# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1013330'
_audit_update_record             
;
2014-07-10 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 La N2 O6'
_chemical_formula_weight         979.09

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           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.629(3)
_cell_length_b                   19.851(4)
_cell_length_c                   19.143(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.50(3)
_cell_angle_gamma                90.00
_cell_volume                     5145.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8440
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26458
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9034
_reflns_number_gt                8299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0351P)²+3.6059P] 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         9034
_refine_ls_number_parameters     710
_refine_ls_number_restraints     1126
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_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
C50 C 0.4890(9) 0.0860(5) -0.1652(5) 0.0489(17) Uani 0.60(3) 1 d PDU A 1
H50A H 0.5364 0.0899 -0.1998 0.073 Uiso 0.60(3) 1 calc PR A 1
H50B H 0.4216 0.0891 -0.1891 0.073 Uiso 0.60(3) 1 calc PR A 1
H50C H 0.4978 0.0426 -0.1410 0.073 Uiso 0.60(3) 1 calc PR A 1
C52 C 0.4428(7) 0.3003(5) -0.0270(5) 0.0438(16) Uani 0.60(3) 1 d PDU A 1
H52A H 0.4568 0.3028 0.0243 0.066 Uiso 0.60(3) 1 calc PR A 1
H52B H 0.3716 0.3053 -0.0404 0.066 Uiso 0.60(3) 1 calc PR A 1
H52C H 0.4779 0.3366 -0.0484 0.066 Uiso 0.60(3) 1 calc PR A 1
C50' C 0.5176(13) 0.0803(7) -0.1613(7) 0.046(2) Uani 0.40(3) 1 d PDU A 2
H50D H 0.5269 0.0961 -0.2086 0.069 Uiso 0.40(3) 1 calc PR A 2
H50E H 0.4582 0.0522 -0.1637 0.069 Uiso 0.40(3) 1 calc PR A 2
H50F H 0.5751 0.0537 -0.1424 0.069 Uiso 0.40(3) 1 calc PR A 2
C52' C 0.4236(11) 0.2853(8) -0.0151(7) 0.044(2) Uani 0.40(3) 1 d PDU A 2
H52D H 0.4533 0.2886 0.0339 0.066 Uiso 0.40(3) 1 calc PR A 2
H52E H 0.3539 0.2729 -0.0163 0.066 Uiso 0.40(3) 1 calc PR A 2
H52F H 0.4290 0.3289 -0.0384 0.066 Uiso 0.40(3) 1 calc PR A 2
C10 C 1.1432(6) 0.1538(3) 0.4001(3) 0.0469(14) Uani 0.508(5) 1 d PDU B 1
H10A H 1.0881 0.1836 0.4076 0.070 Uiso 0.508(5) 1 calc PR B 1
H10B H 1.1890 0.1775 0.3726 0.070 Uiso 0.508(5) 1 calc PR B 1
H10C H 1.1780 0.1406 0.4457 0.070 Uiso 0.508(5) 1 calc PR B 1
C11 C 1.1883(5) 0.0447(4) 0.3465(3) 0.0468(13) Uani 0.508(5) 1 d PDU B 1
H11A H 1.2244 0.0314 0.3916 0.070 Uiso 0.508(5) 1 calc PR B 1
H11B H 1.2329 0.0691 0.3186 0.070 Uiso 0.508(5) 1 calc PR B 1
H11C H 1.1632 0.0044 0.3208 0.070 Uiso 0.508(5) 1 calc PR B 1
C12 C 1.0377(5) 0.0553(4) 0.4088(3) 0.0405(13) Uani 0.508(5) 1 d PDU B 1
H12A H 1.0731 0.0531 0.4562 0.061 Uiso 0.508(5) 1 calc PR B 1
H12B H 1.0217 0.0096 0.3918 0.061 Uiso 0.508(5) 1 calc PR B 1
H12C H 0.9766 0.0811 0.4098 0.061 Uiso 0.508(5) 1 calc PR B 1
C26 C 0.6549(6) -0.0949(4) 0.3702(5) 0.0427(15) Uani 0.508(5) 1 d PDU B 1
H26A H 0.6576 -0.1195 0.4147 0.064 Uiso 0.508(5) 1 calc PR B 1
H26B H 0.7118 -0.1073 0.3459 0.064 Uiso 0.508(5) 1 calc PR B 1
H26C H 0.5938 -0.1064 0.3406 0.064 Uiso 0.508(5) 1 calc PR B 1
C27 C 0.5686(6) -0.0077(5) 0.4253(5) 0.0394(16) Uani 0.508(5) 1 d PDU B 1
H27A H 0.5751 -0.0347 0.4684 0.059 Uiso 0.508(5) 1 calc PR B 1
H27B H 0.5074 -0.0200 0.3961 0.059 Uiso 0.508(5) 1 calc PR B 1
H27C H 0.5667 0.0402 0.4375 0.059 Uiso 0.508(5) 1 calc PR B 1
C28 C 0.7537(5) -0.0030(4) 0.4326(4) 0.0400(14) Uani 0.508(5) 1 d PDU B 1
H28A H 0.7552 0.0456 0.4418 0.060 Uiso 0.508(5) 1 calc PR B 1
H28B H 0.8112 -0.0157 0.4092 0.060 Uiso 0.508(5) 1 calc PR B 1
H28C H 0.7551 -0.0275 0.4772 0.060 Uiso 0.508(5) 1 calc PR B 1
C38 C 0.8838(14) -0.0058(6) -0.0931(6) 0.051(3) Uani 0.508(5) 1 d PDU B 1
H38A H 0.9492 -0.0195 -0.1061 0.061 Uiso 0.508(5) 1 calc PR B 1
H38B H 0.8496 -0.0465 -0.0783 0.061 Uiso 0.508(5) 1 calc PR B 1
C39 C 0.8235(9) 0.0268(6) -0.1555(6) 0.051(3) Uani 0.508(5) 1 d PDU B 1
H39A H 0.8656 0.0539 -0.1838 0.061 Uiso 0.508(5) 1 calc PR B 1
H39B H 0.7868 -0.0071 -0.1860 0.061 Uiso 0.508(5) 1 calc PR B 1
C40 C 0.7551(6) 0.0705(5) -0.1194(4) 0.047(2) Uani 0.508(5) 1 d PDU B 1
H40A H 0.7405 0.1127 -0.1461 0.056 Uiso 0.508(5) 1 calc PR B 1
H40B H 0.6922 0.0467 -0.1151 0.056 Uiso 0.508(5) 1 calc PR B 1
C45 C 0.7101(15) 0.3424(6) 0.0644(8) 0.037(3) Uani 0.508(5) 1 d PDU B 1
H45A H 0.6575 0.3387 0.0244 0.045 Uiso 0.508(5) 1 calc PR B 1
H45B H 0.7695 0.3634 0.0482 0.045 Uiso 0.508(5) 1 calc PR B 1
C46 C 0.6759(12) 0.3795(10) 0.1245(7) 0.053(3) Uani 0.508(5) 1 d PDU B 1
H46A H 0.6072 0.3671 0.1311 0.063 Uiso 0.508(5) 1 calc PR B 1
H46B H 0.6798 0.4288 0.1176 0.063 Uiso 0.508(5) 1 calc PR B 1
C47 C 0.7487(10) 0.3562(5) 0.1874(7) 0.052(3) Uani 0.508(5) 1 d PDU B 1
H47A H 0.8134 0.3789 0.1878 0.062 Uiso 0.508(5) 1 calc PR B 1
H47B H 0.7221 0.3649 0.2326 0.062 Uiso 0.508(5) 1 calc PR B 1
C10' C 1.1936(5) 0.1339(4) 0.3799(3) 0.0450(14) Uani 0.492(5) 1 d PDU B 2
H10D H 1.1739 0.1814 0.3788 0.067 Uiso 0.492(5) 1 calc PR B 2
H10E H 1.2422 0.1265 0.3467 0.067 Uiso 0.492(5) 1 calc PR B 2
H10F H 1.2229 0.1221 0.4275 0.067 Uiso 0.492(5) 1 calc PR B 2
C11' C 1.1383(6) 0.0167(4) 0.3534(3) 0.0480(14) Uani 0.492(5) 1 d PDU B 2
H11D H 1.1823 0.0048 0.3956 0.072 Uiso 0.492(5) 1 calc PR B 2
H11E H 1.1739 0.0124 0.3119 0.072 Uiso 0.492(5) 1 calc PR B 2
H11F H 1.0812 -0.0136 0.3487 0.072 Uiso 0.492(5) 1 calc PR B 2
C12' C 1.0385(5) 0.0949(5) 0.4178(3) 0.0463(14) Uani 0.492(5) 1 d PDU B 2
H12D H 0.9808 0.0657 0.4075 0.069 Uiso 0.492(5) 1 calc PR B 2
H12E H 1.0167 0.1417 0.4219 0.069 Uiso 0.492(5) 1 calc PR B 2
H12F H 1.0760 0.0809 0.4621 0.069 Uiso 0.492(5) 1 calc PR B 2
C26' C 0.6263(7) -0.0947(4) 0.3558(5) 0.0403(15) Uani 0.492(5) 1 d PDU B 2
H26D H 0.6268 -0.1259 0.3956 0.061 Uiso 0.492(5) 1 calc PR B 2
H26E H 0.6733 -0.1102 0.3242 0.061 Uiso 0.492(5) 1 calc PR B 2
H26F H 0.5599 -0.0931 0.3303 0.061 Uiso 0.492(5) 1 calc PR B 2
C27' C 0.5907(7) 0.0043(6) 0.4355(5) 0.0442(17) Uani 0.492(5) 1 d PDU B 2
H27D H 0.5916 -0.0272 0.4750 0.066 Uiso 0.492(5) 1 calc PR B 2
H27E H 0.5232 0.0082 0.4120 0.066 Uiso 0.492(5) 1 calc PR B 2
H27F H 0.6137 0.0486 0.4530 0.066 Uiso 0.492(5) 1 calc PR B 2
C28' C 0.7611(6) -0.0315(5) 0.4213(4) 0.0452(15) Uani 0.492(5) 1 d PDU B 2
H28D H 0.7933 0.0124 0.4299 0.068 Uiso 0.492(5) 1 calc PR B 2
H28E H 0.7995 -0.0590 0.3916 0.068 Uiso 0.492(5) 1 calc PR B 2
H28F H 0.7575 -0.0545 0.4663 0.068 Uiso 0.492(5) 1 calc PR B 2
C38' C 0.8900(14) -0.0159(6) -0.0782(7) 0.046(3) Uani 0.492(5) 1 d PDU B 2
H38C H 0.8639 -0.0550 -0.0541 0.055 Uiso 0.492(5) 1 calc PR B 2
H38D H 0.9547 -0.0277 -0.0938 0.055 Uiso 0.492(5) 1 calc PR B 2
C39' C 0.8168(10) 0.0091(4) -0.1392(5) 0.042(2) Uani 0.492(5) 1 d PDU B 2
H39C H 0.7550 -0.0174 -0.1418 0.051 Uiso 0.492(5) 1 calc PR B 2
H39D H 0.8453 0.0040 -0.1842 0.051 Uiso 0.492(5) 1 calc PR B 2
C40' C 0.7951(6) 0.0842(4) -0.1259(4) 0.0379(19) Uani 0.492(5) 1 d PDU B 2
H40C H 0.8430 0.1142 -0.1455 0.045 Uiso 0.492(5) 1 calc PR B 2
H40D H 0.7272 0.0968 -0.1453 0.045 Uiso 0.492(5) 1 calc PR B 2
C45' C 0.6975(16) 0.3454(7) 0.0793(8) 0.041(3) Uani 0.492(5) 1 d PDU B 2
H45C H 0.6431 0.3431 0.0405 0.049 Uiso 0.492(5) 1 calc PR B 2
H45D H 0.7518 0.3722 0.0631 0.049 Uiso 0.492(5) 1 calc PR B 2
C46' C 0.6618(11) 0.3785(10) 0.1419(7) 0.044(3) Uani 0.492(5) 1 d PDU B 2
H46C H 0.6700 0.4280 0.1403 0.052 Uiso 0.492(5) 1 calc PR B 2
H46D H 0.5915 0.3678 0.1453 0.052 Uiso 0.492(5) 1 calc PR B 2
C47' C 0.7268(11) 0.3485(5) 0.2010(7) 0.050(3) Uani 0.492(5) 1 d PDU B 2
H47C H 0.6908 0.3427 0.2427 0.060 Uiso 0.492(5) 1 calc PR B 2
H47D H 0.7853 0.3774 0.2140 0.060 Uiso 0.492(5) 1 calc PR B 2
La1 La 0.724108(10) 0.163436(7) 0.035972(6) 0.02127(6) Uani 1 1 d U A .
O1 O 0.88518(12) 0.15834(8) 0.09452(8) 0.0234(4) Uani 1 1 d . . .
O2 O 0.65397(12) 0.13356(9) 0.13264(8) 0.0245(4) Uani 1 1 d . A .
O3 O 0.70530(15) -0.01109(12) 0.06341(10) 0.0462(5) Uani 1 1 d U B .
O4 O 0.80720(16) 0.08521(10) -0.04901(9) 0.0400(5) Uani 1 1 d DU . .
O5 O 0.77827(13) 0.24586(10) -0.05790(9) 0.0341(4) Uani 1 1 d . . .
O6 O 0.73217(14) 0.27826(9) 0.09762(9) 0.0346(4) Uani 1 1 d DU . .
N1 N 0.57975(17) 0.14791(12) -0.05999(11) 0.0319(5) Uani 1 1 d U . .
N2 N 0.56122(16) 0.20511(12) -0.02201(11) 0.0306(5) Uani 1 1 d U A .
C1 C 0.93900(17) 0.14301(13) 0.15550(12) 0.0211(5) Uani 1 1 d . . .
C2 C 1.02738(18) 0.17838(13) 0.18028(12) 0.0228(5) Uani 1 1 d . . .
C3 C 1.06930(18) 0.23355(13) 0.13539(12) 0.0261(6) Uani 1 1 d . . .
C4 C 0.9962(2) 0.29204(14) 0.12009(15) 0.0349(6) Uani 1 1 d . . .
H4A H 0.9334 0.2746 0.0970 0.052 Uiso 1 1 calc R . .
H4B H 1.0235 0.3247 0.0892 0.052 Uiso 1 1 calc R . .
H4C H 0.9850 0.3141 0.1643 0.052 Uiso 1 1 calc R . .
C5 C 1.0933(2) 0.20223(15) 0.06532(13) 0.0343(6) Uani 1 1 d . . .
H5A H 1.1445 0.1678 0.0750 0.051 Uiso 1 1 calc R . .
H5B H 1.1170 0.2375 0.0355 0.051 Uiso 1 1 calc R . .
H5C H 1.0335 0.1816 0.0411 0.051 Uiso 1 1 calc R . .
C6 C 1.1658(2) 0.26378(16) 0.17068(15) 0.0379(7) Uani 1 1 d . . .
H6A H 1.1538 0.2851 0.2151 0.057 Uiso 1 1 calc R . .
H6B H 1.1902 0.2976 0.1395 0.057 Uiso 1 1 calc R . .
H6C H 1.2151 0.2280 0.1800 0.057 Uiso 1 1 calc R . .
C7 C 1.07754(18) 0.16002(13) 0.24556(13) 0.0252(5) Uani 1 1 d U . .
H7 H 1.1372 0.1829 0.2613 0.030 Uiso 1 1 calc R . .
C8 C 1.04486(18) 0.11018(13) 0.28857(12) 0.0255(5) Uani 1 1 d U B .
C9 C 1.10290(19) 0.08973(14) 0.35948(12) 0.0285(6) Uani 1 1 d DU . .
C13 C 0.95891(18) 0.07645(13) 0.26313(12) 0.0234(5) Uani 1 1 d U . .
H13 H 0.9342 0.0426 0.2916 0.028 Uiso 1 1 calc R B .
C14 C 0.90745(17) 0.09003(12) 0.19774(11) 0.0196(5) Uani 1 1 d . B .
C15 C 0.81779(17) 0.04834(12) 0.16987(11) 0.0198(5) Uani 1 1 d . . .
H15 H 0.7933 0.0698 0.1239 0.024 Uiso 1 1 calc R B .
C16 C 0.73105(17) 0.05363(12) 0.21362(11) 0.0191(5) Uani 1 1 d . B .
C17 C 0.65302(17) 0.09805(12) 0.19234(11) 0.0195(5) Uani 1 1 d . . .
C18 C 0.57327(17) 0.10415(13) 0.23413(12) 0.0223(5) Uani 1 1 d . B .
C19 C 0.48267(18) 0.14867(14) 0.21115(13) 0.0280(6) Uani 1 1 d . . .
C20 C 0.5110(2) 0.22265(14) 0.20285(15) 0.0355(6) Uani 1 1 d . B .
H20A H 0.5472 0.2388 0.2468 0.053 Uiso 1 1 calc R . .
H20B H 0.4511 0.2497 0.1918 0.053 Uiso 1 1 calc R . .
H20C H 0.5528 0.2268 0.1647 0.053 Uiso 1 1 calc R . .
C21 C 0.4311(2) 0.12282(16) 0.14039(14) 0.0389(7) Uani 1 1 d . B .
H21A H 0.4774 0.1245 0.1048 0.058 Uiso 1 1 calc R . .
H21B H 0.3737 0.1513 0.1255 0.058 Uiso 1 1 calc R . .
H21C H 0.4093 0.0763 0.1459 0.058 Uiso 1 1 calc R . .
C22 C 0.4066(2) 0.14616(18) 0.26492(16) 0.0434(8) Uani 1 1 d . B .
H22A H 0.3842 0.0997 0.2697 0.065 Uiso 1 1 calc R . .
H22B H 0.3501 0.1748 0.2487 0.065 Uiso 1 1 calc R . .
H22C H 0.4374 0.1624 0.3106 0.065 Uiso 1 1 calc R . .
C23 C 0.57896(18) 0.06627(13) 0.29605(12) 0.0251(5) Uani 1 1 d U . .
H23 H 0.5275 0.0713 0.3253 0.030 Uiso 1 1 calc R B .
C24 C 0.65496(18) 0.02183(13) 0.31746(12) 0.0242(5) Uani 1 1 d U B .
C25 C 0.6572(2) -0.02118(15) 0.38435(13) 0.0332(6) Uani 1 1 d DU . .
C29 C 0.72978(18) 0.01517(12) 0.27406(12) 0.0225(5) Uani 1 1 d U . .
H29 H 0.7812 -0.0165 0.2861 0.027 Uiso 1 1 calc R B .
C30 C 0.83854(18) -0.02424(13) 0.15130(12) 0.0245(5) Uani 1 1 d U B .
C31 C 0.9135(2) -0.06387(14) 0.18493(14) 0.0334(6) Uani 1 1 d . . .
H31 H 0.9573 -0.0449 0.2219 0.040 Uiso 1 1 calc R B .
C32 C 0.9261(3) -0.13067(16) 0.16569(17) 0.0479(8) Uani 1 1 d . B .
H32 H 0.9772 -0.1572 0.1898 0.057 Uiso 1 1 calc R . .
C33 C 0.8640(3) -0.15771(16) 0.1115(2) 0.0537(10) Uani 1 1 d . . .
H33 H 0.8724 -0.2033 0.0981 0.064 Uiso 1 1 calc R B .
C34 C 0.7896(3) -0.11971(17) 0.07613(17) 0.0500(9) Uani 1 1 d U B .
H34 H 0.7474 -0.1389 0.0385 0.060 Uiso 1 1 calc R . .
C35 C 0.7765(2) -0.05315(15) 0.09578(14) 0.0356(7) Uani 1 1 d U . .
C36 C 0.6405(3) -0.0377(2) 0.00666(16) 0.0574(9) Uani 1 1 d U . .
H36A H 0.6785 -0.0499 -0.0320 0.086 Uiso 1 1 calc R B .
H36B H 0.5911 -0.0037 -0.0097 0.086 Uiso 1 1 calc R . .
H36C H 0.6074 -0.0778 0.0225 0.086 Uiso 1 1 calc R . .
C37 C 0.8962(2) 0.04530(16) -0.03348(15) 0.0419(7) Uani 1 1 d DU B .
H37A H 0.8985 0.0231 0.0130 0.050 Uiso 1 1 calc R C 1
H37B H 0.9564 0.0729 -0.0351 0.050 Uiso 1 1 calc R C 1
C41 C 0.8792(2) 0.24706(16) -0.07463(14) 0.0372(7) Uani 1 1 d . B .
H41A H 0.9104 0.2023 -0.0667 0.045 Uiso 1 1 calc R . .
H41B H 0.9186 0.2807 -0.0453 0.045 Uiso 1 1 calc R . .
C42 C 0.8720(2) 0.26620(15) -0.15154(14) 0.0366(7) Uani 1 1 d . . .
H42A H 0.8584 0.2264 -0.1823 0.044 Uiso 1 1 calc R B .
H42B H 0.9331 0.2886 -0.1631 0.044 Uiso 1 1 calc R . .
C43 C 0.7853(2) 0.31455(16) -0.15777(15) 0.0381(7) Uani 1 1 d . B .
H43A H 0.8056 0.3598 -0.1397 0.046 Uiso 1 1 calc R . .
H43B H 0.7553 0.3187 -0.2071 0.046 Uiso 1 1 calc R . .
C44 C 0.7155(2) 0.28177(16) -0.11287(14) 0.0397(7) Uani 1 1 d . B .
H44A H 0.6749 0.3161 -0.0920 0.048 Uiso 1 1 calc R . .
H44B H 0.6711 0.2500 -0.1410 0.048 Uiso 1 1 calc R . .
C48 C 0.7571(2) 0.28106(16) 0.17369(13) 0.0373(7) Uani 1 1 d DU B .
H48A H 0.8249 0.2644 0.1879 0.045 Uiso 1 1 calc R D 1
H48B H 0.7098 0.2549 0.1984 0.045 Uiso 1 1 calc R D 1
C49 C 0.5059(2) 0.14187(16) -0.11272(14) 0.0388(7) Uani 1 1 d DU A .
C51 C 0.4767(2) 0.23270(16) -0.05244(15) 0.0386(7) Uani 1 1 d DU . .
C53 C 0.4405(2) 0.19431(17) -0.10998(15) 0.0434(7) Uani 1 1 d U A .
H53 H 0.3824 0.2025 -0.1412 0.052 Uiso 1 1 calc R . .


_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
C50 C49 1.495(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C51 1.518(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50' C49 1.556(12) . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C52' C51 1.498(11) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C10 C9 1.558(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C9 1.511(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C9 1.529(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 C25 1.487(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C25 1.536(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C25 1.561(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 C39 1.515(11) . ?
C38 C37 1.523(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.499(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O4 1.479(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C45 O6 1.440(10) . ?
C45 C46 1.486(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.542(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C10' C9 1.530(6) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' C9 1.536(7) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' C9 1.500(7) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C26' C25 1.598(9) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C25 1.496(9) . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' C25 1.524(8) . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C38' C37 1.483(11) . ?
C38' C39' 1.530(11) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.545(11) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' O4 1.462(7) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C45' O6 1.444(11) . ?
C45' C46' 1.496(11) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.480(11) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48 1.513(10) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
La1 O2 2.2562(16) . ?
La1 O1 2.3512(18) . ?
La1 N2 2.507(2) . ?
La1 N1 2.554(2) . ?
La1 O6 2.5634(19) . ?
La1 O5 2.5985(18) . ?
La1 O4 2.5995(19) . ?
O1 C1 1.341(3) . ?
O2 C17 1.344(3) . ?
O3 C35 1.373(4) . ?
O3 C36 1.421(3) . ?
O4 C37 1.451(3) . ?
O5 C41 1.447(3) . ?
O5 C44 1.464(3) . ?
O6 C48 1.458(3) . ?
N1 C49 1.347(3) . ?
N1 N2 1.387(3) . ?
N2 C51 1.347(3) . ?
C1 C14 1.423(3) . ?
C1 C2 1.428(3) . ?
C2 C7 1.403(3) . ?
C2 C3 1.541(3) . ?
C3 C6 1.531(4) . ?
C3 C4 1.536(4) . ?
C3 C5 1.547(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.546(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(3) . ?
C15 C30 1.518(3) . ?
C15 C16 1.528(3) . ?
C15 H15 1.0000 . ?
C16 C29 1.388(3) . ?
C16 C17 1.406(3) . ?
C17 C18 1.426(3) . ?
C18 C23 1.398(3) . ?
C18 C19 1.542(3) . ?
C19 C20 1.531(4) . ?
C19 C22 1.542(4) . ?
C19 C21 1.542(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.393(3) . ?
C24 C25 1.536(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 C35 1.404(4) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C41 C42 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.501(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.376(5) . ?
C51 C53 1.384(4) . ?
C53 H53 0.9500 . ?

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
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C49 C50' H50D 109.5 . . ?
C49 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
C39 C38 C37 108.1(8) . . ?
C39 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 101.2(9) . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
O4 C40 C39 105.9(7) . . ?
O4 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O6 C45 C46 99.4(11) . . ?
O6 C45 H45A 111.9 . . ?
C46 C45 H45A 111.9 . . ?
O6 C45 H45B 111.9 . . ?
C46 C45 H45B 111.9 . . ?
H45A C45 H45B 109.6 . . ?
C45 C46 C47 103.1(11) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 C47 C46 102.3(10) . . ?
C48 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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 . . ?
C37 C38' C39' 99.4(9) . . ?
C37 C38' H38C 111.9 . . ?
C39' C38' H38C 111.9 . . ?
C37 C38' H38D 111.9 . . ?
C39' C38' H38D 111.9 . . ?
H38C C38' H38D 109.6 . . ?
C38' C39' C40' 107.9(9) . . ?
C38' C39' H39C 110.1 . . ?
C40' C39' H39C 110.1 . . ?
C38' C39' H39D 110.1 . . ?
C40' C39' H39D 110.1 . . ?
H39C C39' H39D 108.4 . . ?
O4 C40' C39' 100.3(6) . . ?
O4 C40' H40C 111.7 . . ?
C39' C40' H40C 111.7 . . ?
O4 C40' H40D 111.7 . . ?
C39' C40' H40D 111.7 . . ?
H40C C40' H40D 109.5 . . ?
O6 C45' C46' 109.8(11) . . ?
O6 C45' H45C 109.7 . . ?
C46' C45' H45C 109.7 . . ?
O6 C45' H45D 109.7 . . ?
C46' C45' H45D 109.7 . . ?
H45C C45' H45D 108.2 . . ?
C47' C46' C45' 102.4(11) . . ?
C47' C46' H46C 111.3 . . ?
C45' C46' H46C 111.3 . . ?
C47' C46' H46D 111.3 . . ?
C45' C46' H46D 111.3 . . ?
H46C C46' H46D 109.2 . . ?
C46' C47' C48 104.8(10) . . ?
C46' C47' H47C 110.8 . . ?
C48 C47' H47C 110.8 . . ?
C46' C47' H47D 110.8 . . ?
C48 C47' H47D 110.8 . . ?
H47C C47' H47D 108.9 . . ?
O2 La1 O1 93.27(6) . . ?
O2 La1 N2 90.78(7) . . ?
O1 La1 N2 163.19(7) . . ?
O2 La1 N1 101.23(7) . . ?
O1 La1 N1 159.94(7) . . ?
N2 La1 N1 31.79(7) . . ?
O2 La1 O6 81.73(6) . . ?
O1 La1 O6 80.20(6) . . ?
N2 La1 O6 84.27(7) . . ?
N1 La1 O6 115.34(7) . . ?
O2 La1 O5 155.88(6) . . ?
O1 La1 O5 91.93(6) . . ?
N2 La1 O5 78.04(7) . . ?
N1 La1 O5 80.48(7) . . ?
O6 La1 O5 75.98(6) . . ?
O2 La1 O4 127.68(6) . . ?
O1 La1 O4 79.82(6) . . ?
N2 La1 O4 110.29(7) . . ?
N1 La1 O4 80.35(7) . . ?
O6 La1 O4 145.11(7) . . ?
O5 La1 O4 76.43(7) . . ?
C1 O1 La1 144.46(15) . . ?
C17 O2 La1 151.76(15) . . ?
C35 O3 C36 117.7(3) . . ?
C37 O4 C40' 101.2(4) . . ?
C37 O4 C40 112.5(4) . . ?
C40' O4 C40 24.9(4) . . ?
C37 O4 La1 127.68(16) . . ?
C40' O4 La1 129.1(3) . . ?
C40 O4 La1 119.3(3) . . ?
C41 O5 C44 109.00(19) . . ?
C41 O5 La1 120.99(15) . . ?
C44 O5 La1 127.96(15) . . ?
C45 O6 C45' 14.2(10) . . ?
C45 O6 C48 114.9(7) . . ?
C45' O6 C48 103.9(7) . . ?
C45 O6 La1 125.9(7) . . ?
C45' O6 La1 135.5(8) . . ?
C48 O6 La1 119.11(16) . . ?
C49 N1 N2 107.5(2) . . ?
C49 N1 La1 177.07(19) . . ?
N2 N1 La1 72.25(12) . . ?
C51 N2 N1 107.7(2) . . ?
C51 N2 La1 175.3(2) . . ?
N1 N2 La1 75.96(13) . . ?
O1 C1 C14 119.4(2) . . ?
O1 C1 C2 122.4(2) . . ?
C14 C1 C2 118.2(2) . . ?
C7 C2 C1 118.4(2) . . ?
C7 C2 C3 120.5(2) . . ?
C1 C2 C3 121.1(2) . . ?
C6 C3 C4 107.1(2) . . ?
C6 C3 C2 112.7(2) . . ?
C4 C3 C2 111.7(2) . . ?
C6 C3 C5 106.6(2) . . ?
C4 C3 C5 109.5(2) . . ?
C2 C3 C5 109.0(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 123.7(2) . . ?
C8 C7 H7 118.1 . . ?
C2 C7 H7 118.1 . . ?
C13 C8 C7 116.7(2) . . ?
C13 C8 C9 120.6(2) . . ?
C7 C8 C9 122.7(2) . . ?
C12' C9 C11 133.6(4) . . ?
C12' C9 C12 30.8(3) . . ?
C11 C9 C12 110.5(4) . . ?
C12' C9 C10' 107.1(4) . . ?
C11 C9 C10' 76.4(4) . . ?
C12 C9 C10' 127.4(4) . . ?
C12' C9 C11' 109.7(5) . . ?
C11 C9 C11' 34.4(3) . . ?
C12 C9 C11' 80.5(4) . . ?
C10' C9 C11' 108.0(4) . . ?
C12' C9 C8 110.6(3) . . ?
C11 C9 C8 109.8(3) . . ?
C12 C9 C8 112.6(3) . . ?
C10' C9 C8 113.1(3) . . ?
C11' C9 C8 108.3(3) . . ?
C12' C9 C10 77.0(4) . . ?
C11 C9 C10 109.3(4) . . ?
C12 C9 C10 104.7(4) . . ?
C10' C9 C10 34.4(3) . . ?
C11' C9 C10 135.4(4) . . ?
C8 C9 C10 109.9(3) . . ?
C8 C13 C14 122.8(2) . . ?
C8 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C1 120.1(2) . . ?
C13 C14 C15 120.9(2) . . ?
C1 C14 C15 119.0(2) . . ?
C30 C15 C14 115.8(2) . . ?
C30 C15 C16 111.70(19) . . ?
C14 C15 C16 114.27(18) . . ?
C30 C15 H15 104.5 . . ?
C14 C15 H15 104.5 . . ?
C16 C15 H15 104.5 . . ?
C29 C16 C17 120.4(2) . . ?
C29 C16 C15 120.2(2) . . ?
C17 C16 C15 119.4(2) . . ?
O2 C17 C16 119.7(2) . . ?
O2 C17 C18 120.9(2) . . ?
C16 C17 C18 119.4(2) . . ?
C23 C18 C17 117.2(2) . . ?
C23 C18 C19 121.1(2) . . ?
C17 C18 C19 121.7(2) . . ?
C20 C19 C18 112.1(2) . . ?
C20 C19 C22 107.2(2) . . ?
C18 C19 C22 111.6(2) . . ?
C20 C19 C21 108.9(2) . . ?
C18 C19 C21 109.3(2) . . ?
C22 C19 C21 107.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 124.1(2) . . ?
C24 C23 H23 118.0 . . ?
C18 C23 H23 118.0 . . ?
C23 C24 C29 117.2(2) . . ?
C23 C24 C25 122.9(2) . . ?
C29 C24 C25 119.8(2) . . ?
C26 C25 C27' 116.8(6) . . ?
C26 C25 C28' 87.3(5) . . ?
C27' C25 C28' 110.0(5) . . ?
C26 C25 C27 105.2(6) . . ?
C27' C25 C27 15.7(6) . . ?
C28' C25 C27 122.0(5) . . ?
C26 C25 C24 113.4(4) . . ?
C27' C25 C24 113.6(5) . . ?
C28' C25 C24 113.1(4) . . ?
C27 C25 C24 112.7(5) . . ?
C26 C25 C28 109.5(4) . . ?
C27' C25 C28 93.8(5) . . ?
C28' C25 C28 23.1(4) . . ?
C27 C25 C28 108.4(5) . . ?
C24 C25 C28 107.5(3) . . ?
C26 C25 C26' 16.3(4) . . ?
C27' C25 C26' 112.1(6) . . ?
C28' C25 C26' 103.4(5) . . ?
C27 C25 C26' 98.1(5) . . ?
C24 C25 C26' 104.1(4) . . ?
C28 C25 C26' 125.8(4) . . ?
C16 C29 C24 121.6(2) . . ?
C16 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C15 125.2(2) . . ?
C35 C30 C15 116.9(2) . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
O3 C35 C34 124.2(3) . . ?
O3 C35 C30 115.3(2) . . ?
C34 C35 C30 120.5(3) . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38' 109.7(7) . . ?
O4 C37 C38 101.0(6) . . ?
C38' C37 C38 13.4(9) . . ?
O4 C37 H37A 111.6 . . ?
C38' C37 H37A 98.6 . . ?
C38 C37 H37A 111.6 . . ?
O4 C37 H37B 111.6 . . ?
C38' C37 H37B 115.4 . . ?
C38 C37 H37B 111.6 . . ?
H37A C37 H37B 109.4 . . ?
O5 C41 C42 105.1(2) . . ?
O5 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
O5 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 101.5(2) . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C43 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C44 C43 C42 102.7(2) . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
O5 C44 C43 105.4(2) . . ?
O5 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O5 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O6 C48 C47' 109.7(6) . . ?
O6 C48 C47 101.3(5) . . ?
C47' C48 C47 16.9(7) . . ?
O6 C48 H48A 111.5 . . ?
C47' C48 H48A 119.0 . . ?
C47 C48 H48A 111.5 . . ?
O6 C48 H48B 111.5 . . ?
C47' C48 H48B 94.7 . . ?
C47 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
N1 C49 C53 109.7(3) . . ?
N1 C49 C50 127.9(5) . . ?
C53 C49 C50 122.3(5) . . ?
N1 C49 C50' 113.6(7) . . ?
C53 C49 C50' 136.7(7) . . ?
C50 C49 C50' 15.1(5) . . ?
N2 C51 C53 109.3(3) . . ?
N2 C51 C52' 120.8(6) . . ?
C53 C51 C52' 128.0(6) . . ?
N2 C51 C52 119.8(4) . . ?
C53 C51 C52 130.4(4) . . ?
C52' C51 C52 17.9(5) . . ?
C49 C53 C51 105.8(3) . . ?
C49 C53 H53 127.1 . . ?
C51 C53 H53 127.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_140626a_0m
_database_code_depnum_ccdc_archive 'CCDC 1013332'
_audit_update_record             
;
2014-07-10 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H67 Gd N2 O6'
_chemical_formula_weight         913.28

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.348(2)
_cell_length_b                   14.064(3)
_cell_length_c                   16.293(3)
_cell_angle_alpha                75.129(2)
_cell_angle_beta                 69.752(2)
_cell_angle_gamma                62.759(2)
_cell_volume                     2533.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8764
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8764
_reflns_number_gt                7103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.1414P)²+3.0704P] 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         8764
_refine_ls_number_parameters     579
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_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
C30 C 0.285(4) 0.149(2) 0.499(3) 0.101(5) Uani 0.27(3) 1 d PDU A 1
H30A H 0.2058 0.1560 0.5267 0.151 Uiso 0.27(3) 1 calc PR A 1
H30B H 0.2839 0.2139 0.4606 0.151 Uiso 0.27(3) 1 calc PR A 1
H30C H 0.3221 0.1386 0.5436 0.151 Uiso 0.27(3) 1 calc PR A 1
C30' C 0.361(2) 0.1148(15) 0.5047(11) 0.101(5) Uani 0.73(3) 1 d PDU A 2
H30D H 0.2869 0.1465 0.5465 0.151 Uiso 0.73(3) 1 calc PR A 2
H30E H 0.3852 0.1703 0.4693 0.151 Uiso 0.73(3) 1 calc PR A 2
H30F H 0.4179 0.0652 0.5356 0.151 Uiso 0.73(3) 1 calc PR A 2
C43 C 0.222(2) 0.4873(15) 0.1433(17) 0.075(4) Uani 0.46(3) 1 d PDU B 1
C44 C 0.296(3) 0.504(3) 0.052(2) 0.117(7) Uani 0.46(3) 1 d PDU B 1
H44A H 0.3548 0.5232 0.0553 0.176 Uiso 0.46(3) 1 calc PR B 1
H44B H 0.2475 0.5615 0.0175 0.176 Uiso 0.46(3) 1 calc PR B 1
H44C H 0.3324 0.4393 0.0247 0.176 Uiso 0.46(3) 1 calc PR B 1
C45 C 0.175(3) 0.546(3) 0.2107(17) 0.093(6) Uani 0.46(3) 1 d PDU B 1
H45 H 0.1727 0.6135 0.2077 0.111 Uiso 0.46(3) 1 calc PR B 1
C46 C 0.132(3) 0.4899(18) 0.2839(18) 0.086(5) Uani 0.46(3) 1 d PDU B 1
C47 C 0.084(4) 0.512(3) 0.377(2) 0.121(8) Uani 0.46(3) 1 d PDU B 1
H47A H 0.0049 0.5172 0.3982 0.182 Uiso 0.46(3) 1 calc PR B 1
H47B H 0.0850 0.5778 0.3817 0.182 Uiso 0.46(3) 1 calc PR B 1
H47C H 0.1307 0.4536 0.4122 0.182 Uiso 0.46(3) 1 calc PR B 1
C43' C 0.185(2) 0.5020(12) 0.1371(14) 0.075(4) Uani 0.54(3) 1 d PDU B 2
C44' C 0.242(3) 0.522(3) 0.0409(16) 0.117(7) Uani 0.54(3) 1 d PDU B 2
H44D H 0.2737 0.4567 0.0142 0.176 Uiso 0.54(3) 1 calc PR B 2
H44E H 0.3033 0.5428 0.0343 0.176 Uiso 0.54(3) 1 calc PR B 2
H44F H 0.1847 0.5778 0.0127 0.176 Uiso 0.54(3) 1 calc PR B 2
C45' C 0.135(2) 0.565(2) 0.2009(15) 0.093(6) Uani 0.54(3) 1 d PDU B 2
H45' H 0.1278 0.6353 0.1966 0.111 Uiso 0.54(3) 1 calc PR B 2
C46' C 0.096(2) 0.5063(13) 0.2730(16) 0.086(5) Uani 0.54(3) 1 d PDU B 2
C47' C 0.025(3) 0.548(3) 0.3590(19) 0.121(8) Uani 0.54(3) 1 d PDU B 2
H47D H -0.0552 0.5602 0.3678 0.182 Uiso 0.54(3) 1 calc PR B 2
H47E H 0.0287 0.6139 0.3595 0.182 Uiso 0.54(3) 1 calc PR B 2
H47F H 0.0545 0.4956 0.4053 0.182 Uiso 0.54(3) 1 calc PR B 2
C32 C 0.4055(16) 0.1291(13) -0.0555(8) 0.075(5) Uani 0.514(12) 1 d PDU C 1
H32A H 0.4841 0.1204 -0.0621 0.090 Uiso 0.514(12) 1 calc PR C 1
H32B H 0.4097 0.0810 -0.0911 0.090 Uiso 0.514(12) 1 calc PR C 1
C33 C 0.3331(19) 0.2422(13) -0.0833(8) 0.085(5) Uani 0.514(12) 1 d PDU C 1
H33A H 0.3811 0.2830 -0.1082 0.102 Uiso 0.514(12) 1 calc PR C 1
H33B H 0.2987 0.2447 -0.1279 0.102 Uiso 0.514(12) 1 calc PR C 1
C34 C 0.2404(16) 0.2888(10) -0.0053(8) 0.072(5) Uani 0.514(12) 1 d PDU C 1
H34A H 0.2480 0.3493 0.0061 0.086 Uiso 0.514(12) 1 calc PR C 1
H34B H 0.1642 0.3144 -0.0154 0.086 Uiso 0.514(12) 1 calc PR C 1
C35 C -0.1050(13) 0.2906(12) 0.2116(18) 0.089(5) Uani 0.514(12) 1 d PDU C 1
H35A H -0.1093 0.2440 0.2669 0.107 Uiso 0.514(12) 1 calc PR C 1
H35B H -0.0861 0.2495 0.1647 0.107 Uiso 0.514(12) 1 calc PR C 1
C36 C -0.2190(12) 0.3845(17) 0.2146(19) 0.101(6) Uani 0.514(12) 1 d PDU C 1
H36A H -0.2675 0.3914 0.2748 0.122 Uiso 0.514(12) 1 calc PR C 1
H36B H -0.2604 0.3771 0.1797 0.122 Uiso 0.514(12) 1 calc PR C 1
C37 C -0.1892(16) 0.4795(14) 0.1773(19) 0.109(7) Uani 0.514(12) 1 d PDU C 1
H37A H -0.2505 0.5432 0.2038 0.131 Uiso 0.514(12) 1 calc PR C 1
H37B H -0.1785 0.4934 0.1141 0.131 Uiso 0.514(12) 1 calc PR C 1
C38 C -0.0767(17) 0.4498(9) 0.199(2) 0.113(7) Uani 0.514(12) 1 d PDU C 1
H38A H -0.0313 0.4872 0.1564 0.136 Uiso 0.514(12) 1 calc PR C 1
H38B H -0.0922 0.4673 0.2574 0.136 Uiso 0.514(12) 1 calc PR C 1
C39 C 0.090(2) 0.2541(17) 0.4467(8) 0.082(5) Uani 0.514(12) 1 d PDU C 1
H39A H 0.0459 0.3315 0.4437 0.098 Uiso 0.514(12) 1 calc PR C 1
H39B H 0.1722 0.2389 0.4358 0.098 Uiso 0.514(12) 1 calc PR C 1
C40 C 0.048(2) 0.2007(19) 0.5351(8) 0.092(5) Uani 0.514(12) 1 d PDU C 1
H40A H 0.1108 0.1599 0.5633 0.110 Uiso 0.514(12) 1 calc PR C 1
H40B H -0.0144 0.2544 0.5725 0.110 Uiso 0.514(12) 1 calc PR C 1
C41 C 0.003(2) 0.1273(17) 0.5220(8) 0.068(7) Uani 0.514(12) 1 d PDU C 1
H41A H 0.0354 0.0567 0.5540 0.082 Uiso 0.514(12) 1 calc PR C 1
H41B H -0.0815 0.1559 0.5434 0.082 Uiso 0.514(12) 1 calc PR C 1
C42 C 0.040(2) 0.1195(15) 0.4266(9) 0.065(4) Uani 0.514(12) 1 d PDU C 1
H42A H -0.0241 0.1246 0.4078 0.078 Uiso 0.514(12) 1 calc PR C 1
H42B H 0.1052 0.0512 0.4132 0.078 Uiso 0.514(12) 1 calc PR C 1
C32' C 0.3738(18) 0.1199(14) -0.0593(6) 0.075(5) Uani 0.486(12) 1 d PDU C 2
H32C H 0.4509 0.1203 -0.0856 0.090 Uiso 0.486(12) 1 calc PR C 2
H32D H 0.3718 0.0620 -0.0798 0.090 Uiso 0.486(12) 1 calc PR C 2
C33' C 0.2838(19) 0.2243(15) -0.0843(8) 0.085(5) Uani 0.486(12) 1 d PDU C 2
H33C H 0.3206 0.2709 -0.1235 0.102 Uiso 0.486(12) 1 calc PR C 2
H33D H 0.2398 0.2133 -0.1148 0.102 Uiso 0.486(12) 1 calc PR C 2
C34' C 0.2049(16) 0.2746(13) -0.0036(8) 0.072(5) Uani 0.486(12) 1 d PDU C 2
H34C H 0.2018 0.3460 -0.0080 0.086 Uiso 0.486(12) 1 calc PR C 2
H34D H 0.1265 0.2811 0.0049 0.086 Uiso 0.486(12) 1 calc PR C 2
C35' C -0.1118(13) 0.3033(14) 0.2569(15) 0.089(5) Uani 0.486(12) 1 d PDU C 2
H35C H -0.1022 0.2817 0.3161 0.107 Uiso 0.486(12) 1 calc PR C 2
H35D H -0.1151 0.2449 0.2381 0.107 Uiso 0.486(12) 1 calc PR C 2
C36' C -0.2200(12) 0.4030(17) 0.2541(19) 0.101(6) Uani 0.486(12) 1 d PDU C 2
H36C H -0.2702 0.4164 0.3131 0.122 Uiso 0.486(12) 1 calc PR C 2
H36D H -0.2629 0.3966 0.2199 0.122 Uiso 0.486(12) 1 calc PR C 2
C37' C -0.1806(18) 0.4920(13) 0.2118(18) 0.109(7) Uani 0.486(12) 1 d PDU C 2
H37C H -0.1726 0.5220 0.2554 0.131 Uiso 0.486(12) 1 calc PR C 2
H37D H -0.2356 0.5490 0.1811 0.131 Uiso 0.486(12) 1 calc PR C 2
C38' C -0.0634(17) 0.4394(13) 0.1476(16) 0.113(7) Uani 0.486(12) 1 d PDU C 2
H38C H -0.0727 0.4354 0.0923 0.136 Uiso 0.486(12) 1 calc PR C 2
H38D H -0.0146 0.4781 0.1362 0.136 Uiso 0.486(12) 1 calc PR C 2
C39' C 0.028(2) 0.2862(14) 0.4459(10) 0.082(5) Uani 0.486(12) 1 d PDU C 2
H39C H -0.0286 0.3550 0.4271 0.098 Uiso 0.486(12) 1 calc PR C 2
H39D H 0.0909 0.2978 0.4529 0.098 Uiso 0.486(12) 1 calc PR C 2
C40' C -0.028(2) 0.2362(19) 0.5306(9) 0.092(5) Uani 0.486(12) 1 d PDU C 2
H40C H -0.1119 0.2790 0.5472 0.110 Uiso 0.486(12) 1 calc PR C 2
H40D H 0.0036 0.2317 0.5774 0.110 Uiso 0.486(12) 1 calc PR C 2
C41' C -0.004(4) 0.126(2) 0.5161(12) 0.19(3) Uani 0.486(12) 1 d PDU C 2
H41C H 0.0677 0.0724 0.5309 0.230 Uiso 0.486(12) 1 calc PR C 2
H41D H -0.0678 0.1052 0.5503 0.230 Uiso 0.486(12) 1 calc PR C 2
C42' C 0.009(2) 0.1394(17) 0.4195(12) 0.065(4) Uani 0.486(12) 1 d PDU C 2
H42C H -0.0671 0.1736 0.4073 0.078 Uiso 0.486(12) 1 calc PR C 2
H42D H 0.0522 0.0704 0.3963 0.078 Uiso 0.486(12) 1 calc PR C 2
Gd1 Gd 0.18340(3) 0.22714(3) 0.22495(2) 0.04261(17) Uani 1 1 d . B .
O1 O 0.1655(4) 0.0739(4) 0.2381(3) 0.0413(11) Uani 1 1 d . . .
O2 O 0.3621(5) 0.1527(4) 0.2281(3) 0.0487(12) Uani 1 1 d . . .
O3 O 0.3485(8) 0.0579(7) 0.4486(5) 0.094(2) Uani 1 1 d D . .
O4 O 0.2516(5) 0.2049(5) 0.0707(3) 0.0625(15) Uani 1 1 d D . .
O5 O -0.0137(6) 0.3302(5) 0.1957(6) 0.087(2) Uani 1 1 d D . .
O6 O 0.0746(6) 0.2099(5) 0.3805(3) 0.0704(17) Uani 1 1 d D . .
N1 N 0.1935(7) 0.3999(6) 0.1713(6) 0.074(2) Uani 1 1 d D . .
N2 N 0.1363(7) 0.4030(6) 0.2589(6) 0.072(2) Uani 1 1 d D B .
C1 C 0.2286(6) -0.0318(5) 0.2312(4) 0.0365(15) Uani 1 1 d . . .
C2 C 0.1975(7) -0.0871(6) 0.1871(5) 0.0425(16) Uani 1 1 d . . .
C3 C 0.0813(7) -0.0323(6) 0.1591(5) 0.0470(17) Uani 1 1 d . . .
C4 C 0.0827(8) 0.0627(8) 0.0880(6) 0.064(2) Uani 1 1 d . . .
H4A H 0.0078 0.1004 0.0755 0.097 Uiso 1 1 calc R . .
H4B H 0.1419 0.0366 0.0354 0.097 Uiso 1 1 calc R . .
H4C H 0.0993 0.1108 0.1085 0.097 Uiso 1 1 calc R . .
C5 C 0.0612(8) -0.1102(8) 0.1224(6) 0.065(2) Uani 1 1 d . . .
H5A H 0.0686 -0.1742 0.1633 0.098 Uiso 1 1 calc R . .
H5B H 0.1182 -0.1287 0.0671 0.098 Uiso 1 1 calc R . .
H5C H -0.0158 -0.0764 0.1136 0.098 Uiso 1 1 calc R . .
C6 C -0.0198(7) 0.0034(8) 0.2409(5) 0.060(2) Uani 1 1 d . . .
H6A H -0.0102 0.0517 0.2668 0.090 Uiso 1 1 calc R . .
H6B H -0.0206 -0.0585 0.2827 0.090 Uiso 1 1 calc R . .
H6C H -0.0922 0.0394 0.2247 0.090 Uiso 1 1 calc R . .
C7 C 0.2732(7) -0.1937(6) 0.1740(5) 0.0489(18) Uani 1 1 d . . .
H7 H 0.2548 -0.2296 0.1446 0.059 Uiso 1 1 calc R . .
C8 C 0.3738(7) -0.2491(6) 0.2020(5) 0.0525(19) Uani 1 1 d . . .
C9 C 0.4533(10) -0.3635(8) 0.1824(7) 0.080(3) Uani 1 1 d . . .
H9A H 0.4084 -0.3975 0.1765 0.120 Uiso 1 1 calc R . .
H9B H 0.4890 -0.4026 0.2298 0.120 Uiso 1 1 calc R . .
H9C H 0.5129 -0.3632 0.1285 0.120 Uiso 1 1 calc R . .
C10 C 0.3962(6) -0.1960(6) 0.2493(5) 0.0451(17) Uani 1 1 d . . .
H10 H 0.4621 -0.2324 0.2706 0.054 Uiso 1 1 calc R . .
C11 C 0.3240(6) -0.0898(5) 0.2665(4) 0.0344(14) Uani 1 1 d . . .
C12 C 0.3498(6) -0.0387(6) 0.3247(4) 0.0384(15) Uani 1 1 d . A .
H12 H 0.2895 0.0351 0.3267 0.046 Uiso 1 1 calc R . .
C13 C 0.4659(6) -0.0273(6) 0.2846(4) 0.0412(16) Uani 1 1 d . . .
C14 C 0.4649(6) 0.0713(6) 0.2383(4) 0.0405(16) Uani 1 1 d . . .
C15 C 0.5716(7) 0.0866(7) 0.2028(5) 0.0457(18) Uani 1 1 d . . .
C16 C 0.5712(8) 0.1971(7) 0.1571(6) 0.057(2) Uani 1 1 d . . .
C17 C 0.4924(10) 0.2829(8) 0.2205(7) 0.078(3) Uani 1 1 d . . .
H17A H 0.4130 0.2912 0.2347 0.117 Uiso 1 1 calc R . .
H17B H 0.4973 0.3503 0.1931 0.117 Uiso 1 1 calc R . .
H17C H 0.5175 0.2609 0.2735 0.117 Uiso 1 1 calc R . .
C18 C 0.5307(10) 0.2267(9) 0.0718(6) 0.081(3) Uani 1 1 d . . .
H18A H 0.5822 0.1722 0.0333 0.121 Uiso 1 1 calc R . .
H18B H 0.5325 0.2948 0.0427 0.121 Uiso 1 1 calc R . .
H18C H 0.4525 0.2316 0.0867 0.121 Uiso 1 1 calc R . .
C19 C 0.6968(9) 0.1929(10) 0.1277(7) 0.084(3) Uani 1 1 d . . .
H19A H 0.7284 0.1687 0.1776 0.126 Uiso 1 1 calc R . .
H19B H 0.6943 0.2635 0.1031 0.126 Uiso 1 1 calc R . .
H19C H 0.7453 0.1440 0.0841 0.126 Uiso 1 1 calc R . .
C20 C 0.6726(7) -0.0005(7) 0.2135(5) 0.0514(19) Uani 1 1 d . . .
H20 H 0.7430 0.0072 0.1894 0.062 Uiso 1 1 calc R . .
C21 C 0.6747(7) -0.0993(7) 0.2585(5) 0.0529(19) Uani 1 1 d . . .
C22 C 0.7886(8) -0.1922(9) 0.2677(7) 0.074(3) Uani 1 1 d . . .
H22A H 0.7735 -0.2417 0.3182 0.111 Uiso 1 1 calc R . .
H22B H 0.8392 -0.1656 0.2750 0.111 Uiso 1 1 calc R . .
H22C H 0.8255 -0.2286 0.2158 0.111 Uiso 1 1 calc R . .
C23 C 0.5700(6) -0.1095(6) 0.2944(5) 0.0458(17) Uani 1 1 d . . .
H23 H 0.5698 -0.1744 0.3266 0.055 Uiso 1 1 calc R . .
C24 C 0.3372(6) -0.0893(6) 0.4210(4) 0.0447(17) Uani 1 1 d . . .
C25 C 0.3203(8) -0.1821(8) 0.4535(5) 0.063(2) Uani 1 1 d . A .
H25 H 0.3194 -0.2196 0.4145 0.076 Uiso 1 1 calc R . .
C26 C 0.3044(10) -0.2233(10) 0.5423(6) 0.084(3) Uani 1 1 d . . .
H26 H 0.2938 -0.2871 0.5622 0.101 Uiso 1 1 calc R A .
C27 C 0.3049(10) -0.1669(13) 0.6001(6) 0.097(4) Uani 1 1 d . A .
H27 H 0.2921 -0.1916 0.6599 0.117 Uiso 1 1 calc R . .
C28 C 0.3240(10) -0.0753(12) 0.5702(6) 0.087(3) Uani 1 1 d . . .
H28 H 0.3278 -0.0392 0.6087 0.105 Uiso 1 1 calc R A .
C29 C 0.3376(8) -0.0371(8) 0.4819(5) 0.064(2) Uani 1 1 d D A .
C31 C 0.3476(7) 0.1041(6) 0.0396(4) 0.059(2) Uani 1 1 d D C .
H31A H 0.3174 0.0511 0.0454 0.071 Uiso 1 1 calc R D 1
H31B H 0.4037 0.0751 0.0743 0.071 Uiso 1 1 calc R 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
C30 O3 1.455(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30' O3 1.450(13) . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C43 C45 1.337(19) . ?
C43 N1 1.371(14) . ?
C43 C44 1.51(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.352(19) . ?
C45 H45 0.9300 . ?
C46 N2 1.355(15) . ?
C46 C47 1.48(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C43' C45' 1.331(18) . ?
C43' N1 1.367(14) . ?
C43' C44' 1.50(2) . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
C45' C46' 1.348(19) . ?
C45' H45' 0.9300 . ?
C46' N2 1.350(15) . ?
C46' C47' 1.48(2) . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C32 C33 1.481(9) . ?
C32 C31 1.504(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.475(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O4 1.471(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O5 1.481(9) . ?
C35 C36 1.484(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.488(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.509(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O5 1.504(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O6 1.489(9) . ?
C39 C40 1.495(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.493(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.476(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O6 1.484(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C32' C33' 1.477(9) . ?
C32' C31 1.505(9) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.475(9) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' O4 1.472(9) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' O5 1.486(9) . ?
C35' C36' 1.488(9) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' C37' 1.493(10) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' C38' 1.514(10) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' O5 1.491(9) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39' O6 1.481(9) . ?
C39' C40' 1.495(9) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C41' 1.497(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' C42' 1.496(10) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C42' O6 1.499(9) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
Gd1 O2 2.136(5) . ?
Gd1 O1 2.224(5) . ?
Gd1 O4 2.409(5) . ?
Gd1 N1 2.411(7) . ?
Gd1 N2 2.419(7) . ?
Gd1 O6 2.460(5) . ?
Gd1 O5 2.504(6) . ?
O1 C1 1.344(8) . ?
O2 C14 1.357(9) . ?
O3 C29 1.361(12) . ?
O4 C31 1.472(9) . ?
N1 N2 1.367(12) . ?
C1 C11 1.390(9) . ?
C1 C2 1.443(10) . ?
C2 C7 1.394(11) . ?
C2 C3 1.556(10) . ?
C3 C6 1.526(11) . ?
C3 C4 1.530(11) . ?
C3 C5 1.532(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.379(11) . ?
C7 H7 0.9300 . ?
C8 C10 1.378(11) . ?
C8 C9 1.511(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.396(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.528(9) . ?
C12 C13 1.526(9) . ?
C12 C24 1.533(9) . ?
C12 H12 0.9800 . ?
C13 C23 1.372(11) . ?
C13 C14 1.395(10) . ?
C14 C15 1.433(10) . ?
C15 C20 1.374(12) . ?
C15 C16 1.540(11) . ?
C16 C17 1.535(13) . ?
C16 C19 1.553(12) . ?
C16 C18 1.553(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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 1.387(12) . ?
C20 H20 0.9300 . ?
C21 C23 1.375(10) . ?
C21 C22 1.510(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.366(12) . ?
C24 C29 1.380(11) . ?
C25 C26 1.395(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(13) . ?
C28 H28 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
O3 C30' H30D 109.5 . . ?
O3 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
O3 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C45 C43 N1 108(2) . . ?
C45 C43 C44 130(2) . . ?
N1 C43 C44 122(2) . . ?
C43 C45 C46 109(2) . . ?
C43 C45 H45 125.5 . . ?
C46 C45 H45 125.5 . . ?
C45 C46 N2 108(2) . . ?
C45 C46 C47 131(2) . . ?
N2 C46 C47 122(2) . . ?
C45' C43' N1 110.5(18) . . ?
C45' C43' C44' 131.1(19) . . ?
N1 C43' C44' 118.0(19) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' C46' 105(2) . . ?
C43' C45' H45' 127.6 . . ?
C46' C45' H45' 127.6 . . ?
C45' C46' N2 111.6(19) . . ?
C45' C46' C47' 124(2) . . ?
N2 C46' C47' 124(2) . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C33 C32 C31 106.9(8) . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 108.2(8) . . ?
C34 C33 H33A 110.1 . . ?
C32 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O4 C34 C33 108.5(8) . . ?
O4 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O4 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O5 C35 C36 108.7(8) . . ?
O5 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O5 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 C37 105.2(9) . . ?
C35 C36 H36A 110.7 . . ?
C37 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 105.1(10) . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
O5 C38 C37 104.1(9) . . ?
O5 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
O5 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
O6 C39 C40 106.9(8) . . ?
O6 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O6 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 107.9(8) . . ?
C41 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 C40 107.2(8) . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 O6 107.4(8) . . ?
C41 C42 H42A 110.2 . . ?
O6 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
O6 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C33' C32' C31 107.4(8) . . ?
C33' C32' H32C 110.2 . . ?
C31 C32' H32C 110.2 . . ?
C33' C32' H32D 110.2 . . ?
C31 C32' H32D 110.2 . . ?
H32C C32' H32D 108.5 . . ?
C34' C33' C32' 108.6(8) . . ?
C34' C33' H33C 110.0 . . ?
C32' C33' H33C 110.0 . . ?
C34' C33' H33D 110.0 . . ?
C32' C33' H33D 110.0 . . ?
H33C C33' H33D 108.3 . . ?
O4 C34' C33' 107.3(8) . . ?
O4 C34' H34C 110.2 . . ?
C33' C34' H34C 110.2 . . ?
O4 C34' H34D 110.2 . . ?
C33' C34' H34D 110.2 . . ?
H34C C34' H34D 108.5 . . ?
O5 C35' C36' 106.1(8) . . ?
O5 C35' H35C 110.5 . . ?
C36' C35' H35C 110.5 . . ?
O5 C35' H35D 110.5 . . ?
C36' C35' H35D 110.5 . . ?
H35C C35' H35D 108.7 . . ?
C35' C36' C37' 105.9(10) . . ?
C35' C36' H36C 110.6 . . ?
C37' C36' H36C 110.5 . . ?
C35' C36' H36D 110.5 . . ?
C37' C36' H36D 110.6 . . ?
H36C C36' H36D 108.7 . . ?
C36' C37' C38' 104.6(11) . . ?
C36' C37' H37C 110.8 . . ?
C38' C37' H37C 110.8 . . ?
C36' C37' H37D 110.8 . . ?
C38' C37' H37D 110.8 . . ?
H37C C37' H37D 108.9 . . ?
O5 C38' C37' 102.2(10) . . ?
O5 C38' H38C 111.3 . . ?
C37' C38' H38C 111.3 . . ?
O5 C38' H38D 111.3 . . ?
C37' C38' H38D 111.3 . . ?
H38C C38' H38D 109.2 . . ?
O6 C39' C40' 106.4(8) . . ?
O6 C39' H39C 110.4 . . ?
C40' C39' H39C 110.4 . . ?
O6 C39' H39D 110.4 . . ?
C40' C39' H39D 110.4 . . ?
H39C C39' H39D 108.6 . . ?
C39' C40' C41' 107.2(9) . . ?
C39' C40' H40C 110.3 . . ?
C41' C40' H40C 110.3 . . ?
C39' C40' H40D 110.3 . . ?
C41' C40' H40D 110.3 . . ?
H40C C40' H40D 108.5 . . ?
C42' C41' C40' 101.9(11) . . ?
C42' C41' H41C 111.4 . . ?
C40' C41' H41C 111.4 . . ?
C42' C41' H41D 111.4 . . ?
C40' C41' H41D 111.4 . . ?
H41C C41' H41D 109.2 . . ?
C41' C42' O6 104.0(11) . . ?
C41' C42' H42C 111.0 . . ?
O6 C42' H42C 111.0 . . ?
C41' C42' H42D 111.0 . . ?
O6 C42' H42D 111.0 . . ?
H42C C42' H42D 109.0 . . ?
O2 Gd1 O1 95.51(18) . . ?
O2 Gd1 O4 87.7(2) . . ?
O1 Gd1 O4 82.48(19) . . ?
O2 Gd1 N1 91.4(2) . . ?
O1 Gd1 N1 164.0(2) . . ?
O4 Gd1 N1 83.4(3) . . ?
O2 Gd1 N2 98.1(2) . . ?
O1 Gd1 N2 157.5(2) . . ?
O4 Gd1 N2 115.8(2) . . ?
N1 Gd1 N2 32.9(3) . . ?
O2 Gd1 O6 103.9(2) . . ?
O1 Gd1 O6 77.97(18) . . ?
O4 Gd1 O6 158.0(2) . . ?
N1 Gd1 O6 114.3(3) . . ?
N2 Gd1 O6 81.5(2) . . ?
O2 Gd1 O5 170.0(2) . . ?
O1 Gd1 O5 89.7(2) . . ?
O4 Gd1 O5 84.6(2) . . ?
N1 Gd1 O5 81.5(2) . . ?
N2 Gd1 O5 79.7(3) . . ?
O6 Gd1 O5 85.4(3) . . ?
C1 O1 Gd1 142.2(4) . . ?
C14 O2 Gd1 157.3(5) . . ?
C29 O3 C30' 119.3(10) . . ?
C29 O3 C30 120.9(16) . . ?
C30' O3 C30 37(2) . . ?
C34 O4 C31 108.2(6) . . ?
C34 O4 C34' 22.8(13) . . ?
C31 O4 C34' 109.1(7) . . ?
C34 O4 Gd1 128.3(7) . . ?
C31 O4 Gd1 120.3(4) . . ?
C34' O4 Gd1 130.2(6) . . ?
C35 O5 C35' 30.0(12) . . ?
C35 O5 C38' 101.9(13) . . ?
C35' O5 C38' 108.5(8) . . ?
C35 O5 C38 106.1(8) . . ?
C35' O5 C38 95.9(12) . . ?
C38' O5 C38 32.3(14) . . ?
C35 O5 Gd1 127.7(8) . . ?
C35' O5 Gd1 117.8(9) . . ?
C38' O5 Gd1 130.0(10) . . ?
C38 O5 Gd1 121.0(8) . . ?
C39' O6 C42 106.3(10) . . ?
C39' O6 C39 29.1(12) . . ?
C42 O6 C39 108.0(7) . . ?
C39' O6 C42' 104.4(8) . . ?
C42 O6 C42' 16.1(18) . . ?
C39 O6 C42' 114.3(10) . . ?
C39' O6 Gd1 128.1(7) . . ?
C42 O6 Gd1 125.6(7) . . ?
C39 O6 Gd1 119.8(7) . . ?
C42' O6 Gd1 124.9(7) . . ?
C43' N1 N2 106.7(12) . . ?
C43' N1 C43 20.0(12) . . ?
N2 N1 C43 107.3(13) . . ?
C43' N1 Gd1 171.6(11) . . ?
N2 N1 Gd1 73.9(4) . . ?
C43 N1 Gd1 168.3(12) . . ?
C46' N2 C46 21.5(18) . . ?
C46' N2 N1 105.5(12) . . ?
C46 N2 N1 107.8(13) . . ?
C46' N2 Gd1 171.1(14) . . ?
C46 N2 Gd1 167.4(16) . . ?
N1 N2 Gd1 73.2(4) . . ?
O1 C1 C11 121.0(6) . . ?
O1 C1 C2 120.1(6) . . ?
C11 C1 C2 118.9(6) . . ?
C7 C2 C1 117.3(7) . . ?
C7 C2 C3 121.0(6) . . ?
C1 C2 C3 121.7(6) . . ?
C6 C3 C4 111.7(7) . . ?
C6 C3 C5 106.6(7) . . ?
C4 C3 C5 108.0(7) . . ?
C6 C3 C2 108.2(6) . . ?
C4 C3 C2 110.1(6) . . ?
C5 C3 C2 112.2(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 123.9(7) . . ?
C8 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
C10 C8 C7 116.9(7) . . ?
C10 C8 C9 122.5(8) . . ?
C7 C8 C9 120.6(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 122.7(7) . . ?
C8 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C1 C11 C10 119.7(6) . . ?
C1 C11 C12 120.6(6) . . ?
C10 C11 C12 119.8(6) . . ?
C13 C12 C11 113.0(5) . . ?
C13 C12 C24 111.4(6) . . ?
C11 C12 C24 115.3(6) . . ?
C13 C12 H12 105.4 . . ?
C11 C12 H12 105.4 . . ?
C24 C12 H12 105.4 . . ?
C23 C13 C14 119.3(7) . . ?
C23 C13 C12 122.3(7) . . ?
C14 C13 C12 118.5(7) . . ?
O2 C14 C13 119.5(6) . . ?
O2 C14 C15 120.5(7) . . ?
C13 C14 C15 120.1(7) . . ?
C20 C15 C14 117.1(7) . . ?
C20 C15 C16 122.0(7) . . ?
C14 C15 C16 120.8(7) . . ?
C17 C16 C15 110.0(7) . . ?
C17 C16 C19 108.8(8) . . ?
C15 C16 C19 110.5(8) . . ?
C17 C16 C18 111.4(9) . . ?
C15 C16 C18 109.8(7) . . ?
C19 C16 C18 106.3(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 C21 123.3(7) . . ?
C15 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C23 C21 C20 117.8(7) . . ?
C23 C21 C22 121.3(8) . . ?
C20 C21 C22 120.9(7) . . ?
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 . . ?
C13 C23 C21 122.4(7) . . ?
C13 C23 H23 118.8 . . ?
C21 C23 H23 118.8 . . ?
C25 C24 C29 115.9(7) . . ?
C25 C24 C12 124.8(7) . . ?
C29 C24 C12 119.3(7) . . ?
C24 C25 C26 123.1(10) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 118.2(11) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.9(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
O3 C29 C28 122.2(9) . . ?
O3 C29 C24 114.6(7) . . ?
C28 C29 C24 123.2(9) . . ?
O4 C31 C32 107.8(7) . . ?
O4 C31 C32' 106.6(7) . . ?
C32 C31 C32' 19.9(16) . . ?
O4 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32' C31 H31A 92.8 . . ?
O4 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C32' C31 H31B 126.9 . . ?
H31A C31 H31B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.171

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.267 0.958 27 1 ' '
2 0.010 0.733 0.042 27 1 ' '
3 0.441 0.401 0.672 10 1 ' '
4 0.558 0.599 0.328 10 1 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_140621c_0m
_database_code_depnum_ccdc_archive 'CCDC 1013334'
_audit_update_record             
;
2014-07-10 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H67 La N2 O6'
_chemical_formula_weight         894.94

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                   13.336(2)
_cell_length_b                   14.166(3)
_cell_length_c                   16.340(3)
_cell_angle_alpha                75.288(2)
_cell_angle_beta                 70.091(2)
_cell_angle_gamma                63.392(2)
_cell_volume                     2576.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8990
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8990
_reflns_number_gt                7543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.1590P)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         8990
_refine_ls_number_parameters     565
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.2207
_refine_ls_wR_factor_gt          0.2101
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.120
_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
C43 C 0.3173(16) 0.4940(11) 0.3585(14) 0.088(4) Uani 0.526(11) 1 d PDU A 1
C44 C 0.259(2) 0.471(3) 0.4479(16) 0.139(7) Uani 0.526(11) 1 d PDU A 1
H44A H 0.3022 0.4682 0.4857 0.209 Uiso 0.526(11) 1 calc PR A 1
H44B H 0.2537 0.4039 0.4556 0.209 Uiso 0.526(11) 1 calc PR A 1
H44C H 0.1824 0.5260 0.4621 0.209 Uiso 0.526(11) 1 calc PR A 1
C45 C 0.369(2) 0.4254(19) 0.3016(15) 0.111(6) Uani 0.526(11) 1 d PDU A 1
H45 H 0.3775 0.3551 0.3094 0.133 Uiso 0.526(11) 1 calc PR A 1
C46 C 0.407(2) 0.4843(14) 0.2276(16) 0.111(5) Uani 0.526(11) 1 d PDU A 1
C47 C 0.503(2) 0.444(3) 0.1410(18) 0.144(7) Uani 0.526(11) 1 d PDU A 1
H47A H 0.5077 0.5043 0.0989 0.217 Uiso 0.263(5) 1 calc PR A 1
H47B H 0.4824 0.4019 0.1173 0.217 Uiso 0.263(5) 1 calc PR A 1
H47C H 0.5767 0.4021 0.1538 0.217 Uiso 0.263(5) 1 calc PR A 1
H47D H 0.5368 0.3679 0.1478 0.217 Uiso 0.263(5) 1 calc PR A 1
H47E H 0.5622 0.4703 0.1294 0.217 Uiso 0.263(5) 1 calc PR A 1
H47F H 0.4678 0.4701 0.0928 0.217 Uiso 0.263(5) 1 calc PR A 1
C43' C 0.2769(18) 0.5102(12) 0.3628(16) 0.088(4) Uani 0.474(11) 1 d PDU A 2
C44' C 0.207(3) 0.493(3) 0.4495(18) 0.139(7) Uani 0.474(11) 1 d PDU A 2
H44D H 0.2294 0.5122 0.4909 0.209 Uiso 0.474(11) 1 calc PR A 2
H44E H 0.2192 0.4193 0.4633 0.209 Uiso 0.474(11) 1 calc PR A 2
H44F H 0.1268 0.5360 0.4522 0.209 Uiso 0.474(11) 1 calc PR A 2
C45' C 0.324(2) 0.450(2) 0.2994(17) 0.111(6) Uani 0.474(11) 1 d PDU A 2
H45' H 0.3208 0.3842 0.3059 0.133 Uiso 0.474(11) 1 calc PR A 2
C46' C 0.379(3) 0.4941(15) 0.2224(18) 0.111(5) Uani 0.474(11) 1 d PDU A 2
C47' C 0.441(3) 0.469(3) 0.1246(18) 0.144(7) Uani 0.474(11) 1 d PDU A 2
H47G H 0.4607 0.5270 0.0900 0.217 Uiso 0.237(5) 1 calc PR A 2
H47H H 0.3901 0.4589 0.1011 0.217 Uiso 0.237(5) 1 calc PR A 2
H47I H 0.5108 0.4052 0.1232 0.217 Uiso 0.237(5) 1 calc PR A 2
H47J H 0.4471 0.4004 0.1195 0.217 Uiso 0.237(5) 1 calc PR A 2
H47K H 0.5176 0.4685 0.1084 0.217 Uiso 0.237(5) 1 calc PR A 2
H47L H 0.3969 0.5222 0.0863 0.217 Uiso 0.237(5) 1 calc PR A 2
C35 C 0.4986(17) 0.8569(14) 0.0669(9) 0.075(4) Uani 0.526(11) 1 d PDU A 1
H35A H 0.5738 0.8275 0.0792 0.090 Uiso 0.526(11) 1 calc PR A 1
H35B H 0.4542 0.9266 0.0869 0.090 Uiso 0.526(11) 1 calc PR A 1
C36 C 0.514(3) 0.866(2) -0.0285(9) 0.108(4) Uani 0.526(11) 1 d PDU A 1
H36A H 0.5950 0.8455 -0.0598 0.129 Uiso 0.526(11) 1 calc PR A 1
H36B H 0.4705 0.9382 -0.0507 0.129 Uiso 0.526(11) 1 calc PR A 1
C37 C 0.468(2) 0.7922(18) -0.0412(8) 0.108(5) Uani 0.526(11) 1 d PDU A 1
H37A H 0.5299 0.7384 -0.0773 0.130 Uiso 0.526(11) 1 calc PR A 1
H37B H 0.4061 0.8316 -0.0700 0.130 Uiso 0.526(11) 1 calc PR A 1
C38 C 0.424(2) 0.7411(15) 0.0479(8) 0.097(4) Uani 0.526(11) 1 d PDU A 1
H38A H 0.3431 0.7548 0.0579 0.116 Uiso 0.526(11) 1 calc PR A 1
H38B H 0.4686 0.6648 0.0528 0.116 Uiso 0.526(11) 1 calc PR A 1
C39 C 0.5709(15) 0.5506(8) 0.321(2) 0.132(7) Uani 0.526(11) 1 d PDU A 1
H39A H 0.5404 0.5238 0.2905 0.159 Uiso 0.526(11) 1 calc PR A 1
H39B H 0.5516 0.5246 0.3831 0.159 Uiso 0.526(11) 1 calc PR A 1
C40 C 0.7001(14) 0.5143(13) 0.2856(17) 0.124(6) Uani 0.526(11) 1 d PDU A 1
H40A H 0.7256 0.4838 0.2315 0.149 Uiso 0.526(11) 1 calc PR A 1
H40B H 0.7393 0.4609 0.3275 0.149 Uiso 0.526(11) 1 calc PR A 1
C41 C 0.7271(12) 0.6107(18) 0.269(3) 0.151(5) Uani 0.526(11) 1 d PDU A 1
H41A H 0.7607 0.6261 0.2071 0.182 Uiso 0.526(11) 1 calc PR A 1
H41B H 0.7814 0.5995 0.3012 0.182 Uiso 0.526(11) 1 calc PR A 1
C42 C 0.6123(12) 0.7007(13) 0.3006(16) 0.101(5) Uani 0.526(11) 1 d PDU A 1
H42A H 0.6068 0.7165 0.3567 0.121 Uiso 0.526(11) 1 calc PR A 1
H42B H 0.6050 0.7643 0.2588 0.121 Uiso 0.526(11) 1 calc PR A 1
C35' C 0.465(2) 0.8818(12) 0.0717(10) 0.075(4) Uani 0.474(11) 1 d PDU A 2
H35C H 0.5279 0.8785 0.0903 0.090 Uiso 0.474(11) 1 calc PR A 2
H35D H 0.3971 0.9462 0.0887 0.090 Uiso 0.474(11) 1 calc PR A 2
C36' C 0.498(3) 0.8812(16) -0.0250(10) 0.108(4) Uani 0.474(11) 1 d PDU A 2
H36C H 0.5548 0.9125 -0.0542 0.129 Uiso 0.474(11) 1 calc PR A 2
H36D H 0.4308 0.9199 -0.0485 0.129 Uiso 0.474(11) 1 calc PR A 2
C37' C 0.550(2) 0.7650(16) -0.0353(9) 0.108(5) Uani 0.474(11) 1 d PDU A 2
H37C H 0.5322 0.7547 -0.0846 0.130 Uiso 0.474(11) 1 calc PR A 2
H37D H 0.6333 0.7356 -0.0451 0.130 Uiso 0.474(11) 1 calc PR A 2
C38' C 0.495(2) 0.7121(12) 0.0488(9) 0.097(4) Uani 0.474(11) 1 d PDU A 2
H38C H 0.4397 0.6919 0.0396 0.116 Uiso 0.474(11) 1 calc PR A 2
H38D H 0.5544 0.6487 0.0698 0.116 Uiso 0.474(11) 1 calc PR A 2
C39' C 0.5625(16) 0.5737(17) 0.3704(16) 0.132(7) Uani 0.474(11) 1 d PDU A 2
H39C H 0.5272 0.5249 0.3754 0.159 Uiso 0.474(11) 1 calc PR A 2
H39D H 0.5436 0.5940 0.4279 0.159 Uiso 0.474(11) 1 calc PR A 2
C40' C 0.6917(16) 0.5231(16) 0.3336(19) 0.124(6) Uani 0.474(11) 1 d PDU A 2
H40C H 0.7121 0.4658 0.3010 0.149 Uiso 0.474(11) 1 calc PR A 2
H40D H 0.7304 0.4943 0.3805 0.149 Uiso 0.474(11) 1 calc PR A 2
C41' C 0.7272(12) 0.609(2) 0.274(3) 0.151(5) Uani 0.474(11) 1 d PDU A 2
H41C H 0.7807 0.5838 0.2194 0.182 Uiso 0.474(11) 1 calc PR A 2
H41D H 0.7647 0.6326 0.3020 0.182 Uiso 0.474(11) 1 calc PR A 2
C42' C 0.6163(13) 0.6987(16) 0.2588(15) 0.101(5) Uani 0.474(11) 1 d PDU A 2
H42C H 0.6054 0.7630 0.2777 0.121 Uiso 0.474(11) 1 calc PR A 2
H42D H 0.6195 0.7126 0.1969 0.121 Uiso 0.474(11) 1 calc PR A 2
C31 C 0.2592(16) 0.7152(10) 0.5095(8) 0.089(5) Uani 0.526(11) 1 d PDU A 1
H31A H 0.3379 0.6861 0.5154 0.107 Uiso 0.526(11) 1 calc PR A 1
H31B H 0.2437 0.6579 0.5016 0.107 Uiso 0.526(11) 1 calc PR A 1
C32 C 0.1743(16) 0.7651(13) 0.5898(7) 0.094(5) Uani 0.526(11) 1 d PDU A 1
H32A H 0.1320 0.7214 0.6246 0.112 Uiso 0.526(11) 1 calc PR A 1
H32B H 0.2146 0.7729 0.6256 0.112 Uiso 0.526(11) 1 calc PR A 1
C33 C 0.0930(13) 0.8716(12) 0.5586(7) 0.083(4) Uani 0.526(11) 1 d PDU A 1
H33A H 0.0794 0.9252 0.5926 0.100 Uiso 0.526(11) 1 calc PR A 1
H33B H 0.0191 0.8698 0.5641 0.100 Uiso 0.526(11) 1 calc PR A 1
C31' C 0.2933(17) 0.7299(13) 0.5076(8) 0.089(5) Uani 0.474(11) 1 d PDU A 2
H31C H 0.3731 0.7208 0.4966 0.107 Uiso 0.474(11) 1 calc PR A 2
H31D H 0.2920 0.6603 0.5147 0.107 Uiso 0.474(11) 1 calc PR A 2
C32' C 0.2195(17) 0.7833(15) 0.5888(8) 0.094(5) Uani 0.474(11) 1 d PDU A 2
H32C H 0.1860 0.7373 0.6325 0.112 Uiso 0.474(11) 1 calc PR A 2
H32D H 0.2660 0.7994 0.6134 0.112 Uiso 0.474(11) 1 calc PR A 2
C33' C 0.1263(16) 0.8828(13) 0.5623(6) 0.083(4) Uani 0.474(11) 1 d PDU A 2
H33C H 0.1250 0.9431 0.5810 0.100 Uiso 0.474(11) 1 calc PR A 2
H33D H 0.0512 0.8786 0.5892 0.100 Uiso 0.474(11) 1 calc PR A 2
La1 La 0.31838(3) 0.77319(2) 0.27296(2) 0.04590(18) Uani 1 1 d . A .
O1 O 0.1315(4) 0.8530(4) 0.2727(3) 0.0523(10) Uani 1 1 d . . .
O2 O 0.3343(4) 0.9332(3) 0.2578(3) 0.0466(9) Uani 1 1 d . . .
O3 O 0.1583(8) 0.9384(6) 0.0532(4) 0.112(2) Uani 1 1 d . . .
O4 O 0.2464(5) 0.7964(4) 0.4353(3) 0.0718(14) Uani 1 1 d D . .
O5 O 0.4377(5) 0.7878(4) 0.1116(3) 0.0834(16) Uani 1 1 d D . .
O6 O 0.5218(5) 0.6664(5) 0.3088(5) 0.098(2) Uani 1 1 d D . .
N1 N 0.3051(7) 0.5944(5) 0.3290(5) 0.086(2) Uani 1 1 d D . .
N2 N 0.3667(6) 0.5908(5) 0.2429(6) 0.087(2) Uani 1 1 d D A .
C1 C 0.0318(5) 0.9324(5) 0.2611(4) 0.0434(13) Uani 1 1 d . . .
C2 C -0.0746(5) 0.9175(6) 0.2963(4) 0.0487(14) Uani 1 1 d . . .
C3 C -0.0801(6) 0.8129(6) 0.3434(4) 0.0594(16) Uani 1 1 d . . .
C4 C -0.2028(7) 0.8141(8) 0.3719(6) 0.087(3) Uani 1 1 d . . .
H4A H -0.2548 0.8704 0.4075 0.131 Uiso 1 1 calc R . .
H4B H -0.2014 0.7472 0.4051 0.131 Uiso 1 1 calc R . .
H4C H -0.2290 0.8253 0.3210 0.131 Uiso 1 1 calc R . .
C5 C -0.0375(8) 0.7838(8) 0.4293(5) 0.085(3) Uani 1 1 d . . .
H5A H 0.0363 0.7886 0.4147 0.127 Uiso 1 1 calc R . .
H5B H -0.0297 0.7127 0.4546 0.127 Uiso 1 1 calc R . .
H5C H -0.0932 0.8325 0.4707 0.127 Uiso 1 1 calc R . .
C6 C -0.0021(8) 0.7233(7) 0.2829(6) 0.083(2) Uani 1 1 d . . .
H6A H -0.0247 0.7437 0.2290 0.124 Uiso 1 1 calc R . .
H6B H -0.0114 0.6586 0.3118 0.124 Uiso 1 1 calc R . .
H6C H 0.0777 0.7126 0.2705 0.124 Uiso 1 1 calc R . .
C7 C -0.1744(5) 1.0037(6) 0.2844(4) 0.0545(16) Uani 1 1 d . . .
H7 H -0.2446 0.9958 0.3087 0.065 Uiso 1 1 calc R . .
C8 C -0.1769(5) 1.1021(6) 0.2381(4) 0.0587(17) Uani 1 1 d . . .
C9 C -0.2873(6) 1.1948(7) 0.2232(6) 0.082(2) Uani 1 1 d . . .
H9A H -0.2959 1.1947 0.1673 0.123 Uiso 1 1 calc R . .
H9B H -0.2830 1.2602 0.2244 0.123 Uiso 1 1 calc R . .
H9C H -0.3529 1.1880 0.2686 0.123 Uiso 1 1 calc R . .
C10 C -0.0707(5) 1.1112(5) 0.2042(4) 0.0481(14) Uani 1 1 d . . .
H10 H -0.0689 1.1753 0.1726 0.058 Uiso 1 1 calc R . .
C11 C 0.0321(5) 1.0295(5) 0.2152(4) 0.0438(13) Uani 1 1 d . . .
C12 C 0.1486(5) 1.0416(4) 0.1744(3) 0.0400(12) Uani 1 1 d . . .
H12 H 0.2082 0.9688 0.1732 0.048 Uiso 1 1 calc R . .
C13 C 0.1741(4) 1.0934(4) 0.2329(3) 0.0385(11) Uani 1 1 d . . .
C14 C 0.2723(5) 1.0358(4) 0.2670(3) 0.0383(11) Uani 1 1 d . . .
C15 C 0.3027(5) 1.0900(5) 0.3114(4) 0.0435(13) Uani 1 1 d . . .
C16 C 0.4177(5) 1.0376(5) 0.3392(4) 0.0500(14) Uani 1 1 d . . .
C17 C 0.4164(7) 0.9433(6) 0.4098(5) 0.0656(18) Uani 1 1 d . . .
H17A H 0.4937 0.9005 0.4161 0.098 Uiso 1 1 calc R . .
H17B H 0.3884 0.9011 0.3931 0.098 Uiso 1 1 calc R . .
H17C H 0.3661 0.9690 0.4646 0.098 Uiso 1 1 calc R . .
C18 C 0.4393(6) 1.1136(6) 0.3758(5) 0.069(2) Uani 1 1 d . . .
H18A H 0.3853 1.1291 0.4321 0.104 Uiso 1 1 calc R . .
H18B H 0.4289 1.1784 0.3364 0.104 Uiso 1 1 calc R . .
H18C H 0.5172 1.0813 0.3820 0.104 Uiso 1 1 calc R . .
C19 C 0.5197(6) 1.0010(6) 0.2584(4) 0.0636(18) Uani 1 1 d . . .
H19A H 0.5915 0.9688 0.2751 0.095 Uiso 1 1 calc R . .
H19B H 0.5196 1.0613 0.2151 0.095 Uiso 1 1 calc R . .
H19C H 0.5119 0.9502 0.2344 0.095 Uiso 1 1 calc R . .
C20 C 0.2270(5) 1.1950(5) 0.3257(4) 0.0507(14) Uani 1 1 d . . .
H20 H 0.2454 1.2303 0.3556 0.061 Uiso 1 1 calc R . .
C21 C 0.1266(5) 1.2495(5) 0.2978(4) 0.0540(15) Uani 1 1 d . . .
C22 C 0.0490(7) 1.3619(6) 0.3194(6) 0.083(2) Uani 1 1 d . . .
H22A H -0.0132 1.3909 0.2914 0.124 Uiso 1 1 calc R . .
H22B H 0.0936 1.4048 0.2987 0.124 Uiso 1 1 calc R . .
H22C H 0.0172 1.3611 0.3817 0.124 Uiso 1 1 calc R . .
C23 C 0.1038(5) 1.1971(5) 0.2501(4) 0.0487(14) Uani 1 1 d . . .
H23 H 0.0383 1.2332 0.2285 0.058 Uiso 1 1 calc R . .
C24 C 0.1623(5) 1.0896(5) 0.0804(4) 0.0471(14) Uani 1 1 d . . .
C25 C 0.1751(6) 1.1831(6) 0.0471(4) 0.0659(18) Uani 1 1 d . . .
H25 H 0.1723 1.2230 0.0857 0.079 Uiso 1 1 calc R . .
C26 C 0.1921(8) 1.2224(9) -0.0420(6) 0.098(3) Uani 1 1 d . . .
H26 H 0.2036 1.2853 -0.0625 0.118 Uiso 1 1 calc R . .
C27 C 0.1916(8) 1.1652(12) -0.0988(6) 0.109(4) Uani 1 1 d . . .
H27 H 0.2006 1.1907 -0.1580 0.131 Uiso 1 1 calc R . .
C28 C 0.1776(8) 1.0695(11) -0.0679(5) 0.097(3) Uani 1 1 d . . .
H28 H 0.1771 1.0305 -0.1056 0.117 Uiso 1 1 calc R . .
C29 C 0.1650(7) 1.0356(8) 0.0181(5) 0.073(2) Uani 1 1 d . . .
C30 C 0.1545(16) 0.8762(15) -0.0035(11) 0.197(8) Uani 1 1 d . . .
H30A H 0.1264 0.9225 -0.0522 0.296 Uiso 1 1 calc R . .
H30B H 0.1035 0.8408 0.0291 0.296 Uiso 1 1 calc R . .
H30C H 0.2312 0.8242 -0.0248 0.296 Uiso 1 1 calc R . .
C34 C 0.1516(6) 0.8960(6) 0.4631(4) 0.0690(19) Uani 1 1 d D A .
H34A H 0.0967 0.9228 0.4278 0.083 Uiso 1 1 calc R B 1
H34B H 0.1816 0.9492 0.4568 0.083 Uiso 1 1 calc R B 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
C43 C45 1.307(17) . ?
C43 N1 1.333(13) . ?
C43 C44 1.433(19) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.368(18) . ?
C45 H45 0.9300 . ?
C46 N2 1.413(15) . ?
C46 C47 1.57(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
C43' C45' 1.311(18) . ?
C43' N1 1.339(13) . ?
C43' C44' 1.435(19) . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
C45' C46' 1.374(19) . ?
C45' H45' 0.9300 . ?
C46' N2 1.418(15) . ?
C46' C47' 1.58(2) . ?
C47' H47G 0.9600 . ?
C47' H47H 0.9600 . ?
C47' H47I 0.9600 . ?
C47' H47J 0.9600 . ?
C47' H47K 0.9600 . ?
C47' H47L 0.9600 . ?
C35 O5 1.448(9) . ?
C35 C36 1.483(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.497(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.501(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O5 1.462(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O6 1.456(9) . ?
C39 C40 1.499(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.501(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.511(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O6 1.447(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C35' O5 1.469(9) . ?
C35' C36' 1.488(9) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' C37' 1.504(10) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' C38' 1.503(9) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' O5 1.441(9) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39' O6 1.447(9) . ?
C39' C40' 1.501(10) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C41' 1.502(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' C42' 1.507(10) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C42' O6 1.446(9) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C31 O4 1.441(9) . ?
C31 C32 1.499(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.494(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.518(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C31' O4 1.443(9) . ?
C31' C32' 1.501(9) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.486(9) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34 1.518(9) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
La1 O1 2.229(4) . ?
La1 O2 2.315(4) . ?
La1 N2 2.505(6) . ?
La1 N1 2.530(7) . ?
La1 O4 2.548(4) . ?
La1 O5 2.586(5) . ?
La1 O6 2.635(5) . ?
O1 C1 1.339(7) . ?
O2 C14 1.330(7) . ?
O3 C29 1.382(11) . ?
O3 C30 1.457(12) . ?
O4 C34 1.461(8) . ?
N1 N2 1.368(11) . ?
C1 C11 1.391(9) . ?
C1 C2 1.428(8) . ?
C2 C7 1.378(9) . ?
C2 C3 1.508(10) . ?
C3 C4 1.535(9) . ?
C3 C6 1.557(11) . ?
C3 C5 1.582(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.399(10) . ?
C7 H7 0.9300 . ?
C8 C10 1.387(8) . ?
C8 C9 1.516(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.376(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.537(8) . ?
C12 C24 1.498(8) . ?
C12 C13 1.539(7) . ?
C12 H12 0.9800 . ?
C13 C23 1.383(8) . ?
C13 C14 1.415(7) . ?
C14 C15 1.430(8) . ?
C15 C20 1.399(9) . ?
C15 C16 1.546(8) . ?
C16 C18 1.525(8) . ?
C16 C17 1.529(9) . ?
C16 C19 1.536(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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 1.380(9) . ?
C20 H20 0.9300 . ?
C21 C23 1.382(8) . ?
C21 C22 1.513(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.361(10) . ?
C24 C29 1.402(9) . ?
C25 C26 1.399(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.343(11) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
C45 C43 N1 117.9(19) . . ?
C45 C43 C44 124(2) . . ?
N1 C43 C44 118(2) . . ?
C43 C45 C46 101(2) . . ?
C43 C45 H45 129.3 . . ?
C46 C45 H45 129.3 . . ?
C45 C46 N2 110.5(19) . . ?
C45 C46 C47 128(2) . . ?
N2 C46 C47 120.0(19) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47D 109.5 . . ?
H47A C47 H47D 141.1 . . ?
H47B C47 H47D 56.3 . . ?
H47C C47 H47D 56.3 . . ?
C46 C47 H47E 109.5 . . ?
H47A C47 H47E 56.3 . . ?
H47B C47 H47E 141.1 . . ?
H47C C47 H47E 56.3 . . ?
H47D C47 H47E 109.5 . . ?
C46 C47 H47F 109.5 . . ?
H47A C47 H47F 56.3 . . ?
H47B C47 H47F 56.3 . . ?
H47C C47 H47F 141.1 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C45' C43' N1 105(2) . . ?
C45' C43' C44' 128(2) . . ?
N1 C43' C44' 126(2) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' C46' 113(2) . . ?
C43' C45' H45' 123.4 . . ?
C46' C45' H45' 123.4 . . ?
C45' C46' N2 104(2) . . ?
C45' C46' C47' 138(2) . . ?
N2 C46' C47' 117(2) . . ?
C46' C47' H47G 109.5 . . ?
C46' C47' H47H 109.5 . . ?
H47G C47' H47H 109.5 . . ?
C46' C47' H47I 109.5 . . ?
H47G C47' H47I 109.5 . . ?
H47H C47' H47I 109.5 . . ?
C46' C47' H47J 109.5 . . ?
H47G C47' H47J 141.1 . . ?
H47H C47' H47J 56.3 . . ?
H47I C47' H47J 56.3 . . ?
C46' C47' H47K 109.5 . . ?
H47G C47' H47K 56.3 . . ?
H47H C47' H47K 141.1 . . ?
H47I C47' H47K 56.3 . . ?
H47J C47' H47K 109.5 . . ?
C46' C47' H47L 109.5 . . ?
H47G C47' H47L 56.3 . . ?
H47H C47' H47L 56.3 . . ?
H47I C47' H47L 141.1 . . ?
H47J C47' H47L 109.5 . . ?
H47K C47' H47L 109.5 . . ?
O5 C35 C36 108.0(8) . . ?
O5 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 107.3(8) . . ?
C35 C36 H36A 110.3 . . ?
C37 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 C38 107.4(8) . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O5 C38 C37 106.7(8) . . ?
O5 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
O5 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
O6 C39 C40 107.2(8) . . ?
O6 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O6 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 C41 106.7(8) . . ?
C39 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C40 C41 C42 105.8(9) . . ?
C40 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
O6 C42 C41 107.0(9) . . ?
O6 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O6 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O5 C35' C36' 106.5(9) . . ?
O5 C35' H35C 110.4 . . ?
C36' C35' H35C 110.4 . . ?
O5 C35' H35D 110.4 . . ?
C36' C35' H35D 110.4 . . ?
H35C C35' H35D 108.6 . . ?
C35' C36' C37' 103.5(10) . . ?
C35' C36' H36C 111.1 . . ?
C37' C36' H36C 111.1 . . ?
C35' C36' H36D 111.1 . . ?
C37' C36' H36D 111.1 . . ?
H36C C36' H36D 109.0 . . ?
C38' C37' C36' 106.1(9) . . ?
C38' C37' H37C 110.5 . . ?
C36' C37' H37C 110.5 . . ?
C38' C37' H37D 110.5 . . ?
C36' C37' H37D 110.5 . . ?
H37C C37' H37D 108.7 . . ?
O5 C38' C37' 107.2(8) . . ?
O5 C38' H38C 110.3 . . ?
C37' C38' H38C 110.3 . . ?
O5 C38' H38D 110.3 . . ?
C37' C38' H38D 110.3 . . ?
H38C C38' H38D 108.5 . . ?
O6 C39' C40' 105.6(9) . . ?
O6 C39' H39C 110.6 . . ?
C40' C39' H39C 110.6 . . ?
O6 C39' H39D 110.6 . . ?
C40' C39' H39D 110.6 . . ?
H39C C39' H39D 108.8 . . ?
C39' C40' C41' 106.4(10) . . ?
C39' C40' H40C 110.4 . . ?
C41' C40' H40C 110.4 . . ?
C39' C40' H40D 110.4 . . ?
C41' C40' H40D 110.4 . . ?
H40C C40' H40D 108.6 . . ?
C40' C41' C42' 105.6(9) . . ?
C40' C41' H41C 110.6 . . ?
C42' C41' H41C 110.6 . . ?
C40' C41' H41D 110.6 . . ?
C42' C41' H41D 110.6 . . ?
H41C C41' H41D 108.7 . . ?
O6 C42' C41' 107.5(8) . . ?
O6 C42' H42C 110.2 . . ?
C41' C42' H42C 110.2 . . ?
O6 C42' H42D 110.2 . . ?
C41' C42' H42D 110.2 . . ?
H42C C42' H42D 108.5 . . ?
O4 C31 C32 107.9(8) . . ?
O4 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O4 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 C31 106.6(8) . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 106.1(8) . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O4 C31' C32' 107.8(8) . . ?
O4 C31' H31C 110.1 . . ?
C32' C31' H31C 110.1 . . ?
O4 C31' H31D 110.1 . . ?
C32' C31' H31D 110.1 . . ?
H31C C31' H31D 108.5 . . ?
C33' C32' C31' 106.9(8) . . ?
C33' C32' H32C 110.3 . . ?
C31' C32' H32C 110.3 . . ?
C33' C32' H32D 110.3 . . ?
C31' C32' H32D 110.3 . . ?
H32C C32' H32D 108.6 . . ?
C32' C33' C34 107.8(8) . . ?
C32' C33' H33C 110.1 . . ?
C34 C33' H33C 110.1 . . ?
C32' C33' H33D 110.1 . . ?
C34 C33' H33D 110.1 . . ?
H33C C33' H33D 108.5 . . ?
O1 La1 O2 92.79(15) . . ?
O1 La1 N2 100.7(2) . . ?
O2 La1 N2 158.7(2) . . ?
O1 La1 N1 92.0(2) . . ?
O2 La1 N1 165.2(2) . . ?
N2 La1 N1 31.5(3) . . ?
O1 La1 O4 85.84(16) . . ?
O2 La1 O4 82.97(16) . . ?
N2 La1 O4 114.1(2) . . ?
N1 La1 O4 83.4(2) . . ?
O1 La1 O5 106.82(18) . . ?
O2 La1 O5 78.07(16) . . ?
N2 La1 O5 82.3(2) . . ?
N1 La1 O5 113.8(2) . . ?
O4 La1 O5 157.6(2) . . ?
O1 La1 O6 167.8(2) . . ?
O2 La1 O6 91.32(17) . . ?
N2 La1 O6 78.9(2) . . ?
N1 La1 O6 81.3(2) . . ?
O4 La1 O6 83.2(2) . . ?
O5 La1 O6 85.3(2) . . ?
C1 O1 La1 157.9(4) . . ?
C14 O2 La1 142.9(4) . . ?
C29 O3 C30 118.8(10) . . ?
C31 O4 C31' 22.7(15) . . ?
C31 O4 C34 110.1(6) . . ?
C31' O4 C34 110.9(7) . . ?
C31 O4 La1 128.3(7) . . ?
C31' O4 La1 130.0(6) . . ?
C34 O4 La1 118.7(3) . . ?
C38' O5 C35 97.1(10) . . ?
C38' O5 C38 34.1(11) . . ?
C35 O5 C38 110.2(7) . . ?
C38' O5 C35' 108.2(8) . . ?
C35 O5 C35' 16.9(14) . . ?
C38 O5 C35' 112.1(11) . . ?
C38' O5 La1 130.8(6) . . ?
C35 O5 La1 129.4(7) . . ?
C38 O5 La1 118.8(7) . . ?
C35' O5 La1 120.8(7) . . ?
C42' O6 C42 26.9(12) . . ?
C42' O6 C39' 109.5(9) . . ?
C42 O6 C39' 94.2(13) . . ?
C42' O6 C39 106.9(12) . . ?
C42 O6 C39 107.7(8) . . ?
C39' O6 C39 35.9(16) . . ?
C42' O6 La1 118.7(8) . . ?
C42 O6 La1 130.4(8) . . ?
C39' O6 La1 131.8(9) . . ?
C39 O6 La1 120.4(9) . . ?
C43 N1 C43' 20.2(12) . . ?
C43 N1 N2 103.9(12) . . ?
C43' N1 N2 112.4(13) . . ?
C43 N1 La1 170.1(9) . . ?
C43' N1 La1 169.5(10) . . ?
N2 N1 La1 73.2(4) . . ?
N1 N2 C46 105.6(12) . . ?
N1 N2 C46' 104.6(12) . . ?
C46 N2 C46' 15(2) . . ?
N1 N2 La1 75.2(4) . . ?
C46 N2 La1 172.9(13) . . ?
C46' N2 La1 171.7(15) . . ?
O1 C1 C11 119.7(5) . . ?
O1 C1 C2 120.1(6) . . ?
C11 C1 C2 120.2(6) . . ?
C7 C2 C1 116.9(6) . . ?
C7 C2 C3 120.4(5) . . ?
C1 C2 C3 122.7(6) . . ?
C2 C3 C4 113.6(6) . . ?
C2 C3 C6 110.3(6) . . ?
C4 C3 C6 106.6(6) . . ?
C2 C3 C5 109.3(5) . . ?
C4 C3 C5 107.1(6) . . ?
C6 C3 C5 109.8(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 124.3(6) . . ?
C2 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C10 C8 C7 116.1(6) . . ?
C10 C8 C9 120.5(7) . . ?
C7 C8 C9 123.4(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 122.9(6) . . ?
C11 C10 H10 118.6 . . ?
C8 C10 H10 118.6 . . ?
C10 C11 C1 119.6(5) . . ?
C10 C11 C12 121.3(6) . . ?
C1 C11 C12 119.0(5) . . ?
C24 C12 C11 112.3(4) . . ?
C24 C12 C13 115.2(5) . . ?
C11 C12 C13 112.3(4) . . ?
C24 C12 H12 105.3 . . ?
C11 C12 H12 105.3 . . ?
C13 C12 H12 105.3 . . ?
C23 C13 C14 119.6(5) . . ?
C23 C13 C12 120.5(5) . . ?
C14 C13 C12 119.9(5) . . ?
O2 C14 C13 120.1(5) . . ?
O2 C14 C15 121.1(5) . . ?
C13 C14 C15 118.7(5) . . ?
C20 C15 C14 117.6(5) . . ?
C20 C15 C16 120.5(5) . . ?
C14 C15 C16 121.8(5) . . ?
C18 C16 C17 107.8(5) . . ?
C18 C16 C19 106.3(5) . . ?
C17 C16 C19 110.6(6) . . ?
C18 C16 C15 113.1(5) . . ?
C17 C16 C15 109.9(5) . . ?
C19 C16 C15 109.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.9(5) . . ?
C21 C20 H20 118.0 . . ?
C15 C20 H20 118.0 . . ?
C20 C21 C23 117.0(6) . . ?
C20 C21 C22 119.4(6) . . ?
C23 C21 C22 123.6(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 C13 122.8(5) . . ?
C21 C23 H23 118.6 . . ?
C13 C23 H23 118.6 . . ?
C25 C24 C29 114.5(6) . . ?
C25 C24 C12 125.8(6) . . ?
C29 C24 C12 119.6(6) . . ?
C24 C25 C26 123.5(8) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C27 C26 C25 118.2(10) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26 C27 C28 120.5(8) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 117.7(9) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 O3 121.4(8) . . ?
C28 C29 C24 125.5(9) . . ?
O3 C29 C24 113.0(6) . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C34 C33 106.7(6) . . ?
O4 C34 C33' 105.7(6) . . ?
C33 C34 C33' 21.2(12) . . ?
O4 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33' C34 H34A 128.1 . . ?
O4 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C33' C34 H34B 91.7 . . ?
H34A C34 H34B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.162


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.222 0.681 0.119 7 0 ' '
2 0.490 0.261 0.459 31 1 ' '
3 0.510 0.739 0.541 31 1 ' '
4 0.778 0.319 0.881 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_140620b_0m
_database_code_depnum_ccdc_archive 'CCDC 1024515'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 Gd N2 O6'
_chemical_formula_weight         997.43

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'
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   P2(1)/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                   13.740(2)
_cell_length_b                   20.389(4)
_cell_length_c                   18.914(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.246(2)
_cell_angle_gamma                90.00
_cell_volume                     5256.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_T_max  0.7798
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36973
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9257
_reflns_number_gt                7435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0405P)²+1.2726P] 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         9257
_refine_ls_number_parameters     612
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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
C37 C 0.7846(9) 0.4114(5) 0.3819(4) 0.064(2) Uani 0.528(10) 1 d PDU A 1
H37A H 0.7182 0.3980 0.3645 0.077 Uiso 0.528(10) 1 calc PR A 1
H37B H 0.8305 0.3835 0.3611 0.077 Uiso 0.528(10) 1 calc PR A 1
C38 C 0.8014(12) 0.4833(6) 0.3660(6) 0.092(3) Uani 0.528(10) 1 d PDU A 1
H38A H 0.8229 0.4887 0.3194 0.110 Uiso 0.528(10) 1 calc PR A 1
H38B H 0.7422 0.5088 0.3680 0.110 Uiso 0.528(10) 1 calc PR A 1
C42 C 0.7362(9) 0.1530(5) 0.6981(5) 0.084(3) Uani 0.528(10) 1 d PDU A 1
H42A H 0.7912 0.1242 0.7129 0.101 Uiso 0.528(10) 1 calc PR A 1
H42B H 0.6976 0.1581 0.7373 0.101 Uiso 0.528(10) 1 calc PR A 1
C43 C 0.6748(10) 0.1266(6) 0.6332(5) 0.099(3) Uani 0.528(10) 1 d PDU A 1
H43A H 0.6063 0.1380 0.6336 0.119 Uiso 0.528(10) 1 calc PR A 1
H43B H 0.6805 0.0793 0.6309 0.119 Uiso 0.528(10) 1 calc PR A 1
C37' C 0.7452(7) 0.4342(6) 0.3937(5) 0.064(2) Uani 0.472(10) 1 d PDU A 2
H37C H 0.6900 0.4606 0.4042 0.077 Uiso 0.472(10) 1 calc PR A 2
H37D H 0.7211 0.3982 0.3629 0.077 Uiso 0.472(10) 1 calc PR A 2
C38' C 0.8183(12) 0.4752(9) 0.3599(6) 0.092(3) Uani 0.472(10) 1 d PDU A 2
H38C H 0.8569 0.4486 0.3314 0.110 Uiso 0.472(10) 1 calc PR A 2
H38D H 0.7860 0.5098 0.3305 0.110 Uiso 0.472(10) 1 calc PR A 2
C42' C 0.7769(11) 0.1462(4) 0.6919(6) 0.084(3) Uani 0.472(10) 1 d PDU A 2
H42C H 0.8435 0.1300 0.6933 0.101 Uiso 0.472(10) 1 calc PR A 2
H42D H 0.7542 0.1378 0.7376 0.101 Uiso 0.472(10) 1 calc PR A 2
C43' C 0.7104(12) 0.1145(6) 0.6325(6) 0.099(3) Uani 0.472(10) 1 d PDU A 2
H43C H 0.7331 0.0708 0.6226 0.119 Uiso 0.472(10) 1 calc PR A 2
H43D H 0.6438 0.1117 0.6442 0.119 Uiso 0.472(10) 1 calc PR A 2
C10 C 0.5754(7) 0.4979(5) 0.9220(5) 0.104(3) Uani 0.590(4) 1 d PDU B 1
H10A H 0.5869 0.4540 0.9394 0.155 Uiso 0.590(4) 1 calc PR B 1
H10B H 0.5128 0.4999 0.8930 0.155 Uiso 0.590(4) 1 calc PR B 1
H10C H 0.5757 0.5274 0.9615 0.155 Uiso 0.590(4) 1 calc PR B 1
C11 C 0.6438(8) 0.5878(3) 0.8566(4) 0.104(2) Uani 0.590(4) 1 d PDU B 1
H11A H 0.6440 0.6146 0.8984 0.156 Uiso 0.590(4) 1 calc PR B 1
H11B H 0.5829 0.5937 0.8263 0.156 Uiso 0.590(4) 1 calc PR B 1
H11C H 0.6973 0.6005 0.8314 0.156 Uiso 0.590(4) 1 calc PR B 1
C12 C 0.7504(6) 0.5097(5) 0.9267(5) 0.111(3) Uani 0.590(4) 1 d PDU B 1
H12A H 0.8015 0.5327 0.9069 0.167 Uiso 0.590(4) 1 calc PR B 1
H12B H 0.7670 0.4640 0.9316 0.167 Uiso 0.590(4) 1 calc PR B 1
H12C H 0.7432 0.5276 0.9727 0.167 Uiso 0.590(4) 1 calc PR B 1
C26 C 1.0453(6) 0.4251(5) 0.9122(5) 0.098(3) Uani 0.590(4) 1 d PDU B 1
H26A H 1.0037 0.3890 0.9211 0.147 Uiso 0.590(4) 1 calc PR B 1
H26B H 1.0056 0.4618 0.8948 0.147 Uiso 0.590(4) 1 calc PR B 1
H26C H 1.0852 0.4371 0.9556 0.147 Uiso 0.590(4) 1 calc PR B 1
C27 C 1.1757(7) 0.4607(4) 0.8450(6) 0.105(3) Uani 0.590(4) 1 d PDU B 1
H27A H 1.2196 0.4692 0.8877 0.157 Uiso 0.590(4) 1 calc PR B 1
H27B H 1.1372 0.4991 0.8321 0.157 Uiso 0.590(4) 1 calc PR B 1
H27C H 1.2130 0.4494 0.8071 0.157 Uiso 0.590(4) 1 calc PR B 1
C28 C 1.1740(7) 0.3502(4) 0.8911(6) 0.104(3) Uani 0.590(4) 1 d PDU B 1
H28A H 1.1974 0.3612 0.9396 0.156 Uiso 0.590(4) 1 calc PR B 1
H28B H 1.2288 0.3442 0.8649 0.156 Uiso 0.590(4) 1 calc PR B 1
H28C H 1.1364 0.3105 0.8898 0.156 Uiso 0.590(4) 1 calc PR B 1
C10' C 0.6609(11) 0.4720(5) 0.9420(5) 0.104(3) Uani 0.410(4) 1 d PDU B 2
H10D H 0.7247 0.4520 0.9495 0.155 Uiso 0.410(4) 1 calc PR B 2
H10E H 0.6117 0.4385 0.9335 0.155 Uiso 0.410(4) 1 calc PR B 2
H10F H 0.6501 0.4968 0.9834 0.155 Uiso 0.410(4) 1 calc PR B 2
C11' C 0.5556(7) 0.5491(6) 0.8759(7) 0.104(2) Uani 0.410(4) 1 d PDU B 2
H11D H 0.5509 0.5704 0.9207 0.156 Uiso 0.410(4) 1 calc PR B 2
H11E H 0.5053 0.5164 0.8675 0.156 Uiso 0.410(4) 1 calc PR B 2
H11F H 0.5474 0.5810 0.8383 0.156 Uiso 0.410(4) 1 calc PR B 2
C12' C 0.7362(9) 0.5655(7) 0.8925(7) 0.111(3) Uani 0.410(4) 1 d PDU B 2
H12D H 0.7240 0.5934 0.9313 0.167 Uiso 0.410(4) 1 calc PR B 2
H12E H 0.7399 0.5917 0.8507 0.167 Uiso 0.410(4) 1 calc PR B 2
H12F H 0.7971 0.5427 0.9047 0.167 Uiso 0.410(4) 1 calc PR B 2
C26' C 1.0662(10) 0.4603(6) 0.8964(7) 0.098(3) Uani 0.410(4) 1 d PDU B 2
H26D H 0.9989 0.4504 0.9007 0.147 Uiso 0.410(4) 1 calc PR B 2
H26E H 1.0696 0.5004 0.8702 0.147 Uiso 0.410(4) 1 calc PR B 2
H26F H 1.1022 0.4652 0.9430 0.147 Uiso 0.410(4) 1 calc PR B 2
C27' C 1.2102(8) 0.4291(7) 0.8441(9) 0.105(3) Uani 0.410(4) 1 d PDU B 2
H27D H 1.2432 0.4484 0.8868 0.157 Uiso 0.410(4) 1 calc PR B 2
H27E H 1.2032 0.4611 0.8067 0.157 Uiso 0.410(4) 1 calc PR B 2
H27F H 1.2478 0.3926 0.8303 0.157 Uiso 0.410(4) 1 calc PR B 2
C28' C 1.1266(11) 0.3490(6) 0.9077(8) 0.104(3) Uani 0.410(4) 1 d PDU B 2
H28D H 1.1801 0.3589 0.9439 0.156 Uiso 0.410(4) 1 calc PR B 2
H28E H 1.1422 0.3106 0.8819 0.156 Uiso 0.410(4) 1 calc PR B 2
H28F H 1.0683 0.3411 0.9296 0.156 Uiso 0.410(4) 1 calc PR B 2
Gd1 Gd 0.732062(11) 0.328113(7) 0.537057(8) 0.03685(7) Uani 1 1 d . A .
O1 O 0.66695(15) 0.36357(10) 0.62719(11) 0.0424(5) Uani 1 1 d . . .
O2 O 0.88604(16) 0.33775(10) 0.59148(11) 0.0411(5) Uani 1 1 d . A .
O3 O 0.7067(2) 0.51757(15) 0.57144(16) 0.0818(9) Uani 1 1 d . B .
O4 O 0.8021(2) 0.40982(12) 0.45986(12) 0.0596(7) Uani 1 1 d D . .
O5 O 0.74381(19) 0.22240(11) 0.59755(13) 0.0581(7) Uani 1 1 d D . .
O6 O 0.78494(18) 0.25568(12) 0.44316(13) 0.0579(7) Uani 1 1 d . . .
N1 N 0.5912(2) 0.34238(15) 0.44655(16) 0.0557(8) Uani 1 1 d . . .
N2 N 0.5753(2) 0.28638(15) 0.48503(15) 0.0525(7) Uani 1 1 d . A .
C1 C 0.6617(2) 0.39880(14) 0.68629(16) 0.0364(7) Uani 1 1 d . . .
C2 C 0.5815(2) 0.39315(16) 0.72622(17) 0.0412(8) Uani 1 1 d . . .
C3 C 0.4927(3) 0.34880(19) 0.70158(19) 0.0530(9) Uani 1 1 d . . .
C4 C 0.4444(3) 0.3730(2) 0.6290(2) 0.0783(13) Uani 1 1 d . . .
H4A H 0.4914 0.3719 0.5955 0.117 Uiso 1 1 calc R . .
H4B H 0.4215 0.4171 0.6334 0.117 Uiso 1 1 calc R . .
H4C H 0.3900 0.3450 0.6124 0.117 Uiso 1 1 calc R . .
C5 C 0.4160(3) 0.3519(3) 0.7543(3) 0.0931(16) Uani 1 1 d . . .
H5A H 0.3651 0.3204 0.7406 0.140 Uiso 1 1 calc R . .
H5B H 0.3881 0.3950 0.7536 0.140 Uiso 1 1 calc R . .
H5C H 0.4470 0.3420 0.8015 0.140 Uiso 1 1 calc R . .
C6 C 0.5229(3) 0.27711(19) 0.6957(2) 0.0713(12) Uani 1 1 d . . .
H6A H 0.4656 0.2508 0.6823 0.107 Uiso 1 1 calc R . .
H6B H 0.5554 0.2624 0.7408 0.107 Uiso 1 1 calc R . .
H6C H 0.5667 0.2731 0.6602 0.107 Uiso 1 1 calc R . .
C7 C 0.5841(2) 0.43117(17) 0.78753(17) 0.0456(8) Uani 1 1 d . . .
H7 H 0.5325 0.4267 0.8146 0.055 Uiso 1 1 calc R . .
C8 C 0.6582(2) 0.47529(16) 0.81128(17) 0.0436(8) Uani 1 1 d . B .
C9 C 0.6550(3) 0.51715(18) 0.87804(19) 0.0561(10) Uani 1 1 d D . .
C13 C 0.7343(2) 0.48046(15) 0.77010(16) 0.0391(7) Uani 1 1 d . . .
H13 H 0.7846 0.5102 0.7835 0.047 Uiso 1 1 calc R B .
C14 C 0.7379(2) 0.44275(14) 0.70953(15) 0.0334(7) Uani 1 1 d . B .
C15 C 0.8249(2) 0.44906(14) 0.66666(16) 0.0349(7) Uani 1 1 d . . .
H15 H 0.8013 0.4314 0.6194 0.042 Uiso 1 1 calc R B .
C16 C 0.9121(2) 0.40627(14) 0.69455(15) 0.0326(7) Uani 1 1 d . B .
C17 C 0.9414(2) 0.35449(15) 0.65230(16) 0.0349(7) Uani 1 1 d . . .
C18 C 1.0309(2) 0.32053(15) 0.67678(18) 0.0400(8) Uani 1 1 d . B .
C19 C 1.0748(2) 0.26930(16) 0.63014(18) 0.0465(8) Uani 1 1 d . . .
C20 C 1.1724(3) 0.2404(2) 0.6655(2) 0.0730(12) Uani 1 1 d . B .
H20A H 1.2191 0.2750 0.6764 0.109 Uiso 1 1 calc R . .
H20B H 1.1970 0.2097 0.6336 0.109 Uiso 1 1 calc R . .
H20C H 1.1618 0.2183 0.7087 0.109 Uiso 1 1 calc R . .
C21 C 1.0953(3) 0.3021(2) 0.5607(2) 0.0619(10) Uani 1 1 d . B .
H21A H 1.0360 0.3212 0.5374 0.093 Uiso 1 1 calc R . .
H21B H 1.1189 0.2698 0.5300 0.093 Uiso 1 1 calc R . .
H21C H 1.1440 0.3356 0.5712 0.093 Uiso 1 1 calc R . .
C22 C 1.0051(3) 0.21047(17) 0.6132(2) 0.0605(10) Uani 1 1 d . B .
H22A H 0.9968 0.1879 0.6566 0.091 Uiso 1 1 calc R . .
H22B H 1.0326 0.1810 0.5814 0.091 Uiso 1 1 calc R . .
H22C H 0.9426 0.2259 0.5911 0.091 Uiso 1 1 calc R . .
C23 C 1.0810(2) 0.33852(15) 0.74268(18) 0.0432(8) Uani 1 1 d . . .
H23 H 1.1395 0.3169 0.7581 0.052 Uiso 1 1 calc R B .
C24 C 1.0498(2) 0.38639(16) 0.78683(17) 0.0427(8) Uani 1 1 d . B .
C25 C 1.1099(2) 0.40541(17) 0.85768(17) 0.0502(9) Uani 1 1 d D . .
C29 C 0.9642(2) 0.41905(15) 0.76104(16) 0.0400(7) Uani 1 1 d . . .
H29 H 0.9405 0.4510 0.7895 0.048 Uiso 1 1 calc R B .
C30 C 0.8479(2) 0.52101(15) 0.65392(17) 0.0418(8) Uani 1 1 d . B .
C31 C 0.9266(3) 0.55592(17) 0.6875(2) 0.0569(10) Uani 1 1 d . . .
H31 H 0.9724 0.5344 0.7198 0.068 Uiso 1 1 calc R B .
C32 C 0.9394(4) 0.6222(2) 0.6747(3) 0.0858(15) Uani 1 1 d . B .
H32 H 0.9924 0.6448 0.6985 0.103 Uiso 1 1 calc R . .
C33 C 0.8726(5) 0.6540(2) 0.6262(3) 0.0950(18) Uani 1 1 d . . .
H33 H 0.8808 0.6983 0.6172 0.114 Uiso 1 1 calc R B .
C34 C 0.7942(4) 0.6211(2) 0.5911(3) 0.0852(15) Uani 1 1 d . B .
H34 H 0.7492 0.6430 0.5585 0.102 Uiso 1 1 calc R . .
C35 C 0.7822(3) 0.55467(19) 0.6043(2) 0.0594(10) Uani 1 1 d . . .
C36 C 0.6417(4) 0.5447(3) 0.5168(3) 0.120(2) Uani 1 1 d . . .
H36A H 0.6070 0.5805 0.5353 0.180 Uiso 1 1 calc R B .
H36B H 0.5956 0.5119 0.4977 0.180 Uiso 1 1 calc R . .
H36C H 0.6775 0.5605 0.4799 0.180 Uiso 1 1 calc R . .
C39 C 0.8806(4) 0.5029(2) 0.4244(2) 0.0885(15) Uani 1 1 d D . .
H39A H 0.9419 0.5104 0.4053 0.106 Uiso 1 1 calc R A 1
H39B H 0.8625 0.5427 0.4475 0.106 Uiso 1 1 calc R A 1
C40 C 0.8908(3) 0.44806(19) 0.4754(2) 0.0650(11) Uani 1 1 d D A .
H40A H 0.9479 0.4218 0.4693 0.078 Uiso 1 1 calc R . .
H40B H 0.8974 0.4643 0.5240 0.078 Uiso 1 1 calc R . .
C41 C 0.7712(3) 0.21909(19) 0.6740(2) 0.0646(11) Uani 1 1 d D A .
H41A H 0.7405 0.2544 0.6974 0.078 Uiso 1 1 calc R C 1
H41B H 0.8418 0.2229 0.6856 0.078 Uiso 1 1 calc R C 1
C44 C 0.7158(4) 0.1591(2) 0.5702(3) 0.0912(16) Uani 1 1 d D A .
H44A H 0.7718 0.1351 0.5571 0.109 Uiso 1 1 calc R D 1
H44B H 0.6662 0.1622 0.5291 0.109 Uiso 1 1 calc R D 1
C45 C 0.7225(3) 0.2207(2) 0.3876(2) 0.0784(13) Uani 1 1 d . A .
H45A H 0.6801 0.2510 0.3586 0.094 Uiso 1 1 calc R . .
H45B H 0.6819 0.1889 0.4084 0.094 Uiso 1 1 calc R . .
C46 C 0.7895(4) 0.1876(2) 0.3444(2) 0.0781(14) Uani 1 1 d . . .
H46A H 0.7602 0.1834 0.2952 0.094 Uiso 1 1 calc R A .
H46B H 0.8074 0.1444 0.3633 0.094 Uiso 1 1 calc R . .
C47 C 0.8762(3) 0.2319(2) 0.3504(2) 0.0724(12) Uani 1 1 d . A .
H47A H 0.9348 0.2085 0.3415 0.087 Uiso 1 1 calc R . .
H47B H 0.8655 0.2685 0.3175 0.087 Uiso 1 1 calc R . .
C48 C 0.8833(3) 0.2545(2) 0.4256(2) 0.0735(12) Uani 1 1 d . A .
H48A H 0.9234 0.2246 0.4568 0.088 Uiso 1 1 calc R . .
H48B H 0.9123 0.2979 0.4305 0.088 Uiso 1 1 calc R . .
C49 C 0.5162(3) 0.3480(2) 0.3942(2) 0.0720(12) Uani 1 1 d . A .
C50 C 0.5083(4) 0.4036(3) 0.3414(3) 0.125(2) Uani 1 1 d . . .
H50A H 0.5380 0.4422 0.3639 0.187 Uiso 1 1 calc R A .
H50B H 0.4404 0.4121 0.3253 0.187 Uiso 1 1 calc R . .
H50C H 0.5414 0.3920 0.3015 0.187 Uiso 1 1 calc R . .
C51 C 0.4525(3) 0.2964(3) 0.3982(2) 0.0794(14) Uani 1 1 d . . .
H51 H 0.3948 0.2883 0.3682 0.095 Uiso 1 1 calc R A .
C52 C 0.4912(3) 0.2592(2) 0.4556(2) 0.0653(11) Uani 1 1 d . A .
C53 C 0.4512(4) 0.1987(3) 0.4855(3) 0.112(2) Uani 1 1 d . . .
H53A H 0.4520 0.1634 0.4520 0.169 Uiso 1 1 calc R A .
H53B H 0.3850 0.2065 0.4946 0.169 Uiso 1 1 calc R . .
H53C H 0.4907 0.1872 0.5293 0.169 Uiso 1 1 calc R . .


_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
C37 O4 1.464(7) . ?
C37 C38 1.519(9) . ?
C38 C39 1.504(8) . ?
C42 C43 1.498(8) . ?
C42 C41 1.521(8) . ?
C43 C44 1.532(8) . ?
C37' O4 1.476(7) . ?
C37' C38' 1.509(10) . ?
C38' C39 1.508(9) . ?
C42' C43' 1.502(9) . ?
C42' C41 1.525(8) . ?
C43' C44 1.497(9) . ?
C10 C9 1.506(7) . ?
C11 C9 1.500(7) . ?
C12 C9 1.512(7) . ?
C26 C25 1.497(7) . ?
C27 C25 1.483(6) . ?
C28 C25 1.517(7) . ?
C10' C9 1.514(8) . ?
C11' C9 1.509(8) . ?
C12' C9 1.489(8) . ?
C26' C25 1.503(8) . ?
C27' C25 1.512(8) . ?
C28' C25 1.489(8) . ?
Gd1 O1 2.148(2) . ?
Gd1 O2 2.242(2) . ?
Gd1 N2 2.408(3) . ?
Gd1 N1 2.434(3) . ?
Gd1 O5 2.436(2) . ?
Gd1 O4 2.487(2) . ?
Gd1 O6 2.488(2) . ?
O1 C1 1.338(3) . ?
O2 C17 1.341(4) . ?
O3 C35 1.369(5) . ?
O3 C36 1.393(5) . ?
O4 C40 1.445(4) . ?
O5 C44 1.425(4) . ?
O5 C41 1.449(4) . ?
O6 C48 1.432(5) . ?
O6 C45 1.457(4) . ?
N1 C49 1.342(5) . ?
N1 N2 1.386(4) . ?
N2 C52 1.338(4) . ?
C1 C14 1.406(4) . ?
C1 C2 1.417(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.543(5) . ?
C3 C6 1.527(5) . ?
C3 C4 1.530(5) . ?
C3 C5 1.541(5) . ?
C7 C8 1.390(5) . ?
C8 C13 1.385(4) . ?
C8 C9 1.529(4) . ?
C13 C14 1.386(4) . ?
C14 C15 1.532(4) . ?
C15 C16 1.521(4) . ?
C15 C30 1.526(4) . ?
C16 C29 1.391(4) . ?
C16 C17 1.413(4) . ?
C17 C18 1.436(4) . ?
C18 C23 1.395(5) . ?
C18 C19 1.538(4) . ?
C19 C21 1.531(5) . ?
C19 C20 1.539(5) . ?
C19 C22 1.543(5) . ?
C23 C24 1.387(4) . ?
C24 C29 1.385(4) . ?
C24 C25 1.533(4) . ?
C30 C31 1.381(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.375(7) . ?
C33 C34 1.367(7) . ?
C34 C35 1.391(6) . ?
C39 C40 1.471(5) . ?
C45 C46 1.469(6) . ?
C46 C47 1.487(6) . ?
C47 C48 1.486(5) . ?
C49 C51 1.377(7) . ?
C49 C50 1.505(6) . ?
C51 C52 1.376(6) . ?
C52 C53 1.490(6) . ?

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
O4 C37 C38 102.2(7) . . ?
C39 C38 C37 102.9(7) . . ?
C43 C42 C41 103.9(6) . . ?
C42 C43 C44 104.9(7) . . ?
O4 C37' C38' 103.7(7) . . ?
C39 C38' C37' 101.8(8) . . ?
C43' C42' C41 104.1(7) . . ?
C44 C43' C42' 104.0(7) . . ?
O1 Gd1 O2 93.99(8) . . ?
O1 Gd1 N2 90.15(9) . . ?
O2 Gd1 N2 164.26(9) . . ?
O1 Gd1 N1 98.29(9) . . ?
O2 Gd1 N1 158.92(10) . . ?
N2 Gd1 N1 33.27(10) . . ?
O1 Gd1 O5 86.25(8) . . ?
O2 Gd1 O5 81.90(8) . . ?
N2 Gd1 O5 83.23(9) . . ?
N1 Gd1 O5 115.84(9) . . ?
O1 Gd1 O4 118.11(8) . . ?
O2 Gd1 O4 78.36(8) . . ?
N2 Gd1 O4 112.90(9) . . ?
N1 Gd1 O4 80.75(9) . . ?
O5 Gd1 O4 149.39(9) . . ?
O1 Gd1 O6 162.71(8) . . ?
O2 Gd1 O6 92.07(8) . . ?
N2 Gd1 O6 79.94(9) . . ?
N1 Gd1 O6 81.18(9) . . ?
O5 Gd1 O6 78.58(8) . . ?
O4 Gd1 O6 78.99(9) . . ?
C1 O1 Gd1 156.3(2) . . ?
C17 O2 Gd1 144.75(19) . . ?
C35 O3 C36 119.7(4) . . ?
C40 O4 C37 102.7(4) . . ?
C40 O4 C37' 109.5(4) . . ?
C37 O4 C37' 30.3(4) . . ?
C40 O4 Gd1 128.4(2) . . ?
C37 O4 Gd1 125.4(3) . . ?
C37' O4 Gd1 121.4(4) . . ?
C44 O5 C41 110.1(3) . . ?
C44 O5 Gd1 129.2(2) . . ?
C41 O5 Gd1 120.2(2) . . ?
C48 O6 C45 108.2(3) . . ?
C48 O6 Gd1 123.0(2) . . ?
C45 O6 Gd1 127.4(2) . . ?
C49 N1 N2 107.5(3) . . ?
C49 N1 Gd1 176.7(3) . . ?
N2 N1 Gd1 72.34(17) . . ?
C52 N2 N1 108.0(3) . . ?
C52 N2 Gd1 176.0(3) . . ?
N1 N2 Gd1 74.40(17) . . ?
O1 C1 C14 119.1(3) . . ?
O1 C1 C2 122.0(3) . . ?
C14 C1 C2 118.9(3) . . ?
C7 C2 C1 117.3(3) . . ?
C7 C2 C3 121.0(3) . . ?
C1 C2 C3 121.7(3) . . ?
C6 C3 C4 109.5(3) . . ?
C6 C3 C5 107.5(4) . . ?
C4 C3 C5 108.3(3) . . ?
C6 C3 C2 111.8(3) . . ?
C4 C3 C2 108.6(3) . . ?
C5 C3 C2 111.1(3) . . ?
C8 C7 C2 124.8(3) . . ?
C13 C8 C7 116.2(3) . . ?
C13 C8 C9 121.6(3) . . ?
C7 C8 C9 122.1(3) . . ?
C12' C9 C11 57.4(6) . . ?
C12' C9 C10 130.6(6) . . ?
C11 C9 C10 110.1(6) . . ?
C12' C9 C11' 111.9(7) . . ?
C11 C9 C11' 61.0(6) . . ?
C10 C9 C11' 53.9(6) . . ?
C12' C9 C12 51.9(6) . . ?
C11 C9 C12 108.2(6) . . ?
C10 C9 C12 105.8(6) . . ?
C11' C9 C12 140.5(6) . . ?
C12' C9 C10' 107.0(7) . . ?
C11 C9 C10' 142.5(6) . . ?
C10 C9 C10' 51.0(6) . . ?
C11' C9 C10' 104.0(7) . . ?
C12 C9 C10' 59.8(6) . . ?
C12' C9 C8 115.0(5) . . ?
C11 C9 C8 109.0(4) . . ?
C10 C9 C8 114.1(4) . . ?
C11' C9 C8 109.8(5) . . ?
C12 C9 C8 109.5(4) . . ?
C10' C9 C8 108.4(5) . . ?
C8 C13 C14 122.1(3) . . ?
C13 C14 C1 120.6(3) . . ?
C13 C14 C15 120.2(3) . . ?
C1 C14 C15 119.2(3) . . ?
C16 C15 C30 115.9(3) . . ?
C16 C15 C14 113.7(2) . . ?
C30 C15 C14 110.8(2) . . ?
C29 C16 C17 120.0(3) . . ?
C29 C16 C15 119.9(3) . . ?
C17 C16 C15 120.0(3) . . ?
O2 C17 C16 120.3(3) . . ?
O2 C17 C18 121.6(3) . . ?
C16 C17 C18 118.1(3) . . ?
C23 C18 C17 117.9(3) . . ?
C23 C18 C19 120.4(3) . . ?
C17 C18 C19 121.6(3) . . ?
C21 C19 C18 108.9(3) . . ?
C21 C19 C20 107.2(3) . . ?
C18 C19 C20 113.2(3) . . ?
C21 C19 C22 109.8(3) . . ?
C18 C19 C22 111.7(3) . . ?
C20 C19 C22 106.0(3) . . ?
C24 C23 C18 124.6(3) . . ?
C29 C24 C23 116.1(3) . . ?
C29 C24 C25 121.7(3) . . ?
C23 C24 C25 122.1(3) . . ?
C27 C25 C28' 129.8(8) . . ?
C27 C25 C26 109.5(5) . . ?
C28' C25 C26 80.0(7) . . ?
C27 C25 C26' 78.6(7) . . ?
C28' C25 C26' 107.8(7) . . ?
C26 C25 C26' 32.6(6) . . ?
C27 C25 C27' 31.0(6) . . ?
C28' C25 C27' 106.4(7) . . ?
C26 C25 C27' 131.5(7) . . ?
C26' C25 C27' 105.9(6) . . ?
C27 C25 C28 107.2(5) . . ?
C28' C25 C28 29.2(7) . . ?
C26 C25 C28 106.0(5) . . ?
C26' C25 C28 126.6(8) . . ?
C27' C25 C28 79.2(7) . . ?
C27 C25 C24 108.9(5) . . ?
C28' C25 C24 112.5(7) . . ?
C26 C25 C24 111.7(4) . . ?
C26' C25 C24 114.2(6) . . ?
C27' C25 C24 109.5(7) . . ?
C28 C25 C24 113.4(5) . . ?
C24 C29 C16 123.0(3) . . ?
C31 C30 C35 117.3(3) . . ?
C31 C30 C15 126.0(3) . . ?
C35 C30 C15 116.7(3) . . ?
C30 C31 C32 122.0(4) . . ?
C33 C32 C31 119.1(5) . . ?
C34 C33 C32 120.8(4) . . ?
C33 C34 C35 119.6(5) . . ?
O3 C35 C34 123.8(4) . . ?
O3 C35 C30 115.0(3) . . ?
C34 C35 C30 121.2(4) . . ?
C40 C39 C38 106.3(5) . . ?
C40 C39 C38' 104.1(6) . . ?
C38 C39 C38' 12.1(16) . . ?
O4 C40 C39 105.6(3) . . ?
O5 C41 C42 106.7(5) . . ?
O5 C41 C42' 105.5(5) . . ?
C42 C41 C42' 22.8(8) . . ?
O5 C44 C43' 107.6(5) . . ?
O5 C44 C43 102.6(5) . . ?
C43' C44 C43 20.8(10) . . ?
O6 C45 C46 105.8(3) . . ?
C45 C46 C47 103.4(3) . . ?
C48 C47 C46 102.5(4) . . ?
O6 C48 C47 106.1(3) . . ?
N1 C49 C51 109.2(4) . . ?
N1 C49 C50 122.5(5) . . ?
C51 C49 C50 128.3(4) . . ?
C52 C51 C49 106.3(4) . . ?
N2 C52 C51 109.1(4) . . ?
N2 C52 C53 121.8(4) . . ?
C51 C52 C53 129.1(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.066
