# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LU29
_database_code_depnum_ccdc_archive 'CCDC 970871'
_audit_update_record             
;
2013-11-08 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;



#####################################################################
#                     CHEMICAL INFORMATION                          #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H25 N O3'
_chemical_formula_sum            'C34 H25 N O3'
_chemical_formula_weight         495.55
_chemical_melting_point          ?
_chemical_compound_source        ?



#####################################################################
#                    UNIT CELL INFORMATION                          #
#####################################################################
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'



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



_cell_length_a                   12.8819(11)
_cell_length_b                   19.3135(15)
_cell_length_c                   21.382(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.830(9)
_cell_angle_gamma                90.00
_cell_volume                     5300.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      16.02
_cell_measurement_theta_max      38.52



#####################################################################
#                      CRYSTAL INFORMATION                          #
#####################################################################
_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_special_details           ?



#####################################################################
#                      ABSORPTION CORRECTION                        #
#####################################################################
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?



#####################################################################
#                         DATA COLLECTION                           #
#####################################################################
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.03
_diffrn_reflns_number            20678
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        70.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         70.01
_reflns_number_total             10048
_reflns_number_gt                6343
_reflns_threshold_expression     I>2σ(I)



#####################################################################
#                       COMPUTING PROGRAMS                          #
#####################################################################
_computing_data_collection       'AED (Belletti et al., 1993)'
_computing_cell_refinement       AED
_computing_data_reduction        AED
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material  
'SHELX97-L (Sheldrick, 2008) and PARST (Nardelli, 1995)'



#####################################################################
#                     REFINEMENT INFORMATION                        #
#####################################################################
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement.  R-factors based on
F² 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/[σ²(Fo²)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/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         10048
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034



#####################################################################
#      ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS        #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.15720(11) 0.10595(7) 0.22000(7) 0.0674(4) Uani 1 1 d . . .
O2 O 0.12975(10) 0.25549(8) 0.41903(6) 0.0676(4) Uani 1 1 d . . .
O3 O 0.07860(9) 0.39033(8) 0.22997(7) 0.0615(3) Uani 1 1 d . . .
H3O H 0.1023 0.3612 0.2072 0.115(11) Uiso 1 1 calc R . .
O4 O 0.40079(11) 0.07450(6) 0.36741(6) 0.0645(4) Uani 1 1 d . . .
O5 O 0.16662(10) 0.27219(8) 0.18015(6) 0.0664(4) Uani 1 1 d . . .
O6 O 0.23126(9) 0.37434(7) 0.38473(7) 0.0582(3) Uani 1 1 d . . .
H6O H 0.2016 0.3414 0.3995 0.090(9) Uiso 1 1 calc R . .
N1 N -0.12482(11) 0.16806(7) 0.22216(7) 0.0498(3) Uani 1 1 d . . .
N2 N 0.39174(11) 0.14014(7) 0.36853(7) 0.0478(3) Uani 1 1 d . . .
C1 C -0.05649(13) 0.19141(9) 0.26777(8) 0.0469(4) Uani 1 1 d . . .
C2 C -0.01235(15) 0.14193(10) 0.31261(9) 0.0579(5) Uani 1 1 d . . .
H2 H -0.0273 0.0951 0.3071 0.069 Uiso 1 1 calc R . .
C3 C 0.05008(15) 0.16273(11) 0.36212(9) 0.0607(5) Uani 1 1 d . . .
H3 H 0.0786 0.1301 0.3906 0.073 Uiso 1 1 calc R . .
C4 C 0.07387(13) 0.23531(11) 0.37204(8) 0.0544(5) Uani 1 1 d . . .
C5 C 0.03245(13) 0.28379(10) 0.32462(8) 0.0517(4) Uani 1 1 d . . .
H5 H 0.0486 0.3305 0.3298 0.062 Uiso 1 1 calc R . .
C6 C -0.02894(12) 0.26398(9) 0.27301(8) 0.0453(4) Uani 1 1 d . . .
C7 C -0.06769(12) 0.31131(9) 0.22247(8) 0.0449(4) Uani 1 1 d . . .
C8 C -0.13038(13) 0.28591(9) 0.17560(8) 0.0474(4) Uani 1 1 d . . .
H8 H -0.1516 0.3163 0.1433 0.057 Uiso 1 1 calc R . .
C9 C -0.17037(13) 0.21328(9) 0.16955(8) 0.0477(4) Uani 1 1 d . . .
C10 C -0.28830(14) 0.21969(9) 0.17408(9) 0.0508(4) Uani 1 1 d . . .
C11 C -0.33273(17) 0.21018(11) 0.22933(10) 0.0676(6) Uani 1 1 d . . .
H11 H -0.2925 0.1941 0.2645 0.081 Uiso 1 1 calc R . .
C12 C -0.43735(19) 0.22439(14) 0.23315(13) 0.0870(7) Uani 1 1 d . . .
H12 H -0.4669 0.2174 0.2709 0.104 Uiso 1 1 calc R . .
C13 C -0.49725(18) 0.24828(14) 0.18261(13) 0.0841(7) Uani 1 1 d . . .
H13 H -0.5674 0.2578 0.1857 0.101 Uiso 1 1 calc R . .
C14 C -0.45445(17) 0.25828(14) 0.12767(12) 0.0846(7) Uani 1 1 d . . .
H14 H -0.4953 0.2747 0.0929 0.102 Uiso 1 1 calc R . .
C15 C -0.35020(16) 0.24418(13) 0.12317(10) 0.0719(6) Uani 1 1 d . . .
H15 H -0.3214 0.2513 0.0852 0.086 Uiso 1 1 calc R . .
C16 C -0.13847(14) 0.18005(10) 0.10890(8) 0.0538(4) Uani 1 1 d . . .
C17 C -0.19496(18) 0.12616(13) 0.08037(11) 0.0788(7) Uani 1 1 d . . .
H17 H -0.2550 0.1105 0.0972 0.095 Uiso 1 1 calc R . .
C18 C -0.1624(2) 0.09549(16) 0.02688(13) 0.1000(9) Uani 1 1 d . . .
H18 H -0.2006 0.0590 0.0081 0.120 Uiso 1 1 calc R . .
C19 C -0.0750(2) 0.11817(16) 0.00137(12) 0.0943(8) Uani 1 1 d . . .
H19 H -0.0545 0.0980 -0.0351 0.113 Uiso 1 1 calc R . .
C20 C -0.01775(19) 0.17078(14) 0.02977(11) 0.0790(7) Uani 1 1 d . . .
H20 H 0.0425 0.1859 0.0129 0.095 Uiso 1 1 calc R . .
C21 C -0.04896(16) 0.20157(11) 0.08337(9) 0.0626(5) Uani 1 1 d . . .
H21 H -0.0093 0.2372 0.1025 0.075 Uiso 1 1 calc R . .
C22 C -0.03273(13) 0.38793(9) 0.22274(9) 0.0492(4) Uani 1 1 d . . .
C23 C -0.07122(15) 0.42764(9) 0.27770(9) 0.0542(4) Uani 1 1 d . . .
C24 C -0.01182(18) 0.48118(10) 0.30449(10) 0.0677(6) Uani 1 1 d . . .
H24 H 0.0525 0.4913 0.2900 0.081 Uiso 1 1 calc R . .
C25 C -0.0471(2) 0.51965(12) 0.35242(11) 0.0847(7) Uani 1 1 d . . .
H25 H -0.0065 0.5556 0.3700 0.102 Uiso 1 1 calc R . .
C26 C -0.1412(2) 0.50557(13) 0.37452(11) 0.0839(7) Uani 1 1 d . . .
H26 H -0.1643 0.5317 0.4072 0.101 Uiso 1 1 calc R . .
C27 C -0.2015(2) 0.45298(14) 0.34853(11) 0.0835(7) Uani 1 1 d . . .
H27 H -0.2659 0.4435 0.3633 0.100 Uiso 1 1 calc R . .
C28 C -0.16639(16) 0.41379(12) 0.30000(10) 0.0685(6) Uani 1 1 d . . .
H28 H -0.2074 0.3780 0.2825 0.082 Uiso 1 1 calc R . .
C29 C -0.07092(14) 0.42222(9) 0.15994(9) 0.0535(4) Uani 1 1 d . . .
C30 C -0.01576(18) 0.41227(13) 0.10839(11) 0.0814(7) Uani 1 1 d . . .
H30 H 0.0472 0.3886 0.1131 0.098 Uiso 1 1 calc R . .
C31 C -0.0517(2) 0.43670(16) 0.04972(13) 0.1011(9) Uani 1 1 d . . .
H31 H -0.0136 0.4287 0.0154 0.121 Uiso 1 1 calc R . .
C32 C -0.1438(2) 0.47276(14) 0.04215(13) 0.0946(8) Uani 1 1 d . . .
H32 H -0.1680 0.4897 0.0029 0.113 Uiso 1 1 calc R . .
C33 C -0.1987(2) 0.48329(13) 0.09228(12) 0.0855(7) Uani 1 1 d . . .
H33 H -0.2610 0.5077 0.0875 0.103 Uiso 1 1 calc R . .
C34 C -0.16304(17) 0.45806(12) 0.15077(11) 0.0711(6) Uani 1 1 d . . .
H34 H -0.2024 0.4655 0.1847 0.085 Uiso 1 1 calc R . .
C35 C 0.33616(13) 0.17487(9) 0.32311(8) 0.0452(4) Uani 1 1 d . . .
C36 C 0.28832(15) 0.13614(10) 0.27099(9) 0.0569(5) Uani 1 1 d . . .
H36 H 0.2965 0.0883 0.2699 0.068 Uiso 1 1 calc R . .
C37 C 0.23225(15) 0.16794(11) 0.22399(9) 0.0593(5) Uani 1 1 d . . .
H37 H 0.2013 0.1418 0.1910 0.071 Uiso 1 1 calc R . .
C38 C 0.21892(13) 0.24278(10) 0.22370(8) 0.0510(4) Uani 1 1 d . . .
C39 C 0.26612(13) 0.28024(9) 0.27715(8) 0.0478(4) Uani 1 1 d . . .
H39 H 0.2577 0.3280 0.2782 0.057 Uiso 1 1 calc R . .
C40 C 0.32215(12) 0.24941(8) 0.32593(7) 0.0420(4) Uani 1 1 d . . .
C41 C 0.36451(12) 0.28580(8) 0.38259(7) 0.0417(4) Uani 1 1 d . . .
C42 C 0.41960(13) 0.24989(8) 0.42655(8) 0.0457(4) Uani 1 1 d . . .
H42 H 0.4423 0.2738 0.4629 0.055 Uiso 1 1 calc R . .
C43 C 0.44927(13) 0.17502(9) 0.42407(8) 0.0467(4) Uani 1 1 d . . .
C44 C 0.41610(15) 0.13898(9) 0.48339(8) 0.0532(4) Uani 1 1 d . . .
C45 C 0.32106(17) 0.15591(12) 0.50432(10) 0.0703(6) Uani 1 1 d . . .
H45 H 0.2769 0.1863 0.4812 0.084 Uiso 1 1 calc R . .
C46 C 0.2912(2) 0.12803(14) 0.55934(12) 0.0874(7) Uani 1 1 d . . .
H46 H 0.2272 0.1400 0.5734 0.105 Uiso 1 1 calc R . .
C47 C 0.3555(3) 0.08271(14) 0.59340(12) 0.0968(9) Uani 1 1 d . . .
H47 H 0.3355 0.0641 0.6307 0.116 Uiso 1 1 calc R . .
C48 C 0.4488(3) 0.06521(14) 0.57232(12) 0.0986(9) Uani 1 1 d . . .
H48 H 0.4920 0.0340 0.5951 0.118 Uiso 1 1 calc R . .
C49 C 0.4800(2) 0.09304(11) 0.51767(10) 0.0772(7) Uani 1 1 d . . .
H49 H 0.5441 0.0809 0.5039 0.093 Uiso 1 1 calc R . .
C50 C 0.56779(14) 0.17075(10) 0.41784(8) 0.0547(5) Uani 1 1 d . . .
C51 C 0.61448(18) 0.12213(13) 0.38369(12) 0.0816(7) Uani 1 1 d . . .
H51 H 0.5737 0.0896 0.3609 0.098 Uiso 1 1 calc R . .
C52 C 0.7215(2) 0.12023(16) 0.38223(13) 0.0959(8) Uani 1 1 d . . .
H52 H 0.7513 0.0869 0.3579 0.115 Uiso 1 1 calc R . .
C53 C 0.7832(2) 0.16544(19) 0.41520(13) 0.1027(10) Uani 1 1 d . . .
H53 H 0.8553 0.1625 0.4155 0.123 Uiso 1 1 calc R . .
C54 C 0.7380(2) 0.2156(2) 0.44809(18) 0.1485(16) Uani 1 1 d . . .
H54 H 0.7795 0.2484 0.4701 0.178 Uiso 1 1 calc R . .
C55 C 0.63119(19) 0.21838(18) 0.44927(15) 0.1195(12) Uani 1 1 d . . .
H55 H 0.6017 0.2533 0.4719 0.143 Uiso 1 1 calc R . .
C56 C 0.34107(13) 0.36340(9) 0.39203(8) 0.0470(4) Uani 1 1 d . . .
C57 C 0.38370(15) 0.38555(9) 0.45831(9) 0.0546(5) Uani 1 1 d . . .
C58 C 0.3230(2) 0.37916(15) 0.50760(11) 0.0914(8) Uani 1 1 d . . .
H58 H 0.2540 0.3649 0.5004 0.110 Uiso 1 1 calc R . .
C59 C 0.3641(3) 0.39403(19) 0.56866(13) 0.1198(12) Uani 1 1 d . . .
H59 H 0.3223 0.3895 0.6018 0.144 Uiso 1 1 calc R . .
C60 C 0.4644(3) 0.41504(15) 0.58011(14) 0.1058(11) Uani 1 1 d . . .
H60 H 0.4912 0.4249 0.6209 0.127 Uiso 1 1 calc R . .
C61 C 0.5249(2) 0.42161(12) 0.53207(13) 0.0910(8) Uani 1 1 d . . .
H61 H 0.5936 0.4360 0.5399 0.109 Uiso 1 1 calc R . .
C62 C 0.48575(18) 0.40712(10) 0.47132(11) 0.0700(6) Uani 1 1 d . . .
H62 H 0.5286 0.4119 0.4387 0.084 Uiso 1 1 calc R . .
C63 C 0.38751(14) 0.40761(9) 0.34227(8) 0.0498(4) Uani 1 1 d . . .
C64 C 0.47912(16) 0.38965(11) 0.31753(10) 0.0647(5) Uani 1 1 d . . .
H64 H 0.5134 0.3493 0.3310 0.078 Uiso 1 1 calc R . .
C65 C 0.52100(19) 0.43078(13) 0.27290(11) 0.0799(7) Uani 1 1 d . . .
H65 H 0.5824 0.4177 0.2562 0.096 Uiso 1 1 calc R . .
C66 C 0.4715(2) 0.49106(13) 0.25345(11) 0.0839(7) Uani 1 1 d . . .
H66 H 0.4999 0.5193 0.2241 0.101 Uiso 1 1 calc R . .
C67 C 0.3808(2) 0.50911(12) 0.27744(11) 0.0805(7) Uani 1 1 d . . .
H67 H 0.3471 0.5497 0.2640 0.097 Uiso 1 1 calc R . .
C68 C 0.33808(17) 0.46814(10) 0.32137(9) 0.0642(5) Uani 1 1 d . . .
H68 H 0.2758 0.4811 0.3371 0.077 Uiso 1 1 calc R . .






#####################################################################
#                       MOLECULAR GEOMETRY                          #
#####################################################################
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.2695(18) . ?
O2 C4 1.248(2) . ?
O3 C22 1.430(2) . ?
O3 H3O 0.8200 . ?
O4 N2 1.2733(18) . ?
O5 C38 1.240(2) . ?
O6 C56 1.426(2) . ?
O6 H6O 0.8200 . ?
N1 C1 1.336(2) . ?
N1 C9 1.504(2) . ?
N2 C35 1.337(2) . ?
N2 C43 1.505(2) . ?
C1 C2 1.437(2) . ?
C1 C6 1.448(2) . ?
C2 C3 1.336(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.447(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.449(2) . ?
C5 C6 1.357(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.470(2) . ?
C7 C8 1.327(2) . ?
C7 C22 1.547(2) . ?
C8 C9 1.496(2) . ?
C8 H8 0.9300 . ?
C9 C16 1.534(2) . ?
C9 C10 1.535(2) . ?
C10 C11 1.368(3) . ?
C10 C15 1.378(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.381(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.521(3) . ?
C22 C29 1.540(2) . ?
C23 C28 1.378(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.374(3) . ?
C29 C30 1.374(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.348(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.437(2) . ?
C35 C40 1.453(2) . ?
C36 C37 1.337(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.456(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.443(2) . ?
C39 C40 1.355(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.466(2) . ?
C41 C42 1.325(2) . ?
C41 C56 1.546(2) . ?
C42 C43 1.498(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.539(2) . ?
C43 C50 1.546(2) . ?
C44 C45 1.378(3) . ?
C44 C49 1.379(3) . ?
C45 C46 1.378(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.361(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.360(3) . ?
C50 C55 1.368(3) . ?
C51 C52 1.383(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.340(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.357(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C63 1.525(2) . ?
C56 C57 1.537(2) . ?
C57 C58 1.370(3) . ?
C57 C62 1.385(3) . ?
C58 C59 1.397(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.356(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.347(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.382(3) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.378(3) . ?
C63 C68 1.387(2) . ?
C64 C65 1.386(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.375(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.361(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.377(3) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?



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
C22 O3 H3O 109.5 . . ?
C56 O6 H6O 109.5 . . ?
O1 N1 C1 122.67(15) . . ?
O1 N1 C9 114.53(14) . . ?
C1 N1 C9 122.80(14) . . ?
O4 N2 C35 122.00(14) . . ?
O4 N2 C43 114.88(14) . . ?
C35 N2 C43 123.12(14) . . ?
N1 C1 C2 117.52(16) . . ?
N1 C1 C6 121.69(15) . . ?
C2 C1 C6 120.77(16) . . ?
C3 C2 C1 120.45(19) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.89(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O2 C4 C3 121.42(18) . . ?
O2 C4 C5 121.00(19) . . ?
C3 C4 C5 117.57(17) . . ?
C6 C5 C4 122.81(18) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 117.25(16) . . ?
C5 C6 C7 124.11(16) . . ?
C1 C6 C7 118.63(15) . . ?
C8 C7 C6 118.20(16) . . ?
C8 C7 C22 120.99(15) . . ?
C6 C7 C22 120.76(14) . . ?
C7 C8 C9 126.52(16) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 H8 116.7 . . ?
C8 C9 N1 111.71(14) . . ?
C8 C9 C16 110.53(14) . . ?
N1 C9 C16 105.91(14) . . ?
C8 C9 C10 104.72(14) . . ?
N1 C9 C10 109.00(14) . . ?
C16 C9 C10 115.09(14) . . ?
C11 C10 C15 118.16(19) . . ?
C11 C10 C9 122.13(17) . . ?
C15 C10 C9 119.20(16) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.9(2) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C21 C16 C17 118.59(19) . . ?
C21 C16 C9 120.03(17) . . ?
C17 C16 C9 121.31(17) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.6(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O3 C22 C23 106.82(15) . . ?
O3 C22 C29 108.91(15) . . ?
C23 C22 C29 110.85(15) . . ?
O3 C22 C7 108.68(14) . . ?
C23 C22 C7 111.81(15) . . ?
C29 C22 C7 109.68(14) . . ?
C28 C23 C24 118.7(2) . . ?
C28 C23 C22 121.78(17) . . ?
C24 C23 C22 119.50(18) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.5(2) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C34 C29 C30 117.0(2) . . ?
C34 C29 C22 123.36(18) . . ?
C30 C29 C22 119.36(17) . . ?
C29 C30 C31 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 121.6(2) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N2 C35 C36 118.07(16) . . ?
N2 C35 C40 121.85(15) . . ?
C36 C35 C40 120.08(16) . . ?
C37 C36 C35 120.88(18) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.04(17) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
O5 C38 C39 122.09(18) . . ?
O5 C38 C37 120.96(17) . . ?
C39 C38 C37 116.92(16) . . ?
C40 C39 C38 123.43(17) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C39 C40 C35 117.61(15) . . ?
C39 C40 C41 124.24(15) . . ?
C35 C40 C41 118.07(14) . . ?
C42 C41 C40 118.38(15) . . ?
C42 C41 C56 120.92(15) . . ?
C40 C41 C56 120.65(14) . . ?
C41 C42 C43 127.10(15) . . ?
C41 C42 H42 116.5 . . ?
C43 C42 H42 116.5 . . ?
C42 C43 N2 110.49(13) . . ?
C42 C43 C44 108.54(14) . . ?
N2 C43 C44 107.19(14) . . ?
C42 C43 C50 108.14(14) . . ?
N2 C43 C50 109.42(14) . . ?
C44 C43 C50 113.07(15) . . ?
C45 C44 C49 119.17(19) . . ?
C45 C44 C43 118.46(17) . . ?
C49 C44 C43 122.31(18) . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 120.9(2) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C44 119.9(2) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
C51 C50 C55 117.1(2) . . ?
C51 C50 C43 124.58(19) . . ?
C55 C50 C43 118.35(18) . . ?
C50 C51 C52 121.2(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 118.5(3) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 121.3(3) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
O6 C56 C63 106.53(14) . . ?
O6 C56 C57 109.51(14) . . ?
C63 C56 C57 110.90(14) . . ?
O6 C56 C41 109.41(14) . . ?
C63 C56 C41 111.06(14) . . ?
C57 C56 C41 109.37(14) . . ?
C58 C57 C62 117.8(2) . . ?
C58 C57 C56 120.10(19) . . ?
C62 C57 C56 121.91(18) . . ?
C57 C58 C59 120.3(3) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 120.7(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 119.6(3) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C57 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C64 C63 C68 118.24(19) . . ?
C64 C63 C56 121.74(16) . . ?
C68 C63 C56 120.01(17) . . ?
C63 C64 C65 121.1(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 119.6(2) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C63 120.3(2) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?



#####################################################################
#                  SHELXL-97  instruction file (.INS)               #
#                 used in the last cycles of refinement             #
#####################################################################
_iucr_refine_instruction_details 
;
TITL  LU29 - P 21/c
CELL  1.54178 12.8819 19.3135 21.382 90.00 94.830 90.00
ZERR     8     0.0011  0.0015  0.003  0.00  0.009  0.00
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC  C   H   N   O
UNIT  272 200   8  24
TEMP 22
SIZE  0.27 0.20 0.17
MERG  2
OMIT  -1 0 2
L.S.  10
FMAP  2
PLAN  25
ACTA
BOND $H
WGHT    0.066800
FVAR       0.88232
O1      4  -0.15721   0.10595   0.22000  11.00000   0.07861   0.04216 =
        0.08030   0.00003   0.00046  -0.00710
O2      4   0.12975   0.25549   0.41903  11.00000   0.05597   0.09245 =
        0.05296   0.00602  -0.00363  -0.00253
O3      4   0.07860   0.39033   0.22997  11.00000   0.04180   0.05785 =
        0.08398   0.00136   0.00087  -0.00459
AFIX  87
H3O     2   0.10227   0.36121   0.20715  11.00000   0.11462
AFIX   0
O4      4   0.40079   0.07450   0.36741  11.00000   0.08253   0.03787 =
        0.07231  -0.00412   0.00257   0.00172
O5      4   0.16662   0.27219   0.18015  11.00000   0.05861   0.08585 =
        0.05249  -0.00540  -0.00768   0.00940
O6      4   0.23126   0.37434   0.38473  11.00000   0.04547   0.05743 =
        0.07069  -0.00559  -0.00082   0.00700
AFIX  87
H6O     2   0.20157   0.34136   0.39951  11.00000   0.08998
AFIX   0
N1      3  -0.12482   0.16806   0.22216  11.00000   0.05276   0.04050 =
        0.05624  -0.00081   0.00585  -0.00340
N2      3   0.39174   0.14014   0.36853  11.00000   0.05179   0.03829 =
        0.05348  -0.00349   0.00540  -0.00013
C1      1  -0.05649   0.19141   0.26778  11.00000   0.04502   0.04607 =
        0.04982   0.00275   0.00523   0.00221
C2      1  -0.01235   0.14193   0.31261  11.00000   0.05743   0.05271 =
        0.06362   0.00766   0.00610   0.00481
AFIX  43
H2      2  -0.02733   0.09511   0.30714  11.00000  -1.20000
AFIX   0
C3      1   0.05008   0.16273   0.36212  11.00000   0.05577   0.06563 =
        0.06052   0.01673   0.00425   0.01013
AFIX  43
H3      2   0.07862   0.13011   0.39059  11.00000  -1.20000
AFIX   0
C4      1   0.07387   0.23531   0.37204  11.00000   0.04059   0.07404 =
        0.04899   0.00544   0.00560   0.00337
C5      1   0.03245   0.28379   0.32462  11.00000   0.04366   0.05402 =
        0.05711   0.00095   0.00213   0.00054
AFIX  43
H5      2   0.04861   0.33049   0.32976  11.00000  -1.20000
AFIX   0
C6      1  -0.02894   0.26398   0.27301  11.00000   0.03895   0.04824 =
        0.04883   0.00096   0.00515   0.00094
C7      1  -0.06769   0.31131   0.22247  11.00000   0.03893   0.04482 =
        0.05088   0.00051   0.00374   0.00105
C8      1  -0.13038   0.28591   0.17560  11.00000   0.04507   0.04529 =
        0.05168   0.00418   0.00401  -0.00040
AFIX  43
H8      2  -0.15158   0.31629   0.14328  11.00000  -1.20000
AFIX   0
C9      1  -0.17037   0.21328   0.16955  11.00000   0.04680   0.04925 =
        0.04665  -0.00008   0.00191  -0.00316
C10     1  -0.28830   0.21970   0.17408  11.00000   0.05015   0.04503 =
        0.05728  -0.00250   0.00555  -0.00677
C11     1  -0.33273   0.21018   0.22933  11.00000   0.06611   0.07390 =
        0.06408   0.00662   0.01343   0.00151
AFIX  43
H11     2  -0.29248   0.19410   0.26449  11.00000  -1.20000
AFIX   0
C12     1  -0.43735   0.22439   0.23316  11.00000   0.07001   0.10605 =
        0.08936   0.01408   0.03299   0.00840
AFIX  43
H12     2  -0.46687   0.21744   0.27088  11.00000  -1.20000
AFIX   0
C13     1  -0.49725   0.24828   0.18261  11.00000   0.05331   0.09344 =
        0.10759   0.00717   0.01876   0.00576
AFIX  43
H13     2  -0.56743   0.25775   0.18567  11.00000  -1.20000
AFIX   0
C14     1  -0.45445   0.25828   0.12767  11.00000   0.05239   0.10872 =
        0.09124   0.01222  -0.00255   0.00718
AFIX  43
H14     2  -0.49528   0.27468   0.09287  11.00000  -1.20000
AFIX   0
C15     1  -0.35020   0.24418   0.12317  11.00000   0.05393   0.09633 =
        0.06512   0.00982   0.00305   0.00035
AFIX  43
H15     2  -0.32141   0.25131   0.08524  11.00000  -1.20000
AFIX   0
C16     1  -0.13847   0.18005   0.10890  11.00000   0.05256   0.05583 =
        0.05262  -0.00315   0.00261  -0.00154
C17     1  -0.19496   0.12616   0.08037  11.00000   0.07255   0.08900 =
        0.07580  -0.02966   0.01221  -0.02007
AFIX  43
H17     2  -0.25497   0.11048   0.09715  11.00000  -1.20000
AFIX   0
C18     1  -0.16241   0.09549   0.02688  11.00000   0.09990   0.11322 =
        0.08772  -0.04894   0.01269  -0.01926
AFIX  43
H18     2  -0.20055   0.05902   0.00813  11.00000  -1.20000
AFIX   0
C19     1  -0.07498   0.11817   0.00137  11.00000   0.09931   0.11634 =
        0.06917  -0.02523   0.01836   0.00536
AFIX  43
H19     2  -0.05445   0.09797  -0.03510  11.00000  -1.20000
AFIX   0
C20     1  -0.01775   0.17078   0.02977  11.00000   0.07826   0.09508 =
        0.06641   0.00064   0.02173   0.00608
AFIX  43
H20     2   0.04250   0.18591   0.01290  11.00000  -1.20000
AFIX   0
C21     1  -0.04896   0.20157   0.08337  11.00000   0.06301   0.06595 =
        0.05997   0.00136   0.01245  -0.00053
AFIX  43
H21     2  -0.00931   0.23716   0.10246  11.00000  -1.20000
AFIX   0
C22     1  -0.03273   0.38793   0.22274  11.00000   0.04039   0.04437 =
        0.06221   0.00134   0.00099  -0.00278
C23     1  -0.07122   0.42764   0.27771  11.00000   0.05616   0.04490 =
        0.06019   0.00210  -0.00292   0.00331
C24     1  -0.01182   0.48118   0.30450  11.00000   0.07836   0.04786 =
        0.07525  -0.00296  -0.00242  -0.00615
AFIX  43
H24     2   0.05253   0.49125   0.28997  11.00000  -1.20000
AFIX   0
C25     1  -0.04710   0.51965   0.35243  11.00000   0.12158   0.05512 =
        0.07489  -0.01105  -0.00579  -0.00054
AFIX  43
H25     2  -0.00647   0.55564   0.36999  11.00000  -1.20000
AFIX   0
C26     1  -0.14121   0.50557   0.37452  11.00000   0.11603   0.06904 =
        0.06536  -0.00955   0.00055   0.02627
AFIX  43
H26     2  -0.16429   0.53168   0.40717  11.00000  -1.20000
AFIX   0
C27     1  -0.20152   0.45298   0.34853  11.00000   0.07884   0.09660 =
        0.07611  -0.00319   0.01318   0.01911
AFIX  43
H27     2  -0.26589   0.44345   0.36329  11.00000  -1.20000
AFIX   0
C28     1  -0.16639   0.41379   0.30000  11.00000   0.05911   0.07247 =
        0.07400  -0.01089   0.00586   0.00199
AFIX  43
H28     2  -0.20739   0.37797   0.28246  11.00000  -1.20000
AFIX   0
C29     1  -0.07092   0.42222   0.15994  11.00000   0.05145   0.04127 =
        0.06738   0.00533   0.00366  -0.00262
C30     1  -0.01576   0.41227   0.10839  11.00000   0.06972   0.09258 =
        0.08422   0.02892   0.02063   0.00920
AFIX  43
H30     2   0.04725   0.38855   0.11307  11.00000  -1.20000
AFIX   0
C31     1  -0.05172   0.43670   0.04972  11.00000   0.10492   0.11931 =
        0.08227   0.03458   0.02663   0.01015
AFIX  43
H31     2  -0.01355   0.42869   0.01540  11.00000  -1.20000
AFIX   0
C32     1  -0.14377   0.47276   0.04215  11.00000   0.11071   0.08889 =
        0.08220   0.02942  -0.00306   0.01281
AFIX  43
H32     2  -0.16798   0.48973   0.00290  11.00000  -1.20000
AFIX   0
C33     1  -0.19866   0.48329   0.09228  11.00000   0.09232   0.07517 =
        0.08650   0.00792  -0.00739   0.02812
AFIX  43
H33     2  -0.26103   0.50774   0.08751  11.00000  -1.20000
AFIX   0
C34     1  -0.16304   0.45806   0.15077  11.00000   0.07182   0.06718 =
        0.07315   0.00142   0.00028   0.01707
AFIX  43
H34     2  -0.20240   0.46554   0.18465  11.00000  -1.20000
AFIX   0
C35     1   0.33616   0.17487   0.32311  11.00000   0.04323   0.04627 =
        0.04644  -0.00480   0.00529  -0.00141
C36     1   0.28832   0.13614   0.27099  11.00000   0.06243   0.04799 =
        0.05975  -0.01355   0.00234  -0.00409
AFIX  43
H36     2   0.29649   0.08832   0.26995  11.00000  -1.20000
AFIX   0
C37     1   0.23226   0.16794   0.22399  11.00000   0.05853   0.06644 =
        0.05194  -0.01706  -0.00165  -0.00428
AFIX  43
H37     2   0.20128   0.14184   0.19096  11.00000  -1.20000
AFIX   0
C38     1   0.21892   0.24278   0.22370  11.00000   0.04078   0.06615 =
        0.04614  -0.00702   0.00343   0.00116
C39     1   0.26612   0.28024   0.27715  11.00000   0.04429   0.04998 =
        0.04844  -0.00357   0.00018   0.00207
AFIX  43
H39     2   0.25766   0.32803   0.27818  11.00000  -1.20000
AFIX   0
C40     1   0.32215   0.24941   0.32593  11.00000   0.03739   0.04424 =
        0.04470  -0.00432   0.00521  -0.00161
C41     1   0.36451   0.28580   0.38259  11.00000   0.04056   0.03956 =
        0.04474  -0.00250   0.00302  -0.00019
C42     1   0.41960   0.24989   0.42655  11.00000   0.04966   0.04079 =
        0.04608  -0.00284   0.00126  -0.00275
AFIX  43
H42     2   0.44233   0.27378   0.46292  11.00000  -1.20000
AFIX   0
C43     1   0.44927   0.17502   0.42407  11.00000   0.04922   0.04322 =
        0.04696   0.00014   0.00100   0.00255
C44     1   0.41610   0.13898   0.48339  11.00000   0.06594   0.04252 =
        0.05102   0.00117   0.00516   0.00003
C45     1   0.32105   0.15591   0.50432  11.00000   0.06631   0.07579 =
        0.06971   0.01314   0.01117  -0.00103
AFIX  43
H45     2   0.27688   0.18629   0.48121  11.00000  -1.20000
AFIX   0
C46     1   0.29118   0.12803   0.55934  11.00000   0.08610   0.10051 =
        0.07937   0.01566   0.02995  -0.00589
AFIX  43
H46     2   0.22721   0.13997   0.57342  11.00000  -1.20000
AFIX   0
C47     1   0.35550   0.08271   0.59340  11.00000   0.14123   0.08053 =
        0.07228   0.02415   0.03112  -0.00625
AFIX  43
H47     2   0.33551   0.06406   0.63065  11.00000  -1.20000
AFIX   0
C48     1   0.44876   0.06521   0.57232  11.00000   0.13817   0.08037 =
        0.08013   0.03337   0.02578   0.03061
AFIX  43
H48     2   0.49197   0.03403   0.59514  11.00000  -1.20000
AFIX   0
C49     1   0.48003   0.09304   0.51767  11.00000   0.10230   0.06406 =
        0.06736   0.01851   0.01913   0.02766
AFIX  43
H49     2   0.54414   0.08087   0.50391  11.00000  -1.20000
AFIX   0
C50     1   0.56779   0.17075   0.41784  11.00000   0.05156   0.06243 =
        0.04972   0.00340   0.00194   0.00585
C51     1   0.61449   0.12213   0.38369  11.00000   0.06731   0.08409 =
        0.09451  -0.02226   0.01350   0.00784
AFIX  43
H51     2   0.57368   0.08960   0.36093  11.00000  -1.20000
AFIX   0
C52     1   0.72154   0.12023   0.38223  11.00000   0.07146   0.12246 =
        0.09652  -0.01031   0.02369   0.02287
AFIX  43
H52     2   0.75135   0.08694   0.35791  11.00000  -1.20000
AFIX   0
C53     1   0.78316   0.16543   0.41520  11.00000   0.05326   0.16847 =
        0.08677  -0.00432   0.00933   0.01181
AFIX  43
H53     2   0.85527   0.16249   0.41553  11.00000  -1.20000
AFIX   0
C54     1   0.73802   0.21561   0.44809  11.00000   0.05681   0.20423 =
        0.18341  -0.09279   0.00395  -0.01138
AFIX  43
H54     2   0.77947   0.24842   0.47005  11.00000  -1.20000
AFIX   0
C55     1   0.63120   0.21838   0.44926  11.00000   0.05409   0.14708 =
        0.15570  -0.08088  -0.00031   0.00148
AFIX  43
H55     2   0.60167   0.25333   0.47187  11.00000  -1.20000
AFIX   0
C56     1   0.34107   0.36340   0.39203  11.00000   0.04346   0.04231 =
        0.05393  -0.00584  -0.00342   0.00442
C57     1   0.38370   0.38555   0.45831  11.00000   0.06535   0.04153 =
        0.05488  -0.00740  -0.00624   0.01052
C58     1   0.32296   0.37917   0.50760  11.00000   0.08086   0.13366 =
        0.05933  -0.01723   0.00388   0.02184
AFIX  43
H58     2   0.25405   0.36488   0.50039  11.00000  -1.20000
AFIX   0
C59     1   0.36414   0.39403   0.56867  11.00000   0.12588   0.17109 =
        0.06232  -0.02232   0.00745   0.04515
AFIX  43
H59     2   0.32234   0.38946   0.60183  11.00000  -1.20000
AFIX   0
C60     1   0.46436   0.41504   0.58012  11.00000   0.14443   0.09367 =
        0.07184  -0.02387  -0.03528   0.03422
AFIX  43
H60     2   0.49115   0.42485   0.62090  11.00000  -1.20000
AFIX   0
C61     1   0.52489   0.42161   0.53208  11.00000   0.11214   0.06061 =
        0.09144  -0.00224  -0.04342  -0.00629
AFIX  43
H61     2   0.59364   0.43604   0.53986  11.00000  -1.20000
AFIX   0
C62     1   0.48575   0.40712   0.47132  11.00000   0.08013   0.05279 =
        0.07235   0.00022  -0.02134  -0.00646
AFIX  43
H62     2   0.52858   0.41193   0.43869  11.00000  -1.20000
AFIX   0
C63     1   0.38751   0.40761   0.34228  11.00000   0.05250   0.04276 =
        0.05237  -0.00328  -0.00629  -0.00268
C64     1   0.47912   0.38965   0.31753  11.00000   0.05822   0.05664 =
        0.07906   0.01083   0.00501  -0.00003
AFIX  43
H64     2   0.51340   0.34926   0.33100  11.00000  -1.20000
AFIX   0
C65     1   0.52100   0.43078   0.27290  11.00000   0.07077   0.08597 =
        0.08383   0.01153   0.01254  -0.01216
AFIX  43
H65     2   0.58237   0.41766   0.25616  11.00000  -1.20000
AFIX   0
C66     1   0.47154   0.49106   0.25345  11.00000   0.10409   0.07682 =
        0.06900   0.02045  -0.00282  -0.02454
AFIX  43
H66     2   0.49992   0.51934   0.22407  11.00000  -1.20000
AFIX   0
C67     1   0.38076   0.50911   0.27744  11.00000   0.10503   0.05670 =
        0.07665   0.01675  -0.01018   0.00006
AFIX  43
H67     2   0.34706   0.54970   0.26398  11.00000  -1.20000
AFIX   0
C68     1   0.33808   0.46814   0.32137  11.00000   0.07499   0.04949 =
        0.06583   0.00192  -0.00676   0.00733
AFIX  43
H68     2   0.27580   0.48113   0.33708  11.00000  -1.20000
HKLF      4
REM   LU29 - P 21/c
REM R1 =  0.0455 for   6344 Fo > 4sig(Fo)  and  0.0770 for all  10049 data
REM    689 parameters refined using      0 restraints
END
WGHT      0.0672      0.0000
REM Highest difference peak  0.138,  deepest hole -0.180,  1-sigma level  0.036
Q1      0  -0.00600   0.49250   0.08530  11.00000   0.05000   0.14000 =
        0.00000   0.00000   0.00000   0.00000
Q2      0   0.03390   0.44420   0.13730  11.00000   0.05000   0.13000 =
        0.00000   0.00000   0.00000   0.00000
Q3      0   0.43720   0.15510   0.45680  11.00000   0.05000   0.13000 =
        0.00000   0.00000   0.00000   0.00000
Q4      0   0.27160   0.33940   0.49950  11.00000   0.05000   0.12000 =
        0.00000   0.00000   0.00000   0.00000
Q5      0   0.79320   0.20330   0.51510  11.00000   0.05000   0.12000 =
        0.00000   0.00000   0.00000   0.00000
Q6      0   0.61520   0.17520   0.47090  11.00000   0.05000   0.12000 =
        0.00000   0.00000   0.00000   0.00000
Q7      0   0.30510   0.35450   0.57900  11.00000   0.05000   0.12000 =
        0.00000   0.00000   0.00000   0.00000
Q8      0   0.71790   0.15720   0.47500  11.00000   0.05000   0.12000 =
        0.00000   0.00000   0.00000   0.00000
Q9      0   0.75810   0.12390   0.32990  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q10     0   0.55990   0.11190   0.32060  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q11     0   0.17930   0.20400   0.06790  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q12     0  -0.54130   0.17920   0.30570  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q13     0   0.04860   0.12260  -0.05830  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q14     0  -0.15870   0.19720   0.13700  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q15     0   0.23840   0.33950   0.59520  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q16     0  -0.57940   0.28910   0.20870  11.00000   0.05000   0.11000 =
        0.00000   0.00000   0.00000   0.00000
Q17     0   0.58740   0.10310   0.50390  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q18     0   0.82050   0.00780   0.32140  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q19     0  -0.46230   0.16400   0.28530  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q20     0   0.15550   0.43270   0.49270  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q21     0  -0.19870   0.00150   0.03270  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q22     0   0.82300   0.18650   0.54330  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q23     0   0.61470   0.22290   0.51560  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q24     0   0.37240   0.38700   0.42560  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
Q25     0  -0.26510   0.22580   0.27660  11.00000   0.05000   0.10000 =
        0.00000   0.00000   0.00000   0.00000
;
#=== END OF CIF


