data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Andrea Secchi'
_publ_contact_author_email       ANDREA.SECCHI@UNIPR.IT

_publ_section_title              
;
Monotopic and Heteroditopic Calix[4]arene Receptors
as Hosts for Pyridinium and Viologen Ion Pairs:
a Solution and Solid State Study

;
loop_
_publ_author_name
'Andrea Secchi'
'Arturo Arduini'
'Chiara Massera'
'Luca Pescatori'
'Andrea Pochini'
'Franco Ugozzoli'

# Attachment '1_NMPI___4_PQTS.cif'

#Data for compound 1_NMPI

data_dc3artu
_database_code_depnum_ccdc_archive 'CCDC 725833'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 I N O6'
_chemical_formula_weight         785.68

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P31

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   18.564(1)
_cell_length_b                   18.564(1)
_cell_length_c                   10.127(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3022.4(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28
_cell_measurement_theta_min      20
_cell_measurement_theta_max      40

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    6.601
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'scintil counter'
_diffrn_detector_area_resol_mean '1 keV'
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6271
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.16
_diffrn_reflns_theta_max         69.98
_reflns_number_total             4635
_reflns_number_gt                2719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DIPCHIGE software package 2007'
_computing_cell_refinement       'DIPCHIGE software package 2007'
_computing_data_reduction        DIFAU92
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_publication_material  ?

_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^)+(0.1037P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(8)
_refine_ls_number_reflns         4635
_refine_ls_number_parameters     452
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.021

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
C1A C 0.8168(3) -0.1603(4) 0.0800(11) 0.0635(17) Uani 1 1 d . . .
C1B C 0.5910(4) -0.2743(5) 0.2000(10) 0.0656(17) Uani 1 1 d . . .
C1C C 0.5164(3) -0.3099(4) -0.1654(11) 0.0590(16) Uani 1 1 d . . .
C1D C 0.7413(4) -0.1981(4) -0.2828(11) 0.0644(16) Uani 1 1 d . . .
C1G C 0.672(2) -0.0897(14) -0.042(2) 0.290(17) Uani 1 1 d D . .
H1G1 H 0.6466 -0.1212 -0.1255 0.348 Uiso 1 1 calc R . .
H1G2 H 0.6405 -0.1251 0.0355 0.348 Uiso 1 1 calc R . .
H1G3 H 0.7312 -0.0748 -0.0366 0.348 Uiso 1 1 calc R . .
C1AB C 0.8103(6) -0.2919(6) 0.0813(16) 0.102(3) Uani 1 1 d . . .
H1A1 H 0.8479 -0.2676 0.1593 0.123 Uiso 1 1 calc R . .
H1A2 H 0.8450 -0.2893 0.0040 0.123 Uiso 1 1 calc R . .
C1CD C 0.5203(6) -0.4376(5) -0.1704(16) 0.101(3) Uani 1 1 d . . .
H1C1 H 0.4816 -0.4716 -0.0979 0.121 Uiso 1 1 calc R . .
H1C2 H 0.4872 -0.4480 -0.2532 0.121 Uiso 1 1 calc R . .
C2A C 0.8037(4) -0.1336(5) 0.2056(10) 0.0635(17) Uani 1 1 d . . .
C2B C 0.5180(4) -0.2761(5) 0.1602(11) 0.0695(18) Uani 1 1 d . . .
C2C C 0.5295(4) -0.2707(4) -0.2855(10) 0.0612(16) Uani 1 1 d . . .
C2D C 0.8156(4) -0.1273(4) -0.2427(11) 0.0689(17) Uani 1 1 d . . .
C2G C 0.7046(10) 0.0344(9) 0.0613(10) 0.257(17) Uani 1 1 d D . .
H2G H 0.7393 0.0257 0.1279 0.308 Uiso 1 1 calc R . .
C2AB C 0.7483(7) -0.3791(6) 0.1090(16) 0.113(3) Uani 1 1 d . . .
H2A1 H 0.7011 -0.3976 0.0454 0.136 Uiso 1 1 calc R . .
H2A2 H 0.7742 -0.4145 0.0943 0.136 Uiso 1 1 calc R . .
C2CD C 0.5847(7) -0.4612(6) -0.1897(15) 0.107(3) Uani 1 1 d . . .
H2C1 H 0.6312 -0.4302 -0.1256 0.128 Uiso 1 1 calc R . .
H2C2 H 0.5603 -0.5221 -0.1725 0.128 Uiso 1 1 calc R . .
C3A C 0.8474(5) -0.0486(6) 0.2333(13) 0.088(2) Uani 1 1 d . . .
H3A H 0.8391 -0.0276 0.3196 0.105 Uiso 1 1 calc R . .
C3B C 0.5071(5) -0.2099(6) 0.2006(12) 0.086(2) Uani 1 1 d . . .
H3B H 0.4547 -0.2106 0.1755 0.104 Uiso 1 1 calc R . .
C3C C 0.4858(5) -0.2302(5) -0.3143(12) 0.086(2) Uani 1 1 d . . .
H3C H 0.4952 -0.2013 -0.4013 0.103 Uiso 1 1 calc R . .
C3D C 0.8274(5) -0.0505(5) -0.2808(12) 0.082(2) Uani 1 1 d . . .
H3D H 0.8802 0.0011 -0.2564 0.099 Uiso 1 1 calc R . .
C3G C 0.6938(16) 0.1032(9) 0.0704(12) 0.31(2) Uani 1 1 d D . .
H3G H 0.7095 0.1372 0.1531 0.374 Uiso 1 1 calc R . .
C3AB C 0.6306(6) -0.4443(6) 0.2487(15) 0.105(3) Uani 1 1 d . . .
H3A1 H 0.6181 -0.4863 0.3198 0.126 Uiso 1 1 calc R . .
H3A2 H 0.6089 -0.4748 0.1634 0.126 Uiso 1 1 calc R . .
C3CD C 0.7015(6) -0.4094(6) -0.3335(15) 0.107(3) Uani 1 1 d . . .
H3C1 H 0.7128 -0.4383 -0.4069 0.128 Uiso 1 1 calc R . .
H3C2 H 0.7240 -0.4193 -0.2501 0.128 Uiso 1 1 calc R . .
C4A C 0.9023(5) 0.0066(6) 0.1412(14) 0.093(3) Uani 1 1 d . . .
H4A H 0.9351 0.0672 0.1632 0.112 Uiso 1 1 calc R . .
C4B C 0.5652(5) -0.1447(6) 0.2728(11) 0.078(2) Uani 1 1 d . . .
H4B H 0.5540 -0.1000 0.3041 0.094 Uiso 1 1 calc R . .
C4C C 0.4306(5) -0.2285(6) -0.2277(13) 0.087(2) Uani 1 1 d . . .
H4C H 0.3978 -0.2010 -0.2511 0.104 Uiso 1 1 calc R . .
C4D C 0.7673(5) -0.0437(5) -0.3521(11) 0.079(2) Uani 1 1 d . . .
H4D H 0.7774 0.0121 -0.3807 0.095 Uiso 1 1 calc R . .
C4G C 0.6610(18) 0.1246(11) -0.0363(19) 0.300(18) Uani 1 1 d D . .
H4G H 0.6571 0.1764 -0.0333 0.360 Uiso 1 1 calc R . .
C4AB C 0.5880(6) -0.3960(6) 0.2792(13) 0.092(2) Uani 1 1 d . . .
H4A1 H 0.5272 -0.4348 0.2933 0.110 Uiso 1 1 calc R . .
H4A2 H 0.6118 -0.3626 0.3615 0.110 Uiso 1 1 calc R . .
C4CD C 0.7459(5) -0.3161(5) -0.3620(13) 0.090(2) Uani 1 1 d . . .
H4C1 H 0.8068 -0.2941 -0.3738 0.108 Uiso 1 1 calc R . .
H4C2 H 0.7236 -0.3052 -0.4448 0.108 Uiso 1 1 calc R . .
C5A C 0.9125(4) -0.0205(5) 0.0194(13) 0.084(2) Uani 1 1 d . . .
H5A H 0.9514 0.0209 -0.0464 0.101 Uiso 1 1 calc R . .
C5B C 0.6397(5) -0.1411(5) 0.3022(11) 0.0697(18) Uani 1 1 d . . .
H5B H 0.6840 -0.0911 0.3490 0.084 Uiso 1 1 calc R . .
C5C C 0.4213(4) -0.2663(5) -0.1063(13) 0.085(3) Uani 1 1 d . . .
H5C H 0.3819 -0.2638 -0.0414 0.102 Uiso 1 1 calc R . .
C5D C 0.6942(5) -0.1139(5) -0.3831(11) 0.0715(18) Uani 1 1 d . . .
H5D H 0.6500 -0.1083 -0.4307 0.086 Uiso 1 1 calc R . .
C5G C 0.6335(15) 0.0735(12) -0.1472(12) 0.29(2) Uani 1 1 d D . .
H5G H 0.6161 0.0917 -0.2281 0.347 Uiso 1 1 calc R . .
C6A C 0.8690(4) -0.1054(4) -0.0133(11) 0.0661(18) Uani 1 1 d . . .
C6B C 0.6545(4) -0.2047(4) 0.2685(10) 0.0626(16) Uani 1 1 d . . .
C6C C 0.4636(4) -0.3076(4) -0.0689(11) 0.0675(18) Uani 1 1 d . . .
C6D C 0.6797(4) -0.1926(4) -0.3503(10) 0.0658(17) Uani 1 1 d . . .
C6G C 0.6303(10) -0.0029(9) -0.1451(9) 0.156(6) Uani 1 1 d D . .
H6G H 0.6020 -0.0438 -0.2181 0.187 Uiso 1 1 calc R . .
C20A C 0.7382(5) -0.1959(6) 0.2981(11) 0.077(2) Uani 1 1 d . . .
H20A H 0.7349 -0.2511 0.2879 0.092 Uiso 1 1 calc R . .
H20B H 0.7542 -0.1771 0.3915 0.092 Uiso 1 1 calc R . .
C20B C 0.4561(4) -0.3438(5) 0.0682(11) 0.073(2) Uani 1 1 d . . .
H20C H 0.3982 -0.3658 0.1023 0.088 Uiso 1 1 calc R . .
H20D H 0.4678 -0.3908 0.0644 0.088 Uiso 1 1 calc R . .
C20C C 0.5955(4) -0.2674(5) -0.3807(11) 0.074(2) Uani 1 1 d . . .
H20E H 0.5986 -0.3194 -0.3719 0.089 Uiso 1 1 calc R . .
H20F H 0.5794 -0.2638 -0.4737 0.089 Uiso 1 1 calc R . .
C20D C 0.8776(4) -0.1327(5) -0.1502(12) 0.074(2) Uani 1 1 d . . .
H20G H 0.9355 -0.0962 -0.1834 0.089 Uiso 1 1 calc R . .
H20H H 0.8666 -0.1912 -0.1473 0.089 Uiso 1 1 calc R . .
N1G N 0.6667(7) -0.0223(7) -0.0411(10) 0.151(4) Uani 1 1 d D . .
O1A O 0.7713(3) -0.2447(3) 0.0539(9) 0.0668(12) Uani 1 1 d . . .
O1B O 0.6004(3) -0.3419(3) 0.1696(9) 0.0720(13) Uani 1 1 d . . .
O1C O 0.5619(3) -0.3485(3) -0.1358(9) 0.0688(12) Uani 1 1 d . . .
O1D O 0.7319(3) -0.2760(3) -0.2527(9) 0.0717(13) Uani 1 1 d . . .
O1AB O 0.7168(4) -0.3916(4) 0.2393(11) 0.101(2) Uani 1 1 d . . .
O1CD O 0.6160(4) -0.4427(4) -0.3208(11) 0.100(2) Uani 1 1 d . . .
I1 I 0.66662(6) 0.08088(5) -0.5402(8) 0.1319(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.034(3) 0.067(4) 0.081(5) 0.001(4) -0.009(3) 0.019(3)
C1B 0.059(4) 0.081(4) 0.060(4) 0.014(4) 0.016(3) 0.037(3)
C1C 0.032(3) 0.055(3) 0.077(5) -0.008(3) -0.006(3) 0.012(3)
C1D 0.058(4) 0.060(4) 0.066(4) 0.009(3) 0.020(3) 0.023(3)
C1G 0.57(5) 0.18(2) 0.145(14) 0.055(15) 0.11(2) 0.21(3)
C1AB 0.076(5) 0.077(5) 0.159(10) 0.013(6) 0.025(6) 0.043(4)
C1CD 0.074(5) 0.056(4) 0.162(10) 0.017(5) 0.032(6) 0.025(4)
C2A 0.048(3) 0.078(4) 0.066(4) -0.005(4) -0.013(3) 0.033(3)
C2B 0.058(4) 0.081(5) 0.074(5) -0.001(4) 0.013(4) 0.039(4)
C2C 0.055(3) 0.053(3) 0.065(4) -0.011(3) -0.008(3) 0.018(3)
C2D 0.056(4) 0.065(4) 0.072(4) 0.006(4) 0.008(3) 0.020(3)
C2G 0.22(2) 0.25(3) 0.096(10) 0.004(14) -0.064(13) -0.03(2)
C2AB 0.125(8) 0.077(6) 0.152(11) -0.005(7) 0.012(8) 0.062(6)
C2CD 0.113(7) 0.071(5) 0.145(10) 0.009(6) 0.027(7) 0.053(5)
C3A 0.067(5) 0.091(6) 0.104(6) -0.008(5) -0.023(5) 0.039(5)
C3B 0.065(4) 0.115(7) 0.093(6) -0.015(5) 0.006(4) 0.055(5)
C3C 0.070(5) 0.078(5) 0.099(6) -0.010(5) -0.016(5) 0.030(4)
C3D 0.065(4) 0.065(4) 0.090(6) 0.016(4) 0.005(4) 0.012(3)
C3G 0.32(3) 0.102(12) 0.45(6) 0.07(2) -0.03(4) 0.057(17)
C3AB 0.096(7) 0.083(5) 0.142(9) 0.035(6) 0.016(6) 0.048(5)
C3CD 0.089(6) 0.098(6) 0.142(9) -0.032(6) 0.003(6) 0.053(5)
C4A 0.059(4) 0.071(5) 0.132(9) -0.005(5) -0.017(5) 0.019(4)
C4B 0.076(5) 0.098(6) 0.084(5) -0.019(4) -0.001(4) 0.060(4)
C4C 0.068(5) 0.090(5) 0.101(7) -0.002(5) -0.022(5) 0.038(4)
C4D 0.077(5) 0.068(4) 0.074(5) 0.017(4) 0.006(4) 0.021(4)
C4G 0.41(5) 0.38(5) 0.17(2) 0.04(3) 0.09(3) 0.24(5)
C4AB 0.092(6) 0.086(5) 0.100(6) 0.023(5) 0.021(5) 0.047(5)
C4CD 0.090(5) 0.078(5) 0.102(7) -0.009(5) 0.025(5) 0.042(4)
C5A 0.050(4) 0.081(5) 0.110(7) 0.007(5) -0.006(4) 0.024(4)
C5B 0.072(4) 0.082(5) 0.061(4) -0.001(4) -0.001(3) 0.043(4)
C5C 0.050(4) 0.077(5) 0.127(8) -0.027(5) -0.008(4) 0.030(4)
C5D 0.071(4) 0.069(4) 0.060(4) 0.005(3) -0.003(3) 0.023(3)
C5G 0.43(4) 0.46(5) 0.18(2) 0.10(3) 0.10(3) 0.37(5)
C6A 0.040(3) 0.069(4) 0.085(5) 0.010(4) -0.002(3) 0.024(3)
C6B 0.060(4) 0.078(4) 0.055(4) 0.006(3) 0.004(3) 0.038(3)
C6C 0.042(3) 0.064(4) 0.080(5) -0.009(4) -0.003(3) 0.014(3)
C6D 0.059(4) 0.059(4) 0.064(4) -0.002(3) 0.005(3) 0.018(3)
C6G 0.184(14) 0.218(17) 0.091(8) 0.001(10) -0.045(9) 0.120(13)
C20A 0.080(5) 0.112(6) 0.053(4) 0.009(4) -0.001(4) 0.058(5)
C20B 0.039(3) 0.076(5) 0.088(6) 0.004(4) 0.011(3) 0.017(3)
C20C 0.068(4) 0.073(4) 0.059(4) -0.005(4) -0.003(3) 0.018(3)
C20D 0.038(3) 0.081(5) 0.089(6) 0.016(4) 0.012(3) 0.019(3)
N1G 0.152(8) 0.150(10) 0.141(9) 0.029(9) 0.074(8) 0.069(8)
O1A 0.054(2) 0.067(3) 0.077(3) 0.001(2) 0.005(2) 0.028(2)
O1B 0.075(3) 0.068(3) 0.072(3) 0.013(2) 0.016(2) 0.035(2)
O1C 0.057(2) 0.071(3) 0.074(3) -0.003(2) 0.002(2) 0.028(2)
O1D 0.073(3) 0.064(3) 0.075(3) 0.002(2) 0.013(2) 0.033(2)
O1AB 0.093(4) 0.092(4) 0.124(6) 0.027(4) -0.003(4) 0.051(4)
O1CD 0.093(4) 0.075(3) 0.126(6) -0.029(4) -0.001(4) 0.038(3)
I1 0.1481(7) 0.1221(6) 0.1349(6) -0.0104(5) -0.0202(5) 0.0746(5)

_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
C1A O1A 1.384(8) . ?
C1A C6A 1.372(10) . ?
C1A C2A 1.429(11) . ?
C1B C2B 1.399(10) . ?
C1B O1B 1.386(9) . ?
C1B C6B 1.420(10) . ?
C1C O1C 1.386(8) . ?
C1C C6C 1.400(10) . ?
C1C C2C 1.376(11) . ?
C1D C6D 1.380(10) . ?
C1D O1D 1.400(9) . ?
C1D C2D 1.408(10) . ?
C1G N1G 1.30(2) . ?
C1AB O1A 1.416(10) . ?
C1AB C2AB 1.470(14) . ?
C1CD C2CD 1.478(13) . ?
C1CD O1C 1.476(10) . ?
C2A C3A 1.395(12) . ?
C2A C20A 1.512(11) . ?
C2B C3B 1.402(11) . ?
C2B C20B 1.524(11) . ?
C2C C3C 1.385(11) . ?
C2C C20C 1.535(10) . ?
C2D C3D 1.385(11) . ?
C2D C20D 1.526(11) . ?
C2G C3G 1.392(2) . ?
C2G N1G 1.3926(19) . ?
C2AB O1AB 1.415(15) . ?
C2CD O1CD 1.421(14) . ?
C3A C4A 1.383(14) . ?
C3B C4B 1.363(12) . ?
C3C C4C 1.362(14) . ?
C3D C4D 1.386(12) . ?
C3G C4G 1.3918(18) . ?
C3AB O1AB 1.400(12) . ?
C3AB C4AB 1.495(13) . ?
C3CD O1CD 1.391(12) . ?
C3CD C4CD 1.528(14) . ?
C4A C5A 1.381(14) . ?
C4B C5B 1.384(10) . ?
C4C C5C 1.382(14) . ?
C4D C5D 1.367(11) . ?
C4G C5G 1.3913(18) . ?
C4AB O1B 1.436(10) . ?
C4CD O1D 1.428(10) . ?
C5A C6A 1.406(11) . ?
C5B C6B 1.382(10) . ?
C5C C6C 1.397(11) . ?
C5D C6D 1.387(11) . ?
C5G C6G 1.3905(19) . ?
C6A C20D 1.511(12) . ?
C6B C20A 1.510(10) . ?
C6C C20B 1.518(12) . ?
C6D C20C 1.515(9) . ?
C6G N1G 1.3918(18) . ?

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
O1A C1A C6A 120.9(7) . . ?
O1A C1A C2A 116.7(6) . . ?
C6A C1A C2A 122.4(7) . . ?
C2B C1B O1B 118.3(6) . . ?
C2B C1B C6B 121.0(7) . . ?
O1B C1B C6B 120.6(6) . . ?
O1C C1C C6C 118.9(7) . . ?
O1C C1C C2C 118.1(6) . . ?
C6C C1C C2C 122.8(7) . . ?
C6D C1D O1D 120.3(6) . . ?
C6D C1D C2D 122.3(6) . . ?
O1D C1D C2D 117.3(6) . . ?
O1A C1AB C2AB 111.0(8) . . ?
C2CD C1CD O1C 108.5(8) . . ?
C3A C2A C1A 117.9(7) . . ?
C3A C2A C20A 122.1(8) . . ?
C1A C2A C20A 119.8(7) . . ?
C1B C2B C3B 117.2(7) . . ?
C1B C2B C20B 121.2(7) . . ?
C3B C2B C20B 121.4(7) . . ?
C3C C2C C1C 118.5(7) . . ?
C3C C2C C20C 121.2(7) . . ?
C1C C2C C20C 120.2(7) . . ?
C3D C2D C1D 117.2(7) . . ?
C3D C2D C20D 120.2(7) . . ?
C1D C2D C20D 122.3(7) . . ?
C3G C2G N1G 119.6(2) . . ?
O1AB C2AB C1AB 113.0(10) . . ?
O1CD C2CD C1CD 110.2(10) . . ?
C4A C3A C2A 119.9(9) . . ?
C4B C3B C2B 122.7(7) . . ?
C4C C3C C2C 121.9(9) . . ?
C4D C3D C2D 121.2(7) . . ?
C2G C3G C4G 119.6(2) . . ?
O1AB C3AB C4AB 111.0(8) . . ?
O1CD C3CD C4CD 111.8(8) . . ?
C5A C4A C3A 121.2(8) . . ?
C3B C4B C5B 119.0(7) . . ?
C3C C4C C5C 117.8(8) . . ?
C5D C4D C3D 119.6(7) . . ?
C3G C4G C5G 119.73(17) . . ?
O1B C4AB C3AB 108.2(8) . . ?
O1D C4CD C3CD 108.0(8) . . ?
C4A C5A C6A 120.8(8) . . ?
C6B C5B C4B 121.8(7) . . ?
C6C C5C C4C 123.9(8) . . ?
C4D C5D C6D 121.7(7) . . ?
C6G C5G C4G 119.8(2) . . ?
C1A C6A C5A 117.8(8) . . ?
C1A C6A C20D 122.5(7) . . ?
C5A C6A C20D 119.6(7) . . ?
C5B C6B C1B 118.0(6) . . ?
C5B C6B C20A 119.5(7) . . ?
C1B C6B C20A 122.4(6) . . ?
C5C C6C C1C 115.0(8) . . ?
C5C C6C C20B 122.6(7) . . ?
C1C C6C C20B 122.3(7) . . ?
C1D C6D C5D 117.7(6) . . ?
C1D C6D C20C 123.1(6) . . ?
C5D C6D C20C 119.0(7) . . ?
C5G C6G N1G 119.8(2) . . ?
C6B C20A C2A 110.5(6) . . ?
C2B C20B C6C 109.3(6) . . ?
C6D C20C C2C 110.2(6) . . ?
C2D C20D C6A 109.4(6) . . ?
C1G N1G C6G 121.4(8) . . ?
C1G N1G C2G 118.8(8) . . ?
C6G N1G C2G 119.66(18) . . ?
C1A O1A C1AB 116.9(6) . . ?
C1B O1B C4AB 114.4(6) . . ?
C1C O1C C1CD 114.5(6) . . ?
C1D O1D C4CD 114.1(6) . . ?
C3AB O1AB C2AB 114.3(9) . . ?
C3CD O1CD C2CD 115.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        69.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.062

#===END
#Data for compound 4_PQTS

data_lp01
_database_code_depnum_ccdc_archive 'CCDC 725834'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H116 N6 O16 S2'
_chemical_formula_weight         1842.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.284(5)
_cell_length_b                   14.758(5)
_cell_length_c                   29.067(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.04(2)
_cell_angle_gamma                90.00
_cell_volume                     4840(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33
_cell_measurement_theta_min      25
_cell_measurement_theta_max      40

_exptl_crystal_description       'Thick column'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'Scintil Counter'
_diffrn_detector_area_resol_mean 1KeV
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9716
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         69.98
_reflns_number_total             9527
_reflns_number_gt                3432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DIPCHIGE software Package 2004'
_computing_cell_refinement       'DIPCHIGE software Package 2004'
_computing_data_reduction        DIFAU92
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_publication_material  ?

_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^)+(0.1118P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_number_reflns         9527
_refine_ls_number_parameters     1077
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.037

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
C1A C -0.9763(3) -0.6553(3) 0.32572(17) 0.0643(14) Uani 1 1 d . . .
C2A C -0.9619(4) -0.6452(3) 0.27978(16) 0.0859(17) Uani 1 1 d D . .
C3A C -1.0210(4) -0.5720(4) 0.2591(2) 0.0829(17) Uani 1 1 d . . .
H3A H -1.0117 -0.5624 0.2267 0.099 Uiso 1 1 calc R . .
C4A C -1.0942(4) -0.5112(3) 0.28382(15) 0.0706(14) Uani 1 1 d D . .
C5A C -1.0948(4) -0.5256(3) 0.33020(15) 0.0578(12) Uani 1 1 d . . .
H5A H -1.1359 -0.4814 0.3481 0.069 Uiso 1 1 calc R . .
C6A C -1.0457(4) -0.5927(3) 0.35321(11) 0.0704(14) Uani 1 1 d D . .
C10A C -1.1539(4) -0.4313(3) 0.25930(19) 0.0884(19) Uani 1 1 d D . .
H10A H -1.2372 -0.4356 0.2651 0.106 Uiso 1 1 calc R . .
H10B H -1.1261 -0.3773 0.2744 0.106 Uiso 1 1 calc R . .
C11A C -1.2417(6) -0.4175(4) 0.18388(16) 0.0891(19) Uani 1 1 d . . .
C12A C -1.2635(3) -0.39556(18) 0.09812(9) 0.0927(19) Uani 1 1 d G . .
C13A C -1.3814(3) -0.3686(2) 0.09925(10) 0.117(2) Uani 1 1 d G . .
H13A H -1.4160 -0.3516 0.1279 0.141 Uiso 1 1 calc R . .
C14A C -1.4492(3) -0.3661(3) 0.05885(13) 0.1061(15) Uani 1 1 d G . .
H14A H -1.5306 -0.3474 0.0596 0.127 Uiso 1 1 calc R . .
C15A C -1.3990(4) -0.3906(3) 0.01734(11) 0.1078(18) Uani 1 1 d G . .
H15A H -1.4458 -0.3888 -0.0106 0.129 Uiso 1 1 calc R . .
C16A C -1.2811(4) -0.4176(3) 0.01621(9) 0.0862(17) Uani 1 1 d G . .
H16A H -1.2465 -0.4345 -0.0125 0.103 Uiso 1 1 calc R . .
C17A C -1.2133(3) -0.4201(2) 0.05660(10) 0.103(2) Uani 1 1 d G . .
H17A H -1.1319 -0.4387 0.0558 0.124 Uiso 1 1 calc R . .
N1A N -1.1422(3) -0.4173(3) 0.21135(13) 0.0637(11) Uani 1 1 d . . .
H1A H -1.0656 -0.4078 0.1984 0.076 Uiso 1 1 calc R . .
N2A N -1.1972(5) -0.3956(3) 0.13846(14) 0.0856(15) Uani 1 1 d . . .
H2A H -1.1149 -0.3798 0.1364 0.103 Uiso 1 1 calc R . .
O1A O -0.9241(3) -0.7279(3) 0.34788(15) 0.0896(13) Uani 1 1 d . . .
O2A O -1.3384(4) -0.4332(3) 0.19121(15) 0.1112(16) Uani 1 1 d . . .
C20A C -0.8795(3) -0.7040(3) 0.25078(15) 0.098(2) Uani 1 1 d D . .
H20A H -0.8867 -0.7661 0.2602 0.117 Uiso 1 1 calc R . .
H20B H -0.9039 -0.7001 0.2190 0.117 Uiso 1 1 calc R . .
C1B C -0.6750(4) -0.7058(3) 0.2882(2) 0.0715(15) Uani 1 1 d . . .
C2B C -0.5619(3) -0.6678(4) 0.29333(14) 0.0803(18) Uani 1 1 d D . .
C3B C -0.5199(4) -0.5953(4) 0.2613(2) 0.0773(17) Uani 1 1 d . . .
H3B H -0.4411 -0.5708 0.2625 0.093 Uiso 1 1 calc R . .
C4B C -0.6023(3) -0.5683(4) 0.23091(17) 0.0650(14) Uani 1 1 d . . .
H4B H -0.5797 -0.5204 0.2106 0.078 Uiso 1 1 calc R . .
C5B C -0.7168(4) -0.6009(4) 0.22505(19) 0.0860(17) Uani 1 1 d . . .
H5B H -0.7709 -0.5763 0.2025 0.103 Uiso 1 1 calc R . .
C6B C -0.7498(3) -0.6750(5) 0.25551(17) 0.092(2) Uani 1 1 d D . .
C7B C -0.6854(6) -0.87608(13) 0.30368(12) 0.192(3) Uani 1 1 d D . .
H7B1 H -0.6202 -0.8810 0.2830 0.231 Uiso 1 1 calc R . .
H7B2 H -0.7539 -0.9045 0.2900 0.231 Uiso 1 1 calc R . .
C8B C -0.6544(3) -0.9183(6) 0.35050(18) 0.212 Uiso 1 1 d D . .
H8B1 H -0.6008 -0.9687 0.3489 0.254 Uiso 1 1 calc R . .
H8B2 H -0.6284 -0.8753 0.3733 0.254 Uiso 1 1 calc R . .
C9B C -0.7845(5) -0.9457(12) 0.3544(7) 0.374 Uiso 1 1 d D . .
H9B1 H -0.8030 -0.9544 0.3863 0.449 Uiso 1 1 calc R . .
H9B2 H -0.7982 -1.0012 0.3379 0.449 Uiso 1 1 calc R . .
H9B3 H -0.8341 -0.8989 0.3417 0.449 Uiso 1 1 calc R . .
O1B O -0.7100(3) -0.77899(12) 0.31530(12) 0.0712(10) Uani 1 1 d D . .
C20B C -0.4826(3) -0.6980(3) 0.33384(12) 0.0783(16) Uani 1 1 d D . .
H20C H -0.4041 -0.7101 0.3232 0.094 Uiso 1 1 calc R . .
H20D H -0.5134 -0.7528 0.3468 0.094 Uiso 1 1 calc R . .
C1C C -0.5620(5) -0.6240(4) 0.4058(2) 0.0887(18) Uani 1 1 d . . .
C2C C -0.5623(3) -0.5604(5) 0.43899(12) 0.0844(19) Uani 1 1 d D . .
C3C C -0.4760(6) -0.4965(5) 0.4404(2) 0.104(2) Uani 1 1 d . . .
H3C H -0.4769 -0.4520 0.4645 0.125 Uiso 1 1 calc R . .
C4C C -0.3809(6) -0.4929(4) 0.4064(2) 0.103(2) Uani 1 1 d . . .
H4C H -0.3207 -0.4469 0.4066 0.123 Uiso 1 1 calc R . .
C5C C -0.3862(5) -0.5619(4) 0.3738(3) 0.097(2) Uani 1 1 d . . .
H5C H -0.3226 -0.5669 0.3525 0.117 Uiso 1 1 calc R . .
C6C C -0.4780(4) -0.6237(4) 0.37051(15) 0.093(2) Uani 1 1 d D . .
O1C O -0.6410(4) -0.6926(3) 0.40399(15) 0.1033(14) Uani 1 1 d . . .
C20C C -0.6472(3) -0.5609(4) 0.47958(13) 0.0739(15) Uani 1 1 d D . .
H20E H -0.6601 -0.6221 0.4896 0.089 Uiso 1 1 calc R . .
H20F H -0.6131 -0.5274 0.5048 0.089 Uiso 1 1 calc R . .
C1D C -0.8542(4) -0.5755(3) 0.45200(17) 0.0658(14) Uani 1 1 d . . .
C2D C -0.9619(4) -0.5461(3) 0.42996(19) 0.0868(18) Uani 1 1 d D . .
C3D C -0.9789(4) -0.4522(5) 0.42924(17) 0.0813(18) Uani 1 1 d . . .
H3D H -1.0521 -0.4282 0.4172 0.098 Uiso 1 1 calc R . .
C4D C -0.8914(4) -0.3923(4) 0.4458(2) 0.0857(18) Uani 1 1 d . . .
H4D H -0.9048 -0.3281 0.4454 0.103 Uiso 1 1 calc R . .
C5D C -0.7889(5) -0.4266(5) 0.4621(3) 0.103(2) Uani 1 1 d . . .
H5D H -0.7287 -0.3850 0.4725 0.124 Uiso 1 1 calc R . .
C6D C -0.7649(3) -0.5182(3) 0.46471(13) 0.0678(14) Uani 1 1 d D . .
C7D C -0.8783(6) -0.7211(2) 0.4892(3) 0.159(3) Uani 1 1 d D . .
H7D1 H -0.9581 -0.7043 0.4963 0.191 Uiso 1 1 calc R . .
H7D2 H -0.8278 -0.7064 0.5150 0.191 Uiso 1 1 calc R . .
C8D C -0.8714(4) -0.8228(3) 0.4786(4) 0.250 Uiso 1 1 d D . .
H8D1 H -0.9256 -0.8576 0.4965 0.300 Uiso 1 1 calc R . .
H8D2 H -0.8841 -0.8355 0.4465 0.300 Uiso 1 1 calc R . .
C9D C -0.7425(5) -0.8372(13) 0.4938(5) 0.287 Uiso 1 1 d D . .
H9D1 H -0.6911 -0.8070 0.4728 0.345 Uiso 1 1 calc R . .
H9D2 H -0.7251 -0.9009 0.4941 0.345 Uiso 1 1 calc R . .
H9D3 H -0.7304 -0.8128 0.5242 0.345 Uiso 1 1 calc R . .
O1D O -0.8417(4) -0.6761(3) 0.45064(12) 0.0813(11) Uani 1 1 d . . .
C20D C -1.0495(4) -0.6089(4) 0.40505(12) 0.0855(19) Uani 1 1 d D . .
H20G H -1.0296 -0.6709 0.4117 0.103 Uiso 1 1 calc R . .
H20H H -1.1282 -0.5979 0.4158 0.103 Uiso 1 1 calc R . .
C1I C -0.8095(2) -0.47582(19) 0.12116(10) 0.0721(15) Uani 1 1 d G . .
C2I C -0.9022(2) -0.5377(2) 0.11857(15) 0.108(2) Uani 1 1 d G . .
H2I H -0.9815 -0.5186 0.1250 0.130 Uiso 1 1 calc R . .
C3I C -0.8801(4) -0.6273(2) 0.10669(17) 0.141(3) Uani 1 1 d G . .
H3I H -0.9441 -0.6701 0.1049 0.169 Uiso 1 1 calc R . .
C4I C -0.7652(4) -0.6550(2) 0.09741(16) 0.140(2) Uani 1 1 d GD . .
C5I C -0.6725(3) -0.5930(3) 0.10000(17) 0.130(3) Uani 1 1 d G . .
H5I H -0.5931 -0.6121 0.0936 0.156 Uiso 1 1 calc R . .
C6I C -0.6946(2) -0.5035(2) 0.11188(14) 0.155(3) Uani 1 1 d G . .
H6I H -0.6306 -0.4607 0.1137 0.186 Uiso 1 1 calc R . .
C7I C -0.7375(7) -0.7553(3) 0.0894(3) 0.208(4) Uani 1 1 d D . .
H7I1 H -0.7711 -0.7740 0.0604 0.250 Uiso 1 1 calc R . .
H7I2 H -0.7708 -0.7909 0.1136 0.250 Uiso 1 1 calc R . .
H7I3 H -0.6531 -0.7639 0.0892 0.250 Uiso 1 1 calc R . .
O1I O -0.8972(4) -0.3713(3) 0.18608(13) 0.0961(14) Uani 1 1 d . . .
O2I O -0.9603(3) -0.3370(3) 0.11018(16) 0.1019(15) Uani 1 1 d . . .
O3I O -0.7561(4) -0.3045(3) 0.13754(17) 0.1138(15) Uani 1 1 d . . .
S1I S -0.85995(15) -0.36665(13) 0.13906(6) 0.0959(6) Uani 1 1 d . . .
C1E C -0.02475(19) 0.07153(14) 0.17469(8) 0.0755(16) Uani 1 1 d G . .
C2E C 0.0445(2) 0.01381(18) 0.14862(8) 0.0672(14) Uani 1 1 d GD . .
C3E C 0.1007(2) -0.05986(18) 0.16931(11) 0.083(2) Uani 1 1 d G . .
H3E H 0.1485 -0.0997 0.1513 0.100 Uiso 1 1 calc R . .
C4E C 0.0876(3) -0.07581(18) 0.21607(11) 0.0774(18) Uani 1 1 d GD . .
C5E C 0.0184(3) -0.0181(2) 0.24215(8) 0.0702(15) Uani 1 1 d G . .
H5E H 0.0094 -0.0291 0.2744 0.084 Uiso 1 1 calc R . .
C6E C -0.0378(2) 0.05559(17) 0.22146(8) 0.0683(15) Uani 1 1 d GD . .
C10E C 0.1564(5) -0.1552(3) 0.23737(12) 0.114(3) Uani 1 1 d D . .
H10C H 0.1380 -0.2090 0.2201 0.136 Uiso 1 1 calc R . .
H10D H 0.2397 -0.1438 0.2344 0.136 Uiso 1 1 calc R . .
C11E C 0.2254(3) -0.1725(3) 0.3159(2) 0.0668(15) Uani 1 1 d . . .
C12E C 0.2715(3) -0.1847(3) 0.39902(13) 0.0880(18) Uani 1 1 d G . .
C13E C 0.3909(3) -0.2075(4) 0.40233(16) 0.0831(19) Uani 1 1 d G . .
H13E H 0.4345 -0.2201 0.3750 0.100 Uiso 1 1 calc R . .
C14E C 0.4472(4) -0.2120(5) 0.4452(2) 0.192(4) Uani 1 1 d G . .
H14E H 0.5296 -0.2278 0.4475 0.230 Uiso 1 1 calc R . .
C15E C 0.3841(6) -0.1938(6) 0.48478(15) 0.238(7) Uani 1 1 d G . .
H15E H 0.4229 -0.1969 0.5144 0.286 Uiso 1 1 calc R . .
C16E C 0.2647(6) -0.1710(6) 0.48147(13) 0.340 Uiso 1 1 d G . .
H16E H 0.2211 -0.1584 0.5088 0.408 Uiso 1 1 calc R . .
C17E C 0.2084(4) -0.1665(4) 0.43859(16) 0.137(4) Uani 1 1 d G . .
H17E H 0.1260 -0.1508 0.4363 0.164 Uiso 1 1 calc R . .
N1E N 0.1337(5) -0.1709(4) 0.28214(13) 0.0929(18) Uani 1 1 d D . .
H1E H 0.0535 -0.1811 0.2912 0.112 Uiso 1 1 calc R . .
N2E N 0.1956(3) -0.1900(5) 0.36127(17) 0.0962(19) Uani 1 1 d . . .
H2E H 0.1151 -0.2072 0.3669 0.115 Uiso 1 1 calc R . .
O1E O -0.0760(4) 0.1418(3) 0.15024(15) 0.0944(14) Uani 1 1 d . . .
O2E O 0.3298(2) -0.1555(3) 0.30572(13) 0.0750(11) Uani 1 1 d . . .
C20E C 0.0523(3) 0.0203(3) 0.09612(11) 0.0781(17) Uani 1 1 d D . .
H20I H 0.0386 0.0820 0.0869 0.094 Uiso 1 1 calc R . .
H20J H 0.1311 0.0043 0.0872 0.094 Uiso 1 1 calc R . .
C1F C -0.1430(2) -0.00391(18) 0.05480(9) 0.0693(15) Uani 1 1 d G . .
C2F C -0.2325(2) -0.0601(2) 0.03781(13) 0.103(3) Uani 1 1 d GD . .
C3F C -0.2155(3) -0.1533(2) 0.03657(13) 0.088(2) Uani 1 1 d G . .
H3F H -0.2773 -0.1921 0.0248 0.106 Uiso 1 1 calc R . .
C4F C -0.1091(3) -0.19041(18) 0.05232(13) 0.104(2) Uani 1 1 d G . .
H4F H -0.0973 -0.2548 0.0515 0.125 Uiso 1 1 calc R . .
C5F C -0.0196(3) -0.1342(2) 0.06931(14) 0.093(2) Uani 1 1 d G . .
H5F H 0.0539 -0.1599 0.0802 0.111 Uiso 1 1 calc R . .
C6F C -0.0366(2) -0.0410(2) 0.07055(12) 0.0767(16) Uani 1 1 d GD . .
C7F C -0.1193(5) 0.1240(3) 0.0065(2) 0.101(2) Uani 1 1 d D . .
H7F1 H -0.1395 0.0849 -0.0188 0.122 Uiso 1 1 calc R . .
H7F2 H -0.0349 0.1317 0.0077 0.122 Uiso 1 1 calc R . .
C8F C -0.1810(5) 0.2162(2) 0.00069(16) 0.136(3) Uani 1 1 d D . .
H8F1 H -0.1687 0.2392 -0.0297 0.163 Uiso 1 1 calc R . .
H8F2 H -0.2648 0.2096 0.0050 0.163 Uiso 1 1 calc R . .
C9F C -0.1292(8) 0.2819(4) 0.03642(19) 0.163(4) Uani 1 1 d D . .
H9F1 H -0.1155 0.2505 0.0649 0.196 Uiso 1 1 calc R . .
H9F2 H -0.1840 0.3307 0.0411 0.196 Uiso 1 1 calc R . .
H9F3 H -0.0557 0.3059 0.0256 0.196 Uiso 1 1 calc R . .
O1F O -0.1612(3) 0.0840(3) 0.05060(16) 0.0876(13) Uani 1 1 d . . .
C20F C -0.3561(3) -0.0300(5) 0.02134(14) 0.108(3) Uani 1 1 d D . .
H20K H -0.3502 0.0290 0.0076 0.130 Uiso 1 1 calc R . .
H20L H -0.3840 -0.0712 -0.0020 0.130 Uiso 1 1 calc R . .
C1G C -0.4448(2) 0.04075(18) 0.09350(10) 0.0700(15) Uani 1 1 d G . .
C2G C -0.5290(3) 0.0408(2) 0.12780(10) 0.087(2) Uani 1 1 d GD . .
C3G C -0.6158(3) -0.0260(3) 0.12843(13) 0.116(3) Uani 1 1 d G . .
H3G H -0.6740 -0.0260 0.1521 0.140 Uiso 1 1 calc R . .
C4G C -0.6183(3) -0.0929(2) 0.09476(15) 0.115(3) Uani 1 1 d G . .
H4G H -0.6782 -0.1391 0.0952 0.138 Uiso 1 1 calc R . .
C5G C -0.5340(3) -0.0930(2) 0.06047(13) 0.102(2) Uani 1 1 d G . .
H5G H -0.5358 -0.1392 0.0372 0.122 Uiso 1 1 calc R . .
C6G C -0.4473(3) -0.0262(2) 0.05983(10) 0.0808(19) Uani 1 1 d GD . .
O1G O -0.3616(3) 0.1095(3) 0.09445(17) 0.0994(13) Uani 1 1 d . . .
C20G C -0.5278(4) 0.1107(3) 0.16677(14) 0.108(2) Uani 1 1 d D . .
H20M H -0.5030 0.1684 0.1551 0.130 Uiso 1 1 calc R . .
H20N H -0.6062 0.1173 0.1785 0.130 Uiso 1 1 calc R . .
C1H C -0.3291(6) 0.1153(4) 0.21356(16) 0.0802(17) Uani 1 1 d . . .
C2H C -0.2452(3) 0.0850(3) 0.2474(2) 0.0729(16) Uani 1 1 d D . .
C3H C -0.2882(5) 0.0186(4) 0.2784(2) 0.0807(18) Uani 1 1 d . . .
H3H H -0.2383 -0.0032 0.3031 0.097 Uiso 1 1 calc R . .
C4H C -0.4028(7) -0.0144(5) 0.2726(3) 0.103(2) Uani 1 1 d . . .
H4H H -0.4352 -0.0562 0.2943 0.123 Uiso 1 1 calc R . .
C5H C -0.4707(6) 0.0151(5) 0.2340(2) 0.093(2) Uani 1 1 d . . .
H5H H -0.5443 -0.0158 0.2281 0.112 Uiso 1 1 calc R . .
C6H C -0.4433(4) 0.0805(4) 0.20533(14) 0.0794(15) Uani 1 1 d D . .
C7H C -0.3122(5) 0.27589(12) 0.20500(13) 0.0973(19) Uani 1 1 d D . .
H7H1 H -0.2697 0.2819 0.2337 0.117 Uiso 1 1 calc R . .
H7H2 H -0.3952 0.2826 0.2108 0.117 Uiso 1 1 calc R . .
C8H C -0.2722(6) 0.3499(3) 0.17165(15) 0.134(3) Uani 1 1 d D . .
H8H1 H -0.2773 0.4076 0.1867 0.161 Uiso 1 1 calc R . .
H8H2 H -0.1907 0.3397 0.1644 0.161 Uiso 1 1 calc R . .
C9H C -0.3452(8) 0.3535(5) 0.1269(2) 0.236(6) Uani 1 1 d D . .
H9H1 H -0.3091 0.3154 0.1043 0.283 Uiso 1 1 calc R . .
H9H2 H -0.3481 0.4147 0.1158 0.283 Uiso 1 1 calc R . .
H9H3 H -0.4242 0.3325 0.1325 0.283 Uiso 1 1 calc R . .
O1H O -0.2895(3) 0.18416(15) 0.18486(13) 0.0829(12) Uani 1 1 d D . .
C20H C -0.1162(3) 0.1177(3) 0.25033(19) 0.0759(17) Uani 1 1 d D . .
H20O H -0.0889 0.1171 0.2818 0.091 Uiso 1 1 calc R . .
H20P H -0.1112 0.1788 0.2391 0.091 Uiso 1 1 calc R . .
C1M C -0.1743(4) -0.1078(2) 0.37792(12) 0.096(2) Uani 1 1 d G . .
C2M C -0.2910(4) -0.0857(3) 0.38753(16) 0.111(2) Uani 1 1 d G . .
H2M H -0.3511 -0.1318 0.3868 0.133 Uiso 1 1 calc R . .
C3M C -0.3208(5) 0.0032(3) 0.39816(19) 0.139(3) Uani 1 1 d G . .
H3M H -0.4014 0.0185 0.4048 0.167 Uiso 1 1 calc R . .
C4M C -0.2339(6) 0.0700(2) 0.39917(18) 0.239(7) Uani 1 1 d GD . .
C5M C -0.1172(5) 0.0479(2) 0.3896(2) 0.181(5) Uani 1 1 d G . .
H5M H -0.0572 0.0940 0.3902 0.217 Uiso 1 1 calc R . .
C6M C -0.0874(4) -0.0410(3) 0.37893(18) 0.155(3) Uani 1 1 d G . .
H6M H -0.0068 -0.0563 0.3723 0.186 Uiso 1 1 calc R . .
C7M C -0.2901(9) 0.1587(4) 0.4151(3) 0.295(11) Uani 1 1 d D . .
H7M1 H -0.2425 0.1844 0.4395 0.354 Uiso 1 1 calc R . .
H7M2 H -0.3683 0.1468 0.4261 0.354 Uiso 1 1 calc R . .
H7M3 H -0.2948 0.2004 0.3898 0.354 Uiso 1 1 calc R . .
O1M O -0.2513(4) -0.2691(5) 0.36467(19) 0.133(2) Uani 1 1 d . . .
O2M O -0.0547(4) -0.2395(3) 0.39071(18) 0.1012(16) Uani 1 1 d . . .
O3M O -0.1086(4) -0.2015(3) 0.31381(14) 0.0913(14) Uani 1 1 d . . .
S1M S -0.14592(14) -0.21945(11) 0.36108(6) 0.0783(4) Uani 1 1 d . . .
N1L N -0.69996(19) -0.42518(18) 0.31261(8) 0.0733(14) Uani 1 1 d G . .
C2L C -0.5853(2) -0.4110(2) 0.32933(9) 0.0803(17) Uani 1 1 d G . .
H2L H -0.5603 -0.4376 0.3581 0.096 Uiso 1 1 calc R . .
C3L C -0.50679(19) -0.3584(2) 0.30447(11) 0.0820(19) Uani 1 1 d G . .
H3L H -0.4276 -0.3487 0.3160 0.098 Uiso 1 1 calc R . .
C4L C -0.5430(2) -0.3200(2) 0.26288(11) 0.0591(13) Uani 1 1 d G . .
C5L C -0.6577(3) -0.3342(2) 0.24615(9) 0.0841(18) Uani 1 1 d G . .
H5L H -0.6827 -0.3076 0.2174 0.101 Uiso 1 1 calc R . .
C6L C -0.7362(2) -0.3868(2) 0.27101(9) 0.0657(15) Uani 1 1 d G . .
H6L H -0.8154 -0.3965 0.2595 0.079 Uiso 1 1 calc R . .
C7L C -0.46033(18) -0.26202(15) 0.23724(8) 0.0573(13) Uani 1 1 d G . .
C8L C -0.3495(2) -0.24303(19) 0.25656(9) 0.0659(14) Uani 1 1 d G . .
H8L H -0.3303 -0.2629 0.2873 0.079 Uiso 1 1 calc R . .
C9L C -0.26646(19) -0.1953(2) 0.23142(12) 0.0824(19) Uani 1 1 d G . .
H9L H -0.1899 -0.1822 0.2448 0.099 Uiso 1 1 calc R . .
N10L N -0.2942(3) -0.1666(2) 0.18697(12) 0.0684(13) Uani 1 1 d GD . .
C11L C -0.4051(3) -0.1856(3) 0.16766(9) 0.0865(16) Uani 1 1 d G . .
H11L H -0.4243 -0.1658 0.1370 0.104 Uiso 1 1 calc R . .
C12L C -0.4881(2) -0.2333(2) 0.19280(9) 0.0682(15) Uani 1 1 d G . .
H12L H -0.5647 -0.2464 0.1795 0.082 Uiso 1 1 calc R . .
C13L C -0.7804(5) -0.4799(5) 0.3360(2) 0.096(2) Uani 1 1 d . . .
H13B H -0.7481 -0.5397 0.3395 0.116 Uiso 1 1 calc R . .
H13C H -0.8537 -0.4829 0.3188 0.116 Uiso 1 1 calc R . .
H13D H -0.7945 -0.4545 0.3658 0.116 Uiso 1 1 calc R . .
C14L C -0.2085(4) -0.1158(4) 0.15648(19) 0.096(2) Uani 1 1 d D . .
H14B H -0.1986 -0.0551 0.1677 0.116 Uiso 1 1 calc R . .
H14C H -0.2395 -0.1142 0.1255 0.116 Uiso 1 1 calc R . .
H14D H -0.1332 -0.1462 0.1570 0.116 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.0166(14) 0.078(3) 0.098(3) 0.011(2) -0.0063(17) 0.0155(18)
C2A 0.095(3) 0.097(4) 0.067(3) 0.024(3) 0.014(3) 0.007(3)
C3A 0.071(3) 0.072(3) 0.106(4) 0.008(3) 0.028(3) -0.005(3)
C4A 0.074(3) 0.078(3) 0.059(2) -0.012(2) -0.003(2) 0.024(3)
C5A 0.070(2) 0.041(2) 0.063(2) 0.002(2) 0.020(2) 0.002(2)
C6A 0.070(2) 0.062(3) 0.080(3) 0.015(2) 0.028(2) -0.021(2)
C10A 0.0320(19) 0.106(4) 0.127(4) 0.012(4) -0.003(2) 0.025(2)
C11A 0.161(5) 0.061(3) 0.045(2) -0.012(2) -0.018(3) 0.036(3)
C12A 0.158(5) 0.039(2) 0.082(3) 0.016(2) 0.040(3) -0.022(3)
C13A 0.203(7) 0.081(4) 0.067(3) 0.013(3) -0.012(4) -0.064(4)
C14A 0.101(3) 0.114(3) 0.101(3) 0.070(3) -0.047(3) -0.085(2)
C15A 0.144(4) 0.092(3) 0.086(3) 0.019(3) -0.035(3) -0.091(3)
C16A 0.087(3) 0.098(4) 0.074(3) 0.021(3) 0.010(3) -0.032(3)
C17A 0.205(6) 0.028(2) 0.079(3) -0.007(2) 0.060(4) -0.012(3)
N1A 0.0557(19) 0.068(2) 0.067(2) 0.004(2) 0.0108(17) 0.0177(18)
N2A 0.122(3) 0.074(3) 0.061(2) -0.011(2) 0.023(2) 0.013(3)
O1A 0.071(2) 0.075(2) 0.123(3) 0.026(2) -0.003(2) 0.0179(19)
O2A 0.119(3) 0.112(3) 0.104(3) -0.028(3) 0.053(2) 0.002(3)
C20A 0.136(4) 0.114(4) 0.044(2) 0.022(3) 0.000(3) 0.050(4)
C1B 0.0379(19) 0.058(3) 0.118(4) 0.017(3) -0.013(2) -0.006(2)
C2B 0.0218(16) 0.146(5) 0.073(3) 0.015(3) -0.0082(17) -0.020(2)
C3B 0.052(2) 0.065(3) 0.115(4) -0.011(3) -0.005(3) 0.015(2)
C4B 0.039(2) 0.087(3) 0.069(3) 0.024(3) 0.0009(19) 0.000(2)
C5B 0.060(3) 0.118(4) 0.080(3) -0.043(3) -0.009(2) 0.028(3)
C6B 0.060(3) 0.164(6) 0.052(3) -0.004(3) 0.011(2) 0.012(4)
C7B 0.205(7) 0.161(4) 0.208(6) -0.150(4) -0.060(6) 0.120(4)
O1B 0.090(2) 0.0388(15) 0.086(2) 0.0064(15) 0.0302(18) -0.0074(16)
C20B 0.0303(18) 0.095(3) 0.111(4) -0.046(3) 0.015(2) 0.000(2)
C1C 0.081(3) 0.087(4) 0.098(4) -0.032(3) 0.014(3) 0.026(3)
C2C 0.039(2) 0.157(5) 0.057(3) -0.014(3) -0.0096(19) -0.021(3)
C3C 0.114(4) 0.115(4) 0.083(3) -0.041(3) -0.015(3) 0.046(4)
C4C 0.103(4) 0.091(4) 0.115(5) 0.032(4) 0.025(4) -0.046(3)
C5C 0.058(3) 0.076(4) 0.157(6) -0.036(4) -0.004(3) -0.001(3)
C6C 0.039(2) 0.167(6) 0.073(3) 0.005(4) 0.006(2) -0.034(3)
O1C 0.090(2) 0.113(3) 0.108(3) 0.042(2) 0.034(2) -0.016(2)
C20C 0.047(2) 0.104(4) 0.070(3) -0.016(3) -0.0260(19) 0.029(2)
C1D 0.071(3) 0.058(3) 0.069(3) 0.011(2) 0.024(2) 0.007(2)
C2D 0.096(3) 0.041(2) 0.125(4) -0.023(3) 0.045(3) 0.008(3)
C3D 0.0354(18) 0.145(5) 0.064(3) -0.003(3) -0.0041(18) 0.044(3)
C4D 0.049(2) 0.089(4) 0.118(4) 0.023(3) -0.037(2) -0.026(2)
C5D 0.064(3) 0.085(4) 0.160(6) -0.044(4) -0.011(4) 0.008(3)
C6D 0.088(3) 0.084(3) 0.0317(19) 0.000(2) 0.005(2) -0.029(3)
C7D 0.101(4) 0.181(6) 0.199(6) 0.122(5) 0.089(4) 0.054(5)
O1D 0.108(2) 0.067(2) 0.069(2) 0.0146(17) 0.0374(19) 0.018(2)
C20D 0.049(2) 0.108(5) 0.101(4) -0.002(4) 0.017(3) 0.003(3)
C1I 0.054(2) 0.094(4) 0.068(3) 0.004(3) 0.000(2) 0.037(2)
C2I 0.072(3) 0.122(5) 0.132(5) -0.032(4) 0.019(3) -0.045(3)
C3I 0.071(3) 0.207(8) 0.142(5) 0.008(5) -0.064(3) 0.060(4)
C4I 0.181(5) 0.127(4) 0.108(4) -0.039(3) -0.071(4) 0.116(4)
C5I 0.097(4) 0.199(8) 0.095(5) -0.028(5) -0.023(4) 0.064(5)
C6I 0.039(3) 0.259(7) 0.165(5) 0.150(5) -0.016(3) 0.016(4)
C7I 0.212(6) 0.211(7) 0.196(8) -0.077(6) -0.118(6) 0.165(5)
O1I 0.104(3) 0.119(3) 0.065(2) -0.012(2) 0.001(2) -0.001(3)
O2I 0.0628(19) 0.116(3) 0.126(3) 0.038(3) -0.031(2) 0.022(2)
O3I 0.127(3) 0.094(3) 0.120(3) 0.041(2) -0.002(3) -0.062(2)
S1I 0.0793(9) 0.1091(12) 0.0991(11) 0.0210(10) -0.0052(8) -0.0147(9)
C1E 0.133(4) 0.043(2) 0.051(2) 0.018(2) -0.001(3) -0.013(3)
C2E 0.0397(19) 0.081(3) 0.081(3) -0.001(3) -0.006(2) 0.030(2)
C3E 0.0310(19) 0.148(6) 0.070(3) 0.007(4) -0.008(2) -0.008(3)
C4E 0.031(2) 0.085(4) 0.116(4) -0.012(3) 0.002(2) -0.011(2)
C5E 0.060(2) 0.097(4) 0.053(2) -0.017(3) -0.015(2) 0.023(3)
C6E 0.040(2) 0.073(3) 0.093(3) -0.034(3) 0.001(2) 0.013(2)
C10E 0.154(6) 0.131(6) 0.057(3) 0.005(4) 0.023(4) 0.036(5)
C11E 0.0253(17) 0.056(3) 0.119(4) -0.011(3) -0.002(2) 0.0027(18)
C12E 0.051(2) 0.095(4) 0.117(4) 0.003(4) -0.045(2) -0.012(3)
C13E 0.040(2) 0.122(5) 0.087(4) -0.021(4) -0.003(2) 0.008(3)
C14E 0.185(7) 0.114(6) 0.273(10) -0.093(6) -0.124(7) 0.032(6)
C15E 0.387(18) 0.275(15) 0.053(4) -0.040(7) 0.009(7) -0.070(15)
C17E 0.116(5) 0.231(11) 0.064(4) 0.002(5) 0.018(4) -0.019(7)
N1E 0.086(3) 0.101(4) 0.092(4) 0.006(3) -0.012(3) -0.008(3)
N2E 0.0318(17) 0.166(5) 0.090(3) 0.031(4) -0.0089(19) -0.013(3)
O1E 0.095(3) 0.108(3) 0.081(2) 0.020(2) 0.028(2) 0.013(2)
O2E 0.0329(13) 0.106(3) 0.085(2) 0.005(2) -0.0149(14) 0.0119(17)
C20E 0.053(3) 0.079(4) 0.103(4) 0.024(3) 0.030(3) 0.018(3)
C1F 0.055(2) 0.075(3) 0.078(3) 0.008(3) 0.008(2) 0.010(3)
C2F 0.046(3) 0.076(4) 0.187(7) -0.015(4) 0.004(4) 0.028(3)
C3F 0.120(5) 0.091(4) 0.055(3) 0.012(3) 0.017(3) -0.017(4)
C4F 0.153(6) 0.089(4) 0.070(4) -0.023(3) 0.007(4) 0.056(4)
C5F 0.128(5) 0.065(3) 0.086(4) -0.001(3) 0.024(4) -0.015(4)
C6F 0.051(2) 0.101(4) 0.079(3) 0.043(3) 0.012(2) -0.013(3)
C7F 0.166(6) 0.046(3) 0.094(4) 0.038(3) 0.056(4) 0.021(3)
C8F 0.225(7) 0.111(5) 0.074(3) 0.037(4) 0.071(4) -0.007(6)
C9F 0.232(9) 0.131(6) 0.129(5) 0.075(5) 0.074(6) -0.005(7)
O1F 0.0385(15) 0.077(2) 0.148(4) 0.025(2) 0.0169(19) -0.0127(17)
C20F 0.089(4) 0.157(7) 0.081(4) 0.036(4) 0.013(3) -0.026(5)
C1G 0.0342(19) 0.105(4) 0.070(3) 0.007(3) -0.014(2) -0.023(2)
C2G 0.052(2) 0.057(3) 0.152(6) -0.001(3) 0.014(3) 0.040(2)
C3G 0.070(3) 0.197(7) 0.082(4) 0.069(4) -0.004(3) -0.032(4)
C4G 0.051(3) 0.201(7) 0.094(4) -0.015(5) -0.025(3) 0.053(4)
C5G 0.055(2) 0.108(4) 0.142(6) 0.029(4) -0.013(3) -0.049(3)
C6G 0.059(3) 0.053(3) 0.130(5) 0.026(3) 0.004(3) 0.014(2)
O1G 0.062(2) 0.096(3) 0.142(3) -0.066(2) 0.022(2) -0.006(2)
C20G 0.061(3) 0.093(4) 0.168(6) 0.056(4) -0.022(4) 0.016(3)
C1H 0.118(4) 0.078(3) 0.046(2) 0.003(3) 0.034(3) 0.040(3)
C2H 0.101(4) 0.034(2) 0.084(3) -0.007(2) 0.009(3) 0.017(2)
C3H 0.086(4) 0.055(3) 0.101(4) 0.019(3) 0.025(3) 0.000(3)
C4H 0.124(5) 0.090(5) 0.096(4) -0.002(4) 0.052(4) 0.005(4)
C5H 0.080(4) 0.110(5) 0.090(4) 0.007(4) 0.027(3) -0.014(4)
C6H 0.090(3) 0.080(3) 0.070(3) -0.025(3) 0.037(2) 0.041(3)
C7H 0.148(5) 0.040(2) 0.106(4) 0.038(3) 0.063(3) 0.011(3)
C8H 0.227(8) 0.037(3) 0.139(6) 0.013(4) 0.031(6) -0.026(4)
C9H 0.461(18) 0.086(4) 0.160(7) 0.087(4) -0.036(10) -0.109(7)
O1H 0.073(2) 0.077(2) 0.099(3) -0.003(2) 0.003(2) 0.0336(19)
C20H 0.033(2) 0.054(3) 0.141(5) -0.035(3) 0.021(2) -0.010(2)
C1M 0.129(5) 0.075(3) 0.085(4) 0.037(3) 0.015(4) -0.030(4)
C2M 0.123(5) 0.103(4) 0.106(5) -0.032(4) 0.033(4) 0.041(4)
C3M 0.189(7) 0.143(6) 0.087(4) 0.064(4) 0.064(4) 0.062(6)
C4M 0.52(2) 0.110(5) 0.082(5) 0.041(4) -0.049(8) -0.140(9)
C5M 0.251(11) 0.083(6) 0.206(10) -0.023(6) -0.078(9) -0.034(7)
C6M 0.196(6) 0.070(4) 0.196(8) -0.017(4) -0.085(6) 0.082(4)
C7M 0.60(3) 0.183(11) 0.097(7) -0.050(7) -0.042(13) 0.121(16)
O1M 0.067(2) 0.207(6) 0.125(4) -0.036(4) 0.028(2) -0.069(3)
O2M 0.087(3) 0.090(3) 0.126(4) 0.007(3) -0.031(2) -0.010(2)
O3M 0.098(3) 0.105(3) 0.071(2) 0.019(2) 0.009(2) 0.000(3)
S1M 0.0776(8) 0.0748(9) 0.0826(9) 0.0034(8) 0.0018(7) -0.0014(8)
N1L 0.0392(18) 0.065(2) 0.116(3) -0.026(3) 0.008(2) 0.0047(19)
C2L 0.059(3) 0.109(4) 0.072(3) -0.032(3) -0.020(2) 0.031(3)
C3L 0.066(3) 0.110(5) 0.071(3) -0.001(3) 0.023(3) 0.016(3)
C4L 0.0250(17) 0.080(3) 0.072(3) 0.009(3) -0.0084(18) 0.005(2)
C5L 0.060(3) 0.101(4) 0.091(4) -0.027(3) -0.008(3) 0.037(3)
C6L 0.077(3) 0.084(4) 0.036(2) -0.003(2) 0.001(2) 0.002(3)
C7L 0.057(2) 0.042(2) 0.074(3) 0.010(2) 0.021(2) 0.009(2)
C8L 0.066(3) 0.048(2) 0.084(3) 0.006(2) 0.018(2) -0.029(2)
C9L 0.034(2) 0.051(3) 0.163(5) 0.030(3) 0.026(3) -0.015(2)
N10L 0.068(2) 0.075(3) 0.062(2) 0.020(2) 0.008(2) -0.022(2)
C11L 0.094(3) 0.085(3) 0.082(3) 0.067(2) 0.040(3) -0.005(3)
C12L 0.050(2) 0.066(3) 0.088(3) 0.036(3) -0.013(2) -0.015(2)
C13L 0.088(4) 0.085(4) 0.118(5) -0.006(4) 0.040(3) -0.030(3)
C14L 0.058(3) 0.125(5) 0.107(4) 0.061(4) 0.023(3) -0.002(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
C1A C2A 1.356(7) . ?
C1A O1A 1.377(6) . ?
C1A C6A 1.459(6) . ?
C2A C3A 1.400(7) . ?
C2A C20A 1.535(4) . ?
C3A C4A 1.423(7) . ?
C3A H3A 0.9600 . ?
C4A C5A 1.365(6) . ?
C4A C10A 1.528(4) . ?
C5A C6A 1.311(6) . ?
C5A H5A 0.9600 . ?
C6A C20D 1.527(4) . ?
C10A N1A 1.418(7) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C11A O2A 1.140(8) . ?
C11A N1A 1.365(7) . ?
C11A N2A 1.458(7) . ?
C12A N2A 1.379(5) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9600 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9600 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9600 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9600 . ?
C17A H17A 0.9600 . ?
N1A H1A 0.9600 . ?
N2A H2A 0.9600 . ?
C20A C6B 1.528(4) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C1B O1B 1.398(6) . ?
C1B C6B 1.339(7) . ?
C1B C2B 1.399(6) . ?
C2B C3B 1.502(7) . ?
C2B C20B 1.532(4) . ?
C3B C4B 1.332(7) . ?
C3B H3B 0.9600 . ?
C4B C5B 1.386(7) . ?
C4B H4B 0.9600 . ?
C5B C6B 1.460(9) . ?
C5B H5B 0.9600 . ?
C7B O1B 1.4991(19) . ?
C7B C8B 1.531(4) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C8B C9B 1.529(4) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C20B C6C 1.530(4) . ?
C20B H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C1C O1C 1.350(7) . ?
C1C C2C 1.346(8) . ?
C1C C6C 1.409(7) . ?
C2C C3C 1.355(9) . ?
C2C C20C 1.534(4) . ?
C3C C4C 1.473(9) . ?
C3C H3C 0.9600 . ?
C4C C5C 1.391(9) . ?
C4C H4C 0.9600 . ?
C5C C6C 1.382(7) . ?
C5C H5C 0.9600 . ?
C20C C6D 1.526(4) . ?
C20C H20E 0.9600 . ?
C20C H20F 0.9600 . ?
C1D C6D 1.362(7) . ?
C1D C2D 1.430(7) . ?
C1D O1D 1.493(6) . ?
C2D C3D 1.398(8) . ?
C2D C20D 1.529(4) . ?
C3D C4D 1.403(7) . ?
C3D H3D 0.9600 . ?
C4D C5D 1.341(7) . ?
C4D H4D 0.9600 . ?
C5D C6D 1.381(8) . ?
C5D H5D 0.9600 . ?
C7D O1D 1.372(7) . ?
C7D C8D 1.534(4) . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C8D C9D 1.528(4) . ?
C8D H8D1 0.9600 . ?
C8D H8D2 0.9600 . ?
C9D H9D1 0.9599 . ?
C9D H9D2 0.9599 . ?
C9D H9D3 0.9599 . ?
C20D H20G 0.9600 . ?
C20D H20H 0.9600 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I S1I 1.789(3) . ?
C2I C3I 1.3900 . ?
C2I H2I 0.9600 . ?
C3I C4I 1.3900 . ?
C3I H3I 0.9600 . ?
C4I C5I 1.3900 . ?
C4I C7I 1.532(4) . ?
C5I C6I 1.3900 . ?
C5I H5I 0.9600 . ?
C6I H6I 0.9600 . ?
C7I H7I1 0.9599 . ?
C7I H7I2 0.9599 . ?
C7I H7I3 0.9599 . ?
O1I S1I 1.439(4) . ?
O2I S1I 1.464(4) . ?
O3I S1I 1.489(5) . ?
C1E O1E 1.378(5) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E C20E 1.533(3) . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9600 . ?
C4E C5E 1.3900 . ?
C4E C10E 1.530(4) . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9600 . ?
C6E C20H 1.535(4) . ?
C10E N1E 1.351(4) . ?
C10E H10C 0.9600 . ?
C10E H10D 0.9600 . ?
C11E O2E 1.245(5) . ?
C11E N2E 1.392(8) . ?
C11E N1E 1.412(7) . ?
C12E C13E 1.3900 . ?
C12E C17E 1.3900 . ?
C12E N2E 1.382(6) . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9600 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9600 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9600 . ?
C16E C17E 1.3900 . ?
C16E H16E 0.9600 . ?
C17E H17E 0.9600 . ?
N1E H1E 0.9600 . ?
N2E H2E 0.9600 . ?
C20E C6F 1.533(4) . ?
C20E H20I 0.9600 . ?
C20E H20J 0.9600 . ?
C1F O1F 1.320(5) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C2F C20F 1.532(4) . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9600 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9600 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9600 . ?
C7F O1F 1.494(7) . ?
C7F C8F 1.537(4) . ?
C7F H7F1 0.9600 . ?
C7F H7F2 0.9600 . ?
C8F C9F 1.530(4) . ?
C8F H8F1 0.9600 . ?
C8F H8F2 0.9600 . ?
C9F H9F1 0.9599 . ?
C9F H9F2 0.9599 . ?
C9F H9F3 0.9599 . ?
C20F C6G 1.535(4) . ?
C20F H20K 0.9600 . ?
C20F H20L 0.9600 . ?
C1G O1G 1.382(5) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C2G C20G 1.532(4) . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9600 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9600 . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9600 . ?
C20G C6H 1.524(4) . ?
C20G H20M 0.9600 . ?
C20G H20N 0.9600 . ?
C1H C6H 1.404(8) . ?
C1H C2H 1.425(7) . ?
C1H O1H 1.393(7) . ?
C2H C3H 1.422(8) . ?
C2H C20H 1.534(4) . ?
C3H C4H 1.390(9) . ?
C3H H3H 0.9600 . ?
C4H C5H 1.418(10) . ?
C4H H4H 0.9600 . ?
C5H C6H 1.315(9) . ?
C5H H5H 0.9600 . ?
C7H O1H 1.4988(19) . ?
C7H C8H 1.533(4) . ?
C7H H7H1 0.9600 . ?
C7H H7H2 0.9600 . ?
C8H C9H 1.527(5) . ?
C8H H8H1 0.9600 . ?
C8H H8H2 0.9600 . ?
C9H H9H1 0.9599 . ?
C9H H9H2 0.9599 . ?
C9H H9H3 0.9599 . ?
C20H H20O 0.9600 . ?
C20H H20P 0.9600 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M S1M 1.751(3) . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9600 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9600 . ?
C4M C5M 1.3900 . ?
C4M C7M 1.530(5) . ?
C5M C6M 1.3900 . ?
C5M H5M 0.9600 . ?
C6M H6M 0.9600 . ?
C7M H7M1 0.9599 . ?
C7M H7M2 0.9599 . ?
C7M H7M3 0.9599 . ?
O1M S1M 1.402(5) . ?
O2M S1M 1.362(5) . ?
O3M S1M 1.468(4) . ?
N1L C2L 1.3900 . ?
N1L C6L 1.3900 . ?
N1L C13L 1.401(6) . ?
C2L C3L 1.3900 . ?
C2L H2L 0.9600 . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9600 . ?
C4L C5L 1.3900 . ?
C4L C7L 1.478(3) . ?
C5L C6L 1.3900 . ?
C5L H5L 0.9600 . ?
C6L H6L 0.9600 . ?
C7L C8L 1.3900 . ?
C7L C12L 1.3900 . ?
C8L C9L 1.3900 . ?
C8L H8L 0.9600 . ?
C9L N10L 1.3900 . ?
C9L H9L 0.9600 . ?
N10L C11L 1.3900 . ?
N10L C14L 1.522(4) . ?
C11L C12L 1.3900 . ?
C11L H11L 0.9600 . ?
C12L H12L 0.9600 . ?
C13L H13B 0.9599 . ?
C13L H13C 0.9599 . ?
C13L H13D 0.9599 . ?
C14L H14B 0.9599 . ?
C14L H14C 0.9599 . ?
C14L H14D 0.9599 . ?

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
C2A C1A O1A 119.2(4) . . ?
C2A C1A C6A 123.1(4) . . ?
O1A C1A C6A 117.8(4) . . ?
C1A C2A C3A 116.2(4) . . ?
C1A C2A C20A 124.3(4) . . ?
C3A C2A C20A 119.3(4) . . ?
C2A C3A C4A 123.1(5) . . ?
C2A C3A H3A 118.4 . . ?
C4A C3A H3A 118.5 . . ?
C5A C4A C3A 114.4(4) . . ?
C5A C4A C10A 124.8(4) . . ?
C3A C4A C10A 120.4(4) . . ?
C6A C5A C4A 127.7(4) . . ?
C6A C5A H5A 116.1 . . ?
C4A C5A H5A 116.1 . . ?
C5A C6A C1A 115.1(4) . . ?
C5A C6A C20D 127.1(4) . . ?
C1A C6A C20D 117.8(4) . . ?
N1A C10A C4A 121.6(4) . . ?
N1A C10A H10A 106.9 . . ?
C4A C10A H10A 106.9 . . ?
N1A C10A H10B 106.9 . . ?
C4A C10A H10B 106.9 . . ?
H10A C10A H10B 106.7 . . ?
O2A C11A N1A 132.1(5) . . ?
O2A C11A N2A 124.2(5) . . ?
N1A C11A N2A 103.7(5) . . ?
N2A C12A C13A 119.0(3) . . ?
N2A C12A C17A 121.0(3) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C11A N1A C10A 119.0(4) . . ?
C11A N1A H1A 120.5 . . ?
C10A N1A H1A 120.5 . . ?
C12A N2A C11A 125.4(5) . . ?
C12A N2A H2A 117.3 . . ?
C11A N2A H2A 117.3 . . ?
C6B C20A C2A 112.4(4) . . ?
C6B C20A H20A 109.1 . . ?
C2A C20A H20A 109.1 . . ?
C6B C20A H20B 109.1 . . ?
C2A C20A H20B 109.1 . . ?
H20A C20A H20B 107.8 . . ?
O1B C1B C6B 118.8(4) . . ?
O1B C1B C2B 121.1(4) . . ?
C6B C1B C2B 120.1(5) . . ?
C1B C2B C3B 121.2(4) . . ?
C1B C2B C20B 118.9(4) . . ?
C3B C2B C20B 119.8(4) . . ?
C4B C3B C2B 113.5(4) . . ?
C4B C3B H3B 123.2 . . ?
C2B C3B H3B 123.2 . . ?
C3B C4B C5B 128.0(5) . . ?
C3B C4B H4B 116.0 . . ?
C5B C4B H4B 116.0 . . ?
C4B C5B C6B 115.6(5) . . ?
C4B C5B H5B 122.2 . . ?
C6B C5B H5B 122.2 . . ?
C1B C6B C5B 121.4(4) . . ?
C1B C6B C20A 124.0(5) . . ?
C5B C6B C20A 114.1(4) . . ?
O1B C7B C8B 103.3(4) . . ?
O1B C7B H7B1 111.0 . . ?
C8B C7B H7B1 111.1 . . ?
O1B C7B H7B2 111.1 . . ?
C8B C7B H7B2 111.2 . . ?
H7B1 C7B H7B2 109.1 . . ?
C9B C8B C7B 88.3(8) . . ?
C9B C8B H8B1 113.9 . . ?
C7B C8B H8B1 113.9 . . ?
C9B C8B H8B2 113.9 . . ?
C7B C8B H8B2 113.9 . . ?
H8B1 C8B H8B2 111.1 . . ?
C8B C9B H9B1 109.4 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C1B O1B C7B 123.8(3) . . ?
C2B C20B C6C 109.8(4) . . ?
C2B C20B H20C 109.7 . . ?
C6C C20B H20C 109.7 . . ?
C2B C20B H20D 109.7 . . ?
C6C C20B H20D 109.7 . . ?
H20C C20B H20D 108.2 . . ?
O1C C1C C2C 122.7(5) . . ?
O1C C1C C6C 115.3(5) . . ?
C2C C1C C6C 122.0(5) . . ?
C3C C2C C1C 119.7(4) . . ?
C3C C2C C20C 116.0(5) . . ?
C1C C2C C20C 123.9(5) . . ?
C2C C3C C4C 122.5(5) . . ?
C2C C3C H3C 118.8 . . ?
C4C C3C H3C 118.8 . . ?
C5C C4C C3C 114.0(5) . . ?
C5C C4C H4C 123.0 . . ?
C3C C4C H4C 123.0 . . ?
C6C C5C C4C 123.6(6) . . ?
C6C C5C H5C 118.2 . . ?
C4C C5C H5C 118.2 . . ?
C5C C6C C1C 117.7(5) . . ?
C5C C6C C20B 122.5(4) . . ?
C1C C6C C20B 119.3(4) . . ?
C6D C20C C2C 109.4(3) . . ?
C6D C20C H20E 109.8 . . ?
C2C C20C H20E 109.8 . . ?
C6D C20C H20F 109.8 . . ?
C2C C20C H20F 109.8 . . ?
H20E C20C H20F 108.2 . . ?
C6D C1D C2D 123.5(4) . . ?
C6D C1D O1D 123.7(4) . . ?
C2D C1D O1D 111.7(4) . . ?
C3D C2D C1D 115.0(4) . . ?
C3D C2D C20D 120.5(4) . . ?
C1D C2D C20D 124.4(4) . . ?
C4D C3D C2D 121.6(4) . . ?
C4D C3D H3D 119.2 . . ?
C2D C3D H3D 119.2 . . ?
C5D C4D C3D 118.7(6) . . ?
C5D C4D H4D 120.6 . . ?
C3D C4D H4D 120.6 . . ?
C4D C5D C6D 123.7(5) . . ?
C4D C5D H5D 118.1 . . ?
C6D C5D H5D 118.1 . . ?
C1D C6D C5D 116.7(4) . . ?
C1D C6D C20C 117.2(4) . . ?
C5D C6D C20C 126.1(4) . . ?
O1D C7D C8D 107.0(6) . . ?
O1D C7D H7D1 110.3 . . ?
C8D C7D H7D1 110.3 . . ?
O1D C7D H7D2 110.3 . . ?
C8D C7D H7D2 110.3 . . ?
H7D1 C7D H7D2 108.6 . . ?
C9D C8D C7D 97.4(8) . . ?
C9D C8D H8D1 112.2 . . ?
C7D C8D H8D1 112.3 . . ?
C9D C8D H8D2 112.3 . . ?
C7D C8D H8D2 112.3 . . ?
H8D1 C8D H8D2 109.9 . . ?
C8D C9D H9D1 109.4 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C8D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7D O1D C1D 115.5(4) . . ?
C6A C20D C2D 110.0(4) . . ?
C6A C20D H20G 109.6 . . ?
C2D C20D H20G 109.7 . . ?
C6A C20D H20H 109.7 . . ?
C2D C20D H20H 109.7 . . ?
H20G C20D H20H 108.2 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I S1I 111.38(16) . . ?
C6I C1I S1I 128.58(16) . . ?
C1I C2I C3I 120.0 . . ?
C1I C2I H2I 120.0 . . ?
C3I C2I H2I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C5I C4I C7I 119.2(4) . . ?
C3I C4I C7I 120.5(4) . . ?
C6I C5I C4I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C4I C7I H7I1 109.5 . . ?
C4I C7I H7I2 109.5 . . ?
H7I1 C7I H7I2 109.5 . . ?
C4I C7I H7I3 109.5 . . ?
H7I1 C7I H7I3 109.5 . . ?
H7I2 C7I H7I3 109.5 . . ?
O1I S1I O2I 108.8(3) . . ?
O1I S1I O3I 107.5(3) . . ?
O2I S1I O3I 113.6(3) . . ?
O1I S1I C1I 109.4(2) . . ?
O2I S1I C1I 110.4(2) . . ?
O3I S1I C1I 106.9(2) . . ?
O1E C1E C2E 114.5(2) . . ?
O1E C1E C6E 125.5(2) . . ?
C2E C1E C6E 120.0 . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E C20E 116.5(2) . . ?
C1E C2E C20E 123.2(2) . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E C10E 117.6(2) . . ?
C5E C4E C10E 122.3(2) . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E C20H 119.6(3) . . ?
C1E C6E C20H 120.4(3) . . ?
N1E C10E C4E 114.7(4) . . ?
N1E C10E H10C 108.6 . . ?
C4E C10E H10C 108.6 . . ?
N1E C10E H10D 108.6 . . ?
C4E C10E H10D 108.6 . . ?
H10C C10E H10D 107.6 . . ?
O2E C11E N2E 120.5(5) . . ?
O2E C11E N1E 121.1(5) . . ?
N2E C11E N1E 118.3(4) . . ?
C13E C12E C17E 120.0 . . ?
C13E C12E N2E 128.9(3) . . ?
C17E C12E N2E 110.4(3) . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C13E C14E C15E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C16E C15E C14E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C17E C16E C15E 120.0 . . ?
C17E C16E H16E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
C16E C17E C12E 120.0 . . ?
C16E C17E H17E 120.0 . . ?
C12E C17E H17E 120.0 . . ?
C10E N1E C11E 121.5(5) . . ?
C10E N1E H1E 119.3 . . ?
C11E N1E H1E 119.2 . . ?
C11E N2E C12E 125.8(4) . . ?
C11E N2E H2E 117.1 . . ?
C12E N2E H2E 117.1 . . ?
C6F C20E C2E 113.3(3) . . ?
C6F C20E H20I 108.9 . . ?
C2E C20E H20I 108.9 . . ?
C6F C20E H20J 108.9 . . ?
C2E C20E H20J 108.9 . . ?
H20I C20E H20J 107.7 . . ?
O1F C1F C2F 116.3(2) . . ?
O1F C1F C6F 123.4(2) . . ?
C2F C1F C6F 120.0 . . ?
C1F C2F C3F 120.0 . . ?
C1F C2F C20F 126.1(3) . . ?
C3F C2F C20F 113.8(3) . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F C20E 120.5(2) . . ?
C1F C6F C20E 118.7(2) . . ?
O1F C7F C8F 107.1(4) . . ?
O1F C7F H7F1 110.3 . . ?
C8F C7F H7F1 110.3 . . ?
O1F C7F H7F2 110.3 . . ?
C8F C7F H7F2 110.3 . . ?
H7F1 C7F H7F2 108.6 . . ?
C9F C8F C7F 108.6(5) . . ?
C9F C8F H8F1 110.0 . . ?
C7F C8F H8F1 110.0 . . ?
C9F C8F H8F2 110.0 . . ?
C7F C8F H8F2 109.9 . . ?
H8F1 C8F H8F2 108.3 . . ?
C8F C9F H9F1 109.5 . . ?
C8F C9F H9F2 109.5 . . ?
H9F1 C9F H9F2 109.5 . . ?
C8F C9F H9F3 109.5 . . ?
H9F1 C9F H9F3 109.5 . . ?
H9F2 C9F H9F3 109.5 . . ?
C1F O1F C7F 114.6(4) . . ?
C6G C20F C2F 113.7(3) . . ?
C6G C20F H20K 108.9 . . ?
C2F C20F H20K 108.9 . . ?
C6G C20F H20L 108.8 . . ?
C2F C20F H20L 108.8 . . ?
H20K C20F H20L 107.7 . . ?
O1G C1G C2G 117.3(3) . . ?
O1G C1G C6G 122.7(3) . . ?
C2G C1G C6G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G C20G 117.7(3) . . ?
C1G C2G C20G 122.2(3) . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G C20F 117.7(3) . . ?
C1G C6G C20F 122.3(3) . . ?
C6H C20G C2G 110.2(3) . . ?
C6H C20G H20M 109.6 . . ?
C2G C20G H20M 109.6 . . ?
C6H C20G H20N 109.6 . . ?
C2G C20G H20N 109.6 . . ?
H20M C20G H20N 108.1 . . ?
C6H C1H C2H 126.8(5) . . ?
C6H C1H O1H 117.9(5) . . ?
C2H C1H O1H 115.2(5) . . ?
C3H C2H C1H 115.0(4) . . ?
C3H C2H C20H 121.0(5) . . ?
C1H C2H C20H 123.9(5) . . ?
C4H C3H C2H 119.6(6) . . ?
C4H C3H H3H 120.2 . . ?
C2H C3H H3H 120.2 . . ?
C3H C4H C5H 118.4(6) . . ?
C3H C4H H4H 120.8 . . ?
C5H C4H H4H 120.8 . . ?
C6H C5H C4H 126.7(6) . . ?
C6H C5H H5H 116.7 . . ?
C4H C5H H5H 116.7 . . ?
C5H C6H C1H 112.7(5) . . ?
C5H C6H C20G 121.9(5) . . ?
C1H C6H C20G 125.3(5) . . ?
O1H C7H C8H 110.0(3) . . ?
O1H C7H H7H1 109.7 . . ?
C8H C7H H7H1 109.7 . . ?
O1H C7H H7H2 109.7 . . ?
C8H C7H H7H2 109.6 . . ?
H7H1 C7H H7H2 108.2 . . ?
C9H C8H C7H 113.7(5) . . ?
C9H C8H H8H1 108.8 . . ?
C7H C8H H8H1 108.8 . . ?
C9H C8H H8H2 108.8 . . ?
C7H C8H H8H2 108.8 . . ?
H8H1 C8H H8H2 107.7 . . ?
C8H C9H H9H1 109.5 . . ?
C8H C9H H9H2 109.5 . . ?
H9H1 C9H H9H2 109.5 . . ?
C8H C9H H9H3 109.4 . . ?
H9H1 C9H H9H3 109.5 . . ?
H9H2 C9H H9H3 109.5 . . ?
C1H O1H C7H 111.5(3) . . ?
C2H C20H C6E 109.7(3) . . ?
C2H C20H H20O 109.7 . . ?
C6E C20H H20O 109.7 . . ?
C2H C20H H20P 109.7 . . ?
C6E C20H H20P 109.7 . . ?
H20O C20H H20P 108.2 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M S1M 117.1(2) . . ?
C6M C1M S1M 122.7(2) . . ?
C3M C2M C1M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M C7M 131.4(6) . . ?
C3M C4M C7M 108.5(6) . . ?
C4M C5M C6M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C4M C7M H7M1 109.5 . . ?
C4M C7M H7M2 109.5 . . ?
H7M1 C7M H7M2 109.5 . . ?
C4M C7M H7M3 109.5 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?
O2M S1M O1M 118.1(3) . . ?
O2M S1M O3M 113.9(3) . . ?
O1M S1M O3M 115.0(3) . . ?
O2M S1M C1M 99.7(3) . . ?
O1M S1M C1M 108.1(3) . . ?
O3M S1M C1M 98.6(2) . . ?
C2L N1L C6L 120.0 . . ?
C2L N1L C13L 121.6(3) . . ?
C6L N1L C13L 118.4(3) . . ?
N1L C2L C3L 120.0 . . ?
N1L C2L H2L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C3L C4L C7L 119.8(2) . . ?
C5L C4L C7L 120.2(2) . . ?
C6L C5L C4L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C6L N1L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
N1L C6L H6L 120.0 . . ?
C8L C7L C12L 120.0 . . ?
C8L C7L C4L 119.00(18) . . ?
C12L C7L C4L 120.76(18) . . ?
C9L C8L C7L 120.0 . . ?
C9L C8L H8L 120.0 . . ?
C7L C8L H8L 120.0 . . ?
N10L C9L C8L 120.0 . . ?
N10L C9L H9L 120.0 . . ?
C8L C9L H9L 120.0 . . ?
C9L N10L C11L 120.0 . . ?
C9L N10L C14L 123.8(3) . . ?
C11L N10L C14L 116.2(3) . . ?
N10L C11L C12L 120.0 . . ?
N10L C11L H11L 120.0 . . ?
C12L C11L H11L 120.0 . . ?
C11L C12L C7L 120.0 . . ?
C11L C12L H12L 120.0 . . ?
C7L C12L H12L 120.0 . . ?
N1L C13L H13B 109.5 . . ?
N1L C13L H13C 109.5 . . ?
H13B C13L H13C 109.5 . . ?
N1L C13L H13D 109.5 . . ?
H13B C13L H13D 109.5 . . ?
H13C C13L H13D 109.5 . . ?
N10L C14L H14B 109.5 . . ?
N10L C14L H14C 109.5 . . ?
H14B C14L H14C 109.5 . . ?
N10L C14L H14D 109.5 . . ?
H14B C14L H14D 109.5 . . ?
H14C C14L H14D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        69.98
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.055