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


data_global
_journal_name_full               Chem.Commun.
#TrackingRef '- CC-3&4-rev.txt'

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Gong, Bing'
_publ_contact_author_email       bgong@buffalo.edu

_publ_section_title              
;
Le Aromatic Oligoamide Macrocycles with Drastically Changed Behavior
;
loop_
_publ_author_name
'Xiangxiang Wu'
'Guoxing Liang'
'Gang Ji'
'Hoong-Kun Fun'
'Lan He'
;
Bing Gong
;

# Attachment '3.cif'

data_3
#TrackingRef '- CC-3&4-rev.txt'

_database_code_depnum_ccdc_archive 'CCDC 852892'
#TrackingRef '3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H71 N3 O15'
_chemical_formula_sum            'C51 H71 N3 O15'
_chemical_formula_weight         966.11

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

_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.8349(5)
_cell_length_b                   14.3436(5)
_cell_length_c                   15.2208(4)
_cell_angle_alpha                75.917(2)
_cell_angle_beta                 86.728(2)
_cell_angle_gamma                66.006(2)
_cell_volume                     2673.52(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    271(2)
_cell_measurement_reflns_used    2340
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.92

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      271(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17070
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9373
_reflns_number_gt                4190
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL

_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.
Two of the terminal methyl ester groups are disordered over two positions
and was assumed to be a 1:1 type of disorder. There is some slight unresolved
disorder in most of the terminal alkyl chains. Some ISOR and DFIX restraints
were used to help the refimement.
;

_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^)+(0.1629P)^2^+0.4061P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9373
_refine_ls_number_parameters     700
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.3087
_refine_ls_wR_factor_gt          0.2362
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0959(3) 0.1248(3) 0.2558(3) 0.0639(10) Uani 1 1 d . . .
C2 C 0.1000(3) 0.1931(3) 0.3046(3) 0.0647(10) Uani 1 1 d . . .
C3 C 0.0453(3) 0.2052(3) 0.3834(3) 0.0612(10) Uani 1 1 d . . .
C4 C -0.0214(3) 0.1529(3) 0.4106(3) 0.0635(10) Uani 1 1 d . . .
H4A H -0.0597 0.1613 0.4625 0.076 Uiso 1 1 calc R . .
C5 C -0.0299(3) 0.0886(3) 0.3595(3) 0.0640(10) Uani 1 1 d . . .
C6 C 0.0307(3) 0.0724(3) 0.2842(3) 0.0660(11) Uani 1 1 d . . .
C7 C 0.1372(4) 0.4476(4) 0.6612(3) 0.0798(12) Uani 1 1 d . . .
C8 C 0.0838(4) 0.3861(3) 0.7029(3) 0.0736(12) Uani 1 1 d . B .
C9 C 0.0512(3) 0.3374(3) 0.6498(3) 0.0704(11) Uani 1 1 d . . .
H9A H 0.0135 0.2980 0.6770 0.085 Uiso 1 1 calc R . .
C10 C 0.0711(3) 0.3437(3) 0.5585(3) 0.0661(11) Uani 1 1 d . . .
C11 C 0.1294(3) 0.4021(3) 0.5203(3) 0.0680(11) Uani 1 1 d . . .
C12 C 0.1602(4) 0.4540(4) 0.5711(3) 0.0794(12) Uani 1 1 d . . .
H12A H 0.1973 0.4941 0.5440 0.095 Uiso 1 1 calc R . .
C13 C -0.3110(4) -0.1175(4) 0.3775(3) 0.0834(13) Uani 1 1 d . . .
H13A H -0.3183 -0.1449 0.3301 0.100 Uiso 1 1 calc R . .
C14 C -0.3604(4) -0.1361(4) 0.4564(4) 0.0852(13) Uani 1 1 d . . .
C15 C -0.3511(3) -0.0953(4) 0.5277(3) 0.0772(12) Uani 1 1 d . . .
C16 C -0.2900(3) -0.0361(3) 0.5152(3) 0.0712(11) Uani 1 1 d . . .
H16A H -0.2846 -0.0075 0.5624 0.085 Uiso 1 1 calc R . .
C17 C -0.2378(3) -0.0173(3) 0.4381(3) 0.0668(11) Uani 1 1 d . . .
C18 C -0.2507(3) -0.0593(3) 0.3662(3) 0.0731(11) Uani 1 1 d . . .
C19 C -0.1741(3) 0.0446(3) 0.4385(3) 0.0703(11) Uani 1 1 d . . .
C20 C 0.0268(3) 0.2868(3) 0.5131(3) 0.0709(11) Uani 1 1 d . . .
C21 C 0.1574(4) 0.1094(4) 0.1721(3) 0.0761(12) Uani 1 1 d . C .
C22 C 0.1115(5) 0.3364(4) 0.1980(3) 0.1044(17) Uani 1 1 d . . .
H22A H 0.1555 0.3746 0.1805 0.157 Uiso 1 1 calc R . .
H22B H 0.0433 0.3827 0.2128 0.157 Uiso 1 1 calc R . .
H22C H 0.1034 0.3088 0.1488 0.157 Uiso 1 1 calc R . .
C23 C 0.1042(5) -0.0987(4) 0.2591(4) 0.119(2) Uani 1 1 d . . .
H23A H 0.0924 -0.1404 0.2236 0.179 Uiso 1 1 calc R . .
H23B H 0.1042 -0.1304 0.3224 0.179 Uiso 1 1 calc R . .
H23C H 0.1713 -0.0949 0.2456 0.179 Uiso 1 1 calc R . .
C24 C 0.3279(5) 0.0575(5) 0.1044(4) 0.1092(18) Uani 1 1 d . C .
H24A H 0.2944 0.0314 0.0667 0.131 Uiso 1 1 calc R . .
C25 C 0.4324(6) -0.0266(7) 0.1318(5) 0.181(4) Uani 1 1 d . . .
H25A H 0.4248 -0.0893 0.1646 0.272 Uiso 1 1 calc R . .
H25B H 0.4693 -0.0061 0.1699 0.272 Uiso 1 1 calc R . .
H25C H 0.4719 -0.0398 0.0789 0.272 Uiso 1 1 calc R . .
C26 C 0.3271(6) 0.1542(7) 0.0478(5) 0.143(3) Uani 1 1 d D . .
C28 C 0.2175(4) 0.4630(4) 0.3924(3) 0.0856(13) Uani 1 1 d . . .
H28A H 0.2855 0.4316 0.4255 0.103 Uiso 1 1 calc R . .
H28B H 0.1827 0.5357 0.3960 0.103 Uiso 1 1 calc R . .
C29 C 0.2330(4) 0.4576(4) 0.2964(3) 0.0862(13) Uani 1 1 d . . .
H29A H 0.1643 0.4894 0.2644 0.103 Uiso 1 1 calc R . .
H29B H 0.2650 0.3843 0.2940 0.103 Uiso 1 1 calc R . .
C30 C 0.3021(5) 0.5118(5) 0.2472(4) 0.1072(17) Uani 1 1 d . . .
H30A H 0.3697 0.4833 0.2819 0.129 Uiso 1 1 calc R . .
C31 C 0.2518(7) 0.6288(6) 0.2354(6) 0.168(3) Uani 1 1 d . . .
H31A H 0.2994 0.6587 0.2059 0.252 Uiso 1 1 calc R . .
H31B H 0.2369 0.6447 0.2938 0.252 Uiso 1 1 calc R . .
H31C H 0.1871 0.6579 0.1992 0.252 Uiso 1 1 calc R . .
C32 C 0.3234(6) 0.4867(7) 0.1540(4) 0.160(3) Uani 1 1 d . . .
H32A H 0.3672 0.5199 0.1219 0.239 Uiso 1 1 calc R . .
H32B H 0.2574 0.5125 0.1201 0.239 Uiso 1 1 calc R . .
H32C H 0.3588 0.4120 0.1615 0.239 Uiso 1 1 calc R . .
C33 C 0.2170(5) 0.5658(5) 0.6717(4) 0.1058(17) Uani 1 1 d . . .
H33A H 0.1778 0.6155 0.6172 0.127 Uiso 1 1 calc R . .
H33B H 0.2875 0.5238 0.6556 0.127 Uiso 1 1 calc R . .
C34 C 0.2237(6) 0.6238(6) 0.7405(5) 0.144(2) Uani 1 1 d . . .
H34A H 0.2566 0.6714 0.7129 0.173 Uiso 1 1 calc R . .
H34B H 0.1523 0.6662 0.7543 0.173 Uiso 1 1 calc R . .
C35 C 0.2810(8) 0.5593(7) 0.8235(5) 0.168(3) Uani 1 1 d . . .
H35A H 0.2469 0.5118 0.8509 0.202 Uiso 1 1 calc R . .
C36 C 0.3936(11) 0.4925(14) 0.8075(11) 0.352(11) Uani 1 1 d . . .
H36A H 0.4293 0.4479 0.8642 0.528 Uiso 1 1 calc R . .
H36B H 0.4291 0.5370 0.7807 0.528 Uiso 1 1 calc R . .
H36C H 0.3942 0.4500 0.7674 0.528 Uiso 1 1 calc R . .
C37 C 0.2862(18) 0.6145(13) 0.8910(8) 0.407(13) Uani 1 1 d . . .
H37A H 0.2158 0.6563 0.9053 0.610 Uiso 1 1 calc R . .
H37B H 0.3224 0.6592 0.8671 0.610 Uiso 1 1 calc R . .
H37C H 0.3239 0.5641 0.9450 0.610 Uiso 1 1 calc R . .
C38 C -0.2252(4) -0.0683(4) 0.2096(3) 0.0969(15) Uani 1 1 d . . .
H38A H -0.3009 -0.0398 0.1967 0.116 Uiso 1 1 calc R . .
H38B H -0.1976 -0.1443 0.2211 0.116 Uiso 1 1 calc R . .
C39 C -0.1730(5) -0.0260(5) 0.1310(4) 0.1078(17) Uani 1 1 d . . .
H39A H -0.1792 -0.0539 0.0806 0.129 Uiso 1 1 calc R . .
H39B H -0.0981 -0.0526 0.1472 0.129 Uiso 1 1 calc R . .
C40 C -0.2149(6) 0.0910(5) 0.0992(4) 0.1176(19) Uani 1 1 d . . .
H40A H -0.2102 0.1185 0.1510 0.141 Uiso 1 1 calc R . .
C41 C -0.1472(7) 0.1236(7) 0.0258(5) 0.176(3) Uani 1 1 d . . .
H41A H -0.0746 0.0922 0.0480 0.264 Uiso 1 1 calc R . .
H41B H -0.1716 0.1988 0.0103 0.264 Uiso 1 1 calc R . .
H41C H -0.1528 0.1003 -0.0270 0.264 Uiso 1 1 calc R . .
C42 C -0.3303(7) 0.1413(6) 0.0650(5) 0.159(3) Uani 1 1 d . . .
H42A H -0.3726 0.1206 0.1114 0.238 Uiso 1 1 calc R . .
H42B H -0.3367 0.1185 0.0121 0.238 Uiso 1 1 calc R . .
H42C H -0.3544 0.2164 0.0498 0.238 Uiso 1 1 calc R . .
C43 C -0.4378(7) -0.2279(7) 0.3927(5) 0.180(4) Uani 1 1 d . . .
H43A H -0.3757 -0.2437 0.3565 0.217 Uiso 1 1 calc R . .
H43B H -0.4960 -0.1701 0.3552 0.217 Uiso 1 1 calc R . .
C48 C 0.0600(6) 0.3696(5) 0.8003(4) 0.0988(17) Uani 1 1 d . . .
C49 C -0.4017(4) -0.1034(5) 0.6163(4) 0.0931(16) Uani 1 1 d . . .
C50 C -0.4984(5) -0.1817(6) 0.7162(5) 0.153(3) Uani 1 1 d . . .
H50A H -0.5274 -0.2332 0.7213 0.230 Uiso 1 1 calc R . .
H50B H -0.5545 -0.1150 0.7175 0.230 Uiso 1 1 calc R . .
H50C H -0.4483 -0.2030 0.7660 0.230 Uiso 1 1 calc R . .
N1 N 0.0625(3) 0.2705(3) 0.4314(2) 0.0666(9) Uani 1 1 d . . .
N2 N -0.0991(3) 0.0374(3) 0.3772(3) 0.0721(10) Uani 1 1 d . . .
N3 N 0.2615(3) 0.0725(3) 0.1830(3) 0.0875(12) Uani 1 1 d . . .
O1 O 0.1135(3) 0.1276(3) 0.0987(2) 0.1138(12) Uani 1 1 d . . .
O4 O -0.4036(3) -0.0533(3) 0.6703(3) 0.1056(12) Uani 1 1 d . . .
O5 O -0.4459(3) -0.1725(3) 0.6320(3) 0.1214(13) Uani 1 1 d . . .
O6 O -0.4179(3) -0.1946(3) 0.4673(3) 0.1253(14) Uani 1 1 d . . .
O7 O -0.2036(3) -0.0383(3) 0.2877(2) 0.0868(9) Uani 1 1 d . . .
O8 O 0.1640(3) 0.4996(3) 0.7124(2) 0.1075(11) Uani 1 1 d . . .
O9 O 0.1534(2) 0.4070(2) 0.43127(18) 0.0771(8) Uani 1 1 d . . .
O10 O 0.0218(2) 0.0049(2) 0.2376(2) 0.0841(9) Uani 1 1 d . . .
O11 O 0.1601(2) 0.2515(2) 0.27569(19) 0.0790(8) Uani 1 1 d . . .
O12 O -0.1875(3) 0.0957(3) 0.4952(3) 0.1059(12) Uani 1 1 d . . .
O13 O -0.0392(3) 0.2576(3) 0.5511(2) 0.1094(12) Uani 1 1 d . . .
C45 C -0.5824(9) -0.2735(9) 0.4374(9) 0.223(6) Uani 1 1 d D . .
H45A H -0.6217 -0.1990 0.4082 0.267 Uiso 0.489(17) 1 calc PR A 1
H45B H -0.5901 -0.2363 0.4837 0.267 Uiso 0.511(17) 1 d PR A 2
C46 C -0.6412(8) -0.3480(8) 0.4670(8) 0.231(5) Uani 1 1 d D A .
H46A H -0.6065 -0.4003 0.5210 0.346 Uiso 1 1 calc R . .
H46B H -0.6400 -0.3817 0.4195 0.346 Uiso 1 1 calc R . .
H46C H -0.7133 -0.3076 0.4788 0.346 Uiso 1 1 calc R . .
C44 C -0.4664(8) -0.3301(10) 0.4194(9) 0.296(7) Uani 1 1 d D A .
H44A H -0.4571 -0.3639 0.3697 0.356 Uiso 1 1 calc R . .
H44B H -0.4260 -0.3810 0.4730 0.356 Uiso 1 1 calc R . .
C47A C -0.5472(16) -0.3089(19) 0.5400(10) 0.61(6) Uani 0.489(17) 1 d PD A 1
H47A H -0.4874 -0.3756 0.5517 0.909 Uiso 0.489(17) 1 calc PR A 1
H47B H -0.6046 -0.3154 0.5758 0.909 Uiso 0.489(17) 1 calc PR A 1
H47C H -0.5280 -0.2575 0.5557 0.909 Uiso 0.489(17) 1 calc PR A 1
C47B C -0.6425(13) -0.2093(15) 0.3540(11) 0.180(9) Uani 0.511(17) 1 d P A 2
H47D H -0.6156 -0.1575 0.3266 0.271 Uiso 0.511(17) 1 calc PR A 2
H47E H -0.7156 -0.1748 0.3666 0.271 Uiso 0.511(17) 1 calc PR A 2
H47F H -0.6364 -0.2529 0.3133 0.271 Uiso 0.511(17) 1 calc PR A 2
O2A O 0.088(2) 0.4019(17) 0.8502(13) 0.225(10) Uani 0.641(13) 1 d P B 1
O3A O 0.005(2) 0.313(2) 0.8306(16) 0.167(10) Uani 0.641(13) 1 d P B 1
C51A C 0.0032(9) 0.2888(9) 0.9244(6) 0.141(5) Uani 0.641(13) 1 d P B 1
H51A H -0.0369 0.2469 0.9436 0.211 Uiso 0.641(13) 1 calc PR B 1
H51B H -0.0288 0.3525 0.9448 0.211 Uiso 0.641(13) 1 calc PR B 1
H51C H 0.0744 0.2500 0.9497 0.211 Uiso 0.641(13) 1 calc PR B 1
O2B O 0.0753(17) 0.4180(14) 0.8524(14) 0.087(5) Uani 0.359(13) 1 d P B 2
O3B O 0.028(3) 0.305(2) 0.828(2) 0.091(6) Uani 0.359(13) 1 d P B 2
C52B C 0.0374(18) 0.3864(17) 0.9484(10) 0.152(10) Uani 0.359(13) 1 d P B 2
H52A H 0.0434 0.4296 0.9852 0.228 Uiso 0.359(13) 1 calc PR B 2
H52B H 0.0805 0.3139 0.9755 0.228 Uiso 0.359(13) 1 calc PR B 2
H52C H -0.0351 0.3960 0.9440 0.228 Uiso 0.359(13) 1 calc PR B 2
H1N1 H 0.117(4) 0.301(4) 0.410(3) 0.114(17) Uiso 1 1 d . . .
H1N2 H -0.086(4) -0.009(4) 0.341(3) 0.106(17) Uiso 1 1 d . . .
H1N3 H 0.288(4) 0.078(4) 0.233(4) 0.12(2) Uiso 1 1 d . . .
O14A O 0.334(2) 0.2260(18) 0.0704(16) 0.239(11) Uani 0.63(2) 1 d PD C 1
O15A O 0.3401(16) 0.1607(13) -0.0380(9) 0.212(9) Uani 0.63(2) 1 d P C 1
C27A C 0.3460(12) 0.2524(10) -0.1013(11) 0.198(10) Uani 0.63(2) 1 d P C 1
H27A H 0.3539 0.2411 -0.1614 0.298 Uiso 0.63(2) 1 calc PR C 1
H27B H 0.4058 0.2630 -0.0841 0.298 Uiso 0.63(2) 1 calc PR C 1
H27C H 0.2823 0.3133 -0.1001 0.298 Uiso 0.63(2) 1 calc PR C 1
O14B O 0.3077(18) 0.2313(10) 0.0809(13) 0.117(7) Uani 0.37(2) 1 d PD C 2
O15B O 0.3354(17) 0.140(3) -0.0372(9) 0.178(14) Uani 0.37(2) 1 d PD C 2
C27B C 0.327(4) 0.301(2) -0.015(2) 0.27(2) Uani 0.37(2) 1 d P C 2
H27D H 0.3150 0.3695 -0.0078 0.399 Uiso 0.37(2) 1 calc PR C 2
H27E H 0.2782 0.3077 -0.0609 0.399 Uiso 0.37(2) 1 calc PR C 2
H27F H 0.3981 0.2669 -0.0317 0.399 Uiso 0.37(2) 1 calc PR C 2

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
C1 0.068(2) 0.072(3) 0.058(2) -0.017(2) 0.0043(19) -0.033(2)
C2 0.066(2) 0.073(3) 0.059(2) -0.007(2) 0.0020(19) -0.038(2)
C3 0.063(2) 0.063(2) 0.060(2) -0.0111(19) -0.0024(19) -0.030(2)
C4 0.069(2) 0.065(2) 0.063(2) -0.016(2) 0.0038(19) -0.034(2)
C5 0.067(2) 0.065(3) 0.066(3) -0.014(2) 0.001(2) -0.033(2)
C6 0.074(3) 0.068(3) 0.062(2) -0.020(2) 0.003(2) -0.033(2)
C7 0.093(3) 0.084(3) 0.076(3) -0.021(2) -0.005(2) -0.047(3)
C8 0.087(3) 0.073(3) 0.060(3) -0.015(2) -0.002(2) -0.031(3)
C9 0.083(3) 0.067(3) 0.062(3) -0.008(2) 0.003(2) -0.034(2)
C10 0.073(3) 0.066(3) 0.062(3) -0.011(2) 0.002(2) -0.033(2)
C11 0.079(3) 0.071(3) 0.057(3) -0.009(2) 0.000(2) -0.036(2)
C12 0.091(3) 0.093(3) 0.072(3) -0.020(2) 0.003(2) -0.055(3)
C13 0.094(3) 0.083(3) 0.087(3) -0.016(3) -0.014(3) -0.050(3)
C14 0.089(3) 0.088(3) 0.091(4) -0.001(3) -0.015(3) -0.057(3)
C15 0.071(3) 0.080(3) 0.079(3) 0.001(2) -0.004(2) -0.039(2)
C16 0.063(2) 0.071(3) 0.080(3) -0.016(2) 0.001(2) -0.028(2)
C17 0.062(2) 0.067(3) 0.075(3) -0.012(2) -0.001(2) -0.031(2)
C18 0.072(3) 0.073(3) 0.078(3) -0.015(2) -0.007(2) -0.033(2)
C19 0.072(3) 0.067(3) 0.078(3) -0.018(2) 0.003(2) -0.034(2)
C20 0.080(3) 0.078(3) 0.066(3) -0.018(2) 0.009(2) -0.044(2)
C21 0.085(3) 0.086(3) 0.070(3) -0.020(2) 0.008(3) -0.047(3)
C22 0.142(5) 0.096(4) 0.084(3) -0.003(3) -0.001(3) -0.067(4)
C23 0.136(5) 0.076(4) 0.146(5) -0.041(3) 0.032(4) -0.039(4)
C24 0.111(4) 0.125(5) 0.100(4) -0.045(4) 0.048(3) -0.052(4)
C25 0.157(7) 0.190(7) 0.112(5) -0.028(5) 0.050(5) 0.003(6)
C26 0.100(5) 0.168(9) 0.114(7) 0.013(7) 0.041(5) -0.041(5)
C28 0.084(3) 0.103(4) 0.082(3) -0.016(3) 0.012(2) -0.055(3)
C29 0.090(3) 0.098(3) 0.079(3) -0.015(3) 0.016(2) -0.052(3)
C30 0.108(4) 0.136(5) 0.086(4) -0.010(3) 0.014(3) -0.070(4)
C31 0.217(8) 0.130(6) 0.176(7) -0.017(5) 0.024(6) -0.104(6)
C32 0.186(7) 0.216(8) 0.099(5) -0.024(5) 0.044(5) -0.117(6)
C33 0.130(4) 0.119(4) 0.099(4) -0.041(3) -0.002(3) -0.072(4)
C34 0.188(7) 0.142(6) 0.135(6) -0.040(5) -0.020(5) -0.091(5)
C35 0.222(10) 0.176(7) 0.134(6) -0.006(6) -0.070(6) -0.116(7)
C36 0.200(12) 0.39(2) 0.38(2) 0.025(17) -0.129(14) -0.087(14)
C37 0.81(4) 0.40(2) 0.159(10) -0.100(12) -0.077(16) -0.36(3)
C38 0.127(4) 0.101(4) 0.079(3) -0.029(3) -0.008(3) -0.057(3)
C39 0.135(5) 0.119(5) 0.088(4) -0.039(3) 0.005(3) -0.061(4)
C40 0.158(6) 0.112(5) 0.089(4) -0.016(3) 0.006(4) -0.066(5)
C41 0.215(8) 0.216(9) 0.109(5) -0.014(5) 0.030(5) -0.116(7)
C42 0.172(7) 0.133(6) 0.144(6) -0.005(5) -0.016(5) -0.048(5)
C43 0.264(9) 0.232(9) 0.144(6) 0.001(6) -0.044(6) -0.219(8)
C48 0.126(5) 0.092(4) 0.065(4) -0.016(3) -0.006(3) -0.031(4)
C49 0.069(3) 0.098(4) 0.101(4) 0.010(3) -0.006(3) -0.040(3)
C50 0.146(6) 0.160(6) 0.144(6) 0.004(5) 0.059(5) -0.082(5)
N1 0.074(2) 0.074(2) 0.064(2) -0.0197(17) 0.0098(17) -0.0412(19)
N2 0.081(2) 0.076(2) 0.077(2) -0.029(2) 0.016(2) -0.046(2)
N3 0.082(3) 0.113(3) 0.079(3) -0.038(2) 0.022(2) -0.045(2)
O1 0.121(3) 0.164(4) 0.067(2) -0.026(2) 0.003(2) -0.069(3)
O4 0.094(3) 0.140(3) 0.088(3) -0.016(2) 0.0129(19) -0.060(2)
O5 0.121(3) 0.123(3) 0.130(3) -0.011(2) 0.025(2) -0.073(3)
O6 0.152(3) 0.146(3) 0.119(3) -0.004(2) -0.009(2) -0.115(3)
O7 0.109(2) 0.107(2) 0.069(2) -0.0255(17) 0.0053(17) -0.066(2)
O8 0.142(3) 0.136(3) 0.085(2) -0.040(2) 0.004(2) -0.088(3)
O9 0.095(2) 0.095(2) 0.0636(18) -0.0193(15) 0.0122(15) -0.0625(18)
O10 0.103(2) 0.085(2) 0.083(2) -0.0331(17) 0.0131(17) -0.050(2)
O11 0.0872(19) 0.099(2) 0.0707(18) -0.0203(17) 0.0142(15) -0.0584(18)
O12 0.112(3) 0.130(3) 0.127(3) -0.073(3) 0.044(2) -0.081(2)
O13 0.141(3) 0.157(3) 0.097(2) -0.065(2) 0.050(2) -0.113(3)
C45 0.127(8) 0.336(17) 0.249(14) -0.169(13) 0.056(9) -0.088(10)
C46 0.215(9) 0.208(9) 0.323(14) -0.046(9) 0.096(9) -0.161(8)
C44 0.36(2) 0.323(18) 0.241(14) -0.024(12) -0.099(14) -0.188(17)
C47A 0.087(14) 0.51(6) 1.48(17) -0.74(10) 0.04(4) -0.09(2)
C47B 0.154(13) 0.25(2) 0.151(14) 0.023(13) -0.065(11) -0.126(14)
O2A 0.41(3) 0.28(2) 0.079(11) -0.038(11) -0.006(13) -0.24(2)
O3A 0.21(2) 0.25(2) 0.071(9) -0.026(9) 0.033(9) -0.145(15)
C51A 0.197(11) 0.172(10) 0.071(6) -0.010(6) 0.025(6) -0.105(9)
O2B 0.150(12) 0.082(8) 0.051(10) -0.030(7) 0.029(9) -0.064(9)
O3B 0.141(13) 0.102(12) 0.060(12) -0.030(9) 0.037(8) -0.078(10)
C52B 0.24(2) 0.19(2) 0.053(10) -0.015(10) 0.009(11) -0.118(18)
O14A 0.29(2) 0.32(2) 0.172(15) -0.100(15) 0.082(15) -0.177(18)
O15A 0.215(16) 0.143(9) 0.189(15) 0.038(9) 0.066(10) -0.036(9)
C27A 0.233(15) 0.150(12) 0.137(13) 0.029(9) 0.072(11) -0.047(10)
O14B 0.117(10) 0.074(9) 0.147(16) 0.003(9) 0.050(9) -0.049(8)
O15B 0.113(13) 0.36(4) 0.061(10) -0.098(16) 0.043(8) -0.076(17)
C27B 0.47(6) 0.18(3) 0.14(3) -0.03(2) -0.07(3) -0.11(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.383(5) . ?
C1 C2 1.385(5) . ?
C1 C21 1.503(6) . ?
C2 O11 1.390(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.397(5) . ?
C3 N1 1.416(5) . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(5) . ?
C5 N2 1.406(5) . ?
C6 O10 1.377(5) . ?
C7 O8 1.356(5) . ?
C7 C12 1.379(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.384(6) . ?
C8 C48 1.483(7) . ?
C9 C10 1.388(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.396(6) . ?
C10 C20 1.499(6) . ?
C11 O9 1.369(5) . ?
C11 C12 1.382(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(7) . ?
C13 C18 1.378(6) . ?
C13 H13A 0.9300 . ?
C14 O6 1.351(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.399(6) . ?
C15 C49 1.486(7) . ?
C16 C17 1.372(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.422(6) . ?
C17 C19 1.485(6) . ?
C18 O7 1.357(5) . ?
C19 O12 1.222(5) . ?
C19 N2 1.344(5) . ?
C20 O13 1.216(5) . ?
C20 N1 1.350(5) . ?
C21 O1 1.220(5) . ?
C21 N3 1.322(6) . ?
C22 O11 1.435(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O10 1.429(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.439(9) . ?
C24 C25 1.457(8) . ?
C24 N3 1.470(6) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O14A 1.1997(10) . ?
C26 O14B 1.2499(10) . ?
C26 O15A 1.293(16) . ?
C26 O15B 1.3502(10) . ?
C28 O9 1.438(5) . ?
C28 C29 1.480(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.501(9) . ?
C30 C32 1.531(8) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O8 1.433(6) . ?
C33 C34 1.514(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.424(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.462(12) . ?
C35 C36 1.503(16) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O7 1.443(5) . ?
C38 C39 1.492(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.494(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C42 1.522(9) . ?
C40 C41 1.525(9) . ?
C40 H40A 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O6 1.415(8) . ?
C43 C44 1.623(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C48 O2A 1.13(2) . ?
C48 O3B 1.17(3) . ?
C48 O2B 1.25(2) . ?
C48 O3A 1.32(3) . ?
C49 O4 1.208(6) . ?
C49 O5 1.333(6) . ?
C50 O5 1.441(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N1 H1N1 1.02(5) . ?
N2 H1N2 0.93(5) . ?
N3 H1N3 0.90(6) . ?
C45 C47B 1.442(16) . ?
C45 C44 1.5190(10) . ?
C45 C47A 1.5599(10) . ?
C45 C46 1.5609(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9603 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C47A H45B 1.1364 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
O3A C51A 1.39(2) . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
O2B C52B 1.55(3) . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
O15A C27A 1.46(2) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
O14B C27B 1.63(5) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.5(4) . . ?
C6 C1 C21 119.8(4) . . ?
C2 C1 C21 121.7(4) . . ?
C1 C2 O11 120.4(3) . . ?
C1 C2 C3 121.6(4) . . ?
O11 C2 C3 118.1(4) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 N1 116.4(4) . . ?
C4 C3 N1 124.3(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 N2 124.2(4) . . ?
C6 C5 N2 115.3(4) . . ?
O10 C6 C1 121.2(4) . . ?
O10 C6 C5 118.1(4) . . ?
C1 C6 C5 120.7(4) . . ?
O8 C7 C12 123.0(4) . . ?
O8 C7 C8 117.4(4) . . ?
C12 C7 C8 119.7(4) . . ?
C9 C8 C7 117.6(4) . . ?
C9 C8 C48 118.4(5) . . ?
C7 C8 C48 124.0(5) . . ?
C8 C9 C10 124.2(4) . . ?
C8 C9 H9A 117.9 . . ?
C10 C9 H9A 117.9 . . ?
C9 C10 C11 116.3(4) . . ?
C9 C10 C20 115.7(4) . . ?
C11 C10 C20 128.0(4) . . ?
O9 C11 C12 121.6(4) . . ?
O9 C11 C10 117.8(4) . . ?
C12 C11 C10 120.5(4) . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C14 C13 C18 122.0(5) . . ?
C14 C13 H13A 119.0 . . ?
C18 C13 H13A 119.0 . . ?
O6 C14 C13 121.6(5) . . ?
O6 C14 C15 118.5(5) . . ?
C13 C14 C15 120.0(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C49 127.8(5) . . ?
C16 C15 C49 114.8(5) . . ?
C17 C16 C15 124.4(4) . . ?
C17 C16 H16A 117.8 . . ?
C15 C16 H16A 117.8 . . ?
C16 C17 C18 116.3(4) . . ?
C16 C17 C19 116.7(4) . . ?
C18 C17 C19 127.1(4) . . ?
O7 C18 C13 122.6(4) . . ?
O7 C18 C17 117.5(4) . . ?
C13 C18 C17 119.9(4) . . ?
O12 C19 N2 122.6(4) . . ?
O12 C19 C17 120.4(4) . . ?
N2 C19 C17 117.0(4) . . ?
O13 C20 N1 123.0(4) . . ?
O13 C20 C10 118.9(4) . . ?
N1 C20 C10 118.1(4) . . ?
O1 C21 N3 122.1(5) . . ?
O1 C21 C1 121.7(4) . . ?
N3 C21 C1 116.2(4) . . ?
O11 C22 H22A 109.5 . . ?
O11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O10 C23 H23A 109.5 . . ?
O10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 115.6(6) . . ?
C26 C24 N3 113.3(5) . . ?
C25 C24 N3 110.9(5) . . ?
C26 C24 H24A 105.3 . . ?
C25 C24 H24A 105.3 . . ?
N3 C24 H24A 105.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O14A C26 O14B 17(2) . . ?
O14A C26 O15A 112.0(15) . . ?
O14B C26 O15A 121.6(14) . . ?
O14A C26 O15B 126(2) . . ?
O14B C26 O15B 135(2) . . ?
O15A C26 O15B 14(2) . . ?
O14A C26 C24 128.4(15) . . ?
O14B C26 C24 119.9(9) . . ?
O15A C26 C24 118.4(11) . . ?
O15B C26 C24 104.6(16) . . ?
O9 C28 C29 108.7(4) . . ?
O9 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O9 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C30 114.3(4) . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 112.9(5) . . ?
C31 C30 C32 109.4(5) . . ?
C29 C30 C32 108.1(5) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C32 C30 H30A 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 C34 107.5(5) . . ?
O8 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O8 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C35 C34 C33 115.7(6) . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 C37 116.1(10) . . ?
C34 C35 C36 111.3(10) . . ?
C37 C35 C36 106.3(11) . . ?
C34 C35 H35A 107.6 . . ?
C37 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 C39 108.1(4) . . ?
O7 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O7 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 C40 116.3(5) . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
C40 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C42 113.1(6) . . ?
C39 C40 C41 110.9(6) . . ?
C42 C40 C41 109.8(6) . . ?
C39 C40 H40A 107.6 . . ?
C42 C40 H40A 107.6 . . ?
C41 C40 H40A 107.6 . . ?
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 . . ?
O6 C43 C44 114.9(7) . . ?
O6 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
O6 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
O2A C48 O3B 119(2) . . ?
O2A C48 O2B 10(2) . . ?
O3B C48 O2B 120.1(17) . . ?
O2A C48 O3A 118.3(15) . . ?
O3B C48 O3A 12(3) . . ?
O2B C48 O3A 117.2(14) . . ?
O2A C48 C8 123.8(13) . . ?
O3B C48 C8 115.9(15) . . ?
O2B C48 C8 124.0(11) . . ?
O3A C48 C8 118.0(13) . . ?
O4 C49 O5 122.0(6) . . ?
O4 C49 C15 124.6(5) . . ?
O5 C49 C15 113.4(6) . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C20 N1 C3 127.6(4) . . ?
C20 N1 H1N1 112(3) . . ?
C3 N1 H1N1 120(3) . . ?
C19 N2 C5 129.9(4) . . ?
C19 N2 H1N2 119(3) . . ?
C5 N2 H1N2 111(3) . . ?
C21 N3 C24 120.0(5) . . ?
C21 N3 H1N3 118(4) . . ?
C24 N3 H1N3 119(4) . . ?
C49 O5 C50 115.8(5) . . ?
C14 O6 C43 119.5(5) . . ?
C18 O7 C38 119.3(4) . . ?
C7 O8 C33 119.3(4) . . ?
C11 O9 C28 118.3(3) . . ?
C6 O10 C23 114.7(4) . . ?
C2 O11 C22 112.2(3) . . ?
C47B C45 C44 110.7(11) . . ?
C47B C45 C47A 159.2(15) . . ?
C44 C45 C47A 86.8(13) . . ?
C47B C45 C46 99.0(10) . . ?
C44 C45 C46 113.8(10) . . ?
C47A C45 C46 83.3(10) . . ?
C47B C45 H45A 41.0 . . ?
C44 C45 H45A 120.6 . . ?
C47A C45 H45A 120.6 . . ?
C46 C45 H45A 120.6 . . ?
C47B C45 H45B 114.2 . . ?
C44 C45 H45B 111.0 . . ?
C47A C45 H45B 46.5 . . ?
C46 C45 H45B 107.7 . . ?
H45A C45 H45B 74.1 . . ?
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 C44 C43 97.5(8) . . ?
C45 C44 H44A 112.3 . . ?
C43 C44 H44A 112.3 . . ?
C45 C44 H44B 112.3 . . ?
C43 C44 H44B 112.3 . . ?
H44A C44 H44B 109.9 . . ?
C45 C47A H45B 37.8 . . ?
C45 C47A H47A 109.5 . . ?
H45B C47A H47A 142.1 . . ?
C45 C47A H47B 109.5 . . ?
H45B C47A H47B 102.1 . . ?
H47A C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H45B C47A H47C 78.0 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C48 O3A C51A 112(2) . . ?
O3A C51A H51A 109.5 . . ?
O3A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
O3A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C48 O2B C52B 111.1(16) . . ?
O2B C52B H52A 109.5 . . ?
O2B C52B H52B 109.5 . . ?
H52A C52B H52B 109.5 . . ?
O2B C52B H52C 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C26 O15A C27A 123.4(16) . . ?
O15A C27A H27A 109.5 . . ?
O15A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O15A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26 O14B C27B 92.0(16) . . ?
O14B C27B H27D 109.5 . . ?
O14B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O14B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O11 -176.6(3) . . . . ?
C21 C1 C2 O11 1.4(6) . . . . ?
C6 C1 C2 C3 3.7(6) . . . . ?
C21 C1 C2 C3 -178.3(4) . . . . ?
C1 C2 C3 C4 -4.6(6) . . . . ?
O11 C2 C3 C4 175.7(3) . . . . ?
C1 C2 C3 N1 174.9(3) . . . . ?
O11 C2 C3 N1 -4.8(5) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
N1 C3 C4 C5 -178.3(3) . . . . ?
C3 C4 C5 C6 2.8(6) . . . . ?
C3 C4 C5 N2 -176.0(4) . . . . ?
C2 C1 C6 O10 178.9(4) . . . . ?
C21 C1 C6 O10 0.8(6) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
C21 C1 C6 C5 -177.5(4) . . . . ?
C4 C5 C6 O10 177.8(3) . . . . ?
N2 C5 C6 O10 -3.2(5) . . . . ?
C4 C5 C6 C1 -3.8(6) . . . . ?
N2 C5 C6 C1 175.2(4) . . . . ?
O8 C7 C8 C9 176.5(4) . . . . ?
C12 C7 C8 C9 -3.1(7) . . . . ?
O8 C7 C8 C48 -3.5(7) . . . . ?
C12 C7 C8 C48 176.8(4) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C48 C8 C9 C10 -178.0(4) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C8 C9 C10 C20 -178.9(4) . . . . ?
C9 C10 C11 O9 177.9(3) . . . . ?
C20 C10 C11 O9 -2.2(6) . . . . ?
C9 C10 C11 C12 -2.9(6) . . . . ?
C20 C10 C11 C12 177.0(4) . . . . ?
O8 C7 C12 C11 -178.3(4) . . . . ?
C8 C7 C12 C11 1.3(7) . . . . ?
O9 C11 C12 C7 -179.0(4) . . . . ?
C10 C11 C12 C7 1.8(7) . . . . ?
C18 C13 C14 O6 -179.0(4) . . . . ?
C18 C13 C14 C15 0.5(7) . . . . ?
O6 C14 C15 C16 179.2(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
O6 C14 C15 C49 -3.2(7) . . . . ?
C13 C14 C15 C49 177.4(4) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C49 C15 C16 C17 -179.0(4) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C15 C16 C17 C19 -178.1(4) . . . . ?
C14 C13 C18 O7 -178.4(4) . . . . ?
C14 C13 C18 C17 0.5(7) . . . . ?
C16 C17 C18 O7 177.3(3) . . . . ?
C19 C17 C18 O7 -2.6(6) . . . . ?
C16 C17 C18 C13 -1.6(6) . . . . ?
C19 C17 C18 C13 178.5(4) . . . . ?
C16 C17 C19 O12 -16.2(6) . . . . ?
C18 C17 C19 O12 163.7(4) . . . . ?
C16 C17 C19 N2 160.7(4) . . . . ?
C18 C17 C19 N2 -19.4(6) . . . . ?
C9 C10 C20 O13 14.4(6) . . . . ?
C11 C10 C20 O13 -165.5(4) . . . . ?
C9 C10 C20 N1 -165.8(4) . . . . ?
C11 C10 C20 N1 14.3(6) . . . . ?
C6 C1 C21 O1 57.3(6) . . . . ?
C2 C1 C21 O1 -120.7(5) . . . . ?
C6 C1 C21 N3 -121.1(5) . . . . ?
C2 C1 C21 N3 60.9(6) . . . . ?
C25 C24 C26 O14A -86(2) . . . . ?
N3 C24 C26 O14A 44(2) . . . . ?
C25 C24 C26 O14B -103.8(14) . . . . ?
N3 C24 C26 O14B 25.8(15) . . . . ?
C25 C24 C26 O15A 80.6(14) . . . . ?
N3 C24 C26 O15A -149.8(12) . . . . ?
C25 C24 C26 O15B 84.4(11) . . . . ?
N3 C24 C26 O15B -146.0(10) . . . . ?
O9 C28 C29 C30 -178.7(4) . . . . ?
C28 C29 C30 C31 -66.6(7) . . . . ?
C28 C29 C30 C32 172.3(5) . . . . ?
O8 C33 C34 C35 60.7(8) . . . . ?
C33 C34 C35 C37 -178.9(11) . . . . ?
C33 C34 C35 C36 59.2(11) . . . . ?
O7 C38 C39 C40 -65.6(6) . . . . ?
C38 C39 C40 C42 -62.4(7) . . . . ?
C38 C39 C40 C41 173.8(5) . . . . ?
C9 C8 C48 O2A 176.2(16) . . . . ?
C7 C8 C48 O2A -3.7(17) . . . . ?
C9 C8 C48 O3B 10(2) . . . . ?
C7 C8 C48 O3B -170(2) . . . . ?
C9 C8 C48 O2B -172.1(13) . . . . ?
C7 C8 C48 O2B 8.0(14) . . . . ?
C9 C8 C48 O3A -3.0(16) . . . . ?
C7 C8 C48 O3A 177.0(15) . . . . ?
C14 C15 C49 O4 -168.4(5) . . . . ?
C16 C15 C49 O4 9.3(7) . . . . ?
C14 C15 C49 O5 11.8(7) . . . . ?
C16 C15 C49 O5 -170.5(4) . . . . ?
O13 C20 N1 C3 -11.1(7) . . . . ?
C10 C20 N1 C3 169.0(4) . . . . ?
C2 C3 N1 C20 -173.4(4) . . . . ?
C4 C3 N1 C20 6.2(6) . . . . ?
O12 C19 N2 C5 -5.6(7) . . . . ?
C17 C19 N2 C5 177.6(4) . . . . ?
C4 C5 N2 C19 5.8(7) . . . . ?
C6 C5 N2 C19 -173.1(4) . . . . ?
O1 C21 N3 C24 3.2(8) . . . . ?
C1 C21 N3 C24 -178.4(4) . . . . ?
C26 C24 N3 C21 76.3(7) . . . . ?
C25 C24 N3 C21 -151.8(6) . . . . ?
O4 C49 O5 C50 1.6(8) . . . . ?
C15 C49 O5 C50 -178.6(4) . . . . ?
C13 C14 O6 C43 -7.1(8) . . . . ?
C15 C14 O6 C43 173.5(6) . . . . ?
C44 C43 O6 C14 157.8(6) . . . . ?
C13 C18 O7 C38 6.4(6) . . . . ?
C17 C18 O7 C38 -172.5(4) . . . . ?
C39 C38 O7 C18 174.0(4) . . . . ?
C12 C7 O8 C33 1.0(7) . . . . ?
C8 C7 O8 C33 -178.6(4) . . . . ?
C34 C33 O8 C7 172.7(5) . . . . ?
C12 C11 O9 C28 3.6(6) . . . . ?
C10 C11 O9 C28 -177.2(4) . . . . ?
C29 C28 O9 C11 179.9(4) . . . . ?
C1 C6 O10 C23 82.2(5) . . . . ?
C5 C6 O10 C23 -99.4(5) . . . . ?
C1 C2 O11 C22 74.1(5) . . . . ?
C3 C2 O11 C22 -106.2(4) . . . . ?
C47B C45 C44 C43 70.0(11) . . . . ?
C47A C45 C44 C43 -98.4(11) . . . . ?
C46 C45 C44 C43 -179.6(9) . . . . ?
O6 C43 C44 C45 80.7(10) . . . . ?
O2A C48 O3A C51A -10(3) . . . . ?
O3B C48 O3A C51A 87(13) . . . . ?
O2B C48 O3A C51A -20(3) . . . . ?
C8 C48 O3A C51A 169.7(12) . . . . ?
O2A C48 O2B C52B -91(11) . . . . ?
O3B C48 O2B C52B -5(3) . . . . ?
O3A C48 O2B C52B 8(3) . . . . ?
C8 C48 O2B C52B 177.4(11) . . . . ?
O14A C26 O15A C27A -9(3) . . . . ?
O14B C26 O15A C27A 8(3) . . . . ?
O15B C26 O15A C27A 168(8) . . . . ?
C24 C26 O15A C27A -176.9(14) . . . . ?
O14A C26 O14B C27B 53(7) . . . . ?
O15A C26 O14B C27B -7(2) . . . . ?
O15B C26 O14B C27B -14(3) . . . . ?
C24 C26 O14B C27B 177.1(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.044

# Attachment '4.cif'

data_4
#TrackingRef '- CC-3&4-rev.txt'

_database_code_depnum_ccdc_archive 'CCDC 852893'
#TrackingRef '4.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85.5 H116 N6 O24'
_chemical_formula_weight         1611.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   31.4547(10)
_cell_length_b                   25.7172(7)
_cell_length_c                   26.8169(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.999(2)
_cell_angle_gamma                90.00
_cell_volume                     18594.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      57.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.131
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_max          0.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6904
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_special_details           
;
The crystal was placed in the cold stream of an Oxford Cryosystems
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating
at 100.0(1)K.
There is no heavy atom and the cell volumn is large,
so the whole diffration is very weak.

;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            124790
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         60.13
_reflns_number_total             13676
_reflns_number_gt                9413
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;

_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         13676
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1536
_refine_ls_wR_factor_ref         0.4703
_refine_ls_wR_factor_gt          0.4448
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_restrained_S_all      1.977
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6123(2) -0.6471(2) 0.0751(2) 0.1204(17) Uani 1 1 d . . .
O2 O 0.6038(3) -0.6072(4) -0.0006(3) 0.205(4) Uani 1 1 d . . .
O3 O 0.6225(2) -0.5052(3) 0.0183(2) 0.143(2) Uani 1 1 d . . .
O4 O 0.74197(16) -0.45821(14) 0.21662(18) 0.0920(12) Uani 1 1 d . . .
O5 O 0.7266(2) -0.60704(17) 0.26677(18) 0.1240(19) Uani 1 1 d . . .
O6 O 0.81944(18) -0.44925(15) 0.36359(19) 0.1018(14) Uani 1 1 d . . .
O10 O 0.87432(18) -0.55113(14) 0.53860(17) 0.0995(14) Uani 1 1 d . . .
O11 O 0.78757(17) -0.69334(13) 0.40710(15) 0.0886(12) Uani 1 1 d . . .
O12 O 0.83699(16) -0.65991(13) 0.58007(15) 0.0874(12) Uani 1 1 d . . .
O13 O 0.81885(16) -0.84093(14) 0.60956(15) 0.0889(12) Uani 1 1 d . . .
O14 O 0.77251(17) -0.86806(14) 0.43536(16) 0.0892(12) Uani 1 1 d . . .
O15 O 0.83452(19) -0.97714(15) 0.60241(16) 0.1034(15) Uani 1 1 d . . .
O19 O 0.76001(18) -1.11478(14) 0.46126(16) 0.0958(13) Uani 1 1 d . . .
O20 O 0.67136(17) -0.97357(14) 0.32760(16) 0.0957(13) Uani 1 1 d . . .
O21 O 0.70402(17) -1.12721(13) 0.30483(17) 0.0969(14) Uani 1 1 d . . .
O22 O 0.58664(17) -1.10757(14) 0.10000(16) 0.0943(13) Uani 1 1 d . . .
O23 O 0.54659(18) -1.01208(15) 0.06631(17) 0.1023(14) Uani 1 1 d . . .
O24 O 0.53961(17) -0.97299(15) 0.13578(18) 0.1042(15) Uani 1 1 d . . .
N1 N 0.7684(2) -0.53036(16) 0.2981(2) 0.0907(15) Uani 1 1 d . . .
H1A H 0.7736 -0.5011 0.2866 0.109 Uiso 1 1 calc R . .
N3 N 0.82299(18) -0.63185(15) 0.47760(19) 0.0792(13) Uani 1 1 d . . .
H3A H 0.8367 -0.6276 0.5146 0.095 Uiso 1 1 calc R . .
N4 N 0.78754(19) -0.90556(16) 0.51916(19) 0.0861(14) Uani 1 1 d . . .
H4A H 0.7941 -0.8991 0.5539 0.103 Uiso 1 1 calc R . .
N6 N 0.71447(19) -1.04588(17) 0.37460(18) 0.0872(15) Uani 1 1 d . . .
H6A H 0.7182 -1.0784 0.3704 0.105 Uiso 1 1 calc R . .
C1 C 0.6770(3) -0.5784(3) 0.1520(3) 0.098(2) Uani 1 1 d . . .
H1B H 0.6738 -0.6114 0.1639 0.117 Uiso 1 1 calc R . .
C2 C 0.6497(3) -0.5677(3) 0.0932(3) 0.102(2) Uani 1 1 d . . .
C3 C 0.6517(3) -0.5161(3) 0.0765(3) 0.109(2) Uani 1 1 d . . .
C4 C 0.6817(3) -0.4798(3) 0.1167(3) 0.098(2) Uani 1 1 d . . .
H4B H 0.6828 -0.4461 0.1049 0.117 Uiso 1 1 calc R . .
C5 C 0.7105(2) -0.4932(2) 0.1747(3) 0.0921(18) Uani 1 1 d . . .
C6 C 0.7095(3) -0.5428(2) 0.1956(3) 0.0934(19) Uani 1 1 d . . .
C7 C 0.7358(3) -0.5625(2) 0.2555(3) 0.0956(19) Uani 1 1 d . . .
C8 C 0.7949(3) -0.5384(2) 0.3583(3) 0.0912(18) Uani 1 1 d . . .
C9 C 0.8196(3) -0.4946(2) 0.3923(3) 0.0903(17) Uani 1 1 d . . .
C10 C 0.8471(2) -0.4979(2) 0.4522(3) 0.0889(17) Uani 1 1 d . . .
C11 C 0.8477(3) -0.5438(2) 0.4790(3) 0.0880(17) Uani 1 1 d . . .
C12 C 0.8218(2) -0.58701(19) 0.4456(2) 0.0817(16) Uani 1 1 d . . .
C13 C 0.7965(3) -0.5847(2) 0.3858(3) 0.0884(18) Uani 1 1 d . . .
H13A H 0.7805 -0.6141 0.3638 0.106 Uiso 1 1 calc R . .
C14 C 0.8054(2) -0.67993(19) 0.4577(2) 0.0734(14) Uani 1 1 d . . .
C15 C 0.81102(19) -0.71974(18) 0.5020(2) 0.0656(13) Uani 1 1 d . . .
C16 C 0.8255(2) -0.71012(18) 0.5603(2) 0.0682(13) Uani 1 1 d . . .
C17 C 0.82814(19) -0.75073(19) 0.5959(2) 0.0690(13) Uani 1 1 d . . .
H17A H 0.8379 -0.7439 0.6344 0.083 Uiso 1 1 calc R . .
C18 C 0.8166(2) -0.80067(19) 0.5753(2) 0.0676(13) Uani 1 1 d . . .
C19 C 0.80200(18) -0.81237(18) 0.5172(2) 0.0607(12) Uani 1 1 d . . .
C20 C 0.79976(18) -0.77073(18) 0.4830(2) 0.0626(12) Uani 1 1 d . . .
H20A H 0.7900 -0.7776 0.4445 0.075 Uiso 1 1 calc R . .
C21 C 0.7867(2) -0.86321(19) 0.4874(2) 0.0738(14) Uani 1 1 d . . .
C22 C 0.7793(2) -0.9570(2) 0.5026(2) 0.0840(16) Uani 1 1 d . . .
C23 C 0.8026(3) -0.9946(2) 0.5469(2) 0.0942(19) Uani 1 1 d . . .
C24 C 0.7977(3) -1.0466(2) 0.5342(2) 0.0913(18) Uani 1 1 d . . .
C25 C 0.7657(3) -1.0626(2) 0.4760(2) 0.0889(18) Uani 1 1 d . . .
C26 C 0.7428(2) -1.0259(2) 0.4322(2) 0.0879(17) Uani 1 1 d . . .
C27 C 0.7498(3) -0.9739(2) 0.4458(2) 0.0887(18) Uani 1 1 d . . .
H27A H 0.7344 -0.9495 0.4161 0.106 Uiso 1 1 calc R . .
C28 C 0.6827(2) -1.0200(2) 0.3260(2) 0.0816(16) Uani 1 1 d . . .
C29 C 0.6585(2) -1.04851(19) 0.2699(2) 0.0819(16) Uani 1 1 d . . .
C30 C 0.6697(3) -1.0986(2) 0.2583(2) 0.0908(19) Uani 1 1 d . . .
C31 C 0.6464(2) -1.1180(2) 0.2026(3) 0.0902(18) Uani 1 1 d . . .
H31A H 0.6547 -1.1511 0.1962 0.108 Uiso 1 1 calc R . .
C32 C 0.6106(2) -1.0891(2) 0.1555(2) 0.0876(18) Uani 1 1 d . . .
C33 C 0.5986(2) -1.03914(19) 0.1654(2) 0.0819(16) Uani 1 1 d . . .
C34 C 0.6234(2) -1.0207(2) 0.2209(2) 0.0790(16) Uani 1 1 d . . .
H34A H 0.6164 -0.9869 0.2268 0.095 Uiso 1 1 calc R . .
C35 C 0.6195(3) -0.6067(4) 0.0518(3) 0.121(3) Uani 1 1 d . . .
C36 C 0.5834(4) -0.6904(4) 0.0377(4) 0.164(4) Uani 1 1 d . . .
H36A H 0.5807 -0.7171 0.0609 0.246 Uiso 1 1 calc R . .
H36B H 0.5997 -0.7041 0.0186 0.246 Uiso 1 1 calc R . .
H36C H 0.5509 -0.6784 0.0091 0.246 Uiso 1 1 calc R . .
C37 C 0.6132(3) -0.4517(4) -0.0010(4) 0.162(4) Uani 1 1 d D A .
H37A H 0.6438 -0.4340 0.0087 0.194 Uiso 1 1 calc R . .
H37B H 0.5971 -0.4329 0.0161 0.194 Uiso 1 1 calc R . .
C38 C 0.5793(3) -0.4569(5) -0.0663(4) 0.188(5) Uani 1 1 d D . .
H38A H 0.5899 -0.4874 -0.0783 0.225 Uiso 0.521(7) 1 d PR A 1
H38B H 0.5459 -0.4636 -0.0747 0.225 Uiso 0.521(7) 1 d PR A 1
H38C H 0.5899 -0.4859 -0.0798 0.225 Uiso 0.479(7) 1 d PR A 2
H38D H 0.5817 -0.4260 -0.0849 0.225 Uiso 0.479(7) 1 d PR A 2
C39 C 0.5768(5) -0.4122(5) -0.1038(4) 0.112(5) Uani 0.521(7) 1 d PD A 1
H39A H 0.6097 -0.4053 -0.0979 0.134 Uiso 0.521(7) 1 d PR A 1
C40 C 0.5404(6) -0.4212(7) -0.1670(5) 0.141(7) Uani 0.521(7) 1 d PD A 1
H40A H 0.5514 -0.4503 -0.1798 0.212 Uiso 0.521(7) 1 d PR A 1
H40B H 0.5381 -0.3910 -0.1894 0.212 Uiso 0.521(7) 1 d PR A 1
H40C H 0.5084 -0.4287 -0.1723 0.212 Uiso 0.521(7) 1 d PR A 1
C41 C 0.5613(9) -0.3681(7) -0.0811(7) 0.177(9) Uani 0.521(7) 1 d PD A 1
H41A H 0.5852 -0.3632 -0.0406 0.265 Uiso 0.521(7) 1 d PR A 1
H41B H 0.5294 -0.3755 -0.0860 0.265 Uiso 0.521(7) 1 d PR A 1
H41C H 0.5592 -0.3371 -0.1021 0.265 Uiso 0.521(7) 1 d PR A 1
C39X C 0.5310(7) -0.4640(8) -0.0817(8) 0.136(6) Uiso 0.479(7) 1 d PD A 2
H39B H 0.5283 -0.4992 -0.0718 0.163 Uiso 0.479(7) 1 d PR A 2
C40X C 0.5089(9) -0.4626(10) -0.1456(9) 0.172(8) Uiso 0.479(7) 1 d PD A 2
H40D H 0.5279 -0.4842 -0.1561 0.258 Uiso 0.479(7) 1 d PR A 2
H40E H 0.4753 -0.4750 -0.1645 0.258 Uiso 0.479(7) 1 d PR A 2
H40F H 0.5092 -0.4274 -0.1574 0.258 Uiso 0.479(7) 1 d PR A 2
C41X C 0.5045(10) -0.4303(11) -0.0617(12) 0.204(11) Uiso 0.479(7) 1 d PD A 2
H41D H 0.5197 -0.4323 -0.0202 0.306 Uiso 0.479(7) 1 d PR A 2
H41E H 0.5047 -0.3949 -0.0728 0.306 Uiso 0.479(7) 1 d PR A 2
H41F H 0.4709 -0.4424 -0.0799 0.306 Uiso 0.479(7) 1 d PR A 2
C42 C 0.7480(3) -0.40691(19) 0.1992(3) 0.0939(19) Uani 1 1 d . . .
H42A H 0.7463 -0.4095 0.1621 0.113 Uiso 1 1 calc R . .
H42B H 0.7807 -0.3940 0.2276 0.113 Uiso 1 1 calc R . .
C43 C 0.7099(3) -0.3685(3) 0.1936(3) 0.107(2) Uani 1 1 d . . .
H43A H 0.7126 -0.3649 0.2312 0.129 Uiso 1 1 calc R . .
H43B H 0.6771 -0.3823 0.1667 0.129 Uiso 1 1 calc R . .
C44 C 0.7143(5) -0.3152(3) 0.1728(4) 0.140(4) Uani 1 1 d . . .
H44A H 0.7141 -0.3203 0.1365 0.168 Uiso 1 1 calc R . .
C45 C 0.6703(5) -0.2816(4) 0.1587(5) 0.168(4) Uani 1 1 d . . .
H45A H 0.6743 -0.2480 0.1460 0.252 Uiso 1 1 calc R . .
H45B H 0.6679 -0.2777 0.1928 0.252 Uiso 1 1 calc R . .
H45C H 0.6406 -0.2976 0.1283 0.252 Uiso 1 1 calc R . .
C46 C 0.7611(5) -0.2889(3) 0.2135(6) 0.148(4) Uani 1 1 d . . .
H46A H 0.7885 -0.3110 0.2214 0.222 Uiso 1 1 calc R . .
H46B H 0.7620 -0.2815 0.2491 0.222 Uiso 1 1 calc R . .
H46C H 0.7634 -0.2569 0.1964 0.222 Uiso 1 1 calc R . .
C47 C 0.7824(4) -0.4137(3) 0.3563(3) 0.124(3) Uani 1 1 d . . .
H47A H 0.7840 -0.3831 0.3368 0.185 Uiso 1 1 calc R . .
H47B H 0.7877 -0.4042 0.3938 0.185 Uiso 1 1 calc R . .
H47C H 0.7504 -0.4295 0.3335 0.185 Uiso 1 1 calc R . .
C53 C 0.8735(4) -0.5139(3) 0.5767(4) 0.142(3) Uani 1 1 d . . .
H53A H 0.8937 -0.5257 0.6161 0.213 Uiso 1 1 calc R . .
H53B H 0.8401 -0.5092 0.5678 0.213 Uiso 1 1 calc R . .
H53C H 0.8862 -0.4815 0.5720 0.213 Uiso 1 1 calc R . .
C54 C 0.8499(3) -0.6466(3) 0.6381(2) 0.101(2) Uani 1 1 d D A .
H54A H 0.8288 -0.6655 0.6483 0.121 Uiso 1 1 calc R . .
H54B H 0.8446 -0.6097 0.6402 0.121 Uiso 1 1 calc R . .
C55 C 0.9037(3) -0.6599(4) 0.6808(3) 0.128(3) Uani 1 1 d D . .
H55A H 0.9250 -0.6304 0.6864 0.154 Uiso 0.521(7) 1 d PR A 1
H55B H 0.9134 -0.6883 0.6650 0.154 Uiso 0.521(7) 1 d PR A 1
H55C H 0.9229 -0.6583 0.6622 0.154 Uiso 0.479(7) 1 d PR A 2
H55D H 0.9060 -0.6943 0.6957 0.154 Uiso 0.479(7) 1 d PR A 2
C56 C 0.9107(6) -0.6772(6) 0.7415(6) 0.140(6) Uani 0.521(7) 1 d PD A 1
H56A H 0.8855 -0.7033 0.7344 0.168 Uiso 0.521(7) 1 d PR A 1
C57 C 0.9597(5) -0.6998(10) 0.7848(8) 0.215(14) Uani 0.521(7) 1 d PD A 1
H57A H 0.9600 -0.7095 0.8195 0.323 Uiso 0.521(7) 1 d PR A 1
H57B H 0.9845 -0.6738 0.7939 0.323 Uiso 0.521(7) 1 d PR A 1
H57C H 0.9667 -0.7299 0.7689 0.323 Uiso 0.521(7) 1 d PR A 1
C58 C 0.9015(6) -0.6303(5) 0.7665(5) 0.082(5) Uani 0.521(7) 1 d PD A 1
H58A H 0.9040 -0.6387 0.8027 0.123 Uiso 0.521(7) 1 d PR A 1
H58B H 0.8688 -0.6175 0.7396 0.123 Uiso 0.521(7) 1 d PR A 1
H58C H 0.9255 -0.6040 0.7728 0.123 Uiso 0.521(7) 1 d PR A 1
C56X C 0.9223(6) -0.6167(6) 0.7319(7) 0.106(4) Uiso 0.479(7) 1 d PD A 2
H56B H 0.9148 -0.5812 0.7195 0.127 Uiso 0.479(7) 1 d PR A 2
C57X C 0.9728(10) -0.6342(16) 0.7537(18) 0.28(2) Uiso 0.479(7) 1 d PD . 2
H57D H 0.9936 -0.6134 0.7873 0.418 Uiso 0.479(7) 1 d PR A 2
H57E H 0.9767 -0.6702 0.7647 0.418 Uiso 0.479(7) 1 d PR A 2
H57F H 0.9821 -0.6292 0.7251 0.418 Uiso 0.479(7) 1 d PR A 2
C58X C 0.8998(17) -0.635(2) 0.765(2) 0.25(3) Uiso 0.479(7) 1 d PD A 2
H58D H 0.9092 -0.6126 0.7971 0.376 Uiso 0.479(7) 1 d PR A 2
H58E H 0.8643 -0.6363 0.7407 0.376 Uiso 0.479(7) 1 d PR A 2
H58F H 0.9121 -0.6697 0.7786 0.376 Uiso 0.479(7) 1 d PR A 2
C59 C 0.8298(3) -0.8318(3) 0.6676(2) 0.097(2) Uani 1 1 d D A .
H59A H 0.8165 -0.8601 0.6793 0.117 Uiso 1 1 calc R . .
H59B H 0.8136 -0.8000 0.6684 0.117 Uiso 1 1 calc R . .
C60 C 0.8851(4) -0.8272(3) 0.7108(3) 0.140(3) Uani 1 1 d D . .
H60A H 0.8999 -0.8561 0.7019 0.168 Uiso 0.521(7) 1 d PR A 1
H60B H 0.8966 -0.7957 0.7015 0.168 Uiso 0.521(7) 1 d PR A 1
H60C H 0.9019 -0.8324 0.6898 0.168 Uiso 0.479(7) 1 d PR A 2
H60D H 0.8946 -0.8551 0.7384 0.168 Uiso 0.479(7) 1 d PR A 2
C61 C 0.8996(8) -0.8339(7) 0.7744(5) 0.171(10) Uani 0.521(7) 1 d PD A 1
H61A H 0.8959 -0.8707 0.7810 0.206 Uiso 0.521(7) 1 d PR A 1
C62 C 0.9531(10) -0.8286(14) 0.8178(12) 0.43(5) Uani 0.521(7) 1 d PD A 1
H62A H 0.9740 -0.8478 0.8079 0.639 Uiso 0.521(7) 1 d PR A 1
H62B H 0.9588 -0.8403 0.8547 0.639 Uiso 0.521(7) 1 d PR A 1
H62C H 0.9607 -0.7922 0.8200 0.639 Uiso 0.521(7) 1 d PR A 1
C63 C 0.8697(8) -0.8032(8) 0.7917(5) 0.201(19) Uani 0.521(7) 1 d PD A 1
H63A H 0.8366 -0.8151 0.7652 0.302 Uiso 0.521(7) 1 d PR A 1
H63B H 0.8710 -0.7661 0.7890 0.302 Uiso 0.521(7) 1 d PR A 1
H63C H 0.8791 -0.8127 0.8307 0.302 Uiso 0.521(7) 1 d PR A 1
C61X C 0.9019(10) -0.7899(11) 0.7599(10) 0.242(15) Uiso 0.479(7) 1 d PD A 2
H61B H 0.8841 -0.7584 0.7419 0.291 Uiso 0.479(7) 1 d PR A 2
C62X C 0.9558(9) -0.7973(17) 0.7926(12) 0.263(18) Uiso 0.479(7) 1 d PD A 2
H62D H 0.9638 -0.7763 0.7690 0.395 Uiso 0.479(7) 1 d PR A 2
H62E H 0.9734 -0.7846 0.8319 0.395 Uiso 0.479(7) 1 d PR A 2
H62F H 0.9653 -0.8327 0.7920 0.395 Uiso 0.479(7) 1 d PR A 2
C63X C 0.8766(17) -0.809(2) 0.7894(15) 0.30(3) Uiso 0.479(7) 1 d PD A 2
H63D H 0.8414 -0.8064 0.7729 0.452 Uiso 0.479(7) 1 d PR A 2
H63E H 0.8854 -0.8448 0.7889 0.452 Uiso 0.479(7) 1 d PR A 2
H63F H 0.8934 -0.7967 0.8288 0.452 Uiso 0.479(7) 1 d PR A 2
C64 C 0.8128(4) -0.9740(3) 0.6386(4) 0.141(3) Uani 1 1 d . . .
H64A H 0.8371 -0.9612 0.6764 0.211 Uiso 1 1 calc R . .
H64B H 0.8020 -1.0079 0.6423 0.211 Uiso 1 1 calc R . .
H64C H 0.7849 -0.9507 0.6211 0.211 Uiso 1 1 calc R . .
O7 O 0.8565(2) -0.41378(18) 0.4953(2) 0.1247(17) Uani 1 1 d U . .
N2 N 0.9228(2) -0.44840(19) 0.4983(2) 0.1043(17) Uani 1 1 d U A .
H2A H 0.9353 -0.4755 0.4920 0.125 Uiso 1 1 calc R . .
C48 C 0.8757(3) -0.4486(2) 0.4848(3) 0.0916(17) Uani 1 1 d U . .
C49 C 0.9529(3) -0.4020(2) 0.5236(4) 0.142(3) Uani 1 1 d U . .
H49A H 0.9816 -0.4080 0.5192 0.170 Uiso 0.521(7) 1 d PR A 1
H49B H 0.9842 -0.4082 0.5265 0.170 Uiso 0.479(7) 1 d PR A 2
O8 O 0.9729(10) -0.3426(7) 0.5927(12) 0.329(15) Uani 0.521(7) 1 d PDU A 1
O9 O 0.9762(8) -0.4250(7) 0.6101(8) 0.213(7) Uani 0.521(7) 1 d PDU A 1
C50 C 0.9698(11) -0.3874(6) 0.5748(10) 0.192(10) Uani 0.521(7) 1 d PDU A 1
C51 C 1.0016(14) -0.4096(14) 0.6692(10) 0.275(16) Uani 0.521(7) 1 d PDU A 1
H51A H 1.0023 -0.4386 0.6922 0.412 Uiso 0.521(7) 1 d PR A 1
H51B H 0.9850 -0.3808 0.6746 0.412 Uiso 0.521(7) 1 d PR A 1
H51C H 1.0350 -0.3997 0.6810 0.412 Uiso 0.521(7) 1 d PR A 1
C52 C 0.9230(10) -0.3539(9) 0.4696(14) 0.229(15) Uani 0.521(7) 1 d PDU A 1
H52A H 0.9405 -0.3216 0.4834 0.343 Uiso 0.521(7) 1 d PR A 1
H52B H 0.8908 -0.3508 0.4651 0.343 Uiso 0.521(7) 1 d PR A 1
H52C H 0.9195 -0.3624 0.4328 0.343 Uiso 0.521(7) 1 d PR A 1
O8X O 0.9352(4) -0.3128(4) 0.5031(4) 0.104(3) Uiso 0.479(7) 1 d PDU A 2
O9X O 0.9092(3) -0.3691(4) 0.4325(4) 0.091(3) Uiso 0.479(7) 1 d PDU A 2
C50X C 0.9329(5) -0.3568(6) 0.4882(4) 0.077(4) Uiso 0.479(7) 1 d PDU A 2
C51X C 0.8870(4) -0.3277(5) 0.3907(5) 0.084(3) Uiso 0.479(7) 1 d PDU A 2
H51D H 0.8721 -0.3420 0.3522 0.127 Uiso 0.479(7) 1 d PR A 2
H51E H 0.8620 -0.3105 0.3951 0.127 Uiso 0.479(7) 1 d PR A 2
H51F H 0.9121 -0.3031 0.3966 0.127 Uiso 0.479(7) 1 d PR A 2
C52X C 0.9675(7) -0.3972(8) 0.5903(7) 0.087(4) Uiso 0.479(7) 1 d PDU A 2
H52D H 0.9876 -0.3671 0.6088 0.130 Uiso 0.479(7) 1 d PR A 2
H52E H 0.9364 -0.3938 0.5887 0.130 Uiso 0.479(7) 1 d PR A 2
H52F H 0.9844 -0.4277 0.6123 0.130 Uiso 0.479(7) 1 d PR A 2
O16 O 0.8146(3) -1.0968(3) 0.6178(3) 0.160(2) Uani 1 1 d U . .
O17 O 0.9213(9) -1.2112(6) 0.6679(9) 0.418(12) Uani 1 1 d U . .
O18 O 0.8764(8) -1.2041(4) 0.5820(7) 0.306(7) Uani 1 1 d DU . .
N5 N 0.8638(4) -1.1027(3) 0.5835(3) 0.146(3) Uani 1 1 d U . .
H5A H 0.8709 -1.0943 0.5575 0.175 Uiso 1 1 calc R . .
C65 C 0.8260(4) -1.0843(3) 0.5819(3) 0.116(2) Uani 1 1 d U . .
C66 C 0.8949(5) -1.1382(5) 0.6298(5) 0.170(4) Uani 1 1 d U . .
H66A H 0.8801 -1.1452 0.6535 0.204 Uiso 1 1 calc R . .
C67 C 0.9106(10) -1.1743(7) 0.6239(11) 0.315(10) Uani 1 1 d DU . .
C68 C 0.8807(13) -1.2548(6) 0.5847(16) 0.447(19) Uiso 1 1 d DU . .
H68A H 0.8554 -1.2697 0.5487 0.671 Uiso 1 1 calc R . .
H68B H 0.8770 -1.2675 0.6159 0.671 Uiso 1 1 calc R . .
H68C H 0.9127 -1.2643 0.5916 0.671 Uiso 1 1 calc R . .
C69 C 0.9469(6) -1.1014(8) 0.6685(7) 0.270(8) Uani 1 1 d U . .
H69A H 0.9712 -1.1207 0.7016 0.405 Uiso 1 1 calc R . .
H69B H 0.9388 -1.0701 0.6813 0.405 Uiso 1 1 calc R . .
H69C H 0.9601 -1.0926 0.6443 0.405 Uiso 1 1 calc R . .
C70 C 0.7299(5) -1.1404(3) 0.4788(5) 0.153(4) Uani 1 1 d . . .
H70A H 0.7262 -1.1763 0.4674 0.229 Uiso 1 1 calc R . .
H70B H 0.6979 -1.1242 0.4606 0.229 Uiso 1 1 calc R . .
H70C H 0.7453 -1.1382 0.5203 0.229 Uiso 1 1 calc R . .
C71 C 0.7200(3) -1.1760(2) 0.2950(4) 0.149(4) Uani 1 1 d . . .
H71A H 0.7390 -1.1713 0.2761 0.178 Uiso 1 1 calc R . .
H71B H 0.6918 -1.1983 0.2710 0.178 Uiso 1 1 calc R . .
C72 C 0.7521(5) -1.1991(3) 0.3556(4) 0.198(7) Uani 1 1 d . . .
H72A H 0.7861 -1.1934 0.3654 0.238 Uiso 1 1 calc R . .
H72B H 0.7472 -1.1767 0.3813 0.238 Uiso 1 1 calc R . .
C73 C 0.7513(6) -1.2431(8) 0.3713(5) 0.259(10) Uani 1 1 d . . .
H73A H 0.7715 -1.2573 0.3564 0.310 Uiso 1 1 calc R . .
C74 C 0.7120(6) -1.2827(4) 0.3423(6) 0.194(6) Uani 1 1 d . . .
H74A H 0.6911 -1.2740 0.3020 0.291 Uiso 1 1 calc R . .
H74B H 0.6925 -1.2839 0.3605 0.291 Uiso 1 1 calc R . .
H74C H 0.7269 -1.3161 0.3456 0.291 Uiso 1 1 calc R . .
C75 C 0.7901(5) -1.2555(7) 0.4354(5) 0.253(9) Uani 1 1 d . . .
H75A H 0.8154 -1.2292 0.4505 0.379 Uiso 1 1 calc R . .
H75B H 0.8048 -1.2888 0.4377 0.379 Uiso 1 1 calc R . .
H75C H 0.7743 -1.2561 0.4579 0.379 Uiso 1 1 calc R . .
C76 C 0.5967(3) -1.1590(2) 0.0878(3) 0.0903(17) Uani 1 1 d . . .
H76A H 0.5862 -1.1849 0.1055 0.108 Uiso 1 1 calc R . .
H76B H 0.6319 -1.1634 0.1028 0.108 Uiso 1 1 calc R . .
C77 C 0.5680(2) -1.1642(2) 0.0232(3) 0.0947(18) Uani 1 1 d . . .
H77A H 0.5794 -1.1379 0.0069 0.114 Uiso 1 1 calc R . .
H77B H 0.5333 -1.1572 0.0093 0.114 Uiso 1 1 calc R . .
C78 C 0.5718(3) -1.2171(3) 0.0004(3) 0.110(2) Uani 1 1 d . . .
H78A H 0.6070 -1.2266 0.0205 0.132 Uiso 1 1 calc R . .
C79 C 0.5444(3) -1.2592(3) 0.0142(5) 0.143(3) Uani 1 1 d . . .
H79A H 0.5571 -1.2598 0.0553 0.215 Uiso 1 1 calc R . .
H79B H 0.5494 -1.2925 0.0019 0.215 Uiso 1 1 calc R . .
H79C H 0.5096 -1.2514 -0.0060 0.215 Uiso 1 1 calc R . .
C80 C 0.5531(4) -1.2145(3) -0.0639(4) 0.144(3) Uani 1 1 d . . .
H80A H 0.5712 -1.1884 -0.0709 0.215 Uiso 1 1 calc R . .
H80B H 0.5185 -1.2058 -0.0847 0.215 Uiso 1 1 calc R . .
H80C H 0.5577 -1.2476 -0.0769 0.215 Uiso 1 1 calc R . .
C81 C 0.5596(3) -1.0082(2) 0.1167(3) 0.098(2) Uani 1 1 d . . .
C82 C 0.5032(3) -0.9401(2) 0.0920(3) 0.125(3) Uani 1 1 d . . .
H82A H 0.4913 -0.9160 0.1095 0.188 Uiso 1 1 calc R . .
H82B H 0.4761 -0.9608 0.0637 0.188 Uiso 1 1 calc R . .
H82C H 0.5176 -0.9213 0.0734 0.188 Uiso 1 1 calc R . .
C83 C 1.0589(6) -0.1216(7) 0.6379(7) 0.174(8) Uiso 0.50 1 d PGD . .
H83A H 1.0402 -0.1491 0.6142 0.209 Uiso 0.50 1 calc PR . .
C84 C 1.0575(6) -0.0735(8) 0.6135(6) 0.168(8) Uiso 0.50 1 d PGD . .
C85 C 1.0854(7) -0.0324(6) 0.6489(9) 0.31(2) Uiso 0.50 1 d PGD . .
H85A H 1.0845 -0.0002 0.6326 0.376 Uiso 0.50 1 calc PR . .
C86 C 1.1149(6) -0.0395(6) 0.7087(8) 0.174(8) Uiso 0.50 1 d PGD . .
H86A H 1.1336 -0.0120 0.7324 0.209 Uiso 0.50 1 calc PR . .
C87 C 1.1163(5) -0.0876(7) 0.7331(6) 0.151(6) Uiso 0.50 1 d PGD . .
H87A H 1.1360 -0.0923 0.7731 0.181 Uiso 0.50 1 calc PR . .
C88 C 1.0883(6) -0.1287(6) 0.6977(8) 0.194(9) Uiso 0.50 1 d PGD . .
H88A H 1.0893 -0.1609 0.7140 0.233 Uiso 0.50 1 calc PR . .
C89 C 1.0273(19) -0.062(3) 0.5496(10) 0.46(4) Uiso 0.50 1 d PD . .
H89A H 1.0102 -0.0929 0.5289 0.696 Uiso 0.50 1 calc PR . .
H89B H 1.0488 -0.0504 0.5363 0.696 Uiso 0.50 1 calc PR . .
H89C H 1.0036 -0.0353 0.5427 0.696 Uiso 0.50 1 calc PR . .

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 0.170(5) 0.101(3) 0.080(3) -0.013(3) 0.058(3) -0.052(3)
O2 0.227(8) 0.254(9) 0.081(4) -0.008(5) 0.043(4) -0.118(7)
O3 0.125(4) 0.184(6) 0.082(3) 0.042(4) 0.025(3) -0.033(4)
O4 0.119(3) 0.053(2) 0.084(3) 0.0145(19) 0.038(2) -0.008(2)
O5 0.195(5) 0.072(3) 0.071(3) 0.006(2) 0.045(3) -0.048(3)
O6 0.151(4) 0.047(2) 0.089(3) 0.0053(19) 0.048(3) -0.009(2)
O10 0.164(4) 0.052(2) 0.065(2) -0.0068(18) 0.046(2) 0.001(2)
O11 0.151(3) 0.052(2) 0.054(2) 0.0019(16) 0.047(2) -0.007(2)
O12 0.145(3) 0.053(2) 0.057(2) -0.0054(16) 0.046(2) 0.001(2)
O13 0.141(3) 0.062(2) 0.060(2) 0.0041(17) 0.049(2) -0.015(2)
O14 0.153(4) 0.062(2) 0.061(2) -0.0065(17) 0.061(2) -0.019(2)
O15 0.168(4) 0.066(2) 0.056(2) 0.0034(18) 0.043(2) -0.011(2)
O19 0.157(4) 0.049(2) 0.066(2) 0.0070(17) 0.046(2) -0.008(2)
O20 0.143(3) 0.048(2) 0.062(2) -0.0020(17) 0.029(2) 0.005(2)
O21 0.140(3) 0.0414(19) 0.073(2) 0.0077(17) 0.029(2) 0.0054(19)
O22 0.134(3) 0.049(2) 0.064(2) -0.0078(17) 0.025(2) 0.006(2)
O23 0.147(4) 0.063(2) 0.051(2) 0.0020(18) 0.018(2) 0.004(2)
O24 0.129(3) 0.060(2) 0.074(3) -0.008(2) 0.017(2) 0.020(2)
N1 0.140(4) 0.045(2) 0.071(3) 0.011(2) 0.042(3) -0.010(2)
N3 0.130(4) 0.037(2) 0.062(2) -0.0009(18) 0.044(3) -0.005(2)
N4 0.135(4) 0.050(3) 0.058(3) 0.003(2) 0.039(3) -0.020(2)
N6 0.128(4) 0.049(2) 0.055(3) 0.003(2) 0.026(3) -0.013(2)
C1 0.126(5) 0.081(4) 0.083(4) 0.007(3) 0.052(4) -0.029(4)
C2 0.114(5) 0.113(5) 0.068(4) 0.010(4) 0.038(4) -0.039(4)
C3 0.098(4) 0.136(6) 0.067(4) 0.028(4) 0.024(3) -0.034(4)
C4 0.112(5) 0.080(4) 0.084(4) 0.034(4) 0.037(4) -0.004(4)
C5 0.111(4) 0.073(4) 0.084(4) 0.013(3) 0.044(4) -0.013(3)
C6 0.129(5) 0.068(4) 0.069(4) 0.007(3) 0.041(4) -0.026(3)
C7 0.134(5) 0.057(3) 0.074(4) 0.009(3) 0.038(4) -0.020(3)
C8 0.133(5) 0.055(3) 0.072(4) 0.001(3) 0.043(4) -0.003(3)
C9 0.140(5) 0.045(3) 0.083(4) 0.004(3) 0.055(4) -0.007(3)
C10 0.123(5) 0.042(3) 0.085(4) -0.009(3) 0.042(4) -0.003(3)
C11 0.131(5) 0.051(3) 0.070(4) -0.007(3) 0.044(3) -0.007(3)
C12 0.119(4) 0.045(3) 0.069(3) -0.001(2) 0.039(3) 0.006(3)
C13 0.141(5) 0.041(3) 0.068(3) 0.004(2) 0.042(3) -0.003(3)
C14 0.114(4) 0.045(3) 0.060(3) 0.005(2) 0.044(3) 0.003(3)
C15 0.095(3) 0.044(3) 0.054(3) 0.000(2) 0.035(3) -0.001(2)
C16 0.101(4) 0.049(3) 0.049(3) -0.002(2) 0.035(3) 0.003(2)
C17 0.091(3) 0.060(3) 0.048(3) -0.001(2) 0.030(2) 0.004(2)
C18 0.093(3) 0.056(3) 0.053(3) 0.007(2) 0.037(3) -0.001(2)
C19 0.078(3) 0.050(3) 0.051(3) -0.002(2) 0.031(2) -0.001(2)
C20 0.087(3) 0.055(3) 0.047(2) 0.000(2) 0.036(2) 0.000(2)
C21 0.101(4) 0.055(3) 0.059(3) 0.009(2) 0.037(3) -0.004(3)
C22 0.113(4) 0.059(3) 0.060(3) 0.007(3) 0.030(3) -0.011(3)
C23 0.139(5) 0.061(3) 0.056(3) 0.004(3) 0.031(3) -0.019(3)
C24 0.140(5) 0.056(3) 0.058(3) 0.008(3) 0.037(3) -0.006(3)
C25 0.147(5) 0.041(3) 0.060(3) 0.008(2) 0.040(3) -0.005(3)
C26 0.125(5) 0.058(3) 0.056(3) 0.005(3) 0.029(3) -0.008(3)
C27 0.135(5) 0.042(3) 0.060(3) 0.006(2) 0.029(3) -0.013(3)
C28 0.121(4) 0.045(3) 0.056(3) 0.007(2) 0.029(3) -0.009(3)
C29 0.126(4) 0.041(3) 0.064(3) 0.003(2) 0.039(3) 0.000(3)
C30 0.134(5) 0.046(3) 0.061(3) 0.011(3) 0.028(3) 0.001(3)
C31 0.129(5) 0.042(3) 0.074(4) -0.005(3) 0.034(4) 0.006(3)
C32 0.125(5) 0.047(3) 0.063(3) -0.005(3) 0.028(3) -0.005(3)
C33 0.113(4) 0.043(3) 0.066(3) 0.006(2) 0.029(3) 0.005(3)
C34 0.100(4) 0.049(3) 0.062(3) -0.002(2) 0.023(3) 0.003(3)
C35 0.134(6) 0.154(7) 0.070(4) 0.008(5) 0.048(4) -0.038(5)
C36 0.224(10) 0.150(8) 0.107(6) -0.033(6) 0.077(7) -0.109(8)
C37 0.124(6) 0.163(8) 0.121(7) 0.094(7) 0.008(5) -0.012(5)
C38 0.117(7) 0.271(15) 0.119(8) 0.088(9) 0.020(6) 0.004(7)
C39 0.111(9) 0.123(11) 0.053(6) 0.015(7) 0.007(6) 0.019(8)
C40 0.159(14) 0.167(16) 0.069(8) 0.036(9) 0.038(9) 0.061(12)
C41 0.26(2) 0.141(16) 0.083(10) -0.002(10) 0.053(13) 0.055(15)
C42 0.131(5) 0.043(3) 0.102(5) 0.026(3) 0.056(4) 0.002(3)
C43 0.151(6) 0.082(4) 0.101(5) 0.027(4) 0.074(5) 0.026(4)
C44 0.261(12) 0.084(5) 0.149(8) 0.061(5) 0.159(9) 0.068(7)
C45 0.256(12) 0.114(7) 0.167(9) 0.051(6) 0.132(9) 0.089(8)
C46 0.227(11) 0.066(5) 0.219(11) 0.020(6) 0.163(10) 0.006(6)
C47 0.200(8) 0.052(4) 0.105(5) 0.013(3) 0.069(5) 0.011(4)
C53 0.239(10) 0.107(6) 0.100(5) -0.016(5) 0.101(6) 0.016(6)
C54 0.144(6) 0.085(4) 0.052(3) -0.013(3) 0.036(4) 0.005(4)
C55 0.131(6) 0.152(7) 0.074(4) -0.038(5) 0.033(4) -0.009(5)
C56 0.162(14) 0.095(11) 0.102(11) 0.016(9) 0.025(10) 0.012(10)
C57 0.076(9) 0.35(4) 0.144(16) 0.12(2) 0.004(10) -0.018(13)
C58 0.128(11) 0.067(7) 0.040(5) -0.011(5) 0.036(6) -0.010(6)
C59 0.153(6) 0.082(4) 0.051(3) 0.004(3) 0.048(4) -0.024(4)
C60 0.207(9) 0.097(5) 0.067(4) 0.013(4) 0.036(5) 0.019(5)
C61 0.27(3) 0.099(11) 0.040(7) 0.002(7) 0.008(11) -0.003(14)
C62 0.50(8) 0.20(3) 0.18(3) 0.05(3) -0.10(4) 0.06(4)
C63 0.36(4) 0.18(2) 0.042(7) -0.042(10) 0.085(14) -0.19(3)
C64 0.240(10) 0.110(6) 0.093(5) -0.003(4) 0.101(6) -0.027(6)
O7 0.171(5) 0.068(3) 0.130(4) -0.034(3) 0.074(4) -0.015(3)
N2 0.130(4) 0.056(3) 0.089(4) -0.006(2) 0.030(3) -0.008(3)
C48 0.141(5) 0.044(3) 0.085(4) -0.002(3) 0.054(4) 0.002(3)
C49 0.153(6) 0.042(3) 0.153(6) 0.004(4) 0.023(6) -0.010(3)
O8 0.33(2) 0.136(9) 0.33(2) -0.136(12) 0.04(2) 0.012(14)
O9 0.249(16) 0.183(12) 0.150(9) -0.011(9) 0.062(11) 0.052(13)
C50 0.193(17) 0.072(9) 0.169(10) -0.051(7) -0.008(14) -0.012(11)
C51 0.31(3) 0.32(4) 0.175(12) -0.067(16) 0.11(2) 0.06(3)
C52 0.163(19) 0.092(12) 0.259(18) 0.077(15) -0.014(19) -0.028(12)
O16 0.217(6) 0.138(5) 0.102(4) 0.052(4) 0.066(4) -0.008(4)
O17 0.58(3) 0.224(13) 0.357(14) 0.126(13) 0.173(18) 0.174(17)
O18 0.56(2) 0.092(6) 0.306(12) 0.034(6) 0.251(13) 0.079(8)
N5 0.203(7) 0.114(5) 0.076(4) 0.016(3) 0.040(4) 0.049(5)
C65 0.175(7) 0.074(4) 0.065(4) 0.005(3) 0.038(4) -0.008(4)
C66 0.245(10) 0.142(7) 0.128(7) 0.051(5) 0.100(7) 0.074(6)
C67 0.42(2) 0.189(12) 0.281(18) 0.060(9) 0.139(14) 0.169(11)
C69 0.198(11) 0.317(16) 0.182(13) 0.109(12) 0.017(9) 0.037(10)
C70 0.261(12) 0.087(5) 0.172(9) -0.041(5) 0.155(9) -0.054(6)
C71 0.178(7) 0.037(3) 0.109(6) -0.009(3) -0.012(5) 0.015(4)
C72 0.256(12) 0.067(5) 0.110(7) -0.002(5) -0.021(8) 0.046(6)
C73 0.263(15) 0.258(16) 0.125(8) 0.107(10) 0.006(9) -0.127(14)
C74 0.303(16) 0.100(7) 0.216(13) 0.069(8) 0.159(13) 0.058(9)
C75 0.188(11) 0.36(2) 0.135(9) 0.135(12) 0.029(8) -0.043(12)
C76 0.116(4) 0.056(3) 0.081(4) -0.015(3) 0.039(3) -0.004(3)
C77 0.108(4) 0.077(4) 0.086(4) -0.023(3) 0.040(4) -0.003(3)
C78 0.122(5) 0.075(4) 0.115(6) -0.034(4) 0.049(4) -0.010(4)
C79 0.144(6) 0.070(4) 0.216(10) -0.056(5) 0.092(7) -0.036(4)
C80 0.187(8) 0.110(6) 0.109(6) -0.055(5) 0.059(6) -0.013(5)
C81 0.135(5) 0.044(3) 0.074(4) -0.007(3) 0.025(4) -0.005(3)
C82 0.152(6) 0.058(4) 0.094(5) -0.007(3) 0.012(4) 0.019(4)

_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 C35 1.292(9) . ?
O1 C36 1.460(9) . ?
O2 C35 1.227(9) . ?
O3 C3 1.370(8) . ?
O3 C37 1.446(11) . ?
O4 C5 1.382(7) . ?
O4 C42 1.444(6) . ?
O5 C7 1.256(7) . ?
O6 C9 1.395(7) . ?
O6 C47 1.414(9) . ?
O10 C11 1.383(7) . ?
O10 C53 1.409(8) . ?
O11 C14 1.220(6) . ?
O12 C16 1.372(6) . ?
O12 C54 1.433(6) . ?
O13 C18 1.363(6) . ?
O13 C59 1.430(6) . ?
O14 C21 1.233(6) . ?
O15 C23 1.373(7) . ?
O15 C64 1.449(9) . ?
O19 C25 1.384(6) . ?
O19 C70 1.418(9) . ?
O20 C28 1.252(6) . ?
O21 C30 1.369(7) . ?
O21 C71 1.425(8) . ?
O22 C32 1.360(7) . ?
O22 C76 1.436(7) . ?
O23 C81 1.196(7) . ?
O24 C81 1.344(8) . ?
O24 C82 1.421(8) . ?
N1 C7 1.353(8) . ?
N1 C8 1.398(7) . ?
N1 H1A 0.8600 . ?
N3 C14 1.348(6) . ?
N3 C12 1.426(7) . ?
N3 H3A 0.8600 . ?
N4 C21 1.375(6) . ?
N4 C22 1.375(7) . ?
N4 H4A 0.8600 . ?
N6 C28 1.341(7) . ?
N6 C26 1.424(7) . ?
N6 H6A 0.8600 . ?
C1 C2 1.380(9) . ?
C1 C6 1.421(9) . ?
C1 H1B 0.9300 . ?
C2 C3 1.412(10) . ?
C2 C35 1.434(11) . ?
C3 C4 1.370(10) . ?
C4 C5 1.381(9) . ?
C4 H4B 0.9300 . ?
C5 C6 1.399(8) . ?
C6 C7 1.468(8) . ?
C8 C13 1.388(8) . ?
C8 C9 1.405(8) . ?
C9 C10 1.382(9) . ?
C10 C11 1.378(8) . ?
C10 C48 1.539(8) . ?
C11 C12 1.395(8) . ?
C12 C13 1.377(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.509(7) . ?
C15 C20 1.385(7) . ?
C15 C16 1.407(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.371(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.410(7) . ?
C19 C20 1.387(6) . ?
C19 C21 1.478(7) . ?
C20 H20A 0.9300 . ?
C22 C27 1.385(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.370(8) . ?
C24 C25 1.414(8) . ?
C24 C65 1.482(9) . ?
C25 C26 1.385(8) . ?
C26 C27 1.374(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.485(8) . ?
C29 C34 1.401(8) . ?
C29 C30 1.412(8) . ?
C30 C31 1.374(8) . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.404(8) . ?
C33 C34 1.361(8) . ?
C33 C81 1.483(8) . ?
C34 H34A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.516(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39X 1.37(2) . ?
C38 C39 1.501(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9699 . ?
C38 H38C 0.9599 . ?
C38 H38D 0.9600 . ?
C39 C41 1.482(16) . ?
C39 C40 1.497(14) . ?
C39 H38D 0.5711 . ?
C39 H39A 0.9799 . ?
C40 H40A 0.9602 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9598 . ?
C40 H40F 1.1483 . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39X C40X 1.480(17) . ?
C39X C41X 1.484(18) . ?
C39X H38B 0.4045 . ?
C39X H39B 0.9601 . ?
C40X H40C 1.1245 . ?
C40X H40D 0.9599 . ?
C40X H40E 0.9602 . ?
C40X H40F 0.9600 . ?
C41X H41D 0.9600 . ?
C41X H41E 0.9601 . ?
C41X H41F 0.9598 . ?
C42 C43 1.501(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.513(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C46 1.470(15) . ?
C44 C45 1.506(12) . ?
C44 H44A 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.516(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.591(15) . ?
C55 C56X 1.620(18) . ?
C55 H55A 0.9698 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9598 . ?
C55 H55D 0.9600 . ?
C56 C58 1.478(17) . ?
C56 C57 1.490(16) . ?
C56 H55D 1.2414 . ?
C56 H56A 0.9800 . ?
C56 H58F 0.9911 . ?
C57 H57A 0.9597 . ?
C57 H57B 0.9601 . ?
C57 H57C 0.9600 . ?
C57 H57E 1.2038 . ?
C58 H58A 0.9601 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9599 . ?
C58 H58D 0.8581 . ?
C58 H58E 1.0198 . ?
C58 H58F 1.0652 . ?
C56X C57X 1.453(18) . ?
C56X C58X 1.465(19) . ?
C56X H55A 1.3120 . ?
C56X H58C 1.0979 . ?
C56X H56B 0.9600 . ?
C57X C57X 1.82(5) 2_756 ?
C57X H57B 1.3861 . ?
C57X H57D 0.9600 . ?
C57X H57E 0.9600 . ?
C57X H57F 0.9600 . ?
C58X H58A 0.9632 . ?
C58X H58B 0.9680 . ?
C58X H58C 1.0814 . ?
C58X H58D 0.9599 . ?
C58X H58E 0.9600 . ?
C58X H58F 0.9600 . ?
C59 C60 1.519(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61X 1.489(10) . ?
C60 C61 1.530(14) . ?
C60 H60A 0.9701 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9601 . ?
C60 H60D 0.9600 . ?
C61 C63 1.473(19) . ?
C61 C62 1.479(18) . ?
C61 H60D 1.0474 . ?
C61 H61A 0.9800 . ?
C61 H63E 0.7819 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9601 . ?
C62 H62E 1.2578 . ?
C62 H62F 0.9524 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9599 . ?
C63 H63D 0.7688 . ?
C63 H63E 1.1943 . ?
C63 H63F 0.8999 . ?
C61X C63X 1.47(2) . ?
C61X C62X 1.466(19) . ?
C61X H60B 1.4966 . ?
C61X H61B 0.9600 . ?
C62X H62A 1.3919 . ?
C62X H62C 0.6801 . ?
C62X H62D 0.9600 . ?
C62X H62E 0.9600 . ?
C62X H62F 0.9599 . ?
C63X H63A 1.0899 . ?
C63X H63B 1.1187 . ?
C63X H63C 1.0723 . ?
C63X H63D 0.9600 . ?
C63X H63E 0.9601 . ?
C63X H63F 0.9601 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O7 C48 1.190(8) . ?
N2 C48 1.333(9) . ?
N2 C49 1.456(9) . ?
N2 H2A 0.8600 . ?
C49 C50 1.25(2) . ?
C49 C50X 1.426(17) . ?
C49 C52X 1.61(2) . ?
C49 C52 1.76(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9600 . ?
O8 C50 1.23(2) . ?
O8 H52D 0.7683 . ?
O9 C50 1.295(9) . ?
O9 C51 1.415(19) . ?
O9 H52E 1.3429 . ?
O9 H52F 0.2432 . ?
C50 H52D 0.9429 . ?
C50 H52E 1.2933 . ?
C50 H52F 1.3495 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 H52F 1.4102 . ?
C52 H52A 0.9602 . ?
C52 H52B 0.9601 . ?
C52 H52C 0.9600 . ?
O8X C50X 1.190(17) . ?
O8X H52A 0.6694 . ?
O9X C50X 1.320(8) . ?
O9X C51X 1.440(14) . ?
O9X H52B 1.3556 . ?
O9X H52C 0.3640 . ?
C50X H52A 0.9623 . ?
C50X H52B 1.1461 . ?
C50X H52C 1.3280 . ?
C51X H52C 1.3893 . ?
C51X H51D 0.9599 . ?
C51X H51E 0.9601 . ?
C51X H51F 0.9600 . ?
C52X H52D 0.9600 . ?
C52X H52E 0.9601 . ?
C52X H52F 0.9601 . ?
O16 C65 1.231(10) . ?
O17 C67 1.41(3) . ?
O18 C68 1.309(10) . ?
O18 C67 1.33(3) . ?
N5 C65 1.260(11) . ?
N5 C66 1.443(12) . ?
N5 H5A 0.8600 . ?
C66 C67 1.101(19) . ?
C66 C69 1.70(2) . ?
C66 H66A 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.523(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.213(15) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.477(17) . ?
C73 C75 1.544(15) . ?
C73 H73A 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.490(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.521(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C80 1.510(11) . ?
C78 C79 1.543(11) . ?
C78 H78A 0.9800 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C83 H83A 0.9300 . ?
C84 C85 1.3900 . ?
C84 C89 1.499(10) . ?
C85 C86 1.3900 . ?
C85 H85A 0.9300 . ?
C86 C87 1.3900 . ?
C86 H86A 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87A 0.9300 . ?
C88 H88A 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 O1 C36 118.8(6) . . ?
C3 O3 C37 119.8(7) . . ?
C5 O4 C42 119.4(5) . . ?
C9 O6 C47 112.7(5) . . ?
C11 O10 C53 121.2(5) . . ?
C16 O12 C54 121.0(4) . . ?
C18 O13 C59 120.6(4) . . ?
C23 O15 C64 114.2(6) . . ?
C25 O19 C70 111.5(5) . . ?
C30 O21 C71 119.5(5) . . ?
C32 O22 C76 120.4(4) . . ?
C81 O24 C82 115.0(5) . . ?
C7 N1 C8 128.7(5) . . ?
C7 N1 H1A 115.6 . . ?
C8 N1 H1A 115.6 . . ?
C14 N3 C12 128.7(4) . . ?
C14 N3 H3A 115.7 . . ?
C12 N3 H3A 115.7 . . ?
C21 N4 C22 128.4(5) . . ?
C21 N4 H4A 115.8 . . ?
C22 N4 H4A 115.8 . . ?
C28 N6 C26 127.7(5) . . ?
C28 N6 H6A 116.2 . . ?
C26 N6 H6A 116.2 . . ?
C2 C1 C6 124.8(6) . . ?
C2 C1 H1B 117.6 . . ?
C6 C1 H1B 117.6 . . ?
C1 C2 C3 116.7(6) . . ?
C1 C2 C35 121.2(7) . . ?
C3 C2 C35 122.1(6) . . ?
O3 C3 C4 122.9(6) . . ?
O3 C3 C2 116.1(7) . . ?
C4 C3 C2 121.0(6) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4B 119.9 . . ?
C5 C4 H4B 119.9 . . ?
C4 C5 O4 122.2(5) . . ?
C4 C5 C6 122.8(6) . . ?
O4 C5 C6 115.0(5) . . ?
C5 C6 C1 114.4(6) . . ?
C5 C6 C7 129.4(6) . . ?
C1 C6 C7 116.1(5) . . ?
O5 C7 N1 121.5(5) . . ?
O5 C7 C6 120.4(5) . . ?
N1 C7 C6 118.0(5) . . ?
C13 C8 N1 125.2(5) . . ?
C13 C8 C9 119.1(5) . . ?
N1 C8 C9 115.6(5) . . ?
C10 C9 O6 121.0(5) . . ?
C10 C9 C8 120.8(5) . . ?
O6 C9 C8 118.0(5) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 C48 124.3(6) . . ?
C9 C10 C48 116.3(5) . . ?
C10 C11 O10 123.8(5) . . ?
C10 C11 C12 120.1(5) . . ?
O10 C11 C12 116.1(5) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 N3 123.8(5) . . ?
C11 C12 N3 115.6(5) . . ?
C12 C13 C8 119.8(5) . . ?
C12 C13 H13A 120.1 . . ?
C8 C13 H13A 120.1 . . ?
O11 C14 N3 124.1(5) . . ?
O11 C14 C15 118.9(4) . . ?
N3 C14 C15 116.9(4) . . ?
C20 C15 C16 116.7(4) . . ?
C20 C15 C14 116.7(4) . . ?
C16 C15 C14 126.6(4) . . ?
O12 C16 C17 122.2(4) . . ?
O12 C16 C15 117.7(4) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
O13 C18 C17 121.9(4) . . ?
O13 C18 C19 117.2(4) . . ?
C17 C18 C19 120.9(4) . . ?
C20 C19 C18 116.2(4) . . ?
C20 C19 C21 115.8(4) . . ?
C18 C19 C21 128.0(4) . . ?
C15 C20 C19 124.9(4) . . ?
C15 C20 H20A 117.6 . . ?
C19 C20 H20A 117.6 . . ?
O14 C21 N4 120.1(5) . . ?
O14 C21 C19 121.9(4) . . ?
N4 C21 C19 118.0(4) . . ?
N4 C22 C27 124.4(5) . . ?
N4 C22 C23 117.3(5) . . ?
C27 C22 C23 118.3(5) . . ?
C24 C23 O15 120.9(5) . . ?
C24 C23 C22 121.2(5) . . ?
O15 C23 C22 117.5(5) . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 C65 119.0(5) . . ?
C25 C24 C65 122.1(5) . . ?
O19 C25 C26 119.0(5) . . ?
O19 C25 C24 120.8(5) . . ?
C26 C25 C24 120.0(5) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 N6 124.3(5) . . ?
C25 C26 N6 115.8(5) . . ?
C26 C27 C22 121.6(5) . . ?
C26 C27 H27A 119.2 . . ?
C22 C27 H27A 119.2 . . ?
O20 C28 N6 121.6(5) . . ?
O20 C28 C29 120.0(5) . . ?
N6 C28 C29 118.3(5) . . ?
C34 C29 C30 115.2(5) . . ?
C34 C29 C28 116.3(5) . . ?
C30 C29 C28 128.2(5) . . ?
O21 C30 C31 121.6(5) . . ?
O21 C30 C29 117.3(5) . . ?
C31 C30 C29 121.1(5) . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
O22 C32 C31 122.7(5) . . ?
O22 C32 C33 118.3(5) . . ?
C31 C32 C33 119.0(5) . . ?
C34 C33 C32 117.9(5) . . ?
C34 C33 C81 121.7(5) . . ?
C32 C33 C81 120.4(5) . . ?
C33 C34 C29 125.4(5) . . ?
C33 C34 H34A 117.3 . . ?
C29 C34 H34A 117.3 . . ?
O2 C35 O1 118.6(8) . . ?
O2 C35 C2 127.6(8) . . ?
O1 C35 C2 113.5(6) . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 102.9(9) . . ?
O3 C37 H37A 111.2 . . ?
C38 C37 H37A 111.2 . . ?
O3 C37 H37B 111.2 . . ?
C38 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C39X C38 C39 103.5(12) . . ?
C39X C38 C37 111.8(12) . . ?
C39 C38 C37 118.0(9) . . ?
C39X C38 H38A 108.0 . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38A 107.2 . . ?
C39X C38 H38B 4.3 . . ?
C39 C38 H38B 107.7 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.0 . . ?
C39X C38 H38C 109.2 . . ?
C39 C38 H38C 104.6 . . ?
C37 C38 H38C 109.2 . . ?
H38A C38 H38C 3.4 . . ?
H38B C38 H38C 108.5 . . ?
C39X C38 H38D 109.1 . . ?
C39 C38 H38D 8.8 . . ?
C37 C38 H38D 109.3 . . ?
H38A C38 H38D 111.5 . . ?
H38B C38 H38D 113.1 . . ?
H38C C38 H38D 108.2 . . ?
C41 C39 C40 111.2(12) . . ?
C41 C39 C38 103.1(12) . . ?
C40 C39 C38 112.7(12) . . ?
C41 C39 H38D 96.2 . . ?
C40 C39 H38D 127.6 . . ?
C38 C39 H38D 14.9 . . ?
C41 C39 H39A 109.9 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 110.0 . . ?
H38D C39 H39A 100.8 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.2 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40F 90.6 . . ?
H40A C40 H40F 118.6 . . ?
H40B C40 H40F 117.0 . . ?
H40C C40 H40F 18.7 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39X C40X 97.7(16) . . ?
C38 C39X C41X 124(2) . . ?
C40X C39X C41X 112.8(17) . . ?
C38 C39X H38B 10.3 . . ?
C40X C39X H38B 106.1 . . ?
C41X C39X H38B 123.4 . . ?
C38 C39X H39B 106.6 . . ?
C40X C39X H39B 106.6 . . ?
C41X C39X H39B 107.8 . . ?
H38B C39X H39B 98.2 . . ?
C39X C40X H40C 126.9 . . ?
C39X C40X H40D 109.5 . . ?
H40C C40X H40D 93.7 . . ?
C39X C40X H40E 109.8 . . ?
H40C C40X H40E 105.8 . . ?
H40D C40X H40E 109.5 . . ?
C39X C40X H40F 109.1 . . ?
H40C C40X H40F 19.5 . . ?
H40D C40X H40F 109.5 . . ?
H40E C40X H40F 109.5 . . ?
C39X C41X H41D 110.5 . . ?
C39X C41X H41E 110.2 . . ?
H41D C41X H41E 109.5 . . ?
C39X C41X H41F 107.7 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
O4 C42 C43 113.7(5) . . ?
O4 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
O4 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 114.3(6) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C46 C44 C45 111.2(9) . . ?
C46 C44 C43 113.1(8) . . ?
C45 C44 C43 111.4(9) . . ?
C46 C44 H44A 106.9 . . ?
C45 C44 H44A 106.9 . . ?
C43 C44 H44A 106.9 . . ?
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 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C54 C55 110.3(6) . . ?
O12 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
O12 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 110.3(8) . . ?
C54 C55 C56X 105.1(8) . . ?
C56 C55 C56X 61.7(8) . . ?
C54 C55 H55A 110.7 . . ?
C56 C55 H55A 109.8 . . ?
C56X C55 H55A 54.1 . . ?
C54 C55 H55B 108.7 . . ?
C56 C55 H55B 109.1 . . ?
C56X C55 H55B 145.9 . . ?
H55A C55 H55B 108.2 . . ?
C54 C55 H55C 110.7 . . ?
C56 C55 H55C 138.7 . . ?
C56X C55 H55C 111.2 . . ?
H55A C55 H55C 58.8 . . ?
H55B C55 H55C 51.9 . . ?
C54 C55 H55D 109.7 . . ?
C56 C55 H55D 51.2 . . ?
C56X C55 H55D 111.3 . . ?
H55A C55 H55D 139.4 . . ?
H55B C55 H55D 60.8 . . ?
H55C C55 H55D 108.8 . . ?
C58 C56 C57 109.4(14) . . ?
C58 C56 C55 106.2(9) . . ?
C57 C56 C55 116.6(14) . . ?
C58 C56 H55D 141.9 . . ?
C57 C56 H55D 100.3 . . ?
C55 C56 H55D 37.1 . . ?
C58 C56 H56A 108.8 . . ?
C57 C56 H56A 107.0 . . ?
C55 C56 H56A 108.7 . . ?
H55D C56 H56A 83.7 . . ?
C58 C56 H58F 46.1 . . ?
C57 C56 H58F 78.6 . . ?
C55 C56 H58F 152.2 . . ?
H55D C56 H58F 169.6 . . ?
H56A C56 H58F 86.7 . . ?
C56 C57 H57A 110.1 . . ?
C56 C57 H57B 107.7 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 110.6 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57E 85.6 . . ?
H57A C57 H57E 144.3 . . ?
H57B C57 H57E 35.2 . . ?
H57C C57 H57E 93.2 . . ?
C56 C58 H58A 110.0 . . ?
C56 C58 H58B 108.9 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C58 H58D 147.2 . . ?
H58A C58 H58D 46.5 . . ?
H58B C58 H58D 101.7 . . ?
H58C C58 H58D 69.6 . . ?
C56 C58 H58E 89.6 . . ?
H58A C58 H58E 96.8 . . ?
H58B C58 H58E 29.6 . . ?
H58C C58 H58E 138.7 . . ?
H58D C58 H58E 112.9 . . ?
C56 C58 H58F 42.1 . . ?
H58A C58 H58F 68.0 . . ?
H58B C58 H58F 126.9 . . ?
H58C C58 H58F 121.5 . . ?
H58D C58 H58F 108.7 . . ?
H58E C58 H58F 97.5 . . ?
C57X C56X C58X 115(2) . . ?
C57X C56X C55 88.3(19) . . ?
C58X C56X C55 102(2) . . ?
C57X C56X H55A 73.2 . . ?
C58X C56X H55A 138.8 . . ?
C55 C56X H55A 36.8 . . ?
C57X C56X H58C 99.9 . . ?
C58X C56X H58C 47.3 . . ?
C55 C56X H58C 148.9 . . ?
H55A C56X H58C 172.1 . . ?
C57X C56X H56B 117.1 . . ?
C58X C56X H56B 114.3 . . ?
C55 C56X H56B 116.2 . . ?
H55A C56X H56B 93.1 . . ?
H58C C56X H56B 86.7 . . ?
C56X C57X C57X 148(3) . 2_756 ?
C56X C57X H57B 109.7 . . ?
C57X C57X H57B 101.3 2_756 . ?
C56X C57X H57D 106.3 . . ?
C57X C57X H57D 82.9 2_756 . ?
H57B C57X H57D 84.3 . . ?
C56X C57X H57E 111.2 . . ?
C57X C57X H57E 93.2 2_756 . ?
H57B C57X H57E 27.5 . . ?
H57D C57X H57E 109.5 . . ?
C56X C57X H57F 110.9 . . ?
C57X C57X H57F 39.0 2_756 . ?
H57B C57X H57F 130.6 . . ?
H57D C57X H57F 109.5 . . ?
H57E C57X H57F 109.5 . . ?
C56X C58X H58A 145.1 . . ?
C56X C58X H58B 93.0 . . ?
H58A C58X H58B 108.5 . . ?
C56X C58X H58C 48.3 . . ?
H58A C58X H58C 100.0 . . ?
H58B C58X H58C 99.6 . . ?
C56X C58X H58D 109.1 . . ?
H58A C58X H58D 44.2 . . ?
H58B C58X H58D 94.1 . . ?
H58C C58X H58D 61.0 . . ?
C56X C58X H58E 111.1 . . ?
H58A C58X H58E 100.7 . . ?
H58B C58X H58E 30.6 . . ?
H58C C58X H58E 130.2 . . ?
H58D C58X H58E 109.5 . . ?
C56X C58X H58F 108.2 . . ?
H58A C58X H58F 72.4 . . ?
H58B C58X H58F 140.0 . . ?
H58C C58X H58F 119.9 . . ?
H58D C58X H58F 109.5 . . ?
H58E C58X H58F 109.5 . . ?
O13 C59 C60 112.5(6) . . ?
O13 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
O13 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C61X C60 C59 118.0(12) . . ?
C61X C60 C61 47.3(14) . . ?
C59 C60 C61 114.1(10) . . ?
C61X C60 H60A 135.8 . . ?
C59 C60 H60A 105.0 . . ?
C61 C60 H60A 106.5 . . ?
C61X C60 H60B 71.4 . . ?
C59 C60 H60B 107.3 . . ?
C61 C60 H60B 116.4 . . ?
H60A C60 H60B 106.6 . . ?
C61X C60 H60C 123.9 . . ?
C59 C60 H60C 107.5 . . ?
C61 C60 H60C 134.5 . . ?
H60A C60 H60C 43.0 . . ?
H60B C60 H60C 64.8 . . ?
C61X C60 H60D 88.5 . . ?
C59 C60 H60D 108.0 . . ?
C61 C60 H60D 42.5 . . ?
H60A C60 H60D 67.7 . . ?
H60B C60 H60D 144.4 . . ?
H60C C60 H60D 107.6 . . ?
C63 C61 C62 110.8(16) . . ?
C63 C61 C60 114.7(11) . . ?
C62 C61 C60 115.6(18) . . ?
C63 C61 H60D 138.7 . . ?
C62 C61 H60D 110.1 . . ?
C60 C61 H60D 38.3 . . ?
C63 C61 H61A 107.7 . . ?
C62 C61 H61A 98.1 . . ?
C60 C61 H61A 108.4 . . ?
H60D C61 H61A 71.9 . . ?
C63 C61 H63E 54.0 . . ?
C62 C61 H63E 110.7 . . ?
C60 C61 H63E 132.6 . . ?
H60D C61 H63E 114.9 . . ?
H61A C61 H63E 53.9 . . ?
C61 C62 H62A 113.4 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 106.6 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62E 121.0 . . ?
H62A C62 H62E 103.5 . . ?
H62B C62 H62E 100.1 . . ?
H62C C62 H62E 14.7 . . ?
C61 C62 H62F 98.0 . . ?
H62A C62 H62F 32.6 . . ?
H62B C62 H62F 141.6 . . ?
H62C C62 H62F 88.4 . . ?
H62E C62 H62F 89.2 . . ?
C61 C63 H63A 102.8 . . ?
C61 C63 H63B 116.8 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 108.6 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C63 H63D 116.7 . . ?
H63A C63 H63D 14.6 . . ?
H63B C63 H63D 97.8 . . ?
H63C C63 H63D 106.8 . . ?
C61 C63 H63E 32.0 . . ?
H63A C63 H63E 89.6 . . ?
H63B C63 H63E 148.3 . . ?
H63C C63 H63E 86.2 . . ?
H63D C63 H63E 103.9 . . ?
C61 C63 H63F 98.5 . . ?
H63A C63 H63F 147.5 . . ?
H63B C63 H63F 81.6 . . ?
H63C C63 H63F 39.5 . . ?
H63D C63 H63F 139.8 . . ?
H63E C63 H63F 95.9 . . ?
C63X C61X C62X 115(2) . . ?
C63X C61X C60 102.5(12) . . ?
C62X C61X C60 102.6(12) . . ?
C63X C61X H60B 137.1 . . ?
C62X C61X H60B 94.8 . . ?
C60 C61X H60B 37.9 . . ?
C63X C61X H61B 102.7 . . ?
C62X C61X H61B 127.2 . . ?
C60 C61X H61B 104.4 . . ?
H60B C61X H61B 80.5 . . ?
C61X C62X H62A 118.1 . . ?
C61X C62X H62C 99.9 . . ?
H62A C62X H62C 91.7 . . ?
C61X C62X H62D 98.4 . . ?
H62A C62X H62D 120.9 . . ?
H62C C62X H62D 127.7 . . ?
C61X C62X H62E 116.5 . . ?
H62A C62X H62E 94.4 . . ?
H62C C62X H62E 21.3 . . ?
H62D C62X H62E 109.5 . . ?
C61X C62X H62F 112.8 . . ?
H62A C62X H62F 15.8 . . ?
H62C C62X H62F 107.5 . . ?
H62D C62X H62F 109.5 . . ?
H62E C62X H62F 109.5 . . ?
C61X C63X H63A 120.5 . . ?
C61X C63X H63B 77.8 . . ?
H63A C63X H63B 90.4 . . ?
C61X C63X H63C 144.5 . . ?
H63A C63X H63C 92.9 . . ?
H63B C63X H63C 91.3 . . ?
C61X C63X H63D 123.0 . . ?
H63A C63X H63D 14.6 . . ?
H63B C63X H63D 77.6 . . ?
H63C C63X H63D 86.3 . . ?
C61X C63X H63E 94.4 . . ?
H63A C63X H63E 96.1 . . ?
H63B C63X H63E 171.6 . . ?
H63C C63X H63E 93.5 . . ?
H63D C63X H63E 109.5 . . ?
C61X C63X H63F 109.7 . . ?
H63A C63X H63F 121.1 . . ?
H63B C63X H63F 71.1 . . ?
H63C C63X H63F 35.7 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
O15 C64 H64A 109.5 . . ?
O15 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O15 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 N2 C49 119.7(7) . . ?
C48 N2 H2A 120.2 . . ?
C49 N2 H2A 120.2 . . ?
O7 C48 N2 124.0(6) . . ?
O7 C48 C10 122.3(7) . . ?
N2 C48 C10 113.6(6) . . ?
C50 C49 C50X 106.2(11) . . ?
C50 C49 N2 124.5(14) . . ?
C50X C49 N2 113.5(8) . . ?
C50 C49 C52X 15.5(14) . . ?
C50X C49 C52X 117.0(11) . . ?
N2 C49 C52X 109.0(10) . . ?
C50 C49 C52 115.9(14) . . ?
C50X C49 C52 10.1(12) . . ?
N2 C49 C52 104.3(10) . . ?
C52X C49 C52 125.9(17) . . ?
C50 C49 H49A 106.5 . . ?
C50X C49 H49A 99.6 . . ?
N2 C49 H49A 103.4 . . ?
C52X C49 H49A 113.2 . . ?
C52 C49 H49A 98.4 . . ?
C50 C49 H49B 97.1 . . ?
C50X C49 H49B 105.8 . . ?
N2 C49 H49B 107.2 . . ?
C52X C49 H49B 103.3 . . ?
C52 C49 H49B 105.9 . . ?
H49A C49 H49B 9.9 . . ?
C50 O8 H52D 50.0 . . ?
C50 O9 C51 113(2) . . ?
C50 O9 H52E 58.7 . . ?
C51 O9 H52E 100.1 . . ?
C50 O9 H52F 97.7 . . ?
C51 O9 H52F 83.8 . . ?
H52E O9 H52F 155.8 . . ?
O8 C50 C49 127.8(19) . . ?
O8 C50 O9 118(2) . . ?
C49 C50 O9 113.3(14) . . ?
O8 C50 H52D 38.6 . . ?
C49 C50 H52D 159.0 . . ?
O9 C50 H52D 85.2 . . ?
O8 C50 H52E 85.4 . . ?
C49 C50 H52E 109.3 . . ?
O9 C50 H52E 62.5 . . ?
H52D C50 H52E 87.6 . . ?
O8 C50 H52F 120.1 . . ?
C49 C50 H52F 112.1 . . ?
O9 C50 H52F 10.3 . . ?
H52D C50 H52F 84.3 . . ?
H52E C50 H52F 72.7 . . ?
O9 C51 H51A 108.4 . . ?
O9 C51 H51B 110.4 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.7 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O9 C51 H52F 9.9 . . ?
H51A C51 H52F 108.0 . . ?
H51B C51 H52F 118.9 . . ?
H51C C51 H52F 101.1 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 104.1 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 114.6 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50X O8X H52A 54.0 . . ?
C50X O9X C51X 118.0(11) . . ?
C50X O9X H52B 50.7 . . ?
C51X O9X H52B 92.8 . . ?
C50X O9X H52C 83.4 . . ?
C51X O9X H52C 74.7 . . ?
H52B O9X H52C 119.6 . . ?
O8X C50X O9X 120.6(13) . . ?
O8X C50X C49 128.5(10) . . ?
O9X C50X C49 110.9(11) . . ?
O8X C50X H52A 34.2 . . ?
O9X C50X H52A 96.2 . . ?
C49 C50X H52A 143.3 . . ?
O8X C50X H52B 84.8 . . ?
O9X C50X H52B 66.3 . . ?
C49 C50X H52B 117.4 . . ?
H52A C50X H52B 95.7 . . ?
O8X C50X H52C 114.1 . . ?
O9X C50X H52C 15.8 . . ?
C49 C50X H52C 115.6 . . ?
H52A C50X H52C 84.8 . . ?
H52B C50X H52C 78.3 . . ?
O9X C51X H52C 14.6 . . ?
O9X C51X H51D 109.1 . . ?
H52C C51X H51D 112.0 . . ?
O9X C51X H51E 110.0 . . ?
H52C C51X H51E 120.0 . . ?
H51D C51X H51E 109.5 . . ?
O9X C51X H51F 109.4 . . ?
H52C C51X H51F 95.2 . . ?
H51D C51X H51F 109.5 . . ?
H51E C51X H51F 109.5 . . ?
C49 C52X H52D 111.7 . . ?
C49 C52X H52E 104.9 . . ?
H52D C52X H52E 109.5 . . ?
C49 C52X H52F 111.7 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C68 O18 C67 121(2) . . ?
C65 N5 C66 118.4(9) . . ?
C65 N5 H5A 120.8 . . ?
C66 N5 H5A 120.8 . . ?
O16 C65 N5 121.8(8) . . ?
O16 C65 C24 124.0(10) . . ?
N5 C65 C24 114.2(8) . . ?
C67 C66 N5 124.3(16) . . ?
C67 C66 C69 101.4(18) . . ?
N5 C66 C69 100.7(10) . . ?
C67 C66 H66A 109.7 . . ?
N5 C66 H66A 109.7 . . ?
C69 C66 H66A 109.7 . . ?
C66 C67 O18 112(2) . . ?
C66 C67 O17 112(2) . . ?
O18 C67 O17 93.4(18) . . ?
O18 C68 H68A 109.5 . . ?
O18 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O18 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O19 C70 H70A 109.5 . . ?
O19 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O19 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O21 C71 C72 104.5(7) . . ?
O21 C71 H71A 110.9 . . ?
C72 C71 H71A 110.9 . . ?
O21 C71 H71B 110.9 . . ?
C72 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
C73 C72 C71 127.8(10) . . ?
C73 C72 H72A 105.3 . . ?
C71 C72 H72A 105.3 . . ?
C73 C72 H72B 105.4 . . ?
C71 C72 H72B 105.4 . . ?
H72A C72 H72B 106.0 . . ?
C72 C73 C74 128.5(11) . . ?
C72 C73 C75 115.7(13) . . ?
C74 C73 C75 114.3(10) . . ?
C72 C73 H73A 94.0 . . ?
C74 C73 H73A 94.0 . . ?
C75 C73 H73A 94.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O22 C76 C77 105.9(5) . . ?
O22 C76 H76A 110.5 . . ?
C77 C76 H76A 110.5 . . ?
O22 C76 H76B 110.5 . . ?
C77 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
C76 C77 C78 114.9(6) . . ?
C76 C77 H77A 108.5 . . ?
C78 C77 H77A 108.5 . . ?
C76 C77 H77B 108.5 . . ?
C78 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C80 C78 C77 110.8(7) . . ?
C80 C78 C79 111.6(7) . . ?
C77 C78 C79 111.2(6) . . ?
C80 C78 H78A 107.7 . . ?
C77 C78 H78A 107.7 . . ?
C79 C78 H78A 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O23 C81 O24 122.1(6) . . ?
O23 C81 C33 126.6(6) . . ?
O24 C81 C33 111.3(6) . . ?
O24 C82 H82A 109.5 . . ?
O24 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O24 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C88 C83 H83A 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 C89 124(4) . . ?
C85 C84 C89 116(4) . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C83 C88 H88A 120.0 . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -5.5(11) . . . . ?
C6 C1 C2 C35 177.0(8) . . . . ?
C37 O3 C3 C4 -14.9(12) . . . . ?
C37 O3 C3 C2 165.9(7) . . . . ?
C1 C2 C3 O3 -176.6(7) . . . . ?
C35 C2 C3 O3 0.8(12) . . . . ?
C1 C2 C3 C4 4.1(11) . . . . ?
C35 C2 C3 C4 -178.5(8) . . . . ?
O3 C3 C4 C5 -179.8(7) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 O4 178.8(7) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C42 O4 C5 C4 -4.5(9) . . . . ?
C42 O4 C5 C6 176.3(6) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
O4 C5 C6 C1 -180.0(6) . . . . ?
C4 C5 C6 C7 -177.1(7) . . . . ?
O4 C5 C6 C7 2.1(11) . . . . ?
C2 C1 C6 C5 3.1(11) . . . . ?
C2 C1 C6 C7 -178.7(7) . . . . ?
C8 N1 C7 O5 -2.7(12) . . . . ?
C8 N1 C7 C6 174.6(6) . . . . ?
C5 C6 C7 O5 172.9(7) . . . . ?
C1 C6 C7 O5 -4.9(11) . . . . ?
C5 C6 C7 N1 -4.4(12) . . . . ?
C1 C6 C7 N1 177.8(7) . . . . ?
C7 N1 C8 C13 7.6(12) . . . . ?
C7 N1 C8 C9 -169.5(7) . . . . ?
C47 O6 C9 C10 -88.4(8) . . . . ?
C47 O6 C9 C8 97.6(7) . . . . ?
C13 C8 C9 C10 2.9(10) . . . . ?
N1 C8 C9 C10 -179.8(6) . . . . ?
C13 C8 C9 O6 176.9(6) . . . . ?
N1 C8 C9 O6 -5.8(9) . . . . ?
O6 C9 C10 C11 -177.8(6) . . . . ?
C8 C9 C10 C11 -4.0(10) . . . . ?
O6 C9 C10 C48 1.8(10) . . . . ?
C8 C9 C10 C48 175.6(6) . . . . ?
C9 C10 C11 O10 179.4(6) . . . . ?
C48 C10 C11 O10 -0.2(11) . . . . ?
C9 C10 C11 C12 1.8(10) . . . . ?
C48 C10 C11 C12 -177.8(6) . . . . ?
C53 O10 C11 C10 45.9(10) . . . . ?
C53 O10 C11 C12 -136.4(7) . . . . ?
C10 C11 C12 C13 1.6(10) . . . . ?
O10 C11 C12 C13 -176.2(6) . . . . ?
C10 C11 C12 N3 -177.2(6) . . . . ?
O10 C11 C12 N3 5.0(8) . . . . ?
C14 N3 C12 C13 7.7(10) . . . . ?
C14 N3 C12 C11 -173.6(6) . . . . ?
C11 C12 C13 C8 -2.7(10) . . . . ?
N3 C12 C13 C8 176.0(6) . . . . ?
N1 C8 C13 C12 -176.6(6) . . . . ?
C9 C8 C13 C12 0.5(10) . . . . ?
C12 N3 C14 O11 4.6(10) . . . . ?
C12 N3 C14 C15 -178.8(5) . . . . ?
O11 C14 C15 C20 6.1(8) . . . . ?
N3 C14 C15 C20 -170.7(5) . . . . ?
O11 C14 C15 C16 -172.4(6) . . . . ?
N3 C14 C15 C16 10.7(8) . . . . ?
C54 O12 C16 C17 -3.2(8) . . . . ?
C54 O12 C16 C15 177.1(5) . . . . ?
C20 C15 C16 O12 179.8(4) . . . . ?
C14 C15 C16 O12 -1.6(8) . . . . ?
C20 C15 C16 C17 0.2(8) . . . . ?
C14 C15 C16 C17 178.7(5) . . . . ?
O12 C16 C17 C18 -179.8(5) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C59 O13 C18 C17 4.7(8) . . . . ?
C59 O13 C18 C19 -175.4(5) . . . . ?
C16 C17 C18 O13 -179.7(5) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
O13 C18 C19 C20 179.6(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
O13 C18 C19 C21 2.5(8) . . . . ?
C17 C18 C19 C21 -177.6(5) . . . . ?
C16 C15 C20 C19 -0.3(8) . . . . ?
C14 C15 C20 C19 -179.0(5) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C21 C19 C20 C15 178.0(5) . . . . ?
C22 N4 C21 O14 7.7(9) . . . . ?
C22 N4 C21 C19 -173.6(6) . . . . ?
C20 C19 C21 O14 -0.4(8) . . . . ?
C18 C19 C21 O14 176.7(5) . . . . ?
C20 C19 C21 N4 -179.1(5) . . . . ?
C18 C19 C21 N4 -1.9(8) . . . . ?
C21 N4 C22 C27 -27.8(10) . . . . ?
C21 N4 C22 C23 152.5(6) . . . . ?
C64 O15 C23 C24 -88.6(8) . . . . ?
C64 O15 C23 C22 98.4(7) . . . . ?
N4 C22 C23 C24 -177.9(7) . . . . ?
C27 C22 C23 C24 2.4(10) . . . . ?
N4 C22 C23 O15 -4.9(9) . . . . ?
C27 C22 C23 O15 175.4(6) . . . . ?
O15 C23 C24 C25 -177.8(6) . . . . ?
C22 C23 C24 C25 -5.0(11) . . . . ?
O15 C23 C24 C65 2.6(11) . . . . ?
C22 C23 C24 C65 175.4(8) . . . . ?
C70 O19 C25 C26 -109.9(8) . . . . ?
C70 O19 C25 C24 75.5(9) . . . . ?
C23 C24 C25 O19 179.6(6) . . . . ?
C65 C24 C25 O19 -0.8(11) . . . . ?
C23 C24 C25 C26 5.0(11) . . . . ?
C65 C24 C25 C26 -175.4(8) . . . . ?
O19 C25 C26 C27 -177.1(6) . . . . ?
C24 C25 C26 C27 -2.4(11) . . . . ?
O19 C25 C26 N6 0.4(9) . . . . ?
C24 C25 C26 N6 175.1(6) . . . . ?
C28 N6 C26 C27 -14.2(11) . . . . ?
C28 N6 C26 C25 168.4(6) . . . . ?
C25 C26 C27 C22 -0.2(11) . . . . ?
N6 C26 C27 C22 -177.5(6) . . . . ?
N4 C22 C27 C26 -179.4(7) . . . . ?
C23 C22 C27 C26 0.3(10) . . . . ?
C26 N6 C28 O20 -5.8(10) . . . . ?
C26 N6 C28 C29 177.7(6) . . . . ?
O20 C28 C29 C34 -0.3(9) . . . . ?
N6 C28 C29 C34 176.3(6) . . . . ?
O20 C28 C29 C30 173.0(7) . . . . ?
N6 C28 C29 C30 -10.4(10) . . . . ?
C71 O21 C30 C31 6.7(10) . . . . ?
C71 O21 C30 C29 -174.3(7) . . . . ?
C34 C29 C30 O21 179.8(6) . . . . ?
C28 C29 C30 O21 6.4(10) . . . . ?
C34 C29 C30 C31 -1.3(10) . . . . ?
C28 C29 C30 C31 -174.7(6) . . . . ?
O21 C30 C31 C32 178.5(6) . . . . ?
C29 C30 C31 C32 -0.4(11) . . . . ?
C76 O22 C32 C31 1.4(10) . . . . ?
C76 O22 C32 C33 -178.4(6) . . . . ?
C30 C31 C32 O22 -179.3(6) . . . . ?
C30 C31 C32 C33 0.4(10) . . . . ?
O22 C32 C33 C34 -179.0(6) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
O22 C32 C33 C81 1.9(10) . . . . ?
C31 C32 C33 C81 -177.9(6) . . . . ?
C32 C33 C34 C29 -3.2(10) . . . . ?
C81 C33 C34 C29 175.9(6) . . . . ?
C30 C29 C34 C33 3.2(10) . . . . ?
C28 C29 C34 C33 177.4(6) . . . . ?
C36 O1 C35 O2 -3.4(14) . . . . ?
C36 O1 C35 C2 -178.0(8) . . . . ?
C1 C2 C35 O2 -160.1(10) . . . . ?
C3 C2 C35 O2 22.5(16) . . . . ?
C1 C2 C35 O1 13.9(12) . . . . ?
C3 C2 C35 O1 -163.5(7) . . . . ?
C3 O3 C37 C38 -178.9(7) . . . . ?
O3 C37 C38 C39X 82.7(14) . . . . ?
O3 C37 C38 C39 -157.5(11) . . . . ?
C39X C38 C39 C41 66.6(17) . . . . ?
C37 C38 C39 C41 -57.5(16) . . . . ?
C39X C38 C39 C40 -53.4(17) . . . . ?
C37 C38 C39 C40 -177.5(12) . . . . ?
C39 C38 C39X C40X 47.1(17) . . . . ?
C37 C38 C39X C40X 175.2(14) . . . . ?
C39 C38 C39X C41X -77(2) . . . . ?
C37 C38 C39X C41X 51(2) . . . . ?
C5 O4 C42 C43 86.3(8) . . . . ?
O4 C42 C43 C44 -177.4(7) . . . . ?
C42 C43 C44 C46 -63.4(9) . . . . ?
C42 C43 C44 C45 170.5(8) . . . . ?
C16 O12 C54 C55 80.7(8) . . . . ?
O12 C54 C55 C56 -146.9(8) . . . . ?
O12 C54 C55 C56X 148.1(8) . . . . ?
C54 C55 C56 C58 -67.7(12) . . . . ?
C56X C55 C56 C58 28.9(11) . . . . ?
C54 C55 C56 C57 170.1(14) . . . . ?
C56X C55 C56 C57 -93.2(17) . . . . ?
C54 C55 C56X C57X -168.5(17) . . . . ?
C56 C55 C56X C57X 86.2(18) . . . . ?
C54 C55 C56X C58X 76(2) . . . . ?
C56 C55 C56X C58X -29(2) . . . . ?
C58X C56X C57X C57X 180(5) . . . 2_756 ?
C55 C56X C57X C57X 77(5) . . . 2_756 ?
C18 O13 C59 C60 -82.9(7) . . . . ?
O13 C59 C60 C61X 144.7(16) . . . . ?
O13 C59 C60 C61 -162.5(9) . . . . ?
C61X C60 C61 C63 59(2) . . . . ?
C59 C60 C61 C63 -48.0(16) . . . . ?
C61X C60 C61 C62 -72(2) . . . . ?
C59 C60 C61 C62 -178.7(17) . . . . ?
C59 C60 C61X C63X 59(3) . . . . ?
C61 C60 C61X C63X -39(2) . . . . ?
C59 C60 C61X C62X 178(2) . . . . ?
C61 C60 C61X C62X 80(3) . . . . ?
C49 N2 C48 O7 -4.7(11) . . . . ?
C49 N2 C48 C10 173.5(6) . . . . ?
C11 C10 C48 O7 -97.7(9) . . . . ?
C9 C10 C48 O7 82.7(9) . . . . ?
C11 C10 C48 N2 84.1(8) . . . . ?
C9 C10 C48 N2 -95.5(7) . . . . ?
C48 N2 C49 C50 74.0(19) . . . . ?
C48 N2 C49 C50X -57.9(13) . . . . ?
C48 N2 C49 C52X 74.4(10) . . . . ?
C48 N2 C49 C52 -62.4(17) . . . . ?
C50X C49 C50 O8 -6(4) . . . . ?
N2 C49 C50 O8 -141(3) . . . . ?
C52X C49 C50 O8 -142(10) . . . . ?
C52 C49 C50 O8 -9(4) . . . . ?
C50X C49 C50 O9 161(2) . . . . ?
N2 C49 C50 O9 26(3) . . . . ?
C52X C49 C50 O9 25(5) . . . . ?
C52 C49 C50 O9 158(2) . . . . ?
C51 O9 C50 O8 -20(4) . . . . ?
C51 O9 C50 C49 172(3) . . . . ?
C51X O9X C50X O8X 1(2) . . . . ?
C51X O9X C50X C49 -179.5(10) . . . . ?
C50 C49 C50X O8X 7(3) . . . . ?
N2 C49 C50X O8X 146.9(15) . . . . ?
C52X C49 C50X O8X 19(2) . . . . ?
C52 C49 C50X O8X 172(10) . . . . ?
C50 C49 C50X O9X -173.1(19) . . . . ?
N2 C49 C50X O9X -32.9(16) . . . . ?
C52X C49 C50X O9X -161.2(12) . . . . ?
C52 C49 C50X O9X -7(9) . . . . ?
C66 N5 C65 O16 -1.8(14) . . . . ?
C66 N5 C65 C24 177.5(8) . . . . ?
C23 C24 C65 O16 76.4(11) . . . . ?
C25 C24 C65 O16 -103.2(9) . . . . ?
C23 C24 C65 N5 -102.9(9) . . . . ?
C25 C24 C65 N5 77.5(10) . . . . ?
C65 N5 C66 C67 137(2) . . . . ?
C65 N5 C66 C69 -111.5(12) . . . . ?
N5 C66 C67 O18 -52(3) . . . . ?
C69 C66 C67 O18 -163(2) . . . . ?
N5 C66 C67 O17 -155.4(17) . . . . ?
C69 C66 C67 O17 93(2) . . . . ?
C68 O18 C67 C66 -149(3) . . . . ?
C68 O18 C67 O17 -33(3) . . . . ?
C30 O21 C71 C72 -173.0(8) . . . . ?
O21 C71 C72 C73 134(2) . . . . ?
C71 C72 C73 C74 -17(4) . . . . ?
C71 C72 C73 C75 177.8(15) . . . . ?
C32 O22 C76 C77 -174.8(6) . . . . ?
O22 C76 C77 C78 -177.9(6) . . . . ?
C76 C77 C78 C80 -165.3(7) . . . . ?
C76 C77 C78 C79 70.0(9) . . . . ?
C82 O24 C81 O23 -1.8(9) . . . . ?
C82 O24 C81 C33 177.5(6) . . . . ?
C34 C33 C81 O23 155.3(7) . . . . ?
C32 C33 C81 O23 -25.6(11) . . . . ?
C34 C33 C81 O24 -24.0(9) . . . . ?
C32 C33 C81 O24 155.2(6) . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C88 C83 C84 C89 180(2) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C89 C84 C85 C86 -180(2) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        60.13
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.161

#===========================================================
#End of CIF