# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_XX.CIF
_database_code_depnum_ccdc_archive 'CCDC 273461'

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
4-p-hydroxyphenyl-2,2,4-trimethylchroman; Morpholine
;
_chemical_name_common 'Dianin Morpholine Clathrate'
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C58 H69 N O7'
_chemical_formula_weight 892.14

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 11.0956(8)
_cell_length_b 16.0377(11)
_cell_length_c 26.6878(19)
_cell_angle_alpha 89.935(2)
_cell_angle_beta 89.9310(10)
_cell_angle_gamma 77.3870(10)
_cell_volume 4634.4(6)
_cell_formula_units_Z 4
_cell_measurement_temperature 100
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?

_exptl_crystal_description Prismatic
_exptl_crystal_colour Colorless
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.279
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1920
_exptl_absorpt_coefficient_mu 0.083
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min 0.9796
_exptl_absorpt_correction_T_max 0.9918
_exptl_absorpt_process_details ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 29582
_diffrn_reflns_av_R_equivalents 0.0382
_diffrn_reflns_av_sigmaI/netI 0.0957
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -35
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 1.53
_diffrn_reflns_theta_max 28.34
_reflns_number_total 20505
_reflns_number_gt 14269
_reflns_threshold_expression >2sigma(I)

_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_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^)+(0.0651P)^2^+1.9895P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_coef 0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 20505
_refine_ls_number_parameters 1240
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1222
_refine_ls_R_factor_gt 0.0849
_refine_ls_wR_factor_ref 0.1822
_refine_ls_wR_factor_gt 0.1624
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_restrained_S_all 1.071
_refine_ls_shift/su_max 6.276
_refine_ls_shift/su_mean 0.057

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
O2C O 0.06244(17) 0.90826(12) 0.09315(7) 0.0140(4) Uani 1 1 d . . .
O1C O 0.70631(18) 0.72239(12) 0.17779(7) 0.0157(4) Uani 1 1 d . . .
O1G O 0.36857(18) 1.04526(13) -0.01923(8) 0.0200(5) Uani 1 1 d . . .
C6C C 0.6367(3) 0.66926(18) 0.19749(10) 0.0134(6) Uani 1 1 d . . .
N4G N 0.1752(2) 0.96828(15) 0.01573(10) 0.0136(5) Uani 1 1 d . . .
C14C C 0.1521(3) 0.87965(18) 0.12745(10) 0.0128(6) Uani 1 1 d . . .
C5C C 0.5242(2) 0.69705(17) 0.22229(10) 0.0108(6) Uani 1 1 d . . .
C10C C 0.4674(3) 0.63426(18) 0.24243(11) 0.0153(6) Uani 1 1 d . . .
H8C H 0.3914 0.6515 0.2599 0.018 Uiso 1 1 calc R . .
C12C C 0.3108(3) 0.76574(17) 0.16173(11) 0.0128(6) Uani 1 1 d . . .
H3C H 0.3507 0.7069 0.1617 0.015 Uiso 1 1 calc R . .
C3C C 0.5669(2) 0.84215(17) 0.21706(10) 0.0108(6) Uani 1 1 d . . .
H10C H 0.5266 0.9030 0.2122 0.013 Uiso 1 1 calc R . .
H9C H 0.6214 0.8386 0.2467 0.013 Uiso 1 1 calc R . .
C4C C 0.4661(2) 0.79227(17) 0.22863(10) 0.0113(6) Uani 1 1 d . . .
C17C C 0.7527(3) 0.85820(19) 0.16919(12) 0.0183(7) Uani 1 1 d . . .
H15C H 0.7982 0.8502 0.2009 0.027 Uiso 1 1 calc R . .
H16C H 0.7199 0.9193 0.1634 0.027 Uiso 1 1 calc R . .
H14C H 0.8084 0.8347 0.1417 0.027 Uiso 1 1 calc R . .
C2C C 0.6466(3) 0.81220(17) 0.17158(11) 0.0130(6) Uani 1 1 d . . .
C9C C 0.5191(3) 0.54813(19) 0.23743(12) 0.0188(7) Uani 1 1 d . . .
H7C H 0.4784 0.5070 0.2511 0.023 Uiso 1 1 calc R . .
C15C C 0.1897(3) 0.93533(18) 0.16150(11) 0.0143(6) Uani 1 1 d . . .
H1C H 0.1474 0.9936 0.1624 0.017 Uiso 1 1 calc R . .
C19C C 0.4266(3) 0.81099(19) 0.28369(10) 0.0159(6) Uani 1 1 d . . .
H12C H 0.3559 0.7856 0.2913 0.024 Uiso 1 1 calc R . .
H13C H 0.4032 0.8729 0.2889 0.024 Uiso 1 1 calc R . .
H11C H 0.4955 0.7864 0.3059 0.024 Uiso 1 1 calc R . .
C13C C 0.2128(3) 0.79413(18) 0.12909(11) 0.0133(6) Uani 1 1 d . . .
H4C H 0.1868 0.7544 0.1075 0.016 Uiso 1 1 calc R . .
C18C C 0.5786(3) 0.82144(19) 0.12170(11) 0.0172(6) Uani 1 1 d . . .
H17C H 0.6380 0.8041 0.0944 0.026 Uiso 1 1 calc R . .
H19C H 0.5357 0.8811 0.1169 0.026 Uiso 1 1 calc R . .
H18C H 0.5183 0.7850 0.1216 0.026 Uiso 1 1 calc R . .
C2G C 0.3741(3) 0.95682(19) -0.02693(12) 0.0184(7) Uani 1 1 d . . .
H7G H 0.4616 0.9257 -0.0276 0.022 Uiso 1 1 calc R . .
H8G H 0.3372 0.9488 -0.0599 0.022 Uiso 1 1 calc R . .
C8C C 0.6302(3) 0.52191(19) 0.21251(11) 0.0185(7) Uani 1 1 d . . .
H6C H 0.6657 0.4627 0.2088 0.022 Uiso 1 1 calc R . .
C7C C 0.6894(3) 0.58222(18) 0.19292(11) 0.0166(6) Uani 1 1 d . . .
H5C H 0.7664 0.5643 0.1763 0.020 Uiso 1 1 calc R . .
C16C C 0.2880(3) 0.90672(18) 0.19391(11) 0.0148(6) Uani 1 1 d . . .
H2C H 0.3123 0.9461 0.2163 0.018 Uiso 1 1 calc R . .
C5G C 0.1702(3) 1.06208(18) 0.02161(12) 0.0171(6) Uani 1 1 d . . .
H3G H 0.2043 1.0729 0.0546 0.021 Uiso 1 1 calc R . .
H4G H 0.0833 1.0943 0.0200 0.021 Uiso 1 1 calc R . .
C11C C 0.3522(2) 0.82104(18) 0.19438(10) 0.0116(6) Uani 1 1 d . . .
C3G C 0.3065(3) 0.91976(18) 0.01358(12) 0.0176(6) Uani 1 1 d . . .
H9G H 0.3094 0.8588 0.0064 0.021 Uiso 1 1 calc R . .
H10G H 0.3470 0.9234 0.0463 0.021 Uiso 1 1 calc R . .
C6G C 0.2440(3) 1.09172(19) -0.01949(13) 0.0212(7) Uani 1 1 d . . .
H6G H 0.2061 1.0842 -0.0523 0.025 Uiso 1 1 calc R . .
H5G H 0.2418 1.1533 -0.0151 0.025 Uiso 1 1 calc R . .
O2A O 0.06732(19) 0.79801(13) 0.01973(8) 0.0161(4) Uani 1 1 d . . .
O1A O -0.49417(18) 0.60453(12) -0.04333(7) 0.0151(4) Uani 1 1 d . . .
C14A C -0.0097(2) 0.74192(17) 0.01955(11) 0.0122(6) Uani 1 1 d . . .
C13A C -0.0620(3) 0.71801(18) 0.06311(11) 0.0143(6) Uani 1 1 d . . .
H5A H -0.0425 0.7393 0.0946 0.017 Uiso 1 1 calc R . .
C18A C -0.4426(3) 0.73753(18) -0.01938(11) 0.0144(6) Uani 1 1 d . . .
H20A H -0.3642 0.7212 -0.0375 0.022 Uiso 1 1 calc R . .
H18A H -0.4327 0.7741 0.0090 0.022 Uiso 1 1 calc R . .
H19A H -0.5064 0.7687 -0.0419 0.022 Uiso 1 1 calc R . .
C16A C -0.1191(3) 0.65414(17) -0.02775(11) 0.0138(6) Uani 1 1 d . . .
H3A H -0.1378 0.6327 -0.0593 0.017 Uiso 1 1 calc R . .
C5A C -0.2760(3) 0.53236(17) -0.03760(11) 0.0123(6) Uani 1 1 d . . .
C12A C -0.1427(3) 0.66307(18) 0.06076(11) 0.0134(6) Uani 1 1 d . . .
H4A H -0.1783 0.6480 0.0909 0.016 Uiso 1 1 calc R . .
C9A C -0.1925(3) 0.44339(18) -0.10900(11) 0.0164(6) Uani 1 1 d . . .
H7A H -0.1248 0.4058 -0.1246 0.020 Uiso 1 1 calc R . .
C15A C -0.0386(2) 0.70943(17) -0.02590(11) 0.0124(6) Uani 1 1 d . . .
H2A H -0.0032 0.7250 -0.0560 0.015 Uiso 1 1 calc R . .
C2A C -0.4808(3) 0.65726(17) -0.00014(11) 0.0130(6) Uani 1 1 d . . .
C6A C -0.3893(3) 0.55354(16) -0.06309(10) 0.0113(6) Uani 1 1 d . . .
C10A C -0.1794(3) 0.47604(17) -0.06200(11) 0.0133(6) Uani 1 1 d . . .
H6A H -0.1019 0.4597 -0.0456 0.016 Uiso 1 1 calc R . .
C8A C -0.3058(3) 0.46587(18) -0.13350(11) 0.0165(6) Uani 1 1 d . . .
H8A H -0.3155 0.4440 -0.1660 0.020 Uiso 1 1 calc R . .
C19A C -0.2030(3) 0.48879(18) 0.04913(11) 0.0155(6) Uani 1 1 d . . .
H12A H -0.2513 0.4447 0.0462 0.023 Uiso 1 1 calc R . .
H13A H -0.2046 0.5083 0.0840 0.023 Uiso 1 1 calc R . .
H14A H -0.1175 0.4651 0.0390 0.023 Uiso 1 1 calc R . .
C7A C -0.4037(3) 0.51994(18) -0.11042(11) 0.0147(6) Uani 1 1 d . . .
H9A H -0.4814 0.5345 -0.1268 0.018 Uiso 1 1 calc R . .
C11A C -0.1732(2) 0.62918(17) 0.01533(11) 0.0116(6) Uani 1 1 d . . .
C3A C -0.3894(2) 0.60417(17) 0.03622(10) 0.0126(6) Uani 1 1 d . . .
H10A H -0.4254 0.5569 0.0489 0.015 Uiso 1 1 calc R . .
H11A H -0.3796 0.6406 0.0652 0.015 Uiso 1 1 calc R . .
C4A C -0.2594(3) 0.56538(17) 0.01468(11) 0.0124(6) Uani 1 1 d . . .
C17A C -0.6082(3) 0.67880(18) 0.02336(11) 0.0161(6) Uani 1 1 d . . .
H17A H -0.6690 0.7047 -0.0019 0.024 Uiso 1 1 calc R . .
H15A H -0.6089 0.7191 0.0510 0.024 Uiso 1 1 calc R . .
H16A H -0.6292 0.6265 0.0362 0.024 Uiso 1 1 calc R . .
O2E O 0.54408(18) 0.36714(13) 0.40723(8) 0.0160(4) Uani 1 1 d . . .
O1B O -0.68146(18) 1.12677(12) 0.21571(7) 0.0151(4) Uani 1 1 d . . .
O1E O 1.16119(18) 0.35947(13) 0.27535(7) 0.0162(4) Uani 1 1 d . . .
O2D O 0.42270(18) 0.58784(13) 0.42606(8) 0.0160(4) Uani 1 1 d . . .
O1H O 0.89840(18) 0.45140(13) 0.48822(8) 0.0191(5) Uani 1 1 d . . .
O1D O -0.21627(18) 0.75155(12) 0.32497(8) 0.0158(4) Uani 1 1 d . . .
O2B O -0.06856(19) 1.06188(14) 0.08245(8) 0.0173(5) Uani 1 1 d . . .
N4H N 0.6511(2) 0.53971(16) 0.50877(10) 0.0138(5) Uani 1 1 d . . .
C5B C -0.4983(3) 1.16815(17) 0.24964(11) 0.0127(6) Uani 1 1 d . . .
C11E C 0.8614(2) 0.28302(17) 0.31953(10) 0.0115(6) Uani 1 1 d . . .
C12E C 0.7757(3) 0.35891(18) 0.30932(11) 0.0136(6) Uani 1 1 d . . .
H4E H 0.7894 0.3928 0.2815 0.016 Uiso 1 1 calc R . .
C5E C 0.9839(3) 0.30869(17) 0.24238(10) 0.0122(6) Uani 1 1 d . . .
C6D C -0.1460(2) 0.80572(18) 0.30697(10) 0.0121(6) Uani 1 1 d . . .
C10B C -0.4203(3) 1.16250(18) 0.29131(11) 0.0145(6) Uani 1 1 d . . .
H6B H -0.3568 1.1937 0.2911 0.017 Uiso 1 1 calc R . .
C14E C 0.6473(3) 0.33728(17) 0.37911(10) 0.0120(6) Uani 1 1 d . . .
C12B C -0.3316(3) 1.21891(17) 0.13046(10) 0.0118(6) Uani 1 1 d . . .
H3B H -0.3792 1.2733 0.1209 0.014 Uiso 1 1 calc R . .
C11D C 0.1434(3) 0.66175(18) 0.31935(10) 0.0128(6) Uani 1 1 d . . .
C3D C -0.0647(3) 0.63197(17) 0.29105(10) 0.0125(6) Uani 1 1 d . . .
H10D H -0.1124 0.6316 0.2598 0.015 Uiso 1 1 calc R . .
H11D H -0.0220 0.5722 0.2981 0.015 Uiso 1 1 calc R . .
C15E C 0.7319(3) 0.26142(17) 0.38987(10) 0.0127(6) Uani 1 1 d . . .
H2E H 0.7177 0.2274 0.4175 0.015 Uiso 1 1 calc R . .
C2B C -0.6580(3) 1.15986(18) 0.16655(11) 0.0128(6) Uani 1 1 d . . .
C11B C -0.3650(2) 1.17971(17) 0.17349(10) 0.0116(6) Uani 1 1 d . . .
C5D C -0.0296(3) 0.77896(18) 0.28552(10) 0.0123(6) Uani 1 1 d . . .
C14D C 0.3356(2) 0.61461(17) 0.38970(11) 0.0120(6) Uani 1 1 d . . .
C6E C 1.0725(3) 0.35850(17) 0.23990(11) 0.0129(6) Uani 1 1 d . . .
C18B C -0.5793(3) 1.08660(18) 0.13666(11) 0.0169(6) Uani 1 1 d . . .
H18B H -0.5006 1.0657 0.1540 0.025 Uiso 1 1 calc R . .
H19B H -0.5634 1.1070 0.1032 0.025 Uiso 1 1 calc R . .
H20B H -0.6232 1.0401 0.1336 0.025 Uiso 1 1 calc R . .
C7E C 1.0788(3) 0.41030(18) 0.19813(11) 0.0156(6) Uani 1 1 d . . .
H6E H 1.1394 0.4439 0.1969 0.019 Uiso 1 1 calc R . .
C15D C 0.2704(3) 0.69845(18) 0.38641(10) 0.0128(6) Uani 1 1 d . . .
H5D H 0.2908 0.7407 0.4077 0.015 Uiso 1 1 calc R . .
C16E C 0.8362(3) 0.23541(18) 0.36068(11) 0.0136(6) Uani 1 1 d . . .
H3E H 0.8925 0.1836 0.3688 0.016 Uiso 1 1 calc R . .
C16B C -0.2890(3) 1.10172(18) 0.18722(11) 0.0136(6) Uani 1 1 d . . .
H4B H -0.3074 1.0743 0.2169 0.016 Uiso 1 1 calc R . .
C13B C -0.2313(3) 1.18105(18) 0.10131(11) 0.0139(6) Uani 1 1 d . . .
H2B H -0.2107 1.2094 0.0723 0.017 Uiso 1 1 calc R . .
C14B C -0.1606(3) 1.10119(18) 0.11466(11) 0.0138(6) Uani 1 1 d . . .
C15B C -0.1869(2) 1.06288(18) 0.15864(11) 0.0129(6) Uani 1 1 d . . .
H5B H -0.1357 1.0104 0.1693 0.015 Uiso 1 1 calc R . .
C3B C -0.6004(3) 1.23703(18) 0.17316(11) 0.0132(6) Uani 1 1 d . . .
H10B H -0.6621 1.2831 0.1893 0.016 Uiso 1 1 calc R . .
H11B H -0.5830 1.2577 0.1395 0.016 Uiso 1 1 calc R . .
C7D C -0.2019(3) 0.89249(18) 0.31067(11) 0.0167(6) Uani 1 1 d . . .
H6D H -0.2808 0.9096 0.3260 0.020 Uiso 1 1 calc R . .
C13E C 0.6709(3) 0.38619(17) 0.33870(11) 0.0128(6) Uani 1 1 d . . .
H5E H 0.6152 0.4386 0.3311 0.015 Uiso 1 1 calc R . .
C6B C -0.5931(3) 1.12361(17) 0.25196(11) 0.0128(6) Uani 1 1 d . . .
C17D C -0.2591(3) 0.61426(19) 0.33231(11) 0.0175(6) Uani 1 1 d . . .
H16D H -0.3208 0.6375 0.3579 0.026 Uiso 1 1 calc R . .
H17D H -0.2253 0.5536 0.3391 0.026 Uiso 1 1 calc R . .
H15D H -0.2980 0.6206 0.2992 0.026 Uiso 1 1 calc R . .
C3E C 1.0983(2) 0.24084(17) 0.31723(11) 0.0122(6) Uani 1 1 d . . .
H11E H 1.0856 0.2175 0.3507 0.015 Uiso 1 1 calc R . .
H10E H 1.1633 0.1984 0.3000 0.015 Uiso 1 1 calc R . .
C16D C 0.1748(3) 0.72099(17) 0.35188(11) 0.0129(6) Uani 1 1 d . . .
H4D H 0.1298 0.7786 0.3506 0.015 Uiso 1 1 calc R . .
C7B C -0.6061(3) 1.07349(18) 0.29354(11) 0.0154(6) Uani 1 1 d . . .
H9B H -0.6707 1.0432 0.2944 0.018 Uiso 1 1 calc R . .
C2D C -0.1552(3) 0.66268(18) 0.33353(11) 0.0133(6) Uani 1 1 d . . .
C19D C 0.0841(3) 0.66359(18) 0.22821(11) 0.0165(6) Uani 1 1 d . . .
H12D H 0.0183 0.6842 0.2039 0.025 Uiso 1 1 calc R . .
H13D H 0.1130 0.6016 0.2247 0.025 Uiso 1 1 calc R . .
H14D H 0.1530 0.6915 0.2220 0.025 Uiso 1 1 calc R . .
C4B C -0.4803(3) 1.22214(17) 0.20420(10) 0.0115(6) Uani 1 1 d . . .
C4D C 0.0341(3) 0.68470(17) 0.28177(10) 0.0123(6) Uani 1 1 d . . .
C8D C -0.1427(3) 0.95363(18) 0.29208(11) 0.0169(6) Uani 1 1 d . . .
H7D H -0.1804 1.0126 0.2948 0.020 Uiso 1 1 calc R . .
C13D C 0.3100(3) 0.55495(18) 0.35568(11) 0.0133(6) Uani 1 1 d . . .
H2D H 0.3578 0.4980 0.3561 0.016 Uiso 1 1 calc R . .
C12D C 0.2150(3) 0.57839(18) 0.32119(11) 0.0129(6) Uani 1 1 d . . .
H3D H 0.1983 0.5369 0.2984 0.015 Uiso 1 1 calc R . .
C19B C -0.4652(3) 1.31128(18) 0.22155(11) 0.0160(6) Uani 1 1 d . . .
H14B H -0.3865 1.3056 0.2393 0.024 Uiso 1 1 calc R . .
H12B H -0.5333 1.3363 0.2441 0.024 Uiso 1 1 calc R . .
H13B H -0.4662 1.3484 0.1923 0.024 Uiso 1 1 calc R . .
C4E C 0.9774(3) 0.25038(17) 0.28719(10) 0.0115(6) Uani 1 1 d . . .
C10D C 0.0269(3) 0.84272(18) 0.26616(11) 0.0144(6) Uani 1 1 d . . .
H9D H 0.1052 0.8263 0.2503 0.017 Uiso 1 1 calc R . .
C17B C -0.7853(3) 1.18742(19) 0.14314(11) 0.0166(6) Uani 1 1 d . . .
H16B H -0.8261 1.1391 0.1430 0.025 Uiso 1 1 calc R . .
H17B H -0.7770 1.2066 0.1087 0.025 Uiso 1 1 calc R . .
H15B H -0.8347 1.2344 0.1627 0.025 Uiso 1 1 calc R . .
C19E C 0.9737(3) 0.15962(18) 0.26776(11) 0.0173(6) Uani 1 1 d . . .
H12E H 1.0415 0.1406 0.2440 0.026 Uiso 1 1 calc R . .
H13E H 0.8947 0.1613 0.2510 0.026 Uiso 1 1 calc R . .
H14E H 0.9827 0.1198 0.2961 0.026 Uiso 1 1 calc R . .
C8B C -0.5257(3) 1.06777(18) 0.33337(11) 0.0172(6) Uani 1 1 d . . .
H8B H -0.5341 1.0327 0.3613 0.021 Uiso 1 1 calc R . .
C17E C 1.2746(3) 0.30149(19) 0.34656(11) 0.0160(6) Uani 1 1 d . . .
H15E H 1.3274 0.2568 0.3265 0.024 Uiso 1 1 calc R . .
H16E H 1.2708 0.2812 0.3811 0.024 Uiso 1 1 calc R . .
H17E H 1.3090 0.3528 0.3464 0.024 Uiso 1 1 calc R . .
C9B C -0.4324(3) 1.11320(18) 0.33269(11) 0.0167(6) Uani 1 1 d . . .
H7B H -0.3777 1.1104 0.3603 0.020 Uiso 1 1 calc R . .
C6H C 0.8646(3) 0.48513(19) 0.53661(11) 0.0177(6) Uani 1 1 d . . .
H6H H 0.9369 0.5008 0.5527 0.021 Uiso 1 1 calc R . .
H5H H 0.8396 0.4407 0.5575 0.021 Uiso 1 1 calc R . .
C9D C -0.0282(3) 0.92830(18) 0.26953(11) 0.0177(6) Uani 1 1 d . . .
H8D H 0.0125 0.9699 0.2564 0.021 Uiso 1 1 calc R . .
C10E C 0.9044(3) 0.31192(19) 0.20166(11) 0.0154(6) Uani 1 1 d . . .
H9E H 0.8448 0.2775 0.2023 0.018 Uiso 1 1 calc R . .
C8E C 0.9979(3) 0.41296(18) 0.15876(11) 0.0174(6) Uani 1 1 d . . .
H7E H 1.0024 0.4485 0.1306 0.021 Uiso 1 1 calc R . .
C2E C 1.1453(3) 0.32261(17) 0.32438(10) 0.0123(6) Uani 1 1 d . . .
C18D C -0.0969(3) 0.65612(19) 0.38549(11) 0.0166(6) Uani 1 1 d . . .
H18D H -0.0348 0.6911 0.3867 0.025 Uiso 1 1 calc R . .
H20D H -0.0575 0.5964 0.3925 0.025 Uiso 1 1 calc R . .
H19D H -0.1609 0.6766 0.4106 0.025 Uiso 1 1 calc R . .
C18E C 1.0595(3) 0.39165(18) 0.35499(11) 0.0149(6) Uani 1 1 d . . .
H18E H 1.0969 0.4413 0.3586 0.022 Uiso 1 1 calc R . .
H20E H 1.0466 0.3690 0.3882 0.022 Uiso 1 1 calc R . .
H19E H 0.9799 0.4089 0.3378 0.022 Uiso 1 1 calc R . .
C9E C 0.9093(3) 0.36340(19) 0.16037(11) 0.0171(6) Uani 1 1 d . . .
H8E H 0.8529 0.3649 0.1335 0.021 Uiso 1 1 calc R . .
C3H C 0.6895(3) 0.50094(19) 0.45859(11) 0.0165(6) Uani 1 1 d . . .
H10H H 0.7130 0.5443 0.4364 0.020 Uiso 1 1 calc R . .
H9H H 0.6195 0.4816 0.4429 0.020 Uiso 1 1 calc R . .
C5H C 0.7591(3) 0.56330(19) 0.53425(11) 0.0167(6) Uani 1 1 d . . .
H3H H 0.7355 0.5842 0.5685 0.020 Uiso 1 1 calc R . .
H4H H 0.7853 0.6095 0.5154 0.020 Uiso 1 1 calc R . .
C2H C 0.7973(3) 0.42626(19) 0.46458(12) 0.0197(7) Uani 1 1 d . . .
H7H H 0.7717 0.3814 0.4849 0.024 Uiso 1 1 calc R . .
H8H H 0.8234 0.4018 0.4312 0.024 Uiso 1 1 calc R . .
O2F O 0.53012(18) 0.31925(12) 0.50112(7) 0.0134(4) Uani 1 1 d . . .
O1F O 0.01264(18) 0.09908(12) 0.45371(7) 0.0155(4) Uani 1 1 d . . .
C13F C 0.4196(3) 0.23516(18) 0.55095(11) 0.0137(6) Uani 1 1 d . . .
H4F H 0.4338 0.2647 0.5804 0.016 Uiso 1 1 calc R . .
C14F C 0.4695(2) 0.25472(17) 0.50525(11) 0.0119(6) Uani 1 1 d . . .
C10F C 0.3238(3) -0.03954(17) 0.44457(11) 0.0127(6) Uani 1 1 d . . .
H8F H 0.3993 -0.0554 0.4625 0.015 Uiso 1 1 calc R . .
C7F C 0.1054(3) 0.00420(18) 0.39167(11) 0.0156(6) Uani 1 1 d . . .
H5F H 0.0297 0.0187 0.3738 0.019 Uiso 1 1 calc R . .
C6F C 0.1171(3) 0.04333(17) 0.43775(10) 0.0112(6) Uani 1 1 d . . .
C11F C 0.3260(2) 0.12760(17) 0.51159(11) 0.0118(6) Uani 1 1 d . . .
C2F C 0.0259(3) 0.15687(17) 0.49486(11) 0.0123(6) Uani 1 1 d . . .
C5F C 0.2272(3) 0.02200(17) 0.46517(10) 0.0111(6) Uani 1 1 d . . .
C16F C 0.3794(3) 0.14579(17) 0.46666(11) 0.0122(6) Uani 1 1 d . . .
H2F H 0.3672 0.1150 0.4374 0.015 Uiso 1 1 calc R . .
C12F C 0.3501(3) 0.17362(17) 0.55374(10) 0.0122(6) Uani 1 1 d . . .
H3F H 0.3175 0.1620 0.5853 0.015 Uiso 1 1 calc R . .
C8F C 0.2028(3) -0.05522(18) 0.37200(11) 0.0153(6) Uani 1 1 d . . .
H6F H 0.1950 -0.0805 0.3403 0.018 Uiso 1 1 calc R . .
C15F C 0.4497(2) 0.20739(18) 0.46327(11) 0.0124(6) Uani 1 1 d . . .
H1F H 0.4849 0.2175 0.4320 0.015 Uiso 1 1 calc R . .
C9F C 0.3127(3) -0.07802(18) 0.39879(11) 0.0156(6) Uani 1 1 d . . .
H7F H 0.3797 -0.1197 0.3858 0.019 Uiso 1 1 calc R . .
C4F C 0.2416(2) 0.06348(17) 0.51554(10) 0.0112(6) Uani 1 1 d . . .
C17F C -0.1032(3) 0.18541(19) 0.51630(11) 0.0166(6) Uani 1 1 d . . .
H15F H -0.1600 0.2114 0.4897 0.025 Uiso 1 1 calc R . .
H16F H -0.1026 0.2274 0.5429 0.025 Uiso 1 1 calc R . .
H14F H -0.1303 0.1359 0.5301 0.025 Uiso 1 1 calc R . .
C3F C 0.1112(2) 0.10695(17) 0.53429(10) 0.0118(6) Uani 1 1 d . . .
H9F H 0.0716 0.0624 0.5483 0.014 Uiso 1 1 calc R . .
H10F H 0.1200 0.1463 0.5619 0.014 Uiso 1 1 calc R . .
C19F C 0.2962(3) -0.00617(18) 0.55458(11) 0.0155(6) Uani 1 1 d . . .
H11F H 0.2473 -0.0502 0.5549 0.023 Uiso 1 1 calc R . .
H12F H 0.2938 0.0198 0.5879 0.023 Uiso 1 1 calc R . .
H13F H 0.3819 -0.0321 0.5457 0.023 Uiso 1 1 calc R . .
C18F C 0.0681(3) 0.23330(18) 0.47231(11) 0.0169(6) Uani 1 1 d . . .
H19F H 0.1442 0.2131 0.4531 0.025 Uiso 1 1 calc R . .
H18F H 0.0836 0.2711 0.4993 0.025 Uiso 1 1 calc R . .
H17F H 0.0036 0.2648 0.4501 0.025 Uiso 1 1 calc R . .
H1G H 0.128(3) 0.950(2) 0.0445(13) 0.031(10) Uiso 1 1 d . . .
H1H H 0.623(3) 0.497(3) 0.5291(15) 0.047(12) Uiso 1 1 d . . .
H2G H 0.137(3) 0.961(2) -0.0154(13) 0.026(9) Uiso 1 1 d . . .
H1D H 0.438(4) 0.631(3) 0.4507(17) 0.064(14) Uiso 1 1 d . . .
H2H H 0.584(3) 0.590(2) 0.5044(13) 0.034(10) Uiso 1 1 d . . .
H1B H -0.031(3) 1.011(2) 0.0932(14) 0.041(12) Uiso 1 1 d . . .
H1E H 0.549(4) 0.340(3) 0.4374(17) 0.061(14) Uiso 1 1 d . . .
H1A H 0.065(4) 0.826(3) 0.0503(16) 0.054(13) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2C 0.0143(10) 0.0147(10) 0.0119(10) 0.0014(8) -0.0034(8) -0.0008(8)
O1C 0.0172(10) 0.0113(10) 0.0176(11) 0.0013(8) 0.0045(9) -0.0005(8)
O1G 0.0137(10) 0.0187(11) 0.0286(13) 0.0023(9) 0.0004(9) -0.0057(9)
C6C 0.0186(15) 0.0155(14) 0.0066(13) 0.0021(11) -0.0053(12) -0.0047(12)
N4G 0.0118(12) 0.0155(13) 0.0142(13) 0.0018(10) -0.0021(11) -0.0043(10)
C14C 0.0111(14) 0.0174(15) 0.0107(14) 0.0026(12) 0.0020(11) -0.0047(11)
C5C 0.0131(14) 0.0119(14) 0.0070(13) 0.0010(11) -0.0045(11) -0.0020(11)
C10C 0.0130(14) 0.0191(15) 0.0139(15) 0.0055(12) -0.0066(12) -0.0037(12)
C12C 0.0126(14) 0.0091(13) 0.0160(15) 0.0011(11) 0.0013(12) -0.0012(11)
C3C 0.0124(14) 0.0095(13) 0.0101(14) -0.0025(11) -0.0026(11) -0.0019(11)
C4C 0.0120(14) 0.0113(14) 0.0102(14) -0.0017(11) -0.0011(11) -0.0019(11)
C17C 0.0207(16) 0.0178(15) 0.0180(16) 0.0001(13) -0.0014(13) -0.0077(13)
C2C 0.0166(14) 0.0063(13) 0.0151(15) 0.0006(11) 0.0021(12) -0.0001(11)
C9C 0.0213(16) 0.0157(15) 0.0215(17) 0.0077(13) -0.0106(13) -0.0084(13)
C15C 0.0154(14) 0.0124(14) 0.0144(15) 0.0000(12) 0.0028(12) -0.0018(11)
C19C 0.0185(15) 0.0180(15) 0.0107(14) 0.0005(12) 0.0022(12) -0.0030(12)
C13C 0.0141(14) 0.0154(14) 0.0114(14) -0.0005(11) 0.0008(12) -0.0056(11)
C18C 0.0199(16) 0.0196(16) 0.0130(15) 0.0011(12) -0.0008(13) -0.0063(13)
C2G 0.0138(15) 0.0186(15) 0.0218(17) -0.0018(13) -0.0007(13) -0.0015(12)
C8C 0.0259(17) 0.0105(14) 0.0181(16) 0.0010(12) -0.0085(13) -0.0021(12)
C7C 0.0193(15) 0.0160(15) 0.0136(15) 0.0006(12) -0.0041(13) -0.0017(12)
C16C 0.0184(15) 0.0135(14) 0.0133(15) -0.0010(12) 0.0020(12) -0.0056(12)
C5G 0.0163(15) 0.0113(14) 0.0221(16) 0.0018(12) 0.0007(13) 0.0005(12)
C11C 0.0090(13) 0.0142(14) 0.0112(14) 0.0028(11) 0.0013(11) -0.0019(11)
C3G 0.0157(15) 0.0137(15) 0.0224(16) -0.0001(13) -0.0035(13) -0.0006(12)
C6G 0.0152(15) 0.0168(15) 0.0307(19) 0.0077(14) 0.0005(14) -0.0018(12)
O2A 0.0169(11) 0.0157(11) 0.0171(11) 0.0002(9) -0.0017(9) -0.0068(9)
O1A 0.0138(10) 0.0133(10) 0.0167(11) -0.0035(8) -0.0023(9) 0.0006(8)
C14A 0.0084(13) 0.0098(13) 0.0172(15) 0.0011(11) -0.0051(12) 0.0008(11)
C13A 0.0132(14) 0.0135(14) 0.0143(15) -0.0005(12) -0.0066(12) 0.0010(11)
C18A 0.0145(14) 0.0147(14) 0.0126(14) 0.0037(12) -0.0021(12) -0.0004(11)
C16A 0.0140(14) 0.0119(14) 0.0144(15) -0.0039(11) -0.0021(12) -0.0004(11)
C5A 0.0174(15) 0.0079(13) 0.0129(14) 0.0010(11) 0.0001(12) -0.0053(11)
C12A 0.0146(14) 0.0149(14) 0.0096(14) 0.0040(11) 0.0007(12) -0.0005(11)
C9A 0.0209(16) 0.0105(14) 0.0176(15) -0.0023(12) 0.0047(13) -0.0031(12)
C15A 0.0108(13) 0.0125(14) 0.0115(14) 0.0009(11) 0.0006(11) 0.0025(11)
C2A 0.0148(14) 0.0118(14) 0.0114(14) -0.0008(11) -0.0046(12) -0.0007(11)
C6A 0.0154(14) 0.0054(13) 0.0131(14) 0.0015(11) 0.0014(12) -0.0023(11)
C10A 0.0131(14) 0.0106(14) 0.0155(15) 0.0008(11) -0.0018(12) -0.0013(11)
C8A 0.0275(17) 0.0129(14) 0.0106(14) -0.0023(12) -0.0004(13) -0.0079(13)
C19A 0.0164(15) 0.0143(15) 0.0144(15) 0.0008(12) -0.0020(12) 0.0001(12)
C7A 0.0164(15) 0.0146(14) 0.0141(15) 0.0034(12) -0.0030(12) -0.0055(12)
C11A 0.0092(13) 0.0090(13) 0.0136(14) 0.0014(11) -0.0011(11) 0.0043(10)
C3A 0.0149(14) 0.0114(14) 0.0107(14) 0.0007(11) -0.0008(12) -0.0013(11)
C4A 0.0123(14) 0.0115(14) 0.0118(14) 0.0011(11) -0.0027(12) 0.0006(11)
C17A 0.0137(14) 0.0127(14) 0.0214(16) 0.0001(12) -0.0010(13) -0.0018(11)
O2E 0.0149(10) 0.0176(11) 0.0152(11) 0.0000(9) 0.0023(9) -0.0026(8)
O1B 0.0163(10) 0.0172(11) 0.0134(10) 0.0012(8) -0.0010(9) -0.0072(8)
O1E 0.0211(11) 0.0197(11) 0.0112(10) 0.0022(8) -0.0016(9) -0.0119(9)
O2D 0.0155(10) 0.0141(10) 0.0180(11) 0.0016(9) -0.0076(9) -0.0026(8)
O1H 0.0110(10) 0.0257(12) 0.0205(11) -0.0043(9) -0.0005(9) -0.0039(9)
O1D 0.0139(10) 0.0117(10) 0.0203(11) 0.0026(8) 0.0025(9) 0.0004(8)
O2B 0.0158(11) 0.0173(11) 0.0169(11) 0.0030(9) 0.0021(9) 0.0006(9)
N4H 0.0120(12) 0.0110(12) 0.0178(13) 0.0001(10) -0.0014(10) -0.0011(10)
C5B 0.0137(14) 0.0115(14) 0.0114(14) -0.0028(11) 0.0039(12) 0.0006(11)
C11E 0.0106(13) 0.0129(14) 0.0123(14) -0.0002(11) -0.0033(11) -0.0055(11)
C12E 0.0178(15) 0.0140(14) 0.0107(14) 0.0030(11) -0.0014(12) -0.0072(12)
C5E 0.0141(14) 0.0119(14) 0.0104(14) 0.0003(11) 0.0022(11) -0.0026(11)
C6D 0.0113(14) 0.0150(14) 0.0099(14) 0.0020(11) -0.0027(11) -0.0028(11)
C10B 0.0157(15) 0.0147(14) 0.0133(14) -0.0023(12) 0.0009(12) -0.0037(12)
C14E 0.0135(14) 0.0129(14) 0.0116(14) -0.0033(11) -0.0001(12) -0.0069(11)
C12B 0.0129(14) 0.0096(13) 0.0135(14) 0.0012(11) -0.0040(12) -0.0035(11)
C11D 0.0149(14) 0.0129(14) 0.0108(14) -0.0005(11) 0.0039(12) -0.0034(11)
C3D 0.0155(14) 0.0109(14) 0.0112(14) 0.0001(11) -0.0033(12) -0.0033(11)
C15E 0.0172(15) 0.0120(14) 0.0101(14) 0.0043(11) -0.0023(12) -0.0062(11)
C2B 0.0132(14) 0.0136(14) 0.0121(14) 0.0004(11) 0.0010(12) -0.0038(11)
C11B 0.0114(14) 0.0133(14) 0.0121(14) 0.0000(11) -0.0056(11) -0.0068(11)
C5D 0.0136(14) 0.0134(14) 0.0096(14) 0.0025(11) -0.0050(11) -0.0023(11)
C14D 0.0106(13) 0.0132(14) 0.0125(14) 0.0010(11) 0.0030(11) -0.0031(11)
C6E 0.0136(14) 0.0117(14) 0.0128(14) -0.0010(11) -0.0006(12) -0.0018(11)
C18B 0.0158(15) 0.0177(15) 0.0183(16) -0.0034(12) 0.0019(13) -0.0060(12)
C7E 0.0184(15) 0.0150(15) 0.0145(15) -0.0011(12) 0.0036(12) -0.0056(12)
C15D 0.0150(14) 0.0152(14) 0.0100(14) -0.0017(11) 0.0013(12) -0.0071(11)
C16E 0.0151(14) 0.0098(13) 0.0156(15) 0.0010(11) -0.0033(12) -0.0020(11)
C16B 0.0147(14) 0.0154(14) 0.0120(14) 0.0012(12) -0.0026(12) -0.0060(12)
C13B 0.0165(15) 0.0140(14) 0.0128(14) 0.0038(12) -0.0020(12) -0.0070(12)
C14B 0.0092(13) 0.0169(15) 0.0159(15) -0.0023(12) -0.0024(12) -0.0040(11)
C15B 0.0109(13) 0.0134(14) 0.0142(14) 0.0025(12) -0.0038(12) -0.0028(11)
C3B 0.0138(14) 0.0136(14) 0.0113(14) 0.0021(11) 0.0012(12) -0.0011(11)
C7D 0.0166(15) 0.0177(15) 0.0138(15) -0.0027(12) -0.0007(12) 0.0004(12)
C13E 0.0129(14) 0.0092(13) 0.0154(15) -0.0013(11) -0.0043(12) -0.0003(11)
C6B 0.0130(14) 0.0103(14) 0.0132(14) -0.0024(11) 0.0027(12) 0.0015(11)
C17D 0.0162(15) 0.0210(16) 0.0158(15) 0.0017(13) -0.0007(12) -0.0052(12)
C3E 0.0118(14) 0.0123(14) 0.0119(14) 0.0010(11) 0.0003(11) -0.0011(11)
C16D 0.0127(14) 0.0087(13) 0.0167(15) 0.0010(11) 0.0006(12) -0.0012(11)
C7B 0.0169(15) 0.0113(14) 0.0188(16) -0.0026(12) 0.0027(13) -0.0052(12)
C2D 0.0133(14) 0.0125(14) 0.0142(15) 0.0028(11) -0.0017(12) -0.0035(11)
C19D 0.0177(15) 0.0152(15) 0.0147(15) -0.0006(12) -0.0012(12) 0.0004(12)
C4B 0.0148(14) 0.0101(13) 0.0100(14) 0.0017(11) -0.0008(11) -0.0033(11)
C4D 0.0122(14) 0.0120(14) 0.0117(14) -0.0003(11) -0.0001(11) -0.0002(11)
C8D 0.0219(16) 0.0114(14) 0.0161(15) 0.0002(12) -0.0082(13) -0.0010(12)
C13D 0.0138(14) 0.0095(13) 0.0157(15) 0.0009(11) 0.0026(12) -0.0007(11)
C12D 0.0131(14) 0.0128(14) 0.0138(14) -0.0019(11) 0.0001(12) -0.0049(11)
C19B 0.0187(15) 0.0150(15) 0.0144(15) -0.0010(12) -0.0011(12) -0.0040(12)
C4E 0.0145(14) 0.0102(13) 0.0104(14) -0.0002(11) 0.0002(11) -0.0042(11)
C10D 0.0129(14) 0.0182(15) 0.0127(14) 0.0028(12) -0.0045(12) -0.0047(12)
C17B 0.0180(15) 0.0174(15) 0.0146(15) -0.0011(12) -0.0024(12) -0.0042(12)
C19E 0.0199(16) 0.0145(15) 0.0178(16) 0.0001(12) 0.0009(13) -0.0042(12)
C8B 0.0246(16) 0.0113(14) 0.0143(15) 0.0039(12) 0.0043(13) -0.0009(12)
C17E 0.0144(14) 0.0168(15) 0.0177(15) -0.0028(12) -0.0006(12) -0.0055(12)
C9B 0.0201(15) 0.0172(15) 0.0112(14) -0.0006(12) -0.0018(12) -0.0004(12)
C6H 0.0159(15) 0.0209(16) 0.0170(16) 0.0000(13) -0.0020(13) -0.0053(12)
C9D 0.0240(16) 0.0112(14) 0.0194(16) 0.0026(12) -0.0058(13) -0.0074(12)
C10E 0.0104(14) 0.0184(15) 0.0168(15) -0.0012(12) -0.0005(12) -0.0021(12)
C8E 0.0214(16) 0.0146(15) 0.0139(15) 0.0052(12) 0.0038(13) 0.0009(12)
C2E 0.0143(14) 0.0118(14) 0.0111(14) 0.0005(11) 0.0002(12) -0.0036(11)
C18D 0.0176(15) 0.0185(15) 0.0132(15) 0.0007(12) 0.0019(12) -0.0026(12)
C18E 0.0156(15) 0.0135(14) 0.0156(15) -0.0006(12) -0.0047(12) -0.0032(12)
C9E 0.0164(15) 0.0198(16) 0.0131(15) -0.0001(12) -0.0026(12) 0.0003(12)
C3H 0.0157(15) 0.0191(15) 0.0148(15) -0.0008(12) -0.0016(12) -0.0036(12)
C5H 0.0166(15) 0.0187(15) 0.0161(15) -0.0066(12) -0.0004(12) -0.0064(12)
C2H 0.0154(15) 0.0172(16) 0.0270(18) -0.0086(13) 0.0008(13) -0.0050(12)
O2F 0.0151(10) 0.0110(10) 0.0149(10) -0.0011(8) 0.0000(8) -0.0049(8)
O1F 0.0146(10) 0.0156(10) 0.0151(11) -0.0037(8) -0.0019(9) -0.0007(8)
C13F 0.0148(14) 0.0137(14) 0.0118(14) -0.0019(11) -0.0015(12) -0.0012(11)
C14F 0.0084(13) 0.0119(14) 0.0154(15) 0.0024(11) -0.0041(11) -0.0024(11)
C10F 0.0129(14) 0.0106(13) 0.0157(15) -0.0008(11) 0.0014(12) -0.0051(11)
C7F 0.0164(15) 0.0163(15) 0.0149(15) 0.0052(12) -0.0042(12) -0.0053(12)
C6F 0.0134(14) 0.0077(13) 0.0133(14) 0.0010(11) 0.0002(12) -0.0037(11)
C11F 0.0105(13) 0.0089(13) 0.0151(15) 0.0019(11) -0.0022(12) 0.0000(11)
C2F 0.0145(14) 0.0096(13) 0.0125(14) 0.0004(11) -0.0015(12) -0.0020(11)
C5F 0.0144(14) 0.0092(13) 0.0106(14) 0.0008(11) -0.0008(11) -0.0049(11)
C16F 0.0150(14) 0.0099(13) 0.0108(14) -0.0049(11) -0.0008(11) -0.0004(11)
C12F 0.0158(14) 0.0094(13) 0.0101(14) 0.0014(11) 0.0026(12) 0.0003(11)
C8F 0.0263(16) 0.0122(14) 0.0094(14) -0.0001(11) 0.0021(12) -0.0087(12)
C15F 0.0104(13) 0.0167(14) 0.0099(14) 0.0017(11) 0.0006(11) -0.0024(11)
C9F 0.0177(15) 0.0112(14) 0.0186(15) -0.0024(12) 0.0054(13) -0.0047(12)
C4F 0.0104(13) 0.0114(14) 0.0108(14) -0.0010(11) 0.0000(11) -0.0002(11)
C17F 0.0155(15) 0.0161(15) 0.0175(15) 0.0012(12) 0.0023(12) -0.0018(12)
C3F 0.0143(14) 0.0115(14) 0.0105(14) 0.0001(11) 0.0008(11) -0.0049(11)
C19F 0.0201(15) 0.0124(14) 0.0145(15) 0.0028(12) -0.0019(12) -0.0050(12)
C18F 0.0176(15) 0.0147(15) 0.0172(15) 0.0033(12) 0.0008(13) -0.0010(12)

_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
O2C C14C 1.356(3) . ?
O1C C6C 1.373(3) . ?
O1C C2C 1.457(3) . ?
O1G C6G 1.420(3) . ?
O1G C2G 1.421(3) . ?
C6C C7C 1.396(4) . ?
C6C C5C 1.397(4) . ?
N4G C3G 1.496(4) . ?
N4G C5G 1.502(4) . ?
C14C C13C 1.390(4) . ?
C14C C15C 1.401(4) . ?
C5C C10C 1.405(4) . ?
C5C C4C 1.532(4) . ?
C10C C9C 1.382(4) . ?
C12C C13C 1.391(4) . ?
C12C C11C 1.392(4) . ?
C3C C2C 1.516(4) . ?
C3C C4C 1.541(4) . ?
C4C C19C 1.544(4) . ?
C4C C11C 1.547(4) . ?
C17C C2C 1.521(4) . ?
C2C C18C 1.522(4) . ?
C9C C8C 1.382(4) . ?
C15C C16C 1.389(4) . ?
C2G C3G 1.508(4) . ?
C8C C7C 1.384(4) . ?
C16C C11C 1.403(4) . ?
C5G C6G 1.506(4) . ?
O2A C14A 1.369(3) . ?
O1A C6A 1.373(3) . ?
O1A C2A 1.457(3) . ?
C14A C15A 1.386(4) . ?
C14A C13A 1.390(4) . ?
C13A C12A 1.388(4) . ?
C18A C2A 1.528(4) . ?
C16A C15A 1.390(4) . ?
C16A C11A 1.395(4) . ?
C5A C10A 1.402(4) . ?
C5A C6A 1.405(4) . ?
C5A C4A 1.519(4) . ?
C12A C11A 1.401(4) . ?
C9A C10A 1.380(4) . ?
C9A C8A 1.393(4) . ?
C2A C17A 1.516(4) . ?
C2A C3A 1.523(4) . ?
C6A C7A 1.397(4) . ?
C8A C7A 1.378(4) . ?
C19A C4A 1.552(4) . ?
C11A C4A 1.546(4) . ?
C3A C4A 1.550(4) . ?
O2E C14E 1.365(3) . ?
O1B C6B 1.371(3) . ?
O1B C2B 1.459(3) . ?
O1E C6E 1.368(3) . ?
O1E C2E 1.461(3) . ?
O2D C14D 1.371(3) . ?
O1H C6H 1.419(4) . ?
O1H C2H 1.421(3) . ?
O1D C6D 1.374(3) . ?
O1D C2D 1.456(3) . ?
O2B C14B 1.377(3) . ?
N4H C5H 1.497(4) . ?
N4H C3H 1.499(4) . ?
C5B C6B 1.396(4) . ?
C5B C10B 1.400(4) . ?
C5B C4B 1.527(4) . ?
C11E C12E 1.398(4) . ?
C11E C16E 1.399(4) . ?
C11E C4E 1.543(4) . ?
C12E C13E 1.391(4) . ?
C5E C10E 1.394(4) . ?
C5E C6E 1.398(4) . ?
C5E C4E 1.529(4) . ?
C6D C5D 1.392(4) . ?
C6D C7D 1.398(4) . ?
C10B C9B 1.381(4) . ?
C14E C13E 1.391(4) . ?
C14E C15E 1.395(4) . ?
C12B C13B 1.384(4) . ?
C12B C11B 1.397(4) . ?
C11D C16D 1.387(4) . ?
C11D C12D 1.399(4) . ?
C11D C4D 1.556(4) . ?
C3D C2D 1.523(4) . ?
C3D C4D 1.543(4) . ?
C15E C16E 1.381(4) . ?
C2B C17B 1.519(4) . ?
C2B C3B 1.522(4) . ?
C2B C18B 1.527(4) . ?
C11B C16B 1.396(4) . ?
C11B C4B 1.545(4) . ?
C5D C10D 1.408(4) . ?
C5D C4D 1.526(4) . ?
C14D C15D 1.384(4) . ?
C14D C13D 1.393(4) . ?
C6E C7E 1.400(4) . ?
C7E C8E 1.378(4) . ?
C15D C16D 1.392(4) . ?
C16B C15B 1.394(4) . ?
C13B C14B 1.394(4) . ?
C14B C15B 1.384(4) . ?
C3B C4B 1.544(4) . ?
C7D C8D 1.386(4) . ?
C6B C7B 1.395(4) . ?
C17D C2D 1.524(4) . ?
C3E C2E 1.526(4) . ?
C3E C4E 1.542(4) . ?
C7B C8B 1.379(4) . ?
C2D C18D 1.525(4) . ?
C19D C4D 1.544(4) . ?
C4B C19B 1.547(4) . ?
C8D C9D 1.384(4) . ?
C13D C12D 1.389(4) . ?
C4E C19E 1.555(4) . ?
C10D C9D 1.378(4) . ?
C8B C9B 1.390(4) . ?
C17E C2E 1.521(4) . ?
C6H C5H 1.518(4) . ?
C10E C9E 1.384(4) . ?
C8E C9E 1.393(4) . ?
C2E C18E 1.530(4) . ?
C3H C2H 1.505(4) . ?
O2F C14F 1.356(3) . ?
O1F C6F 1.368(3) . ?
O1F C2F 1.466(3) . ?
C13F C12F 1.381(4) . ?
C13F C14F 1.402(4) . ?
C14F C15F 1.398(4) . ?
C10F C9F 1.387(4) . ?
C10F C5F 1.401(4) . ?
C7F C8F 1.379(4) . ?
C7F C6F 1.400(4) . ?
C6F C5F 1.401(4) . ?
C11F C16F 1.395(4) . ?
C11F C12F 1.404(4) . ?
C11F C4F 1.538(4) . ?
C2F C17F 1.516(4) . ?
C2F C3F 1.522(4) . ?
C2F C18F 1.527(4) . ?
C5F C4F 1.525(4) . ?
C16F C15F 1.389(4) . ?
C8F C9F 1.392(4) . ?
C4F C3F 1.545(4) . ?
C4F C19F 1.550(4) . ?

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
C6C O1C C2C 117.4(2) . . ?
C6G O1G C2G 110.3(2) . . ?
O1C C6C C7C 114.7(3) . . ?
O1C C6C C5C 124.6(3) . . ?
C7C C6C C5C 120.7(3) . . ?
C3G N4G C5G 110.1(2) . . ?
O2C C14C C13C 121.1(3) . . ?
O2C C14C C15C 121.5(3) . . ?
C13C C14C C15C 117.5(3) . . ?
C6C C5C C10C 117.5(3) . . ?
C6C C5C C4C 121.5(2) . . ?
C10C C5C C4C 121.0(2) . . ?
C9C C10C C5C 121.7(3) . . ?
C13C C12C C11C 121.9(3) . . ?
C2C C3C C4C 115.7(2) . . ?
C5C C4C C3C 107.5(2) . . ?
C5C C4C C19C 109.8(2) . . ?
C3C C4C C19C 107.2(2) . . ?
C5C C4C C11C 111.7(2) . . ?
C3C C4C C11C 111.5(2) . . ?
C19C C4C C11C 109.0(2) . . ?
O1C C2C C3C 109.3(2) . . ?
O1C C2C C17C 104.5(2) . . ?
C3C C2C C17C 109.8(2) . . ?
O1C C2C C18C 107.7(2) . . ?
C3C C2C C18C 115.3(2) . . ?
C17C C2C C18C 109.7(2) . . ?
C10C C9C C8C 119.9(3) . . ?
C16C C15C C14C 121.1(3) . . ?
C14C C13C C12C 121.2(3) . . ?
O1G C2G C3G 111.8(2) . . ?
C9C C8C C7C 119.7(3) . . ?
C8C C7C C6C 120.4(3) . . ?
C15C C16C C11C 121.5(3) . . ?
N4G C5G C6G 109.6(2) . . ?
C12C C11C C16C 116.8(3) . . ?
C12C C11C C4C 122.9(2) . . ?
C16C C11C C4C 120.3(3) . . ?
N4G C3G C2G 109.5(2) . . ?
O1G C6G C5G 111.4(2) . . ?
C6A O1A C2A 118.0(2) . . ?
O2A C14A C15A 118.7(3) . . ?
O2A C14A C13A 122.4(3) . . ?
C15A C14A C13A 118.9(3) . . ?
C12A C13A C14A 120.2(3) . . ?
C15A C16A C11A 122.0(3) . . ?
C10A C5A C6A 116.6(3) . . ?
C10A C5A C4A 121.2(2) . . ?
C6A C5A C4A 122.1(3) . . ?
C13A C12A C11A 122.1(3) . . ?
C10A C9A C8A 119.6(3) . . ?
C14A C15A C16A 120.4(3) . . ?
O1A C2A C17A 104.5(2) . . ?
O1A C2A C3A 108.7(2) . . ?
C17A C2A C3A 109.8(2) . . ?
O1A C2A C18A 107.8(2) . . ?
C17A C2A C18A 111.3(2) . . ?
C3A C2A C18A 114.3(2) . . ?
O1A C6A C7A 115.1(2) . . ?
O1A C6A C5A 123.7(3) . . ?
C7A C6A C5A 121.1(3) . . ?
C9A C10A C5A 122.5(3) . . ?
C7A C8A C9A 119.7(3) . . ?
C8A C7A C6A 120.4(3) . . ?
C16A C11A C12A 116.5(3) . . ?
C16A C11A C4A 123.2(3) . . ?
C12A C11A C4A 120.3(3) . . ?
C2A C3A C4A 115.9(2) . . ?
C5A C4A C11A 112.5(2) . . ?
C5A C4A C3A 107.9(2) . . ?
C11A C4A C3A 112.7(2) . . ?
C5A C4A C19A 109.1(2) . . ?
C11A C4A C19A 108.4(2) . . ?
C3A C4A C19A 106.1(2) . . ?
C6B O1B C2B 117.7(2) . . ?
C6E O1E C2E 117.7(2) . . ?
C6H O1H C2H 110.7(2) . . ?
C6D O1D C2D 117.8(2) . . ?
C5H N4H C3H 109.9(2) . . ?
C6B C5B C10B 117.2(3) . . ?
C6B C5B C4B 122.0(3) . . ?
C10B C5B C4B 120.8(3) . . ?
C12E C11E C16E 116.6(3) . . ?
C12E C11E C4E 123.0(2) . . ?
C16E C11E C4E 120.3(2) . . ?
C13E C12E C11E 121.8(3) . . ?
C10E C5E C6E 117.5(3) . . ?
C10E C5E C4E 121.3(2) . . ?
C6E C5E C4E 121.2(3) . . ?
O1D C6D C5D 124.4(2) . . ?
O1D C6D C7D 114.5(2) . . ?
C5D C6D C7D 121.1(3) . . ?
C9B C10B C5B 122.4(3) . . ?
O2E C14E C13E 118.3(2) . . ?
O2E C14E C15E 123.1(3) . . ?
C13E C14E C15E 118.5(3) . . ?
C13B C12B C11B 122.1(3) . . ?
C16D C11D C12D 117.2(3) . . ?
C16D C11D C4D 122.8(2) . . ?
C12D C11D C4D 120.0(2) . . ?
C2D C3D C4D 116.0(2) . . ?
C16E C15E C14E 120.5(3) . . ?
O1B C2B C17B 104.3(2) . . ?
O1B C2B C3B 109.3(2) . . ?
C17B C2B C3B 109.9(2) . . ?
O1B C2B C18B 107.9(2) . . ?
C17B C2B C18B 110.4(2) . . ?
C3B C2B C18B 114.6(2) . . ?
C16B C11B C12B 116.8(3) . . ?
C16B C11B C4B 122.4(2) . . ?
C12B C11B C4B 120.8(2) . . ?
C6D C5D C10D 117.1(3) . . ?
C6D C5D C4D 122.0(2) . . ?
C10D C5D C4D 120.8(3) . . ?
O2D C14D C15D 122.2(3) . . ?
O2D C14D C13D 118.8(2) . . ?
C15D C14D C13D 119.0(3) . . ?
O1E C6E C5E 124.9(2) . . ?
O1E C6E C7E 114.5(2) . . ?
C5E C6E C7E 120.5(3) . . ?
C8E C7E C6E 120.6(3) . . ?
C14D C15D C16D 120.1(3) . . ?
C15E C16E C11E 122.1(3) . . ?
C15B C16B C11B 122.0(3) . . ?
C12B C13B C14B 119.8(3) . . ?
O2B C14B C15B 122.2(3) . . ?
O2B C14B C13B 118.3(3) . . ?
C15B C14B C13B 119.5(3) . . ?
C14B C15B C16B 119.6(3) . . ?
C2B C3B C4B 116.0(2) . . ?
C8D C7D C6D 120.2(3) . . ?
C12E C13E C14E 120.4(3) . . ?
O1B C6B C7B 114.8(2) . . ?
O1B C6B C5B 124.3(2) . . ?
C7B C6B C5B 120.9(3) . . ?
C2E C3E C4E 115.7(2) . . ?
C11D C16D C15D 121.9(3) . . ?
C8B C7B C6B 120.3(3) . . ?
O1D C2D C3D 109.5(2) . . ?
O1D C2D C17D 104.7(2) . . ?
C3D C2D C17D 109.7(2) . . ?
O1D C2D C18D 108.0(2) . . ?
C3D C2D C18D 114.5(2) . . ?
C17D C2D C18D 110.0(2) . . ?
C5B C4B C3B 107.4(2) . . ?
C5B C4B C11B 111.6(2) . . ?
C3B C4B C11B 112.8(2) . . ?
C5B C4B C19B 109.8(2) . . ?
C3B C4B C19B 106.4(2) . . ?
C11B C4B C19B 108.7(2) . . ?
C5D C4D C3D 107.6(2) . . ?
C5D C4D C19D 110.2(2) . . ?
C3D C4D C19D 107.0(2) . . ?
C5D C4D C11D 111.1(2) . . ?
C3D C4D C11D 112.2(2) . . ?
C19D C4D C11D 108.7(2) . . ?
C9D C8D C7D 119.6(3) . . ?
C12D C13D C14D 120.2(3) . . ?
C13D C12D C11D 121.4(3) . . ?
C5E C4E C3E 108.2(2) . . ?
C5E C4E C11E 112.1(2) . . ?
C3E C4E C11E 112.7(2) . . ?
C5E C4E C19E 109.0(2) . . ?
C3E C4E C19E 106.4(2) . . ?
C11E C4E C19E 108.3(2) . . ?
C9D C10D C5D 121.9(3) . . ?
C7B C8B C9B 120.1(3) . . ?
C10B C9B C8B 119.1(3) . . ?
O1H C6H C5H 111.7(2) . . ?
C10D C9D C8D 120.0(3) . . ?
C9E C10E C5E 122.4(3) . . ?
C7E C8E C9E 119.8(3) . . ?
O1E C2E C17E 104.4(2) . . ?
O1E C2E C3E 109.2(2) . . ?
C17E C2E C3E 109.9(2) . . ?
O1E C2E C18E 107.2(2) . . ?
C17E C2E C18E 111.2(2) . . ?
C3E C2E C18E 114.4(2) . . ?
C10E C9E C8E 119.2(3) . . ?
N4H C3H C2H 109.9(2) . . ?
N4H C5H C6H 109.0(2) . . ?
O1H C2H C3H 111.2(2) . . ?
C6F O1F C2F 117.3(2) . . ?
C12F C13F C14F 121.0(3) . . ?
O2F C14F C15F 120.9(3) . . ?
O2F C14F C13F 121.7(3) . . ?
C15F C14F C13F 117.3(3) . . ?
C9F C10F C5F 122.0(3) . . ?
C8F C7F C6F 120.6(3) . . ?
O1F C6F C7F 114.7(2) . . ?
O1F C6F C5F 124.4(3) . . ?
C7F C6F C5F 120.8(3) . . ?
C16F C11F C12F 116.1(3) . . ?
C16F C11F C4F 123.1(3) . . ?
C12F C11F C4F 120.8(3) . . ?
O1F C2F C17F 104.8(2) . . ?
O1F C2F C3F 108.8(2) . . ?
C17F C2F C3F 109.7(2) . . ?
O1F C2F C18F 107.7(2) . . ?
C17F C2F C18F 109.9(2) . . ?
C3F C2F C18F 115.4(2) . . ?
C10F C5F C6F 117.3(3) . . ?
C10F C5F C4F 121.1(2) . . ?
C6F C5F C4F 121.6(2) . . ?
C15F C16F C11F 122.2(3) . . ?
C13F C12F C11F 122.3(3) . . ?
C7F C8F C9F 119.7(3) . . ?
C16F C15F C14F 121.0(3) . . ?
C10F C9F C8F 119.6(3) . . ?
C5F C4F C11F 111.7(2) . . ?
C5F C4F C3F 107.7(2) . . ?
C11F C4F C3F 111.5(2) . . ?
C5F C4F C19F 109.9(2) . . ?
C11F C4F C19F 109.1(2) . . ?
C3F C4F C19F 106.7(2) . . ?
C2F C3F C4F 115.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.886
_diffrn_reflns_theta_full 28.34
_diffrn_measured_fraction_theta_full 0.886
_refine_diff_density_max 0.425
_refine_diff_density_min -0.322
_refine_diff_density_rms 0.072