# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
T.Boddaert
;
FIRST AUTHORS ADDRESS
;
J.Sola ''
M.Helliwell ''
J.Clayden ''

_publ_contact_author             
;
Madeleine Helliwell
;
_publ_contact_author_email       Jonathan.Clayden@manchester.ac.uk
_publ_contact_author_fax         ' ENTER FAX NUMBER '
_publ_contact_author_phone       ' ENTER PHONE NUMBER '
_publ_contact_letter             
;
ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name    ?

_publ_section_title              
;
ENTER SECTION TITLE
;
_publ_contact_author_name        'Jonathan Clayden'

data_s3397cm
_database_code_depnum_ccdc_archive 'CCDC 859547'
#TrackingRef 's3397cm C6C.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;

_publ_section_exptl_refinement   
;

The structure was solved by the direct methods
and there are two molecules in the asymmetric unit
together with water molecules of crystallisation,
of which two are 0.5 occupied.
All non-H atoms were refined anisotropically with some restaints,
except the partially occupied water O atoms.
H atoms bonded to C were included in calculated positions;
those bonded to N were found by difference Fourier methods,
and then allowed to ride on their parent atoms with Ueq values
1.2 times those of the parent atoms; those bonded to the water O
atoms could not be located.
ADDSYM shows that the structure is almost centrosymmetric, space group
P21/a, with a 96% fit. The structure can be refined in the centrosymmetric space
group to an R value of 12.5%, with disorder of the benzyl group attached to the
chiral C9 atom.

When the present crystals are left to dry, the unit cell changes to that
of the dried sample previously solved (S3397),
which contains just one water molecule of crystallisation.

;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_references         
;
Bruker (2001). <i>SMART</i> (Version 5.625), <i>SADABS</i> (Version 2.03a) and
<i>SHELXTL</i> (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2002). <i>SAINT</i>. Version 6.36a. Bruker AXS Inc., Madison,
Wisconsin, USA.

M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini,
G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori
and R. Spagna
SIR2004: an improved tool for crystal structure determination
and refinement
J. Appl. Cryst. (2005). 38, 381-388

Sheldrick, G. M. (1997). SHELXS-97 and SHELXL-97.
University of G\"ottingen, Germany.

Sheldrick, G, M. (2005). CELL_NOW. University
of G\"ottingen, Germany.

Sheldrick, G, M. (2007). TWINABS. University
of G\"ottingen, Germany.

Spek, A.L. (2003) J.Appl.Cryst. 36, 2003, 7-13.

;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends      
;
ENTER TABLE LEGENDS
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H101 N12 O19.50'
_chemical_formula_weight         1278.51

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   18.3250(18)
_cell_length_b                   18.8786(19)
_cell_length_c                   20.298(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.635(2)
_cell_angle_gamma                90.00
_cell_volume                     6988.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1014
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      19.93

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50532
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12717
_reflns_number_gt                8388
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.1170P)^2^+0.3030P] 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       ?
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12717
_refine_ls_number_parameters     1643
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.015
_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
O1 O 0.8463(3) 0.2096(3) -0.2258(3) 0.0226(14) Uani 1 1 d . . .
O2 O 0.8026(3) 0.2249(3) -0.1275(3) 0.0197(13) Uani 1 1 d . . .
O3 O 0.6945(3) 0.3531(3) -0.0714(3) 0.0236(14) Uani 1 1 d . . .
O4 O 0.5354(3) 0.2339(3) -0.0630(3) 0.0193(13) Uani 1 1 d . . .
O5 O 0.6105(3) 0.1675(3) 0.0823(3) 0.0202(14) Uani 1 1 d U . .
O6 O 0.5545(3) 0.3110(3) 0.1728(3) 0.0217(14) Uani 1 1 d . . .
O7 O 0.3845(3) 0.2637(3) 0.1737(3) 0.0253(15) Uani 1 1 d . . .
O8 O 0.4252(4) 0.1068(4) 0.2751(4) 0.044(2) Uani 1 1 d . . .
O10 O 0.3044(4) 0.2803(4) 0.4409(4) 0.0418(19) Uani 1 1 d . . .
O11 O 0.2974(4) 0.1252(4) 0.5482(3) 0.0374(17) Uani 1 1 d . . .
O12 O 0.3789(3) 0.2396(4) 0.6849(3) 0.0396(18) Uani 1 1 d . . .
O13 O 0.1645(3) 0.3025(4) 0.6821(3) 0.0368(17) Uani 1 1 d . . .
N1 N 0.8087(3) 0.3156(4) -0.1984(3) 0.0160(15) Uani 1 1 d D . .
H1N H 0.8253 0.3297 -0.2354 0.019 Uiso 1 1 d RD . .
N2 N 0.6586(3) 0.3082(4) -0.1727(3) 0.0189(16) Uani 1 1 d D . .
H2N H 0.6759 0.2997 -0.2111 0.023 Uiso 1 1 d RD . .
N3 N 0.6487(3) 0.2003(4) -0.0831(3) 0.0193(17) Uani 1 1 d D . .
H3N H 0.6830 0.1993 -0.1104 0.023 Uiso 1 1 d RD . .
N4 N 0.6597(3) 0.2653(3) 0.0407(3) 0.0132(15) Uani 1 1 d DU . .
H4N H 0.6705 0.2829 0.0027 0.016 Uiso 1 1 d RD . .
N5 N 0.5177(3) 0.3045(4) 0.0639(3) 0.0206(17) Uani 1 1 d D . .
H5N H 0.5255 0.2737 0.0330 0.025 Uiso 1 1 d RD . .
N6 N 0.4538(4) 0.1865(4) 0.1219(4) 0.0269(19) Uani 1 1 d D . .
H6N H 0.4830 0.1793 0.0907 0.032 Uiso 1 1 d RD . .
N8 N 0.4364(5) 0.2640(6) 0.3218(4) 0.050(3) Uani 1 1 d D . .
H8N H 0.4392 0.2691 0.2797 0.060 Uiso 1 1 d RD . .
N9 N 0.3456(4) 0.1851(4) 0.3905(4) 0.0281(19) Uani 1 1 d DU . .
H9N H 0.3219 0.1743 0.3528 0.034 Uiso 1 1 d RD . .
N10 N 0.4008(4) 0.1788(4) 0.5223(4) 0.035(2) Uani 1 1 d D . .
H10N H 0.4266 0.1957 0.4925 0.042 Uiso 1 1 d RD . .
N11 N 0.3199(4) 0.2734(5) 0.5875(4) 0.0293(19) Uani 1 1 d D . .
H11N H 0.3154 0.2726 0.5436 0.035 Uiso 1 1 d RD . .
N12 N 0.2047(4) 0.2006(5) 0.6396(4) 0.040(2) Uani 1 1 d D . .
H12L H 0.2311 0.1791 0.6098 0.048 Uiso 1 1 d RD . .
H12M H 0.1597 0.1819 0.6468 0.048 Uiso 1 1 d RD . .
C1 C 0.7860(5) 0.0916(5) -0.2117(4) 0.0206(19) Uani 1 1 d U . .
C2 C 0.7875(4) 0.0285(5) -0.1817(5) 0.022(2) Uani 1 1 d . . .
H2 H 0.8314 0.0131 -0.1570 0.027 Uiso 1 1 calc R . .
C3 C 0.7252(5) -0.0154(5) -0.1861(5) 0.035(3) Uani 1 1 d . . .
H3 H 0.7271 -0.0611 -0.1664 0.042 Uiso 1 1 calc R . .
C4 C 0.6594(5) 0.0103(5) -0.2207(5) 0.029(2) Uani 1 1 d . . .
H4 H 0.6156 -0.0169 -0.2225 0.034 Uiso 1 1 calc R . .
C5 C 0.6602(5) 0.0742(5) -0.2511(5) 0.028(2) Uani 1 1 d . . .
H5 H 0.6168 0.0906 -0.2759 0.034 Uiso 1 1 calc R . .
C6 C 0.7217(4) 0.1159(5) -0.2472(4) 0.023(2) Uani 1 1 d . . .
H6 H 0.7206 0.1609 -0.2683 0.027 Uiso 1 1 calc R . .
C7 C 0.8568(5) 0.1353(6) -0.2061(5) 0.034(2) Uani 1 1 d . . .
H7A H 0.8792 0.1336 -0.1598 0.041 Uiso 1 1 calc R . .
H7B H 0.8917 0.1132 -0.2342 0.041 Uiso 1 1 calc R . .
C8 C 0.8176(4) 0.2486(4) -0.1796(4) 0.0128(17) Uani 1 1 d U . .
C9 C 0.7776(4) 0.3668(4) -0.1537(4) 0.0152(16) Uani 1 1 d U . .
H9 H 0.8142 0.3734 -0.1143 0.018 Uiso 1 1 calc R . .
C10 C 0.7639(4) 0.4382(4) -0.1857(4) 0.0247(18) Uani 1 1 d . . .
H10A H 0.7308 0.4649 -0.1588 0.030 Uiso 1 1 calc R . .
H10B H 0.7368 0.4305 -0.2297 0.030 Uiso 1 1 calc R . .
C11 C 0.8291(4) 0.4855(5) -0.1951(4) 0.0235(19) Uani 1 1 d . . .
C12 C 0.8159(5) 0.5442(6) -0.2331(5) 0.043(3) Uani 1 1 d . . .
H12 H 0.7679 0.5523 -0.2540 0.052 Uiso 1 1 calc R . .
C13 C 0.8716(5) 0.5934(5) -0.2423(5) 0.035(2) Uani 1 1 d . . .
H13 H 0.8614 0.6348 -0.2681 0.042 Uiso 1 1 calc R . .
C14 C 0.9409(5) 0.5802(6) -0.2133(5) 0.034(2) Uani 1 1 d . . .
H14 H 0.9794 0.6125 -0.2193 0.041 Uiso 1 1 calc R . .
C15 C 0.9547(6) 0.5214(7) -0.1759(5) 0.047(3) Uani 1 1 d . . .
H15 H 1.0030 0.5121 -0.1564 0.057 Uiso 1 1 calc R . .
C16 C 0.8982(5) 0.4746(5) -0.1660(5) 0.038(2) Uani 1 1 d . . .
H16 H 0.9080 0.4344 -0.1384 0.045 Uiso 1 1 calc R . .
C17 C 0.7072(4) 0.3416(4) -0.1292(4) 0.0165(18) Uani 1 1 d U . .
C18 C 0.5835(4) 0.2881(4) -0.1578(4) 0.0158(18) Uani 1 1 d . . .
C19 C 0.5392(4) 0.3529(5) -0.1444(4) 0.022(2) Uani 1 1 d . . .
H19A H 0.5598 0.3751 -0.1031 0.033 Uiso 1 1 calc R . .
H19B H 0.4883 0.3391 -0.1404 0.033 Uiso 1 1 calc R . .
H19C H 0.5408 0.3866 -0.1810 0.033 Uiso 1 1 calc R . .
C20 C 0.5467(5) 0.2463(5) -0.2163(4) 0.027(2) Uani 1 1 d . . .
H20A H 0.5449 0.2754 -0.2564 0.041 Uiso 1 1 calc R . .
H20B H 0.4968 0.2336 -0.2074 0.041 Uiso 1 1 calc R . .
H20C H 0.5749 0.2031 -0.2226 0.041 Uiso 1 1 calc R . .
C21 C 0.5894(4) 0.2385(5) -0.0969(4) 0.0177(19) Uani 1 1 d . . .
C22 C 0.6592(4) 0.1556(4) -0.0243(4) 0.0136(17) Uani 1 1 d . . .
C23 C 0.6129(5) 0.0889(5) -0.0317(4) 0.023(2) Uani 1 1 d . . .
H23A H 0.5611 0.1019 -0.0404 0.034 Uiso 1 1 calc R . .
H23B H 0.6201 0.0611 0.0092 0.034 Uiso 1 1 calc R . .
H23C H 0.6276 0.0607 -0.0687 0.034 Uiso 1 1 calc R . .
C24 C 0.7415(4) 0.1347(4) -0.0112(4) 0.0183(19) Uani 1 1 d U . .
H24A H 0.7541 0.1013 -0.0453 0.027 Uiso 1 1 calc R . .
H24B H 0.7503 0.1124 0.0324 0.027 Uiso 1 1 calc R . .
H24C H 0.7720 0.1772 -0.0126 0.027 Uiso 1 1 calc R . .
C25 C 0.6395(4) 0.1972(5) 0.0373(4) 0.0186(19) Uani 1 1 d U . .
C26 C 0.6489(4) 0.3104(5) 0.0970(4) 0.0218(17) Uani 1 1 d DU . .
C27 C 0.7020(4) 0.2907(5) 0.1588(4) 0.024(2) Uani 1 1 d DU . .
H27A H 0.6939 0.2412 0.1710 0.036 Uiso 1 1 calc R . .
H27B H 0.6927 0.3216 0.1959 0.036 Uiso 1 1 calc R . .
H27C H 0.7528 0.2966 0.1486 0.036 Uiso 1 1 calc R . .
C28 C 0.6625(5) 0.3880(5) 0.0771(4) 0.028(2) Uani 1 1 d DU . .
H28A H 0.7132 0.3933 0.0665 0.042 Uiso 1 1 calc R . .
H28B H 0.6538 0.4195 0.1139 0.042 Uiso 1 1 calc R . .
H28C H 0.6289 0.4005 0.0382 0.042 Uiso 1 1 calc R . .
C29 C 0.5690(4) 0.3058(4) 0.1155(4) 0.0148(16) Uani 1 1 d DU . .
C30 C 0.4386(4) 0.3078(5) 0.0768(4) 0.0158(16) Uani 1 1 d U . .
C31 C 0.4189(5) 0.3800(5) 0.0999(5) 0.0240(19) Uani 1 1 d U . .
H31A H 0.4523 0.3933 0.1386 0.036 Uiso 1 1 calc R . .
H31B H 0.3684 0.3796 0.1119 0.036 Uiso 1 1 calc R . .
H31C H 0.4231 0.4144 0.0643 0.036 Uiso 1 1 calc R . .
C32 C 0.3925(4) 0.2865(5) 0.0117(4) 0.0222(19) Uani 1 1 d U . .
H32A H 0.3405 0.2855 0.0190 0.033 Uiso 1 1 calc R . .
H32B H 0.4077 0.2394 -0.0021 0.033 Uiso 1 1 calc R . .
H32C H 0.4003 0.3210 -0.0230 0.033 Uiso 1 1 calc R . .
C33 C 0.4246(4) 0.2516(4) 0.1303(4) 0.0141(16) Uani 1 1 d U . .
C34 C 0.4363(5) 0.1235(6) 0.1606(5) 0.0351(19) Uani 1 1 d U . .
C35 C 0.4803(5) 0.0604(6) 0.1367(6) 0.043(2) Uani 1 1 d U . .
H35A H 0.5330 0.0728 0.1409 0.051 Uiso 1 1 calc R . .
H35B H 0.4740 0.0191 0.1656 0.051 Uiso 1 1 calc R . .
C36 C 0.4568(6) 0.0400(5) 0.0658(6) 0.051(3) Uani 1 1 d . . .
H36A H 0.4701 0.0788 0.0364 0.061 Uiso 1 1 calc R . .
H36B H 0.4843 -0.0027 0.0546 0.061 Uiso 1 1 calc R . .
C37 C 0.3761(6) 0.0254(6) 0.0522(7) 0.052(3) Uani 1 1 d . . .
H37A H 0.3637 -0.0184 0.0756 0.062 Uiso 1 1 calc R . .
H37B H 0.3637 0.0178 0.0041 0.062 Uiso 1 1 calc R . .
C38 C 0.3305(5) 0.0881(5) 0.0756(5) 0.037(3) Uani 1 1 d . . .
H38A H 0.2778 0.0758 0.0697 0.044 Uiso 1 1 calc R . .
H38B H 0.3380 0.1303 0.0480 0.044 Uiso 1 1 calc R . .
C39 C 0.3535(5) 0.1062(6) 0.1508(5) 0.040(2) Uani 1 1 d U . .
H39A H 0.3249 0.1474 0.1642 0.048 Uiso 1 1 calc R . .
H39B H 0.3428 0.0654 0.1788 0.048 Uiso 1 1 calc R . .
C40 C 0.4571(5) 0.1341(6) 0.2321(6) 0.042(2) Uani 1 1 d U . .
N7 N 0.5157(4) 0.1789(5) 0.2480(4) 0.0494(18) Uani 1 1 d DU . .
H7N H 0.5266 0.2046 0.2126 0.059 Uiso 1 1 d RD . .
C41 C 0.5494(5) 0.1871(6) 0.3155(5) 0.057(2) Uani 1 1 d DU . .
C42 C 0.5726(7) 0.1119(6) 0.3453(6) 0.067(3) Uani 1 1 d DU . .
H42A H 0.6030 0.1182 0.3874 0.101 Uiso 1 1 calc R . .
H42B H 0.6006 0.0863 0.3141 0.101 Uiso 1 1 calc R . .
H42C H 0.5286 0.0847 0.3528 0.101 Uiso 1 1 calc R . .
C43 C 0.6172(5) 0.2307(6) 0.3109(6) 0.061(3) Uani 1 1 d DU . .
H43A H 0.6052 0.2811 0.3144 0.092 Uiso 1 1 calc R . .
H43B H 0.6366 0.2218 0.2684 0.092 Uiso 1 1 calc R . .
H43C H 0.6543 0.2178 0.3471 0.092 Uiso 1 1 calc R . .
C44 C 0.4938(5) 0.2257(6) 0.3549(5) 0.050(2) Uani 1 1 d DU . .
O9 O 0.4993(4) 0.2282(6) 0.4180(4) 0.065(2) Uani 1 1 d U . .
C45 C 0.3790(6) 0.3030(7) 0.3546(5) 0.046(2) Uani 1 1 d U . .
C46 C 0.4177(8) 0.3651(8) 0.3914(6) 0.073(4) Uani 1 1 d U . .
H46A H 0.4435 0.3933 0.3604 0.110 Uiso 1 1 calc R . .
H46B H 0.4530 0.3471 0.4268 0.110 Uiso 1 1 calc R . .
H46C H 0.3814 0.3949 0.4106 0.110 Uiso 1 1 calc R . .
C47 C 0.3240(6) 0.3283(6) 0.2978(5) 0.046(3) Uani 1 1 d U . .
H47A H 0.3497 0.3560 0.2664 0.069 Uiso 1 1 calc R . .
H47B H 0.2866 0.3578 0.3156 0.069 Uiso 1 1 calc R . .
H47C H 0.3006 0.2871 0.2751 0.069 Uiso 1 1 calc R . .
C48 C 0.3412(6) 0.2545(6) 0.3971(5) 0.036(2) Uani 1 1 d U . .
C49 C 0.3114(5) 0.1330(5) 0.4320(5) 0.029(2) Uani 1 1 d . . .
C50 C 0.2304(6) 0.1331(6) 0.4195(5) 0.047(3) Uani 1 1 d . . .
H50A H 0.2113 0.1792 0.4321 0.071 Uiso 1 1 calc R . .
H50B H 0.2101 0.0958 0.4458 0.071 Uiso 1 1 calc R . .
H50C H 0.2161 0.1245 0.3724 0.071 Uiso 1 1 calc R . .
C51 C 0.3419(5) 0.0592(5) 0.4130(5) 0.031(2) Uani 1 1 d . . .
H51A H 0.3235 0.0477 0.3673 0.047 Uiso 1 1 calc R . .
H51B H 0.3257 0.0229 0.4429 0.047 Uiso 1 1 calc R . .
H51C H 0.3956 0.0608 0.4169 0.047 Uiso 1 1 calc R . .
C52 C 0.3338(5) 0.1460(5) 0.5046(5) 0.032(2) Uani 1 1 d U . .
C53 C 0.4300(5) 0.1972(6) 0.5885(4) 0.032(2) Uani 1 1 d . . .
C54 C 0.4538(6) 0.1299(7) 0.6295(5) 0.055(3) Uani 1 1 d . . .
H54A H 0.4967 0.1087 0.6120 0.083 Uiso 1 1 calc R . .
H54B H 0.4135 0.0956 0.6263 0.083 Uiso 1 1 calc R . .
H54C H 0.4662 0.1431 0.6759 0.083 Uiso 1 1 calc R . .
C55 C 0.4949(5) 0.2470(7) 0.5867(5) 0.047(3) Uani 1 1 d . . .
H55A H 0.5100 0.2643 0.6315 0.071 Uiso 1 1 calc R . .
H55B H 0.4808 0.2873 0.5577 0.071 Uiso 1 1 calc R . .
H55C H 0.5358 0.2216 0.5697 0.071 Uiso 1 1 calc R . .
C56 C 0.3737(5) 0.2376(5) 0.6243(5) 0.028(2) Uani 1 1 d . . .
C57 C 0.2645(5) 0.3136(5) 0.6180(5) 0.030(2) Uani 1 1 d . . .
H57A H 0.2384 0.3445 0.5840 0.036 Uiso 1 1 calc R . .
H57B H 0.2893 0.3446 0.6527 0.036 Uiso 1 1 calc R . .
C58 C 0.2084(5) 0.2682(6) 0.6490(4) 0.028(2) Uani 1 1 d . . .
O14 O 0.3467(3) 0.3633(3) -0.2141(3) 0.0254(14) Uani 1 1 d . . .
O15 O 0.2897(3) 0.3394(3) -0.1218(3) 0.0154(12) Uani 1 1 d . . .
O16 O 0.1809(3) 0.2243(3) -0.0814(3) 0.0197(13) Uani 1 1 d . . .
O17 O 0.0273(3) 0.3520(3) -0.0664(3) 0.0220(14) Uani 1 1 d . . .
O18 O 0.1096(3) 0.4126(3) 0.0814(3) 0.0188(14) Uani 1 1 d . . .
O19 O 0.0529(3) 0.2696(3) 0.1696(3) 0.0221(14) Uani 1 1 d . . .
O20 O -0.1164(3) 0.3202(4) 0.1732(3) 0.0291(16) Uani 1 1 d . . .
O21 O -0.0705(4) 0.4703(5) 0.2802(4) 0.058(2) Uani 1 1 d . . .
O23 O -0.1950(4) 0.2950(4) 0.4403(4) 0.046(2) Uani 1 1 d . . .
O24 O -0.2112(4) 0.4543(4) 0.5404(3) 0.0369(17) Uani 1 1 d . . .
O25 O -0.1268(4) 0.3503(5) 0.6828(3) 0.050(2) Uani 1 1 d . . .
O26 O -0.3262(3) 0.2787(4) 0.6894(3) 0.0290(15) Uani 1 1 d . . .
N13 N 0.2955(3) 0.2568(4) -0.2045(3) 0.0158(15) Uani 1 1 d D . .
H13N H 0.3155 0.2450 -0.2406 0.019 Uiso 1 1 d RD . .
N14 N 0.1425(3) 0.2740(3) -0.1798(3) 0.0139(14) Uani 1 1 d D . .
H14N H 0.1540 0.2812 -0.2197 0.017 Uiso 1 1 d RD . .
N15 N 0.1424(3) 0.3803(3) -0.0851(3) 0.0134(15) Uani 1 1 d D . .
H15N H 0.1687 0.3760 -0.1176 0.016 Uiso 1 1 d RD . .
N16 N 0.1539(3) 0.3145(4) 0.0355(3) 0.0190(16) Uani 1 1 d D . .
H16N H 0.1601 0.3030 -0.0051 0.023 Uiso 1 1 d RD . .
N17 N 0.0111(3) 0.2779(3) 0.0627(3) 0.0099(14) Uani 1 1 d D . .
H17N H 0.0266 0.2905 0.0251 0.012 Uiso 1 1 d RD . .
N18 N -0.0466(4) 0.3945(4) 0.1210(4) 0.0231(17) Uani 1 1 d D . .
H18N H -0.0239 0.4155 0.0912 0.028 Uiso 1 1 d RD . .
N20 N -0.0606(5) 0.3162(5) 0.3217(4) 0.042(2) Uani 1 1 d DU . .
H20N H -0.0698 0.3331 0.2821 0.050 Uiso 1 1 d RD . .
N21 N -0.1601(4) 0.3908(5) 0.3848(4) 0.036(2) Uani 1 1 d D . .
H21N H -0.1408 0.4080 0.3500 0.043 Uiso 1 1 d RD . .
N22 N -0.1055(4) 0.4066(5) 0.5155(3) 0.030(2) Uani 1 1 d D . .
H22N H -0.0960 0.3781 0.4823 0.036 Uiso 1 1 d RD . .
N23 N -0.1784(4) 0.3091(4) 0.5858(4) 0.0295(19) Uani 1 1 d D . .
H23N H -0.1873 0.3113 0.5420 0.035 Uiso 1 1 d RD . .
N24 N -0.3010(4) 0.3779(4) 0.6313(4) 0.0301(19) Uani 1 1 d D . .
H24L H -0.2627 0.3955 0.6123 0.036 Uiso 1 1 d RD . .
H24M H -0.3330 0.3967 0.6570 0.036 Uiso 1 1 d RD . .
C59 C 0.2885(4) 0.4777(5) -0.2019(4) 0.021(2) Uani 1 1 d . . .
C60 C 0.2892(6) 0.5463(6) -0.1746(5) 0.036(2) Uani 1 1 d . . .
H60 H 0.3321 0.5638 -0.1498 0.043 Uiso 1 1 calc R . .
C61 C 0.2271(6) 0.5879(6) -0.1841(6) 0.045(3) Uani 1 1 d . . .
H61 H 0.2276 0.6333 -0.1640 0.054 Uiso 1 1 calc R . .
C62 C 0.1653(6) 0.5663(6) -0.2212(6) 0.048(3) Uani 1 1 d . . .
H62 H 0.1243 0.5971 -0.2288 0.058 Uiso 1 1 calc R . .
C63 C 0.1633(6) 0.4980(6) -0.2480(6) 0.045(3) Uani 1 1 d . . .
H63 H 0.1201 0.4814 -0.2730 0.054 Uiso 1 1 calc R . .
C64 C 0.2256(5) 0.4537(6) -0.2378(5) 0.034(2) Uani 1 1 d . . .
H64 H 0.2241 0.4073 -0.2559 0.041 Uiso 1 1 calc R . .
C65 C 0.3574(5) 0.4354(5) -0.1916(5) 0.030(2) Uani 1 1 d . . .
H65A H 0.3955 0.4580 -0.2159 0.036 Uiso 1 1 calc R . .
H65B H 0.3751 0.4353 -0.1439 0.036 Uiso 1 1 calc R . .
C66 C 0.3094(4) 0.3206(5) -0.1745(4) 0.021(2) Uani 1 1 d U . .
C67 C 0.2536(4) 0.2034(4) -0.1737(4) 0.0181(17) Uani 1 1 d . . .
H67 H 0.2314 0.1721 -0.2100 0.022 Uiso 1 1 calc R . .
C68 C 0.3012(4) 0.1552(4) -0.1250(4) 0.0239(18) Uani 1 1 d . . .
H68A H 0.3321 0.1855 -0.0937 0.029 Uiso 1 1 calc R . .
H68B H 0.2685 0.1272 -0.0990 0.029 Uiso 1 1 calc R . .
C69 C 0.3498(4) 0.1055(4) -0.1583(4) 0.0204(18) Uani 1 1 d . . .
C70 C 0.4257(4) 0.1082(5) -0.1459(4) 0.027(2) Uani 1 1 d . . .
H70 H 0.4477 0.1432 -0.1167 0.032 Uiso 1 1 calc R . .
C71 C 0.4696(5) 0.0607(5) -0.1756(5) 0.032(2) Uani 1 1 d . . .
H71 H 0.5213 0.0635 -0.1661 0.039 Uiso 1 1 calc R . .
C72 C 0.4410(5) 0.0104(6) -0.2176(5) 0.036(3) Uani 1 1 d . . .
H72 H 0.4718 -0.0212 -0.2387 0.043 Uiso 1 1 calc R . .
C73 C 0.3637(6) 0.0062(5) -0.2293(4) 0.035(2) Uani 1 1 d . . .
H73 H 0.3418 -0.0296 -0.2577 0.042 Uiso 1 1 calc R . .
C74 C 0.3206(4) 0.0529(5) -0.2004(4) 0.032(2) Uani 1 1 d . . .
H74 H 0.2689 0.0494 -0.2093 0.039 Uiso 1 1 calc R . .
C75 C 0.1883(4) 0.2359(4) -0.1392(4) 0.0191(19) Uani 1 1 d . . .
C76 C 0.0698(4) 0.2975(5) -0.1606(4) 0.022(2) Uani 1 1 d . . .
C77 C 0.0341(5) 0.3398(6) -0.2184(5) 0.034(2) Uani 1 1 d . . .
H77A H 0.0651 0.3805 -0.2268 0.050 Uiso 1 1 calc R . .
H77B H -0.0140 0.3567 -0.2079 0.050 Uiso 1 1 calc R . .
H77C H 0.0280 0.3097 -0.2579 0.050 Uiso 1 1 calc R . .
C78 C 0.0223(4) 0.2328(5) -0.1483(4) 0.027(2) Uani 1 1 d . . .
H78A H 0.0139 0.2050 -0.1891 0.040 Uiso 1 1 calc R . .
H78B H -0.0248 0.2487 -0.1347 0.040 Uiso 1 1 calc R . .
H78C H 0.0475 0.2035 -0.1133 0.040 Uiso 1 1 calc R . .
C79 C 0.0790(4) 0.3448(4) -0.0993(4) 0.0127(17) Uani 1 1 d U . .
C80 C 0.1552(5) 0.4253(5) -0.0270(5) 0.025(2) Uani 1 1 d . . .
C81 C 0.2376(4) 0.4393(5) -0.0156(4) 0.0196(19) Uani 1 1 d . . .
H81A H 0.2479 0.4696 0.0234 0.029 Uiso 1 1 calc R . .
H81B H 0.2540 0.4630 -0.0545 0.029 Uiso 1 1 calc R . .
H81C H 0.2637 0.3942 -0.0084 0.029 Uiso 1 1 calc R . .
C82 C 0.1122(4) 0.4938(5) -0.0365(4) 0.022(2) Uani 1 1 d . . .
H82A H 0.0596 0.4831 -0.0423 0.033 Uiso 1 1 calc R . .
H82B H 0.1263 0.5185 -0.0758 0.033 Uiso 1 1 calc R . .
H82C H 0.1229 0.5240 0.0025 0.033 Uiso 1 1 calc R . .
C83 C 0.1358(4) 0.3827(4) 0.0355(4) 0.0138(18) Uani 1 1 d U . .
C84 C 0.1449(4) 0.2676(4) 0.0937(4) 0.0175(18) Uani 1 1 d . . .
C85 C 0.1570(5) 0.1921(5) 0.0710(4) 0.023(2) Uani 1 1 d . . .
H85A H 0.1210 0.1807 0.0335 0.035 Uiso 1 1 calc R . .
H85B H 0.1512 0.1592 0.1075 0.035 Uiso 1 1 calc R . .
H85C H 0.2066 0.1876 0.0573 0.035 Uiso 1 1 calc R . .
C86 C 0.1980(4) 0.2887(5) 0.1510(4) 0.026(2) Uani 1 1 d . . .
H86A H 0.2482 0.2840 0.1387 0.039 Uiso 1 1 calc R . .
H86B H 0.1916 0.2580 0.1889 0.039 Uiso 1 1 calc R . .
H86C H 0.1891 0.3381 0.1629 0.039 Uiso 1 1 calc R . .
C87 C 0.0657(4) 0.2724(4) 0.1114(4) 0.0176(18) Uani 1 1 d . . .
C88 C -0.0653(4) 0.2774(5) 0.0756(4) 0.0189(19) Uani 1 1 d U . .
C89 C -0.1121(4) 0.2986(5) 0.0135(4) 0.023(2) Uani 1 1 d . . .
H89A H -0.0927 0.3422 -0.0043 0.035 Uiso 1 1 calc R . .
H89B H -0.1626 0.3066 0.0239 0.035 Uiso 1 1 calc R . .
H89C H -0.1115 0.2607 -0.0195 0.035 Uiso 1 1 calc R . .
C90 C -0.0871(5) 0.2029(5) 0.0975(5) 0.033(2) Uani 1 1 d . . .
H90A H -0.0804 0.1688 0.0622 0.049 Uiso 1 1 calc R . .
H90B H -0.1386 0.2032 0.1066 0.049 Uiso 1 1 calc R . .
H90C H -0.0562 0.1894 0.1377 0.049 Uiso 1 1 calc R . .
C91 C -0.0769(5) 0.3324(5) 0.1278(4) 0.026(2) Uani 1 1 d . . .
C92 C -0.0628(5) 0.4558(6) 0.1595(5) 0.036(2) Uani 1 1 d . . .
C93 C -0.1452(5) 0.4764(5) 0.1482(5) 0.031(2) Uani 1 1 d U . .
H93A H -0.1753 0.4365 0.1621 0.037 Uiso 1 1 calc R . .
H93B H -0.1543 0.5178 0.1763 0.037 Uiso 1 1 calc R . .
C94 C -0.1678(5) 0.4935(6) 0.0803(6) 0.048(3) Uani 1 1 d U . .
H94A H -0.2204 0.5066 0.0762 0.057 Uiso 1 1 calc R . .
H94B H -0.1627 0.4507 0.0529 0.057 Uiso 1 1 calc R . .
C95 C -0.1248(6) 0.5533(7) 0.0528(7) 0.060(3) Uani 1 1 d U . .
H95A H -0.1355 0.5982 0.0752 0.071 Uiso 1 1 calc R . .
H95B H -0.1397 0.5588 0.0049 0.071 Uiso 1 1 calc R . .
C96 C -0.0412(6) 0.5369(6) 0.0642(7) 0.056(3) Uani 1 1 d U . .
H96A H -0.0297 0.4963 0.0361 0.068 Uiso 1 1 calc R . .
H96B H -0.0132 0.5784 0.0509 0.068 Uiso 1 1 calc R . .
C97 C -0.0181(5) 0.5195(6) 0.1358(7) 0.052(3) Uani 1 1 d U . .
H97A H -0.0257 0.5614 0.1636 0.062 Uiso 1 1 calc R . .
H97B H 0.0348 0.5077 0.1411 0.062 Uiso 1 1 calc R . .
C98 C -0.0378(5) 0.4412(6) 0.2334(5) 0.041(2) Uani 1 1 d U . .
N19 N 0.0188(4) 0.4020(5) 0.2478(4) 0.0480(19) Uani 1 1 d DU . .
H19N H 0.0268 0.3671 0.2212 0.058 Uiso 1 1 d RD . .
C99 C 0.0493(6) 0.3847(6) 0.3156(5) 0.062(2) Uani 1 1 d DU . .
C100 C 0.1080(6) 0.3239(7) 0.3130(6) 0.077(3) Uani 1 1 d DU . .
H10C H 0.1266 0.3104 0.3581 0.115 Uiso 1 1 calc R . .
H10D H 0.1487 0.3408 0.2892 0.115 Uiso 1 1 calc R . .
H10E H 0.0852 0.2827 0.2899 0.115 Uiso 1 1 calc R . .
C101 C 0.0826(6) 0.4490(8) 0.3512(7) 0.094(4) Uani 1 1 d DU . .
H10F H 0.1010 0.4359 0.3966 0.142 Uiso 1 1 calc R . .
H10G H 0.0452 0.4859 0.3524 0.142 Uiso 1 1 calc R . .
H10H H 0.1232 0.4668 0.3279 0.142 Uiso 1 1 calc R . .
C102 C -0.0087(5) 0.3508(7) 0.3562(5) 0.056(2) Uani 1 1 d DU . .
O22 O -0.0012(4) 0.3589(6) 0.4158(4) 0.075(3) Uani 1 1 d U . .
C103 C -0.1145(7) 0.2754(7) 0.3519(5) 0.053(3) Uani 1 1 d U . .
C104 C -0.1734(7) 0.2457(7) 0.2995(5) 0.058(3) Uani 1 1 d U . .
H10I H -0.2010 0.2849 0.2776 0.087 Uiso 1 1 calc R . .
H10J H -0.2069 0.2149 0.3212 0.087 Uiso 1 1 calc R . .
H10K H -0.1496 0.2183 0.2666 0.087 Uiso 1 1 calc R . .
C105 C -0.0814(9) 0.2150(8) 0.3959(7) 0.088(5) Uani 1 1 d U . .
H10L H -0.0403 0.1938 0.3755 0.132 Uiso 1 1 calc R . .
H10M H -0.1190 0.1788 0.4006 0.132 Uiso 1 1 calc R . .
H10Z H -0.0639 0.2337 0.4396 0.132 Uiso 1 1 calc R . .
C106 C -0.1609(6) 0.3226(7) 0.3987(5) 0.042(3) Uani 1 1 d U . .
C107 C -0.1949(6) 0.4447(7) 0.4244(5) 0.041(3) Uani 1 1 d . . .
C108 C -0.1741(8) 0.5129(7) 0.4020(6) 0.072(5) Uani 1 1 d . . .
H10O H -0.1245 0.5243 0.4216 0.108 Uiso 1 1 calc R . .
H10P H -0.2086 0.5486 0.4152 0.108 Uiso 1 1 calc R . .
H10Q H -0.1750 0.5125 0.3536 0.108 Uiso 1 1 calc R . .
C109 C -0.2793(5) 0.4361(8) 0.4123(5) 0.063(4) Uani 1 1 d . . .
H10R H -0.2938 0.4335 0.3646 0.094 Uiso 1 1 calc R . .
H10S H -0.3032 0.4768 0.4310 0.094 Uiso 1 1 calc R . .
H10T H -0.2941 0.3925 0.4336 0.094 Uiso 1 1 calc R . .
C110 C -0.1692(5) 0.4343(5) 0.4994(5) 0.029(2) Uani 1 1 d . . .
C111 C -0.0779(6) 0.3932(6) 0.5856(5) 0.042(3) Uani 1 1 d U . .
C112 C -0.0070(5) 0.3471(8) 0.5822(5) 0.059(4) Uani 1 1 d . . .
H11A H -0.0206 0.3007 0.5632 0.088 Uiso 1 1 calc R . .
H11B H 0.0176 0.3409 0.6269 0.088 Uiso 1 1 calc R . .
H11C H 0.0262 0.3710 0.5544 0.088 Uiso 1 1 calc R . .
C113 C -0.0589(7) 0.4626(7) 0.6214(5) 0.054(3) Uani 1 1 d . . .
H11D H -0.0169 0.4845 0.6030 0.081 Uiso 1 1 calc R . .
H11E H -0.0464 0.4532 0.6687 0.081 Uiso 1 1 calc R . .
H11F H -0.1011 0.4946 0.6157 0.081 Uiso 1 1 calc R . .
C114 C -0.1325(5) 0.3499(6) 0.6221(5) 0.033(2) Uani 1 1 d . . .
C115 C -0.2324(5) 0.2683(6) 0.6167(5) 0.036(3) Uani 1 1 d . . .
H11G H -0.2059 0.2378 0.6508 0.043 Uiso 1 1 calc R . .
H11H H -0.2570 0.2366 0.5827 0.043 Uiso 1 1 calc R . .
C116 C -0.2914(5) 0.3075(6) 0.6492(4) 0.028(2) Uani 1 1 d . . .
O1S O 0.9046(4) 0.6221(5) 0.2903(4) 0.056(2) Uani 1 1 d . . .
O2S O 0.5880(4) 0.4543(4) 0.7044(4) 0.0439(19) Uani 1 1 d . . .
O3S O 0.4445(4) 0.4007(4) 0.6747(4) 0.056(2) Uani 1 1 d . . .
O4S O 0.9550(6) 0.1779(7) 0.6645(6) 0.112(4) Uani 1 1 d . . .
O5S O 0.7600(6) 0.1639(6) 0.4620(5) 0.092(3) Uani 1 1 d . . .
O6S O 0.2542(6) 0.4099(6) 0.4675(6) 0.098(4) Uani 1 1 d . A 1
O7S O 0.2421(5) 0.5509(5) 0.6221(5) 0.085(3) Uani 1 1 d . . .
O8S O 0.7395(6) 0.0260(7) 0.6154(5) 0.106(4) Uani 1 1 d . . .
O9S O 0.3509(6) 0.4661(6) 0.5731(5) 0.086(3) Uani 1 1 d . . .
O10S O 0.8533(6) 0.1065(7) 0.5640(6) 0.105(4) Uani 1 1 d . . .
O11S O 0.6329(6) 0.1898(6) 0.4987(5) 0.115(4) Uani 1 1 d D . .
O12S O 0.6098(7) 0.0549(8) 0.5408(6) 0.161(6) Uani 1 1 d D . .
O13S O 0.8745(16) -0.0258(17) 0.4745(15) 0.157(11) Uiso 0.50 1 d P . .
O14S O 0.1367(17) 0.4481(18) 0.6098(16) 0.171(11) Uiso 0.50 1 d P . .

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 0.021(3) 0.026(3) 0.023(3) 0.003(3) 0.007(2) 0.003(3)
O2 0.013(3) 0.030(3) 0.017(3) 0.001(2) 0.004(2) 0.006(2)
O3 0.019(3) 0.025(3) 0.027(3) -0.001(3) 0.005(2) -0.004(3)
O4 0.018(3) 0.016(3) 0.023(3) -0.007(3) -0.001(2) -0.007(2)
O5 0.013(3) 0.023(3) 0.025(3) 0.004(2) 0.006(2) -0.003(2)
O6 0.020(3) 0.030(4) 0.015(3) -0.004(3) 0.002(2) 0.005(3)
O7 0.010(3) 0.039(4) 0.028(4) 0.002(3) 0.008(3) 0.000(3)
O8 0.035(4) 0.045(5) 0.056(5) 0.030(4) 0.026(4) 0.003(3)
O10 0.046(4) 0.040(5) 0.036(4) 0.000(4) -0.014(4) -0.006(4)
O11 0.049(4) 0.039(4) 0.028(4) 0.005(3) 0.023(3) -0.009(3)
O12 0.031(4) 0.065(5) 0.024(4) -0.008(4) 0.009(3) 0.001(4)
O13 0.024(3) 0.053(5) 0.033(4) -0.011(4) 0.001(3) 0.003(3)
N1 0.013(3) 0.022(4) 0.013(3) 0.003(3) 0.005(3) -0.007(3)
N2 0.012(3) 0.034(4) 0.012(3) 0.002(3) 0.004(3) 0.002(3)
N3 0.007(3) 0.029(4) 0.023(4) -0.002(3) 0.008(3) 0.003(3)
N4 0.015(3) 0.015(3) 0.010(3) 0.006(3) 0.002(2) -0.003(3)
N5 0.014(3) 0.031(4) 0.019(4) -0.005(3) 0.014(3) -0.007(3)
N6 0.009(4) 0.041(5) 0.033(5) 0.010(4) 0.014(3) 0.003(3)
N8 0.042(5) 0.086(7) 0.019(4) 0.013(5) -0.013(4) -0.028(5)
N9 0.033(4) 0.032(4) 0.017(3) -0.007(3) -0.004(3) -0.008(3)
N10 0.040(5) 0.039(5) 0.027(5) -0.003(4) 0.016(4) -0.008(4)
N11 0.033(4) 0.040(5) 0.016(4) -0.005(4) 0.006(3) 0.000(4)
N12 0.026(4) 0.064(7) 0.033(5) -0.021(5) 0.018(4) -0.014(4)
C1 0.021(3) 0.022(4) 0.021(4) -0.007(3) 0.010(3) 0.005(3)
C2 0.012(4) 0.016(5) 0.040(5) 0.003(4) 0.006(4) 0.005(4)
C3 0.041(6) 0.006(5) 0.061(7) -0.003(5) 0.022(5) 0.007(4)
C4 0.017(4) 0.014(5) 0.054(7) -0.020(5) 0.004(4) 0.002(4)
C5 0.014(4) 0.022(5) 0.048(6) -0.009(5) 0.001(4) 0.001(4)
C6 0.021(4) 0.018(4) 0.029(5) -0.002(4) 0.001(4) 0.007(4)
C7 0.021(5) 0.040(6) 0.043(6) -0.005(5) 0.011(4) -0.002(4)
C8 0.003(3) 0.021(4) 0.014(3) 0.001(3) 0.002(3) -0.001(3)
C9 0.009(3) 0.021(3) 0.015(3) 0.002(3) -0.001(3) 0.000(3)
C10 0.008(4) 0.034(5) 0.031(5) -0.002(4) 0.001(3) 0.004(3)
C11 0.020(4) 0.023(5) 0.028(5) -0.005(4) 0.010(4) -0.005(4)
C12 0.032(5) 0.049(7) 0.048(6) -0.011(5) 0.004(5) -0.016(5)
C13 0.039(5) 0.031(5) 0.034(5) 0.009(4) -0.001(4) -0.010(4)
C14 0.024(5) 0.039(6) 0.040(6) -0.001(5) 0.007(4) -0.017(4)
C15 0.025(5) 0.068(8) 0.049(7) 0.004(6) -0.002(5) -0.011(5)
C16 0.030(5) 0.030(5) 0.053(6) 0.017(5) 0.000(5) 0.006(4)
C17 0.017(3) 0.012(3) 0.020(4) 0.001(3) 0.004(3) 0.006(3)
C18 0.006(4) 0.017(4) 0.025(5) 0.006(4) 0.000(3) -0.008(3)
C19 0.011(4) 0.021(5) 0.032(5) 0.006(4) -0.007(3) 0.008(3)
C20 0.020(4) 0.043(6) 0.020(5) 0.008(4) 0.008(3) 0.001(4)
C21 0.014(4) 0.026(5) 0.013(4) -0.008(4) -0.001(3) -0.007(4)
C22 0.011(4) 0.013(4) 0.018(4) -0.002(4) 0.005(3) 0.001(3)
C23 0.032(5) 0.012(5) 0.025(5) 0.000(4) 0.009(4) 0.007(4)
C24 0.018(3) 0.010(3) 0.026(4) -0.001(3) -0.001(3) -0.003(3)
C25 0.008(3) 0.022(4) 0.025(4) 0.006(3) -0.003(3) 0.005(3)
C26 0.017(3) 0.028(4) 0.021(4) -0.002(4) 0.004(3) -0.007(4)
C27 0.005(3) 0.044(6) 0.024(4) -0.004(4) 0.004(3) 0.002(4)
C28 0.039(5) 0.031(5) 0.015(4) -0.002(4) 0.008(4) -0.011(4)
C29 0.013(3) 0.010(3) 0.020(3) 0.001(3) -0.006(3) -0.001(3)
C30 0.007(3) 0.020(3) 0.021(3) 0.002(3) 0.006(2) -0.002(3)
C31 0.016(4) 0.020(4) 0.038(5) 0.002(3) 0.009(4) 0.007(3)
C32 0.009(4) 0.030(5) 0.026(4) 0.003(3) -0.007(3) -0.001(4)
C33 0.004(3) 0.017(3) 0.022(3) 0.000(3) 0.004(3) 0.005(3)
C34 0.016(3) 0.035(4) 0.058(4) 0.023(4) 0.020(3) 0.001(3)
C35 0.016(4) 0.040(5) 0.076(6) 0.032(4) 0.027(4) 0.007(4)
C36 0.049(6) 0.009(5) 0.101(10) 0.011(6) 0.038(7) 0.002(5)
C37 0.040(6) 0.019(5) 0.104(9) -0.008(6) 0.040(6) -0.005(5)
C38 0.034(5) 0.016(5) 0.062(7) -0.011(5) 0.014(5) -0.005(4)
C39 0.016(3) 0.036(5) 0.071(6) 0.019(5) 0.020(4) 0.005(4)
C40 0.013(3) 0.059(5) 0.056(4) 0.036(4) 0.015(3) 0.006(3)
N7 0.029(3) 0.076(4) 0.045(3) 0.023(3) 0.008(3) -0.005(3)
C41 0.029(4) 0.100(5) 0.042(4) 0.041(4) 0.001(3) -0.003(3)
C42 0.061(5) 0.078(4) 0.061(5) 0.019(4) 0.002(4) 0.005(3)
C43 0.047(4) 0.079(5) 0.056(5) 0.012(4) -0.001(3) -0.011(4)
C44 0.040(4) 0.066(4) 0.042(3) 0.015(3) -0.008(3) -0.012(3)
O9 0.046(4) 0.115(7) 0.032(3) 0.032(4) -0.009(3) -0.037(5)
C45 0.054(5) 0.052(6) 0.030(5) -0.002(4) -0.003(4) -0.023(4)
C46 0.102(9) 0.069(8) 0.046(7) -0.003(6) -0.005(6) -0.050(7)
C47 0.064(7) 0.042(7) 0.031(5) 0.000(4) 0.004(4) 0.000(5)
C48 0.036(5) 0.048(6) 0.020(5) -0.003(4) -0.010(4) -0.014(4)
C49 0.026(5) 0.027(5) 0.036(6) 0.000(4) 0.007(4) -0.016(4)
C50 0.063(7) 0.037(6) 0.039(6) 0.017(5) -0.003(5) -0.009(5)
C51 0.040(5) 0.030(5) 0.024(5) 0.003(4) 0.010(4) -0.002(4)
C52 0.036(4) 0.027(4) 0.034(4) 0.002(4) 0.008(4) 0.003(4)
C53 0.021(4) 0.065(7) 0.013(4) 0.004(4) 0.007(3) 0.002(4)
C54 0.062(7) 0.085(9) 0.022(5) 0.002(6) 0.019(5) 0.033(7)
C55 0.029(5) 0.093(9) 0.020(5) -0.001(6) 0.003(4) -0.001(6)
C56 0.029(5) 0.028(5) 0.028(5) -0.009(4) 0.011(4) -0.014(4)
C57 0.036(5) 0.025(5) 0.033(6) -0.006(5) 0.025(4) 0.004(4)
C58 0.025(5) 0.042(7) 0.016(5) -0.010(5) -0.006(4) -0.008(5)
O14 0.019(3) 0.025(3) 0.033(3) 0.000(3) 0.007(3) -0.001(3)
O15 0.015(3) 0.020(3) 0.013(3) -0.001(2) 0.006(2) 0.000(2)
O16 0.027(3) 0.020(3) 0.013(3) 0.000(2) 0.008(2) 0.002(3)
O17 0.010(3) 0.033(4) 0.023(3) -0.001(3) 0.004(2) -0.003(3)
O18 0.017(3) 0.022(3) 0.018(3) -0.005(3) 0.005(2) -0.006(2)
O19 0.011(3) 0.033(4) 0.023(3) 0.008(3) 0.004(2) 0.003(3)
O20 0.018(3) 0.047(5) 0.023(4) 0.000(3) 0.004(3) 0.001(3)
O21 0.041(4) 0.073(6) 0.064(5) -0.043(5) 0.020(4) -0.013(4)
O23 0.057(5) 0.053(5) 0.028(4) -0.008(4) 0.004(4) -0.002(4)
O24 0.048(4) 0.025(4) 0.041(4) 0.008(3) 0.021(3) 0.001(3)
O25 0.033(4) 0.097(7) 0.021(4) 0.005(4) 0.009(3) -0.013(4)
O26 0.025(3) 0.038(4) 0.025(3) 0.001(3) 0.013(3) -0.006(3)
N13 0.010(3) 0.017(4) 0.021(4) -0.006(3) 0.004(3) -0.006(3)
N14 0.013(3) 0.013(3) 0.015(3) 0.003(3) 0.001(3) 0.000(3)
N15 0.018(3) 0.009(4) 0.014(3) -0.001(3) 0.004(3) 0.001(3)
N16 0.010(3) 0.030(4) 0.018(4) 0.002(3) 0.002(3) -0.001(3)
N17 0.012(3) 0.005(3) 0.013(3) 0.000(3) 0.001(3) -0.004(3)
N18 0.021(4) 0.011(4) 0.040(5) -0.008(3) 0.016(3) -0.008(3)
N20 0.042(4) 0.051(4) 0.034(4) -0.009(3) 0.010(3) 0.013(3)
N21 0.025(4) 0.059(6) 0.024(4) -0.006(4) -0.001(3) 0.024(4)
N22 0.024(4) 0.054(6) 0.012(4) -0.006(4) 0.003(3) -0.014(4)
N23 0.029(4) 0.038(5) 0.023(4) 0.004(4) 0.013(4) 0.007(4)
N24 0.026(4) 0.029(5) 0.037(5) -0.006(4) 0.014(4) -0.001(3)
C59 0.017(4) 0.017(5) 0.029(5) 0.005(4) 0.004(4) -0.001(3)
C60 0.036(6) 0.035(6) 0.037(6) 0.004(5) 0.005(5) -0.005(5)
C61 0.048(7) 0.026(6) 0.066(8) 0.003(6) 0.026(6) 0.014(5)
C62 0.020(5) 0.048(8) 0.078(9) 0.021(7) 0.017(5) 0.011(5)
C63 0.036(6) 0.035(7) 0.063(8) 0.016(6) 0.002(5) -0.007(5)
C64 0.030(5) 0.034(6) 0.039(6) 0.016(5) 0.005(4) 0.012(4)
C65 0.025(5) 0.021(5) 0.045(6) -0.008(4) 0.003(4) -0.010(4)
C66 0.010(3) 0.025(4) 0.026(4) 0.014(3) 0.001(3) 0.002(3)
C67 0.015(4) 0.021(4) 0.017(4) -0.005(3) -0.005(3) 0.001(3)
C68 0.019(4) 0.027(5) 0.026(4) -0.005(4) 0.003(3) 0.007(3)
C69 0.016(4) 0.017(4) 0.030(5) 0.001(4) 0.009(4) -0.011(3)
C70 0.012(4) 0.031(5) 0.038(5) -0.005(4) 0.000(4) -0.006(4)
C71 0.013(4) 0.045(6) 0.039(6) -0.010(5) 0.005(4) 0.007(4)
C72 0.035(6) 0.044(6) 0.030(5) -0.006(5) 0.014(4) 0.016(5)
C73 0.059(7) 0.019(5) 0.026(5) -0.011(4) 0.004(4) 0.000(5)
C74 0.014(4) 0.052(6) 0.030(5) 0.000(5) -0.001(4) -0.001(4)
C75 0.014(4) 0.014(4) 0.029(5) -0.016(4) -0.001(3) -0.001(3)
C76 0.018(4) 0.029(5) 0.019(5) 0.005(4) 0.006(3) -0.001(4)
C77 0.027(5) 0.038(6) 0.034(6) 0.006(5) -0.004(4) 0.002(4)
C78 0.017(4) 0.033(5) 0.031(5) 0.000(4) 0.007(4) -0.004(4)
C79 0.011(3) 0.010(3) 0.018(3) 0.007(3) 0.005(3) 0.002(3)
C80 0.015(4) 0.031(6) 0.029(5) -0.002(4) 0.009(4) 0.003(4)
C81 0.016(4) 0.024(5) 0.020(4) -0.005(4) 0.009(3) -0.009(4)
C82 0.007(4) 0.029(5) 0.031(5) -0.001(4) 0.003(4) 0.008(4)
C83 0.010(3) 0.013(3) 0.019(3) 0.000(3) 0.000(2) 0.002(2)
C84 0.015(4) 0.021(5) 0.018(4) 0.006(4) 0.005(3) 0.004(4)
C85 0.020(4) 0.022(5) 0.029(5) 0.013(4) 0.005(4) 0.006(4)
C86 0.011(4) 0.043(6) 0.024(5) 0.006(4) 0.001(4) 0.008(4)
C87 0.025(4) 0.008(4) 0.022(5) -0.001(4) 0.013(4) -0.006(3)
C88 0.019(3) 0.016(3) 0.021(3) 0.005(3) -0.001(3) -0.006(3)
C89 0.017(4) 0.024(5) 0.031(5) -0.001(4) 0.009(4) -0.007(4)
C90 0.024(5) 0.034(6) 0.037(6) 0.010(5) -0.009(4) -0.002(4)
C91 0.017(4) 0.041(6) 0.021(5) 0.006(4) -0.001(4) 0.012(4)
C92 0.031(5) 0.035(6) 0.045(6) -0.020(5) 0.015(5) -0.014(4)
C93 0.022(4) 0.029(4) 0.043(4) -0.007(4) 0.017(3) -0.004(3)
C94 0.020(4) 0.028(5) 0.099(8) -0.007(5) 0.023(5) 0.000(4)
C95 0.041(5) 0.037(5) 0.105(7) 0.003(5) 0.029(5) 0.000(4)
C96 0.035(4) 0.034(5) 0.107(7) -0.001(5) 0.045(5) -0.012(4)
C97 0.027(5) 0.027(5) 0.106(7) -0.021(5) 0.026(5) -0.012(4)
C98 0.031(4) 0.048(4) 0.046(4) -0.022(3) 0.007(3) -0.004(3)
N19 0.029(3) 0.071(4) 0.044(3) -0.025(3) 0.000(3) 0.004(3)
C99 0.046(4) 0.088(4) 0.051(3) -0.022(3) -0.001(3) 0.013(3)
C100 0.053(4) 0.106(5) 0.071(5) -0.007(4) 0.005(4) 0.026(4)
C101 0.045(7) 0.159(8) 0.079(8) -0.083(8) 0.005(6) -0.008(6)
C102 0.037(4) 0.103(7) 0.027(3) -0.022(4) -0.007(3) 0.035(4)
O22 0.044(4) 0.152(9) 0.026(3) -0.023(5) -0.015(3) 0.046(5)
C103 0.077(6) 0.054(6) 0.024(5) -0.014(4) -0.015(4) 0.035(5)
C104 0.088(8) 0.049(7) 0.036(6) -0.018(5) 0.000(5) 0.002(6)
C105 0.120(11) 0.079(9) 0.063(8) 0.003(7) 0.000(7) 0.070(8)
C106 0.049(6) 0.054(7) 0.020(5) -0.012(4) -0.018(4) 0.027(5)
C107 0.035(6) 0.064(8) 0.028(6) 0.009(5) 0.015(5) 0.011(5)
C108 0.107(11) 0.066(9) 0.055(8) 0.018(7) 0.064(8) 0.044(8)
C109 0.029(6) 0.125(12) 0.035(6) 0.017(7) 0.009(5) 0.028(7)
C110 0.032(5) 0.028(5) 0.030(5) -0.004(4) 0.020(4) -0.008(4)
C111 0.043(4) 0.047(5) 0.038(4) 0.004(4) 0.007(4) -0.012(4)
C112 0.032(6) 0.114(11) 0.029(6) 0.034(7) -0.003(5) -0.010(7)
C113 0.058(7) 0.064(8) 0.039(6) -0.001(6) -0.006(5) -0.029(6)
C114 0.015(4) 0.060(7) 0.024(5) -0.004(5) 0.005(4) -0.004(5)
C115 0.039(6) 0.042(7) 0.025(5) 0.004(5) -0.007(4) 0.003(5)
C116 0.022(5) 0.040(6) 0.022(5) -0.009(5) 0.002(4) -0.009(5)
O1S 0.052(5) 0.061(6) 0.057(5) -0.013(4) 0.020(4) 0.010(4)
O2S 0.034(4) 0.056(5) 0.045(4) 0.012(4) 0.019(3) 0.000(4)
O3S 0.049(4) 0.056(5) 0.068(5) -0.006(4) 0.023(4) -0.018(4)
O4S 0.081(7) 0.139(11) 0.115(9) 0.013(8) 0.004(7) -0.019(7)
O5S 0.111(9) 0.074(7) 0.088(8) -0.007(6) -0.008(6) -0.001(6)
O6S 0.106(8) 0.069(7) 0.112(9) 0.003(7) -0.024(7) 0.009(6)
O7S 0.075(6) 0.063(6) 0.115(8) 0.004(6) 0.006(6) -0.019(5)
O8S 0.108(9) 0.138(11) 0.074(7) 0.003(7) 0.023(6) -0.020(8)
O9S 0.097(8) 0.076(7) 0.085(7) 0.005(6) 0.008(6) -0.021(6)
O10S 0.090(8) 0.106(9) 0.115(9) 0.023(8) -0.012(7) -0.013(7)
O11S 0.092(7) 0.168(11) 0.086(7) -0.025(7) 0.011(6) 0.016(7)
O12S 0.128(10) 0.222(16) 0.144(11) 0.035(11) 0.070(9) 0.088(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.339(10) . ?
O1 C7 1.466(12) . ?
O2 C8 1.205(9) . ?
O3 C17 1.239(10) . ?
O4 C21 1.263(10) . ?
O5 C25 1.237(10) . ?
O6 C29 1.221(9) . ?
O7 C33 1.222(9) . ?
O8 C40 1.211(11) . ?
O10 C48 1.267(12) . ?
O11 C52 1.222(11) . ?
O12 C56 1.225(10) . ?
O13 C58 1.275(12) . ?
N1 C8 1.325(11) . ?
N1 C9 1.477(10) . ?
N1 H1N 0.8813 . ?
N2 C17 1.347(10) . ?
N2 C18 1.486(9) . ?
N2 H2N 0.8854 . ?
N3 C21 1.312(11) . ?
N3 C22 1.458(11) . ?
N3 H3N 0.8779 . ?
N4 C25 1.339(11) . ?
N4 C26 1.455(9) . ?
N4 H4N 0.8801 . ?
N5 C29 1.338(10) . ?
N5 C30 1.498(9) . ?
N5 H5N 0.8778 . ?
N6 C33 1.358(11) . ?
N6 C34 1.478(12) . ?
N6 H6N 0.8788 . ?
N8 C44 1.393(13) . ?
N8 C45 1.493(15) . ?
N8 H8N 0.8660 . ?
N9 C48 1.319(13) . ?
N9 C49 1.475(12) . ?
N9 H9N 0.8658 . ?
N10 C52 1.390(12) . ?
N10 C53 1.439(11) . ?
N10 H10N 0.8648 . ?
N11 C56 1.359(12) . ?
N11 C57 1.454(11) . ?
N11 H11N 0.8860 . ?
N12 C58 1.290(13) . ?
N12 H12L 0.9065 . ?
N12 H12M 0.9208 . ?
C1 C2 1.338(13) . ?
C1 C6 1.397(12) . ?
C1 C7 1.532(12) . ?
C2 C3 1.406(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C17 1.504(10) . ?
C9 C10 1.507(11) . ?
C9 H9 1.0000 . ?
C10 C11 1.518(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.359(13) . ?
C11 C16 1.359(12) . ?
C12 C13 1.405(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.354(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.508(12) . ?
C18 C20 1.525(12) . ?
C18 C21 1.545(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.518(12) . ?
C22 C25 1.549(12) . ?
C22 C24 1.556(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C28 1.547(11) . ?
C26 C29 1.548(10) . ?
C26 C27 1.556(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.498(12) . ?
C30 C32 1.550(11) . ?
C30 C33 1.557(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C40 1.478(15) . ?
C34 C39 1.545(12) . ?
C34 C35 1.545(14) . ?
C35 C36 1.511(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.503(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.550(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.581(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N7 1.381(14) . ?
N7 C41 1.455(10) . ?
N7 H7N 0.9059 . ?
C41 C43 1.503(10) . ?
C41 C44 1.540(12) . ?
C41 C42 1.585(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O9 1.274(12) . ?
C45 C48 1.476(15) . ?
C45 C46 1.527(16) . ?
C45 C47 1.531(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.482(14) . ?
C49 C52 1.512(13) . ?
C49 C51 1.562(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C55 1.520(14) . ?
C53 C56 1.522(13) . ?
C53 C54 1.557(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.521(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O14 C66 1.367(10) . ?
O14 C65 1.444(11) . ?
O15 C66 1.214(10) . ?
O16 C75 1.215(10) . ?
O17 C79 1.219(9) . ?
O18 C83 1.226(9) . ?
O19 C87 1.229(9) . ?
O20 C91 1.247(11) . ?
O21 C98 1.294(12) . ?
O23 C106 1.217(14) . ?
O24 C110 1.247(11) . ?
O25 C114 1.228(11) . ?
O26 C116 1.212(11) . ?
N13 C66 1.363(11) . ?
N13 C67 1.447(10) . ?
N13 H13N 0.8797 . ?
N14 C75 1.327(10) . ?
N14 C76 1.492(10) . ?
N14 H14N 0.8685 . ?
N15 C79 1.349(10) . ?
N15 C80 1.453(11) . ?
N15 H15N 0.8565 . ?
N16 C83 1.330(11) . ?
N16 C84 1.498(10) . ?
N16 H16N 0.8702 . ?
N17 C87 1.339(10) . ?
N17 C88 1.448(10) . ?
N17 H17N 0.8742 . ?
N18 C91 1.311(12) . ?
N18 C92 1.443(12) . ?
N18 H18N 0.8644 . ?
N20 C102 1.301(13) . ?
N20 C103 1.437(16) . ?
N20 H20N 0.8657 . ?
N21 C106 1.319(15) . ?
N21 C107 1.480(14) . ?
N21 H21N 0.8824 . ?
N22 C110 1.293(12) . ?
N22 C111 1.482(12) . ?
N22 H22N 0.8935 . ?
N23 C114 1.313(12) . ?
N23 C115 1.444(13) . ?
N23 H23N 0.8878 . ?
N24 C116 1.384(13) . ?
N24 H24L 0.8976 . ?
N24 H24M 0.8961 . ?
C59 C64 1.379(13) . ?
C59 C60 1.408(14) . ?
C59 C65 1.492(12) . ?
C60 C61 1.380(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.359(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.413(14) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C67 C68 1.547(10) . ?
C67 C75 1.570(10) . ?
C67 H67 1.0000 . ?
C68 C69 1.501(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.383(12) . ?
C69 C70 1.389(10) . ?
C70 C71 1.382(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.347(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.417(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.354(13) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C77 1.515(12) . ?
C76 C79 1.527(12) . ?
C76 C78 1.534(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C82 1.517(12) . ?
C80 C81 1.528(11) . ?
C80 C83 1.572(12) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 C86 1.496(11) . ?
C84 C85 1.521(12) . ?
C84 C87 1.532(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 C89 1.507(12) . ?
C88 C91 1.514(13) . ?
C88 C90 1.539(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 C98 1.550(15) . ?
C92 C93 1.554(13) . ?
C92 C97 1.558(14) . ?
C93 C94 1.438(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.514(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.558(15) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.510(17) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 N19 1.284(13) . ?
N19 C99 1.470(11) . ?
N19 H19N 0.8729 . ?
C99 C101 1.510(13) . ?
C99 C102 1.546(12) . ?
C99 C100 1.578(13) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C102 O22 1.215(11) . ?
C103 C105 1.535(16) . ?
C103 C104 1.544(15) . ?
C103 C106 1.605(15) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10Z 0.9800 . ?
C107 C108 1.429(17) . ?
C107 C109 1.551(14) . ?
C107 C110 1.560(14) . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C111 C113 1.521(17) . ?
C111 C114 1.537(14) . ?
C111 C112 1.572(16) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C115 C116 1.513(14) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
O13S O14S 1.77(4) 2_646 ?
O14S O13S 1.77(4) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 112.7(7) . . ?
C8 N1 C9 119.5(7) . . ?
C8 N1 H1N 119.4 . . ?
C9 N1 H1N 120.8 . . ?
C17 N2 C18 123.6(7) . . ?
C17 N2 H2N 113.0 . . ?
C18 N2 H2N 123.4 . . ?
C21 N3 C22 122.3(7) . . ?
C21 N3 H3N 120.3 . . ?
C22 N3 H3N 117.4 . . ?
C25 N4 C26 123.0(7) . . ?
C25 N4 H4N 113.7 . . ?
C26 N4 H4N 121.9 . . ?
C29 N5 C30 118.7(6) . . ?
C29 N5 H5N 114.9 . . ?
C30 N5 H5N 112.4 . . ?
C33 N6 C34 123.6(7) . . ?
C33 N6 H6N 120.3 . . ?
C34 N6 H6N 116.0 . . ?
C44 N8 C45 124.9(8) . . ?
C44 N8 H8N 114.7 . . ?
C45 N8 H8N 119.9 . . ?
C48 N9 C49 124.8(9) . . ?
C48 N9 H9N 107.1 . . ?
C49 N9 H9N 98.1 . . ?
C52 N10 C53 125.8(8) . . ?
C52 N10 H10N 120.9 . . ?
C53 N10 H10N 112.7 . . ?
C56 N11 C57 121.7(8) . . ?
C56 N11 H11N 122.3 . . ?
C57 N11 H11N 116.0 . . ?
C58 N12 H12L 121.1 . . ?
C58 N12 H12M 113.1 . . ?
H12L N12 H12M 118.6 . . ?
C2 C1 C6 120.5(8) . . ?
C2 C1 C7 117.8(8) . . ?
C6 C1 C7 121.7(8) . . ?
C1 C2 C3 121.0(8) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.4(9) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.1(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.2(9) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
O1 C7 C1 114.1(7) . . ?
O1 C7 H7A 108.7 . . ?
C1 C7 H7A 108.7 . . ?
O1 C7 H7B 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 N1 125.0(8) . . ?
O2 C8 O1 123.3(8) . . ?
N1 C8 O1 111.7(7) . . ?
N1 C9 C17 113.0(6) . . ?
N1 C9 C10 112.4(6) . . ?
C17 C9 C10 108.2(6) . . ?
N1 C9 H9 107.7 . . ?
C17 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C9 C10 C11 118.6(6) . . ?
C9 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C12 C11 C16 118.4(8) . . ?
C12 C11 C10 116.9(8) . . ?
C16 C11 C10 124.6(8) . . ?
C11 C12 C13 121.6(9) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.6(9) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.1(9) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O3 C17 N2 121.9(7) . . ?
O3 C17 C9 120.3(7) . . ?
N2 C17 C9 117.8(7) . . ?
N2 C18 C19 110.7(7) . . ?
N2 C18 C20 108.8(7) . . ?
C19 C18 C20 110.8(7) . . ?
N2 C18 C21 108.9(6) . . ?
C19 C18 C21 110.1(7) . . ?
C20 C18 C21 107.5(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 121.5(8) . . ?
O4 C21 C18 118.8(7) . . ?
N3 C21 C18 119.7(7) . . ?
N3 C22 C23 111.8(7) . . ?
N3 C22 C25 110.1(6) . . ?
C23 C22 C25 109.1(7) . . ?
N3 C22 C24 109.5(6) . . ?
C23 C22 C24 109.3(7) . . ?
C25 C22 C24 106.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 122.3(8) . . ?
O5 C25 C22 121.2(8) . . ?
N4 C25 C22 116.3(7) . . ?
N4 C26 C28 108.1(6) . . ?
N4 C26 C29 111.3(6) . . ?
C28 C26 C29 107.3(7) . . ?
N4 C26 C27 111.7(7) . . ?
C28 C26 C27 109.5(7) . . ?
C29 C26 C27 108.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N5 123.0(7) . . ?
O6 C29 C26 121.7(7) . . ?
N5 C29 C26 114.8(7) . . ?
C31 C30 N5 111.1(7) . . ?
C31 C30 C32 112.0(7) . . ?
N5 C30 C32 107.2(6) . . ?
C31 C30 C33 109.9(7) . . ?
N5 C30 C33 108.8(6) . . ?
C32 C30 C33 107.7(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 N6 122.1(8) . . ?
O7 C33 C30 121.8(7) . . ?
N6 C33 C30 115.8(7) . . ?
C40 C34 N6 111.4(9) . . ?
C40 C34 C39 108.1(8) . . ?
N6 C34 C39 111.3(8) . . ?
C40 C34 C35 108.7(9) . . ?
N6 C34 C35 107.8(7) . . ?
C39 C34 C35 109.4(9) . . ?
C36 C35 C34 112.8(9) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 113.9(10) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 110.6(9) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 111.1(9) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C38 109.6(8) . . ?
C34 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C34 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O8 C40 N7 120.9(11) . . ?
O8 C40 C34 123.6(10) . . ?
N7 C40 C34 115.6(8) . . ?
C40 N7 C41 122.1(8) . . ?
C40 N7 H7N 111.7 . . ?
C41 N7 H7N 125.8 . . ?
N7 C41 C43 106.0(8) . . ?
N7 C41 C44 107.4(7) . . ?
C43 C41 C44 111.5(9) . . ?
N7 C41 C42 109.8(9) . . ?
C43 C41 C42 108.7(8) . . ?
C44 C41 C42 113.1(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 N8 116.6(10) . . ?
O9 C44 C41 123.2(9) . . ?
N8 C44 C41 120.1(9) . . ?
C48 C45 N8 110.2(10) . . ?
C48 C45 C46 114.4(9) . . ?
N8 C45 C46 106.5(10) . . ?
C48 C45 C47 108.7(9) . . ?
N8 C45 C47 104.9(8) . . ?
C46 C45 C47 111.6(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 N9 119.7(10) . . ?
O10 C48 C45 119.0(10) . . ?
N9 C48 C45 121.3(11) . . ?
N9 C49 C50 112.1(8) . . ?
N9 C49 C52 111.0(7) . . ?
C50 C49 C52 109.8(8) . . ?
N9 C49 C51 105.8(7) . . ?
C50 C49 C51 109.6(8) . . ?
C52 C49 C51 108.4(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O11 C52 N10 119.2(9) . . ?
O11 C52 C49 122.5(9) . . ?
N10 C52 C49 118.2(8) . . ?
N10 C53 C55 110.3(7) . . ?
N10 C53 C56 111.1(7) . . ?
C55 C53 C56 105.7(9) . . ?
N10 C53 C54 111.2(9) . . ?
C55 C53 C54 109.8(8) . . ?
C56 C53 C54 108.7(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O12 C56 N11 121.1(9) . . ?
O12 C56 C53 120.5(9) . . ?
N11 C56 C53 118.4(8) . . ?
N11 C57 C58 114.2(8) . . ?
N11 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
N11 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
O13 C58 N12 123.6(10) . . ?
O13 C58 C57 114.7(9) . . ?
N12 C58 C57 121.6(9) . . ?
C66 O14 C65 115.5(7) . . ?
C66 N13 C67 120.4(7) . . ?
C66 N13 H13N 121.4 . . ?
C67 N13 H13N 117.8 . . ?
C75 N14 C76 121.7(7) . . ?
C75 N14 H14N 117.8 . . ?
C76 N14 H14N 120.2 . . ?
C79 N15 C80 122.0(7) . . ?
C79 N15 H15N 109.0 . . ?
C80 N15 H15N 128.4 . . ?
C83 N16 C84 121.7(7) . . ?
C83 N16 H16N 107.3 . . ?
C84 N16 H16N 129.3 . . ?
C87 N17 C88 122.2(6) . . ?
C87 N17 H17N 112.4 . . ?
C88 N17 H17N 124.2 . . ?
C91 N18 C92 123.3(8) . . ?
C91 N18 H18N 136.2 . . ?
C92 N18 H18N 98.7 . . ?
C102 N20 C103 122.4(9) . . ?
C102 N20 H20N 112.3 . . ?
C103 N20 H20N 121.1 . . ?
C106 N21 C107 122.8(10) . . ?
C106 N21 H21N 123.0 . . ?
C107 N21 H21N 114.1 . . ?
C110 N22 C111 121.8(8) . . ?
C110 N22 H22N 106.8 . . ?
C111 N22 H22N 123.3 . . ?
C114 N23 C115 119.8(8) . . ?
C114 N23 H23N 125.3 . . ?
C115 N23 H23N 113.2 . . ?
C116 N24 H24L 112.6 . . ?
C116 N24 H24M 107.5 . . ?
H24L N24 H24M 133.4 . . ?
C64 C59 C60 119.0(9) . . ?
C64 C59 C65 123.5(8) . . ?
C60 C59 C65 117.5(8) . . ?
C61 C60 C59 119.5(10) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C60 122.6(11) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C61 C62 C63 118.7(10) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C62 C63 C64 119.9(10) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 120.3(10) . . ?
C59 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
O14 C65 C59 111.9(7) . . ?
O14 C65 H65A 109.2 . . ?
C59 C65 H65A 109.2 . . ?
O14 C65 H65B 109.2 . . ?
C59 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
O15 C66 N13 126.4(8) . . ?
O15 C66 O14 123.6(8) . . ?
N13 C66 O14 109.9(8) . . ?
N13 C67 C68 113.4(6) . . ?
N13 C67 C75 112.3(6) . . ?
C68 C67 C75 110.6(6) . . ?
N13 C67 H67 106.7 . . ?
C68 C67 H67 106.7 . . ?
C75 C67 H67 106.7 . . ?
C69 C68 C67 113.7(6) . . ?
C69 C68 H68A 108.8 . . ?
C67 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C74 C69 C70 117.3(8) . . ?
C74 C69 C68 121.1(7) . . ?
C70 C69 C68 121.5(7) . . ?
C71 C70 C69 120.8(8) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 C70 121.8(8) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 C73 117.7(9) . . ?
C71 C72 H72 121.1 . . ?
C73 C72 H72 121.1 . . ?
C74 C73 C72 120.5(9) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C69 121.9(8) . . ?
C73 C74 H74 119.1 . . ?
C69 C74 H74 119.1 . . ?
O16 C75 N14 124.9(8) . . ?
O16 C75 C67 121.5(7) . . ?
N14 C75 C67 113.5(7) . . ?
N14 C76 C77 106.5(7) . . ?
N14 C76 C79 110.9(6) . . ?
C77 C76 C79 109.1(7) . . ?
N14 C76 C78 110.0(7) . . ?
C77 C76 C78 109.7(7) . . ?
C79 C76 C78 110.6(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O17 C79 N15 121.8(8) . . ?
O17 C79 C76 118.8(7) . . ?
N15 C79 C76 119.2(7) . . ?
N15 C80 C82 110.8(7) . . ?
N15 C80 C81 107.6(7) . . ?
C82 C80 C81 111.4(8) . . ?
N15 C80 C83 109.0(7) . . ?
C82 C80 C83 112.4(7) . . ?
C81 C80 C83 105.3(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O18 C83 N16 124.1(8) . . ?
O18 C83 C80 121.0(7) . . ?
N16 C83 C80 114.8(7) . . ?
C86 C84 N16 110.0(7) . . ?
C86 C84 C85 112.5(7) . . ?
N16 C84 C85 106.5(6) . . ?
C86 C84 C87 111.2(7) . . ?
N16 C84 C87 109.2(6) . . ?
C85 C84 C87 107.2(7) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O19 C87 N17 120.9(7) . . ?
O19 C87 C84 119.8(7) . . ?
N17 C87 C84 119.2(7) . . ?
N17 C88 C89 109.2(7) . . ?
N17 C88 C91 109.1(6) . . ?
C89 C88 C91 107.1(7) . . ?
N17 C88 C90 110.0(7) . . ?
C89 C88 C90 110.0(7) . . ?
C91 C88 C90 111.4(7) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C91 N18 121.6(9) . . ?
O20 C91 C88 121.5(9) . . ?
N18 C91 C88 116.8(8) . . ?
N18 C92 C98 109.0(9) . . ?
N18 C92 C93 111.7(8) . . ?
C98 C92 C93 112.2(8) . . ?
N18 C92 C97 108.0(8) . . ?
C98 C92 C97 108.7(9) . . ?
C93 C92 C97 107.1(9) . . ?
C94 C93 C92 112.4(8) . . ?
C94 C93 H93A 109.1 . . ?
C92 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C92 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 C95 114.1(10) . . ?
C93 C94 H94A 108.7 . . ?
C95 C94 H94A 108.7 . . ?
C93 C94 H94B 108.7 . . ?
C95 C94 H94B 108.7 . . ?
H94A C94 H94B 107.6 . . ?
C94 C95 C96 109.7(10) . . ?
C94 C95 H95A 109.7 . . ?
C96 C95 H95A 109.7 . . ?
C94 C95 H95B 109.7 . . ?
C96 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C97 C96 C95 111.4(10) . . ?
C97 C96 H96A 109.3 . . ?
C95 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 C92 111.0(9) . . ?
C96 C97 H97A 109.4 . . ?
C92 C97 H97A 109.4 . . ?
C96 C97 H97B 109.4 . . ?
C92 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
N19 C98 O21 120.1(10) . . ?
N19 C98 C92 118.5(9) . . ?
O21 C98 C92 121.3(10) . . ?
C98 N19 C99 124.3(9) . . ?
C98 N19 H19N 118.4 . . ?
C99 N19 H19N 109.9 . . ?
N19 C99 C101 111.6(10) . . ?
N19 C99 C102 111.9(8) . . ?
C101 C99 C102 110.1(10) . . ?
N19 C99 C100 109.1(9) . . ?
C101 C99 C100 110.9(9) . . ?
C102 C99 C100 102.9(9) . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
O22 C102 N20 127.3(11) . . ?
O22 C102 C99 117.5(10) . . ?
N20 C102 C99 115.2(9) . . ?
N20 C103 C105 113.5(11) . . ?
N20 C103 C104 111.3(9) . . ?
C105 C103 C104 109.9(12) . . ?
N20 C103 C106 112.4(10) . . ?
C105 C103 C106 105.7(10) . . ?
C104 C103 C106 103.5(9) . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C103 C105 H10Z 109.5 . . ?
H10L C105 H10Z 109.5 . . ?
H10M C105 H10Z 109.5 . . ?
O23 C106 N21 125.7(11) . . ?
O23 C106 C103 120.8(11) . . ?
N21 C106 C103 113.5(11) . . ?
C108 C107 N21 107.7(8) . . ?
C108 C107 C109 109.7(11) . . ?
N21 C107 C109 108.5(10) . . ?
C108 C107 C110 111.1(11) . . ?
N21 C107 C110 109.8(8) . . ?
C109 C107 C110 110.0(8) . . ?
C107 C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
C107 C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C107 C109 H10T 109.5 . . ?
H10R C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
O24 C110 N22 123.6(9) . . ?
O24 C110 C107 117.9(9) . . ?
N22 C110 C107 118.5(8) . . ?
N22 C111 C113 110.6(9) . . ?
N22 C111 C114 112.1(8) . . ?
C113 C111 C114 110.9(9) . . ?
N22 C111 C112 104.9(8) . . ?
C113 C111 C112 110.2(9) . . ?
C114 C111 C112 107.8(9) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
O25 C114 N23 123.7(10) . . ?
O25 C114 C111 119.0(9) . . ?
N23 C114 C111 116.9(8) . . ?
N23 C115 C116 118.6(9) . . ?
N23 C115 H11G 107.7 . . ?
C116 C115 H11G 107.7 . . ?
N23 C115 H11H 107.7 . . ?
C116 C115 H11H 107.7 . . ?
H11G C115 H11H 107.1 . . ?
O26 C116 N24 123.0(9) . . ?
O26 C116 C115 121.3(10) . . ?
N24 C116 C115 115.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(14) . . . . ?
C7 C1 C2 C3 -178.3(9) . . . . ?
C1 C2 C3 C4 -2.9(14) . . . . ?
C2 C3 C4 C5 3.5(14) . . . . ?
C3 C4 C5 C6 -2.7(14) . . . . ?
C4 C5 C6 C1 1.1(14) . . . . ?
C2 C1 C6 C5 -0.3(13) . . . . ?
C7 C1 C6 C5 179.2(9) . . . . ?
C8 O1 C7 C1 76.4(9) . . . . ?
C2 C1 C7 O1 -165.7(8) . . . . ?
C6 C1 C7 O1 14.7(12) . . . . ?
C9 N1 C8 O2 -0.5(11) . . . . ?
C9 N1 C8 O1 -180.0(6) . . . . ?
C7 O1 C8 O2 0.5(10) . . . . ?
C7 O1 C8 N1 179.9(6) . . . . ?
C8 N1 C9 C17 -51.1(9) . . . . ?
C8 N1 C9 C10 -173.9(6) . . . . ?
N1 C9 C10 C11 -73.4(9) . . . . ?
C17 C9 C10 C11 161.1(7) . . . . ?
C9 C10 C11 C12 169.9(8) . . . . ?
C9 C10 C11 C16 -13.2(12) . . . . ?
C16 C11 C12 C13 -0.4(14) . . . . ?
C10 C11 C12 C13 176.7(8) . . . . ?
C11 C12 C13 C14 1.5(15) . . . . ?
C12 C13 C14 C15 -0.8(16) . . . . ?
C13 C14 C15 C16 -1.0(17) . . . . ?
C12 C11 C16 C15 -1.5(15) . . . . ?
C10 C11 C16 C15 -178.3(9) . . . . ?
C14 C15 C16 C11 2.2(17) . . . . ?
C18 N2 C17 O3 5.7(12) . . . . ?
C18 N2 C17 C9 -172.5(7) . . . . ?
N1 C9 C17 O3 141.1(7) . . . . ?
C10 C9 C17 O3 -93.8(8) . . . . ?
N1 C9 C17 N2 -40.6(9) . . . . ?
C10 C9 C17 N2 84.5(9) . . . . ?
C17 N2 C18 C19 62.5(10) . . . . ?
C17 N2 C18 C20 -175.5(7) . . . . ?
C17 N2 C18 C21 -58.7(10) . . . . ?
C22 N3 C21 O4 -6.3(12) . . . . ?
C22 N3 C21 C18 176.5(7) . . . . ?
N2 C18 C21 O4 156.9(7) . . . . ?
C19 C18 C21 O4 35.4(10) . . . . ?
C20 C18 C21 O4 -85.4(9) . . . . ?
N2 C18 C21 N3 -25.8(10) . . . . ?
C19 C18 C21 N3 -147.3(7) . . . . ?
C20 C18 C21 N3 91.9(9) . . . . ?
C21 N3 C22 C23 74.7(9) . . . . ?
C21 N3 C22 C25 -46.8(10) . . . . ?
C21 N3 C22 C24 -164.0(7) . . . . ?
C26 N4 C25 O5 -0.6(11) . . . . ?
C26 N4 C25 C22 -176.5(6) . . . . ?
N3 C22 C25 O5 144.9(7) . . . . ?
C23 C22 C25 O5 21.8(10) . . . . ?
C24 C22 C25 O5 -96.2(8) . . . . ?
N3 C22 C25 N4 -39.2(9) . . . . ?
C23 C22 C25 N4 -162.2(7) . . . . ?
C24 C22 C25 N4 79.7(8) . . . . ?
C25 N4 C26 C28 -167.5(7) . . . . ?
C25 N4 C26 C29 -49.9(10) . . . . ?
C25 N4 C26 C27 71.9(9) . . . . ?
C30 N5 C29 O6 -1.5(13) . . . . ?
C30 N5 C29 C26 -173.7(7) . . . . ?
N4 C26 C29 O6 146.7(8) . . . . ?
C28 C26 C29 O6 -95.2(9) . . . . ?
C27 C26 C29 O6 23.2(11) . . . . ?
N4 C26 C29 N5 -40.9(10) . . . . ?
C28 C26 C29 N5 77.2(9) . . . . ?
C27 C26 C29 N5 -164.5(7) . . . . ?
C29 N5 C30 C31 71.4(10) . . . . ?
C29 N5 C30 C32 -166.0(8) . . . . ?
C29 N5 C30 C33 -49.7(10) . . . . ?
C34 N6 C33 O7 4.3(13) . . . . ?
C34 N6 C33 C30 -169.4(7) . . . . ?
C31 C30 C33 O7 19.0(10) . . . . ?
N5 C30 C33 O7 140.8(7) . . . . ?
C32 C30 C33 O7 -103.3(9) . . . . ?
C31 C30 C33 N6 -167.2(7) . . . . ?
N5 C30 C33 N6 -45.4(9) . . . . ?
C32 C30 C33 N6 70.5(8) . . . . ?
C33 N6 C34 C40 -60.6(11) . . . . ?
C33 N6 C34 C39 60.1(12) . . . . ?
C33 N6 C34 C35 -179.8(8) . . . . ?
C40 C34 C35 C36 173.6(8) . . . . ?
N6 C34 C35 C36 -65.5(10) . . . . ?
C39 C34 C35 C36 55.7(11) . . . . ?
C34 C35 C36 C37 -54.4(11) . . . . ?
C35 C36 C37 C38 52.8(13) . . . . ?
C36 C37 C38 C39 -54.3(13) . . . . ?
C40 C34 C39 C38 -175.1(9) . . . . ?
N6 C34 C39 C38 62.2(11) . . . . ?
C35 C34 C39 C38 -56.9(11) . . . . ?
C37 C38 C39 C34 57.5(11) . . . . ?
N6 C34 C40 O8 149.5(10) . . . . ?
C39 C34 C40 O8 26.9(14) . . . . ?
C35 C34 C40 O8 -91.8(11) . . . . ?
N6 C34 C40 N7 -29.4(12) . . . . ?
C39 C34 C40 N7 -152.0(9) . . . . ?
C35 C34 C40 N7 89.3(11) . . . . ?
O8 C40 N7 C41 9.9(16) . . . . ?
C34 C40 N7 C41 -171.2(9) . . . . ?
C40 N7 C41 C43 171.5(10) . . . . ?
C40 N7 C41 C44 -69.2(13) . . . . ?
C40 N7 C41 C42 54.2(12) . . . . ?
C45 N8 C44 O9 -4.3(17) . . . . ?
C45 N8 C44 C41 179.5(10) . . . . ?
N7 C41 C44 O9 164.9(11) . . . . ?
C43 C41 C44 O9 -79.4(13) . . . . ?
C42 C41 C44 O9 43.6(15) . . . . ?
N7 C41 C44 N8 -19.2(13) . . . . ?
C43 C41 C44 N8 96.6(11) . . . . ?
C42 C41 C44 N8 -140.5(10) . . . . ?
C44 N8 C45 C48 -56.4(13) . . . . ?
C44 N8 C45 C46 68.2(14) . . . . ?
C44 N8 C45 C47 -173.3(10) . . . . ?
C49 N9 C48 O10 -1.3(14) . . . . ?
C49 N9 C48 C45 178.2(9) . . . . ?
N8 C45 C48 O10 162.6(8) . . . . ?
C46 C45 C48 O10 42.7(15) . . . . ?
C47 C45 C48 O10 -82.9(11) . . . . ?
N8 C45 C48 N9 -16.8(13) . . . . ?
C46 C45 C48 N9 -136.8(11) . . . . ?
C47 C45 C48 N9 97.7(12) . . . . ?
C48 N9 C49 C50 69.3(12) . . . . ?
C48 N9 C49 C52 -53.9(12) . . . . ?
C48 N9 C49 C51 -171.3(8) . . . . ?
C53 N10 C52 O11 -6.0(15) . . . . ?
C53 N10 C52 C49 178.1(9) . . . . ?
N9 C49 C52 O11 157.3(9) . . . . ?
C50 C49 C52 O11 32.8(14) . . . . ?
C51 C49 C52 O11 -86.9(11) . . . . ?
N9 C49 C52 N10 -26.8(12) . . . . ?
C50 C49 C52 N10 -151.4(9) . . . . ?
C51 C49 C52 N10 88.9(10) . . . . ?
C52 N10 C53 C55 -166.8(9) . . . . ?
C52 N10 C53 C56 -50.0(13) . . . . ?
C52 N10 C53 C54 71.2(12) . . . . ?
C57 N11 C56 O12 -2.2(14) . . . . ?
C57 N11 C56 C53 -179.5(8) . . . . ?
N10 C53 C56 O12 158.4(9) . . . . ?
C55 C53 C56 O12 -82.0(11) . . . . ?
C54 C53 C56 O12 35.7(13) . . . . ?
N10 C53 C56 N11 -24.3(12) . . . . ?
C55 C53 C56 N11 95.3(9) . . . . ?
C54 C53 C56 N11 -146.9(9) . . . . ?
C56 N11 C57 C58 -72.0(11) . . . . ?
N11 C57 C58 O13 172.7(8) . . . . ?
N11 C57 C58 N12 -10.0(13) . . . . ?
C64 C59 C60 C61 0.3(15) . . . . ?
C65 C59 C60 C61 178.6(9) . . . . ?
C59 C60 C61 C62 -2.5(17) . . . . ?
C60 C61 C62 C63 3.3(18) . . . . ?
C61 C62 C63 C64 -1.8(17) . . . . ?
C60 C59 C64 C63 1.0(14) . . . . ?
C65 C59 C64 C63 -177.1(9) . . . . ?
C62 C63 C64 C59 -0.3(16) . . . . ?
C66 O14 C65 C59 -74.2(9) . . . . ?
C64 C59 C65 O14 -9.5(13) . . . . ?
C60 C59 C65 O14 172.3(8) . . . . ?
C67 N13 C66 O15 -0.2(12) . . . . ?
C67 N13 C66 O14 -177.2(6) . . . . ?
C65 O14 C66 O15 -4.1(11) . . . . ?
C65 O14 C66 N13 173.0(6) . . . . ?
C66 N13 C67 C68 -87.3(8) . . . . ?
C66 N13 C67 C75 39.0(9) . . . . ?
N13 C67 C68 C69 -70.4(8) . . . . ?
C75 C67 C68 C69 162.4(6) . . . . ?
C67 C68 C69 C74 -64.2(10) . . . . ?
C67 C68 C69 C70 118.7(8) . . . . ?
C74 C69 C70 C71 1.0(13) . . . . ?
C68 C69 C70 C71 178.2(8) . . . . ?
C69 C70 C71 C72 0.3(15) . . . . ?
C70 C71 C72 C73 -1.7(15) . . . . ?
C71 C72 C73 C74 1.9(15) . . . . ?
C72 C73 C74 C69 -0.6(15) . . . . ?
C70 C69 C74 C73 -0.8(13) . . . . ?
C68 C69 C74 C73 -178.0(8) . . . . ?
C76 N14 C75 O16 -9.9(12) . . . . ?
C76 N14 C75 C67 167.9(7) . . . . ?
N13 C67 C75 O16 -125.7(8) . . . . ?
C68 C67 C75 O16 2.1(10) . . . . ?
N13 C67 C75 N14 56.5(8) . . . . ?
C68 C67 C75 N14 -175.8(6) . . . . ?
C75 N14 C76 C77 179.4(7) . . . . ?
C75 N14 C76 C79 60.9(10) . . . . ?
C75 N14 C76 C78 -61.8(9) . . . . ?
C80 N15 C79 O17 4.6(12) . . . . ?
C80 N15 C79 C76 -178.9(7) . . . . ?
N14 C76 C79 O17 -159.4(7) . . . . ?
C77 C76 C79 O17 83.6(9) . . . . ?
C78 C76 C79 O17 -37.1(10) . . . . ?
N14 C76 C79 N15 24.1(10) . . . . ?
C77 C76 C79 N15 -92.9(9) . . . . ?
C78 C76 C79 N15 146.4(7) . . . . ?
C79 N15 C80 C82 -74.0(9) . . . . ?
C79 N15 C80 C81 164.0(7) . . . . ?
C79 N15 C80 C83 50.2(9) . . . . ?
C84 N16 C83 O18 -1.3(12) . . . . ?
C84 N16 C83 C80 174.9(6) . . . . ?
N15 C80 C83 O18 -146.2(7) . . . . ?
C82 C80 C83 O18 -22.9(11) . . . . ?
C81 C80 C83 O18 98.6(9) . . . . ?
N15 C80 C83 N16 37.4(9) . . . . ?
C82 C80 C83 N16 160.7(7) . . . . ?
C81 C80 C83 N16 -77.8(9) . . . . ?
C83 N16 C84 C86 -68.3(9) . . . . ?
C83 N16 C84 C85 169.5(7) . . . . ?
C83 N16 C84 C87 54.0(9) . . . . ?
C88 N17 C87 O19 -3.0(12) . . . . ?
C88 N17 C87 C84 175.3(7) . . . . ?
C86 C84 C87 O19 -22.9(11) . . . . ?
N16 C84 C87 O19 -144.5(8) . . . . ?
C85 C84 C87 O19 100.5(9) . . . . ?
C86 C84 C87 N17 158.8(7) . . . . ?
N16 C84 C87 N17 37.2(10) . . . . ?
C85 C84 C87 N17 -77.8(9) . . . . ?
C87 N17 C88 C89 169.0(7) . . . . ?
C87 N17 C88 C91 52.2(10) . . . . ?
C87 N17 C88 C90 -70.3(10) . . . . ?
C92 N18 C91 O20 -7.7(14) . . . . ?
C92 N18 C91 C88 169.0(8) . . . . ?
N17 C88 C91 O20 -138.5(8) . . . . ?
C89 C88 C91 O20 103.4(9) . . . . ?
C90 C88 C91 O20 -16.9(11) . . . . ?
N17 C88 C91 N18 44.8(10) . . . . ?
C89 C88 C91 N18 -73.3(9) . . . . ?
C90 C88 C91 N18 166.4(7) . . . . ?
C91 N18 C92 C98 63.7(11) . . . . ?
C91 N18 C92 C93 -60.8(13) . . . . ?
C91 N18 C92 C97 -178.4(9) . . . . ?
N18 C92 C93 C94 -60.2(12) . . . . ?
C98 C92 C93 C94 177.1(9) . . . . ?
C97 C92 C93 C94 57.8(11) . . . . ?
C92 C93 C94 C95 -57.9(12) . . . . ?
C93 C94 C95 C96 53.5(14) . . . . ?
C94 C95 C96 C97 -52.7(14) . . . . ?
C95 C96 C97 C92 57.2(13) . . . . ?
N18 C92 C97 C96 62.9(11) . . . . ?
C98 C92 C97 C96 -179.0(9) . . . . ?
C93 C92 C97 C96 -57.6(11) . . . . ?
N18 C92 C98 N19 32.7(13) . . . . ?
C93 C92 C98 N19 156.9(10) . . . . ?
C97 C92 C98 N19 -84.8(12) . . . . ?
N18 C92 C98 O21 -150.6(9) . . . . ?
C93 C92 C98 O21 -26.3(14) . . . . ?
C97 C92 C98 O21 92.0(11) . . . . ?
O21 C98 N19 C99 2.2(17) . . . . ?
C92 C98 N19 C99 179.0(9) . . . . ?
C98 N19 C99 C101 -68.3(13) . . . . ?
C98 N19 C99 C102 55.6(15) . . . . ?
C98 N19 C99 C100 168.8(11) . . . . ?
C103 N20 C102 O22 -6.4(19) . . . . ?
C103 N20 C102 C99 173.4(9) . . . . ?
N19 C99 C102 O22 -152.3(11) . . . . ?
C101 C99 C102 O22 -27.5(15) . . . . ?
C100 C99 C102 O22 90.7(13) . . . . ?
N19 C99 C102 N20 27.9(14) . . . . ?
C101 C99 C102 N20 152.7(11) . . . . ?
C100 C99 C102 N20 -89.1(11) . . . . ?
C102 N20 C103 C105 -60.7(14) . . . . ?
C102 N20 C103 C104 174.8(10) . . . . ?
C102 N20 C103 C106 59.2(13) . . . . ?
C107 N21 C106 O23 7.3(16) . . . . ?
C107 N21 C106 C103 -175.7(8) . . . . ?
N20 C103 C106 O23 -161.4(9) . . . . ?
C105 C103 C106 O23 -37.1(15) . . . . ?
C104 C103 C106 O23 78.4(12) . . . . ?
N20 C103 C106 N21 21.4(12) . . . . ?
C105 C103 C106 N21 145.7(11) . . . . ?
C104 C103 C106 N21 -98.8(11) . . . . ?
C106 N21 C107 C108 171.4(10) . . . . ?
C106 N21 C107 C109 -70.0(12) . . . . ?
C106 N21 C107 C110 50.2(13) . . . . ?
C111 N22 C110 O24 2.7(15) . . . . ?
C111 N22 C110 C107 -178.4(9) . . . . ?
C108 C107 C110 O24 88.2(11) . . . . ?
N21 C107 C110 O24 -152.8(9) . . . . ?
C109 C107 C110 O24 -33.5(14) . . . . ?
C108 C107 C110 N22 -90.8(12) . . . . ?
N21 C107 C110 N22 28.3(13) . . . . ?
C109 C107 C110 N22 147.6(10) . . . . ?
C110 N22 C111 C113 -71.5(12) . . . . ?
C110 N22 C111 C114 52.9(13) . . . . ?
C110 N22 C111 C112 169.7(9) . . . . ?
C115 N23 C114 O25 8.3(16) . . . . ?
C115 N23 C114 C111 -178.4(9) . . . . ?
N22 C111 C114 O25 -161.3(10) . . . . ?
C113 C111 C114 O25 -37.0(14) . . . . ?
C112 C111 C114 O25 83.7(12) . . . . ?
N22 C111 C114 N23 25.1(14) . . . . ?
C113 C111 C114 N23 149.3(10) . . . . ?
C112 C111 C114 N23 -89.9(11) . . . . ?
C114 N23 C115 C116 64.9(12) . . . . ?
N23 C115 C116 O26 -161.3(8) . . . . ?
N23 C115 C116 N24 17.0(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12L O11 0.91 2.09 2.997(10) 175.0 .
N12 H12M O1S 0.92 2.14 2.965(11) 148.2 2_646
N14 H14N O13 0.87 2.06 2.922(9) 171.1 1_554
N20 H20N O20 0.87 2.30 3.087(11) 150.6 .
N20 H20N N19 0.87 2.24 2.724(13) 114.9 .
N1 H1N O25 0.88 1.99 2.864(9) 171.7 1_654
N2 H2N O26 0.89 2.05 2.895(9) 158.1 1_654
N2 H2N N1 0.89 2.44 2.853(9) 108.9 .
N3 H3N O2 0.88 2.30 3.080(8) 147.2 .
N4 H4N O3 0.88 2.08 2.934(9) 162.5 .
N4 H4N N3 0.88 2.34 2.786(9) 111.4 .
N5 H5N O4 0.88 2.11 2.947(9) 158.5 .
N5 H5N O5 0.88 2.67 3.099(9) 111.1 .
N6 H6N O5 0.88 2.37 3.078(9) 137.8 .
N7 H7N N6 0.91 2.19 2.700(11) 114.8 .
N7 H7N O6 0.91 2.24 3.044(11) 147.3 .
N8 H8N O7 0.87 2.29 3.063(10) 149.4 .
N10 H10N O9 0.86 2.20 3.060(11) 173.7 .
N11 H11N O10 0.89 2.08 2.963(10) 175.0 .
N13 H13N O12 0.88 2.00 2.855(9) 164.6 1_554
N15 H15N N14 0.86 2.33 2.778(9) 113.2 .
N15 H15N O15 0.86 2.33 2.972(8) 131.7 .
N16 H16N O16 0.87 2.21 3.000(9) 151.7 .
N16 H16N N15 0.87 2.18 2.735(9) 120.9 .
N17 H17N O17 0.87 2.19 3.012(8) 156.1 .
N17 H17N N16 0.87 2.36 2.813(9) 112.1 .
N18 H18N O18 0.86 2.47 3.067(9) 126.5 .
N19 H19N O19 0.87 2.19 3.058(11) 170.4 .
N21 H21N O21 0.88 2.33 3.184(13) 164.4 .
N22 H22N O22 0.89 2.33 3.053(11) 137.9 .
N23 H23N O23 0.89 2.08 2.950(11) 167.0 .
N24 H24L O24 0.90 2.13 2.964(10) 155.0 .
N24 H24M O2S 0.90 2.12 3.002(11) 170.0 1_455

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.069

# Attachment 's3434e C5C.cif'

data_e4
_database_code_depnum_ccdc_archive 'CCDC 859548'
#TrackingRef 's3434e C5C.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;

_publ_section_exptl_refinement   
;

The structure was solved by the direct methods
and there are two molecules in the asymmetric unit together with some water
molecules, some at partial occupancy.
All non-H atoms were refined anisotropically with restraints.
Most H atoms were included in calculated positions; those bonded
to the water molecules could not be located. There is some disorder of molecule
2.
The ORTEP plots are with 30% probability ellipsoids.

;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_references         
;
Bruker (2001). <i>SMART</i> (Version 5.625), <i>SADABS</i> (Version 2.03a) and
<i>SHELXTL</i> (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2002). <i>SAINT</i>. Version 6.36a. Bruker AXS Inc., Madison,
Wisconsin, USA.

M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini,
G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori
and R. Spagna
SIR2004: an improved tool for crystal structure determination
and refinement
J. Appl. Cryst. (2005). 38, 381-388

Sheldrick, G. M. (1997). SHELXS-97 and SHELXL-97.
University of G\"ottingen, Germany.

Sheldrick, G, M. (2005). CELL_NOW. University
of G\"ottingen, Germany.

Sheldrick, G, M. (2007). TWINABS. University
of G\"ottingen, Germany.

Spek, A.L. (2003) J.Appl.Cryst. 36, 2003, 7-13.

;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends      
;
ENTER TABLE LEGENDS
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H88.50 N12 O14.25'
_chemical_formula_weight         1169.90

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

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

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

_exptl_special_details           
;
?
;

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

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

_refine_special_details          
;
Refinement of 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^)+(0.1281P)^2^+18.5472P] 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       ?
_chemical_absolute_configuration syn
_refine_ls_number_reflns         18208
_refine_ls_number_parameters     1639
_refine_ls_number_restraints     2000
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.3294
_refine_ls_wR_factor_gt          0.3080
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2299(4) 1.2031(6) -0.01054(12) 0.0333(13) Uani 1 1 d U . .
O2 O 0.3030(4) 1.1126(6) 0.02833(12) 0.0327(13) Uani 1 1 d U . .
O3 O 0.1763(4) 0.8773(6) 0.07653(12) 0.0321(13) Uani 1 1 d U . .
O4 O 0.2401(4) 1.1202(7) 0.13139(13) 0.0433(16) Uani 1 1 d U . .
O5 O 0.4696(4) 0.9584(7) 0.14404(13) 0.0432(16) Uani 1 1 d U . .
O6 O 0.3465(4) 0.6703(9) 0.18113(14) 0.0505(17) Uani 1 1 d U . .
O7 O 0.3590(5) 0.9124(8) 0.24122(14) 0.056(2) Uani 1 1 d U . .
O8 O 0.5958(5) 0.7766(6) 0.26190(14) 0.0435(16) Uani 1 1 d U . .
O9 O 0.4643(5) 0.4824(9) 0.29474(15) 0.0586(19) Uani 1 1 d U . .
O10 O 0.4530(7) 0.7035(10) 0.35405(16) 0.077(2) Uani 1 1 d U . .
O11 O 0.6742(8) 0.5785(9) 0.38130(18) 0.086(3) Uani 1 1 d U . .
O12 O 0.5548(8) 0.2716(12) 0.4049(2) 0.096(3) Uani 1 1 d U . .
O13 O 0.5365(14) 0.6406(19) 0.4259(3) 0.165(5) Uani 1 1 d U . .
N1 N 0.1556(4) 1.0310(7) 0.00945(14) 0.0278(13) Uani 1 1 d U . .
H1N H 0.1077 1.0458 -0.0032 0.033 Uiso 1 1 calc R . .
N2 N 0.1278(5) 1.0941(7) 0.06320(15) 0.0292(13) Uani 1 1 d U . .
H2N H 0.1076 1.1493 0.0494 0.035 Uiso 1 1 calc R . .
N3 N 0.3097(5) 1.1127(7) 0.09123(16) 0.0328(14) Uani 1 1 d U . .
H3N H 0.3006 1.1174 0.0731 0.039 Uiso 1 1 calc R . .
N4 N 0.3475(5) 0.8571(8) 0.11750(15) 0.0349(14) Uani 1 1 d U . .
H4N H 0.3047 0.8673 0.1032 0.042 Uiso 1 1 calc R . .
N5 N 0.2853(6) 0.8826(12) 0.16878(17) 0.063(2) Uani 1 1 d U . .
H5N H 0.2653 0.9365 0.1548 0.076 Uiso 1 1 calc R . .
N6 N 0.4491(5) 0.9168(8) 0.20467(15) 0.0409(16) Uani 1 1 d U . .
H6N H 0.4497 0.9229 0.1866 0.049 Uiso 1 1 calc R . .
N7 N 0.4872(5) 0.6665(8) 0.23173(16) 0.0369(14) Uani 1 1 d U . .
H7N H 0.4529 0.6727 0.2157 0.044 Uiso 1 1 calc R . .
N8 N 0.4055(6) 0.6973(12) 0.28041(18) 0.065(2) Uani 1 1 d U . .
H8N H 0.3886 0.7484 0.2657 0.078 Uiso 1 1 calc R . .
N9 N 0.5578(7) 0.7321(9) 0.32141(19) 0.0579(18) Uani 1 1 d U . .
H9N H 0.5651 0.7519 0.3040 0.070 Uiso 1 1 calc R . .
N10 N 0.5950(7) 0.4697(10) 0.34583(19) 0.0571(19) Uani 1 1 d U . .
H10N H 0.5704 0.4783 0.3287 0.068 Uiso 1 1 calc R . .
N11 N 0.4642(4) 0.4487(6) 0.38580(11) 0.091(3) Uani 1 1 d U . .
H11N H 0.4492 0.4941 0.3703 0.110 Uiso 1 1 calc R . .
N12 N 0.4070(4) 0.5975(6) 0.45240(11) 0.131(4) Uani 1 1 d RU . .
H12A H 0.4219 0.6711 0.4628 0.158 Uiso 1 1 calc R . .
H12B H 0.3566 0.5452 0.4557 0.158 Uiso 1 1 calc RD . .
C1 C 0.3955(4) 1.2033(6) -0.02595(11) 0.0354(16) Uani 1 1 d RU . .
C2 C 0.4797(4) 1.1703(6) -0.01102(11) 0.0406(18) Uani 1 1 d RU . .
H2 H 0.4915 1.2042 0.0073 0.049 Uiso 1 1 calc R . .
C3 C 0.5491(6) 1.0863(10) -0.0226(2) 0.0418(18) Uani 1 1 d U . .
H3 H 0.6084 1.0645 -0.0122 0.050 Uiso 1 1 calc R . .
C4 C 0.5319(6) 1.0356(10) -0.0488(2) 0.0420(18) Uani 1 1 d U . .
H4A H 0.5796 0.9793 -0.0566 0.050 Uiso 1 1 calc R . .
C5 C 0.4468(6) 1.0652(10) -0.0639(2) 0.0411(18) Uani 1 1 d U . .
H5A H 0.4354 1.0277 -0.0819 0.049 Uiso 1 1 calc R . .
C6 C 0.3759(6) 1.1500(11) -0.05308(19) 0.0393(17) Uani 1 1 d U . .
H6 H 0.3166 1.1711 -0.0636 0.047 Uiso 1 1 calc R . .
C7 C 0.3185(6) 1.2861(10) -0.0134(2) 0.0358(17) Uani 1 1 d U . .
H7A H 0.3439 1.3201 0.0050 0.043 Uiso 1 1 calc R . .
H7B H 0.3019 1.3690 -0.0251 0.043 Uiso 1 1 calc R . .
C8 C 0.2364(5) 1.1152(9) 0.01101(18) 0.0292(15) Uani 1 1 d U . .
C9 C 0.1503(6) 0.9181(9) 0.02881(18) 0.0295(14) Uani 1 1 d U . .
H9 H 0.0856 0.8723 0.0244 0.035 Uiso 1 1 calc R . .
C10 C 0.2288(6) 0.8025(9) 0.02483(19) 0.0325(16) Uani 1 1 d U . .
H10A H 0.2942 0.8409 0.0303 0.039 Uiso 1 1 calc R . .
H10B H 0.2175 0.7222 0.0371 0.039 Uiso 1 1 calc R . .
C11 C 0.2263(6) 0.7532(9) -0.00371(19) 0.0325(15) Uani 1 1 d U . .
C12 C 0.1566(6) 0.6537(8) -0.01474(19) 0.0343(16) Uani 1 1 d U . .
H12 H 0.1079 0.6208 -0.0035 0.041 Uiso 1 1 calc R . .
C13 C 0.1582(6) 0.6043(9) -0.04117(19) 0.0355(16) Uani 1 1 d U . .
H13 H 0.1107 0.5383 -0.0480 0.043 Uiso 1 1 calc R . .
C14 C 0.2275(6) 0.6491(9) -0.0577(2) 0.0368(17) Uani 1 1 d U . .
H14 H 0.2282 0.6137 -0.0760 0.044 Uiso 1 1 calc R . .
C15 C 0.2969(6) 0.7461(9) -0.0480(2) 0.0379(17) Uani 1 1 d U . .
H15 H 0.3442 0.7785 -0.0598 0.046 Uiso 1 1 calc R . .
C16 C 0.2973(6) 0.7948(9) -0.02170(19) 0.0344(16) Uani 1 1 d U . .
H16 H 0.3467 0.8588 -0.0152 0.041 Uiso 1 1 calc R . .
C17 C 0.1521(5) 0.9616(8) 0.05767(18) 0.0248(14) Uani 1 1 d U . .
C18 C 0.1335(6) 1.1503(9) 0.09117(19) 0.0353(15) Uani 1 1 d U . .
C19 C 0.0528(7) 1.0858(12) 0.1072(2) 0.046(2) Uani 1 1 d U . .
H19A H -0.0103 1.1238 0.1002 0.069 Uiso 1 1 calc R . .
H19B H 0.0646 1.1085 0.1268 0.069 Uiso 1 1 calc R . .
H19C H 0.0528 0.9838 0.1048 0.069 Uiso 1 1 calc R . .
C20 C 0.1195(7) 1.3111(10) 0.0889(2) 0.046(2) Uani 1 1 d U . .
H20A H 0.0588 1.3315 0.0777 0.069 Uiso 1 1 calc R . .
H20B H 0.1744 1.3524 0.0801 0.069 Uiso 1 1 calc R . .
H20C H 0.1163 1.3511 0.1074 0.069 Uiso 1 1 calc R . .
C21 C 0.2324(6) 1.1275(8) 0.10638(19) 0.0320(15) Uani 1 1 d U . .
C22 C 0.4093(6) 1.0889(11) 0.1040(2) 0.0461(17) Uani 1 1 d U . .
C23 C 0.4699(7) 1.0528(13) 0.0804(2) 0.057(2) Uani 1 1 d U . .
H23A H 0.4539 0.9578 0.0739 0.086 Uiso 1 1 calc R . .
H23B H 0.5391 1.0574 0.0868 0.086 Uiso 1 1 calc R . .
H23C H 0.4562 1.1197 0.0653 0.086 Uiso 1 1 calc R . .
C24 C 0.4449(8) 1.2184(12) 0.1189(3) 0.067(3) Uani 1 1 d U . .
H24A H 0.5111 1.2027 0.1272 0.100 Uiso 1 1 calc R . .
H24B H 0.4018 1.2407 0.1334 0.100 Uiso 1 1 calc R . .
H24C H 0.4451 1.2966 0.1058 0.100 Uiso 1 1 calc R . .
C25 C 0.4116(6) 0.9616(10) 0.12341(19) 0.0385(16) Uani 1 1 d U . .
C26 C 0.3453(6) 0.7308(11) 0.13313(19) 0.0406(16) Uani 1 1 d U . .
C27 C 0.2578(7) 0.6411(11) 0.1206(2) 0.045(2) Uani 1 1 d U . .
H27A H 0.1966 0.6893 0.1235 0.067 Uiso 1 1 calc R . .
H27B H 0.2585 0.5493 0.1297 0.067 Uiso 1 1 calc R . .
H27C H 0.2635 0.6285 0.1008 0.067 Uiso 1 1 calc R . .
C28 C 0.4346(7) 0.6442(12) 0.1311(2) 0.050(3) Uani 1 1 d U . .
H28A H 0.4422 0.6217 0.1117 0.075 Uiso 1 1 calc R . .
H28B H 0.4287 0.5573 0.1416 0.075 Uiso 1 1 calc R . .
H28C H 0.4916 0.6968 0.1387 0.075 Uiso 1 1 calc R . .
C29 C 0.3231(6) 0.7610(13) 0.1630(2) 0.0459(18) Uani 1 1 d U . .
C30 C 0.2733(9) 0.9363(17) 0.1964(2) 0.077(2) Uani 1 1 d U . .
C31 C 0.2577(13) 1.0982(19) 0.1943(3) 0.123(4) Uani 1 1 d U . .
H31A H 0.2134 1.1196 0.1781 0.184 Uiso 1 1 calc R . .
H31B H 0.3205 1.1444 0.1925 0.184 Uiso 1 1 calc R . .
H31C H 0.2296 1.1321 0.2110 0.184 Uiso 1 1 calc R . .
C32 C 0.1922(9) 0.875(3) 0.2086(3) 0.125(4) Uani 1 1 d U . .
H32A H 0.2000 0.7731 0.2094 0.187 Uiso 1 1 calc R . .
H32B H 0.1320 0.8985 0.1975 0.187 Uiso 1 1 calc R . .
H32C H 0.1888 0.9120 0.2274 0.187 Uiso 1 1 calc R . .
C33 C 0.3629(8) 0.9199(14) 0.2154(2) 0.058(2) Uani 1 1 d U . .
C34 C 0.5405(7) 0.9044(9) 0.22045(18) 0.0354(14) Uani 1 1 d U . .
C35 C 0.6229(7) 0.8927(10) 0.20193(19) 0.0391(17) Uani 1 1 d U . .
H35A H 0.6040 0.8322 0.1859 0.047 Uiso 1 1 calc R . .
H35B H 0.6812 0.8522 0.2121 0.047 Uiso 1 1 calc R . .
C36 C 0.6435(8) 1.0419(11) 0.1925(2) 0.0508(19) Uani 1 1 d U . .
H36A H 0.6147 1.0577 0.1735 0.061 Uiso 1 1 calc R . .
H36B H 0.7146 1.0588 0.1929 0.061 Uiso 1 1 calc R . .
C37 C 0.5962(8) 1.1397(10) 0.2131(2) 0.051(2) Uani 1 1 d U . .
H37A H 0.6433 1.2111 0.2206 0.061 Uiso 1 1 calc R . .
H37B H 0.5386 1.1878 0.2040 0.061 Uiso 1 1 calc R . .
C38 C 0.5664(8) 1.0408(10) 0.2361(2) 0.0467(18) Uani 1 1 d U . .
H38A H 0.6210 1.0263 0.2503 0.056 Uiso 1 1 calc R . .
H38B H 0.5096 1.0782 0.2451 0.056 Uiso 1 1 calc R . .
C39 C 0.5442(7) 0.7750(9) 0.24015(19) 0.0348(15) Uani 1 1 d U . .
C40 C 0.4801(6) 0.5434(11) 0.2474(2) 0.0416(16) Uani 1 1 d U . .
C41 C 0.5736(7) 0.4622(11) 0.2497(2) 0.048(2) Uani 1 1 d U . .
H41A H 0.5920 0.4380 0.2312 0.072 Uiso 1 1 calc R . .
H41B H 0.5649 0.3761 0.2602 0.072 Uiso 1 1 calc R . .
H41C H 0.6250 0.5193 0.2592 0.072 Uiso 1 1 calc R . .
C42 C 0.3983(7) 0.4520(13) 0.2328(2) 0.053(2) Uani 1 1 d U . .
H42A H 0.4144 0.4311 0.2139 0.079 Uiso 1 1 calc R . .
H42B H 0.3364 0.5031 0.2322 0.079 Uiso 1 1 calc R . .
H42C H 0.3924 0.3643 0.2430 0.079 Uiso 1 1 calc R . .
C43 C 0.4470(7) 0.5717(13) 0.2767(2) 0.0501(18) Uani 1 1 d U . .
C44 C 0.3868(10) 0.7539(17) 0.3079(2) 0.076(2) Uani 1 1 d U . .
C45 C 0.3818(12) 0.9211(17) 0.3059(3) 0.094(4) Uani 1 1 d U . .
H45A H 0.3234 0.9489 0.2944 0.141 Uiso 1 1 calc R . .
H45B H 0.4398 0.9562 0.2977 0.141 Uiso 1 1 calc R . .
H45C H 0.3792 0.9606 0.3245 0.141 Uiso 1 1 calc R . .
C46 C 0.2972(10) 0.696(2) 0.3165(3) 0.098(4) Uani 1 1 d U . .
H46A H 0.2875 0.7278 0.3353 0.148 Uiso 1 1 calc R . .
H46B H 0.3004 0.5938 0.3161 0.148 Uiso 1 1 calc R . .
H46C H 0.2427 0.7285 0.3039 0.148 Uiso 1 1 calc R . .
C47 C 0.4662(10) 0.7202(15) 0.3295(2) 0.068(2) Uani 1 1 d U . .
C48 C 0.6441(10) 0.7141(13) 0.3398(2) 0.063(2) Uani 1 1 d U . .
C49 C 0.7349(9) 0.6965(12) 0.3243(2) 0.060(2) Uani 1 1 d U . .
H49A H 0.7281 0.6128 0.3126 0.090 Uiso 1 1 calc R . .
H49B H 0.7917 0.6861 0.3375 0.090 Uiso 1 1 calc R . .
H49C H 0.7433 0.7791 0.3127 0.090 Uiso 1 1 calc R . .
C50 C 0.6594(12) 0.8422(13) 0.3599(3) 0.080(3) Uani 1 1 d U . .
H50A H 0.6918 0.9182 0.3505 0.120 Uiso 1 1 calc R . .
H50B H 0.6999 0.8137 0.3764 0.120 Uiso 1 1 calc R . .
H50C H 0.5961 0.8749 0.3652 0.120 Uiso 1 1 calc R . .
C51 C 0.6381(9) 0.5796(12) 0.3576(2) 0.062(2) Uani 1 1 d U . .
C52 C 0.5853(9) 0.3355(12) 0.3592(2) 0.0611(19) Uani 1 1 d U . .
C53 C 0.6861(10) 0.2745(14) 0.3649(3) 0.073(3) Uani 1 1 d U . .
H53A H 0.7169 0.2641 0.3474 0.109 Uiso 1 1 calc R . .
H53B H 0.6813 0.1825 0.3736 0.109 Uiso 1 1 calc R . .
H53C H 0.7255 0.3372 0.3772 0.109 Uiso 1 1 calc R . .
C54 C 0.5195(10) 0.2386(14) 0.3405(3) 0.069(3) Uani 1 1 d U . .
H54A H 0.4569 0.2847 0.3358 0.103 Uiso 1 1 calc R . .
H54B H 0.5088 0.1505 0.3502 0.103 Uiso 1 1 calc R . .
H54C H 0.5511 0.2188 0.3235 0.103 Uiso 1 1 calc R . .
C55 C 0.5381(10) 0.3486(15) 0.3868(3) 0.072(2) Uani 1 1 d U . .
C56 C 0.4118(14) 0.479(2) 0.4096(3) 0.113(3) Uani 1 1 d U . .
H56A H 0.3937 0.3893 0.4179 0.136 Uiso 1 1 calc R . .
H56B H 0.3506 0.5275 0.4032 0.136 Uiso 1 1 calc R . .
C57 C 0.4610(17) 0.565(3) 0.4315(4) 0.125(4) Uani 1 1 d U . .
O14 O 0.1099(12) -0.0536(14) 0.4995(3) 0.132(3) Uani 1 1 d U B .
O15 O 0.0578(11) 0.0813(12) 0.4628(2) 0.118(3) Uani 1 1 d U B .
O16 O 0.2126(9) 0.2753(12) 0.4197(2) 0.103(3) Uani 1 1 d U . .
O17 O 0.1570(8) 0.0304(11) 0.36248(18) 0.085(3) Uani 1 1 d U . .
O18 O -0.0708(6) 0.1994(10) 0.34631(17) 0.075(2) Uani 1 1 d U . .
O19 O 0.0615(6) 0.4672(10) 0.30851(15) 0.070(2) Uani 1 1 d U . .
O20 O 0.0470(5) 0.2284(9) 0.25055(13) 0.061(2) Uani 1 1 d U . .
O21 O -0.1897(4) 0.3615(7) 0.22944(13) 0.0400(15) Uani 1 1 d U . .
O22 O -0.0608(5) 0.6544(8) 0.19641(14) 0.0525(17) Uani 1 1 d U . .
O23 O -0.0443(4) 0.4369(8) 0.13780(12) 0.0451(17) Uani 1 1 d U D .
O24 O -0.2621(4) 0.5460(5) 0.10899(11) 0.0243(11) Uani 1 1 d U . .
O25 O -0.1559(4) 0.8579(7) 0.08495(13) 0.0398(15) Uani 1 1 d U . .
O26 O -0.0165(4) 0.5592(6) 0.03671(11) 0.0280(12) Uani 1 1 d U . .
N13 N 0.2071(15) 0.1031(17) 0.4855(3) 0.126(3) Uani 1 1 d U B .
H13N H 0.2498 0.0628 0.4974 0.151 Uiso 1 1 calc RD . .
N14 N 0.2515(10) 0.0516(15) 0.4323(2) 0.097(3) Uani 1 1 d U . .
H14N H 0.2618 -0.0074 0.4462 0.117 Uiso 1 1 calc R . .
N15 N 0.0799(9) 0.0462(13) 0.4013(2) 0.088(2) Uani 1 1 d U . .
H15N H 0.0837 0.0391 0.4194 0.106 Uiso 1 1 calc R . .
N16 N 0.0530(8) 0.2941(12) 0.3737(2) 0.071(2) Uani 1 1 d U . .
H16N H 0.0906 0.2851 0.3890 0.085 Uiso 1 1 calc R . .
N17 N 0.1157(7) 0.2537(13) 0.32194(17) 0.071(2) Uani 1 1 d U . .
H17N H 0.1340 0.2013 0.3363 0.085 Uiso 1 1 calc R . .
N18 N -0.0443(7) 0.2227(10) 0.28663(17) 0.0536(18) Uani 1 1 d U . .
H18N H -0.0449 0.2177 0.3047 0.064 Uiso 1 1 calc R . .
N19 N -0.0837(5) 0.4696(8) 0.25961(15) 0.0366(14) Uani 1 1 d U D .
H19N H -0.0499 0.4631 0.2757 0.044 Uiso 1 1 calc R . .
N20 N -0.0009(6) 0.4500(11) 0.21115(16) 0.0515(17) Uani 1 1 d U . .
H20N H 0.0219 0.4085 0.2265 0.062 Uiso 1 1 calc R A 1
N21 N -0.1485(5) 0.4053(8) 0.17026(15) 0.0373(15) Uani 1 1 d U D .
H21N H -0.1558 0.3921 0.1879 0.045 Uiso 1 1 calc R . .
N22 N -0.1913(4) 0.6618(7) 0.14545(14) 0.0235(12) Uani 1 1 d U . .
H22N H -0.1663 0.6554 0.1626 0.028 Uiso 1 1 calc R . .
N23 N -0.0661(5) 0.6866(7) 0.10443(14) 0.0283(14) Uani 1 1 d U . .
H23N H -0.0537 0.6330 0.1190 0.034 Uiso 1 1 calc R . .
N24 N -0.1324(5) 0.5002(7) 0.06390(15) 0.0337(16) Uani 1 1 d U . .
H24D H -0.1600 0.4433 0.0514 0.040 Uiso 1 1 calc R . .
H24E H -0.1575 0.5102 0.0799 0.040 Uiso 1 1 calc R . .
C58 C 0.0275(12) -0.2363(19) 0.4740(4) 0.136(4) Uani 0.729(16) 1 d PGDU B 1
C59 C -0.0599(11) -0.273(2) 0.4597(4) 0.140(4) Uani 0.729(16) 1 d PGDU B 1
H59 H -0.1180 -0.2245 0.4629 0.168 Uiso 0.729(16) 1 calc PR B 1
C60 C -0.0623(13) -0.382(2) 0.4406(4) 0.142(4) Uani 0.729(16) 1 d PGU B 1
H60 H -0.1220 -0.4078 0.4308 0.171 Uiso 0.729(16) 1 calc PR B 1
C61 C 0.0227(16) -0.4541(19) 0.4359(4) 0.138(4) Uani 0.729(16) 1 d PGU B 1
H61 H 0.0211 -0.5285 0.4229 0.166 Uiso 0.729(16) 1 calc PR B 1
C62 C 0.1101(13) -0.4169(19) 0.4503(4) 0.135(4) Uani 0.729(16) 1 d PGU B 1
H62 H 0.1682 -0.4660 0.4470 0.162 Uiso 0.729(16) 1 calc PR B 1
C63 C 0.1125(11) -0.308(2) 0.4693(4) 0.135(4) Uani 0.729(16) 1 d PGDU B 1
H63 H 0.1723 -0.2827 0.4791 0.162 Uiso 0.729(16) 1 calc PR B 1
C58B C -0.017(2) -0.209(5) 0.4718(9) 0.139(4) Uani 0.271(16) 1 d PGDU B 2
C59B C -0.115(2) -0.194(5) 0.4631(9) 0.142(4) Uani 0.271(16) 1 d PGDU B 2
H59B H -0.1537 -0.1258 0.4716 0.171 Uiso 0.271(16) 1 calc PR B 2
C60B C -0.157(3) -0.278(5) 0.4420(9) 0.143(4) Uani 0.271(16) 1 d PGU B 2
H60B H -0.2238 -0.2675 0.4361 0.171 Uiso 0.271(16) 1 calc PR B 2
C61B C -0.101(4) -0.377(5) 0.4296(9) 0.142(5) Uani 0.271(16) 1 d PGU B 2
H61B H -0.1291 -0.4347 0.4153 0.170 Uiso 0.271(16) 1 calc PR B 2
C62B C -0.003(4) -0.392(5) 0.4383(9) 0.139(4) Uani 0.271(16) 1 d PGU B 2
H62B H 0.0358 -0.4601 0.4298 0.166 Uiso 0.271(16) 1 calc PR B 2
C63B C 0.039(3) -0.308(5) 0.4594(9) 0.137(4) Uani 0.271(16) 1 d PGDU B 2
H63B H 0.1060 -0.3184 0.4653 0.164 Uiso 0.271(16) 1 calc PR B 2
C64 C 0.0283(15) -0.119(2) 0.4953(4) 0.137(3) Uani 1 1 d DU . .
H64A H -0.0228 -0.0505 0.4892 0.164 Uiso 1 1 calc R B 1
H64B H 0.0107 -0.1595 0.5130 0.164 Uiso 1 1 calc R B 1
C65 C 0.125(2) 0.063(2) 0.4814(4) 0.120(3) Uani 1 1 d U . .
C66 C 0.2309(17) 0.228(2) 0.4686(3) 0.120(3) Uani 1 1 d U . .
H66 H 0.1791 0.3002 0.4701 0.144 Uiso 1 1 calc R B .
C67 C 0.3197(15) 0.2814(15) 0.4802(3) 0.140(3) Uani 1 1 d DU B .
H67A H 0.3408 0.3539 0.4673 0.168 Uiso 1 1 calc RD C 1
H67B H 0.3679 0.2044 0.4801 0.168 Uiso 1 1 calc R C 1
C68 C 0.329(2) 0.345(2) 0.5090(3) 0.137(4) Uani 0.413(13) 1 d PGDU B 1
C69 C 0.291(2) 0.279(2) 0.5313(4) 0.138(5) Uani 0.413(13) 1 d PGDU B 1
H69 H 0.2626 0.1884 0.5291 0.165 Uiso 0.413(13) 1 calc PRD B 1
C70 C 0.295(2) 0.344(3) 0.5569(3) 0.137(5) Uani 0.413(13) 1 d PGU B 1
H70 H 0.2692 0.2987 0.5722 0.164 Uiso 0.413(13) 1 calc PR B 1
C71 C 0.337(3) 0.476(3) 0.5603(4) 0.140(4) Uani 0.413(13) 1 d PGU B 1
H71 H 0.3394 0.5213 0.5778 0.168 Uiso 0.413(13) 1 calc PR B 1
C72 C 0.374(3) 0.543(3) 0.5380(5) 0.140(4) Uani 0.413(13) 1 d PGU B 1
H72 H 0.4028 0.6335 0.5403 0.168 Uiso 0.413(13) 1 calc PR B 1
C73 C 0.370(3) 0.478(2) 0.5124(5) 0.140(4) Uani 0.413(13) 1 d PGDU B 1
H73 H 0.3962 0.5233 0.4972 0.168 Uiso 0.413(13) 1 calc PR B 1
C68B C 0.3279(14) 0.391(2) 0.5033(4) 0.139(4) Uani 0.587(13) 1 d PGDU B 2
C69B C 0.4090(13) 0.387(2) 0.5222(4) 0.140(4) Uani 0.587(13) 1 d PGDU B 2
H69B H 0.4650 0.3352 0.5181 0.168 Uiso 0.587(13) 1 calc PR B 2
C70B C 0.4082(16) 0.460(3) 0.5470(4) 0.141(4) Uani 0.587(13) 1 d PGU B 2
H70B H 0.4636 0.4572 0.5599 0.169 Uiso 0.587(13) 1 calc PR B 2
C71B C 0.3263(19) 0.536(3) 0.5529(4) 0.141(4) Uani 0.587(13) 1 d PGU B 2
H71B H 0.3258 0.5853 0.5699 0.169 Uiso 0.587(13) 1 calc PR B 2
C72B C 0.2452(16) 0.539(2) 0.5341(4) 0.140(5) Uani 0.587(13) 1 d PGU B 2
H72B H 0.1893 0.5914 0.5381 0.167 Uiso 0.587(13) 1 calc PR B 2
C73B C 0.2460(13) 0.467(2) 0.5093(4) 0.137(4) Uani 0.587(13) 1 d PGDU B 2
H73B H 0.1906 0.4694 0.4964 0.165 Uiso 0.587(13) 1 calc PR B 2
C74 C 0.2337(15) 0.184(2) 0.4375(4) 0.113(3) Uani 1 1 d U B .
C75 C 0.2544(12) 0.0006(18) 0.4040(3) 0.091(3) Uani 1 1 d U . .
C76 C 0.2734(13) -0.1552(18) 0.4055(3) 0.109(4) Uani 1 1 d U . .
H76A H 0.3327 -0.1731 0.4175 0.163 Uiso 1 1 calc R . .
H76B H 0.2816 -0.1913 0.3870 0.163 Uiso 1 1 calc R . .
H76C H 0.2181 -0.2024 0.4131 0.163 Uiso 1 1 calc R . .
C77 C 0.3388(11) 0.062(2) 0.3901(3) 0.100(4) Uani 1 1 d U . .
H77A H 0.3302 0.1639 0.3883 0.149 Uiso 1 1 calc R . .
H77B H 0.3413 0.0205 0.3717 0.149 Uiso 1 1 calc R . .
H77C H 0.3996 0.0423 0.4012 0.149 Uiso 1 1 calc R . .
C78 C 0.1579(12) 0.0288(17) 0.3878(3) 0.085(3) Uani 1 1 d U . .
C79 C -0.0129(12) 0.0772(18) 0.3863(3) 0.091(2) Uani 1 1 d U . .
C80 C -0.0808(12) 0.117(2) 0.4088(3) 0.119(5) Uani 1 1 d U . .
H80A H -0.0874 0.0364 0.4211 0.179 Uiso 1 1 calc R . .
H80B H -0.1450 0.1419 0.4001 0.179 Uiso 1 1 calc R . .
H80C H -0.0534 0.1964 0.4194 0.179 Uiso 1 1 calc R . .
C81 C -0.0546(14) -0.0615(19) 0.3708(4) 0.122(5) Uani 1 1 d U . .
H81A H -0.0093 -0.0920 0.3574 0.183 Uiso 1 1 calc R . .
H81B H -0.1181 -0.0409 0.3612 0.183 Uiso 1 1 calc R . .
H81C H -0.0618 -0.1361 0.3844 0.183 Uiso 1 1 calc R . .
C82 C -0.0115(11) 0.1930(16) 0.3668(3) 0.076(2) Uani 1 1 d U . .
C83 C 0.0637(10) 0.4196(15) 0.3567(2) 0.070(2) Uani 1 1 d U . .
C84 C -0.0291(11) 0.5135(16) 0.3560(3) 0.086(4) Uani 1 1 d U . .
H84A H -0.0419 0.5396 0.3749 0.130 Uiso 1 1 calc R . .
H84B H -0.0849 0.4616 0.3475 0.130 Uiso 1 1 calc R . .
H84C H -0.0187 0.5984 0.3453 0.130 Uiso 1 1 calc R . .
C85 C 0.1534(12) 0.4949(15) 0.3683(3) 0.083(3) Uani 1 1 d U . .
H85A H 0.1561 0.5881 0.3598 0.124 Uiso 1 1 calc R . .
H85B H 0.2113 0.4412 0.3642 0.124 Uiso 1 1 calc R . .
H85C H 0.1515 0.5047 0.3883 0.124 Uiso 1 1 calc R . .
C86 C 0.0783(9) 0.3827(15) 0.3269(2) 0.064(2) Uani 1 1 d U . .
C87 C 0.1278(9) 0.1958(14) 0.2946(2) 0.084(2) Uani 1 1 d DU . .
C88 C 0.1405(14) 0.0380(18) 0.2983(3) 0.125(4) Uani 1 1 d DU . .
H88A H 0.1405 -0.0068 0.2802 0.187 Uiso 1 1 calc R . .
H88B H 0.0868 0.0005 0.3082 0.187 Uiso 1 1 calc R . .
H88C H 0.2024 0.0188 0.3089 0.187 Uiso 1 1 calc R . .
C89 C 0.2149(10) 0.265(2) 0.2840(3) 0.121(4) Uani 1 1 d DU . .
H89A H 0.2080 0.3668 0.2851 0.181 Uiso 1 1 calc R . .
H89B H 0.2200 0.2374 0.2647 0.181 Uiso 1 1 calc R . .
H89C H 0.2737 0.2353 0.2951 0.181 Uiso 1 1 calc R . .
C90 C 0.0399(9) 0.2208(14) 0.2752(2) 0.064(2) Uani 1 1 d U . .
C91 C -0.1374(8) 0.2332(11) 0.2695(2) 0.0472(16) Uani 1 1 d U . .
C92 C -0.2206(8) 0.2429(11) 0.2897(2) 0.0530(19) Uani 1 1 d U . .
H92A H -0.1996 0.2996 0.3061 0.064 Uiso 1 1 calc R . .
H92B H -0.2798 0.2857 0.2803 0.064 Uiso 1 1 calc R . .
C93 C -0.2397(10) 0.0930(11) 0.2977(2) 0.062(2) Uani 1 1 d U . .
H93A H -0.2129 0.0753 0.3168 0.074 Uiso 1 1 calc R . .
H93B H -0.3106 0.0746 0.2966 0.074 Uiso 1 1 calc R . .
C94 C -0.1912(11) -0.0006(12) 0.2780(2) 0.070(2) Uani 1 1 d U . .
H94A H -0.2369 -0.0737 0.2705 0.084 Uiso 1 1 calc R . .
H94B H -0.1335 -0.0468 0.2874 0.084 Uiso 1 1 calc R . .
C95 C -0.1612(9) 0.0963(11) 0.2549(2) 0.060(2) Uani 1 1 d U . .
H95A H -0.1036 0.0587 0.2463 0.072 Uiso 1 1 calc R . .
H95B H -0.2152 0.1082 0.2404 0.072 Uiso 1 1 calc R . .
C96 C -0.1373(7) 0.3618(10) 0.2509(2) 0.0383(16) Uani 1 1 d U . .
C97 C -0.0775(6) 0.6018(11) 0.24365(19) 0.0381(15) Uani 1 1 d U . .
C98 C -0.1746(7) 0.6752(9) 0.2413(2) 0.040(2) Uani 1 1 d U D .
H98A H -0.1991 0.6830 0.2597 0.060 Uiso 1 1 calc R . .
H98B H -0.2208 0.6212 0.2292 0.060 Uiso 1 1 calc R . .
H98C H -0.1670 0.7690 0.2336 0.060 Uiso 1 1 calc R . .
C99 C 0.0010(8) 0.6916(14) 0.2598(2) 0.060(3) Uani 1 1 d U D .
H99A H -0.0152 0.7011 0.2790 0.090 Uiso 1 1 calc R . .
H99B H 0.0034 0.7846 0.2513 0.090 Uiso 1 1 calc R . .
H99C H 0.0646 0.6460 0.2593 0.090 Uiso 1 1 calc R . .
C100 C -0.0454(6) 0.5696(12) 0.2148(2) 0.0441(18) Uani 1 1 d U D .
C101 C 0.0183(13) 0.369(2) 0.1841(4) 0.039(2) Uani 0.540(11) 1 d PU D 1
C102 C 0.0190(11) 0.2074(18) 0.1876(4) 0.035(3) Uani 0.540(11) 1 d PU D 1
H10X H -0.0424 0.1771 0.1947 0.052 Uiso 0.540(11) 1 calc PR D 1
H10Y H 0.0735 0.1801 0.2007 0.052 Uiso 0.540(11) 1 calc PR D 1
H10Z H 0.0265 0.1629 0.1697 0.052 Uiso 0.540(11) 1 calc PR D 1
C103 C 0.1096(11) 0.4297(17) 0.1755(3) 0.033(3) Uani 0.540(11) 1 d PU D 1
H10U H 0.1212 0.3955 0.1570 0.049 Uiso 0.540(11) 1 calc PR D 1
H10V H 0.1637 0.4016 0.1886 0.049 Uiso 0.540(11) 1 calc PR D 1
H10W H 0.1045 0.5321 0.1752 0.049 Uiso 0.540(11) 1 calc PR D 1
C11B C 0.0351(16) 0.461(3) 0.1840(4) 0.041(2) Uani 0.460(11) 1 d PU D 2
C12B C 0.0888(15) 0.309(2) 0.1858(4) 0.037(3) Uani 0.460(11) 1 d PU D 2
H12C H 0.1356 0.3061 0.2020 0.056 Uiso 0.460(11) 1 calc PR D 2
H12D H 0.1231 0.2936 0.1691 0.056 Uiso 0.460(11) 1 calc PR D 2
H12E H 0.0400 0.2350 0.1873 0.056 Uiso 0.460(11) 1 calc PR D 2
C13B C 0.1100(15) 0.558(2) 0.1746(5) 0.041(3) Uani 0.460(11) 1 d PU D 2
H13A H 0.0951 0.6540 0.1800 0.061 Uiso 0.460(11) 1 calc PR D 2
H13B H 0.1105 0.5525 0.1545 0.061 Uiso 0.460(11) 1 calc PR D 2
H13C H 0.1741 0.5309 0.1831 0.061 Uiso 0.460(11) 1 calc PR D 2
C104 C -0.0609(7) 0.4171(11) 0.16168(19) 0.0400(16) Uani 1 1 d U . .
C105 C -0.2352(6) 0.4141(9) 0.15023(18) 0.0333(15) Uani 1 1 d U . .
C106 C -0.3213(6) 0.4291(10) 0.16791(19) 0.0365(19) Uani 1 1 d U D .
H10D H -0.3259 0.3455 0.1795 0.055 Uiso 1 1 calc R . .
H10E H -0.3814 0.4393 0.1559 0.055 Uiso 1 1 calc R . .
H10F H -0.3121 0.5120 0.1797 0.055 Uiso 1 1 calc R . .
C107 C -0.2442(8) 0.2855(9) 0.1322(2) 0.045(2) Uani 1 1 d U D .
H10G H -0.1871 0.2783 0.1214 0.068 Uiso 1 1 calc R . .
H10H H -0.3032 0.2926 0.1196 0.068 Uiso 1 1 calc R . .
H10I H -0.2482 0.2019 0.1438 0.068 Uiso 1 1 calc R . .
C108 C -0.2312(5) 0.5471(8) 0.13317(17) 0.0216(13) Uani 1 1 d U D .
C109 C -0.1877(6) 0.7990(8) 0.13109(18) 0.0273(14) Uani 1 1 d U . .
C110 C -0.2885(6) 0.8592(9) 0.1254(2) 0.0338(19) Uani 1 1 d U . .
H11A H -0.3299 0.7910 0.1149 0.051 Uiso 1 1 calc R . .
H11B H -0.2848 0.9455 0.1145 0.051 Uiso 1 1 calc R . .
H11C H -0.3164 0.8802 0.1429 0.051 Uiso 1 1 calc R . .
C111 C -0.1269(7) 0.8988(9) 0.1501(2) 0.039(2) Uani 1 1 d U . .
H11D H -0.1547 0.9039 0.1680 0.059 Uiso 1 1 calc R . .
H11E H -0.1271 0.9924 0.1418 0.059 Uiso 1 1 calc R . .
H11F H -0.0598 0.8641 0.1526 0.059 Uiso 1 1 calc R . .
C112 C -0.1383(6) 0.7831(9) 0.10412(19) 0.0295(15) Uani 1 1 d U . .
C113 C -0.0089(6) 0.6717(10) 0.08055(17) 0.0339(17) Uani 1 1 d U . .
H11G H 0.0571 0.6382 0.0868 0.041 Uiso 1 1 calc R . .
H11H H -0.0020 0.7648 0.0719 0.041 Uiso 1 1 calc R . .
C114 C -0.0546(6) 0.5694(9) 0.05877(17) 0.0304(16) Uani 1 1 d U . .
O1S O 0.0744(6) 0.3180(7) 0.02111(17) 0.061(2) Uani 1 1 d . . .
O2S O 0.348(2) 0.850(3) 0.4723(5) 0.116(8) Uani 0.50 1 d PU . .
O3S O 0.686(2) 0.394(3) 0.4692(6) 0.144(8) Uani 0.50 1 d PU E 2
O4S O 0.587(4) 0.459(6) 0.4794(11) 0.137(9) Uani 0.25 1 d PU F 1
O5S O 0.269(4) 0.793(6) 0.4714(10) 0.116(10) Uani 0.25 1 d PU . .

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 0.009(2) 0.037(3) 0.055(3) 0.005(2) 0.006(2) 0.002(2)
O2 0.012(3) 0.025(3) 0.060(4) 0.000(3) -0.002(2) 0.001(2)
O3 0.028(3) 0.017(3) 0.050(3) -0.001(2) -0.002(3) -0.007(2)
O4 0.036(3) 0.046(4) 0.047(3) -0.023(3) -0.006(2) 0.020(3)
O5 0.024(3) 0.053(4) 0.051(4) -0.012(3) -0.003(2) 0.019(3)
O6 0.015(3) 0.087(5) 0.050(4) 0.014(3) 0.008(3) -0.004(3)
O7 0.041(4) 0.079(5) 0.046(3) -0.016(4) -0.005(3) 0.049(4)
O8 0.048(4) 0.024(3) 0.056(4) 0.002(3) -0.009(3) 0.018(3)
O9 0.038(4) 0.082(5) 0.055(4) 0.015(4) -0.002(3) -0.018(4)
O10 0.095(6) 0.087(6) 0.049(4) -0.002(4) 0.016(4) 0.048(5)
O11 0.131(8) 0.047(5) 0.075(5) 0.008(4) -0.030(5) -0.017(5)
O12 0.115(7) 0.098(7) 0.077(5) 0.028(5) 0.016(5) -0.005(5)
O13 0.189(12) 0.150(12) 0.157(11) -0.014(9) 0.023(8) -0.027(9)
N1 0.013(3) 0.025(3) 0.045(3) 0.003(3) 0.001(3) 0.002(2)
N2 0.021(3) 0.014(3) 0.052(3) -0.002(2) -0.002(2) -0.003(3)
N3 0.026(3) 0.016(3) 0.055(4) -0.008(3) -0.004(2) 0.001(3)
N4 0.024(3) 0.039(3) 0.041(3) -0.003(3) 0.001(3) 0.014(2)
N5 0.035(4) 0.109(5) 0.045(3) -0.014(4) -0.002(3) 0.046(4)
N6 0.045(3) 0.040(4) 0.037(3) -0.016(3) -0.008(2) 0.028(3)
N7 0.039(4) 0.029(3) 0.043(4) -0.007(3) 0.007(3) 0.016(2)
N8 0.040(4) 0.103(5) 0.054(4) 0.001(4) 0.011(3) 0.033(4)
N9 0.078(4) 0.038(4) 0.058(4) 0.007(3) 0.006(3) 0.024(4)
N10 0.076(5) 0.042(3) 0.052(4) 0.001(3) 0.001(4) 0.007(3)
N11 0.090(6) 0.100(7) 0.084(5) 0.000(5) 0.012(5) 0.009(5)
N12 0.180(8) 0.116(8) 0.099(6) -0.011(6) 0.015(6) 0.020(7)
C1 0.016(3) 0.039(4) 0.052(4) 0.006(3) 0.008(3) -0.006(3)
C2 0.027(3) 0.038(4) 0.056(4) -0.001(4) 0.000(3) -0.003(3)
C3 0.020(3) 0.035(4) 0.069(4) 0.003(4) -0.003(3) -0.004(3)
C4 0.017(3) 0.040(4) 0.071(4) -0.004(4) 0.015(3) -0.010(3)
C5 0.020(3) 0.045(5) 0.059(4) -0.008(4) 0.007(3) -0.018(3)
C6 0.014(3) 0.054(5) 0.051(4) 0.004(4) 0.008(3) -0.012(3)
C7 0.020(3) 0.035(4) 0.052(4) 0.001(3) 0.004(3) -0.009(3)
C8 0.013(3) 0.029(4) 0.047(4) -0.002(3) 0.005(3) 0.001(3)
C9 0.019(3) 0.020(3) 0.049(3) 0.001(2) -0.001(3) 0.002(3)
C10 0.028(4) 0.015(3) 0.055(4) 0.002(3) 0.004(3) -0.001(3)
C11 0.020(3) 0.019(3) 0.059(4) -0.003(3) 0.005(3) 0.000(3)
C12 0.035(4) 0.014(4) 0.055(4) 0.000(3) 0.012(3) -0.006(3)
C13 0.037(4) 0.014(4) 0.055(4) -0.002(3) 0.002(3) 0.004(3)
C14 0.035(4) 0.025(4) 0.051(4) 0.003(3) 0.004(3) 0.011(3)
C15 0.028(4) 0.029(4) 0.057(4) 0.004(3) 0.006(3) 0.009(3)
C16 0.022(4) 0.023(4) 0.059(4) 0.000(3) 0.007(3) 0.002(3)
C17 0.009(3) 0.016(3) 0.050(3) 0.003(2) 0.004(3) -0.001(3)
C18 0.025(3) 0.027(3) 0.053(4) -0.005(3) -0.001(3) 0.005(3)
C19 0.033(4) 0.052(5) 0.053(5) -0.016(5) 0.003(4) -0.003(4)
C20 0.036(5) 0.026(4) 0.075(7) -0.020(4) -0.004(4) 0.011(3)
C21 0.029(3) 0.016(4) 0.050(3) -0.015(3) -0.004(3) -0.001(3)
C22 0.026(3) 0.043(4) 0.066(4) -0.001(3) -0.011(3) -0.001(3)
C23 0.033(4) 0.059(6) 0.080(6) 0.025(5) 0.009(4) 0.008(5)
C24 0.036(5) 0.047(5) 0.113(8) -0.008(5) -0.029(5) -0.009(5)
C25 0.028(4) 0.042(3) 0.045(4) -0.009(3) -0.001(3) 0.013(3)
C26 0.028(3) 0.051(4) 0.045(3) 0.004(3) 0.010(3) 0.013(3)
C27 0.046(4) 0.039(5) 0.050(5) 0.001(4) 0.012(4) 0.008(4)
C28 0.040(4) 0.059(6) 0.054(6) 0.015(5) 0.020(4) 0.026(4)
C29 0.017(4) 0.080(5) 0.041(3) 0.000(3) 0.004(3) 0.013(4)
C30 0.052(4) 0.132(6) 0.047(4) -0.017(4) -0.002(3) 0.061(5)
C31 0.154(11) 0.150(7) 0.060(7) -0.029(6) -0.021(7) 0.138(7)
C32 0.042(5) 0.273(13) 0.060(7) -0.028(9) 0.009(5) 0.037(8)
C33 0.048(3) 0.080(5) 0.045(3) -0.012(4) -0.002(3) 0.046(4)
C34 0.042(3) 0.020(3) 0.043(4) -0.007(3) -0.006(3) 0.023(3)
C35 0.040(3) 0.031(3) 0.045(4) -0.001(3) -0.005(3) 0.016(4)
C36 0.063(5) 0.033(4) 0.056(4) 0.000(4) -0.005(4) 0.013(4)
C37 0.065(5) 0.027(3) 0.059(5) -0.002(3) -0.013(4) 0.012(4)
C38 0.063(5) 0.023(3) 0.052(4) -0.009(3) -0.010(3) 0.015(4)
C39 0.039(4) 0.020(3) 0.046(4) -0.005(3) 0.005(3) 0.024(3)
C40 0.028(4) 0.045(4) 0.051(4) 0.003(3) 0.004(3) 0.002(3)
C41 0.040(4) 0.037(5) 0.067(6) 0.010(5) 0.006(4) 0.010(4)
C42 0.045(5) 0.065(6) 0.048(5) 0.010(5) 0.004(4) -0.016(4)
C43 0.030(4) 0.072(5) 0.048(4) 0.003(3) 0.000(3) 0.000(4)
C44 0.072(4) 0.104(5) 0.053(4) 0.005(4) 0.018(4) 0.038(5)
C45 0.108(9) 0.100(6) 0.073(8) 0.003(5) 0.007(7) 0.067(6)
C46 0.074(5) 0.158(11) 0.067(7) -0.006(9) 0.028(5) 0.025(7)
C47 0.080(4) 0.073(6) 0.053(4) 0.002(4) 0.014(3) 0.040(5)
C48 0.084(4) 0.042(4) 0.063(5) 0.000(3) -0.002(3) 0.006(4)
C49 0.073(5) 0.032(6) 0.074(7) 0.002(5) -0.004(4) 0.004(5)
C50 0.129(10) 0.042(5) 0.067(7) -0.002(5) -0.001(6) 0.014(6)
C51 0.083(6) 0.041(4) 0.059(4) 0.005(3) -0.006(4) 0.006(4)
C52 0.073(5) 0.048(4) 0.061(4) 0.008(4) -0.003(4) 0.001(4)
C53 0.076(5) 0.064(7) 0.077(8) 0.019(6) -0.005(5) 0.011(5)
C54 0.078(7) 0.058(6) 0.070(6) 0.005(5) 0.005(5) -0.013(6)
C55 0.078(5) 0.072(6) 0.065(4) 0.007(4) 0.004(4) -0.009(4)
C56 0.124(8) 0.124(8) 0.092(6) -0.012(6) 0.016(5) 0.024(6)
C57 0.143(9) 0.126(9) 0.105(7) -0.017(6) 0.010(6) 0.017(7)
O14 0.184(7) 0.099(6) 0.112(6) 0.011(4) 0.011(5) 0.032(5)
O15 0.182(9) 0.072(7) 0.102(7) -0.002(5) 0.016(6) 0.038(7)
O16 0.131(8) 0.096(6) 0.080(5) -0.012(5) 0.000(6) 0.043(7)
O17 0.110(7) 0.078(6) 0.066(4) 0.003(5) -0.007(4) 0.029(5)
O18 0.074(5) 0.090(6) 0.062(5) 0.007(4) 0.014(3) 0.042(4)
O19 0.056(5) 0.108(6) 0.044(4) 0.013(4) 0.004(4) 0.022(5)
O20 0.060(4) 0.083(5) 0.038(3) -0.013(4) -0.001(3) 0.053(4)
O21 0.035(3) 0.033(3) 0.051(4) 0.005(3) -0.002(3) 0.017(3)
O22 0.036(4) 0.077(5) 0.044(3) 0.011(3) 0.000(3) -0.019(3)
O23 0.040(4) 0.061(4) 0.035(3) -0.002(3) 0.008(2) 0.035(3)
O24 0.017(3) 0.016(3) 0.040(3) 0.002(2) 0.003(2) 0.002(2)
O25 0.038(3) 0.030(3) 0.054(4) 0.010(3) 0.023(3) 0.003(3)
O26 0.021(3) 0.031(3) 0.032(3) 0.000(2) 0.006(2) 0.013(2)
N13 0.182(7) 0.103(6) 0.092(6) 0.002(5) 0.012(6) 0.036(6)
N14 0.116(6) 0.103(5) 0.069(4) 0.003(4) -0.007(4) 0.040(6)
N15 0.103(5) 0.085(6) 0.076(5) 0.014(5) 0.002(4) 0.039(5)
N16 0.087(5) 0.082(5) 0.046(4) 0.006(4) 0.015(4) 0.042(4)
N17 0.066(5) 0.109(5) 0.036(3) -0.009(4) -0.004(3) 0.050(5)
N18 0.068(3) 0.054(4) 0.037(4) -0.003(3) -0.002(3) 0.036(4)
N19 0.025(3) 0.043(3) 0.042(4) 0.002(3) 0.007(3) 0.015(3)
N20 0.034(4) 0.081(4) 0.040(3) -0.006(3) 0.004(3) 0.024(3)
N21 0.040(3) 0.033(4) 0.040(3) -0.003(3) 0.007(2) 0.028(3)
N22 0.013(3) 0.019(2) 0.040(3) 0.000(2) 0.007(2) 0.001(2)
N23 0.025(3) 0.028(3) 0.033(3) -0.004(3) 0.010(2) -0.001(2)
N24 0.039(4) 0.026(4) 0.037(4) -0.005(3) 0.010(3) -0.007(3)
C58 0.150(5) 0.131(5) 0.129(5) 0.005(4) 0.025(4) 0.009(4)
C59 0.149(5) 0.138(5) 0.136(5) 0.006(4) 0.024(4) 0.009(4)
C60 0.148(5) 0.141(6) 0.138(6) 0.003(4) 0.019(5) 0.004(4)
C61 0.148(6) 0.137(6) 0.131(6) 0.003(5) 0.025(5) 0.002(5)
C62 0.145(6) 0.133(6) 0.129(6) 0.003(4) 0.028(5) 0.004(5)
C63 0.147(6) 0.131(6) 0.130(6) 0.003(5) 0.024(5) 0.006(5)
C58B 0.151(6) 0.136(6) 0.132(6) 0.007(4) 0.021(4) 0.012(4)
C59B 0.150(6) 0.140(7) 0.139(7) 0.005(5) 0.024(5) 0.009(5)
C60B 0.148(6) 0.141(6) 0.140(6) 0.005(5) 0.022(5) 0.006(5)
C61B 0.147(6) 0.141(7) 0.139(7) 0.002(5) 0.018(5) 0.005(5)
C62B 0.145(6) 0.138(6) 0.134(6) 0.003(4) 0.021(5) 0.003(5)
C63B 0.146(5) 0.134(6) 0.132(5) 0.003(4) 0.021(4) 0.006(4)
C64 0.169(7) 0.125(6) 0.118(6) 0.013(4) 0.016(5) 0.024(5)
C65 0.179(8) 0.089(6) 0.095(7) 0.003(5) 0.021(6) 0.043(6)
C66 0.162(7) 0.109(6) 0.088(4) -0.003(4) 0.007(5) 0.033(5)
C67 0.164(6) 0.133(6) 0.120(5) -0.004(4) -0.005(5) 0.021(5)
C68 0.147(6) 0.137(5) 0.126(5) -0.007(4) 0.004(4) 0.004(4)
C69 0.143(7) 0.139(7) 0.130(6) -0.006(5) 0.008(6) 0.002(6)
C70 0.141(8) 0.139(7) 0.130(6) -0.006(6) 0.010(6) 0.002(6)
C71 0.146(6) 0.138(6) 0.135(5) -0.006(5) 0.009(5) 0.001(5)
C72 0.147(6) 0.136(6) 0.136(6) -0.007(4) 0.009(5) 0.001(5)
C73 0.148(6) 0.138(6) 0.134(5) -0.006(4) 0.006(5) 0.001(5)
C68B 0.148(5) 0.137(6) 0.130(5) -0.008(4) 0.005(4) 0.005(4)
C69B 0.148(6) 0.139(6) 0.132(5) -0.005(4) 0.003(4) 0.003(5)
C70B 0.147(6) 0.139(6) 0.134(6) -0.005(5) 0.005(5) 0.001(5)
C71B 0.148(6) 0.139(6) 0.136(6) -0.005(5) 0.008(4) 0.000(5)
C72B 0.146(6) 0.139(7) 0.134(7) -0.008(5) 0.010(5) 0.002(6)
C73B 0.144(6) 0.137(6) 0.131(6) -0.006(5) 0.011(5) 0.003(5)
C74 0.149(7) 0.103(6) 0.088(5) -0.002(4) 0.008(5) 0.042(6)
C75 0.101(5) 0.097(6) 0.073(5) -0.001(5) -0.011(4) 0.029(5)
C76 0.125(11) 0.100(6) 0.094(9) -0.008(6) -0.035(8) 0.043(7)
C77 0.092(6) 0.123(10) 0.083(8) -0.004(8) 0.001(6) 0.046(7)
C78 0.099(5) 0.085(6) 0.068(4) 0.003(5) -0.004(4) 0.029(5)
C79 0.098(5) 0.097(5) 0.079(5) 0.023(4) 0.008(4) 0.032(5)
C80 0.110(8) 0.163(12) 0.088(8) 0.060(7) 0.030(7) 0.054(10)
C81 0.131(11) 0.089(6) 0.139(11) 0.035(7) -0.038(9) 0.020(8)
C82 0.087(6) 0.083(5) 0.059(5) 0.009(4) 0.014(4) 0.039(4)
C83 0.091(5) 0.078(5) 0.041(4) 0.001(3) 0.009(4) 0.039(4)
C84 0.115(7) 0.088(9) 0.059(7) 0.010(6) 0.028(6) 0.058(7)
C85 0.125(7) 0.074(7) 0.047(6) -0.004(5) -0.009(6) 0.025(5)
C86 0.063(5) 0.092(5) 0.038(3) 0.000(3) 0.005(4) 0.031(5)
C87 0.076(4) 0.131(6) 0.042(4) -0.019(4) -0.011(3) 0.056(5)
C88 0.153(11) 0.143(7) 0.072(8) -0.031(6) -0.031(8) 0.117(8)
C89 0.063(5) 0.257(13) 0.042(6) -0.026(9) -0.003(5) 0.043(8)
C90 0.066(3) 0.087(6) 0.036(3) -0.016(4) -0.005(3) 0.046(5)
C91 0.059(3) 0.030(3) 0.051(4) 0.004(3) -0.002(3) 0.024(3)
C92 0.066(4) 0.032(4) 0.061(5) 0.009(3) 0.006(4) 0.012(4)
C93 0.092(6) 0.033(4) 0.059(5) 0.007(4) -0.006(4) 0.000(4)
C94 0.103(6) 0.033(4) 0.071(5) 0.007(4) -0.007(5) 0.012(4)
C95 0.087(6) 0.031(3) 0.059(5) 0.001(3) -0.008(4) 0.019(4)
C96 0.036(4) 0.031(3) 0.048(4) 0.002(3) 0.003(3) 0.024(3)
C97 0.027(3) 0.046(4) 0.042(3) 0.000(3) 0.005(3) 0.004(3)
C98 0.039(4) 0.018(4) 0.063(6) 0.005(4) 0.009(4) 0.008(3)
C99 0.048(5) 0.071(7) 0.061(6) -0.004(5) 0.001(5) -0.021(5)
C100 0.024(4) 0.069(5) 0.040(3) 0.003(3) 0.004(3) 0.010(3)
C101 0.035(3) 0.046(4) 0.036(4) 0.007(4) 0.006(3) 0.012(4)
C102 0.022(6) 0.043(4) 0.038(6) 0.012(4) 0.002(5) 0.010(4)
C103 0.033(4) 0.024(5) 0.042(6) 0.003(5) 0.005(4) 0.017(4)
C11B 0.039(4) 0.044(4) 0.040(4) 0.002(4) 0.003(3) 0.019(4)
C12B 0.034(6) 0.037(5) 0.041(6) -0.003(5) -0.001(5) 0.011(5)
C13B 0.047(6) 0.035(6) 0.040(7) -0.006(6) 0.003(5) 0.013(5)
C104 0.038(3) 0.043(4) 0.039(3) -0.004(3) 0.003(3) 0.031(3)
C105 0.040(3) 0.015(3) 0.045(4) 0.002(3) 0.004(3) 0.017(3)
C106 0.035(4) 0.024(4) 0.051(5) 0.007(4) 0.008(3) -0.004(4)
C107 0.077(7) 0.015(3) 0.043(5) 0.009(3) 0.000(4) 0.015(4)
C108 0.017(3) 0.014(2) 0.035(3) -0.004(2) 0.012(3) 0.010(2)
C109 0.023(3) 0.015(3) 0.046(3) -0.002(3) 0.013(3) -0.003(3)
C110 0.036(4) 0.009(4) 0.058(6) -0.001(4) 0.014(3) 0.006(3)
C111 0.047(5) 0.020(4) 0.053(5) -0.007(4) 0.016(4) -0.011(4)
C112 0.027(3) 0.018(4) 0.045(3) -0.001(3) 0.012(3) -0.005(3)
C113 0.023(4) 0.042(4) 0.038(4) -0.005(3) 0.012(3) -0.005(3)
C114 0.025(4) 0.034(4) 0.033(3) -0.004(3) 0.006(3) 0.008(3)
O1S 0.068(5) 0.023(4) 0.096(6) 0.009(4) 0.030(4) 0.022(3)
O2S 0.14(2) 0.117(19) 0.089(13) 0.006(13) -0.029(15) 0.015(16)
O3S 0.141(11) 0.134(12) 0.157(11) 0.025(9) 0.005(9) 0.009(9)
O4S 0.133(14) 0.129(15) 0.149(14) 0.045(13) 0.014(13) 0.006(13)
O5S 0.12(2) 0.13(2) 0.094(18) 0.018(19) -0.01(2) 0.029(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.339(10) . ?
O1 C7 1.470(10) . ?
O2 C8 1.197(10) . ?
O3 C17 1.245(10) . ?
O4 C21 1.213(10) . ?
O5 C25 1.233(10) . ?
O6 C29 1.259(12) . ?
O7 C33 1.264(12) . ?
O8 C39 1.228(11) . ?
O9 C43 1.232(13) . ?
O10 C47 1.230(13) . ?
O11 C51 1.219(13) . ?
O12 C55 1.157(15) . ?
O13 C57 1.31(3) . ?
N1 C8 1.370(10) . ?
N1 C9 1.435(11) . ?
N1 H1N 0.8800 . ?
N2 C17 1.340(10) . ?
N2 C18 1.457(11) . ?
N2 H2N 0.8800 . ?
N3 C21 1.346(11) . ?
N3 C22 1.480(11) . ?
N3 H3N 0.8800 . ?
N4 C25 1.348(12) . ?
N4 C26 1.425(13) . ?
N4 H4N 0.8800 . ?
N5 C29 1.311(15) . ?
N5 C30 1.458(14) . ?
N5 H5N 0.8800 . ?
N6 C33 1.332(13) . ?
N6 C34 1.429(11) . ?
N6 H6N 0.8800 . ?
N7 C39 1.344(12) . ?
N7 C40 1.406(13) . ?
N7 H7N 0.8800 . ?
N8 C43 1.345(15) . ?
N8 C44 1.482(15) . ?
N8 H8N 0.8800 . ?
N9 C47 1.355(16) . ?
N9 C48 1.441(15) . ?
N9 H9N 0.8800 . ?
N10 C51 1.313(15) . ?
N10 C52 1.446(15) . ?
N10 H10N 0.8800 . ?
N11 C55 1.394(15) . ?
N11 C56 1.439(17) . ?
N11 H11N 0.8800 . ?
N12 C57 1.34(2) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C1 C2 1.3572 . ?
C1 C6 1.419(11) . ?
C1 C7 1.490(10) . ?
C2 C3 1.398(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(13) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C17 1.460(12) . ?
C9 C10 1.568(11) . ?
C9 H9 1.0000 . ?
C10 C11 1.462(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.417(12) . ?
C11 C12 1.426(12) . ?
C12 C13 1.369(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C21 1.515(12) . ?
C18 C19 1.533(13) . ?
C18 C20 1.549(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C24 1.494(15) . ?
C22 C23 1.508(15) . ?
C22 C25 1.536(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C28 1.491(13) . ?
C26 C29 1.533(13) . ?
C26 C27 1.563(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C32 1.43(2) . ?
C30 C33 1.489(15) . ?
C30 C31 1.56(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.505(13) . ?
C34 C38 1.536(13) . ?
C34 C39 1.560(13) . ?
C35 C36 1.528(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.547(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.543(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.500(13) . ?
C40 C42 1.553(14) . ?
C40 C43 1.553(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C46 1.44(2) . ?
C44 C47 1.493(17) . ?
C44 C45 1.60(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C49 1.517(17) . ?
C48 C51 1.554(17) . ?
C48 C50 1.567(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C53 1.511(18) . ?
C52 C55 1.538(18) . ?
C52 C54 1.542(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.46(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O14 C64 1.29(2) . ?
O14 C65 1.44(2) . ?
O15 C65 1.25(2) . ?
O16 C74 1.243(19) . ?
O17 C78 1.230(15) . ?
O18 C82 1.239(15) . ?
O19 C86 1.214(14) . ?
O20 C90 1.213(12) . ?
O21 C96 1.224(11) . ?
O22 C100 1.211(12) . ?
O23 C104 1.214(11) . ?
O24 C108 1.218(9) . ?
O25 C112 1.183(10) . ?
O26 C114 1.232(9) . ?
N13 C65 1.20(3) . ?
N13 C66 1.50(3) . ?
N13 H13N 0.8800 . ?
N14 C74 1.32(2) . ?
N14 C75 1.461(18) . ?
N14 H14N 0.8800 . ?
N15 C78 1.310(18) . ?
N15 C79 1.450(18) . ?
N15 H15N 0.8800 . ?
N16 C82 1.337(19) . ?
N16 C83 1.468(17) . ?
N16 H16N 0.8800 . ?
N17 C86 1.363(16) . ?
N17 C87 1.457(14) . ?
N17 H17N 0.8800 . ?
N18 C90 1.323(15) . ?
N18 C91 1.478(13) . ?
N18 H18N 0.8800 . ?
N19 C96 1.316(13) . ?
N19 C97 1.486(12) . ?
N19 H19N 0.8800 . ?
N20 C100 1.313(14) . ?
N20 C11B 1.45(2) . ?
N20 C101 1.56(2) . ?
N20 H20N 0.8800 . ?
N21 C104 1.311(12) . ?
N21 C105 1.484(12) . ?
N21 H21N 0.8800 . ?
N22 C108 1.344(10) . ?
N22 C109 1.486(11) . ?
N22 H22N 0.8800 . ?
N23 C112 1.355(11) . ?
N23 C113 1.458(10) . ?
N23 H23N 0.8800 . ?
N24 C114 1.298(11) . ?
N24 H24D 0.8800 . ?
N24 H24E 0.8800 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 C64 1.521(12) . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C58B C59B 1.3900 . ?
C58B C63B 1.3900 . ?
C58B C64 1.522(13) . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B H63B 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.40(3) . ?
C66 C74 1.57(2) . ?
C66 H66 1.0000 . ?
C67 C68 1.528(12) . ?
C67 C68B 1.533(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C68B C69B 1.3900 . ?
C68B C73B 1.3900 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B H73B 0.9500 . ?
C75 C77 1.51(2) . ?
C75 C76 1.51(2) . ?
C75 C78 1.52(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 C82 1.46(2) . ?
C79 C80 1.54(2) . ?
C79 C81 1.61(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 C85 1.50(2) . ?
C83 C86 1.516(15) . ?
C83 C84 1.559(17) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C89 1.496(17) . ?
C87 C90 1.495(16) . ?
C87 C88 1.525(17) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C95 1.511(15) . ?
C91 C96 1.523(14) . ?
C91 C92 1.566(15) . ?
C92 C93 1.510(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.501(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.537(17) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C97 C98 1.506(12) . ?
C97 C100 1.533(13) . ?
C97 C99 1.546(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 C103 1.47(3) . ?
C101 C104 1.550(19) . ?
C101 C102 1.55(3) . ?
C102 H10X 0.9800 . ?
C102 H10Y 0.9800 . ?
C102 H10Z 0.9800 . ?
C103 H10U 0.9800 . ?
C103 H10V 0.9800 . ?
C103 H10W 0.9800 . ?
C11B C13B 1.48(3) . ?
C11B C12B 1.63(3) . ?
C11B C104 1.70(2) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C105 C107 1.507(13) . ?
C105 C108 1.519(12) . ?
C105 C106 1.524(12) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C109 C110 1.508(12) . ?
C109 C112 1.529(12) . ?
C109 C111 1.531(12) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C113 C114 1.539(12) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
O2S O5S 1.21(6) . ?

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

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.8(6) . . . . ?
C7 C1 C2 C3 176.7(8) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C7 C1 C6 C5 -176.2(7) . . . . ?
C8 O1 C7 C1 78.3(9) . . . . ?
C2 C1 C7 O1 -113.2(6) . . . . ?
C6 C1 C7 O1 61.8(9) . . . . ?
C7 O1 C8 O2 7.6(11) . . . . ?
C7 O1 C8 N1 -172.0(6) . . . . ?
C9 N1 C8 O2 -5.7(12) . . . . ?
C9 N1 C8 O1 173.8(7) . . . . ?
C8 N1 C9 C17 61.6(9) . . . . ?
C8 N1 C9 C10 -66.1(9) . . . . ?
N1 C9 C10 C11 -52.4(9) . . . . ?
C17 C9 C10 C11 177.9(7) . . . . ?
C9 C10 C11 C16 104.4(9) . . . . ?
C9 C10 C11 C12 -79.8(10) . . . . ?
C16 C11 C12 C13 -1.0(12) . . . . ?
C10 C11 C12 C13 -177.1(8) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C14 C15 C16 C11 -2.2(13) . . . . ?
C12 C11 C16 C15 2.0(12) . . . . ?
C10 C11 C16 C15 178.0(8) . . . . ?
C18 N2 C17 O3 3.8(11) . . . . ?
C18 N2 C17 C9 -175.8(7) . . . . ?
N1 C9 C17 O3 -158.9(7) . . . . ?
C10 C9 C17 O3 -30.6(10) . . . . ?
N1 C9 C17 N2 20.7(10) . . . . ?
C10 C9 C17 N2 149.0(7) . . . . ?
C17 N2 C18 C21 52.5(10) . . . . ?
C17 N2 C18 C19 -71.2(9) . . . . ?
C17 N2 C18 C20 169.2(7) . . . . ?
C22 N3 C21 O4 -1.0(13) . . . . ?
C22 N3 C21 C18 -179.6(8) . . . . ?
N2 C18 C21 O4 -153.4(8) . . . . ?
C19 C18 C21 O4 -30.3(11) . . . . ?
C20 C18 C21 O4 89.2(10) . . . . ?
N2 C18 C21 N3 25.2(11) . . . . ?
C19 C18 C21 N3 148.3(8) . . . . ?
C20 C18 C21 N3 -92.2(9) . . . . ?
C21 N3 C22 C24 -69.0(12) . . . . ?
C21 N3 C22 C23 170.2(8) . . . . ?
C21 N3 C22 C25 54.4(11) . . . . ?
C26 N4 C25 O5 -4.6(13) . . . . ?
C26 N4 C25 C22 177.0(8) . . . . ?
N3 C22 C25 O5 -148.4(8) . . . . ?
C24 C22 C25 O5 -26.1(12) . . . . ?
C23 C22 C25 O5 97.0(10) . . . . ?
N3 C22 C25 N4 30.0(11) . . . . ?
C24 C22 C25 N4 152.3(8) . . . . ?
C23 C22 C25 N4 -84.5(10) . . . . ?
C25 N4 C26 C28 -65.7(12) . . . . ?
C25 N4 C26 C29 62.1(10) . . . . ?
C25 N4 C26 C27 177.2(8) . . . . ?
C30 N5 C29 O6 6.2(17) . . . . ?
C30 N5 C29 C26 -170.3(11) . . . . ?
N4 C26 C29 O6 -159.3(8) . . . . ?
C28 C26 C29 O6 -31.8(13) . . . . ?
C27 C26 C29 O6 84.4(10) . . . . ?
N4 C26 C29 N5 17.4(12) . . . . ?
C28 C26 C29 N5 144.9(10) . . . . ?
C27 C26 C29 N5 -99.0(11) . . . . ?
C29 N5 C30 C32 -77.7(15) . . . . ?
C29 N5 C30 C33 47.2(19) . . . . ?
C29 N5 C30 C31 162.0(12) . . . . ?
C34 N6 C33 O7 0.4(17) . . . . ?
C34 N6 C33 C30 178.8(11) . . . . ?
C32 C30 C33 O7 -28.1(19) . . . . ?
N5 C30 C33 O7 -154.6(12) . . . . ?
C31 C30 C33 O7 88.4(16) . . . . ?
C32 C30 C33 N6 153.6(14) . . . . ?
N5 C30 C33 N6 27.1(19) . . . . ?
C31 C30 C33 N6 -89.9(13) . . . . ?
C33 N6 C34 C35 175.6(10) . . . . ?
C33 N6 C34 C38 -72.2(13) . . . . ?
C33 N6 C34 C39 53.8(12) . . . . ?
N6 C34 C35 C36 79.7(9) . . . . ?
C38 C34 C35 C36 -38.4(9) . . . . ?
C39 C34 C35 C36 -156.3(8) . . . . ?
C34 C35 C36 C37 18.0(10) . . . . ?
C35 C36 C37 C38 9.5(11) . . . . ?
N6 C34 C38 C37 -74.2(10) . . . . ?
C35 C34 C38 C37 43.9(9) . . . . ?
C39 C34 C38 C37 159.5(8) . . . . ?
C36 C37 C38 C34 -32.8(10) . . . . ?
C40 N7 C39 O8 0.9(13) . . . . ?
C40 N7 C39 C34 -178.3(7) . . . . ?
N6 C34 C39 O8 -150.9(8) . . . . ?
C35 C34 C39 O8 85.9(10) . . . . ?
C38 C34 C39 O8 -25.4(11) . . . . ?
N6 C34 C39 N7 28.3(10) . . . . ?
C35 C34 C39 N7 -94.9(9) . . . . ?
C38 C34 C39 N7 153.8(8) . . . . ?
C39 N7 C40 C41 -66.8(11) . . . . ?
C39 N7 C40 C42 172.9(8) . . . . ?
C39 N7 C40 C43 57.3(11) . . . . ?
C44 N8 C43 O9 8.7(17) . . . . ?
C44 N8 C43 C40 -167.8(10) . . . . ?
N7 C40 C43 O9 -159.5(9) . . . . ?
C41 C40 C43 O9 -33.9(12) . . . . ?
C42 C40 C43 O9 83.5(11) . . . . ?
N7 C40 C43 N8 17.2(12) . . . . ?
C41 C40 C43 N8 142.8(9) . . . . ?
C42 C40 C43 N8 -99.7(11) . . . . ?
C43 N8 C44 C46 -82.5(14) . . . . ?
C43 N8 C44 C47 38.0(18) . . . . ?
C43 N8 C44 C45 155.7(11) . . . . ?
C48 N9 C47 O10 5.7(19) . . . . ?
C48 N9 C47 C44 175.3(11) . . . . ?
C46 C44 C47 O10 -28(2) . . . . ?
N8 C44 C47 O10 -149.4(13) . . . . ?
C45 C44 C47 O10 91.6(17) . . . . ?
C46 C44 C47 N9 162.6(13) . . . . ?
N8 C44 C47 N9 41.4(18) . . . . ?
C45 C44 C47 N9 -77.6(14) . . . . ?
C47 N9 C48 C49 165.5(11) . . . . ?
C47 N9 C48 C51 47.5(15) . . . . ?
C47 N9 C48 C50 -72.9(15) . . . . ?
C52 N10 C51 O11 0(2) . . . . ?
C52 N10 C51 C48 178.4(11) . . . . ?
N9 C48 C51 O11 -145.0(12) . . . . ?
C49 C48 C51 O11 93.0(14) . . . . ?
C50 C48 C51 O11 -22.9(17) . . . . ?
N9 C48 C51 N10 36.2(15) . . . . ?
C49 C48 C51 N10 -85.7(13) . . . . ?
C50 C48 C51 N10 158.4(12) . . . . ?
C51 N10 C52 C53 -65.7(15) . . . . ?
C51 N10 C52 C55 53.8(16) . . . . ?
C51 N10 C52 C54 172.7(11) . . . . ?
C56 N11 C55 O12 10(2) . . . . ?
C56 N11 C55 C52 -178.7(12) . . . . ?
N10 C52 C55 O12 -150.8(13) . . . . ?
C53 C52 C55 O12 -31.6(18) . . . . ?
C54 C52 C55 O12 88.8(16) . . . . ?
N10 C52 C55 N11 37.9(14) . . . . ?
C53 C52 C55 N11 157.1(10) . . . . ?
C54 C52 C55 N11 -82.5(12) . . . . ?
C55 N11 C56 C57 76(2) . . . . ?
N11 C56 C57 O13 18(3) . . . . ?
N11 C56 C57 N12 176.2(15) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C64 C58 C59 C60 -179(2) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C64 C58 C63 C62 179(2) . . . . ?
C63B C58B C59B C60B 0.0 . . . . ?
C64 C58B C59B C60B -179(5) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C58B 0.0 . . . . ?
C59B C58B C63B C62B 0.0 . . . . ?
C64 C58B C63B C62B 179(5) . . . . ?
C65 O14 C64 C58 87(2) . . . . ?
C65 O14 C64 C58B 66(4) . . . . ?
C59 C58 C64 O14 -153.6(15) . . . . ?
C63 C58 C64 O14 28(3) . . . . ?
C59 C58 C64 C58B -10(6) . . . . ?
C63 C58 C64 C58B 171(7) . . . . ?
C59B C58B C64 O14 -138(3) . . . . ?
C63B C58B C64 O14 43(5) . . . . ?
C59B C58B C64 C58 173(9) . . . . ?
C63B C58B C64 C58 -6(5) . . . . ?
C66 N13 C65 O15 17(3) . . . . ?
C66 N13 C65 O14 -178.0(13) . . . . ?
C64 O14 C65 N13 -171.9(16) . . . . ?
C64 O14 C65 O15 -4(2) . . . . ?
C65 N13 C66 C67 166.2(17) . . . . ?
C65 N13 C66 C74 -70(2) . . . . ?
N13 C66 C67 C68 -66(2) . . . . ?
C74 C66 C67 C68 172.7(17) . . . . ?
N13 C66 C67 C68B -89(2) . . . . ?
C74 C66 C67 C68B 149.8(18) . . . . ?
C66 C67 C68 C69 47(3) . . . . ?
C68B C67 C68 C69 150(6) . . . . ?
C66 C67 C68 C73 -128.7(19) . . . . ?
C68B C67 C68 C73 -26(3) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C70 -176(3) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C67 C68 C73 C72 176(3) . . . . ?
C66 C67 C68B C69B 148.3(16) . . . . ?
C68 C67 C68B C69B 59(4) . . . . ?
C66 C67 C68B C73B -16(3) . . . . ?
C68 C67 C68B C73B -105(5) . . . . ?
C73B C68B C69B C70B 0.0 . . . . ?
C67 C68B C69B C70B -164(2) . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C73B 0.0 . . . . ?
C71B C72B C73B C68B 0.0 . . . . ?
C69B C68B C73B C72B 0.0 . . . . ?
C67 C68B C73B C72B 164(2) . . . . ?
C75 N14 C74 O16 4(3) . . . . ?
C75 N14 C74 C66 179.3(16) . . . . ?
C67 C66 C74 O16 -89(2) . . . . ?
N13 C66 C74 O16 151.2(19) . . . . ?
C67 C66 C74 N14 95(2) . . . . ?
N13 C66 C74 N14 -24(3) . . . . ?
C74 N14 C75 C77 66(2) . . . . ?
C74 N14 C75 C76 -178.3(18) . . . . ?
C74 N14 C75 C78 -59(2) . . . . ?
C79 N15 C78 O17 -4(3) . . . . ?
C79 N15 C78 C75 178.2(14) . . . . ?
N14 C75 C78 O17 159.3(14) . . . . ?
C77 C75 C78 O17 34(2) . . . . ?
C76 C75 C78 O17 -82.5(19) . . . . ?
N14 C75 C78 N15 -22(2) . . . . ?
C77 C75 C78 N15 -147.3(16) . . . . ?
C76 C75 C78 N15 95.7(18) . . . . ?
C78 N15 C79 C82 -51(2) . . . . ?
C78 N15 C79 C80 -170.0(16) . . . . ?
C78 N15 C79 C81 73.6(19) . . . . ?
C83 N16 C82 O18 -3.7(19) . . . . ?
C83 N16 C82 C79 -179.1(10) . . . . ?
N15 C79 C82 O18 153.4(13) . . . . ?
C80 C79 C82 O18 -89.5(17) . . . . ?
C81 C79 C82 O18 29.0(18) . . . . ?
N15 C79 C82 N16 -31.0(18) . . . . ?
C80 C79 C82 N16 86.0(16) . . . . ?
C81 C79 C82 N16 -155.5(13) . . . . ?
C82 N16 C83 C85 -170.3(11) . . . . ?
C82 N16 C83 C86 -52.6(15) . . . . ?
C82 N16 C83 C84 66.4(14) . . . . ?
C87 N17 C86 O19 -8(2) . . . . ?
C87 N17 C86 C83 175.0(12) . . . . ?
N16 C83 C86 O19 159.1(12) . . . . ?
C85 C83 C86 O19 -83.5(14) . . . . ?
C84 C83 C86 O19 37.3(18) . . . . ?
N16 C83 C86 N17 -24.1(17) . . . . ?
C85 C83 C86 N17 93.3(14) . . . . ?
C84 C83 C86 N17 -145.9(13) . . . . ?
C86 N17 C87 C89 76.4(15) . . . . ?
C86 N17 C87 C90 -44.4(18) . . . . ?
C86 N17 C87 C88 -162.4(14) . . . . ?
C91 N18 C90 O20 0.6(19) . . . . ?
C91 N18 C90 C87 -174.2(10) . . . . ?
N17 C87 C90 O20 153.0(12) . . . . ?
C89 C87 C90 O20 33.7(18) . . . . ?
C88 C87 C90 O20 -89.8(16) . . . . ?
N17 C87 C90 N18 -32.1(17) . . . . ?
C89 C87 C90 N18 -151.3(13) . . . . ?
C88 C87 C90 N18 85.1(14) . . . . ?
C90 N18 C91 C95 73.6(14) . . . . ?
C90 N18 C91 C96 -55.4(13) . . . . ?
C90 N18 C91 C92 -176.2(10) . . . . ?
N18 C91 C92 C93 -82.3(11) . . . . ?
C95 C91 C92 C93 34.0(11) . . . . ?
C96 C91 C92 C93 157.2(9) . . . . ?
C91 C92 C93 C94 -14.1(13) . . . . ?
C92 C93 C94 C95 -11.2(14) . . . . ?
N18 C91 C95 C94 73.0(12) . . . . ?
C96 C91 C95 C94 -160.8(9) . . . . ?
C92 C91 C95 C94 -40.7(11) . . . . ?
C93 C94 C95 C91 33.0(13) . . . . ?
C97 N19 C96 O21 -2.6(13) . . . . ?
C97 N19 C96 C91 -179.6(7) . . . . ?
N18 C91 C96 O21 154.6(8) . . . . ?
C95 C91 C96 O21 28.2(13) . . . . ?
C92 C91 C96 O21 -86.7(11) . . . . ?
N18 C91 C96 N19 -28.2(11) . . . . ?
C95 C91 C96 N19 -154.6(9) . . . . ?
C92 C91 C96 N19 90.5(11) . . . . ?
C96 N19 C97 C98 65.5(11) . . . . ?
C96 N19 C97 C100 -55.8(10) . . . . ?
C96 N19 C97 C99 -174.0(8) . . . . ?
C11B N20 C100 O22 9.3(16) . . . . ?
C101 N20 C100 O22 -17.4(18) . . . . ?
C11B N20 C100 C97 -170.1(12) . . . . ?
C101 N20 C100 C97 163.3(12) . . . . ?
N19 C97 C100 O22 160.1(8) . . . . ?
C98 C97 C100 O22 38.6(12) . . . . ?
C99 C97 C100 O22 -84.0(11) . . . . ?
N19 C97 C100 N20 -20.5(11) . . . . ?
C98 C97 C100 N20 -142.0(9) . . . . ?
C99 C97 C100 N20 95.4(11) . . . . ?
C100 N20 C101 C103 86.3(16) . . . . ?
C11B N20 C101 C103 36.9(17) . . . . ?
C100 N20 C101 C104 -24(2) . . . . ?
C11B N20 C101 C104 -74(2) . . . . ?
C100 N20 C101 C102 -147.8(13) . . . . ?
C11B N20 C101 C102 163(3) . . . . ?
C100 N20 C11B C13B 66(2) . . . . ?
C101 N20 C11B C13B -151(3) . . . . ?
C100 N20 C11B C12B 177.5(12) . . . . ?
C101 N20 C11B C12B -39.1(16) . . . . ?
C100 N20 C11B C104 -83.1(14) . . . . ?
C101 N20 C11B C104 60.4(19) . . . . ?
C105 N21 C104 O23 0.9(15) . . . . ?
C105 N21 C104 C101 -166.1(11) . . . . ?
C105 N21 C104 C11B 159.5(12) . . . . ?
C103 C101 C104 O23 31(2) . . . . ?
C102 C101 C104 O23 -94.4(16) . . . . ?
N20 C101 C104 O23 141.0(11) . . . . ?
C103 C101 C104 N21 -162.3(12) . . . . ?
C102 C101 C104 N21 72.8(15) . . . . ?
N20 C101 C104 N21 -51.8(16) . . . . ?
C103 C101 C104 C11B -48.6(18) . . . . ?
C102 C101 C104 C11B -174(3) . . . . ?
N20 C101 C104 C11B 62(2) . . . . ?
N20 C11B C104 O23 172.4(11) . . . . ?
C13B C11B C104 O23 20(2) . . . . ?
C12B C11B C104 O23 -91.2(14) . . . . ?
N20 C11B C104 N21 11.3(19) . . . . ?
C13B C11B C104 N21 -141.0(15) . . . . ?
C12B C11B C104 N21 107.8(13) . . . . ?
N20 C11B C104 C101 -71(2) . . . . ?
C13B C11B C104 C101 137(3) . . . . ?
C12B C11B C104 C101 25.9(16) . . . . ?
C104 N21 C105 C107 71.3(11) . . . . ?
C104 N21 C105 C108 -52.9(10) . . . . ?
C104 N21 C105 C106 -167.7(8) . . . . ?
C109 N22 C108 O24 4.3(11) . . . . ?
C109 N22 C108 C105 -177.2(6) . . . . ?
N21 C105 C108 O24 144.6(7) . . . . ?
C107 C105 C108 O24 20.6(10) . . . . ?
C106 C105 C108 O24 -101.9(8) . . . . ?
N21 C105 C108 N22 -34.0(9) . . . . ?
C107 C105 C108 N22 -158.0(8) . . . . ?
C106 C105 C108 N22 79.6(9) . . . . ?
C108 N22 C109 C110 67.3(9) . . . . ?
C108 N22 C109 C112 -55.0(9) . . . . ?
C108 N22 C109 C111 -173.3(6) . . . . ?
C113 N23 C112 O25 -1.0(12) . . . . ?
C113 N23 C112 C109 -174.8(7) . . . . ?
N22 C109 C112 O25 152.5(8) . . . . ?
C110 C109 C112 O25 29.6(11) . . . . ?
C111 C109 C112 O25 -89.9(10) . . . . ?
N22 C109 C112 N23 -33.7(9) . . . . ?
C110 C109 C112 N23 -156.6(7) . . . . ?
C111 C109 C112 N23 83.9(9) . . . . ?
C112 N23 C113 C114 -87.6(10) . . . . ?
N23 C113 C114 O26 173.6(7) . . . . ?
N23 C113 C114 N24 -4.8(12) . . . . ?

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

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