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


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       tmueller@uci.edu
_publ_contact_author_name        'Thomas Mueller'
loop_
_publ_author_name
T.Mueller
J.Ziller
'William J. Evans'

data_tjm39
_database_code_depnum_ccdc_archive 'CCDC 814918'
#TrackingRef 'tjm39.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H56 Lu2 N2'
_chemical_formula_weight         890.79
_chemical_absolute_configuration ad

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   21.9504(13)
_cell_length_b                   8.4448(5)
_cell_length_c                   18.7468(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3475.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2679
_exptl_absorpt_correction_T_max  0.4831
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      143(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38335
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.57
_reflns_number_total             8209
_reflns_number_gt                7987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0266P)^2^+0.4434P] 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   0.313(6)
_refine_ls_number_reflns         8209
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0407
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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
Lu1 Lu 0.693896(5) 0.962712(12) 0.597208(7) 0.01625(3) Uani 1 1 d . . .
Lu2 Lu 0.557554(5) 0.778256(12) 0.444772(6) 0.01655(3) Uani 1 1 d . . .
N1 N 0.62834(13) 0.8026(3) 0.53521(15) 0.0211(6) Uani 1 1 d . . .
N2 N 0.62300(12) 0.9400(3) 0.50780(15) 0.0208(6) Uani 1 1 d . . .
C1 C 0.60065(14) 1.0120(4) 0.67353(17) 0.0204(6) Uani 1 1 d . . .
H1A H 0.5577 0.9898 0.6587 0.025 Uiso 1 1 calc R . .
C2 C 0.63709(14) 0.9098(4) 0.71516(16) 0.0202(6) Uani 1 1 d . . .
C3 C 0.68884(15) 0.9983(4) 0.73761(17) 0.0215(6) Uani 1 1 d . . .
C4 C 0.68379(14) 1.1532(4) 0.70968(16) 0.0206(6) Uani 1 1 d . . .
C5 C 0.62962(14) 1.1612(4) 0.66873(16) 0.0214(6) Uani 1 1 d . . .
C6 C 0.62369(17) 0.7417(4) 0.7368(2) 0.0284(8) Uani 1 1 d . . .
H6A H 0.6284 0.7310 0.7885 0.043 Uiso 1 1 calc R . .
H6B H 0.6521 0.6701 0.7126 0.043 Uiso 1 1 calc R . .
H6C H 0.5818 0.7147 0.7233 0.043 Uiso 1 1 calc R . .
C7 C 0.73329(16) 0.9393(4) 0.7930(2) 0.0285(7) Uani 1 1 d . . .
H7A H 0.7111 0.9099 0.8364 0.043 Uiso 1 1 calc R . .
H7B H 0.7627 1.0231 0.8041 0.043 Uiso 1 1 calc R . .
H7C H 0.7549 0.8466 0.7744 0.043 Uiso 1 1 calc R . .
C8 C 0.72213(16) 1.2957(4) 0.72896(19) 0.0261(7) Uani 1 1 d . . .
H8A H 0.6974 1.3713 0.7560 0.039 Uiso 1 1 calc R . .
H8B H 0.7370 1.3463 0.6853 0.039 Uiso 1 1 calc R . .
H8C H 0.7568 1.2618 0.7581 0.039 Uiso 1 1 calc R . .
C9 C 0.60701(16) 1.3090(4) 0.6319(2) 0.0281(7) Uani 1 1 d . . .
H9A H 0.6029 1.3945 0.6669 0.042 Uiso 1 1 calc R . .
H9B H 0.5673 1.2878 0.6100 0.042 Uiso 1 1 calc R . .
H9C H 0.6361 1.3405 0.5949 0.042 Uiso 1 1 calc R . .
C10 C 0.77584(14) 0.9951(4) 0.49818(18) 0.0188(6) Uani 1 1 d . . .
C11 C 0.78462(13) 0.8413(4) 0.52537(17) 0.0178(6) Uani 1 1 d . . .
C12 C 0.80479(12) 0.8549(3) 0.5972(2) 0.0200(5) Uani 1 1 d . . .
C13 C 0.81088(13) 1.0176(4) 0.61338(17) 0.0219(7) Uani 1 1 d . . .
C14 C 0.79116(13) 1.1049(4) 0.55242(17) 0.0196(6) Uani 1 1 d . . .
C15 C 0.76045(17) 1.0445(4) 0.42319(17) 0.0275(7) Uani 1 1 d . . .
H15A H 0.7899 1.1237 0.4068 0.041 Uiso 1 1 calc R . .
H15B H 0.7194 1.0900 0.4222 0.041 Uiso 1 1 calc R . .
H15C H 0.7620 0.9519 0.3917 0.041 Uiso 1 1 calc R . .
C16 C 0.78350(15) 0.6860(4) 0.48556(19) 0.0247(6) Uani 1 1 d . . .
H16A H 0.8232 0.6337 0.4902 0.037 Uiso 1 1 calc R . .
H16B H 0.7749 0.7057 0.4350 0.037 Uiso 1 1 calc R . .
H16C H 0.7517 0.6177 0.5056 0.037 Uiso 1 1 calc R . .
C17 C 0.82392(16) 0.7168(4) 0.6433(2) 0.0295(7) Uani 1 1 d . . .
H17A H 0.8605 0.6677 0.6232 0.044 Uiso 1 1 calc R . .
H17B H 0.7910 0.6386 0.6451 0.044 Uiso 1 1 calc R . .
H17C H 0.8327 0.7546 0.6917 0.044 Uiso 1 1 calc R . .
C18 C 0.84499(16) 1.0832(5) 0.6753(2) 0.0337(8) Uani 1 1 d . . .
H18A H 0.8887 1.0635 0.6689 0.050 Uiso 1 1 calc R . .
H18B H 0.8311 1.0318 0.7192 0.050 Uiso 1 1 calc R . .
H18C H 0.8377 1.1975 0.6785 0.050 Uiso 1 1 calc R . .
C19 C 0.79352(17) 1.2813(4) 0.5430(2) 0.0284(8) Uani 1 1 d . . .
H19A H 0.8173 1.3069 0.5003 0.043 Uiso 1 1 calc R . .
H19B H 0.8127 1.3295 0.5849 0.043 Uiso 1 1 calc R . .
H19C H 0.7520 1.3226 0.5377 0.043 Uiso 1 1 calc R . .
C20 C 0.65258(14) 0.7236(4) 0.37281(17) 0.0189(6) Uani 1 1 d . . .
H20A H 0.6951 0.7498 0.3881 0.023 Uiso 1 1 calc R . .
C21 C 0.62444(14) 0.5735(4) 0.38025(16) 0.0204(6) Uani 1 1 d . . .
C22 C 0.57046(15) 0.5756(4) 0.33811(17) 0.0245(7) Uani 1 1 d . . .
C23 C 0.56531(15) 0.7255(4) 0.30635(18) 0.0263(7) Uani 1 1 d . . .
C24 C 0.61589(15) 0.8184(4) 0.32742(17) 0.0241(7) Uani 1 1 d . . .
C25 C 0.64675(16) 0.4335(4) 0.4217(2) 0.0303(8) Uani 1 1 d . . .
H25A H 0.6713 0.3656 0.3905 0.045 Uiso 1 1 calc R . .
H25B H 0.6118 0.3734 0.4398 0.045 Uiso 1 1 calc R . .
H25C H 0.6717 0.4699 0.4618 0.045 Uiso 1 1 calc R . .
C26 C 0.53426(18) 0.4299(5) 0.3206(2) 0.0394(9) Uani 1 1 d . . .
H26A H 0.5609 0.3515 0.2979 0.059 Uiso 1 1 calc R . .
H26B H 0.5011 0.4577 0.2879 0.059 Uiso 1 1 calc R . .
H26C H 0.5172 0.3854 0.3645 0.059 Uiso 1 1 calc R . .
C27 C 0.5205(2) 0.7763(6) 0.2492(2) 0.0448(10) Uani 1 1 d . . .
H27A H 0.5414 0.7822 0.2031 0.067 Uiso 1 1 calc R . .
H27B H 0.5038 0.8804 0.2613 0.067 Uiso 1 1 calc R . .
H27C H 0.4873 0.6989 0.2463 0.067 Uiso 1 1 calc R . .
C28 C 0.62882(19) 0.9844(4) 0.3020(2) 0.0372(9) Uani 1 1 d . . .
H28A H 0.6528 0.9801 0.2579 0.056 Uiso 1 1 calc R . .
H28B H 0.6518 1.0416 0.3386 0.056 Uiso 1 1 calc R . .
H28C H 0.5903 1.0394 0.2928 0.056 Uiso 1 1 calc R . .
C29 C 0.47317(14) 0.7615(4) 0.54058(18) 0.0188(6) Uani 1 1 d . . .
C30 C 0.45604(14) 0.6512(4) 0.48693(17) 0.0215(6) Uani 1 1 d . . .
C31 C 0.43975(13) 0.7390(4) 0.42528(18) 0.0209(7) Uani 1 1 d . . .
C32 C 0.44934(12) 0.9016(3) 0.4396(2) 0.0210(6) Uani 1 1 d . . .
C33 C 0.46907(13) 0.9146(4) 0.51178(17) 0.0200(6) Uani 1 1 d . . .
C34 C 0.48737(17) 0.7154(4) 0.61584(18) 0.0297(7) Uani 1 1 d . . .
H34A H 0.4579 0.6362 0.6321 0.045 Uiso 1 1 calc R . .
H34B H 0.4850 0.8091 0.6466 0.045 Uiso 1 1 calc R . .
H34C H 0.5285 0.6708 0.6181 0.045 Uiso 1 1 calc R . .
C35 C 0.44823(17) 0.4773(4) 0.4974(2) 0.0308(8) Uani 1 1 d . . .
H35A H 0.4089 0.4567 0.5203 0.046 Uiso 1 1 calc R . .
H35B H 0.4811 0.4371 0.5279 0.046 Uiso 1 1 calc R . .
H35C H 0.4496 0.4237 0.4511 0.046 Uiso 1 1 calc R . .
C36 C 0.40562(16) 0.6743(5) 0.36215(19) 0.0330(8) Uani 1 1 d . . .
H36A H 0.3658 0.6351 0.3777 0.049 Uiso 1 1 calc R . .
H36B H 0.4289 0.5872 0.3409 0.049 Uiso 1 1 calc R . .
H36C H 0.4000 0.7583 0.3267 0.049 Uiso 1 1 calc R . .
C37 C 0.43399(17) 1.0372(4) 0.3912(2) 0.0314(8) Uani 1 1 d . . .
H37A H 0.3961 1.0871 0.4073 0.047 Uiso 1 1 calc R . .
H37B H 0.4288 0.9981 0.3424 0.047 Uiso 1 1 calc R . .
H37C H 0.4671 1.1152 0.3924 0.047 Uiso 1 1 calc R . .
C38 C 0.47555(16) 1.0711(4) 0.5497(2) 0.0293(7) Uani 1 1 d . . .
H38A H 0.4438 1.1440 0.5330 0.044 Uiso 1 1 calc R . .
H38B H 0.5158 1.1162 0.5394 0.044 Uiso 1 1 calc R . .
H38C H 0.4713 1.0549 0.6012 0.044 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
Lu1 0.01521(5) 0.01718(5) 0.01637(6) -0.00106(5) 0.00127(5) 0.00046(4)
Lu2 0.01434(5) 0.01859(5) 0.01671(6) -0.00046(5) 0.00163(6) 0.00028(4)
N1 0.0213(14) 0.0217(14) 0.0203(14) -0.0014(11) 0.0061(11) 0.0002(11)
N2 0.0180(13) 0.0228(14) 0.0216(14) -0.0027(10) 0.0066(11) 0.0016(10)
C1 0.0155(14) 0.0254(15) 0.0204(15) -0.0054(12) 0.0047(12) 0.0013(12)
C2 0.0214(15) 0.0234(15) 0.0158(14) -0.0006(12) 0.0048(12) -0.0008(13)
C3 0.0240(16) 0.0260(14) 0.0144(15) -0.0030(12) 0.0015(12) -0.0039(12)
C4 0.0208(14) 0.0246(15) 0.0165(14) -0.0072(11) 0.0039(11) -0.0027(12)
C5 0.0243(15) 0.0185(14) 0.0213(14) -0.0047(12) 0.0058(12) 0.0047(12)
C6 0.0307(19) 0.0234(15) 0.031(2) 0.0026(13) -0.0002(15) -0.0067(13)
C7 0.0276(17) 0.0338(17) 0.0242(17) 0.0029(15) -0.0033(15) -0.0043(13)
C8 0.0276(17) 0.0240(16) 0.0266(17) -0.0048(13) 0.0025(14) -0.0047(13)
C9 0.0292(17) 0.0216(16) 0.0335(18) 0.0008(13) 0.0028(14) 0.0061(13)
C10 0.0149(14) 0.0201(14) 0.0216(16) 0.0014(12) 0.0051(12) 0.0011(11)
C11 0.0115(13) 0.0186(14) 0.0232(15) -0.0029(12) 0.0033(11) 0.0008(11)
C12 0.0149(12) 0.0211(12) 0.0239(13) 0.0005(17) 0.0025(12) 0.0010(10)
C13 0.0129(14) 0.0307(16) 0.022(2) -0.0022(12) 0.0012(11) 0.0005(12)
C14 0.0162(14) 0.0162(14) 0.0263(16) 0.0017(12) 0.0025(12) -0.0006(11)
C15 0.0375(19) 0.0253(17) 0.0198(16) 0.0044(12) 0.0061(13) 0.0024(14)
C16 0.0231(15) 0.0187(15) 0.0323(17) -0.0033(13) -0.0013(14) 0.0013(12)
C17 0.0281(17) 0.0289(18) 0.0315(19) 0.0083(14) -0.0029(15) 0.0042(14)
C18 0.0247(17) 0.042(2) 0.0344(19) -0.0081(16) -0.0037(15) -0.0047(15)
C19 0.0309(18) 0.0180(16) 0.036(2) 0.0003(14) 0.0037(15) -0.0031(13)
C20 0.0154(14) 0.0223(15) 0.0192(14) -0.0002(11) 0.0064(12) 0.0031(11)
C21 0.0196(14) 0.0226(15) 0.0190(15) -0.0030(12) 0.0061(12) 0.0042(12)
C22 0.0213(15) 0.0315(17) 0.0207(15) -0.0094(13) 0.0045(12) -0.0020(13)
C23 0.0202(16) 0.045(2) 0.0143(16) -0.0019(13) -0.0006(12) 0.0061(13)
C24 0.0248(16) 0.0284(16) 0.0191(15) 0.0031(13) 0.0053(13) 0.0058(13)
C25 0.0298(17) 0.0212(15) 0.040(2) 0.0050(13) 0.0080(15) 0.0020(13)
C26 0.033(2) 0.042(2) 0.044(2) -0.0198(18) 0.0039(17) -0.0095(17)
C27 0.037(2) 0.074(3) 0.0231(19) 0.0050(19) -0.0065(17) 0.011(2)
C28 0.039(2) 0.0350(19) 0.038(2) 0.0170(17) 0.0089(18) 0.0050(16)
C29 0.0134(15) 0.0230(15) 0.0199(16) -0.0018(12) 0.0059(12) 0.0003(11)
C30 0.0160(14) 0.0220(16) 0.0266(16) -0.0018(13) 0.0048(12) -0.0031(12)
C31 0.0120(14) 0.0308(17) 0.0198(18) -0.0022(11) -0.0011(10) -0.0008(11)
C32 0.0150(12) 0.0240(14) 0.0240(15) 0.0000(15) 0.0020(13) 0.0008(10)
C33 0.0143(14) 0.0223(15) 0.0234(15) -0.0006(12) 0.0003(12) 0.0015(11)
C34 0.0287(17) 0.0372(19) 0.0232(17) 0.0044(13) -0.0013(13) -0.0039(14)
C35 0.0243(17) 0.0246(18) 0.043(2) 0.0019(15) 0.0043(16) -0.0019(13)
C36 0.0201(16) 0.046(2) 0.0327(19) -0.0118(16) -0.0004(14) -0.0017(15)
C37 0.0262(18) 0.032(2) 0.036(2) 0.0071(15) -0.0026(15) 0.0053(14)
C38 0.0285(17) 0.0214(16) 0.0381(19) -0.0065(14) -0.0071(14) 0.0063(13)

_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
Lu1 Cnt1 2.303 . ?
Lu1 Cnt2 2.310 . ?
Lu2 Cnt3 2.294 . ?
Lu2 Cnt4 2.302 . ?
Lu1 N1 2.291(3) . ?
Lu1 N2 2.295(3) . ?
Lu1 C1 2.532(3) . ?
Lu1 C5 2.568(3) . ?
Lu1 C2 2.578(3) . ?
Lu1 C14 2.590(3) . ?
Lu1 C12 2.599(3) . ?
Lu1 C10 2.599(3) . ?
Lu1 C11 2.613(3) . ?
Lu1 C13 2.627(3) . ?
Lu1 C3 2.651(3) . ?
Lu1 C4 2.661(3) . ?
Lu2 N2 2.308(3) . ?
Lu2 N1 2.309(3) . ?
Lu2 C20 2.527(3) . ?
Lu2 C24 2.568(3) . ?
Lu2 C21 2.570(3) . ?
Lu2 C33 2.584(3) . ?
Lu2 C29 2.584(3) . ?
Lu2 C32 2.595(3) . ?
Lu2 C30 2.597(3) . ?
Lu2 C31 2.632(3) . ?
Lu2 C23 2.638(3) . ?
Lu2 C22 2.647(3) . ?
N1 N2 1.275(3) . ?
C1 C2 1.412(5) . ?
C1 C5 1.414(4) . ?
C2 C3 1.424(4) . ?
C2 C6 1.505(4) . ?
C3 C4 1.413(5) . ?
C3 C7 1.509(5) . ?
C4 C5 1.417(4) . ?
C4 C8 1.512(4) . ?
C5 C9 1.510(4) . ?
C10 C11 1.408(4) . ?
C10 C14 1.417(5) . ?
C10 C15 1.505(4) . ?
C11 C12 1.421(5) . ?
C11 C16 1.510(4) . ?
C12 C13 1.414(4) . ?
C12 C17 1.512(4) . ?
C13 C14 1.427(4) . ?
C13 C18 1.488(5) . ?
C14 C19 1.500(4) . ?
C20 C21 1.417(4) . ?
C20 C24 1.419(4) . ?
C21 C22 1.424(5) . ?
C21 C25 1.497(4) . ?
C22 C23 1.404(5) . ?
C22 C26 1.501(5) . ?
C23 C24 1.415(5) . ?
C23 C27 1.516(5) . ?
C24 C28 1.508(5) . ?
C29 C33 1.404(4) . ?
C29 C30 1.422(4) . ?
C29 C34 1.496(5) . ?
C30 C31 1.419(5) . ?
C30 C35 1.491(5) . ?
C31 C32 1.414(4) . ?
C31 C36 1.504(5) . ?
C32 C33 1.425(5) . ?
C32 C37 1.499(5) . ?
C33 C38 1.507(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
Cnt1 Lu1 N1 109.6 . . ?
Cnt1 Lu1 N2 110.2 . . ?
Cnt2 Lu1 N1 115.5 . . ?
Cnt2 Lu1 N2 113.9 . . ?
Cnt1 Lu1 Cnt2 133.4 . . ?
Cnt3 Lu2 N1 108.6 . . ?
Cnt3 Lu2 N2 109.7 . . ?
Cnt4 Lu2 N1 114.9 . . ?
Cnt4 Lu2 N2 114.2 . . ?
Cnt3 Lu2 Cnt4 134.4 . . ?
N1 Lu1 N2 32.27(8) . . ?
N1 Lu1 C1 82.87(10) . . ?
N2 Lu1 C1 83.01(10) . . ?
N1 Lu1 C5 107.75(10) . . ?
N2 Lu1 C5 93.63(10) . . ?
C1 Lu1 C5 32.18(10) . . ?
N1 Lu1 C2 91.66(10) . . ?
N2 Lu1 C2 106.50(10) . . ?
C1 Lu1 C2 32.07(10) . . ?
C5 Lu1 C2 53.10(10) . . ?
N1 Lu1 C14 128.83(10) . . ?
N2 Lu1 C14 111.16(10) . . ?
C1 Lu1 C14 140.68(10) . . ?
C5 Lu1 C14 108.64(10) . . ?
C2 Lu1 C14 139.24(10) . . ?
N1 Lu1 C12 112.41(10) . . ?
N2 Lu1 C12 127.27(11) . . ?
C1 Lu1 C12 144.58(12) . . ?
C5 Lu1 C12 138.01(11) . . ?
C2 Lu1 C12 113.11(11) . . ?
C14 Lu1 C12 52.43(9) . . ?
N1 Lu1 C10 97.72(11) . . ?
N2 Lu1 C10 87.50(11) . . ?
C1 Lu1 C10 161.05(10) . . ?
C5 Lu1 C10 133.19(10) . . ?
C2 Lu1 C10 164.94(10) . . ?
C14 Lu1 C10 31.70(10) . . ?
C12 Lu1 C10 52.30(11) . . ?
N1 Lu1 C11 89.18(9) . . ?
N2 Lu1 C11 96.18(10) . . ?
C1 Lu1 C11 166.34(10) . . ?
C5 Lu1 C11 160.65(10) . . ?
C2 Lu1 C11 137.95(10) . . ?
C14 Lu1 C11 52.16(9) . . ?
C12 Lu1 C11 31.65(11) . . ?
C10 Lu1 C11 31.34(9) . . ?
N1 Lu1 C13 140.95(10) . . ?
N2 Lu1 C13 139.62(10) . . ?
C1 Lu1 C13 134.11(10) . . ?
C5 Lu1 C13 111.19(10) . . ?
C2 Lu1 C13 113.86(10) . . ?
C14 Lu1 C13 31.75(10) . . ?
C12 Lu1 C13 31.39(9) . . ?
C10 Lu1 C13 52.22(10) . . ?
C11 Lu1 C13 51.97(10) . . ?
N1 Lu1 C3 122.97(10) . . ?
N2 Lu1 C3 134.91(10) . . ?
C1 Lu1 C3 52.16(10) . . ?
C5 Lu1 C3 52.03(10) . . ?
C2 Lu1 C3 31.56(10) . . ?
C14 Lu1 C3 107.68(10) . . ?
C12 Lu1 C3 94.55(12) . . ?
C10 Lu1 C3 136.55(10) . . ?
C11 Lu1 C3 126.01(10) . . ?
C13 Lu1 C3 84.63(10) . . ?
N1 Lu1 C4 134.93(9) . . ?
N2 Lu1 C4 124.93(10) . . ?
C1 Lu1 C4 52.08(10) . . ?
C5 Lu1 C4 31.38(10) . . ?
C2 Lu1 C4 52.03(10) . . ?
C14 Lu1 C4 92.60(10) . . ?
C12 Lu1 C4 106.86(11) . . ?
C10 Lu1 C4 124.06(10) . . ?
C11 Lu1 C4 135.14(9) . . ?
C13 Lu1 C4 83.30(10) . . ?
C3 Lu1 C4 30.84(10) . . ?
N2 Lu2 N1 32.06(8) . . ?
N2 Lu2 C20 82.39(10) . . ?
N1 Lu2 C20 81.53(11) . . ?
N2 Lu2 C24 92.87(11) . . ?
N1 Lu2 C24 106.37(11) . . ?
C20 Lu2 C24 32.34(10) . . ?
N2 Lu2 C21 106.47(10) . . ?
N1 Lu2 C21 91.20(10) . . ?
C20 Lu2 C21 32.26(10) . . ?
C24 Lu2 C21 53.19(10) . . ?
N2 Lu2 C33 87.43(10) . . ?
N1 Lu2 C33 96.27(9) . . ?
C20 Lu2 C33 164.06(10) . . ?
C24 Lu2 C33 137.09(10) . . ?
C21 Lu2 C33 163.31(10) . . ?
N2 Lu2 C29 97.04(10) . . ?
N1 Lu2 C29 88.67(11) . . ?
C20 Lu2 C29 162.35(10) . . ?
C24 Lu2 C29 163.77(11) . . ?
C21 Lu2 C29 134.41(10) . . ?
C33 Lu2 C29 31.53(10) . . ?
N2 Lu2 C32 110.57(10) . . ?
N1 Lu2 C32 127.42(11) . . ?
C20 Lu2 C32 143.99(11) . . ?
C24 Lu2 C32 111.79(11) . . ?
C21 Lu2 C32 140.80(11) . . ?
C33 Lu2 C32 31.94(11) . . ?
C29 Lu2 C32 52.55(11) . . ?
N2 Lu2 C30 128.54(10) . . ?
N1 Lu2 C30 113.00(10) . . ?
C20 Lu2 C30 142.70(10) . . ?
C24 Lu2 C30 138.01(11) . . ?
C21 Lu2 C30 110.81(10) . . ?
C33 Lu2 C30 52.50(10) . . ?
C29 Lu2 C30 31.86(10) . . ?
C32 Lu2 C30 52.55(10) . . ?
N2 Lu2 C31 139.20(10) . . ?
N1 Lu2 C31 140.73(10) . . ?
C20 Lu2 C31 135.55(10) . . ?
C24 Lu2 C31 112.80(11) . . ?
C21 Lu2 C31 114.27(10) . . ?
C33 Lu2 C31 52.06(10) . . ?
C29 Lu2 C31 52.09(10) . . ?
C32 Lu2 C31 31.39(9) . . ?
C30 Lu2 C31 31.49(10) . . ?
N2 Lu2 C23 124.28(10) . . ?
N1 Lu2 C23 133.93(10) . . ?
C20 Lu2 C23 52.46(10) . . ?
C24 Lu2 C23 31.51(11) . . ?
C21 Lu2 C23 52.18(10) . . ?
C33 Lu2 C23 127.00(10) . . ?
C29 Lu2 C23 136.12(11) . . ?
C32 Lu2 C23 95.16(11) . . ?
C30 Lu2 C23 106.56(10) . . ?
C31 Lu2 C23 84.58(10) . . ?
N2 Lu2 C22 134.65(10) . . ?
N1 Lu2 C22 122.69(10) . . ?
C20 Lu2 C22 52.42(10) . . ?
C24 Lu2 C22 52.04(11) . . ?
C21 Lu2 C22 31.64(10) . . ?
C33 Lu2 C22 137.38(10) . . ?
C29 Lu2 C22 124.51(10) . . ?
C32 Lu2 C22 109.21(11) . . ?
C30 Lu2 C22 93.13(10) . . ?
C31 Lu2 C22 85.35(10) . . ?
C23 Lu2 C22 30.80(11) . . ?
N2 N1 Lu1 74.03(16) . . ?
N2 N1 Lu2 73.92(16) . . ?
Lu1 N1 Lu2 147.95(13) . . ?
N1 N2 Lu1 73.70(16) . . ?
N1 N2 Lu2 74.03(16) . . ?
Lu1 N2 Lu2 147.72(13) . . ?
C2 C1 C5 109.0(3) . . ?
C2 C1 Lu1 75.75(17) . . ?
C5 C1 Lu1 75.33(17) . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 C6 127.9(3) . . ?
C3 C2 C6 124.9(3) . . ?
C1 C2 Lu1 72.18(17) . . ?
C3 C2 Lu1 77.08(18) . . ?
C6 C2 Lu1 119.3(2) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 C7 127.7(3) . . ?
C2 C3 C7 123.1(3) . . ?
C4 C3 Lu1 74.95(18) . . ?
C2 C3 Lu1 71.36(17) . . ?
C7 C3 Lu1 128.2(2) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C8 127.2(3) . . ?
C5 C4 C8 124.0(3) . . ?
C3 C4 Lu1 74.20(18) . . ?
C5 C4 Lu1 70.70(16) . . ?
C8 C4 Lu1 128.6(2) . . ?
C1 C5 C4 107.5(3) . . ?
C1 C5 C9 128.1(3) . . ?
C4 C5 C9 124.2(3) . . ?
C1 C5 Lu1 72.48(16) . . ?
C4 C5 Lu1 77.92(17) . . ?
C9 C5 Lu1 118.8(2) . . ?
C11 C10 C14 108.2(3) . . ?
C11 C10 C15 128.7(3) . . ?
C14 C10 C15 122.8(3) . . ?
C11 C10 Lu1 74.88(17) . . ?
C14 C10 Lu1 73.77(18) . . ?
C15 C10 Lu1 122.8(2) . . ?
C10 C11 C12 108.1(3) . . ?
C10 C11 C16 128.3(3) . . ?
C12 C11 C16 122.9(3) . . ?
C10 C11 Lu1 73.78(17) . . ?
C12 C11 Lu1 73.62(16) . . ?
C16 C11 Lu1 125.7(2) . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 C17 126.9(3) . . ?
C11 C12 C17 124.5(3) . . ?
C13 C12 Lu1 75.40(16) . . ?
C11 C12 Lu1 74.73(16) . . ?
C17 C12 Lu1 122.0(2) . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 C18 125.2(3) . . ?
C14 C13 C18 125.8(3) . . ?
C12 C13 Lu1 73.21(16) . . ?
C14 C13 Lu1 72.68(17) . . ?
C18 C13 Lu1 130.4(2) . . ?
C10 C14 C13 108.0(3) . . ?
C10 C14 C19 125.0(3) . . ?
C13 C14 C19 126.6(3) . . ?
C10 C14 Lu1 74.53(17) . . ?
C13 C14 Lu1 75.57(17) . . ?
C19 C14 Lu1 121.8(2) . . ?
C21 C20 C24 108.4(3) . . ?
C21 C20 Lu2 75.57(17) . . ?
C24 C20 Lu2 75.43(17) . . ?
C20 C21 C22 107.3(3) . . ?
C20 C21 C25 128.0(3) . . ?
C22 C21 C25 124.7(3) . . ?
C20 C21 Lu2 72.17(17) . . ?
C22 C21 Lu2 77.15(18) . . ?
C25 C21 Lu2 118.3(2) . . ?
C23 C22 C21 108.3(3) . . ?
C23 C22 C26 127.2(3) . . ?
C21 C22 C26 123.5(3) . . ?
C23 C22 Lu2 74.26(19) . . ?
C21 C22 Lu2 71.21(17) . . ?
C26 C22 Lu2 129.7(2) . . ?
C22 C23 C24 108.6(3) . . ?
C22 C23 C27 127.3(3) . . ?
C24 C23 C27 123.3(3) . . ?
C22 C23 Lu2 74.94(18) . . ?
C24 C23 Lu2 71.50(18) . . ?
C27 C23 Lu2 127.3(2) . . ?
C23 C24 C20 107.4(3) . . ?
C23 C24 C28 125.1(3) . . ?
C20 C24 C28 127.4(3) . . ?
C23 C24 Lu2 76.98(19) . . ?
C20 C24 Lu2 72.23(17) . . ?
C28 C24 Lu2 119.2(2) . . ?
C33 C29 C30 108.3(3) . . ?
C33 C29 C34 128.0(3) . . ?
C30 C29 C34 123.5(3) . . ?
C33 C29 Lu2 74.24(18) . . ?
C30 C29 Lu2 74.55(17) . . ?
C34 C29 Lu2 121.3(2) . . ?
C31 C30 C29 107.4(3) . . ?
C31 C30 C35 126.4(3) . . ?
C29 C30 C35 125.6(3) . . ?
C31 C30 Lu2 75.65(17) . . ?
C29 C30 Lu2 73.58(17) . . ?
C35 C30 Lu2 123.1(2) . . ?
C32 C31 C30 108.4(3) . . ?
C32 C31 C36 125.2(3) . . ?
C30 C31 C36 125.2(3) . . ?
C32 C31 Lu2 72.86(16) . . ?
C30 C31 Lu2 72.86(17) . . ?
C36 C31 Lu2 130.1(2) . . ?
C31 C32 C33 107.5(3) . . ?
C31 C32 C37 126.4(3) . . ?
C33 C32 C37 125.7(3) . . ?
C31 C32 Lu2 75.75(16) . . ?
C33 C32 Lu2 73.59(16) . . ?
C37 C32 Lu2 122.3(2) . . ?
C29 C33 C32 108.3(3) . . ?
C29 C33 C38 128.3(3) . . ?
C32 C33 C38 123.0(3) . . ?
C29 C33 Lu2 74.24(18) . . ?
C32 C33 Lu2 74.47(17) . . ?
C38 C33 Lu2 123.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.085

# Attachment 'tjm43.cif'

data_tjm43
_database_code_depnum_ccdc_archive 'CCDC 814919'
#TrackingRef 'tjm43.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 N2 Y2'
_chemical_formula_weight         746.72

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'
Y Y -2.7962 3.5667 '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                   10.6716(11)
_cell_length_b                   10.9978(11)
_cell_length_c                   16.7386(17)
_cell_angle_alpha                77.9317(13)
_cell_angle_beta                 77.8776(13)
_cell_angle_gamma                83.5536(13)
_cell_volume                     1873.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6454
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.72

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    3.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4295
_exptl_absorpt_correction_T_max  0.5837
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8205
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.10
_reflns_number_total             8205
_reflns_number_gt                6529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0669P)^2^+0.9327P] 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         8205
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Y1 Y 1.07761(4) -0.56297(4) 0.25562(3) 0.02217(11) Uani 1 1 d . . .
Y2 Y 1.37962(3) -0.86651(3) 0.24888(2) 0.01572(10) Uani 1 1 d . . .
N1 N 1.2214(6) -0.7157(5) 0.2247(4) 0.0558(14) Uani 1 1 d . . .
N2 N 1.2390(6) -0.7059(5) 0.2800(4) 0.0572(14) Uani 1 1 d . . .
C1 C 0.9280(5) -0.6539(5) 0.1803(4) 0.0381(13) Uani 1 1 d . . .
C2 C 0.8574(5) -0.5417(5) 0.2004(3) 0.0353(11) Uani 1 1 d . . .
C3 C 0.8193(4) -0.5616(4) 0.2873(3) 0.0311(10) Uani 1 1 d . . .
C4 C 0.8646(4) -0.6835(4) 0.3220(3) 0.0314(11) Uani 1 1 d . . .
C5 C 0.9297(4) -0.7408(4) 0.2552(4) 0.0338(12) Uani 1 1 d . . .
C6 C 0.9833(6) -0.6755(7) 0.0942(4) 0.0592(18) Uani 1 1 d . . .
H6A H 1.0772 -0.6758 0.0843 0.089 Uiso 1 1 calc R . .
H6B H 0.9499 -0.6089 0.0536 0.089 Uiso 1 1 calc R . .
H6C H 0.9591 -0.7561 0.0882 0.089 Uiso 1 1 calc R . .
C7 C 0.8160(6) -0.4321(6) 0.1386(4) 0.0522(16) Uani 1 1 d . . .
H7A H 0.7592 -0.4590 0.1077 0.078 Uiso 1 1 calc R . .
H7B H 0.8919 -0.3985 0.0998 0.078 Uiso 1 1 calc R . .
H7C H 0.7700 -0.3673 0.1683 0.078 Uiso 1 1 calc R . .
C8 C 0.7253(5) -0.4794(5) 0.3366(4) 0.0399(13) Uani 1 1 d . . .
H8A H 0.7354 -0.3919 0.3101 0.060 Uiso 1 1 calc R . .
H8B H 0.7416 -0.4931 0.3934 0.060 Uiso 1 1 calc R . .
H8C H 0.6375 -0.4998 0.3385 0.060 Uiso 1 1 calc R . .
C9 C 0.8369(5) -0.7421(5) 0.4131(4) 0.0456(14) Uani 1 1 d . . .
H9A H 0.8693 -0.8299 0.4204 0.068 Uiso 1 1 calc R . .
H9B H 0.7440 -0.7364 0.4342 0.068 Uiso 1 1 calc R . .
H9C H 0.8795 -0.6981 0.4440 0.068 Uiso 1 1 calc R . .
C10 C 0.9847(5) -0.8750(5) 0.2627(4) 0.0478(15) Uani 1 1 d . . .
H10A H 0.9144 -0.9306 0.2770 0.072 Uiso 1 1 calc R . .
H10B H 1.0363 -0.8943 0.3063 0.072 Uiso 1 1 calc R . .
H10C H 1.0390 -0.8870 0.2095 0.072 Uiso 1 1 calc R . .
C11 C 1.2642(4) -0.4130(4) 0.2395(3) 0.0264(10) Uani 1 1 d . . .
C12 C 1.1826(5) -0.3485(4) 0.1868(3) 0.0328(11) Uani 1 1 d . . .
C13 C 1.0640(5) -0.3157(4) 0.2387(4) 0.0376(12) Uani 1 1 d . . .
C14 C 1.0731(5) -0.3647(5) 0.3213(4) 0.0367(12) Uani 1 1 d . . .
C15 C 1.1981(5) -0.4248(5) 0.3228(3) 0.0299(10) Uani 1 1 d . . .
C16 C 1.4020(5) -0.4584(5) 0.2137(3) 0.0359(12) Uani 1 1 d . . .
H16A H 1.4578 -0.4098 0.2325 0.054 Uiso 1 1 calc R . .
H16B H 1.4237 -0.4483 0.1529 0.054 Uiso 1 1 calc R . .
H16C H 1.4144 -0.5466 0.2388 0.054 Uiso 1 1 calc R . .
C17 C 1.2169(7) -0.3116(6) 0.0935(4) 0.0516(17) Uani 1 1 d . . .
H17A H 1.2409 -0.2252 0.0783 0.077 Uiso 1 1 calc R . .
H17B H 1.1427 -0.3190 0.0693 0.077 Uiso 1 1 calc R . .
H17C H 1.2893 -0.3666 0.0721 0.077 Uiso 1 1 calc R . .
C18 C 0.9599(6) -0.2234(5) 0.2076(6) 0.066(2) Uani 1 1 d . . .
H18A H 0.8762 -0.2438 0.2424 0.099 Uiso 1 1 calc R . .
H18B H 0.9591 -0.2279 0.1498 0.099 Uiso 1 1 calc R . .
H18C H 0.9773 -0.1389 0.2103 0.099 Uiso 1 1 calc R . .
C19 C 0.9756(6) -0.3455(7) 0.3983(5) 0.068(2) Uani 1 1 d . . .
H19A H 0.8916 -0.3186 0.3831 0.101 Uiso 1 1 calc R . .
H19B H 1.0027 -0.2816 0.4227 0.101 Uiso 1 1 calc R . .
H19C H 0.9693 -0.4240 0.4389 0.101 Uiso 1 1 calc R . .
C20 C 1.2535(6) -0.4836(5) 0.3980(3) 0.0439(14) Uani 1 1 d . . .
H20A H 1.3260 -0.5426 0.3826 0.066 Uiso 1 1 calc R . .
H20B H 1.1875 -0.5279 0.4404 0.066 Uiso 1 1 calc R . .
H20C H 1.2833 -0.4188 0.4203 0.066 Uiso 1 1 calc R . .
C21 C 1.4132(5) -0.8971(4) 0.4051(3) 0.0249(9) Uani 1 1 d . . .
C22 C 1.2884(4) -0.9367(4) 0.4103(3) 0.0263(10) Uani 1 1 d . . .
C23 C 1.3040(4) -1.0459(4) 0.3763(3) 0.0253(9) Uani 1 1 d . . .
C24 C 1.4380(4) -1.0769(4) 0.3531(3) 0.0230(9) Uani 1 1 d . . .
C25 C 1.5049(4) -0.9849(4) 0.3705(3) 0.0219(9) Uani 1 1 d . . .
C26 C 1.4462(6) -0.7918(5) 0.4396(3) 0.0380(12) Uani 1 1 d . . .
H26A H 1.4964 -0.8251 0.4831 0.057 Uiso 1 1 calc R . .
H26B H 1.3669 -0.7472 0.4633 0.057 Uiso 1 1 calc R . .
H26C H 1.4967 -0.7343 0.3948 0.057 Uiso 1 1 calc R . .
C27 C 1.1640(5) -0.8775(5) 0.4507(3) 0.0368(12) Uani 1 1 d . . .
H27A H 1.0920 -0.9101 0.4358 0.055 Uiso 1 1 calc R . .
H27B H 1.1620 -0.7869 0.4313 0.055 Uiso 1 1 calc R . .
H27C H 1.1567 -0.8967 0.5113 0.055 Uiso 1 1 calc R . .
C28 C 1.1999(5) -1.1224(5) 0.3699(3) 0.0371(12) Uani 1 1 d . . .
H28A H 1.2078 -1.1307 0.3118 0.056 Uiso 1 1 calc R . .
H28B H 1.1158 -1.0812 0.3888 0.056 Uiso 1 1 calc R . .
H28C H 1.2083 -1.2052 0.4047 0.056 Uiso 1 1 calc R . .
C29 C 1.4957(5) -1.2010(4) 0.3315(3) 0.0355(12) Uani 1 1 d . . .
H29A H 1.5069 -1.2600 0.3826 0.053 Uiso 1 1 calc R . .
H29B H 1.5793 -1.1895 0.2942 0.053 Uiso 1 1 calc R . .
H29C H 1.4381 -1.2336 0.3038 0.053 Uiso 1 1 calc R . .
C30 C 1.6478(5) -0.9852(5) 0.3663(3) 0.0332(11) Uani 1 1 d . . .
H30A H 1.6790 -0.9066 0.3324 0.050 Uiso 1 1 calc R . .
H30B H 1.6922 -1.0550 0.3411 0.050 Uiso 1 1 calc R . .
H30C H 1.6648 -0.9943 0.4226 0.050 Uiso 1 1 calc R . .
C31 C 1.5566(5) -0.7954(4) 0.1168(3) 0.0275(10) Uani 1 1 d . . .
C32 C 1.4412(5) -0.7764(4) 0.0865(3) 0.0274(10) Uani 1 1 d . . .
C33 C 1.3941(5) -0.8943(5) 0.0928(3) 0.0275(10) Uani 1 1 d . . .
C34 C 1.4855(5) -0.9883(4) 0.1241(3) 0.0264(10) Uani 1 1 d . . .
C35 C 1.5862(4) -0.9264(4) 0.1380(3) 0.0269(10) Uani 1 1 d . . .
C36 C 1.6407(5) -0.6966(5) 0.1209(4) 0.0407(13) Uani 1 1 d . . .
H36A H 1.5994 -0.6139 0.1033 0.061 Uiso 1 1 calc R . .
H36B H 1.7241 -0.7063 0.0840 0.061 Uiso 1 1 calc R . .
H36C H 1.6534 -0.7052 0.1782 0.061 Uiso 1 1 calc R . .
C37 C 1.3810(6) -0.6519(5) 0.0479(3) 0.0420(13) Uani 1 1 d . . .
H37A H 1.4204 -0.5840 0.0610 0.063 Uiso 1 1 calc R . .
H37B H 1.2885 -0.6467 0.0703 0.063 Uiso 1 1 calc R . .
H37C H 1.3955 -0.6448 -0.0127 0.063 Uiso 1 1 calc R . .
C38 C 1.2797(5) -0.9208(6) 0.0630(3) 0.0418(13) Uani 1 1 d . . .
H38A H 1.2338 -0.8421 0.0423 0.063 Uiso 1 1 calc R . .
H38B H 1.2225 -0.9698 0.1090 0.063 Uiso 1 1 calc R . .
H38C H 1.3076 -0.9680 0.0179 0.063 Uiso 1 1 calc R . .
C39 C 1.4807(5) -1.1246(5) 0.1274(3) 0.0337(11) Uani 1 1 d . . .
H39A H 1.4763 -1.1385 0.0721 0.051 Uiso 1 1 calc R . .
H39B H 1.4046 -1.1550 0.1674 0.051 Uiso 1 1 calc R . .
H39C H 1.5581 -1.1695 0.1447 0.051 Uiso 1 1 calc R . .
C40 C 1.7136(5) -0.9832(5) 0.1565(3) 0.0335(11) Uani 1 1 d . . .
H40A H 1.7029 -1.0664 0.1912 0.050 Uiso 1 1 calc R . .
H40B H 1.7478 -0.9306 0.1862 0.050 Uiso 1 1 calc R . .
H40C H 1.7734 -0.9900 0.1043 0.050 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
Y1 0.0237(2) 0.0239(2) 0.0208(2) -0.00394(18) -0.00546(18) -0.00825(15)
Y2 0.01698(19) 0.01731(19) 0.01363(18) -0.00330(16) -0.00323(16) -0.00324(12)
N1 0.046(3) 0.054(3) 0.049(3) -0.004(3) 0.013(3) 0.019(3)
N2 0.062(4) 0.047(3) 0.051(3) 0.003(3) -0.004(3) 0.012(3)
C1 0.028(2) 0.052(3) 0.049(3) -0.026(3) -0.021(2) -0.005(2)
C2 0.028(2) 0.041(3) 0.045(3) -0.009(2) -0.020(2) -0.005(2)
C3 0.020(2) 0.028(2) 0.049(3) -0.010(2) -0.013(2) -0.0021(18)
C4 0.018(2) 0.031(2) 0.045(3) -0.005(2) -0.006(2) -0.0080(19)
C5 0.021(2) 0.029(2) 0.056(3) -0.010(2) -0.016(2) -0.005(2)
C6 0.045(3) 0.089(5) 0.062(4) -0.048(4) -0.020(3) 0.002(3)
C7 0.052(4) 0.055(4) 0.060(4) -0.011(3) -0.037(3) 0.004(3)
C8 0.021(2) 0.041(3) 0.061(4) -0.017(3) -0.008(2) 0.000(2)
C9 0.027(3) 0.042(3) 0.065(4) 0.004(3) -0.013(3) -0.011(2)
C10 0.036(3) 0.031(3) 0.086(5) -0.023(3) -0.023(3) -0.001(2)
C11 0.027(2) 0.020(2) 0.035(3) -0.0080(18) -0.0065(19) -0.0065(18)
C12 0.039(3) 0.026(2) 0.035(3) 0.003(2) -0.012(2) -0.014(2)
C13 0.028(3) 0.020(2) 0.069(4) -0.010(2) -0.019(3) -0.0002(19)
C14 0.030(3) 0.039(3) 0.049(3) -0.030(2) 0.000(2) -0.008(2)
C15 0.029(2) 0.032(2) 0.034(2) -0.014(2) -0.008(2) -0.0079(19)
C16 0.028(2) 0.035(3) 0.051(3) -0.023(2) -0.003(2) -0.007(2)
C17 0.069(4) 0.048(3) 0.038(3) 0.012(3) -0.017(3) -0.032(3)
C18 0.051(4) 0.024(3) 0.132(7) -0.014(3) -0.040(4) 0.004(2)
C19 0.040(3) 0.095(5) 0.082(5) -0.071(5) 0.013(3) -0.013(3)
C20 0.053(3) 0.053(3) 0.032(3) -0.009(2) -0.015(3) -0.016(3)
C21 0.031(2) 0.027(2) 0.016(2) -0.0015(17) -0.0100(18) 0.0042(19)
C22 0.026(2) 0.032(2) 0.015(2) 0.0029(18) -0.0015(18) 0.006(2)
C23 0.023(2) 0.026(2) 0.021(2) 0.0082(18) -0.0020(18) -0.0033(18)
C24 0.028(2) 0.019(2) 0.018(2) 0.0038(16) -0.0051(18) 0.0022(18)
C25 0.025(2) 0.025(2) 0.016(2) -0.0016(17) -0.0090(17) 0.0028(18)
C26 0.061(3) 0.032(3) 0.024(2) -0.010(2) -0.012(2) 0.001(2)
C27 0.028(3) 0.051(3) 0.023(2) -0.002(2) 0.000(2) 0.012(2)
C28 0.035(3) 0.037(3) 0.034(3) 0.010(2) -0.007(2) -0.013(2)
C29 0.045(3) 0.027(2) 0.032(3) -0.003(2) -0.008(2) 0.004(2)
C30 0.027(2) 0.045(3) 0.027(2) -0.003(2) -0.011(2) -0.001(2)
C31 0.027(2) 0.034(2) 0.017(2) -0.0030(19) 0.0065(18) -0.006(2)
C32 0.033(2) 0.031(2) 0.016(2) -0.0029(18) -0.0009(19) 0.000(2)
C33 0.029(2) 0.041(3) 0.012(2) -0.0104(18) -0.0024(18) 0.008(2)
C34 0.032(2) 0.032(2) 0.018(2) -0.0141(19) -0.0025(19) 0.000(2)
C35 0.023(2) 0.036(3) 0.019(2) -0.0058(19) 0.0000(18) 0.002(2)
C36 0.034(3) 0.040(3) 0.043(3) -0.009(2) 0.009(2) -0.014(2)
C37 0.054(4) 0.041(3) 0.023(3) 0.004(2) -0.006(2) 0.005(3)
C38 0.033(3) 0.069(4) 0.029(3) -0.025(3) -0.006(2) 0.001(3)
C39 0.042(3) 0.037(3) 0.026(2) -0.018(2) -0.003(2) 0.000(2)
C40 0.026(2) 0.049(3) 0.025(2) -0.010(2) -0.0043(19) 0.004(2)

_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
Y1 Cnt1 2.374 . ?
Y1 Cnt2 2.364 . ?
Y2 Cnt3 2.379 . ?
Y2 Cnt4 2.378 . ?
Y1 N1 2.213(6) . ?
Y1 N2 2.241(6) . ?
Y1 C1 2.621(4) . ?
Y1 C14 2.631(4) . ?
Y1 C15 2.642(4) . ?
Y1 C5 2.649(4) . ?
Y1 C12 2.657(4) . ?
Y1 C11 2.662(4) . ?
Y1 C13 2.665(5) . ?
Y1 C2 2.670(5) . ?
Y1 C4 2.676(4) . ?
Y1 C3 2.695(5) . ?
Y2 N2 2.260(6) . ?
Y2 N1 2.267(6) . ?
Y2 C31 2.631(4) . ?
Y2 C23 2.639(4) . ?
Y2 C22 2.653(4) . ?
Y2 C32 2.659(4) . ?
Y2 C21 2.660(4) . ?
Y2 C33 2.665(4) . ?
Y2 C35 2.684(5) . ?
Y2 C24 2.689(4) . ?
Y2 C25 2.696(4) . ?
Y2 C34 2.696(4) . ?
N1 N2 1.012(7) . ?
C1 C5 1.411(8) . ?
C1 C2 1.437(8) . ?
C1 C6 1.496(8) . ?
C2 C3 1.402(7) . ?
C2 C7 1.506(8) . ?
C3 C4 1.419(7) . ?
C3 C8 1.505(7) . ?
C4 C5 1.414(8) . ?
C4 C9 1.508(8) . ?
C5 C10 1.516(7) . ?
C11 C12 1.401(7) . ?
C11 C15 1.411(7) . ?
C11 C16 1.502(7) . ?
C12 C13 1.433(8) . ?
C12 C17 1.506(8) . ?
C13 C14 1.394(8) . ?
C13 C18 1.519(8) . ?
C14 C15 1.423(7) . ?
C14 C19 1.513(8) . ?
C15 C20 1.497(7) . ?
C21 C25 1.417(6) . ?
C21 C22 1.427(6) . ?
C21 C26 1.502(6) . ?
C22 C23 1.413(7) . ?
C22 C27 1.503(7) . ?
C23 C24 1.424(6) . ?
C23 C28 1.500(6) . ?
C24 C25 1.411(6) . ?
C24 C29 1.515(7) . ?
C25 C30 1.512(6) . ?
C31 C32 1.406(7) . ?
C31 C35 1.425(7) . ?
C31 C36 1.507(7) . ?
C32 C33 1.419(7) . ?
C32 C37 1.521(7) . ?
C33 C34 1.434(7) . ?
C33 C38 1.490(7) . ?
C34 C35 1.417(6) . ?
C34 C39 1.495(7) . ?
C35 C40 1.497(7) . ?

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
Cnt1 Y1 N1 103.8 . . ?
Cnt1 Y1 N2 117.4 . . ?
Cnt2 Y1 N1 117.1 . . ?
Cnt2 Y1 N2 104.0 . . ?
Cnt1 Y1 Cnt2 138.0 . . ?
Cnt3 Y2 N1 123.2 . . ?
Cnt3 Y2 N2 102.0 . . ?
Cnt4 Y2 N1 101.9 . . ?
Cnt4 Y2 N2 123.2 . . ?
Cnt3 Y2 Cnt4 134.4 . . ?
N1 Y1 N2 26.25(18) . . ?
N1 Y1 C1 86.7(2) . . ?
N2 Y1 C1 108.5(2) . . ?
N1 Y1 C14 135.9(2) . . ?
N2 Y1 C14 114.1(2) . . ?
C1 Y1 C14 136.92(18) . . ?
N1 Y1 C15 104.6(2) . . ?
N2 Y1 C15 83.9(2) . . ?
C1 Y1 C15 167.35(17) . . ?
C14 Y1 C15 31.30(16) . . ?
N1 Y1 C5 78.1(2) . . ?
N2 Y1 C5 90.46(19) . . ?
C1 Y1 C5 31.05(17) . . ?
C14 Y1 C5 140.64(16) . . ?
C15 Y1 C5 156.00(17) . . ?
N1 Y1 C12 107.78(19) . . ?
N2 Y1 C12 106.91(19) . . ?
C1 Y1 C12 120.49(17) . . ?
C14 Y1 C12 51.30(17) . . ?
C15 Y1 C12 51.17(15) . . ?
C5 Y1 C12 151.53(16) . . ?
N1 Y1 C11 90.51(19) . . ?
N2 Y1 C11 80.38(18) . . ?
C1 Y1 C11 146.57(17) . . ?
C14 Y1 C11 51.07(15) . . ?
C15 Y1 C11 30.84(14) . . ?
C5 Y1 C11 168.15(14) . . ?
C12 Y1 C11 30.54(15) . . ?
N1 Y1 C13 138.52(18) . . ?
N2 Y1 C13 130.49(19) . . ?
C1 Y1 C13 116.60(17) . . ?
C14 Y1 C13 30.52(17) . . ?
C15 Y1 C13 50.98(16) . . ?
C5 Y1 C13 139.04(15) . . ?
C12 Y1 C13 31.24(17) . . ?
C11 Y1 C13 50.71(14) . . ?
N1 Y1 C2 118.1(2) . . ?
N2 Y1 C2 139.4(2) . . ?
C1 Y1 C2 31.49(16) . . ?
C14 Y1 C2 105.44(17) . . ?
C15 Y1 C2 136.44(16) . . ?
C5 Y1 C2 51.33(15) . . ?
C12 Y1 C2 104.45(16) . . ?
C11 Y1 C2 134.86(15) . . ?
C13 Y1 C2 88.83(15) . . ?
N1 Y1 C4 102.47(18) . . ?
N2 Y1 C4 104.52(18) . . ?
C1 Y1 C4 51.21(17) . . ?
C14 Y1 C4 110.31(16) . . ?
C15 Y1 C4 129.14(16) . . ?
C5 Y1 C4 30.80(16) . . ?
C12 Y1 C4 148.21(14) . . ?
C11 Y1 C4 159.71(16) . . ?
C13 Y1 C4 118.94(16) . . ?
C2 Y1 C4 50.96(16) . . ?
N1 Y1 C3 128.68(19) . . ?
N2 Y1 C3 135.16(18) . . ?
C1 Y1 C3 50.84(16) . . ?
C14 Y1 C3 92.61(15) . . ?
C15 Y1 C3 121.57(15) . . ?
C5 Y1 C3 50.61(15) . . ?
C12 Y1 C3 117.82(16) . . ?
C11 Y1 C3 140.76(14) . . ?
C13 Y1 C3 90.82(14) . . ?
C2 Y1 C3 30.30(16) . . ?
C4 Y1 C3 30.65(15) . . ?
N2 Y2 N1 25.83(17) . . ?
N2 Y2 C31 111.63(18) . . ?
N1 Y2 C31 99.66(18) . . ?
N2 Y2 C23 101.37(18) . . ?
N1 Y2 C23 112.91(17) . . ?
C31 Y2 C23 146.51(12) . . ?
N2 Y2 C22 76.49(19) . . ?
N1 Y2 C22 96.09(18) . . ?
C31 Y2 C22 155.37(15) . . ?
C23 Y2 C22 30.96(15) . . ?
N2 Y2 C32 96.28(19) . . ?
N1 Y2 C32 76.08(19) . . ?
C31 Y2 C32 30.81(15) . . ?
C23 Y2 C32 152.05(14) . . ?
C22 Y2 C32 172.11(12) . . ?
N2 Y2 C21 85.2(2) . . ?
N1 Y2 C21 110.5(2) . . ?
C31 Y2 C21 124.40(15) . . ?
C23 Y2 C21 51.30(14) . . ?
C22 Y2 C21 31.16(14) . . ?
C32 Y2 C21 152.95(14) . . ?
N2 Y2 C33 111.5(2) . . ?
N1 Y2 C33 86.1(2) . . ?
C31 Y2 C33 51.27(14) . . ?
C23 Y2 C33 121.24(15) . . ?
C22 Y2 C33 149.42(15) . . ?
C32 Y2 C33 30.92(14) . . ?
C21 Y2 C33 163.24(13) . . ?
N2 Y2 C35 142.67(18) . . ?
N1 Y2 C35 126.78(18) . . ?
C31 Y2 C35 31.09(15) . . ?
C23 Y2 C35 115.90(15) . . ?
C22 Y2 C35 137.08(15) . . ?
C32 Y2 C35 50.79(15) . . ?
C21 Y2 C35 115.80(15) . . ?
C33 Y2 C35 50.88(14) . . ?
N2 Y2 C24 127.38(19) . . ?
N1 Y2 C24 143.67(17) . . ?
C31 Y2 C24 116.61(15) . . ?
C23 Y2 C24 30.98(14) . . ?
C22 Y2 C24 50.89(15) . . ?
C32 Y2 C24 136.24(15) . . ?
C21 Y2 C24 50.69(14) . . ?
C33 Y2 C24 114.29(14) . . ?
C35 Y2 C24 87.90(12) . . ?
N2 Y2 C25 115.7(2) . . ?
N1 Y2 C25 141.2(2) . . ?
C31 Y2 C25 106.65(15) . . ?
C23 Y2 C25 50.92(13) . . ?
C22 Y2 C25 50.92(14) . . ?
C32 Y2 C25 136.63(15) . . ?
C21 Y2 C25 30.68(14) . . ?
C33 Y2 C25 132.66(14) . . ?
C35 Y2 C25 88.00(14) . . ?
C24 Y2 C25 30.38(13) . . ?
N2 Y2 C34 142.5(2) . . ?
N1 Y2 C34 117.1(2) . . ?
C31 Y2 C34 51.21(14) . . ?
C23 Y2 C34 104.06(15) . . ?
C22 Y2 C34 134.49(15) . . ?
C32 Y2 C34 50.99(15) . . ?
C21 Y2 C34 132.25(15) . . ?
C33 Y2 C34 31.02(15) . . ?
C35 Y2 C34 30.55(14) . . ?
C24 Y2 C34 86.55(14) . . ?
C25 Y2 C34 101.64(12) . . ?
N2 N1 Y1 78.4(5) . . ?
N2 N1 Y2 76.6(6) . . ?
Y1 N1 Y2 155.0(4) . . ?
N1 N2 Y1 75.3(6) . . ?
N1 N2 Y2 77.5(6) . . ?
Y1 N2 Y2 152.8(4) . . ?
C5 C1 C2 108.0(5) . . ?
C5 C1 C6 126.6(5) . . ?
C2 C1 C6 125.3(6) . . ?
C5 C1 Y1 75.6(3) . . ?
C2 C1 Y1 76.1(2) . . ?
C6 C1 Y1 117.0(3) . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 C7 126.8(5) . . ?
C1 C2 C7 125.6(5) . . ?
C3 C2 Y1 75.8(3) . . ?
C1 C2 Y1 72.4(2) . . ?
C7 C2 Y1 124.2(3) . . ?
C2 C3 C4 109.2(5) . . ?
C2 C3 C8 126.5(5) . . ?
C4 C3 C8 123.5(5) . . ?
C2 C3 Y1 73.9(3) . . ?
C4 C3 Y1 73.9(3) . . ?
C8 C3 Y1 127.2(3) . . ?
C5 C4 C3 107.5(5) . . ?
C5 C4 C9 127.3(5) . . ?
C3 C4 C9 125.0(5) . . ?
C5 C4 Y1 73.6(2) . . ?
C3 C4 Y1 75.4(2) . . ?
C9 C4 Y1 120.7(3) . . ?
C1 C5 C4 108.3(4) . . ?
C1 C5 C10 125.9(5) . . ?
C4 C5 C10 125.7(5) . . ?
C1 C5 Y1 73.4(2) . . ?
C4 C5 Y1 75.6(2) . . ?
C10 C5 Y1 119.9(3) . . ?
C12 C11 C15 109.0(4) . . ?
C12 C11 C16 126.6(5) . . ?
C15 C11 C16 124.4(4) . . ?
C12 C11 Y1 74.5(2) . . ?
C15 C11 Y1 73.8(2) . . ?
C16 C11 Y1 120.0(3) . . ?
C11 C12 C13 107.2(4) . . ?
C11 C12 C17 126.2(5) . . ?
C13 C12 C17 126.4(5) . . ?
C11 C12 Y1 74.9(2) . . ?
C13 C12 Y1 74.7(2) . . ?
C17 C12 Y1 119.8(3) . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 C18 127.2(6) . . ?
C12 C13 C18 123.8(6) . . ?
C14 C13 Y1 73.4(3) . . ?
C12 C13 Y1 74.0(3) . . ?
C18 C13 Y1 127.0(3) . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 C19 127.1(6) . . ?
C15 C14 C19 124.2(6) . . ?
C13 C14 Y1 76.1(3) . . ?
C15 C14 Y1 74.8(3) . . ?
C19 C14 Y1 121.1(4) . . ?
C11 C15 C14 107.3(5) . . ?
C11 C15 C20 125.6(5) . . ?
C14 C15 C20 127.1(5) . . ?
C11 C15 Y1 75.3(2) . . ?
C14 C15 Y1 73.9(2) . . ?
C20 C15 Y1 119.2(3) . . ?
C25 C21 C22 107.9(4) . . ?
C25 C21 C26 124.4(4) . . ?
C22 C21 C26 127.3(5) . . ?
C25 C21 Y2 76.0(2) . . ?
C22 C21 Y2 74.1(2) . . ?
C26 C21 Y2 121.8(3) . . ?
C23 C22 C21 107.8(4) . . ?
C23 C22 C27 126.5(4) . . ?
C21 C22 C27 125.6(5) . . ?
C23 C22 Y2 74.0(2) . . ?
C21 C22 Y2 74.7(3) . . ?
C27 C22 Y2 120.6(3) . . ?
C22 C23 C24 108.1(4) . . ?
C22 C23 C28 127.1(5) . . ?
C24 C23 C28 124.8(4) . . ?
C22 C23 Y2 75.0(2) . . ?
C24 C23 Y2 76.4(2) . . ?
C28 C23 Y2 117.7(3) . . ?
C25 C24 C23 108.1(4) . . ?
C25 C24 C29 126.2(4) . . ?
C23 C24 C29 124.5(4) . . ?
C25 C24 Y2 75.1(2) . . ?
C23 C24 Y2 72.6(2) . . ?
C29 C24 Y2 128.1(3) . . ?
C24 C25 C21 108.1(4) . . ?
C24 C25 C30 127.7(4) . . ?
C21 C25 C30 123.6(4) . . ?
C24 C25 Y2 74.5(2) . . ?
C21 C25 Y2 73.3(2) . . ?
C30 C25 Y2 124.8(3) . . ?
C32 C31 C35 108.1(4) . . ?
C32 C31 C36 126.8(5) . . ?
C35 C31 C36 125.0(5) . . ?
C32 C31 Y2 75.7(3) . . ?
C35 C31 Y2 76.5(2) . . ?
C36 C31 Y2 117.3(3) . . ?
C31 C32 C33 108.4(4) . . ?
C31 C32 C37 126.2(4) . . ?
C33 C32 C37 125.3(5) . . ?
C31 C32 Y2 73.5(2) . . ?
C33 C32 Y2 74.8(2) . . ?
C37 C32 Y2 121.1(3) . . ?
C32 C33 C34 107.8(4) . . ?
C32 C33 C38 127.5(5) . . ?
C34 C33 C38 124.3(5) . . ?
C32 C33 Y2 74.3(3) . . ?
C34 C33 Y2 75.7(2) . . ?
C38 C33 Y2 121.7(3) . . ?
C35 C34 C33 107.4(4) . . ?
C35 C34 C39 128.0(5) . . ?
C33 C34 C39 124.0(4) . . ?
C35 C34 Y2 74.2(2) . . ?
C33 C34 Y2 73.3(2) . . ?
C39 C34 Y2 125.3(3) . . ?
C34 C35 C31 108.2(4) . . ?
C34 C35 C40 127.3(4) . . ?
C31 C35 C40 123.6(4) . . ?
C34 C35 Y2 75.2(3) . . ?
C31 C35 Y2 72.4(3) . . ?
C40 C35 Y2 126.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.102