.489608 0.025680 0.390045 11.00000 0.02947 0.02926 =
0.02782 -0.00703 -0.00135 -0.00613
AFIX 43
H44 2 0.493038 0.059684 0.347986 11.00000 -1.20000
AFIX 0
C45 1 0.447665 -0.043061 0.397995 11.00000 0.04100 0.04152 =
0.03850 -0.02524 -0.01320 -0.00759
AFIX 43
H45 2 0.426076 -0.055263 0.361041 11.00000 -1.20000
AFIX 0
C46 1 0.436228 -0.093882 0.456960 11.00000 0.03541 0.02943 =
0.05135 -0.01882 -0.01377 -0.00599
AFIX 43
H46 2 0.406509 -0.140641 0.460987 11.00000 -1.20000
AFIX 0
C47 1 0.468763 -0.076521 0.511719 11.00000 0.02080 0.02489 =
0.04911 -0.01604 -0.00580 -0.00347
C48 1 0.516589 -0.006762 0.502248 11.00000 0.02316 0.02850 =
0.02875 -0.00309 0.00218 0.00508
C49 1 0.473143 -0.112462 0.579419 11.00000 0.03000 0.02718 =
0.05133 -0.00559 -0.01131 -0.00847
AFIX 43
H49 2 0.446283 -0.160346 0.601185 11.00000 -1.20000
AFIX 0
C50 1 0.521813 -0.066876 0.607046 11.00000 0.03454 0.03018 =
0.03737 0.00193 -0.00984 -0.00438
AFIX 43
H50 2 0.535049 -0.077932 0.651844 11.00000 -1.20000
AFIX 0

MOLE 3
O5 4 0.175486 0.742441 0.023592 11.00000 0.07578 0.03154 =
0.02896 -0.00725 -0.00760 0.00655
O6 4 0.231506 0.619087 0.050034 11.00000 0.03920 0.03321 =
0.04111 -0.01763 -0.00949 0.00208

C51 1 0.217293 0.679182 0.063357 11.00000 0.03391 0.03289 =
0.03665 -0.01573 0.00320 0.00538
C52 1 0.258445 0.677847 0.128189 11.00000 0.01923 0.03660 =
0.02750 -0.01771 0.00816 -0.00421
C53 1 0.245217 0.744566 0.144219 11.00000 0.05811 0.03288 =
0.04441 -0.00951 0.01938 -0.01483
AFIX 43
H53 2 0.202650 0.789839 0.115338 11.00000 -1.20000
AFIX 0
C54 1 0.296254 0.742399 0.203597 11.00000 0.08061 0.06260 =
0.03764 -0.03008 0.02554 -0.05415
AFIX 43
H54 2 0.291532 0.786852 0.214586 11.00000 -1.20000
AFIX 0
C55 1 0.353285 0.676334 0.246241 11.00000 0.05262 0.08610 =
0.03230 -0.02052 -0.00303 -0.02752
AFIX 43
H55 2 0.386862 0.675540 0.286516 11.00000 -1.20000
AFIX 0
C56 1 0.361830 0.612114 0.231008 11.00000 0.04709 0.06852 =
0.02977 -0.01666 -0.01617 0.00591
AFIX 43
H56 2 0.399543 0.566624 0.260862 11.00000 -1.20000
AFIX 0
C57 1 0.316050 0.613420 0.172768 11.00000 0.02589 0.03379 =
0.04203 -0.00793 -0.00358 -0.00053
AFIX 43
H57 2 0.324138 0.568325 0.162545 11.00000 -1.20000
AFIX 0

MOLE 4
O7 4 0.462446 0.739276 0.417275 11.00000 0.03523 0.03243 =
0.02608 -0.00462 0.00041 -0.00920
O8 4 0.617560 0.639937 0.403155 11.00000 0.04345 0.02670 =
0.04540 -0.01372 0.01173 -0.00464

C58 1 0.562152 0.707846 0.384094 11.00000 0.02331 0.03344 =
0.02708 -0.02202 0.00581 -0.00704
C59 1 0.621737 0.751472 0.318398 11.00000 0.03988 0.03100 =
0.01819 -0.00490 -0.01137 -0.01555
C60 1 0.746059 0.721868 0.282804 11.00000 0.02792 0.05082 =
0.03534 -0.02856 0.00615 -0.01699
AFIX 43
H60 2 0.792842 0.672135 0.299195 11.00000 -1.20000
AFIX 0
C61 1 0.802055 0.765054 0.223153 11.00000 0.03690 0.06844 =
0.03991 -0.02919 0.00359 -0.02069
AFIX 43
H61 2 0.889514 0.744910 0.199676 11.00000 -1.20000
AFIX 0
C62 1 0.732194 0.837341 0.197193 11.00000 0.04637 0.06563 =
0.02004 -0.00327 0.00301 -0.02636
AFIX 43
H62 2 0.771091 0.866412 0.156298 11.00000 -1.20000
AFIX 0
C63 1 0.605892 0.866025 0.231707 11.00000 0.04540 0.04640 =
0.04278 -0.00353 -0.01843 -0.00712
AFIX 43
H63 2 0.555247 0.914841 0.214066 11.00000 -1.20000
AFIX 0
C64 1 0.551968 0.823834 0.292370 11.00000 0.03479 0.04657 =
0.03636 -0.01048 -0.00313 -0.01991
AFIX 43
H64 2 0.466592 0.844642 0.316290 11.00000 -1.20000
AFIX 0

MOLE 5
O9 4 0.589283 0.233377 0.530388 11.00000 0.08928 0.03102 =
0.01927 -0.00267 -0.01037 0.00978
O10 4 0.703101 0.116491 0.555680 11.00000 0.03998 0.02518 =
0.03090 -0.00816 -0.01264 0.00032

C65 1 0.667721 0.178027 0.566774 11.00000 0.04342 0.02270 =
0.02270 -0.00961 -0.00421 -0.00747
C66 1 0.722764 0.186150 0.628109 11.00000 0.02686 0.03867 =
0.01459 -0.00699 0.00870 -0.01988
C67 1 0.803432 0.127305 0.670608 11.00000 0.04186 0.04877 =
0.01846 -0.00401 -0.00196 -0.00529
AFIX 43
H67 2 0.818473 0.079904 0.664252 11.00000 -1.20000
AFIX 0
C68 1 0.863296 0.137887 0.723414 11.00000 0.02848 0.08537 =
0.03577 -0.00158 -0.00369 0.00195
AFIX 43
H68 2 0.915685 0.097211 0.754414 11.00000 -1.20000
AFIX 0
C69 1 0.846098 0.208225 0.730597 11.00000 0.05220 0.09010 =
0.04197 -0.03966 0.00442 -0.03233
AFIX 43
H69 2 0.890351 0.215717 0.765716 11.00000 -1.20000
AFIX 0
C70 1 0.766698 0.266036 0.687849 11.00000 0.06741 0.07244 =
0.05110 -0.04483 0.01930 -0.03688
AFIX 43
H70 2 0.755062 0.313886 0.693084 11.00000 -1.20000
AFIX 0
C71 1 0.702554 0.255365 0.636558 11.00000 0.04290 0.03720 =
0.02866 -0.01416 0.01500 -0.02276
AFIX 43
H71 2 0.644584 0.295671 0.607141 11.00000 -1.20000
AFIX 0

MOLE 6
O11 4 -0.027484 0.241116 0.924030 11.00000 0.03646 0.03605 =
0.02771 -0.01210 0.00741 -0.00050
O12 4 0.125310 0.141780 0.905940 11.00000 0.04551 0.03556 =
0.04494 -0.00179 0.01580 -0.00223
C72 1 0.070032 0.210003 0.889658 11.00000 0.02992 0.03243 =
0.02985 -0.00525 -0.00176 -0.01813
C73 1 0.126229 0.255952 0.822793 11.00000 0.02774 0.03035 =
0.03476 -0.02011 0.00718 -0.01289
C74 1 0.247685 0.228927 0.785898 11.00000 0.02892 0.04769 =
0.03175 -0.00796 -0.00502 -0.00482
AFIX 43
H74 2 0.296478 0.179406 0.801496 11.00000 -1.20000
AFIX 0
C75 1 0.300419 0.272046 0.726723 11.00000 0.02665 0.07163 =
0.03862 -0.01604 0.00839 -0.01309
AFIX 43
H75 2 0.386336 0.252137 0.702415 11.00000 -1.20000
AFIX 0
C76 1 0.230665 0.343940 0.701888 11.00000 0.04823 0.08166 =
0.03123 0.00089 -0.00643 -0.03237
AFIX 43
H76 2 0.268268 0.373799 0.661118 11.00000 -1.20000
AFIX 0
C77 1 0.104266 0.371343 0.738083 11.00000 0.04806 0.05210 =
0.03413 0.00230 -0.00283 -0.01844
AFIX 43
H77 2 0.050820 0.419805 0.721383 11.00000 -1.20000
AFIX 0
C78 1 0.056606 0.328153 0.798183 11.00000 0.03357 0.03952 =
0.04342 -0.02698 0.00678 -0.01519
AFIX 43
H78 2 -0.026278 0.348338 0.823529 11.00000 -1.20000
AFIX 0

MOLE 7
N15 3 0.961648 0.816726 0.424416 11.00000 0.01997 0.02373 =
0.04594 -0.00779 -0.00548 0.00245
C79 1 0.924224 0.858315 0.355311 11.00000 0.02781 0.03474 =
0.04100 -0.01233 -0.00755 -0.00646
AFIX 23
H79A 2 0.839428 0.899993 0.356001 11.00000 -1.20000
H79B 2 0.881051 0.825042 0.336733 11.00000 -1.20000
AFIX 0
C80 1 1.065749 0.888415 0.310792 11.00000 0.02212 0.03525 =
0.04600 -0.00485 -0.00426 -0.00080
AFIX 23
H80A 2 1.111955 0.920807 0.329378 11.00000 -1.20000
H80B 2 1.149204 0.847007 0.307745 11.00000 -1.20000
AFIX 0
C81 1 1.015335 0.931574 0.243705 11.00000 0.04711 0.06533 =
0.03057 0.00463 -0.01451 -0.01221
AFIX 23
H81A 2 0.929982 0.972213 0.246927 11.00000 -1.20000
H81B 2 0.971385 0.898828 0.224782 11.00000 -1.20000
AFIX 0
C82 1 1.155685 0.963459 0.199223 11.00000 0.04141 0.05499 =
0.03248 0.00990 -0.00026 -0.01107
AFIX 137
H82A 2 1.198425 0.996466 0.217533 11.00000 -1.50000
H82B 2 1.119049 0.991060 0.156462 11.00000 -1.50000
H82C 2 1.239404 0.923256 0.195207 11.00000 -1.50000
AFIX 0
C83 1 1.027995 0.865467 0.456178 11.00000 0.02490 0.03315 =
0.04239 -0.01515 -0.00315 -0.00121
AFIX 23
H83A 2 1.048801 0.836563 0.501228 11.00000 -1.20000
H83B 2 1.131720 0.877892 0.433089 11.00000 -1.20000
AFIX 0
C84 1 0.923042 0.935668 0.457308 11.00000 0.02376 0.04672 =
0.05164 -0.01399 0.00322 0.00067
AFIX 23
H84A 2 0.817570 0.924148 0.479073 11.00000 -1.20000
H84B 2 0.906468 0.966484 0.412403 11.00000 -1.20000
AFIX 0
C85 1 0.996270 0.979189 0.492806 11.00000 0.03581 0.04305 =
0.03626 -0.01732 0.00536 0.00460
AFIX 23
H85A 2 1.105029 0.987166 0.472848 11.00000 -1.20000
H85B 2 0.931462 1.028129 0.486710 11.00000 -1.20000
AFIX 0
C86 1 1.006169 0.941766 0.564202 11.00000 0.05599 0.04916 =
0.03556 -0.01742 -0.00620 -0.00390
AFIX 137
H86A 2 0.901146 0.928734 0.583650 11.00000 -1.50000
H86B 2 1.039955 0.975227 0.584575 11.00000 -1.50000
H86C 2 1.083842 0.897014 0.570787 11.00000 -1.50000
AFIX 0
C87 1 0.808144 0.792591 0.462158 11.00000 0.02505 0.04007 =
0.04797 -0.01895 -0.00018 -0.00619
AFIX 23
H87A 2 0.724331 0.835884 0.454441 11.00000 -1.20000
H87B 2 0.773985 0.756129 0.444628 11.00000 -1.20000
AFIX 0
C88 1 0.817141 0.759136 0.534488 11.00000 0.02611 0.04135 =
0.05326 -0.00572 -0.00159 -0.01473
AFIX 23
H88A 2 0.811895 0.798749 0.555161 11.00000 -1.20000
H88B 2 0.919966 0.726809 0.543476 11.00000 -1.20000
AFIX 0
C89 1 0.678944 0.714362 0.562741 11.00000 0.03139 0.03918 =
0.03589 -0.00620 -0.00143 -0.00467
AFIX 23
H89A 2 0.577131 0.745371 0.549064 11.00000 -1.20000
H89B 2 0.691428 0.671695 0.545390 11.00000 -1.20000
AFIX 0
C90 1 0.672062 0.686806 0.636371 11.00000 0.04420 0.04644 =
0.05428 0.01078 -0.01509 -0.00875
AFIX 137
H90A 2 0.768159 0.652197 0.650044 11.00000 -1.50000
H90B 2 0.577420 0.661869 0.652721 11.00000 -1.50000
H90C 2 0.666185 0.728650 0.653649 11.00000 -1.50000
AFIX 0
C91 1 1.083679 0.749256 0.426170 11.00000 0.02931 0.02383 =
0.02849 -0.00036 -0.00629 -0.00618
AFIX 23
H91A 2 1.186917 0.766060 0.406454 11.00000 -1.20000
H91B 2 1.098725 0.721430 0.471953 11.00000 -1.20000
AFIX 0
C92 1 1.043990 0.697016 0.392357 11.00000 0.02579 0.04158 =
0.03703 -0.01202 -0.00939 -0.00231
AFIX 23
H92A 2 0.931714 0.688015 0.404538 11.00000 -1.20000
H92B 2 1.055489 0.719729 0.344996 11.00000 -1.20000
AFIX 0
C93 1 1.152814 0.624706 0.410437 11.00000 0.04274 0.02635 =
0.03644 0.00052 -0.01291 -0.00587
AFIX 23
H93A 2 1.146859 0.604070 0.458075 11.00000 -1.20000
H93B 2 1.264230 0.633668 0.395691 11.00000 -1.20000
AFIX 0
C94 1 1.109629 0.568822 0.381001 11.00000 0.04890 0.03125 =
0.05891 -0.01188 -0.01093 -0.00550
AFIX 137
H94A 2 1.003343 0.556049 0.398748 11.00000 -1.50000
H94B 2 1.188203 0.524389 0.391282 11.00000 -1.50000
H94C 2 1.109502 0.590000 0.333995 11.00000 -1.50000
AFIX 0

MOLE 8

N16 3 0.089418 0.275975 0.441894 11.00000 0.01464 0.04359 =
0.02905 -0.00277 -0.00003 0.00438
C95 1 -0.032569 0.326223 0.470613 11.00000 0.02699 0.05393 =
0.03017 -0.00377 -0.00515 -0.00134
AFIX 23
H95A 2 -0.109132 0.296010 0.500578 11.00000 -1.20000
H95B 2 -0.093039 0.361506 0.435261 11.00000 -1.20000
AFIX 0
C96 1 0.034036 0.369754 0.506933 11.00000 0.02060 0.07000 =
0.03229 -0.01132 0.00097 -0.00266
AFIX 23
H96A 2 0.077004 0.335852 0.547265 11.00000 -1.20000
H96B 2 0.122376 0.394615 0.480006 11.00000 -1.20000
AFIX 0
C97 1 -0.096643 0.426769 0.523053 11.00000 0.04068 0.05546 =
0.02515 -0.00695 -0.00012 -0.01788
AFIX 23
H97A 2 -0.138409 0.460366 0.482371 11.00000 -1.20000
H97B 2 -0.185504 0.401376 0.548918 11.00000 -1.20000
AFIX 0
C98 1 -0.041066 0.471774 0.560103 11.00000 0.06364 0.08081 =
0.04529 -0.02500 -0.00603 -0.02121
AFIX 137
H98A 2 -0.019719 0.440610 0.603926 11.00000 -1.50000
H98B 2 -0.124197 0.512832 0.562384 11.00000 -1.50000
H98C 2 0.056799 0.491096 0.538054 11.00000 -1.50000
AFIX 0
C99 1 0.191742 0.222775 0.492583 11.00000 0.01626 0.07895 =
0.03306 -0.00527 0.00417 0.01620
AFIX 23
H99A 2 0.272085 0.192583 0.471282 11.00000 -1.20000
H99B 2 0.250133 0.251426 0.510824 11.00000 -1.20000
AFIX 0
C100 1 0.103636 0.171898 0.547261 11.00000 0.04029 0.06739 =
0.03792 -0.00296 0.00263 0.01815
AFIX 23
H10V 2 0.039727 0.145336 0.529103 11.00000 -1.20000
H10W 2 0.028523 0.201729 0.570677 11.00000 -1.20000
AFIX 0
C101 1 0.212768 0.114981 0.595837 11.00000 0.04027 0.08762 =
0.04674 -0.01726 0.00460 0.02517
AFIX 23
H10T 2 0.149971 0.076566 0.623791 11.00000 -1.20000
H10U 2 0.299476 0.090806 0.571805 11.00000 -1.20000
AFIX 0
C102 1 0.283425 0.148100 0.636670 11.00000 0.05240 0.15143 =
0.08704 -0.06702 -0.01605 -0.02457
AFIX 137
H10Q 2 0.352736 0.183349 0.609572 11.00000 -1.50000
H10R 2 0.346406 0.109369 0.668249 11.00000 -1.50000
H10S 2 0.198247 0.173667 0.659418 11.00000 -1.50000
AFIX 0
C103 1 -0.002014 0.234030 0.411544 11.00000 0.03757 0.04519 =
0.03072 0.00074 -0.00034 -0.01527
AFIX 23
H10H 2 -0.079874 0.209119 0.445179 11.00000 -1.20000
H10I 2 -0.063857 0.270597 0.377329 11.00000 -1.20000
AFIX 0
C104 1 0.095422 0.176528 0.382098 11.00000 0.02721 0.03229 =
0.04616 0.00608 0.00544 0.01175
AFIX 23
H10F 2 0.183119 0.198506 0.352197 11.00000 -1.20000
H10G 2 0.143307 0.134667 0.416771 11.00000 -1.20000
AFIX 0
C105 1 -0.010267 0.149157 0.345763 11.00000 0.04448 0.02939 =
0.06725 -0.00427 -0.01280 0.00209
AFIX 23
H10L 2 -0.061805 0.191498 0.312487 11.00000 -1.20000
H10M 2 -0.095428 0.125592 0.376173 11.00000 -1.20000
AFIX 0
C106 1 0.085002 0.093904 0.313415 11.00000 0.05404 0.03865 =
0.06530 -0.00697 0.00400 0.00370
AFIX 137
H10N 2 0.177104 0.115037 0.287334 11.00000 -1.50000
H10O 2 0.016947 0.082493 0.285533 11.00000 -1.50000
H10P 2 0.122185 0.048670 0.346588 11.00000 -1.50000
AFIX 0
C107 1 0.198427 0.320976 0.389791 11.00000 0.01736 0.06246 =
0.04055 -0.01353 -0.00662 -0.00869
AFIX 23
H10J 2 0.271584 0.287003 0.369851 11.00000 -1.20000
H10K 2 0.264554 0.343729 0.410694 11.00000 -1.20000
AFIX 0
C108 1 0.114434 0.382005 0.335881 11.00000 0.02757 0.03807 =
0.03744 -0.01133 -0.00671 -0.00546
AFIX 23
H10B 2 0.023070 0.364127 0.324034 11.00000 -1.20000
H10C 2 0.072608 0.425142 0.351552 11.00000 -1.20000
AFIX 0
C109 1 0.229919 0.404861 0.276673 11.00000 0.03335 0.05027 =
0.04014 0.00783 -0.00937 -0.00835
AFIX 23
H10D 2 0.328731 0.414831 0.290293 11.00000 -1.20000
H10E 2 0.181334 0.451159 0.246681 11.00000 -1.20000
AFIX 0
C110 1 0.273222 0.346639 0.240948 11.00000 0.06317 0.09022 =
0.02281 -0.00288 0.00730 0.00746
AFIX 137
H11P 2 0.335275 0.303057 0.268185 11.00000 -1.50000
H11Q 2 0.336838 0.366557 0.200650 11.00000 -1.50000
H11R 2 0.175374 0.332898 0.231057 11.00000 -1.50000
AFIX 0

MOLE 9

N17 3 0.612811 0.803615 0.942104 11.00000 0.02819 0.04606 =
0.04537 -0.00667 -0.00065 -0.01042
C111 1 0.483314 0.849697 0.973427 11.00000 0.01841 0.05375 =
0.05702 -0.00252 0.00243 0.00985
AFIX 23
H11S 2 0.408632 0.878558 0.940400 11.00000 -1.20000
H11T 2 0.422204 0.815685 1.007840 11.00000 -1.20000
AFIX 0
C112 1 0.540688 0.902690 1.002738 11.00000 0.03317 0.06107 =
0.04592 -0.00513 -0.00780 -0.01524
AFIX 23
H11C 2 0.604537 0.874399 1.039692 11.00000 -1.20000
H11D 2 0.609910 0.934463 0.970067 11.00000 -1.20000
AFIX 0
C113 1 0.403097 0.949135 1.024999 11.00000 0.03589 0.05306 =
0.07179 -0.01349 0.00101 -0.00515
AFIX 23
H11E 2 0.334939 0.916757 1.057636 11.00000 -1.20000
H11F 2 0.338680 0.976096 0.987894 11.00000 -1.20000
AFIX 0
C114 1 0.450492 1.005245 1.054584 11.00000 0.06644 0.07419 =
0.05101 -0.02580 -0.00646 -0.02846
AFIX 137
H11U 2 0.524735 1.035110 1.023901 11.00000 -1.50000
H11V 2 0.502104 0.978983 1.094661 11.00000 -1.50000
H11W 2 0.354776 1.037325 1.064004 11.00000 -1.50000
AFIX 0
C115 1 0.705642 0.849339 0.884885 11.00000 0.02754 0.06983 =
0.03877 -0.00652 -0.00413 -0.01587
AFIX 23
H11N 2 0.785812 0.815662 0.867181 11.00000 -1.20000
H11O 2 0.764441 0.880311 0.900344 11.00000 -1.20000
AFIX 0
C116 1 0.607124 0.899257 0.830208 11.00000 0.03768 0.05442 =
0.05701 -0.00662 -0.01646 -0.01191
AFIX 23
H11A 2 0.547911 0.941981 0.843064 11.00000 -1.20000
H11B 2 0.528753 0.871865 0.820750 11.00000 -1.20000
AFIX 0
C117 1 0.720153 0.926110 0.769562 11.00000 0.06236 0.08002 =
0.04111 0.01055 -0.01532 -0.03183
AFIX 23
H11G 2 0.661480 0.967357 0.737600 11.00000 -1.20000
H11H 2 0.809860 0.944892 0.781649 11.00000 -1.20000
AFIX 0
C118 1 0.787055 0.864784 0.738393 11.00000 0.05741 0.14360 =
0.04126 -0.00913 -0.01234 0.01115
AFIX 137
H11K 2 0.866789 0.829863 0.765263 11.00000 -1.50000
H11L 2 0.837024 0.886362 0.695277 11.00000 -1.50000
H11M 2 0.700065 0.838976 0.734739 11.00000 -1.50000
AFIX 0
C119 1 0.528303 0.750512 0.921557 11.00000 0.03084 0.03122 =
0.04355 0.00151 0.00569 0.01007
AFIX 23
H11I 2 0.470420 0.721036 0.960410 11.00000 -1.20000
H11J 2 0.447402 0.780232 0.891511 11.00000 -1.20000
AFIX 0
C120 1 0.631829 0.698023 0.889539 11.00000 0.03663 0.04824 =
0.05206 -0.00196 0.00226 -0.00293
AFIX 23
H12G 2 0.695193 0.659525 0.921992 11.00000 -1.20000
H12H 2 0.706816 0.725063 0.855893 11.00000 -1.20000
AFIX 0
C121 1 0.527045 0.662089 0.858821 11.00000 0.04990 0.03268 =
0.06554 -0.00844 0.01831 0.00517
AFIX 23
H12Q 2 0.451088 0.636506 0.892968 11.00000 -1.20000
H12R 2 0.463684 0.701452 0.827003 11.00000 -1.20000
AFIX 0
C122 1 0.617285 0.606999 0.824935 11.00000 0.05818 0.06065 =
0.06896 -0.00794 0.01340 -0.00290
AFIX 137
H12I 2 0.688282 0.632223 0.789199 11.00000 -1.50000
H12J 2 0.540817 0.585870 0.808032 11.00000 -1.50000
H12K 2 0.680612 0.567582 0.855847 11.00000 -1.50000
AFIX 0
C123 1 0.737344 0.759680 0.988843 11.00000 0.01789 0.06535 =
0.04722 0.00397 0.00065 0.00180
AFIX 23
H12U 2 0.817574 0.730806 0.966271 11.00000 -1.20000
H12V 2 0.792997 0.794657 1.000511 11.00000 -1.20000
AFIX 0
C124 1 0.672937 0.707435 1.050544 11.00000 0.02519 0.06127 =
0.06356 -0.00711 0.00138 0.01718
AFIX 23
H12S 2 0.624185 0.669043 1.040825 11.00000 -1.20000
H12T 2 0.591389 0.734487 1.074230 11.00000 -1.20000
AFIX 0
C125 1 0.818990 0.672533 1.090824 11.00000 0.06524 0.03779 =
0.04647 0.00468 0.00103 0.00959
AFIX 23
H12O 2 0.903790 0.650932 1.064200 11.00000 -1.20000
H12P 2 0.861349 0.711544 1.102251 11.00000 -1.20000
AFIX 0
C126 1 0.780091 0.615582 1.149765 11.00000 0.05561 0.06058 =
0.05273 -0.01318 0.00173 -0.00435
AFIX 137
H12L 2 0.701692 0.637377 1.177726 11.00000 -1.50000
H12M 2 0.877082 0.593555 1.172428 11.00000 -1.50000
H12N 2 0.735304 0.577464 1.138834 11.00000 -1.50000
AFIX 0

MOLE 10

N18 3 0.474041 0.323641 0.926237 11.00000 0.01823 0.05169 =
0.04017 -0.01034 0.00021 -0.00812
C127 1 0.542325 0.369555 0.959381 11.00000 0.01935 0.04312 =
0.03810 -0.00294 -0.00137 -0.00484
AFIX 23
H12A 2 0.646140 0.381969 0.936380 11.00000 -1.20000
H12B 2 0.563499 0.338997 1.003963 11.00000 -1.20000
AFIX 0
C128 1 0.437560 0.441151 0.962862 11.00000 0.02909 0.03862 =
0.05680 -0.02048 -0.00072 0.00380
AFIX 23
H12C 2 0.420537 0.473646 0.918525 11.00000 -1.20000
H12D 2 0.332076 0.429810 0.984731 11.00000 -1.20000
AFIX 0
C129 1 0.513885 0.480929 0.999325 11.00000 0.04534 0.03610 =
0.05632 -0.00776 0.00711 0.01564
AFIX 23
H12E 2 0.454949 0.531139 0.992808 11.00000 -1.20000
H12F 2 0.624865 0.485930 0.980823 11.00000 -1.20000
AFIX 0
C130 1 0.516515 0.442032 1.072092 11.00000 0.07058 0.05847 =
0.04882 -0.01890 -0.00117 0.00071
AFIX 137
H13Z 2 0.593800 0.397109 1.079433 11.00000 -1.50000
H13V 2 0.410113 0.429189 1.089550 11.00000 -1.50000
H13W 2 0.547314 0.474948 1.093781 11.00000 -1.50000
AFIX 0
C131 1 0.317902 0.298013 0.963635 11.00000 0.02244 0.05449 =
0.04433 -0.00278 -0.00275 -0.00438
AFIX 23
H13E 2 0.235410 0.341581 0.959347 11.00000 -1.20000
H13F 2 0.280564 0.264815 0.943255 11.00000 -1.20000
AFIX 0
C132 1 0.332438 0.258189 1.035147 11.00000 0.03153 0.05063 =
0.04399 -0.01499 0.00658 -0.01562
AFIX 23
H13L 2 0.433994 0.224315 1.041081 11.00000 -1.20000
H13M 2 0.333211 0.294436 1.058979 11.00000 -1.20000
AFIX 0
C133 1 0.193472 0.215050 1.061601 11.00000 0.03968 0.03369 =
0.06712 -0.00952 -0.00696 -0.00792
AFIX 23
H13C 2 0.201558 0.174987 1.041253 11.00000 -1.20000
H13D 2 0.092763 0.248033 1.049658 11.00000 -1.20000
AFIX 0
C134 1 0.186939 0.181859 1.134622 11.00000 0.06223 0.05398 =
0.04155 -0.00059 -0.00557 -0.01790
AFIX 137
H13P 2 0.286687 0.149461 1.146873 11.00000 -1.50000
H13Q 2 0.097047 0.153333 1.148845 11.00000 -1.50000
H13R 2 0.172875 0.221396 1.155205 11.00000 -1.50000
AFIX 0
C135 1 0.598361 0.257309 0.924736 11.00000 0.02707 0.03460 =
0.05422 -0.01502 -0.00638 0.00262
AFIX 23
H13A 2 0.698919 0.275364 0.902857 11.00000 -1.20000
H13B 2 0.619951 0.228635 0.969766 11.00000 -1.20000
AFIX 0
C136 1 0.552334 0.206164 0.891123 11.00000 0.02961 0.04410 =
0.04700 -0.00939 -0.01208 -0.00756
AFIX 23
H13J 2 0.446051 0.191950 0.909293 11.00000 -1.20000
H13K 2 0.545279 0.232133 0.844500 11.00000 -1.20000
AFIX 0
C137 1 0.673645 0.137778 0.899565 11.00000 0.04888 0.04387 =
0.05074 -0.01588 -0.01114 -0.00368
AFIX 23
H13N 2 0.684957 0.113243 0.946197 11.00000 -1.20000
H13O 2 0.778722 0.151772 0.879304 11.00000 -1.20000
AFIX 0
C138 1 0.622382 0.084245 0.868652 11.00000 0.04620 0.03894 =
0.05032 -0.00628 -0.00991 -0.00528
AFIX 137
H13S 2 0.523696 0.066605 0.891558 11.00000 -1.50000
H13T 2 0.706616 0.042310 0.871433 11.00000 -1.50000
H13U 2 0.604043 0.109578 0.823189 11.00000 -1.50000
AFIX 0
C139 1 0.429833 0.369015 0.858164 11.00000 0.01736 0.03793 =
0.04200 0.00032 -0.01718 0.00836
AFIX 23
H13H 2 0.382318 0.337884 0.838631 11.00000 -1.20000
H13I 2 0.347609 0.410813 0.861333 11.00000 -1.20000
AFIX 0
C140 1 0.570629 0.398968 0.813735 11.00000 0.02640 0.04685 =
0.03260 -0.00723 -0.00756 -0.00148
AFIX 23
H14A 2 0.623572 0.427523 0.834100 11.00000 -1.20000
H14B 2 0.649379 0.357534 0.806994 11.00000 -1.20000
AFIX 0
C141 1 0.514635 0.448040 0.749114 11.00000 0.03725 0.06131 =
0.05419 -0.00622 -0.00942 -0.00865
AFIX 23
H14D 2 0.461007 0.419156 0.729324 11.00000 -1.20000
H14E 2 0.435172 0.488988 0.756383 11.00000 -1.20000
AFIX 0
C142 1 0.649207 0.479656 0.702667 11.00000 0.05534 0.05413 =
0.05956 0.00266 -0.01308 -0.00879
AFIX 137
H14F 2 0.706399 0.506198 0.722816 11.00000 -1.50000
H14G 2 0.605495 0.513657 0.663157 11.00000 -1.50000
H14H 2 0.723007 0.439619 0.691904 11.00000 -1.50000

HKLF 4

REM 2011jh0050 in P1
REM R1 = 0.0951 for 9835 Fo > 4sig(Fo) and 0.1110 for all 11728 data
REM 1565 parameters refined using 24 restraints

END

WGHT 0.0530 2.3849
REM Highest difference peak 0.377, deepest hole -0.222, 1-sigma level 0.051
Q1 1 0.0689 0.7247 0.0344 11.00000 0.05 0.37
Q2 1 0.6976 0.7030 0.9970 11.00000 0.05 0.34
Q3 1 0.7098 0.6034 1.0865 11.00000 0.05 0.33
Q4 1 0.0987 0.0792 0.9126 11.00000 0.05 0.31
Q5 1 0.2166 0.2809 0.4969 11.00000 0.05 0.30
Q6 1 0.1654 0.2215 0.5492 11.00000 0.05 0.29
Q7 1 0.1470 0.3243 0.4359 11.00000 0.05 0.29
Q8 1 0.6984 0.2375 0.5104 11.00000 0.05 0.28
Q9 1 0.3009 0.1735 0.5852 11.00000 0.05 0.26
Q10 1 0.7219 0.8014 0.8828 11.00000 0.05 0.26
Q11 1 1.0242 0.8401 0.0679 11.00000 0.05 0.26
Q12 1 0.4489 0.9539 1.0679 11.00000 0.05 0.25
Q13 1 0.6286 0.8015 0.3241 11.00000 0.05 0.24
Q14 1 0.0841 0.3330 0.4450 11.00000 0.05 0.24
Q15 1 0.9817 0.9622 -0.0365 11.00000 0.05 0.24
Q16 1 0.5278 0.4589 0.4660 11.00000 0.05 0.24
Q17 1 0.2774 0.2608 0.4859 11.00000 0.05 0.23
Q18 1 0.6340 0.3596 0.3540 11.00000 0.05 0.23
Q19 1 -0.0839 0.5218 0.5638 11.00000 0.05 0.23
Q20 1 0.5949 0.5769 0.4172 11.00000 0.05 0.23

;


data_2011jh0060
_database_code_depnum_ccdc_archive 'CCDC 889035'
#TrackingRef 'Combined_0003_0050_0060_0070_mel.cif'

#Local Code

_audit_creation_method           SHELXL-97

_chemical_compound_source        'Jenny Hiscock'
_database_code_CSD               11JH060
_database_code_depnum_ccdc_archive ?


_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H21 N7 O2, 2(C16 H36 N), 2(C7 H5 O2), H2 O'
_chemical_formula_sum            'C72 H105 N9 O7'
_chemical_formula_weight         1208.65

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   Pn

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

_cell_length_a                   21.771(11)
_cell_length_b                   8.336(4)
_cell_length_c                   21.888(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.815(5)
_cell_angle_gamma                90.00
_cell_volume                     3446(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12050
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.3

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9895
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52696
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             52696
_reflns_number_gt                41698
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'

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

The structure was refined using an HKLF 5 format data file produced using
PLATON (A. L. Spek, Acta Crystallogr., Sect A 1990, 46, C34.) 2 TWIN laws
were applied with BASF parameters refining to: 1- (0.17209 + 0.07214)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+1.9930P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00339(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         52696
_refine_ls_number_parameters     811
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.005
_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 -0.14522(13) -0.0434(3) 0.75587(15) 0.0380(7) Uani 1 1 d . . .
O2 O 0.00981(14) -0.2618(4) 0.46401(14) 0.0459(8) Uani 1 1 d . . .
N1 N 0.09611(17) 0.0280(4) 0.96122(17) 0.0366(8) Uani 1 1 d . . .
H901 H 0.1063 0.0391 0.9273 0.044 Uiso 1 1 calc R . .
N2 N -0.02578(16) -0.0867(3) 0.82940(16) 0.0281(7) Uani 1 1 d . . .
H902 H 0.0151 -0.0980 0.8308 0.034 Uiso 1 1 calc R . .
N3 N -0.06943(16) -0.0768(3) 0.71085(16) 0.0289(7) Uani 1 1 d . . .
H903 H -0.0264 -0.1087 0.7228 0.035 Uiso 1 1 calc R . .
N4 N -0.03847(15) -0.1724(3) 0.59766(16) 0.0269(7) Uani 1 1 d . . .
H904 H -0.0044 -0.2113 0.6376 0.032 Uiso 1 1 calc R . .
N5 N 0.06638(14) -0.3314(3) 0.58362(15) 0.0254(7) Uani 1 1 d . . .
N6 N 0.18054(15) -0.4501(3) 0.64157(15) 0.0273(7) Uani 1 1 d . . .
N7 N 0.13686(15) -0.4008(3) 0.52724(16) 0.0279(7) Uani 1 1 d . . .
H907 H 0.1083 -0.3713 0.4834 0.033 Uiso 1 1 calc R . .
C1 C 0.1396(2) 0.0747(5) 1.0319(2) 0.0449(11) Uani 1 1 d . . .
H1 H 0.1849 0.1233 1.0507 0.054 Uiso 1 1 calc R . .
C2 C 0.1062(2) 0.0389(5) 1.0690(2) 0.0483(12) Uani 1 1 d . . .
H2 H 0.1242 0.0592 1.1176 0.058 Uiso 1 1 calc R . .
C3 C 0.0394(2) -0.0345(5) 1.0224(2) 0.0432(11) Uani 1 1 d . . .
C4 C -0.0192(2) -0.0929(5) 1.0278(2) 0.0494(12) Uani 1 1 d . . .
H4A H -0.0173 -0.0958 1.0720 0.059 Uiso 1 1 calc R . .
C5 C -0.0785(3) -0.1452(5) 0.9679(2) 0.0491(12) Uani 1 1 d . . .
H5 H -0.1179 -0.1821 0.9715 0.059 Uiso 1 1 calc R . .
C6 C -0.0831(2) -0.1462(5) 0.9009(2) 0.0362(10) Uani 1 1 d . . .
H6 H -0.1247 -0.1851 0.8609 0.043 Uiso 1 1 calc R . .
C7 C -0.0269(2) -0.0903(4) 0.8934(2) 0.0359(10) Uani 1 1 d . . .
C8 C 0.03480(19) -0.0382(5) 0.9542(2) 0.0309(9) Uani 1 1 d . . .
C9 C -0.08764(19) -0.0657(4) 0.76306(19) 0.0262(8) Uani 1 1 d . . .
C10 C -0.11633(19) -0.0399(4) 0.6398(2) 0.0277(8) Uani 1 1 d . . .
C11 C -0.17921(19) 0.0487(4) 0.6146(2) 0.0299(9) Uani 1 1 d . . .
H11 H -0.1940 0.0841 0.6465 0.036 Uiso 1 1 calc R . .
C12 C -0.2207(2) 0.0858(4) 0.5422(2) 0.0348(10) Uani 1 1 d . . .
H12 H -0.2629 0.1462 0.5269 0.042 Uiso 1 1 calc R . .
C13 C -0.2029(2) 0.0386(5) 0.4934(2) 0.0393(10) Uani 1 1 d . . .
H13 H -0.2319 0.0654 0.4451 0.047 Uiso 1 1 calc R . .
C14 C -0.13958(19) -0.0519(5) 0.5168(2) 0.0330(9) Uani 1 1 d . . .
C15 C -0.10279(19) -0.1151(5) 0.4828(2) 0.0376(10) Uani 1 1 d . . .
H15 H -0.1181 -0.1087 0.4339 0.045 Uiso 1 1 calc R . .
C16 C -0.04220(19) -0.1857(4) 0.53284(19) 0.0287(9) Uani 1 1 d . . .
C17 C -0.09778(17) -0.0868(4) 0.58938(19) 0.0248(8) Uani 1 1 d . . .
C18 C 0.01402(18) -0.2648(5) 0.5235(2) 0.0326(9) Uani 1 1 d . . .
C19 C 0.12255(19) -0.3905(4) 0.58155(19) 0.0281(9) Uani 1 1 d . . .
C20 C 0.1852(2) -0.4666(5) 0.70968(19) 0.0352(10) Uani 1 1 d . . .
H20A H 0.1433 -0.4187 0.7079 0.053 Uiso 1 1 calc R . .
H20B H 0.2278 -0.4115 0.7455 0.053 Uiso 1 1 calc R . .
H20C H 0.1878 -0.5805 0.7217 0.053 Uiso 1 1 calc R . .
C21 C 0.23325(18) -0.4945(4) 0.62538(19) 0.0260(8) Uani 1 1 d . . .
C22 C 0.3003(2) -0.5541(4) 0.6688(2) 0.0313(9) Uani 1 1 d . . .
H22 H 0.3182 -0.5719 0.7176 0.038 Uiso 1 1 calc R . .
C23 C 0.3408(2) -0.5872(4) 0.6358(2) 0.0343(10) Uani 1 1 d . . .
H23 H 0.3874 -0.6283 0.6631 0.041 Uiso 1 1 calc R . .
C24 C 0.31349(19) -0.5604(4) 0.5633(2) 0.0335(9) Uani 1 1 d . . .
H24 H 0.3424 -0.5828 0.5431 0.040 Uiso 1 1 calc R . .
C25 C 0.24474(19) -0.5015(4) 0.5202(2) 0.0315(9) Uani 1 1 d . . .
H25 H 0.2257 -0.4857 0.4710 0.038 Uiso 1 1 calc R . .
C26 C 0.20596(19) -0.4674(4) 0.55396(19) 0.0256(8) Uani 1 1 d . . .
O3 O 0.10286(13) 0.0017(3) 0.83504(13) 0.0354(7) Uani 1 1 d . . .
O4 O 0.06671(12) -0.1742(3) 0.74621(12) 0.0278(6) Uani 1 1 d . . .
C27 C 0.10933(18) -0.0614(4) 0.78527(19) 0.0279(8) Uani 1 1 d . . .
C28 C 0.16467(18) -0.0050(4) 0.77005(18) 0.0236(8) Uani 1 1 d . . .
C29 C 0.21427(19) 0.1099(4) 0.81329(19) 0.0304(9) Uani 1 1 d . . .
H29 H 0.2113 0.1546 0.8517 0.036 Uiso 1 1 calc R . .
C30 C 0.2691(2) 0.1603(5) 0.8002(2) 0.0357(10) Uani 1 1 d . . .
H30 H 0.3020 0.2394 0.8294 0.043 Uiso 1 1 calc R . .
C31 C 0.27462(19) 0.0951(5) 0.7455(2) 0.0339(9) Uani 1 1 d . . .
H31 H 0.3124 0.1255 0.7380 0.041 Uiso 1 1 calc R . .
C32 C 0.22343(19) -0.0181(5) 0.70021(19) 0.0339(10) Uani 1 1 d . . .
H32 H 0.2256 -0.0613 0.6612 0.041 Uiso 1 1 calc R . .
C33 C 0.16940(18) -0.0654(4) 0.71396(19) 0.0274(8) Uani 1 1 d . . .
H33 H 0.1352 -0.1412 0.6837 0.033 Uiso 1 1 calc R . .
O5 O 0.09619(14) -0.3757(3) 0.38587(13) 0.0347(6) Uani 1 1 d . . .
O6 O 0.01828(13) -0.3363(3) 0.27127(13) 0.0326(6) Uani 1 1 d . . .
C34 C 0.0806(2) -0.3297(4) 0.3250(2) 0.0300(9) Uani 1 1 d . . .
C35 C 0.1384(2) -0.2595(4) 0.3139(2) 0.0294(9) Uani 1 1 d . . .
C36 C 0.2017(2) -0.2066(4) 0.3720(2) 0.0392(10) Uani 1 1 d . . .
H36 H 0.2076 -0.2147 0.4179 0.047 Uiso 1 1 calc R . .
C37 C 0.2565(2) -0.1420(5) 0.3637(3) 0.0580(15) Uani 1 1 d . . .
H37 H 0.2988 -0.1043 0.4031 0.070 Uiso 1 1 calc R . .
C38 C 0.2475(3) -0.1347(5) 0.2971(3) 0.0638(17) Uani 1 1 d . . .
H38 H 0.2848 -0.0933 0.2910 0.077 Uiso 1 1 calc R . .
C39 C 0.1852(3) -0.1864(5) 0.2378(3) 0.0580(15) Uani 1 1 d . . .
H39 H 0.1797 -0.1785 0.1921 0.070 Uiso 1 1 calc R . .
C40 C 0.1312(2) -0.2499(5) 0.2476(2) 0.0386(10) Uani 1 1 d . . .
H40 H 0.0888 -0.2870 0.2079 0.046 Uiso 1 1 calc R . .
N8 N 0.01668(17) 0.1834(3) 0.30906(17) 0.0317(7) Uani 1 1 d . . .
C41 C -0.0268(2) 0.3067(4) 0.3241(2) 0.0363(10) Uani 1 1 d . . .
H41A H 0.0063 0.3716 0.3654 0.044 Uiso 1 1 calc R . .
H41B H -0.0501 0.3802 0.2833 0.044 Uiso 1 1 calc R . .
C42 C -0.0835(2) 0.2379(5) 0.3384(2) 0.0425(11) Uani 1 1 d . . .
H42A H -0.1237 0.1974 0.2939 0.051 Uiso 1 1 calc R . .
H42B H -0.0636 0.1468 0.3716 0.051 Uiso 1 1 calc R . .
C43 C -0.1097(2) 0.3670(5) 0.3696(2) 0.0417(11) Uani 1 1 d . . .
H43A H -0.0692 0.4089 0.4135 0.050 Uiso 1 1 calc R . .
H43B H -0.1302 0.4572 0.3360 0.050 Uiso 1 1 calc R . .
C44 C -0.1652(2) 0.3009(5) 0.3856(3) 0.0563(13) Uani 1 1 d . . .
H44A H -0.2036 0.2519 0.3430 0.084 Uiso 1 1 calc R . .
H44B H -0.1842 0.3883 0.4012 0.084 Uiso 1 1 calc R . .
H44C H -0.1436 0.2199 0.4228 0.084 Uiso 1 1 calc R . .
C45 C 0.0628(2) 0.0845(4) 0.3754(2) 0.0340(9) Uani 1 1 d . . .
H45A H 0.0320 0.0385 0.3923 0.041 Uiso 1 1 calc R . .
H45B H 0.0834 -0.0062 0.3624 0.041 Uiso 1 1 calc R . .
C46 C 0.1225(2) 0.1748(5) 0.4357(2) 0.0394(10) Uani 1 1 d . . .
H46A H 0.1085 0.2883 0.4343 0.047 Uiso 1 1 calc R . .
H46B H 0.1649 0.1723 0.4301 0.047 Uiso 1 1 calc R . .
C47 C 0.1410(2) 0.1012(5) 0.5077(2) 0.0464(12) Uani 1 1 d . . .
H47A H 0.1451 -0.0167 0.5055 0.056 Uiso 1 1 calc R . .
H47B H 0.1875 0.1428 0.5442 0.056 Uiso 1 1 calc R . .
C48 C 0.0853(2) 0.1400(5) 0.5286(2) 0.0521(13) Uani 1 1 d . . .
H48A H 0.0820 0.2565 0.5322 0.078 Uiso 1 1 calc R . .
H48B H 0.0989 0.0905 0.5743 0.078 Uiso 1 1 calc R . .
H48C H 0.0393 0.0978 0.4929 0.078 Uiso 1 1 calc R . .
C49 C 0.0622(2) 0.2768(4) 0.2866(2) 0.0304(9) Uani 1 1 d . . .
H49A H 0.0941 0.3479 0.3259 0.037 Uiso 1 1 calc R . .
H49B H 0.0308 0.3463 0.2463 0.037 Uiso 1 1 calc R . .
C50 C 0.1072(2) 0.1762(4) 0.2653(2) 0.0336(9) Uani 1 1 d . . .
H50A H 0.0760 0.1187 0.2208 0.040 Uiso 1 1 calc R . .
H50B H 0.1341 0.0952 0.3021 0.040 Uiso 1 1 calc R . .
C51 C 0.1593(2) 0.2836(5) 0.2551(2) 0.0393(10) Uani 1 1 d . . .
H51A H 0.1781 0.2228 0.2291 0.047 Uiso 1 1 calc R . .
H51B H 0.1336 0.3781 0.2264 0.047 Uiso 1 1 calc R . .
C52 C 0.2215(2) 0.3410(5) 0.3257(2) 0.0443(11) Uani 1 1 d . . .
H52A H 0.2033 0.4031 0.3513 0.067 Uiso 1 1 calc R . .
H52B H 0.2531 0.4085 0.3168 0.067 Uiso 1 1 calc R . .
H52C H 0.2478 0.2478 0.3539 0.067 Uiso 1 1 calc R . .
C53 C -0.0323(2) 0.0638(5) 0.25169(19) 0.0354(9) Uani 1 1 d . . .
H53A H -0.0026 -0.0148 0.2441 0.042 Uiso 1 1 calc R . .
H53B H -0.0600 0.0041 0.2690 0.042 Uiso 1 1 calc R . .
C54 C -0.0828(2) 0.1396(5) 0.1822(2) 0.0396(10) Uani 1 1 d . . .
H54A H -0.0561 0.1986 0.1637 0.048 Uiso 1 1 calc R . .
H54B H -0.1139 0.2167 0.1884 0.048 Uiso 1 1 calc R . .
C55 C -0.1279(2) 0.0069(5) 0.1300(2) 0.0389(10) Uani 1 1 d . . .
H55A H -0.0961 -0.0705 0.1253 0.047 Uiso 1 1 calc R . .
H55B H -0.1539 -0.0516 0.1495 0.047 Uiso 1 1 calc R . .
C56 C -0.1812(2) 0.0711(5) 0.0569(2) 0.0508(12) Uani 1 1 d . . .
H56A H -0.2158 0.1399 0.0605 0.076 Uiso 1 1 calc R . .
H56B H -0.2058 -0.0190 0.0253 0.076 Uiso 1 1 calc R . .
H56C H -0.1561 0.1334 0.0381 0.076 Uiso 1 1 calc R . .
N9 N -0.0273(2) -0.5723(4) 0.79581(19) 0.0384(8) Uani 1 1 d . . .
C57 C -0.0437(2) -0.6800(4) 0.8421(2) 0.0408(11) Uani 1 1 d . . .
H57A H -0.0833 -0.7521 0.8113 0.049 Uiso 1 1 calc R . .
H57B H -0.0019 -0.7481 0.8711 0.049 Uiso 1 1 calc R . .
C58 C -0.0634(3) -0.5920(6) 0.8909(3) 0.0600(15) Uani 1 1 d . . .
H58A H -0.0358 -0.4912 0.9069 0.072 Uiso 1 1 calc R . .
H58B H -0.1142 -0.5630 0.8642 0.072 Uiso 1 1 calc R . .
C59 C -0.0503(4) -0.6856(7) 0.9515(3) 0.092(2) Uani 1 1 d . . .
H59A H 0.0003 -0.7163 0.9769 0.110 Uiso 1 1 calc R . .
H59B H -0.0783 -0.7857 0.9347 0.110 Uiso 1 1 calc R . .
C60 C -0.0675(5) -0.6056(6) 1.0031(4) 0.154(4) Uani 1 1 d . . .
H60A H -0.0254 -0.5500 1.0393 0.230 Uiso 1 1 calc R . .
H60B H -0.0823 -0.6870 1.0255 0.230 Uiso 1 1 calc R . .
H60C H -0.1058 -0.5280 0.9782 0.230 Uiso 1 1 calc R . .
C61 C 0.0376(2) -0.4685(5) 0.8397(2) 0.0408(10) Uani 1 1 d . . .
H61A H 0.0456 -0.3996 0.8075 0.049 Uiso 1 1 calc R . .
H61B H 0.0274 -0.3971 0.8698 0.049 Uiso 1 1 calc R . .
C62 C 0.1051(2) -0.5604(5) 0.8864(2) 0.0449(11) Uani 1 1 d . . .
H62A H 0.1127 -0.6418 0.8579 0.054 Uiso 1 1 calc R . .
H62B H 0.1002 -0.6173 0.9235 0.054 Uiso 1 1 calc R . .
C63 C 0.1690(2) -0.4491(5) 0.9207(2) 0.0521(13) Uani 1 1 d . . .
H63A H 0.1603 -0.3661 0.9479 0.062 Uiso 1 1 calc R . .
H63B H 0.1739 -0.3940 0.8833 0.062 Uiso 1 1 calc R . .
C64 C 0.2391(2) -0.5353(5) 0.9702(2) 0.0539(13) Uani 1 1 d . . .
H64A H 0.2357 -0.5858 1.0088 0.081 Uiso 1 1 calc R . .
H64B H 0.2779 -0.4572 0.9894 0.081 Uiso 1 1 calc R . .
H64C H 0.2483 -0.6176 0.9437 0.081 Uiso 1 1 calc R . .
C65 C -0.0146(3) -0.6799(5) 0.7467(2) 0.0478(12) Uani 1 1 d . . .
H65A H -0.0606 -0.7247 0.7106 0.057 Uiso 1 1 calc R . .
H65B H 0.0156 -0.7709 0.7744 0.057 Uiso 1 1 calc R . .
C66 C 0.0204(4) -0.5972(6) 0.7089(3) 0.103(3) Uani 1 1 d . . .
H66A H 0.0701 -0.5700 0.7435 0.124 Uiso 1 1 calc R . .
H66B H -0.0050 -0.4964 0.6868 0.124 Uiso 1 1 calc R . .
C67 C 0.0185(2) -0.7147(6) 0.6494(2) 0.0605(14) Uani 1 1 d . . .
H67A H 0.0585 -0.6926 0.6412 0.073 Uiso 1 1 calc R . .
H67B H 0.0200 -0.8287 0.6627 0.073 Uiso 1 1 calc R . .
C68 C -0.0503(2) -0.6744(6) 0.5865(3) 0.0723(17) Uani 1 1 d . . .
H68A H -0.0886 -0.6898 0.5972 0.108 Uiso 1 1 calc R . .
H68B H -0.0581 -0.7444 0.5473 0.108 Uiso 1 1 calc R . .
H68C H -0.0497 -0.5622 0.5733 0.108 Uiso 1 1 calc R . .
C69 C -0.0901(2) -0.4612(5) 0.7545(2) 0.0538(13) Uani 1 1 d . . .
H69A H -0.0940 -0.3892 0.7884 0.065 Uiso 1 1 calc R . .
H69B H -0.0797 -0.3932 0.7237 0.065 Uiso 1 1 calc R . .
C70 C -0.1617(2) -0.5400(5) 0.7091(2) 0.0541(13) Uani 1 1 d . . .
H70A H -0.1750 -0.6023 0.7393 0.065 Uiso 1 1 calc R . .
H70B H -0.1587 -0.6151 0.6756 0.065 Uiso 1 1 calc R . .
C71 C -0.2186(3) -0.4130(5) 0.6681(2) 0.0586(14) Uani 1 1 d . . .
H71A H -0.2190 -0.3343 0.7017 0.070 Uiso 1 1 calc R . .
H71B H -0.2061 -0.3550 0.6363 0.070 Uiso 1 1 calc R . .
C72 C -0.2928(3) -0.4846(5) 0.6245(3) 0.0587(13) Uani 1 1 d . . .
H72A H -0.2933 -0.5593 0.5897 0.088 Uiso 1 1 calc R . .
H72B H -0.3270 -0.3982 0.6003 0.088 Uiso 1 1 calc R . .
H72C H -0.3056 -0.5419 0.6557 0.088 Uiso 1 1 calc R . .
O1W O -0.07599(13) -0.2630(4) 0.31680(14) 0.0377(7) Uani 1 1 d D . .
H1W H -0.0522(18) -0.257(5) 0.3616(9) 0.057 Uiso 1 1 d D . .
H2W H -0.0413(16) -0.287(5) 0.3076(19) 0.057 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0253(14) 0.0514(18) 0.0442(17) -0.0029(14) 0.0225(14) 0.0034(13)
O2 0.0345(17) 0.075(2) 0.0260(17) -0.0012(15) 0.0134(14) 0.0143(15)
N1 0.037(2) 0.041(2) 0.028(2) 0.0001(16) 0.0134(17) 0.0040(16)
N2 0.0260(17) 0.0319(18) 0.0248(17) -0.0021(14) 0.0114(14) 0.0047(14)
N3 0.0275(17) 0.0340(18) 0.0277(18) 0.0025(15) 0.0156(15) 0.0022(14)
N4 0.0237(16) 0.0298(17) 0.0254(18) 0.0047(14) 0.0108(14) 0.0062(14)
N5 0.0146(15) 0.0338(18) 0.0241(17) 0.0022(14) 0.0068(13) 0.0018(13)
N6 0.0296(18) 0.0301(18) 0.0158(16) -0.0001(14) 0.0064(14) -0.0001(14)
N7 0.0251(17) 0.0311(18) 0.0261(18) -0.0031(14) 0.0117(15) -0.0018(14)
C1 0.028(2) 0.058(3) 0.036(3) -0.015(2) 0.006(2) 0.001(2)
C2 0.045(3) 0.064(3) 0.031(3) -0.011(2) 0.016(2) 0.008(2)
C3 0.055(3) 0.051(3) 0.025(2) 0.009(2) 0.020(2) 0.017(2)
C4 0.057(3) 0.065(3) 0.039(3) 0.014(2) 0.034(3) 0.016(3)
C5 0.060(3) 0.050(3) 0.055(3) 0.016(2) 0.041(3) 0.014(2)
C6 0.040(2) 0.036(2) 0.042(3) 0.001(2) 0.028(2) 0.0005(19)
C7 0.043(2) 0.023(2) 0.047(3) -0.0007(19) 0.026(2) 0.0011(18)
C8 0.027(2) 0.036(2) 0.030(2) 0.0018(18) 0.0143(18) 0.0069(18)
C9 0.033(2) 0.0195(19) 0.026(2) 0.0017(16) 0.0146(18) -0.0008(16)
C10 0.026(2) 0.027(2) 0.033(2) -0.0085(17) 0.0167(18) -0.0016(17)
C11 0.025(2) 0.028(2) 0.042(2) -0.0039(18) 0.0200(19) -0.0024(17)
C12 0.028(2) 0.029(2) 0.038(3) 0.0027(19) 0.0089(19) -0.0019(17)
C13 0.035(2) 0.044(3) 0.033(2) -0.007(2) 0.012(2) 0.005(2)
C14 0.026(2) 0.041(2) 0.028(2) -0.0034(19) 0.0103(18) 0.0005(18)
C15 0.030(2) 0.055(3) 0.020(2) -0.0064(19) 0.0064(18) -0.005(2)
C16 0.023(2) 0.039(2) 0.028(2) -0.0061(18) 0.0153(18) -0.0043(17)
C17 0.0152(17) 0.026(2) 0.028(2) -0.0046(17) 0.0073(16) -0.0019(15)
C18 0.021(2) 0.043(2) 0.027(2) -0.0103(19) 0.0062(17) -0.0069(18)
C19 0.031(2) 0.028(2) 0.023(2) -0.0048(17) 0.0112(18) -0.0041(17)
C20 0.033(2) 0.048(3) 0.026(2) -0.0018(19) 0.0159(19) 0.0070(19)
C21 0.027(2) 0.0215(18) 0.031(2) -0.0072(17) 0.0160(19) -0.0037(16)
C22 0.037(2) 0.028(2) 0.030(2) 0.0033(17) 0.0169(19) 0.0002(18)
C23 0.027(2) 0.023(2) 0.048(3) -0.0018(19) 0.015(2) 0.0005(17)
C24 0.029(2) 0.032(2) 0.036(2) 0.0075(19) 0.0139(19) -0.0013(18)
C25 0.031(2) 0.036(2) 0.028(2) 0.0063(18) 0.0156(19) -0.0057(18)
C26 0.0248(19) 0.026(2) 0.031(2) -0.0018(17) 0.0179(18) -0.0005(16)
O3 0.0298(15) 0.0509(17) 0.0298(16) -0.0037(13) 0.0182(13) -0.0020(13)
O4 0.0237(14) 0.0343(14) 0.0214(14) -0.0011(11) 0.0082(12) 0.0002(11)
C27 0.0235(19) 0.037(2) 0.024(2) 0.0078(17) 0.0124(17) 0.0109(17)
C28 0.0191(18) 0.0268(19) 0.026(2) 0.0035(16) 0.0123(16) -0.0001(15)
C29 0.031(2) 0.032(2) 0.030(2) 0.0020(18) 0.0161(18) 0.0044(17)
C30 0.029(2) 0.032(2) 0.031(2) 0.0085(19) 0.0032(18) 0.0020(18)
C31 0.026(2) 0.042(3) 0.028(2) 0.0079(19) 0.0088(18) -0.0003(18)
C32 0.034(2) 0.051(3) 0.027(2) -0.0050(19) 0.0231(19) -0.0021(19)
C33 0.0189(18) 0.034(2) 0.025(2) 0.0033(17) 0.0076(16) 0.0048(16)
O5 0.0425(17) 0.0373(15) 0.0301(16) 0.0005(13) 0.0224(14) 0.0003(13)
O6 0.0278(14) 0.0333(15) 0.0261(15) -0.0004(12) 0.0056(12) 0.0049(12)
C34 0.034(2) 0.030(2) 0.035(2) -0.0061(19) 0.023(2) 0.0001(18)
C35 0.038(2) 0.034(2) 0.030(2) 0.0048(18) 0.027(2) 0.0090(18)
C36 0.037(2) 0.037(2) 0.042(3) 0.008(2) 0.019(2) 0.006(2)
C37 0.041(3) 0.040(3) 0.098(5) 0.012(3) 0.038(3) 0.006(2)
C38 0.087(4) 0.036(3) 0.120(5) 0.009(3) 0.091(4) 0.004(3)
C39 0.098(4) 0.035(3) 0.080(4) 0.014(3) 0.073(4) 0.022(3)
C40 0.063(3) 0.034(2) 0.034(2) 0.0075(19) 0.036(2) 0.011(2)
N8 0.0344(19) 0.0269(18) 0.0309(19) 0.0023(15) 0.0141(16) -0.0009(15)
C41 0.047(3) 0.031(2) 0.040(2) -0.0031(19) 0.029(2) 0.0037(19)
C42 0.050(3) 0.035(2) 0.062(3) 0.001(2) 0.043(3) 0.000(2)
C43 0.049(3) 0.047(3) 0.049(3) 0.012(2) 0.039(2) 0.013(2)
C44 0.061(3) 0.057(3) 0.064(3) 0.006(3) 0.041(3) 0.013(3)
C45 0.040(2) 0.022(2) 0.038(2) -0.0003(18) 0.018(2) 0.0005(18)
C46 0.031(2) 0.046(3) 0.037(2) -0.007(2) 0.014(2) -0.004(2)
C47 0.057(3) 0.044(3) 0.039(3) 0.004(2) 0.025(2) -0.005(2)
C48 0.069(3) 0.050(3) 0.037(3) 0.011(2) 0.027(3) 0.006(3)
C49 0.038(2) 0.025(2) 0.035(2) -0.0017(18) 0.023(2) -0.0014(18)
C50 0.041(2) 0.024(2) 0.041(2) -0.0067(18) 0.024(2) 0.0005(18)
C51 0.038(2) 0.034(2) 0.047(3) -0.002(2) 0.023(2) -0.0003(19)
C52 0.035(2) 0.051(3) 0.051(3) -0.006(2) 0.025(2) -0.002(2)
C53 0.032(2) 0.036(2) 0.031(2) -0.0029(18) 0.0104(19) -0.0026(18)
C54 0.037(2) 0.042(3) 0.035(2) 0.004(2) 0.014(2) 0.003(2)
C55 0.038(2) 0.036(2) 0.047(3) -0.009(2) 0.024(2) -0.006(2)
C56 0.040(3) 0.061(3) 0.043(3) 0.007(2) 0.014(2) 0.001(2)
N9 0.057(2) 0.0297(18) 0.035(2) 0.0052(16) 0.0281(18) -0.0001(17)
C57 0.057(3) 0.030(2) 0.051(3) 0.017(2) 0.038(3) 0.007(2)
C58 0.081(4) 0.068(4) 0.059(3) 0.003(3) 0.056(3) 0.013(3)
C59 0.137(6) 0.091(5) 0.089(5) 0.019(4) 0.087(5) 0.038(4)
C60 0.366(12) 0.056(4) 0.165(7) 0.015(4) 0.228(9) 0.036(6)
C61 0.058(3) 0.030(2) 0.031(2) -0.0019(19) 0.020(2) -0.006(2)
C62 0.051(3) 0.042(3) 0.055(3) -0.006(2) 0.037(2) -0.006(2)
C63 0.067(3) 0.043(3) 0.040(3) -0.010(2) 0.023(3) -0.023(3)
C64 0.061(3) 0.053(3) 0.061(3) -0.010(3) 0.040(3) -0.014(3)
C65 0.079(4) 0.037(3) 0.047(3) -0.014(2) 0.046(3) -0.017(2)
C66 0.201(7) 0.084(4) 0.089(5) -0.040(4) 0.121(5) -0.072(5)
C67 0.039(3) 0.088(4) 0.049(3) 0.009(3) 0.017(2) -0.017(3)
C68 0.056(3) 0.060(3) 0.089(5) 0.025(3) 0.027(3) -0.009(3)
C69 0.067(3) 0.029(2) 0.044(3) 0.000(2) 0.012(3) -0.007(2)
C70 0.061(3) 0.032(3) 0.055(3) 0.002(2) 0.017(3) 0.006(2)
C71 0.074(4) 0.037(3) 0.044(3) 0.002(2) 0.014(3) 0.003(3)
C72 0.070(4) 0.045(3) 0.059(3) 0.009(3) 0.030(3) 0.005(3)
O1W 0.0256(15) 0.0538(19) 0.0274(16) 0.0017(15) 0.0084(13) 0.0017(14)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 C9 1.198(4) . ?
O2 C18 1.259(4) . ?
N1 C8 1.380(5) . ?
N1 C1 1.408(5) . ?
N2 C7 1.413(5) . ?
N2 C9 1.417(4) . ?
N3 C9 1.386(4) . ?
N3 C10 1.406(5) . ?
N4 C16 1.385(4) . ?
N4 C17 1.406(4) . ?
N5 C19 1.340(4) . ?
N5 C18 1.359(4) . ?
N6 C19 1.385(4) . ?
N6 C21 1.408(4) . ?
N6 C20 1.449(4) . ?
N7 C19 1.373(4) . ?
N7 C26 1.428(4) . ?
C1 C2 1.367(6) . ?
C2 C3 1.433(6) . ?
C3 C4 1.423(6) . ?
C3 C8 1.447(5) . ?
C4 C5 1.376(6) . ?
C5 C6 1.420(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.409(5) . ?
C10 C11 1.404(4) . ?
C10 C17 1.407(5) . ?
C11 C12 1.413(5) . ?
C12 C13 1.364(5) . ?
C13 C14 1.425(5) . ?
C14 C17 1.414(5) . ?
C14 C15 1.438(5) . ?
C15 C16 1.360(5) . ?
C16 C18 1.491(5) . ?
C21 C22 1.379(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.416(5) . ?
C23 C24 1.407(5) . ?
C24 C25 1.403(5) . ?
C25 C26 1.401(4) . ?
O3 C27 1.279(4) . ?
O4 C27 1.299(4) . ?
C27 C28 1.477(4) . ?
C28 C33 1.377(5) . ?
C28 C29 1.401(5) . ?
C29 C30 1.422(5) . ?
C30 C31 1.373(5) . ?
C31 C32 1.420(5) . ?
C32 C33 1.408(4) . ?
O5 C34 1.261(4) . ?
O6 C34 1.281(4) . ?
C34 C35 1.511(5) . ?
C35 C40 1.383(5) . ?
C35 C36 1.404(5) . ?
C36 C37 1.401(5) . ?
C37 C38 1.371(7) . ?
C38 C39 1.400(7) . ?
C39 C40 1.400(6) . ?
N8 C49 1.522(4) . ?
N8 C45 1.532(4) . ?
N8 C41 1.539(4) . ?
N8 C53 1.542(4) . ?
C41 C42 1.529(5) . ?
C42 C43 1.530(5) . ?
C43 C44 1.518(5) . ?
C45 C46 1.514(5) . ?
C46 C47 1.546(5) . ?
C47 C48 1.529(5) . ?
C49 C50 1.528(5) . ?
C50 C51 1.545(5) . ?
C51 C52 1.538(5) . ?
C53 C54 1.503(5) . ?
C54 C55 1.542(5) . ?
C55 C56 1.532(5) . ?
N9 C69 1.521(5) . ?
N9 C57 1.523(4) . ?
N9 C61 1.522(5) . ?
N9 C65 1.528(5) . ?
C57 C58 1.521(5) . ?
C58 C59 1.440(6) . ?
C59 C60 1.511(6) . ?
C61 C62 1.516(5) . ?
C62 C63 1.524(5) . ?
C63 C64 1.540(6) . ?
C65 C66 1.538(5) . ?
C66 C67 1.614(6) . ?
C67 C68 1.484(6) . ?
C69 C70 1.519(5) . ?
C70 C71 1.534(6) . ?
C71 C72 1.531(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 N1 C1 108.6(3) . . ?
C7 N2 C9 122.9(3) . . ?
C9 N3 C10 123.3(3) . . ?
C16 N4 C17 109.0(3) . . ?
C19 N5 C18 117.2(3) . . ?
C19 N6 C21 109.1(3) . . ?
C19 N6 C20 125.1(3) . . ?
C21 N6 C20 125.8(3) . . ?
C19 N7 C26 108.4(3) . . ?
C2 C1 N1 109.0(4) . . ?
C1 C2 C3 108.9(4) . . ?
C4 C3 C2 136.2(4) . . ?
C4 C3 C8 118.2(4) . . ?
C2 C3 C8 105.5(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C6 122.4(4) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 N2 124.9(4) . . ?
C8 C7 N2 116.9(3) . . ?
N1 C8 C7 130.0(4) . . ?
N1 C8 C3 108.0(3) . . ?
C7 C8 C3 121.7(4) . . ?
O1 C9 N3 127.7(4) . . ?
O1 C9 N2 123.6(3) . . ?
N3 C9 N2 108.7(3) . . ?
C11 C10 N3 125.5(3) . . ?
C11 C10 C17 116.2(3) . . ?
N3 C10 C17 118.2(3) . . ?
C10 C11 C12 120.7(3) . . ?
C13 C12 C11 122.9(4) . . ?
C12 C13 C14 118.2(4) . . ?
C17 C14 C13 118.7(3) . . ?
C17 C14 C15 107.1(3) . . ?
C13 C14 C15 134.1(4) . . ?
C16 C15 C14 108.0(3) . . ?
C15 C16 N4 109.3(3) . . ?
C15 C16 C18 127.9(3) . . ?
N4 C16 C18 122.8(3) . . ?
N4 C17 C10 130.1(3) . . ?
N4 C17 C14 106.6(3) . . ?
C10 C17 C14 123.3(3) . . ?
O2 C18 N5 127.2(3) . . ?
O2 C18 C16 119.4(3) . . ?
N5 C18 C16 113.5(3) . . ?
N5 C19 N7 131.0(3) . . ?
N5 C19 N6 121.1(3) . . ?
N7 C19 N6 107.9(3) . . ?
C22 C21 C26 123.2(3) . . ?
C22 C21 N6 129.6(3) . . ?
C26 C21 N6 107.1(3) . . ?
C21 C22 C23 115.6(4) . . ?
C24 C23 C22 121.5(4) . . ?
C25 C24 C23 121.7(4) . . ?
C26 C25 C24 115.9(4) . . ?
C21 C26 C25 122.0(3) . . ?
C21 C26 N7 107.4(3) . . ?
C25 C26 N7 130.7(3) . . ?
O3 C27 O4 120.9(3) . . ?
O3 C27 C28 120.6(3) . . ?
O4 C27 C28 118.5(3) . . ?
C33 C28 C29 118.5(3) . . ?
C33 C28 C27 121.0(3) . . ?
C29 C28 C27 120.4(3) . . ?
C28 C29 C30 120.5(3) . . ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 119.5(4) . . ?
C33 C32 C31 119.1(3) . . ?
C28 C33 C32 121.9(3) . . ?
O5 C34 O6 124.2(3) . . ?
O5 C34 C35 118.7(3) . . ?
O6 C34 C35 117.1(3) . . ?
C40 C35 C36 118.7(4) . . ?
C40 C35 C34 121.4(4) . . ?
C36 C35 C34 119.8(3) . . ?
C37 C36 C35 121.3(4) . . ?
C38 C37 C36 118.3(5) . . ?
C37 C38 C39 122.1(4) . . ?
C40 C39 C38 118.4(5) . . ?
C35 C40 C39 121.1(4) . . ?
C49 N8 C45 110.9(3) . . ?
C49 N8 C41 107.2(3) . . ?
C45 N8 C41 109.8(3) . . ?
C49 N8 C53 111.4(3) . . ?
C45 N8 C53 106.6(3) . . ?
C41 N8 C53 110.9(3) . . ?
C42 C41 N8 116.0(3) . . ?
C43 C42 C41 110.3(3) . . ?
C44 C43 C42 111.3(3) . . ?
C46 C45 N8 115.6(3) . . ?
C45 C46 C47 111.5(3) . . ?
C48 C47 C46 112.2(4) . . ?
N8 C49 C50 116.0(3) . . ?
C49 C50 C51 110.7(3) . . ?
C52 C51 C50 112.3(3) . . ?
C54 C53 N8 114.5(3) . . ?
C53 C54 C55 108.9(3) . . ?
C56 C55 C54 113.3(3) . . ?
C69 N9 C57 108.4(3) . . ?
C69 N9 C61 107.9(3) . . ?
C57 N9 C61 111.5(3) . . ?
C69 N9 C65 111.3(3) . . ?
C57 N9 C65 107.9(3) . . ?
C61 N9 C65 110.0(3) . . ?
C58 C57 N9 115.0(3) . . ?
C59 C58 C57 112.9(4) . . ?
C58 C59 C60 116.2(5) . . ?
C62 C61 N9 115.0(3) . . ?
C61 C62 C63 111.5(3) . . ?
C62 C63 C64 113.9(4) . . ?
N9 C65 C66 115.3(3) . . ?
C65 C66 C67 109.9(4) . . ?
C68 C67 C66 102.8(5) . . ?
C70 C69 N9 116.9(3) . . ?
C69 C70 C71 110.6(4) . . ?
C72 C71 C70 113.0(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
N1 H901 O3 0.88 2.01 2.846(4) 159.1 .
N2 H902 O3 0.88 2.04 2.839(4) 149.8 .
N3 H903 O4 0.88 1.91 2.786(4) 178.3 .
N4 H904 O4 0.88 2.12 2.900(4) 147.8 .
N7 H907 O5 0.88 2.02 2.771(4) 143.0 .
N7 H907 O2 0.88 2.17 2.665(4) 115.1 .
O1W H1W O2 0.852(17) 1.960(19) 2.808(4) 174(4) .
O1W H2W O6 0.895(17) 1.874(17) 2.759(4) 170(4) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.057

_iucr_refine_instructions_details 
;
TITL 2011jh0060 in P2
CELL 0.71073 21.7709 8.3358 21.8884 90.000 119.815 90.000
ZERR 2 0.0110 0.0036 0.0111 0.000 0.005 0.000
LATT -1
SYMM 1/2 + X, - Y, 1/2 + Z
SFAC C H N O
UNIT 144 210 18 14
MERG 0
SHEL 7 0.84
DFIX 0.84 H1W O1W H2W O1W
DFIX 1.4 H1W H2W
HTAB
HTAB N1 O3
HTAB N2 O3
HTAB N3 O4
HTAB N4 O4
HTAB N7 O5
HTAB N7 O2
HTAB O1W O2
HTAB O1W O6

FMAP 2
PLAN 10
ACTA 55.00
TEMP -153
SIZE 0.14 0.07 0.01
L.S. 14
WGHT 0.025500 1.993000
EXTI 0.003385
BASF 0.17209 0.07214
FVAR 10.08358
MOLE 1
O1 4 -0.145215 -0.043374 0.755866 11.00000 0.02532 0.05144 =
0.04417 -0.00286 0.02248 0.00337
O2 4 0.009811 -0.261804 0.464013 11.00000 0.03447 0.07494 =
0.02597 -0.00123 0.01335 0.01430
N1 3 0.096109 0.027987 0.961220 11.00000 0.03685 0.04113 =
0.02820 0.00012 0.01335 0.00402
AFIX 43
H901 2 0.106295 0.039107 0.927255 11.00000 -1.20000
AFIX 0
N2 3 -0.025780 -0.086690 0.829404 11.00000 0.02598 0.03189 =
0.02475 -0.00210 0.01142 0.00467
AFIX 43
H902 2 0.015088 -0.098017 0.830801 11.00000 -1.20000
AFIX 0
N3 3 -0.069431 -0.076840 0.710853 11.00000 0.02747 0.03404 =
0.02771 0.00248 0.01558 0.00218
AFIX 43
H903 2 -0.026361 -0.108669 0.722773 11.00000 -1.20000
AFIX 0
N4 3 -0.038466 -0.172407 0.597663 11.00000 0.02366 0.02976 =
0.02537 0.00469 0.01083 0.00624
AFIX 43
H904 2 -0.004439 -0.211273 0.637621 11.00000 -1.20000
AFIX 0
N5 3 0.066378 -0.331430 0.583620 11.00000 0.01456 0.03376 =
0.02410 0.00223 0.00680 0.00181
N6 3 0.180544 -0.450141 0.641574 11.00000 0.02959 0.03011 =
0.01583 -0.00010 0.00636 -0.00005
N7 3 0.136862 -0.400777 0.527240 11.00000 0.02509 0.03113 =
0.02611 -0.00308 0.01172 -0.00176
AFIX 43
H907 2 0.108291 -0.371312 0.483404 11.00000 -1.20000
AFIX 0
C1 1 0.139642 0.074716 1.031852 11.00000 0.02812 0.05764 =
0.03606 -0.01547 0.00617 0.00072
AFIX 43
H1 2 0.184945 0.123304 1.050671 11.00000 -1.20000
AFIX 0
C2 1 0.106166 0.038852 1.068956 11.00000 0.04512 0.06412 =
0.03143 -0.01065 0.01590 0.00844
AFIX 43
H2 2 0.124236 0.059199 1.117648 11.00000 -1.20000
AFIX 0
C3 1 0.039358 -0.034456 1.022393 11.00000 0.05450 0.05124 =
0.02458 0.00910 0.02021 0.01702
C4 1 -0.019168 -0.092900 1.027762 11.00000 0.05678 0.06528 =
0.03923 0.01436 0.03367 0.01639
AFIX 43
H4A 2 -0.017305 -0.095754 1.072041 11.00000 -1.20000
AFIX 0
C5 1 -0.078517 -0.145237 0.967891 11.00000 0.05989 0.04981 =
0.05475 0.01624 0.04143 0.01379
AFIX 43
H5 2 -0.117877 -0.182087 0.971515 11.00000 -1.20000
AFIX 0
C6 1 -0.083067 -0.146165 0.900865 11.00000 0.04039 0.03618 =
0.04155 0.00076 0.02762 0.00051
AFIX 43
H6 2 -0.124663 -0.185113 0.860925 11.00000 -1.20000
AFIX 0
C7 1 -0.026853 -0.090263 0.893391 11.00000 0.04259 0.02304 =
0.04663 -0.00066 0.02560 0.00109
C8 1 0.034797 -0.038169 0.954173 11.00000 0.02665 0.03591 =
0.03030 0.00184 0.01434 0.00687
C9 1 -0.087641 -0.065661 0.763056 11.00000 0.03304 0.01946 =
0.02611 0.00172 0.01465 -0.00081
C10 1 -0.116332 -0.039868 0.639834 11.00000 0.02616 0.02688 =
0.03269 -0.00855 0.01669 -0.00164
C11 1 -0.179207 0.048727 0.614587 11.00000 0.02501 0.02759 =
0.04164 -0.00389 0.01997 -0.00243
AFIX 43
H11 2 -0.194004 0.084119 0.646499 11.00000 -1.20000
AFIX 0
C12 1 -0.220715 0.085818 0.542220 11.00000 0.02768 0.02907 =
0.03795 0.00272 0.00887 -0.00193
AFIX 43
H12 2 -0.262867 0.146249 0.526929 11.00000 -1.20000
AFIX 0
C13 1 -0.202898 0.038647 0.493393 11.00000 0.03481 0.04363 =
0.03290 -0.00710 0.01186 0.00462
AFIX 43
H13 2 -0.231911 0.065399 0.445089 11.00000 -1.20000
AFIX 0
C14 1 -0.139579 -0.051853 0.516816 11.00000 0.02621 0.04095 =
0.02769 -0.00341 0.01025 0.00050
C15 1 -0.102792 -0.115107 0.482783 11.00000 0.02981 0.05525 =
0.01990 -0.00639 0.00636 -0.00517
AFIX 43
H15 2 -0.118112 -0.108708 0.433939 11.00000 -1.20000
AFIX 0
C16 1 -0.042196 -0.185715 0.532842 11.00000 0.02286 0.03857 =
0.02814 -0.00606 0.01527 -0.00430
C17 1 -0.097782 -0.086822 0.589378 11.00000 0.01517 0.02597 =
0.02846 -0.00461 0.00727 -0.00187
C18 1 0.014018 -0.264845 0.523495 11.00000 0.02061 0.04286 =
0.02690 -0.01027 0.00616 -0.00688
C19 1 0.122552 -0.390479 0.581549 11.00000 0.03063 0.02838 =
0.02260 -0.00484 0.01118 -0.00413
C20 1 0.185234 -0.466563 0.709684 11.00000 0.03297 0.04779 =
0.02641 -0.00181 0.01593 0.00700
AFIX 137
H20A 2 0.143253 -0.418730 0.707902 11.00000 -1.50000
H20B 2 0.227774 -0.411532 0.745475 11.00000 -1.50000
H20C 2 0.187846 -0.580532 0.721731 11.00000 -1.50000
AFIX 0
C21 1 0.233250 -0.494499 0.625379 11.00000 0.02723 0.02149 =
0.03135 -0.00724 0.01604 -0.00367
C22 1 0.300337 -0.554130 0.668771 11.00000 0.03650 0.02773 =
0.03015 0.00332 0.01691 0.00018
AFIX 43
H22 2 0.318245 -0.571881 0.717618 11.00000 -1.20000
AFIX 0
C23 1 0.340781 -0.587168 0.635755 11.00000 0.02721 0.02272 =
0.04813 -0.00184 0.01498 0.00050
AFIX 43
H23 2 0.387407 -0.628348 0.663144 11.00000 -1.20000
AFIX 0
C24 1 0.313494 -0.560403 0.563341 11.00000 0.02943 0.03237 =
0.03574 0.00746 0.01393 -0.00131
AFIX 43
H24 2 0.342387 -0.582798 0.543143 11.00000 -1.20000
AFIX 0
C25 1 0.244744 -0.501516 0.520164 11.00000 0.03123 0.03591 =
0.02842 0.00632 0.01564 -0.00572
AFIX 43
H25 2 0.225660 -0.485740 0.471022 11.00000 -1.20000
AFIX 0
C26 1 0.205961 -0.467401 0.553963 11.00000 0.02484 0.02625 =
0.03110 -0.00179 0.01790 -0.00050
MOLE 2
O3 4 0.102859 0.001683 0.835038 11.00000 0.02984 0.05090 =
0.02975 -0.00372 0.01816 -0.00200
O4 4 0.066712 -0.174229 0.746206 11.00000 0.02366 0.03429 =
0.02140 -0.00114 0.00823 0.00019
C27 1 0.109331 -0.061389 0.785270 11.00000 0.02354 0.03745 =
0.02353 0.00779 0.01238 0.01093
C28 1 0.164670 -0.004992 0.770052 11.00000 0.01913 0.02679 =
0.02626 0.00350 0.01229 -0.00006
C29 1 0.214270 0.109923 0.813292 11.00000 0.03084 0.03173 =
0.02992 0.00198 0.01614 0.00437
AFIX 43
H29 2 0.211264 0.154553 0.851657 11.00000 -1.20000
AFIX 0
C30 1 0.269077 0.160263 0.800191 11.00000 0.02913 0.03161 =
0.03082 0.00849 0.00325 0.00205
AFIX 43
H30 2 0.302027 0.239381 0.829421 11.00000 -1.20000
AFIX 0
C31 1 0.274624 0.095116 0.745514 11.00000 0.02627 0.04166 =
0.02769 0.00793 0.00875 -0.00035
AFIX 43
H31 2 0.312433 0.125547 0.738042 11.00000 -1.20000
AFIX 0
C32 1 0.223428 -0.018087 0.700213 11.00000 0.03373 0.05123 =
0.02727 -0.00503 0.02307 -0.00214
AFIX 43
H32 2 0.225614 -0.061296 0.661177 11.00000 -1.20000
AFIX 0
C33 1 0.169398 -0.065375 0.713960 11.00000 0.01887 0.03434 =
0.02467 0.00330 0.00758 0.00476
AFIX 43
H33 2 0.135190 -0.141165 0.683658 11.00000 -1.20000
AFIX 0
MOLE 3
O5 4 0.096193 -0.375739 0.385870 11.00000 0.04252 0.03730 =
0.03009 0.00054 0.02238 0.00028
O6 4 0.018276 -0.336292 0.271266 11.00000 0.02783 0.03331 =
0.02614 -0.00037 0.00557 0.00489
C34 1 0.080630 -0.329723 0.324953 11.00000 0.03387 0.02984 =
0.03472 -0.00607 0.02341 0.00015
C35 1 0.138361 -0.259504 0.313891 11.00000 0.03850 0.03379 =
0.02967 0.00479 0.02740 0.00896
C36 1 0.201718 -0.206591 0.371992 11.00000 0.03720 0.03665 =
0.04241 0.00793 0.01867 0.00645
AFIX 43
H36 2 0.207557 -0.214719 0.417877 11.00000 -1.20000
AFIX 0
C37 1 0.256515 -0.142027 0.363652 11.00000 0.04075 0.04043 =
0.09816 0.01174 0.03847 0.00590
AFIX 43
H37 2 0.298831 -0.104256 0.403106 11.00000 -1.20000
AFIX 0
C38 1 0.247532 -0.134727 0.297113 11.00000 0.08720 0.03574 =
0.12009 0.00879 0.09055 0.00385
AFIX 43
H38 2 0.284802 -0.093288 0.291045 11.00000 -1.20000
AFIX 0
C39 1 0.185190 -0.186389 0.237822 11.00000 0.09757 0.03458 =
0.08011 0.01425 0.07307 0.02156
AFIX 43
H39 2 0.179700 -0.178537 0.192069 11.00000 -1.20000
AFIX 0
C40 1 0.131151 -0.249873 0.247553 11.00000 0.06275 0.03379 =
0.03433 0.00752 0.03557 0.01150
AFIX 43
H40 2 0.088810 -0.286968 0.207931 11.00000 -1.20000
AFIX 0
MOLE 4
N8 3 0.016684 0.183423 0.309062 11.00000 0.03442 0.02688 =
0.03091 0.00230 0.01412 -0.00089
C41 1 -0.026779 0.306714 0.324102 11.00000 0.04733 0.03120 =
0.03967 -0.00307 0.02857 0.00373
AFIX 23
H41A 2 0.006318 0.371568 0.365367 11.00000 -1.20000
H41B 2 -0.050058 0.380236 0.283296 11.00000 -1.20000
AFIX 0
C42 1 -0.083537 0.237872 0.338409 11.00000 0.04984 0.03507 =
0.06222 0.00051 0.04274 0.00005
AFIX 23
H42A 2 -0.123734 0.197434 0.293930 11.00000 -1.20000
H42B 2 -0.063648 0.146770 0.371642 11.00000 -1.20000
AFIX 0
C43 1 -0.109728 0.367024 0.369647 11.00000 0.04907 0.04660 =
0.04870 0.01172 0.03890 0.01341
AFIX 23
H43A 2 -0.069217 0.408861 0.413548 11.00000 -1.20000
H43B 2 -0.130190 0.457211 0.335986 11.00000 -1.20000
AFIX 0
C44 1 -0.165215 0.300931 0.385577 11.00000 0.06063 0.05674 =
0.06402 0.00576 0.04055 0.01329
AFIX 137
H44A 2 -0.203631 0.251867 0.342992 11.00000 -1.50000
H44B 2 -0.184244 0.388324 0.401211 11.00000 -1.50000
H44C 2 -0.143600 0.219922 0.422816 11.00000 -1.50000
AFIX 0
C45 1 0.062807 0.084479 0.375419 11.00000 0.04050 0.02155 =
0.03816 -0.00027 0.01825 0.00048
AFIX 23
H45A 2 0.031953 0.038481 0.392253 11.00000 -1.20000
H45B 2 0.083403 -0.006160 0.362404 11.00000 -1.20000
AFIX 0
C46 1 0.122491 0.174770 0.435722 11.00000 0.03074 0.04561 =
0.03726 -0.00717 0.01351 -0.00392
AFIX 23
H46A 2 0.108479 0.288279 0.434347 11.00000 -1.20000
H46B 2 0.164898 0.172285 0.430132 11.00000 -1.20000
AFIX 0
C47 1 0.141024 0.101160 0.507691 11.00000 0.05743 0.04405 =
0.03870 0.00379 0.02464 -0.00466
AFIX 23
H47A 2 0.145089 -0.016724 0.505467 11.00000 -1.20000
H47B 2 0.187531 0.142780 0.544243 11.00000 -1.20000
AFIX 0
C48 1 0.085319 0.139982 0.528644 11.00000 0.06949 0.04992 =
0.03717 0.01081 0.02667 0.00567
AFIX 137
H48A 2 0.082048 0.256525 0.532199 11.00000 -1.50000
H48B 2 0.098926 0.090512 0.574255 11.00000 -1.50000
H48C 2 0.039287 0.097786 0.492905 11.00000 -1.50000
AFIX 0
C49 1 0.062210 0.276768 0.286573 11.00000 0.03767 0.02512 =
0.03545 -0.00170 0.02341 -0.00140
AFIX 23
H49A 2 0.094149 0.347855 0.325886 11.00000 -1.20000
H49B 2 0.030787 0.346263 0.246338 11.00000 -1.20000
AFIX 0
C50 1 0.107225 0.176173 0.265259 11.00000 0.04063 0.02386 =
0.04079 -0.00671 0.02373 0.00048
AFIX 23
H50A 2 0.075993 0.118747 0.220815 11.00000 -1.20000
H50B 2 0.134098 0.095185 0.302141 11.00000 -1.20000
AFIX 0
C51 1 0.159317 0.283612 0.255140 11.00000 0.03841 0.03445 =
0.04686 -0.00170 0.02256 -0.00028
AFIX 23
H51A 2 0.178051 0.222825 0.229072 11.00000 -1.20000
H51B 2 0.133558 0.378138 0.226412 11.00000 -1.20000
AFIX 0
C52 1 0.221518 0.340961 0.325670 11.00000 0.03471 0.05137 =
0.05133 -0.00640 0.02470 -0.00171
AFIX 137
H52A 2 0.203299 0.403103 0.351262 11.00000 -1.50000
H52B 2 0.253088 0.408483 0.316764 11.00000 -1.50000
H52C 2 0.247792 0.247830 0.353913 11.00000 -1.50000
AFIX 0
C53 1 -0.032296 0.063795 0.251690 11.00000 0.03229 0.03573 =
0.03099 -0.00288 0.01040 -0.00256
AFIX 23
H53A 2 -0.002629 -0.014843 0.244149 11.00000 -1.20000
H53B 2 -0.059964 0.004099 0.268970 11.00000 -1.20000
AFIX 0
C54 1 -0.082810 0.139602 0.182230 11.00000 0.03654 0.04157 =
0.03534 0.00445 0.01375 0.00342
AFIX 23
H54A 2 -0.056096 0.198648 0.163682 11.00000 -1.20000
H54B 2 -0.113870 0.216701 0.188437 11.00000 -1.20000
AFIX 0
C55 1 -0.127935 0.006909 0.130020 11.00000 0.03807 0.03604 =
0.04666 -0.00902 0.02412 -0.00588
AFIX 23
H55A 2 -0.096078 -0.070533 0.125278 11.00000 -1.20000
H55B 2 -0.153940 -0.051570 0.149503 11.00000 -1.20000
AFIX 0
C56 1 -0.181201 0.071085 0.056899 11.00000 0.03999 0.06123 =
0.04276 0.00720 0.01422 0.00136
AFIX 137
H56A 2 -0.215762 0.139934 0.060485 11.00000 -1.50000
H56B 2 -0.205790 -0.019026 0.025332 11.00000 -1.50000
H56C 2 -0.156125 0.133400 0.038105 11.00000 -1.50000
AFIX 0
MOLE 5
N9 3 -0.027316 -0.572296 0.795812 11.00000 0.05716 0.02966 =
0.03521 0.00519 0.02814 -0.00012
C57 1 -0.043740 -0.680032 0.842093 11.00000 0.05651 0.03049 =
0.05067 0.01704 0.03817 0.00656
AFIX 23
H57A 2 -0.083310 -0.752118 0.811299 11.00000 -1.20000
H57B 2 -0.001856 -0.748054 0.871062 11.00000 -1.20000
AFIX 0
C58 1 -0.063376 -0.591979 0.890860 11.00000 0.08143 0.06799 =
0.05912 0.00318 0.05647 0.01328
AFIX 23
H58A 2 -0.035759 -0.491239 0.906930 11.00000 -1.20000
H58B 2 -0.114172 -0.562998 0.864215 11.00000 -1.20000
AFIX 0
C59 1 -0.050341 -0.685608 0.951455 11.00000 0.13657 0.09105 =
0.08907 0.01895 0.08722 0.03805
AFIX 23
H59A 2 0.000282 -0.716343 0.976909 11.00000 -1.20000
H59B 2 -0.078345 -0.785713 0.934725 11.00000 -1.20000
AFIX 0
C60 1 -0.067473 -0.605630 1.003149 11.00000 0.36610 0.05611 =
0.16487 0.01492 0.22762 0.03570
AFIX 137
H60A 2 -0.025360 -0.550006 1.039307 11.00000 -1.50000
H60B 2 -0.082347 -0.686999 1.025452 11.00000 -1.50000
H60C 2 -0.105824 -0.528019 0.978213 11.00000 -1.50000
AFIX 0
C61 1 0.037553 -0.468516 0.839698 11.00000 0.05833 0.03010 =
0.03088 -0.00190 0.01977 -0.00570
AFIX 23
H61A 2 0.045596 -0.399592 0.807501 11.00000 -1.20000
H61B 2 0.027419 -0.397130 0.869759 11.00000 -1.20000
AFIX 0
C62 1 0.105085 -0.560427 0.886387 11.00000 0.05123 0.04219 =
0.05464 -0.00621 0.03653 -0.00590
AFIX 23
H62A 2 0.112652 -0.641840 0.857852 11.00000 -1.20000
H62B 2 0.100201 -0.617256 0.923462 11.00000 -1.20000
AFIX 0
C63 1 0.169003 -0.449138 0.920726 11.00000 0.06749 0.04295 =
0.04036 -0.00967 0.02272 -0.02271
AFIX 23
H63A 2 0.160337 -0.366127 0.947911 11.00000 -1.20000
H63B 2 0.173863 -0.393959 0.883298 11.00000 -1.20000
AFIX 0
C64 1 0.239081 -0.535261 0.970158 11.00000 0.06081 0.05300 =
0.06099 -0.01005 0.04028 -0.01370
AFIX 137
H64A 2 0.235700 -0.585752 1.008814 11.00000 -1.50000
H64B 2 0.277877 -0.457205 0.989370 11.00000 -1.50000
H64C 2 0.248254 -0.617624 0.943741 11.00000 -1.50000
AFIX 0
C65 1 -0.014589 -0.679897 0.746657 11.00000 0.07882 0.03727 =
0.04724 -0.01421 0.04646 -0.01682
AFIX 23
H65A 2 -0.060622 -0.724675 0.710597 11.00000 -1.20000
H65B 2 0.015640 -0.770945 0.774369 11.00000 -1.20000
AFIX 0
C66 1 0.020439 -0.597205 0.708930 11.00000 0.20099 0.08419 =
0.08876 -0.04046 0.12122 -0.07221
AFIX 23
H66A 2 0.070117 -0.570008 0.743523 11.00000 -1.20000
H66B 2 -0.004978 -0.496397 0.686837 11.00000 -1.20000
AFIX 0
C67 1 0.018483 -0.714688 0.649402 11.00000 0.03873 0.08835 =
0.04866 0.00900 0.01734 -0.01705
AFIX 23
H67A 2 0.058464 -0.692621 0.641163 11.00000 -1.20000
H67B 2 0.020031 -0.828736 0.662718 11.00000 -1.20000
AFIX 0
C68 1 -0.050321 -0.674359 0.586454 11.00000 0.05610 0.05978 =
0.08942 0.02522 0.02742 -0.00863
AFIX 137
H68A 2 -0.088576 -0.689765 0.597205 11.00000 -1.50000
H68B 2 -0.058141 -0.744443 0.547278 11.00000 -1.50000
H68C 2 -0.049676 -0.562241 0.573315 11.00000 -1.50000
AFIX 0
C69 1 -0.090117 -0.461212 0.754519 11.00000 0.06675 0.02947 =
0.04422 0.00047 0.01167 -0.00698
AFIX 23
H69A 2 -0.094016 -0.389239 0.788411 11.00000 -1.20000
H69B 2 -0.079657 -0.393155 0.723740 11.00000 -1.20000
AFIX 0
C70 1 -0.161720 -0.539964 0.709063 11.00000 0.06050 0.03194 =
0.05477 0.00178 0.01726 0.00615
AFIX 23
H70A 2 -0.174971 -0.602304 0.739270 11.00000 -1.20000
H70B 2 -0.158731 -0.615061 0.675597 11.00000 -1.20000
AFIX 0
C71 1 -0.218584 -0.413050 0.668076 11.00000 0.07422 0.03689 =
0.04395 0.00248 0.01374 0.00324
AFIX 23
H71A 2 -0.218968 -0.334269 0.701730 11.00000 -1.20000
H71B 2 -0.206144 -0.354957 0.636267 11.00000 -1.20000
AFIX 0
C72 1 -0.292790 -0.484566 0.624497 11.00000 0.06994 0.04501 =
0.05855 0.00875 0.02992 0.00451
AFIX 137
H72A 2 -0.293341 -0.559324 0.589673 11.00000 -1.50000
H72B 2 -0.326963 -0.398235 0.600251 11.00000 -1.50000
H72C 2 -0.305577 -0.541927 0.655665 11.00000 -1.50000
AFIX 0
MOLE 6
O1W 4 -0.075989 -0.263047 0.316801 11.00000 0.02563 0.05376 =
0.02745 0.00171 0.00835 0.00169
H1W 2 -0.052183 -0.257456 0.361579 11.00000 -1.50000
H2W 2 -0.041324 -0.287361 0.307632 11.00000 -1.50000
HKLF 5

REM 2011jh0060 in P2
REM R1 = 0.0956 for 41698 Fo > 4sig(Fo) and 0.1160 for all 52696 data
REM 811 parameters refined using 5 restraints

END

WGHT 0.0231 2.1170
REM Highest difference peak 0.477, deepest hole -0.329, 1-sigma level 0.057
Q1 1 -0.0034 -0.5888 0.9660 11.00000 0.05 0.48
Q2 1 0.0005 -0.4436 1.1366 11.00000 0.05 0.31
Q3 1 -0.0437 -0.5702 0.6869 11.00000 0.05 0.29
Q4 1 -0.1817 -0.1710 0.3997 11.00000 0.05 0.25
Q5 1 0.0830 -0.8749 0.6481 11.00000 0.05 0.25
Q6 1 0.1329 -0.1087 1.1255 11.00000 0.05 0.24
Q7 1 0.0088 -0.4481 0.5961 11.00000 0.05 0.24
Q8 1 0.1390 -0.0038 0.6150 11.00000 0.05 0.23
Q9 1 0.0180 -0.8090 0.6263 11.00000 0.05 0.22
Q10 1 0.0284 -0.9377 0.7651 11.00000 0.05 0.22

;


data_2011jh0070
_database_code_depnum_ccdc_archive 'CCDC 889036'
#TrackingRef 'Combined_0003_0050_0060_0070_mel.cif'


_audit_creation_method           SHELXL-97

_database_code_depnum_ccdc_archive ?
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H93 N9 O6 S'
_chemical_formula_weight         1044.47

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'
S S 0.1246 0.1234 '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/c

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

_cell_length_a                   18.588(8)
_cell_length_b                   13.759(6)
_cell_length_c                   23.034(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.793(6)
_cell_angle_gamma                90.00
_cell_volume                     5850(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12826
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      31.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27455
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10306
_reflns_number_gt                5922
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+6.3836P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10306
_refine_ls_number_parameters     675
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3135
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28551(7) 0.37883(10) 0.23837(6) 0.0361(4) Uani 1 1 d . . .
O1 O 0.31490(18) 0.4087(3) 0.18335(15) 0.0406(9) Uani 1 1 d . . .
O2 O 0.29213(19) 0.4585(2) 0.28179(16) 0.0414(9) Uani 1 1 d . . .
O3 O 0.20670(18) 0.3558(3) 0.22181(15) 0.0420(9) Uani 1 1 d . . .
O4 O 0.32359(19) 0.2908(3) 0.26248(15) 0.0406(9) Uani 1 1 d . . .
N1 N 0.5281(2) 0.4898(3) 0.27593(18) 0.0331(10) Uani 1 1 d . . .
N2 N 0.5795(2) 0.6276(3) 0.25580(19) 0.0429(12) Uani 1 1 d . . .
H902 H 0.5892 0.6819 0.2381 0.051 Uiso 1 1 calc R . .
N3 N 0.4724(2) 0.5670(3) 0.19191(18) 0.0362(11) Uani 1 1 d . . .
N4 N 0.3551(2) 0.5595(3) 0.10903(18) 0.0352(11) Uani 1 1 d . . .
H904 H 0.3558 0.5143 0.1361 0.042 Uiso 1 1 calc R . .
N6 N 0.2249(2) 0.4326(3) 0.07916(19) 0.0421(12) Uani 1 1 d . . .
H906 H 0.2480 0.4284 0.1147 0.051 Uiso 1 1 calc R . .
N7 N 0.1699(2) 0.2930(3) 0.1053(2) 0.0413(11) Uani 1 1 d . . .
H907 H 0.1930 0.3059 0.1400 0.050 Uiso 1 1 calc R . .
N8 N 0.1340(3) 0.1838(4) 0.2085(2) 0.0648(16) Uani 1 1 d . . .
H908 H 0.1610 0.2339 0.2210 0.078 Uiso 1 1 calc R . .
O5 O 0.1458(2) 0.3523(3) 0.01138(16) 0.0472(10) Uani 1 1 d . . .
O6 O 0.5123(2) 0.7104(3) 0.15135(17) 0.0495(10) Uani 1 1 d . . .
C1 C 0.6115(3) 0.4468(4) 0.3670(2) 0.0419(14) Uani 1 1 d . . .
H1 H 0.5885 0.3878 0.3757 0.050 Uiso 1 1 calc R . .
C2 C 0.6736(3) 0.4814(5) 0.4014(2) 0.0528(16) Uani 1 1 d . . .
H2 H 0.6945 0.4435 0.4335 0.063 Uiso 1 1 calc R . .
C3 C 0.7052(3) 0.5692(5) 0.3897(3) 0.0588(18) Uani 1 1 d . . .
H3 H 0.7458 0.5912 0.4152 0.071 Uiso 1 1 calc R . .
C4 C 0.6795(3) 0.6266(5) 0.3418(3) 0.0544(17) Uani 1 1 d . . .
H4 H 0.7022 0.6860 0.3334 0.065 Uiso 1 1 calc R . .
C5 C 0.6191(3) 0.5919(4) 0.3073(2) 0.0424(14) Uani 1 1 d . . .
C6 C 0.5858(3) 0.5038(4) 0.3197(2) 0.0373(13) Uani 1 1 d . . .
C7 C 0.5240(3) 0.5659(4) 0.2373(2) 0.0388(13) Uani 1 1 d . . .
C8 C 0.4739(3) 0.4122(4) 0.2736(2) 0.0417(14) Uani 1 1 d . . .
H8A H 0.4326 0.4339 0.2931 0.063 Uiso 1 1 calc R . .
H8B H 0.4955 0.3543 0.2934 0.063 Uiso 1 1 calc R . .
H8C H 0.4573 0.3965 0.2327 0.063 Uiso 1 1 calc R . .
C9 C 0.4696(3) 0.6408(4) 0.1523(2) 0.0384(13) Uani 1 1 d . . .
C10 C 0.4066(3) 0.6322(4) 0.1068(2) 0.0404(13) Uani 1 1 d . . .
C11 C 0.3871(3) 0.6904(4) 0.0603(3) 0.0487(15) Uani 1 1 d . . .
H11 H 0.4125 0.7463 0.0497 0.058 Uiso 1 1 calc R . .
C12 C 0.3209(3) 0.6525(4) 0.0298(3) 0.0515(16) Uani 1 1 d . . .
C13 C 0.2743(4) 0.6810(5) -0.0208(3) 0.068(2) Uani 1 1 d . . .
H13 H 0.2858 0.7348 -0.0438 0.082 Uiso 1 1 calc R . .
C14 C 0.2119(4) 0.6282(5) -0.0352(3) 0.075(2) Uani 1 1 d . . .
H14 H 0.1796 0.6478 -0.0682 0.091 Uiso 1 1 calc R . .
C15 C 0.1940(3) 0.5470(4) -0.0035(3) 0.0589(18) Uani 1 1 d . . .
H15 H 0.1503 0.5130 -0.0155 0.071 Uiso 1 1 calc R . .
C16 C 0.2394(3) 0.5143(4) 0.0460(2) 0.0436(14) Uani 1 1 d . . .
C17 C 0.3028(3) 0.5697(4) 0.0619(2) 0.0441(14) Uani 1 1 d . . .
C18 C 0.1778(3) 0.3586(4) 0.0611(3) 0.0414(14) Uani 1 1 d . . .
C19 C 0.1282(3) 0.2069(4) 0.0998(3) 0.0448(15) Uani 1 1 d . . .
C20 C 0.1027(3) 0.1634(5) 0.0477(3) 0.0591(18) Uani 1 1 d . . .
H20 H 0.1108 0.1943 0.0121 0.071 Uiso 1 1 calc R . .
C21 C 0.0651(4) 0.0751(6) 0.0453(3) 0.077(2) Uani 1 1 d . . .
H21 H 0.0514 0.0451 0.0085 0.093 Uiso 1 1 calc R . .
C22 C 0.0480(5) 0.0318(6) 0.0945(4) 0.102(3) Uani 1 1 d . . .
H22 H 0.0195 -0.0257 0.0921 0.123 Uiso 1 1 calc R . .
C23 C 0.0730(4) 0.0728(5) 0.1498(3) 0.078(3) Uani 1 1 d . . .
C24 C 0.0699(6) 0.0465(7) 0.2088(4) 0.119(4) Uani 1 1 d . . .
H24 H 0.0475 -0.0101 0.2221 0.142 Uiso 1 1 calc R . .
C25 C 0.1045(4) 0.1163(6) 0.2431(3) 0.099(3) Uani 1 1 d . . .
H25 H 0.1078 0.1185 0.2845 0.119 Uiso 1 1 calc R . .
C26 C 0.1141(3) 0.1591(5) 0.1515(3) 0.0515(17) Uani 1 1 d . . .
N9 N 0.1697(3) 0.6775(4) 0.2073(3) 0.0713(18) Uani 1 1 d . . .
C27 C 0.1449(4) 0.5769(5) 0.1836(3) 0.0626(19) Uani 1 1 d . . .
H27A H 0.1650 0.5661 0.1462 0.075 Uiso 1 1 calc R . .
H27B H 0.1660 0.5269 0.2115 0.075 Uiso 1 1 calc R . .
C28 C 0.0639(4) 0.5616(5) 0.1735(3) 0.073(2) Uani 1 1 d . . .
H28A H 0.0415 0.6144 0.1483 0.087 Uiso 1 1 calc R . .
H28B H 0.0438 0.5644 0.2113 0.087 Uiso 1 1 calc R . .
C29 C 0.0453(4) 0.4633(6) 0.1442(3) 0.076(2) Uani 1 1 d . . .
H29A H 0.0649 0.4616 0.1061 0.091 Uiso 1 1 calc R . .
H29B H 0.0695 0.4112 0.1690 0.091 Uiso 1 1 calc R . .
C30 C -0.0346(4) 0.4422(8) 0.1344(4) 0.127(4) Uani 1 1 d . . .
H30A H -0.0550 0.4464 0.1716 0.190 Uiso 1 1 calc R . .
H30B H -0.0424 0.3767 0.1182 0.190 Uiso 1 1 calc R . .
H30C H -0.0586 0.4898 0.1069 0.190 Uiso 1 1 calc R . .
C31 C 0.1434(5) 0.7570(5) 0.1643(4) 0.108(3) Uani 1 1 d . . .
H31A H 0.1548 0.8208 0.1831 0.129 Uiso 1 1 calc R . .
H31B H 0.0901 0.7523 0.1558 0.129 Uiso 1 1 calc R . .
C32 C 0.1763(6) 0.7536(7) 0.1065(5) 0.124(4) Uani 1 1 d . . .
H32A H 0.2291 0.7660 0.1137 0.149 Uiso 1 1 calc R . .
H32B H 0.1689 0.6883 0.0887 0.149 Uiso 1 1 calc R . .
C33 C 0.1430(7) 0.8247(10) 0.0680(4) 0.165(5) Uani 1 1 d . . .
H33A H 0.1754 0.8443 0.0389 0.198 Uiso 1 1 calc R . .
H33B H 0.1302 0.8830 0.0898 0.198 Uiso 1 1 calc R . .
C34 C 0.0761(6) 0.7758(9) 0.0387(4) 0.146(5) Uani 1 1 d . . .
H34A H 0.0899 0.7174 0.0183 0.219 Uiso 1 1 calc R . .
H34B H 0.0501 0.8206 0.0105 0.219 Uiso 1 1 calc R . .
H34C H 0.0447 0.7575 0.0682 0.219 Uiso 1 1 calc R . .
C35 C 0.1389(4) 0.6968(6) 0.2645(4) 0.090(3) Uani 1 1 d . . .
H35A H 0.0855 0.6898 0.2577 0.108 Uiso 1 1 calc R . .
H35B H 0.1496 0.7650 0.2762 0.108 Uiso 1 1 calc R . .
C36 C 0.1679(5) 0.6301(6) 0.3154(4) 0.103(3) Uani 1 1 d . . .
H36A H 0.1620 0.5617 0.3024 0.124 Uiso 1 1 calc R . .
H36B H 0.2204 0.6424 0.3254 0.124 Uiso 1 1 calc R . .
C37 C 0.1309(6) 0.6434(8) 0.3696(5) 0.133(5) Uani 1 1 d . . .
H37A H 0.0790 0.6266 0.3608 0.159 Uiso 1 1 calc R . .
H37B H 0.1342 0.7124 0.3818 0.159 Uiso 1 1 calc R . .
C38 C 0.1661(8) 0.5781(9) 0.4209(5) 0.163(6) Uani 1 1 d . . .
H38A H 0.1286 0.5382 0.4357 0.244 Uiso 1 1 calc R . .
H38B H 0.1891 0.6194 0.4524 0.244 Uiso 1 1 calc R . .
H38C H 0.2026 0.5358 0.4067 0.244 Uiso 1 1 calc R . .
C39 C 0.2526(4) 0.6744(5) 0.2169(4) 0.071(2) Uani 1 1 d . . .
H39A H 0.2708 0.6601 0.1792 0.085 Uiso 1 1 calc R . .
H39B H 0.2679 0.6204 0.2441 0.085 Uiso 1 1 calc R . .
C40 C 0.2878(4) 0.7697(5) 0.2420(4) 0.085(3) Uani 1 1 d . . .
H40A H 0.2766 0.8227 0.2134 0.102 Uiso 1 1 calc R . .
H40B H 0.2669 0.7873 0.2782 0.102 Uiso 1 1 calc R . .
C41 C 0.3700(4) 0.7598(5) 0.2558(4) 0.086(3) Uani 1 1 d . . .
H41A H 0.3902 0.7392 0.2199 0.103 Uiso 1 1 calc R . .
H41B H 0.3905 0.8245 0.2669 0.103 Uiso 1 1 calc R . .
C42 C 0.3945(4) 0.6887(5) 0.3041(4) 0.084(3) Uani 1 1 d . . .
H42A H 0.3721 0.7056 0.3392 0.125 Uiso 1 1 calc R . .
H42B H 0.4473 0.6915 0.3129 0.125 Uiso 1 1 calc R . .
H42C H 0.3799 0.6228 0.2916 0.125 Uiso 1 1 calc R . .
N10 N 0.3174(3) 0.2465(3) 0.4275(2) 0.0459(12) Uani 1 1 d . . .
C43 C 0.2385(3) 0.2734(5) 0.4284(2) 0.0491(15) Uani 1 1 d . . .
H43A H 0.2361 0.3275 0.4564 0.059 Uiso 1 1 calc R . .
H43B H 0.2133 0.2170 0.4435 0.059 Uiso 1 1 calc R . .
C44 C 0.1972(3) 0.3035(4) 0.3702(2) 0.0468(15) Uani 1 1 d . . .
H44A H 0.2046 0.2546 0.3399 0.056 Uiso 1 1 calc R . .
H44B H 0.2157 0.3667 0.3578 0.056 Uiso 1 1 calc R . .
C45 C 0.1156(3) 0.3121(5) 0.3764(3) 0.0531(16) Uani 1 1 d . . .
H45A H 0.0972 0.2477 0.3870 0.064 Uiso 1 1 calc R . .
H45B H 0.1092 0.3575 0.4087 0.064 Uiso 1 1 calc R . .
C46 C 0.0711(3) 0.3476(5) 0.3214(3) 0.0584(17) Uani 1 1 d . . .
H46A H 0.0909 0.4094 0.3093 0.088 Uiso 1 1 calc R . .
H46B H 0.0208 0.3571 0.3290 0.088 Uiso 1 1 calc R . .
H46C H 0.0727 0.2993 0.2903 0.088 Uiso 1 1 calc R . .
C47 C 0.3264(4) 0.1664(4) 0.3838(3) 0.0533(16) Uani 1 1 d . . .
H47A H 0.3789 0.1534 0.3844 0.064 Uiso 1 1 calc R . .
H47B H 0.3085 0.1909 0.3444 0.064 Uiso 1 1 calc R . .
C48 C 0.2885(5) 0.0696(5) 0.3927(3) 0.087(3) Uani 1 1 d . . .
H48A H 0.3056 0.0438 0.4321 0.105 Uiso 1 1 calc R . .
H48B H 0.2356 0.0805 0.3906 0.105 Uiso 1 1 calc R . .
C49 C 0.3036(5) -0.0044(5) 0.3469(4) 0.092(3) Uani 1 1 d U . .
H49A H 0.2894 -0.0698 0.3593 0.111 Uiso 1 1 calc R . .
H49B H 0.3561 -0.0054 0.3433 0.111 Uiso 1 1 calc R . .
C50 C 0.2617(6) 0.0198(8) 0.2874(5) 0.152(5) Uani 1 1 d U . .
H50A H 0.2108 0.0017 0.2874 0.227 Uiso 1 1 calc R . .
H50B H 0.2825 -0.0164 0.2567 0.227 Uiso 1 1 calc R . .
H50C H 0.2652 0.0897 0.2800 0.227 Uiso 1 1 calc R . .
C51 C 0.3603(3) 0.3329(4) 0.4079(2) 0.0402(13) Uani 1 1 d . . .
H51A H 0.4100 0.3105 0.4036 0.048 Uiso 1 1 calc R . .
H51B H 0.3377 0.3537 0.3688 0.048 Uiso 1 1 calc R . .
C52 C 0.3660(3) 0.4208(4) 0.4477(3) 0.0476(15) Uani 1 1 d . . .
H52A H 0.3905 0.4025 0.4867 0.057 Uiso 1 1 calc R . .
H52B H 0.3168 0.4447 0.4527 0.057 Uiso 1 1 calc R . .
C53 C 0.4087(3) 0.5010(4) 0.4216(3) 0.0517(16) Uani 1 1 d . . .
H53A H 0.3833 0.5197 0.3830 0.062 Uiso 1 1 calc R . .
H53B H 0.4570 0.4757 0.4154 0.062 Uiso 1 1 calc R . .
C54 C 0.4182(4) 0.5912(5) 0.4606(3) 0.0651(19) Uani 1 1 d . . .
H54A H 0.3705 0.6157 0.4677 0.098 Uiso 1 1 calc R . .
H54B H 0.4439 0.6416 0.4411 0.098 Uiso 1 1 calc R . .
H54C H 0.4463 0.5742 0.4979 0.098 Uiso 1 1 calc R . .
C55 C 0.3456(4) 0.2157(5) 0.4896(3) 0.0634(19) Uani 1 1 d . . .
H55A H 0.3147 0.1620 0.5012 0.076 Uiso 1 1 calc R . .
H55B H 0.3397 0.2711 0.5161 0.076 Uiso 1 1 calc R . .
C56 C 0.4243(4) 0.1825(5) 0.4995(3) 0.075(2) Uani 1 1 d U . .
H56A H 0.4565 0.2327 0.4857 0.090 Uiso 1 1 calc R . .
H56B H 0.4307 0.1215 0.4779 0.090 Uiso 1 1 calc R . .
C57 C 0.4438(5) 0.1651(7) 0.5706(4) 0.128(4) Uani 1 1 d U . .
H57A H 0.4456 0.2285 0.5910 0.154 Uiso 1 1 calc R . .
H57B H 0.4053 0.1253 0.5852 0.154 Uiso 1 1 calc R . .
C58 C 0.5106(6) 0.1178(7) 0.5826(5) 0.135(4) Uani 1 1 d U . .
H58A H 0.5063 0.0510 0.5678 0.203 Uiso 1 1 calc R . .
H58B H 0.5249 0.1167 0.6249 0.203 Uiso 1 1 calc R . .
H58C H 0.5473 0.1526 0.5635 0.203 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0316(7) 0.0346(8) 0.0411(8) -0.0077(6) 0.0008(5) -0.0045(6)
O1 0.029(2) 0.051(2) 0.041(2) -0.0014(18) -0.0005(15) -0.0079(17)
O2 0.041(2) 0.032(2) 0.050(2) -0.0161(17) -0.0005(17) -0.0061(17)
O3 0.031(2) 0.048(2) 0.045(2) -0.0053(18) -0.0034(16) -0.0079(17)
O4 0.040(2) 0.040(2) 0.041(2) -0.0058(18) 0.0030(16) 0.0020(17)
N1 0.027(2) 0.031(3) 0.040(2) -0.001(2) 0.0013(18) -0.0039(19)
N2 0.043(3) 0.040(3) 0.045(3) 0.009(2) 0.002(2) -0.008(2)
N3 0.033(2) 0.037(3) 0.037(2) -0.004(2) -0.0021(19) 0.001(2)
N4 0.033(2) 0.031(3) 0.040(3) 0.001(2) -0.0025(19) 0.000(2)
N6 0.043(3) 0.039(3) 0.041(3) -0.008(2) -0.008(2) 0.002(2)
N7 0.031(3) 0.042(3) 0.049(3) -0.011(2) -0.003(2) -0.008(2)
N8 0.075(4) 0.064(4) 0.058(3) -0.025(3) 0.018(3) -0.034(3)
O5 0.044(2) 0.051(3) 0.043(2) -0.0116(19) -0.0116(18) -0.0033(19)
O6 0.049(2) 0.041(2) 0.057(3) 0.005(2) -0.0013(19) -0.012(2)
C1 0.040(3) 0.048(4) 0.038(3) 0.004(3) 0.004(2) -0.005(3)
C2 0.053(4) 0.064(4) 0.039(3) 0.010(3) -0.003(3) -0.014(3)
C3 0.059(4) 0.075(5) 0.039(3) 0.015(3) -0.008(3) -0.026(4)
C4 0.048(4) 0.070(5) 0.043(3) 0.004(3) -0.004(3) -0.030(3)
C5 0.040(3) 0.046(4) 0.040(3) 0.008(3) 0.001(2) -0.007(3)
C6 0.035(3) 0.040(3) 0.037(3) -0.003(3) 0.006(2) -0.001(3)
C7 0.032(3) 0.039(3) 0.046(3) -0.003(3) 0.006(2) -0.006(2)
C8 0.041(3) 0.031(3) 0.053(4) 0.003(3) 0.003(3) -0.005(3)
C9 0.039(3) 0.034(3) 0.040(3) -0.002(3) 0.000(2) 0.001(3)
C10 0.040(3) 0.035(3) 0.043(3) -0.003(3) -0.005(2) 0.003(3)
C11 0.049(4) 0.037(3) 0.056(4) 0.007(3) -0.008(3) -0.001(3)
C12 0.058(4) 0.035(3) 0.057(4) 0.003(3) -0.012(3) 0.001(3)
C13 0.076(5) 0.041(4) 0.079(5) 0.013(3) -0.029(4) 0.000(3)
C14 0.077(5) 0.053(4) 0.084(5) 0.011(4) -0.043(4) 0.009(4)
C15 0.055(4) 0.045(4) 0.068(4) 0.007(3) -0.029(3) -0.004(3)
C16 0.042(3) 0.036(3) 0.049(3) -0.002(3) -0.011(3) 0.000(3)
C17 0.049(4) 0.034(3) 0.047(3) 0.000(3) -0.008(3) 0.008(3)
C18 0.034(3) 0.035(3) 0.053(4) -0.019(3) -0.004(3) 0.006(2)
C19 0.030(3) 0.040(3) 0.065(4) -0.026(3) 0.008(3) -0.006(3)
C20 0.049(4) 0.068(5) 0.061(4) -0.024(4) 0.010(3) -0.024(3)
C21 0.073(5) 0.089(6) 0.074(5) -0.031(5) 0.026(4) -0.043(4)
C22 0.127(8) 0.096(7) 0.092(6) -0.054(5) 0.046(5) -0.083(6)
C23 0.094(6) 0.077(5) 0.071(5) -0.045(4) 0.041(4) -0.052(5)
C24 0.183(10) 0.099(7) 0.088(6) -0.046(5) 0.078(6) -0.096(7)
C25 0.163(9) 0.087(6) 0.055(5) -0.030(4) 0.045(5) -0.077(6)
C26 0.045(4) 0.056(4) 0.056(4) -0.024(3) 0.020(3) -0.020(3)
N9 0.065(4) 0.038(3) 0.120(5) -0.008(3) 0.047(3) 0.001(3)
C27 0.061(4) 0.053(4) 0.080(5) -0.004(4) 0.033(4) 0.010(3)
C28 0.070(5) 0.079(5) 0.068(5) -0.021(4) 0.001(4) 0.018(4)
C29 0.050(4) 0.089(6) 0.087(5) -0.026(5) -0.003(4) 0.008(4)
C30 0.062(6) 0.182(11) 0.130(8) -0.087(8) -0.015(5) 0.014(6)
C31 0.113(7) 0.051(5) 0.173(10) 0.028(6) 0.073(7) 0.035(5)
C32 0.157(10) 0.083(7) 0.142(9) 0.040(7) 0.063(8) 0.051(7)
C33 0.142(11) 0.172(13) 0.169(12) 0.067(10) -0.037(9) 0.011(9)
C34 0.135(10) 0.175(12) 0.116(9) 0.042(8) -0.037(7) -0.016(8)
C35 0.089(6) 0.058(5) 0.137(8) -0.040(5) 0.074(6) -0.014(4)
C36 0.138(8) 0.062(6) 0.128(8) -0.026(6) 0.091(7) -0.034(5)
C37 0.155(10) 0.116(9) 0.143(10) -0.083(8) 0.083(9) -0.049(8)
C38 0.262(17) 0.125(10) 0.122(10) -0.061(9) 0.108(11) -0.055(10)
C39 0.069(5) 0.038(4) 0.114(6) -0.008(4) 0.048(4) -0.003(3)
C40 0.091(6) 0.034(4) 0.141(8) -0.022(4) 0.061(5) -0.012(4)
C41 0.088(6) 0.045(5) 0.139(8) -0.025(5) 0.071(5) -0.022(4)
C42 0.085(6) 0.054(5) 0.121(7) -0.018(5) 0.051(5) -0.022(4)
N10 0.053(3) 0.041(3) 0.044(3) 0.002(2) 0.004(2) -0.009(2)
C43 0.044(4) 0.060(4) 0.045(3) -0.005(3) 0.010(3) -0.013(3)
C44 0.049(4) 0.046(4) 0.046(3) -0.012(3) 0.007(3) -0.009(3)
C45 0.046(4) 0.059(4) 0.057(4) -0.005(3) 0.014(3) 0.000(3)
C46 0.040(4) 0.056(4) 0.081(5) -0.003(4) 0.016(3) 0.002(3)
C47 0.068(4) 0.039(4) 0.049(4) -0.010(3) -0.006(3) -0.002(3)
C48 0.163(8) 0.040(4) 0.053(4) 0.002(3) -0.012(5) -0.036(5)
C49 0.134(8) 0.038(4) 0.097(6) -0.012(4) -0.021(5) -0.028(4)
C50 0.194(13) 0.117(9) 0.135(9) -0.005(8) -0.021(8) 0.003(8)
C51 0.041(3) 0.036(3) 0.044(3) -0.006(3) 0.004(2) -0.012(3)
C52 0.054(4) 0.043(4) 0.047(3) -0.007(3) 0.011(3) -0.007(3)
C53 0.061(4) 0.045(4) 0.050(4) -0.011(3) 0.012(3) -0.014(3)
C54 0.087(5) 0.055(4) 0.054(4) -0.015(3) 0.009(3) -0.028(4)
C55 0.089(5) 0.052(4) 0.044(4) 0.011(3) -0.012(3) -0.023(4)
C56 0.078(5) 0.052(5) 0.087(5) -0.011(4) -0.024(4) -0.001(4)
C57 0.074(5) 0.123(8) 0.171(8) 0.108(7) -0.060(6) -0.056(5)
C58 0.141(9) 0.108(8) 0.143(9) 0.032(7) -0.044(7) -0.016(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.478(4) . ?
S1 O2 1.479(3) . ?
S1 O1 1.496(4) . ?
S1 O3 1.503(3) . ?
N1 C7 1.371(7) . ?
N1 C6 1.396(6) . ?
N1 C8 1.465(6) . ?
N2 C7 1.365(7) . ?
N2 C5 1.409(6) . ?
N3 C7 1.331(6) . ?
N3 C9 1.362(7) . ?
N4 C17 1.376(6) . ?
N4 C10 1.391(7) . ?
N6 C18 1.373(6) . ?
N6 C16 1.404(7) . ?
N7 C18 1.381(7) . ?
N7 C19 1.414(7) . ?
N8 C26 1.365(7) . ?
N8 C25 1.378(8) . ?
O5 C18 1.231(6) . ?
O6 C9 1.245(6) . ?
C1 C6 1.381(7) . ?
C1 C2 1.404(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.382(7) . ?
C5 C6 1.405(8) . ?
C9 C10 1.480(7) . ?
C10 C11 1.352(7) . ?
C11 C12 1.441(8) . ?
C12 C13 1.423(8) . ?
C12 C17 1.421(8) . ?
C13 C14 1.375(9) . ?
C14 C15 1.397(9) . ?
C15 C16 1.408(7) . ?
C16 C17 1.414(8) . ?
C19 C20 1.375(8) . ?
C19 C26 1.411(8) . ?
C20 C21 1.399(9) . ?
C21 C22 1.351(10) . ?
C22 C23 1.420(9) . ?
C23 C26 1.410(8) . ?
C23 C24 1.415(11) . ?
C24 C25 1.356(9) . ?
N9 C31 1.517(9) . ?
N9 C35 1.522(9) . ?
N9 C39 1.530(8) . ?
N9 C27 1.539(8) . ?
C27 C28 1.510(9) . ?
C28 C29 1.533(9) . ?
C29 C30 1.504(10) . ?
C31 C32 1.531(12) . ?
C32 C33 1.414(12) . ?
C33 C34 1.500(14) . ?
C35 C36 1.536(12) . ?
C36 C37 1.506(11) . ?
C37 C38 1.564(15) . ?
C39 C40 1.547(9) . ?
C40 C41 1.529(10) . ?
C41 C42 1.511(11) . ?
N10 C43 1.514(7) . ?
N10 C47 1.515(7) . ?
N10 C55 1.524(7) . ?
N10 C51 1.530(7) . ?
C43 C44 1.522(8) . ?
C44 C45 1.545(8) . ?
C45 C46 1.509(8) . ?
C47 C48 1.532(9) . ?
C48 C49 1.517(10) . ?
C49 C50 1.529(11) . ?
C51 C52 1.513(7) . ?
C52 C53 1.524(8) . ?
C53 C54 1.529(8) . ?
C55 C56 1.524(9) . ?
C56 C57 1.652(11) . ?
C57 C58 1.400(12) . ?

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
O4 S1 O2 110.8(2) . . ?
O4 S1 O1 109.7(2) . . ?
O2 S1 O1 111.1(2) . . ?
O4 S1 O3 109.4(2) . . ?
O2 S1 O3 109.2(2) . . ?
O1 S1 O3 106.6(2) . . ?
C7 N1 C6 110.1(4) . . ?
C7 N1 C8 123.2(4) . . ?
C6 N1 C8 126.4(4) . . ?
C7 N2 C5 110.3(4) . . ?
C7 N3 C9 120.1(5) . . ?
C17 N4 C10 108.9(4) . . ?
C18 N6 C16 125.8(5) . . ?
C18 N7 C19 126.0(5) . . ?
C26 N8 C25 107.9(5) . . ?
C6 C1 C2 115.9(5) . . ?
C3 C2 C1 121.7(6) . . ?
C2 C3 C4 122.3(6) . . ?
C5 C4 C3 116.0(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 N2 132.3(5) . . ?
C6 C5 N2 105.8(5) . . ?
C1 C6 N1 131.0(5) . . ?
C1 C6 C5 122.0(5) . . ?
N1 C6 C5 107.0(5) . . ?
N3 C7 N2 133.3(5) . . ?
N3 C7 N1 119.9(5) . . ?
N2 C7 N1 106.8(4) . . ?
O6 C9 N3 127.7(5) . . ?
O6 C9 C10 120.1(5) . . ?
N3 C9 C10 112.3(5) . . ?
C11 C10 N4 109.5(5) . . ?
C11 C10 C9 129.0(5) . . ?
N4 C10 C9 121.5(5) . . ?
C10 C11 C12 107.8(5) . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 C11 134.6(6) . . ?
C17 C12 C11 106.1(5) . . ?
C14 C13 C12 117.8(6) . . ?
C13 C14 C15 122.9(6) . . ?
C14 C15 C16 121.4(6) . . ?
N6 C16 C15 124.1(5) . . ?
N6 C16 C17 119.9(5) . . ?
C15 C16 C17 116.1(5) . . ?
N4 C17 C16 129.7(5) . . ?
N4 C17 C12 107.6(5) . . ?
C16 C17 C12 122.6(5) . . ?
O5 C18 N6 123.7(6) . . ?
O5 C18 N7 123.9(5) . . ?
N6 C18 N7 112.4(5) . . ?
C20 C19 C26 117.1(5) . . ?
C20 C19 N7 124.9(6) . . ?
C26 C19 N7 118.0(5) . . ?
C19 C20 C21 122.0(7) . . ?
C22 C21 C20 121.1(7) . . ?
C21 C22 C23 119.5(7) . . ?
C26 C23 C24 105.8(6) . . ?
C26 C23 C22 118.6(7) . . ?
C24 C23 C22 135.5(7) . . ?
C25 C24 C23 107.9(7) . . ?
C24 C25 N8 109.6(6) . . ?
N8 C26 C23 108.7(6) . . ?
N8 C26 C19 129.8(5) . . ?
C23 C26 C19 121.5(6) . . ?
C31 N9 C35 108.3(6) . . ?
C31 N9 C39 110.8(5) . . ?
C35 N9 C39 110.8(6) . . ?
C31 N9 C27 110.9(6) . . ?
C35 N9 C27 109.7(5) . . ?
C39 N9 C27 106.3(4) . . ?
C28 C27 N9 115.6(5) . . ?
C27 C28 C29 111.1(5) . . ?
C30 C29 C28 113.9(6) . . ?
N9 C31 C32 114.5(6) . . ?
C33 C32 C31 109.5(8) . . ?
C32 C33 C34 104.5(10) . . ?
N9 C35 C36 115.0(6) . . ?
C37 C36 C35 114.0(9) . . ?
C36 C37 C38 111.4(10) . . ?
N9 C39 C40 113.9(5) . . ?
C41 C40 C39 111.8(6) . . ?
C42 C41 C40 114.6(6) . . ?
C43 N10 C47 111.7(4) . . ?
C43 N10 C55 106.4(5) . . ?
C47 N10 C55 111.6(5) . . ?
C43 N10 C51 110.7(4) . . ?
C47 N10 C51 105.5(4) . . ?
C55 N10 C51 111.1(4) . . ?
N10 C43 C44 116.4(5) . . ?
C43 C44 C45 109.8(5) . . ?
C46 C45 C44 113.2(5) . . ?
N10 C47 C48 117.0(5) . . ?
C49 C48 C47 111.4(7) . . ?
C48 C49 C50 111.2(8) . . ?
C52 C51 N10 116.4(4) . . ?
C51 C52 C53 110.0(4) . . ?
C52 C53 C54 112.7(5) . . ?
N10 C55 C56 116.1(6) . . ?
C55 C56 C57 106.5(6) . . ?
C58 C57 C56 110.4(10) . . ?

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
N2 H902 O4 0.88 2.21 2.940(6) 140.3 2_655
N2 H902 O6 0.88 2.35 2.817(6) 113.5 .
N4 H904 O1 0.88 2.02 2.845(6) 156.4 .
N6 H906 O1 0.88 1.91 2.778(6) 167.6 .
N6 H906 S1 0.88 2.93 3.780(5) 162.3 .
N7 H907 O3 0.88 1.99 2.825(6) 157.4 .
N7 H907 S1 0.88 2.86 3.722(5) 166.9 .
N8 H908 O3 0.88 1.88 2.724(6) 160.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.069

#===END