# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Youngmee Kim'
_publ_contact_author_email       ymeekim@ewha.ac.kr
loop_
_publ_author_name
'Dong Choi'
'Suk Joong Lee'
'Kwangyeol Lee'
'Youn Sun Kim'
'Suk Young Bae'
'Tae Wan Lee'
'Jung  A. Hur'
'Mai Hoang'
'Min Ju Cho'
'Sung-Jin Kim'
'Youngmee Kim'
'Minsik Kim'

data_ym561sadp-1
_database_code_depnum_ccdc_archive 'CCDC 809193'
#TrackingRef 'SJL-10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H53'
_chemical_formula_weight         918.14

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'

_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                   8.9660(18)
_cell_length_b                   15.540(3)
_cell_length_c                   40.712(8)
_cell_angle_alpha                90.01(3)
_cell_angle_beta                 90.28(3)
_cell_angle_gamma                90.04(3)
_cell_volume                     5672(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4365
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.65

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31412
_diffrn_reflns_av_R_equivalents  0.2075
_diffrn_reflns_av_sigmaI/netI    0.7773
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         26.00
_reflns_number_total             21548
_reflns_number_gt                7484
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^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_number_reflns         21548
_refine_ls_number_parameters     1290
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.4805
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.3586
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.840
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.7987(9) 0.0988(6) 1.0028(2) 0.030(3) Uani 1 1 d . . .
C12 C 0.7614(10) 0.1605(6) 0.9801(2) 0.036(3) Uani 1 1 d . . .
H12 H 0.8333 0.2028 0.9743 0.043 Uiso 1 1 calc R . .
C13 C 0.6215(10) 0.1629(6) 0.9653(2) 0.028(2) Uani 1 1 d . . .
C14 C 0.5137(9) 0.0980(6) 0.9731(2) 0.025(2) Uani 1 1 d . . .
C15 C 0.5526(9) 0.0322(6) 0.9960(2) 0.032(3) Uani 1 1 d . . .
C16 C 0.6984(10) 0.0324(6) 1.0111(2) 0.032(3) Uani 1 1 d . . .
C17 C 0.3677(9) 0.0988(6) 0.9588(2) 0.033(3) Uani 1 1 d . . .
H17 H 0.3400 0.1428 0.9438 0.040 Uiso 1 1 calc R . .
C18 C 0.7328(9) -0.0347(6) 1.0329(2) 0.028(2) Uani 1 1 d . . .
H18 H 0.8296 -0.0362 1.0425 0.033 Uiso 1 1 calc R . .
C19 C 0.9431(11) 0.1003(6) 1.0187(2) 0.036(3) Uani 1 1 d . . .
C110 C 1.0609(9) 0.1015(5) 1.0333(2) 0.030(3) Uani 1 1 d . . .
C111 C 1.2034(10) 0.1059(6) 1.0503(2) 0.035(3) Uani 1 1 d U . .
C112 C 1.3001(10) 0.1745(6) 1.0447(2) 0.040(3) Uani 1 1 d . . .
H112 H 1.2699 0.2197 1.0304 0.048 Uiso 1 1 calc R . .
C113 C 1.4360(9) 0.1781(6) 1.0591(2) 0.036(3) Uani 1 1 d . . .
H113 H 1.5010 0.2248 1.0545 0.043 Uiso 1 1 calc R . .
C114 C 1.4797(8) 0.1162(7) 1.0801(2) 0.045(3) Uani 1 1 d D . .
C115 C 1.3852(11) 0.0498(7) 1.0872(2) 0.042(3) Uani 1 1 d . . .
H115 H 1.4156 0.0066 1.1023 0.050 Uiso 1 1 calc R . .
C116 C 1.2461(10) 0.0447(6) 1.0726(2) 0.039(3) Uani 1 1 d . . .
H116 H 1.1803 -0.0009 1.0781 0.046 Uiso 1 1 calc R . .
C117 C 1.6321(9) 0.1222(7) 1.0975(3) 0.059(3) Uani 1 1 d D . .
H11A H 1.7089 0.1367 1.0810 0.071 Uiso 1 1 calc R . .
H11B H 1.6572 0.0649 1.1066 0.071 Uiso 1 1 calc R . .
C118 C 1.6398(14) 0.1890(8) 1.1254(3) 0.102(5) Uani 1 1 d D . .
H11C H 1.7447 0.1953 1.1327 0.123 Uiso 1 1 calc R . .
H11D H 1.6059 0.2454 1.1169 0.123 Uiso 1 1 calc R . .
C119 C 1.5434(13) 0.1638(9) 1.1551(4) 0.114(5) Uani 1 1 d D . .
H11E H 1.4407 0.1535 1.1470 0.136 Uiso 1 1 calc R . .
H11F H 1.5814 0.1083 1.1637 0.136 Uiso 1 1 calc R . .
C120 C 1.5340(16) 0.2260(10) 1.1837(4) 0.133(7) Uani 1 1 d D A .
H12A H 1.4853 0.2795 1.1760 0.160 Uiso 1 1 calc R . .
H12B H 1.6367 0.2411 1.1907 0.160 Uiso 1 1 calc R . .
C121 C 1.4487(17) 0.1928(10) 1.2139(4) 0.129(6) Uani 1 1 d D . .
C122 C 1.422(4) 0.2705(15) 1.2366(7) 0.109(12) Uiso 0.50 1 d PD A 1
C522 C 1.487(4) 0.247(2) 1.2444(6) 0.144(15) Uiso 0.50 1 d PD A 2
C123 C 0.5860(10) 0.2280(7) 0.9414(2) 0.035(3) Uani 1 1 d . . .
C124 C 0.5493(9) 0.2809(6) 0.9219(2) 0.027(3) Uani 1 1 d . . .
C125 C 0.5037(12) 0.3429(6) 0.8978(2) 0.039(3) Uani 1 1 d . . .
C126 C 0.3604(10) 0.3371(6) 0.8839(2) 0.046(3) Uani 1 1 d . . .
H126 H 0.2921 0.2941 0.8909 0.055 Uiso 1 1 calc R . .
C127 C 0.3211(11) 0.3956(9) 0.8598(3) 0.062(4) Uani 1 1 d . . .
H127 H 0.2252 0.3899 0.8500 0.074 Uiso 1 1 calc R . .
C128 C 0.4103(15) 0.4612(7) 0.8490(2) 0.064(4) Uani 1 1 d D B .
C129 C 0.5503(12) 0.4661(7) 0.8633(3) 0.058(3) Uani 1 1 d . . .
H129 H 0.6165 0.5099 0.8561 0.069 Uiso 1 1 calc R . .
C130 C 0.5978(11) 0.4104(7) 0.8873(2) 0.051(3) Uani 1 1 d . . .
H130 H 0.6939 0.4172 0.8969 0.061 Uiso 1 1 calc R . .
C131 C 0.3512(12) 0.5265(6) 0.8237(2) 0.066(4) Uani 1 1 d D . .
C132 C 0.428(4) 0.5073(10) 0.7907(5) 0.059(12) Uiso 0.50 1 d PD B 1
C532 C 0.400(5) 0.5130(11) 0.7878(5) 0.15(3) Uiso 0.50 1 d PD B 2
C133 C 0.3829(15) 0.4180(7) 0.7776(3) 0.098(5) Uani 1 1 d D . .
C134 C 0.4311(15) 0.4066(8) 0.7416(3) 0.114(5) Uani 1 1 d D B .
H13A H 0.3843 0.4530 0.7285 0.137 Uiso 1 1 calc R . .
H13B H 0.5404 0.4151 0.7405 0.137 Uiso 1 1 calc R . .
C135 C 0.3940(19) 0.3201(10) 0.7251(3) 0.149(7) Uani 1 1 d D . .
H13C H 0.2846 0.3118 0.7259 0.179 Uiso 1 1 calc R B .
H13D H 0.4402 0.2736 0.7383 0.179 Uiso 1 1 calc R . .
C136 C 0.4443(15) 0.3096(8) 0.6892(3) 0.116(5) Uani 1 1 d D B .
H13E H 0.4165 0.3610 0.6767 0.174 Uiso 1 1 calc R . .
H13F H 0.3956 0.2590 0.6796 0.174 Uiso 1 1 calc R . .
H13G H 0.5528 0.3021 0.6886 0.174 Uiso 1 1 calc R . .
C21 C 1.3600(10) 0.3456(7) 0.5358(3) 0.040(3) Uani 1 1 d . . .
C22 C 1.2241(9) 0.3491(6) 0.5197(2) 0.034(3) Uani 1 1 d . . .
H22 H 1.1487 0.3088 0.5254 0.041 Uiso 1 1 calc R . .
C23 C 1.1949(10) 0.4097(7) 0.4957(2) 0.038(3) Uani 1 1 d . . .
C24 C 1.3033(10) 0.4729(6) 0.4875(2) 0.032(3) Uani 1 1 d U . .
C25 C 1.4456(9) 0.4696(5) 0.5040(2) 0.031(3) Uani 1 1 d . . .
C26 C 1.4733(10) 0.4028(6) 0.5273(2) 0.037(3) Uani 1 1 d . . .
C27 C 1.2744(10) 0.5424(6) 0.4659(2) 0.041(3) Uani 1 1 d . . .
H27 H 1.1772 0.5488 0.4568 0.049 Uiso 1 1 calc R . .
C28 C 1.6179(10) 0.3998(6) 0.5422(2) 0.039(3) Uani 1 1 d . . .
H28 H 1.6392 0.3566 0.5581 0.046 Uiso 1 1 calc R . .
C29 C 1.3860(10) 0.2828(7) 0.5616(3) 0.042(3) Uani 1 1 d . . .
C210 C 1.3966(9) 0.2301(7) 0.5842(3) 0.036(3) Uani 1 1 d . . .
C211 C 1.4079(11) 0.1701(6) 0.6097(3) 0.044(3) Uani 1 1 d . C .
C212 C 1.2784(12) 0.1410(7) 0.6245(3) 0.050(3) Uani 1 1 d . . .
H212 H 1.1842 0.1602 0.6167 0.060 Uiso 1 1 calc R . .
C213 C 1.2850(12) 0.0848(7) 0.6506(3) 0.062(3) Uani 1 1 d . C .
H213 H 1.1946 0.0667 0.6605 0.074 Uiso 1 1 calc R . .
C214 C 1.4218(14) 0.0528(7) 0.6630(3) 0.063(4) Uani 1 1 d D . .
C215 C 1.5476(15) 0.0844(8) 0.6474(3) 0.075(4) Uani 1 1 d . C .
H215 H 1.6421 0.0658 0.6552 0.089 Uiso 1 1 calc R . .
C216 C 1.5456(10) 0.1416(6) 0.6208(2) 0.047(3) Uani 1 1 d . . .
H216 H 1.6355 0.1603 0.6108 0.057 Uiso 1 1 calc R C .
C217 C 1.457(3) -0.0160(11) 0.6892(4) 0.057(7) Uiso 0.50 1 d PD C 1
C218 C 1.502(3) 0.0258(18) 0.7221(6) 0.137(12) Uiso 0.50 1 d PD C 1
C219 C 1.390(3) 0.066(2) 0.7461(6) 0.133(12) Uiso 0.50 1 d PD C 1
C617 C 1.407(3) 0.0088(12) 0.6968(3) 0.064(8) Uiso 0.50 1 d PD C 2
C618 C 1.404(2) 0.0737(12) 0.7253(5) 0.051(6) Uiso 0.50 1 d PD C 2
C619 C 1.416(3) 0.0236(10) 0.7579(4) 0.086(9) Uiso 0.50 1 d PD C 2
C220 C 1.4265(18) 0.1030(10) 0.7804(4) 0.142(6) Uani 1 1 d D . .
C221 C 1.422(4) 0.0795(11) 0.8171(4) 0.159(13) Uiso 0.50 1 d PD C 1
C621 C 1.300(2) 0.1413(19) 0.8012(5) 0.118(11) Uiso 0.50 1 d PD C 2
C222 C 1.384(2) 0.1671(11) 0.8327(5) 0.199(9) Uani 1 1 d D . .
C223 C 1.0525(12) 0.4079(6) 0.4785(3) 0.045(3) Uani 1 1 d . . .
C224 C 0.9374(11) 0.4033(6) 0.4635(2) 0.041(3) Uani 1 1 d . . .
C225 C 0.7946(10) 0.3977(7) 0.4474(3) 0.046(3) Uani 1 1 d . . .
C226 C 0.7488(10) 0.4591(6) 0.4256(2) 0.042(3) Uani 1 1 d . . .
H226 H 0.8153 0.5036 0.4193 0.051 Uiso 1 1 calc R . .
C227 C 0.6041(11) 0.4568(7) 0.4127(2) 0.047(3) Uani 1 1 d . . .
H227 H 0.5726 0.5013 0.3982 0.057 Uiso 1 1 calc R . .
C228 C 0.5057(9) 0.3912(6) 0.4204(2) 0.037(3) Uani 1 1 d D . .
C229 C 0.5523(10) 0.3284(6) 0.4433(2) 0.044(3) Uani 1 1 d . . .
H229 H 0.4862 0.2836 0.4496 0.052 Uiso 1 1 calc R . .
C230 C 0.6924(11) 0.3322(6) 0.4564(2) 0.046(3) Uani 1 1 d . . .
H230 H 0.7222 0.2900 0.4720 0.055 Uiso 1 1 calc R . .
C231 C 0.3451(8) 0.3872(6) 0.4070(2) 0.059(3) Uani 1 1 d D . .
H23A H 0.3114 0.4457 0.4009 0.071 Uiso 1 1 calc R . .
H23B H 0.2777 0.3648 0.4241 0.071 Uiso 1 1 calc R . .
C232 C 0.3385(8) 0.3282(6) 0.3766(2) 0.061(3) Uani 1 1 d D . .
H23C H 0.3793 0.2709 0.3823 0.073 Uiso 1 1 calc R . .
H23D H 0.4007 0.3528 0.3589 0.073 Uiso 1 1 calc R . .
C233 C 0.1768(9) 0.3182(6) 0.3642(2) 0.070(4) Uani 1 1 d D . .
H23E H 0.1338 0.3760 0.3604 0.084 Uiso 1 1 calc R . .
H23F H 0.1169 0.2896 0.3814 0.084 Uiso 1 1 calc R . .
C234 C 0.1654(11) 0.2655(6) 0.3323(2) 0.072(4) Uani 1 1 d D . .
H23G H 0.0609 0.2663 0.3243 0.086 Uiso 1 1 calc R . .
H23H H 0.2282 0.2929 0.3152 0.086 Uiso 1 1 calc R . .
C235 C 0.2156(11) 0.1716(6) 0.3370(2) 0.065(3) Uani 1 1 d D . .
H23I H 0.1711 0.1486 0.3574 0.078 Uiso 1 1 calc R . .
H23J H 0.3254 0.1698 0.3395 0.078 Uiso 1 1 calc R . .
C236 C 0.1686(13) 0.1146(7) 0.3078(3) 0.102(5) Uani 1 1 d D . .
H23K H 0.0608 0.1196 0.3043 0.153 Uiso 1 1 calc R . .
H23L H 0.1940 0.0545 0.3126 0.153 Uiso 1 1 calc R . .
H23M H 0.2212 0.1333 0.2880 0.153 Uiso 1 1 calc R . .
C31 C 0.3061(10) 0.9098(6) 0.5052(2) 0.038(3) Uani 1 1 d . . .
C32 C 0.2767(10) 0.8487(7) 0.4810(3) 0.045(3) Uani 1 1 d . . .
H32 H 0.3525 0.8085 0.4756 0.054 Uiso 1 1 calc R . .
C33 C 0.1388(10) 0.8439(6) 0.4641(3) 0.040(3) Uani 1 1 d . . .
C34 C 0.0261(10) 0.9040(6) 0.4727(3) 0.040(3) Uani 1 1 d . . .
C35 C 0.0555(9) 0.9694(6) 0.4959(2) 0.035(3) Uani 1 1 d . . .
C36 C 0.1971(10) 0.9735(6) 0.5116(2) 0.032(3) Uani 1 1 d . . .
C37 C -0.1197(10) 0.9001(6) 0.4577(2) 0.040(3) Uani 1 1 d . . .
H37 H -0.1427 0.8555 0.4425 0.048 Uiso 1 1 calc R . .
C38 C -0.2240(10) 0.9601(6) 0.4651(2) 0.035(3) Uani 1 1 d . . .
H38 H -0.3183 0.9575 0.4544 0.043 Uiso 1 1 calc R . .
C39 C 0.4464(10) 0.9081(6) 0.5213(2) 0.038(3) Uani 1 1 d . . .
C310 C 0.5632(11) 0.9023(6) 0.5357(2) 0.038(3) Uani 1 1 d . . .
C311 C 0.7053(10) 0.8973(6) 0.5521(3) 0.041(3) Uani 1 1 d . . .
C312 C 0.8037(10) 0.8313(6) 0.5437(2) 0.047(3) Uani 1 1 d . . .
H312 H 0.7732 0.7875 0.5289 0.056 Uiso 1 1 calc R . .
C313 C 0.9472(11) 0.8299(6) 0.5572(3) 0.046(3) Uani 1 1 d . . .
H313 H 1.0133 0.7848 0.5512 0.055 Uiso 1 1 calc R . .
C314 C 0.9943(8) 0.8902(7) 0.5784(2) 0.037(3) Uani 1 1 d D . .
C315 C 0.8949(11) 0.9556(6) 0.5880(2) 0.048(3) Uani 1 1 d . . .
H315 H 0.9243 0.9976 0.6038 0.057 Uiso 1 1 calc R . .
C316 C 0.7547(10) 0.9578(6) 0.5742(3) 0.041(3) Uani 1 1 d . . .
H316 H 0.6891 1.0031 0.5802 0.049 Uiso 1 1 calc R . .
C317 C 1.1528(8) 0.8870(6) 0.5931(2) 0.051(3) Uani 1 1 d D . .
H31A H 1.1851 0.9460 0.5989 0.061 Uiso 1 1 calc R . .
H31B H 1.2225 0.8644 0.5764 0.061 Uiso 1 1 calc R . .
C318 C 1.1598(8) 0.8297(6) 0.6239(2) 0.057(3) Uani 1 1 d D . .
H31C H 1.0996 0.8558 0.6416 0.069 Uiso 1 1 calc R . .
H31D H 1.1173 0.7724 0.6188 0.069 Uiso 1 1 calc R . .
C319 C 1.3224(8) 0.8197(7) 0.6355(2) 0.064(3) Uani 1 1 d D . .
H31E H 1.3658 0.8774 0.6395 0.077 Uiso 1 1 calc R . .
H31F H 1.3811 0.7916 0.6180 0.077 Uiso 1 1 calc R . .
C320 C 1.3345(11) 0.7660(6) 0.6672(2) 0.062(3) Uani 1 1 d D . .
H32A H 1.4395 0.7667 0.6749 0.074 Uiso 1 1 calc R . .
H32B H 1.2733 0.7936 0.6844 0.074 Uiso 1 1 calc R . .
C321 C 1.2840(11) 0.6718(6) 0.6634(2) 0.070(4) Uani 1 1 d D . .
H32C H 1.3260 0.6484 0.6428 0.084 Uiso 1 1 calc R . .
H32D H 1.1740 0.6703 0.6614 0.084 Uiso 1 1 calc R . .
C322 C 1.3319(13) 0.6136(7) 0.6921(2) 0.095(4) Uani 1 1 d D . .
H32E H 1.4407 0.6151 0.6945 0.142 Uiso 1 1 calc R . .
H32F H 1.2995 0.5544 0.6878 0.142 Uiso 1 1 calc R . .
H32G H 1.2860 0.6342 0.7125 0.142 Uiso 1 1 calc R . .
C323 C 0.1179(11) 0.7812(7) 0.4394(3) 0.039(3) Uani 1 1 d . . .
C324 C 0.1053(10) 0.7331(7) 0.4168(3) 0.041(3) Uani 1 1 d . . .
C325 C 0.0944(11) 0.6713(6) 0.3902(3) 0.043(3) Uani 1 1 d . . .
C326 C -0.0446(12) 0.6417(6) 0.3789(3) 0.057(3) Uani 1 1 d . . .
H326 H -0.1330 0.6616 0.3892 0.068 Uiso 1 1 calc R . .
C327 C -0.0550(12) 0.5850(7) 0.3534(3) 0.061(3) Uani 1 1 d . . .
H327 H -0.1509 0.5670 0.3461 0.073 Uiso 1 1 calc R . .
C328 C 0.0711(15) 0.5527(7) 0.3379(2) 0.066(4) Uani 1 1 d D D .
C329 C 0.2144(13) 0.5821(7) 0.3488(3) 0.059(3) Uani 1 1 d . . .
H329 H 0.3030 0.5630 0.3384 0.071 Uiso 1 1 calc R . .
C330 C 0.2206(11) 0.6397(7) 0.3751(3) 0.056(3) Uani 1 1 d . . .
H330 H 0.3155 0.6578 0.3830 0.068 Uiso 1 1 calc R . .
C331 C 0.0692(14) 0.4956(8) 0.3070(2) 0.095(5) Uani 1 1 d D . .
C332 C 0.087(2) 0.5646(10) 0.2801(4) 0.061(7) Uiso 0.50 1 d PD D 1
C333 C 0.094(3) 0.5265(11) 0.2452(4) 0.078(8) Uiso 0.50 1 d PD D 1
C732 C -0.009(3) 0.5287(18) 0.2757(5) 0.126(11) Uiso 0.50 1 d PD D 2
C733 C 0.110(3) 0.578(2) 0.2559(5) 0.139(12) Uiso 0.50 1 d PD D 2
C334 C 0.0724(18) 0.5992(10) 0.2199(4) 0.139(6) Uani 1 1 d D . .
C335 C 0.210(2) 0.6440(17) 0.2051(6) 0.117(11) Uiso 0.50 1 d PD D 1
C336 C 0.140(3) 0.6800(17) 0.1734(7) 0.102(11) Uiso 0.50 1 d PD D 1
C735 C 0.077(4) 0.5776(18) 0.1830(4) 0.179(15) Uiso 0.50 1 d PD D 2
C736 C 0.084(3) 0.6519(17) 0.1580(7) 0.095(10) Uiso 0.50 1 d PD D 2
C41 C 0.7026(9) 0.5988(6) -0.0027(2) 0.031(3) Uani 1 1 d . . .
C42 C 0.7374(10) 0.6605(6) 0.0206(2) 0.029(3) Uani 1 1 d . . .
H42 H 0.6643 0.7013 0.0271 0.035 Uiso 1 1 calc R . .
C43 C 0.8805(10) 0.6631(6) 0.0347(2) 0.033(3) Uani 1 1 d . . .
C44 C 0.9832(9) 0.5978(6) 0.0262(2) 0.025(2) Uani 1 1 d . . .
C45 C 0.9463(9) 0.5335(6) 0.0034(2) 0.026(2) Uani 1 1 d . . .
C46 C 0.8012(9) 0.5309(6) -0.0111(2) 0.035(3) Uani 1 1 d . . .
C47 C 1.1308(10) 0.5988(6) 0.0408(2) 0.037(3) Uani 1 1 d . . .
H47 H 1.1580 0.6432 0.0557 0.044 Uiso 1 1 calc R . .
C48 C 1.2311(9) 0.5357(6) 0.0331(2) 0.035(3) Uani 1 1 d . . .
H48 H 1.3269 0.5372 0.0431 0.041 Uiso 1 1 calc R . .
C49 C 0.5550(11) 0.5997(6) -0.0187(2) 0.039(3) Uani 1 1 d . . .
C410 C 0.4401(11) 0.6037(6) -0.0335(2) 0.039(3) Uani 1 1 d . . .
C411 C 0.2992(10) 0.6071(7) -0.0508(2) 0.036(3) Uani 1 1 d . . .
C412 C 0.2550(10) 0.5442(6) -0.0715(2) 0.038(3) Uani 1 1 d . . .
H412 H 0.3173 0.4959 -0.0753 0.046 Uiso 1 1 calc R . .
C413 C 0.1169(11) 0.5507(6) -0.0871(3) 0.051(3) Uani 1 1 d . . .
H413 H 0.0900 0.5089 -0.1031 0.061 Uiso 1 1 calc R . .
C414 C 0.0184(8) 0.6159(7) -0.0800(2) 0.045(3) Uani 1 1 d D . .
C415 C 0.0636(10) 0.6796(6) -0.0589(2) 0.045(3) Uani 1 1 d . . .
H415 H -0.0010 0.7266 -0.0545 0.054 Uiso 1 1 calc R . .
C416 C 0.1978(10) 0.6761(6) -0.0444(2) 0.042(3) Uani 1 1 d . . .
H416 H 0.2264 0.7204 -0.0296 0.050 Uiso 1 1 calc R . .
C417 C -0.1333(9) 0.6216(7) -0.0977(3) 0.069(4) Uani 1 1 d D . .
H41A H -0.2112 0.6353 -0.0814 0.083 Uiso 1 1 calc R . .
H41B H -0.1575 0.5647 -0.1073 0.083 Uiso 1 1 calc R . .
C418 C -0.1378(12) 0.6897(7) -0.1251(3) 0.087(5) Uani 1 1 d D . .
H41C H -0.2425 0.6987 -0.1322 0.104 Uiso 1 1 calc R . .
H41D H -0.0996 0.7450 -0.1165 0.104 Uiso 1 1 calc R . .
C419 C -0.0441(12) 0.6627(8) -0.1550(3) 0.093(5) Uani 1 1 d D . .
H41E H -0.0877 0.6092 -0.1641 0.112 Uiso 1 1 calc R . .
H41F H 0.0576 0.6486 -0.1471 0.112 Uiso 1 1 calc R . .
C420 C -0.0301(14) 0.7283(8) -0.1832(3) 0.118(6) Uani 1 1 d D E .
H42A H 0.0310 0.7775 -0.1755 0.142 Uiso 1 1 calc R . .
H42B H -0.1306 0.7504 -0.1887 0.142 Uiso 1 1 calc R . .
C421 C 0.0409(16) 0.6908(10) -0.2144(4) 0.135(7) Uani 1 1 d D . .
C422 C 0.077(6) 0.777(2) -0.2316(12) 0.23(3) Uiso 0.50 1 d PD E 1
C822 C 0.049(3) 0.7551(17) -0.2432(6) 0.083(11) Uiso 0.50 1 d PD E 2
C423 C 0.9149(10) 0.7276(7) 0.0580(3) 0.038(3) Uani 1 1 d . . .
C424 C 0.9473(10) 0.7807(6) 0.0782(2) 0.030(3) Uani 1 1 d . . .
C425 C 0.9920(11) 0.8422(7) 0.1020(2) 0.044(3) Uani 1 1 d . . .
C426 C 1.1339(12) 0.8385(6) 0.1164(2) 0.047(3) Uani 1 1 d . . .
H426 H 1.2000 0.7940 0.1097 0.057 Uiso 1 1 calc R . .
C427 C 1.1816(12) 0.8966(8) 0.1397(3) 0.056(3) Uani 1 1 d . . .
H427 H 1.2801 0.8925 0.1483 0.067 Uiso 1 1 calc R . .
C428 C 1.0897(13) 0.9596(6) 0.1505(2) 0.055(3) Uani 1 1 d D . .
C429 C 0.9521(12) 0.9681(7) 0.1361(3) 0.054(3) Uani 1 1 d . . .
H429 H 0.8903 1.0154 0.1417 0.065 Uiso 1 1 calc R . .
C430 C 0.9028(11) 0.9081(6) 0.1135(2) 0.049(3) Uani 1 1 d . . .
H430 H 0.8035 0.9123 0.1054 0.059 Uiso 1 1 calc R . .
C431 C 1.1423(13) 1.0246(7) 0.1767(3) 0.080(4) Uani 1 1 d D . .
H43A H 1.2526 1.0236 0.1776 0.096 Uiso 1 1 calc R . .
H43B H 1.1116 1.0829 0.1696 0.096 Uiso 1 1 calc R . .
C432 C 1.0825(16) 1.0088(8) 0.2115(3) 0.122(6) Uani 1 1 d D . .
H43C H 1.1313 1.0494 0.2269 0.146 Uiso 1 1 calc R . .
H43D H 0.9740 1.0206 0.2118 0.146 Uiso 1 1 calc R . .
C433 C 1.1099(15) 0.9162(8) 0.2235(3) 0.107(5) Uani 1 1 d D . .
H43E H 1.2165 0.9013 0.2208 0.128 Uiso 1 1 calc R . .
H43F H 1.0497 0.8756 0.2102 0.128 Uiso 1 1 calc R . .
C434 C 1.0667(15) 0.9082(9) 0.2599(3) 0.115(6) Uani 1 1 d D . .
H43G H 1.1178 0.9543 0.2725 0.138 Uiso 1 1 calc R . .
H43H H 0.9580 0.9176 0.2619 0.138 Uiso 1 1 calc R . .
C435 C 1.106(2) 0.8208(9) 0.2753(4) 0.160(7) Uani 1 1 d D . .
H43I H 1.2158 0.8129 0.2741 0.193 Uiso 1 1 calc R . .
H43J H 1.0594 0.7748 0.2620 0.193 Uiso 1 1 calc R . .
C436 C 1.0579(17) 0.8097(9) 0.3113(3) 0.135(6) Uani 1 1 d D . .
H43K H 1.0835 0.8617 0.3238 0.203 Uiso 1 1 calc R . .
H43L H 1.1094 0.7601 0.3209 0.203 Uiso 1 1 calc R . .
H43M H 0.9499 0.8003 0.3121 0.203 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
C11 0.019(6) 0.024(7) 0.047(7) 0.003(6) 0.002(5) 0.000(5)
C12 0.026(6) 0.040(7) 0.043(7) -0.005(6) -0.015(5) 0.004(5)
C13 0.019(6) 0.036(7) 0.030(7) -0.006(5) 0.000(5) 0.000(5)
C14 0.012(5) 0.036(7) 0.028(6) -0.004(5) -0.006(5) 0.003(5)
C15 0.013(6) 0.046(9) 0.037(7) -0.008(6) -0.002(5) 0.002(5)
C16 0.037(7) 0.022(7) 0.036(7) -0.005(5) 0.008(5) 0.004(5)
C17 0.028(6) 0.028(7) 0.044(7) 0.003(5) 0.004(5) 0.011(5)
C18 0.012(5) 0.033(7) 0.038(7) 0.003(5) 0.002(5) -0.002(5)
C19 0.038(7) 0.023(7) 0.046(7) -0.006(5) 0.000(6) 0.001(5)
C110 0.009(5) 0.032(7) 0.049(7) -0.002(5) 0.010(5) -0.004(4)
C111 0.034(3) 0.035(3) 0.035(3) 0.0000(10) 0.0001(10) 0.0000(10)
C112 0.024(6) 0.043(7) 0.051(8) 0.010(6) -0.005(5) -0.008(5)
C113 0.012(6) 0.046(8) 0.049(7) 0.000(6) 0.005(5) 0.000(5)
C114 0.024(6) 0.056(9) 0.055(8) -0.002(7) 0.002(6) -0.004(6)
C115 0.033(7) 0.057(8) 0.035(7) 0.003(6) -0.018(6) 0.008(6)
C116 0.044(7) 0.028(7) 0.043(7) -0.003(6) -0.012(6) -0.002(5)
C117 0.020(6) 0.086(10) 0.071(9) -0.005(7) -0.028(6) -0.014(6)
C118 0.056(9) 0.155(16) 0.096(12) 0.019(11) -0.034(9) -0.029(9)
C119 0.063(10) 0.126(14) 0.152(16) 0.009(13) -0.044(11) -0.024(9)
C120 0.128(15) 0.156(17) 0.115(15) -0.052(14) -0.067(12) -0.020(12)
C121 0.144(15) 0.154(16) 0.090(13) -0.029(12) 0.006(11) -0.054(12)
C123 0.020(6) 0.044(8) 0.041(7) -0.009(6) 0.000(5) 0.001(5)
C124 0.006(5) 0.031(7) 0.043(7) -0.006(6) 0.011(5) -0.003(4)
C125 0.053(7) 0.034(7) 0.030(7) 0.013(6) 0.000(6) 0.000(6)
C126 0.033(7) 0.061(8) 0.043(7) 0.018(6) -0.004(6) 0.012(6)
C127 0.032(7) 0.103(11) 0.051(9) 0.000(8) -0.014(6) 0.011(7)
C128 0.077(10) 0.071(11) 0.043(8) 0.005(7) -0.004(8) 0.015(8)
C129 0.069(9) 0.050(8) 0.055(8) 0.012(7) -0.013(7) -0.021(6)
C130 0.043(7) 0.063(9) 0.047(8) 0.026(7) -0.016(6) -0.008(6)
C131 0.088(9) 0.068(9) 0.041(7) 0.033(6) -0.004(7) 0.026(7)
C133 0.152(14) 0.100(12) 0.043(9) -0.016(8) -0.010(9) -0.012(10)
C134 0.112(12) 0.113(14) 0.118(14) 0.056(11) -0.030(11) -0.001(10)
C135 0.168(17) 0.139(18) 0.142(18) -0.023(14) 0.022(14) -0.039(13)
C136 0.149(14) 0.096(12) 0.103(13) -0.012(10) 0.032(11) -0.020(10)
C21 0.020(6) 0.048(8) 0.052(8) -0.001(6) -0.008(6) -0.006(5)
C22 0.017(6) 0.031(7) 0.053(7) -0.002(6) -0.005(5) -0.003(5)
C23 0.021(6) 0.050(8) 0.042(7) -0.002(6) -0.005(5) 0.004(5)
C24 0.031(3) 0.032(3) 0.032(3) -0.0006(10) 0.0003(10) -0.0001(10)
C25 0.032(7) 0.017(7) 0.043(7) -0.003(6) 0.002(5) -0.003(5)
C26 0.019(6) 0.039(8) 0.052(8) -0.006(6) 0.002(5) -0.008(5)
C27 0.021(6) 0.046(8) 0.055(8) 0.002(6) 0.016(5) 0.010(5)
C28 0.022(6) 0.044(8) 0.050(8) -0.002(6) 0.000(6) -0.002(5)
C29 0.022(6) 0.050(8) 0.054(8) -0.013(7) 0.009(6) -0.003(5)
C210 0.014(5) 0.046(8) 0.050(8) 0.006(6) 0.010(5) -0.007(5)
C211 0.044(7) 0.035(7) 0.052(8) 0.013(6) -0.008(6) 0.003(6)
C212 0.042(7) 0.050(8) 0.058(8) 0.002(7) -0.003(6) -0.005(6)
C213 0.053(8) 0.065(9) 0.067(9) -0.014(7) 0.001(7) -0.010(7)
C214 0.066(9) 0.057(9) 0.066(9) -0.014(7) 0.008(8) -0.021(8)
C215 0.089(10) 0.057(10) 0.077(10) 0.007(8) -0.027(8) 0.011(8)
C216 0.038(7) 0.043(8) 0.061(8) 0.016(6) -0.001(6) 0.004(6)
C220 0.186(17) 0.150(16) 0.090(12) -0.003(11) -0.046(12) 0.005(13)
C222 0.24(2) 0.161(17) 0.192(19) -0.131(15) 0.047(16) -0.022(15)
C223 0.039(7) 0.026(7) 0.070(9) -0.002(6) 0.011(7) 0.000(5)
C224 0.036(7) 0.048(8) 0.038(7) -0.013(6) 0.009(6) 0.005(6)
C225 0.008(6) 0.049(8) 0.083(9) -0.008(7) -0.012(6) -0.002(5)
C226 0.021(6) 0.041(8) 0.064(8) -0.003(6) 0.005(6) -0.002(5)
C227 0.044(7) 0.040(8) 0.059(8) 0.002(6) 0.016(6) 0.012(6)
C228 0.047(7) 0.026(7) 0.040(7) 0.000(6) -0.002(6) -0.001(6)
C229 0.027(7) 0.056(8) 0.048(8) 0.004(6) 0.002(6) -0.015(5)
C230 0.037(7) 0.045(8) 0.055(8) 0.002(6) -0.003(6) 0.005(6)
C231 0.022(6) 0.087(10) 0.070(9) -0.010(7) -0.002(6) 0.010(6)
C232 0.027(7) 0.093(10) 0.063(9) -0.003(7) -0.013(6) -0.020(6)
C233 0.052(8) 0.066(9) 0.091(10) -0.014(8) -0.033(7) 0.002(6)
C234 0.031(7) 0.108(11) 0.077(10) -0.009(9) -0.001(6) -0.013(7)
C235 0.048(7) 0.074(10) 0.073(9) 0.005(8) -0.003(7) 0.003(7)
C236 0.082(10) 0.108(12) 0.116(12) -0.038(10) -0.015(9) -0.019(8)
C31 0.021(6) 0.043(7) 0.050(8) 0.000(6) -0.017(5) -0.010(5)
C32 0.029(7) 0.050(8) 0.055(8) 0.007(6) -0.005(6) -0.002(5)
C33 0.023(6) 0.027(7) 0.071(9) 0.002(6) -0.001(6) 0.005(5)
C34 0.028(6) 0.037(7) 0.054(8) -0.004(6) -0.013(6) -0.006(5)
C35 0.016(6) 0.035(8) 0.055(8) 0.004(6) -0.015(6) -0.005(5)
C36 0.034(7) 0.035(7) 0.028(7) 0.010(5) 0.010(5) 0.001(5)
C37 0.024(6) 0.046(8) 0.049(7) -0.007(6) -0.005(5) -0.002(5)
C38 0.019(6) 0.055(8) 0.032(7) 0.011(6) -0.001(5) 0.006(5)
C39 0.023(6) 0.038(7) 0.053(8) 0.004(6) 0.007(6) 0.002(5)
C310 0.025(6) 0.030(7) 0.059(8) -0.001(6) 0.005(6) -0.006(5)
C311 0.031(7) 0.029(7) 0.063(8) -0.001(6) -0.011(6) 0.009(5)
C312 0.019(6) 0.048(8) 0.073(9) -0.005(6) -0.020(6) -0.010(5)
C313 0.030(7) 0.035(7) 0.072(9) -0.015(6) 0.003(6) 0.009(5)
C314 0.027(6) 0.042(8) 0.041(7) 0.017(6) -0.008(5) 0.001(5)
C315 0.048(7) 0.046(8) 0.048(8) -0.012(6) -0.012(6) -0.005(6)
C316 0.027(6) 0.037(7) 0.060(8) -0.002(6) 0.005(6) 0.014(5)
C317 0.017(6) 0.078(9) 0.058(8) 0.012(7) -0.014(5) -0.003(5)
C318 0.034(7) 0.088(10) 0.050(8) -0.003(7) -0.002(6) 0.007(6)
C319 0.042(7) 0.089(10) 0.062(8) 0.008(7) -0.011(6) -0.002(6)
C320 0.050(7) 0.064(9) 0.071(9) -0.008(7) -0.010(6) 0.012(7)
C321 0.045(7) 0.101(11) 0.064(9) 0.004(8) -0.013(6) -0.005(7)
C322 0.103(11) 0.085(11) 0.096(11) -0.001(9) -0.003(9) 0.028(8)
C323 0.035(7) 0.035(7) 0.049(8) -0.008(6) 0.009(6) 0.006(5)
C324 0.026(6) 0.052(8) 0.046(8) 0.003(6) 0.013(6) 0.003(6)
C325 0.033(7) 0.040(7) 0.057(8) -0.005(6) 0.014(6) 0.000(6)
C326 0.063(9) 0.026(7) 0.082(10) -0.017(7) 0.008(7) -0.017(6)
C327 0.054(8) 0.066(9) 0.062(9) -0.005(7) 0.017(7) -0.007(7)
C328 0.083(10) 0.063(9) 0.051(9) -0.011(7) -0.016(8) 0.011(8)
C329 0.069(9) 0.047(8) 0.062(9) 0.012(7) 0.020(7) 0.016(7)
C330 0.038(7) 0.046(8) 0.086(10) 0.005(7) 0.021(7) -0.009(6)
C331 0.135(12) 0.126(12) 0.024(7) -0.011(8) -0.001(7) 0.035(10)
C334 0.146(15) 0.150(16) 0.121(14) -0.025(12) -0.057(12) 0.004(12)
C41 0.012(5) 0.043(7) 0.038(7) 0.009(6) 0.011(5) 0.014(5)
C42 0.026(6) 0.027(6) 0.036(7) -0.013(5) 0.000(5) 0.007(5)
C43 0.033(6) 0.045(7) 0.022(6) -0.015(5) -0.002(5) 0.001(5)
C44 0.015(5) 0.024(6) 0.035(7) 0.005(5) 0.001(5) 0.000(4)
C45 0.026(6) 0.031(7) 0.021(6) -0.002(5) 0.007(5) -0.004(5)
C46 0.012(6) 0.037(7) 0.058(8) -0.002(6) -0.013(5) -0.008(5)
C47 0.029(6) 0.047(7) 0.034(7) -0.012(5) -0.005(5) -0.008(5)
C48 0.013(5) 0.045(7) 0.045(7) -0.015(6) 0.000(5) 0.000(5)
C49 0.037(7) 0.031(7) 0.049(8) -0.004(6) -0.010(6) 0.006(5)
C410 0.036(7) 0.045(8) 0.036(7) -0.006(6) 0.006(6) -0.005(5)
C411 0.027(6) 0.057(8) 0.025(7) -0.010(6) -0.014(5) -0.005(6)
C412 0.028(6) 0.032(7) 0.054(8) 0.000(6) -0.005(6) 0.008(5)
C413 0.034(7) 0.041(8) 0.077(9) -0.015(6) 0.007(6) -0.003(6)
C414 0.027(6) 0.041(8) 0.066(9) 0.001(6) -0.002(6) 0.004(5)
C415 0.017(6) 0.049(8) 0.068(9) -0.015(7) -0.010(6) 0.016(5)
C416 0.033(6) 0.044(8) 0.048(7) -0.005(6) 0.015(6) 0.002(5)
C417 0.023(6) 0.091(10) 0.093(10) 0.005(8) -0.019(7) 0.003(6)
C418 0.068(9) 0.098(11) 0.095(11) 0.000(9) -0.047(8) 0.030(8)
C419 0.057(9) 0.124(13) 0.098(11) -0.024(11) -0.033(8) 0.004(8)
C420 0.087(12) 0.130(14) 0.136(14) 0.047(13) -0.060(11) -0.007(10)
C421 0.128(14) 0.159(17) 0.118(14) -0.010(13) 0.044(11) 0.056(12)
C423 0.016(6) 0.063(9) 0.035(7) 0.002(6) 0.002(5) 0.007(5)
C424 0.020(6) 0.037(7) 0.034(7) -0.009(6) 0.006(5) 0.002(5)
C425 0.036(7) 0.050(8) 0.045(7) -0.002(6) -0.014(6) 0.003(6)
C426 0.057(8) 0.040(8) 0.044(8) -0.006(6) 0.001(6) 0.006(6)
C427 0.046(7) 0.070(9) 0.052(9) 0.005(7) -0.010(6) -0.019(7)
C428 0.072(9) 0.048(8) 0.045(8) -0.020(6) -0.011(7) -0.002(7)
C429 0.048(8) 0.059(9) 0.056(8) -0.018(7) -0.013(6) 0.007(6)
C430 0.046(7) 0.055(8) 0.046(7) -0.019(6) -0.028(6) 0.033(6)
C431 0.098(10) 0.070(10) 0.071(10) -0.024(8) -0.015(8) -0.007(8)
C432 0.157(15) 0.095(14) 0.113(15) -0.031(11) -0.041(12) 0.012(11)
C433 0.124(13) 0.107(14) 0.089(12) -0.048(10) -0.025(10) 0.036(10)
C434 0.109(12) 0.119(15) 0.117(14) -0.078(11) -0.037(11) 0.023(10)
C435 0.20(2) 0.097(15) 0.19(2) -0.027(14) 0.019(16) -0.003(14)
C436 0.172(16) 0.141(16) 0.094(13) 0.002(11) 0.021(12) 0.002(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
C11 C12 1.373(11) . ?
C11 C16 1.411(11) . ?
C11 C19 1.445(12) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(11) . ?
C13 C123 1.437(12) . ?
C14 C15 1.424(11) . ?
C14 C17 1.430(11) . ?
C15 C15 1.415(16) 2_657 ?
C15 C16 1.442(11) . ?
C16 C18 1.403(11) . ?
C17 C18 1.385(11) 2_657 ?
C17 H17 0.9500 . ?
C18 C17 1.385(11) 2_657 ?
C18 H18 0.9500 . ?
C19 C110 1.211(11) . ?
C110 C111 1.451(12) . ?
C111 C116 1.371(11) . ?
C111 C112 1.393(11) . ?
C112 C113 1.352(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.343(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.367(12) . ?
C114 C117 1.539(12) . ?
C115 C116 1.380(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.540(17) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C119 1.540(19) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C119 C120 1.517(16) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C120 C121 1.540(17) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C522 1.540(2) . ?
C121 C122 1.540(2) . ?
C123 C124 1.189(11) . ?
C124 C125 1.433(12) . ?
C125 C126 1.405(12) . ?
C125 C130 1.413(12) . ?
C126 C127 1.383(12) . ?
C126 H126 0.9500 . ?
C127 C128 1.369(14) . ?
C127 H127 0.9500 . ?
C128 C129 1.382(13) . ?
C128 C131 1.539(14) . ?
C129 C130 1.373(12) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C532 1.540(2) . ?
C131 C132 1.540(2) . ?
C132 C133 1.540(2) . ?
C532 C133 1.540(2) . ?
C133 C134 1.54(2) . ?
C134 C135 1.54(2) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.540(18) . ?
C135 H13C 0.9900 . ?
C135 H13D 0.9900 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C21 C22 1.381(11) . ?
C21 C26 1.394(12) . ?
C21 C29 1.452(13) . ?
C22 C23 1.383(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(12) . ?
C23 C223 1.452(13) . ?
C24 C27 1.417(11) . ?
C24 C25 1.441(11) . ?
C25 C25 1.398(16) 2_866 ?
C25 C26 1.428(12) . ?
C26 C28 1.429(11) . ?
C27 C28 1.361(11) 2_866 ?
C27 H27 0.9500 . ?
C28 C27 1.361(11) 2_866 ?
C28 H28 0.9500 . ?
C29 C210 1.235(12) . ?
C210 C211 1.399(13) . ?
C211 C216 1.386(11) . ?
C211 C212 1.387(12) . ?
C212 C213 1.374(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.416(13) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(14) . ?
C214 C617 1.540(2) . ?
C214 C217 1.541(2) . ?
C215 C216 1.399(13) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C218 1.540(2) . ?
C218 C219 1.540(2) . ?
C219 C220 1.540(2) . ?
C617 C618 1.540(2) . ?
C618 C619 1.540(2) . ?
C619 C220 1.540(2) . ?
C220 C621 1.539(2) . ?
C220 C221 1.539(2) . ?
C221 C222 1.540(2) . ?
C621 C222 1.541(2) . ?
C223 C224 1.199(12) . ?
C224 C225 1.439(13) . ?
C225 C226 1.364(12) . ?
C225 C230 1.419(12) . ?
C226 C227 1.398(12) . ?
C226 H226 0.9500 . ?
C227 C228 1.385(12) . ?
C227 H227 0.9500 . ?
C228 C229 1.412(11) . ?
C228 C231 1.539(11) . ?
C229 C230 1.363(11) . ?
C229 H229 0.9500 . ?
C230 H230 0.9500 . ?
C231 C232 1.541(12) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.541(11) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.538(12) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C235 1.539(13) . ?
C234 H23G 0.9900 . ?
C234 H23H 0.9900 . ?
C235 C236 1.539(15) . ?
C235 H23I 0.9900 . ?
C235 H23J 0.9900 . ?
C236 H23K 0.9800 . ?
C236 H23L 0.9800 . ?
C236 H23M 0.9800 . ?
C31 C32 1.394(12) . ?
C31 C39 1.415(12) . ?
C31 C36 1.416(11) . ?
C32 C33 1.414(12) . ?
C32 H32 0.9500 . ?
C33 C323 1.412(13) . ?
C33 C34 1.421(11) . ?
C34 C35 1.412(12) . ?
C34 C37 1.441(11) . ?
C35 C35 1.417(16) 2_576 ?
C35 C36 1.420(11) . ?
C36 C38 1.421(12) 2_576 ?
C37 C38 1.356(10) . ?
C37 H37 0.9500 . ?
C38 C36 1.421(12) 2_576 ?
C38 H38 0.9500 . ?
C39 C310 1.202(11) . ?
C310 C311 1.437(13) . ?
C311 C316 1.373(12) . ?
C311 C312 1.397(11) . ?
C312 C313 1.397(11) . ?
C312 H312 0.9500 . ?
C313 C314 1.340(12) . ?
C313 H313 0.9500 . ?
C314 C315 1.409(12) . ?
C314 C317 1.540(10) . ?
C315 C316 1.376(11) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C318 1.539(12) . ?
C317 H31A 0.9900 . ?
C317 H31B 0.9900 . ?
C318 C319 1.538(10) . ?
C318 H31C 0.9900 . ?
C318 H31D 0.9900 . ?
C319 C320 1.540(12) . ?
C319 H31E 0.9900 . ?
C319 H31F 0.9900 . ?
C320 C321 1.540(13) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 C322 1.537(13) . ?
C321 H32C 0.9900 . ?
C321 H32D 0.9900 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C323 C324 1.190(13) . ?
C324 C325 1.451(14) . ?
C325 C330 1.379(12) . ?
C325 C326 1.402(12) . ?
C326 C327 1.365(13) . ?
C326 H326 0.9500 . ?
C327 C328 1.392(13) . ?
C327 H327 0.9500 . ?
C328 C329 1.432(14) . ?
C328 C331 1.539(13) . ?
C329 C330 1.397(13) . ?
C329 H329 0.9500 . ?
C330 H330 0.9500 . ?
C331 C732 1.540(2) . ?
C331 C332 1.541(2) . ?
C332 C333 1.540(2) . ?
C333 C334 1.540(2) . ?
C732 C733 1.540(2) . ?
C733 C334 1.541(2) . ?
C334 C335 1.539(2) . ?
C334 C735 1.540(2) . ?
C335 C336 1.540(2) . ?
C735 C736 1.540(2) . ?
C41 C42 1.382(11) . ?
C41 C46 1.420(11) . ?
C41 C49 1.472(12) . ?
C42 C43 1.404(11) . ?
C42 H42 0.9500 . ?
C43 C423 1.412(13) . ?
C43 C44 1.415(11) . ?
C44 C45 1.402(11) . ?
C44 C47 1.448(11) . ?
C45 C46 1.427(11) . ?
C45 C45 1.448(15) 2_765 ?
C46 C48 1.397(11) 2_765 ?
C47 C48 1.368(10) . ?
C47 H47 0.9500 . ?
C48 C46 1.397(11) 2_765 ?
C48 H48 0.9500 . ?
C49 C410 1.193(11) . ?
C410 C411 1.445(12) . ?
C411 C412 1.347(11) . ?
C411 C416 1.431(11) . ?
C412 C413 1.393(11) . ?
C412 H412 0.9500 . ?
C413 C414 1.376(11) . ?
C413 H413 0.9500 . ?
C414 C415 1.370(12) . ?
C414 C417 1.539(12) . ?
C415 C416 1.339(11) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C418 1.538(16) . ?
C417 H41A 0.9900 . ?
C417 H41B 0.9900 . ?
C418 C419 1.541(17) . ?
C418 H41C 0.9900 . ?
C418 H41D 0.9900 . ?
C419 C420 1.541(17) . ?
C419 H41E 0.9900 . ?
C419 H41F 0.9900 . ?
C420 C421 1.54(2) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C421 C822 1.540(2) . ?
C421 C422 1.540(2) . ?
C423 C424 1.198(12) . ?
C424 C425 1.419(13) . ?
C425 C430 1.382(11) . ?
C425 C426 1.398(12) . ?
C426 C427 1.378(12) . ?
C426 H426 0.9500 . ?
C427 C428 1.354(12) . ?
C427 H427 0.9500 . ?
C428 C429 1.370(12) . ?
C428 C431 1.541(15) . ?
C429 C430 1.382(12) . ?
C429 H429 0.9500 . ?
C430 H430 0.9500 . ?
C431 C432 1.537(17) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.538(18) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.539(17) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 C435 1.54(2) . ?
C434 H43G 0.9900 . ?
C434 H43H 0.9900 . ?
C435 C436 1.54(2) . ?
C435 H43I 0.9900 . ?
C435 H43J 0.9900 . ?
C436 H43K 0.9800 . ?
C436 H43L 0.9800 . ?
C436 H43M 0.9800 . ?

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
C12 C11 C16 121.3(9) . . ?
C12 C11 C19 120.4(9) . . ?
C16 C11 C19 118.3(9) . . ?
C11 C12 C13 121.8(10) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.5(9) . . ?
C12 C13 C123 120.6(9) . . ?
C14 C13 C123 119.9(9) . . ?
C15 C14 C17 119.6(9) . . ?
C15 C14 C13 119.1(8) . . ?
C17 C14 C13 121.3(9) . . ?
C15 C15 C14 119.8(11) 2_657 . ?
C15 C15 C16 120.4(11) 2_657 . ?
C14 C15 C16 119.8(8) . . ?
C18 C16 C11 123.9(9) . . ?
C18 C16 C15 117.7(9) . . ?
C11 C16 C15 118.4(9) . . ?
C18 C17 C14 119.2(9) 2_657 . ?
C18 C17 H17 120.4 2_657 . ?
C14 C17 H17 120.4 . . ?
C17 C18 C16 123.2(9) 2_657 . ?
C17 C18 H18 118.4 2_657 . ?
C16 C18 H18 118.4 . . ?
C110 C19 C11 177.1(10) . . ?
C19 C110 C111 177.8(10) . . ?
C116 C111 C112 117.9(10) . . ?
C116 C111 C110 121.7(10) . . ?
C112 C111 C110 120.4(9) . . ?
C113 C112 C111 121.3(9) . . ?
C113 C112 H112 119.3 . . ?
C111 C112 H112 119.3 . . ?
C114 C113 C112 120.5(9) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 119.8(8) . . ?
C113 C114 C117 120.3(10) . . ?
C115 C114 C117 119.8(10) . . ?
C114 C115 C116 120.7(9) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 119.7(10) . . ?
C111 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C114 C117 C118 114.7(8) . . ?
C114 C117 H11A 108.6 . . ?
C118 C117 H11A 108.6 . . ?
C114 C117 H11B 108.6 . . ?
C118 C117 H11B 108.6 . . ?
H11A C117 H11B 107.6 . . ?
C119 C118 C117 112.7(12) . . ?
C119 C118 H11C 109.1 . . ?
C117 C118 H11C 109.1 . . ?
C119 C118 H11D 109.1 . . ?
C117 C118 H11D 109.1 . . ?
H11C C118 H11D 107.8 . . ?
C120 C119 C118 118.4(12) . . ?
C120 C119 H11E 107.7 . . ?
C118 C119 H11E 107.7 . . ?
C120 C119 H11F 107.7 . . ?
C118 C119 H11F 107.7 . . ?
H11E C119 H11F 107.1 . . ?
C119 C120 C121 115.5(13) . . ?
C119 C120 H12A 108.4 . . ?
C121 C120 H12A 108.4 . . ?
C119 C120 H12B 108.4 . . ?
C121 C120 H12B 108.4 . . ?
H12A C120 H12B 107.5 . . ?
C120 C121 C522 110.3(18) . . ?
C120 C121 C122 107.2(17) . . ?
C522 C121 C122 28.6(17) . . ?
C124 C123 C13 176.8(11) . . ?
C123 C124 C125 178.6(11) . . ?
C126 C125 C130 118.1(9) . . ?
C126 C125 C124 119.4(9) . . ?
C130 C125 C124 122.5(10) . . ?
C127 C126 C125 118.3(10) . . ?
C127 C126 H126 120.8 . . ?
C125 C126 H126 120.8 . . ?
C128 C127 C126 124.7(10) . . ?
C128 C127 H127 117.6 . . ?
C126 C127 H127 117.6 . . ?
C127 C128 C129 115.9(8) . . ?
C127 C128 C131 120.3(12) . . ?
C129 C128 C131 123.7(12) . . ?
C130 C129 C128 122.9(10) . . ?
C130 C129 H129 118.6 . . ?
C128 C129 H129 118.6 . . ?
C129 C130 C125 120.0(10) . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
C532 C131 C128 116.6(18) . . ?
C532 C131 C132 11(3) . . ?
C128 C131 C132 107.6(14) . . ?
C133 C132 C131 111.0(10) . . ?
C133 C532 C131 111.0(10) . . ?
C532 C133 C134 109.9(10) . . ?
C532 C133 C132 11(3) . . ?
C134 C133 C132 111.1(10) . . ?
C135 C134 C133 117.1(10) . . ?
C135 C134 H13A 108.0 . . ?
C133 C134 H13A 108.0 . . ?
C135 C134 H13B 108.0 . . ?
C133 C134 H13B 108.0 . . ?
H13A C134 H13B 107.3 . . ?
C134 C135 C136 116.3(11) . . ?
C134 C135 H13C 108.2 . . ?
C136 C135 H13C 108.2 . . ?
C134 C135 H13D 108.2 . . ?
C136 C135 H13D 108.2 . . ?
H13C C135 H13D 107.4 . . ?
C135 C136 H13E 109.5 . . ?
C135 C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C135 C136 H13G 109.5 . . ?
H13E C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
C22 C21 C26 120.0(10) . . ?
C22 C21 C29 120.5(10) . . ?
C26 C21 C29 119.5(9) . . ?
C21 C22 C23 121.7(9) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 C223 119.4(10) . . ?
C24 C23 C223 120.0(9) . . ?
C27 C24 C23 123.3(9) . . ?
C27 C24 C25 118.4(9) . . ?
C23 C24 C25 118.1(9) . . ?
C25 C25 C26 121.9(11) 2_866 . ?
C25 C25 C24 118.9(11) 2_866 . ?
C26 C25 C24 119.2(8) . . ?
C21 C26 C25 120.2(9) . . ?
C21 C26 C28 122.3(10) . . ?
C25 C26 C28 117.4(9) . . ?
C28 C27 C24 121.8(10) 2_866 . ?
C28 C27 H27 119.1 2_866 . ?
C24 C27 H27 119.1 . . ?
C27 C28 C26 121.2(10) 2_866 . ?
C27 C28 H28 119.4 2_866 . ?
C26 C28 H28 119.4 . . ?
C210 C29 C21 175.0(10) . . ?
C29 C210 C211 179.6(13) . . ?
C216 C211 C212 120.0(10) . . ?
C216 C211 C210 121.1(10) . . ?
C212 C211 C210 118.8(9) . . ?
C213 C212 C211 120.6(10) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C212 C213 C214 122.3(11) . . ?
C212 C213 H213 118.9 . . ?
C214 C213 H213 118.9 . . ?
C215 C214 C213 114.6(10) . . ?
C215 C214 C617 129.8(14) . . ?
C213 C214 C617 113.4(13) . . ?
C215 C214 C217 113.4(14) . . ?
C213 C214 C217 131.8(14) . . ?
C617 C214 C217 25.1(11) . . ?
C214 C215 C216 124.9(11) . . ?
C214 C215 H215 117.5 . . ?
C216 C215 H215 117.5 . . ?
C211 C216 C215 117.6(10) . . ?
C211 C216 H216 121.2 . . ?
C215 C216 H216 121.2 . . ?
C218 C217 C214 111.1(17) . . ?
C217 C218 C219 124.0(19) . . ?
C218 C219 C220 126(2) . . ?
C214 C617 C618 112.6(14) . . ?
C619 C618 C617 108.5(13) . . ?
C220 C619 C618 96.3(13) . . ?
C621 C220 C221 62.2(14) . . ?
C621 C220 C619 126.4(18) . . ?
C221 C220 C619 112.6(14) . . ?
C621 C220 C219 119.1(16) . . ?
C221 C220 C219 142(2) . . ?
C619 C220 C219 32.1(15) . . ?
C220 C221 C222 101.4(13) . . ?
C220 C621 C222 101.3(13) . . ?
C221 C222 C621 62.2(15) . . ?
C224 C223 C23 176.9(11) . . ?
C223 C224 C225 176.5(11) . . ?
C226 C225 C230 118.5(9) . . ?
C226 C225 C224 121.2(10) . . ?
C230 C225 C224 119.9(10) . . ?
C225 C226 C227 120.2(10) . . ?
C225 C226 H226 119.9 . . ?
C227 C226 H226 119.9 . . ?
C228 C227 C226 121.5(9) . . ?
C228 C227 H227 119.2 . . ?
C226 C227 H227 119.2 . . ?
C227 C228 C229 118.2(8) . . ?
C227 C228 C231 123.0(9) . . ?
C229 C228 C231 118.8(9) . . ?
C230 C229 C228 119.9(9) . . ?
C230 C229 H229 120.0 . . ?
C228 C229 H229 120.0 . . ?
C229 C230 C225 121.6(9) . . ?
C229 C230 H230 119.2 . . ?
C225 C230 H230 119.2 . . ?
C228 C231 C232 110.0(7) . . ?
C228 C231 H23A 109.7 . . ?
C232 C231 H23A 109.7 . . ?
C228 C231 H23B 109.7 . . ?
C232 C231 H23B 109.7 . . ?
H23A C231 H23B 108.2 . . ?
C231 C232 C233 110.8(7) . . ?
C231 C232 H23C 109.5 . . ?
C233 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
C233 C232 H23D 109.5 . . ?
H23C C232 H23D 108.1 . . ?
C232 C233 C234 112.8(8) . . ?
C232 C233 H23E 109.0 . . ?
C234 C233 H23E 109.0 . . ?
C232 C233 H23F 109.0 . . ?
C234 C233 H23F 109.0 . . ?
H23E C233 H23F 107.8 . . ?
C235 C234 C233 112.3(8) . . ?
C235 C234 H23G 109.1 . . ?
C233 C234 H23G 109.1 . . ?
C235 C234 H23H 109.1 . . ?
C233 C234 H23H 109.1 . . ?
H23G C234 H23H 107.9 . . ?
C234 C235 C236 111.7(8) . . ?
C234 C235 H23I 109.3 . . ?
C236 C235 H23I 109.3 . . ?
C234 C235 H23J 109.3 . . ?
C236 C235 H23J 109.3 . . ?
H23I C235 H23J 107.9 . . ?
C235 C236 H23K 109.5 . . ?
C235 C236 H23L 109.5 . . ?
H23K C236 H23L 109.5 . . ?
C235 C236 H23M 109.5 . . ?
H23K C236 H23M 109.5 . . ?
H23L C236 H23M 109.5 . . ?
C32 C31 C39 118.6(10) . . ?
C32 C31 C36 118.5(9) . . ?
C39 C31 C36 122.8(10) . . ?
C31 C32 C33 122.8(10) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C323 C33 C32 119.7(9) . . ?
C323 C33 C34 122.5(9) . . ?
C32 C33 C34 117.9(10) . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 C37 118.6(9) . . ?
C33 C34 C37 120.9(10) . . ?
C34 C35 C35 120.8(11) . 2_576 ?
C34 C35 C36 119.7(8) . . ?
C35 C35 C36 119.4(12) 2_576 . ?
C31 C36 C35 120.2(9) . . ?
C31 C36 C38 121.0(9) . 2_576 ?
C35 C36 C38 118.7(9) . 2_576 ?
C38 C37 C34 120.2(9) . . ?
C38 C37 H37 119.9 . . ?
C34 C37 H37 119.9 . . ?
C37 C38 C36 122.2(9) . 2_576 ?
C37 C38 H38 118.9 . . ?
C36 C38 H38 118.9 2_576 . ?
C310 C39 C31 176.3(10) . . ?
C39 C310 C311 177.9(11) . . ?
C316 C311 C312 117.4(9) . . ?
C316 C311 C310 123.2(9) . . ?
C312 C311 C310 119.2(10) . . ?
C311 C312 C313 119.9(9) . . ?
C311 C312 H312 120.1 . . ?
C313 C312 H312 120.1 . . ?
C314 C313 C312 121.9(9) . . ?
C314 C313 H313 119.1 . . ?
C312 C313 H313 119.1 . . ?
C313 C314 C315 119.1(7) . . ?
C313 C314 C317 120.9(10) . . ?
C315 C314 C317 120.0(9) . . ?
C316 C315 C314 118.9(9) . . ?
C316 C315 H315 120.6 . . ?
C314 C315 H315 120.6 . . ?
C311 C316 C315 122.8(9) . . ?
C311 C316 H316 118.6 . . ?
C315 C316 H316 118.6 . . ?
C314 C317 C318 111.6(6) . . ?
C314 C317 H31A 109.3 . . ?
C318 C317 H31A 109.3 . . ?
C314 C317 H31B 109.3 . . ?
C318 C317 H31B 109.3 . . ?
H31A C317 H31B 108.0 . . ?
C319 C318 C317 110.2(6) . . ?
C319 C318 H31C 109.6 . . ?
C317 C318 H31C 109.6 . . ?
C319 C318 H31D 109.6 . . ?
C317 C318 H31D 109.6 . . ?
H31C C318 H31D 108.1 . . ?
C318 C319 C320 112.1(7) . . ?
C318 C319 H31E 109.2 . . ?
C320 C319 H31E 109.2 . . ?
C318 C319 H31F 109.2 . . ?
C320 C319 H31F 109.2 . . ?
H31E C319 H31F 107.9 . . ?
C321 C320 C319 114.2(8) . . ?
C321 C320 H32A 108.7 . . ?
C319 C320 H32A 108.7 . . ?
C321 C320 H32B 108.7 . . ?
C319 C320 H32B 108.7 . . ?
H32A C320 H32B 107.6 . . ?
C320 C321 C322 113.6(8) . . ?
C320 C321 H32C 108.8 . . ?
C322 C321 H32C 108.8 . . ?
C320 C321 H32D 108.8 . . ?
C322 C321 H32D 108.8 . . ?
H32C C321 H32D 107.7 . . ?
C321 C322 H32E 109.5 . . ?
C321 C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C321 C322 H32G 109.5 . . ?
H32E C322 H32G 109.5 . . ?
H32F C322 H32G 109.5 . . ?
C324 C323 C33 174.5(12) . . ?
C323 C324 C325 177.0(12) . . ?
C330 C325 C326 118.0(10) . . ?
C330 C325 C324 121.0(10) . . ?
C326 C325 C324 121.1(9) . . ?
C327 C326 C325 121.1(11) . . ?
C327 C326 H326 119.5 . . ?
C325 C326 H326 119.5 . . ?
C326 C327 C328 121.7(11) . . ?
C326 C327 H327 119.1 . . ?
C328 C327 H327 119.1 . . ?
C327 C328 C329 118.3(9) . . ?
C327 C328 C331 125.0(11) . . ?
C329 C328 C331 116.4(12) . . ?
C330 C329 C328 118.4(10) . . ?
C330 C329 H329 120.8 . . ?
C328 C329 H329 120.8 . . ?
C325 C330 C329 122.6(11) . . ?
C325 C330 H330 118.7 . . ?
C329 C330 H330 118.7 . . ?
C732 C331 C328 119.2(14) . . ?
C732 C331 C332 39.4(12) . . ?
C328 C331 C332 100.3(11) . . ?
C333 C332 C331 113.2(12) . . ?
C334 C333 C332 109.2(13) . . ?
C331 C732 C733 106.4(13) . . ?
C732 C733 C334 117.0(17) . . ?
C335 C334 C735 71.9(18) . . ?
C335 C334 C333 119.6(17) . . ?
C735 C334 C333 119.2(16) . . ?
C335 C334 C733 107.3(18) . . ?
C735 C334 C733 151(2) . . ?
C333 C334 C733 34.6(15) . . ?
C334 C335 C336 99.7(18) . . ?
C334 C735 C736 119(2) . . ?
C42 C41 C46 122.8(8) . . ?
C42 C41 C49 119.7(8) . . ?
C46 C41 C49 117.4(9) . . ?
C41 C42 C43 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C423 119.4(9) . . ?
C42 C43 C44 118.3(9) . . ?
C423 C43 C44 122.2(9) . . ?
C45 C44 C43 121.4(8) . . ?
C45 C44 C47 119.4(8) . . ?
C43 C44 C47 119.2(9) . . ?
C44 C45 C46 120.4(8) . . ?
C44 C45 C45 119.0(10) . 2_765 ?
C46 C45 C45 120.4(11) . 2_765 ?
C48 C46 C41 125.3(8) 2_765 . ?
C48 C46 C45 118.1(9) 2_765 . ?
C41 C46 C45 116.5(9) . . ?
C48 C47 C44 119.9(9) . . ?
C48 C47 H47 120.0 . . ?
C44 C47 H47 120.0 . . ?
C47 C48 C46 123.0(9) . 2_765 ?
C47 C48 H48 118.5 . . ?
C46 C48 H48 118.5 2_765 . ?
C410 C49 C41 175.1(11) . . ?
C49 C410 C411 178.5(11) . . ?
C412 C411 C416 118.2(9) . . ?
C412 C411 C410 122.1(10) . . ?
C416 C411 C410 119.6(9) . . ?
C411 C412 C413 119.4(9) . . ?
C411 C412 H412 120.3 . . ?
C413 C412 H412 120.3 . . ?
C414 C413 C412 121.8(9) . . ?
C414 C413 H413 119.1 . . ?
C412 C413 H413 119.1 . . ?
C415 C414 C413 118.4(8) . . ?
C415 C414 C417 120.6(9) . . ?
C413 C414 C417 120.8(9) . . ?
C416 C415 C414 120.5(9) . . ?
C416 C415 H415 119.7 . . ?
C414 C415 H415 119.7 . . ?
C415 C416 C411 121.4(10) . . ?
C415 C416 H416 119.3 . . ?
C411 C416 H416 119.3 . . ?
C414 C417 C418 113.6(8) . . ?
C414 C417 H41A 108.8 . . ?
C418 C417 H41A 108.8 . . ?
C414 C417 H41B 108.8 . . ?
C418 C417 H41B 108.8 . . ?
H41A C417 H41B 107.7 . . ?
C419 C418 C417 111.9(9) . . ?
C419 C418 H41C 109.2 . . ?
C417 C418 H41C 109.2 . . ?
C419 C418 H41D 109.2 . . ?
C417 C418 H41D 109.2 . . ?
H41C C418 H41D 107.9 . . ?
C418 C419 C420 117.0(10) . . ?
C418 C419 H41E 108.0 . . ?
C420 C419 H41E 108.0 . . ?
C418 C419 H41F 108.0 . . ?
C420 C419 H41F 108.0 . . ?
H41E C419 H41F 107.3 . . ?
C419 C420 C421 113.6(12) . . ?
C419 C420 H42A 108.8 . . ?
C421 C420 H42A 108.8 . . ?
C419 C420 H42B 108.8 . . ?
C421 C420 H42B 108.8 . . ?
H42A C420 H42B 107.7 . . ?
C420 C421 C822 113.8(16) . . ?
C420 C421 C422 98(2) . . ?
C822 C421 C422 24(2) . . ?
C424 C423 C43 178.0(12) . . ?
C423 C424 C425 177.6(11) . . ?
C430 C425 C426 114.7(10) . . ?
C430 C425 C424 124.6(9) . . ?
C426 C425 C424 120.7(10) . . ?
C427 C426 C425 122.6(10) . . ?
C427 C426 H426 118.7 . . ?
C425 C426 H426 118.7 . . ?
C428 C427 C426 120.8(10) . . ?
C428 C427 H427 119.6 . . ?
C426 C427 H427 119.6 . . ?
C427 C428 C429 118.6(9) . . ?
C427 C428 C431 121.0(11) . . ?
C429 C428 C431 120.3(11) . . ?
C428 C429 C430 120.3(10) . . ?
C428 C429 H429 119.9 . . ?
C430 C429 H429 119.9 . . ?
C429 C430 C425 122.8(9) . . ?
C429 C430 H430 118.6 . . ?
C425 C430 H430 118.6 . . ?
C432 C431 C428 115.2(10) . . ?
C432 C431 H43A 108.5 . . ?
C428 C431 H43A 108.5 . . ?
C432 C431 H43B 108.5 . . ?
C428 C431 H43B 108.5 . . ?
H43A C431 H43B 107.5 . . ?
C433 C432 C431 112.7(11) . . ?
C433 C432 H43C 109.1 . . ?
C431 C432 H43C 109.1 . . ?
C433 C432 H43D 109.1 . . ?
C431 C432 H43D 109.1 . . ?
H43C C432 H43D 107.8 . . ?
C432 C433 C434 109.9(10) . . ?
C432 C433 H43E 109.7 . . ?
C434 C433 H43E 109.7 . . ?
C432 C433 H43F 109.7 . . ?
C434 C433 H43F 109.7 . . ?
H43E C433 H43F 108.2 . . ?
C435 C434 C433 113.9(10) . . ?
C435 C434 H43G 108.8 . . ?
C433 C434 H43G 108.8 . . ?
C435 C434 H43H 108.8 . . ?
C433 C434 H43H 108.8 . . ?
H43G C434 H43H 107.7 . . ?
C434 C435 C436 114.9(12) . . ?
C434 C435 H43I 108.5 . . ?
C436 C435 H43I 108.5 . . ?
C434 C435 H43J 108.5 . . ?
C436 C435 H43J 108.5 . . ?
H43I C435 H43J 107.5 . . ?
C435 C436 H43K 109.5 . . ?
C435 C436 H43L 109.5 . . ?
H43K C436 H43L 109.5 . . ?
C435 C436 H43M 109.5 . . ?
H43K C436 H43M 109.5 . . ?
H43L C436 H43M 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.054