# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008



data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Aurelia Pastor'
_publ_contact_author_email       AURELIAP@UM.ES

_publ_section_title              
;
Highly Diastereoselective Self-Assembly of Chiral
Tris(m-ureidobenzyl)amino Capsules
;
loop_
_publ_author_name
'Aurelia Pastor'
'Mateo Alajarin'
'Andres Goeta'
'Raul-Angel Orenes'
'Jonathan Steed'

# Attachment 'Alajarin-RX.CIF'

data_X:\structs\Mateo\04srv014\04SRV014.CIF
_database_code_depnum_ccdc_archive 'CCDC 691454'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            04srv014
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.50 H71 N7 O3'
_chemical_formula_weight         908.21

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.856(2)
_cell_length_b                   16.166(3)
_cell_length_c                   22.046(4)
_cell_angle_alpha                90.715(3)
_cell_angle_beta                 90.263(4)
_cell_angle_gamma                113.493(3)
_cell_volume                     4855.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagon
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker APEX CCD Diffractometer with Bede Microsource'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42719
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17078
_reflns_number_gt                11163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_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^)+(0.0743P)^2^+2.6693P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17078
_refine_ls_number_parameters     1288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.14832(13) 0.32518(12) 0.40933(8) 0.0323(4) Uani 1 1 d . . .
N1 N 0.69493(15) 0.21336(14) 0.49899(9) 0.0279(5) Uani 1 1 d . B .
C1 C 0.7225(2) 0.14183(18) 0.52399(13) 0.0338(6) Uani 1 1 d . . .
H1 H 0.7377 0.1575 0.5679 0.041 Uiso 1 1 calc R A 1
O2 O 0.80973(14) 0.59946(12) 0.38016(8) 0.0356(5) Uani 1 1 d . . .
N2 N 1.08139(17) 0.29305(16) 0.50347(10) 0.0384(6) Uani 1 1 d . . .
H2 H 1.0889 0.3107 0.5418 0.046 Uiso 1 1 calc R . .
C2 C 0.6383(5) 0.0496(4) 0.5221(3) 0.0417(16) Uiso 0.45 1 d P B 1
H2A H 0.5818 0.0526 0.5434 0.063 Uiso 0.45 1 calc PR B 1
H2B H 0.6586 0.0058 0.5420 0.063 Uiso 0.45 1 calc PR B 1
H2C H 0.6199 0.0308 0.4798 0.063 Uiso 0.45 1 calc PR B 1
O3 O 0.95704(13) 0.49058(12) 0.71041(8) 0.0317(4) Uani 1 1 d . . .
N3 N 1.23571(16) 0.39922(15) 0.49347(10) 0.0326(5) Uani 1 1 d . . .
H3 H 1.2326 0.4014 0.5333 0.039 Uiso 1 1 calc R . .
C3 C 0.8165(2) 0.14384(17) 0.49640(12) 0.0305(6) Uani 1 1 d . B .
O4 O 1.36834(13) 0.64944(12) -0.13009(8) 0.0336(4) Uani 1 1 d . . .
N4 N 0.84071(17) 0.48473(14) 0.33752(11) 0.0355(6) Uani 1 1 d . . .
H4 H 0.8835 0.4693 0.3182 0.043 Uiso 1 1 calc R . .
C4 C 0.9045(2) 0.21790(18) 0.50741(12) 0.0316(6) Uani 1 1 d . . .
H4A H 0.9038 0.2685 0.5295 0.038 Uiso 1 1 calc R B .
O5 O 1.70428(14) 0.37283(12) -0.08023(8) 0.0353(4) Uani 1 1 d . . .
N5 N 0.95217(16) 0.63055(14) 0.32828(10) 0.0313(5) Uani 1 1 d . . .
H5 H 0.9849 0.6065 0.3061 0.038 Uiso 1 1 calc R . .
C5 C 0.99267(19) 0.21918(18) 0.48682(12) 0.0313(6) Uani 1 1 d . B .
O6 O 1.51169(13) 0.55924(12) 0.21143(9) 0.0384(5) Uani 1 1 d . . .
N6 N 0.83259(16) 0.50092(14) 0.65455(10) 0.0332(5) Uani 1 1 d . . .
H6 H 0.8127 0.5375 0.6346 0.040 Uiso 1 1 calc R . .
C6 C 0.9944(2) 0.14628(19) 0.45326(13) 0.0366(7) Uani 1 1 d . . .
H6A H 1.0549 0.1467 0.4391 0.044 Uiso 1 1 calc R B .
N7 N 0.96553(16) 0.62844(14) 0.67955(10) 0.0315(5) Uani 1 1 d . . .
H7 H 0.9314 0.6553 0.6619 0.038 Uiso 1 1 calc R . .
C7 C 0.9075(2) 0.07325(19) 0.44064(14) 0.0393(7) Uani 1 1 d . B .
H7A H 0.9080 0.0241 0.4168 0.047 Uiso 1 1 calc R . .
N8 N 1.80833(15) 0.78184(14) -0.00320(10) 0.0304(5) Uani 1 1 d . G .
C8 C 0.8190(2) 0.07162(19) 0.46286(13) 0.0361(7) Uani 1 1 d . . .
H8 H 0.7598 0.0205 0.4549 0.043 Uiso 1 1 calc R B .
N9 N 1.42339(16) 0.70015(15) -0.03405(10) 0.0361(6) Uani 1 1 d . . .
H9 H 1.4104 0.6903 0.0047 0.043 Uiso 1 1 calc R . .
C9 C 1.15602(19) 0.33898(18) 0.46481(12) 0.0301(6) Uani 1 1 d . . .
N10 N 1.26881(16) 0.59368(14) -0.04806(10) 0.0317(5) Uani 1 1 d . . .
H10 H 1.2675 0.5977 -0.0083 0.038 Uiso 1 1 calc R . .
C10 C 1.32421(19) 0.45971(17) 0.46730(12) 0.0285(6) Uani 1 1 d . . .
N11 N 1.68764(17) 0.47790(15) -0.14206(10) 0.0364(6) Uani 1 1 d . . .
H11 H 1.6496 0.4887 -0.1688 0.044 Uiso 1 1 calc R . .
C11 C 1.38267(19) 0.53403(18) 0.50278(12) 0.0314(6) Uani 1 1 d . . .
H11A H 1.3610 0.5432 0.5418 0.038 Uiso 1 1 calc R . .
N12 N 1.57663(18) 0.33129(16) -0.14871(11) 0.0395(6) Uani 1 1 d . . .
H12 H 1.5526 0.3495 -0.1799 0.047 Uiso 1 1 calc R C 1
C12 C 1.47163(19) 0.59419(18) 0.48166(12) 0.0310(6) Uani 1 1 d . . .
H12A H 1.5105 0.6441 0.5066 0.037 Uiso 1 1 calc R . .
N13 N 1.64135(17) 0.53647(16) 0.17095(11) 0.0400(6) Uani 1 1 d . . .
H13 H 1.6608 0.4949 0.1574 0.048 Uiso 1 1 calc R . .
C13 C 1.50579(19) 0.58362(17) 0.42490(12) 0.0307(6) Uani 1 1 d . . .
N14 N 1.50652(16) 0.41619(15) 0.20124(11) 0.0355(6) Uani 1 1 d . . .
H14 H 1.5439 0.3865 0.1943 0.043 Uiso 1 1 calc R . .
C14 C 1.44689(19) 0.50976(18) 0.38991(12) 0.0315(6) Uani 1 1 d . . .
H14A H 1.4684 0.5015 0.3506 0.038 Uiso 1 1 calc R . .
C15 C 1.35743(19) 0.44732(18) 0.41032(12) 0.0309(6) Uani 1 1 d . . .
H15 H 1.3194 0.3967 0.3856 0.037 Uiso 1 1 calc R . .
C16 C 1.6022(2) 0.65097(18) 0.40221(13) 0.0355(7) Uani 1 1 d . . .
H16A H 1.6285 0.6210 0.3719 0.043 Uiso 1 1 calc R . .
H16B H 1.6496 0.6715 0.4365 0.043 Uiso 1 1 calc R . .
C17 C 1.5938(2) 0.7329(2) 0.37346(16) 0.0501(8) Uani 1 1 d . . .
H17A H 1.5566 0.7138 0.3348 0.060 Uiso 1 1 calc R . .
H17B H 1.5556 0.7556 0.4007 0.060 Uiso 1 1 calc R . .
C18 C 1.6915(2) 0.8095(2) 0.36095(15) 0.0457(8) Uani 1 1 d . . .
H18A H 1.7273 0.8307 0.3999 0.055 Uiso 1 1 calc R . .
H18B H 1.7310 0.7862 0.3353 0.055 Uiso 1 1 calc R . .
C19 C 1.6830(3) 0.8881(2) 0.3301(2) 0.0703(11) Uani 1 1 d . . .
H19A H 1.6507 0.8685 0.2905 0.105 Uiso 1 1 calc R . .
H19B H 1.7486 0.9354 0.3244 0.105 Uiso 1 1 calc R . .
H19C H 1.6440 0.9118 0.3551 0.105 Uiso 1 1 calc R . .
C20 C 0.6582(2) 0.19173(17) 0.43561(12) 0.0332(6) Uani 1 1 d . . .
H20 H 0.7069 0.1735 0.4143 0.040 Uiso 1 1 calc R B 2
C21 C 0.6586(2) 0.27275(17) 0.40226(12) 0.0315(6) Uani 1 1 d . B .
C22 C 0.7473(2) 0.34415(17) 0.38856(12) 0.0310(6) Uani 1 1 d . . .
H22 H 0.8072 0.3434 0.4032 0.037 Uiso 1 1 calc R B .
C23 C 0.7492(2) 0.41572(17) 0.35407(12) 0.0309(6) Uani 1 1 d . B .
C24 C 0.6615(2) 0.41822(18) 0.33308(12) 0.0345(6) Uani 1 1 d . . .
H24 H 0.6624 0.4669 0.3091 0.041 Uiso 1 1 calc R B .
C25 C 0.5734(2) 0.34893(19) 0.34762(13) 0.0362(7) Uani 1 1 d . B .
H25 H 0.5134 0.3510 0.3344 0.043 Uiso 1 1 calc R . .
C26 C 0.5716(2) 0.27651(19) 0.38131(13) 0.0356(7) Uani 1 1 d . . .
H26 H 0.5105 0.2289 0.3902 0.043 Uiso 1 1 calc R B .
C27 C 0.8646(2) 0.57379(17) 0.35051(12) 0.0297(6) Uani 1 1 d . . .
C28 C 0.9956(2) 0.72565(17) 0.33779(11) 0.0293(6) Uani 1 1 d . . .
C29 C 0.9405(2) 0.77597(18) 0.34965(13) 0.0340(6) Uani 1 1 d . . .
H29 H 0.8709 0.7474 0.3498 0.041 Uiso 1 1 calc R . .
C30 C 0.9872(2) 0.86819(18) 0.36128(13) 0.0368(7) Uani 1 1 d . . .
H30 H 0.9483 0.9013 0.3699 0.044 Uiso 1 1 calc R . .
C31 C 1.0883(2) 0.91349(18) 0.36073(13) 0.0364(7) Uani 1 1 d . . .
C32 C 1.1426(2) 0.86364(18) 0.34465(13) 0.0349(6) Uani 1 1 d . . .
H32 H 1.2118 0.8934 0.3408 0.042 Uiso 1 1 calc R . .
C33 C 1.0970(2) 0.77062(18) 0.33410(12) 0.0325(6) Uani 1 1 d . . .
H33 H 1.1357 0.7377 0.3243 0.039 Uiso 1 1 calc R . .
C34 C 1.1348(2) 1.01297(19) 0.38160(14) 0.0431(7) Uani 1 1 d . . .
H34A H 1.0935 1.0433 0.3659 0.052 Uiso 1 1 calc R . .
H34B H 1.1321 1.0148 0.4264 0.052 Uiso 1 1 calc R . .
C35 C 1.2379(2) 1.0667(2) 0.36335(16) 0.0488(8) Uani 1 1 d . . .
H35A H 1.2427 1.0626 0.3187 0.059 Uiso 1 1 calc R . .
H35B H 1.2812 1.0404 0.3818 0.059 Uiso 1 1 calc R . .
C36 C 1.2737(2) 1.1657(2) 0.38258(15) 0.0467(8) Uani 1 1 d . . .
H36A H 1.3358 1.1998 0.3612 0.056 Uiso 1 1 calc R . .
H36B H 1.2248 1.1889 0.3688 0.056 Uiso 1 1 calc R . .
C37 C 1.2913(2) 1.1852(2) 0.45000(15) 0.0514(8) Uani 1 1 d . . .
H37A H 1.2294 1.1553 0.4716 0.077 Uiso 1 1 calc R . .
H37B H 1.3163 1.2504 0.4575 0.077 Uiso 1 1 calc R . .
H37C H 1.3394 1.1624 0.4645 0.077 Uiso 1 1 calc R . .
C38 C 0.6221(2) 0.22864(19) 0.53781(13) 0.0352(6) Uani 1 1 d . . .
H38 H 0.6019 0.2723 0.5158 0.042 Uiso 1 1 calc R B 3
C39 C 0.66589(19) 0.27411(18) 0.59820(12) 0.0314(6) Uani 1 1 d . B .
C40 C 0.73278(19) 0.36364(18) 0.59966(12) 0.0314(6) Uani 1 1 d . . .
H40 H 0.7534 0.3950 0.5627 0.038 Uiso 1 1 calc R B .
C41 C 0.76977(19) 0.40761(17) 0.65441(12) 0.0291(6) Uani 1 1 d . B .
C42 C 0.7410(2) 0.36197(19) 0.70857(13) 0.0343(6) Uani 1 1 d . . .
H42 H 0.7654 0.3921 0.7462 0.041 Uiso 1 1 calc R B .
C43 C 0.6763(2) 0.27186(19) 0.70724(13) 0.0353(7) Uani 1 1 d . B .
H43 H 0.6580 0.2398 0.7441 0.042 Uiso 1 1 calc R . .
C44 C 0.6382(2) 0.22835(19) 0.65253(13) 0.0360(7) Uani 1 1 d . . .
H44 H 0.5930 0.1670 0.6522 0.043 Uiso 1 1 calc R B .
C45 C 0.92187(19) 0.53784(17) 0.68348(11) 0.0282(6) Uani 1 1 d . . .
C46 C 1.06160(19) 0.68531(17) 0.70109(12) 0.0291(6) Uani 1 1 d . E .
C47 C 1.1086(2) 0.66360(18) 0.74902(12) 0.0335(6) Uani 1 1 d . . .
H47 H 1.0749 0.6108 0.7718 0.040 Uiso 1 1 calc R D 1
C48 C 1.2069(4) 0.7204(3) 0.76390(19) 0.0302(10) Uani 0.805(4) 1 d P E 1
H48 H 1.2394 0.7028 0.7952 0.036 Uiso 0.805(4) 1 calc PR E 1
C49 C 1.2576(3) 0.8007(3) 0.73444(18) 0.0302(9) Uani 0.805(4) 1 d P E 1
C50 C 1.2070(4) 0.8258(4) 0.6905(3) 0.0297(12) Uani 0.805(4) 1 d P E 1
H50 H 1.2382 0.8824 0.6715 0.036 Uiso 0.805(4) 1 calc PR E 1
C51 C 1.1082(2) 0.76815(17) 0.67309(12) 0.0323(6) Uani 1 1 d . . .
H51 H 1.0749 0.7865 0.6426 0.039 Uiso 1 1 calc R E 1
C52 C 1.3645(3) 0.8563(3) 0.74962(17) 0.0369(9) Uani 0.805(4) 1 d P E 1
H52A H 1.4051 0.8310 0.7267 0.044 Uiso 0.805(4) 1 calc PR E 1
H52B H 1.3752 0.8499 0.7934 0.044 Uiso 0.805(4) 1 calc PR E 1
C53 C 1.4006(3) 0.9562(3) 0.73597(18) 0.0421(10) Uani 0.805(4) 1 d P E 1
H53A H 1.3959 0.9636 0.6917 0.050 Uiso 0.805(4) 1 calc PR E 1
H53B H 1.3572 0.9811 0.7562 0.050 Uiso 0.805(4) 1 calc PR E 1
C54 C 1.5054(3) 1.0097(3) 0.75685(19) 0.0447(10) Uani 0.805(4) 1 d P E 1
H54A H 1.5203 1.0746 0.7522 0.054 Uiso 0.805(4) 1 calc PR E 1
H54B H 1.5102 0.9990 0.8006 0.054 Uiso 0.805(4) 1 calc PR E 1
C55 C 1.5817(3) 0.9892(3) 0.72477(19) 0.0689(11) Uani 1 1 d . . .
C56 C 1.77735(19) 0.85668(18) 0.01037(14) 0.0357(7) Uani 1 1 d . . .
H56 H 1.7540 0.8476 0.0532 0.043 Uiso 1 1 calc R F 1
C57 C 1.8595(5) 0.9490(4) 0.0099(3) 0.0387(15) Uiso 0.45 1 d P G 1
H57A H 1.9100 0.9517 0.0395 0.058 Uiso 0.45 1 calc PR G 1
H57B H 1.8338 0.9944 0.0205 0.058 Uiso 0.45 1 calc PR G 1
H57C H 1.8882 0.9609 -0.0307 0.058 Uiso 0.45 1 calc PR G 1
C58 C 1.68876(19) 0.84829(17) -0.02742(13) 0.0318(6) Uani 1 1 d . G .
C59 C 1.59879(19) 0.77762(18) -0.01744(13) 0.0318(6) Uani 1 1 d . . .
H59 H 1.5944 0.7339 0.0121 0.038 Uiso 1 1 calc R G .
C60 C 1.51521(19) 0.76958(17) -0.04964(12) 0.0302(6) Uani 1 1 d . G .
C61 C 1.5210(2) 0.83245(18) -0.09379(13) 0.0337(6) Uani 1 1 d . . .
H61 H 1.4641 0.8273 -0.1161 0.040 Uiso 1 1 calc R G .
C62 C 1.6104(2) 0.90237(18) -0.10471(14) 0.0379(7) Uani 1 1 d . G .
H62 H 1.6151 0.9450 -0.1351 0.046 Uiso 1 1 calc R . .
C63 C 1.6932(2) 0.91055(18) -0.07151(14) 0.0373(7) Uani 1 1 d . . .
H63 H 1.7539 0.9595 -0.0790 0.045 Uiso 1 1 calc R G .
C64 C 1.35431(18) 0.64788(17) -0.07479(12) 0.0277(6) Uani 1 1 d . . .
C65 C 1.18181(18) 0.53175(16) -0.07640(12) 0.0263(6) Uani 1 1 d . . .
C66 C 1.16502(19) 0.52152(17) -0.13851(12) 0.0293(6) Uani 1 1 d . . .
H66 H 1.2135 0.5584 -0.1657 0.035 Uiso 1 1 calc R . .
C67 C 1.07744(19) 0.45737(17) -0.16080(12) 0.0307(6) Uani 1 1 d . . .
H67 H 1.0675 0.4505 -0.2035 0.037 Uiso 1 1 calc R . .
C68 C 1.00381(18) 0.40286(17) -0.12324(12) 0.0290(6) Uani 1 1 d . . .
C69 C 1.0214(2) 0.41511(18) -0.06118(13) 0.0343(6) Uani 1 1 d . . .
H69 H 0.9721 0.3794 -0.0340 0.041 Uiso 1 1 calc R . .
C70 C 1.10854(19) 0.47780(18) -0.03793(12) 0.0328(6) Uani 1 1 d . . .
H70 H 1.1186 0.4842 0.0047 0.039 Uiso 1 1 calc R . .
C71 C 0.91089(19) 0.32950(18) -0.14837(13) 0.0340(6) Uani 1 1 d . . .
H71A H 0.8945 0.3482 -0.1881 0.041 Uiso 1 1 calc R . .
H71B H 0.8560 0.3211 -0.1205 0.041 Uiso 1 1 calc R . .
C72 C 0.9225(2) 0.24041(18) -0.15624(14) 0.0360(7) Uani 1 1 d . . .
H72A H 0.9457 0.2257 -0.1173 0.043 Uiso 1 1 calc R . .
H72B H 0.9738 0.2484 -0.1868 0.043 Uiso 1 1 calc R . .
C73 C 0.8290(2) 0.16059(18) -0.17597(14) 0.0386(7) Uani 1 1 d . . .
H73A H 0.7789 0.1485 -0.1440 0.046 Uiso 1 1 calc R . .
H73B H 0.8027 0.1760 -0.2135 0.046 Uiso 1 1 calc R . .
C74 C 0.8485(2) 0.07626(19) -0.18734(15) 0.0473(8) Uani 1 1 d . . .
H74A H 0.8948 0.0868 -0.2208 0.071 Uiso 1 1 calc R . .
H74B H 0.7868 0.0257 -0.1980 0.071 Uiso 1 1 calc R . .
H74C H 0.8765 0.0620 -0.1506 0.071 Uiso 1 1 calc R . .
C75 C 1.8524(2) 0.79127(18) -0.06398(13) 0.0339(6) Uani 1 1 d . . .
H75 H 1.8076 0.8044 -0.0927 0.041 Uiso 1 1 calc R G 3
C76 C 1.85817(19) 0.70415(17) -0.08581(12) 0.0303(6) Uani 1 1 d . G .
C77 C 1.7722(2) 0.62995(18) -0.10067(12) 0.0310(6) Uani 1 1 d . . .
H77 H 1.7104 0.6335 -0.0953 0.037 Uiso 1 1 calc R G .
C78 C 1.7760(2) 0.55088(17) -0.12330(12) 0.0300(6) Uani 1 1 d . G .
C79 C 1.8661(2) 0.54451(19) -0.12985(12) 0.0333(6) Uani 1 1 d . . .
H79 H 1.8688 0.4904 -0.1452 0.040 Uiso 1 1 calc R G .
C80 C 1.9514(2) 0.61694(19) -0.11393(12) 0.0360(7) Uani 1 1 d . G .
H80 H 2.0129 0.6123 -0.1177 0.043 Uiso 1 1 calc R . .
C81 C 1.9477(2) 0.69642(19) -0.09250(12) 0.0333(6) Uani 1 1 d . . .
H81 H 2.0069 0.7462 -0.0822 0.040 Uiso 1 1 calc R G .
C82 C 1.6587(2) 0.39219(18) -0.12097(12) 0.0312(6) Uani 1 1 d . E .
C83 C 1.5256(3) 0.2375(3) -0.13019(19) 0.0261(10) Uiso 0.805(4) 1 d P E 1
C84 C 1.4273(3) 0.1951(3) -0.1415(2) 0.0328(11) Uani 0.805(4) 1 d P E 1
H84 H 1.3944 0.2267 -0.1617 0.039 Uiso 0.805(4) 1 calc PR E 1
C85 C 1.3746(3) 0.1075(2) -0.12421(19) 0.0297(9) Uani 0.805(4) 1 d P E 1
H85 H 1.3069 0.0786 -0.1345 0.036 Uiso 0.805(4) 1 calc PR E 1
C86 C 1.4198(3) 0.0606(2) -0.09172(19) 0.0309(8) Uani 0.805(4) 1 d P E 1
C87 C 1.5202(3) 0.1033(2) -0.0821(2) 0.0330(9) Uani 0.805(4) 1 d P E 1
H87 H 1.5528 0.0716 -0.0616 0.040 Uiso 0.805(4) 1 calc PR E 1
C88 C 1.5745(4) 0.1893(3) -0.1011(2) 0.0308(11) Uani 0.805(4) 1 d P E 1
H88 H 1.6436 0.2160 -0.0948 0.037 Uiso 0.805(4) 1 calc PR E 1
C89 C 1.3626(3) -0.0334(2) -0.06358(18) 0.0389(10) Uani 0.805(4) 1 d P E 1
H89A H 1.4069 -0.0657 -0.0620 0.047 Uiso 0.805(4) 1 calc PR E 1
H89B H 1.3462 -0.0242 -0.0213 0.047 Uiso 0.805(4) 1 calc PR E 1
C90 C 1.2724(4) -0.0913(3) -0.0950(3) 0.0706(15) Uani 0.805(4) 1 d P E 1
H90A H 1.2849 -0.0907 -0.1391 0.085 Uiso 0.805(4) 1 calc PR E 1
H90B H 1.2218 -0.0668 -0.0884 0.085 Uiso 0.805(4) 1 calc PR E 1
C91 C 1.2336(3) -0.1887(3) -0.0730(3) 0.0644(14) Uani 0.805(4) 1 d P E 1
H91A H 1.1758 -0.2253 -0.0983 0.077 Uiso 0.805(4) 1 calc PR E 1
H91B H 1.2847 -0.2124 -0.0802 0.077 Uiso 0.805(4) 1 calc PR E 1
C92 C 1.2050(4) -0.2027(5) -0.0088(3) 0.085(2) Uani 0.805(4) 1 d P E 1
H92A H 1.2618 -0.1681 0.0171 0.127 Uiso 0.805(4) 1 calc PR E 1
H92B H 1.1823 -0.2670 0.0005 0.127 Uiso 0.805(4) 1 calc PR E 1
H92C H 1.1521 -0.1824 -0.0012 0.127 Uiso 0.805(4) 1 calc PR E 1
C93 C 1.8754(2) 0.7743(2) 0.04375(13) 0.0373(7) Uani 1 1 d . . .
H93 H 1.8983 0.7268 0.0300 0.045 Uiso 1 1 calc R G 2
C94 C 1.82325(19) 0.74469(19) 0.10375(13) 0.0341(6) Uani 1 1 d . G .
C95 C 1.75377(19) 0.65729(19) 0.11043(13) 0.0328(6) Uani 1 1 d . . .
H95 H 1.7378 0.6166 0.0767 0.039 Uiso 1 1 calc R G .
C96 C 1.70714(19) 0.62803(18) 0.16515(13) 0.0336(6) Uani 1 1 d . G .
C97 C 1.7293(2) 0.6874(2) 0.21455(14) 0.0406(7) Uani 1 1 d . . .
H97 H 1.6975 0.6682 0.2522 0.049 Uiso 1 1 calc R G .
C98 C 1.7980(2) 0.7746(2) 0.20814(14) 0.0432(7) Uani 1 1 d . G .
H98 H 1.8132 0.8154 0.2417 0.052 Uiso 1 1 calc R . .
C99 C 1.8450(2) 0.8034(2) 0.15366(13) 0.0398(7) Uani 1 1 d . . .
H99 H 1.8924 0.8636 0.1502 0.048 Uiso 1 1 calc R G .
C100 C 1.5501(2) 0.50779(18) 0.19597(12) 0.0317(6) Uani 1 1 d . . .
C101 C 1.40743(19) 0.36355(18) 0.21671(12) 0.0307(6) Uani 1 1 d . . .
C102 C 1.3472(2) 0.39714(18) 0.24777(11) 0.0307(6) Uani 1 1 d . . .
H102 H 1.3724 0.4581 0.2616 0.037 Uiso 1 1 calc R . .
C103 C 1.2504(2) 0.34055(18) 0.25815(12) 0.0316(6) Uani 1 1 d . . .
H103 H 1.2096 0.3646 0.2784 0.038 Uiso 1 1 calc R . .
C104 C 1.2101(2) 0.25042(18) 0.24039(12) 0.0317(6) Uani 1 1 d . . .
C105 C 1.2730(2) 0.21755(18) 0.21182(13) 0.0358(7) Uani 1 1 d . . .
H105 H 1.2490 0.1556 0.2002 0.043 Uiso 1 1 calc R . .
C106 C 1.3698(2) 0.27338(19) 0.19998(13) 0.0368(7) Uani 1 1 d . . .
H106 H 1.4108 0.2493 0.1801 0.044 Uiso 1 1 calc R . .
C107 C 1.1022(2) 0.19357(18) 0.25102(13) 0.0367(7) Uani 1 1 d . I .
H10A H 1.0883 0.1994 0.2944 0.044 Uiso 1 1 calc R . .
H10B H 1.0630 0.2189 0.2270 0.044 Uiso 1 1 calc R . .
C108 C 1.0676(2) 0.0951(2) 0.23528(15) 0.0463(8) Uani 1 1 d . . .
H10C H 1.1072 0.0694 0.2586 0.056 Uiso 1 1 calc R H 1
H10D H 1.0792 0.0886 0.1916 0.056 Uiso 1 1 calc R H 1
C109 C 0.9582(2) 0.0406(2) 0.24851(16) 0.0540(9) Uani 1 1 d . I 1
H10E H 0.9452 -0.0244 0.2485 0.065 Uiso 1 1 calc R . .
H10F H 0.9434 0.0573 0.2895 0.065 Uiso 1 1 calc R . .
C110 C 0.8919(3) 0.0561(3) 0.20342(17) 0.0646(10) Uani 1 1 d . . .
H11B H 0.9034 0.1202 0.2038 0.097 Uiso 1 1 calc R I 1
H11C H 0.8234 0.0200 0.2139 0.097 Uiso 1 1 calc R I 1
H11D H 0.9051 0.0384 0.1629 0.097 Uiso 1 1 calc R I 1
C1S C 0.9624(8) 0.4942(6) 0.5252(4) 0.079(2) Uiso 0.50 1 d P . .
C2S C 1.0056(7) 0.5717(6) 0.5579(4) 0.083(3) Uiso 0.50 1 d P . .
C3S C 0.9792(4) 0.4389(4) 0.5642(3) 0.0380(13) Uiso 0.50 1 d P . .
C4S C 0.9747(7) 0.4910(6) 0.4693(4) 0.071(2) Uiso 0.50 1 d P . .
C5S C 0.8874(10) 0.5052(9) 0.4880(6) 0.129(4) Uiso 0.50 1 d P . .
C7S C 1.5319(6) 0.5044(5) -0.0287(3) 0.0447(16) Uiso 0.50 1 d P . .
C8S C 1.5165(7) 0.5568(6) -0.0670(4) 0.085(3) Uiso 0.50 1 d P . .
C6S C 1.4981(4) 0.4254(4) -0.0580(3) 0.0355(13) Uiso 0.50 1 d P . .
C2A C 0.5647(7) 0.1112(7) 0.4333(5) 0.036(2) Uiso 0.27 1 d P B 2
H2A1 H 0.5745 0.0599 0.4507 0.054 Uiso 0.27 1 calc PR B 2
H2A2 H 0.5424 0.0972 0.3911 0.054 Uiso 0.27 1 calc PR B 2
H2A3 H 0.5151 0.1231 0.4567 0.054 Uiso 0.27 1 calc PR B 2
C2B C 0.5288(8) 0.1395(7) 0.5413(5) 0.041(3) Uiso 0.27 1 d P B 3
H2B1 H 0.5085 0.1149 0.5002 0.061 Uiso 0.27 1 calc PR B 3
H2B2 H 0.4757 0.1517 0.5603 0.061 Uiso 0.27 1 calc PR B 3
H2B3 H 0.5432 0.0958 0.5655 0.061 Uiso 0.27 1 calc PR B 3
C57A C 1.9475(7) 0.8682(7) -0.0658(5) 0.038(2) Uiso 0.27 1 d P G 3
H57D H 1.9384 0.9239 -0.0568 0.057 Uiso 0.27 1 calc PR G 3
H57E H 1.9757 0.8718 -0.1062 0.057 Uiso 0.27 1 calc PR G 3
H57F H 1.9919 0.8605 -0.0355 0.057 Uiso 0.27 1 calc PR G 3
C57B C 1.9675(9) 0.8681(8) 0.0443(6) 0.050(3) Uiso 0.27 1 d P G 2
H57G H 1.9915 0.8830 0.0029 0.076 Uiso 0.27 1 calc PR G 2
H57H H 2.0196 0.8640 0.0699 0.076 Uiso 0.27 1 calc PR G 2
H57I H 1.9482 0.9153 0.0605 0.076 Uiso 0.27 1 calc PR G 2
C90A C 1.2616(12) -0.0620(11) -0.0549(8) 0.041(4) Uiso 0.195(4) 1 d P E 2
H90C H 1.2935 -0.0148 -0.0236 0.049 Uiso 0.195(4) 1 calc PR E 2
H90D H 1.2100 -0.0458 -0.0733 0.049 Uiso 0.195(4) 1 calc PR E 2
C91A C 1.2021(16) -0.1448(15) -0.0169(10) 0.058(5) Uiso 0.195(4) 1 d P E 2
H91C H 1.1975 -0.1291 0.0262 0.070 Uiso 0.195(4) 1 calc PR E 2
H91D H 1.1357 -0.1796 -0.0340 0.070 Uiso 0.195(4) 1 calc PR E 2
C92A C 1.243(4) -0.173(4) -0.022(3) 0.18(3) Uiso 0.195(4) 1 d P E 2
H92D H 1.2484 -0.2017 0.0152 0.268 Uiso 0.195(4) 1 d PR E 2
H92E H 1.3079 -0.1288 -0.0341 0.268 Uiso 0.195(4) 1 d PR E 2
H92F H 1.2163 -0.2183 -0.0547 0.268 Uiso 0.195(4) 1 d PR E 2
C89A C 1.3549(14) -0.0331(12) -0.1148(9) 0.058(5) Uiso 0.195(4) 1 d P E 2
H89C H 1.4036 -0.0582 -0.1039 0.070 Uiso 0.195(4) 1 calc PR E 2
H89D H 1.3224 -0.0630 -0.1531 0.070 Uiso 0.195(4) 1 calc PR E 2
C86A C 1.4080(13) 0.0646(12) -0.1260(10) 0.041(4) Uiso 0.195(4) 1 d P E 2
C87A C 1.5069(17) 0.1005(15) -0.1090(10) 0.052(7) Uiso 0.195(4) 1 d P E 2
H87A H 1.5368 0.0638 -0.0921 0.063 Uiso 0.195(4) 1 calc PR E 2
C85A C 1.3670(16) 0.1200(14) -0.1537(10) 0.052(6) Uiso 0.195(4) 1 d P E 2
H85A H 1.3013 0.0948 -0.1685 0.062 Uiso 0.195(4) 1 calc PR E 2
C88A C 1.5638(18) 0.1990(16) -0.1184(10) 0.028(6) Uiso 0.195(4) 1 d P E 2
H88A H 1.6308 0.2225 -0.1062 0.034 Uiso 0.195(4) 1 calc PR E 2
C84A C 1.4228(14) 0.2106(13) -0.1592(8) 0.022(5) Uiso 0.195(4) 1 d P E 2
H84A H 1.3913 0.2469 -0.1748 0.027 Uiso 0.195(4) 1 calc PR E 2
C52A C 1.3210(13) 0.8837(12) 0.7738(8) 0.052(5) Uiso 0.195(4) 1 d P E 2
H52C H 1.3325 0.8643 0.8145 0.062 Uiso 0.195(4) 1 calc PR E 2
H52D H 1.3123 0.9411 0.7786 0.062 Uiso 0.195(4) 1 calc PR E 2
C53A C 1.4122(17) 0.8981(17) 0.7315(10) 0.064(6) Uiso 0.195(4) 1 d P E 2
H53C H 1.4131 0.8381 0.7233 0.077 Uiso 0.195(4) 1 calc PR E 2
H53D H 1.3996 0.9208 0.6922 0.077 Uiso 0.195(4) 1 calc PR E 2
C49A C 1.2283(15) 0.8114(14) 0.7449(9) 0.037(6) Uiso 0.195(4) 1 d P E 2
C54A C 1.513(3) 0.960(3) 0.752(2) 0.151(16) Uiso 0.195(4) 1 d P E 2
H54C H 1.5055 1.0122 0.7717 0.182 Uiso 0.195(4) 1 calc PR E 2
H54D H 1.5298 0.9277 0.7858 0.182 Uiso 0.195(4) 1 calc PR E 2
C48A C 1.1792(17) 0.7272(17) 0.7739(12) 0.044(8) Uiso 0.195(4) 1 d P E 2
H48A H 1.2005 0.7189 0.8131 0.053 Uiso 0.195(4) 1 calc PR E 2
C50A C 1.1806(17) 0.8265(18) 0.6956(12) 0.022(6) Uiso 0.195(4) 1 d P E 2
H50A H 1.2052 0.8849 0.6785 0.027 Uiso 0.195(4) 1 calc PR E 2
C9S C 1.4764(10) 0.4875(8) -0.0307(5) 0.101(3) Uiso 0.50 1 d P . .
C10S C 1.6058(15) 0.4965(13) 0.0010(10) 0.210(8) Uiso 0.50 1 d P . .
C83A C 1.5314(11) 0.2578(11) -0.1421(7) 0.041(6) Uiso 0.195(4) 1 d P E 2
H55A H 1.5756 0.9214 0.7292 0.061 Uiso 1 1 d R . .
H55B H 1.5727 0.9836 0.6812 0.061 Uiso 1 1 d R . .
H55C H 1.6485 1.0276 0.7408 0.061 Uiso 1 1 d 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 0.0347(11) 0.0401(11) 0.0243(11) -0.0027(8) -0.0056(8) 0.0173(9)
N1 0.0306(12) 0.0291(11) 0.0266(12) -0.0018(9) -0.0032(9) 0.0146(10)
C1 0.0359(16) 0.0363(15) 0.0343(16) 0.0069(12) 0.0011(12) 0.0194(13)
O2 0.0425(12) 0.0358(10) 0.0345(11) -0.0052(8) 0.0073(9) 0.0219(9)
N2 0.0341(14) 0.0495(15) 0.0242(12) -0.0079(11) -0.0004(10) 0.0092(12)
O3 0.0338(11) 0.0339(10) 0.0349(11) -0.0026(8) -0.0046(8) 0.0215(9)
N3 0.0316(13) 0.0456(14) 0.0204(12) -0.0037(10) -0.0028(9) 0.0153(11)
C3 0.0372(16) 0.0297(14) 0.0279(15) 0.0052(11) -0.0017(12) 0.0168(13)
O4 0.0293(10) 0.0400(11) 0.0309(11) -0.0031(8) 0.0041(8) 0.0132(9)
N4 0.0373(14) 0.0307(12) 0.0419(14) -0.0057(10) 0.0078(11) 0.0175(11)
C4 0.0401(17) 0.0311(14) 0.0255(15) -0.0017(11) 0.0002(12) 0.0164(13)
O5 0.0388(11) 0.0350(10) 0.0326(11) 0.0002(8) -0.0078(9) 0.0152(9)
N5 0.0356(13) 0.0289(12) 0.0336(13) -0.0037(10) 0.0067(10) 0.0174(11)
C5 0.0320(15) 0.0382(15) 0.0258(15) -0.0012(12) -0.0023(11) 0.0165(13)
O6 0.0321(11) 0.0372(11) 0.0489(13) -0.0031(9) 0.0004(9) 0.0171(9)
N6 0.0356(13) 0.0311(12) 0.0377(14) -0.0004(10) -0.0091(10) 0.0185(11)
C6 0.0368(17) 0.0432(16) 0.0378(17) 0.0003(13) 0.0028(13) 0.0244(14)
N7 0.0311(13) 0.0322(12) 0.0367(13) -0.0007(10) -0.0055(10) 0.0185(11)
C7 0.0453(18) 0.0328(15) 0.0447(18) -0.0061(13) 0.0018(14) 0.0209(14)
N8 0.0237(12) 0.0331(12) 0.0363(13) -0.0048(10) -0.0002(9) 0.0134(10)
C8 0.0377(17) 0.0320(15) 0.0390(17) 0.0004(12) -0.0037(13) 0.0144(13)
N9 0.0288(13) 0.0420(13) 0.0291(13) 0.0026(10) -0.0019(10) 0.0054(11)
C9 0.0320(15) 0.0360(15) 0.0279(16) -0.0035(12) -0.0043(12) 0.0197(13)
N10 0.0296(13) 0.0371(13) 0.0251(12) -0.0006(10) -0.0008(9) 0.0098(11)
C10 0.0290(15) 0.0340(14) 0.0277(14) -0.0026(11) -0.0042(11) 0.0182(12)
N11 0.0390(14) 0.0362(13) 0.0351(14) -0.0011(10) -0.0120(11) 0.0165(11)
C11 0.0342(16) 0.0379(15) 0.0272(15) -0.0066(12) -0.0053(12) 0.0201(13)
N12 0.0415(15) 0.0385(14) 0.0346(14) -0.0029(11) -0.0093(11) 0.0118(12)
C12 0.0315(15) 0.0316(14) 0.0334(16) -0.0083(12) -0.0074(12) 0.0167(13)
N13 0.0347(14) 0.0359(13) 0.0507(16) -0.0057(11) 0.0076(11) 0.0157(11)
C13 0.0276(15) 0.0335(14) 0.0370(16) -0.0021(12) -0.0062(12) 0.0188(12)
N14 0.0334(13) 0.0382(13) 0.0420(14) 0.0026(11) 0.0047(11) 0.0216(11)
C14 0.0321(15) 0.0401(15) 0.0272(15) -0.0044(12) -0.0019(11) 0.0196(13)
C15 0.0325(15) 0.0368(15) 0.0274(15) -0.0061(12) -0.0066(11) 0.0183(13)
C16 0.0311(16) 0.0400(16) 0.0379(17) -0.0050(13) -0.0034(12) 0.0170(13)
C17 0.0384(18) 0.0489(19) 0.065(2) 0.0157(16) 0.0062(16) 0.0194(16)
C18 0.0436(18) 0.0457(18) 0.0474(19) 0.0012(15) 0.0091(15) 0.0173(15)
C19 0.063(2) 0.054(2) 0.091(3) 0.019(2) 0.017(2) 0.020(2)
C20 0.0425(17) 0.0331(15) 0.0266(15) -0.0067(12) -0.0057(12) 0.0183(13)
C21 0.0402(17) 0.0297(14) 0.0272(15) -0.0073(11) -0.0059(12) 0.0170(13)
C22 0.0329(16) 0.0327(15) 0.0323(15) -0.0060(12) -0.0051(12) 0.0185(13)
C23 0.0366(16) 0.0293(14) 0.0302(15) -0.0052(11) 0.0013(12) 0.0170(13)
C24 0.0418(17) 0.0334(15) 0.0326(16) -0.0027(12) -0.0078(13) 0.0198(14)
C25 0.0344(16) 0.0406(16) 0.0386(17) -0.0032(13) -0.0099(13) 0.0206(14)
C26 0.0339(16) 0.0354(15) 0.0372(16) -0.0055(12) -0.0049(12) 0.0137(13)
C27 0.0369(16) 0.0327(14) 0.0250(14) -0.0019(11) -0.0021(12) 0.0196(13)
C28 0.0383(16) 0.0313(14) 0.0234(14) -0.0008(11) -0.0012(11) 0.0194(13)
C29 0.0331(16) 0.0340(15) 0.0381(16) -0.0035(12) -0.0053(12) 0.0168(13)
C30 0.0381(17) 0.0344(15) 0.0469(18) -0.0017(13) -0.0028(13) 0.0239(14)
C31 0.0391(17) 0.0347(15) 0.0391(17) 0.0025(13) -0.0019(13) 0.0186(14)
C32 0.0318(15) 0.0375(16) 0.0374(16) 0.0065(13) 0.0008(12) 0.0157(13)
C33 0.0353(16) 0.0381(15) 0.0304(15) 0.0051(12) 0.0044(12) 0.0213(13)
C34 0.0495(19) 0.0408(17) 0.0439(18) 0.0011(14) 0.0040(14) 0.0230(15)
C35 0.0449(19) 0.0501(19) 0.054(2) -0.0066(16) -0.0092(15) 0.0224(16)
C36 0.0425(18) 0.0375(16) 0.058(2) -0.0068(15) -0.0112(15) 0.0140(15)
C37 0.050(2) 0.0431(18) 0.058(2) -0.0090(16) -0.0161(16) 0.0157(16)
C38 0.0335(16) 0.0440(16) 0.0338(16) -0.0069(13) -0.0035(12) 0.0217(14)
C39 0.0246(14) 0.0390(15) 0.0360(16) -0.0022(12) -0.0030(11) 0.0183(13)
C40 0.0303(15) 0.0369(15) 0.0314(15) -0.0007(12) -0.0013(11) 0.0182(13)
C41 0.0276(14) 0.0336(14) 0.0307(15) 0.0000(12) -0.0018(11) 0.0172(12)
C42 0.0325(16) 0.0439(17) 0.0303(16) -0.0045(13) -0.0035(12) 0.0196(14)
C43 0.0320(16) 0.0423(17) 0.0320(16) 0.0040(13) 0.0014(12) 0.0152(14)
C44 0.0294(15) 0.0381(15) 0.0406(17) 0.0001(13) 0.0000(12) 0.0134(13)
C45 0.0318(15) 0.0331(15) 0.0243(14) -0.0041(11) 0.0019(11) 0.0178(13)
C46 0.0340(15) 0.0316(14) 0.0255(14) -0.0070(11) -0.0008(11) 0.0170(13)
C47 0.0425(17) 0.0317(14) 0.0269(15) -0.0024(12) -0.0001(12) 0.0156(14)
C48 0.031(2) 0.037(2) 0.024(2) -0.0039(16) -0.0058(18) 0.016(2)
C49 0.030(2) 0.032(2) 0.031(2) -0.0064(16) -0.0016(17) 0.0153(19)
C50 0.030(3) 0.026(2) 0.033(3) -0.0024(15) 0.003(2) 0.012(2)
C51 0.0415(17) 0.0324(15) 0.0281(15) -0.0023(12) -0.0030(12) 0.0201(14)
C52 0.038(2) 0.041(2) 0.033(2) -0.0001(17) -0.0014(17) 0.0167(19)
C53 0.037(2) 0.043(2) 0.044(2) 0.0025(18) -0.0038(17) 0.0135(19)
C54 0.035(2) 0.047(2) 0.046(2) -0.0025(19) -0.0056(17) 0.0096(19)
C55 0.044(2) 0.079(3) 0.067(3) 0.000(2) 0.0001(19) 0.007(2)
C56 0.0266(15) 0.0358(15) 0.0461(18) -0.0125(13) -0.0026(12) 0.0141(13)
C58 0.0277(15) 0.0290(14) 0.0413(17) -0.0086(12) 0.0032(12) 0.0143(12)
C59 0.0303(15) 0.0283(14) 0.0370(16) -0.0028(12) -0.0026(12) 0.0121(12)
C60 0.0249(14) 0.0297(14) 0.0368(16) -0.0042(12) 0.0002(11) 0.0118(12)
C61 0.0293(15) 0.0347(15) 0.0421(17) -0.0019(13) -0.0001(12) 0.0180(13)
C62 0.0402(18) 0.0311(15) 0.0462(18) 0.0051(13) 0.0070(14) 0.0180(14)
C63 0.0319(16) 0.0276(14) 0.0519(19) 0.0007(13) 0.0087(14) 0.0113(13)
C64 0.0225(14) 0.0299(14) 0.0341(17) -0.0009(12) -0.0022(11) 0.0141(12)
C65 0.0214(13) 0.0263(13) 0.0324(15) 0.0012(11) -0.0016(11) 0.0108(11)
C66 0.0293(15) 0.0318(14) 0.0286(15) 0.0047(11) -0.0003(11) 0.0138(12)
C67 0.0314(15) 0.0336(14) 0.0294(15) -0.0007(12) -0.0067(12) 0.0156(13)
C68 0.0259(14) 0.0298(14) 0.0356(16) -0.0010(12) -0.0033(11) 0.0159(12)
C69 0.0288(15) 0.0358(15) 0.0356(16) 0.0033(12) 0.0040(12) 0.0098(13)
C70 0.0303(15) 0.0404(16) 0.0279(15) -0.0006(12) -0.0007(12) 0.0144(13)
C71 0.0267(15) 0.0377(15) 0.0391(17) -0.0034(13) -0.0051(12) 0.0147(13)
C72 0.0303(15) 0.0340(15) 0.0428(17) -0.0031(13) -0.0039(12) 0.0122(13)
C73 0.0357(16) 0.0383(16) 0.0394(17) -0.0039(13) 0.0014(13) 0.0125(14)
C74 0.050(2) 0.0336(16) 0.051(2) -0.0006(14) 0.0006(15) 0.0090(15)
C75 0.0375(16) 0.0338(15) 0.0352(16) 0.0023(12) 0.0063(12) 0.0192(13)
C76 0.0327(15) 0.0322(14) 0.0265(14) 0.0041(11) 0.0047(11) 0.0132(13)
C77 0.0292(15) 0.0367(15) 0.0308(15) 0.0049(12) 0.0043(11) 0.0169(13)
C78 0.0349(16) 0.0329(14) 0.0246(14) 0.0021(11) -0.0014(11) 0.0160(13)
C79 0.0408(17) 0.0375(15) 0.0279(15) -0.0014(12) 0.0004(12) 0.0223(14)
C80 0.0341(16) 0.0475(17) 0.0337(16) 0.0040(13) 0.0073(12) 0.0236(14)
C81 0.0269(15) 0.0386(15) 0.0338(16) 0.0012(12) 0.0038(12) 0.0123(13)
C82 0.0342(16) 0.0332(15) 0.0266(15) -0.0024(12) -0.0001(12) 0.0139(13)
C84 0.046(3) 0.038(3) 0.024(2) -0.004(2) -0.0091(19) 0.027(2)
C85 0.029(2) 0.029(2) 0.032(2) -0.0128(17) -0.0055(16) 0.0136(16)
C86 0.039(2) 0.0314(19) 0.027(2) -0.0054(15) -0.0009(16) 0.0192(17)
C87 0.037(2) 0.032(2) 0.035(3) -0.0077(18) -0.0030(19) 0.0186(18)
C88 0.036(3) 0.034(3) 0.029(3) -0.002(2) -0.005(2) 0.0205(19)
C89 0.048(2) 0.040(2) 0.040(2) -0.0028(17) -0.0050(17) 0.0289(19)
C90 0.071(3) 0.067(3) 0.080(4) 0.013(3) 0.017(3) 0.033(3)
C91 0.046(3) 0.071(3) 0.082(4) 0.015(3) 0.020(2) 0.030(2)
C92 0.039(3) 0.090(4) 0.097(5) 0.054(4) -0.009(3) -0.006(3)
C93 0.0292(15) 0.0512(18) 0.0362(16) -0.0026(13) 0.0002(12) 0.0213(14)
C94 0.0214(14) 0.0465(17) 0.0380(16) -0.0050(13) -0.0026(12) 0.0174(13)
C95 0.0286(15) 0.0408(16) 0.0347(16) -0.0095(12) -0.0041(12) 0.0201(13)
C96 0.0256(15) 0.0380(16) 0.0387(17) -0.0042(13) -0.0016(12) 0.0144(13)
C97 0.0347(17) 0.0500(18) 0.0345(17) -0.0064(14) 0.0006(13) 0.0144(15)
C98 0.0345(17) 0.0497(18) 0.0369(17) -0.0136(14) -0.0033(13) 0.0083(15)
C99 0.0296(16) 0.0421(17) 0.0422(18) -0.0088(14) -0.0013(13) 0.0090(13)
C100 0.0321(16) 0.0358(15) 0.0298(15) -0.0006(12) -0.0029(12) 0.0163(13)
C101 0.0323(15) 0.0356(15) 0.0279(15) 0.0029(12) 0.0012(11) 0.0172(13)
C102 0.0361(16) 0.0350(15) 0.0231(14) -0.0048(11) -0.0035(11) 0.0166(13)
C103 0.0353(16) 0.0383(15) 0.0248(14) -0.0030(12) 0.0024(11) 0.0186(13)
C104 0.0366(16) 0.0384(15) 0.0235(14) 0.0017(12) 0.0032(11) 0.0185(13)
C105 0.0438(18) 0.0309(14) 0.0352(16) 0.0001(12) 0.0081(13) 0.0174(14)
C106 0.0434(18) 0.0380(16) 0.0372(17) 0.0024(13) 0.0106(13) 0.0247(14)
C107 0.0388(17) 0.0386(16) 0.0350(16) -0.0011(13) 0.0046(13) 0.0179(14)
C108 0.0422(18) 0.0464(18) 0.050(2) -0.0066(15) -0.0033(15) 0.0177(15)
C109 0.054(2) 0.0436(18) 0.061(2) -0.0050(16) -0.0059(17) 0.0161(17)
C110 0.056(2) 0.069(2) 0.066(2) -0.018(2) -0.0187(19) 0.023(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.237(3) . ?
N1 C38 1.477(3) . ?
N1 C1 1.483(3) . ?
N1 C20 1.483(3) . ?
C1 C3 1.514(4) . ?
C1 C2 1.517(7) . ?
O2 C27 1.238(3) . ?
N2 C9 1.369(3) . ?
N2 C5 1.424(3) . ?
O3 C45 1.239(3) . ?
N3 C9 1.345(3) . ?
N3 C10 1.419(3) . ?
C3 C8 1.387(4) . ?
C3 C4 1.395(4) . ?
O4 C64 1.237(3) . ?
N4 C27 1.365(3) . ?
N4 C23 1.425(3) . ?
C4 C5 1.380(4) . ?
O5 C82 1.238(3) . ?
N5 C27 1.356(3) . ?
N5 C28 1.423(3) . ?
C5 C6 1.392(4) . ?
O6 C100 1.228(3) . ?
N6 C45 1.369(3) . ?
N6 C41 1.423(3) . ?
C6 C7 1.382(4) . ?
N7 C45 1.349(3) . ?
N7 C46 1.430(3) . ?
C7 C8 1.396(4) . ?
N8 C93 1.473(4) . ?
N8 C75 1.477(3) . ?
N8 C56 1.484(3) . ?
N9 C64 1.362(3) . ?
N9 C60 1.425(3) . ?
N10 C64 1.364(3) . ?
N10 C65 1.417(3) . ?
C10 C15 1.393(4) . ?
C10 C11 1.396(4) . ?
N11 C82 1.365(3) . ?
N11 C78 1.426(3) . ?
C11 C12 1.379(4) . ?
N12 C83A 1.119(16) . ?
N12 C82 1.360(3) . ?
N12 C83 1.463(5) . ?
C12 C13 1.386(4) . ?
N13 C100 1.367(3) . ?
N13 C96 1.419(4) . ?
C13 C14 1.387(4) . ?
C13 C16 1.505(4) . ?
N14 C100 1.366(3) . ?
N14 C101 1.421(3) . ?
C14 C15 1.391(4) . ?
C16 C17 1.525(4) . ?
C17 C18 1.514(4) . ?
C18 C19 1.498(5) . ?
C20 C2A 1.478(10) . ?
C20 C21 1.508(4) . ?
C21 C26 1.394(4) . ?
C21 C22 1.400(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.386(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.391(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.393(4) . ?
C31 C34 1.539(4) . ?
C32 C33 1.397(4) . ?
C34 C35 1.488(4) . ?
C35 C36 1.525(4) . ?
C36 C37 1.515(4) . ?
C38 C39 1.524(4) . ?
C38 C2B 1.554(10) . ?
C39 C40 1.391(4) . ?
C39 C44 1.391(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.388(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.387(4) . ?
C46 C47 1.387(4) . ?
C46 C51 1.393(4) . ?
C47 C48A 1.26(3) . ?
C47 C48 1.415(5) . ?
C48 C49 1.386(6) . ?
C49 C50 1.383(7) . ?
C49 C52 1.514(6) . ?
C50 C51 1.437(6) . ?
C51 C50A 1.21(3) . ?
C52 C53 1.520(5) . ?
C53 C54 1.515(5) . ?
C54 C55 1.482(6) . ?
C55 C54A 1.12(4) . ?
C56 C57 1.505(7) . ?
C56 C58 1.513(4) . ?
C58 C59 1.390(4) . ?
C58 C63 1.391(4) . ?
C59 C60 1.387(4) . ?
C60 C61 1.394(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.388(4) . ?
C65 C66 1.386(4) . ?
C65 C70 1.391(4) . ?
C66 C67 1.384(4) . ?
C67 C68 1.384(4) . ?
C68 C69 1.389(4) . ?
C68 C71 1.513(4) . ?
C69 C70 1.379(4) . ?
C71 C72 1.525(4) . ?
C72 C73 1.528(4) . ?
C73 C74 1.521(4) . ?
C75 C57A 1.464(10) . ?
C75 C76 1.517(4) . ?
C76 C81 1.392(4) . ?
C76 C77 1.394(4) . ?
C77 C78 1.389(4) . ?
C78 C79 1.391(4) . ?
C79 C80 1.380(4) . ?
C80 C81 1.385(4) . ?
C83 C84 1.363(6) . ?
C83 C88 1.417(7) . ?
C84 C85 1.377(6) . ?
C85 C86 1.396(6) . ?
C86 C87 1.385(5) . ?
C86 C89 1.555(5) . ?
C87 C88 1.372(6) . ?
C89 C90 1.458(6) . ?
C90 C91 1.532(6) . ?
C91 C92 1.473(9) . ?
C93 C94 1.520(4) . ?
C93 C57B 1.586(12) . ?
C94 C95 1.388(4) . ?
C94 C99 1.394(4) . ?
C95 C96 1.385(4) . ?
C96 C97 1.391(4) . ?
C97 C98 1.382(4) . ?
C98 C99 1.382(4) . ?
C101 C106 1.381(4) . ?
C101 C102 1.395(4) . ?
C102 C103 1.385(4) . ?
C103 C104 1.387(4) . ?
C104 C105 1.394(4) . ?
C104 C107 1.518(4) . ?
C105 C106 1.388(4) . ?
C107 C108 1.500(4) . ?
C108 C109 1.540(4) . ?
C109 C110 1.489(5) . ?
C1S C4S 0.874(10) 2_766 ?
C1S C4S 1.250(10) . ?
C1S C3S 1.340(11) . ?
C1S C2S 1.354(13) . ?
C1S C5S 1.450(16) . ?
C1S C1S 1.538(19) 2_766 ?
C2S C4S 1.302(12) 2_766 ?
C2S C3S 2.030(11) . ?
C3S C4S 1.306(10) 2_766 ?
C4S C1S 0.874(10) 2_766 ?
C4S C2S 1.302(12) 2_766 ?
C4S C3S 1.306(10) 2_766 ?
C4S C5S 1.465(16) . ?
C4S C4S 1.512(18) 2_766 ?
C7S C9S 0.759(12) . ?
C7S C8S 1.287(11) . ?
C7S C10S 1.32(2) . ?
C7S C9S 1.325(11) 2_865 ?
C7S C6S 1.329(9) . ?
C7S C7S 1.557(14) 2_865 ?
C8S C9S 1.321(14) . ?
C6S C9S 1.311(13) . ?
C6S C10S 2.01(2) . ?
C90A C91A 1.54(3) . ?
C90A C89A 1.84(2) . ?
C91A C92A 0.89(6) . ?
C89A C86A 1.48(2) . ?
C86A C87A 1.40(3) . ?
C86A C85A 1.41(3) . ?
C87A C88A 1.49(3) . ?
C85A C84A 1.37(3) . ?
C88A C83A 1.34(3) . ?
C84A C83A 1.53(3) . ?
C52A C49A 1.54(3) . ?
C52A C53A 1.59(3) . ?
C53A C54A 1.50(4) . ?
C49A C50A 1.37(3) . ?
C49A C48A 1.42(3) . ?
C9S C7S 1.325(11) 2_865 ?
C9S C9S 1.50(2) 2_865 ?
C9S C10S 1.50(2) 2_865 ?
C9S C10S 1.99(2) . ?
C10S C9S 1.50(2) 2_865 ?

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
C38 N1 C1 111.0(2) . . ?
C38 N1 C20 111.0(2) . . ?
C1 N1 C20 111.2(2) . . ?
N1 C1 C3 111.6(2) . . ?
N1 C1 C2 112.7(3) . . ?
C3 C1 C2 114.1(3) . . ?
C9 N2 C5 125.4(2) . . ?
C9 N3 C10 127.9(2) . . ?
C8 C3 C4 118.4(3) . . ?
C8 C3 C1 121.9(2) . . ?
C4 C3 C1 119.7(2) . . ?
C27 N4 C23 122.6(2) . . ?
C5 C4 C3 121.3(2) . . ?
C27 N5 C28 125.5(2) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 N2 119.1(2) . . ?
C6 C5 N2 120.9(2) . . ?
C45 N6 C41 124.6(2) . . ?
C7 C6 C5 119.6(3) . . ?
C45 N7 C46 126.7(2) . . ?
C6 C7 C8 120.1(3) . . ?
C93 N8 C75 111.1(2) . . ?
C93 N8 C56 111.9(2) . . ?
C75 N8 C56 111.1(2) . . ?
C3 C8 C7 120.7(3) . . ?
C64 N9 C60 124.8(2) . . ?
O1 C9 N3 124.9(2) . . ?
O1 C9 N2 122.0(2) . . ?
N3 C9 N2 113.1(2) . . ?
C64 N10 C65 128.1(2) . . ?
C15 C10 C11 118.8(2) . . ?
C15 C10 N3 124.3(2) . . ?
C11 C10 N3 116.8(2) . . ?
C82 N11 C78 123.7(2) . . ?
C12 C11 C10 120.5(2) . . ?
C83A N12 C82 133.6(8) . . ?
C83A N12 C83 9.6(9) . . ?
C82 N12 C83 124.5(3) . . ?
C11 C12 C13 121.7(2) . . ?
C100 N13 C96 125.1(2) . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C16 120.8(2) . . ?
C14 C13 C16 121.8(2) . . ?
C100 N14 C101 127.2(2) . . ?
C13 C14 C15 122.3(3) . . ?
C14 C15 C10 119.4(2) . . ?
C13 C16 C17 113.1(2) . . ?
C18 C17 C16 114.2(3) . . ?
C19 C18 C17 114.0(3) . . ?
C2A C20 N1 110.7(4) . . ?
C2A C20 C21 115.6(4) . . ?
N1 C20 C21 112.9(2) . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 C20 121.2(2) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 121.1(2) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 N4 120.0(2) . . ?
C24 C23 N4 119.9(2) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 120.7(3) . . ?
C25 C26 C21 120.7(3) . . ?
O2 C27 N5 123.5(2) . . ?
O2 C27 N4 121.8(2) . . ?
N5 C27 N4 114.6(2) . . ?
C29 C28 C33 118.4(2) . . ?
C29 C28 N5 122.6(2) . . ?
C33 C28 N5 119.1(2) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 122.4(3) . . ?
C30 C31 C32 117.1(3) . . ?
C30 C31 C34 119.2(3) . . ?
C32 C31 C34 123.6(3) . . ?
C31 C32 C33 121.1(3) . . ?
C28 C33 C32 120.7(3) . . ?
C35 C34 C31 117.3(3) . . ?
C34 C35 C36 112.7(3) . . ?
C37 C36 C35 115.7(3) . . ?
N1 C38 C39 112.5(2) . . ?
N1 C38 C2B 109.0(4) . . ?
C39 C38 C2B 116.3(5) . . ?
C40 C39 C44 119.0(3) . . ?
C40 C39 C38 119.9(2) . . ?
C44 C39 C38 121.1(2) . . ?
C41 C40 C39 120.8(3) . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 N6 119.3(2) . . ?
C42 C41 N6 120.6(2) . . ?
C41 C42 C43 119.4(3) . . ?
C44 C43 C42 120.5(3) . . ?
C43 C44 C39 120.3(3) . . ?
O3 C45 N7 124.7(2) . . ?
O3 C45 N6 121.7(2) . . ?
N7 C45 N6 113.6(2) . . ?
C47 C46 C51 119.0(3) . . ?
C47 C46 N7 123.7(2) . . ?
C51 C46 N7 117.3(2) . . ?
C48A C47 C46 117.0(12) . . ?
C48A C47 C48 21.2(9) . . ?
C46 C47 C48 119.8(3) . . ?
C49 C48 C47 122.4(4) . . ?
C50 C49 C48 117.3(4) . . ?
C50 C49 C52 122.4(4) . . ?
C48 C49 C52 120.3(4) . . ?
C49 C50 C51 121.5(4) . . ?
C50A C51 C46 121.0(13) . . ?
C50A C51 C50 15.1(11) . . ?
C46 C51 C50 119.6(3) . . ?
C49 C52 C53 115.4(3) . . ?
C54 C53 C52 113.0(3) . . ?
C55 C54 C53 115.9(4) . . ?
C54A C55 C54 35(2) . . ?
N8 C56 C57 114.3(3) . . ?
N8 C56 C58 111.3(2) . . ?
C57 C56 C58 114.1(3) . . ?
C59 C58 C63 118.0(3) . . ?
C59 C58 C56 119.8(3) . . ?
C63 C58 C56 122.2(2) . . ?
C60 C59 C58 121.4(3) . . ?
C59 C60 C61 119.8(2) . . ?
C59 C60 N9 119.0(2) . . ?
C61 C60 N9 121.1(2) . . ?
C62 C61 C60 119.3(3) . . ?
C61 C62 C63 120.4(3) . . ?
C62 C63 C58 121.1(3) . . ?
O4 C64 N9 123.2(2) . . ?
O4 C64 N10 123.9(2) . . ?
N9 C64 N10 112.9(2) . . ?
C66 C65 C70 118.6(2) . . ?
C66 C65 N10 125.2(2) . . ?
C70 C65 N10 116.3(2) . . ?
C67 C66 C65 119.8(2) . . ?
C66 C67 C68 122.5(3) . . ?
C67 C68 C69 116.9(2) . . ?
C67 C68 C71 121.8(2) . . ?
C69 C68 C71 121.2(2) . . ?
C70 C69 C68 121.7(3) . . ?
C69 C70 C65 120.6(3) . . ?
C68 C71 C72 111.4(2) . . ?
C71 C72 C73 114.7(2) . . ?
C74 C73 C72 111.4(2) . . ?
C57A C75 N8 111.3(5) . . ?
C57A C75 C76 112.6(5) . . ?
N8 C75 C76 111.7(2) . . ?
C81 C76 C77 118.6(2) . . ?
C81 C76 C75 121.7(2) . . ?
C77 C76 C75 119.6(2) . . ?
C78 C77 C76 120.6(2) . . ?
C77 C78 C79 119.9(3) . . ?
C77 C78 N11 119.7(2) . . ?
C79 C78 N11 120.3(2) . . ?
C80 C79 C78 119.8(3) . . ?
C79 C80 C81 120.2(3) . . ?
C80 C81 C76 120.8(3) . . ?
O5 C82 N12 123.8(2) . . ?
O5 C82 N11 122.1(2) . . ?
N12 C82 N11 114.1(2) . . ?
C84 C83 C88 118.9(4) . . ?
C84 C83 N12 118.7(4) . . ?
C88 C83 N12 122.5(3) . . ?
C83 C84 C85 121.6(4) . . ?
C84 C85 C86 120.7(4) . . ?
C87 C86 C85 117.3(3) . . ?
C87 C86 C89 119.2(3) . . ?
C85 C86 C89 123.5(3) . . ?
C88 C87 C86 122.7(4) . . ?
C87 C88 C83 118.7(4) . . ?
C90 C89 C86 116.1(3) . . ?
C89 C90 C91 112.3(4) . . ?
C92 C91 C90 116.4(5) . . ?
N8 C93 C94 111.3(2) . . ?
N8 C93 C57B 105.6(5) . . ?
C94 C93 C57B 116.4(5) . . ?
C95 C94 C99 118.3(3) . . ?
C95 C94 C93 120.4(3) . . ?
C99 C94 C93 121.2(3) . . ?
C96 C95 C94 121.5(3) . . ?
C95 C96 C97 119.6(3) . . ?
C95 C96 N13 119.5(2) . . ?
C97 C96 N13 120.8(3) . . ?
C98 C97 C96 119.2(3) . . ?
C99 C98 C97 121.1(3) . . ?
C98 C99 C94 120.3(3) . . ?
O6 C100 N14 124.0(2) . . ?
O6 C100 N13 123.2(2) . . ?
N14 C100 N13 112.7(2) . . ?
C106 C101 C102 118.8(2) . . ?
C106 C101 N14 117.0(2) . . ?
C102 C101 N14 124.2(2) . . ?
C103 C102 C101 119.2(2) . . ?
C102 C103 C104 123.1(3) . . ?
C103 C104 C105 116.5(3) . . ?
C103 C104 C107 120.0(2) . . ?
C105 C104 C107 123.4(2) . . ?
C106 C105 C104 121.4(3) . . ?
C101 C106 C105 120.9(3) . . ?
C108 C107 C104 116.0(2) . . ?
C107 C108 C109 113.6(3) . . ?
C110 C109 C108 112.8(3) . . ?
C4S C1S C4S 89.0(12) 2_766 . ?
C4S C1S C3S 68.6(10) 2_766 . ?
C4S C1S C3S 122.8(9) . . ?
C4S C1S C2S 67.6(10) 2_766 . ?
C4S C1S C2S 121.8(9) . . ?
C3S C1S C2S 97.8(8) . . ?
C4S C1S C5S 146.1(14) 2_766 . ?
C4S C1S C5S 65.2(9) . . ?
C3S C1S C5S 143.6(10) . . ?
C2S C1S C5S 106.4(9) . . ?
C4S C1S C1S 54.4(9) 2_766 2_766 ?
C4S C1S C1S 34.6(6) . 2_766 ?
C3S C1S C1S 103.5(10) . 2_766 ?
C2S C1S C1S 102.2(10) . 2_766 ?
C5S C1S C1S 97.5(10) . 2_766 ?
C4S C2S C1S 38.4(5) 2_766 . ?
C4S C2S C3S 39.0(5) 2_766 . ?
C1S C2S C3S 40.8(5) . . ?
C4S C3S C1S 38.5(5) 2_766 . ?
C4S C3S C2S 38.8(5) 2_766 . ?
C1S C3S C2S 41.4(5) . . ?
C1S C4S C1S 91.0(12) 2_766 . ?
C1S C4S C2S 74.0(10) 2_766 2_766 ?
C1S C4S C2S 124.1(9) . 2_766 ?
C1S C4S C3S 72.8(10) 2_766 2_766 ?
C1S C4S C3S 124.6(8) . 2_766 ?
C2S C4S C3S 102.2(8) 2_766 2_766 ?
C1S C4S C5S 146.8(14) 2_766 . ?
C1S C4S C5S 64.0(9) . . ?
C2S C4S C5S 137.6(10) 2_766 . ?
C3S C4S C5S 102.5(8) 2_766 . ?
C1S C4S C4S 55.7(9) 2_766 2_766 ?
C1S C4S C4S 35.3(6) . 2_766 ?
C2S C4S C4S 107.7(10) 2_766 2_766 ?
C3S C4S C4S 107.4(9) 2_766 2_766 ?
C5S C4S C4S 96.9(10) . 2_766 ?
C1S C5S C4S 50.8(6) . . ?
C9S C7S C8S 75.5(12) . . ?
C9S C7S C10S 144.4(17) . . ?
C8S C7S C10S 139.6(12) . . ?
C9S C7S C9S 87.4(14) . 2_865 ?
C8S C7S C9S 122.8(8) . 2_865 ?
C10S C7S C9S 68.9(11) . 2_865 ?
C9S C7S C6S 72.0(12) . . ?
C8S C7S C6S 102.8(7) . . ?
C10S C7S C6S 98.6(11) . . ?
C9S C7S C6S 123.2(7) 2_865 . ?
C9S C7S C7S 58.2(11) . 2_865 ?
C8S C7S C7S 109.8(8) . 2_865 ?
C10S C7S C7S 95.1(11) . 2_865 ?
C9S C7S C7S 29.1(6) 2_865 2_865 ?
C6S C7S C7S 108.4(7) . 2_865 ?
C7S C8S C9S 33.8(6) . . ?
C9S C6S C7S 33.4(5) . . ?
C9S C6S C10S 70.0(9) . . ?
C7S C6S C10S 40.6(7) . . ?
C91A C90A C89A 137.6(15) . . ?
C92A C91A C90A 95(5) . . ?
C86A C89A C90A 115.4(15) . . ?
C87A C86A C85A 120.0(18) . . ?
C87A C86A C89A 114.9(19) . . ?
C85A C86A C89A 125.1(18) . . ?
C86A C87A C88A 117(2) . . ?
C84A C85A C86A 120(2) . . ?
C83A C88A C87A 128(2) . . ?
C85A C84A C83A 125.2(18) . . ?
C49A C52A C53A 109.1(16) . . ?
C54A C53A C52A 119(2) . . ?
C50A C49A C48A 116(2) . . ?
C50A C49A C52A 123.5(19) . . ?
C48A C49A C52A 120.3(19) . . ?
C55 C54A C53A 128(4) . . ?
C47 C48A C49A 122(2) . . ?
C51 C50A C49A 122(2) . . ?
C7S C9S C6S 74.6(13) . . ?
C7S C9S C8S 70.7(12) . . ?
C6S C9S C8S 102.0(10) . . ?
C7S C9S C7S 92.6(14) . 2_865 ?
C6S C9S C7S 125.6(9) . 2_865 ?
C8S C9S C7S 123.6(10) . 2_865 ?
C7S C9S C9S 62.2(12) . 2_865 ?
C6S C9S C9S 112.4(13) . 2_865 ?
C8S C9S C9S 108.8(13) . 2_865 ?
C7S C9S C9S 30.4(6) 2_865 2_865 ?
C7S C9S C10S 139.4(18) . 2_865 ?
C6S C9S C10S 142.8(13) . 2_865 ?
C8S C9S C10S 104.3(12) . 2_865 ?
C7S C9S C10S 55.5(10) 2_865 2_865 ?
C9S C9S C10S 83.3(13) 2_865 2_865 ?
C7S C9S C10S 22.8(11) . . ?
C6S C9S C10S 71.7(10) . . ?
C8S C9S C10S 93.2(11) . . ?
C7S C9S C10S 77.2(9) 2_865 . ?
C9S C9S C10S 48.4(9) 2_865 . ?
C10S C9S C10S 131.7(10) 2_865 . ?
C7S C10S C9S 55.6(10) . 2_865 ?
C7S C10S C9S 12.8(6) . . ?
C9S C10S C9S 48.3(10) 2_865 . ?
C7S C10S C6S 40.8(7) . . ?
C9S C10S C6S 82.0(11) 2_865 . ?
C9S C10S C6S 38.2(5) . . ?
N12 C83A C88A 125.5(16) . . ?
N12 C83A C84A 124.2(14) . . ?
C88A C83A C84A 110.3(16) . . ?

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 O2 0.88 2.35 3.135(3) 149.0 2_766
N3 H3 O2 0.88 2.01 2.871(3) 165.6 2_766
N4 H4 O3 0.88 2.29 3.064(3) 147.2 2_766
N5 H5 O3 0.88 2.10 2.908(3) 152.3 2_766
N6 H6 O1 0.88 2.29 3.071(3) 148.1 2_766
N7 H7 O1 0.88 2.06 2.877(3) 153.1 2_766
N9 H9 O5 0.88 2.32 3.110(3) 148.9 2_865
N10 H10 O5 0.88 2.00 2.869(3) 167.0 2_865
N11 H11 O6 0.88 2.39 3.160(3) 146.4 2_865
N12 H12 O6 0.88 2.17 2.943(3) 146.2 2_865
N13 H13 O4 0.88 2.27 3.074(3) 151.8 2_865
N14 H14 O4 0.88 2.15 2.933(3) 147.2 2_865

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.048