# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_hy76
_database_code_depnum_ccdc_archive 'CCDC 1471736'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C94 H146 Li6 N2 O16, 2(C4 O), C4 H6 O, C2, 2(C H2)'
_chemical_formula_sum            'C110 H156 Li6 N2 O19'
_chemical_formula_weight         1852.01

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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'
'-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                   17.2206(6)
_cell_length_b                   26.5314(12)
_cell_length_c                   26.9480(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.886(4)
_cell_angle_gamma                90.00
_cell_volume                     11952.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6888
_cell_measurement_theta_min      3.1440
_cell_measurement_theta_max      27.4780

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4000
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26990
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10504
_reflns_number_gt                6994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0100P)²+66.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10504
_refine_ls_number_parameters     758
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_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
Li1 Li 0.2261(3) 0.1149(2) 0.1546(2) 0.0332(13) Uani 1 1 d . B .
Li2 Li 0.3240(3) 0.1168(2) 0.1020(2) 0.0391(14) Uani 1 1 d . B .
Li3 Li -0.0709(4) 0.1173(3) 0.2151(3) 0.0514(17) Uani 1 1 d . . .
O1 O 0.27633(13) 0.06146(9) 0.12576(9) 0.0361(6) Uani 1 1 d . . .
O2 O 0.27924(13) 0.17030(9) 0.13189(9) 0.0347(6) Uani 1 1 d . . .
O3 O 0.16424(13) 0.11382(10) 0.20426(9) 0.0394(6) Uani 1 1 d . B .
O4 O 0.03842(14) 0.11695(11) 0.21157(9) 0.0480(7) Uani 1 1 d . . .
O5 O 0.44352(14) 0.11545(12) 0.12394(11) 0.0556(8) Uani 1 1 d . . .
O6 O 0.31291(17) 0.12924(12) 0.02848(10) 0.0575(8) Uani 1 1 d . . .
O7 O -0.13411(18) 0.05787(17) 0.18720(15) 0.0829(12) Uani 1 1 d . C .
O8 O -0.1307(2) 0.17694(15) 0.18701(15) 0.0881(12) Uani 1 1 d . C .
N1 N 0.12077(15) 0.11747(11) 0.09949(10) 0.0298(6) Uani 1 1 d . . .
C1 C 0.2277(2) 0.02252(13) 0.12613(13) 0.0330(8) Uani 1 1 d . . .
C2 C 0.2535(2) -0.02236(14) 0.15368(14) 0.0372(8) Uani 1 1 d . . .
C3 C 0.1980(2) -0.06011(15) 0.15353(16) 0.0474(10) Uani 1 1 d . . .
H3A H 0.2153 -0.0891 0.1723 0.057 Uiso 1 1 calc R . .
C4 C 0.1179(2) -0.05758(16) 0.12712(16) 0.0491(10) Uani 1 1 d . A .
C5 C 0.0939(2) -0.01342(14) 0.09985(14) 0.0423(9) Uani 1 1 d . . .
H5A H 0.0408 -0.0102 0.0819 0.051 Uiso 1 1 calc R . .
C6 C 0.1463(2) 0.02584(13) 0.09858(13) 0.0340(8) Uani 1 1 d . . .
C7 C 0.1190(2) 0.07218(13) 0.06744(13) 0.0340(8) Uani 1 1 d . . .
H7A H 0.1532 0.0776 0.0441 0.041 Uiso 1 1 calc R . .
H7B H 0.0649 0.0670 0.0472 0.041 Uiso 1 1 calc R . .
C8 C 0.1231(2) 0.16461(13) 0.07051(12) 0.0318(8) Uani 1 1 d . . .
H8A H 0.0698 0.1717 0.0498 0.038 Uiso 1 1 calc R . .
H8B H 0.1581 0.1598 0.0475 0.038 Uiso 1 1 calc R . .
C9 C 0.15182(19) 0.20915(13) 0.10418(13) 0.0316(8) Uani 1 1 d . . .
C10 C 0.1013(2) 0.24903(14) 0.10633(13) 0.0357(8) Uani 1 1 d . . .
H10A H 0.0486 0.2474 0.0873 0.043 Uiso 1 1 calc R . .
C11 C 0.1265(2) 0.29187(14) 0.13612(13) 0.0377(8) Uani 1 1 d . . .
C12 C 0.2061(2) 0.29252(14) 0.16305(13) 0.0372(8) Uani 1 1 d . . .
H12A H 0.2245 0.3207 0.1830 0.045 Uiso 1 1 calc R . .
C13 C 0.2601(2) 0.25375(14) 0.16209(13) 0.0349(8) Uani 1 1 d . . .
C14 C 0.23295(19) 0.20992(13) 0.13298(13) 0.0306(8) Uani 1 1 d . . .
C15 C 0.05897(18) 0.11729(15) 0.12820(12) 0.0343(8) Uani 1 1 d . . .
H15A H 0.0248 0.0882 0.1179 0.041 Uiso 1 1 calc R . .
H15B H 0.0262 0.1472 0.1192 0.041 Uiso 1 1 calc R . .
C16 C 0.09080(19) 0.11598(14) 0.18534(13) 0.0355(8) Uani 1 1 d . . .
C17 C 0.3406(2) -0.02841(15) 0.18333(15) 0.0438(9) Uani 1 1 d . . .
C18 C 0.3613(2) 0.01148(17) 0.22509(15) 0.0546(11) Uani 1 1 d . . .
H18A H 0.3266 0.0079 0.2479 0.082 Uiso 1 1 calc R . .
H18B H 0.3545 0.0444 0.2099 0.082 Uiso 1 1 calc R . .
H18C H 0.4159 0.0073 0.2438 0.082 Uiso 1 1 calc R . .
C19 C 0.3575(3) -0.08011(17) 0.2090(2) 0.0669(14) Uani 1 1 d . . .
H19A H 0.3239 -0.0848 0.2325 0.100 Uiso 1 1 calc R . .
H19B H 0.4126 -0.0819 0.2273 0.100 Uiso 1 1 calc R . .
H19C H 0.3464 -0.1060 0.1835 0.100 Uiso 1 1 calc R . .
C20 C 0.3962(2) -0.02323(17) 0.14695(17) 0.0532(11) Uani 1 1 d . . .
H20A H 0.3881 0.0091 0.1304 0.080 Uiso 1 1 calc R . .
H20B H 0.3846 -0.0494 0.1217 0.080 Uiso 1 1 calc R . .
H20C H 0.4508 -0.0261 0.1660 0.080 Uiso 1 1 calc R . .
C21 C 0.0593(3) -0.10032(19) 0.1300(2) 0.0733(16) Uani 1 1 d . . .
C22 C 0.0422(6) -0.0938(3) 0.1905(4) 0.074(3) Uani 0.60 1 d P A 2
H22A H 0.0922 -0.0891 0.2150 0.112 Uiso 0.60 1 calc PR A 2
H22B H 0.0164 -0.1236 0.1990 0.112 Uiso 0.60 1 calc PR A 2
H22C H 0.0084 -0.0651 0.1910 0.112 Uiso 0.60 1 calc PR A 2
C23 C -0.0202(9) -0.0928(6) 0.0992(6) 0.079(5) Uani 0.40 1 d P A 2
H23A H -0.0199 -0.0956 0.0637 0.118 Uiso 0.40 1 calc PR A 2
H23B H -0.0386 -0.0598 0.1057 0.118 Uiso 0.40 1 calc PR A 2
H23C H -0.0552 -0.1178 0.1076 0.118 Uiso 0.40 1 calc PR A 2
C22' C 0.0001(11) -0.0874(7) 0.1528(7) 0.097(6) Uani 0.40 1 d P A 1
H22D H -0.0472 -0.0789 0.1272 0.146 Uiso 0.40 1 calc PR A 1
H22E H 0.0167 -0.0589 0.1748 0.146 Uiso 0.40 1 calc PR A 1
H22F H -0.0112 -0.1153 0.1727 0.146 Uiso 0.40 1 calc PR A 1
C23' C 0.0054(7) -0.1108(4) 0.0693(4) 0.101(4) Uani 0.60 1 d P A 1
H23D H 0.0408 -0.1125 0.0468 0.152 Uiso 0.60 1 calc PR A 1
H23E H -0.0321 -0.0838 0.0589 0.152 Uiso 0.60 1 calc PR A 1
H23F H -0.0231 -0.1421 0.0680 0.152 Uiso 0.60 1 calc PR A 1
C24 C 0.0984(3) -0.15071(18) 0.1363(2) 0.0852(17) Uani 1 1 d . A .
H24A H 0.1115 -0.1603 0.1050 0.128 Uiso 1 1 calc R . .
H24B H 0.0625 -0.1751 0.1449 0.128 Uiso 1 1 calc R . .
H24C H 0.1463 -0.1492 0.1632 0.128 Uiso 1 1 calc R . .
C25 C 0.0696(2) 0.33455(15) 0.14249(16) 0.0471(10) Uani 1 1 d . . .
C26 C 0.0478(3) 0.32794(17) 0.19405(18) 0.0625(13) Uani 1 1 d . . .
H26A H 0.0229 0.2957 0.1950 0.094 Uiso 1 1 calc R . .
H26B H 0.0116 0.3542 0.1983 0.094 Uiso 1 1 calc R . .
H26C H 0.0955 0.3298 0.2211 0.094 Uiso 1 1 calc R . .
C27 C -0.0074(3) 0.33356(18) 0.1006(2) 0.0744(16) Uani 1 1 d . . .
H27A H -0.0325 0.3012 0.1002 0.112 Uiso 1 1 calc R . .
H27B H 0.0046 0.3396 0.0681 0.112 Uiso 1 1 calc R . .
H27C H -0.0429 0.3593 0.1071 0.112 Uiso 1 1 calc R . .
C28 C 0.1088(3) 0.38638(16) 0.14277(19) 0.0637(12) Uani 1 1 d . . .
H28A H 0.1228 0.3917 0.1108 0.096 Uiso 1 1 calc R . .
H28B H 0.1562 0.3879 0.1701 0.096 Uiso 1 1 calc R . .
H28C H 0.0720 0.4121 0.1476 0.096 Uiso 1 1 calc R . .
C29 C 0.3483(2) 0.25796(15) 0.19149(14) 0.0407(9) Uani 1 1 d . . .
C30 C 0.3668(2) 0.30849(17) 0.21906(18) 0.0616(13) Uani 1 1 d . . .
H30A H 0.3338 0.3124 0.2429 0.092 Uiso 1 1 calc R . .
H30B H 0.3560 0.3354 0.1945 0.092 Uiso 1 1 calc R . .
H30C H 0.4221 0.3094 0.2370 0.092 Uiso 1 1 calc R . .
C31 C 0.3681(2) 0.21624(17) 0.23237(15) 0.0525(11) Uani 1 1 d . . .
H31A H 0.3341 0.2197 0.2557 0.079 Uiso 1 1 calc R . .
H31B H 0.4230 0.2191 0.2508 0.079 Uiso 1 1 calc R . .
H31C H 0.3595 0.1838 0.2161 0.079 Uiso 1 1 calc R . .
C32 C 0.4024(2) 0.25314(16) 0.15411(16) 0.0487(10) Uani 1 1 d . . .
H32A H 0.3898 0.2794 0.1289 0.073 Uiso 1 1 calc R . .
H32B H 0.3940 0.2209 0.1375 0.073 Uiso 1 1 calc R . .
H32C H 0.4573 0.2561 0.1725 0.073 Uiso 1 1 calc R . .
C33 C 0.4904(2) 0.1149(2) 0.17534(17) 0.0649(13) Uani 1 1 d . B .
H33A H 0.4742 0.0873 0.1941 0.078 Uiso 1 1 calc R . .
H33B H 0.4835 0.1462 0.1924 0.078 Uiso 1 1 calc R . .
C34 C 0.5760(3) 0.1087(3) 0.1731(2) 0.0868(18) Uani 1 1 d . . .
C35 C 0.5679(5) 0.0760(5) 0.1269(4) 0.110(4) Uani 0.60 1 d P B 2
H35A H 0.5686 0.0407 0.1364 0.132 Uiso 0.60 1 calc PR B 2
H35B H 0.6115 0.0821 0.1106 0.132 Uiso 0.60 1 calc PR B 2
C36 C 0.4860(4) 0.0899(4) 0.0898(3) 0.078(3) Uani 0.60 1 d P B 2
H36A H 0.4934 0.1121 0.0628 0.094 Uiso 0.60 1 calc PR B 2
H36B H 0.4575 0.0599 0.0748 0.094 Uiso 0.60 1 calc PR B 2
C35' C 0.5821(6) 0.1397(7) 0.1356(6) 0.087(5) Uani 0.40 1 d P B 1
H35C H 0.6198 0.1266 0.1172 0.105 Uiso 0.40 1 calc PR B 1
H35D H 0.6004 0.1727 0.1491 0.105 Uiso 0.40 1 calc PR B 1
C36' C 0.4974(5) 0.1434(5) 0.0997(4) 0.054(3) Uani 0.40 1 d P B 1
H36C H 0.4809 0.1784 0.0949 0.064 Uiso 0.40 1 calc PR B 1
H36D H 0.4971 0.1290 0.0666 0.064 Uiso 0.40 1 calc PR B 1
C37 C 0.2883(4) 0.0989(2) -0.0157(2) 0.0855(17) Uani 1 1 d . B .
H37A H 0.2615 0.0688 -0.0081 0.103 Uiso 1 1 calc R . .
H37B H 0.3340 0.0890 -0.0287 0.103 Uiso 1 1 calc R . .
C38 C 0.2327(3) 0.1307(3) -0.0535(2) 0.095(2) Uani 1 1 d . . .
H38A H 0.2428 0.1266 -0.0872 0.114 Uiso 1 1 calc R B .
H38B H 0.1777 0.1213 -0.0552 0.114 Uiso 1 1 calc R . .
C39 C 0.2475(3) 0.1835(2) -0.03599(19) 0.0798(16) Uani 1 1 d . B .
H39A H 0.2629 0.2041 -0.0618 0.096 Uiso 1 1 calc R . .
H39B H 0.2002 0.1981 -0.0280 0.096 Uiso 1 1 calc R . .
C40 C 0.3134(3) 0.1798(2) 0.0103(2) 0.0841(18) Uani 1 1 d . B .
H40A H 0.3641 0.1872 0.0022 0.101 Uiso 1 1 calc R . .
H40B H 0.3054 0.2035 0.0360 0.101 Uiso 1 1 calc R . .
C41 C -0.1262(8) 0.0080(5) 0.2235(5) 0.069(3) Uani 0.50 1 d P C 2
H41A H -0.0721 -0.0052 0.2310 0.083 Uiso 0.50 1 calc PR C 2
H41B H -0.1403 0.0158 0.2554 0.083 Uiso 0.50 1 calc PR C 2
C41' C -0.1015(10) 0.0194(7) 0.1958(10) 0.151(10) Uani 0.50 1 d P C 1
H41C H -0.0637 0.0201 0.2289 0.182 Uiso 0.50 1 calc PR C 1
H41D H -0.0729 0.0114 0.1698 0.182 Uiso 0.50 1 calc PR C 1
C42 C -0.1793(4) -0.0261(3) 0.1953(4) 0.134(3) Uani 1 1 d . . .
H42A H -0.1800 -0.0569 0.2117 0.161 Uiso 1 1 calc R C 1
C43 C -0.2411(4) 0.0028(3) 0.1594(3) 0.116(3) Uani 1 1 d . C .
H43A H -0.2936 -0.0041 0.1651 0.140 Uiso 1 1 calc R . .
H43B H -0.2415 -0.0058 0.1243 0.140 Uiso 1 1 calc R . .
C44 C -0.2190(3) 0.0580(3) 0.1700(2) 0.094(2) Uani 1 1 d . . .
H44A H -0.2361 0.0780 0.1392 0.113 Uiso 1 1 calc R C .
H44B H -0.2435 0.0714 0.1961 0.113 Uiso 1 1 calc R . .
C45 C -0.2119(6) 0.1810(5) 0.1840(6) 0.072(4) Uani 0.40 1 d P C 2
H45A H -0.2271 0.1646 0.2124 0.087 Uiso 0.40 1 calc PR C 2
H45B H -0.2441 0.1683 0.1519 0.087 Uiso 0.40 1 calc PR C 2
C46 C -0.2157(11) 0.2384(7) 0.1874(12) 0.095(8) Uani 0.50 1 d P C 2
H46A H -0.2695 0.2503 0.1726 0.114 Uiso 0.50 1 calc PR C 2
H46B H -0.2003 0.2492 0.2228 0.114 Uiso 0.50 1 calc PR C 2
C47 C -0.1594(7) 0.2589(4) 0.1587(6) 0.099(4) Uani 0.70 1 d P C 2
H47A H -0.1296 0.2875 0.1759 0.119 Uiso 0.70 1 calc PR C 2
H47B H -0.1864 0.2683 0.1241 0.119 Uiso 0.70 1 calc PR C 2
C48 C -0.1059(8) 0.2125(4) 0.1597(7) 0.163(7) Uani 0.70 1 d P C 2
H48A H -0.1095 0.2006 0.1252 0.195 Uiso 0.70 1 calc PR C 2
H48B H -0.0506 0.2211 0.1751 0.195 Uiso 0.70 1 calc PR C 2
C45' C -0.1620(8) 0.2131(4) 0.2247(4) 0.107(4) Uani 0.60 1 d P C 1
H45C H -0.2020 0.1961 0.2387 0.128 Uiso 0.60 1 calc PR C 1
H45D H -0.1182 0.2234 0.2527 0.128 Uiso 0.60 1 calc PR C 1
C46' C -0.1970(19) 0.2569(9) 0.1943(8) 0.130(11) Uani 0.50 1 d P C 1
H46C H -0.2489 0.2652 0.2002 0.156 Uiso 0.50 1 calc PR C 1
H46D H -0.1623 0.2861 0.2024 0.156 Uiso 0.50 1 calc PR C 1
C47' C -0.204(3) 0.2412(11) 0.1425(13) 0.151(18) Uani 0.30 1 d P C 1
H47C H -0.2577 0.2283 0.1281 0.182 Uiso 0.30 1 calc PR C 1
H47D H -0.1947 0.2694 0.1218 0.182 Uiso 0.30 1 calc PR C 1
C48' C -0.1480(10) 0.2039(8) 0.1436(7) 0.059(5) Uani 0.30 1 d PU C 1
H48C H -0.1674 0.1812 0.1151 0.071 Uiso 0.30 1 calc PR C 1
H48D H -0.0992 0.2193 0.1389 0.071 Uiso 0.30 1 calc PR C 1
C49 C 0.2183(12) -0.1054(8) -0.0014(13) 0.269(19) Uani 0.50 1 d P . .
H49A H 0.2142 -0.1255 0.0279 0.322 Uiso 0.50 1 calc PR . .
H49B H 0.2498 -0.1233 -0.0211 0.322 Uiso 0.50 1 calc PR . .
O9 O 0.2465(8) -0.0612(9) 0.0116(5) 0.236(10) Uani 0.50 1 d P . .
C50 C 0.1468(7) -0.0443(6) -0.0368(5) 0.091(4) Uani 0.50 1 d P . .
H50A H 0.1248 -0.0274 -0.0113 0.109 Uiso 0.50 1 calc PR . .
H50B H 0.1152 -0.0349 -0.0704 0.109 Uiso 0.50 1 calc PR . .
C51 C 0.1441(7) -0.0918(7) -0.0310(6) 0.130(6) Uani 0.50 1 d P . .
H51A H 0.1335 -0.1088 -0.0639 0.157 Uiso 0.50 1 calc PR . .
H51B H 0.1024 -0.1007 -0.0140 0.157 Uiso 0.50 1 calc PR . .
C52 C 0.2262(10) -0.0297(5) -0.0316(6) 0.114(5) Uani 0.50 1 d P . .
C61 C 0.5607(11) 0.0090(12) 0.0284(10) 0.230(13) Uani 0.50 1 d P . .
C55 C 0.5072(13) 0.0308(7) -0.0255(7) 0.148(8) Uani 0.50 1 d P . .
C62 C -0.207(3) 0.247(2) -0.026(2) 0.35(2) Uani 0.50 1 d PU . .
C54 C -0.143(2) 0.2425(8) 0.0290(9) 0.179(10) Uani 0.50 1 d P . .
O10 O -0.0954(7) 0.2386(5) -0.0120(5) 0.287(6) Uani 1 1 d U . .
C58 C -0.1815(16) 0.2848(9) 0.0082(12) 0.180(9) Uani 0.50 1 d PU . .
C62' C -0.0540(9) 0.2816(5) -0.0775(5) 0.113(5) Uani 0.50 1 d P . .
C53' C -0.0287(9) 0.2499(5) -0.0322(4) 0.099(5) Uani 0.50 1 d P . .
C70 C -0.1395(8) 0.3007(5) -0.0319(5) 0.182(4) Uani 1 1 d U . .
C53 C -0.1048(10) 0.3153(5) -0.0625(8) 0.129(7) Uani 0.50 1 d P . .


_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
Li1 O3 1.900(6) . ?
Li1 O2 1.908(6) . ?
Li1 O1 1.920(6) . ?
Li1 N1 2.051(6) . ?
Li1 Li2 2.451(8) . ?
Li1 C1 2.571(7) . ?
Li1 C14 2.596(7) . ?
Li1 C16 2.653(6) . ?
Li2 O1 1.869(7) . ?
Li2 O2 1.887(7) . ?
Li2 O6 1.971(6) . ?
Li2 O5 2.001(6) . ?
Li3 O4 1.908(6) . ?
Li3 O4 1.921(7) 2 ?
Li3 O8 1.939(8) . ?
Li3 O7 1.961(9) . ?
Li3 C41' 2.68(2) . ?
Li3 Li3 2.703(13) 2 ?
Li3 C16 2.785(7) 2 ?
O1 C1 1.331(4) . ?
O2 C14 1.324(4) . ?
O3 C16 1.246(4) . ?
O4 C16 1.273(4) . ?
O4 Li3 1.921(7) 2 ?
O5 C33 1.426(5) . ?
O5 C36' 1.459(10) . ?
O5 C36 1.471(9) . ?
O6 C37 1.415(6) . ?
O6 C40 1.429(6) . ?
O7 C41' 1.161(18) . ?
O7 C44 1.424(5) . ?
O7 C41 1.632(13) . ?
O8 C48 1.329(11) . ?
O8 C48' 1.34(2) . ?
O8 C45 1.385(11) . ?
O8 C45' 1.583(9) . ?
N1 C15 1.458(4) . ?
N1 C7 1.476(4) . ?
N1 C8 1.480(4) . ?
C1 C2 1.417(5) . ?
C1 C6 1.424(5) . ?
C2 C3 1.384(5) . ?
C2 C17 1.529(5) . ?
C3 C4 1.393(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C21 1.533(6) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.499(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.500(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.380(5) . ?
C9 C14 1.426(4) . ?
C10 C11 1.399(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(5) . ?
C11 C25 1.534(5) . ?
C12 C13 1.391(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.418(5) . ?
C13 C29 1.539(5) . ?
C15 C16 1.506(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 Li3 2.785(7) 2 ?
C17 C18 1.524(6) . ?
C17 C19 1.533(5) . ?
C17 C20 1.533(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22' 1.354(15) . ?
C21 C23 1.433(15) . ?
C21 C24 1.488(7) . ?
C21 C23' 1.699(11) . ?
C21 C22 1.733(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.521(6) . ?
C25 C28 1.532(6) . ?
C25 C26 1.533(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.529(5) . ?
C29 C32 1.533(5) . ?
C29 C31 1.541(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.500(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35' 1.326(14) . ?
C34 C35 1.497(13) . ?
C35 C36 1.563(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35' C36' 1.547(15) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37 C38 1.483(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.482(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.474(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.378(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41' C42 1.801(17) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C42 C43 1.471(9) . ?
C42 H42A 0.9300 . ?
C43 C44 1.522(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.53(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.48(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.533(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C45' C46' 1.47(2) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C46' C47' 1.43(4) . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C47' C48' 1.38(4) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?
C49 O9 1.28(2) . ?
C49 C51 1.38(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O9 C52 1.41(2) . ?
C50 C51 1.273(17) . ?
C50 C52 1.395(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C61 C55 1.56(3) 5_655 ?
C61 C55 1.63(2) . ?
C55 C61 1.56(3) 5_655 ?
C62 C58 1.37(4) . ?
C62 C54 1.63(5) . ?
C62 C70 1.88(5) . ?
C62 O10 1.88(4) . ?
C54 C58 1.35(3) . ?
C54 O10 1.54(2) . ?
O10 C53' 1.415(16) . ?
O10 C70 1.840(15) . ?
C58 C70 1.50(3) . ?
C62' C53 1.377(18) . ?
C62' C53' 1.460(17) . ?
C70 C53 1.194(16) . ?

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
O3 Li1 O2 129.1(4) . . ?
O3 Li1 O1 131.0(3) . . ?
O2 Li1 O1 98.1(3) . . ?
O3 Li1 N1 87.9(2) . . ?
O2 Li1 N1 98.7(3) . . ?
O1 Li1 N1 97.9(3) . . ?
O3 Li1 Li2 171.0(3) . . ?
O2 Li1 Li2 49.4(2) . . ?
O1 Li1 Li2 48.8(2) . . ?
N1 Li1 Li2 101.1(3) . . ?
O3 Li1 C1 104.1(3) . . ?
O2 Li1 C1 126.7(3) . . ?
O1 Li1 C1 30.29(14) . . ?
N1 Li1 C1 83.5(2) . . ?
Li2 Li1 C1 77.8(2) . . ?
O3 Li1 C14 103.7(3) . . ?
O2 Li1 C14 29.44(13) . . ?
O1 Li1 C14 125.3(3) . . ?
N1 Li1 C14 83.4(2) . . ?
Li2 Li1 C14 77.1(2) . . ?
C1 Li1 C14 148.7(3) . . ?
O3 Li1 C16 25.55(12) . . ?
O2 Li1 C16 128.1(3) . . ?
O1 Li1 C16 130.5(3) . . ?
N1 Li1 C16 62.34(17) . . ?
Li2 Li1 C16 163.4(3) . . ?
C1 Li1 C16 100.2(2) . . ?
C14 Li1 C16 98.7(2) . . ?
O1 Li2 O2 100.7(3) . . ?
O1 Li2 O6 122.1(4) . . ?
O2 Li2 O6 110.6(3) . . ?
O1 Li2 O5 113.0(3) . . ?
O2 Li2 O5 112.6(3) . . ?
O6 Li2 O5 98.3(3) . . ?
O1 Li2 Li1 50.6(2) . . ?
O2 Li2 Li1 50.1(2) . . ?
O6 Li2 Li1 132.1(3) . . ?
O5 Li2 Li1 129.1(3) . . ?
O4 Li3 O4 90.2(3) . 2 ?
O4 Li3 O8 115.0(4) . . ?
O4 Li3 O8 113.7(4) 2 . ?
O4 Li3 O7 116.1(4) . . ?
O4 Li3 O7 112.8(4) 2 . ?
O8 Li3 O7 108.2(3) . . ?
O4 Li3 C41' 97.8(5) . . ?
O4 Li3 C41' 101.0(6) 2 . ?
O8 Li3 C41' 130.9(5) . . ?
O7 Li3 C41' 23.0(4) . . ?
O4 Li3 Li3 45.3(2) . 2 ?
O4 Li3 Li3 44.9(2) 2 2 ?
O8 Li3 Li3 125.3(2) . 2 ?
O7 Li3 Li3 126.3(2) . 2 ?
C41' Li3 Li3 103.8(4) . 2 ?
O4 Li3 C16 113.5(3) . 2 ?
O4 Li3 C16 23.29(13) 2 2 ?
O8 Li3 C16 102.1(3) . 2 ?
O7 Li3 C16 100.0(3) . 2 ?
C41' Li3 C16 96.4(6) . 2 ?
Li3 Li3 C16 68.2(3) 2 2 ?
C1 O1 Li2 160.2(3) . . ?
C1 O1 Li1 103.0(3) . . ?
Li2 O1 Li1 80.6(3) . . ?
C14 O2 Li2 156.5(3) . . ?
C14 O2 Li1 105.5(3) . . ?
Li2 O2 Li1 80.5(3) . . ?
C16 O3 Li1 113.4(3) . . ?
C16 O4 Li3 150.1(3) . . ?
C16 O4 Li3 120.1(3) . 2 ?
Li3 O4 Li3 89.8(3) . 2 ?
C33 O5 C36' 99.6(5) . . ?
C33 O5 C36 110.6(4) . . ?
C36' O5 C36 59.3(6) . . ?
C33 O5 Li2 126.2(3) . . ?
C36' O5 Li2 125.3(5) . . ?
C36 O5 Li2 117.0(4) . . ?
C37 O6 C40 105.6(4) . . ?
C37 O6 Li2 133.4(4) . . ?
C40 O6 Li2 119.7(4) . . ?
C41' O7 C44 118.5(9) . . ?
C41' O7 C41 37.0(14) . . ?
C44 O7 C41 97.4(6) . . ?
C41' O7 Li3 115.7(9) . . ?
C44 O7 Li3 123.7(4) . . ?
C41 O7 Li3 117.7(6) . . ?
C48 O8 C48' 34.2(9) . . ?
C48 O8 C45 111.5(8) . . ?
C48' O8 C45 84.1(10) . . ?
C48 O8 C45' 97.4(7) . . ?
C48' O8 C45' 101.5(10) . . ?
C45 O8 C45' 59.7(8) . . ?
C48 O8 Li3 125.7(6) . . ?
C48' O8 Li3 139.5(9) . . ?
C45 O8 Li3 121.4(6) . . ?
C45' O8 Li3 118.3(5) . . ?
C15 N1 C7 113.1(3) . . ?
C15 N1 C8 113.5(3) . . ?
C7 N1 C8 112.2(2) . . ?
C15 N1 Li1 104.3(2) . . ?
C7 N1 Li1 106.7(3) . . ?
C8 N1 Li1 106.2(3) . . ?
O1 C1 C2 122.5(3) . . ?
O1 C1 C6 119.4(3) . . ?
C2 C1 C6 118.1(3) . . ?
O1 C1 Li1 46.70(19) . . ?
C2 C1 Li1 132.0(3) . . ?
C6 C1 Li1 90.9(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C17 121.0(3) . . ?
C1 C2 C17 120.4(3) . . ?
C2 C3 C4 124.4(4) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 C21 122.2(4) . . ?
C3 C4 C21 121.5(4) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 118.7(3) . . ?
N1 C7 C6 112.4(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 113.2(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 120.7(3) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 118.6(3) . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C12 C11 C10 116.2(3) . . ?
C12 C11 C25 120.6(3) . . ?
C10 C11 C25 123.0(3) . . ?
C11 C12 C13 124.2(3) . . ?
C11 C12 H12A 117.9 . . ?
C13 C12 H12A 117.9 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 C29 121.2(3) . . ?
C14 C13 C29 119.9(3) . . ?
O2 C14 C13 122.9(3) . . ?
O2 C14 C9 119.5(3) . . ?
C13 C14 C9 117.6(3) . . ?
O2 C14 Li1 45.10(19) . . ?
C13 C14 Li1 134.3(3) . . ?
C9 C14 Li1 91.0(2) . . ?
N1 C15 C16 114.2(3) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O3 C16 O4 124.0(3) . . ?
O3 C16 C15 120.3(3) . . ?
O4 C16 C15 115.8(3) . . ?
O3 C16 Li1 41.10(19) . . ?
O4 C16 Li1 165.0(3) . . ?
C15 C16 Li1 79.2(2) . . ?
O3 C16 Li3 87.3(2) . 2 ?
O4 C16 Li3 36.6(2) . 2 ?
C15 C16 Li3 152.4(3) . 2 ?
Li1 C16 Li3 128.4(2) . 2 ?
C18 C17 C2 109.9(3) . . ?
C18 C17 C19 107.6(4) . . ?
C2 C17 C19 112.7(3) . . ?
C18 C17 C20 109.8(3) . . ?
C2 C17 C20 110.0(3) . . ?
C19 C17 C20 106.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22' C21 C23 60.7(10) . . ?
C22' C21 C24 123.0(9) . . ?
C23 C21 C24 122.3(8) . . ?
C22' C21 C4 114.4(8) . . ?
C23 C21 C4 114.6(7) . . ?
C24 C21 C4 112.6(4) . . ?
C22' C21 C23' 100.4(10) . . ?
C23 C21 C23' 40.6(8) . . ?
C24 C21 C23' 95.2(6) . . ?
C4 C21 C23' 106.6(5) . . ?
C22' C21 C22 39.8(9) . . ?
C23 C21 C22 100.2(8) . . ?
C24 C21 C22 99.0(5) . . ?
C4 C21 C22 103.7(5) . . ?
C23' C21 C22 138.2(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21 C23' H23D 109.5 . . ?
C21 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.9(4) . . ?
C27 C25 C26 108.2(4) . . ?
C28 C25 C26 107.6(4) . . ?
C27 C25 C11 111.8(3) . . ?
C28 C25 C11 111.7(3) . . ?
C26 C25 C11 108.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 107.7(3) . . ?
C30 C29 C13 112.2(3) . . ?
C32 C29 C13 109.6(3) . . ?
C30 C29 C31 107.3(3) . . ?
C32 C29 C31 110.1(3) . . ?
C13 C29 C31 109.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 107.1(4) . . ?
O5 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O5 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C35' C34 C35 74.7(9) . . ?
C35' C34 C33 102.8(7) . . ?
C35 C34 C33 101.6(5) . . ?
C34 C35 C36 106.5(8) . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
O5 C36 C35 102.6(7) . . ?
O5 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
O5 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C34 C35' C36' 106.2(9) . . ?
C34 C35' H35C 110.5 . . ?
C36' C35' H35C 110.5 . . ?
C34 C35' H35D 110.5 . . ?
C36' C35' H35D 110.5 . . ?
H35C C35' H35D 108.7 . . ?
O5 C36' C35' 107.1(8) . . ?
O5 C36' H36C 110.3 . . ?
C35' C36' H36C 110.3 . . ?
O5 C36' H36D 110.3 . . ?
C35' C36' H36D 110.3 . . ?
H36C C36' H36D 108.5 . . ?
O6 C37 C38 105.6(5) . . ?
O6 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
O6 C37 H37B 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 106.6(5) . . ?
C39 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C40 C39 C38 104.1(5) . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O6 C40 C39 106.7(4) . . ?
O6 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
O6 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C42 C41 O7 104.6(9) . . ?
C42 C41 H41A 110.8 . . ?
O7 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
O7 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
O7 C41' C42 105.4(12) . . ?
O7 C41' Li3 41.3(7) . . ?
C42 C41' Li3 139.8(12) . . ?
O7 C41' H41C 110.7 . . ?
C42 C41' H41C 110.7 . . ?
Li3 C41' H41C 75.3 . . ?
O7 C41' H41D 110.7 . . ?
C42 C41' H41D 110.7 . . ?
Li3 C41' H41D 104.0 . . ?
H41C C41' H41D 108.8 . . ?
C41 C42 C43 107.4(8) . . ?
C41 C42 C41' 33.1(10) . . ?
C43 C42 C41' 94.3(8) . . ?
C41 C42 H42A 113.3 . . ?
C43 C42 H42A 132.9 . . ?
C41' C42 H42A 132.9 . . ?
C42 C43 C44 105.6(5) . . ?
C42 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
O7 C44 C43 104.5(5) . . ?
O7 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
O7 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O8 C45 C46 97.6(10) . . ?
O8 C45 H45A 112.2 . . ?
C46 C45 H45A 112.2 . . ?
O8 C45 H45B 112.2 . . ?
C46 C45 H45B 112.2 . . ?
H45A C45 H45B 109.8 . . ?
C47 C46 C45 106.9(14) . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 C48 99.3(10) . . ?
C46 C47 H47A 111.9 . . ?
C48 C47 H47A 111.9 . . ?
C46 C47 H47B 111.9 . . ?
C48 C47 H47B 111.9 . . ?
H47A C47 H47B 109.6 . . ?
O8 C48 C47 108.0(8) . . ?
O8 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C46' C45' O8 106.2(11) . . ?
C46' C45' H45C 110.5 . . ?
O8 C45' H45C 110.5 . . ?
C46' C45' H45D 110.5 . . ?
O8 C45' H45D 110.5 . . ?
H45C C45' H45D 108.7 . . ?
C47' C46' C45' 104.0(19) . . ?
C47' C46' H46C 111.0 . . ?
C45' C46' H46C 111.0 . . ?
C47' C46' H46D 111.0 . . ?
C45' C46' H46D 111.0 . . ?
H46C C46' H46D 109.0 . . ?
C48' C47' C46' 106.9(19) . . ?
C48' C47' H47C 110.3 . . ?
C46' C47' H47C 110.3 . . ?
C48' C47' H47D 110.3 . . ?
C46' C47' H47D 110.3 . . ?
H47C C47' H47D 108.6 . . ?
O8 C48' C47' 114(2) . . ?
O8 C48' H48C 108.8 . . ?
C47' C48' H48C 108.8 . . ?
O8 C48' H48D 108.8 . . ?
C47' C48' H48D 108.8 . . ?
H48C C48' H48D 107.6 . . ?
O9 C49 C51 99.1(16) . . ?
O9 C49 H49A 112.0 . . ?
C51 C49 H49A 112.0 . . ?
O9 C49 H49B 112.0 . . ?
C51 C49 H49B 112.0 . . ?
H49A C49 H49B 109.6 . . ?
C49 O9 C52 108.2(15) . . ?
C51 C50 C52 109.1(12) . . ?
C51 C50 H50A 109.9 . . ?
C52 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C52 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C50 C51 C49 105.8(14) . . ?
C50 C51 H51A 110.6 . . ?
C49 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C49 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C50 C52 O9 87.7(12) . . ?
C55 C61 C55 86.6(14) 5_655 . ?
C61 C55 C61 93.4(14) 5_655 . ?
C58 C62 C54 53(2) . . ?
C58 C62 C70 52(2) . . ?
C54 C62 C70 80(2) . . ?
C58 C62 O10 78(2) . . ?
C54 C62 O10 51.3(17) . . ?
C70 C62 O10 58.7(13) . . ?
C58 C54 O10 92.8(18) . . ?
C58 C54 C62 54(2) . . ?
O10 C54 C62 72.8(18) . . ?
C53' O10 C54 152.9(15) . . ?
C53' O10 C70 91.0(13) . . ?
C54 O10 C70 83.8(10) . . ?
C53' O10 C62 141(2) . . ?
C54 O10 C62 55.8(16) . . ?
C70 O10 C62 60.6(18) . . ?
C54 C58 C62 73(3) . . ?
C54 C58 C70 105(2) . . ?
C62 C58 C70 81(3) . . ?
C53 C62' C53' 102.3(14) . . ?
O10 C53' C62' 109.6(14) . . ?
C53 C70 C58 177.0(19) . . ?
C53 C70 O10 104.5(14) . . ?
C58 C70 O10 77.0(13) . . ?
C53 C70 C62 137(2) . . ?
C58 C70 C62 46.5(16) . . ?
O10 C70 C62 60.7(18) . . ?
C70 C53 C62' 116.9(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Li1 Li2 O1 93(2) . . . . ?
O2 Li1 Li2 O1 177.1(3) . . . . ?
N1 Li1 Li2 O1 -90.8(3) . . . . ?
C1 Li1 Li2 O1 -10.09(15) . . . . ?
C14 Li1 Li2 O1 -171.4(3) . . . . ?
C16 Li1 Li2 O1 -94.7(11) . . . . ?
O3 Li1 Li2 O2 -84(2) . . . . ?
O1 Li1 Li2 O2 -177.1(3) . . . . ?
N1 Li1 Li2 O2 92.0(3) . . . . ?
C1 Li1 Li2 O2 172.8(3) . . . . ?
C14 Li1 Li2 O2 11.51(15) . . . . ?
C16 Li1 Li2 O2 88.2(11) . . . . ?
O3 Li1 Li2 O6 -166(2) . . . . ?
O2 Li1 Li2 O6 -82.2(5) . . . . ?
O1 Li1 Li2 O6 100.7(5) . . . . ?
N1 Li1 Li2 O6 9.9(6) . . . . ?
C1 Li1 Li2 O6 90.6(5) . . . . ?
C14 Li1 Li2 O6 -70.7(5) . . . . ?
C16 Li1 Li2 O6 6.0(15) . . . . ?
O3 Li1 Li2 O5 4(3) . . . . ?
O2 Li1 Li2 O5 88.0(4) . . . . ?
O1 Li1 Li2 O5 -89.1(4) . . . . ?
N1 Li1 Li2 O5 -179.9(4) . . . . ?
C1 Li1 Li2 O5 -99.2(4) . . . . ?
C14 Li1 Li2 O5 99.6(4) . . . . ?
C16 Li1 Li2 O5 176.3(9) . . . . ?
O2 Li2 O1 C1 104.5(8) . . . . ?
O6 Li2 O1 C1 -18.3(11) . . . . ?
O5 Li2 O1 C1 -135.2(7) . . . . ?
Li1 Li2 O1 C1 102.3(8) . . . . ?
O2 Li2 O1 Li1 2.3(3) . . . . ?
O6 Li2 O1 Li1 -120.6(4) . . . . ?
O5 Li2 O1 Li1 122.5(4) . . . . ?
O3 Li1 O1 C1 31.8(5) . . . . ?
O2 Li1 O1 C1 -162.4(2) . . . . ?
N1 Li1 O1 C1 -62.3(3) . . . . ?
Li2 Li1 O1 C1 -160.2(3) . . . . ?
C14 Li1 O1 C1 -149.8(3) . . . . ?
C16 Li1 O1 C1 -2.2(4) . . . . ?
O3 Li1 O1 Li2 -168.1(4) . . . . ?
O2 Li1 O1 Li2 -2.2(3) . . . . ?
N1 Li1 O1 Li2 97.8(3) . . . . ?
C1 Li1 O1 Li2 160.2(3) . . . . ?
C14 Li1 O1 Li2 10.3(3) . . . . ?
C16 Li1 O1 Li2 158.0(4) . . . . ?
O1 Li2 O2 C14 -109.2(7) . . . . ?
O6 Li2 O2 C14 21.3(9) . . . . ?
O5 Li2 O2 C14 130.2(6) . . . . ?
Li1 Li2 O2 C14 -106.9(7) . . . . ?
O1 Li2 O2 Li1 -2.3(3) . . . . ?
O6 Li2 O2 Li1 128.2(3) . . . . ?
O5 Li2 O2 Li1 -122.8(3) . . . . ?
O3 Li1 O2 C14 -34.8(4) . . . . ?
O1 Li1 O2 C14 158.9(2) . . . . ?
N1 Li1 O2 C14 59.5(3) . . . . ?
Li2 Li1 O2 C14 156.7(3) . . . . ?
C1 Li1 O2 C14 147.9(3) . . . . ?
C16 Li1 O2 C14 -2.0(4) . . . . ?
O3 Li1 O2 Li2 168.5(4) . . . . ?
O1 Li1 O2 Li2 2.2(3) . . . . ?
N1 Li1 O2 Li2 -97.2(3) . . . . ?
C1 Li1 O2 Li2 -8.8(3) . . . . ?
C14 Li1 O2 Li2 -156.7(3) . . . . ?
C16 Li1 O2 Li2 -158.7(4) . . . . ?
O2 Li1 O3 C16 98.2(4) . . . . ?
O1 Li1 O3 C16 -100.0(4) . . . . ?
N1 Li1 O3 C16 -1.3(4) . . . . ?
Li2 Li1 O3 C16 175(2) . . . . ?
C1 Li1 O3 C16 -84.1(3) . . . . ?
C14 Li1 O3 C16 81.4(3) . . . . ?
O4 Li3 O4 C16 177.9(5) 2 . . . ?
O8 Li3 O4 C16 -65.6(9) . . . . ?
O7 Li3 O4 C16 62.2(9) . . . . ?
C41' Li3 O4 C16 76.8(9) . . . . ?
Li3 Li3 O4 C16 178.5(9) 2 . . . ?
C16 Li3 O4 C16 177.3(6) 2 . . . ?
O4 Li3 O4 Li3 -0.6(5) 2 . . 2 ?
O8 Li3 O4 Li3 115.9(3) . . . 2 ?
O7 Li3 O4 Li3 -116.3(3) . . . 2 ?
C41' Li3 O4 Li3 -101.7(6) . . . 2 ?
C16 Li3 O4 Li3 -1.3(6) 2 . . 2 ?
O1 Li2 O5 C33 -59.5(5) . . . . ?
O2 Li2 O5 C33 53.8(5) . . . . ?
O6 Li2 O5 C33 170.3(4) . . . . ?
Li1 Li2 O5 C33 -2.4(7) . . . . ?
O1 Li2 O5 C36' 160.1(7) . . . . ?
O2 Li2 O5 C36' -86.6(7) . . . . ?
O6 Li2 O5 C36' 29.9(8) . . . . ?
Li1 Li2 O5 C36' -142.8(7) . . . . ?
O1 Li2 O5 C36 90.0(6) . . . . ?
O2 Li2 O5 C36 -156.7(5) . . . . ?
O6 Li2 O5 C36 -40.2(6) . . . . ?
Li1 Li2 O5 C36 147.1(6) . . . . ?
O1 Li2 O6 C37 -16.2(7) . . . . ?
O2 Li2 O6 C37 -134.3(5) . . . . ?
O5 Li2 O6 C37 107.7(5) . . . . ?
Li1 Li2 O6 C37 -80.0(7) . . . . ?
O1 Li2 O6 C40 149.1(4) . . . . ?
O2 Li2 O6 C40 30.9(5) . . . . ?
O5 Li2 O6 C40 -87.0(4) . . . . ?
Li1 Li2 O6 C40 85.3(6) . . . . ?
O4 Li3 O7 C41' 39.8(16) . . . . ?
O4 Li3 O7 C41' -62.4(15) 2 . . . ?
O8 Li3 O7 C41' 170.9(15) . . . . ?
Li3 Li3 O7 C41' -12.5(16) 2 . . . ?
C16 Li3 O7 C41' -82.7(15) 2 . . . ?
O4 Li3 O7 C44 -157.1(5) . . . . ?
O4 Li3 O7 C44 100.8(5) 2 . . . ?
O8 Li3 O7 C44 -26.0(6) . . . . ?
C41' Li3 O7 C44 163.1(17) . . . . ?
Li3 Li3 O7 C44 150.6(5) 2 . . . ?
C16 Li3 O7 C44 80.4(5) 2 . . . ?
O4 Li3 O7 C41 81.3(7) . . . . ?
O4 Li3 O7 C41 -20.8(7) 2 . . . ?
O8 Li3 O7 C41 -147.6(7) . . . . ?
C41' Li3 O7 C41 41.5(16) . . . . ?
Li3 Li3 O7 C41 29.1(9) 2 . . . ?
C16 Li3 O7 C41 -41.2(7) 2 . . . ?
O4 Li3 O8 C48 10.4(11) . . . . ?
O4 Li3 O8 C48 112.6(10) 2 . . . ?
O7 Li3 O8 C48 -121.2(10) . . . . ?
C41' Li3 O8 C48 -116.5(13) . . . . ?
Li3 Li3 O8 C48 62.1(12) 2 . . . ?
C16 Li3 O8 C48 133.8(10) 2 . . . ?
O4 Li3 O8 C48' 53.8(14) . . . . ?
O4 Li3 O8 C48' 155.9(13) 2 . . . ?
O7 Li3 O8 C48' -77.9(14) . . . . ?
C41' Li3 O8 C48' -73.2(16) . . . . ?
Li3 Li3 O8 C48' 105.4(14) 2 . . . ?
C16 Li3 O8 C48' 177.2(13) 2 . . . ?
O4 Li3 O8 C45 175.8(9) . . . . ?
O4 Li3 O8 C45 -82.1(10) 2 . . . ?
O7 Li3 O8 C45 44.2(10) . . . . ?
C41' Li3 O8 C45 48.9(12) . . . . ?
Li3 Li3 O8 C45 -132.5(10) 2 . . . ?
C16 Li3 O8 C45 -60.8(9) 2 . . . ?
O4 Li3 O8 C45' -114.2(7) . . . . ?
O4 Li3 O8 C45' -12.1(8) 2 . . . ?
O7 Li3 O8 C45' 114.1(7) . . . . ?
C41' Li3 O8 C45' 118.8(10) . . . . ?
Li3 Li3 O8 C45' -62.5(8) 2 . . . ?
C16 Li3 O8 C45' 9.2(7) 2 . . . ?
O3 Li1 N1 C15 0.3(3) . . . . ?
O2 Li1 N1 C15 -129.0(3) . . . . ?
O1 Li1 N1 C15 131.4(3) . . . . ?
Li2 Li1 N1 C15 -179.1(3) . . . . ?
C1 Li1 N1 C15 104.7(2) . . . . ?
C14 Li1 N1 C15 -103.8(2) . . . . ?
C16 Li1 N1 C15 -0.4(2) . . . . ?
O3 Li1 N1 C7 -119.7(3) . . . . ?
O2 Li1 N1 C7 111.0(3) . . . . ?
O1 Li1 N1 C7 11.5(3) . . . . ?
Li2 Li1 N1 C7 60.9(3) . . . . ?
C1 Li1 N1 C7 -15.2(3) . . . . ?
C14 Li1 N1 C7 136.3(2) . . . . ?
C16 Li1 N1 C7 -120.3(2) . . . . ?
O3 Li1 N1 C8 120.4(3) . . . . ?
O2 Li1 N1 C8 -8.9(3) . . . . ?
O1 Li1 N1 C8 -108.4(3) . . . . ?
Li2 Li1 N1 C8 -59.0(3) . . . . ?
C1 Li1 N1 C8 -135.1(2) . . . . ?
C14 Li1 N1 C8 16.4(2) . . . . ?
C16 Li1 N1 C8 119.8(2) . . . . ?
Li2 O1 C1 C2 142.3(8) . . . . ?
Li1 O1 C1 C2 -119.3(3) . . . . ?
Li2 O1 C1 C6 -38.7(10) . . . . ?
Li1 O1 C1 C6 59.7(4) . . . . ?
Li2 O1 C1 Li1 -98.4(9) . . . . ?
O3 Li1 C1 O1 -155.8(4) . . . . ?
O2 Li1 C1 O1 22.0(3) . . . . ?
N1 Li1 C1 O1 118.0(3) . . . . ?
Li2 Li1 C1 O1 15.1(2) . . . . ?
C14 Li1 C1 O1 52.2(5) . . . . ?
C16 Li1 C1 O1 178.3(3) . . . . ?
O3 Li1 C1 C2 -57.5(4) . . . . ?
O2 Li1 C1 C2 120.3(4) . . . . ?
O1 Li1 C1 C2 98.4(4) . . . . ?
N1 Li1 C1 C2 -143.6(3) . . . . ?
Li2 Li1 C1 C2 113.5(4) . . . . ?
C14 Li1 C1 C2 150.5(4) . . . . ?
C16 Li1 C1 C2 -83.3(4) . . . . ?
O3 Li1 C1 C6 73.0(3) . . . . ?
O2 Li1 C1 C6 -109.2(4) . . . . ?
O1 Li1 C1 C6 -131.2(3) . . . . ?
N1 Li1 C1 C6 -13.2(2) . . . . ?
Li2 Li1 C1 C6 -116.1(3) . . . . ?
C14 Li1 C1 C6 -79.0(5) . . . . ?
C16 Li1 C1 C6 47.1(3) . . . . ?
O1 C1 C2 C3 177.4(3) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
Li1 C1 C2 C3 118.8(4) . . . . ?
O1 C1 C2 C17 -1.9(5) . . . . ?
C6 C1 C2 C17 179.1(3) . . . . ?
Li1 C1 C2 C17 -60.5(5) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C17 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C21 -178.2(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C21 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C4 C5 C6 C7 178.0(4) . . . . ?
O1 C1 C6 C5 -177.7(3) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
Li1 C1 C6 C5 -138.8(3) . . . . ?
O1 C1 C6 C7 3.5(5) . . . . ?
C2 C1 C6 C7 -177.4(3) . . . . ?
Li1 C1 C6 C7 42.4(3) . . . . ?
C15 N1 C7 C6 -70.9(3) . . . . ?
C8 N1 C7 C6 159.1(3) . . . . ?
Li1 N1 C7 C6 43.2(3) . . . . ?
C5 C6 C7 N1 114.2(4) . . . . ?
C1 C6 C7 N1 -67.0(4) . . . . ?
C15 N1 C8 C9 69.3(3) . . . . ?
C7 N1 C8 C9 -160.9(3) . . . . ?
Li1 N1 C8 C9 -44.7(3) . . . . ?
N1 C8 C9 C10 -114.5(3) . . . . ?
N1 C8 C9 C14 66.9(4) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C9 C10 C11 C25 -174.8(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C25 C11 C12 C13 175.5(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C29 177.8(3) . . . . ?
Li2 O2 C14 C13 -136.1(6) . . . . ?
Li1 O2 C14 C13 122.0(3) . . . . ?
Li2 O2 C14 C9 44.3(8) . . . . ?
Li1 O2 C14 C9 -57.5(4) . . . . ?
Li2 O2 C14 Li1 101.8(7) . . . . ?
C12 C13 C14 O2 -176.7(3) . . . . ?
C29 C13 C14 O2 3.9(5) . . . . ?
C12 C13 C14 C9 2.9(5) . . . . ?
C29 C13 C14 C9 -176.6(3) . . . . ?
C12 C13 C14 Li1 -119.6(4) . . . . ?
C29 C13 C14 Li1 61.0(5) . . . . ?
C10 C9 C14 O2 177.2(3) . . . . ?
C8 C9 C14 O2 -4.2(5) . . . . ?
C10 C9 C14 C13 -2.3(5) . . . . ?
C8 C9 C14 C13 176.2(3) . . . . ?
C10 C9 C14 Li1 140.5(3) . . . . ?
C8 C9 C14 Li1 -40.9(3) . . . . ?
O3 Li1 C14 O2 152.9(4) . . . . ?
O1 Li1 C14 O2 -25.9(3) . . . . ?
N1 Li1 C14 O2 -120.9(3) . . . . ?
Li2 Li1 C14 O2 -18.0(2) . . . . ?
C1 Li1 C14 O2 -55.1(5) . . . . ?
C16 Li1 C14 O2 178.4(3) . . . . ?
O3 Li1 C14 C13 57.2(4) . . . . ?
O2 Li1 C14 C13 -95.6(4) . . . . ?
O1 Li1 C14 C13 -121.5(4) . . . . ?
N1 Li1 C14 C13 143.4(3) . . . . ?
Li2 Li1 C14 C13 -113.6(4) . . . . ?
C1 Li1 C14 C13 -150.7(4) . . . . ?
C16 Li1 C14 C13 82.8(4) . . . . ?
O3 Li1 C14 C9 -74.3(3) . . . . ?
O2 Li1 C14 C9 132.8(3) . . . . ?
O1 Li1 C14 C9 106.9(3) . . . . ?
N1 Li1 C14 C9 11.8(2) . . . . ?
Li2 Li1 C14 C9 114.8(3) . . . . ?
C1 Li1 C14 C9 77.7(5) . . . . ?
C16 Li1 C14 C9 -48.8(3) . . . . ?
C7 N1 C15 C16 116.2(3) . . . . ?
C8 N1 C15 C16 -114.5(3) . . . . ?
Li1 N1 C15 C16 0.6(4) . . . . ?
Li1 O3 C16 O4 -178.3(4) . . . . ?
Li1 O3 C16 C15 2.1(5) . . . . ?
Li1 O3 C16 Li3 -177.0(3) . . . 2 ?
Li3 O4 C16 O3 -176.2(6) . . . . ?
Li3 O4 C16 O3 2.1(6) 2 . . . ?
Li3 O4 C16 C15 3.4(9) . . . . ?
Li3 O4 C16 C15 -178.3(4) 2 . . . ?
Li3 O4 C16 Li1 179(100) . . . . ?
Li3 O4 C16 Li1 -2.3(14) 2 . . . ?
Li3 O4 C16 Li3 -178.3(11) . . . 2 ?
N1 C15 C16 O3 -1.9(5) . . . . ?
N1 C15 C16 O4 178.5(3) . . . . ?
N1 C15 C16 Li1 -0.5(3) . . . . ?
N1 C15 C16 Li3 176.2(5) . . . 2 ?
O2 Li1 C16 O3 -102.7(5) . . . . ?
O1 Li1 C16 O3 102.6(5) . . . . ?
N1 Li1 C16 O3 178.5(4) . . . . ?
Li2 Li1 C16 O3 -177.3(13) . . . . ?
C1 Li1 C16 O3 101.4(4) . . . . ?
C14 Li1 C16 O3 -103.7(4) . . . . ?
O3 Li1 C16 O4 5.6(12) . . . . ?
O2 Li1 C16 O4 -97.1(12) . . . . ?
O1 Li1 C16 O4 108.1(12) . . . . ?
N1 Li1 C16 O4 -176.0(12) . . . . ?
Li2 Li1 C16 O4 -171.7(11) . . . . ?
C1 Li1 C16 O4 107.0(12) . . . . ?
C14 Li1 C16 O4 -98.1(12) . . . . ?
O3 Li1 C16 C15 -178.1(4) . . . . ?
O2 Li1 C16 C15 79.2(4) . . . . ?
O1 Li1 C16 C15 -75.6(4) . . . . ?
N1 Li1 C16 C15 0.4(2) . . . . ?
Li2 Li1 C16 C15 4.6(12) . . . . ?
C1 Li1 C16 C15 -76.7(3) . . . . ?
C14 Li1 C16 C15 78.2(3) . . . . ?
O3 Li1 C16 Li3 3.8(4) . . . 2 ?
O2 Li1 C16 Li3 -98.9(4) . . . 2 ?
O1 Li1 C16 Li3 106.3(4) . . . 2 ?
N1 Li1 C16 Li3 -177.7(3) . . . 2 ?
Li2 Li1 C16 Li3 -173.5(10) . . . 2 ?
C1 Li1 C16 Li3 105.2(3) . . . 2 ?
C14 Li1 C16 Li3 -99.9(3) . . . 2 ?
C3 C2 C17 C18 -117.3(4) . . . . ?
C1 C2 C17 C18 62.0(5) . . . . ?
C3 C2 C17 C19 2.7(5) . . . . ?
C1 C2 C17 C19 -178.0(4) . . . . ?
C3 C2 C17 C20 121.8(4) . . . . ?
C1 C2 C17 C20 -58.9(5) . . . . ?
C5 C4 C21 C22' -62.6(12) . . . . ?
C3 C4 C21 C22' 114.7(11) . . . . ?
C5 C4 C21 C23 4.8(11) . . . . ?
C3 C4 C21 C23 -177.8(9) . . . . ?
C5 C4 C21 C24 150.6(5) . . . . ?
C3 C4 C21 C24 -32.0(7) . . . . ?
C5 C4 C21 C23' 47.4(8) . . . . ?
C3 C4 C21 C23' -135.2(6) . . . . ?
C5 C4 C21 C22 -103.4(5) . . . . ?
C3 C4 C21 C22 74.0(6) . . . . ?
C12 C11 C25 C27 165.7(4) . . . . ?
C10 C11 C25 C27 -18.8(6) . . . . ?
C12 C11 C25 C28 43.3(5) . . . . ?
C10 C11 C25 C28 -141.1(4) . . . . ?
C12 C11 C25 C26 -75.1(5) . . . . ?
C10 C11 C25 C26 100.4(4) . . . . ?
C12 C13 C29 C30 -1.3(5) . . . . ?
C14 C13 C29 C30 178.1(3) . . . . ?
C12 C13 C29 C32 -121.0(4) . . . . ?
C14 C13 C29 C32 58.4(4) . . . . ?
C12 C13 C29 C31 117.9(4) . . . . ?
C14 C13 C29 C31 -62.7(4) . . . . ?
C36' O5 C33 C34 -37.4(7) . . . . ?
C36 O5 C33 C34 23.3(7) . . . . ?
Li2 O5 C33 C34 174.4(4) . . . . ?
O5 C33 C34 C35' 43.0(10) . . . . ?
O5 C33 C34 C35 -33.6(7) . . . . ?
C35' C34 C35 C36 -68.9(9) . . . . ?
C33 C34 C35 C36 31.4(9) . . . . ?
C33 O5 C36 C35 -2.9(9) . . . . ?
C36' O5 C36 C35 86.1(9) . . . . ?
Li2 O5 C36 C35 -156.9(6) . . . . ?
C34 C35 C36 O5 -18.4(10) . . . . ?
C35 C34 C35' C36' 71.4(11) . . . . ?
C33 C34 C35' C36' -27.3(14) . . . . ?
C33 O5 C36' C35' 20.1(11) . . . . ?
C36 O5 C36' C35' -88.3(11) . . . . ?
Li2 O5 C36' C35' 168.6(8) . . . . ?
C34 C35' C36' O5 5.4(16) . . . . ?
C40 O6 C37 C38 -32.0(5) . . . . ?
Li2 O6 C37 C38 134.7(4) . . . . ?
O6 C37 C38 C39 18.2(6) . . . . ?
C37 C38 C39 C40 2.1(6) . . . . ?
C37 O6 C40 C39 34.0(6) . . . . ?
Li2 O6 C40 C39 -134.9(4) . . . . ?
C38 C39 C40 O6 -21.7(6) . . . . ?
C41' O7 C41 C42 -86(2) . . . . ?
C44 O7 C41 C42 42.8(10) . . . . ?
Li3 O7 C41 C42 177.2(7) . . . . ?
C44 O7 C41' C42 -12(2) . . . . ?
C41 O7 C41' C42 50.0(13) . . . . ?
Li3 O7 C41' C42 152.5(8) . . . . ?
C44 O7 C41' Li3 -164.1(15) . . . . ?
C41 O7 C41' Li3 -102.5(16) . . . . ?
O4 Li3 C41' O7 -144.6(14) . . . . ?
O4 Li3 C41' O7 123.7(14) 2 . . . ?
O8 Li3 C41' O7 -11.5(19) . . . . ?
Li3 Li3 C41' O7 169.7(13) 2 . . . ?
C16 Li3 C41' O7 100.6(14) 2 . . . ?
O4 Li3 C41' C42 171.9(18) . . . . ?
O4 Li3 C41' C42 80.2(19) 2 . . . ?
O8 Li3 C41' C42 -55(2) . . . . ?
O7 Li3 C41' C42 -43.6(12) . . . . ?
Li3 Li3 C41' C42 126.1(18) 2 . . . ?
C16 Li3 C41' C42 57.1(19) 2 . . . ?
O7 C41 C42 C43 -25.1(11) . . . . ?
O7 C41 C42 C41' 45.1(14) . . . . ?
O7 C41' C42 C41 -88(3) . . . . ?
Li3 C41' C42 C41 -60(2) . . . . ?
O7 C41' C42 C43 28.1(18) . . . . ?
Li3 C41' C42 C43 56.2(19) . . . . ?
C41 C42 C43 C44 -0.6(11) . . . . ?
C41' C42 C43 C44 -31.6(11) . . . . ?
C41' O7 C44 C43 -9.4(17) . . . . ?
C41 O7 C44 C43 -41.6(7) . . . . ?
Li3 O7 C44 C43 -172.1(5) . . . . ?
C42 C43 C44 O7 30.0(7) . . . . ?
C48 O8 C45 C46 -40.7(17) . . . . ?
C48' O8 C45 C46 -61.6(16) . . . . ?
C45' O8 C45 C46 45.3(13) . . . . ?
Li3 O8 C45 C46 152.0(13) . . . . ?
O8 C45 C46 C47 37(2) . . . . ?
C45 C46 C47 C48 -21(2) . . . . ?
C48' O8 C48 C47 69(2) . . . . ?
C45 O8 C48 C47 29.4(16) . . . . ?
C45' O8 C48 C47 -30.9(14) . . . . ?
Li3 O8 C48 C47 -163.9(8) . . . . ?
C46 C47 C48 O8 -3(2) . . . . ?
C48 O8 C45' C46' 36.6(18) . . . . ?
C48' O8 C45' C46' 2.1(18) . . . . ?
C45 O8 C45' C46' -74.0(16) . . . . ?
Li3 O8 C45' C46' 174.2(15) . . . . ?
O8 C45' C46' C47' 14(4) . . . . ?
C45' C46' C47' C48' -25(5) . . . . ?
C48 O8 C48' C47' -105(3) . . . . ?
C45 O8 C48' C47' 39(2) . . . . ?
C45' O8 C48' C47' -19(2) . . . . ?
Li3 O8 C48' C47' 171.9(18) . . . . ?
C46' C47' C48' O8 29(4) . . . . ?
C51 C49 O9 C52 -42(3) . . . . ?
C52 C50 C51 C49 25(3) . . . . ?
O9 C49 C51 C50 10(3) . . . . ?
C51 C50 C52 O9 -45.0(16) . . . . ?
C49 O9 C52 C50 53.5(19) . . . . ?
C55 C61 C55 C61 0.007(2) 5_655 . . 5_655 ?
C70 C62 C54 C58 49.2(19) . . . . ?
O10 C62 C54 C58 107(2) . . . . ?
C58 C62 C54 O10 -107(2) . . . . ?
C70 C62 C54 O10 -57.4(12) . . . . ?
C58 C54 O10 C53' 87(4) . . . . ?
C62 C54 O10 C53' 138(4) . . . . ?
C58 C54 O10 C70 7.5(19) . . . . ?
C62 C54 O10 C70 58(2) . . . . ?
C58 C54 O10 C62 -51(2) . . . . ?
C58 C62 O10 C53' -100(3) . . . . ?
C54 C62 O10 C53' -151(2) . . . . ?
C70 C62 O10 C53' -47(3) . . . . ?
C58 C62 O10 C54 51(2) . . . . ?
C70 C62 O10 C54 104(2) . . . . ?
C58 C62 O10 C70 -52(2) . . . . ?
C54 C62 O10 C70 -104(2) . . . . ?
O10 C54 C58 C62 66(2) . . . . ?
O10 C54 C58 C70 -9(2) . . . . ?
C62 C54 C58 C70 -76(3) . . . . ?
C70 C62 C58 C54 -109(2) . . . . ?
O10 C62 C58 C54 -49.8(17) . . . . ?
C54 C62 C58 C70 109(2) . . . . ?
O10 C62 C58 C70 59.1(16) . . . . ?
C54 O10 C53' C62' -112(3) . . . . ?
C70 O10 C53' C62' -33.6(11) . . . . ?
C62 O10 C53' C62' 6(3) . . . . ?
C53 C62' C53' O10 42.5(15) . . . . ?
C54 C58 C70 C53 -112(36) . . . . ?
C62 C58 C70 C53 179(100) . . . . ?
C54 C58 C70 O10 8(2) . . . . ?
C62 C58 C70 O10 -62(3) . . . . ?
C54 C58 C70 C62 70(3) . . . . ?
C53' O10 C70 C53 17.1(16) . . . . ?
C54 O10 C70 C53 170.4(18) . . . . ?
C62 O10 C70 C53 -136(2) . . . . ?
C53' O10 C70 C58 -160.2(14) . . . . ?
C54 O10 C70 C58 -6.9(18) . . . . ?
C62 O10 C70 C58 47(2) . . . . ?
C53' O10 C70 C62 153(2) . . . . ?
C54 O10 C70 C62 -54.0(18) . . . . ?
C58 C62 C70 C53 -180(3) . . . . ?
C54 C62 C70 C53 130(3) . . . . ?
O10 C62 C70 C53 80(3) . . . . ?
C54 C62 C70 C58 -50(2) . . . . ?
O10 C62 C70 C58 -100(3) . . . . ?
C58 C62 C70 O10 100(3) . . . . ?
C54 C62 C70 O10 50.4(17) . . . . ?
C58 C70 C53 C62' 127(36) . . . . ?
O10 C70 C53 C62' 8(2) . . . . ?
C62 C70 C53 C62' -55(4) . . . . ?
C53' C62' C53 C70 -29(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_hy108
_database_code_depnum_ccdc_archive 'CCDC 1471737'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H118 La2 N2 O12, (C4), (C4 H8 O)'
_chemical_formula_sum            'C88 H126 La2 N2 O13'
_chemical_formula_weight         1697.73

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4356(15)
_cell_length_b                   14.4633(9)
_cell_length_c                   14.5921(15)
_cell_angle_alpha                63.623(8)
_cell_angle_beta                 61.725(11)
_cell_angle_gamma                89.512(7)
_cell_volume                     2323.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6006
_cell_measurement_theta_min      4.0440
_cell_measurement_theta_max      27.7760

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             886
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16853
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8625
_reflns_number_gt                7520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0500P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8625
_refine_ls_number_parameters     532
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_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
La1 La 0.42174(2) 0.64758(2) 0.51182(3) 0.02427(11) Uani 1 1 d . . .
O1 O 0.5321(3) 0.7841(3) 0.3211(3) 0.0296(8) Uani 1 1 d . . .
O2 O 0.2552(3) 0.6817(3) 0.5734(3) 0.0306(8) Uani 1 1 d . . .
O3 O 0.4031(3) 0.4714(3) 0.5148(3) 0.0318(8) Uani 1 1 d . . .
O4 O 0.4534(3) 0.3984(3) 0.4001(4) 0.0376(9) Uani 1 1 d . . .
O5 O 0.4481(3) 0.7805(4) 0.5800(4) 0.0436(10) Uani 1 1 d . B .
O6 O 0.2987(4) 0.4924(4) 0.7416(4) 0.0559(12) Uani 1 1 d . . .
O7 O 0.1762(8) 0.6026(7) 0.2078(8) 0.051(2) Uani 0.50 1 d P . .
N1 N 0.3513(3) 0.6332(3) 0.3752(3) 0.0222(8) Uani 1 1 d . . .
C1 C 0.5661(4) 0.8202(4) 0.2056(4) 0.0241(9) Uani 1 1 d U D .
C2 C 0.6712(4) 0.8861(4) 0.1110(5) 0.0275(10) Uani 1 1 d U . .
C3 C 0.7004(4) 0.9173(4) -0.0066(5) 0.0295(10) Uani 1 1 d U . .
H3A H 0.7701 0.9602 -0.0687 0.035 Uiso 1 1 calc R . .
C4 C 0.6307(4) 0.8877(4) -0.0366(4) 0.0267(10) Uani 1 1 d U . .
C5 C 0.5275(4) 0.8261(4) 0.0578(4) 0.0254(9) Uani 1 1 d U D .
H5A H 0.4787 0.8058 0.0415 0.030 Uiso 1 1 calc R . .
C6 C 0.4933(4) 0.7927(4) 0.1774(4) 0.0232(9) Uani 1 1 d U . .
C7 C 0.3747(4) 0.7393(4) 0.2728(4) 0.0243(9) Uani 1 1 d U D .
H7A H 0.3441 0.7862 0.3040 0.029 Uiso 1 1 calc R . .
H7B H 0.3374 0.7314 0.2352 0.029 Uiso 1 1 calc R . .
C8 C 0.2322(4) 0.5846(4) 0.4523(5) 0.0266(10) Uani 1 1 d U D .
H8A H 0.2178 0.5207 0.5246 0.032 Uiso 1 1 calc R . .
H8B H 0.2104 0.5624 0.4101 0.032 Uiso 1 1 calc R . .
C9 C 0.1608(4) 0.6533(4) 0.4891(4) 0.0254(10) Uani 1 1 d U . .
C10 C 0.0793(4) 0.6699(4) 0.4624(5) 0.0288(10) Uani 1 1 d U D .
H10A H 0.0746 0.6433 0.4168 0.035 Uiso 1 1 calc R . .
C11 C 0.0050(4) 0.7249(4) 0.5020(5) 0.0310(11) Uani 1 1 d U . .
C12 C 0.0162(4) 0.7622(4) 0.5703(5) 0.0310(11) Uani 1 1 d U D .
H12A H -0.0338 0.7979 0.5991 0.037 Uiso 1 1 calc R . .
C13 C 0.0972(4) 0.7499(4) 0.5986(5) 0.0285(10) Uani 1 1 d U . .
C14 C 0.1728(4) 0.6952(4) 0.5543(4) 0.0262(10) Uani 1 1 d U D .
C15 C 0.4040(4) 0.5613(4) 0.3325(4) 0.0252(9) Uani 1 1 d U D .
H15A H 0.4747 0.6019 0.2600 0.030 Uiso 1 1 calc R . .
H15B H 0.3605 0.5332 0.3119 0.030 Uiso 1 1 calc R . .
C16 C 0.4187(4) 0.4694(4) 0.4234(5) 0.0269(10) Uani 1 1 d U . .
C17 C 0.7487(4) 0.9327(5) 0.1340(5) 0.0352(12) Uani 1 1 d U . .
C18 C 0.6935(5) 1.0007(5) 0.1891(6) 0.0440(14) Uani 1 1 d U . .
H18A H 0.6251 0.9576 0.2620 0.066 Uiso 1 1 calc R . .
H18B H 0.6813 1.0587 0.1334 0.066 Uiso 1 1 calc R . .
H18C H 0.7394 1.0286 0.2065 0.066 Uiso 1 1 calc R . .
C19 C 0.7756(5) 0.8433(5) 0.2185(6) 0.0477(15) Uani 1 1 d U . .
H19A H 0.7094 0.7963 0.2923 0.072 Uiso 1 1 calc R . .
H19B H 0.8204 0.8741 0.2350 0.072 Uiso 1 1 calc R . .
H19C H 0.8139 0.8037 0.1808 0.072 Uiso 1 1 calc R . .
C20 C 0.8582(5) 1.0044(6) 0.0180(6) 0.0511(16) Uani 1 1 d U . .
H20A H 0.8948 0.9633 -0.0182 0.077 Uiso 1 1 calc R . .
H20B H 0.9027 1.0323 0.0369 0.077 Uiso 1 1 calc R . .
H20C H 0.8455 1.0625 -0.0370 0.077 Uiso 1 1 calc R . .
C21 C 0.6660(4) 0.9233(4) -0.1668(5) 0.0323(11) Uani 1 1 d U . .
C22 C 0.7719(5) 1.0140(6) -0.2587(5) 0.0557(18) Uani 1 1 d U . .
H22A H 0.8294 0.9902 -0.2462 0.083 Uiso 1 1 calc R . .
H22B H 0.7609 1.0750 -0.2483 0.083 Uiso 1 1 calc R . .
H22C H 0.7914 1.0331 -0.3387 0.083 Uiso 1 1 calc R . .
C23 C 0.6829(6) 0.8284(5) -0.1869(6) 0.0477(15) Uani 1 1 d U . .
H23A H 0.6173 0.7716 -0.1298 0.072 Uiso 1 1 calc R . .
H23B H 0.7413 0.8042 -0.1767 0.072 Uiso 1 1 calc R . .
H23C H 0.7007 0.8494 -0.2669 0.072 Uiso 1 1 calc R . .
C24 C 0.5768(5) 0.9646(5) -0.1903(5) 0.0360(12) Uani 1 1 d U . .
H24A H 0.5099 0.9096 -0.1347 0.054 Uiso 1 1 calc R . .
H24B H 0.5980 0.9844 -0.2709 0.054 Uiso 1 1 calc R . .
H24C H 0.5667 1.0258 -0.1799 0.054 Uiso 1 1 calc R . .
C25 C -0.0885(5) 0.7411(4) 0.4775(6) 0.0380(12) Uani 1 1 d U D .
C26 C -0.0800(5) 0.7027(5) 0.3925(6) 0.0514(16) Uani 1 1 d U . .
H26A H -0.0802 0.6286 0.4260 0.077 Uiso 1 1 calc R D .
H26B H -0.0136 0.7436 0.3162 0.077 Uiso 1 1 calc R . .
H26C H -0.1408 0.7119 0.3818 0.077 Uiso 1 1 calc R . .
C27 C -0.1967(5) 0.6762(5) 0.5975(7) 0.0541(17) Uani 1 1 d U . .
H27A H -0.1974 0.6020 0.6319 0.081 Uiso 1 1 calc R D .
H27B H -0.2559 0.6857 0.5840 0.081 Uiso 1 1 calc R . .
H27C H -0.2044 0.7005 0.6517 0.081 Uiso 1 1 calc R . .
C28 C -0.0893(6) 0.8592(5) 0.4244(7) 0.0557(17) Uani 1 1 d U . .
H28A H -0.0953 0.8833 0.4782 0.084 Uiso 1 1 calc R D .
H28B H -0.1502 0.8677 0.4137 0.084 Uiso 1 1 calc R . .
H28C H -0.0230 0.9006 0.3482 0.084 Uiso 1 1 calc R . .
C29 C 0.1048(4) 0.7933(4) 0.6741(5) 0.0339(12) Uani 1 1 d U D .
C30 C 0.0107(5) 0.8433(5) 0.7197(6) 0.0467(15) Uani 1 1 d U . .
H30A H 0.0188 0.8693 0.7663 0.070 Uiso 1 1 calc R D .
H30B H -0.0572 0.7904 0.7687 0.070 Uiso 1 1 calc R . .
H30C H 0.0120 0.9014 0.6524 0.070 Uiso 1 1 calc R . .
C31 C 0.0996(5) 0.7037(5) 0.7842(5) 0.0439(14) Uani 1 1 d U . .
H31A H 0.1576 0.6705 0.7594 0.066 Uiso 1 1 calc R D .
H31B H 0.0310 0.6517 0.8335 0.066 Uiso 1 1 calc R . .
H31C H 0.1071 0.7322 0.8292 0.066 Uiso 1 1 calc R . .
C32 C 0.2100(5) 0.8812(5) 0.5961(5) 0.0395(13) Uani 1 1 d U . .
H32A H 0.2710 0.8528 0.5665 0.059 Uiso 1 1 calc R D .
H32B H 0.2161 0.9080 0.6432 0.059 Uiso 1 1 calc R . .
H32C H 0.2092 0.9383 0.5296 0.059 Uiso 1 1 calc R . .
C33 C 0.3945(7) 0.7487(7) 0.7043(7) 0.0711(19) Uani 1 1 d U . .
H33A H 0.3208 0.7187 0.7622 0.085 Uiso 1 1 calc R A 1
C34 C 0.4537(14) 0.8174(16) 0.7178(15) 0.064(3) Uani 0.50 1 d PU B 2
H34A H 0.4600 0.7769 0.7873 0.077 Uiso 0.50 1 calc PR B 2
H34B H 0.4185 0.8732 0.7253 0.077 Uiso 0.50 1 calc PR B 2
C35 C 0.563(2) 0.863(2) 0.6032(18) 0.065(3) Uani 0.50 1 d PU B 2
H35A H 0.5888 0.9382 0.5732 0.078 Uiso 0.50 1 calc PR B 2
H35B H 0.6152 0.8264 0.6181 0.078 Uiso 0.50 1 calc PR B 2
C34' C 0.4826(15) 0.7742(17) 0.7198(17) 0.071(3) Uani 0.50 1 d PU B 1
H34C H 0.4534 0.7989 0.7774 0.085 Uiso 0.50 1 calc PR B 1
H34D H 0.5002 0.7078 0.7567 0.085 Uiso 0.50 1 calc PR B 1
C35' C 0.573(2) 0.843(2) 0.628(2) 0.071(4) Uani 0.50 1 d PU B 1
H35C H 0.6363 0.8168 0.6243 0.085 Uiso 0.50 1 calc PR B 1
H35D H 0.5795 0.9111 0.6254 0.085 Uiso 0.50 1 calc PR B 1
C36 C 0.5537(6) 0.8507(7) 0.5184(7) 0.0642(18) Uani 1 1 d U . .
H36A H 0.6014 0.8918 0.4358 0.077 Uiso 1 1 calc R B 1
C37 C 0.1947(8) 0.4354(8) 0.7785(7) 0.089(2) Uani 1 1 d U D .
H37A H 0.2041 0.3933 0.7397 0.106 Uiso 1 1 calc R . .
H37B H 0.1522 0.4845 0.7588 0.106 Uiso 1 1 calc R . .
C38 C 0.1396(9) 0.3639(9) 0.9134(8) 0.104(3) Uani 1 1 d U . .
H38A H 0.0842 0.3927 0.9550 0.125 Uiso 1 1 calc R D .
H38B H 0.1056 0.2928 0.9381 0.125 Uiso 1 1 calc R . .
C39 C 0.2248(9) 0.3606(8) 0.9406(8) 0.102(3) Uani 1 1 d U D .
H39A H 0.2281 0.3033 1.0016 0.123 Uiso 1 1 calc R C 1
C40 C 0.3112(15) 0.4142(15) 0.8259(13) 0.075(3) Uani 0.50 1 d PU D 2
H40A H 0.3699 0.4449 0.8270 0.091 Uiso 0.50 1 calc PR D 2
H40D H 0.3349 0.3623 0.8006 0.091 Uiso 0.50 1 calc PR D 2
C40' C 0.3137(16) 0.4765(17) 0.8433(14) 0.081(3) Uani 0.50 1 d PU D 1
H40B H 0.2932 0.5302 0.8667 0.097 Uiso 0.50 1 calc PR D 1
H40C H 0.3868 0.4725 0.8262 0.097 Uiso 0.50 1 calc PR D 1
C41 C 0.2117(14) 0.6941(11) 0.1132(13) 0.061(3) Uani 0.50 1 d PU . .
H41A H 0.2906 0.7144 0.0689 0.073 Uiso 0.50 1 calc PR . .
H41B H 0.1858 0.7472 0.1359 0.073 Uiso 0.50 1 calc PR . .
C42 C 0.1752(15) 0.6916(11) 0.0379(15) 0.075(4) Uani 0.50 1 d PU . .
H42A H 0.2358 0.7215 -0.0442 0.090 Uiso 0.50 1 calc PR . .
H42B H 0.1214 0.7324 0.0385 0.090 Uiso 0.50 1 calc PR . .
C43 C 0.1266(14) 0.5776(11) 0.0883(14) 0.070(3) Uani 0.50 1 d PU . .
H43A H 0.0616 0.5678 0.0858 0.084 Uiso 0.50 1 calc PR . .
H43B H 0.1782 0.5451 0.0485 0.084 Uiso 0.50 1 calc PR . .
C44 C 0.1024(14) 0.5389(12) 0.2080(14) 0.076(4) Uani 0.50 1 d PU . .
H44A H 0.0287 0.5404 0.2576 0.092 Uiso 0.50 1 calc PR . .
H44B H 0.1074 0.4655 0.2418 0.092 Uiso 0.50 1 calc PR . .
C45 C 0.5251(11) 0.5085(13) 0.9100(10) 0.128(3) Uani 1 1 d U . .
C46 C 0.419(2) 0.522(2) 1.057(2) 0.126(6) Uani 0.50 1 d PU . 1
C46' C 0.4273(18) 0.542(2) 0.9709(19) 0.103(4) Uani 0.50 1 d PU . 1


_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
La1 O1 2.270(3) . ?
La1 O2 2.271(4) . ?
La1 O3 2.544(3) . ?
La1 O4 2.600(4) 2_666 ?
La1 O5 2.627(4) . ?
La1 O6 2.678(4) . ?
La1 N1 2.710(4) . ?
La1 O3 3.016(4) 2_666 ?
La1 C16 3.105(5) 2_666 ?
O1 C1 1.339(6) . ?
O2 C14 1.338(6) . ?
O3 C16 1.257(6) . ?
O3 La1 3.016(4) 2_666 ?
O4 C16 1.249(6) . ?
O4 La1 2.600(4) 2_666 ?
O5 C33 1.426(8) . ?
O5 C36 1.442(8) . ?
O6 C40 1.340(17) . ?
O6 C37 1.444(10) . ?
O6 C40' 1.519(16) . ?
O7 C41 1.280(15) . ?
O7 C44 1.413(17) . ?
N1 C15 1.472(6) . ?
N1 C7 1.481(6) . ?
N1 C8 1.484(6) . ?
C1 C2 1.410(7) . ?
C1 C6 1.411(7) . ?
C2 C3 1.399(7) . ?
C2 C17 1.544(7) . ?
C3 C4 1.407(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(7) . ?
C4 C21 1.534(7) . ?
C5 C6 1.401(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.509(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.392(7) . ?
C9 C14 1.404(7) . ?
C10 C11 1.388(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(8) . ?
C11 C25 1.543(7) . ?
C12 C13 1.399(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.417(7) . ?
C13 C29 1.534(7) . ?
C15 C16 1.505(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 La1 3.105(5) 2_666 ?
C17 C18 1.527(8) . ?
C17 C19 1.540(8) . ?
C17 C20 1.541(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.522(8) . ?
C21 C24 1.535(8) . ?
C21 C22 1.545(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.525(9) . ?
C25 C28 1.534(8) . ?
C25 C27 1.537(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.518(8) . ?
C29 C32 1.526(7) . ?
C29 C30 1.537(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.450(18) . ?
C33 C34' 1.470(19) . ?
C33 H33A 0.9300 . ?
C34 C35 1.50(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.39(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34' C35' 1.30(3) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36 1.71(3) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36 H36A 0.9300 . ?
C37 C38 1.516(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.455(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.357(17) . ?
C39 C40' 1.63(2) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40D 0.9700 . ?
C40' H40B 0.9700 . ?
C40' H40C 0.9700 . ?
C41 C42 1.440(19) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.484(19) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.43(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.12(3) 2_667 ?
C45 C46' 1.48(2) . ?
C45 C46' 2.00(2) 2_667 ?
C46 C46' 1.10(3) . ?
C46 C45 1.12(2) 2_667 ?
C46' C45 2.00(2) 2_667 ?

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
O1 La1 O2 105.34(13) . . ?
O1 La1 O3 110.75(12) . . ?
O2 La1 O3 107.01(12) . . ?
O1 La1 O4 104.26(13) . 2_666 ?
O2 La1 O4 134.89(12) . 2_666 ?
O3 La1 O4 93.18(11) . 2_666 ?
O1 La1 O5 86.05(13) . . ?
O2 La1 O5 81.31(12) . . ?
O3 La1 O5 157.61(12) . . ?
O4 La1 O5 67.62(12) 2_666 . ?
O1 La1 O6 175.99(14) . . ?
O2 La1 O6 75.95(14) . . ?
O3 La1 O6 72.17(13) . . ?
O4 La1 O6 72.56(14) 2_666 . ?
O5 La1 O6 90.43(15) . . ?
O1 La1 N1 72.59(12) . . ?
O2 La1 N1 72.30(12) . . ?
O3 La1 N1 62.10(11) . . ?
O4 La1 N1 150.08(12) 2_666 . ?
O5 La1 N1 139.60(12) . . ?
O6 La1 N1 111.40(14) . . ?
O1 La1 O3 90.92(12) . 2_666 ?
O2 La1 O3 161.22(12) . 2_666 ?
O3 La1 O3 57.31(13) . 2_666 ?
O4 La1 O3 45.43(11) 2_666 2_666 ?
O5 La1 O3 109.65(11) . 2_666 ?
O6 La1 O3 88.47(13) . 2_666 ?
N1 La1 O3 104.68(11) . 2_666 ?
O1 La1 C16 103.86(13) . 2_666 ?
O2 La1 C16 149.00(13) . 2_666 ?
O3 La1 C16 71.48(12) . 2_666 ?
O4 La1 C16 23.20(12) 2_666 2_666 ?
O5 La1 C16 90.60(13) . 2_666 ?
O6 La1 C16 74.23(14) . 2_666 ?
N1 La1 C16 127.19(13) . 2_666 ?
O3 La1 C16 23.65(11) 2_666 2_666 ?
C1 O1 La1 144.5(3) . . ?
C14 O2 La1 146.1(3) . . ?
C16 O3 La1 120.7(3) . . ?
C16 O3 La1 82.1(3) . 2_666 ?
La1 O3 La1 122.69(13) . 2_666 ?
C16 O4 La1 101.7(3) . 2_666 ?
C33 O5 C36 108.4(5) . . ?
C33 O5 La1 120.8(4) . . ?
C36 O5 La1 120.2(4) . . ?
C40 O6 C37 96.3(9) . . ?
C40 O6 C40' 42.3(10) . . ?
C37 O6 C40' 115.2(8) . . ?
C40 O6 La1 138.8(8) . . ?
C37 O6 La1 117.1(4) . . ?
C40' O6 La1 125.8(8) . . ?
C41 O7 C44 106.8(10) . . ?
C15 N1 C7 110.8(4) . . ?
C15 N1 C8 108.1(4) . . ?
C7 N1 C8 109.5(4) . . ?
C15 N1 La1 108.3(3) . . ?
C7 N1 La1 111.7(3) . . ?
C8 N1 La1 108.3(3) . . ?
O1 C1 C2 122.4(4) . . ?
O1 C1 C6 118.8(4) . . ?
C2 C1 C6 118.8(4) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C17 120.0(5) . . ?
C1 C2 C17 121.4(5) . . ?
C2 C3 C4 123.9(5) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C21 121.5(5) . . ?
C3 C4 C21 122.3(5) . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 118.8(4) . . ?
C1 C6 C7 120.6(4) . . ?
N1 C7 C6 115.8(4) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 C9 116.9(4) . . ?
N1 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
N1 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 120.7(5) . . ?
C10 C9 C8 118.6(4) . . ?
C14 C9 C8 120.6(4) . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 116.2(5) . . ?
C10 C11 C25 122.9(5) . . ?
C12 C11 C25 120.8(5) . . ?
C11 C12 C13 124.9(5) . . ?
C11 C12 H12A 117.6 . . ?
C13 C12 H12A 117.6 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 C29 122.0(5) . . ?
C14 C13 C29 120.9(5) . . ?
O2 C14 C9 119.0(4) . . ?
O2 C14 C13 121.9(5) . . ?
C9 C14 C13 119.2(5) . . ?
N1 C15 C16 113.3(4) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O4 C16 O3 123.0(5) . . ?
O4 C16 C15 118.2(5) . . ?
O3 C16 C15 118.7(4) . . ?
O4 C16 La1 55.1(3) . 2_666 ?
O3 C16 La1 74.2(3) . 2_666 ?
C15 C16 La1 147.6(3) . 2_666 ?
C18 C17 C19 110.4(5) . . ?
C18 C17 C20 107.9(5) . . ?
C19 C17 C20 106.5(5) . . ?
C18 C17 C2 108.1(4) . . ?
C19 C17 C2 111.1(5) . . ?
C20 C17 C2 112.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C4 109.3(4) . . ?
C23 C21 C24 108.7(5) . . ?
C4 C21 C24 109.7(4) . . ?
C23 C21 C22 109.1(5) . . ?
C4 C21 C22 112.3(5) . . ?
C24 C21 C22 107.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 109.4(5) . . ?
C26 C25 C27 108.2(5) . . ?
C28 C25 C27 108.5(5) . . ?
C26 C25 C11 112.1(5) . . ?
C28 C25 C11 110.3(5) . . ?
C27 C25 C11 108.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 111.5(5) . . ?
C31 C29 C13 110.2(5) . . ?
C32 C29 C13 108.9(4) . . ?
C31 C29 C30 106.9(5) . . ?
C32 C29 C30 107.0(5) . . ?
C13 C29 C30 112.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 108.3(9) . . ?
O5 C33 C34' 104.1(9) . . ?
C34 C33 C34' 29.6(10) . . ?
O5 C33 H33A 128.0 . . ?
C34 C33 H33A 116.8 . . ?
C34' C33 H33A 128.0 . . ?
C33 C34 C35 102.8(13) . . ?
C33 C34 H34A 111.2 . . ?
C35 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C35 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C36 C35 C34 109.2(16) . . ?
C36 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C35' C34' C33 120.2(17) . . ?
C35' C34' H34C 107.3 . . ?
C33 C34' H34C 107.3 . . ?
C35' C34' H34D 107.3 . . ?
C33 C34' H34D 107.3 . . ?
H34C C34' H34D 106.9 . . ?
C34' C35' C36 97.6(19) . . ?
C34' C35' H35C 112.2 . . ?
C36 C35' H35C 112.2 . . ?
C34' C35' H35D 112.2 . . ?
C36 C35' H35D 112.2 . . ?
H35C C35' H35D 109.8 . . ?
C35 C36 O5 107.4(11) . . ?
C35 C36 C35' 11(2) . . ?
O5 C36 C35' 106.1(10) . . ?
C35 C36 H36A 124.5 . . ?
O5 C36 H36A 126.9 . . ?
C35' C36 H36A 126.9 . . ?
O6 C37 C38 104.7(7) . . ?
O6 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O6 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 106.2(8) . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 97.9(11) . . ?
C40 C39 C40' 39.5(10) . . ?
C38 C39 C40' 106.9(10) . . ?
C40 C39 H39A 122.1 . . ?
C38 C39 H39A 126.5 . . ?
C40' C39 H39A 126.5 . . ?
O6 C40 C39 118.7(15) . . ?
O6 C40 H40A 107.6 . . ?
C39 C40 H40A 107.6 . . ?
O6 C40 H40D 107.6 . . ?
C39 C40 H40D 107.6 . . ?
H40A C40 H40D 107.1 . . ?
O6 C40' C39 94.7(11) . . ?
O6 C40' H40B 112.8 . . ?
C39 C40' H40B 112.8 . . ?
O6 C40' H40C 112.8 . . ?
C39 C40' H40C 112.8 . . ?
H40B C40' H40C 110.2 . . ?
O7 C41 C42 110.5(11) . . ?
O7 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 106.4(12) . . ?
C41 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C42 98.1(13) . . ?
C44 C43 H43A 112.1 . . ?
C42 C43 H43A 112.1 . . ?
C44 C43 H43B 112.1 . . ?
C42 C43 H43B 112.1 . . ?
H43A C43 H43B 109.8 . . ?
O7 C44 C43 110.2(11) . . ?
O7 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
O7 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C46' 125.4(19) 2_667 . ?
C46 C45 C46' 24.9(15) 2_667 2_667 ?
C46' C45 C46' 100.8(12) . 2_667 ?
C46' C46 C45 130(3) . 2_667 ?
C46 C46' C45 104(2) . . ?
C46 C46' C45 25.4(16) . 2_667 ?
C45 C46' C45 79.2(13) . 2_667 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 La1 O1 C1 -84.0(5) . . . . ?
O3 La1 O1 C1 31.3(6) . . . . ?
O4 La1 O1 C1 130.4(5) 2_666 . . . ?
O5 La1 O1 C1 -163.9(5) . . . . ?
O6 La1 O1 C1 167.7(19) . . . . ?
N1 La1 O1 C1 -18.6(5) . . . . ?
O3 La1 O1 C1 86.5(5) 2_666 . . . ?
C16 La1 O1 C1 106.5(5) 2_666 . . . ?
O1 La1 O2 C14 61.1(6) . . . . ?
O3 La1 O2 C14 -56.8(6) . . . . ?
O4 La1 O2 C14 -169.5(5) 2_666 . . . ?
O5 La1 O2 C14 144.6(6) . . . . ?
O6 La1 O2 C14 -122.8(6) . . . . ?
N1 La1 O2 C14 -4.4(6) . . . . ?
O3 La1 O2 C14 -88.0(7) 2_666 . . . ?
C16 La1 O2 C14 -139.0(5) 2_666 . . . ?
O1 La1 O3 C16 -24.0(4) . . . . ?
O2 La1 O3 C16 90.4(4) . . . . ?
O4 La1 O3 C16 -130.5(4) 2_666 . . . ?
O5 La1 O3 C16 -160.5(4) . . . . ?
O6 La1 O3 C16 159.0(4) . . . . ?
N1 La1 O3 C16 31.8(3) . . . . ?
O3 La1 O3 C16 -101.1(4) 2_666 . . . ?
C16 La1 O3 C16 -122.2(4) 2_666 . . . ?
O1 La1 O3 La1 77.12(17) . . . 2_666 ?
O2 La1 O3 La1 -168.56(14) . . . 2_666 ?
O4 La1 O3 La1 -29.43(16) 2_666 . . 2_666 ?
O5 La1 O3 La1 -59.4(4) . . . 2_666 ?
O6 La1 O3 La1 -99.97(18) . . . 2_666 ?
N1 La1 O3 La1 132.88(19) . . . 2_666 ?
O3 La1 O3 La1 0.0 2_666 . . 2_666 ?
C16 La1 O3 La1 -21.11(14) 2_666 . . 2_666 ?
O1 La1 O5 C33 178.4(5) . . . . ?
O2 La1 O5 C33 72.3(5) . . . . ?
O3 La1 O5 C33 -41.7(6) . . . . ?
O4 La1 O5 C33 -74.4(5) 2_666 . . . ?
O6 La1 O5 C33 -3.5(5) . . . . ?
N1 La1 O5 C33 121.4(5) . . . . ?
O3 La1 O5 C33 -92.0(5) 2_666 . . . ?
C16 La1 O5 C33 -77.7(5) 2_666 . . . ?
O1 La1 O5 C36 -41.0(5) . . . . ?
O2 La1 O5 C36 -147.2(5) . . . . ?
O3 La1 O5 C36 98.9(6) . . . . ?
O4 La1 O5 C36 66.2(5) 2_666 . . . ?
O6 La1 O5 C36 137.1(5) . . . . ?
N1 La1 O5 C36 -98.1(5) . . . . ?
O3 La1 O5 C36 48.6(5) 2_666 . . . ?
C16 La1 O5 C36 62.8(5) 2_666 . . . ?
O1 La1 O6 C40 -62(3) . . . . ?
O2 La1 O6 C40 -171.0(15) . . . . ?
O3 La1 O6 C40 75.6(15) . . . . ?
O4 La1 O6 C40 -23.7(14) 2_666 . . . ?
O5 La1 O6 C40 -90.0(15) . . . . ?
N1 La1 O6 C40 124.8(14) . . . . ?
O3 La1 O6 C40 19.6(15) 2_666 . . . ?
C16 La1 O6 C40 0.5(14) 2_666 . . . ?
O1 La1 O6 C37 158(2) . . . . ?
O2 La1 O6 C37 48.6(6) . . . . ?
O3 La1 O6 C37 -64.8(6) . . . . ?
O4 La1 O6 C37 -164.1(6) 2_666 . . . ?
O5 La1 O6 C37 129.5(6) . . . . ?
N1 La1 O6 C37 -15.6(6) . . . . ?
O3 La1 O6 C37 -120.8(6) 2_666 . . . ?
C16 La1 O6 C37 -140.0(6) 2_666 . . . ?
O1 La1 O6 C40' -6(3) . . . . ?
O2 La1 O6 C40' -115.0(11) . . . . ?
O3 La1 O6 C40' 131.6(11) . . . . ?
O4 La1 O6 C40' 32.2(11) 2_666 . . . ?
O5 La1 O6 C40' -34.1(11) . . . . ?
N1 La1 O6 C40' -179.3(11) . . . . ?
O3 La1 O6 C40' 75.5(11) 2_666 . . . ?
C16 La1 O6 C40' 56.4(11) 2_666 . . . ?
O1 La1 N1 C15 93.0(3) . . . . ?
O2 La1 N1 C15 -154.0(3) . . . . ?
O3 La1 N1 C15 -32.9(3) . . . . ?
O4 La1 N1 C15 4.5(4) 2_666 . . . ?
O5 La1 N1 C15 154.3(3) . . . . ?
O6 La1 N1 C15 -87.5(3) . . . . ?
O3 La1 N1 C15 6.7(3) 2_666 . . . ?
C16 La1 N1 C15 -1.5(3) 2_666 . . . ?
O1 La1 N1 C7 -29.3(3) . . . . ?
O2 La1 N1 C7 83.8(3) . . . . ?
O3 La1 N1 C7 -155.2(3) . . . . ?
O4 La1 N1 C7 -117.7(3) 2_666 . . . ?
O5 La1 N1 C7 32.0(4) . . . . ?
O6 La1 N1 C7 150.3(3) . . . . ?
O3 La1 N1 C7 -115.5(3) 2_666 . . . ?
C16 La1 N1 C7 -123.7(3) 2_666 . . . ?
O1 La1 N1 C8 -150.0(3) . . . . ?
O2 La1 N1 C8 -37.0(3) . . . . ?
O3 La1 N1 C8 84.1(3) . . . . ?
O4 La1 N1 C8 121.6(3) 2_666 . . . ?
O5 La1 N1 C8 -88.7(3) . . . . ?
O6 La1 N1 C8 29.6(3) . . . . ?
O3 La1 N1 C8 123.7(3) 2_666 . . . ?
C16 La1 N1 C8 115.6(3) 2_666 . . . ?
La1 O1 C1 C2 -149.4(4) . . . . ?
La1 O1 C1 C6 31.7(8) . . . . ?
O1 C1 C2 C3 178.2(5) . . . . ?
C6 C1 C2 C3 -2.9(7) . . . . ?
O1 C1 C2 C17 -8.1(8) . . . . ?
C6 C1 C2 C17 170.8(5) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C17 C2 C3 C4 -173.2(5) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C2 C3 C4 C21 -179.8(5) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C21 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
C4 C5 C6 C7 171.2(5) . . . . ?
O1 C1 C6 C5 -177.8(4) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
O1 C1 C6 C7 9.8(7) . . . . ?
C2 C1 C6 C7 -169.1(4) . . . . ?
C15 N1 C7 C6 -53.1(5) . . . . ?
C8 N1 C7 C6 -172.3(4) . . . . ?
La1 N1 C7 C6 67.7(4) . . . . ?
C5 C6 C7 N1 125.5(5) . . . . ?
C1 C6 C7 N1 -62.0(6) . . . . ?
C15 N1 C8 C9 -170.2(4) . . . . ?
C7 N1 C8 C9 -49.4(5) . . . . ?
La1 N1 C8 C9 72.6(4) . . . . ?
N1 C8 C9 C10 124.0(5) . . . . ?
N1 C8 C9 C14 -59.2(6) . . . . ?
C14 C9 C10 C11 -2.2(8) . . . . ?
C8 C9 C10 C11 174.7(5) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C25 -177.9(5) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C25 C11 C12 C13 179.1(5) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C11 C12 C13 C29 179.9(5) . . . . ?
La1 O2 C14 C9 21.4(8) . . . . ?
La1 O2 C14 C13 -159.0(4) . . . . ?
C10 C9 C14 O2 -177.0(4) . . . . ?
C8 C9 C14 O2 6.3(7) . . . . ?
C10 C9 C14 C13 3.4(7) . . . . ?
C8 C9 C14 C13 -173.3(4) . . . . ?
C12 C13 C14 O2 178.1(5) . . . . ?
C29 C13 C14 O2 -1.8(7) . . . . ?
C12 C13 C14 C9 -2.3(7) . . . . ?
C29 C13 C14 C9 177.8(5) . . . . ?
C7 N1 C15 C16 159.1(4) . . . . ?
C8 N1 C15 C16 -80.9(5) . . . . ?
La1 N1 C15 C16 36.3(4) . . . . ?
La1 O4 C16 O3 -32.1(5) 2_666 . . . ?
La1 O4 C16 C15 142.6(4) 2_666 . . . ?
La1 O3 C16 O4 150.4(4) . . . . ?
La1 O3 C16 O4 26.9(5) 2_666 . . . ?
La1 O3 C16 C15 -24.3(6) . . . . ?
La1 O3 C16 C15 -147.8(4) 2_666 . . . ?
La1 O3 C16 La1 123.5(3) . . . 2_666 ?
N1 C15 C16 O4 173.5(4) . . . . ?
N1 C15 C16 O3 -11.6(6) . . . . ?
N1 C15 C16 La1 -118.2(6) . . . 2_666 ?
C3 C2 C17 C18 114.1(6) . . . . ?
C1 C2 C17 C18 -59.5(6) . . . . ?
C3 C2 C17 C19 -124.6(6) . . . . ?
C1 C2 C17 C19 61.8(7) . . . . ?
C3 C2 C17 C20 -5.1(7) . . . . ?
C1 C2 C17 C20 -178.7(5) . . . . ?
C5 C4 C21 C23 -73.6(6) . . . . ?
C3 C4 C21 C23 107.6(6) . . . . ?
C5 C4 C21 C24 45.4(7) . . . . ?
C3 C4 C21 C24 -133.4(5) . . . . ?
C5 C4 C21 C22 165.1(5) . . . . ?
C3 C4 C21 C22 -13.7(7) . . . . ?
C10 C11 C25 C26 -7.3(7) . . . . ?
C12 C11 C25 C26 175.2(5) . . . . ?
C10 C11 C25 C28 -129.4(6) . . . . ?
C12 C11 C25 C28 53.0(7) . . . . ?
C10 C11 C25 C27 112.0(6) . . . . ?
C12 C11 C25 C27 -65.5(7) . . . . ?
C12 C13 C29 C31 122.8(6) . . . . ?
C14 C13 C29 C31 -57.2(6) . . . . ?
C12 C13 C29 C32 -114.6(6) . . . . ?
C14 C13 C29 C32 65.4(6) . . . . ?
C12 C13 C29 C30 3.8(7) . . . . ?
C14 C13 C29 C30 -176.3(5) . . . . ?
C36 O5 C33 C34 13.4(12) . . . . ?
La1 O5 C33 C34 158.0(10) . . . . ?
C36 O5 C33 C34' -17.2(12) . . . . ?
La1 O5 C33 C34' 127.5(10) . . . . ?
O5 C33 C34 C35 -19.1(18) . . . . ?
C34' C33 C34 C35 67(2) . . . . ?
C33 C34 C35 C36 19(2) . . . . ?
O5 C33 C34' C35' 21(3) . . . . ?
C34 C33 C34' C35' -82(3) . . . . ?
C33 C34' C35' C36 -13(3) . . . . ?
C34 C35 C36 O5 -11(2) . . . . ?
C34 C35 C36 C35' -96(9) . . . . ?
C33 O5 C36 C35 -1.2(15) . . . . ?
La1 O5 C36 C35 -146.1(13) . . . . ?
C33 O5 C36 C35' 10.5(13) . . . . ?
La1 O5 C36 C35' -134.4(11) . . . . ?
C34' C35' C36 C35 99(9) . . . . ?
C34' C35' C36 O5 1(2) . . . . ?
C40 O6 C37 C38 31.7(12) . . . . ?
C40' O6 C37 C38 -7.9(14) . . . . ?
La1 O6 C37 C38 -173.3(6) . . . . ?
O6 C37 C38 C39 -16.1(12) . . . . ?
C37 C38 C39 C40 -7.1(15) . . . . ?
C37 C38 C39 C40' 32.4(14) . . . . ?
C37 O6 C40 C39 -44.0(18) . . . . ?
C40' O6 C40 C39 77(2) . . . . ?
La1 O6 C40 C39 170.8(8) . . . . ?
C38 C39 C40 O6 33.8(19) . . . . ?
C40' C39 C40 O6 -73(2) . . . . ?
C40 O6 C40' C39 -45.4(14) . . . . ?
C37 O6 C40' C39 24.9(15) . . . . ?
La1 O6 C40' C39 -171.2(5) . . . . ?
C40 C39 C40' O6 48.0(14) . . . . ?
C38 C39 C40' O6 -33.8(14) . . . . ?
C44 O7 C41 C42 -8(2) . . . . ?
O7 C41 C42 C43 -10(2) . . . . ?
C41 C42 C43 C44 23(2) . . . . ?
C41 O7 C44 C43 24(2) . . . . ?
C42 C43 C44 O7 -28(2) . . . . ?
C45 C46 C46' C45 6(6) 2_667 . . . ?
C46 C45 C46' C46 -6(5) 2_667 . . . ?
C46' C45 C46' C46 -3(2) 2_667 . . . ?
C46 C45 C46' C45 -3(3) 2_667 . . 2_667 ?
C46' C45 C46' C45 -0.001(3) 2_667 . . 2_667 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_hy114
_database_code_depnum_ccdc_archive 'CCDC 1471738'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H118 N2 Nd2 O12, 2(C2.50 Cl O0.50), C Cl2, 2(C H2)'
_chemical_formula_sum            'C86 H122 Cl4 N2 Nd2 O13'
_chemical_formula_weight         1822.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   14.5186(6)
_cell_length_b                   14.5365(6)
_cell_length_c                   14.6986(7)
_cell_angle_alpha                116.671(5)
_cell_angle_beta                 90.548(4)
_cell_angle_gamma                119.262(5)
_cell_volume                     2311.67(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      3.7560
_cell_measurement_theta_max      28.7270

_exptl_crystal_description       block
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15826
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8037
_reflns_number_gt                7805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0400P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8037
_refine_ls_number_parameters     541
_refine_ls_number_restraints     930
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_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
Nd1 Nd 0.09330(2) 0.53110(3) 0.34416(2) 0.02375(10) Uani 1 1 d . . .
O1 O 0.2563(3) 0.5928(4) 0.3133(3) 0.0305(8) Uani 1 1 d . . .
O2 O -0.0205(3) 0.3388(3) 0.2100(3) 0.0299(8) Uani 1 1 d . . .
O3 O 0.1188(3) 0.5582(4) 0.5199(3) 0.0321(8) Uani 1 1 d . A .
O4 O 0.0581(3) 0.4480(4) 0.5984(3) 0.0342(9) Uani 1 1 d . . .
O5 O 0.2055(4) 0.7680(4) 0.4729(4) 0.0567(13) Uani 1 1 d . . .
O6 O 0.0480(4) 0.6020(5) 0.2324(4) 0.0472(11) Uani 1 1 d . . .
N1 N 0.1579(3) 0.4008(4) 0.3666(3) 0.0236(9) Uani 1 1 d . . .
C1 C 0.3383(4) 0.5750(5) 0.3036(4) 0.0277(10) Uani 1 1 d U A .
C2 C 0.4131(4) 0.6151(5) 0.2479(4) 0.0307(11) Uani 1 1 d U . .
C3 C 0.4933(4) 0.5887(5) 0.2392(4) 0.0333(11) Uani 1 1 d U . .
H3A H 0.5428 0.6156 0.2033 0.040 Uiso 1 1 calc R . .
C4 C 0.5045(4) 0.5239(6) 0.2812(4) 0.0334(11) Uani 1 1 d U . .
C5 C 0.4315(4) 0.4884(5) 0.3373(4) 0.0309(10) Uani 1 1 d U A .
H5A H 0.4370 0.4462 0.3672 0.037 Uiso 1 1 calc R . .
C6 C 0.3507(4) 0.5144(5) 0.3498(4) 0.0271(10) Uani 1 1 d U . .
C7 C 0.2793(4) 0.4814(5) 0.4189(4) 0.0278(10) Uani 1 1 d U A .
H7A H 0.2998 0.4403 0.4435 0.033 Uiso 1 1 calc R . .
H7B H 0.2961 0.5573 0.4812 0.033 Uiso 1 1 calc R . .
C8 C 0.1323(4) 0.2917(5) 0.2648(4) 0.0263(9) Uani 1 1 d U A .
H8A H 0.1669 0.2547 0.2784 0.032 Uiso 1 1 calc R . .
H8B H 0.1659 0.3195 0.2178 0.032 Uiso 1 1 calc R . .
C9 C 0.0109(4) 0.1925(5) 0.2066(4) 0.0255(9) Uani 1 1 d U . .
C10 C -0.0254(4) 0.0717(5) 0.1729(4) 0.0277(10) Uani 1 1 d U A .
H10A H 0.0225 0.0561 0.1956 0.033 Uiso 1 1 calc R . .
C11 C -0.1309(4) -0.0267(5) 0.1062(4) 0.0302(10) Uani 1 1 d U . .
C12 C -0.1987(5) 0.0018(5) 0.0741(5) 0.0334(11) Uani 1 1 d U A .
H12A H -0.2693 -0.0628 0.0284 0.040 Uiso 1 1 calc R . .
C13 C -0.1666(4) 0.1227(5) 0.1068(5) 0.0332(11) Uani 1 1 d U . .
C14 C -0.0591(4) 0.2204(5) 0.1748(4) 0.0288(10) Uani 1 1 d U A .
C15 C 0.1016(4) 0.3646(5) 0.4392(4) 0.0272(10) Uani 1 1 d U A .
H15A H 0.1416 0.3441 0.4713 0.033 Uiso 1 1 calc R . .
H15B H 0.0278 0.2914 0.3984 0.033 Uiso 1 1 calc R . .
C16 C 0.0937(4) 0.4657(5) 0.5264(4) 0.0291(11) Uani 1 1 d U . .
C17 C 0.4026(5) 0.6825(5) 0.1970(5) 0.0347(12) Uani 1 1 d U . .
C18 C 0.4087(6) 0.7979(6) 0.2802(6) 0.0472(15) Uani 1 1 d U . .
H18A H 0.4777 0.8520 0.3353 0.071 Uiso 1 1 calc R . .
H18B H 0.3489 0.7748 0.3105 0.071 Uiso 1 1 calc R . .
H18C H 0.4033 0.8397 0.2471 0.071 Uiso 1 1 calc R . .
C19 C 0.4952(5) 0.7246(7) 0.1459(6) 0.0473(15) Uani 1 1 d U . .
H19A H 0.5655 0.7801 0.1994 0.071 Uiso 1 1 calc R . .
H19B H 0.4850 0.7660 0.1149 0.071 Uiso 1 1 calc R . .
H19C H 0.4927 0.6540 0.0915 0.071 Uiso 1 1 calc R . .
C20 C 0.2927(5) 0.5945(6) 0.1071(5) 0.0415(13) Uani 1 1 d U . .
H20A H 0.2324 0.5664 0.1356 0.062 Uiso 1 1 calc R . .
H20B H 0.2921 0.5250 0.0532 0.062 Uiso 1 1 calc R . .
H20C H 0.2852 0.6374 0.0764 0.062 Uiso 1 1 calc R . .
C21 C 0.5966(5) 0.4999(6) 0.2687(5) 0.0402(13) Uani 1 1 d U . .
C22 C 0.7071(6) 0.6205(8) 0.3423(6) 0.065(2) Uani 1 1 d U . .
H22A H 0.7048 0.6513 0.4147 0.098 Uiso 1 1 calc R . .
H22B H 0.7209 0.6802 0.3232 0.098 Uiso 1 1 calc R . .
H22C H 0.7651 0.6059 0.3353 0.098 Uiso 1 1 calc R . .
C23 C 0.6022(6) 0.4525(8) 0.1537(5) 0.0538(17) Uani 1 1 d U . .
H23A H 0.6122 0.5107 0.1339 0.081 Uiso 1 1 calc R . .
H23B H 0.5347 0.3743 0.1069 0.081 Uiso 1 1 calc R . .
H23C H 0.6632 0.4429 0.1482 0.081 Uiso 1 1 calc R . .
C24 C 0.5811(6) 0.4072(8) 0.2992(6) 0.0561(17) Uani 1 1 d U . .
H24A H 0.5774 0.4362 0.3712 0.084 Uiso 1 1 calc R . .
H24B H 0.6423 0.3980 0.2936 0.084 Uiso 1 1 calc R . .
H24C H 0.5138 0.3289 0.2521 0.084 Uiso 1 1 calc R . .
C25 C -0.1689(5) -0.1608(5) 0.0676(5) 0.0357(12) Uani 1 1 d U A .
C26 C -0.1927(6) -0.1850(6) 0.1594(6) 0.0529(16) Uani 1 1 d U . .
H26A H -0.2163 -0.2684 0.1356 0.079 Uiso 1 1 calc R A .
H26B H -0.2498 -0.1726 0.1811 0.079 Uiso 1 1 calc R . .
H26C H -0.1268 -0.1291 0.2185 0.079 Uiso 1 1 calc R . .
C27 C -0.2733(6) -0.2538(7) -0.0282(7) 0.064(2) Uani 1 1 d U . .
H27A H -0.2589 -0.2391 -0.0856 0.096 Uiso 1 1 calc R A .
H27B H -0.3323 -0.2444 -0.0082 0.096 Uiso 1 1 calc R . .
H27C H -0.2941 -0.3361 -0.0509 0.096 Uiso 1 1 calc R . .
C28 C -0.0787(5) -0.1812(5) 0.0346(5) 0.0383(13) Uani 1 1 d U . .
H28A H -0.0633 -0.1670 -0.0229 0.057 Uiso 1 1 calc R A .
H28B H -0.1026 -0.2645 0.0118 0.057 Uiso 1 1 calc R . .
H28C H -0.0130 -0.1250 0.0940 0.057 Uiso 1 1 calc R . .
C29 C -0.2449(5) 0.1443(6) 0.0606(5) 0.0424(13) Uani 1 1 d U A .
C30 C -0.3564(6) 0.0252(7) -0.0132(7) 0.065(2) Uani 1 1 d U . .
H30A H -0.3450 -0.0306 -0.0709 0.098 Uiso 1 1 calc R A .
H30B H -0.4009 0.0438 -0.0410 0.098 Uiso 1 1 calc R . .
H30C H -0.3934 -0.0124 0.0261 0.098 Uiso 1 1 calc R . .
C31 C -0.2681(6) 0.2302(7) 0.1516(6) 0.0550(17) Uani 1 1 d U . .
H31A H -0.3031 0.1922 0.1912 0.082 Uiso 1 1 calc R A .
H31B H -0.3159 0.2442 0.1222 0.082 Uiso 1 1 calc R . .
H31C H -0.1998 0.3075 0.1980 0.082 Uiso 1 1 calc R . .
C32 C -0.1891(6) 0.2031(7) -0.0049(6) 0.0539(16) Uani 1 1 d U . .
H32A H -0.1757 0.1484 -0.0614 0.081 Uiso 1 1 calc R A .
H32B H -0.1203 0.2802 0.0406 0.081 Uiso 1 1 calc R . .
H32C H -0.2367 0.2171 -0.0346 0.081 Uiso 1 1 calc R . .
C33 C 0.1787(17) 0.8438(19) 0.5427(16) 0.073(3) Uani 0.50 1 d PU A 2
H33A H 0.0994 0.8021 0.5309 0.088 Uiso 0.50 1 calc PR A 2
H33B H 0.2063 0.9173 0.5389 0.088 Uiso 0.50 1 calc PR A 2
C34 C 0.240(2) 0.876(3) 0.653(2) 0.073(4) Uani 0.40 1 d PU A 2
H34C H 0.2569 0.9552 0.7089 0.087 Uiso 0.40 1 calc PR A 2
H34D H 0.1910 0.8142 0.6695 0.087 Uiso 0.40 1 calc PR A 2
C35 C 0.3402(17) 0.8790(19) 0.6513(15) 0.081(4) Uani 0.50 1 d PU A 2
H35A H 0.4064 0.9619 0.6904 0.097 Uiso 0.50 1 calc PR A 2
H35B H 0.3440 0.8265 0.6726 0.097 Uiso 0.50 1 calc PR A 2
C33' C 0.1462(15) 0.8366(16) 0.4988(14) 0.060(3) Uani 0.50 1 d PU A 1
H33C H 0.0675 0.7828 0.4858 0.072 Uiso 0.50 1 calc PR A 1
H33D H 0.1593 0.8810 0.4620 0.072 Uiso 0.50 1 calc PR A 1
C34' C 0.2143(14) 0.9276(16) 0.6252(13) 0.086(4) Uani 0.60 1 d PU A 1
H34A H 0.2561 1.0124 0.6422 0.104 Uiso 0.60 1 calc PR A 1
H34B H 0.1622 0.9193 0.6665 0.104 Uiso 0.60 1 calc PR A 1
C35' C 0.2849(18) 0.902(2) 0.6539(18) 0.072(3) Uani 0.50 1 d PU A 1
H35C H 0.2512 0.8506 0.6838 0.087 Uiso 0.50 1 calc PR A 1
H35D H 0.3525 0.9783 0.7067 0.087 Uiso 0.50 1 calc PR A 1
C36 C 0.3121(9) 0.8280(9) 0.5412(8) 0.083(2) Uani 1 1 d U A .
H36A H 0.3743 0.8269 0.5287 0.099 Uiso 1 1 calc R B 1
C37 C -0.0657(8) 0.5441(10) 0.1741(10) 0.091(2) Uani 1 1 d U A .
H37A H -0.0874 0.4731 0.1044 0.110 Uiso 1 1 calc R . .
H37B H -0.1161 0.5175 0.2130 0.110 Uiso 1 1 calc R . .
C38 C -0.0659(10) 0.6376(11) 0.1646(12) 0.116(3) Uani 1 1 d U . .
H38A H -0.0895 0.6089 0.0899 0.139 Uiso 1 1 calc R A .
H38B H -0.1183 0.6529 0.1978 0.139 Uiso 1 1 calc R . .
C39 C 0.0370(9) 0.7456(10) 0.2120(11) 0.099(3) Uani 1 1 d U A .
H39A H 0.0396 0.8064 0.2792 0.119 Uiso 1 1 calc R . .
H39B H 0.0558 0.7793 0.1660 0.119 Uiso 1 1 calc R . .
C40 C 0.1148(8) 0.7118(9) 0.2295(9) 0.083(2) Uani 1 1 d U A .
H40A H 0.1478 0.6967 0.1718 0.099 Uiso 1 1 calc R . .
H40B H 0.1731 0.7771 0.2961 0.099 Uiso 1 1 calc R . .
C42 C -0.071(2) -0.033(3) 0.482(3) 0.158(15) Uani 0.50 1 d P . .
Cl3 Cl 0.0325(5) 0.0727(5) 0.4516(5) 0.201(2) Uani 1 1 d . . .
C43 C 0.238(3) 0.073(3) 0.333(3) 0.137(6) Uani 0.50 1 d PU . .
O44 O 0.4292(19) 0.179(2) 0.403(3) 0.220(15) Uani 0.50 1 d P . .
Cl1 Cl 0.3313(11) 0.1945(10) 0.3729(9) 0.166(4) Uani 0.50 1 d P . .
Cl2 Cl 0.3764(8) 0.0571(9) 0.4237(9) 0.169(4) Uani 0.50 1 d P . .
C41 C 0.2595(13) 0.0533(16) 0.4141(13) 0.143(5) Uani 1 1 d U . .
C45 C 0.375(3) 0.165(4) 0.478(3) 0.133(6) Uani 0.50 1 d PU . .
C46 C 0.322(3) 0.106(4) 0.297(3) 0.156(7) Uani 0.50 1 d PU . .


_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
Nd1 O2 2.215(4) . ?
Nd1 O1 2.218(4) . ?
Nd1 O3 2.426(4) . ?
Nd1 O4 2.469(4) 2_566 ?
Nd1 O6 2.521(4) . ?
Nd1 O5 2.588(5) . ?
Nd1 N1 2.621(4) . ?
O1 C1 1.332(6) . ?
O2 C14 1.340(7) . ?
O3 C16 1.261(7) . ?
O4 C16 1.255(6) . ?
O4 Nd1 2.469(4) 2_566 ?
O5 C33 1.35(2) . ?
O5 C36 1.424(11) . ?
O5 C33' 1.544(16) . ?
O6 C40 1.428(10) . ?
O6 C37 1.461(10) . ?
N1 C15 1.478(6) . ?
N1 C8 1.476(6) . ?
N1 C7 1.489(6) . ?
C1 C6 1.399(7) . ?
C1 C2 1.421(7) . ?
C2 C3 1.384(8) . ?
C2 C17 1.532(8) . ?
C3 C4 1.401(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(8) . ?
C4 C21 1.533(7) . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.519(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.516(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.385(7) . ?
C9 C14 1.406(7) . ?
C10 C11 1.387(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(8) . ?
C11 C25 1.541(8) . ?
C12 C13 1.404(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(8) . ?
C13 C29 1.544(8) . ?
C15 C16 1.514(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.527(9) . ?
C17 C19 1.541(8) . ?
C17 C20 1.541(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.521(10) . ?
C21 C22 1.528(9) . ?
C21 C23 1.534(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.518(8) . ?
C25 C27 1.535(9) . ?
C25 C26 1.543(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.528(9) . ?
C29 C31 1.543(9) . ?
C29 C32 1.545(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.59(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.43(3) . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C35 C36 1.40(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C33' C34' 1.63(2) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.36(3) . ?
C34' H34A 0.9700 . ?
C34' H34B 0.9700 . ?
C35' C36 1.70(2) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36 H36A 0.9300 . ?
C37 C38 1.428(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.374(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.494(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 Cl3 1.54(2) 2_556 ?
C42 C42 1.74(6) 2_556 ?
C42 Cl3 1.79(3) . ?
Cl3 C42 1.54(2) 2_556 ?
C43 C46 1.29(4) . ?
C43 Cl1 1.42(3) . ?
C43 C41 1.42(3) . ?
O44 C45 1.40(4) . ?
O44 Cl1 1.63(3) . ?
O44 C46 1.68(4) . ?
O44 Cl2 1.73(3) . ?
Cl1 C46 1.21(4) . ?
Cl1 C45 1.96(3) . ?
Cl1 C41 2.168(18) . ?
Cl2 C45 1.41(4) . ?
Cl2 C41 1.674(19) . ?
C41 C45 1.50(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
O2 Nd1 O1 105.36(14) . . ?
O2 Nd1 O3 115.88(14) . . ?
O1 Nd1 O3 107.05(13) . . ?
O2 Nd1 O4 93.57(14) . 2_566 ?
O1 Nd1 O4 156.08(14) . 2_566 ?
O3 Nd1 O4 76.42(12) . 2_566 ?
O2 Nd1 O6 88.02(15) . . ?
O1 Nd1 O6 88.82(14) . . ?
O3 Nd1 O6 145.17(14) . . ?
O4 Nd1 O6 77.17(13) 2_566 . ?
O2 Nd1 O5 165.83(16) . . ?
O1 Nd1 O5 77.00(15) . . ?
O3 Nd1 O5 75.83(15) . . ?
O4 Nd1 O5 81.14(15) 2_566 . ?
O6 Nd1 O5 78.01(17) . . ?
O2 Nd1 N1 73.94(13) . . ?
O1 Nd1 N1 73.74(13) . . ?
O3 Nd1 N1 64.60(12) . . ?
O4 Nd1 N1 126.63(12) 2_566 . ?
O6 Nd1 N1 150.06(14) . . ?
O5 Nd1 N1 119.72(16) . . ?
C1 O1 Nd1 145.6(3) . . ?
C14 O2 Nd1 144.3(3) . . ?
C16 O3 Nd1 118.3(3) . . ?
C16 O4 Nd1 123.9(3) . 2_566 ?
C33 O5 C36 95.6(10) . . ?
C33 O5 C33' 28.3(9) . . ?
C36 O5 C33' 118.9(9) . . ?
C33 O5 Nd1 132.1(9) . . ?
C36 O5 Nd1 119.0(5) . . ?
C33' O5 Nd1 119.7(8) . . ?
C40 O6 C37 107.2(6) . . ?
C40 O6 Nd1 130.0(5) . . ?
C37 O6 Nd1 121.6(4) . . ?
C15 N1 C8 111.3(4) . . ?
C15 N1 C7 108.8(4) . . ?
C8 N1 C7 109.2(4) . . ?
C15 N1 Nd1 105.6(3) . . ?
C8 N1 Nd1 113.2(3) . . ?
C7 N1 Nd1 108.7(3) . . ?
O1 C1 C6 118.7(5) . . ?
O1 C1 C2 122.3(5) . . ?
C6 C1 C2 119.0(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 C17 121.6(5) . . ?
C1 C2 C17 120.4(5) . . ?
C2 C3 C4 124.0(5) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C5 C4 C3 116.6(5) . . ?
C5 C4 C21 122.9(5) . . ?
C3 C4 C21 120.4(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 118.8(5) . . ?
C1 C6 C7 120.4(5) . . ?
N1 C7 C6 115.6(4) . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 C9 116.2(4) . . ?
N1 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C14 120.9(5) . . ?
C10 C9 C8 118.2(4) . . ?
C14 C9 C8 120.3(5) . . ?
C9 C10 C11 122.0(5) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C12 116.6(5) . . ?
C10 C11 C25 121.2(5) . . ?
C12 C11 C25 122.1(5) . . ?
C11 C12 C13 123.7(5) . . ?
C11 C12 H12A 118.1 . . ?
C13 C12 H12A 118.1 . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 C29 119.8(5) . . ?
C14 C13 C29 121.8(5) . . ?
O2 C14 C9 118.7(5) . . ?
O2 C14 C13 122.7(5) . . ?
C9 C14 C13 118.5(5) . . ?
N1 C15 C16 112.5(4) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 O3 124.9(5) . . ?
O4 C16 C15 116.6(5) . . ?
O3 C16 C15 118.5(4) . . ?
C18 C17 C2 110.7(5) . . ?
C18 C17 C19 107.0(5) . . ?
C2 C17 C19 112.5(5) . . ?
C18 C17 C20 110.5(5) . . ?
C2 C17 C20 109.5(5) . . ?
C19 C17 C20 106.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 107.4(6) . . ?
C24 C21 C4 112.3(5) . . ?
C22 C21 C4 109.1(5) . . ?
C24 C21 C23 109.0(6) . . ?
C22 C21 C23 108.6(6) . . ?
C4 C21 C23 110.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 108.2(5) . . ?
C28 C25 C11 110.1(5) . . ?
C27 C25 C11 111.6(5) . . ?
C28 C25 C26 108.5(5) . . ?
C27 C25 C26 109.2(6) . . ?
C11 C25 C26 109.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C13 113.0(5) . . ?
C30 C29 C31 107.2(6) . . ?
C13 C29 C31 110.0(5) . . ?
C30 C29 C32 107.9(6) . . ?
C13 C29 C32 108.2(5) . . ?
C31 C29 C32 110.5(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 101.1(17) . . ?
O5 C33 H33A 111.5 . . ?
C34 C33 H33A 111.5 . . ?
O5 C33 H33B 111.5 . . ?
C34 C33 H33B 111.5 . . ?
H33A C33 H33B 109.4 . . ?
C35 C34 C33 112.6(19) . . ?
C35 C34 H34C 109.1 . . ?
C33 C34 H34C 109.1 . . ?
C35 C34 H34D 109.1 . . ?
C33 C34 H34D 109.1 . . ?
H34C C34 H34D 107.8 . . ?
C36 C35 C34 89.9(17) . . ?
C36 C35 H35A 113.7 . . ?
C34 C35 H35A 113.7 . . ?
C36 C35 H35B 113.7 . . ?
C34 C35 H35B 113.7 . . ?
H35A C35 H35B 110.9 . . ?
O5 C33' C34' 94.6(12) . . ?
O5 C33' H33C 112.8 . . ?
C34' C33' H33C 112.8 . . ?
O5 C33' H33D 112.8 . . ?
C34' C33' H33D 112.8 . . ?
H33C C33' H33D 110.3 . . ?
C35' C34' C33' 112.8(16) . . ?
C35' C34' H34A 109.0 . . ?
C33' C34' H34A 109.0 . . ?
C35' C34' H34B 109.0 . . ?
C33' C34' H34B 109.0 . . ?
H34A C34' H34B 107.8 . . ?
C34' C35' C36 106.6(16) . . ?
C34' C35' H35C 110.4 . . ?
C36 C35' H35C 110.4 . . ?
C34' C35' H35D 110.4 . . ?
C36 C35' H35D 110.4 . . ?
H35C C35' H35D 108.6 . . ?
C35 C36 O5 126.1(12) . . ?
C35 C36 C35' 36.4(11) . . ?
O5 C36 C35' 94.5(10) . . ?
C35 C36 H36A 99.1 . . ?
O5 C36 H36A 132.8 . . ?
C35' C36 H36A 132.8 . . ?
C38 C37 O6 105.1(8) . . ?
C38 C37 H37A 110.7 . . ?
O6 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
O6 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 111.5(9) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 105.5(9) . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
O6 C40 C39 104.8(8) . . ?
O6 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O6 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
Cl3 C42 C42 65.9(15) 2_556 2_556 ?
Cl3 C42 Cl3 117.8(17) 2_556 . ?
C42 C42 Cl3 51.8(13) 2_556 . ?
C42 Cl3 C42 62.2(17) 2_556 . ?
C46 C43 Cl1 53(2) . . ?
C46 C43 C41 109(3) . . ?
Cl1 C43 C41 100(2) . . ?
C45 O44 Cl1 80(2) . . ?
C45 O44 C46 101(2) . . ?
Cl1 O44 C46 42.7(16) . . ?
C45 O44 Cl2 52.5(19) . . ?
Cl1 O44 Cl2 110.2(15) . . ?
C46 O44 Cl2 94.7(18) . . ?
C46 Cl1 C43 58(2) . . ?
C46 Cl1 O44 71(2) . . ?
C43 Cl1 O44 100.6(18) . . ?
C46 Cl1 C45 95(2) . . ?
C43 Cl1 C45 82.2(16) . . ?
O44 Cl1 C45 44.7(15) . . ?
C46 Cl1 C41 76.1(18) . . ?
C43 Cl1 C41 40.3(12) . . ?
O44 Cl1 C41 73.2(11) . . ?
C45 Cl1 C41 42.3(11) . . ?
C45 Cl2 C41 57.5(15) . . ?
C45 Cl2 O44 51.6(16) . . ?
C41 Cl2 O44 85.3(12) . . ?
C43 C41 C45 101(2) . . ?
C43 C41 Cl2 112.1(18) . . ?
C45 C41 Cl2 52.5(16) . . ?
C43 C41 Cl1 40.1(14) . . ?
C45 C41 Cl1 61.3(14) . . ?
Cl2 C41 Cl1 90.6(8) . . ?
O44 C45 Cl2 76(2) . . ?
O44 C45 C41 105(3) . . ?
Cl2 C45 C41 70(2) . . ?
O44 C45 Cl1 55.1(16) . . ?
Cl2 C45 Cl1 109(2) . . ?
C41 C45 Cl1 76.4(16) . . ?
Cl1 C46 C43 69(3) . . ?
Cl1 C46 O44 66(2) . . ?
C43 C46 O44 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Nd1 O1 C1 -63.7(6) . . . . ?
O3 Nd1 O1 C1 60.2(6) . . . . ?
O4 Nd1 O1 C1 155.1(5) 2_566 . . . ?
O6 Nd1 O1 C1 -151.3(6) . . . . ?
O5 Nd1 O1 C1 130.7(6) . . . . ?
N1 Nd1 O1 C1 4.0(6) . . . . ?
O1 Nd1 O2 C14 86.3(6) . . . . ?
O3 Nd1 O2 C14 -31.8(6) . . . . ?
O4 Nd1 O2 C14 -108.4(6) 2_566 . . . ?
O6 Nd1 O2 C14 174.5(6) . . . . ?
O5 Nd1 O2 C14 -175.9(6) . . . . ?
N1 Nd1 O2 C14 18.7(5) . . . . ?
O2 Nd1 O3 C16 19.2(4) . . . . ?
O1 Nd1 O3 C16 -97.9(4) . . . . ?
O4 Nd1 O3 C16 106.6(4) 2_566 . . . ?
O6 Nd1 O3 C16 148.3(3) . . . . ?
O5 Nd1 O3 C16 -169.3(4) . . . . ?
N1 Nd1 O3 C16 -36.0(3) . . . . ?
O2 Nd1 O5 C33 77.5(14) . . . . ?
O1 Nd1 O5 C33 178.8(13) . . . . ?
O3 Nd1 O5 C33 -69.6(13) . . . . ?
O4 Nd1 O5 C33 8.6(13) 2_566 . . . ?
O6 Nd1 O5 C33 87.2(13) . . . . ?
N1 Nd1 O5 C33 -118.8(13) . . . . ?
O2 Nd1 O5 C36 -151.8(7) . . . . ?
O1 Nd1 O5 C36 -50.5(6) . . . . ?
O3 Nd1 O5 C36 61.2(6) . . . . ?
O4 Nd1 O5 C36 139.3(6) 2_566 . . . ?
O6 Nd1 O5 C36 -142.0(6) . . . . ?
N1 Nd1 O5 C36 12.0(6) . . . . ?
O2 Nd1 O5 C33' 45.8(11) . . . . ?
O1 Nd1 O5 C33' 147.1(8) . . . . ?
O3 Nd1 O5 C33' -101.2(8) . . . . ?
O4 Nd1 O5 C33' -23.1(8) 2_566 . . . ?
O6 Nd1 O5 C33' 55.6(8) . . . . ?
N1 Nd1 O5 C33' -150.4(8) . . . . ?
O2 Nd1 O6 C40 -148.2(7) . . . . ?
O1 Nd1 O6 C40 -42.8(7) . . . . ?
O3 Nd1 O6 C40 76.1(7) . . . . ?
O4 Nd1 O6 C40 117.6(7) 2_566 . . . ?
O5 Nd1 O6 C40 34.1(7) . . . . ?
N1 Nd1 O6 C40 -96.2(8) . . . . ?
O2 Nd1 O6 C37 46.1(7) . . . . ?
O1 Nd1 O6 C37 151.5(7) . . . . ?
O3 Nd1 O6 C37 -89.6(7) . . . . ?
O4 Nd1 O6 C37 -48.1(7) 2_566 . . . ?
O5 Nd1 O6 C37 -131.6(7) . . . . ?
N1 Nd1 O6 C37 98.1(7) . . . . ?
O2 Nd1 N1 C15 -93.7(3) . . . . ?
O1 Nd1 N1 C15 154.5(3) . . . . ?
O3 Nd1 N1 C15 36.1(3) . . . . ?
O4 Nd1 N1 C15 -11.3(4) 2_566 . . . ?
O6 Nd1 N1 C15 -148.8(3) . . . . ?
O5 Nd1 N1 C15 90.4(3) . . . . ?
O2 Nd1 N1 C8 28.3(3) . . . . ?
O1 Nd1 N1 C8 -83.5(3) . . . . ?
O3 Nd1 N1 C8 158.0(3) . . . . ?
O4 Nd1 N1 C8 110.6(3) 2_566 . . . ?
O6 Nd1 N1 C8 -26.8(5) . . . . ?
O5 Nd1 N1 C8 -147.6(3) . . . . ?
O2 Nd1 N1 C7 149.7(3) . . . . ?
O1 Nd1 N1 C7 37.9(3) . . . . ?
O3 Nd1 N1 C7 -80.5(3) . . . . ?
O4 Nd1 N1 C7 -127.9(3) 2_566 . . . ?
O6 Nd1 N1 C7 94.6(4) . . . . ?
O5 Nd1 N1 C7 -26.2(3) . . . . ?
Nd1 O1 C1 C6 -21.4(9) . . . . ?
Nd1 O1 C1 C2 158.4(4) . . . . ?
O1 C1 C2 C3 -177.9(5) . . . . ?
C6 C1 C2 C3 1.9(8) . . . . ?
O1 C1 C2 C17 0.6(8) . . . . ?
C6 C1 C2 C17 -179.6(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C17 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C2 C3 C4 C21 -179.4(5) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C21 C4 C5 C6 178.2(5) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C4 C5 C6 C7 -175.5(5) . . . . ?
O1 C1 C6 C5 176.8(5) . . . . ?
C2 C1 C6 C5 -3.0(8) . . . . ?
O1 C1 C6 C7 -6.2(8) . . . . ?
C2 C1 C6 C7 174.0(5) . . . . ?
C15 N1 C7 C6 172.9(4) . . . . ?
C8 N1 C7 C6 51.3(6) . . . . ?
Nd1 N1 C7 C6 -72.6(5) . . . . ?
C5 C6 C7 N1 -124.7(5) . . . . ?
C1 C6 C7 N1 58.2(7) . . . . ?
C15 N1 C8 C9 53.4(6) . . . . ?
C7 N1 C8 C9 173.4(4) . . . . ?
Nd1 N1 C8 C9 -65.3(5) . . . . ?
N1 C8 C9 C10 -129.5(5) . . . . ?
N1 C8 C9 C14 59.3(6) . . . . ?
C14 C9 C10 C11 0.5(8) . . . . ?
C8 C9 C10 C11 -170.6(5) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C9 C10 C11 C25 178.7(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C25 C11 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C11 C12 C13 C29 175.7(5) . . . . ?
Nd1 O2 C14 C9 -31.1(8) . . . . ?
Nd1 O2 C14 C13 149.2(5) . . . . ?
C10 C9 C14 O2 179.6(5) . . . . ?
C8 C9 C14 O2 -9.5(7) . . . . ?
C10 C9 C14 C13 -0.8(8) . . . . ?
C8 C9 C14 C13 170.2(5) . . . . ?
C12 C13 C14 O2 179.7(5) . . . . ?
C29 C13 C14 O2 5.0(8) . . . . ?
C12 C13 C14 C9 0.0(8) . . . . ?
C29 C13 C14 C9 -174.6(5) . . . . ?
C8 N1 C15 C16 -160.8(4) . . . . ?
C7 N1 C15 C16 78.9(5) . . . . ?
Nd1 N1 C15 C16 -37.6(5) . . . . ?
Nd1 O4 C16 O3 48.4(7) 2_566 . . . ?
Nd1 O4 C16 C15 -128.8(4) 2_566 . . . ?
Nd1 O3 C16 O4 -148.7(4) . . . . ?
Nd1 O3 C16 C15 28.4(6) . . . . ?
N1 C15 C16 O4 -172.3(4) . . . . ?
N1 C15 C16 O3 10.3(7) . . . . ?
C3 C2 C17 C18 -124.4(6) . . . . ?
C1 C2 C17 C18 57.2(7) . . . . ?
C3 C2 C17 C19 -4.8(8) . . . . ?
C1 C2 C17 C19 176.8(5) . . . . ?
C3 C2 C17 C20 113.6(6) . . . . ?
C1 C2 C17 C20 -64.8(7) . . . . ?
C5 C4 C21 C24 14.3(8) . . . . ?
C3 C4 C21 C24 -168.5(6) . . . . ?
C5 C4 C21 C22 -104.6(7) . . . . ?
C3 C4 C21 C22 72.7(7) . . . . ?
C5 C4 C21 C23 136.2(6) . . . . ?
C3 C4 C21 C23 -46.5(8) . . . . ?
C10 C11 C25 C28 -43.5(7) . . . . ?
C12 C11 C25 C28 134.7(6) . . . . ?
C10 C11 C25 C27 -163.7(6) . . . . ?
C12 C11 C25 C27 14.5(8) . . . . ?
C10 C11 C25 C26 75.5(7) . . . . ?
C12 C11 C25 C26 -106.3(6) . . . . ?
C12 C13 C29 C30 4.1(9) . . . . ?
C14 C13 C29 C30 178.7(6) . . . . ?
C12 C13 C29 C31 123.9(6) . . . . ?
C14 C13 C29 C31 -61.5(8) . . . . ?
C12 C13 C29 C32 -115.3(6) . . . . ?
C14 C13 C29 C32 59.3(7) . . . . ?
C36 O5 C33 C34 -33.4(15) . . . . ?
C33' O5 C33 C34 179(3) . . . . ?
Nd1 O5 C33 C34 104.9(15) . . . . ?
O5 C33 C34 C35 32(3) . . . . ?
C33 C34 C35 C36 -10(2) . . . . ?
C33 O5 C33' C34' 14(2) . . . . ?
C36 O5 C33' C34' -23.6(13) . . . . ?
Nd1 O5 C33' C34' 138.9(8) . . . . ?
O5 C33' C34' C35' -3.2(19) . . . . ?
C33' C34' C35' C36 23(2) . . . . ?
C34 C35 C36 O5 -16(2) . . . . ?
C34 C35 C36 C35' 18(2) . . . . ?
C33 O5 C36 C35 37.2(17) . . . . ?
C33' O5 C36 C35 54.1(17) . . . . ?
Nd1 O5 C36 C35 -108.4(14) . . . . ?
C33 O5 C36 C35' 17.7(13) . . . . ?
C33' O5 C36 C35' 34.7(13) . . . . ?
Nd1 O5 C36 C35' -127.9(9) . . . . ?
C34' C35' C36 C35 174(3) . . . . ?
C34' C35' C36 O5 -32.9(16) . . . . ?
C40 O6 C37 C38 -15.3(12) . . . . ?
Nd1 O6 C37 C38 153.3(8) . . . . ?
O6 C37 C38 C39 -0.1(16) . . . . ?
C37 C38 C39 C40 14.6(17) . . . . ?
C37 O6 C40 C39 23.8(11) . . . . ?
Nd1 O6 C40 C39 -143.5(7) . . . . ?
C38 C39 C40 O6 -23.6(14) . . . . ?
Cl3 C42 Cl3 C42 0.000(3) 2_556 . . 2_556 ?
C41 C43 Cl1 C46 107(4) . . . . ?
C46 C43 Cl1 O44 -60(3) . . . . ?
C41 C43 Cl1 O44 47(3) . . . . ?
C46 C43 Cl1 C45 -101(3) . . . . ?
C41 C43 Cl1 C45 6(2) . . . . ?
C46 C43 Cl1 C41 -107(4) . . . . ?
C45 O44 Cl1 C46 -118(3) . . . . ?
Cl2 O44 Cl1 C46 -74(3) . . . . ?
C45 O44 Cl1 C43 -67(3) . . . . ?
C46 O44 Cl1 C43 51(2) . . . . ?
Cl2 O44 Cl1 C43 -24(3) . . . . ?
C46 O44 Cl1 C45 118(3) . . . . ?
Cl2 O44 Cl1 C45 43.8(19) . . . . ?
C45 O44 Cl1 C41 -37.5(19) . . . . ?
C46 O44 Cl1 C41 80.7(19) . . . . ?
Cl2 O44 Cl1 C41 6.3(17) . . . . ?
Cl1 O44 Cl2 C45 -59(2) . . . . ?
C46 O44 Cl2 C45 -100(3) . . . . ?
C45 O44 Cl2 C41 52(2) . . . . ?
Cl1 O44 Cl2 C41 -8(2) . . . . ?
C46 O44 Cl2 C41 -49(2) . . . . ?
C46 C43 C41 C45 45(4) . . . . ?
Cl1 C43 C41 C45 -9(3) . . . . ?
C46 C43 C41 Cl2 -9(4) . . . . ?
Cl1 C43 C41 Cl2 -62(3) . . . . ?
C46 C43 C41 Cl1 54(3) . . . . ?
C45 Cl2 C41 C43 87(2) . . . . ?
O44 Cl2 C41 C43 40(2) . . . . ?
O44 Cl2 C41 C45 -46.6(18) . . . . ?
C45 Cl2 C41 Cl1 52.1(16) . . . . ?
O44 Cl2 C41 Cl1 5.5(14) . . . . ?
C46 Cl1 C41 C43 -57(3) . . . . ?
O44 Cl1 C41 C43 -131(3) . . . . ?
C45 Cl1 C41 C43 -170(3) . . . . ?
C46 Cl1 C41 C45 114(3) . . . . ?
C43 Cl1 C41 C45 170(3) . . . . ?
O44 Cl1 C41 C45 39(2) . . . . ?
C46 Cl1 C41 Cl2 68(2) . . . . ?
C43 Cl1 C41 Cl2 125(3) . . . . ?
O44 Cl1 C41 Cl2 -6.1(16) . . . . ?
C45 Cl1 C41 Cl2 -45.6(17) . . . . ?
Cl1 O44 C45 Cl2 125.0(16) . . . . ?
C46 O44 C45 Cl2 87(3) . . . . ?
Cl1 O44 C45 C41 61(2) . . . . ?
C46 O44 C45 C41 23(4) . . . . ?
Cl2 O44 C45 C41 -64(2) . . . . ?
C46 O44 C45 Cl1 -37.5(19) . . . . ?
Cl2 O44 C45 Cl1 -125.0(16) . . . . ?
C41 Cl2 C45 O44 -112(2) . . . . ?
O44 Cl2 C45 C41 112(2) . . . . ?
C41 Cl2 C45 Cl1 -67.3(16) . . . . ?
O44 Cl2 C45 Cl1 45.1(14) . . . . ?
C43 C41 C45 O44 -41(4) . . . . ?
Cl2 C41 C45 O44 68(3) . . . . ?
Cl1 C41 C45 O44 -47(2) . . . . ?
C43 C41 C45 Cl2 -110(2) . . . . ?
Cl1 C41 C45 Cl2 -115.8(16) . . . . ?
C43 C41 C45 Cl1 6(2) . . . . ?
Cl2 C41 C45 Cl1 115.8(16) . . . . ?
C46 Cl1 C45 O44 57(3) . . . . ?
C43 Cl1 C45 O44 114(3) . . . . ?
C41 Cl1 C45 O44 120(3) . . . . ?
C46 Cl1 C45 Cl2 0(3) . . . . ?
C43 Cl1 C45 Cl2 57(2) . . . . ?
O44 Cl1 C45 Cl2 -57(2) . . . . ?
C41 Cl1 C45 Cl2 63(2) . . . . ?
C46 Cl1 C45 C41 -63(2) . . . . ?
C43 Cl1 C45 C41 -6(2) . . . . ?
O44 Cl1 C45 C41 -120(3) . . . . ?
O44 Cl1 C46 C43 116(2) . . . . ?
C45 Cl1 C46 C43 78(2) . . . . ?
C41 Cl1 C46 C43 39.5(18) . . . . ?
C43 Cl1 C46 O44 -116(2) . . . . ?
C45 Cl1 C46 O44 -38.4(15) . . . . ?
C41 Cl1 C46 O44 -76.7(14) . . . . ?
C41 C43 C46 Cl1 -87(3) . . . . ?
Cl1 C43 C46 O44 58(2) . . . . ?
C41 C43 C46 O44 -30(4) . . . . ?
C45 O44 C46 Cl1 62(3) . . . . ?
Cl2 O44 C46 Cl1 115(2) . . . . ?
C45 O44 C46 C43 3(4) . . . . ?
Cl1 O44 C46 C43 -60(3) . . . . ?
Cl2 O44 C46 C43 55(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_hy107
_database_code_depnum_ccdc_archive 'CCDC 1471739'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H104 N2 O12 Sm2, C5 Cl2, 2(C Cl2), C H2 Cl2'
_chemical_formula_sum            'C88 H106 Cl8 N2 O12 Sm2'
_chemical_formula_weight         1968.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   14.5079(6)
_cell_length_b                   14.6548(5)
_cell_length_c                   14.7086(5)
_cell_angle_alpha                93.544(3)
_cell_angle_beta                 105.338(3)
_cell_angle_gamma                119.336(4)
_cell_volume                     2560.03(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4501
_cell_measurement_theta_min      3.4122
_cell_measurement_theta_max      29.2386

_exptl_crystal_description       block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18155
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9507
_reflns_number_gt                7825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0200P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9507
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1111
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.015
_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
Sm1 Sm 0.41295(3) 0.10360(2) 0.57073(2) 0.02656(10) Uani 1 1 d . . .
O1 O 0.3479(3) 0.1247(3) 0.6846(3) 0.0307(9) Uani 1 1 d . . .
O2 O 0.5575(3) 0.2665(3) 0.5952(3) 0.0318(9) Uani 1 1 d . . .
O3 O 0.4555(3) -0.0341(3) 0.5761(3) 0.0308(9) Uani 1 1 d . . .
O4 O 0.6014(4) -0.0538(3) 0.5942(3) 0.0338(10) Uani 1 1 d . . .
O5 O 0.2265(4) -0.0764(3) 0.5222(3) 0.0456(12) Uani 1 1 d . . .
O6 O 0.2805(4) 0.1486(4) 0.4674(3) 0.0542(13) Uani 1 1 d . . .
N1 N 0.5628(4) 0.1306(3) 0.7313(3) 0.0251(10) Uani 1 1 d . . .
C1 C 0.3774(5) 0.1523(5) 0.7806(4) 0.0341(12) Uani 1 1 d U . .
C2 C 0.3413(6) 0.2105(5) 0.8269(4) 0.0379(13) Uani 1 1 d U . .
C3 C 0.3783(6) 0.2353(5) 0.9276(5) 0.0409(13) Uani 1 1 d U . .
H3A H 0.3537 0.2723 0.9580 0.049 Uiso 1 1 calc R . .
C4 C 0.4498(6) 0.2082(5) 0.9856(4) 0.0371(13) Uani 1 1 d U . .
C5 C 0.4867(5) 0.1546(5) 0.9396(4) 0.0354(12) Uani 1 1 d U . .
H5A H 0.5362 0.1372 0.9764 0.042 Uiso 1 1 calc R . .
C6 C 0.4511(5) 0.1259(5) 0.8389(4) 0.0302(11) Uani 1 1 d U . .
C7 C 0.4957(5) 0.0699(4) 0.7921(4) 0.0296(12) Uani 1 1 d U . .
H7A H 0.4328 0.0010 0.7517 0.036 Uiso 1 1 calc R . .
H7B H 0.5425 0.0559 0.8424 0.036 Uiso 1 1 calc R . .
C8 C 0.6428(5) 0.2456(4) 0.7833(4) 0.0285(11) Uani 1 1 d U . .
H8A H 0.6906 0.2484 0.8450 0.034 Uiso 1 1 calc R . .
H8B H 0.5999 0.2755 0.7969 0.034 Uiso 1 1 calc R . .
C9 C 0.7161(5) 0.3154(4) 0.7308(4) 0.0282(11) Uani 1 1 d U . .
C10 C 0.8326(5) 0.3753(5) 0.7782(5) 0.0360(12) Uani 1 1 d U . .
H10A H 0.8626 0.3650 0.8380 0.043 Uiso 1 1 calc R . .
C11 C 0.9040(5) 0.4497(5) 0.7374(5) 0.0396(13) Uani 1 1 d U . .
C12 C 0.8544(6) 0.4620(5) 0.6486(5) 0.0395(13) Uani 1 1 d U . .
H12A H 0.9012 0.5131 0.6214 0.047 Uiso 1 1 calc R . .
C13 C 0.7398(5) 0.4036(5) 0.5971(4) 0.0334(12) Uani 1 1 d U . .
C14 C 0.6681(5) 0.3268(4) 0.6390(4) 0.0290(11) Uani 1 1 d U . .
C15 C 0.6238(5) 0.0821(4) 0.7082(4) 0.0305(12) Uani 1 1 d U . .
H15A H 0.6479 0.0561 0.7633 0.037 Uiso 1 1 calc R . .
H15B H 0.6906 0.1370 0.6977 0.037 Uiso 1 1 calc R . .
C16 C 0.5546(5) -0.0096(4) 0.6200(4) 0.0274(12) Uani 1 1 d U . .
C17 C 0.2658(6) 0.2456(6) 0.7668(5) 0.0489(15) Uani 1 1 d U . .
C18 C 0.3241(8) 0.3190(7) 0.7064(6) 0.070(2) Uani 1 1 d U . .
H18A H 0.3937 0.3806 0.7481 0.104 Uiso 1 1 calc R . .
H18B H 0.2768 0.3419 0.6704 0.104 Uiso 1 1 calc R . .
H18C H 0.3390 0.2810 0.6624 0.104 Uiso 1 1 calc R . .
C19 C 0.1543(7) 0.1464(7) 0.7044(6) 0.071(2) Uani 1 1 d U . .
H19A H 0.1677 0.1043 0.6631 0.106 Uiso 1 1 calc R . .
H19B H 0.1073 0.1681 0.6655 0.106 Uiso 1 1 calc R . .
H19C H 0.1175 0.1042 0.7454 0.106 Uiso 1 1 calc R . .
C20 C 0.2414(8) 0.3110(7) 0.8313(6) 0.077(2) Uani 1 1 d U . .
H20A H 0.3107 0.3746 0.8706 0.115 Uiso 1 1 calc R . .
H20B H 0.2050 0.2685 0.8722 0.115 Uiso 1 1 calc R . .
H20C H 0.1932 0.3309 0.7915 0.115 Uiso 1 1 calc R . .
C21 C 0.4896(6) 0.2425(5) 1.0963(5) 0.0436(15) Uani 1 1 d U . .
C22 C 0.3902(8) 0.1978(7) 1.1309(6) 0.080(3) Uani 1 1 d U . .
H22A H 0.3415 0.2220 1.1008 0.120 Uiso 1 1 calc R . .
H22B H 0.4160 0.2221 1.1999 0.120 Uiso 1 1 calc R . .
H22C H 0.3498 0.1207 1.1140 0.120 Uiso 1 1 calc R . .
C23 C 0.5596(7) 0.3639(6) 1.1275(5) 0.063(2) Uani 1 1 d U . .
H23A H 0.5153 0.3929 1.0986 0.095 Uiso 1 1 calc R . .
H23B H 0.6240 0.3903 1.1070 0.095 Uiso 1 1 calc R . .
H23C H 0.5841 0.3854 1.1967 0.095 Uiso 1 1 calc R . .
C24 C 0.5653(8) 0.2020(6) 1.1459(5) 0.066(2) Uani 1 1 d U . .
H24A H 0.5882 0.2246 1.2149 0.099 Uiso 1 1 calc R . .
H24B H 0.6305 0.2312 1.1264 0.099 Uiso 1 1 calc R . .
H24C H 0.5245 0.1250 1.1274 0.099 Uiso 1 1 calc R . .
C25 C 1.0314(7) 0.5174(6) 0.7917(6) 0.0628(17) Uani 1 1 d U . .
C26 C 1.0733(9) 0.4415(8) 0.8093(8) 0.095(2) Uani 1 1 d U . .
H26A H 1.0588 0.4003 0.7484 0.143 Uiso 1 1 calc R B .
H26B H 1.0351 0.3939 0.8465 0.143 Uiso 1 1 calc R . .
H26C H 1.1527 0.4822 0.8443 0.143 Uiso 1 1 calc R . .
C27 C 1.0941(8) 0.5920(9) 0.7372(8) 0.112(4) Uani 1 1 d U . .
H27A H 1.0810 0.5518 0.6763 0.169 Uiso 1 1 calc R B .
H27B H 1.1730 0.6313 0.7740 0.169 Uiso 1 1 calc R . .
H27C H 1.0691 0.6413 0.7260 0.169 Uiso 1 1 calc R . .
C28 C 1.0569(8) 0.5826(8) 0.8877(7) 0.093(3) Uani 1 1 d U . .
H28A H 1.1367 0.6241 0.9206 0.140 Uiso 1 1 calc R B .
H28B H 1.0212 0.5353 0.9262 0.140 Uiso 1 1 calc R . .
H28C H 1.0292 0.6300 0.8776 0.140 Uiso 1 1 calc R . .
C29 C 0.6911(6) 0.4236(5) 0.4994(5) 0.0430(15) Uani 1 1 d U . .
C30 C 0.6119(6) 0.4616(6) 0.5080(5) 0.0555(19) Uani 1 1 d U . .
H30A H 0.5532 0.4086 0.5276 0.083 Uiso 1 1 calc R B .
H30B H 0.5796 0.4718 0.4465 0.083 Uiso 1 1 calc R . .
H30C H 0.6533 0.5284 0.5554 0.083 Uiso 1 1 calc R . .
C31 C 0.6280(7) 0.3213(6) 0.4199(5) 0.057(2) Uani 1 1 d U . .
H31A H 0.5692 0.2649 0.4370 0.086 Uiso 1 1 calc R B .
H31B H 0.6792 0.3001 0.4126 0.086 Uiso 1 1 calc R . .
H31C H 0.5959 0.3344 0.3600 0.086 Uiso 1 1 calc R . .
C32 C 0.7840(7) 0.5116(6) 0.4681(6) 0.062(2) Uani 1 1 d U . .
H32A H 0.8353 0.4901 0.4621 0.093 Uiso 1 1 calc R B .
H32B H 0.8239 0.5779 0.5159 0.093 Uiso 1 1 calc R . .
H32C H 0.7504 0.5215 0.4069 0.093 Uiso 1 1 calc R . .
C33 C 0.1899(8) -0.1703(7) 0.4506(7) 0.079(2) Uani 1 1 d U B .
H33A H 0.2315 -0.1764 0.4147 0.095 Uiso 1 1 calc R A 1
C34 C 0.1143(18) -0.2634(15) 0.5022(18) 0.080(4) Uani 0.50 1 d PU B 2
H34A H 0.0611 -0.3316 0.4559 0.096 Uiso 0.50 1 calc PR B 2
H34B H 0.1617 -0.2734 0.5557 0.096 Uiso 0.50 1 calc PR B 2
C34' C 0.0782(17) -0.2528(15) 0.4442(15) 0.077(4) Uani 0.50 1 d PU B 1
H34C H 0.0594 -0.3243 0.4171 0.093 Uiso 0.50 1 calc PR B 1
H34D H 0.0210 -0.2395 0.4088 0.093 Uiso 0.50 1 calc PR B 1
C35 C 0.0564(17) -0.2161(15) 0.5363(17) 0.075(4) Uani 0.50 1 d PU B 2
H35A H -0.0082 -0.2281 0.4841 0.091 Uiso 0.50 1 calc PR B 2
H35B H 0.0324 -0.2455 0.5888 0.091 Uiso 0.50 1 calc PR B 2
C35' C 0.1017(18) -0.2316(17) 0.5575(18) 0.082(4) Uani 0.50 1 d PU B 1
H35D H 0.0654 -0.2817 0.5911 0.098 Uiso 0.50 1 calc PR B 1
C36 C 0.1435(17) -0.1027(15) 0.5691(16) 0.075(3) Uani 0.50 1 d PU B 2
H36A H 0.1098 -0.0598 0.5546 0.090 Uiso 0.50 1 calc PR B 2
H36B H 0.1796 -0.0855 0.6387 0.090 Uiso 0.50 1 calc PR B 2
C36' C 0.1844(17) -0.1270(15) 0.5962(16) 0.078(4) Uani 0.50 1 d PU B 1
H36C H 0.2104 -0.0926 0.6608 0.093 Uiso 0.50 1 calc PR B 1
C37 C 0.291(3) 0.242(3) 0.456(3) 0.087(4) Uani 0.30 1 d PU B 1
C37' C 0.3140(13) 0.2188(12) 0.3962(11) 0.086(3) Uani 0.70 1 d PU B 1
C38 C 0.2024(19) 0.1426(18) 0.3043(16) 0.095(4) Uani 0.50 1 d PU B 1
C38' C 0.2090(19) 0.2194(17) 0.3485(15) 0.087(3) Uani 0.50 1 d PU B 1
C39 C 0.1266(11) 0.1560(11) 0.3931(9) 0.116(3) Uani 1 1 d U B 1
C40' C 0.1635(19) 0.0957(17) 0.4577(16) 0.088(3) Uani 0.50 1 d PU B 1
C40 C 0.166(2) 0.0599(18) 0.3746(17) 0.101(3) Uani 0.50 1 d PU B 1
C41 C 0.2106(7) -0.0500(7) 0.8954(6) 0.078(2) Uani 1 1 d U . .
C47 C 0.002(2) -0.1795(19) 1.0536(17) 0.108(7) Uani 0.50 1 d PU . .
H47A H -0.0537 -0.2554 1.0407 0.130 Uiso 0.50 1 calc PR . .
H47B H 0.0439 -0.1708 1.0094 0.130 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.0797(2) -0.1322(2) 0.8127(2) 0.1093(10) Uani 1 1 d . C .
Cl2 Cl 0.2545(4) -0.1095(3) 0.9803(3) 0.0926(13) Uani 0.80 1 d P C 1
Cl2' Cl 0.269(2) -0.1182(15) 0.905(3) 0.205(15) Uani 0.20 1 d P C 1
Cl5 Cl 0.0847(6) -0.1443(8) 1.1584(6) 0.166(4) Uani 0.50 1 d P . .
Cl6 Cl -0.0619(12) -0.1135(11) 1.0304(11) 0.262(7) Uani 0.50 1 d P . .
C43 C 0.361(3) 0.505(4) 1.106(3) 0.090(5) Uani 0.50 1 d PU D 1
C48 C 0.356(2) 0.4864(18) 1.2045(15) 0.086(4) Uani 0.50 1 d PU D 1
Cl3 Cl 0.317(2) 0.3843(13) 1.2136(11) 0.350(13) Uani 0.50 1 d P D 1
C45 C 0.251(2) 0.431(2) 1.1802(15) 0.088(4) Uani 0.50 1 d PU D 1
Cl4 Cl 0.3163(14) 0.5068(10) 1.0801(7) 0.176(7) Uani 0.50 1 d P D 1
C42 C 0.201(2) 0.417(2) 1.0755(16) 0.096(4) Uani 0.50 1 d PU D 1
C44 C 0.184(2) 0.336(2) 1.1156(18) 0.102(5) Uani 0.50 1 d PU D 1


_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
Sm1 O2 2.194(4) . ?
Sm1 O1 2.203(4) . ?
Sm1 O3 2.382(4) . ?
Sm1 O4 2.414(4) 2_656 ?
Sm1 O6 2.502(4) . ?
Sm1 O5 2.557(4) . ?
Sm1 N1 2.605(4) . ?
O1 C1 1.334(7) . ?
O2 C14 1.328(7) . ?
O3 C16 1.260(7) . ?
O4 C16 1.249(7) . ?
O4 Sm1 2.414(4) 2_656 ?
O5 C36 1.446(19) . ?
O5 C33 1.447(9) . ?
O5 C36' 1.45(2) . ?
O6 C37 1.33(3) . ?
O6 C40' 1.44(2) . ?
O6 C37' 1.518(15) . ?
O6 C40 1.66(2) . ?
N1 C15 1.465(7) . ?
N1 C8 1.493(7) . ?
N1 C7 1.500(7) . ?
C1 C6 1.410(8) . ?
C1 C2 1.422(8) . ?
C2 C3 1.391(8) . ?
C2 C17 1.530(9) . ?
C3 C4 1.393(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(8) . ?
C4 C21 1.535(8) . ?
C5 C6 1.394(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.496(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.401(8) . ?
C9 C14 1.408(8) . ?
C10 C11 1.387(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(9) . ?
C11 C25 1.536(10) . ?
C12 C13 1.389(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.417(8) . ?
C13 C29 1.537(9) . ?
C15 C16 1.507(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.512(11) . ?
C17 C19 1.523(10) . ?
C17 C20 1.529(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.506(10) . ?
C21 C23 1.512(9) . ?
C21 C24 1.536(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.478(12) . ?
C25 C28 1.500(12) . ?
C25 C26 1.514(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.526(9) . ?
C29 C30 1.531(10) . ?
C29 C32 1.546(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34' 1.444(19) . ?
C33 C34 1.66(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.48(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34' C35' 1.59(3) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35 C36 1.45(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35' C36' 1.36(3) . ?
C35' H35D 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36' H36C 0.9300 . ?
C37 C37' 1.12(4) . ?
C37 C38' 1.61(4) . ?
C37 C39 1.96(4) . ?
C37 C40' 2.04(4) . ?
C37' C38' 1.50(2) . ?
C37' C38 1.61(2) . ?
C38 C38' 1.21(3) . ?
C38 C40 1.62(3) . ?
C38 C39 1.97(3) . ?
C38' C39 1.46(2) . ?
C39 C40' 1.51(2) . ?
C39 C40 1.79(3) . ?
C40' C40 1.32(3) . ?
C41 Cl2' 1.58(3) . ?
C41 Cl1 1.701(8) . ?
C41 Cl2 1.727(10) . ?
C47 Cl5 1.55(2) . ?
C47 Cl6 1.64(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
Cl2 Cl2' 1.18(4) . ?
C43 Cl4 0.67(4) . ?
C43 C48 1.51(4) . ?
C43 C42 1.92(5) . ?
C48 C45 1.25(3) . ?
C48 Cl3 1.35(2) . ?
C48 Cl4 1.86(2) . ?
Cl3 C45 1.44(3) . ?
Cl3 C44 1.84(3) . ?
C45 C44 1.34(3) . ?
C45 C42 1.47(3) . ?
C45 Cl4 2.05(3) . ?
Cl4 C42 1.52(3) . ?
C42 C44 1.30(3) . ?

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
O2 Sm1 O1 101.27(15) . . ?
O2 Sm1 O3 115.06(14) . . ?
O1 Sm1 O3 114.15(14) . . ?
O2 Sm1 O4 93.46(14) . 2_656 ?
O1 Sm1 O4 154.29(14) . 2_656 ?
O3 Sm1 O4 77.26(13) . 2_656 ?
O2 Sm1 O6 92.04(16) . . ?
O1 Sm1 O6 84.76(15) . . ?
O3 Sm1 O6 141.17(14) . . ?
O4 Sm1 O6 73.68(14) 2_656 . ?
O2 Sm1 O5 170.56(15) . . ?
O1 Sm1 O5 79.35(14) . . ?
O3 Sm1 O5 72.64(14) . . ?
O4 Sm1 O5 82.74(14) 2_656 . ?
O6 Sm1 O5 78.60(17) . . ?
O2 Sm1 N1 74.48(14) . . ?
O1 Sm1 N1 75.68(14) . . ?
O3 Sm1 N1 65.00(13) . . ?
O4 Sm1 N1 129.05(14) 2_656 . ?
O6 Sm1 N1 153.26(15) . . ?
O5 Sm1 N1 114.60(15) . . ?
C1 O1 Sm1 141.5(4) . . ?
C14 O2 Sm1 142.0(3) . . ?
C16 O3 Sm1 119.3(3) . . ?
C16 O4 Sm1 125.0(3) . 2_656 ?
C36 O5 C33 108.8(9) . . ?
C36 O5 C36' 34.5(10) . . ?
C33 O5 C36' 100.4(9) . . ?
C36 O5 Sm1 124.2(8) . . ?
C33 O5 Sm1 126.8(4) . . ?
C36' O5 Sm1 120.2(8) . . ?
C37 O6 C40' 94.7(19) . . ?
C37 O6 C37' 45.6(16) . . ?
C40' O6 C37' 115.1(11) . . ?
C37 O6 C40 103.3(17) . . ?
C40' O6 C40 49.7(11) . . ?
C37' O6 C40 86.5(10) . . ?
C37 O6 Sm1 132.0(16) . . ?
C40' O6 Sm1 123.0(9) . . ?
C37' O6 Sm1 120.8(6) . . ?
C40 O6 Sm1 123.2(8) . . ?
C15 N1 C8 110.4(4) . . ?
C15 N1 C7 110.3(4) . . ?
C8 N1 C7 109.9(4) . . ?
C15 N1 Sm1 108.0(3) . . ?
C8 N1 Sm1 113.4(3) . . ?
C7 N1 Sm1 104.5(3) . . ?
O1 C1 C6 118.5(5) . . ?
O1 C1 C2 123.0(5) . . ?
C6 C1 C2 118.4(5) . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 C17 121.8(6) . . ?
C1 C2 C17 120.4(6) . . ?
C2 C3 C4 124.1(6) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C21 122.1(6) . . ?
C3 C4 C21 120.4(6) . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C7 119.3(5) . . ?
C1 C6 C7 119.6(5) . . ?
C6 C7 N1 115.0(4) . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 115.5(4) . . ?
N1 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C14 120.9(6) . . ?
C10 C9 C8 118.5(5) . . ?
C14 C9 C8 120.4(5) . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 C10 116.8(6) . . ?
C12 C11 C25 122.6(6) . . ?
C10 C11 C25 120.6(6) . . ?
C11 C12 C13 124.8(6) . . ?
C11 C12 H12A 117.6 . . ?
C13 C12 H12A 117.6 . . ?
C12 C13 C14 117.7(6) . . ?
C12 C13 C29 121.6(6) . . ?
C14 C13 C29 120.7(6) . . ?
O2 C14 C9 119.2(5) . . ?
O2 C14 C13 122.3(5) . . ?
C9 C14 C13 118.6(6) . . ?
N1 C15 C16 113.1(5) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 O3 124.8(5) . . ?
O4 C16 C15 117.1(5) . . ?
O3 C16 C15 118.1(5) . . ?
C18 C17 C19 111.9(7) . . ?
C18 C17 C20 105.8(7) . . ?
C19 C17 C20 108.1(7) . . ?
C18 C17 C2 110.3(6) . . ?
C19 C17 C2 109.2(6) . . ?
C20 C17 C2 111.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 111.0(6) . . ?
C22 C21 C4 110.3(6) . . ?
C23 C21 C4 109.4(6) . . ?
C22 C21 C24 107.9(7) . . ?
C23 C21 C24 106.5(6) . . ?
C4 C21 C24 111.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.0(8) . . ?
C27 C25 C26 108.4(9) . . ?
C28 C25 C26 108.6(8) . . ?
C27 C25 C11 113.1(7) . . ?
C28 C25 C11 110.7(7) . . ?
C26 C25 C11 108.1(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 110.0(6) . . ?
C31 C29 C13 110.6(5) . . ?
C30 C29 C13 109.4(5) . . ?
C31 C29 C32 107.4(6) . . ?
C30 C29 C32 107.4(6) . . ?
C13 C29 C32 112.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34' C33 O5 108.5(10) . . ?
C34' C33 C34 34.5(10) . . ?
O5 C33 C34 98.2(9) . . ?
C34' C33 H33A 125.7 . . ?
O5 C33 H33A 125.7 . . ?
C34 C33 H33A 125.7 . . ?
C35 C34 C33 101.6(15) . . ?
C35 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.3 . . ?
C33 C34' C35' 95.3(14) . . ?
C33 C34' H34C 112.7 . . ?
C35' C34' H34C 112.7 . . ?
C33 C34' H34D 112.7 . . ?
C35' C34' H34D 112.7 . . ?
H34C C34' H34D 110.2 . . ?
C36 C35 C34 102.3(16) . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C34 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C36' C35' C34' 107.5(18) . . ?
C36' C35' H35D 126.3 . . ?
C34' C35' H35D 126.3 . . ?
O5 C36 C35 110.7(14) . . ?
O5 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C35' C36' O5 110.4(18) . . ?
C35' C36' H36C 124.8 . . ?
O5 C36' H36C 124.8 . . ?
C37' C37 O6 76(2) . . ?
C37' C37 C38' 64(2) . . ?
O6 C37 C38' 106(2) . . ?
C37' C37 C39 98(3) . . ?
O6 C37 C39 84.8(19) . . ?
C38' C37 C39 46.9(13) . . ?
C37' C37 C40' 101(3) . . ?
O6 C37 C40' 44.8(13) . . ?
C38' C37 C40' 84.1(19) . . ?
C39 C37 C40' 44.2(10) . . ?
C37 C37' C38' 74(2) . . ?
C37 C37' O6 58.1(19) . . ?
C38' C37' O6 102.1(13) . . ?
C37 C37' C38 109(2) . . ?
C38' C37' C38 45.7(11) . . ?
O6 C37' C38 97.1(12) . . ?
C38' C38 C37' 62.7(15) . . ?
C38' C38 C40 100(2) . . ?
C37' C38 C40 85.1(14) . . ?
C38' C38 C39 47.4(14) . . ?
C37' C38 C39 83.2(12) . . ?
C40 C38 C39 58.9(12) . . ?
C38 C38' C39 94.9(19) . . ?
C38 C38' C37' 71.6(16) . . ?
C39 C38' C37' 107.7(14) . . ?
C38 C38' C37 104(2) . . ?
C39 C38' C37 79.6(18) . . ?
C37' C38' C37 41.9(14) . . ?
C38' C39 C40' 112.2(14) . . ?
C38' C39 C40 84.1(13) . . ?
C40' C39 C40 46.1(11) . . ?
C38' C39 C37 53.5(14) . . ?
C40' C39 C37 70.4(14) . . ?
C40 C39 C37 77.5(13) . . ?
C38' C39 C38 37.7(10) . . ?
C40' C39 C38 92.0(12) . . ?
C40 C39 C38 50.7(10) . . ?
C37 C39 C38 69.3(14) . . ?
C40 C40' O6 74.1(16) . . ?
C40 C40' C39 78.6(16) . . ?
O6 C40' C39 100.8(14) . . ?
C40 C40' C37 86.4(19) . . ?
O6 C40' C37 40.5(11) . . ?
C39 C40' C37 65.4(13) . . ?
C40' C40 C38 118(2) . . ?
C40' C40 O6 56.2(13) . . ?
C38 C40 O6 90.9(14) . . ?
C40' C40 C39 55.3(13) . . ?
C38 C40 C39 70.4(13) . . ?
O6 C40 C39 81.9(11) . . ?
Cl2' C41 Cl1 105.7(11) . . ?
Cl2' C41 Cl2 41.5(14) . . ?
Cl1 C41 Cl2 115.2(5) . . ?
Cl5 C47 Cl6 114.8(16) . . ?
Cl5 C47 H47A 108.6 . . ?
Cl6 C47 H47A 108.6 . . ?
Cl5 C47 H47B 108.6 . . ?
Cl6 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
Cl2' Cl2 C41 62.7(13) . . ?
Cl2 Cl2' C41 75.8(15) . . ?
Cl4 C43 C48 111(6) . . ?
Cl4 C43 C42 45(4) . . ?
C48 C43 C42 80(2) . . ?
C45 C48 Cl3 67.0(18) . . ?
C45 C48 C43 97(2) . . ?
Cl3 C48 C43 115(2) . . ?
C45 C48 Cl4 79.9(17) . . ?
Cl3 C48 Cl4 116.9(16) . . ?
C43 C48 Cl4 19.7(16) . . ?
C48 Cl3 C45 53.4(13) . . ?
C48 Cl3 C44 91.5(16) . . ?
C45 Cl3 C44 46.4(14) . . ?
C48 C45 C44 125(2) . . ?
C48 C45 Cl3 59.6(15) . . ?
C44 C45 Cl3 82.8(17) . . ?
C48 C45 C42 109(2) . . ?
C44 C45 C42 54.8(16) . . ?
Cl3 C45 C42 119.5(17) . . ?
C48 C45 Cl4 63.1(15) . . ?
C44 C45 Cl4 92.0(16) . . ?
Cl3 C45 Cl4 102.4(14) . . ?
C42 C45 Cl4 47.7(13) . . ?
C43 Cl4 C42 117(5) . . ?
C43 Cl4 C48 49(4) . . ?
C42 Cl4 C48 82.0(12) . . ?
C43 Cl4 C45 82(5) . . ?
C42 Cl4 C45 45.8(11) . . ?
C48 Cl4 C45 37.0(9) . . ?
C44 C42 C45 57.5(16) . . ?
C44 C42 Cl4 124(2) . . ?
C45 C42 Cl4 86.5(17) . . ?
C44 C42 C43 106(2) . . ?
C45 C42 C43 73.7(19) . . ?
Cl4 C42 C43 18.1(12) . . ?
C42 C44 C45 67.7(19) . . ?
C42 C44 Cl3 105(2) . . ?
C45 C44 Cl3 50.8(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sm1 O1 C1 -61.1(6) . . . . ?
O3 Sm1 O1 C1 63.1(6) . . . . ?
O4 Sm1 O1 C1 175.1(5) 2_656 . . . ?
O6 Sm1 O1 C1 -152.1(6) . . . . ?
O5 Sm1 O1 C1 128.5(6) . . . . ?
N1 Sm1 O1 C1 9.5(6) . . . . ?
O1 Sm1 O2 C14 96.5(6) . . . . ?
O3 Sm1 O2 C14 -27.1(6) . . . . ?
O4 Sm1 O2 C14 -104.7(6) 2_656 . . . ?
O6 Sm1 O2 C14 -178.4(6) . . . . ?
O5 Sm1 O2 C14 -170.6(8) . . . . ?
N1 Sm1 O2 C14 25.0(6) . . . . ?
O2 Sm1 O3 C16 21.6(4) . . . . ?
O1 Sm1 O3 C16 -94.9(4) . . . . ?
O4 Sm1 O3 C16 109.5(4) 2_656 . . . ?
O6 Sm1 O3 C16 151.7(4) . . . . ?
O5 Sm1 O3 C16 -164.2(4) . . . . ?
N1 Sm1 O3 C16 -35.4(4) . . . . ?
O2 Sm1 O5 C36 -89.3(15) . . . . ?
O1 Sm1 O5 C36 5.4(12) . . . . ?
O3 Sm1 O5 C36 125.1(12) . . . . ?
O4 Sm1 O5 C36 -156.1(12) 2_656 . . . ?
O6 Sm1 O5 C36 -81.3(12) . . . . ?
N1 Sm1 O5 C36 74.1(12) . . . . ?
O2 Sm1 O5 C33 95.8(11) . . . . ?
O1 Sm1 O5 C33 -169.5(6) . . . . ?
O3 Sm1 O5 C33 -49.8(6) . . . . ?
O4 Sm1 O5 C33 29.1(6) 2_656 . . . ?
O6 Sm1 O5 C33 103.8(6) . . . . ?
N1 Sm1 O5 C33 -100.8(6) . . . . ?
O2 Sm1 O5 C36' -130.0(13) . . . . ?
O1 Sm1 O5 C36' -35.3(10) . . . . ?
O3 Sm1 O5 C36' 84.3(10) . . . . ?
O4 Sm1 O5 C36' 163.2(10) 2_656 . . . ?
O6 Sm1 O5 C36' -122.1(10) . . . . ?
N1 Sm1 O5 C36' 33.4(10) . . . . ?
O2 Sm1 O6 C37 -16(2) . . . . ?
O1 Sm1 O6 C37 85(2) . . . . ?
O3 Sm1 O6 C37 -152(2) . . . . ?
O4 Sm1 O6 C37 -109(2) 2_656 . . . ?
O5 Sm1 O6 C37 165(2) . . . . ?
N1 Sm1 O6 C37 42(2) . . . . ?
O2 Sm1 O6 C40' -152.2(11) . . . . ?
O1 Sm1 O6 C40' -51.1(11) . . . . ?
O3 Sm1 O6 C40' 71.7(11) . . . . ?
O4 Sm1 O6 C40' 114.8(11) 2_656 . . . ?
O5 Sm1 O6 C40' 29.1(11) . . . . ?
N1 Sm1 O6 C40' -93.9(11) . . . . ?
O2 Sm1 O6 C37' 39.7(8) . . . . ?
O1 Sm1 O6 C37' 140.8(8) . . . . ?
O3 Sm1 O6 C37' -96.4(8) . . . . ?
O4 Sm1 O6 C37' -53.3(8) 2_656 . . . ?
O5 Sm1 O6 C37' -139.0(8) . . . . ?
N1 Sm1 O6 C37' 98.1(8) . . . . ?
O2 Sm1 O6 C40 147.6(11) . . . . ?
O1 Sm1 O6 C40 -111.3(11) . . . . ?
O3 Sm1 O6 C40 11.5(11) . . . . ?
O4 Sm1 O6 C40 54.6(11) 2_656 . . . ?
O5 Sm1 O6 C40 -31.1(11) . . . . ?
N1 Sm1 O6 C40 -154.1(11) . . . . ?
O2 Sm1 N1 C15 -97.1(4) . . . . ?
O1 Sm1 N1 C15 156.6(4) . . . . ?
O3 Sm1 N1 C15 30.8(3) . . . . ?
O4 Sm1 N1 C15 -15.4(4) 2_656 . . . ?
O6 Sm1 N1 C15 -159.1(4) . . . . ?
O5 Sm1 N1 C15 85.7(4) . . . . ?
O2 Sm1 N1 C8 25.7(3) . . . . ?
O1 Sm1 N1 C8 -80.6(4) . . . . ?
O3 Sm1 N1 C8 153.6(4) . . . . ?
O4 Sm1 N1 C8 107.3(4) 2_656 . . . ?
O6 Sm1 N1 C8 -36.4(6) . . . . ?
O5 Sm1 N1 C8 -151.5(3) . . . . ?
O2 Sm1 N1 C7 145.4(3) . . . . ?
O1 Sm1 N1 C7 39.1(3) . . . . ?
O3 Sm1 N1 C7 -86.7(3) . . . . ?
O4 Sm1 N1 C7 -132.9(3) 2_656 . . . ?
O6 Sm1 N1 C7 83.4(5) . . . . ?
O5 Sm1 N1 C7 -31.8(3) . . . . ?
Sm1 O1 C1 C6 -32.7(9) . . . . ?
Sm1 O1 C1 C2 145.1(5) . . . . ?
O1 C1 C2 C3 -179.6(6) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
O1 C1 C2 C17 -0.6(10) . . . . ?
C6 C1 C2 C17 177.1(6) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
C17 C2 C3 C4 -177.9(7) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C2 C3 C4 C21 177.9(6) . . . . ?
C3 C4 C5 C6 -1.8(10) . . . . ?
C21 C4 C5 C6 -178.9(6) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 178.5(6) . . . . ?
O1 C1 C6 C5 178.7(6) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
O1 C1 C6 C7 1.2(9) . . . . ?
C2 C1 C6 C7 -176.6(6) . . . . ?
C5 C6 C7 N1 -117.3(6) . . . . ?
C1 C6 C7 N1 60.2(7) . . . . ?
C15 N1 C7 C6 166.7(5) . . . . ?
C8 N1 C7 C6 44.6(6) . . . . ?
Sm1 N1 C7 C6 -77.4(5) . . . . ?
C15 N1 C8 C9 57.5(6) . . . . ?
C7 N1 C8 C9 179.5(5) . . . . ?
Sm1 N1 C8 C9 -63.9(5) . . . . ?
N1 C8 C9 C10 -126.2(5) . . . . ?
N1 C8 C9 C14 58.7(7) . . . . ?
C14 C9 C10 C11 1.8(9) . . . . ?
C8 C9 C10 C11 -173.3(5) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C9 C10 C11 C25 178.0(6) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C25 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C11 C12 C13 C29 179.0(6) . . . . ?
Sm1 O2 C14 C9 -38.9(8) . . . . ?
Sm1 O2 C14 C13 142.0(5) . . . . ?
C10 C9 C14 O2 178.2(5) . . . . ?
C8 C9 C14 O2 -6.9(7) . . . . ?
C10 C9 C14 C13 -2.7(8) . . . . ?
C8 C9 C14 C13 172.3(5) . . . . ?
C12 C13 C14 O2 -179.5(5) . . . . ?
C29 C13 C14 O2 2.4(8) . . . . ?
C12 C13 C14 C9 1.4(8) . . . . ?
C29 C13 C14 C9 -176.7(5) . . . . ?
C8 N1 C15 C16 -152.7(5) . . . . ?
C7 N1 C15 C16 85.6(6) . . . . ?
Sm1 N1 C15 C16 -28.1(5) . . . . ?
Sm1 O4 C16 O3 41.7(8) 2_656 . . . ?
Sm1 O4 C16 C15 -136.2(4) 2_656 . . . ?
Sm1 O3 C16 O4 -144.5(5) . . . . ?
Sm1 O3 C16 C15 33.3(6) . . . . ?
N1 C15 C16 O4 178.5(5) . . . . ?
N1 C15 C16 O3 0.4(7) . . . . ?
C3 C2 C17 C18 118.6(7) . . . . ?
C1 C2 C17 C18 -60.3(8) . . . . ?
C3 C2 C17 C19 -118.1(7) . . . . ?
C1 C2 C17 C19 63.0(9) . . . . ?
C3 C2 C17 C20 1.4(10) . . . . ?
C1 C2 C17 C20 -177.6(7) . . . . ?
C5 C4 C21 C22 -124.4(8) . . . . ?
C3 C4 C21 C22 58.6(9) . . . . ?
C5 C4 C21 C23 113.2(7) . . . . ?
C3 C4 C21 C23 -63.7(9) . . . . ?
C5 C4 C21 C24 -4.4(9) . . . . ?
C3 C4 C21 C24 178.6(6) . . . . ?
C12 C11 C25 C27 -2.7(11) . . . . ?
C10 C11 C25 C27 179.8(8) . . . . ?
C12 C11 C25 C28 118.5(8) . . . . ?
C10 C11 C25 C28 -59.0(10) . . . . ?
C12 C11 C25 C26 -122.7(8) . . . . ?
C10 C11 C25 C26 59.8(9) . . . . ?
C12 C13 C29 C31 120.8(7) . . . . ?
C14 C13 C29 C31 -61.1(8) . . . . ?
C12 C13 C29 C30 -117.9(7) . . . . ?
C14 C13 C29 C30 60.2(7) . . . . ?
C12 C13 C29 C32 1.1(9) . . . . ?
C14 C13 C29 C32 179.2(6) . . . . ?
C36 O5 C33 C34' 6.1(17) . . . . ?
C36' O5 C33 C34' 40.8(16) . . . . ?
Sm1 O5 C33 C34' -178.4(11) . . . . ?
C36 O5 C33 C34 -27.7(15) . . . . ?
C36' O5 C33 C34 6.9(14) . . . . ?
Sm1 O5 C33 C34 147.8(9) . . . . ?
C34' C33 C34 C35 -70(2) . . . . ?
O5 C33 C34 C35 41.3(17) . . . . ?
O5 C33 C34' C35' -41.3(17) . . . . ?
C34 C33 C34' C35' 35.8(16) . . . . ?
C33 C34 C35 C36 -39(2) . . . . ?
C33 C34' C35' C36' 27(2) . . . . ?
C33 O5 C36 C35 5(2) . . . . ?
C36' O5 C36 C35 -75(2) . . . . ?
Sm1 O5 C36 C35 -170.3(13) . . . . ?
C34 C35 C36 O5 23(3) . . . . ?
C34' C35' C36' O5 -5(3) . . . . ?
C36 O5 C36' C35' 88(3) . . . . ?
C33 O5 C36' C35' -20.3(19) . . . . ?
Sm1 O5 C36' C35' -164.6(14) . . . . ?
C40' O6 C37 C37' -121(2) . . . . ?
C40 O6 C37 C37' -71(2) . . . . ?
Sm1 O6 C37 C37' 95(2) . . . . ?
C40' O6 C37 C38' -64(2) . . . . ?
C37' O6 C37 C38' 58(2) . . . . ?
C40 O6 C37 C38' -14(3) . . . . ?
Sm1 O6 C37 C38' 152.3(13) . . . . ?
C40' O6 C37 C39 -21.3(15) . . . . ?
C37' O6 C37 C39 100(2) . . . . ?
C40 O6 C37 C39 28.3(17) . . . . ?
Sm1 O6 C37 C39 -165.5(8) . . . . ?
C37' O6 C37 C40' 121(2) . . . . ?
C40 O6 C37 C40' 49.6(12) . . . . ?
Sm1 O6 C37 C40' -144(2) . . . . ?
O6 C37 C37' C38' 115.9(17) . . . . ?
C39 C37 C37' C38' 33.3(13) . . . . ?
C40' C37 C37' C38' 78.0(17) . . . . ?
C38' C37 C37' O6 -115.9(17) . . . . ?
C39 C37 C37' O6 -82.6(17) . . . . ?
C40' C37 C37' O6 -37.9(11) . . . . ?
O6 C37 C37' C38 86.4(17) . . . . ?
C38' C37 C37' C38 -29.5(17) . . . . ?
C39 C37 C37' C38 4(2) . . . . ?
C40' C37 C37' C38 49(2) . . . . ?
C40' O6 C37' C37 71(3) . . . . ?
C40 O6 C37' C37 112(3) . . . . ?
Sm1 O6 C37' C37 -120(2) . . . . ?
C37 O6 C37' C38' -62(2) . . . . ?
C40' O6 C37' C38' 8.5(17) . . . . ?
C40 O6 C37' C38' 50.4(14) . . . . ?
Sm1 O6 C37' C38' 177.5(10) . . . . ?
C37 O6 C37' C38 -108(3) . . . . ?
C40' O6 C37' C38 -37.7(16) . . . . ?
C40 O6 C37' C38 4.2(14) . . . . ?
Sm1 O6 C37' C38 131.3(10) . . . . ?
C37 C37' C38 C38' 41(3) . . . . ?
O6 C37' C38 C38' 100.0(17) . . . . ?
C37 C37' C38 C40 -63(3) . . . . ?
C38' C37' C38 C40 -104(2) . . . . ?
O6 C37' C38 C40 -4.3(14) . . . . ?
C37 C37' C38 C39 -4(2) . . . . ?
C38' C37' C38 C39 -45.1(14) . . . . ?
O6 C37' C38 C39 54.9(10) . . . . ?
C37' C38 C38' C39 -107.0(14) . . . . ?
C40 C38 C38' C39 -28.1(19) . . . . ?
C40 C38 C38' C37' 79.0(16) . . . . ?
C39 C38 C38' C37' 107.0(14) . . . . ?
C37' C38 C38' C37 -26.6(18) . . . . ?
C40 C38 C38' C37 52(2) . . . . ?
C39 C38 C38' C37 80(2) . . . . ?
C37 C37' C38' C38 -140(3) . . . . ?
O6 C37' C38' C38 -88.1(17) . . . . ?
C37 C37' C38' C39 -50(2) . . . . ?
O6 C37' C38' C39 1.2(18) . . . . ?
C38 C37' C38' C39 89.3(19) . . . . ?
O6 C37' C38' C37 51(2) . . . . ?
C38 C37' C38' C37 140(3) . . . . ?
C37' C37 C38' C38 39(3) . . . . ?
O6 C37 C38' C38 -26(3) . . . . ?
C39 C37 C38' C38 -92(2) . . . . ?
C40' C37 C38' C38 -65(2) . . . . ?
C37' C37 C38' C39 132(2) . . . . ?
O6 C37 C38' C39 66(2) . . . . ?
C40' C37 C38' C39 27.1(13) . . . . ?
O6 C37 C38' C37' -66(2) . . . . ?
C39 C37 C38' C37' -132(2) . . . . ?
C40' C37 C38' C37' -105(2) . . . . ?
C38 C38' C39 C40' 62(2) . . . . ?
C37' C38' C39 C40' -10(2) . . . . ?
C37 C38' C39 C40' -41.4(19) . . . . ?
C38 C38' C39 C40 24.9(17) . . . . ?
C37' C38' C39 C40 -47.3(16) . . . . ?
C37 C38' C39 C40 -78.7(16) . . . . ?
C38 C38' C39 C37 104(2) . . . . ?
C37' C38' C39 C37 31.4(15) . . . . ?
C37' C38' C39 C38 -72.2(17) . . . . ?
C37 C38' C39 C38 -104(2) . . . . ?
C37' C37 C39 C38' -43(2) . . . . ?
O6 C37 C39 C38' -118(2) . . . . ?
C40' C37 C39 C38' -139.5(19) . . . . ?
C37' C37 C39 C40' 97(2) . . . . ?
O6 C37 C39 C40' 21.6(16) . . . . ?
C38' C37 C39 C40' 139.5(19) . . . . ?
C37' C37 C39 C40 49(2) . . . . ?
O6 C37 C39 C40 -26.0(17) . . . . ?
C38' C37 C39 C40 92.0(16) . . . . ?
C40' C37 C39 C40 -47.5(11) . . . . ?
C37' C37 C39 C38 -3.1(19) . . . . ?
O6 C37 C39 C38 -78.5(18) . . . . ?
C38' C37 C39 C38 39.5(12) . . . . ?
C40' C37 C39 C38 -100.0(13) . . . . ?
C37' C38 C39 C38' 58.9(16) . . . . ?
C40 C38 C39 C38' 147(2) . . . . ?
C38' C38 C39 C40' -124.9(19) . . . . ?
C37' C38 C39 C40' -66.1(13) . . . . ?
C40 C38 C39 C40' 22.4(14) . . . . ?
C38' C38 C39 C40 -147(2) . . . . ?
C37' C38 C39 C40 -88.4(14) . . . . ?
C38' C38 C39 C37 -56.7(18) . . . . ?
C37' C38 C39 C37 2.1(13) . . . . ?
C40 C38 C39 C37 90.6(16) . . . . ?
C37 O6 C40' C40 103(2) . . . . ?
C37' O6 C40' C40 60.9(16) . . . . ?
Sm1 O6 C40' C40 -107.8(14) . . . . ?
C37 O6 C40' C39 29(2) . . . . ?
C37' O6 C40' C39 -13.8(17) . . . . ?
C40 O6 C40' C39 -74.7(16) . . . . ?
Sm1 O6 C40' C39 177.5(7) . . . . ?
C37' O6 C40' C37 -42.5(16) . . . . ?
C40 O6 C40' C37 -103(2) . . . . ?
Sm1 O6 C40' C37 148.8(19) . . . . ?
C38' C39 C40' C40 -56.9(19) . . . . ?
C37 C39 C40' C40 -91.3(19) . . . . ?
C38 C39 C40' C40 -24.1(16) . . . . ?
C38' C39 C40' O6 14.2(19) . . . . ?
C40 C39 C40' O6 71.2(16) . . . . ?
C37 C39 C40' O6 -20.1(15) . . . . ?
C38 C39 C40' O6 47.1(14) . . . . ?
C38' C39 C40' C37 34.3(17) . . . . ?
C40 C39 C40' C37 91.3(19) . . . . ?
C38 C39 C40' C37 67.2(14) . . . . ?
C37' C37 C40' C40 -12(3) . . . . ?
O6 C37 C40' C40 -69.6(19) . . . . ?
C38' C37 C40' C40 51(2) . . . . ?
C39 C37 C40' C40 79.1(16) . . . . ?
C37' C37 C40' O6 58(2) . . . . ?
C38' C37 C40' O6 120(2) . . . . ?
C39 C37 C40' O6 149(2) . . . . ?
C37' C37 C40' C39 -91(2) . . . . ?
O6 C37 C40' C39 -149(2) . . . . ?
C38' C37 C40' C39 -28.5(14) . . . . ?
O6 C40' C40 C38 -71(2) . . . . ?
C39 C40' C40 C38 34(2) . . . . ?
C37 C40' C40 C38 -31(2) . . . . ?
C39 C40' C40 O6 104.8(12) . . . . ?
C37 C40' C40 O6 39.3(10) . . . . ?
O6 C40' C40 C39 -104.8(12) . . . . ?
C37 C40' C40 C39 -65.6(12) . . . . ?
C38' C38 C40 C40' -6(3) . . . . ?
C37' C38 C40 C40' 56(2) . . . . ?
C39 C38 C40 C40' -29.4(19) . . . . ?
C38' C38 C40 O6 -57.2(19) . . . . ?
C37' C38 C40 O6 3.9(13) . . . . ?
C39 C38 C40 O6 -81.0(11) . . . . ?
C38' C38 C40 C39 23.8(17) . . . . ?
C37' C38 C40 C39 84.9(12) . . . . ?
C37 O6 C40 C40' -85(2) . . . . ?
C37' O6 C40 C40' -127.6(15) . . . . ?
Sm1 O6 C40 C40' 107.4(14) . . . . ?
C37 O6 C40 C38 39(2) . . . . ?
C40' O6 C40 C38 123(2) . . . . ?
C37' O6 C40 C38 -4.1(14) . . . . ?
Sm1 O6 C40 C38 -129.2(11) . . . . ?
C37 O6 C40 C39 -31(2) . . . . ?
C40' O6 C40 C39 53.4(13) . . . . ?
C37' O6 C40 C39 -74.1(10) . . . . ?
Sm1 O6 C40 C39 160.8(6) . . . . ?
C38' C39 C40 C40' 128.7(18) . . . . ?
C37 C39 C40 C40' 74.8(18) . . . . ?
C38 C39 C40 C40' 148(2) . . . . ?
C38' C39 C40 C38 -19.4(14) . . . . ?
C40' C39 C40 C38 -148(2) . . . . ?
C37 C39 C40 C38 -73.3(16) . . . . ?
C38' C39 C40 O6 74.5(12) . . . . ?
C40' C39 C40 O6 -54.2(14) . . . . ?
C37 C39 C40 O6 20.6(13) . . . . ?
C38 C39 C40 O6 93.9(13) . . . . ?
Cl1 C41 Cl2 Cl2' 85.3(14) . . . . ?
Cl1 C41 Cl2' Cl2 -110.5(11) . . . . ?
Cl4 C43 C48 C45 32(6) . . . . ?
C42 C43 C48 C45 -0.9(19) . . . . ?
Cl4 C43 C48 Cl3 99(6) . . . . ?
C42 C43 C48 Cl3 67(2) . . . . ?
C42 C43 C48 Cl4 -33(5) . . . . ?
C43 C48 Cl3 C45 -86(3) . . . . ?
Cl4 C48 Cl3 C45 -64.5(18) . . . . ?
C45 C48 Cl3 C44 28.5(16) . . . . ?
C43 C48 Cl3 C44 -58(3) . . . . ?
Cl4 C48 Cl3 C44 -36(2) . . . . ?
Cl3 C48 C45 C44 -53(3) . . . . ?
C43 C48 C45 C44 61(3) . . . . ?
Cl4 C48 C45 C44 72(3) . . . . ?
C43 C48 C45 Cl3 115(2) . . . . ?
Cl4 C48 C45 Cl3 125.1(12) . . . . ?
Cl3 C48 C45 C42 -113.5(18) . . . . ?
C43 C48 C45 C42 1(3) . . . . ?
Cl4 C48 C45 C42 11.6(18) . . . . ?
Cl3 C48 C45 Cl4 -125.1(12) . . . . ?
C43 C48 C45 Cl4 -10.4(18) . . . . ?
C44 Cl3 C45 C48 -139(2) . . . . ?
C48 Cl3 C45 C44 139(2) . . . . ?
C48 Cl3 C45 C42 96(3) . . . . ?
C44 Cl3 C45 C42 -42(2) . . . . ?
C48 Cl3 C45 Cl4 48.3(15) . . . . ?
C44 Cl3 C45 Cl4 -90.5(17) . . . . ?
C48 C43 Cl4 C42 -49(6) . . . . ?
C42 C43 Cl4 C48 49(6) . . . . ?
C48 C43 Cl4 C45 -19(3) . . . . ?
C42 C43 Cl4 C45 30(3) . . . . ?
C45 C48 Cl4 C43 -148(6) . . . . ?
Cl3 C48 Cl4 C43 -90(6) . . . . ?
C45 C48 Cl4 C42 -10.7(16) . . . . ?
Cl3 C48 Cl4 C42 47(2) . . . . ?
C43 C48 Cl4 C42 137(6) . . . . ?
Cl3 C48 Cl4 C45 57.6(19) . . . . ?
C43 C48 Cl4 C45 148(6) . . . . ?
C48 C45 Cl4 C43 24(5) . . . . ?
C44 C45 Cl4 C43 -105(5) . . . . ?
Cl3 C45 Cl4 C43 -22(5) . . . . ?
C42 C45 Cl4 C43 -141(5) . . . . ?
C48 C45 Cl4 C42 165(2) . . . . ?
C44 C45 Cl4 C42 35.8(18) . . . . ?
Cl3 C45 Cl4 C42 119(2) . . . . ?
C44 C45 Cl4 C48 -129(2) . . . . ?
Cl3 C45 Cl4 C48 -46.3(15) . . . . ?
C42 C45 Cl4 C48 -165(2) . . . . ?
C48 C45 C42 C44 120(3) . . . . ?
Cl3 C45 C42 C44 55(3) . . . . ?
Cl4 C45 C42 C44 134(2) . . . . ?
C48 C45 C42 Cl4 -14(2) . . . . ?
C44 C45 C42 Cl4 -134(2) . . . . ?
Cl3 C45 C42 Cl4 -79(2) . . . . ?
C48 C45 C42 C43 -1(2) . . . . ?
C44 C45 C42 C43 -121(2) . . . . ?
Cl3 C45 C42 C43 -66(3) . . . . ?
Cl4 C45 C42 C43 13.1(15) . . . . ?
C43 Cl4 C42 C44 -2(6) . . . . ?
C48 Cl4 C42 C44 -37(2) . . . . ?
C45 Cl4 C42 C44 -46(2) . . . . ?
C43 Cl4 C42 C45 44(5) . . . . ?
C48 Cl4 C42 C45 9.0(13) . . . . ?
C48 Cl4 C42 C43 -35(5) . . . . ?
C45 Cl4 C42 C43 -44(5) . . . . ?
Cl4 C43 C42 C44 178(5) . . . . ?
C48 C43 C42 C44 -48(2) . . . . ?
Cl4 C43 C42 C45 -133(6) . . . . ?
C48 C43 C42 C45 0.8(17) . . . . ?
C48 C43 C42 Cl4 134(6) . . . . ?
Cl4 C42 C44 C45 59(2) . . . . ?
C43 C42 C44 C45 58(2) . . . . ?
C45 C42 C44 Cl3 -35.2(15) . . . . ?
Cl4 C42 C44 Cl3 24(3) . . . . ?
C43 C42 C44 Cl3 23(2) . . . . ?
C48 C45 C44 C42 -90(3) . . . . ?
Cl3 C45 C44 C42 -134(2) . . . . ?
Cl4 C45 C44 C42 -31.9(16) . . . . ?
C48 C45 C44 Cl3 44(2) . . . . ?
C42 C45 C44 Cl3 134(2) . . . . ?
Cl4 C45 C44 Cl3 102.2(14) . . . . ?
C48 Cl3 C44 C42 12(2) . . . . ?
C45 Cl3 C44 C42 43(2) . . . . ?
C48 Cl3 C44 C45 -31.9(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_hy104
_database_code_depnum_ccdc_archive 'CCDC 1471740'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H124 Gd2 N2 O12, 8(C H2 Cl2)'
_chemical_formula_sum            'C88 H140 Cl16 Gd2 N2 O12'
_chemical_formula_weight         2299.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.2994(2)
_cell_length_b                   17.6440(3)
_cell_length_c                   27.3650(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9050(17)
_cell_angle_gamma                90.00
_cell_volume                     5389.94(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      3.5340
_cell_measurement_theta_max      28.5840

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2356
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22127
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10013
_reflns_number_gt                8348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0500P)²+9.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10013
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.034
_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
Gd1 Gd 0.107761(16) 0.431665(10) 0.083503(6) 0.01780(7) Uani 1 1 d . . .
O1 O 0.1115(2) 0.42476(15) 0.16392(9) 0.0230(6) Uani 1 1 d . . .
O2 O 0.0623(2) 0.32022(15) 0.05159(10) 0.0245(6) Uani 1 1 d . . .
O3 O -0.0288(2) 0.52334(15) 0.04572(9) 0.0212(6) Uani 1 1 d . . .
O4 O -0.1927(2) 0.53049(15) -0.01128(9) 0.0219(6) Uani 1 1 d . . .
O5 O 0.1940(3) 0.55836(16) 0.11150(10) 0.0282(7) Uani 1 1 d . . .
O6 O 0.3186(3) 0.39088(18) 0.10321(11) 0.0343(7) Uani 1 1 d . . .
N1 N -0.1087(3) 0.40894(18) 0.09534(11) 0.0185(7) Uani 1 1 d . . .
C7 C -0.1339(4) 0.4577(2) 0.13724(14) 0.0229(8) Uani 1 1 d U . .
H7A H -0.2200 0.4610 0.1359 0.027 Uiso 1 1 calc R . .
H7B H -0.1048 0.5084 0.1323 0.027 Uiso 1 1 calc R . .
C6 C -0.0800(4) 0.4317(2) 0.18818(14) 0.0228(8) Uani 1 1 d U . .
C1 C 0.0444(4) 0.4201(2) 0.19989(14) 0.0236(8) Uani 1 1 d U . .
C2 C 0.0943(4) 0.4039(2) 0.24985(14) 0.0250(8) Uani 1 1 d U . .
C3 C 0.0154(4) 0.3960(3) 0.28408(15) 0.0295(9) Uani 1 1 d U . .
H3A H 0.0477 0.3853 0.3167 0.035 Uiso 1 1 calc R . .
C4 C -0.1093(4) 0.4032(3) 0.27256(16) 0.0321(9) Uani 1 1 d U . .
C5 C -0.1537(4) 0.4220(2) 0.22408(15) 0.0272(8) Uani 1 1 d U . .
H5A H -0.2359 0.4283 0.2151 0.033 Uiso 1 1 calc R . .
C8 C -0.1303(4) 0.3282(2) 0.10672(14) 0.0213(8) Uani 1 1 d U . .
H8A H -0.2079 0.3242 0.1174 0.026 Uiso 1 1 calc R . .
H8B H -0.0703 0.3124 0.1341 0.026 Uiso 1 1 calc R . .
C9 C -0.1271(4) 0.2745(2) 0.06397(14) 0.0233(8) Uani 1 1 d U . .
C14 C -0.0273(4) 0.2715(2) 0.03921(15) 0.0236(8) Uani 1 1 d U . .
C13 C -0.0260(4) 0.2161(2) 0.00117(16) 0.0282(9) Uani 1 1 d U . .
C12 C -0.1238(4) 0.1680(2) -0.00876(16) 0.0324(9) Uani 1 1 d U . .
H12A H -0.1230 0.1319 -0.0334 0.039 Uiso 1 1 calc R . .
C11 C -0.2230(4) 0.1700(2) 0.01552(16) 0.0308(9) Uani 1 1 d U A .
C10 C -0.2227(4) 0.2240(2) 0.05208(15) 0.0276(8) Uani 1 1 d U . .
H10A H -0.2875 0.2270 0.0692 0.033 Uiso 1 1 calc R . .
C15 C -0.1859(3) 0.4343(2) 0.04982(14) 0.0199(8) Uani 1 1 d U . .
H15A H -0.2640 0.4482 0.0576 0.024 Uiso 1 1 calc R . .
H15B H -0.1969 0.3929 0.0262 0.024 Uiso 1 1 calc R . .
C16 C -0.1317(3) 0.5017(2) 0.02677(13) 0.0189(8) Uani 1 1 d U . .
C17 C 0.2293(4) 0.3932(3) 0.26512(15) 0.0329(10) Uani 1 1 d U . .
C18 C 0.2681(5) 0.3225(3) 0.23922(17) 0.0501(14) Uani 1 1 d U . .
H18A H 0.2245 0.2793 0.2482 0.075 Uiso 1 1 calc R . .
H18B H 0.3524 0.3144 0.2492 0.075 Uiso 1 1 calc R . .
H18C H 0.2518 0.3297 0.2040 0.075 Uiso 1 1 calc R . .
C19 C 0.2975(5) 0.4634(3) 0.25144(18) 0.0472(13) Uani 1 1 d U . .
H19A H 0.2726 0.5070 0.2682 0.071 Uiso 1 1 calc R . .
H19B H 0.2807 0.4714 0.2164 0.071 Uiso 1 1 calc R . .
H19C H 0.3820 0.4557 0.2612 0.071 Uiso 1 1 calc R . .
C20 C 0.2639(5) 0.3812(3) 0.32109(16) 0.0457(13) Uani 1 1 d U . .
H20A H 0.2418 0.4251 0.3383 0.068 Uiso 1 1 calc R . .
H20B H 0.3488 0.3734 0.3289 0.068 Uiso 1 1 calc R . .
H20C H 0.2228 0.3376 0.3310 0.068 Uiso 1 1 calc R . .
C21 C -0.1891(5) 0.3933(3) 0.31292(16) 0.0393(11) Uani 1 1 d U . .
C22 C -0.1660(6) 0.4578(4) 0.3498(2) 0.0649(16) Uani 1 1 d U . .
H22A H -0.1864 0.5051 0.3333 0.097 Uiso 1 1 calc R . .
H22B H -0.0829 0.4583 0.3641 0.097 Uiso 1 1 calc R . .
H22C H -0.2141 0.4510 0.3755 0.097 Uiso 1 1 calc R . .
C23 C -0.1564(6) 0.3184(4) 0.3413(2) 0.0655(16) Uani 1 1 d U . .
H23A H -0.0734 0.3193 0.3557 0.098 Uiso 1 1 calc R . .
H23B H -0.1708 0.2765 0.3188 0.098 Uiso 1 1 calc R . .
H23C H -0.2049 0.3131 0.3670 0.098 Uiso 1 1 calc R . .
C24 C -0.3203(5) 0.3894(4) 0.2914(2) 0.0650(17) Uani 1 1 d U . .
H24A H -0.3436 0.4354 0.2737 0.097 Uiso 1 1 calc R . .
H24B H -0.3669 0.3833 0.3177 0.097 Uiso 1 1 calc R . .
H24C H -0.3339 0.3471 0.2692 0.097 Uiso 1 1 calc R . .
C25 C -0.3257(5) 0.1122(3) 0.00347(18) 0.0410(11) Uani 1 1 d U . .
C26 C -0.2698(7) 0.0306(4) 0.0120(3) 0.0653(19) Uani 0.80 1 d PU A 2
H26A H -0.1876 0.0348 0.0272 0.098 Uiso 0.80 1 calc PR A 2
H26B H -0.2742 0.0050 -0.0192 0.098 Uiso 0.80 1 calc PR A 2
H26C H -0.3136 0.0023 0.0333 0.098 Uiso 0.80 1 calc PR A 2
C27 C -0.3849(8) 0.1202(5) -0.0486(3) 0.0525(19) Uani 0.70 1 d PU A 2
H27A H -0.3457 0.0881 -0.0694 0.079 Uiso 0.70 1 calc PR A 2
H27B H -0.3797 0.1720 -0.0589 0.079 Uiso 0.70 1 calc PR A 2
H27C H -0.4675 0.1058 -0.0511 0.079 Uiso 0.70 1 calc PR A 2
C28 C -0.4159(7) 0.1159(5) 0.0400(3) 0.0598(19) Uani 0.80 1 d PU A 2
H28A H -0.3878 0.0852 0.0684 0.090 Uiso 0.80 1 calc PR A 2
H28B H -0.4922 0.0974 0.0242 0.090 Uiso 0.80 1 calc PR A 2
H28C H -0.4240 0.1675 0.0502 0.090 Uiso 0.80 1 calc PR A 2
C26' C -0.325(3) 0.0742(16) -0.0476(10) 0.047(4) Uani 0.20 1 d PU A 1
H26D H -0.2617 0.0376 -0.0452 0.070 Uiso 0.20 1 calc PR A 1
H26E H -0.3133 0.1121 -0.0716 0.070 Uiso 0.20 1 calc PR A 1
H26F H -0.4006 0.0493 -0.0578 0.070 Uiso 0.20 1 calc PR A 1
C27' C -0.4453(17) 0.1678(11) -0.0178(8) 0.059(3) Uani 0.30 1 d PU A 1
H27D H -0.4654 0.1983 0.0088 0.088 Uiso 0.30 1 calc PR A 1
H27E H -0.5124 0.1364 -0.0305 0.088 Uiso 0.30 1 calc PR A 1
H27F H -0.4258 0.2001 -0.0436 0.088 Uiso 0.30 1 calc PR A 1
C28' C -0.338(3) 0.0678(15) 0.0414(10) 0.044(4) Uani 0.20 1 d PU A 1
H28D H -0.2671 0.0381 0.0503 0.066 Uiso 0.20 1 calc PR A 1
H28E H -0.4056 0.0347 0.0324 0.066 Uiso 0.20 1 calc PR A 1
H28F H -0.3514 0.0984 0.0691 0.066 Uiso 0.20 1 calc PR A 1
C29 C 0.0808(4) 0.2085(3) -0.02716(16) 0.0319(9) Uani 1 1 d U . .
C30 C 0.1944(5) 0.1916(3) 0.0086(2) 0.0500(13) Uani 1 1 d U . .
H30A H 0.2083 0.2312 0.0329 0.075 Uiso 1 1 calc R . .
H30B H 0.2610 0.1888 -0.0093 0.075 Uiso 1 1 calc R . .
H30C H 0.1858 0.1441 0.0248 0.075 Uiso 1 1 calc R . .
C31 C 0.0958(5) 0.2821(3) -0.0554(2) 0.0498(13) Uani 1 1 d U . .
H31A H 0.1074 0.3237 -0.0325 0.075 Uiso 1 1 calc R . .
H31B H 0.0252 0.2909 -0.0791 0.075 Uiso 1 1 calc R . .
H31C H 0.1641 0.2778 -0.0721 0.075 Uiso 1 1 calc R . .
C32 C 0.0649(5) 0.1438(3) -0.0648(2) 0.0537(14) Uani 1 1 d U . .
H32A H 0.0555 0.0969 -0.0480 0.081 Uiso 1 1 calc R . .
H32B H 0.1342 0.1408 -0.0810 0.081 Uiso 1 1 calc R . .
H32C H -0.0048 0.1530 -0.0888 0.081 Uiso 1 1 calc R . .
C33 C 0.2318(5) 0.6167(3) 0.08039(18) 0.0447(12) Uani 1 1 d U . .
H33A H 0.1653 0.6330 0.0559 0.054 Uiso 1 1 calc R . .
H33B H 0.2954 0.5982 0.0634 0.054 Uiso 1 1 calc R . .
C34 C 0.2756(6) 0.6806(3) 0.1143(2) 0.0589(15) Uani 1 1 d U . .
H34A H 0.2536 0.7291 0.0987 0.071 Uiso 1 1 calc R . .
H34B H 0.3619 0.6786 0.1234 0.071 Uiso 1 1 calc R . .
C35 C 0.2144(6) 0.6691(3) 0.1588(2) 0.0617(15) Uani 1 1 d U . .
H35A H 0.2731 0.6641 0.1885 0.074 Uiso 1 1 calc R . .
H35B H 0.1625 0.7117 0.1629 0.074 Uiso 1 1 calc R . .
C36 C 0.1431(5) 0.5980(3) 0.14926(18) 0.0441(12) Uani 1 1 d U . .
H36A H 0.1490 0.5676 0.1791 0.053 Uiso 1 1 calc R . .
H36B H 0.0594 0.6096 0.1380 0.053 Uiso 1 1 calc R . .
C37 C 0.3656(5) 0.3153(3) 0.1095(2) 0.0521(13) Uani 1 1 d U . .
H37A H 0.3735 0.2929 0.0778 0.063 Uiso 1 1 calc R . .
H37B H 0.3138 0.2835 0.1259 0.063 Uiso 1 1 calc R . .
C38 C 0.4866(6) 0.3241(4) 0.1411(3) 0.0837(19) Uani 1 1 d U . .
H38A H 0.4831 0.3081 0.1747 0.100 Uiso 1 1 calc R . .
H38B H 0.5457 0.2934 0.1280 0.100 Uiso 1 1 calc R . .
C39 C 0.5175(6) 0.4011(5) 0.1401(3) 0.095(2) Uani 1 1 d U . .
H39A H 0.5854 0.4075 0.1227 0.114 Uiso 1 1 calc R . .
H39B H 0.5398 0.4198 0.1735 0.114 Uiso 1 1 calc R . .
C40 C 0.4160(5) 0.4432(3) 0.1152(3) 0.0579(14) Uani 1 1 d U . .
H40A H 0.4356 0.4665 0.0854 0.069 Uiso 1 1 calc R . .
H40B H 0.3941 0.4829 0.1367 0.069 Uiso 1 1 calc R . .
C41 C 0.6063(7) 0.6305(5) 0.0318(3) 0.098(3) Uani 1 1 d . . .
H41A H 0.6680 0.6665 0.0265 0.118 Uiso 1 1 calc R B 1
H41B H 0.6205 0.5846 0.0141 0.118 Uiso 1 1 calc R B 1
C42 C -0.0904(9) 0.2002(5) 0.2314(3) 0.112(3) Uani 1 1 d U . .
H42A H -0.0952 0.2462 0.2504 0.135 Uiso 1 1 calc R . .
H42B H -0.0243 0.2060 0.2129 0.135 Uiso 1 1 calc R . .
C43 C -0.0402(7) 0.6005(4) 0.2613(3) 0.0737(16) Uani 1 1 d U . .
H43A H -0.0001 0.5605 0.2459 0.088 Uiso 1 1 calc R C 1
H43B H -0.1214 0.5839 0.2628 0.088 Uiso 1 1 calc R C 1
C44 C 0.0281(6) 0.1077(4) 0.1133(2) 0.0678(15) Uani 1 1 d U . .
H44A H -0.0396 0.0975 0.1302 0.081 Uiso 1 1 calc R D 1
H44B H -0.0031 0.1315 0.0820 0.081 Uiso 1 1 calc R D 1
Cl1 Cl 0.4706(2) 0.6670(2) 0.00513(11) 0.0833(9) Uani 0.70 1 d P E 1
Cl1' Cl 0.4820(5) 0.6015(6) 0.0064(2) 0.084(2) Uani 0.30 1 d P E 1
Cl2 Cl 0.62536(18) 0.60926(12) 0.09445(7) 0.0850(6) Uani 1 1 d . E .
Cl3 Cl -0.0596(4) 0.1231(3) 0.27259(13) 0.220(2) Uani 1 1 d . . .
Cl4 Cl -0.2113(3) 0.19097(16) 0.19337(11) 0.1303(10) Uani 1 1 d . . .
Cl5 Cl -0.0443(12) 0.6726(5) 0.2293(5) 0.265(8) Uani 0.60 1 d P F 1
Cl5' Cl -0.0899(10) 0.6615(7) 0.2083(4) 0.133(5) Uani 0.40 1 d P F 1
Cl6 Cl 0.0440(8) 0.6175(6) 0.3288(5) 0.200(5) Uani 0.50 1 d P F 1
Cl6' Cl 0.0803(6) 0.6373(5) 0.2933(4) 0.145(3) Uani 0.50 1 d P F 1
Cl7 Cl 0.1207(6) 0.1744(3) 0.1490(2) 0.0683(11) Uani 0.60 1 d P G 1
Cl7' Cl 0.1409(14) 0.1500(7) 0.1512(6) 0.166(7) Uani 0.40 1 d P H 1
Cl8 Cl 0.0827(7) 0.0314(3) 0.1021(3) 0.131(3) Uani 0.40 1 d P G 1
Cl8' Cl -0.0306(4) 0.0366(2) 0.13871(13) 0.1065(14) Uani 0.60 1 d P G 1


_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
Gd1 O2 2.180(3) . ?
Gd1 O1 2.198(3) . ?
Gd1 O3 2.360(3) . ?
Gd1 O4 2.421(3) 3_565 ?
Gd1 O6 2.468(3) . ?
Gd1 O5 2.510(3) . ?
Gd1 N1 2.548(3) . ?
O1 C1 1.335(5) . ?
O2 C14 1.332(5) . ?
O3 C16 1.258(4) . ?
O4 C16 1.262(4) . ?
O4 Gd1 2.421(3) 3_565 ?
O5 C36 1.439(6) . ?
O5 C33 1.442(5) . ?
O6 C40 1.435(6) . ?
O6 C37 1.436(6) . ?
N1 C15 1.476(5) . ?
N1 C8 1.486(5) . ?
N1 C7 1.495(5) . ?
C7 C6 1.504(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.394(6) . ?
C6 C1 1.407(6) . ?
C1 C2 1.425(5) . ?
C2 C3 1.397(6) . ?
C2 C17 1.529(6) . ?
C3 C4 1.401(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(6) . ?
C4 C21 1.539(6) . ?
C5 H5A 0.9300 . ?
C8 C9 1.510(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.398(6) . ?
C9 C14 1.403(6) . ?
C14 C13 1.430(6) . ?
C13 C12 1.386(6) . ?
C13 C29 1.538(6) . ?
C12 C11 1.389(7) . ?
C12 H12A 0.9300 . ?
C11 C10 1.382(6) . ?
C11 C25 1.542(6) . ?
C10 H10A 0.9300 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.532(7) . ?
C17 C20 1.536(6) . ?
C17 C19 1.536(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.510(7) . ?
C21 C22 1.517(8) . ?
C21 C23 1.548(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28' 1.33(3) . ?
C25 C27 1.484(8) . ?
C25 C28 1.536(9) . ?
C25 C26 1.575(9) . ?
C25 C26' 1.55(3) . ?
C25 C27' 1.70(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 C30 1.518(7) . ?
C29 C32 1.529(7) . ?
C29 C31 1.533(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.495(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.505(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.492(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.508(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.403(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.445(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 Cl1 1.718(7) . ?
C41 Cl2 1.737(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl4 1.592(10) . ?
C42 Cl3 1.767(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 Cl5 1.542(11) . ?
C43 Cl6 1.966(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 Cl8 1.532(8) . ?
C44 Cl7 1.765(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
Cl1 Cl1' 1.163(9) . ?
Cl5 Cl5' 0.74(2) . ?
Cl5 Cl6' 2.162(16) . ?
Cl6 Cl6' 1.164(12) . ?
Cl8 Cl8' 1.747(9) . ?

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
O2 Gd1 O1 108.54(10) . . ?
O2 Gd1 O3 110.19(9) . . ?
O1 Gd1 O3 112.75(10) . . ?
O2 Gd1 O4 91.16(10) . 3_565 ?
O1 Gd1 O4 152.13(9) . 3_565 ?
O3 Gd1 O4 76.59(9) . 3_565 ?
O2 Gd1 O6 89.09(10) . . ?
O1 Gd1 O6 84.07(10) . . ?
O3 Gd1 O6 147.04(10) . . ?
O4 Gd1 O6 76.55(9) 3_565 . ?
O2 Gd1 O5 168.96(10) . . ?
O1 Gd1 O5 78.30(9) . . ?
O3 Gd1 O5 73.74(9) . . ?
O4 Gd1 O5 79.60(9) 3_565 . ?
O6 Gd1 O5 82.93(10) . . ?
O2 Gd1 N1 74.80(10) . . ?
O1 Gd1 N1 74.59(10) . . ?
O3 Gd1 N1 65.70(9) . . ?
O4 Gd1 N1 131.06(9) 3_565 . ?
O6 Gd1 N1 147.11(10) . . ?
O5 Gd1 N1 115.86(10) . . ?
C1 O1 Gd1 144.7(2) . . ?
C14 O2 Gd1 143.8(3) . . ?
C16 O3 Gd1 118.2(2) . . ?
C16 O4 Gd1 123.3(2) . 3_565 ?
C36 O5 C33 105.3(3) . . ?
C36 O5 Gd1 118.2(3) . . ?
C33 O5 Gd1 126.3(2) . . ?
C40 O6 C37 108.3(4) . . ?
C40 O6 Gd1 122.8(3) . . ?
C37 O6 Gd1 128.6(3) . . ?
C15 N1 C8 111.9(3) . . ?
C15 N1 C7 108.4(3) . . ?
C8 N1 C7 109.5(3) . . ?
C15 N1 Gd1 107.4(2) . . ?
C8 N1 Gd1 111.7(2) . . ?
C7 N1 Gd1 107.9(2) . . ?
N1 C7 C6 116.0(3) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 119.4(4) . . ?
C1 C6 C7 120.2(4) . . ?
O1 C1 C6 119.0(3) . . ?
O1 C1 C2 122.3(4) . . ?
C6 C1 C2 118.8(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C17 121.2(4) . . ?
C1 C2 C17 121.1(4) . . ?
C2 C3 C4 124.4(4) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C5 C4 C3 116.1(4) . . ?
C5 C4 C21 123.3(4) . . ?
C3 C4 C21 120.5(4) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
N1 C8 C9 114.5(3) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 120.9(4) . . ?
C10 C9 C8 118.0(4) . . ?
C14 C9 C8 121.0(4) . . ?
O2 C14 C9 119.3(4) . . ?
O2 C14 C13 122.2(4) . . ?
C9 C14 C13 118.5(4) . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C29 120.8(4) . . ?
C14 C13 C29 121.6(4) . . ?
C13 C12 C11 124.7(4) . . ?
C13 C12 H12A 117.7 . . ?
C11 C12 H12A 117.7 . . ?
C10 C11 C12 116.9(4) . . ?
C10 C11 C25 121.9(4) . . ?
C12 C11 C25 121.2(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
N1 C15 C16 111.4(3) . . ?
N1 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O3 C16 O4 124.8(4) . . ?
O3 C16 C15 118.2(3) . . ?
O4 C16 C15 117.0(3) . . ?
C2 C17 C18 108.6(4) . . ?
C2 C17 C20 112.3(4) . . ?
C18 C17 C20 107.6(4) . . ?
C2 C17 C19 110.6(4) . . ?
C18 C17 C19 110.7(4) . . ?
C20 C17 C19 107.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 110.5(5) . . ?
C24 C21 C23 107.4(5) . . ?
C22 C21 C23 107.7(5) . . ?
C24 C21 C4 112.0(4) . . ?
C22 C21 C4 109.5(4) . . ?
C23 C21 C4 109.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28' C25 C27 136.1(12) . . ?
C28' C25 C28 49.6(14) . . ?
C27 C25 C28 112.0(6) . . ?
C28' C25 C11 113.1(11) . . ?
C27 C25 C11 110.8(5) . . ?
C28 C25 C11 112.7(4) . . ?
C28' C25 C26 55.5(14) . . ?
C27 C25 C26 109.9(6) . . ?
C28 C25 C26 103.5(5) . . ?
C11 C25 C26 107.6(4) . . ?
C28' C25 C26' 117.8(17) . . ?
C27 C25 C26' 40.5(11) . . ?
C28 C25 C26' 134.4(10) . . ?
C11 C25 C26' 111.8(10) . . ?
C26 C25 C26' 71.5(12) . . ?
C28' C25 C27' 115.6(16) . . ?
C27 C25 C27' 53.1(8) . . ?
C28 C25 C27' 68.0(8) . . ?
C11 C25 C27' 102.9(7) . . ?
C26 C25 C27' 149.1(7) . . ?
C26' C25 C27' 93.1(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26' H26D 109.5 . . ?
C25 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25 C27' H27D 109.5 . . ?
C25 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25 C28' H28D 109.5 . . ?
C25 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C30 C29 C32 106.6(4) . . ?
C30 C29 C31 110.1(4) . . ?
C32 C29 C31 107.7(4) . . ?
C30 C29 C13 110.1(4) . . ?
C32 C29 C13 112.6(4) . . ?
C31 C29 C13 109.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 105.8(4) . . ?
O5 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O5 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 104.5(4) . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 105.9(4) . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O5 C36 C35 105.6(4) . . ?
O5 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O5 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
O6 C37 C38 105.0(5) . . ?
O6 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O6 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 107.1(5) . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 109.0(6) . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 O6 107.5(5) . . ?
C39 C40 H40A 110.2 . . ?
O6 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
O6 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
Cl1 C41 Cl2 117.8(4) . . ?
Cl1 C41 H41A 107.9 . . ?
Cl2 C41 H41A 107.9 . . ?
Cl1 C41 H41B 107.9 . . ?
Cl2 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
Cl4 C42 Cl3 113.7(6) . . ?
Cl4 C42 H42A 108.8 . . ?
Cl3 C42 H42A 108.8 . . ?
Cl4 C42 H42B 108.8 . . ?
Cl3 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
Cl5 C43 Cl6 112.0(7) . . ?
Cl5 C43 H43A 109.2 . . ?
Cl6 C43 H43A 109.2 . . ?
Cl5 C43 H43B 109.2 . . ?
Cl6 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
Cl8 C44 Cl7 118.3(5) . . ?
Cl8 C44 H44A 107.7 . . ?
Cl7 C44 H44A 107.7 . . ?
Cl8 C44 H44B 107.7 . . ?
Cl7 C44 H44B 107.7 . . ?
H44A C44 H44B 107.1 . . ?
Cl1' Cl1 C41 61.8(4) . . ?
Cl5' Cl5 C43 100.2(15) . . ?
Cl5' Cl5 Cl6' 147.5(15) . . ?
C43 Cl5 Cl6' 49.0(5) . . ?
Cl6' Cl6 C43 56.2(7) . . ?
Cl6 Cl6' Cl5 119.6(9) . . ?
C44 Cl8 Cl8' 59.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Gd1 O1 C1 -74.6(4) . . . . ?
O3 Gd1 O1 C1 47.8(5) . . . . ?
O4 Gd1 O1 C1 152.6(4) 3_565 . . . ?
O6 Gd1 O1 C1 -161.6(4) . . . . ?
O5 Gd1 O1 C1 114.4(4) . . . . ?
N1 Gd1 O1 C1 -6.9(4) . . . . ?
O1 Gd1 O2 C14 75.3(4) . . . . ?
O3 Gd1 O2 C14 -48.6(4) . . . . ?
O4 Gd1 O2 C14 -124.7(4) 3_565 . . . ?
O6 Gd1 O2 C14 158.8(4) . . . . ?
O5 Gd1 O2 C14 -157.6(5) . . . . ?
N1 Gd1 O2 C14 7.8(4) . . . . ?
O2 Gd1 O3 C16 25.3(3) . . . . ?
O1 Gd1 O3 C16 -96.1(3) . . . . ?
O4 Gd1 O3 C16 111.6(3) 3_565 . . . ?
O6 Gd1 O3 C16 147.7(3) . . . . ?
O5 Gd1 O3 C16 -165.5(3) . . . . ?
N1 Gd1 O3 C16 -36.5(3) . . . . ?
O2 Gd1 O5 C36 -170.7(5) . . . . ?
O1 Gd1 O5 C36 -41.3(3) . . . . ?
O3 Gd1 O5 C36 76.8(3) . . . . ?
O4 Gd1 O5 C36 155.7(3) 3_565 . . . ?
O6 Gd1 O5 C36 -126.7(3) . . . . ?
N1 Gd1 O5 C36 25.0(3) . . . . ?
O2 Gd1 O5 C33 49.3(7) . . . . ?
O1 Gd1 O5 C33 178.6(4) . . . . ?
O3 Gd1 O5 C33 -63.2(4) . . . . ?
O4 Gd1 O5 C33 15.7(4) 3_565 . . . ?
O6 Gd1 O5 C33 93.3(4) . . . . ?
N1 Gd1 O5 C33 -115.1(4) . . . . ?
O2 Gd1 O6 C40 163.5(4) . . . . ?
O1 Gd1 O6 C40 -87.7(4) . . . . ?
O3 Gd1 O6 C40 36.0(5) . . . . ?
O4 Gd1 O6 C40 72.1(4) 3_565 . . . ?
O5 Gd1 O6 C40 -8.8(4) . . . . ?
N1 Gd1 O6 C40 -137.0(4) . . . . ?
O2 Gd1 O6 C37 -22.9(4) . . . . ?
O1 Gd1 O6 C37 85.8(4) . . . . ?
O3 Gd1 O6 C37 -150.5(4) . . . . ?
O4 Gd1 O6 C37 -114.3(4) 3_565 . . . ?
O5 Gd1 O6 C37 164.7(4) . . . . ?
N1 Gd1 O6 C37 36.6(5) . . . . ?
O2 Gd1 N1 C15 -86.4(2) . . . . ?
O1 Gd1 N1 C15 159.0(2) . . . . ?
O3 Gd1 N1 C15 34.6(2) . . . . ?
O4 Gd1 N1 C15 -8.4(3) 3_565 . . . ?
O6 Gd1 N1 C15 -149.6(2) . . . . ?
O5 Gd1 N1 C15 90.5(2) . . . . ?
O2 Gd1 N1 C8 36.6(2) . . . . ?
O1 Gd1 N1 C8 -78.0(2) . . . . ?
O3 Gd1 N1 C8 157.6(2) . . . . ?
O4 Gd1 N1 C8 114.6(2) 3_565 . . . ?
O6 Gd1 N1 C8 -26.6(3) . . . . ?
O5 Gd1 N1 C8 -146.5(2) . . . . ?
O2 Gd1 N1 C7 157.0(2) . . . . ?
O1 Gd1 N1 C7 42.4(2) . . . . ?
O3 Gd1 N1 C7 -82.0(2) . . . . ?
O4 Gd1 N1 C7 -125.1(2) 3_565 . . . ?
O6 Gd1 N1 C7 93.8(3) . . . . ?
O5 Gd1 N1 C7 -26.1(2) . . . . ?
C15 N1 C7 C6 169.5(3) . . . . ?
C8 N1 C7 C6 47.2(4) . . . . ?
Gd1 N1 C7 C6 -74.6(4) . . . . ?
N1 C7 C6 C5 -126.0(4) . . . . ?
N1 C7 C6 C1 56.3(5) . . . . ?
Gd1 O1 C1 C6 -11.1(7) . . . . ?
Gd1 O1 C1 C2 169.0(3) . . . . ?
C5 C6 C1 O1 175.4(4) . . . . ?
C7 C6 C1 O1 -6.9(6) . . . . ?
C5 C6 C1 C2 -4.7(6) . . . . ?
C7 C6 C1 C2 172.9(4) . . . . ?
O1 C1 C2 C3 -176.5(4) . . . . ?
C6 C1 C2 C3 3.7(6) . . . . ?
O1 C1 C2 C17 1.8(6) . . . . ?
C6 C1 C2 C17 -178.1(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C17 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C2 C3 C4 C21 179.8(4) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C21 C4 C5 C6 179.1(4) . . . . ?
C1 C6 C5 C4 2.2(6) . . . . ?
C7 C6 C5 C4 -175.5(4) . . . . ?
C15 N1 C8 C9 50.6(4) . . . . ?
C7 N1 C8 C9 170.7(3) . . . . ?
Gd1 N1 C8 C9 -69.8(3) . . . . ?
N1 C8 C9 C10 -129.6(4) . . . . ?
N1 C8 C9 C14 54.9(5) . . . . ?
Gd1 O2 C14 C9 -25.5(6) . . . . ?
Gd1 O2 C14 C13 154.1(3) . . . . ?
C10 C9 C14 O2 -179.8(3) . . . . ?
C8 C9 C14 O2 -4.4(6) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C8 C9 C14 C13 176.0(3) . . . . ?
O2 C14 C13 C12 180.0(4) . . . . ?
C9 C14 C13 C12 -0.4(6) . . . . ?
O2 C14 C13 C29 1.2(6) . . . . ?
C9 C14 C13 C29 -179.2(4) . . . . ?
C14 C13 C12 C11 0.2(7) . . . . ?
C29 C13 C12 C11 178.9(4) . . . . ?
C13 C12 C11 C10 0.0(7) . . . . ?
C13 C12 C11 C25 -177.5(4) . . . . ?
C12 C11 C10 C9 0.1(6) . . . . ?
C25 C11 C10 C9 177.6(4) . . . . ?
C14 C9 C10 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 -176.0(4) . . . . ?
C8 N1 C15 C16 -156.4(3) . . . . ?
C7 N1 C15 C16 82.9(4) . . . . ?
Gd1 N1 C15 C16 -33.5(3) . . . . ?
Gd1 O3 C16 O4 -146.4(3) . . . . ?
Gd1 O3 C16 C15 31.1(4) . . . . ?
Gd1 O4 C16 O3 40.9(5) 3_565 . . . ?
Gd1 O4 C16 C15 -136.7(3) 3_565 . . . ?
N1 C15 C16 O3 5.3(5) . . . . ?
N1 C15 C16 O4 -177.0(3) . . . . ?
C3 C2 C17 C18 113.5(5) . . . . ?
C1 C2 C17 C18 -64.7(5) . . . . ?
C3 C2 C17 C20 -5.4(6) . . . . ?
C1 C2 C17 C20 176.4(4) . . . . ?
C3 C2 C17 C19 -124.9(5) . . . . ?
C1 C2 C17 C19 56.9(5) . . . . ?
C5 C4 C21 C24 12.5(7) . . . . ?
C3 C4 C21 C24 -169.8(5) . . . . ?
C5 C4 C21 C22 -110.5(5) . . . . ?
C3 C4 C21 C22 67.2(6) . . . . ?
C5 C4 C21 C23 131.7(5) . . . . ?
C3 C4 C21 C23 -50.7(6) . . . . ?
C10 C11 C25 C28' -61.0(16) . . . . ?
C12 C11 C25 C28' 116.4(16) . . . . ?
C10 C11 C25 C27 119.6(6) . . . . ?
C12 C11 C25 C27 -63.0(7) . . . . ?
C10 C11 C25 C28 -6.8(7) . . . . ?
C12 C11 C25 C28 170.6(5) . . . . ?
C10 C11 C25 C26 -120.2(5) . . . . ?
C12 C11 C25 C26 57.2(6) . . . . ?
C10 C11 C25 C26' 163.2(14) . . . . ?
C12 C11 C25 C26' -19.4(14) . . . . ?
C10 C11 C25 C27' 64.5(9) . . . . ?
C12 C11 C25 C27' -118.1(9) . . . . ?
C12 C13 C29 C30 -119.6(5) . . . . ?
C14 C13 C29 C30 59.1(5) . . . . ?
C12 C13 C29 C32 -0.8(6) . . . . ?
C14 C13 C29 C32 177.9(4) . . . . ?
C12 C13 C29 C31 119.1(5) . . . . ?
C14 C13 C29 C31 -62.2(5) . . . . ?
C36 O5 C33 C34 35.7(6) . . . . ?
Gd1 O5 C33 C34 179.8(3) . . . . ?
O5 C33 C34 C35 -22.9(7) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C33 O5 C36 C35 -34.1(5) . . . . ?
Gd1 O5 C36 C35 178.4(3) . . . . ?
C34 C35 C36 O5 19.2(7) . . . . ?
C40 O6 C37 C38 17.7(6) . . . . ?
Gd1 O6 C37 C38 -156.6(4) . . . . ?
O6 C37 C38 C39 -15.7(9) . . . . ?
C37 C38 C39 C40 7.8(10) . . . . ?
C38 C39 C40 O6 3.1(10) . . . . ?
C37 O6 C40 C39 -13.4(7) . . . . ?
Gd1 O6 C40 C39 161.3(5) . . . . ?
Cl2 C41 Cl1 Cl1' -88.5(7) . . . . ?
Cl6 C43 Cl5 Cl5' -166.1(14) . . . . ?
Cl6 C43 Cl5 Cl6' 25.5(5) . . . . ?
Cl5 C43 Cl6 Cl6' -46.6(10) . . . . ?
C43 Cl6 Cl6' Cl5 33.5(5) . . . . ?
Cl5' Cl5 Cl6' Cl6 -73(3) . . . . ?
C43 Cl5 Cl6' Cl6 -50.9(9) . . . . ?
Cl7 C44 Cl8 Cl8' 114.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_hy123
_database_code_depnum_ccdc_archive 'CCDC 1471741'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H124 N2 O12 Y2, 2(C Cl2)'
_chemical_formula_sum            'C82 H124 Cl4 N2 O12 Y2'
_chemical_formula_weight         1649.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   15.6275(7)
_cell_length_b                   16.6149(5)
_cell_length_c                   17.9820(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.270(4)
_cell_angle_gamma                90.00
_cell_volume                     4458.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3372
_cell_measurement_theta_min      3.7570
_cell_measurement_theta_max      25.0340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18601
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7817
_reflns_number_gt                5662
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0600P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     505
_refine_ls_number_restraints     979
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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 0.13401(3) 0.44275(3) 0.11994(3) 0.01987(15) Uani 1 1 d . . .
O1 O 0.2187(2) 0.3422(2) 0.17259(19) 0.0252(8) Uani 1 1 d . . .
O2 O 0.2271(2) 0.5276(2) 0.0993(2) 0.0286(9) Uani 1 1 d . . .
O3 O 0.0162(2) 0.4171(2) 0.00913(19) 0.0238(8) Uani 1 1 d . . .
O4 O -0.0301(2) 0.4532(2) -0.11647(19) 0.0252(8) Uani 1 1 d . . .
O5 O 0.0245(2) 0.3676(2) 0.1673(2) 0.0328(9) Uani 1 1 d . . .
O6 O 0.1712(3) 0.4903(2) 0.2535(2) 0.0363(10) Uani 1 1 d . . .
N1 N 0.1817(3) 0.3811(2) 0.0095(2) 0.0198(9) Uani 1 1 d . . .
C1 C 0.2622(3) 0.2782(3) 0.1574(3) 0.0214(10) Uani 1 1 d U . .
C2 C 0.3298(3) 0.2375(3) 0.2162(3) 0.0215(10) Uani 1 1 d U . .
C3 C 0.3732(4) 0.1720(3) 0.1931(3) 0.0260(10) Uani 1 1 d U . .
H3A H 0.4164 0.1445 0.2315 0.031 Uiso 1 1 calc R . .
C4 C 0.3556(4) 0.1458(3) 0.1167(3) 0.0255(10) Uani 1 1 d U . .
C5 C 0.2884(3) 0.1865(3) 0.0605(3) 0.0235(10) Uani 1 1 d U . .
H5A H 0.2737 0.1697 0.0089 0.028 Uiso 1 1 calc R . .
C6 C 0.2425(3) 0.2516(3) 0.0798(3) 0.0206(10) Uani 1 1 d U . .
C7 C 0.1708(3) 0.2922(3) 0.0157(3) 0.0221(10) Uani 1 1 d U . .
H7A H 0.1698 0.2677 -0.0335 0.026 Uiso 1 1 calc R . .
H7B H 0.1132 0.2819 0.0239 0.026 Uiso 1 1 calc R . .
C8 C 0.2765(3) 0.4011(3) 0.0155(3) 0.0227(10) Uani 1 1 d U . .
H8A H 0.2948 0.3690 -0.0222 0.027 Uiso 1 1 calc R . .
H8B H 0.3142 0.3861 0.0669 0.027 Uiso 1 1 calc R . .
C9 C 0.2919(3) 0.4889(3) 0.0018(3) 0.0243(10) Uani 1 1 d U . .
C10 C 0.3355(4) 0.5093(3) -0.0534(3) 0.0284(11) Uani 1 1 d U . .
H10A H 0.3491 0.4686 -0.0836 0.034 Uiso 1 1 calc R . .
C11 C 0.3590(4) 0.5876(3) -0.0645(3) 0.0318(11) Uani 1 1 d U A .
C12 C 0.3349(4) 0.6460(3) -0.0191(3) 0.0337(11) Uani 1 1 d U . .
H12A H 0.3494 0.6992 -0.0261 0.040 Uiso 1 1 calc R . .
C13 C 0.2903(4) 0.6304(3) 0.0362(3) 0.0292(11) Uani 1 1 d U . .
C14 C 0.2689(3) 0.5490(3) 0.0475(3) 0.0266(10) Uani 1 1 d U . .
C15 C 0.1197(3) 0.4090(3) -0.0644(3) 0.0226(10) Uani 1 1 d U . .
H15A H 0.1147 0.3680 -0.1039 0.027 Uiso 1 1 calc R . .
H15B H 0.1437 0.4572 -0.0811 0.027 Uiso 1 1 calc R . .
C16 C 0.0276(3) 0.4269(3) -0.0569(3) 0.0209(11) Uani 1 1 d U . .
C17 C 0.3590(4) 0.2665(3) 0.3010(3) 0.0247(11) Uani 1 1 d U . .
C18 C 0.4103(4) 0.3457(4) 0.3038(3) 0.0359(13) Uani 1 1 d U . .
H18A H 0.3723 0.3843 0.2697 0.054 Uiso 1 1 calc R . .
H18B H 0.4625 0.3363 0.2873 0.054 Uiso 1 1 calc R . .
H18C H 0.4282 0.3662 0.3561 0.054 Uiso 1 1 calc R . .
C19 C 0.2785(4) 0.2783(4) 0.3321(3) 0.0344(13) Uani 1 1 d U . .
H19A H 0.2373 0.3157 0.2994 0.052 Uiso 1 1 calc R . .
H19B H 0.2988 0.2991 0.3842 0.052 Uiso 1 1 calc R . .
H19C H 0.2491 0.2276 0.3322 0.052 Uiso 1 1 calc R . .
C20 C 0.4215(4) 0.2064(4) 0.3562(3) 0.0428(15) Uani 1 1 d U . .
H20A H 0.3905 0.1564 0.3557 0.064 Uiso 1 1 calc R . .
H20B H 0.4396 0.2278 0.4081 0.064 Uiso 1 1 calc R . .
H20C H 0.4735 0.1973 0.3393 0.064 Uiso 1 1 calc R . .
C21 C 0.4081(4) 0.0767(3) 0.0951(3) 0.0332(12) Uani 1 1 d U . .
C22 C 0.5000(6) 0.0662(5) 0.1524(5) 0.080(2) Uani 1 1 d U . .
H22A H 0.4942 0.0534 0.2027 0.120 Uiso 1 1 calc R . .
H22B H 0.5334 0.1153 0.1556 0.120 Uiso 1 1 calc R . .
H22C H 0.5308 0.0234 0.1353 0.120 Uiso 1 1 calc R . .
C23 C 0.4298(7) 0.0961(5) 0.0200(5) 0.082(2) Uani 1 1 d U . .
H23A H 0.4630 0.0525 0.0071 0.123 Uiso 1 1 calc R . .
H23B H 0.4649 0.1445 0.0269 0.123 Uiso 1 1 calc R . .
H23C H 0.3751 0.1037 -0.0213 0.123 Uiso 1 1 calc R . .
C24 C 0.3586(6) 0.0002(5) 0.0890(6) 0.095(3) Uani 1 1 d U . .
H24A H 0.3453 -0.0098 0.1370 0.142 Uiso 1 1 calc R . .
H24B H 0.3946 -0.0429 0.0790 0.142 Uiso 1 1 calc R . .
H24C H 0.3038 0.0037 0.0472 0.142 Uiso 1 1 calc R . .
C25 C 0.4085(4) 0.6078(4) -0.1242(3) 0.0378(13) Uani 1 1 d U . .
C26 C 0.3526(10) 0.6434(10) -0.1911(8) 0.051(3) Uani 0.50 1 d PU A 2
H26A H 0.3572 0.7009 -0.1863 0.076 Uiso 0.50 1 calc PR A 2
H26B H 0.2918 0.6273 -0.1978 0.076 Uiso 0.50 1 calc PR A 2
H26C H 0.3703 0.6265 -0.2354 0.076 Uiso 0.50 1 calc PR A 2
C27 C 0.4910(9) 0.6662(8) -0.0833(8) 0.045(3) Uani 0.50 1 d PU A 2
H27A H 0.5171 0.6500 -0.0301 0.068 Uiso 0.50 1 calc PR A 2
H27B H 0.4699 0.7206 -0.0848 0.068 Uiso 0.50 1 calc PR A 2
H27C H 0.5352 0.6628 -0.1105 0.068 Uiso 0.50 1 calc PR A 2
C28 C 0.4613(10) 0.5316(8) -0.1433(8) 0.038(3) Uani 0.50 1 d PU A 2
H28A H 0.5134 0.5213 -0.1000 0.057 Uiso 0.50 1 calc PR A 2
H28B H 0.4793 0.5425 -0.1889 0.057 Uiso 0.50 1 calc PR A 2
H28C H 0.4228 0.4853 -0.1524 0.057 Uiso 0.50 1 calc PR A 2
C26' C 0.3352(9) 0.5943(9) -0.2097(7) 0.043(3) Uani 0.50 1 d PU A 1
H26D H 0.2986 0.5484 -0.2078 0.065 Uiso 0.50 1 calc PR A 1
H26E H 0.3660 0.5854 -0.2479 0.065 Uiso 0.50 1 calc PR A 1
H26F H 0.2980 0.6412 -0.2236 0.065 Uiso 0.50 1 calc PR A 1
C27' C 0.4298(11) 0.6978(8) -0.1245(8) 0.054(3) Uani 0.50 1 d PU A 1
H27D H 0.4733 0.7120 -0.0762 0.082 Uiso 0.50 1 calc PR A 1
H27E H 0.3761 0.7284 -0.1306 0.082 Uiso 0.50 1 calc PR A 1
H27F H 0.4535 0.7093 -0.1669 0.082 Uiso 0.50 1 calc PR A 1
C28' C 0.4832(10) 0.5591(10) -0.1156(9) 0.050(3) Uani 0.50 1 d PU A 1
H28D H 0.5257 0.5685 -0.0655 0.074 Uiso 0.50 1 calc PR A 1
H28E H 0.5103 0.5717 -0.1557 0.074 Uiso 0.50 1 calc PR A 1
H28F H 0.4653 0.5037 -0.1199 0.074 Uiso 0.50 1 calc PR A 1
C29 C 0.2689(4) 0.6984(4) 0.0856(4) 0.0394(13) Uani 1 1 d U . .
C30 C 0.3182(5) 0.6825(4) 0.1722(4) 0.0564(18) Uani 1 1 d U . .
H30A H 0.3816 0.6806 0.1797 0.085 Uiso 1 1 calc R . .
H30B H 0.2987 0.6321 0.1875 0.085 Uiso 1 1 calc R . .
H30C H 0.3051 0.7250 0.2033 0.085 Uiso 1 1 calc R . .
C31 C 0.2996(5) 0.7818(4) 0.0661(4) 0.0509(17) Uani 1 1 d U . .
H31A H 0.2693 0.7947 0.0127 0.076 Uiso 1 1 calc R . .
H31B H 0.3631 0.7811 0.0741 0.076 Uiso 1 1 calc R . .
H31C H 0.2856 0.8216 0.0994 0.076 Uiso 1 1 calc R . .
C32 C 0.1674(5) 0.7037(4) 0.0732(5) 0.0599(19) Uani 1 1 d U . .
H32A H 0.1372 0.7147 0.0194 0.090 Uiso 1 1 calc R . .
H32B H 0.1553 0.7462 0.1049 0.090 Uiso 1 1 calc R . .
H32C H 0.1463 0.6536 0.0878 0.090 Uiso 1 1 calc R . .
C33 C 0.0421(5) 0.2945(6) 0.2110(6) 0.091(2) Uani 1 1 d U . .
H33A H 0.0910 0.3024 0.2583 0.110 Uiso 1 1 calc R . .
H33B H 0.0591 0.2526 0.1806 0.110 Uiso 1 1 calc R . .
C34 C -0.0377(6) 0.2711(6) 0.2300(7) 0.102(3) Uani 1 1 d U . .
H34A H -0.0454 0.2131 0.2263 0.122 Uiso 1 1 calc R . .
H34B H -0.0342 0.2878 0.2825 0.122 Uiso 1 1 calc R . .
C35 C -0.1100(5) 0.3105(6) 0.1747(6) 0.094(2) Uani 1 1 d U . .
H35A H -0.1554 0.3264 0.1987 0.113 Uiso 1 1 calc R . .
H35B H -0.1372 0.2749 0.1313 0.113 Uiso 1 1 calc R . .
C36 C -0.0709(4) 0.3830(4) 0.1474(5) 0.0597(18) Uani 1 1 d U . .
H36A H -0.0963 0.3899 0.0916 0.072 Uiso 1 1 calc R . .
H36B H -0.0825 0.4312 0.1733 0.072 Uiso 1 1 calc R . .
C37 C 0.1089(5) 0.5152(6) 0.2945(4) 0.0686(19) Uani 1 1 d U . .
H37A H 0.0802 0.4686 0.3093 0.082 Uiso 1 1 calc R . .
H37B H 0.0629 0.5496 0.2617 0.082 Uiso 1 1 calc R . .
C38 C 0.1618(6) 0.5597(6) 0.3649(4) 0.074(2) Uani 1 1 d U . .
H38A H 0.1760 0.5252 0.4104 0.089 Uiso 1 1 calc R . .
H38B H 0.1290 0.6062 0.3743 0.089 Uiso 1 1 calc R . .
C39 C 0.2451(6) 0.5848(5) 0.3464(5) 0.074(2) Uani 1 1 d U . .
H39A H 0.2950 0.5911 0.3934 0.088 Uiso 1 1 calc R . .
H39B H 0.2361 0.6346 0.3170 0.088 Uiso 1 1 calc R . .
C40 C 0.2595(5) 0.5152(5) 0.2983(4) 0.0504(16) Uani 1 1 d U . .
H40A H 0.2943 0.5317 0.2644 0.060 Uiso 1 1 calc R . .
H40B H 0.2907 0.4718 0.3314 0.060 Uiso 1 1 calc R . .
C41 C 0.1613(5) 0.0752(5) 0.1546(4) 0.0630(16) Uani 1 1 d U . .
Cl2 Cl 0.0523(6) 0.1101(7) 0.0725(5) 0.142(4) Uani 0.40 1 d P B 1
Cl2A Cl 0.0772(13) 0.0489(13) 0.0778(11) 0.117(6) Uani 0.20 1 d PU B 1
Cl2B Cl 0.1275(7) -0.0311(7) 0.1170(7) 0.169(5) Uani 0.40 1 d P B 1
Cl1 Cl 0.1333(2) 0.07237(18) 0.23897(17) 0.1127(11) Uani 1 1 d . B .


_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 O2 2.136(4) . ?
Y1 O1 2.166(3) . ?
Y1 O3 2.316(3) . ?
Y1 O4 2.359(3) 3_565 ?
Y1 O6 2.429(4) . ?
Y1 O5 2.465(4) . ?
Y1 N1 2.535(4) . ?
O1 C1 1.335(6) . ?
O2 C14 1.334(6) . ?
O3 C16 1.263(6) . ?
O4 C16 1.257(6) . ?
O4 Y1 2.359(3) 3_565 ?
O5 C33 1.428(8) . ?
O5 C36 1.449(7) . ?
O6 C40 1.437(7) . ?
O6 C37 1.445(7) . ?
N1 C15 1.468(6) . ?
N1 C8 1.490(6) . ?
N1 C7 1.495(6) . ?
C1 C6 1.407(7) . ?
C1 C2 1.424(7) . ?
C2 C3 1.409(7) . ?
C2 C17 1.535(7) . ?
C3 C4 1.388(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(7) . ?
C4 C21 1.528(7) . ?
C5 C6 1.397(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.506(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.401(7) . ?
C9 C14 1.407(7) . ?
C10 C11 1.383(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(8) . ?
C11 C25 1.535(8) . ?
C12 C13 1.397(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.421(7) . ?
C13 C29 1.534(8) . ?
C15 C16 1.515(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.534(8) . ?
C17 C19 1.533(7) . ?
C17 C20 1.537(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.474(10) . ?
C21 C22 1.508(9) . ?
C21 C23 1.519(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28' 1.391(17) . ?
C25 C26 1.391(15) . ?
C25 C27' 1.532(14) . ?
C25 C28 1.603(15) . ?
C25 C27 1.606(14) . ?
C25 C26' 1.638(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 C32 1.538(9) . ?
C29 C31 1.541(8) . ?
C29 C30 1.542(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.440(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.424(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.499(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.487(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.495(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.500(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 Cl2A 1.66(2) . ?
C41 Cl1 1.700(8) . ?
C41 Cl2B 1.909(12) . ?
C41 Cl2 1.980(12) . ?
Cl2 Cl2A 1.082(19) . ?
Cl2A Cl2B 1.60(2) . ?

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
O2 Y1 O1 103.05(14) . . ?
O2 Y1 O3 112.34(13) . . ?
O1 Y1 O3 117.43(13) . . ?
O2 Y1 O4 90.63(13) . 3_565 ?
O1 Y1 O4 154.49(12) . 3_565 ?
O3 Y1 O4 75.33(11) . 3_565 ?
O2 Y1 O6 88.98(14) . . ?
O1 Y1 O6 83.29(13) . . ?
O3 Y1 O6 143.71(12) . . ?
O4 Y1 O6 75.43(12) 3_565 . ?
O2 Y1 O5 166.62(13) . . ?
O1 Y1 O5 81.66(13) . . ?
O3 Y1 O5 75.40(12) . . ?
O4 Y1 O5 80.64(12) 3_565 . ?
O6 Y1 O5 79.05(14) . . ?
O2 Y1 N1 75.89(13) . . ?
O1 Y1 N1 75.36(12) . . ?
O3 Y1 N1 66.14(12) . . ?
O4 Y1 N1 129.45(12) 3_565 . ?
O6 Y1 N1 150.02(13) . . ?
O5 Y1 N1 117.49(13) . . ?
C1 O1 Y1 143.9(3) . . ?
C14 O2 Y1 142.9(3) . . ?
C16 O3 Y1 119.2(3) . . ?
C16 O4 Y1 126.3(3) . 3_565 ?
C33 O5 C36 107.6(5) . . ?
C33 O5 Y1 125.6(4) . . ?
C36 O5 Y1 126.4(3) . . ?
C40 O6 C37 108.2(5) . . ?
C40 O6 Y1 123.8(3) . . ?
C37 O6 Y1 126.7(4) . . ?
C15 N1 C8 111.7(4) . . ?
C15 N1 C7 108.7(4) . . ?
C8 N1 C7 110.3(4) . . ?
C15 N1 Y1 108.2(3) . . ?
C8 N1 Y1 111.8(3) . . ?
C7 N1 Y1 105.9(3) . . ?
O1 C1 C6 118.6(4) . . ?
O1 C1 C2 122.5(4) . . ?
C6 C1 C2 118.9(4) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C17 120.6(5) . . ?
C1 C2 C17 121.7(4) . . ?
C4 C3 C2 124.3(5) . . ?
C4 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 C21 121.6(5) . . ?
C5 C4 C21 121.7(5) . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 118.5(4) . . ?
C1 C6 C7 120.8(4) . . ?
N1 C7 C6 115.1(4) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 114.0(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 120.3(5) . . ?
C10 C9 C8 118.9(5) . . ?
C14 C9 C8 120.6(4) . . ?
C11 C10 C9 122.3(5) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C12 116.2(5) . . ?
C10 C11 C25 121.2(5) . . ?
C12 C11 C25 122.6(5) . . ?
C11 C12 C13 124.6(5) . . ?
C11 C12 H12A 117.7 . . ?
C13 C12 H12A 117.7 . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 C29 121.1(5) . . ?
C14 C13 C29 121.1(5) . . ?
O2 C14 C9 118.7(5) . . ?
O2 C14 C13 122.6(5) . . ?
C9 C14 C13 118.6(5) . . ?
N1 C15 C16 111.8(4) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O4 C16 O3 125.5(5) . . ?
O4 C16 C15 117.0(4) . . ?
O3 C16 C15 117.5(4) . . ?
C18 C17 C19 110.8(4) . . ?
C18 C17 C2 107.4(4) . . ?
C19 C17 C2 111.6(4) . . ?
C18 C17 C20 108.1(5) . . ?
C19 C17 C20 106.3(5) . . ?
C2 C17 C20 112.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 108.9(6) . . ?
C24 C21 C23 111.6(7) . . ?
C22 C21 C23 102.3(6) . . ?
C24 C21 C4 110.9(6) . . ?
C22 C21 C4 112.7(5) . . ?
C23 C21 C4 110.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28' C25 C26 129.3(10) . . ?
C28' C25 C27' 113.0(10) . . ?
C26 C25 C27' 70.4(9) . . ?
C28' C25 C11 112.1(8) . . ?
C26 C25 C11 112.4(8) . . ?
C27' C25 C11 111.8(7) . . ?
C28' C25 C28 25.3(7) . . ?
C26 C25 C28 112.4(9) . . ?
C27' C25 C28 130.0(9) . . ?
C11 C25 C28 112.1(6) . . ?
C28' C25 C27 76.5(9) . . ?
C26 C25 C27 110.6(9) . . ?
C27' C25 C27 42.8(7) . . ?
C11 C25 C27 108.3(6) . . ?
C28 C25 C27 100.4(8) . . ?
C28' C25 C26' 110.8(9) . . ?
C26 C25 C26' 33.0(7) . . ?
C27' C25 C26' 102.9(8) . . ?
C11 C25 C26' 105.7(6) . . ?
C28 C25 C26' 87.2(8) . . ?
C27 C25 C26' 139.1(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26' H26D 109.5 . . ?
C25 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25 C27' H27D 109.5 . . ?
C25 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25 C28' H28D 109.5 . . ?
C25 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C13 C29 C32 110.6(5) . . ?
C13 C29 C31 113.2(5) . . ?
C32 C29 C31 107.0(5) . . ?
C13 C29 C30 109.2(5) . . ?
C32 C29 C30 109.9(6) . . ?
C31 C29 C30 106.7(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 108.8(7) . . ?
O5 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O5 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 105.8(8) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 106.4(7) . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
O5 C36 C35 105.4(5) . . ?
O5 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O5 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O6 C37 C38 106.7(6) . . ?
O6 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O6 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 104.5(6) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 101.7(7) . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39B 111.4 . . ?
C40 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
O6 C40 C39 105.1(6) . . ?
O6 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O6 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
Cl2A C41 Cl1 112.7(8) . . ?
Cl2A C41 Cl2B 52.7(7) . . ?
Cl1 C41 Cl2B 100.0(5) . . ?
Cl2A C41 Cl2 33.1(7) . . ?
Cl1 C41 Cl2 106.3(5) . . ?
Cl2B C41 Cl2 85.5(6) . . ?
Cl2A Cl2 C41 56.8(12) . . ?
Cl2 Cl2A Cl2B 159.6(19) . . ?
Cl2 Cl2A C41 90.1(14) . . ?
Cl2B Cl2A C41 71.8(9) . . ?
Cl2A Cl2B C41 55.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Y1 O1 C1 -79.2(6) . . . . ?
O3 Y1 O1 C1 44.8(6) . . . . ?
O4 Y1 O1 C1 160.0(5) 3_565 . . . ?
O6 Y1 O1 C1 -166.6(6) . . . . ?
O5 Y1 O1 C1 113.5(6) . . . . ?
N1 Y1 O1 C1 -7.8(5) . . . . ?
O1 Y1 O2 C14 87.0(6) . . . . ?
O3 Y1 O2 C14 -40.3(6) . . . . ?
O4 Y1 O2 C14 -114.7(6) 3_565 . . . ?
O6 Y1 O2 C14 169.9(6) . . . . ?
O5 Y1 O2 C14 -163.7(5) . . . . ?
N1 Y1 O2 C14 16.0(5) . . . . ?
O2 Y1 O3 C16 25.7(4) . . . . ?
O1 Y1 O3 C16 -93.5(3) . . . . ?
O4 Y1 O3 C16 110.3(3) 3_565 . . . ?
O6 Y1 O3 C16 147.5(3) . . . . ?
O5 Y1 O3 C16 -165.8(4) . . . . ?
N1 Y1 O3 C16 -36.2(3) . . . . ?
O2 Y1 O5 C33 -109.2(8) . . . . ?
O1 Y1 O5 C33 2.4(7) . . . . ?
O3 Y1 O5 C33 123.7(7) . . . . ?
O4 Y1 O5 C33 -159.1(7) 3_565 . . . ?
O6 Y1 O5 C33 -82.3(7) . . . . ?
N1 Y1 O5 C33 71.1(7) . . . . ?
O2 Y1 O5 C36 79.7(8) . . . . ?
O1 Y1 O5 C36 -168.6(5) . . . . ?
O3 Y1 O5 C36 -47.4(5) . . . . ?
O4 Y1 O5 C36 29.8(5) 3_565 . . . ?
O6 Y1 O5 C36 106.6(5) . . . . ?
N1 Y1 O5 C36 -100.0(5) . . . . ?
O2 Y1 O6 C40 -35.9(5) . . . . ?
O1 Y1 O6 C40 67.3(5) . . . . ?
O3 Y1 O6 C40 -164.1(4) . . . . ?
O4 Y1 O6 C40 -126.9(5) 3_565 . . . ?
O5 Y1 O6 C40 150.1(5) . . . . ?
N1 Y1 O6 C40 22.8(6) . . . . ?
O2 Y1 O6 C37 129.3(6) . . . . ?
O1 Y1 O6 C37 -127.4(6) . . . . ?
O3 Y1 O6 C37 1.1(7) . . . . ?
O4 Y1 O6 C37 38.4(6) 3_565 . . . ?
O5 Y1 O6 C37 -44.7(6) . . . . ?
N1 Y1 O6 C37 -171.9(5) . . . . ?
O2 Y1 N1 C15 -90.7(3) . . . . ?
O1 Y1 N1 C15 161.5(3) . . . . ?
O3 Y1 N1 C15 32.0(3) . . . . ?
O4 Y1 N1 C15 -11.8(4) 3_565 . . . ?
O6 Y1 N1 C15 -152.5(3) . . . . ?
O5 Y1 N1 C15 89.2(3) . . . . ?
O2 Y1 N1 C8 32.7(3) . . . . ?
O1 Y1 N1 C8 -75.1(3) . . . . ?
O3 Y1 N1 C8 155.4(3) . . . . ?
O4 Y1 N1 C8 111.6(3) 3_565 . . . ?
O6 Y1 N1 C8 -29.1(4) . . . . ?
O5 Y1 N1 C8 -147.4(3) . . . . ?
O2 Y1 N1 C7 152.9(3) . . . . ?
O1 Y1 N1 C7 45.1(3) . . . . ?
O3 Y1 N1 C7 -84.4(3) . . . . ?
O4 Y1 N1 C7 -128.2(3) 3_565 . . . ?
O6 Y1 N1 C7 91.1(4) . . . . ?
O5 Y1 N1 C7 -27.2(3) . . . . ?
Y1 O1 C1 C6 -13.6(8) . . . . ?
Y1 O1 C1 C2 164.3(4) . . . . ?
O1 C1 C2 C3 -178.2(5) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
O1 C1 C2 C17 -1.9(7) . . . . ?
C6 C1 C2 C17 176.1(5) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C17 C2 C3 C4 -175.0(5) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C2 C3 C4 C21 177.2(5) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C21 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 C7 180.0(5) . . . . ?
O1 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
O1 C1 C6 C7 -2.7(7) . . . . ?
C2 C1 C6 C7 179.3(5) . . . . ?
C15 N1 C7 C6 167.8(4) . . . . ?
C8 N1 C7 C6 45.1(5) . . . . ?
Y1 N1 C7 C6 -76.1(4) . . . . ?
C5 C6 C7 N1 -125.9(5) . . . . ?
C1 C6 C7 N1 54.7(6) . . . . ?
C15 N1 C8 C9 53.2(5) . . . . ?
C7 N1 C8 C9 174.2(4) . . . . ?
Y1 N1 C8 C9 -68.2(4) . . . . ?
N1 C8 C9 C10 -127.6(5) . . . . ?
N1 C8 C9 C14 57.0(6) . . . . ?
C14 C9 C10 C11 1.2(8) . . . . ?
C8 C9 C10 C11 -174.3(5) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C9 C10 C11 C25 178.7(5) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C25 C11 C12 C13 -179.6(6) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C11 C12 C13 C29 178.0(6) . . . . ?
Y1 O2 C14 C9 -32.8(8) . . . . ?
Y1 O2 C14 C13 146.6(5) . . . . ?
C10 C9 C14 O2 179.7(5) . . . . ?
C8 C9 C14 O2 -4.9(7) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C8 C9 C14 C13 175.7(5) . . . . ?
C12 C13 C14 O2 179.4(5) . . . . ?
C29 C13 C14 O2 2.1(8) . . . . ?
C12 C13 C14 C9 -1.2(8) . . . . ?
C29 C13 C14 C9 -178.6(5) . . . . ?
C8 N1 C15 C16 -152.2(4) . . . . ?
C7 N1 C15 C16 85.9(5) . . . . ?
Y1 N1 C15 C16 -28.7(5) . . . . ?
Y1 O4 C16 O3 38.6(7) 3_565 . . . ?
Y1 O4 C16 C15 -138.5(4) 3_565 . . . ?
Y1 O3 C16 O4 -143.6(4) . . . . ?
Y1 O3 C16 C15 33.5(5) . . . . ?
N1 C15 C16 O4 178.2(4) . . . . ?
N1 C15 C16 O3 0.8(6) . . . . ?
C3 C2 C17 C18 106.1(5) . . . . ?
C1 C2 C17 C18 -70.2(6) . . . . ?
C3 C2 C17 C19 -132.2(5) . . . . ?
C1 C2 C17 C19 51.5(6) . . . . ?
C3 C2 C17 C20 -12.8(7) . . . . ?
C1 C2 C17 C20 171.0(5) . . . . ?
C3 C4 C21 C24 97.3(7) . . . . ?
C5 C4 C21 C24 -83.5(7) . . . . ?
C3 C4 C21 C22 -25.0(8) . . . . ?
C5 C4 C21 C22 154.1(6) . . . . ?
C3 C4 C21 C23 -138.6(6) . . . . ?
C5 C4 C21 C23 40.5(8) . . . . ?
C10 C11 C25 C28' -50.2(10) . . . . ?
C12 C11 C25 C28' 130.2(9) . . . . ?
C10 C11 C25 C26 104.8(10) . . . . ?
C12 C11 C25 C26 -74.8(10) . . . . ?
C10 C11 C25 C27' -178.3(8) . . . . ?
C12 C11 C25 C27' 2.1(10) . . . . ?
C10 C11 C25 C28 -22.9(10) . . . . ?
C12 C11 C25 C28 157.5(8) . . . . ?
C10 C11 C25 C27 -132.7(7) . . . . ?
C12 C11 C25 C27 47.7(9) . . . . ?
C10 C11 C25 C26' 70.5(8) . . . . ?
C12 C11 C25 C26' -109.1(8) . . . . ?
C12 C13 C29 C32 121.2(6) . . . . ?
C14 C13 C29 C32 -61.5(7) . . . . ?
C12 C13 C29 C31 1.1(8) . . . . ?
C14 C13 C29 C31 178.4(5) . . . . ?
C12 C13 C29 C30 -117.7(6) . . . . ?
C14 C13 C29 C30 59.6(7) . . . . ?
C36 O5 C33 C34 -9.6(11) . . . . ?
Y1 O5 C33 C34 177.9(7) . . . . ?
O5 C33 C34 C35 21.7(13) . . . . ?
C33 C34 C35 C36 -24.7(13) . . . . ?
C33 O5 C36 C35 -5.6(10) . . . . ?
Y1 O5 C36 C35 166.7(6) . . . . ?
C34 C35 C36 O5 19.0(11) . . . . ?
C40 O6 C37 C38 2.4(9) . . . . ?
Y1 O6 C37 C38 -164.7(5) . . . . ?
O6 C37 C38 C39 20.5(9) . . . . ?
C37 C38 C39 C40 -34.2(9) . . . . ?
C37 O6 C40 C39 -24.4(8) . . . . ?
Y1 O6 C40 C39 143.2(5) . . . . ?
C38 C39 C40 O6 36.1(8) . . . . ?
Cl1 C41 Cl2 Cl2A -106.7(15) . . . . ?
Cl2B C41 Cl2 Cl2A -7.6(14) . . . . ?
C41 Cl2 Cl2A Cl2B 27(5) . . . . ?
Cl1 C41 Cl2A Cl2 85.2(14) . . . . ?
Cl2B C41 Cl2A Cl2 170.5(18) . . . . ?
Cl1 C41 Cl2A Cl2B -85.2(9) . . . . ?
Cl2 C41 Cl2A Cl2B -170.5(18) . . . . ?
Cl2 Cl2A Cl2B C41 -28(5) . . . . ?
Cl1 C41 Cl2B Cl2A 111.0(10) . . . . ?
Cl2 C41 Cl2B Cl2A 5.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_hy120
_database_code_depnum_ccdc_archive 'CCDC 1471742'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H138 La2 N2 O12, 4(C4 H8 O), C2'
_chemical_formula_sum            'C138 H170 La2 N2 O16'
_chemical_formula_weight         2390.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.2283(2)
_cell_length_b                   20.9939(3)
_cell_length_c                   20.9045(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0547(13)
_cell_angle_gamma                90.00
_cell_volume                     6240.30(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11391
_cell_measurement_theta_min      3.7500
_cell_measurement_theta_max      28.2030

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2508
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24320
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10950
_reflns_number_gt                9025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0500P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10950
_refine_ls_number_parameters     721
_refine_ls_number_restraints     1568
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.070
_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
La1 La 0.507494(18) 0.041140(12) 0.373007(12) 0.02188(10) Uani 1 1 d . . .
O1 O 0.5709(2) 0.01416(15) 0.27770(15) 0.0278(7) Uani 1 1 d . . .
O2 O 0.3494(2) 0.03440(15) 0.34613(16) 0.0278(7) Uani 1 1 d . . .
O3 O 0.5641(2) -0.03339(15) 0.45774(16) 0.0312(8) Uani 1 1 d . . .
O4 O 0.5102(3) -0.10533(15) 0.52582(15) 0.0310(8) Uani 1 1 d . . .
O5 O 0.6831(3) 0.0726(2) 0.3991(2) 0.0475(10) Uani 1 1 d . . .
O6 O 0.5018(3) 0.15571(17) 0.33145(18) 0.0416(9) Uani 1 1 d . . .
O7 O 0.3222(6) -0.0578(5) 0.1253(6) 0.176(4) Uani 1 1 d . . .
O8 O 0.6057(15) -0.3098(7) 0.4864(15) 0.49(2) Uani 1 1 d . . .
N1 N 0.4695(3) -0.08267(17) 0.35490(17) 0.0204(8) Uani 1 1 d . . .
C1 C 0.5758(3) -0.0326(2) 0.2350(2) 0.0240(9) Uani 1 1 d U . .
C2 C 0.5881(3) -0.0205(2) 0.1688(2) 0.0253(9) Uani 1 1 d U . .
C3 C 0.5920(3) -0.0721(2) 0.1278(2) 0.0267(9) Uani 1 1 d U . .
H3 H 0.6017 -0.0643 0.0848 0.032 Uiso 1 1 calc R . .
C4 C 0.5821(3) -0.1352(2) 0.1473(2) 0.0247(9) Uani 1 1 d U . .
C5 C 0.5686(3) -0.1460(2) 0.2119(2) 0.0233(9) Uani 1 1 d U . .
H5 H 0.5612 -0.1876 0.2263 0.028 Uiso 1 1 calc R . .
C6 C 0.5660(3) -0.0960(2) 0.2556(2) 0.0216(9) Uani 1 1 d U . .
C7 C 0.5550(3) -0.1104(2) 0.3258(2) 0.0220(9) Uani 1 1 d U . .
H7A H 0.5533 -0.1563 0.3311 0.026 Uiso 1 1 calc R . .
H7B H 0.6102 -0.0948 0.3494 0.026 Uiso 1 1 calc R . .
C8 C 0.3859(3) -0.0931(2) 0.3110(2) 0.0241(9) Uani 1 1 d U . .
H8A H 0.3815 -0.1381 0.3009 0.029 Uiso 1 1 calc R . .
H8B H 0.3954 -0.0703 0.2714 0.029 Uiso 1 1 calc R . .
C9 C 0.2943(3) -0.0718(2) 0.3377(2) 0.0237(9) Uani 1 1 d U . .
C10 C 0.2227(3) -0.1164(2) 0.3444(2) 0.0264(9) Uani 1 1 d U . .
H10 H 0.2346 -0.1589 0.3350 0.032 Uiso 1 1 calc R . .
C11 C 0.1344(3) -0.0994(2) 0.3645(2) 0.0278(9) Uani 1 1 d U . .
C12 C 0.1204(3) -0.0347(2) 0.3774(2) 0.0294(9) Uani 1 1 d U . .
H12 H 0.0612 -0.0220 0.3900 0.035 Uiso 1 1 calc R . .
C13 C 0.1894(3) 0.0117(2) 0.3724(2) 0.0264(9) Uani 1 1 d U . .
C14 C 0.2797(3) -0.0071(2) 0.3523(2) 0.0253(9) Uani 1 1 d U . .
C15 C 0.4566(3) -0.1121(2) 0.4177(2) 0.0271(9) Uani 1 1 d U . .
H15A H 0.4724 -0.1569 0.4152 0.032 Uiso 1 1 calc RD . .
H15B H 0.3908 -0.1090 0.4281 0.032 Uiso 1 1 calc R . .
C16 C 0.5160(3) -0.0818(2) 0.4713(2) 0.0269(10) Uani 1 1 d U . .
C17 C 0.5790(3) -0.1890(2) 0.0975(2) 0.0296(10) Uani 1 1 d U . .
C18 C 0.4807(4) -0.1884(3) 0.0639(3) 0.0377(12) Uani 1 1 d U . .
H18A H 0.4696 -0.1475 0.0444 0.057 Uiso 1 1 calc R . .
H18B H 0.4338 -0.1963 0.0948 0.057 Uiso 1 1 calc R . .
H18C H 0.4775 -0.2209 0.0316 0.057 Uiso 1 1 calc R . .
C19 C 0.5931(4) -0.2549(2) 0.1276(3) 0.0400(13) Uani 1 1 d U . .
H19A H 0.6539 -0.2569 0.1488 0.060 Uiso 1 1 calc R . .
H19B H 0.5887 -0.2868 0.0947 0.060 Uiso 1 1 calc R . .
H19C H 0.5453 -0.2623 0.1580 0.060 Uiso 1 1 calc R . .
C20 C 0.6568(4) -0.1785(3) 0.0495(2) 0.0344(10) Uani 1 1 d U . .
C21 C 0.6403(4) -0.1659(3) -0.0147(2) 0.0380(11) Uani 1 1 d U . .
H21 H 0.5785 -0.1626 -0.0303 0.046 Uiso 1 1 calc R . .
C22 C 0.7125(4) -0.1578(3) -0.0567(3) 0.0481(13) Uani 1 1 d U . .
H22 H 0.6988 -0.1487 -0.0995 0.058 Uiso 1 1 calc R . .
C23 C 0.8028(5) -0.1632(4) -0.0354(3) 0.0643(15) Uani 1 1 d U . .
H23 H 0.8515 -0.1603 -0.0638 0.077 Uiso 1 1 calc R . .
C24 C 0.8224(5) -0.1733(4) 0.0297(3) 0.0708(16) Uani 1 1 d U . .
H24 H 0.8844 -0.1743 0.0454 0.085 Uiso 1 1 calc R . .
C25 C 0.7499(4) -0.1816(3) 0.0708(3) 0.0542(13) Uani 1 1 d U . .
H25 H 0.7638 -0.1894 0.1139 0.065 Uiso 1 1 calc R . .
C26 C 0.5943(4) 0.0486(2) 0.1445(2) 0.0286(10) Uani 1 1 d U . .
C27 C 0.5004(4) 0.0820(3) 0.1563(3) 0.0390(12) Uani 1 1 d U . .
H27A H 0.4887 0.0814 0.2013 0.058 Uiso 1 1 calc R . .
H27B H 0.4505 0.0602 0.1333 0.058 Uiso 1 1 calc R . .
H27C H 0.5034 0.1253 0.1418 0.058 Uiso 1 1 calc R . .
C28 C 0.6086(4) 0.0516(3) 0.0716(2) 0.0388(12) Uani 1 1 d U . .
H28A H 0.6669 0.0313 0.0620 0.058 Uiso 1 1 calc R . .
H28B H 0.6101 0.0953 0.0581 0.058 Uiso 1 1 calc R . .
H28C H 0.5576 0.0300 0.0494 0.058 Uiso 1 1 calc R . .
C29 C 0.6792(4) 0.0834(3) 0.1759(2) 0.0344(10) Uani 1 1 d U . .
C30 C 0.6747(4) 0.1455(3) 0.1985(3) 0.0442(12) Uani 1 1 d U . .
H30 H 0.6168 0.1661 0.1989 0.053 Uiso 1 1 calc R . .
C31 C 0.7550(5) 0.1774(3) 0.2203(3) 0.0547(14) Uani 1 1 d U . .
H31 H 0.7502 0.2189 0.2354 0.066 Uiso 1 1 calc R . .
C32 C 0.8405(5) 0.1488(3) 0.2200(3) 0.0529(14) Uani 1 1 d U . .
H32 H 0.8942 0.1707 0.2340 0.063 Uiso 1 1 calc R . .
C33 C 0.8471(5) 0.0867(3) 0.1988(3) 0.0543(14) Uani 1 1 d U . .
H33 H 0.9052 0.0664 0.1993 0.065 Uiso 1 1 calc R . .
C34 C 0.7674(4) 0.0548(3) 0.1768(3) 0.0421(11) Uani 1 1 d U . .
H34 H 0.7728 0.0132 0.1622 0.051 Uiso 1 1 calc R . .
C35 C 0.0233(5) -0.1451(4) 0.4414(3) 0.0561(16) Uani 1 1 d U . .
H35A H 0.0038 -0.1027 0.4519 0.084 Uiso 1 1 calc R . .
H35B H 0.0751 -0.1575 0.4694 0.084 Uiso 1 1 calc R . .
H35C H -0.0281 -0.1740 0.4465 0.084 Uiso 1 1 calc R . .
C36 C 0.0848(4) -0.2151(3) 0.3566(3) 0.0462(14) Uani 1 1 d U . .
H36A H 0.1042 -0.2175 0.3132 0.069 Uiso 1 1 calc R . .
H36B H 0.0331 -0.2436 0.3624 0.069 Uiso 1 1 calc R . .
H36C H 0.1363 -0.2269 0.3851 0.069 Uiso 1 1 calc R . .
C37 C 0.0541(4) -0.1469(3) 0.3714(2) 0.0337(11) Uani 1 1 d U . .
C38 C -0.0291(3) -0.1310(3) 0.3253(2) 0.0330(10) Uani 1 1 d U . .
C39 C -0.1182(4) -0.1546(3) 0.3355(3) 0.0466(13) Uani 1 1 d U . .
H39 H -0.1286 -0.1781 0.3722 0.056 Uiso 1 1 calc R . .
C40 C -0.1926(4) -0.1438(3) 0.2920(3) 0.0523(14) Uani 1 1 d U . .
H40 H -0.2513 -0.1610 0.2997 0.063 Uiso 1 1 calc R . .
C41 C -0.1809(4) -0.1085(3) 0.2382(3) 0.0511(14) Uani 1 1 d U . .
H41 H -0.2312 -0.1010 0.2097 0.061 Uiso 1 1 calc R . .
C42 C -0.0927(4) -0.0842(3) 0.2270(3) 0.0501(13) Uani 1 1 d U . .
H42 H -0.0834 -0.0600 0.1905 0.060 Uiso 1 1 calc R . .
C43 C -0.0179(4) -0.0959(3) 0.2701(3) 0.0416(11) Uani 1 1 d U . .
H43 H 0.0412 -0.0796 0.2616 0.050 Uiso 1 1 calc R . .
C44 C 0.1676(4) 0.0824(2) 0.3858(2) 0.0323(10) Uani 1 1 d U . .
C45 C 0.2392(4) 0.1087(3) 0.4366(3) 0.0434(13) Uani 1 1 d U . .
H45A H 0.3017 0.1048 0.4212 0.065 Uiso 1 1 calc R . .
H45B H 0.2346 0.0850 0.4756 0.065 Uiso 1 1 calc R . .
H45C H 0.2257 0.1528 0.4445 0.065 Uiso 1 1 calc R . .
C46 C 0.0692(4) 0.0898(3) 0.4130(3) 0.0465(14) Uani 1 1 d U . .
H46A H 0.0228 0.0739 0.3826 0.070 Uiso 1 1 calc R . .
H46B H 0.0573 0.1340 0.4212 0.070 Uiso 1 1 calc R . .
H46C H 0.0661 0.0661 0.4522 0.070 Uiso 1 1 calc R . .
C47 C 0.1651(4) 0.1221(2) 0.3245(2) 0.0339(10) Uani 1 1 d U . .
C48 C 0.1727(5) 0.1876(3) 0.3262(3) 0.0494(12) Uani 1 1 d U . .
H48 H 0.1861 0.2074 0.3652 0.059 Uiso 1 1 calc R . .
C49 C 0.1613(5) 0.2247(3) 0.2719(3) 0.0572(14) Uani 1 1 d U . .
H49 H 0.1675 0.2687 0.2750 0.069 Uiso 1 1 calc R . .
C50 C 0.1411(5) 0.1976(3) 0.2144(3) 0.0577(15) Uani 1 1 d U . .
H50 H 0.1328 0.2226 0.1779 0.069 Uiso 1 1 calc R . .
C51 C 0.1330(5) 0.1317(3) 0.2109(3) 0.0625(15) Uani 1 1 d U . .
H51 H 0.1195 0.1123 0.1717 0.075 Uiso 1 1 calc R . .
C52 C 0.1448(5) 0.0949(3) 0.2653(3) 0.0486(12) Uani 1 1 d U . .
H52 H 0.1391 0.0509 0.2620 0.058 Uiso 1 1 calc R . .
C53 C 0.7375(5) 0.0626(4) 0.4579(3) 0.0698(18) Uani 1 1 d U . .
H53A H 0.7023 0.0383 0.4884 0.084 Uiso 1 1 calc R . .
H53B H 0.7567 0.1028 0.4772 0.084 Uiso 1 1 calc R . .
C54 C 0.8203(6) 0.0260(5) 0.4362(4) 0.095(2) Uani 1 1 d U . .
H54A H 0.8783 0.0458 0.4518 0.113 Uiso 1 1 calc R . .
H54B H 0.8186 -0.0174 0.4522 0.113 Uiso 1 1 calc R . .
C55 C 0.8151(6) 0.0262(5) 0.3672(4) 0.092(2) Uani 1 1 d U . .
H55A H 0.8761 0.0353 0.3500 0.111 Uiso 1 1 calc R . .
H55B H 0.7929 -0.0145 0.3507 0.111 Uiso 1 1 calc R . .
C56 C 0.7507(5) 0.0748(4) 0.3519(3) 0.0690(15) Uani 1 1 d U . .
H56 H 0.7523 0.1028 0.3175 0.083 Uiso 1 1 calc R . .
C57 C 0.4185(5) 0.1819(3) 0.2989(3) 0.0529(14) Uani 1 1 d U . .
H57A H 0.3639 0.1553 0.3056 0.063 Uiso 1 1 calc R . .
H57B H 0.4275 0.1857 0.2533 0.063 Uiso 1 1 calc R . .
C58 C 0.4070(6) 0.2462(3) 0.3291(4) 0.0665(16) Uani 1 1 d U . .
H58A H 0.3735 0.2753 0.3003 0.080 Uiso 1 1 calc R . .
H58B H 0.3738 0.2432 0.3687 0.080 Uiso 1 1 calc R . .
C59 C 0.5066(6) 0.2672(3) 0.3412(5) 0.083(2) Uani 1 1 d U . .
H59A H 0.5312 0.2869 0.3033 0.099 Uiso 1 1 calc R . .
H59B H 0.5110 0.2973 0.3763 0.099 Uiso 1 1 calc R . .
C60 C 0.5586(5) 0.2076(3) 0.3575(4) 0.0583(16) Uani 1 1 d U . .
H60A H 0.6199 0.2079 0.3388 0.070 Uiso 1 1 calc R . .
H60B H 0.5670 0.2033 0.4036 0.070 Uiso 1 1 calc R . .
C61 C 0.2648(7) -0.1150(4) 0.1458(5) 0.091(2) Uani 1 1 d U . .
H61A H 0.2708 -0.1500 0.1160 0.109 Uiso 1 1 calc R . .
H61B H 0.2853 -0.1293 0.1882 0.109 Uiso 1 1 calc R . .
C62 C 0.1726(7) -0.0932(4) 0.1458(5) 0.096(2) Uani 1 1 d U . .
H62A H 0.1432 -0.0978 0.1035 0.116 Uiso 1 1 calc R . .
H62B H 0.1368 -0.1178 0.1758 0.116 Uiso 1 1 calc R . .
C63 C 0.1742(6) -0.0304(4) 0.1634(5) 0.0826(19) Uani 1 1 d U . .
H63A H 0.1566 -0.0261 0.2075 0.099 Uiso 1 1 calc R . .
H63B H 0.1299 -0.0063 0.1366 0.099 Uiso 1 1 calc R . .
C64 C 0.2681(6) -0.0068(4) 0.1559(4) 0.0794(18) Uani 1 1 d U . .
H64A H 0.2968 0.0040 0.1972 0.095 Uiso 1 1 calc R . .
H64B H 0.2668 0.0311 0.1293 0.095 Uiso 1 1 calc R . .
C65 C 0.5869(8) -0.2604(4) 0.4590(6) 0.119(2) Uani 1 1 d U . .
H65A H 0.5437 -0.2687 0.4231 0.143 Uiso 1 1 calc RD . .
H65B H 0.5564 -0.2316 0.4880 0.143 Uiso 1 1 calc RD . .
C66 C 0.6698(8) -0.2316(5) 0.4368(6) 0.114(3) Uani 1 1 d U . .
H66A H 0.6763 -0.1881 0.4520 0.136 Uiso 1 1 calc R . .
H66B H 0.6709 -0.2321 0.3905 0.136 Uiso 1 1 calc R . .
C67 C 0.7442(8) -0.2736(5) 0.4660(6) 0.120(3) Uani 1 1 d U . .
H67A H 0.7949 -0.2806 0.4370 0.144 Uiso 1 1 calc R . .
H67B H 0.7696 -0.2563 0.5060 0.144 Uiso 1 1 calc R . .
C68 C 0.6910(9) -0.3312(6) 0.4761(7) 0.134(3) Uani 1 1 d U . .
H68A H 0.6910 -0.3585 0.4387 0.161 Uiso 1 1 calc R . .
H68B H 0.7162 -0.3547 0.5128 0.161 Uiso 1 1 calc R . .
C69 C 0.9553(14) -0.0034(11) 0.0434(10) 0.105(5) Uani 0.50 1 d PU . .
C70 C 0.9846(13) -0.0451(9) -0.0247(9) 0.091(3) Uani 0.50 1 d PU . .


_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
La1 O1 2.288(3) . ?
La1 O2 2.303(3) . ?
La1 O3 2.476(3) . ?
La1 O4 2.528(3) 3_656 ?
La1 O6 2.558(3) . ?
La1 O5 2.623(4) . ?
La1 N1 2.679(4) . ?
O1 C1 1.330(5) . ?
O2 C14 1.330(6) . ?
O3 C16 1.263(6) . ?
O4 C16 1.248(6) . ?
O4 La1 2.528(3) 3_656 ?
O5 C56 1.402(8) . ?
O5 C53 1.444(7) . ?
O6 C60 1.451(7) . ?
O6 C57 1.454(7) . ?
O7 C64 1.478(11) . ?
O7 C61 1.522(12) . ?
O8 C68 1.318(17) . ?
O8 C65 1.21(2) . ?
N1 C15 1.469(6) . ?
N1 C8 1.492(5) . ?
N1 C7 1.497(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.424(6) . ?
C2 C3 1.385(7) . ?
C2 C26 1.540(6) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 C17 1.536(6) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.504(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.395(7) . ?
C9 C14 1.408(7) . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(7) . ?
C11 C37 1.527(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.422(7) . ?
C13 C44 1.543(7) . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C19 1.530(7) . ?
C17 C20 1.536(7) . ?
C17 C18 1.542(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.379(7) . ?
C20 C25 1.383(8) . ?
C21 C22 1.386(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.349(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.536(7) . ?
C26 C29 1.539(7) . ?
C26 C28 1.547(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.388(8) . ?
C29 C34 1.391(8) . ?
C30 C31 1.388(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C37 1.543(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.531(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.535(7) . ?
C38 C43 1.384(7) . ?
C38 C39 1.385(7) . ?
C39 C40 1.388(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C47 1.528(7) . ?
C44 C46 1.539(7) . ?
C44 C45 1.547(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.379(8) . ?
C47 C52 1.385(8) . ?
C48 C49 1.381(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.351(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.491(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.441(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.402(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56 0.9300 . ?
C57 C58 1.503(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.496(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.486(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.389(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.368(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.439(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.418(14) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.491(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.447(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.40(3) 3_755 ?
C69 C70 1.73(3) . ?
C70 C69 1.40(3) 3_755 ?

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
O1 La1 O2 100.65(12) . . ?
O1 La1 O3 109.76(11) . . ?
O2 La1 O3 115.18(12) . . ?
O1 La1 O4 156.18(12) . 3_656 ?
O2 La1 O4 96.36(11) . 3_656 ?
O3 La1 O4 77.18(11) . 3_656 ?
O1 La1 O6 86.88(12) . . ?
O2 La1 O6 87.49(12) . . ?
O3 La1 O6 147.42(11) . . ?
O4 La1 O6 77.29(11) 3_656 . ?
O1 La1 O5 80.81(12) . . ?
O2 La1 O5 168.83(12) . . ?
O3 La1 O5 74.17(12) . . ?
O4 La1 O5 79.35(12) 3_656 . ?
O6 La1 O5 81.51(13) . . ?
O1 La1 N1 73.78(11) . . ?
O2 La1 N1 73.48(11) . . ?
O3 La1 N1 63.05(10) . . ?
O4 La1 N1 127.57(11) 3_656 . ?
O6 La1 N1 149.39(11) . . ?
O5 La1 N1 117.33(12) . . ?
C1 O1 La1 143.0(3) . . ?
C14 O2 La1 137.9(3) . . ?
C16 O3 La1 120.2(3) . . ?
C16 O4 La1 124.4(3) . 3_656 ?
C56 O5 C53 104.1(5) . . ?
C56 O5 La1 122.3(4) . . ?
C53 O5 La1 128.1(4) . . ?
C60 O6 C57 109.0(4) . . ?
C60 O6 La1 124.7(3) . . ?
C57 O6 La1 122.0(3) . . ?
C64 O7 C61 99.0(8) . . ?
C68 O8 C65 113.8(16) . . ?
C15 N1 C8 111.5(3) . . ?
C15 N1 C7 109.3(3) . . ?
C8 N1 C7 109.5(3) . . ?
C15 N1 La1 108.2(3) . . ?
C8 N1 La1 112.4(3) . . ?
C7 N1 La1 105.8(3) . . ?
O1 C1 C6 119.0(4) . . ?
O1 C1 C2 122.1(4) . . ?
C6 C1 C2 118.9(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C26 121.9(4) . . ?
C1 C2 C26 120.0(4) . . ?
C2 C3 C4 123.8(4) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C17 122.5(4) . . ?
C3 C4 C17 120.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 119.4(4) . . ?
C1 C6 C7 120.1(4) . . ?
N1 C7 C6 115.5(3) . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 114.3(4) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 120.7(4) . . ?
C10 C9 C8 118.9(4) . . ?
C14 C9 C8 120.2(4) . . ?
C11 C10 C9 122.1(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 116.4(4) . . ?
C10 C11 C37 123.4(5) . . ?
C12 C11 C37 120.2(4) . . ?
C13 C12 C11 124.0(5) . . ?
C13 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 C44 120.9(4) . . ?
C14 C13 C44 120.6(4) . . ?
O2 C14 C9 119.6(4) . . ?
O2 C14 C13 122.1(4) . . ?
C9 C14 C13 118.3(4) . . ?
N1 C15 C16 113.5(4) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O4 C16 O3 125.3(4) . . ?
O4 C16 C15 117.1(4) . . ?
O3 C16 C15 117.6(4) . . ?
C19 C17 C20 108.2(4) . . ?
C19 C17 C4 112.7(4) . . ?
C20 C17 C4 109.5(4) . . ?
C19 C17 C18 107.3(4) . . ?
C20 C17 C18 111.4(4) . . ?
C4 C17 C18 107.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.7(5) . . ?
C21 C20 C17 124.1(5) . . ?
C25 C20 C17 119.1(5) . . ?
C20 C21 C22 122.4(5) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 121.6(6) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C27 C26 C29 112.8(4) . . ?
C27 C26 C2 108.5(4) . . ?
C29 C26 C2 111.1(4) . . ?
C27 C26 C28 106.6(4) . . ?
C29 C26 C28 105.8(4) . . ?
C2 C26 C28 112.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 116.9(5) . . ?
C30 C29 C26 123.1(5) . . ?
C34 C29 C26 119.7(5) . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 121.7(6) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C37 C36 111.8(4) . . ?
C11 C37 C38 111.2(4) . . ?
C36 C37 C38 107.2(4) . . ?
C11 C37 C35 108.2(4) . . ?
C36 C37 C35 107.9(5) . . ?
C38 C37 C35 110.5(4) . . ?
C43 C38 C39 116.8(5) . . ?
C43 C38 C37 122.0(5) . . ?
C39 C38 C37 121.1(5) . . ?
C38 C39 C40 121.5(6) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 118.7(6) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C41 C42 C43 120.1(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 121.7(5) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C47 C44 C46 105.1(4) . . ?
C47 C44 C13 111.8(4) . . ?
C46 C44 C13 110.8(4) . . ?
C47 C44 C45 112.0(4) . . ?
C46 C44 C45 107.2(4) . . ?
C13 C44 C45 109.7(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.6(5) . . ?
C48 C47 C44 121.6(5) . . ?
C52 C47 C44 121.5(5) . . ?
C49 C48 C47 122.3(6) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C48 120.5(6) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 118.7(6) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 121.4(6) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
O5 C53 C54 102.8(6) . . ?
O5 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
O5 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C55 C54 C53 106.8(7) . . ?
C55 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C55 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C56 C55 C54 103.9(8) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O5 C56 C55 105.9(7) . . ?
O5 C56 H56 127.1 . . ?
C55 C56 H56 127.1 . . ?
O6 C57 C58 104.0(5) . . ?
O6 C57 H57A 111.0 . . ?
C58 C57 H57A 111.0 . . ?
O6 C57 H57B 111.0 . . ?
C58 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
C59 C58 C57 102.6(6) . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 104.6(6) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O6 C60 C59 106.2(6) . . ?
O6 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
O6 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 O7 104.9(8) . . ?
C62 C61 H61A 110.8 . . ?
O7 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
O7 C61 H61B 110.8 . . ?
H61A C61 H61B 108.8 . . ?
C63 C62 C61 108.1(8) . . ?
C63 C62 H62A 110.1 . . ?
C61 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 C64 108.1(8) . . ?
C62 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
C62 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 O7 107.3(7) . . ?
C63 C64 H64A 110.3 . . ?
O7 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
O7 C64 H64B 110.3 . . ?
H64A C64 H64B 108.5 . . ?
C66 C65 O8 110.3(12) . . ?
C66 C65 H65A 109.6 . . ?
O8 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
O8 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 101.6(9) . . ?
C65 C66 H66A 111.5 . . ?
C67 C66 H66A 111.5 . . ?
C65 C66 H66B 111.5 . . ?
C67 C66 H66B 111.5 . . ?
H66A C66 H66B 109.3 . . ?
C68 C67 C66 100.8(10) . . ?
C68 C67 H67A 111.6 . . ?
C66 C67 H67A 111.6 . . ?
C68 C67 H67B 111.6 . . ?
C66 C67 H67B 111.6 . . ?
H67A C67 H67B 109.4 . . ?
O8 C68 C67 103.2(11) . . ?
O8 C68 H68A 111.1 . . ?
C67 C68 H68A 111.1 . . ?
O8 C68 H68B 111.1 . . ?
C67 C68 H68B 111.1 . . ?
H68A C68 H68B 109.1 . . ?
C70 C69 C70 88.3(15) 3_755 . ?
C69 C70 C69 91.7(15) 3_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 La1 O1 C1 -61.4(5) . . . . ?
O3 La1 O1 C1 60.4(5) . . . . ?
O4 La1 O1 C1 163.7(4) 3_656 . . . ?
O6 La1 O1 C1 -148.3(5) . . . . ?
O5 La1 O1 C1 129.8(5) . . . . ?
N1 La1 O1 C1 7.7(5) . . . . ?
O1 La1 O2 C14 99.0(4) . . . . ?
O3 La1 O2 C14 -18.9(4) . . . . ?
O4 La1 O2 C14 -97.7(4) 3_656 . . . ?
O6 La1 O2 C14 -174.6(4) . . . . ?
O5 La1 O2 C14 -164.4(6) . . . . ?
N1 La1 O2 C14 29.7(4) . . . . ?
O1 La1 O3 C16 -94.3(3) . . . . ?
O2 La1 O3 C16 18.4(4) . . . . ?
O4 La1 O3 C16 109.5(4) 3_656 . . . ?
O6 La1 O3 C16 148.7(3) . . . . ?
O5 La1 O3 C16 -168.1(4) . . . . ?
N1 La1 O3 C16 -35.3(3) . . . . ?
O1 La1 O5 C56 10.5(5) . . . . ?
O2 La1 O5 C56 -88.0(8) . . . . ?
O3 La1 O5 C56 124.2(5) . . . . ?
O4 La1 O5 C56 -156.3(5) 3_656 . . . ?
O6 La1 O5 C56 -77.7(5) . . . . ?
N1 La1 O5 C56 76.7(5) . . . . ?
O1 La1 O5 C53 -139.2(5) . . . . ?
O2 La1 O5 C53 122.3(7) . . . . ?
O3 La1 O5 C53 -25.5(5) . . . . ?
O4 La1 O5 C53 54.0(5) 3_656 . . . ?
O6 La1 O5 C53 132.6(5) . . . . ?
N1 La1 O5 C53 -72.9(6) . . . . ?
O1 La1 O6 C60 -112.3(5) . . . . ?
O2 La1 O6 C60 146.8(5) . . . . ?
O3 La1 O6 C60 10.6(6) . . . . ?
O4 La1 O6 C60 49.7(5) 3_656 . . . ?
O5 La1 O6 C60 -31.2(5) . . . . ?
N1 La1 O6 C60 -162.4(4) . . . . ?
O1 La1 O6 C57 93.7(4) . . . . ?
O2 La1 O6 C57 -7.1(4) . . . . ?
O3 La1 O6 C57 -143.3(4) . . . . ?
O4 La1 O6 C57 -104.2(4) 3_656 . . . ?
O5 La1 O6 C57 174.9(4) . . . . ?
N1 La1 O6 C57 43.7(5) . . . . ?
O1 La1 N1 C15 155.2(3) . . . . ?
O2 La1 N1 C15 -98.1(3) . . . . ?
O3 La1 N1 C15 32.3(3) . . . . ?
O4 La1 N1 C15 -12.8(3) 3_656 . . . ?
O6 La1 N1 C15 -151.9(3) . . . . ?
O5 La1 N1 C15 84.9(3) . . . . ?
O1 La1 N1 C8 -81.3(3) . . . . ?
O2 La1 N1 C8 25.4(3) . . . . ?
O3 La1 N1 C8 155.8(3) . . . . ?
O4 La1 N1 C8 110.7(3) 3_656 . . . ?
O6 La1 N1 C8 -28.4(4) . . . . ?
O5 La1 N1 C8 -151.6(3) . . . . ?
O1 La1 N1 C7 38.2(2) . . . . ?
O2 La1 N1 C7 144.9(3) . . . . ?
O3 La1 N1 C7 -84.7(2) . . . . ?
O4 La1 N1 C7 -129.8(2) 3_656 . . . ?
O6 La1 N1 C7 91.1(3) . . . . ?
O5 La1 N1 C7 -32.1(3) . . . . ?
La1 O1 C1 C6 -27.8(7) . . . . ?
La1 O1 C1 C2 150.5(4) . . . . ?
O1 C1 C2 C3 -179.7(4) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
O1 C1 C2 C26 -1.3(7) . . . . ?
C6 C1 C2 C26 177.1(4) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C26 C2 C3 C4 -176.8(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C17 174.8(4) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C17 C4 C5 C6 -176.0(4) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
O1 C1 C6 C5 178.6(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
O1 C1 C6 C7 -3.0(6) . . . . ?
C2 C1 C6 C7 178.6(4) . . . . ?
C15 N1 C7 C6 167.2(4) . . . . ?
C8 N1 C7 C6 44.8(5) . . . . ?
La1 N1 C7 C6 -76.5(4) . . . . ?
C5 C6 C7 N1 -119.7(4) . . . . ?
C1 C6 C7 N1 61.8(6) . . . . ?
C15 N1 C8 C9 54.3(5) . . . . ?
C7 N1 C8 C9 175.3(4) . . . . ?
La1 N1 C8 C9 -67.4(4) . . . . ?
N1 C8 C9 C10 -120.7(4) . . . . ?
N1 C8 C9 C14 62.8(5) . . . . ?
C14 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C11 -175.6(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C9 C10 C11 C37 179.1(4) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C37 C11 C12 C13 180.0(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C11 C12 C13 C44 178.5(4) . . . . ?
La1 O2 C14 C9 -45.9(6) . . . . ?
La1 O2 C14 C13 135.0(4) . . . . ?
C10 C9 C14 O2 179.3(4) . . . . ?
C8 C9 C14 O2 -4.3(6) . . . . ?
C10 C9 C14 C13 -1.5(6) . . . . ?
C8 C9 C14 C13 174.9(4) . . . . ?
C12 C13 C14 O2 179.8(4) . . . . ?
C44 C13 C14 O2 2.2(7) . . . . ?
C12 C13 C14 C9 0.7(6) . . . . ?
C44 C13 C14 C9 -177.0(4) . . . . ?
C8 N1 C15 C16 -155.9(4) . . . . ?
C7 N1 C15 C16 82.9(4) . . . . ?
La1 N1 C15 C16 -31.8(4) . . . . ?
La1 O4 C16 O3 42.7(6) 3_656 . . . ?
La1 O4 C16 C15 -134.4(3) 3_656 . . . ?
La1 O3 C16 O4 -145.7(4) . . . . ?
La1 O3 C16 C15 31.3(5) . . . . ?
N1 C15 C16 O4 -178.3(4) . . . . ?
N1 C15 C16 O3 4.4(6) . . . . ?
C5 C4 C17 C19 -19.3(6) . . . . ?
C3 C4 C17 C19 165.5(4) . . . . ?
C5 C4 C17 C20 -139.7(5) . . . . ?
C3 C4 C17 C20 45.1(6) . . . . ?
C5 C4 C17 C18 98.9(5) . . . . ?
C3 C4 C17 C18 -76.3(6) . . . . ?
C19 C17 C20 C21 121.8(6) . . . . ?
C4 C17 C20 C21 -115.0(6) . . . . ?
C18 C17 C20 C21 4.1(7) . . . . ?
C19 C17 C20 C25 -58.4(7) . . . . ?
C4 C17 C20 C25 64.8(6) . . . . ?
C18 C17 C20 C25 -176.1(5) . . . . ?
C25 C20 C21 C22 1.4(9) . . . . ?
C17 C20 C21 C22 -178.8(5) . . . . ?
C20 C21 C22 C23 1.0(10) . . . . ?
C21 C22 C23 C24 -3.7(11) . . . . ?
C22 C23 C24 C25 4.1(12) . . . . ?
C23 C24 C25 C20 -1.8(12) . . . . ?
C21 C20 C25 C24 -0.9(10) . . . . ?
C17 C20 C25 C24 179.2(6) . . . . ?
C3 C2 C26 C27 115.3(5) . . . . ?
C1 C2 C26 C27 -63.1(6) . . . . ?
C3 C2 C26 C29 -120.2(5) . . . . ?
C1 C2 C26 C29 61.4(6) . . . . ?
C3 C2 C26 C28 -2.2(6) . . . . ?
C1 C2 C26 C28 179.5(4) . . . . ?
C27 C26 C29 C30 -14.9(7) . . . . ?
C2 C26 C29 C30 -137.0(5) . . . . ?
C28 C26 C29 C30 101.3(6) . . . . ?
C27 C26 C29 C34 171.5(5) . . . . ?
C2 C26 C29 C34 49.5(6) . . . . ?
C28 C26 C29 C34 -72.3(6) . . . . ?
C34 C29 C30 C31 0.5(8) . . . . ?
C26 C29 C30 C31 -173.2(5) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C30 C31 C32 C33 -1.2(10) . . . . ?
C31 C32 C33 C34 1.4(10) . . . . ?
C32 C33 C34 C29 -0.7(9) . . . . ?
C30 C29 C34 C33 -0.3(8) . . . . ?
C26 C29 C34 C33 173.6(5) . . . . ?
C10 C11 C37 C36 2.8(7) . . . . ?
C12 C11 C37 C36 -178.7(5) . . . . ?
C10 C11 C37 C38 -117.0(5) . . . . ?
C12 C11 C37 C38 61.5(6) . . . . ?
C10 C11 C37 C35 121.5(5) . . . . ?
C12 C11 C37 C35 -60.0(6) . . . . ?
C11 C37 C38 C43 23.2(7) . . . . ?
C36 C37 C38 C43 -99.3(6) . . . . ?
C35 C37 C38 C43 143.3(6) . . . . ?
C11 C37 C38 C39 -160.7(5) . . . . ?
C36 C37 C38 C39 76.8(6) . . . . ?
C35 C37 C38 C39 -40.5(7) . . . . ?
C43 C38 C39 C40 0.5(9) . . . . ?
C37 C38 C39 C40 -175.8(6) . . . . ?
C38 C39 C40 C41 -1.3(10) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C40 C41 C42 C43 0.0(10) . . . . ?
C39 C38 C43 C42 0.5(9) . . . . ?
C37 C38 C43 C42 176.8(5) . . . . ?
C41 C42 C43 C38 -0.8(10) . . . . ?
C12 C13 C44 C47 -109.0(5) . . . . ?
C14 C13 C44 C47 68.6(6) . . . . ?
C12 C13 C44 C46 7.9(6) . . . . ?
C14 C13 C44 C46 -174.5(4) . . . . ?
C12 C13 C44 C45 126.1(5) . . . . ?
C14 C13 C44 C45 -56.3(6) . . . . ?
C46 C44 C47 C48 77.8(6) . . . . ?
C13 C44 C47 C48 -161.9(5) . . . . ?
C45 C44 C47 C48 -38.3(7) . . . . ?
C46 C44 C47 C52 -95.2(6) . . . . ?
C13 C44 C47 C52 25.2(7) . . . . ?
C45 C44 C47 C52 148.8(5) . . . . ?
C52 C47 C48 C49 -0.2(9) . . . . ?
C44 C47 C48 C49 -173.5(6) . . . . ?
C47 C48 C49 C50 0.5(11) . . . . ?
C48 C49 C50 C51 -0.6(11) . . . . ?
C49 C50 C51 C52 0.4(11) . . . . ?
C50 C51 C52 C47 0.0(11) . . . . ?
C48 C47 C52 C51 0.0(9) . . . . ?
C44 C47 C52 C51 173.2(6) . . . . ?
C56 O5 C53 C54 -30.0(8) . . . . ?
La1 O5 C53 C54 123.9(6) . . . . ?
O5 C53 C54 C55 8.6(10) . . . . ?
C53 C54 C55 C56 15.9(11) . . . . ?
C53 O5 C56 C55 42.0(8) . . . . ?
La1 O5 C56 C55 -113.9(6) . . . . ?
C54 C55 C56 O5 -35.7(9) . . . . ?
C60 O6 C57 C58 -23.0(7) . . . . ?
La1 O6 C57 C58 134.6(4) . . . . ?
O6 C57 C58 C59 35.3(7) . . . . ?
C57 C58 C59 C60 -34.8(8) . . . . ?
C57 O6 C60 C59 1.1(8) . . . . ?
La1 O6 C60 C59 -155.6(5) . . . . ?
C58 C59 C60 O6 21.3(9) . . . . ?
C64 O7 C61 C62 34.7(11) . . . . ?
O7 C61 C62 C63 -33.3(12) . . . . ?
C61 C62 C63 C64 17.3(12) . . . . ?
C62 C63 C64 O7 6.4(12) . . . . ?
C61 O7 C64 C63 -24.4(11) . . . . ?
C68 O8 C65 C66 -15(3) . . . . ?
O8 C65 C66 C67 -7(2) . . . . ?
C65 C66 C67 C68 22.7(13) . . . . ?
C65 O8 C68 C67 30(3) . . . . ?
C66 C67 C68 O8 -31(2) . . . . ?
C70 C69 C70 C69 -0.001(2) 3_755 . . 3_755 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_hy110
_database_code_depnum_ccdc_archive 'CCDC 1471743'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C120 H138 N2 Nd2 O12, C3 H2 Cl2, C5, 2(C H2 Cl2)'
_chemical_formula_sum            'C130 H144 Cl6 N2 Nd2 O12'
_chemical_formula_weight         2427.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.1627(5)
_cell_length_b                   20.6272(5)
_cell_length_c                   21.0099(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.863(3)
_cell_angle_gamma                90.00
_cell_volume                     6134.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4771
_cell_measurement_theta_min      3.5470
_cell_measurement_theta_max      28.5090

_exptl_crystal_description       block
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26909
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10775
_reflns_number_gt                7402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0500P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10775
_refine_ls_number_parameters     727
_refine_ls_number_restraints     1536
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.997
_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
Nd1 Nd 0.48893(2) 0.460618(16) 0.124756(15) 0.02360(12) Uani 1 1 d . . .
O1 O 0.6434(3) 0.46740(19) 0.1506(2) 0.0273(10) Uani 1 1 d . . .
O2 O 0.4239(3) 0.4845(2) 0.21792(19) 0.0286(10) Uani 1 1 d . . .
O3 O 0.4327(3) 0.5315(2) 0.0407(2) 0.0314(11) Uani 1 1 d . . .
O4 O 0.4854(3) 0.6035(2) -0.02885(19) 0.0322(11) Uani 1 1 d . . .
O5 O 0.4950(4) 0.3458(2) 0.1643(2) 0.0399(12) Uani 1 1 d . B .
O6 O 0.3182(3) 0.4259(2) 0.0983(2) 0.0452(13) Uani 1 1 d . . .
N1 N 0.5224(4) 0.5851(2) 0.1426(2) 0.0213(11) Uani 1 1 d . . .
C7 C 0.6062(4) 0.5971(3) 0.1848(3) 0.0249(11) Uani 1 1 d U . .
H7A H 0.5975 0.5748 0.2248 0.030 Uiso 1 1 calc R . .
H7B H 0.6097 0.6432 0.1939 0.030 Uiso 1 1 calc R . .
C6 C 0.6989(4) 0.5757(3) 0.1581(3) 0.0252(12) Uani 1 1 d U . .
C1 C 0.7136(5) 0.5099(3) 0.1444(3) 0.0251(11) Uani 1 1 d U . .
C2 C 0.8055(5) 0.4902(3) 0.1251(3) 0.0277(12) Uani 1 1 d U . .
C3 C 0.8740(5) 0.5383(3) 0.1199(3) 0.0300(12) Uani 1 1 d U . .
H3A H 0.9335 0.5259 0.1070 0.036 Uiso 1 1 calc R . .
C4 C 0.8592(5) 0.6036(3) 0.1326(3) 0.0309(12) Uani 1 1 d U . .
C5 C 0.7711(4) 0.6212(3) 0.1519(3) 0.0287(12) Uani 1 1 d U . .
H5A H 0.7591 0.6645 0.1610 0.034 Uiso 1 1 calc R . .
C8 C 0.4365(4) 0.6121(3) 0.1719(3) 0.0235(12) Uani 1 1 d U . .
H8A H 0.3811 0.5953 0.1490 0.028 Uiso 1 1 calc R . .
H8B H 0.4366 0.6588 0.1667 0.028 Uiso 1 1 calc R . .
C9 C 0.4285(4) 0.5966(3) 0.2417(3) 0.0250(12) Uani 1 1 d U . .
C14 C 0.4202(4) 0.5311(3) 0.2612(3) 0.0249(11) Uani 1 1 d U . .
C13 C 0.4113(5) 0.5174(3) 0.3269(3) 0.0273(12) Uani 1 1 d U . .
C12 C 0.4095(4) 0.5691(3) 0.3693(3) 0.0282(11) Uani 1 1 d U . .
H12A H 0.4032 0.5602 0.4123 0.034 Uiso 1 1 calc R . .
C11 C 0.4168(4) 0.6339(3) 0.3506(3) 0.0252(12) Uani 1 1 d U . .
C10 C 0.4261(4) 0.6461(3) 0.2861(3) 0.0255(12) Uani 1 1 d U . .
H10A H 0.4310 0.6888 0.2723 0.031 Uiso 1 1 calc R . .
C15 C 0.5346(5) 0.6157(3) 0.0797(3) 0.0246(12) Uani 1 1 d U . .
H15A H 0.6012 0.6156 0.0700 0.029 Uiso 1 1 calc R . .
H15B H 0.5139 0.6605 0.0814 0.029 Uiso 1 1 calc R . .
C16 C 0.4793(5) 0.5809(3) 0.0267(3) 0.0272(14) Uani 1 1 d U . .
C17 C 0.8274(5) 0.4191(3) 0.1140(3) 0.0315(13) Uani 1 1 d U . .
C18 C 0.9274(5) 0.4103(4) 0.0882(4) 0.0443(18) Uani 1 1 d U . .
H18A H 0.9316 0.4326 0.0483 0.066 Uiso 1 1 calc R . .
H18B H 0.9398 0.3650 0.0821 0.066 Uiso 1 1 calc R . .
H18C H 0.9732 0.4279 0.1182 0.066 Uiso 1 1 calc R . .
C19 C 0.7574(5) 0.3892(3) 0.0637(3) 0.0420(17) Uani 1 1 d U . .
H19A H 0.7581 0.4144 0.0253 0.063 Uiso 1 1 calc R . .
H19B H 0.6949 0.3892 0.0801 0.063 Uiso 1 1 calc R . .
H19C H 0.7761 0.3455 0.0548 0.063 Uiso 1 1 calc R . .
C20 C 0.8302(5) 0.3815(3) 0.1771(3) 0.0367(13) Uani 1 1 d U . .
C21 C 0.8441(6) 0.4115(4) 0.2350(4) 0.0474(14) Uani 1 1 d U . .
H21A H 0.8471 0.4565 0.2369 0.057 Uiso 1 1 calc R . .
C22 C 0.8537(7) 0.3753(4) 0.2914(4) 0.0614(18) Uani 1 1 d U . .
H22A H 0.8624 0.3964 0.3302 0.074 Uiso 1 1 calc R . .
C23 C 0.8504(6) 0.3095(4) 0.2896(4) 0.0590(18) Uani 1 1 d U . .
H23A H 0.8584 0.2857 0.3270 0.071 Uiso 1 1 calc R . .
C24 C 0.8353(6) 0.2786(4) 0.2334(4) 0.0546(17) Uani 1 1 d U . .
H24A H 0.8309 0.2336 0.2324 0.066 Uiso 1 1 calc R . .
C25 C 0.8264(6) 0.3137(4) 0.1772(4) 0.0483(15) Uani 1 1 d U . .
H25A H 0.8177 0.2918 0.1388 0.058 Uiso 1 1 calc R . .
C26 C 0.9401(5) 0.6521(3) 0.1270(3) 0.0339(14) Uani 1 1 d U . .
C27 C 0.9688(6) 0.6523(4) 0.0571(4) 0.055(2) Uani 1 1 d U . .
H27A H 0.9880 0.6094 0.0452 0.083 Uiso 1 1 calc R . .
H27B H 1.0204 0.6818 0.0521 0.083 Uiso 1 1 calc R . .
H27C H 0.9161 0.6657 0.0304 0.083 Uiso 1 1 calc R . .
C28 C 0.9109(5) 0.7213(3) 0.1435(4) 0.0474(18) Uani 1 1 d U . .
H28A H 0.8927 0.7229 0.1871 0.071 Uiso 1 1 calc R . .
H28B H 0.8585 0.7342 0.1162 0.071 Uiso 1 1 calc R . .
H28C H 0.9631 0.7501 0.1376 0.071 Uiso 1 1 calc R . .
C29 C 1.0233(5) 0.6350(3) 0.1723(3) 0.0369(13) Uani 1 1 d U . .
C30 C 1.1137(5) 0.6557(4) 0.1604(4) 0.0463(15) Uani 1 1 d U . .
H30A H 1.1246 0.6784 0.1231 0.056 Uiso 1 1 calc R . .
C31 C 1.1875(6) 0.6437(4) 0.2024(4) 0.0513(17) Uani 1 1 d U . .
H31A H 1.2476 0.6585 0.1931 0.062 Uiso 1 1 calc R . .
C32 C 1.1745(6) 0.6106(4) 0.2574(4) 0.0513(17) Uani 1 1 d U . .
H32A H 1.2253 0.6028 0.2855 0.062 Uiso 1 1 calc R . .
C33 C 1.0857(6) 0.5887(4) 0.2712(4) 0.0509(17) Uani 1 1 d U . .
H33A H 1.0759 0.5656 0.3084 0.061 Uiso 1 1 calc R . .
C34 C 1.0114(5) 0.6016(4) 0.2290(4) 0.0422(14) Uani 1 1 d U . .
H34A H 0.9513 0.5876 0.2389 0.051 Uiso 1 1 calc R . .
C44 C 0.4048(5) 0.4477(3) 0.3500(3) 0.0318(13) Uani 1 1 d U . .
C45 C 0.4973(5) 0.4124(3) 0.3352(3) 0.0398(16) Uani 1 1 d U . .
H45A H 0.5067 0.4136 0.2901 0.060 Uiso 1 1 calc R . .
H45B H 0.4937 0.3682 0.3490 0.060 Uiso 1 1 calc R . .
H45C H 0.5493 0.4335 0.3571 0.060 Uiso 1 1 calc R . .
C46 C 0.3960(5) 0.4427(3) 0.4231(3) 0.0380(16) Uani 1 1 d U . .
H46A H 0.3387 0.4635 0.4354 0.057 Uiso 1 1 calc R . .
H46B H 0.4491 0.4636 0.4439 0.057 Uiso 1 1 calc R . .
H46C H 0.3945 0.3979 0.4354 0.057 Uiso 1 1 calc R . .
C47 C 0.3173(5) 0.4131(3) 0.3211(3) 0.0346(12) Uani 1 1 d U . .
C48 C 0.2304(5) 0.4448(4) 0.3194(3) 0.0409(13) Uani 1 1 d U . .
H48A H 0.2280 0.4879 0.3322 0.049 Uiso 1 1 calc R . .
C49 C 0.1475(6) 0.4146(4) 0.2993(4) 0.0507(15) Uani 1 1 d U . .
H49A H 0.0907 0.4372 0.2991 0.061 Uiso 1 1 calc R . .
C50 C 0.1495(6) 0.3508(4) 0.2797(4) 0.0503(16) Uani 1 1 d U . .
H50A H 0.0943 0.3298 0.2661 0.060 Uiso 1 1 calc R . .
C51 C 0.2344(6) 0.3190(4) 0.2807(4) 0.0511(16) Uani 1 1 d U . .
H51A H 0.2363 0.2760 0.2676 0.061 Uiso 1 1 calc R . .
C52 C 0.3175(6) 0.3491(4) 0.3008(3) 0.0430(14) Uani 1 1 d U . .
H52A H 0.3741 0.3262 0.3007 0.052 Uiso 1 1 calc R . .
C35 C 0.4202(5) 0.6871(3) 0.4020(3) 0.0341(14) Uani 1 1 d U . .
C36 C 0.4024(6) 0.7547(3) 0.3738(3) 0.0408(17) Uani 1 1 d U . .
H36A H 0.3411 0.7558 0.3529 0.061 Uiso 1 1 calc R . .
H36B H 0.4498 0.7643 0.3436 0.061 Uiso 1 1 calc R . .
H36C H 0.4051 0.7864 0.4073 0.061 Uiso 1 1 calc R . .
C37 C 0.5193(5) 0.6867(3) 0.4350(3) 0.0378(16) Uani 1 1 d U . .
H37A H 0.5318 0.6446 0.4528 0.057 Uiso 1 1 calc R . .
H37B H 0.5217 0.7186 0.4683 0.057 Uiso 1 1 calc R . .
H37C H 0.5659 0.6967 0.4043 0.057 Uiso 1 1 calc R . .
C38 C 0.3423(5) 0.6732(3) 0.4495(3) 0.0360(13) Uani 1 1 d U . .
C39 C 0.3603(5) 0.6605(4) 0.5131(3) 0.0403(14) Uani 1 1 d U . .
H39A H 0.4224 0.6598 0.5289 0.048 Uiso 1 1 calc R . .
C40 C 0.2872(6) 0.6486(4) 0.5541(4) 0.0490(16) Uani 1 1 d U . .
H40A H 0.3011 0.6411 0.5970 0.059 Uiso 1 1 calc R . .
C41 C 0.1964(6) 0.6477(4) 0.5324(4) 0.0568(18) Uani 1 1 d U . .
H41A H 0.1478 0.6403 0.5602 0.068 Uiso 1 1 calc R . .
C42 C 0.1769(6) 0.6579(5) 0.4687(4) 0.0632(18) Uani 1 1 d U . .
H42A H 0.1149 0.6558 0.4528 0.076 Uiso 1 1 calc R . .
C43 C 0.2494(6) 0.6715(4) 0.4281(4) 0.0484(15) Uani 1 1 d U . .
H43A H 0.2351 0.6796 0.3854 0.058 Uiso 1 1 calc R . .
C53 C 0.4380(7) 0.2928(4) 0.1379(4) 0.0593(18) Uani 1 1 d U . .
H53A H 0.3731 0.2912 0.1296 0.071 Uiso 1 1 calc R A 1
C54 C 0.4840(13) 0.2317(8) 0.1605(10) 0.057(3) Uani 0.50 1 d PU B 2
H54A H 0.4738 0.1965 0.1305 0.069 Uiso 0.50 1 calc PR B 2
H54B H 0.4624 0.2188 0.2020 0.069 Uiso 0.50 1 calc PR B 2
C54' C 0.5122(14) 0.2404(9) 0.1272(10) 0.062(3) Uani 0.50 1 d PU B 1
H54C H 0.4877 0.1983 0.1390 0.074 Uiso 0.50 1 calc PR B 1
H54D H 0.5277 0.2390 0.0826 0.074 Uiso 0.50 1 calc PR B 1
C55 C 0.5915(7) 0.2546(4) 0.1638(4) 0.0613(18) Uani 1 1 d U . .
H55A H 0.6462 0.2564 0.1372 0.074 Uiso 1 1 calc R B 1
H55B H 0.6022 0.2212 0.1957 0.074 Uiso 1 1 calc R B 1
C56 C 0.5776(6) 0.3185(4) 0.1953(4) 0.0517(17) Uani 1 1 d U B .
H56A H 0.5681 0.3129 0.2405 0.062 Uiso 1 1 calc R . .
H56B H 0.6320 0.3463 0.1899 0.062 Uiso 1 1 calc R . .
C57 C 0.2619(6) 0.4364(5) 0.0410(4) 0.061(2) Uani 1 1 d U . .
H57A H 0.2424 0.3954 0.0220 0.073 Uiso 1 1 calc R . .
H57B H 0.2969 0.4608 0.0101 0.073 Uiso 1 1 calc R . .
C58 C 0.1782(7) 0.4740(6) 0.0623(4) 0.080(2) Uani 1 1 d U . .
H58A H 0.1199 0.4552 0.0453 0.096 Uiso 1 1 calc R . .
H58B H 0.1818 0.5188 0.0484 0.096 Uiso 1 1 calc R . .
C59 C 0.1831(7) 0.4697(5) 0.1336(5) 0.081(2) Uani 1 1 d U . .
H59A H 0.2041 0.5105 0.1523 0.097 Uiso 1 1 calc R . .
H59B H 0.1219 0.4587 0.1500 0.097 Uiso 1 1 calc R . .
C60 C 0.2504(6) 0.4192(5) 0.1468(4) 0.0608(15) Uani 1 1 d U . .
H60A H 0.2800 0.4247 0.1887 0.073 Uiso 1 1 calc R . .
H60B H 0.2204 0.3770 0.1445 0.073 Uiso 1 1 calc R . .
C61 C -0.3201(12) 0.5554(9) 0.3506(7) 0.058(3) Uani 0.50 1 d PU . .
H61A H -0.3822 0.5747 0.3450 0.069 Uiso 0.50 1 calc PR . .
H61B H -0.3161 0.5202 0.3202 0.069 Uiso 0.50 1 calc PR . .
C62 C 0.8249(8) 0.6741(6) 0.5472(6) 0.096(4) Uani 1 1 d . . .
H62A H 0.8073 0.6522 0.5859 0.115 Uiso 1 1 calc R C 1
H62B H 0.8061 0.6484 0.5103 0.115 Uiso 1 1 calc R C 1
C63 C 0.0509(8) 0.4871(5) 0.4425(4) 0.078(2) Uani 1 1 d U . .
C64 C -0.0248(9) 0.5144(7) 0.4273(5) 0.093(3) Uani 1 1 d U . .
Cl1 Cl 0.9420(3) 0.6954(2) 0.5479(2) 0.1550(18) Uani 1 1 d . D .
Cl2 Cl 0.7827(15) 0.7554(8) 0.5426(11) 0.143(9) Uani 0.30 1 d P D 1
Cl2' Cl 0.7418(6) 0.7247(4) 0.5225(5) 0.149(4) Uani 0.70 1 d P D 1
Cl3 Cl -0.3115(4) 0.5244(3) 0.4226(2) 0.0736(15) Uani 0.50 1 d P . .
Cl4 Cl -0.2400(4) 0.6107(3) 0.3330(3) 0.0929(19) Uani 0.50 1 d P . .
C65 C -0.1436(17) 0.5583(12) 0.3637(10) 0.093(3) Uani 0.50 1 d PU . .
C66 C -0.2218(18) 0.5655(13) 0.4351(10) 0.098(3) Uani 0.50 1 d PU . .
C67 C 0.0000 0.5000 0.5000 0.114(3) Uani 1 2 d SU . .


_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
Nd1 O1 2.241(4) . ?
Nd1 O2 2.245(4) . ?
Nd1 O3 2.409(4) . ?
Nd1 O4 2.447(4) 3_665 ?
Nd1 O5 2.511(4) . ?
Nd1 O6 2.565(5) . ?
Nd1 N1 2.635(5) . ?
O1 C1 1.336(7) . ?
O2 C14 1.325(7) . ?
O3 C16 1.254(7) . ?
O4 C16 1.263(7) . ?
O4 Nd1 2.448(4) 3_665 ?
O5 C56 1.435(9) . ?
O5 C53 1.459(9) . ?
O6 C60 1.429(9) . ?
O6 C57 1.438(9) . ?
N1 C7 1.480(8) . ?
N1 C15 1.481(7) . ?
N1 C8 1.489(7) . ?
C7 C6 1.510(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.397(8) . ?
C6 C1 1.404(8) . ?
C1 C2 1.434(9) . ?
C2 C3 1.395(9) . ?
C2 C17 1.520(9) . ?
C3 C4 1.390(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(9) . ?
C4 C26 1.528(9) . ?
C5 H5A 0.9300 . ?
C8 C9 1.509(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.384(8) . ?
C9 C14 1.417(8) . ?
C14 C13 1.418(8) . ?
C13 C12 1.390(9) . ?
C13 C44 1.522(9) . ?
C12 C11 1.396(9) . ?
C12 H12A 0.9300 . ?
C11 C10 1.389(8) . ?
C11 C35 1.541(9) . ?
C10 H10A 0.9300 . ?
C15 C16 1.520(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C20 1.536(9) . ?
C17 C18 1.543(9) . ?
C17 C19 1.552(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.375(10) . ?
C20 C25 1.398(10) . ?
C21 C22 1.403(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.358(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.353(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(10) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C28 1.530(10) . ?
C26 C29 1.532(10) . ?
C26 C27 1.536(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.381(10) . ?
C29 C34 1.390(10) . ?
C30 C31 1.368(11) . ?
C30 H30A 0.9300 . ?
C31 C32 1.361(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.379(10) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C44 C47 1.538(10) . ?
C44 C45 1.539(9) . ?
C44 C46 1.550(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.386(10) . ?
C47 C48 1.394(10) . ?
C48 C49 1.382(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.380(11) . ?
C49 H49A 0.9300 . ?
C50 C51 1.370(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.384(10) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C35 C36 1.532(9) . ?
C35 C38 1.539(9) . ?
C35 C37 1.544(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.376(10) . ?
C38 C39 1.377(9) . ?
C39 C40 1.389(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.350(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.375(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.384(10) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C53 C54 1.489(19) . ?
C53 C54' 1.53(2) . ?
C53 H53A 0.9300 . ?
C54 C55 1.59(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54' C55 1.37(2) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55 C56 1.491(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.498(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.499(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.434(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 Cl3 1.642(14) . ?
C61 Cl4 1.659(15) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 Cl1 1.715(11) . ?
C62 Cl2 1.782(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.244(15) . ?
C63 C67 1.452(9) . ?
C64 C67 1.584(10) . ?
Cl2 Cl2' 0.95(2) . ?
Cl3 C66 1.54(2) . ?
Cl4 C65 1.84(3) . ?
C65 C66 1.90(3) . ?
C67 C63 1.452(9) 3_566 ?
C67 C64 1.584(10) 3_566 ?

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
O1 Nd1 O2 101.56(15) . . ?
O1 Nd1 O3 115.89(15) . . ?
O2 Nd1 O3 111.74(15) . . ?
O1 Nd1 O4 93.63(15) . 3_665 ?
O2 Nd1 O4 155.87(15) . 3_665 ?
O3 Nd1 O4 77.23(14) . 3_665 ?
O1 Nd1 O5 87.47(16) . . ?
O2 Nd1 O5 85.95(15) . . ?
O3 Nd1 O5 145.34(15) . . ?
O4 Nd1 O5 76.01(14) 3_665 . ?
O1 Nd1 O6 167.35(16) . . ?
O2 Nd1 O6 80.77(16) . . ?
O3 Nd1 O6 73.93(15) . . ?
O4 Nd1 O6 80.49(16) 3_665 . ?
O5 Nd1 O6 80.26(16) . . ?
O1 Nd1 N1 74.65(15) . . ?
O2 Nd1 N1 74.87(14) . . ?
O3 Nd1 N1 64.30(14) . . ?
O4 Nd1 N1 127.79(14) 3_665 . ?
O5 Nd1 N1 150.22(16) . . ?
O6 Nd1 N1 117.79(16) . . ?
C1 O1 Nd1 137.9(4) . . ?
C14 O2 Nd1 141.7(4) . . ?
C16 O3 Nd1 120.1(4) . . ?
C16 O4 Nd1 125.3(4) . 3_665 ?
C56 O5 C53 108.2(6) . . ?
C56 O5 Nd1 122.6(4) . . ?
C53 O5 Nd1 124.6(4) . . ?
C60 O6 C57 104.1(6) . . ?
C60 O6 Nd1 121.5(5) . . ?
C57 O6 Nd1 129.2(4) . . ?
C7 N1 C15 110.4(4) . . ?
C7 N1 C8 109.8(4) . . ?
C15 N1 C8 109.3(5) . . ?
C7 N1 Nd1 112.7(3) . . ?
C15 N1 Nd1 108.4(3) . . ?
C8 N1 Nd1 106.1(3) . . ?
N1 C7 C6 114.7(5) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 C7 119.1(6) . . ?
C1 C6 C7 119.7(5) . . ?
O1 C1 C6 119.9(6) . . ?
O1 C1 C2 121.7(5) . . ?
C6 C1 C2 118.3(6) . . ?
C3 C2 C1 117.4(6) . . ?
C3 C2 C17 121.9(6) . . ?
C1 C2 C17 120.6(6) . . ?
C4 C3 C2 124.4(6) . . ?
C4 C3 H3A 117.8 . . ?
C2 C3 H3A 117.8 . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C26 122.8(6) . . ?
C3 C4 C26 120.0(6) . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
N1 C8 C9 114.2(5) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 120.3(5) . . ?
C10 C9 C8 120.2(5) . . ?
C14 C9 C8 119.5(5) . . ?
O2 C14 C9 119.1(5) . . ?
O2 C14 C13 122.1(5) . . ?
C9 C14 C13 118.8(6) . . ?
C12 C13 C14 118.4(6) . . ?
C12 C13 C44 121.2(6) . . ?
C14 C13 C44 120.4(5) . . ?
C13 C12 C11 123.3(6) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C10 C11 C12 117.3(6) . . ?
C10 C11 C35 123.6(6) . . ?
C12 C11 C35 119.0(5) . . ?
C9 C10 C11 121.9(6) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
N1 C15 C16 112.2(5) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O3 C16 O4 124.7(6) . . ?
O3 C16 C15 118.4(5) . . ?
O4 C16 C15 116.9(5) . . ?
C2 C17 C20 110.8(5) . . ?
C2 C17 C18 111.2(5) . . ?
C20 C17 C18 104.2(6) . . ?
C2 C17 C19 111.0(6) . . ?
C20 C17 C19 112.6(5) . . ?
C18 C17 C19 106.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.0(7) . . ?
C21 C20 C17 122.4(6) . . ?
C25 C20 C17 120.5(6) . . ?
C20 C21 C22 120.9(7) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 121.4(8) . . ?
C24 C25 H25A 119.3 . . ?
C20 C25 H25A 119.3 . . ?
C4 C26 C28 112.6(6) . . ?
C4 C26 C29 111.4(6) . . ?
C28 C26 C29 106.3(6) . . ?
C4 C26 C27 107.4(6) . . ?
C28 C26 C27 107.3(6) . . ?
C29 C26 C27 111.9(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 116.5(7) . . ?
C30 C29 C26 121.0(7) . . ?
C34 C29 C26 122.3(6) . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C34 119.0(8) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C33 C34 C29 122.4(7) . . ?
C33 C34 H34A 118.8 . . ?
C29 C34 H34A 118.8 . . ?
C13 C44 C47 111.7(6) . . ?
C13 C44 C45 108.8(5) . . ?
C47 C44 C45 112.4(6) . . ?
C13 C44 C46 112.8(5) . . ?
C47 C44 C46 105.7(5) . . ?
C45 C44 C46 105.4(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 116.7(7) . . ?
C52 C47 C44 123.6(7) . . ?
C48 C47 C44 119.5(6) . . ?
C49 C48 C47 122.5(7) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C50 C49 C48 119.7(8) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C51 C50 C49 118.5(8) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C50 C51 C52 121.8(8) . . ?
C50 C51 H51A 119.1 . . ?
C52 C51 H51A 119.1 . . ?
C51 C52 C47 120.7(8) . . ?
C51 C52 H52A 119.6 . . ?
C47 C52 H52A 119.6 . . ?
C36 C35 C38 108.0(6) . . ?
C36 C35 C11 112.1(5) . . ?
C38 C35 C11 108.3(5) . . ?
C36 C35 C37 108.3(6) . . ?
C38 C35 C37 111.6(6) . . ?
C11 C35 C37 108.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 117.2(7) . . ?
C43 C38 C35 119.4(6) . . ?
C39 C38 C35 123.4(7) . . ?
C38 C39 C40 121.1(7) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 121.0(7) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C42 119.0(8) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C41 C42 C43 120.0(8) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C38 C43 C42 121.7(7) . . ?
C38 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
O5 C53 C54 106.3(9) . . ?
O5 C53 C54' 102.2(9) . . ?
C54 C53 C54' 32.2(9) . . ?
O5 C53 H53A 128.9 . . ?
C54 C53 H53A 116.7 . . ?
C54' C53 H53A 128.9 . . ?
C53 C54 C55 99.8(11) . . ?
C53 C54 H54A 111.8 . . ?
C55 C54 H54A 111.8 . . ?
C53 C54 H54B 111.8 . . ?
C55 C54 H54B 111.8 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54' C53 108.7(13) . . ?
C55 C54' H54C 109.9 . . ?
C53 C54' H54C 109.9 . . ?
C55 C54' H54D 109.9 . . ?
C53 C54' H54D 109.9 . . ?
H54C C54' H54D 108.3 . . ?
C54' C55 C56 108.7(10) . . ?
C54' C55 C54 31.7(10) . . ?
C56 C55 C54 98.2(9) . . ?
C54' C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
C54 C55 H55A 140.1 . . ?
C54' C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C54 C55 H55B 86.9 . . ?
H55A C55 H55B 108.3 . . ?
O5 C56 C55 105.2(7) . . ?
O5 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O5 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O6 C57 C58 104.4(7) . . ?
O6 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
O6 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C57 C58 C59 104.9(8) . . ?
C57 C58 H58A 110.8 . . ?
C59 C58 H58A 110.8 . . ?
C57 C58 H58B 110.8 . . ?
C59 C58 H58B 110.8 . . ?
H58A C58 H58B 108.8 . . ?
C60 C59 C58 104.1(8) . . ?
C60 C59 H59A 110.9 . . ?
C58 C59 H59A 110.9 . . ?
C60 C59 H59B 110.9 . . ?
C58 C59 H59B 110.9 . . ?
H59A C59 H59B 108.9 . . ?
O6 C60 C59 104.5(7) . . ?
O6 C60 H60A 110.9 . . ?
C59 C60 H60A 110.9 . . ?
O6 C60 H60B 110.9 . . ?
C59 C60 H60B 110.9 . . ?
H60A C60 H60B 108.9 . . ?
Cl3 C61 Cl4 116.3(9) . . ?
Cl3 C61 H61A 108.2 . . ?
Cl4 C61 H61A 108.2 . . ?
Cl3 C61 H61B 108.2 . . ?
Cl4 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
Cl1 C62 Cl2 94.7(9) . . ?
Cl1 C62 H62A 112.8 . . ?
Cl2 C62 H62A 112.8 . . ?
Cl1 C62 H62B 112.8 . . ?
Cl2 C62 H62B 112.8 . . ?
H62A C62 H62B 110.2 . . ?
C64 C63 C67 71.5(7) . . ?
C63 C64 C67 60.4(7) . . ?
Cl2' Cl2 C62 66.1(12) . . ?
C66 Cl3 C61 88.8(10) . . ?
C61 Cl4 C65 91.2(10) . . ?
Cl4 C65 C66 77.6(12) . . ?
Cl3 C66 C65 108.7(15) . . ?
C63 C67 C63 179.998(3) . 3_566 ?
C63 C67 C64 131.9(5) . 3_566 ?
C63 C67 C64 48.1(5) 3_566 3_566 ?
C63 C67 C64 48.1(5) . . ?
C63 C67 C64 131.9(5) 3_566 . ?
C64 C67 C64 179.999(3) 3_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Nd1 O1 C1 -100.4(5) . . . . ?
O3 Nd1 O1 C1 20.9(6) . . . . ?
O4 Nd1 O1 C1 98.4(5) 3_665 . . . ?
O5 Nd1 O1 C1 174.2(5) . . . . ?
O6 Nd1 O1 C1 160.1(6) . . . . ?
N1 Nd1 O1 C1 -29.8(5) . . . . ?
O1 Nd1 O2 C14 59.4(7) . . . . ?
O3 Nd1 O2 C14 -64.7(7) . . . . ?
O4 Nd1 O2 C14 -172.6(6) 3_665 . . . ?
O5 Nd1 O2 C14 146.0(7) . . . . ?
O6 Nd1 O2 C14 -133.2(7) . . . . ?
N1 Nd1 O2 C14 -11.0(6) . . . . ?
O1 Nd1 O3 C16 -20.4(5) . . . . ?
O2 Nd1 O3 C16 95.3(4) . . . . ?
O4 Nd1 O3 C16 -108.2(5) 3_665 . . . ?
O5 Nd1 O3 C16 -148.4(4) . . . . ?
O6 Nd1 O3 C16 168.2(5) . . . . ?
N1 Nd1 O3 C16 35.5(4) . . . . ?
O1 Nd1 O5 C56 6.3(5) . . . . ?
O2 Nd1 O5 C56 -95.5(5) . . . . ?
O3 Nd1 O5 C56 141.1(5) . . . . ?
O4 Nd1 O5 C56 100.7(5) 3_665 . . . ?
O6 Nd1 O5 C56 -176.8(5) . . . . ?
N1 Nd1 O5 C56 -46.0(6) . . . . ?
O1 Nd1 O5 C53 -146.8(6) . . . . ?
O2 Nd1 O5 C53 111.4(6) . . . . ?
O3 Nd1 O5 C53 -12.0(7) . . . . ?
O4 Nd1 O5 C53 -52.5(6) 3_665 . . . ?
O6 Nd1 O5 C53 30.1(5) . . . . ?
N1 Nd1 O5 C53 160.8(5) . . . . ?
O1 Nd1 O6 C60 88.9(9) . . . . ?
O2 Nd1 O6 C60 -12.8(6) . . . . ?
O3 Nd1 O6 C60 -128.7(6) . . . . ?
O4 Nd1 O6 C60 151.9(6) 3_665 . . . ?
O5 Nd1 O6 C60 74.6(6) . . . . ?
N1 Nd1 O6 C60 -80.2(6) . . . . ?
O1 Nd1 O6 C57 -120.5(8) . . . . ?
O2 Nd1 O6 C57 137.8(7) . . . . ?
O3 Nd1 O6 C57 21.9(6) . . . . ?
O4 Nd1 O6 C57 -57.5(6) 3_665 . . . ?
O5 Nd1 O6 C57 -134.7(7) . . . . ?
N1 Nd1 O6 C57 70.4(7) . . . . ?
O1 Nd1 N1 C7 -24.3(3) . . . . ?
O2 Nd1 N1 C7 82.6(4) . . . . ?
O3 Nd1 N1 C7 -153.7(4) . . . . ?
O4 Nd1 N1 C7 -106.8(4) 3_665 . . . ?
O5 Nd1 N1 C7 30.9(5) . . . . ?
O6 Nd1 N1 C7 153.3(3) . . . . ?
O1 Nd1 N1 C15 98.2(4) . . . . ?
O2 Nd1 N1 C15 -154.9(4) . . . . ?
O3 Nd1 N1 C15 -31.2(3) . . . . ?
O4 Nd1 N1 C15 15.7(4) 3_665 . . . ?
O5 Nd1 N1 C15 153.3(4) . . . . ?
O6 Nd1 N1 C15 -84.2(4) . . . . ?
O1 Nd1 N1 C8 -144.5(4) . . . . ?
O2 Nd1 N1 C8 -37.7(3) . . . . ?
O3 Nd1 N1 C8 86.1(4) . . . . ?
O4 Nd1 N1 C8 133.0(3) 3_665 . . . ?
O5 Nd1 N1 C8 -89.4(5) . . . . ?
O6 Nd1 N1 C8 33.0(4) . . . . ?
C15 N1 C7 C6 -55.6(6) . . . . ?
C8 N1 C7 C6 -176.2(5) . . . . ?
Nd1 N1 C7 C6 65.7(5) . . . . ?
N1 C7 C6 C5 122.7(6) . . . . ?
N1 C7 C6 C1 -62.0(7) . . . . ?
Nd1 O1 C1 C6 45.0(8) . . . . ?
Nd1 O1 C1 C2 -136.1(5) . . . . ?
C5 C6 C1 O1 -179.8(6) . . . . ?
C7 C6 C1 O1 5.0(9) . . . . ?
C5 C6 C1 C2 1.3(9) . . . . ?
C7 C6 C1 C2 -174.0(6) . . . . ?
O1 C1 C2 C3 179.8(6) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
O1 C1 C2 C17 -3.0(9) . . . . ?
C6 C1 C2 C17 175.9(6) . . . . ?
C1 C2 C3 C4 0.5(10) . . . . ?
C17 C2 C3 C4 -176.6(6) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C2 C3 C4 C26 178.4(6) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C26 C4 C5 C6 -178.4(6) . . . . ?
C1 C6 C5 C4 -0.4(10) . . . . ?
C7 C6 C5 C4 174.9(6) . . . . ?
C7 N1 C8 C9 -45.4(7) . . . . ?
C15 N1 C8 C9 -166.6(5) . . . . ?
Nd1 N1 C8 C9 76.7(5) . . . . ?
N1 C8 C9 C10 119.3(6) . . . . ?
N1 C8 C9 C14 -62.8(8) . . . . ?
Nd1 O2 C14 C9 31.1(10) . . . . ?
Nd1 O2 C14 C13 -146.9(5) . . . . ?
C10 C9 C14 O2 -179.2(6) . . . . ?
C8 C9 C14 O2 3.0(9) . . . . ?
C10 C9 C14 C13 -1.1(9) . . . . ?
C8 C9 C14 C13 -179.0(6) . . . . ?
O2 C14 C13 C12 179.0(6) . . . . ?
C9 C14 C13 C12 1.0(9) . . . . ?
O2 C14 C13 C44 -0.4(10) . . . . ?
C9 C14 C13 C44 -178.4(6) . . . . ?
C14 C13 C12 C11 -0.4(10) . . . . ?
C44 C13 C12 C11 178.9(6) . . . . ?
C13 C12 C11 C10 0.0(10) . . . . ?
C13 C12 C11 C35 -176.3(6) . . . . ?
C14 C9 C10 C11 0.7(10) . . . . ?
C8 C9 C10 C11 178.6(6) . . . . ?
C12 C11 C10 C9 -0.1(9) . . . . ?
C35 C11 C10 C9 175.9(6) . . . . ?
C7 N1 C15 C16 152.7(5) . . . . ?
C8 N1 C15 C16 -86.4(6) . . . . ?
Nd1 N1 C15 C16 28.8(6) . . . . ?
Nd1 O3 C16 O4 145.4(5) . . . . ?
Nd1 O3 C16 C15 -33.0(7) . . . . ?
Nd1 O4 C16 O3 -44.0(9) 3_665 . . . ?
Nd1 O4 C16 C15 134.4(5) 3_665 . . . ?
N1 C15 C16 O3 -1.3(8) . . . . ?
N1 C15 C16 O4 -179.9(5) . . . . ?
C3 C2 C17 C20 107.7(7) . . . . ?
C1 C2 C17 C20 -69.3(8) . . . . ?
C3 C2 C17 C18 -7.7(9) . . . . ?
C1 C2 C17 C18 175.3(6) . . . . ?
C3 C2 C17 C19 -126.4(7) . . . . ?
C1 C2 C17 C19 56.5(8) . . . . ?
C2 C17 C20 C21 -20.9(9) . . . . ?
C18 C17 C20 C21 98.8(8) . . . . ?
C19 C17 C20 C21 -145.8(7) . . . . ?
C2 C17 C20 C25 164.5(7) . . . . ?
C18 C17 C20 C25 -75.8(8) . . . . ?
C19 C17 C20 C25 39.5(9) . . . . ?
C25 C20 C21 C22 -0.1(12) . . . . ?
C17 C20 C21 C22 -174.9(7) . . . . ?
C20 C21 C22 C23 0.6(13) . . . . ?
C21 C22 C23 C24 -1.7(14) . . . . ?
C22 C23 C24 C25 2.2(14) . . . . ?
C23 C24 C25 C20 -1.6(13) . . . . ?
C21 C20 C25 C24 0.6(12) . . . . ?
C17 C20 C25 C24 175.5(7) . . . . ?
C5 C4 C26 C28 -1.3(9) . . . . ?
C3 C4 C26 C28 -179.3(6) . . . . ?
C5 C4 C26 C29 118.0(7) . . . . ?
C3 C4 C26 C29 -60.0(8) . . . . ?
C5 C4 C26 C27 -119.1(7) . . . . ?
C3 C4 C26 C27 62.9(8) . . . . ?
C4 C26 C29 C30 156.4(7) . . . . ?
C28 C26 C29 C30 -80.6(8) . . . . ?
C27 C26 C29 C30 36.2(9) . . . . ?
C4 C26 C29 C34 -27.7(9) . . . . ?
C28 C26 C29 C34 95.3(8) . . . . ?
C27 C26 C29 C34 -147.9(7) . . . . ?
C34 C29 C30 C31 0.2(11) . . . . ?
C26 C29 C30 C31 176.4(7) . . . . ?
C29 C30 C31 C32 0.2(12) . . . . ?
C30 C31 C32 C33 0.0(13) . . . . ?
C31 C32 C33 C34 -0.8(12) . . . . ?
C32 C33 C34 C29 1.3(12) . . . . ?
C30 C29 C34 C33 -1.0(11) . . . . ?
C26 C29 C34 C33 -177.1(7) . . . . ?
C12 C13 C44 C47 119.1(7) . . . . ?
C14 C13 C44 C47 -61.5(8) . . . . ?
C12 C13 C44 C45 -116.3(7) . . . . ?
C14 C13 C44 C45 63.1(8) . . . . ?
C12 C13 C44 C46 0.3(9) . . . . ?
C14 C13 C44 C46 179.6(6) . . . . ?
C13 C44 C47 C52 140.4(6) . . . . ?
C45 C44 C47 C52 17.8(9) . . . . ?
C46 C44 C47 C52 -96.6(7) . . . . ?
C13 C44 C47 C48 -45.1(8) . . . . ?
C45 C44 C47 C48 -167.6(6) . . . . ?
C46 C44 C47 C48 77.9(8) . . . . ?
C52 C47 C48 C49 0.8(10) . . . . ?
C44 C47 C48 C49 -174.1(6) . . . . ?
C47 C48 C49 C50 -0.4(11) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C49 C50 C51 C52 0.0(12) . . . . ?
C50 C51 C52 C47 0.4(12) . . . . ?
C48 C47 C52 C51 -0.7(10) . . . . ?
C44 C47 C52 C51 173.9(6) . . . . ?
C10 C11 C35 C36 18.8(9) . . . . ?
C12 C11 C35 C36 -165.2(6) . . . . ?
C10 C11 C35 C38 137.8(6) . . . . ?
C12 C11 C35 C38 -46.2(8) . . . . ?
C10 C11 C35 C37 -100.8(7) . . . . ?
C12 C11 C35 C37 75.2(7) . . . . ?
C36 C35 C38 C43 61.3(8) . . . . ?
C11 C35 C38 C43 -60.3(8) . . . . ?
C37 C35 C38 C43 -179.8(7) . . . . ?
C36 C35 C38 C39 -120.3(8) . . . . ?
C11 C35 C38 C39 118.1(7) . . . . ?
C37 C35 C38 C39 -1.4(10) . . . . ?
C43 C38 C39 C40 -2.0(11) . . . . ?
C35 C38 C39 C40 179.5(7) . . . . ?
C38 C39 C40 C41 1.5(12) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C40 C41 C42 C43 -2.5(14) . . . . ?
C39 C38 C43 C42 0.3(12) . . . . ?
C35 C38 C43 C42 178.8(7) . . . . ?
C41 C42 C43 C38 2.0(14) . . . . ?
C56 O5 C53 C54 6.4(11) . . . . ?
Nd1 O5 C53 C54 162.7(9) . . . . ?
C56 O5 C53 C54' -26.6(11) . . . . ?
Nd1 O5 C53 C54' 129.8(9) . . . . ?
O5 C53 C54 C55 -31.9(13) . . . . ?
C54' C53 C54 C55 55.0(18) . . . . ?
O5 C53 C54' C55 19.1(15) . . . . ?
C54 C53 C54' C55 -82(2) . . . . ?
C53 C54' C55 C56 -4.8(16) . . . . ?
C53 C54' C55 C54 70(2) . . . . ?
C53 C54 C55 C54' -68(2) . . . . ?
C53 C54 C55 C56 44.8(13) . . . . ?
C53 O5 C56 C55 24.5(8) . . . . ?
Nd1 O5 C56 C55 -132.5(5) . . . . ?
C54' C55 C56 O5 -11.8(13) . . . . ?
C54 C55 C56 O5 -42.6(10) . . . . ?
C60 O6 C57 C58 33.8(9) . . . . ?
Nd1 O6 C57 C58 -120.6(6) . . . . ?
O6 C57 C58 C59 -12.1(11) . . . . ?
C57 C58 C59 C60 -13.8(11) . . . . ?
C57 O6 C60 C59 -43.7(9) . . . . ?
Nd1 O6 C60 C59 113.2(7) . . . . ?
C58 C59 C60 O6 35.1(10) . . . . ?
Cl1 C62 Cl2 Cl2' 149.4(17) . . . . ?
Cl4 C61 Cl3 C66 -2.7(16) . . . . ?
Cl3 C61 Cl4 C65 48.6(14) . . . . ?
C61 Cl4 C65 C66 -56.5(11) . . . . ?
C61 Cl3 C66 C65 -45.6(16) . . . . ?
Cl4 C65 C66 Cl3 73.3(15) . . . . ?
C64 C63 C67 C63 176.1(15) . . . 3_566 ?
C64 C63 C67 C64 180.001(4) . . . 3_566 ?
C63 C64 C67 C63 180.000(5) . . . 3_566 ?
C63 C64 C67 C64 22(24) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_hy106
_database_code_depnum_ccdc_archive 'CCDC 1471744'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H140 N2 O12 Sm2,2(C6),C2 Cl,2(C H2 Cl2)'
_chemical_formula_sum            'C136 H144 Cl5 N2 O12 Sm2'
_chemical_formula_weight         2476.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.2394(3)
_cell_length_b                   20.6553(4)
_cell_length_c                   20.9507(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8083(16)
_cell_angle_gamma                90.00
_cell_volume                     6158.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8945
_cell_measurement_theta_min      3.4340
_cell_measurement_theta_max      28.3670

_exptl_crystal_description       block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2558
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24663
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11442
_reflns_number_gt                8144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0300P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11442
_refine_ls_number_parameters     698
_refine_ls_number_restraints     1577
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.044
_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
Sm1 Sm 1.00994(2) 0.537766(15) -0.124604(16) 0.02101(12) Uani 1 1 d . . .
O1 O 1.0712(3) 0.5154(2) -0.2178(2) 0.0278(11) Uani 1 1 d . . .
O2 O 0.8578(3) 0.5315(2) -0.1472(2) 0.0257(10) Uani 1 1 d . . .
O3 O 1.0663(3) 0.4689(2) -0.0407(2) 0.0289(11) Uani 1 1 d . . .
O4 O 1.0123(3) 0.3980(2) 0.0299(2) 0.0316(11) Uani 1 1 d . . .
O5 O 1.1777(4) 0.5711(3) -0.1023(3) 0.0457(13) Uani 1 1 d U . .
O6 O 1.0030(3) 0.6509(2) -0.1633(2) 0.0341(12) Uani 1 1 d . . .
N1 N 0.9764(3) 0.4147(2) -0.1422(2) 0.0189(11) Uani 1 1 d . . .
C7 C 1.0620(4) 0.3880(3) -0.1716(3) 0.0214(12) Uani 1 1 d U . .
H7A H 1.0616 0.3413 -0.1667 0.026 Uiso 1 1 calc R . .
H7B H 1.1168 0.4045 -0.1482 0.026 Uiso 1 1 calc R . .
C6 C 1.0716(4) 0.4037(3) -0.2410(3) 0.0226(12) Uani 1 1 d U . .
C1 C 1.0769(4) 0.4685(3) -0.2613(3) 0.0253(12) Uani 1 1 d U . .
C2 C 1.0879(5) 0.4823(3) -0.3264(3) 0.0267(12) Uani 1 1 d U . .
C3 C 1.0916(5) 0.4302(3) -0.3690(3) 0.0288(12) Uani 1 1 d U . .
H3 H 1.0990 0.4391 -0.4120 0.035 Uiso 1 1 calc R . .
C4 C 1.0848(5) 0.3657(3) -0.3504(3) 0.0266(12) Uani 1 1 d U . .
C5 C 1.0742(4) 0.3534(3) -0.2858(3) 0.0250(12) Uani 1 1 d U . .
H5 H 1.0688 0.3108 -0.2720 0.030 Uiso 1 1 calc R . .
C8 C 0.8938(4) 0.4027(3) -0.1849(3) 0.0230(11) Uani 1 1 d U . .
H8A H 0.8903 0.3567 -0.1942 0.028 Uiso 1 1 calc R . .
H8B H 0.9025 0.4252 -0.2249 0.028 Uiso 1 1 calc R . .
C9 C 0.8021(4) 0.4239(3) -0.1578(3) 0.0246(12) Uani 1 1 d U . .
C14 C 0.7872(4) 0.4896(3) -0.1422(3) 0.0238(11) Uani 1 1 d U . .
C13 C 0.6961(5) 0.5089(3) -0.1238(3) 0.0272(12) Uani 1 1 d U . .
C12 C 0.6277(5) 0.4610(3) -0.1196(3) 0.0301(12) Uani 1 1 d U . .
H12 H 0.5685 0.4733 -0.1065 0.036 Uiso 1 1 calc R . .
C11 C 0.6417(5) 0.3959(3) -0.1337(3) 0.0299(12) Uani 1 1 d U . .
C10 C 0.7301(4) 0.3783(3) -0.1532(3) 0.0276(12) Uani 1 1 d U . .
H10 H 0.7418 0.3353 -0.1634 0.033 Uiso 1 1 calc R . .
C15 C 0.9646(4) 0.3849(3) -0.0787(3) 0.0240(12) Uani 1 1 d U . .
H15A H 0.9851 0.3402 -0.0800 0.029 Uiso 1 1 calc R . .
H15B H 0.8985 0.3852 -0.0688 0.029 Uiso 1 1 calc R . .
C16 C 1.0201(4) 0.4203(3) -0.0259(3) 0.0234(13) Uani 1 1 d U . .
C17 C 1.0927(5) 0.5526(3) -0.3503(3) 0.0309(13) Uani 1 1 d U . .
C19 C 1.1036(6) 0.5563(4) -0.4235(3) 0.0390(17) Uani 1 1 d U . .
H19A H 1.1065 0.6008 -0.4364 0.058 Uiso 1 1 calc R . .
H19B H 1.0507 0.5358 -0.4446 0.058 Uiso 1 1 calc R . .
H19C H 1.1603 0.5346 -0.4348 0.058 Uiso 1 1 calc R . .
C18 C 1.0009(5) 0.5870(4) -0.3356(4) 0.0392(17) Uani 1 1 d U . .
H18A H 0.9914 0.5858 -0.2905 0.059 Uiso 1 1 calc R . .
H18B H 0.9495 0.5657 -0.3577 0.059 Uiso 1 1 calc R . .
H18C H 1.0040 0.6312 -0.3495 0.059 Uiso 1 1 calc R . .
C20 C 1.1802(5) 0.5865(4) -0.3220(4) 0.0354(13) Uani 1 1 d U . .
C21 C 1.1787(6) 0.6507(4) -0.3010(4) 0.0435(15) Uani 1 1 d U . .
H21 H 1.1220 0.6730 -0.3010 0.052 Uiso 1 1 calc R . .
C22 C 1.2602(6) 0.6816(4) -0.2803(4) 0.0528(17) Uani 1 1 d U . .
H22 H 1.2574 0.7243 -0.2666 0.063 Uiso 1 1 calc R . .
C23 C 1.3444(6) 0.6504(4) -0.2798(4) 0.0515(17) Uani 1 1 d U . .
H23 H 1.3990 0.6719 -0.2664 0.062 Uiso 1 1 calc R . .
C24 C 1.3483(6) 0.5867(4) -0.2992(4) 0.0504(16) Uani 1 1 d U . .
H24 H 1.4052 0.5646 -0.2981 0.060 Uiso 1 1 calc R . .
C25 C 1.2667(5) 0.5559(4) -0.3204(4) 0.0409(14) Uani 1 1 d U . .
H25 H 1.2702 0.5132 -0.3341 0.049 Uiso 1 1 calc R . .
C26 C 1.0819(5) 0.3125(3) -0.4018(3) 0.0318(13) Uani 1 1 d U . .
C28 C 1.0980(6) 0.2454(3) -0.3734(4) 0.0423(18) Uani 1 1 d U . .
H28A H 1.1591 0.2435 -0.3529 0.063 Uiso 1 1 calc R . .
H28B H 1.0939 0.2136 -0.4068 0.063 Uiso 1 1 calc R . .
H28C H 1.0510 0.2367 -0.3427 0.063 Uiso 1 1 calc R . .
C27 C 0.9833(5) 0.3129(4) -0.4337(4) 0.0399(17) Uani 1 1 d U . .
H27A H 0.9707 0.3548 -0.4518 0.060 Uiso 1 1 calc R . .
H27B H 0.9375 0.3034 -0.4024 0.060 Uiso 1 1 calc R . .
H27C H 0.9800 0.2808 -0.4668 0.060 Uiso 1 1 calc R . .
C29 C 1.1589(5) 0.3261(4) -0.4494(3) 0.0353(13) Uani 1 1 d U . .
C30 C 1.1418(6) 0.3388(4) -0.5130(4) 0.0416(14) Uani 1 1 d U . .
H30 H 1.0800 0.3395 -0.5287 0.050 Uiso 1 1 calc R . .
C31 C 1.2136(6) 0.3505(4) -0.5545(4) 0.0513(17) Uani 1 1 d U . .
H31 H 1.1995 0.3588 -0.5973 0.062 Uiso 1 1 calc R . .
C32 C 1.3039(6) 0.3499(5) -0.5331(4) 0.0557(18) Uani 1 1 d U . .
H32 H 1.3524 0.3560 -0.5612 0.067 Uiso 1 1 calc R . .
C33 C 1.3232(6) 0.3401(5) -0.4688(4) 0.0590(18) Uani 1 1 d U . .
H33 H 1.3849 0.3423 -0.4529 0.071 Uiso 1 1 calc R . .
C34 C 1.2515(6) 0.3271(4) -0.4278(4) 0.0491(15) Uani 1 1 d U . .
H34 H 1.2658 0.3189 -0.3850 0.059 Uiso 1 1 calc R . .
C44 C 0.6732(5) 0.5798(3) -0.1113(3) 0.0313(14) Uani 1 1 d U . .
C46 C 0.5739(5) 0.5878(4) -0.0849(4) 0.0437(18) Uani 1 1 d U . .
H46A H 0.5700 0.5644 -0.0455 0.065 Uiso 1 1 calc R . .
H46B H 0.5282 0.5711 -0.1153 0.065 Uiso 1 1 calc R . .
H46C H 0.5617 0.6328 -0.0775 0.065 Uiso 1 1 calc R . .
C45 C 0.7427(5) 0.6087(4) -0.0613(4) 0.0406(17) Uani 1 1 d U . .
H45A H 0.8056 0.6046 -0.0760 0.061 Uiso 1 1 calc R . .
H45B H 0.7375 0.5859 -0.0216 0.061 Uiso 1 1 calc R . .
H45C H 0.7284 0.6537 -0.0550 0.061 Uiso 1 1 calc R . .
C47 C 0.6712(5) 0.6186(4) -0.1735(4) 0.0378(13) Uani 1 1 d U . .
C48 C 0.6736(6) 0.6860(4) -0.1737(4) 0.0498(15) Uani 1 1 d U . .
H48 H 0.6822 0.7078 -0.1351 0.060 Uiso 1 1 calc R . .
C49 C 0.6636(7) 0.7214(4) -0.2294(5) 0.0567(18) Uani 1 1 d U . .
H49 H 0.6671 0.7664 -0.2278 0.068 Uiso 1 1 calc R . .
C50 C 0.6488(7) 0.6916(4) -0.2862(5) 0.0607(19) Uani 1 1 d U . .
H50 H 0.6403 0.7159 -0.3234 0.073 Uiso 1 1 calc R . .
C51 C 0.6464(7) 0.6246(5) -0.2888(5) 0.0634(19) Uani 1 1 d U . .
H51 H 0.6375 0.6034 -0.3277 0.076 Uiso 1 1 calc R . .
C52 C 0.6576(6) 0.5890(4) -0.2321(4) 0.0465(14) Uani 1 1 d U . .
H52 H 0.6558 0.5441 -0.2341 0.056 Uiso 1 1 calc R . .
C35 C 0.5608(5) 0.3472(4) -0.1282(4) 0.0348(14) Uani 1 1 d U . .
C37 C 0.5905(5) 0.2787(4) -0.1471(4) 0.0456(19) Uani 1 1 d U . .
H37A H 0.6074 0.2784 -0.1911 0.068 Uiso 1 1 calc R . .
H37B H 0.5392 0.2493 -0.1412 0.068 Uiso 1 1 calc R . .
H37C H 0.6435 0.2654 -0.1208 0.068 Uiso 1 1 calc R . .
C36 C 0.5331(6) 0.3452(5) -0.0573(4) 0.056(2) Uani 1 1 d U . .
H36A H 0.4822 0.3152 -0.0525 0.084 Uiso 1 1 calc R . .
H36B H 0.5137 0.3875 -0.0442 0.084 Uiso 1 1 calc R . .
H36C H 0.5861 0.3315 -0.0312 0.084 Uiso 1 1 calc R . .
C38 C 0.4780(5) 0.3657(4) -0.1722(4) 0.0369(13) Uani 1 1 d U . .
C39 C 0.3875(5) 0.3452(4) -0.1601(4) 0.0479(16) Uani 1 1 d U . .
H39 H 0.3776 0.3217 -0.1231 0.057 Uiso 1 1 calc R . .
C40 C 0.3124(6) 0.3581(4) -0.2003(5) 0.0541(18) Uani 1 1 d U . .
H40 H 0.2526 0.3444 -0.1900 0.065 Uiso 1 1 calc R . .
C41 C 0.3258(6) 0.3913(4) -0.2556(5) 0.0533(18) Uani 1 1 d U . .
H41 H 0.2752 0.3999 -0.2835 0.064 Uiso 1 1 calc R . .
C42 C 0.4148(6) 0.4120(4) -0.2699(5) 0.0514(18) Uani 1 1 d U . .
H42 H 0.4246 0.4345 -0.3076 0.062 Uiso 1 1 calc R . .
C43 C 0.4896(5) 0.3991(4) -0.2281(4) 0.0422(14) Uani 1 1 d U . .
H43 H 0.5493 0.4134 -0.2381 0.051 Uiso 1 1 calc R . .
C53 C 1.2330(6) 0.5662(5) -0.0432(5) 0.061(2) Uani 1 1 d U . .
H53A H 1.2003 0.5410 -0.0117 0.073 Uiso 1 1 calc R . .
H53B H 1.2468 0.6088 -0.0257 0.073 Uiso 1 1 calc R . .
C54 C 1.3212(7) 0.5327(6) -0.0622(5) 0.076(2) Uani 1 1 d U . .
H54A H 1.3762 0.5550 -0.0448 0.091 Uiso 1 1 calc R . .
H54B H 1.3222 0.4883 -0.0472 0.091 Uiso 1 1 calc R . .
C55 C 1.3190(8) 0.5349(6) -0.1316(5) 0.078(2) Uani 1 1 d U . .
H55A H 1.3784 0.5502 -0.1472 0.094 Uiso 1 1 calc R . .
H55B H 1.3058 0.4925 -0.1495 0.094 Uiso 1 1 calc R . .
C56 C 1.2462(6) 0.5786(5) -0.1473(5) 0.0604(15) Uani 1 1 d U . .
H56A H 1.2698 0.6227 -0.1467 0.072 Uiso 1 1 calc R . .
H56B H 1.2202 0.5695 -0.1897 0.072 Uiso 1 1 calc R . .
C57 C 0.9199(6) 0.6788(4) -0.1935(5) 0.0507(17) Uani 1 1 d U . .
H57A H 0.8655 0.6517 -0.1867 0.061 Uiso 1 1 calc R . .
H57B H 0.9278 0.6837 -0.2390 0.061 Uiso 1 1 calc R . .
C58 C 0.9082(7) 0.7434(4) -0.1624(5) 0.065(2) Uani 1 1 d U . .
H58A H 0.8750 0.7736 -0.1905 0.078 Uiso 1 1 calc R . .
H58B H 0.8753 0.7398 -0.1227 0.078 Uiso 1 1 calc R . .
C59 C 1.0055(8) 0.7626(6) -0.1513(6) 0.082(2) Uani 1 1 d U . .
H59A H 1.0109 0.7917 -0.1150 0.099 Uiso 1 1 calc R . .
H59B H 1.0286 0.7847 -0.1885 0.099 Uiso 1 1 calc R . .
C60 C 1.0610(7) 0.7029(4) -0.1384(5) 0.062(2) Uani 1 1 d U . .
H60A H 1.1203 0.7045 -0.1600 0.075 Uiso 1 1 calc R . .
H60B H 1.0737 0.6975 -0.0930 0.075 Uiso 1 1 calc R . .
C61 C 1.3231(8) 0.6743(6) 0.5469(7) 0.100(4) Uani 1 1 d . . .
H61A H 1.3147 0.6385 0.5173 0.120 Uiso 1 1 calc R . .
H61B H 1.3094 0.6583 0.5892 0.120 Uiso 1 1 calc R . .
Cl1 Cl 1.4392(3) 0.6986(3) 0.5468(3) 0.174(2) Uani 1 1 d . . .
Cl2 Cl 1.2463(4) 0.7315(3) 0.5274(3) 0.221(3) Uani 1 1 d . . .
C62 C 1.1917(8) 0.5243(5) -0.5795(5) 0.073(2) Uani 1 1 d U . .
C64 C 1.2614(9) 0.6042(6) -0.6750(6) 0.088(2) Uani 1 1 d DU . .
C63 C 1.1850(10) 0.5523(7) -0.6484(7) 0.108(3) Uani 1 1 d U . .
C65 C 1.2582(11) 0.6292(8) -0.6171(7) 0.126(3) Uani 1 1 d DU . .
C66 C 1.2806(11) 0.5617(8) -0.5610(8) 0.126(3) Uiso 1 1 d U . .
C67 C 1.5265(17) 0.4817(12) -0.4255(12) 0.077(6) Uiso 0.50 1 d PU . .
C68 C 1.5000 0.5000 -0.5000 0.158(6) Uiso 1 2 d SU . .
Cl3 Cl 1.4581(9) 0.5127(5) -0.4402(4) 0.178(5) Uani 0.50 1 d P . .
C69 C 1.3429(11) 0.5692(8) -0.6378(8) 0.125(3) Uiso 1 1 d U . .


_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
Sm1 O2 2.207(4) . ?
Sm1 O1 2.213(4) . ?
Sm1 O3 2.381(4) . ?
Sm1 O4 2.416(5) 3_765 ?
Sm1 O6 2.475(5) . ?
Sm1 O5 2.515(5) . ?
Sm1 N1 2.610(5) . ?
O1 C1 1.334(8) . ?
O2 C14 1.332(7) . ?
O3 C16 1.244(8) . ?
O4 C16 1.265(7) . ?
O4 Sm1 2.416(5) 3_765 ?
O5 C56 1.387(10) . ?
O5 C53 1.450(10) . ?
O6 C60 1.443(10) . ?
O6 C57 1.444(9) . ?
N1 C8 1.476(7) . ?
N1 C15 1.482(8) . ?
N1 C7 1.488(7) . ?
C7 C6 1.499(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.400(9) . ?
C6 C1 1.408(9) . ?
C1 C2 1.406(9) . ?
C2 C3 1.400(9) . ?
C2 C17 1.538(9) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(9) . ?
C4 C26 1.540(9) . ?
C5 H5 0.9300 . ?
C8 C9 1.507(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.398(9) . ?
C9 C14 1.413(9) . ?
C14 C13 1.422(9) . ?
C13 C12 1.394(9) . ?
C13 C44 1.525(9) . ?
C12 C11 1.393(9) . ?
C12 H12 0.9300 . ?
C11 C10 1.383(9) . ?
C11 C35 1.535(9) . ?
C10 H10 0.9300 . ?
C15 C16 1.524(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.527(10) . ?
C17 C20 1.533(10) . ?
C17 C19 1.549(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C25 1.385(10) . ?
C20 C21 1.396(10) . ?
C21 C22 1.381(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 1.523(10) . ?
C26 C29 1.530(10) . ?
C26 C27 1.537(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.372(10) . ?
C29 C34 1.380(10) . ?
C30 C31 1.384(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.348(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C44 C47 1.528(10) . ?
C44 C45 1.540(10) . ?
C44 C46 1.544(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C52 1.380(11) . ?
C47 C48 1.392(10) . ?
C48 C49 1.382(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.350(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.399(12) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C35 C38 1.522(10) . ?
C35 C37 1.534(10) . ?
C35 C36 1.549(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C43 1.374(11) . ?
C38 C39 1.386(10) . ?
C39 C40 1.366(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C53 C54 1.499(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.453(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.406(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.496(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.453(13) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.484(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 Cl2 1.652(12) . ?
C61 Cl1 1.729(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C66 1.523(18) . ?
C62 C63 1.555(17) . ?
C64 C65 1.321(9) . ?
C64 C69 1.554(19) . ?
C64 C63 1.637(16) . ?
C63 C65 2.00(2) . ?
C65 C69 1.79(2) . ?
C65 C66 1.85(2) . ?
C66 C69 1.87(2) . ?
C67 Cl3 1.20(2) . ?
C67 C68 1.64(3) . ?
C68 Cl3 1.429(7) 3_864 ?
C68 Cl3 1.429(7) . ?
C68 C67 1.64(3) 3_864 ?

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
O2 Sm1 O1 102.11(16) . . ?
O2 Sm1 O3 115.40(16) . . ?
O1 Sm1 O3 113.18(16) . . ?
O2 Sm1 O4 93.20(16) . 3_765 ?
O1 Sm1 O4 154.84(16) . 3_765 ?
O3 Sm1 O4 76.79(15) . 3_765 ?
O2 Sm1 O6 87.50(16) . . ?
O1 Sm1 O6 85.49(16) . . ?
O3 Sm1 O6 144.61(15) . . ?
O4 Sm1 O6 75.26(16) 3_765 . ?
O2 Sm1 O5 167.42(17) . . ?
O1 Sm1 O5 79.79(18) . . ?
O3 Sm1 O5 74.37(16) . . ?
O4 Sm1 O5 81.08(18) 3_765 . ?
O6 Sm1 O5 80.22(17) . . ?
O2 Sm1 N1 74.83(16) . . ?
O1 Sm1 N1 75.34(15) . . ?
O3 Sm1 N1 65.08(15) . . ?
O4 Sm1 N1 128.53(15) 3_765 . ?
O6 Sm1 N1 150.23(16) . . ?
O5 Sm1 N1 117.48(17) . . ?
C1 O1 Sm1 142.1(4) . . ?
C14 O2 Sm1 139.4(4) . . ?
C16 O3 Sm1 119.8(4) . . ?
C16 O4 Sm1 125.3(4) . 3_765 ?
C56 O5 C53 102.3(6) . . ?
C56 O5 Sm1 126.0(5) . . ?
C53 O5 Sm1 128.8(5) . . ?
C60 O6 C57 108.2(6) . . ?
C60 O6 Sm1 124.6(5) . . ?
C57 O6 Sm1 123.0(4) . . ?
C8 N1 C15 111.4(5) . . ?
C8 N1 C7 109.5(5) . . ?
C15 N1 C7 109.6(5) . . ?
C8 N1 Sm1 112.9(4) . . ?
C15 N1 Sm1 107.6(3) . . ?
C7 N1 Sm1 105.7(4) . . ?
N1 C7 C6 115.0(5) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 119.6(6) . . ?
C1 C6 C7 120.4(6) . . ?
O1 C1 C2 121.8(6) . . ?
O1 C1 C6 118.6(6) . . ?
C2 C1 C6 119.7(6) . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 C17 121.0(6) . . ?
C1 C2 C17 120.9(6) . . ?
C4 C3 C2 123.5(6) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C26 123.3(6) . . ?
C3 C4 C26 119.2(6) . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C8 C9 113.9(5) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 121.0(6) . . ?
C10 C9 C8 118.4(6) . . ?
C14 C9 C8 120.3(6) . . ?
O2 C14 C9 119.0(5) . . ?
O2 C14 C13 122.5(6) . . ?
C9 C14 C13 118.4(6) . . ?
C12 C13 C14 117.6(6) . . ?
C12 C13 C44 121.3(6) . . ?
C14 C13 C44 121.1(6) . . ?
C11 C12 C13 124.6(6) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C10 C11 C12 116.9(6) . . ?
C10 C11 C35 122.9(6) . . ?
C12 C11 C35 120.2(6) . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N1 C15 C16 112.5(5) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O3 C16 O4 125.9(6) . . ?
O3 C16 C15 118.2(6) . . ?
O4 C16 C15 115.9(6) . . ?
C18 C17 C20 113.6(6) . . ?
C18 C17 C2 109.1(6) . . ?
C20 C17 C2 110.5(6) . . ?
C18 C17 C19 106.8(6) . . ?
C20 C17 C19 104.7(6) . . ?
C2 C17 C19 112.1(6) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C20 C21 116.6(7) . . ?
C25 C20 C17 120.8(7) . . ?
C21 C20 C17 122.4(7) . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 121.0(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.5(8) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 122.3(8) . . ?
C24 C25 H25 118.8 . . ?
C20 C25 H25 118.8 . . ?
C28 C26 C29 108.7(6) . . ?
C28 C26 C27 107.4(6) . . ?
C29 C26 C27 112.3(6) . . ?
C28 C26 C4 112.1(6) . . ?
C29 C26 C4 108.7(6) . . ?
C27 C26 C4 107.7(6) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C34 116.9(7) . . ?
C30 C29 C26 124.0(7) . . ?
C34 C29 C26 119.1(7) . . ?
C29 C30 C31 122.1(8) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.9(8) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C29 C34 C33 121.2(8) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C13 C44 C47 110.8(6) . . ?
C13 C44 C45 110.7(6) . . ?
C47 C44 C45 111.8(6) . . ?
C13 C44 C46 111.5(6) . . ?
C47 C44 C46 104.9(6) . . ?
C45 C44 C46 106.9(6) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C47 C48 116.2(8) . . ?
C52 C47 C44 121.7(7) . . ?
C48 C47 C44 121.8(7) . . ?
C49 C48 C47 122.0(9) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C48 120.8(9) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.5(9) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 119.3(10) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C51 122.1(8) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C38 C35 C37 106.8(6) . . ?
C38 C35 C11 111.1(6) . . ?
C37 C35 C11 111.8(6) . . ?
C38 C35 C36 111.8(6) . . ?
C37 C35 C36 107.6(7) . . ?
C11 C35 C36 107.8(6) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C38 C39 116.5(7) . . ?
C43 C38 C35 122.0(7) . . ?
C39 C38 C35 121.3(7) . . ?
C40 C39 C38 122.8(8) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.5(8) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 119.8(9) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 121.7(8) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
O5 C53 C54 104.0(7) . . ?
O5 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
O5 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C55 C54 C53 105.1(8) . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C56 C55 C54 104.3(9) . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
O5 C56 C55 107.4(8) . . ?
O5 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O5 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
O6 C57 C58 105.5(7) . . ?
O6 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O6 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 101.2(8) . . ?
C59 C58 H58A 111.5 . . ?
C57 C58 H58A 111.5 . . ?
C59 C58 H58B 111.5 . . ?
C57 C58 H58B 111.5 . . ?
H58A C58 H58B 109.3 . . ?
C58 C59 C60 107.6(9) . . ?
C58 C59 H59A 110.2 . . ?
C60 C59 H59A 110.2 . . ?
C58 C59 H59B 110.2 . . ?
C60 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
O6 C60 C59 104.9(8) . . ?
O6 C60 H60A 110.8 . . ?
C59 C60 H60A 110.8 . . ?
O6 C60 H60B 110.8 . . ?
C59 C60 H60B 110.8 . . ?
H60A C60 H60B 108.8 . . ?
Cl2 C61 Cl1 114.7(8) . . ?
Cl2 C61 H61A 108.6 . . ?
Cl1 C61 H61A 108.6 . . ?
Cl2 C61 H61B 108.6 . . ?
Cl1 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C66 C62 C63 94.3(10) . . ?
C65 C64 C69 76.7(11) . . ?
C65 C64 C63 84.3(11) . . ?
C69 C64 C63 91.1(10) . . ?
C62 C63 C64 122.5(11) . . ?
C62 C63 C65 88.5(9) . . ?
C64 C63 C65 41.1(5) . . ?
C64 C65 C69 57.5(9) . . ?
C64 C65 C66 106.2(12) . . ?
C69 C65 C66 61.8(9) . . ?
C64 C65 C63 54.6(8) . . ?
C69 C65 C63 73.7(9) . . ?
C66 C65 C63 71.7(9) . . ?
C62 C66 C69 103.6(12) . . ?
C62 C66 C65 95.4(11) . . ?
C69 C66 C65 57.7(8) . . ?
Cl3 C67 C68 58.0(11) . . ?
Cl3 C68 Cl3 179.997(2) 3_864 . ?
Cl3 C68 C67 134.7(8) 3_864 . ?
Cl3 C68 C67 45.3(8) . . ?
Cl3 C68 C67 45.3(8) 3_864 3_864 ?
Cl3 C68 C67 134.7(8) . 3_864 ?
C67 C68 C67 179.998(3) . 3_864 ?
C67 Cl3 C68 76.6(13) . . ?
C64 C69 C65 45.8(6) . . ?
C64 C69 C66 95.9(11) . . ?
C65 C69 C66 60.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sm1 O1 C1 -62.8(7) . . . . ?
O3 Sm1 O1 C1 61.9(7) . . . . ?
O4 Sm1 O1 C1 171.0(6) 3_765 . . . ?
O6 Sm1 O1 C1 -149.2(7) . . . . ?
O5 Sm1 O1 C1 129.9(7) . . . . ?
N1 Sm1 O1 C1 7.8(7) . . . . ?
O1 Sm1 O2 C14 98.5(6) . . . . ?
O3 Sm1 O2 C14 -24.7(6) . . . . ?
O4 Sm1 O2 C14 -101.6(6) 3_765 . . . ?
O6 Sm1 O2 C14 -176.6(6) . . . . ?
O5 Sm1 O2 C14 -164.0(7) . . . . ?
N1 Sm1 O2 C14 27.6(6) . . . . ?
O2 Sm1 O3 C16 21.3(5) . . . . ?
O1 Sm1 O3 C16 -95.8(5) . . . . ?
O4 Sm1 O3 C16 108.6(5) 3_765 . . . ?
O6 Sm1 O3 C16 147.2(4) . . . . ?
O5 Sm1 O3 C16 -167.1(5) . . . . ?
N1 Sm1 O3 C16 -36.0(4) . . . . ?
O2 Sm1 O5 C56 -87.8(10) . . . . ?
O1 Sm1 O5 C56 12.2(6) . . . . ?
O3 Sm1 O5 C56 129.9(7) . . . . ?
O4 Sm1 O5 C56 -151.4(7) 3_765 . . . ?
O6 Sm1 O5 C56 -75.0(6) . . . . ?
N1 Sm1 O5 C56 79.6(7) . . . . ?
O2 Sm1 O5 C53 114.7(9) . . . . ?
O1 Sm1 O5 C53 -145.4(7) . . . . ?
O3 Sm1 O5 C53 -27.7(6) . . . . ?
O4 Sm1 O5 C53 51.0(7) 3_765 . . . ?
O6 Sm1 O5 C53 127.5(7) . . . . ?
N1 Sm1 O5 C53 -78.0(7) . . . . ?
O2 Sm1 O6 C60 147.6(6) . . . . ?
O1 Sm1 O6 C60 -110.1(6) . . . . ?
O3 Sm1 O6 C60 14.7(7) . . . . ?
O4 Sm1 O6 C60 53.6(6) 3_765 . . . ?
O5 Sm1 O6 C60 -29.7(6) . . . . ?
N1 Sm1 O6 C60 -159.6(6) . . . . ?
O2 Sm1 O6 C57 -6.8(6) . . . . ?
O1 Sm1 O6 C57 95.6(6) . . . . ?
O3 Sm1 O6 C57 -139.7(5) . . . . ?
O4 Sm1 O6 C57 -100.8(6) 3_765 . . . ?
O5 Sm1 O6 C57 176.0(6) . . . . ?
N1 Sm1 O6 C57 46.0(7) . . . . ?
O2 Sm1 N1 C8 26.4(4) . . . . ?
O1 Sm1 N1 C8 -80.8(4) . . . . ?
O3 Sm1 N1 C8 154.5(4) . . . . ?
O4 Sm1 N1 C8 108.3(4) 3_765 . . . ?
O6 Sm1 N1 C8 -29.2(6) . . . . ?
O5 Sm1 N1 C8 -150.7(4) . . . . ?
O2 Sm1 N1 C15 -96.9(4) . . . . ?
O1 Sm1 N1 C15 155.9(4) . . . . ?
O3 Sm1 N1 C15 31.2(4) . . . . ?
O4 Sm1 N1 C15 -15.0(4) 3_765 . . . ?
O6 Sm1 N1 C15 -152.5(4) . . . . ?
O5 Sm1 N1 C15 86.0(4) . . . . ?
O2 Sm1 N1 C7 146.1(4) . . . . ?
O1 Sm1 N1 C7 38.9(3) . . . . ?
O3 Sm1 N1 C7 -85.9(4) . . . . ?
O4 Sm1 N1 C7 -132.1(3) 3_765 . . . ?
O6 Sm1 N1 C7 90.5(5) . . . . ?
O5 Sm1 N1 C7 -31.1(4) . . . . ?
C8 N1 C7 C6 45.7(7) . . . . ?
C15 N1 C7 C6 168.1(5) . . . . ?
Sm1 N1 C7 C6 -76.2(5) . . . . ?
N1 C7 C6 C5 -119.0(6) . . . . ?
N1 C7 C6 C1 60.3(8) . . . . ?
Sm1 O1 C1 C2 151.0(5) . . . . ?
Sm1 O1 C1 C6 -29.0(10) . . . . ?
C5 C6 C1 O1 177.9(6) . . . . ?
C7 C6 C1 O1 -1.4(9) . . . . ?
C5 C6 C1 C2 -2.1(9) . . . . ?
C7 C6 C1 C2 178.6(6) . . . . ?
O1 C1 C2 C3 -178.9(6) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
O1 C1 C2 C17 -0.8(10) . . . . ?
C6 C1 C2 C17 179.2(6) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C17 C2 C3 C4 -178.0(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C2 C3 C4 C26 175.3(6) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C26 C4 C5 C6 -176.1(6) . . . . ?
C1 C6 C5 C4 1.9(9) . . . . ?
C7 C6 C5 C4 -178.8(6) . . . . ?
C15 N1 C8 C9 54.9(7) . . . . ?
C7 N1 C8 C9 176.2(5) . . . . ?
Sm1 N1 C8 C9 -66.3(6) . . . . ?
N1 C8 C9 C10 -124.0(6) . . . . ?
N1 C8 C9 C14 60.8(8) . . . . ?
Sm1 O2 C14 C9 -43.1(9) . . . . ?
Sm1 O2 C14 C13 139.2(5) . . . . ?
C10 C9 C14 O2 179.9(6) . . . . ?
C8 C9 C14 O2 -5.1(9) . . . . ?
C10 C9 C14 C13 -2.3(10) . . . . ?
C8 C9 C14 C13 172.8(6) . . . . ?
O2 C14 C13 C12 -179.5(6) . . . . ?
C9 C14 C13 C12 2.7(9) . . . . ?
O2 C14 C13 C44 2.5(10) . . . . ?
C9 C14 C13 C44 -175.2(6) . . . . ?
C14 C13 C12 C11 -1.6(11) . . . . ?
C44 C13 C12 C11 176.3(7) . . . . ?
C13 C12 C11 C10 -0.1(11) . . . . ?
C13 C12 C11 C35 -179.3(7) . . . . ?
C12 C11 C10 C9 0.6(10) . . . . ?
C35 C11 C10 C9 179.8(6) . . . . ?
C14 C9 C10 C11 0.5(10) . . . . ?
C8 C9 C10 C11 -174.6(6) . . . . ?
C8 N1 C15 C16 -152.9(5) . . . . ?
C7 N1 C15 C16 85.8(6) . . . . ?
Sm1 N1 C15 C16 -28.7(6) . . . . ?
Sm1 O3 C16 O4 -144.3(5) . . . . ?
Sm1 O3 C16 C15 33.3(7) . . . . ?
Sm1 O4 C16 O3 41.8(9) 3_765 . . . ?
Sm1 O4 C16 C15 -135.9(5) 3_765 . . . ?
N1 C15 C16 O3 1.1(8) . . . . ?
N1 C15 C16 O4 179.0(5) . . . . ?
C3 C2 C17 C18 116.9(7) . . . . ?
C1 C2 C17 C18 -61.1(8) . . . . ?
C3 C2 C17 C20 -117.6(7) . . . . ?
C1 C2 C17 C20 64.4(8) . . . . ?
C3 C2 C17 C19 -1.2(9) . . . . ?
C1 C2 C17 C19 -179.2(6) . . . . ?
C18 C17 C20 C25 167.9(7) . . . . ?
C2 C17 C20 C25 44.9(9) . . . . ?
C19 C17 C20 C25 -76.0(8) . . . . ?
C18 C17 C20 C21 -16.9(10) . . . . ?
C2 C17 C20 C21 -139.9(7) . . . . ?
C19 C17 C20 C21 99.3(8) . . . . ?
C25 C20 C21 C22 0.5(12) . . . . ?
C17 C20 C21 C22 -175.0(7) . . . . ?
C20 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 C24 -1.0(13) . . . . ?
C22 C23 C24 C25 1.5(13) . . . . ?
C23 C24 C25 C20 -1.0(13) . . . . ?
C21 C20 C25 C24 0.0(12) . . . . ?
C17 C20 C25 C24 175.5(7) . . . . ?
C5 C4 C26 C28 -18.4(9) . . . . ?
C3 C4 C26 C28 166.4(6) . . . . ?
C5 C4 C26 C29 -138.6(7) . . . . ?
C3 C4 C26 C29 46.2(8) . . . . ?
C5 C4 C26 C27 99.5(8) . . . . ?
C3 C4 C26 C27 -75.7(8) . . . . ?
C28 C26 C29 C30 120.0(8) . . . . ?
C27 C26 C29 C30 1.4(10) . . . . ?
C4 C26 C29 C30 -117.7(8) . . . . ?
C28 C26 C29 C34 -61.1(9) . . . . ?
C27 C26 C29 C34 -179.8(7) . . . . ?
C4 C26 C29 C34 61.2(9) . . . . ?
C34 C29 C30 C31 1.6(12) . . . . ?
C26 C29 C30 C31 -179.6(7) . . . . ?
C29 C30 C31 C32 -0.2(14) . . . . ?
C30 C31 C32 C33 -2.6(14) . . . . ?
C31 C32 C33 C34 4.0(15) . . . . ?
C30 C29 C34 C33 -0.2(13) . . . . ?
C26 C29 C34 C33 -179.1(8) . . . . ?
C32 C33 C34 C29 -2.6(15) . . . . ?
C12 C13 C44 C47 -108.0(7) . . . . ?
C14 C13 C44 C47 69.8(8) . . . . ?
C12 C13 C44 C45 127.3(7) . . . . ?
C14 C13 C44 C45 -54.8(9) . . . . ?
C12 C13 C44 C46 8.5(9) . . . . ?
C14 C13 C44 C46 -173.7(6) . . . . ?
C13 C44 C47 C52 21.6(10) . . . . ?
C45 C44 C47 C52 145.6(7) . . . . ?
C46 C44 C47 C52 -98.8(8) . . . . ?
C13 C44 C47 C48 -164.9(7) . . . . ?
C45 C44 C47 C48 -40.9(10) . . . . ?
C46 C44 C47 C48 74.6(9) . . . . ?
C52 C47 C48 C49 -0.5(13) . . . . ?
C44 C47 C48 C49 -174.2(8) . . . . ?
C47 C48 C49 C50 1.5(14) . . . . ?
C48 C49 C50 C51 -1.9(15) . . . . ?
C49 C50 C51 C52 1.2(15) . . . . ?
C48 C47 C52 C51 -0.2(13) . . . . ?
C44 C47 C52 C51 173.6(8) . . . . ?
C50 C51 C52 C47 -0.2(14) . . . . ?
C10 C11 C35 C38 -119.5(8) . . . . ?
C12 C11 C35 C38 59.6(9) . . . . ?
C10 C11 C35 C37 -0.4(10) . . . . ?
C12 C11 C35 C37 178.8(7) . . . . ?
C10 C11 C35 C36 117.7(8) . . . . ?
C12 C11 C35 C36 -63.2(9) . . . . ?
C37 C35 C38 C43 -93.4(8) . . . . ?
C11 C35 C38 C43 28.7(10) . . . . ?
C36 C35 C38 C43 149.1(8) . . . . ?
C37 C35 C38 C39 81.6(9) . . . . ?
C11 C35 C38 C39 -156.3(7) . . . . ?
C36 C35 C38 C39 -35.9(10) . . . . ?
C43 C38 C39 C40 -1.4(13) . . . . ?
C35 C38 C39 C40 -176.6(8) . . . . ?
C38 C39 C40 C41 1.5(14) . . . . ?
C39 C40 C41 C42 -0.6(14) . . . . ?
C40 C41 C42 C43 -0.2(14) . . . . ?
C39 C38 C43 C42 0.5(12) . . . . ?
C35 C38 C43 C42 175.7(8) . . . . ?
C41 C42 C43 C38 0.3(13) . . . . ?
C56 O5 C53 C54 -33.1(9) . . . . ?
Sm1 O5 C53 C54 128.5(7) . . . . ?
O5 C53 C54 C55 13.0(11) . . . . ?
C53 C54 C55 C56 11.8(12) . . . . ?
C53 O5 C56 C55 42.7(10) . . . . ?
Sm1 O5 C56 C55 -119.6(8) . . . . ?
C54 C55 C56 O5 -34.3(12) . . . . ?
C60 O6 C57 C58 -24.3(9) . . . . ?
Sm1 O6 C57 C58 133.7(6) . . . . ?
O6 C57 C58 C59 34.6(10) . . . . ?
C57 C58 C59 C60 -32.7(12) . . . . ?
C57 O6 C60 C59 3.8(10) . . . . ?
Sm1 O6 C60 C59 -153.7(6) . . . . ?
C58 C59 C60 O6 18.9(12) . . . . ?
C66 C62 C63 C64 -0.2(16) . . . . ?
C66 C62 C63 C65 -24.8(10) . . . . ?
C65 C64 C63 C62 -39.2(16) . . . . ?
C69 C64 C63 C62 37.3(16) . . . . ?
C69 C64 C63 C65 76.5(11) . . . . ?
C63 C64 C65 C69 92.5(10) . . . . ?
C69 C64 C65 C66 -39.9(11) . . . . ?
C63 C64 C65 C66 52.6(12) . . . . ?
C69 C64 C65 C63 -92.5(10) . . . . ?
C62 C63 C65 C64 147.8(13) . . . . ?
C62 C63 C65 C69 86.3(10) . . . . ?
C64 C63 C65 C69 -61.5(10) . . . . ?
C62 C63 C65 C66 21.3(9) . . . . ?
C64 C63 C65 C66 -126.5(13) . . . . ?
C63 C62 C66 C69 -30.9(12) . . . . ?
C63 C62 C66 C65 27.1(11) . . . . ?
C64 C65 C66 C62 -64.8(14) . . . . ?
C69 C65 C66 C62 -102.7(12) . . . . ?
C63 C65 C66 C62 -21.8(9) . . . . ?
C64 C65 C66 C69 37.9(11) . . . . ?
C63 C65 C66 C69 80.8(9) . . . . ?
Cl3 C67 C68 Cl3 180.003(4) . . . 3_864 ?
Cl3 C67 C68 C67 -78(57) . . . 3_864 ?
Cl3 C68 Cl3 C67 44(21) 3_864 . . . ?
C67 C68 Cl3 C67 179.997(4) 3_864 . . . ?
C63 C64 C69 C65 -83.9(11) . . . . ?
C65 C64 C69 C66 37.7(11) . . . . ?
C63 C64 C69 C66 -46.2(11) . . . . ?
C66 C65 C69 C64 135.7(13) . . . . ?
C63 C65 C69 C64 58.0(9) . . . . ?
C64 C65 C69 C66 -135.7(13) . . . . ?
C63 C65 C69 C66 -77.7(9) . . . . ?
C62 C66 C69 C64 57.6(13) . . . . ?
C65 C66 C69 C64 -30.2(8) . . . . ?
C62 C66 C69 C65 87.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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_hy121
_database_code_depnum_ccdc_archive 'CCDC 1471745'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C120 H134 Gd2 N2 O12, C5, 2(C1.50 Cl), 2(C H2 Cl2), 2(C)'
_chemical_formula_sum            'C132 H138 Cl6 Gd2 N2 O12'
_chemical_formula_weight         2471.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.2203(3)
_cell_length_b                   20.6182(3)
_cell_length_c                   20.8807(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8065(15)
_cell_angle_gamma                90.00
_cell_volume                     6119.13(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10740
_cell_measurement_theta_min      3.4490
_cell_measurement_theta_max      28.5470

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2540
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25514
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11361
_reflns_number_gt                9156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0500P)²+11.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11361
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Gd1 Gd 0.489631(14) 0.536354(9) 0.124458(9) 0.01990(8) Uani 1 1 d . . .
O1 O 0.4297(2) 0.51513(14) 0.21787(13) 0.0266(7) Uani 1 1 d . . .
O2 O 0.6420(2) 0.53081(13) 0.14700(14) 0.0248(6) Uani 1 1 d . . .
O3 O 0.4344(2) 0.46929(13) 0.04071(13) 0.0259(6) Uani 1 1 d . . .
O4 O 0.4887(2) 0.39910(14) -0.03063(13) 0.0290(7) Uani 1 1 d . . .
O5 O 0.3225(2) 0.56905(18) 0.10228(15) 0.0414(8) Uani 1 1 d . . .
O6 O 0.4974(2) 0.64814(14) 0.16348(15) 0.0330(7) Uani 1 1 d . . .
N1 N 0.5220(2) 0.41401(16) 0.14129(15) 0.0202(7) Uani 1 1 d . . .
C1 C 0.4230(3) 0.46847(19) 0.26095(19) 0.0225(9) Uani 1 1 d . . .
C2 C 0.4124(3) 0.4819(2) 0.32707(19) 0.0237(9) Uani 1 1 d . . .
C3 C 0.4085(3) 0.4296(2) 0.36906(19) 0.0255(9) Uani 1 1 d . . .
H3 H 0.4014 0.4384 0.4123 0.031 Uiso 1 1 calc R . .
C4 C 0.4147(3) 0.3653(2) 0.35038(19) 0.0251(9) Uani 1 1 d . . .
C5 C 0.4243(3) 0.3528(2) 0.28550(18) 0.0216(9) Uani 1 1 d . . .
H5 H 0.4285 0.3101 0.2714 0.026 Uiso 1 1 calc R . .
C6 C 0.4277(3) 0.40307(19) 0.24143(18) 0.0201(8) Uani 1 1 d . . .
C7 C 0.4367(3) 0.3876(2) 0.17117(18) 0.0222(9) Uani 1 1 d . . .
H7A H 0.4366 0.3409 0.1660 0.027 Uiso 1 1 calc R . .
H7B H 0.3817 0.4044 0.1480 0.027 Uiso 1 1 calc R . .
C8 C 0.6058(3) 0.4022(2) 0.18427(18) 0.0228(9) Uani 1 1 d . . .
H8A H 0.6094 0.3562 0.1938 0.027 Uiso 1 1 calc R . .
H8B H 0.5972 0.4249 0.2243 0.027 Uiso 1 1 calc R . .
C9 C 0.6974(3) 0.4232(2) 0.15725(18) 0.0219(9) Uani 1 1 d . . .
C10 C 0.7696(3) 0.3775(2) 0.15275(18) 0.0249(9) Uani 1 1 d . . .
H10 H 0.7576 0.3345 0.1629 0.030 Uiso 1 1 calc R . .
C11 C 0.8581(3) 0.3948(2) 0.13358(19) 0.0257(9) Uani 1 1 d . . .
C12 C 0.8723(3) 0.4604(2) 0.11965(19) 0.0256(9) Uani 1 1 d . . .
H12 H 0.9318 0.4731 0.1074 0.031 Uiso 1 1 calc R . .
C13 C 0.8034(3) 0.5076(2) 0.12291(19) 0.0242(9) Uani 1 1 d . . .
C14 C 0.7127(3) 0.4888(2) 0.14231(19) 0.0236(9) Uani 1 1 d . . .
C15 C 0.5339(3) 0.3841(2) 0.07819(17) 0.0227(9) Uani 1 1 d . . .
H15A H 0.5121 0.3396 0.0794 0.027 Uiso 1 1 calc R . .
H15B H 0.6003 0.3835 0.0687 0.027 Uiso 1 1 calc R . .
C16 C 0.4805(3) 0.4199(2) 0.02542(19) 0.0240(9) Uani 1 1 d . . .
C17 C 0.4073(3) 0.5521(2) 0.3508(2) 0.0288(10) Uani 1 1 d . . .
C18 C 0.4998(4) 0.5864(2) 0.3356(2) 0.0400(12) Uani 1 1 d . . .
H18A H 0.5088 0.5851 0.2902 0.060 Uiso 1 1 calc R . .
H18B H 0.5512 0.5648 0.3575 0.060 Uiso 1 1 calc R . .
H18C H 0.4970 0.6307 0.3495 0.060 Uiso 1 1 calc R . .
C19 C 0.3973(4) 0.5555(2) 0.4241(2) 0.0408(12) Uani 1 1 d . . .
H19A H 0.3399 0.5346 0.4356 0.061 Uiso 1 1 calc R . .
H19B H 0.3959 0.6001 0.4374 0.061 Uiso 1 1 calc R . .
H19C H 0.4497 0.5340 0.4450 0.061 Uiso 1 1 calc R . .
C20 C 0.3204(3) 0.5868(2) 0.3216(2) 0.0299(10) Uani 1 1 d . . .
C21 C 0.3213(4) 0.6507(2) 0.3012(2) 0.0437(13) Uani 1 1 d . . .
H21 H 0.3780 0.6732 0.3013 0.052 Uiso 1 1 calc R . .
C22 C 0.2393(5) 0.6818(3) 0.2806(3) 0.0567(16) Uani 1 1 d . . .
H22 H 0.2418 0.7247 0.2669 0.068 Uiso 1 1 calc R . .
C23 C 0.1546(4) 0.6500(3) 0.2801(3) 0.0539(16) Uani 1 1 d . . .
H23 H 0.0996 0.6709 0.2665 0.065 Uiso 1 1 calc R . .
C24 C 0.1528(4) 0.5865(3) 0.3002(2) 0.0467(13) Uani 1 1 d . . .
H24 H 0.0958 0.5643 0.2997 0.056 Uiso 1 1 calc R . .
C25 C 0.2335(3) 0.5551(2) 0.3211(2) 0.0371(11) Uani 1 1 d . . .
H25 H 0.2302 0.5123 0.3351 0.045 Uiso 1 1 calc R . .
C26 C 0.4175(3) 0.3120(2) 0.4018(2) 0.0297(10) Uani 1 1 d . . .
C27 C 0.5158(3) 0.3127(3) 0.4344(2) 0.0396(12) Uani 1 1 d . . .
H27A H 0.5279 0.3547 0.4527 0.059 Uiso 1 1 calc R . .
H27B H 0.5622 0.3032 0.4034 0.059 Uiso 1 1 calc R . .
H27C H 0.5187 0.2805 0.4677 0.059 Uiso 1 1 calc R . .
C28 C 0.4019(4) 0.2442(2) 0.3737(2) 0.0433(13) Uani 1 1 d . . .
H28A H 0.3408 0.2421 0.3529 0.065 Uiso 1 1 calc R . .
H28B H 0.4060 0.2127 0.4074 0.065 Uiso 1 1 calc R . .
H28C H 0.4492 0.2354 0.3430 0.065 Uiso 1 1 calc R . .
C29 C 0.3396(3) 0.3259(2) 0.4492(2) 0.0308(10) Uani 1 1 d . . .
C30 C 0.3574(4) 0.3384(2) 0.5132(2) 0.0374(11) Uani 1 1 d . . .
H30 H 0.4192 0.3384 0.5291 0.045 Uiso 1 1 calc R . .
C31 C 0.2854(4) 0.3508(3) 0.5544(2) 0.0474(14) Uani 1 1 d . . .
H31 H 0.2994 0.3598 0.5973 0.057 Uiso 1 1 calc R . .
C32 C 0.1943(4) 0.3500(3) 0.5330(3) 0.0622(17) Uani 1 1 d . . .
H32 H 0.1456 0.3565 0.5609 0.075 Uiso 1 1 calc R . .
C33 C 0.1759(4) 0.3394(4) 0.4687(3) 0.084(2) Uani 1 1 d . . .
H33 H 0.1143 0.3411 0.4526 0.100 Uiso 1 1 calc R . .
C34 C 0.2475(4) 0.3264(3) 0.4284(2) 0.0594(17) Uani 1 1 d . . .
H34 H 0.2330 0.3177 0.3856 0.071 Uiso 1 1 calc R . .
C35 C 0.9388(3) 0.3460(2) 0.1289(2) 0.0318(10) Uani 1 1 d . . .
C36 C 0.9673(4) 0.3437(3) 0.0584(3) 0.0644(18) Uani 1 1 d . . .
H36A H 0.9861 0.3861 0.0450 0.097 Uiso 1 1 calc R B .
H36B H 0.9147 0.3294 0.0321 0.097 Uiso 1 1 calc R . .
H36C H 1.0187 0.3140 0.0541 0.097 Uiso 1 1 calc R . .
C37 C 0.9096(4) 0.2779(2) 0.1483(3) 0.0463(13) Uani 1 1 d . . .
H37A H 0.8918 0.2781 0.1923 0.069 Uiso 1 1 calc R B .
H37B H 0.9613 0.2487 0.1433 0.069 Uiso 1 1 calc R . .
H37C H 0.8571 0.2641 0.1217 0.069 Uiso 1 1 calc R . .
C38 C 1.0224(3) 0.3655(2) 0.1730(2) 0.0316(10) Uani 1 1 d . . .
C39 C 1.1126(4) 0.3448(3) 0.1598(3) 0.0503(14) Uani 1 1 d . . .
H39 H 1.1231 0.3219 0.1223 0.060 Uiso 1 1 calc R . .
C40 C 1.1872(4) 0.3580(3) 0.2020(3) 0.0584(16) Uani 1 1 d . . .
H40 H 1.2471 0.3435 0.1925 0.070 Uiso 1 1 calc R B .
C41 C 1.1744(4) 0.3918(3) 0.2570(3) 0.0541(15) Uani 1 1 d . . .
H41 H 1.2250 0.4010 0.2848 0.065 Uiso 1 1 calc R . .
C42 C 1.0847(4) 0.4122(3) 0.2706(3) 0.0501(14) Uani 1 1 d . . .
H42 H 1.0746 0.4352 0.3081 0.060 Uiso 1 1 calc R B .
C43 C 1.0101(3) 0.3985(3) 0.2290(2) 0.0394(12) Uani 1 1 d . . .
H43 H 0.9500 0.4120 0.2393 0.047 Uiso 1 1 calc R . .
C44 C 0.8261(3) 0.5792(2) 0.1106(2) 0.0271(9) Uani 1 1 d . . .
C45 C 0.7567(3) 0.6076(2) 0.0602(2) 0.0382(11) Uani 1 1 d . . .
H45A H 0.6937 0.6036 0.0750 0.057 Uiso 1 1 calc R B .
H45B H 0.7620 0.5845 0.0206 0.057 Uiso 1 1 calc R . .
H45C H 0.7709 0.6526 0.0536 0.057 Uiso 1 1 calc R . .
C46 C 0.9255(3) 0.5871(2) 0.0843(3) 0.0422(13) Uani 1 1 d . . .
H46A H 0.9711 0.5697 0.1146 0.063 Uiso 1 1 calc R B .
H46B H 0.9382 0.6323 0.0776 0.063 Uiso 1 1 calc R . .
H46C H 0.9293 0.5643 0.0444 0.063 Uiso 1 1 calc R . .
C47 C 0.8284(3) 0.6177(2) 0.1735(2) 0.0300(10) Uani 1 1 d . . .
C48 C 0.8262(4) 0.6851(2) 0.1736(3) 0.0468(13) Uani 1 1 d . . .
H48 H 0.8176 0.7066 0.1347 0.056 Uiso 1 1 calc R . .
C49 C 0.8362(5) 0.7214(3) 0.2288(3) 0.0605(17) Uani 1 1 d . . .
H49 H 0.8334 0.7664 0.2270 0.073 Uiso 1 1 calc R B .
C50 C 0.8503(5) 0.6903(3) 0.2866(3) 0.0691(19) Uani 1 1 d . . .
H50 H 0.8577 0.7141 0.3243 0.083 Uiso 1 1 calc R . .
C51 C 0.8534(6) 0.6245(3) 0.2880(3) 0.077(2) Uani 1 1 d . . .
H51 H 0.8631 0.6031 0.3269 0.093 Uiso 1 1 calc R B .
C52 C 0.8422(4) 0.5885(3) 0.2318(2) 0.0524(15) Uani 1 1 d . . .
H52 H 0.8442 0.5435 0.2340 0.063 Uiso 1 1 calc R . .
C53 C 0.2690(4) 0.5680(3) 0.0435(2) 0.0557(17) Uani 1 1 d . B .
H53A H 0.2927 0.5765 0.0034 0.067 Uiso 1 1 calc R A 1
C54 C 0.178(2) 0.5271(13) 0.0618(15) 0.074(10) Uani 0.60 1 d P B 2
H54A H 0.1226 0.5399 0.0366 0.089 Uiso 0.60 1 calc PR B 2
H54B H 0.1879 0.4807 0.0575 0.089 Uiso 0.60 1 calc PR B 2
C54' C 0.180(3) 0.5532(18) 0.055(2) 0.059(10) Uani 0.40 1 d P B 1
H54C H 0.1543 0.5258 0.0207 0.071 Uiso 0.40 1 calc PR B 1
H54D H 0.1423 0.5923 0.0566 0.071 Uiso 0.40 1 calc PR B 1
C55 C 0.1719(13) 0.5480(8) 0.1328(7) 0.051(4) Uani 0.50 1 d P B 2
H55A H 0.1688 0.5103 0.1605 0.062 Uiso 0.50 1 calc PR B 2
H55B H 0.1166 0.5745 0.1389 0.062 Uiso 0.50 1 calc PR B 2
C55' C 0.1800(16) 0.5170(10) 0.1194(16) 0.108(12) Uani 0.50 1 d P B 1
H55C H 0.1203 0.5223 0.1399 0.130 Uiso 0.50 1 calc PR B 1
H55D H 0.1919 0.4710 0.1136 0.130 Uiso 0.50 1 calc PR B 1
C56 C 0.2587(10) 0.5856(6) 0.1472(6) 0.041(3) Uani 0.50 1 d P B 2
H56A H 0.2455 0.6317 0.1452 0.049 Uiso 0.50 1 calc PR B 2
H56B H 0.2833 0.5753 0.1898 0.049 Uiso 0.50 1 calc PR B 2
C56' C 0.2482(12) 0.5441(11) 0.1534(7) 0.080(6) Uani 0.50 1 d P B 1
H56C H 0.2773 0.5129 0.1826 0.096 Uiso 0.50 1 calc PR B 1
H56D H 0.2245 0.5801 0.1781 0.096 Uiso 0.50 1 calc PR B 1
C57 C 0.5813(4) 0.6758(2) 0.1926(3) 0.0450(13) Uani 1 1 d . B .
H57A H 0.6357 0.6492 0.1842 0.054 Uiso 1 1 calc R . .
H57B H 0.5753 0.6799 0.2386 0.054 Uiso 1 1 calc R . .
C58 C 0.5900(5) 0.7410(3) 0.1621(3) 0.071(2) Uani 1 1 d . . .
H58A H 0.6387 0.7701 0.1709 0.085 Uiso 1 1 calc R B 1
C59 C 0.4872(8) 0.7615(4) 0.1585(6) 0.079(3) Uani 0.80 1 d P B 2
H59A H 0.4664 0.7763 0.1998 0.094 Uiso 0.80 1 calc PR B 2
H59B H 0.4767 0.7956 0.1271 0.094 Uiso 0.80 1 calc PR B 2
C59' C 0.517(3) 0.7521(15) 0.1196(18) 0.074(13) Uani 0.20 1 d P B 1
H59C H 0.5359 0.7455 0.0759 0.088 Uiso 0.20 1 calc PR B 1
H59D H 0.4931 0.7960 0.1238 0.088 Uiso 0.20 1 calc PR B 1
C60 C 0.4383(4) 0.7002(2) 0.1384(3) 0.0577(16) Uani 1 1 d . B .
H60A H 0.3731 0.7027 0.1343 0.069 Uiso 1 1 calc R C 1
C61 C 0.3222(5) 0.1737(4) 0.0467(4) 0.085(2) Uani 1 1 d . . .
H61A H 0.3133 0.1370 0.0181 0.102 Uiso 1 1 calc R . .
H61B H 0.3099 0.1588 0.0897 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.2431(3) 0.23031(19) 0.02644(19) 0.1950(18) Uani 1 1 d . . .
Cl2 Cl 0.43751(19) 0.19769(16) 0.04459(18) 0.1589(13) Uani 1 1 d . . .
C62 C 0.8233(7) 0.9408(6) 0.1489(6) 0.065(3) Uani 0.70 1 d P D 1
C62' C 0.779(2) 0.9749(15) 0.1608(14) 0.082(9) Uani 0.30 1 d P D 1
Cl3 Cl 0.8076(4) 0.9748(2) 0.0788(2) 0.1061(16) Uani 0.50 1 d P . .
Cl4 Cl 0.7392(4) 0.8896(3) 0.1663(2) 0.130(2) Uani 0.50 1 d P . .
C66 C 0.0573(7) 0.5112(5) 0.4450(4) 0.096(4) Uani 1 1 d . . .
C67 C -0.0118(9) 0.4967(8) 0.4273(4) 0.145(6) Uani 1 1 d . . .
C68 C 0.0000 0.5000 0.5000 0.290(14) Uiso 1 2 d S . .
C63 C 0.7186(17) 0.9297(12) 0.0716(12) 0.294(10) Uiso 1 1 d . D .
C64 C 0.6536(18) 0.9227(12) 0.1333(13) 0.149(8) Uiso 0.50 1 d P D .


_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
Gd1 O1 2.197(3) . ?
Gd1 O2 2.206(3) . ?
Gd1 O3 2.345(3) . ?
Gd1 O4 2.396(3) 3_665 ?
Gd1 O6 2.446(3) . ?
Gd1 O5 2.500(3) . ?
Gd1 N1 2.586(3) . ?
O1 C1 1.323(5) . ?
O2 C14 1.332(5) . ?
O3 C16 1.258(5) . ?
O4 C16 1.256(5) . ?
O4 Gd1 2.396(3) 3_665 ?
O5 C56 1.368(14) . ?
O5 C53 1.423(6) . ?
O5 C56' 1.610(14) . ?
O6 C57 1.440(6) . ?
O6 C60 1.451(6) . ?
N1 C15 1.469(5) . ?
N1 C7 1.484(5) . ?
N1 C8 1.489(5) . ?
C1 C6 1.411(5) . ?
C1 C2 1.421(5) . ?
C2 C3 1.392(6) . ?
C2 C17 1.532(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 C26 1.535(6) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.500(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.398(6) . ?
C9 C14 1.407(6) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(6) . ?
C11 C35 1.531(6) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.418(6) . ?
C13 C44 1.534(6) . ?
C15 C16 1.511(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.535(6) . ?
C17 C20 1.537(6) . ?
C17 C19 1.545(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.385(6) . ?
C20 C25 1.398(7) . ?
C21 C22 1.388(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 1.530(6) . ?
C26 C29 1.535(6) . ?
C26 C27 1.536(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.367(7) . ?
C29 C30 1.378(6) . ?
C30 C31 1.382(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C37 1.523(7) . ?
C35 C38 1.534(6) . ?
C35 C36 1.541(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.370(7) . ?
C38 C39 1.388(6) . ?
C39 C40 1.384(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.361(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.379(7) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C47 1.535(6) . ?
C44 C45 1.536(6) . ?
C44 C46 1.541(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.365(7) . ?
C47 C48 1.390(7) . ?
C48 C49 1.378(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.376(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.392(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54' 1.33(4) . ?
C53 C54 1.60(3) . ?
C53 H53A 0.9300 . ?
C54 C55 1.55(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54' C55' 1.55(5) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55 C56 1.48(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55' C56' 1.31(3) . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57 C58 1.494(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59' 1.37(4) . ?
C58 C59 1.521(13) . ?
C58 H58A 0.9300 . ?
C59 C60 1.497(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59' C60 1.60(4) . ?
C59' H59C 0.9700 . ?
C59' H59D 0.9700 . ?
C60 H60A 0.9300 . ?
C61 Cl1 1.667(8) . ?
C61 Cl2 1.715(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C62' 0.98(3) . ?
C62 Cl3 1.632(12) . ?
C62 Cl4 1.645(11) . ?
C62' Cl3 1.77(3) . ?
C62' Cl4 1.85(3) . ?
Cl3 C63 1.57(2) . ?
Cl4 C64 1.54(3) . ?
Cl4 C63 2.15(2) . ?
C66 C67 1.080(13) . ?
C66 C68 1.448(7) . ?
C67 C68 1.524(8) . ?
C68 C66 1.448(7) 3_566 ?
C68 C67 1.524(8) 3_566 ?
C63 C64 1.62(3) . ?

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
O1 Gd1 O2 101.91(11) . . ?
O1 Gd1 O3 114.47(10) . . ?
O2 Gd1 O3 115.62(10) . . ?
O1 Gd1 O4 154.13(10) . 3_665 ?
O2 Gd1 O4 93.01(10) . 3_665 ?
O3 Gd1 O4 76.50(10) . 3_665 ?
O1 Gd1 O6 84.64(10) . . ?
O2 Gd1 O6 86.80(10) . . ?
O3 Gd1 O6 144.53(10) . . ?
O4 Gd1 O6 75.13(10) 3_665 . ?
O1 Gd1 O5 79.91(11) . . ?
O2 Gd1 O5 167.27(11) . . ?
O3 Gd1 O5 74.13(10) . . ?
O4 Gd1 O5 81.07(11) 3_665 . ?
O6 Gd1 O5 80.80(11) . . ?
O1 Gd1 N1 75.97(10) . . ?
O2 Gd1 N1 75.58(10) . . ?
O3 Gd1 N1 65.19(10) . . ?
O4 Gd1 N1 128.74(10) 3_665 . ?
O6 Gd1 N1 150.21(10) . . ?
O5 Gd1 N1 116.90(11) . . ?
C1 O1 Gd1 141.9(3) . . ?
C14 O2 Gd1 139.1(3) . . ?
C16 O3 Gd1 120.1(3) . . ?
C16 O4 Gd1 126.2(3) . 3_665 ?
C56 O5 C53 104.3(7) . . ?
C56 O5 C56' 33.1(8) . . ?
C53 O5 C56' 102.9(7) . . ?
C56 O5 Gd1 126.0(6) . . ?
C53 O5 Gd1 129.4(3) . . ?
C56' O5 Gd1 115.5(7) . . ?
C57 O6 C60 108.8(4) . . ?
C57 O6 Gd1 122.8(3) . . ?
C60 O6 Gd1 123.8(3) . . ?
C15 N1 C7 110.0(3) . . ?
C15 N1 C8 111.1(3) . . ?
C7 N1 C8 109.6(3) . . ?
C15 N1 Gd1 108.2(2) . . ?
C7 N1 Gd1 105.7(2) . . ?
C8 N1 Gd1 112.2(2) . . ?
O1 C1 C6 119.6(3) . . ?
O1 C1 C2 122.1(4) . . ?
C6 C1 C2 118.3(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C17 121.7(4) . . ?
C1 C2 C17 120.4(4) . . ?
C4 C3 C2 124.0(4) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C26 119.2(4) . . ?
C5 C4 C26 123.2(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 119.5(4) . . ?
C1 C6 C7 119.2(3) . . ?
N1 C7 C6 115.3(3) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 114.5(3) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 120.9(4) . . ?
C10 C9 C8 118.6(4) . . ?
C14 C9 C8 120.2(4) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 116.6(4) . . ?
C10 C11 C35 122.7(4) . . ?
C12 C11 C35 120.6(4) . . ?
C13 C12 C11 124.3(4) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 C44 121.0(4) . . ?
C14 C13 C44 120.6(4) . . ?
O2 C14 C9 119.1(4) . . ?
O2 C14 C13 122.6(4) . . ?
C9 C14 C13 118.3(4) . . ?
N1 C15 C16 112.3(3) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
O4 C16 O3 125.3(4) . . ?
O4 C16 C15 117.0(4) . . ?
O3 C16 C15 117.7(4) . . ?
C2 C17 C18 108.6(4) . . ?
C2 C17 C20 110.9(4) . . ?
C18 C17 C20 112.7(4) . . ?
C2 C17 C19 111.8(4) . . ?
C18 C17 C19 106.9(4) . . ?
C20 C17 C19 105.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.4(5) . . ?
C21 C20 C17 123.4(4) . . ?
C25 C20 C17 118.9(4) . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.6(5) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C28 C26 C29 108.5(4) . . ?
C28 C26 C4 112.7(3) . . ?
C29 C26 C4 108.4(4) . . ?
C28 C26 C27 107.3(4) . . ?
C29 C26 C27 112.1(4) . . ?
C4 C26 C27 107.9(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 116.7(4) . . ?
C34 C29 C26 120.1(4) . . ?
C30 C29 C26 123.1(4) . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 122.1(5) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
C37 C35 C11 112.2(4) . . ?
C37 C35 C38 107.1(4) . . ?
C11 C35 C38 111.0(4) . . ?
C37 C35 C36 107.9(4) . . ?
C11 C35 C36 107.6(4) . . ?
C38 C35 C36 111.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 117.8(5) . . ?
C43 C38 C35 121.6(4) . . ?
C39 C38 C35 120.3(4) . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 118.6(5) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C38 C43 C42 121.5(5) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C13 C44 C47 110.6(3) . . ?
C13 C44 C45 110.4(4) . . ?
C47 C44 C45 112.6(4) . . ?
C13 C44 C46 111.2(4) . . ?
C47 C44 C46 104.8(4) . . ?
C45 C44 C46 107.1(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 116.2(5) . . ?
C52 C47 C44 122.3(4) . . ?
C48 C47 C44 121.1(4) . . ?
C49 C48 C47 122.8(5) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C48 119.3(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 121.7(5) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54' C53 O5 109.8(19) . . ?
C54' C53 C54 19(3) . . ?
O5 C53 C54 102.5(13) . . ?
C54' C53 H53A 125.1 . . ?
O5 C53 H53A 125.1 . . ?
C54 C53 H53A 129.3 . . ?
C55 C54 C53 98.7(17) . . ?
C55 C54 H54A 112.0 . . ?
C53 C54 H54A 112.0 . . ?
C55 C54 H54B 112.0 . . ?
C53 C54 H54B 112.0 . . ?
H54A C54 H54B 109.7 . . ?
C53 C54' C55' 107(3) . . ?
C53 C54' H54C 110.3 . . ?
C55' C54' H54C 110.3 . . ?
C53 C54' H54D 110.3 . . ?
C55' C54' H54D 110.3 . . ?
H54C C54' H54D 108.6 . . ?
C54 C55 C56 105.6(16) . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C56' C55' C54' 104(2) . . ?
C56' C55' H55C 110.9 . . ?
C54' C55' H55C 110.9 . . ?
C56' C55' H55D 110.9 . . ?
C54' C55' H55D 110.9 . . ?
H55C C55' H55D 108.9 . . ?
O5 C56 C55 107.3(10) . . ?
O5 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
O5 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
C55' C56' O5 105.5(15) . . ?
C55' C56' H56C 110.6 . . ?
O5 C56' H56C 110.6 . . ?
C55' C56' H56D 110.6 . . ?
O5 C56' H56D 110.6 . . ?
H56C C56' H56D 108.8 . . ?
O6 C57 C58 104.8(5) . . ?
O6 C57 H57A 110.8 . . ?
C58 C57 H57A 110.8 . . ?
O6 C57 H57B 110.8 . . ?
C58 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C59' C58 C57 110.8(15) . . ?
C59' C58 C59 37.7(16) . . ?
C57 C58 C59 100.3(6) . . ?
C59' C58 H58A 124.6 . . ?
C57 C58 H58A 124.6 . . ?
C59 C58 H58A 122.6 . . ?
C60 C59 C58 102.5(6) . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C58 C59' C60 105(2) . . ?
C58 C59' H59C 110.8 . . ?
C60 C59' H59C 110.8 . . ?
C58 C59' H59D 110.8 . . ?
C60 C59' H59D 110.8 . . ?
H59C C59' H59D 108.9 . . ?
O6 C60 C59 105.3(5) . . ?
O6 C60 C59' 100.5(16) . . ?
C59 C60 C59' 35.3(12) . . ?
O6 C60 H60A 129.7 . . ?
C59 C60 H60A 115.6 . . ?
C59' C60 H60A 129.7 . . ?
Cl1 C61 Cl2 115.5(5) . . ?
Cl1 C61 H61A 108.4 . . ?
Cl2 C61 H61A 108.4 . . ?
Cl1 C61 H61B 108.4 . . ?
Cl2 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C62' C62 Cl3 81.2(19) . . ?
C62' C62 Cl4 85.7(18) . . ?
Cl3 C62 Cl4 113.2(7) . . ?
C62 C62' Cl3 66(2) . . ?
C62 C62' Cl4 62.3(18) . . ?
Cl3 C62' Cl4 98.0(16) . . ?
C63 Cl3 C62 85.4(10) . . ?
C63 Cl3 C62' 83.3(12) . . ?
C62 Cl3 C62' 33.2(10) . . ?
C64 Cl4 C62 100.8(11) . . ?
C64 Cl4 C62' 77.8(13) . . ?
C62 Cl4 C62' 32.0(9) . . ?
C64 Cl4 C63 48.4(10) . . ?
C62 Cl4 C63 68.3(8) . . ?
C62' Cl4 C63 67.1(11) . . ?
C67 C66 C68 72.5(6) . . ?
C66 C67 C68 65.0(7) . . ?
C66 C68 C66 180.000(2) 3_566 . ?
C66 C68 C67 137.5(5) 3_566 . ?
C66 C68 C67 42.5(5) . . ?
C66 C68 C67 42.5(5) 3_566 3_566 ?
C66 C68 C67 137.5(5) . 3_566 ?
C67 C68 C67 179.998(3) . 3_566 ?
Cl3 C63 C64 117.0(18) . . ?
Cl3 C63 Cl4 93.0(11) . . ?
C64 C63 Cl4 45.5(11) . . ?
Cl4 C64 C63 86.1(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Gd1 O1 C1 -65.1(4) . . . . ?
O3 Gd1 O1 C1 60.5(4) . . . . ?
O4 Gd1 O1 C1 171.0(4) 3_665 . . . ?
O6 Gd1 O1 C1 -150.7(4) . . . . ?
O5 Gd1 O1 C1 127.8(4) . . . . ?
N1 Gd1 O1 C1 6.5(4) . . . . ?
O1 Gd1 O2 C14 98.5(4) . . . . ?
O3 Gd1 O2 C14 -26.3(4) . . . . ?
O4 Gd1 O2 C14 -102.8(4) 3_665 . . . ?
O6 Gd1 O2 C14 -177.7(4) . . . . ?
O5 Gd1 O2 C14 -164.5(4) . . . . ?
N1 Gd1 O2 C14 26.6(4) . . . . ?
O1 Gd1 O3 C16 -95.6(3) . . . . ?
O2 Gd1 O3 C16 22.4(3) . . . . ?
O4 Gd1 O3 C16 109.3(3) 3_665 . . . ?
O6 Gd1 O3 C16 146.9(3) . . . . ?
O5 Gd1 O3 C16 -166.3(3) . . . . ?
N1 Gd1 O3 C16 -35.8(3) . . . . ?
O1 Gd1 O5 C56 21.7(8) . . . . ?
O2 Gd1 O5 C56 -77.7(9) . . . . ?
O3 Gd1 O5 C56 141.0(8) . . . . ?
O4 Gd1 O5 C56 -140.6(8) 3_665 . . . ?
O6 Gd1 O5 C56 -64.4(8) . . . . ?
N1 Gd1 O5 C56 90.3(8) . . . . ?
O1 Gd1 O5 C53 -150.4(5) . . . . ?
O2 Gd1 O5 C53 110.2(6) . . . . ?
O3 Gd1 O5 C53 -31.2(4) . . . . ?
O4 Gd1 O5 C53 47.2(5) 3_665 . . . ?
O6 Gd1 O5 C53 123.4(5) . . . . ?
N1 Gd1 O5 C53 -81.9(5) . . . . ?
O1 Gd1 O5 C56' -15.1(9) . . . . ?
O2 Gd1 O5 C56' -114.5(10) . . . . ?
O3 Gd1 O5 C56' 104.2(9) . . . . ?
O4 Gd1 O5 C56' -177.4(9) 3_665 . . . ?
O6 Gd1 O5 C56' -101.2(9) . . . . ?
N1 Gd1 O5 C56' 53.5(9) . . . . ?
O1 Gd1 O6 C57 96.4(3) . . . . ?
O2 Gd1 O6 C57 -5.9(3) . . . . ?
O3 Gd1 O6 C57 -137.8(3) . . . . ?
O4 Gd1 O6 C57 -99.8(3) 3_665 . . . ?
O5 Gd1 O6 C57 177.0(3) . . . . ?
N1 Gd1 O6 C57 47.3(4) . . . . ?
O1 Gd1 O6 C60 -110.0(4) . . . . ?
O2 Gd1 O6 C60 147.7(4) . . . . ?
O3 Gd1 O6 C60 15.8(5) . . . . ?
O4 Gd1 O6 C60 53.7(4) 3_665 . . . ?
O5 Gd1 O6 C60 -29.4(4) . . . . ?
N1 Gd1 O6 C60 -159.2(4) . . . . ?
O1 Gd1 N1 C15 156.8(3) . . . . ?
O2 Gd1 N1 C15 -96.7(2) . . . . ?
O3 Gd1 N1 C15 30.9(2) . . . . ?
O4 Gd1 N1 C15 -14.6(3) 3_665 . . . ?
O6 Gd1 N1 C15 -152.3(2) . . . . ?
O5 Gd1 N1 C15 86.0(2) . . . . ?
O1 Gd1 N1 C7 39.0(2) . . . . ?
O2 Gd1 N1 C7 145.5(2) . . . . ?
O3 Gd1 N1 C7 -86.8(2) . . . . ?
O4 Gd1 N1 C7 -132.3(2) 3_665 . . . ?
O6 Gd1 N1 C7 90.0(3) . . . . ?
O5 Gd1 N1 C7 -31.8(3) . . . . ?
O1 Gd1 N1 C8 -80.4(2) . . . . ?
O2 Gd1 N1 C8 26.1(2) . . . . ?
O3 Gd1 N1 C8 153.8(3) . . . . ?
O4 Gd1 N1 C8 108.3(2) 3_665 . . . ?
O6 Gd1 N1 C8 -29.4(3) . . . . ?
O5 Gd1 N1 C8 -151.1(2) . . . . ?
Gd1 O1 C1 C6 -27.2(7) . . . . ?
Gd1 O1 C1 C2 152.0(3) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
O1 C1 C2 C17 0.6(6) . . . . ?
C6 C1 C2 C17 179.8(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C17 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C2 C3 C4 C26 175.1(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C26 C4 C5 C6 -175.6(4) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
O1 C1 C6 C5 177.7(4) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
O1 C1 C6 C7 -2.1(6) . . . . ?
C2 C1 C6 C7 178.6(4) . . . . ?
C15 N1 C7 C6 167.3(3) . . . . ?
C8 N1 C7 C6 44.9(4) . . . . ?
Gd1 N1 C7 C6 -76.1(3) . . . . ?
C5 C6 C7 N1 -119.5(4) . . . . ?
C1 C6 C7 N1 60.3(5) . . . . ?
C15 N1 C8 C9 54.7(4) . . . . ?
C7 N1 C8 C9 176.5(3) . . . . ?
Gd1 N1 C8 C9 -66.5(4) . . . . ?
N1 C8 C9 C10 -124.0(4) . . . . ?
N1 C8 C9 C14 61.7(5) . . . . ?
C14 C9 C10 C11 0.0(6) . . . . ?
C8 C9 C10 C11 -174.3(4) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C9 C10 C11 C35 179.3(4) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C35 C11 C12 C13 -179.7(4) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C11 C12 C13 C44 176.4(4) . . . . ?
Gd1 O2 C14 C9 -41.5(6) . . . . ?
Gd1 O2 C14 C13 138.6(3) . . . . ?
C10 C9 C14 O2 179.8(4) . . . . ?
C8 C9 C14 O2 -6.0(6) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
C8 C9 C14 C13 173.8(3) . . . . ?
C12 C13 C14 O2 179.9(4) . . . . ?
C44 C13 C14 O2 4.2(6) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C44 C13 C14 C9 -175.7(4) . . . . ?
C7 N1 C15 C16 87.2(4) . . . . ?
C8 N1 C15 C16 -151.3(3) . . . . ?
Gd1 N1 C15 C16 -27.8(4) . . . . ?
Gd1 O4 C16 O3 40.4(6) 3_665 . . . ?
Gd1 O4 C16 C15 -136.9(3) 3_665 . . . ?
Gd1 O3 C16 O4 -143.5(3) . . . . ?
Gd1 O3 C16 C15 33.7(4) . . . . ?
N1 C15 C16 O4 177.9(3) . . . . ?
N1 C15 C16 O3 0.4(5) . . . . ?
C3 C2 C17 C18 117.4(4) . . . . ?
C1 C2 C17 C18 -61.5(5) . . . . ?
C3 C2 C17 C20 -118.2(4) . . . . ?
C1 C2 C17 C20 62.9(5) . . . . ?
C3 C2 C17 C19 -0.3(6) . . . . ?
C1 C2 C17 C19 -179.1(4) . . . . ?
C2 C17 C20 C21 -140.5(4) . . . . ?
C18 C17 C20 C21 -18.4(6) . . . . ?
C19 C17 C20 C21 98.0(5) . . . . ?
C2 C17 C20 C25 46.1(5) . . . . ?
C18 C17 C20 C25 168.2(4) . . . . ?
C19 C17 C20 C25 -75.3(5) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C17 C20 C21 C22 -174.0(4) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 C20 -1.0(8) . . . . ?
C21 C20 C25 C24 0.9(7) . . . . ?
C17 C20 C25 C24 174.6(4) . . . . ?
C3 C4 C26 C28 167.0(4) . . . . ?
C5 C4 C26 C28 -17.3(6) . . . . ?
C3 C4 C26 C29 46.9(5) . . . . ?
C5 C4 C26 C29 -137.4(4) . . . . ?
C3 C4 C26 C27 -74.8(5) . . . . ?
C5 C4 C26 C27 100.9(5) . . . . ?
C28 C26 C29 C34 -60.9(6) . . . . ?
C4 C26 C29 C34 61.8(6) . . . . ?
C27 C26 C29 C34 -179.3(5) . . . . ?
C28 C26 C29 C30 119.4(5) . . . . ?
C4 C26 C29 C30 -118.0(5) . . . . ?
C27 C26 C29 C30 1.0(6) . . . . ?
C34 C29 C30 C31 0.1(7) . . . . ?
C26 C29 C30 C31 179.8(5) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C33 -2.9(10) . . . . ?
C31 C32 C33 C34 3.6(12) . . . . ?
C32 C33 C34 C29 -2.5(12) . . . . ?
C30 C29 C34 C33 0.7(9) . . . . ?
C26 C29 C34 C33 -179.1(6) . . . . ?
C10 C11 C35 C37 -0.6(6) . . . . ?
C12 C11 C35 C37 177.9(4) . . . . ?
C10 C11 C35 C38 -120.4(4) . . . . ?
C12 C11 C35 C38 58.1(5) . . . . ?
C10 C11 C35 C36 117.9(5) . . . . ?
C12 C11 C35 C36 -63.5(6) . . . . ?
C37 C35 C38 C43 -92.3(5) . . . . ?
C11 C35 C38 C43 30.5(6) . . . . ?
C36 C35 C38 C43 150.1(5) . . . . ?
C37 C35 C38 C39 81.8(5) . . . . ?
C11 C35 C38 C39 -155.4(4) . . . . ?
C36 C35 C38 C39 -35.8(6) . . . . ?
C43 C38 C39 C40 -0.7(8) . . . . ?
C35 C38 C39 C40 -175.0(5) . . . . ?
C38 C39 C40 C41 -0.4(9) . . . . ?
C39 C40 C41 C42 0.9(9) . . . . ?
C40 C41 C42 C43 -0.2(9) . . . . ?
C39 C38 C43 C42 1.3(8) . . . . ?
C35 C38 C43 C42 175.6(5) . . . . ?
C41 C42 C43 C38 -0.9(8) . . . . ?
C12 C13 C44 C47 -106.5(4) . . . . ?
C14 C13 C44 C47 69.1(5) . . . . ?
C12 C13 C44 C45 128.2(4) . . . . ?
C14 C13 C44 C45 -56.2(5) . . . . ?
C12 C13 C44 C46 9.5(6) . . . . ?
C14 C13 C44 C46 -174.9(4) . . . . ?
C13 C44 C47 C52 21.5(6) . . . . ?
C45 C44 C47 C52 145.5(5) . . . . ?
C46 C44 C47 C52 -98.4(5) . . . . ?
C13 C44 C47 C48 -165.2(4) . . . . ?
C45 C44 C47 C48 -41.1(6) . . . . ?
C46 C44 C47 C48 74.9(5) . . . . ?
C52 C47 C48 C49 -0.6(8) . . . . ?
C44 C47 C48 C49 -174.3(5) . . . . ?
C47 C48 C49 C50 0.9(10) . . . . ?
C48 C49 C50 C51 -0.5(11) . . . . ?
C49 C50 C51 C52 -0.1(12) . . . . ?
C48 C47 C52 C51 0.0(9) . . . . ?
C44 C47 C52 C51 173.6(6) . . . . ?
C50 C51 C52 C47 0.4(11) . . . . ?
C56 O5 C53 C54' -29(2) . . . . ?
C56' O5 C53 C54' 6(2) . . . . ?
Gd1 O5 C53 C54' 145.0(18) . . . . ?
C56 O5 C53 C54 -47.1(13) . . . . ?
C56' O5 C53 C54 -13.1(14) . . . . ?
Gd1 O5 C53 C54 126.3(11) . . . . ?
C54' C53 C54 C55 -83(8) . . . . ?
O5 C53 C54 C55 32.1(18) . . . . ?
O5 C53 C54' C55' -23(3) . . . . ?
C54 C53 C54' C55' 48(7) . . . . ?
C53 C54 C55 C56 -8(2) . . . . ?
C53 C54' C55' C56' 34(3) . . . . ?
C53 O5 C56 C55 43.1(11) . . . . ?
C56' O5 C56 C55 -48.6(18) . . . . ?
Gd1 O5 C56 C55 -130.7(9) . . . . ?
C54 C55 C56 O5 -20.2(19) . . . . ?
C54' C55' C56' O5 -29(3) . . . . ?
C56 O5 C56' C55' 113(3) . . . . ?
C53 O5 C56' C55' 16.6(18) . . . . ?
Gd1 O5 C56' C55' -129.5(14) . . . . ?
C60 O6 C57 C58 -22.3(6) . . . . ?
Gd1 O6 C57 C58 134.7(4) . . . . ?
O6 C57 C58 C59' 1(2) . . . . ?
O6 C57 C58 C59 39.0(7) . . . . ?
C59' C58 C59 C60 70(2) . . . . ?
C57 C58 C59 C60 -41.1(9) . . . . ?
C57 C58 C59' C60 18(3) . . . . ?
C59 C58 C59' C60 -62(2) . . . . ?
C57 O6 C60 C59 -4.4(8) . . . . ?
Gd1 O6 C60 C59 -161.1(6) . . . . ?
C57 O6 C60 C59' 31.5(14) . . . . ?
Gd1 O6 C60 C59' -125.2(14) . . . . ?
C58 C59 C60 O6 28.7(9) . . . . ?
C58 C59 C60 C59' -58(3) . . . . ?
C58 C59' C60 O6 -30(2) . . . . ?
C58 C59' C60 C59 72(3) . . . . ?
Cl4 C62 C62' Cl3 -114.3(6) . . . . ?
Cl3 C62 C62' Cl4 114.3(6) . . . . ?
C62' C62 Cl3 C63 -85(2) . . . . ?
Cl4 C62 Cl3 C63 -3.4(12) . . . . ?
Cl4 C62 Cl3 C62' 81.5(18) . . . . ?
C62 C62' Cl3 C63 91.7(19) . . . . ?
Cl4 C62' Cl3 C63 37.1(13) . . . . ?
Cl4 C62' Cl3 C62 -54.6(16) . . . . ?
C62' C62 Cl4 C64 45(2) . . . . ?
Cl3 C62 Cl4 C64 -33.9(13) . . . . ?
Cl3 C62 Cl4 C62' -78.6(19) . . . . ?
C62' C62 Cl4 C63 81(2) . . . . ?
Cl3 C62 Cl4 C63 2.7(9) . . . . ?
C62 C62' Cl4 C64 -135(2) . . . . ?
Cl3 C62' Cl4 C64 -78.2(15) . . . . ?
Cl3 C62' Cl4 C62 56.9(18) . . . . ?
C62 C62' Cl4 C63 -85(2) . . . . ?
Cl3 C62' Cl4 C63 -28.4(10) . . . . ?
C67 C66 C68 C66 107(50) . . . 3_566 ?
C67 C66 C68 C67 180.002(2) . . . 3_566 ?
C66 C67 C68 C66 180.001(1) . . . 3_566 ?
C66 C67 C68 C67 148(13) . . . 3_566 ?
C62 Cl3 C63 C64 42.8(19) . . . . ?
C62' Cl3 C63 C64 9(2) . . . . ?
C62 Cl3 C63 Cl4 2.4(8) . . . . ?
C62' Cl3 C63 Cl4 -30.9(13) . . . . ?
C64 Cl4 C63 Cl3 126(2) . . . . ?
C62 Cl4 C63 Cl3 -2.6(9) . . . . ?
C62' Cl4 C63 Cl3 32.0(13) . . . . ?
C62 Cl4 C63 C64 -128.5(17) . . . . ?
C62' Cl4 C63 C64 -93.9(19) . . . . ?
C62 Cl4 C64 C63 47.8(15) . . . . ?
C62' Cl4 C64 C63 70.1(16) . . . . ?
Cl3 C63 C64 Cl4 -65.3(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_hy122
_database_code_depnum_ccdc_archive 'CCDC 1471746'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H135 N2 O12 Y2, C6, 4(C4 O)'
_chemical_formula_sum            'C142 H135 N2 O16 Y2'
_chemical_formula_weight         2303.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.2115(4)
_cell_length_b                   20.6791(7)
_cell_length_c                   20.7108(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.508(3)
_cell_angle_gamma                90.00
_cell_volume                     6084.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2604
_cell_measurement_theta_min      3.2850
_cell_measurement_theta_max      28.8303

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2414
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19311
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10628
_reflns_number_gt                6696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0100P)²+22.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10628
_refine_ls_number_parameters     775
_refine_ls_number_restraints     1711
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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 -0.00859(3) 0.53533(3) 0.12617(2) 0.01419(13) Uani 1 1 d . . .
O1 O -0.0620(2) 0.51427(17) 0.22078(15) 0.0186(8) Uani 1 1 d . . .
O2 O 0.1422(2) 0.53174(17) 0.14423(15) 0.0170(8) Uani 1 1 d . . .
O3 O -0.0637(2) 0.46998(17) 0.04195(15) 0.0169(8) Uani 1 1 d . . .
O4 O -0.0080(2) 0.40164(16) -0.03137(15) 0.0180(8) Uani 1 1 d . . .
O5 O -0.1746(2) 0.56273(19) 0.10997(16) 0.0241(9) Uani 1 1 d . B .
O6 O -0.0015(2) 0.64415(17) 0.16441(16) 0.0208(8) Uani 1 1 d . . .
O7 O 0.8253(6) 0.2658(4) 0.0649(4) 0.133(3) Uani 1 1 d . C .
N1 N 0.0263(3) 0.4160(2) 0.14247(18) 0.0151(10) Uani 1 1 d . . .
C1 C -0.0727(3) 0.4670(3) 0.2633(2) 0.0173(10) Uani 1 1 d U . .
C2 C -0.0856(3) 0.4798(2) 0.3304(2) 0.0169(10) Uani 1 1 d U . .
C3 C -0.0918(4) 0.4274(3) 0.3718(2) 0.0190(10) Uani 1 1 d U . .
H3A H -0.1007 0.4358 0.4153 0.023 Uiso 1 1 calc R . .
C4 C -0.0857(4) 0.3630(3) 0.3526(2) 0.0180(10) Uani 1 1 d U . .
C5 C -0.0747(3) 0.3516(3) 0.2870(2) 0.0166(10) Uani 1 1 d U . .
H5A H -0.0709 0.3092 0.2722 0.020 Uiso 1 1 calc R . .
C6 C -0.0693(3) 0.4025(2) 0.2428(2) 0.0136(10) Uani 1 1 d U . .
C7 C -0.0589(3) 0.3874(3) 0.1720(2) 0.0153(10) Uani 1 1 d U . .
H7A H -0.0568 0.3408 0.1668 0.018 Uiso 1 1 calc R . .
H7B H -0.1143 0.4030 0.1485 0.018 Uiso 1 1 calc R . .
C8 C 0.1091(3) 0.4047(3) 0.1861(2) 0.0166(10) Uani 1 1 d U . .
H8A H 0.1127 0.3589 0.1960 0.020 Uiso 1 1 calc R . .
H8B H 0.0994 0.4275 0.2263 0.020 Uiso 1 1 calc R . .
C9 C 0.2017(3) 0.4257(3) 0.1597(2) 0.0165(10) Uani 1 1 d U . .
C10 C 0.2747(3) 0.3810(3) 0.1561(2) 0.0181(10) Uani 1 1 d U . .
H10A H 0.2632 0.3382 0.1671 0.022 Uiso 1 1 calc R . .
C11 C 0.3630(4) 0.3981(3) 0.1370(2) 0.0177(10) Uani 1 1 d U . .
C12 C 0.3759(4) 0.4631(3) 0.1204(2) 0.0193(10) Uani 1 1 d U . .
H12A H 0.4352 0.4759 0.1073 0.023 Uiso 1 1 calc R . .
C13 C 0.3056(3) 0.5099(3) 0.1221(2) 0.0169(10) Uani 1 1 d U . .
C14 C 0.2144(4) 0.4908(3) 0.1415(2) 0.0171(10) Uani 1 1 d U . .
C15 C 0.0403(3) 0.3864(3) 0.0786(2) 0.0166(10) Uani 1 1 d U . .
H15A H 0.0215 0.3414 0.0798 0.020 Uiso 1 1 calc R . .
H15B H 0.1066 0.3880 0.0688 0.020 Uiso 1 1 calc R . .
C16 C -0.0164(4) 0.4212(3) 0.0257(2) 0.0160(11) Uani 1 1 d U . .
C17 C -0.0887(4) 0.5501(3) 0.3553(2) 0.0194(11) Uani 1 1 d U . .
C18 C 0.0058(4) 0.5828(3) 0.3417(2) 0.0260(13) Uani 1 1 d U . .
H18A H 0.0163 0.5821 0.2961 0.039 Uiso 1 1 calc R . .
H18B H 0.0557 0.5599 0.3639 0.039 Uiso 1 1 calc R . .
H18C H 0.0046 0.6267 0.3565 0.039 Uiso 1 1 calc R . .
C19 C -0.1002(4) 0.5532(3) 0.4291(2) 0.0268(13) Uani 1 1 d U . .
H19A H -0.1588 0.5335 0.4401 0.040 Uiso 1 1 calc R . .
H19B H -0.0999 0.5976 0.4428 0.040 Uiso 1 1 calc R . .
H19C H -0.0491 0.5306 0.4502 0.040 Uiso 1 1 calc R . .
C20 C -0.1734(4) 0.5864(3) 0.3253(2) 0.0217(10) Uani 1 1 d U . .
C21 C -0.1661(4) 0.6470(3) 0.2976(3) 0.0296(12) Uani 1 1 d U . .
H21A H -0.1072 0.6658 0.2931 0.036 Uiso 1 1 calc R . .
C22 C -0.2471(4) 0.6802(3) 0.2763(3) 0.0365(13) Uani 1 1 d U . .
H22A H -0.2413 0.7210 0.2579 0.044 Uiso 1 1 calc R . .
C23 C -0.3349(4) 0.6535(3) 0.2821(3) 0.0331(13) Uani 1 1 d U . .
H23A H -0.3883 0.6760 0.2681 0.040 Uiso 1 1 calc R . .
C24 C -0.3426(4) 0.5928(3) 0.3089(3) 0.0336(13) Uani 1 1 d U . .
H24A H -0.4016 0.5739 0.3126 0.040 Uiso 1 1 calc R . .
C25 C -0.2627(4) 0.5596(3) 0.3305(2) 0.0289(11) Uani 1 1 d U . .
H25A H -0.2690 0.5188 0.3487 0.035 Uiso 1 1 calc R . .
C26 C -0.0832(4) 0.3088(3) 0.4036(2) 0.0196(11) Uani 1 1 d U . .
C27 C 0.0151(4) 0.3108(3) 0.4369(2) 0.0250(13) Uani 1 1 d U . .
H27A H 0.0249 0.3524 0.4564 0.037 Uiso 1 1 calc R . .
H27B H 0.0623 0.3032 0.4055 0.037 Uiso 1 1 calc R . .
H27C H 0.0191 0.2779 0.4696 0.037 Uiso 1 1 calc R . .
C28 C -0.0947(4) 0.2414(3) 0.3734(2) 0.0277(13) Uani 1 1 d U . .
H28A H -0.1553 0.2383 0.3521 0.042 Uiso 1 1 calc R . .
H28B H -0.0895 0.2092 0.4067 0.042 Uiso 1 1 calc R . .
H28C H -0.0464 0.2346 0.3426 0.042 Uiso 1 1 calc R . .
C29 C -0.1619(4) 0.3194(3) 0.4515(2) 0.0245(11) Uani 1 1 d U . .
C30 C -0.1451(4) 0.3322(3) 0.5165(2) 0.0273(11) Uani 1 1 d U . .
H30A H -0.0834 0.3358 0.5321 0.033 Uiso 1 1 calc R . .
C31 C -0.2189(4) 0.3400(3) 0.5588(3) 0.0335(13) Uani 1 1 d U . .
H31A H -0.2060 0.3496 0.6020 0.040 Uiso 1 1 calc R . .
C32 C -0.3087(5) 0.3335(4) 0.5374(3) 0.0514(15) Uani 1 1 d U . .
H32A H -0.3578 0.3365 0.5661 0.062 Uiso 1 1 calc R . .
C33 C -0.3275(5) 0.3226(4) 0.4727(3) 0.0591(16) Uani 1 1 d U . .
H33A H -0.3894 0.3194 0.4574 0.071 Uiso 1 1 calc R . .
C34 C -0.2544(4) 0.3162(3) 0.4305(3) 0.0392(13) Uani 1 1 d U . .
H34A H -0.2681 0.3097 0.3868 0.047 Uiso 1 1 calc R . .
C35 C 0.4450(4) 0.3500(3) 0.1329(2) 0.0191(11) Uani 1 1 d U . .
C36 C 0.4751(4) 0.3475(3) 0.0618(3) 0.0378(15) Uani 1 1 d U . .
H36A H 0.4939 0.3899 0.0483 0.057 Uiso 1 1 calc R . .
H36B H 0.4232 0.3329 0.0350 0.057 Uiso 1 1 calc R . .
H36C H 0.5270 0.3181 0.0579 0.057 Uiso 1 1 calc R . .
C37 C 0.4160(4) 0.2821(3) 0.1525(3) 0.0319(14) Uani 1 1 d U . .
H37A H 0.3966 0.2824 0.1965 0.048 Uiso 1 1 calc R . .
H37B H 0.4684 0.2532 0.1483 0.048 Uiso 1 1 calc R . .
H37C H 0.3647 0.2678 0.1250 0.048 Uiso 1 1 calc R . .
C38 C 0.5277(4) 0.3698(3) 0.1778(2) 0.0220(11) Uani 1 1 d U . .
C39 C 0.6173(4) 0.3459(3) 0.1685(3) 0.0277(12) Uani 1 1 d U . .
H39A H 0.6281 0.3198 0.1329 0.033 Uiso 1 1 calc R . .
C40 C 0.6912(4) 0.3601(3) 0.2111(3) 0.0330(13) Uani 1 1 d U . .
H40A H 0.7509 0.3440 0.2031 0.040 Uiso 1 1 calc R . .
C41 C 0.6776(4) 0.3975(3) 0.2647(3) 0.0327(13) Uani 1 1 d U . .
H41A H 0.7273 0.4065 0.2934 0.039 Uiso 1 1 calc R . .
C42 C 0.5894(4) 0.4212(3) 0.2751(3) 0.0280(12) Uani 1 1 d U . .
H42A H 0.5792 0.4466 0.3113 0.034 Uiso 1 1 calc R . .
C43 C 0.5146(4) 0.4079(3) 0.2323(2) 0.0243(11) Uani 1 1 d U . .
H43A H 0.4553 0.4246 0.2402 0.029 Uiso 1 1 calc R . .
C44 C 0.3274(4) 0.5813(3) 0.1070(2) 0.0202(11) Uani 1 1 d U . .
C45 C 0.2576(4) 0.6077(3) 0.0553(2) 0.0275(13) Uani 1 1 d U . .
H45A H 0.2722 0.6521 0.0465 0.041 Uiso 1 1 calc R . .
H45B H 0.1947 0.6047 0.0707 0.041 Uiso 1 1 calc R . .
H45C H 0.2625 0.5828 0.0164 0.041 Uiso 1 1 calc R . .
C46 C 0.4267(4) 0.5888(3) 0.0797(3) 0.0300(14) Uani 1 1 d U . .
H46A H 0.4726 0.5728 0.1106 0.045 Uiso 1 1 calc R . .
H46B H 0.4387 0.6337 0.0714 0.045 Uiso 1 1 calc R . .
H46C H 0.4306 0.5648 0.0403 0.045 Uiso 1 1 calc R . .
C47 C 0.3297(4) 0.6223(3) 0.1689(2) 0.0229(11) Uani 1 1 d U . .
C48 C 0.3240(4) 0.6898(3) 0.1665(3) 0.0301(12) Uani 1 1 d U . .
H48A H 0.3121 0.7098 0.1269 0.036 Uiso 1 1 calc R . .
C49 C 0.3354(4) 0.7275(3) 0.2211(3) 0.0364(13) Uani 1 1 d U . .
H49A H 0.3303 0.7723 0.2178 0.044 Uiso 1 1 calc R . .
C50 C 0.3539(5) 0.6999(3) 0.2797(3) 0.0421(14) Uani 1 1 d U . .
H50A H 0.3622 0.7253 0.3165 0.051 Uiso 1 1 calc R . .
C51 C 0.3601(5) 0.6334(3) 0.2837(3) 0.0471(14) Uani 1 1 d U . .
H51A H 0.3725 0.6138 0.3235 0.056 Uiso 1 1 calc R . .
C52 C 0.3481(4) 0.5952(3) 0.2286(3) 0.0346(12) Uani 1 1 d U . .
H52A H 0.3527 0.5505 0.2323 0.041 Uiso 1 1 calc R . .
C53 C -0.2245(4) 0.5719(3) 0.0486(3) 0.0356(14) Uani 1 1 d U B .
H53A H -0.1951 0.5472 0.0149 0.043 Uiso 1 1 calc R . .
H53B H -0.2247 0.6172 0.0365 0.043 Uiso 1 1 calc R . .
C54 C -0.3230(4) 0.5486(4) 0.0587(3) 0.0481(16) Uani 1 1 d U . .
H54A H -0.3761 0.5578 0.0332 0.058 Uiso 1 1 calc R A 1
C55 C -0.3343(9) 0.5502(8) 0.1338(5) 0.037(2) Uani 0.50 1 d PU B 2
H55A H -0.3603 0.5912 0.1475 0.045 Uiso 0.50 1 calc PR B 2
H55B H -0.3746 0.5154 0.1479 0.045 Uiso 0.50 1 calc PR B 2
C55' C -0.3194(9) 0.5126(8) 0.1106(6) 0.041(2) Uani 0.50 1 d PU B 1
H55C H -0.3555 0.4760 0.1181 0.050 Uiso 0.50 1 calc PR B 1
C56 C -0.2436(4) 0.5423(4) 0.1573(3) 0.0421(12) Uani 1 1 d U . .
H56A H -0.2424 0.5461 0.2021 0.050 Uiso 1 1 calc R B 1
C57 C 0.0833(4) 0.6726(3) 0.1931(3) 0.0304(12) Uani 1 1 d U . .
H57A H 0.1387 0.6485 0.1811 0.036 Uiso 1 1 calc R . .
H57B H 0.0802 0.6735 0.2398 0.036 Uiso 1 1 calc R . .
C58 C 0.0854(4) 0.7399(3) 0.1660(3) 0.0373(14) Uani 1 1 d U . .
H58A H 0.1113 0.7405 0.1232 0.045 Uiso 1 1 calc R . .
H58B H 0.1216 0.7688 0.1940 0.045 Uiso 1 1 calc R . .
C59 C -0.0181(4) 0.7578(3) 0.1641(3) 0.0373(15) Uani 1 1 d U . .
H59A H -0.0394 0.7700 0.2065 0.045 Uiso 1 1 calc R . .
H59B H -0.0309 0.7929 0.1340 0.045 Uiso 1 1 calc R . .
C60 C -0.0639(4) 0.6955(3) 0.1411(3) 0.0302(13) Uani 1 1 d U . .
H60A H -0.1260 0.6909 0.1589 0.036 Uiso 1 1 calc R . .
H60B H -0.0697 0.6947 0.0944 0.036 Uiso 1 1 calc R . .
C61 C 0.9128(6) 0.2336(5) 0.0324(4) 0.085(2) Uani 1 1 d U C .
C62 C 0.8681(6) 0.1876(4) -0.0128(4) 0.076(2) Uani 1 1 d U . .
C63 C 0.8037(14) 0.1584(10) 0.0201(10) 0.074(3) Uani 0.50 1 d PU C 2
C63' C 0.7727(14) 0.1799(11) 0.0022(11) 0.078(3) Uani 0.50 1 d PU C 1
C64 C 0.7381(6) 0.2243(4) 0.0398(4) 0.076(2) Uani 1 1 d U . .
C65 C 0.1806(6) 0.4384(4) 0.3641(4) 0.0607(18) Uani 1 1 d U . .
C66 C 0.2335(7) 0.4944(4) 0.3395(4) 0.0561(18) Uani 0.80 1 d PU D 2
C67 C 0.3384(7) 0.4770(4) 0.3400(5) 0.0502(17) Uani 0.80 1 d PU D 2
C66' C 0.209(3) 0.4675(18) 0.4150(16) 0.056(3) Uani 0.20 1 d PU D 1
C67' C 0.316(3) 0.4785(17) 0.4205(17) 0.057(3) Uani 0.20 1 d PU D 1
C68 C 0.2433(7) 0.3832(4) 0.3498(4) 0.0735(18) Uani 1 1 d U D .
O8 O 0.3397(6) 0.4176(6) 0.3583(5) 0.196(5) Uani 1 1 d U . .
C69 C -0.4807(8) 0.4528(6) 0.5337(6) 0.117(3) Uani 1 1 d U . .
C71 C -0.5961(11) 0.5151(8) 0.5268(7) 0.158(4) Uani 1 1 d U . .
C70 C -0.516(2) 0.5238(16) 0.5278(14) 0.138(4) Uani 0.50 1 d PU . 1
C70' C -0.5507(18) 0.4879(14) 0.5728(12) 0.127(4) Uani 0.50 1 d PU . 1


_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 O1 2.164(3) . ?
Y1 O2 2.167(3) . ?
Y1 O3 2.326(3) . ?
Y1 O4 2.373(3) 3_565 ?
Y1 O6 2.387(4) . ?
Y1 O5 2.441(3) . ?
Y1 N1 2.538(4) . ?
O1 C1 1.328(6) . ?
O2 C14 1.333(6) . ?
O3 C16 1.263(6) . ?
O4 C16 1.258(5) . ?
O4 Y1 2.374(3) 3_565 ?
O5 C53 1.451(6) . ?
O5 C56 1.467(6) . ?
O6 C57 1.454(6) . ?
O6 C60 1.457(6) . ?
O7 C61 1.577(11) . ?
O7 C64 1.584(10) . ?
N1 C15 1.474(6) . ?
N1 C8 1.483(6) . ?
N1 C7 1.493(6) . ?
C1 C6 1.401(7) . ?
C1 C2 1.430(6) . ?
C2 C3 1.387(7) . ?
C2 C17 1.543(7) . ?
C3 C4 1.394(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(6) . ?
C4 C26 1.540(7) . ?
C5 C6 1.400(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.510(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.393(7) . ?
C9 C14 1.410(7) . ?
C10 C11 1.373(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.402(7) . ?
C11 C35 1.536(7) . ?
C12 C13 1.390(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.423(7) . ?
C13 C44 1.543(7) . ?
C15 C16 1.524(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C20 1.535(7) . ?
C17 C18 1.537(7) . ?
C17 C19 1.543(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.383(7) . ?
C20 C25 1.392(7) . ?
C21 C22 1.402(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(8) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C29 1.531(7) . ?
C26 C28 1.532(7) . ?
C26 C27 1.541(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.376(8) . ?
C29 C30 1.386(7) . ?
C30 C31 1.393(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.348(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.378(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.381(8) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C37 1.521(7) . ?
C35 C38 1.535(7) . ?
C35 C36 1.545(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.383(7) . ?
C38 C43 1.392(7) . ?
C39 C40 1.385(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.372(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.369(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.394(7) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C47 1.538(7) . ?
C44 C45 1.541(7) . ?
C44 C46 1.541(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.377(7) . ?
C47 C48 1.398(8) . ?
C48 C49 1.381(8) . ?
C48 H48A 0.9300 . ?
C49 C50 1.361(8) . ?
C49 H49A 0.9300 . ?
C50 C51 1.381(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.393(8) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.501(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55' 1.306(14) . ?
C54 C55 1.567(12) . ?
C54 H54A 0.9300 . ?
C55 C56 1.375(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55' C56 1.556(15) . ?
C55' H55C 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.501(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.516(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.513(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.466(10) . ?
C62 C63 1.30(2) . ?
C62 C63' 1.41(2) . ?
C63 C64 1.71(2) . ?
C63' C64 1.31(2) . ?
C65 C66' 1.27(4) . ?
C65 C66 1.479(11) . ?
C65 C68 1.482(10) . ?
C66 C67 1.534(13) . ?
C67 O8 1.285(13) . ?
C66' C67' 1.54(5) . ?
C67' O8 1.84(3) . ?
C68 O8 1.551(12) . ?
C69 C70 1.36(3) 3_466 ?
C69 C70' 1.49(3) . ?
C69 C70 1.56(3) . ?
C69 C71 1.811(17) 3_466 ?
C71 C70 1.15(3) . ?
C71 C70' 1.27(3) . ?
C71 C69 1.811(17) 3_466 ?
C70 C70' 1.30(3) . ?
C70 C69 1.36(3) 3_466 ?
C70 C70 1.59(5) 3_466 ?

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
O1 Y1 O2 101.88(12) . . ?
O1 Y1 O3 116.28(12) . . ?
O2 Y1 O3 114.95(12) . . ?
O1 Y1 O4 154.72(12) . 3_565 ?
O2 Y1 O4 92.44(12) . 3_565 ?
O3 Y1 O4 74.78(11) . 3_565 ?
O1 Y1 O6 84.37(12) . . ?
O2 Y1 O6 86.69(13) . . ?
O3 Y1 O6 143.79(12) . . ?
O4 Y1 O6 75.67(11) 3_565 . ?
O1 Y1 O5 79.06(12) . . ?
O2 Y1 O5 168.40(14) . . ?
O3 Y1 O5 74.12(12) . . ?
O4 Y1 O5 82.84(12) 3_565 . ?
O6 Y1 O5 81.88(12) . . ?
O1 Y1 N1 75.87(12) . . ?
O2 Y1 N1 75.82(13) . . ?
O3 Y1 N1 66.15(12) . . ?
O4 Y1 N1 128.37(12) 3_565 . ?
O6 Y1 N1 150.03(12) . . ?
O5 Y1 N1 115.38(13) . . ?
C1 O1 Y1 143.0(3) . . ?
C14 O2 Y1 140.7(3) . . ?
C16 O3 Y1 119.5(3) . . ?
C16 O4 Y1 127.9(3) . 3_565 ?
C53 O5 C56 107.6(4) . . ?
C53 O5 Y1 126.8(3) . . ?
C56 O5 Y1 120.2(3) . . ?
C57 O6 C60 109.3(4) . . ?
C57 O6 Y1 123.0(3) . . ?
C60 O6 Y1 123.9(3) . . ?
C61 O7 C64 104.4(7) . . ?
C15 N1 C8 110.9(4) . . ?
C15 N1 C7 109.5(4) . . ?
C8 N1 C7 109.1(4) . . ?
C15 N1 Y1 108.3(3) . . ?
C8 N1 Y1 112.5(3) . . ?
C7 N1 Y1 106.4(3) . . ?
O1 C1 C6 119.6(4) . . ?
O1 C1 C2 121.9(5) . . ?
C6 C1 C2 118.5(5) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 C17 121.8(4) . . ?
C1 C2 C17 120.3(4) . . ?
C2 C3 C4 124.4(5) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C26 123.0(5) . . ?
C3 C4 C26 120.0(4) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 C7 119.2(5) . . ?
C1 C6 C7 119.8(4) . . ?
N1 C7 C6 114.6(4) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 114.9(4) . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C14 121.3(5) . . ?
C10 C9 C8 119.1(5) . . ?
C14 C9 C8 119.5(5) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 116.3(5) . . ?
C10 C11 C35 123.4(5) . . ?
C12 C11 C35 120.3(5) . . ?
C13 C12 C11 124.2(5) . . ?
C13 C12 H12A 117.9 . . ?
C11 C12 H12A 117.9 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 C44 120.7(4) . . ?
C14 C13 C44 120.8(5) . . ?
O2 C14 C9 119.4(4) . . ?
O2 C14 C13 123.0(5) . . ?
C9 C14 C13 117.6(5) . . ?
N1 C15 C16 111.6(4) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O4 C16 O3 124.9(5) . . ?
O4 C16 C15 117.6(5) . . ?
O3 C16 C15 117.4(4) . . ?
C20 C17 C18 113.0(4) . . ?
C20 C17 C19 106.1(4) . . ?
C18 C17 C19 106.2(4) . . ?
C20 C17 C2 110.8(4) . . ?
C18 C17 C2 108.6(4) . . ?
C19 C17 C2 112.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.1(5) . . ?
C21 C20 C17 123.0(5) . . ?
C25 C20 C17 118.7(5) . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 118.9(6) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C20 121.2(6) . . ?
C24 C25 H25A 119.4 . . ?
C20 C25 H25A 119.4 . . ?
C29 C26 C28 108.8(4) . . ?
C29 C26 C4 109.7(4) . . ?
C28 C26 C4 112.4(4) . . ?
C29 C26 C27 112.0(4) . . ?
C28 C26 C27 107.0(5) . . ?
C4 C26 C27 107.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 117.1(5) . . ?
C34 C29 C26 119.8(5) . . ?
C30 C29 C26 123.2(5) . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C34 120.1(7) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 121.6(6) . . ?
C29 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C37 C35 C38 107.1(4) . . ?
C37 C35 C11 111.8(4) . . ?
C38 C35 C11 111.3(4) . . ?
C37 C35 C36 107.9(5) . . ?
C38 C35 C36 111.1(4) . . ?
C11 C35 C36 107.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.2(5) . . ?
C39 C38 C35 120.8(5) . . ?
C43 C38 C35 121.7(5) . . ?
C38 C39 C40 121.4(5) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C42 C41 C40 118.5(6) . . ?
C42 C41 H41A 120.7 . . ?
C40 C41 H41A 120.7 . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C38 C43 C42 120.8(5) . . ?
C38 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C47 C44 C45 112.5(5) . . ?
C47 C44 C46 104.5(4) . . ?
C45 C44 C46 106.7(4) . . ?
C47 C44 C13 111.0(4) . . ?
C45 C44 C13 110.6(4) . . ?
C46 C44 C13 111.3(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 116.6(5) . . ?
C52 C47 C44 121.6(5) . . ?
C48 C47 C44 121.4(5) . . ?
C49 C48 C47 122.0(6) . . ?
C49 C48 H48A 119.0 . . ?
C47 C48 H48A 119.0 . . ?
C50 C49 C48 120.6(6) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C51 118.8(6) . . ?
C49 C50 H50A 120.6 . . ?
C51 C50 H50A 120.6 . . ?
C50 C51 C52 120.6(6) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
C47 C52 C51 121.4(6) . . ?
C47 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
O5 C53 C54 105.8(4) . . ?
O5 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O5 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C55' C54 C53 106.4(7) . . ?
C55' C54 C55 36.9(8) . . ?
C53 C54 C55 104.5(6) . . ?
C55' C54 H54A 126.8 . . ?
C53 C54 H54A 126.8 . . ?
C55 C54 H54A 117.3 . . ?
C56 C55 C54 103.3(8) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
C54 C55' C56 107.3(11) . . ?
C54 C55' H55C 126.3 . . ?
C56 C55' H55C 126.3 . . ?
C55 C56 O5 111.5(7) . . ?
C55 C56 C55' 36.8(7) . . ?
O5 C56 C55' 99.3(6) . . ?
C55 C56 H56A 109.6 . . ?
O5 C56 H56A 130.3 . . ?
C55' C56 H56A 130.3 . . ?
O6 C57 C58 104.3(5) . . ?
O6 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
O6 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C57 C58 C59 102.0(5) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 102.1(5) . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
O6 C60 C59 105.3(4) . . ?
O6 C60 H60A 110.7 . . ?
C59 C60 H60A 110.7 . . ?
O6 C60 H60B 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C62 C61 O7 102.3(7) . . ?
C63 C62 C63' 30.5(14) . . ?
C63 C62 C61 105.4(11) . . ?
C63' C62 C61 109.6(11) . . ?
C62 C63 C64 98.7(14) . . ?
C64 C63' C62 115.5(16) . . ?
C63' C64 O7 105.9(11) . . ?
C63' C64 C63 23.2(14) . . ?
O7 C64 C63 94.8(9) . . ?
C66' C65 C66 76.3(18) . . ?
C66' C65 C68 110.7(18) . . ?
C66 C65 C68 102.7(7) . . ?
C65 C66 C67 108.5(7) . . ?
O8 C67 C66 103.5(9) . . ?
C65 C66' C67' 115(3) . . ?
C66' C67' O8 93(2) . . ?
C65 C68 O8 99.1(7) . . ?
C67 O8 C68 113.5(10) . . ?
C67 O8 C67' 63.3(14) . . ?
C68 O8 C67' 102.2(14) . . ?
C70 C69 C70' 109(2) 3_466 . ?
C70 C69 C70 66(2) 3_466 . ?
C70' C69 C70 50.3(13) . . ?
C70 C69 C71 39.4(13) 3_466 3_466 ?
C70' C69 C71 128.3(14) . 3_466 ?
C70 C69 C71 78.4(14) . 3_466 ?
C70 C71 C70' 65(2) . . ?
C70 C71 C69 48.8(18) . 3_466 ?
C70' C71 C69 112.2(17) . 3_466 ?
C71 C70 C70' 62(2) . . ?
C71 C70 C69 92(2) . 3_466 ?
C70' C70 C69 151(3) . 3_466 ?
C71 C70 C69 100(3) . . ?
C70' C70 C69 62.1(19) . . ?
C69 C70 C69 114(2) 3_466 . ?
C71 C70 C70 101(3) . 3_466 ?
C70' C70 C70 107(3) . 3_466 ?
C69 C70 C70 63.0(19) 3_466 3_466 ?
C69 C70 C70 51.2(19) . 3_466 ?
C71 C70' C70 53.3(17) . . ?
C71 C70' C69 98.3(18) . . ?
C70 C70' C69 67.6(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Y1 O1 C1 -72.8(5) . . . . ?
O3 Y1 O1 C1 53.0(5) . . . . ?
O4 Y1 O1 C1 164.0(4) 3_565 . . . ?
O6 Y1 O1 C1 -158.2(5) . . . . ?
O5 Y1 O1 C1 119.0(5) . . . . ?
N1 Y1 O1 C1 -0.9(5) . . . . ?
O1 Y1 O2 C14 93.7(5) . . . . ?
O3 Y1 O2 C14 -32.9(5) . . . . ?
O4 Y1 O2 C14 -107.2(5) 3_565 . . . ?
O6 Y1 O2 C14 177.3(5) . . . . ?
O5 Y1 O2 C14 -172.8(5) . . . . ?
N1 Y1 O2 C14 21.8(4) . . . . ?
O1 Y1 O3 C16 -94.8(3) . . . . ?
O2 Y1 O3 C16 24.1(4) . . . . ?
O4 Y1 O3 C16 109.6(3) 3_565 . . . ?
O6 Y1 O3 C16 145.9(3) . . . . ?
O5 Y1 O3 C16 -163.6(3) . . . . ?
N1 Y1 O3 C16 -35.8(3) . . . . ?
O1 Y1 O5 C53 -164.5(5) . . . . ?
O2 Y1 O5 C53 99.7(7) . . . . ?
O3 Y1 O5 C53 -43.0(4) . . . . ?
O4 Y1 O5 C53 33.2(4) 3_565 . . . ?
O6 Y1 O5 C53 109.7(4) . . . . ?
N1 Y1 O5 C53 -96.1(4) . . . . ?
O1 Y1 O5 C56 -13.8(4) . . . . ?
O2 Y1 O5 C56 -109.6(7) . . . . ?
O3 Y1 O5 C56 107.7(4) . . . . ?
O4 Y1 O5 C56 -176.1(4) 3_565 . . . ?
O6 Y1 O5 C56 -99.6(4) . . . . ?
N1 Y1 O5 C56 54.6(4) . . . . ?
O1 Y1 O6 C57 94.9(4) . . . . ?
O2 Y1 O6 C57 -7.4(4) . . . . ?
O3 Y1 O6 C57 -136.9(3) . . . . ?
O4 Y1 O6 C57 -100.8(4) 3_565 . . . ?
O5 Y1 O6 C57 174.6(4) . . . . ?
N1 Y1 O6 C57 46.4(5) . . . . ?
O1 Y1 O6 C60 -109.5(4) . . . . ?
O2 Y1 O6 C60 148.2(4) . . . . ?
O3 Y1 O6 C60 18.7(4) . . . . ?
O4 Y1 O6 C60 54.8(4) 3_565 . . . ?
O5 Y1 O6 C60 -29.8(4) . . . . ?
N1 Y1 O6 C60 -158.1(3) . . . . ?
O1 Y1 N1 C15 159.8(3) . . . . ?
O2 Y1 N1 C15 -93.8(3) . . . . ?
O3 Y1 N1 C15 32.2(3) . . . . ?
O4 Y1 N1 C15 -12.1(4) 3_565 . . . ?
O6 Y1 N1 C15 -149.9(3) . . . . ?
O5 Y1 N1 C15 89.4(3) . . . . ?
O1 Y1 N1 C8 -77.2(3) . . . . ?
O2 Y1 N1 C8 29.2(3) . . . . ?
O3 Y1 N1 C8 155.1(3) . . . . ?
O4 Y1 N1 C8 110.9(3) 3_565 . . . ?
O6 Y1 N1 C8 -27.0(4) . . . . ?
O5 Y1 N1 C8 -147.6(3) . . . . ?
O1 Y1 N1 C7 42.2(3) . . . . ?
O2 Y1 N1 C7 148.6(3) . . . . ?
O3 Y1 N1 C7 -85.5(3) . . . . ?
O4 Y1 N1 C7 -129.7(3) 3_565 . . . ?
O6 Y1 N1 C7 92.4(3) . . . . ?
O5 Y1 N1 C7 -28.2(3) . . . . ?
Y1 O1 C1 C6 -19.7(8) . . . . ?
Y1 O1 C1 C2 158.9(4) . . . . ?
O1 C1 C2 C3 -177.1(5) . . . . ?
C6 C1 C2 C3 1.4(7) . . . . ?
O1 C1 C2 C17 0.8(7) . . . . ?
C6 C1 C2 C17 179.4(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C17 C2 C3 C4 -177.4(5) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C2 C3 C4 C26 173.6(5) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C26 C4 C5 C6 -174.4(5) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
O1 C1 C6 C5 176.2(4) . . . . ?
C2 C1 C6 C5 -2.4(7) . . . . ?
O1 C1 C6 C7 -3.4(7) . . . . ?
C2 C1 C6 C7 178.0(4) . . . . ?
C15 N1 C7 C6 167.4(4) . . . . ?
C8 N1 C7 C6 45.8(6) . . . . ?
Y1 N1 C7 C6 -75.8(4) . . . . ?
C5 C6 C7 N1 -122.1(5) . . . . ?
C1 C6 C7 N1 57.4(6) . . . . ?
C15 N1 C8 C9 54.0(6) . . . . ?
C7 N1 C8 C9 174.8(4) . . . . ?
Y1 N1 C8 C9 -67.4(5) . . . . ?
N1 C8 C9 C10 -124.4(5) . . . . ?
N1 C8 C9 C14 58.3(6) . . . . ?
C14 C9 C10 C11 2.2(7) . . . . ?
C8 C9 C10 C11 -175.2(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C9 C10 C11 C35 179.7(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C35 C11 C12 C13 179.5(4) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C11 C12 C13 C44 176.3(5) . . . . ?
Y1 O2 C14 C9 -38.2(7) . . . . ?
Y1 O2 C14 C13 143.1(4) . . . . ?
C10 C9 C14 O2 178.5(4) . . . . ?
C8 C9 C14 O2 -4.2(7) . . . . ?
C10 C9 C14 C13 -2.7(7) . . . . ?
C8 C9 C14 C13 174.6(4) . . . . ?
C12 C13 C14 O2 -179.4(4) . . . . ?
C44 C13 C14 O2 3.8(7) . . . . ?
C12 C13 C14 C9 1.9(7) . . . . ?
C44 C13 C14 C9 -174.9(4) . . . . ?
C8 N1 C15 C16 -153.5(4) . . . . ?
C7 N1 C15 C16 86.0(5) . . . . ?
Y1 N1 C15 C16 -29.6(4) . . . . ?
Y1 O4 C16 O3 38.8(7) 3_565 . . . ?
Y1 O4 C16 C15 -136.6(4) 3_565 . . . ?
Y1 O3 C16 O4 -143.2(4) . . . . ?
Y1 O3 C16 C15 32.3(5) . . . . ?
N1 C15 C16 O4 177.9(4) . . . . ?
N1 C15 C16 O3 2.1(6) . . . . ?
C3 C2 C17 C20 -118.8(5) . . . . ?
C1 C2 C17 C20 63.4(6) . . . . ?
C3 C2 C17 C18 116.5(5) . . . . ?
C1 C2 C17 C18 -61.3(6) . . . . ?
C3 C2 C17 C19 -0.5(7) . . . . ?
C1 C2 C17 C19 -178.4(4) . . . . ?
C18 C17 C20 C21 -9.1(7) . . . . ?
C19 C17 C20 C21 106.9(5) . . . . ?
C2 C17 C20 C21 -131.3(5) . . . . ?
C18 C17 C20 C25 175.8(5) . . . . ?
C19 C17 C20 C25 -68.2(6) . . . . ?
C2 C17 C20 C25 53.6(6) . . . . ?
C25 C20 C21 C22 0.8(8) . . . . ?
C17 C20 C21 C22 -174.3(5) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C17 C20 C25 C24 174.8(5) . . . . ?
C5 C4 C26 C29 -136.9(5) . . . . ?
C3 C4 C26 C29 48.3(6) . . . . ?
C5 C4 C26 C28 -15.8(7) . . . . ?
C3 C4 C26 C28 169.5(5) . . . . ?
C5 C4 C26 C27 101.4(6) . . . . ?
C3 C4 C26 C27 -73.3(6) . . . . ?
C28 C26 C29 C34 -59.1(7) . . . . ?
C4 C26 C29 C34 64.3(7) . . . . ?
C27 C26 C29 C34 -177.1(6) . . . . ?
C28 C26 C29 C30 120.9(6) . . . . ?
C4 C26 C29 C30 -115.8(6) . . . . ?
C27 C26 C29 C30 2.9(8) . . . . ?
C34 C29 C30 C31 1.6(9) . . . . ?
C26 C29 C30 C31 -178.4(5) . . . . ?
C29 C30 C31 C32 1.5(10) . . . . ?
C30 C31 C32 C33 -3.3(11) . . . . ?
C31 C32 C33 C34 2.0(12) . . . . ?
C30 C29 C34 C33 -3.0(10) . . . . ?
C26 C29 C34 C33 177.0(6) . . . . ?
C32 C33 C34 C29 1.3(12) . . . . ?
C10 C11 C35 C37 0.1(7) . . . . ?
C12 C11 C35 C37 -179.6(5) . . . . ?
C10 C11 C35 C38 -119.7(5) . . . . ?
C12 C11 C35 C38 60.7(6) . . . . ?
C10 C11 C35 C36 118.4(5) . . . . ?
C12 C11 C35 C36 -61.2(6) . . . . ?
C37 C35 C38 C39 76.9(6) . . . . ?
C11 C35 C38 C39 -160.6(5) . . . . ?
C36 C35 C38 C39 -40.7(7) . . . . ?
C37 C35 C38 C43 -97.6(6) . . . . ?
C11 C35 C38 C43 24.9(7) . . . . ?
C36 C35 C38 C43 144.8(5) . . . . ?
C43 C38 C39 C40 -1.0(9) . . . . ?
C35 C38 C39 C40 -175.7(5) . . . . ?
C38 C39 C40 C41 1.2(9) . . . . ?
C39 C40 C41 C42 -0.7(9) . . . . ?
C40 C41 C42 C43 0.0(9) . . . . ?
C39 C38 C43 C42 0.3(8) . . . . ?
C35 C38 C43 C42 175.0(5) . . . . ?
C41 C42 C43 C38 0.2(9) . . . . ?
C12 C13 C44 C47 -106.1(5) . . . . ?
C14 C13 C44 C47 70.6(6) . . . . ?
C12 C13 C44 C45 128.2(5) . . . . ?
C14 C13 C44 C45 -55.0(6) . . . . ?
C12 C13 C44 C46 9.8(6) . . . . ?
C14 C13 C44 C46 -173.5(4) . . . . ?
C45 C44 C47 C52 148.7(5) . . . . ?
C46 C44 C47 C52 -95.9(6) . . . . ?
C13 C44 C47 C52 24.1(7) . . . . ?
C45 C44 C47 C48 -38.8(7) . . . . ?
C46 C44 C47 C48 76.6(6) . . . . ?
C13 C44 C47 C48 -163.4(5) . . . . ?
C52 C47 C48 C49 -0.5(9) . . . . ?
C44 C47 C48 C49 -173.4(5) . . . . ?
C47 C48 C49 C50 0.8(10) . . . . ?
C48 C49 C50 C51 -0.6(10) . . . . ?
C49 C50 C51 C52 0.3(11) . . . . ?
C48 C47 C52 C51 0.2(9) . . . . ?
C44 C47 C52 C51 173.0(6) . . . . ?
C50 C51 C52 C47 -0.1(10) . . . . ?
C56 O5 C53 C54 -6.8(7) . . . . ?
Y1 O5 C53 C54 146.8(4) . . . . ?
O5 C53 C54 C55' -17.9(10) . . . . ?
O5 C53 C54 C55 20.4(9) . . . . ?
C55' C54 C55 C56 70.9(14) . . . . ?
C53 C54 C55 C56 -27.1(11) . . . . ?
C53 C54 C55' C56 34.2(11) . . . . ?
C55 C54 C55' C56 -58.4(12) . . . . ?
C54 C55 C56 O5 23.9(12) . . . . ?
C54 C55 C56 C55' -52.5(10) . . . . ?
C53 O5 C56 C55 -11.8(10) . . . . ?
Y1 O5 C56 C55 -167.5(8) . . . . ?
C53 O5 C56 C55' 24.4(8) . . . . ?
Y1 O5 C56 C55' -131.3(6) . . . . ?
C54 C55' C56 C55 76.2(15) . . . . ?
C54 C55' C56 O5 -37.3(10) . . . . ?
C60 O6 C57 C58 -19.3(6) . . . . ?
Y1 O6 C57 C58 139.4(4) . . . . ?
O6 C57 C58 C59 37.0(6) . . . . ?
C57 C58 C59 C60 -40.5(6) . . . . ?
C57 O6 C60 C59 -6.5(6) . . . . ?
Y1 O6 C60 C59 -164.9(3) . . . . ?
C58 C59 C60 O6 29.3(6) . . . . ?
C64 O7 C61 C62 8.5(9) . . . . ?
O7 C61 C62 C63 -45.8(14) . . . . ?
O7 C61 C62 C63' -14.1(14) . . . . ?
C63' C62 C63 C64 -43(3) . . . . ?
C61 C62 C63 C64 59.7(13) . . . . ?
C63 C62 C63' C64 103(4) . . . . ?
C61 C62 C63' C64 16(2) . . . . ?
C62 C63' C64 O7 -9(2) . . . . ?
C62 C63' C64 C63 -73(3) . . . . ?
C61 O7 C64 C63' -0.1(14) . . . . ?
C61 O7 C64 C63 20.7(10) . . . . ?
C62 C63 C64 C63' 71(3) . . . . ?
C62 C63 C64 O7 -48.9(13) . . . . ?
C66' C65 C66 C67 83.6(19) . . . . ?
C68 C65 C66 C67 -25.0(9) . . . . ?
C65 C66 C67 O8 3.9(11) . . . . ?
C66 C65 C66' C67' -55(3) . . . . ?
C68 C65 C66' C67' 43(3) . . . . ?
C65 C66' C67' O8 -17(3) . . . . ?
C66' C65 C68 O8 -47(2) . . . . ?
C66 C65 C68 O8 32.6(8) . . . . ?
C66 C67 O8 C68 19.1(12) . . . . ?
C66 C67 O8 C67' -73.2(16) . . . . ?
C65 C68 O8 C67 -34.7(11) . . . . ?
C65 C68 O8 C67' 31.3(13) . . . . ?
C66' C67' O8 C67 99(2) . . . . ?
C66' C67' O8 C68 -12(2) . . . . ?
C69 C71 C70 C70' -166(3) 3_466 . . . ?
C70' C71 C70 C69 166(3) . . . 3_466 ?
C70' C71 C70 C69 51(2) . . . . ?
C69 C71 C70 C69 -115(2) 3_466 . . . ?
C70' C71 C70 C70 103(3) . . . 3_466 ?
C69 C71 C70 C70 -63(2) 3_466 . . 3_466 ?
C70 C69 C70 C71 97(3) 3_466 . . . ?
C70' C69 C70 C71 -51(2) . . . . ?
C71 C69 C70 C71 136(2) 3_466 . . . ?
C70 C69 C70 C70' 147(3) 3_466 . . . ?
C71 C69 C70 C70' -173(2) 3_466 . . . ?
C70 C69 C70 C69 0.001(2) 3_466 . . 3_466 ?
C70' C69 C70 C69 -147(3) . . . 3_466 ?
C71 C69 C70 C69 39.3(17) 3_466 . . 3_466 ?
C70' C69 C70 C70 -147(3) . . . 3_466 ?
C71 C69 C70 C70 39.3(17) 3_466 . . 3_466 ?
C69 C71 C70' C70 11(2) 3_466 . . . ?
C70 C71 C70' C69 -54(2) . . . . ?
C69 C71 C70' C69 -43(2) 3_466 . . . ?
C69 C70 C70' C71 -30(5) 3_466 . . . ?
C69 C70 C70' C71 -120(2) . . . . ?
C70 C70 C70' C71 -94(3) 3_466 . . . ?
C71 C70 C70' C69 120(2) . . . . ?
C69 C70 C70' C69 90(6) 3_466 . . . ?
C70 C70 C70' C69 26(3) 3_466 . . . ?
C70 C69 C70' C71 13(3) 3_466 . . . ?
C70 C69 C70' C71 44.5(19) . . . . ?
C71 C69 C70' C71 53(3) 3_466 . . . ?
C70 C69 C70' C70 -31(3) 3_466 . . . ?
C71 C69 C70' C70 8(3) 3_466 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_hy152
_database_code_depnum_ccdc_archive 'CCDC 1471747'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H140 La2 N2 O14, C7, 2(C7 H8 O)'
_chemical_formula_sum            'C127 H156 La2 N2 O16'
_chemical_formula_weight         2244.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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'
'-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                   30.3307(9)
_cell_length_b                   14.8817(4)
_cell_length_c                   28.1672(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.965(3)
_cell_angle_gamma                90.00
_cell_volume                     12023.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10154
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      28.5950

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4696
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25503
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11797
_reflns_number_gt                9442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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)+(0.0780P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11797
_refine_ls_number_parameters     672
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
La1 La 0.206504(6) 0.334368(13) 0.028963(6) 0.01825(8) Uani 1 1 d . . .
O1 O 0.16927(7) 0.32832(15) -0.05972(8) 0.0213(5) Uani 1 1 d . . .
O2 O 0.18332(8) 0.32680(16) 0.09804(8) 0.0257(6) Uani 1 1 d . . .
O3 O 0.22625(8) 0.17261(15) 0.01598(8) 0.0212(5) Uani 1 1 d . . .
O4 O 0.20912(9) 0.02645(19) 0.02003(11) 0.0400(7) Uani 1 1 d . . .
O5 O 0.28916(8) 0.3058(2) 0.09095(9) 0.0302(6) Uani 1 1 d . . .
H5 H 0.3068(14) 0.267(3) 0.0819(15) 0.042(12) Uiso 1 1 d . . .
O6 O 0.24081(8) 0.49189(18) 0.03923(10) 0.0336(6) Uani 1 1 d . . .
H6 H 0.2571(13) 0.486(3) 0.0225(13) 0.029(11) Uiso 1 1 d . . .
O7 O 0.13527(8) 0.44561(17) 0.00901(8) 0.0308(6) Uani 1 1 d . . .
H7 H 0.1533 0.4062 0.0240 0.046 Uiso 1 1 calc R . .
O8 O 0.1759(2) -0.1190(4) 0.06278(19) 0.145(2) Uani 1 1 d U . .
H8A H 0.1850 -0.0769 0.0496 0.217 Uiso 1 1 calc R . .
N1 N 0.13631(8) 0.21452(19) 0.01425(9) 0.0183(6) Uani 1 1 d . . .
C1 C 0.12307(11) 0.3362(2) -0.08311(11) 0.0198(7) Uani 1 1 d . . .
C2 C 0.10373(11) 0.4072(2) -0.11721(11) 0.0229(7) Uani 1 1 d . . .
C3 C 0.05513(11) 0.4112(3) -0.13785(12) 0.0272(8) Uani 1 1 d . . .
H3A H 0.0422 0.4583 -0.1597 0.033 Uiso 1 1 calc R . .
C4 C 0.02468(12) 0.3486(3) -0.12764(12) 0.0284(8) Uani 1 1 d . . .
C5 C 0.04479(11) 0.2787(3) -0.09505(11) 0.0259(8) Uani 1 1 d . . .
H5A H 0.0257 0.2355 -0.0880 0.031 Uiso 1 1 calc R . .
C6 C 0.09302(10) 0.2721(2) -0.07276(11) 0.0204(7) Uani 1 1 d . . .
C7 C 0.11430(11) 0.1928(2) -0.04060(11) 0.0209(7) Uani 1 1 d . . .
H7A H 0.1378 0.1668 -0.0529 0.025 Uiso 1 1 calc R . .
H7B H 0.0903 0.1478 -0.0441 0.025 Uiso 1 1 calc R . .
C8 C 0.09790(10) 0.2403(2) 0.03377(11) 0.0222(7) Uani 1 1 d . . .
H8B H 0.0748 0.1927 0.0251 0.027 Uiso 1 1 calc R . .
H8C H 0.0832 0.2939 0.0161 0.027 Uiso 1 1 calc R . .
C9 C 0.11036(10) 0.2581(2) 0.08946(11) 0.0213(7) Uani 1 1 d . . .
C10 C 0.07682(11) 0.2319(2) 0.11124(12) 0.0238(7) Uani 1 1 d . . .
H10A H 0.0520 0.1963 0.0927 0.029 Uiso 1 1 calc R . .
C11 C 0.07958(11) 0.2574(3) 0.15959(12) 0.0277(8) Uani 1 1 d . . .
C12 C 0.11778(13) 0.3089(3) 0.18594(12) 0.0332(9) Uani 1 1 d . . .
H12A H 0.1195 0.3285 0.2178 0.040 Uiso 1 1 calc R . .
C13 C 0.15374(12) 0.3332(3) 0.16790(13) 0.0286(9) Uani 1 1 d . . .
C14 C 0.14997(11) 0.3068(3) 0.11798(12) 0.0234(7) Uani 1 1 d . . .
C15 C 0.16007(11) 0.1345(2) 0.04059(12) 0.0235(7) Uani 1 1 d . . .
H15A H 0.1382 0.0849 0.0341 0.028 Uiso 1 1 calc R . .
H15B H 0.1709 0.1458 0.0764 0.028 Uiso 1 1 calc R . .
C16 C 0.20151(11) 0.1083(3) 0.02399(11) 0.0239(8) Uani 1 1 d . . .
C17 C 0.13438(11) 0.4760(3) -0.13288(12) 0.0279(8) Uani 1 1 d . . .
C18 C 0.10558(13) 0.5418(3) -0.17260(13) 0.0344(9) Uani 1 1 d . . .
H18A H 0.0871 0.5090 -0.2016 0.052 Uiso 1 1 calc R . .
H18B H 0.1261 0.5820 -0.1820 0.052 Uiso 1 1 calc R . .
H18C H 0.0854 0.5757 -0.1592 0.052 Uiso 1 1 calc R . .
C19 C 0.16329(13) 0.5311(3) -0.08738(14) 0.0385(10) Uani 1 1 d . . .
H19A H 0.1428 0.5629 -0.0735 0.058 Uiso 1 1 calc R . .
H19B H 0.1823 0.5734 -0.0977 0.058 Uiso 1 1 calc R . .
H19C H 0.1829 0.4916 -0.0625 0.058 Uiso 1 1 calc R . .
C20 C 0.16786(12) 0.4263(3) -0.15475(14) 0.0367(9) Uani 1 1 d . . .
H20A H 0.1502 0.3916 -0.1833 0.055 Uiso 1 1 calc R . .
H20B H 0.1876 0.3870 -0.1297 0.055 Uiso 1 1 calc R . .
H20C H 0.1867 0.4692 -0.1648 0.055 Uiso 1 1 calc R . .
C21 C -0.02834(12) 0.3594(3) -0.15226(13) 0.0351(9) Uani 1 1 d . . .
C22 C -0.05492(14) 0.2775(4) -0.1434(2) 0.0673(15) Uani 1 1 d . . .
H22A H -0.0455 0.2253 -0.1577 0.101 Uiso 1 1 calc R . .
H22B H -0.0878 0.2870 -0.1589 0.101 Uiso 1 1 calc R . .
H22C H -0.0481 0.2687 -0.1080 0.101 Uiso 1 1 calc R . .
C23 C -0.04438(14) 0.4415(4) -0.12913(17) 0.0587(13) Uani 1 1 d . . .
H23A H -0.0282 0.4940 -0.1344 0.088 Uiso 1 1 calc R . .
H23B H -0.0376 0.4321 -0.0938 0.088 Uiso 1 1 calc R . .
H23C H -0.0773 0.4498 -0.1447 0.088 Uiso 1 1 calc R . .
C24 C -0.04079(14) 0.3745(4) -0.20826(14) 0.0581(14) Uani 1 1 d . . .
H24A H -0.0311 0.3235 -0.2233 0.087 Uiso 1 1 calc R . .
H24B H -0.0253 0.4274 -0.2142 0.087 Uiso 1 1 calc R . .
H24C H -0.0739 0.3821 -0.2228 0.087 Uiso 1 1 calc R . .
C25 C 0.04152(12) 0.2337(3) 0.18294(13) 0.0319(9) Uani 1 1 d . . .
C26 C 0.01440(16) 0.3186(3) 0.18603(19) 0.0549(14) Uani 1 1 d . . .
H26A H -0.0093 0.3043 0.2006 0.082 Uiso 1 1 calc R . .
H26B H 0.0001 0.3425 0.1529 0.082 Uiso 1 1 calc R . .
H26C H 0.0353 0.3624 0.2065 0.082 Uiso 1 1 calc R . .
C27 C 0.0071(2) 0.1652(4) 0.1519(2) 0.082(2) Uani 1 1 d . . .
H27A H -0.0159 0.1525 0.1677 0.123 Uiso 1 1 calc R . .
H27B H 0.0234 0.1109 0.1496 0.123 Uiso 1 1 calc R . .
H27C H -0.0079 0.1888 0.1189 0.123 Uiso 1 1 calc R . .
C28 C 0.06418(16) 0.1979(4) 0.23609(17) 0.0601(14) Uani 1 1 d . . .
H28A H 0.0404 0.1835 0.2506 0.090 Uiso 1 1 calc R . .
H28B H 0.0846 0.2428 0.2562 0.090 Uiso 1 1 calc R . .
H28C H 0.0818 0.1448 0.2350 0.090 Uiso 1 1 calc R . .
C29 C 0.19694(13) 0.3824(3) 0.20165(13) 0.0440(11) Uani 1 1 d . . .
C30 C 0.23783(14) 0.3144(4) 0.21415(15) 0.0560(14) Uani 1 1 d . . .
H30A H 0.2299 0.2620 0.2296 0.084 Uiso 1 1 calc R . .
H30B H 0.2653 0.3417 0.2368 0.084 Uiso 1 1 calc R . .
H30C H 0.2436 0.2974 0.1838 0.084 Uiso 1 1 calc R . .
C31 C 0.19107(15) 0.4131(4) 0.25168(15) 0.0701(18) Uani 1 1 d . . .
H31A H 0.1841 0.3620 0.2688 0.105 Uiso 1 1 calc R . .
H31B H 0.1660 0.4557 0.2450 0.105 Uiso 1 1 calc R . .
H31C H 0.2194 0.4406 0.2724 0.105 Uiso 1 1 calc R . .
C32 C 0.20803(15) 0.4676(3) 0.17689(16) 0.0515(12) Uani 1 1 d . . .
H32A H 0.1821 0.5084 0.1696 0.077 Uiso 1 1 calc R . .
H32B H 0.2136 0.4518 0.1463 0.077 Uiso 1 1 calc R . .
H32C H 0.2353 0.4960 0.1993 0.077 Uiso 1 1 calc R . .
C33 C 0.31082(13) 0.3342(3) 0.14233(13) 0.0346(10) Uani 1 1 d . . .
H33A H 0.3121 0.2833 0.1643 0.042 Uiso 1 1 calc R . .
H33B H 0.2915 0.3799 0.1502 0.042 Uiso 1 1 calc R . .
C34 C 0.35911(12) 0.3709(3) 0.15296(12) 0.0316(9) Uani 1 1 d . . .
C35 C 0.39740(14) 0.3221(3) 0.18127(15) 0.0414(10) Uani 1 1 d . . .
H35A H 0.3932 0.2657 0.1933 0.050 Uiso 1 1 calc R . .
C36 C 0.44203(15) 0.3568(4) 0.19184(17) 0.0553(13) Uani 1 1 d . . .
H36A H 0.4676 0.3231 0.2107 0.066 Uiso 1 1 calc R . .
C37 C 0.44877(16) 0.4402(4) 0.1746(2) 0.0625(14) Uani 1 1 d . . .
H37A H 0.4786 0.4641 0.1828 0.075 Uiso 1 1 calc R . .
C38 C 0.41120(17) 0.4880(4) 0.1455(2) 0.0664(14) Uani 1 1 d . . .
H38A H 0.4158 0.5437 0.1329 0.080 Uiso 1 1 calc R . .
C39 C 0.36652(14) 0.4546(3) 0.13441(16) 0.0477(11) Uani 1 1 d . . .
H39A H 0.3413 0.4879 0.1146 0.057 Uiso 1 1 calc R . .
C40 C 0.22885(14) 0.5831(3) 0.04695(17) 0.0444(10) Uani 1 1 d . . .
H40A H 0.2082 0.5834 0.0669 0.053 Uiso 1 1 calc R . .
H40B H 0.2126 0.6106 0.0148 0.053 Uiso 1 1 calc R . .
C41 C 0.27171(14) 0.6360(3) 0.07313(16) 0.0384(9) Uani 1 1 d . . .
C42 C 0.28507(19) 0.6481(3) 0.12489(18) 0.0574(13) Uani 1 1 d . . .
H42A H 0.2664 0.6251 0.1424 0.069 Uiso 1 1 calc R . .
C43 C 0.3252(2) 0.6934(4) 0.1506(2) 0.0782(17) Uani 1 1 d . . .
H43A H 0.3327 0.7040 0.1849 0.094 Uiso 1 1 calc R . .
C44 C 0.3533(2) 0.7218(4) 0.1260(3) 0.0801(18) Uani 1 1 d . . .
H44A H 0.3816 0.7479 0.1442 0.096 Uiso 1 1 calc R . .
C45 C 0.3420(2) 0.7139(4) 0.0748(3) 0.0774(17) Uani 1 1 d . . .
H45A H 0.3615 0.7370 0.0582 0.093 Uiso 1 1 calc R . .
C46 C 0.29999(19) 0.6697(3) 0.0482(2) 0.0579(13) Uani 1 1 d . . .
H46A H 0.2915 0.6635 0.0136 0.070 Uiso 1 1 calc R . .
C47 C 0.11161(13) 0.4829(3) 0.04147(13) 0.0366(9) Uani 1 1 d . . .
H47A H 0.1340 0.4930 0.0746 0.044 Uiso 1 1 calc R . .
H47B H 0.0886 0.4403 0.0448 0.044 Uiso 1 1 calc R . .
C48 C 0.08806(12) 0.5697(3) 0.02118(13) 0.0316(9) Uani 1 1 d . . .
C49 C 0.10824(14) 0.6512(3) 0.03988(16) 0.0447(11) Uani 1 1 d . . .
H49A H 0.1373 0.6521 0.0647 0.054 Uiso 1 1 calc R . .
C50 C 0.08583(16) 0.7315(3) 0.02224(19) 0.0548(12) Uani 1 1 d . . .
H50A H 0.0999 0.7859 0.0348 0.066 Uiso 1 1 calc R . .
C51 C 0.04211(16) 0.7301(3) -0.01434(17) 0.0493(11) Uani 1 1 d . . .
H51A H 0.0266 0.7837 -0.0259 0.059 Uiso 1 1 calc R . .
C52 C 0.02179(15) 0.6495(3) -0.03349(15) 0.0453(11) Uani 1 1 d . . .
H52A H -0.0073 0.6488 -0.0583 0.054 Uiso 1 1 calc R . .
C53 C 0.04455(14) 0.5694(3) -0.01597(14) 0.0384(9) Uani 1 1 d . . .
H53A H 0.0307 0.5151 -0.0291 0.046 Uiso 1 1 calc R . .
C54 C 0.2050(3) -0.1273(7) 0.1136(3) 0.129(3) Uani 1 1 d U . .
H54A H 0.2355 -0.1028 0.1172 0.155 Uiso 1 1 calc R . .
H54B H 0.2088 -0.1904 0.1226 0.155 Uiso 1 1 calc R . .
C55 C 0.18511(18) -0.0792(5) 0.1488(2) 0.0704(16) Uani 1 1 d . B .
C56 C 0.1945(3) 0.0086(6) 0.1579(3) 0.110(3) Uani 1 1 d . . .
H56A H 0.2135 0.0310 0.1405 0.132 Uiso 1 1 calc R A 1
C57' C 0.1688(7) 0.0554(15) 0.2014(7) 0.086(6) Uani 0.50 1 d P B 1
H57A H 0.1721 0.1147 0.2125 0.103 Uiso 0.50 1 calc PR B 1
C57 C 0.1851(8) 0.0623(14) 0.1816(6) 0.101(7) Uani 0.50 1 d P B 1
H57B H 0.1938 0.1225 0.1845 0.122 Uiso 0.50 1 calc PR B 1
C58 C 0.1486(4) 0.0036(10) 0.2130(4) 0.145(4) Uani 1 1 d U . .
H58A H 0.1331 0.0247 0.2343 0.174 Uiso 1 1 calc R B 1
C59 C 0.1418(3) -0.0881(8) 0.2019(3) 0.124(3) Uani 1 1 d U B .
H59A H 0.1249 -0.1230 0.2173 0.148 Uiso 1 1 calc R . .
C60 C 0.1591(2) -0.1235(5) 0.1702(2) 0.0849(19) Uani 1 1 d . . .
H60A H 0.1528 -0.1837 0.1620 0.102 Uiso 1 1 calc R B .
C61 C 0.0183(4) 0.9877(8) 0.0347(4) 0.065(3) Uiso 0.50 1 d P . .
C62 C 0.0559(6) 0.9668(11) 0.0393(7) 0.111(5) Uiso 0.50 1 d P . .
C63 C 0.0262(4) 0.9942(7) -0.0206(4) 0.044(2) Uiso 0.50 1 d P . .
C64 C 0.0511(5) 0.9768(10) -0.0015(6) 0.083(4) Uiso 0.50 1 d P . .
C65 C 0.0102(5) 1.0068(9) -0.0502(5) 0.082(4) Uiso 0.50 1 d P . .
C66 C 0.0481(4) 0.9641(8) 0.0732(5) 0.182(5) Uiso 1 1 d . . .


_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
La1 O2 2.277(2) . ?
La1 O1 2.385(2) . ?
La1 O3 2.536(2) . ?
La1 O6 2.543(3) . ?
La1 O5 2.583(2) . ?
La1 O7 2.633(2) . ?
La1 N1 2.704(3) . ?
La1 O3 2.730(2) 7 ?
O1 C1 1.346(4) . ?
O2 C14 1.340(4) . ?
O3 C16 1.280(4) . ?
O3 La1 2.730(2) 7 ?
O4 C16 1.252(4) . ?
O5 C33 1.444(4) . ?
O5 H5 0.88(4) . ?
O6 C40 1.439(4) . ?
O6 H6 0.79(3) . ?
O7 C47 1.444(4) . ?
O7 H7 0.8200 . ?
O8 C54 1.423(8) . ?
O8 H8A 0.8200 . ?
N1 C15 1.463(4) . ?
N1 C8 1.491(3) . ?
N1 C7 1.506(4) . ?
C1 C6 1.414(4) . ?
C1 C2 1.420(5) . ?
C2 C3 1.399(4) . ?
C2 C17 1.541(4) . ?
C3 C4 1.406(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(5) . ?
C4 C21 1.539(5) . ?
C5 C6 1.395(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(4) . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.403(4) . ?
C9 C14 1.410(5) . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(5) . ?
C11 C25 1.544(4) . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.428(5) . ?
C13 C29 1.532(5) . ?
C15 C16 1.527(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.529(5) . ?
C17 C19 1.534(5) . ?
C17 C20 1.537(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.515(5) . ?
C21 C22 1.526(6) . ?
C21 C23 1.537(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.516(6) . ?
C25 C26 1.526(6) . ?
C25 C28 1.526(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.537(6) . ?
C29 C31 1.546(5) . ?
C29 C30 1.550(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.499(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.381(6) . ?
C34 C39 1.397(6) . ?
C35 C36 1.387(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.373(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.367(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(6) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.494(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.368(6) . ?
C41 C42 1.392(6) . ?
C42 C43 1.375(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.329(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.375(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.415(7) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.497(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.384(6) . ?
C48 C53 1.393(5) . ?
C49 C50 1.384(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.390(6) . ?
C50 H50A 0.9300 . ?
C51 C52 1.376(6) . ?
C51 H51A 0.9300 . ?
C52 C53 1.386(6) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.497(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.316(7) . ?
C55 C56 1.345(10) . ?
C56 C57 1.135(17) . ?
C56 C57' 1.79(2) . ?
C56 H56A 0.9300 . ?
C57' C58 1.098(19) . ?
C57' H57A 0.9300 . ?
C57 C58 1.85(2) . ?
C57 H57B 0.9300 . ?
C58 C59 1.400(13) . ?
C58 H58A 0.9300 . ?
C59 C60 1.287(9) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C65 1.092(14) 5_575 ?
C61 C62 1.149(17) . ?
C61 C66 1.218(15) . ?
C61 C63 1.305(15) 5_575 ?
C61 C64 1.648(17) . ?
C61 C63 1.654(13) . ?
C61 C61 1.94(2) 5_575 ?
C62 C66 1.058(17) . ?
C62 C64 1.122(17) . ?
C62 C63 1.68(2) . ?
C63 C64 0.813(14) . ?
C63 C65 0.839(13) . ?
C63 C61 1.305(15) 5_575 ?
C64 C65 1.585(18) . ?
C65 C61 1.092(14) 5_575 ?
C65 C66 1.729(17) 5_575 ?
C66 C65 1.729(17) 5_575 ?

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
O2 La1 O1 136.10(8) . . ?
O2 La1 O3 103.26(8) . . ?
O1 La1 O3 82.35(7) . . ?
O2 La1 O6 100.19(8) . . ?
O1 La1 O6 101.00(8) . . ?
O3 La1 O6 141.68(8) . . ?
O2 La1 O5 85.16(8) . . ?
O1 La1 O5 136.64(7) . . ?
O3 La1 O5 73.64(8) . . ?
O6 La1 O5 78.66(9) . . ?
O2 La1 O7 75.74(8) . . ?
O1 La1 O7 73.97(7) . . ?
O3 La1 O7 141.43(7) . . ?
O6 La1 O7 73.84(8) . . ?
O5 La1 O7 142.81(8) . . ?
O2 La1 N1 69.63(7) . . ?
O1 La1 N1 74.54(7) . . ?
O3 La1 N1 64.07(7) . . ?
O6 La1 N1 153.92(8) . . ?
O5 La1 N1 122.55(8) . . ?
O7 La1 N1 80.30(8) . . ?
O2 La1 O3 151.57(7) . 7 ?
O1 La1 O3 71.56(7) . 7 ?
O3 La1 O3 69.51(8) . 7 ?
O6 La1 O3 75.41(7) . 7 ?
O5 La1 O3 66.41(7) . 7 ?
O7 La1 O3 127.57(7) . 7 ?
N1 La1 O3 125.00(7) . 7 ?
C1 O1 La1 124.93(18) . . ?
C14 O2 La1 148.6(2) . . ?
C16 O3 La1 120.3(2) . . ?
C16 O3 La1 128.5(2) . 7 ?
La1 O3 La1 110.49(8) . 7 ?
C33 O5 La1 130.9(2) . . ?
C33 O5 H5 111(3) . . ?
La1 O5 H5 117(3) . . ?
C40 O6 La1 140.6(2) . . ?
C40 O6 H6 116(3) . . ?
La1 O6 H6 98(3) . . ?
C47 O7 La1 130.4(2) . . ?
C47 O7 H7 109.5 . . ?
La1 O7 H7 22.6 . . ?
C54 O8 H8A 109.5 . . ?
C15 N1 C8 109.7(2) . . ?
C15 N1 C7 109.1(3) . . ?
C8 N1 C7 107.1(2) . . ?
C15 N1 La1 103.05(18) . . ?
C8 N1 La1 116.4(2) . . ?
C7 N1 La1 111.30(17) . . ?
O1 C1 C6 118.6(3) . . ?
O1 C1 C2 122.1(3) . . ?
C6 C1 C2 119.3(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C17 120.3(3) . . ?
C1 C2 C17 122.2(3) . . ?
C2 C3 C4 124.0(3) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C21 123.0(3) . . ?
C3 C4 C21 119.9(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C1 C6 C7 118.4(3) . . ?
C6 C7 N1 114.3(3) . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
N1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 117.8(2) . . ?
N1 C8 H8B 107.9 . . ?
C9 C8 H8B 107.9 . . ?
N1 C8 H8C 107.9 . . ?
C9 C8 H8C 107.9 . . ?
H8B C8 H8C 107.2 . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 C8 115.6(3) . . ?
C14 C9 C8 124.1(3) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C25 120.6(3) . . ?
C10 C11 C25 122.7(3) . . ?
C11 C12 C13 124.5(3) . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 C29 120.8(3) . . ?
C14 C13 C29 121.4(3) . . ?
O2 C14 C9 119.7(3) . . ?
O2 C14 C13 121.4(3) . . ?
C9 C14 C13 118.9(3) . . ?
N1 C15 C16 111.8(3) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O4 C16 O3 125.2(3) . . ?
O4 C16 C15 118.0(3) . . ?
O3 C16 C15 116.8(3) . . ?
C18 C17 C19 107.7(3) . . ?
C18 C17 C20 108.0(3) . . ?
C19 C17 C20 108.6(3) . . ?
C18 C17 C2 112.4(3) . . ?
C19 C17 C2 110.5(3) . . ?
C20 C17 C2 109.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 108.9(4) . . ?
C24 C21 C23 108.5(4) . . ?
C22 C21 C23 108.0(4) . . ?
C24 C21 C4 110.8(3) . . ?
C22 C21 C4 111.9(3) . . ?
C23 C21 C4 108.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 107.9(4) . . ?
C27 C25 C28 109.7(4) . . ?
C26 C25 C28 108.2(3) . . ?
C27 C25 C11 112.2(3) . . ?
C26 C25 C11 109.1(3) . . ?
C28 C25 C11 109.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C29 C32 112.5(3) . . ?
C13 C29 C31 112.2(3) . . ?
C32 C29 C31 106.1(4) . . ?
C13 C29 C30 106.8(4) . . ?
C32 C29 C30 111.4(3) . . ?
C31 C29 C30 107.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 113.8(3) . . ?
O5 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
O5 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C39 118.5(4) . . ?
C35 C34 C33 120.5(4) . . ?
C39 C34 C33 121.0(3) . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C37 C38 C39 120.9(5) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
O6 C40 C41 110.5(3) . . ?
O6 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C46 C41 C42 118.2(4) . . ?
C46 C41 C40 122.0(4) . . ?
C42 C41 C40 119.7(4) . . ?
C43 C42 C41 121.5(5) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C44 C43 C42 119.3(5) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C43 C44 C45 122.5(6) . . ?
C43 C44 H44A 118.8 . . ?
C45 C44 H44A 118.8 . . ?
C44 C45 C46 118.0(5) . . ?
C44 C45 H45A 121.0 . . ?
C46 C45 H45A 121.0 . . ?
C41 C46 C45 120.4(5) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
O7 C47 C48 111.3(3) . . ?
O7 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
O7 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C53 118.9(4) . . ?
C49 C48 C47 121.0(4) . . ?
C53 C48 C47 120.1(4) . . ?
C48 C49 C50 121.0(4) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C48 120.4(4) . . ?
C52 C53 H53A 119.8 . . ?
C48 C53 H53A 119.8 . . ?
O8 C54 C55 111.9(7) . . ?
O8 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
O8 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C60 C55 C56 121.3(8) . . ?
C60 C55 C54 119.7(8) . . ?
C56 C55 C54 119.1(8) . . ?
C57 C56 C55 136.0(15) . . ?
C57 C56 C57' 22.6(16) . . ?
C55 C56 C57' 113.4(9) . . ?
C57 C56 H56A 112.0 . . ?
C55 C56 H56A 112.0 . . ?
C57' C56 H56A 134.6 . . ?
C58 C57' C56 110(2) . . ?
C58 C57' H57A 125.1 . . ?
C56 C57' H57A 125.1 . . ?
C56 C57 C58 104.6(17) . . ?
C56 C57 H57B 127.7 . . ?
C58 C57 H57B 127.7 . . ?
C57' C58 C59 132.6(17) . . ?
C57' C58 C57 17.5(16) . . ?
C59 C58 C57 115.2(10) . . ?
C57' C58 H58A 113.7 . . ?
C59 C58 H58A 113.7 . . ?
C57 C58 H58A 131.1 . . ?
C60 C59 C58 119.2(10) . . ?
C60 C59 H59A 120.4 . . ?
C58 C59 H59A 120.4 . . ?
C59 C60 C55 123.8(9) . . ?
C59 C60 H60A 118.1 . . ?
C55 C60 H60A 118.1 . . ?
C65 C61 C62 149.5(16) 5_575 . ?
C65 C61 C66 96.8(13) 5_575 . ?
C62 C61 C66 53.0(10) . . ?
C65 C61 C63 39.7(8) 5_575 5_575 ?
C62 C61 C63 169.0(15) . 5_575 ?
C66 C61 C63 136.4(12) . 5_575 ?
C65 C61 C64 166.4(13) 5_575 . ?
C62 C61 C64 42.8(10) . . ?
C66 C61 C64 95.8(11) . . ?
C63 C61 C64 127.3(10) 5_575 . ?
C65 C61 C63 138.6(13) 5_575 . ?
C62 C61 C63 71.3(11) . . ?
C66 C61 C63 124.3(12) . . ?
C63 C61 C63 98.9(8) 5_575 . ?
C64 C61 C63 28.5(5) . . ?
C65 C61 C61 97.0(13) 5_575 5_575 ?
C62 C61 C61 112.8(14) . 5_575 ?
C66 C61 C61 165.4(14) . 5_575 ?
C63 C61 C61 57.3(7) 5_575 5_575 ?
C64 C61 C61 70.0(8) . 5_575 ?
C63 C61 C61 41.6(6) . 5_575 ?
C66 C62 C64 160(2) . . ?
C66 C62 C61 66.8(13) . . ?
C64 C62 C61 93.1(17) . . ?
C66 C62 C63 135.3(17) . . ?
C64 C62 C63 24.6(9) . . ?
C61 C62 C63 68.4(11) . . ?
C64 C63 C65 147(2) . . ?
C64 C63 C61 155.7(16) . 5_575 ?
C65 C63 C61 56.3(12) . 5_575 ?
C64 C63 C61 75.4(13) . . ?
C65 C63 C61 137.3(15) . . ?
C61 C63 C61 81.1(8) 5_575 . ?
C64 C63 C62 35.1(12) . . ?
C65 C63 C62 177.0(16) . . ?
C61 C63 C62 121.1(10) 5_575 . ?
C61 C63 C62 40.2(6) . . ?
C63 C64 C62 120.2(19) . . ?
C63 C64 C65 16.6(10) . . ?
C62 C64 C65 136.8(16) . . ?
C63 C64 C61 76.1(13) . . ?
C62 C64 C61 44.1(10) . . ?
C65 C64 C61 92.7(10) . . ?
C63 C65 C61 84.0(15) . 5_575 ?
C63 C65 C64 16.1(10) . . ?
C61 C65 C64 99.9(13) 5_575 . ?
C63 C65 C66 128.3(16) . 5_575 ?
C61 C65 C66 44.4(8) 5_575 5_575 ?
C64 C65 C66 144.3(11) . 5_575 ?
C62 C66 C61 60.2(12) . . ?
C62 C66 C65 98.9(14) . 5_575 ?
C61 C66 C65 38.8(8) . 5_575 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.085
