# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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 1435035'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H81 N2 Nd O5'
_chemical_formula_sum            'C55 H81 N2 Nd O5'
_chemical_formula_weight         994.46

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   13.610(3)
_cell_length_b                   15.446(3)
_cell_length_c                   15.506(3)
_cell_angle_alpha                98.661(3)
_cell_angle_beta                 107.060(2)
_cell_angle_gamma                112.680(3)
_cell_volume                     2743.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11727
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22391
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10154
_reflns_number_gt                8735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0426P)²+3.9691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10154
_refine_ls_number_parameters     589
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.31251(3) 0.37108(2) 0.16218(2) 0.03033(11) Uani 1 1 d . . .
O1 O 0.3006(3) 0.4200(3) 0.0325(3) 0.0378(9) Uani 1 1 d . . .
O2 O 0.3489(3) 0.2740(3) 0.2454(3) 0.0369(9) Uani 1 1 d . . .
O3 O 0.1978(3) 0.4102(3) 0.2209(3) 0.0362(9) Uani 1 1 d . . .
O4 O 0.4350(4) 0.5627(3) 0.2322(3) 0.0456(11) Uani 1 1 d . . .
O5 O 0.5328(3) 0.4446(3) 0.2097(3) 0.0413(10) Uani 1 1 d . . .
N1 N 0.3016(4) 0.2221(3) 0.0384(3) 0.0296(10) Uani 1 1 d . . .
N2 N 0.1093(4) 0.2188(3) 0.0768(3) 0.0329(11) Uani 1 1 d . . .
H2 H 0.1007 0.1870 0.1217 0.039 Uiso 1 1 calc R . .
C1 C 0.1870(5) 0.1400(4) -0.0160(4) 0.0288(12) Uani 1 1 d . . .
C2 C 0.0911(5) 0.1435(4) -0.0038(4) 0.0318(13) Uani 1 1 d . . .
C3 C -0.0192(5) 0.0726(4) -0.0654(4) 0.0365(13) Uani 1 1 d . . .
H3 H -0.0841 0.0750 -0.0576 0.044 Uiso 1 1 calc R . .
C4 C -0.0340(6) -0.0015(4) -0.1381(4) 0.0424(15) Uani 1 1 d . . .
H4 H -0.1085 -0.0470 -0.1814 0.051 Uiso 1 1 calc R . .
C5 C 0.0606(6) -0.0079(4) -0.1465(4) 0.0438(16) Uani 1 1 d . . .
H5 H 0.0508 -0.0600 -0.1938 0.053 Uiso 1 1 calc R . .
C6 C 0.1707(6) 0.0621(4) -0.0854(4) 0.0379(14) Uani 1 1 d . . .
H6 H 0.2351 0.0567 -0.0912 0.046 Uiso 1 1 calc R . .
C7 C 0.3469(5) 0.2690(4) -0.0299(4) 0.0328(13) Uani 1 1 d . . .
H7A H 0.4191 0.3292 0.0064 0.039 Uiso 1 1 calc R . .
H7B H 0.3644 0.2239 -0.0670 0.039 Uiso 1 1 calc R . .
C8 C 0.2646(5) 0.2939(4) -0.0959(4) 0.0289(12) Uani 1 1 d . . .
C9 C 0.2497(5) 0.3742(4) -0.0600(4) 0.0308(12) Uani 1 1 d . . .
C10 C 0.1814(5) 0.4053(4) -0.1245(4) 0.0354(13) Uani 1 1 d . . .
C11 C 0.1221(5) 0.3469(5) -0.2181(4) 0.0440(15) Uani 1 1 d . . .
H11 H 0.0736 0.3653 -0.2597 0.053 Uiso 1 1 calc R . .
C12 C 0.1301(5) 0.2625(4) -0.2544(4) 0.0451(16) Uani 1 1 d . A .
C13 C 0.2063(5) 0.2395(4) -0.1915(4) 0.0407(14) Uani 1 1 d . . .
H13 H 0.2186 0.1862 -0.2139 0.049 Uiso 1 1 calc R . .
C14 C 0.1779(6) 0.5029(5) -0.0911(5) 0.0462(16) Uani 1 1 d . . .
C15 C 0.1073(7) 0.5265(6) -0.1715(6) 0.074(2) Uani 1 1 d . . .
H15A H 0.0275 0.4764 -0.1972 0.111 Uiso 1 1 calc R . .
H15B H 0.1379 0.5278 -0.2208 0.111 Uiso 1 1 calc R . .
H15C H 0.1115 0.5901 -0.1479 0.111 Uiso 1 1 calc R . .
C16 C 0.3025(6) 0.5874(5) -0.0501(5) 0.0551(18) Uani 1 1 d . . .
H16A H 0.3344 0.5897 -0.0986 0.083 Uiso 1 1 calc R . .
H16B H 0.3497 0.5761 0.0030 0.083 Uiso 1 1 calc R . .
H16C H 0.3016 0.6494 -0.0291 0.083 Uiso 1 1 calc R . .
C17 C 0.1259(7) 0.5004(6) -0.0157(5) 0.067(2) Uani 1 1 d . . .
H17A H 0.1239 0.5623 0.0034 0.101 Uiso 1 1 calc R . .
H17B H 0.1727 0.4905 0.0387 0.101 Uiso 1 1 calc R . .
H17C H 0.0480 0.4470 -0.0416 0.101 Uiso 1 1 calc R . .
C18 C 0.0604(7) 0.2002(5) -0.3568(5) 0.063(2) Uani 1 1 d D . .
C19 C -0.0665(13) 0.1551(15) -0.3775(12) 0.094(3) Uani 0.50 1 d PD A 1
H19A H -0.0885 0.2066 -0.3633 0.142 Uiso 0.50 1 calc PR A 1
H19B H -0.0838 0.1120 -0.3388 0.142 Uiso 0.50 1 calc PR A 1
H19C H -0.1093 0.1174 -0.4438 0.142 Uiso 0.50 1 calc PR A 1
C19' C -0.0339(15) 0.2261(14) -0.4041(11) 0.094(3) Uani 0.50 1 d PD A 2
H19D H 0.0002 0.2904 -0.4128 0.142 Uiso 0.50 1 calc PR A 2
H19E H -0.0774 0.2273 -0.3647 0.142 Uiso 0.50 1 calc PR A 2
H19F H -0.0850 0.1774 -0.4650 0.142 Uiso 0.50 1 calc PR A 2
C20 C 0.0989(16) 0.1221(13) -0.3845(11) 0.094(3) Uani 0.50 1 d PD A 1
H20A H 0.0543 0.0853 -0.4508 0.142 Uiso 0.50 1 calc PR A 1
H20B H 0.0864 0.0776 -0.3464 0.142 Uiso 0.50 1 calc PR A 1
H20C H 0.1802 0.1542 -0.3736 0.142 Uiso 0.50 1 calc PR A 1
C20' C -0.0108(17) 0.0942(14) -0.3636(11) 0.094(3) Uani 0.50 1 d P A 2
H20D H -0.0672 0.0590 -0.4278 0.142 Uiso 0.50 1 calc PR A 2
H20E H -0.0504 0.0921 -0.3205 0.142 Uiso 0.50 1 calc PR A 2
H20F H 0.0394 0.0636 -0.3469 0.142 Uiso 0.50 1 calc PR A 2
C21 C 0.0863(18) 0.2650(13) -0.4222(11) 0.094(3) Uani 0.50 1 d PD A 1
H21A H 0.1689 0.2980 -0.4061 0.142 Uiso 0.50 1 calc PR A 1
H21B H 0.0584 0.3135 -0.4140 0.142 Uiso 0.50 1 calc PR A 1
H21C H 0.0478 0.2239 -0.4875 0.142 Uiso 0.50 1 calc PR A 1
C21' C 0.1360(15) 0.2120(15) -0.4151(11) 0.094(3) Uani 0.50 1 d PD A 2
H21D H 0.0875 0.1759 -0.4810 0.142 Uiso 0.50 1 calc PR A 2
H21E H 0.1903 0.1865 -0.3921 0.142 Uiso 0.50 1 calc PR A 2
H21F H 0.1779 0.2811 -0.4089 0.142 Uiso 0.50 1 calc PR A 2
C22 C 0.3866(5) 0.1909(4) 0.0910(4) 0.0337(13) Uani 1 1 d . . .
H22A H 0.4612 0.2496 0.1245 0.040 Uiso 1 1 calc R . .
H22B H 0.3964 0.1478 0.0445 0.040 Uiso 1 1 calc R . .
C23 C 0.3586(5) 0.1382(4) 0.1619(4) 0.0323(13) Uani 1 1 d . . .
C24 C 0.3486(5) 0.1863(4) 0.2408(4) 0.0340(13) Uani 1 1 d . . .
C25 C 0.3384(5) 0.1398(4) 0.3130(4) 0.0373(14) Uani 1 1 d . . .
C26 C 0.3356(5) 0.0481(4) 0.2984(4) 0.0436(15) Uani 1 1 d . . .
H26 H 0.3285 0.0173 0.3456 0.052 Uiso 1 1 calc R . .
C27 C 0.3421(5) -0.0014(4) 0.2210(4) 0.0413(15) Uani 1 1 d . . .
C28 C 0.3537(5) 0.0455(4) 0.1519(4) 0.0406(14) Uani 1 1 d . . .
H28 H 0.3584 0.0138 0.0976 0.049 Uiso 1 1 calc R . .
C29 C 0.3311(6) 0.1908(4) 0.4022(4) 0.0424(15) Uani 1 1 d . . .
C30 C 0.3308(7) 0.1329(5) 0.4741(5) 0.065(2) Uani 1 1 d . . .
H30A H 0.2652 0.0681 0.4455 0.098 Uiso 1 1 calc R . .
H30B H 0.3255 0.1674 0.5289 0.098 Uiso 1 1 calc R . .
H30C H 0.4016 0.1265 0.4935 0.098 Uiso 1 1 calc R . .
C31 C 0.2173(6) 0.1992(5) 0.3749(4) 0.0526(17) Uani 1 1 d . . .
H31A H 0.2141 0.2356 0.3292 0.079 Uiso 1 1 calc R . .
H31B H 0.2137 0.2333 0.4309 0.079 Uiso 1 1 calc R . .
H31C H 0.1524 0.1339 0.3475 0.079 Uiso 1 1 calc R . .
C32 C 0.4348(6) 0.2935(5) 0.4520(4) 0.0539(18) Uani 1 1 d . . .
H32A H 0.5059 0.2875 0.4681 0.081 Uiso 1 1 calc R . .
H32B H 0.4299 0.3235 0.5093 0.081 Uiso 1 1 calc R . .
H32C H 0.4339 0.3342 0.4102 0.081 Uiso 1 1 calc R . .
C33 C 0.3435(6) -0.1014(4) 0.2150(5) 0.0547(18) Uani 1 1 d . . .
C34 C 0.2310(8) -0.1748(5) 0.2188(7) 0.091(3) Uani 1 1 d . . .
H34A H 0.1654 -0.1780 0.1694 0.136 Uiso 1 1 calc R . .
H34B H 0.2286 -0.1533 0.2799 0.136 Uiso 1 1 calc R . .
H34C H 0.2282 -0.2394 0.2096 0.136 Uiso 1 1 calc R . .
C35 C 0.4470(8) -0.0884(6) 0.2986(6) 0.097(3) Uani 1 1 d . . .
H35A H 0.4464 -0.1517 0.2969 0.146 Uiso 1 1 calc R . .
H35B H 0.4426 -0.0615 0.3572 0.146 Uiso 1 1 calc R . .
H35C H 0.5178 -0.0438 0.2947 0.146 Uiso 1 1 calc R . .
C36 C 0.3500(9) -0.1448(6) 0.1230(6) 0.090(3) Uani 1 1 d . . .
H36A H 0.2845 -0.1530 0.0698 0.135 Uiso 1 1 calc R . .
H36B H 0.3488 -0.2082 0.1217 0.135 Uiso 1 1 calc R . .
H36C H 0.4210 -0.1008 0.1188 0.135 Uiso 1 1 calc R . .
C37 C 0.0231(5) 0.2574(5) 0.0634(4) 0.0410(15) Uani 1 1 d . . .
H37A H -0.0508 0.2077 0.0143 0.049 Uiso 1 1 calc R . .
H37B H 0.0491 0.3159 0.0422 0.049 Uiso 1 1 calc R . .
C38 C 0.0067(5) 0.2835(4) 0.1536(4) 0.0335(13) Uani 1 1 d . . .
C39 C 0.0969(5) 0.3617(4) 0.2292(4) 0.0318(13) Uani 1 1 d . . .
C40 C 0.0790(5) 0.3872(4) 0.3141(4) 0.0347(13) Uani 1 1 d . . .
C41 C -0.0273(6) 0.3293(4) 0.3161(4) 0.0421(15) Uani 1 1 d . . .
H41 H -0.0390 0.3450 0.3720 0.051 Uiso 1 1 calc R . .
C42 C -0.1176(5) 0.2499(4) 0.2414(5) 0.0437(15) Uani 1 1 d . B .
C43 C -0.0985(5) 0.2281(4) 0.1596(5) 0.0429(15) Uani 1 1 d . . .
H43 H -0.1573 0.1750 0.1073 0.052 Uiso 1 1 calc R . .
C44 C 0.1722(6) 0.4771(5) 0.3983(4) 0.0455(16) Uani 1 1 d . . .
C45 C 0.1388(7) 0.4895(6) 0.4830(5) 0.072(2) Uani 1 1 d . . .
H45A H 0.0680 0.4960 0.4646 0.108 Uiso 1 1 calc R . .
H45B H 0.2000 0.5481 0.5330 0.108 Uiso 1 1 calc R . .
H45C H 0.1271 0.4325 0.5056 0.108 Uiso 1 1 calc R . .
C46 C 0.2861(6) 0.4719(5) 0.4327(5) 0.0579(19) Uani 1 1 d . . .
H46A H 0.2761 0.4163 0.4573 0.087 Uiso 1 1 calc R . .
H46B H 0.3443 0.5321 0.4822 0.087 Uiso 1 1 calc R . .
H46C H 0.3105 0.4640 0.3804 0.087 Uiso 1 1 calc R . .
C47 C 0.1898(7) 0.5706(5) 0.3672(5) 0.069(2) Uani 1 1 d . . .
H47A H 0.1966 0.5610 0.3063 0.103 Uiso 1 1 calc R . .
H47B H 0.2597 0.6261 0.4136 0.103 Uiso 1 1 calc R . .
H47C H 0.1243 0.5835 0.3621 0.103 Uiso 1 1 calc R . .
C48 C -0.2313(6) 0.1906(5) 0.2509(5) 0.0575(18) Uani 1 1 d D . .
C49 C -0.3200(16) 0.1055(13) 0.1599(14) 0.091(3) Uani 0.50 1 d PD B 1
H49A H -0.2875 0.0621 0.1450 0.137 Uiso 0.50 1 calc PR B 1
H49B H -0.3382 0.1322 0.1080 0.137 Uiso 0.50 1 calc PR B 1
H49C H -0.3897 0.0690 0.1697 0.137 Uiso 0.50 1 calc PR B 1
C49' C -0.3337(18) 0.1406(15) 0.1538(17) 0.091(3) Uani 0.50 1 d P B 2
H49D H -0.3127 0.1082 0.1089 0.137 Uiso 0.50 1 calc PR B 2
H49E H -0.3523 0.1899 0.1314 0.137 Uiso 0.50 1 calc PR B 2
H49F H -0.4003 0.0924 0.1603 0.137 Uiso 0.50 1 calc PR B 2
C50 C -0.2898(15) 0.2579(13) 0.2616(15) 0.091(3) Uani 0.50 1 d PD B 1
H50A H -0.3543 0.2257 0.2795 0.137 Uiso 0.50 1 calc PR B 1
H50B H -0.3175 0.2706 0.2020 0.137 Uiso 0.50 1 calc PR B 1
H50C H -0.2343 0.3197 0.3101 0.137 Uiso 0.50 1 calc PR B 1
C50' C -0.2522(16) 0.2468(14) 0.3273(15) 0.091(3) Uani 0.50 1 d P B 2
H50D H -0.3203 0.2028 0.3351 0.137 Uiso 0.50 1 calc PR B 2
H50E H -0.2636 0.3006 0.3090 0.137 Uiso 0.50 1 calc PR B 2
H50F H -0.1859 0.2727 0.3864 0.137 Uiso 0.50 1 calc PR B 2
C51 C -0.2152(17) 0.1460(14) 0.3297(13) 0.091(3) Uani 0.50 1 d PD B 1
H51A H -0.1964 0.1931 0.3883 0.137 Uiso 0.50 1 calc PR B 1
H51B H -0.1528 0.1285 0.3357 0.137 Uiso 0.50 1 calc PR B 1
H51C H -0.2858 0.0875 0.3164 0.137 Uiso 0.50 1 calc PR B 1
C51' C -0.2227(17) 0.1036(12) 0.2827(15) 0.091(3) Uani 0.50 1 d PD B 2
H51D H -0.1579 0.1280 0.3427 0.137 Uiso 0.50 1 calc PR B 2
H51E H -0.2114 0.0636 0.2357 0.137 Uiso 0.50 1 calc PR B 2
H51F H -0.2933 0.0641 0.2900 0.137 Uiso 0.50 1 calc PR B 2
C52 C 0.5517(6) 0.6082(5) 0.2416(6) 0.065(2) Uani 1 1 d . . .
H52A H 0.6029 0.6316 0.3085 0.078 Uiso 1 1 calc R . .
H52B H 0.5661 0.6648 0.2170 0.078 Uiso 1 1 calc R . .
C53 C 0.5750(6) 0.5372(4) 0.1892(5) 0.0521(17) Uani 1 1 d . . .
H53A H 0.5380 0.5263 0.1213 0.063 Uiso 1 1 calc R . .
H53B H 0.6584 0.5638 0.2057 0.063 Uiso 1 1 calc R . .
C54 C 0.3880(7) 0.6295(5) 0.2426(6) 0.072(2) Uani 1 1 d . . .
H54A H 0.4215 0.6685 0.3084 0.107 Uiso 1 1 calc R . .
H54B H 0.3050 0.5931 0.2227 0.107 Uiso 1 1 calc R . .
H54C H 0.4055 0.6726 0.2039 0.107 Uiso 1 1 calc R . .
C55 C 0.6106(6) 0.4445(6) 0.2940(5) 0.069(2) Uani 1 1 d . . .
H55A H 0.6858 0.4637 0.2906 0.104 Uiso 1 1 calc R . .
H55B H 0.5819 0.3791 0.3011 0.104 Uiso 1 1 calc R . .
H55C H 0.6172 0.4907 0.3478 0.104 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
Nd1 O2 2.223(4) . ?
Nd1 O1 2.237(4) . ?
Nd1 O3 2.242(4) . ?
Nd1 O5 2.578(4) . ?
Nd1 N2 2.614(4) . ?
Nd1 O4 2.624(4) . ?
Nd1 N1 2.690(4) . ?
O1 C9 1.331(6) . ?
O2 C24 1.343(6) . ?
O3 C39 1.343(6) . ?
O4 C52 1.417(8) . ?
O4 C54 1.420(7) . ?
O5 C55 1.421(7) . ?
O5 C53 1.445(7) . ?
N1 C1 1.461(7) . ?
N1 C22 1.494(6) . ?
N1 C7 1.514(6) . ?
N2 C2 1.461(7) . ?
N2 C37 1.487(7) . ?
N2 H2 0.9200 . ?
C1 C6 1.385(7) . ?
C1 C2 1.393(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.492(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.394(7) . ?
C8 C13 1.398(7) . ?
C9 C10 1.427(7) . ?
C10 C11 1.389(8) . ?
C10 C14 1.541(8) . ?
C11 C12 1.396(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.396(8) . ?
C12 C18 1.516(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.522(8) . ?
C14 C17 1.531(9) . ?
C14 C16 1.548(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.500(15) . ?
C18 C19' 1.508(15) . ?
C18 C20' 1.516(19) . ?
C18 C21' 1.535(14) . ?
C18 C20 1.542(15) . ?
C18 C21 1.547(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C19' H19E 0.9700 . ?
C19' H19F 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C20' H20E 0.9700 . ?
C20' H20F 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C21' H21E 0.9700 . ?
C21' H21F 0.9700 . ?
C22 C23 1.513(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C28 1.392(7) . ?
C23 C24 1.404(8) . ?
C24 C25 1.430(8) . ?
C25 C26 1.383(8) . ?
C25 C29 1.536(8) . ?
C26 C27 1.368(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.393(8) . ?
C27 C33 1.541(8) . ?
C28 H28 0.9400 . ?
C29 C30 1.531(8) . ?
C29 C32 1.540(8) . ?
C29 C31 1.544(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C36 1.525(10) . ?
C33 C35 1.530(10) . ?
C33 C34 1.539(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.501(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.388(7) . ?
C38 C43 1.395(8) . ?
C39 C40 1.432(8) . ?
C40 C41 1.389(8) . ?
C40 C44 1.538(8) . ?
C41 C42 1.389(8) . ?
C41 H41 0.9400 . ?
C42 C43 1.386(8) . ?
C42 C48 1.529(9) . ?
C43 H43 0.9400 . ?
C44 C45 1.521(9) . ?
C44 C46 1.523(9) . ?
C44 C47 1.545(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C51 1.493(15) . ?
C48 C50' 1.521(19) . ?
C48 C51' 1.534(15) . ?
C48 C49' 1.55(2) . ?
C48 C49 1.547(16) . ?
C48 C50 1.551(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C49' H49E 0.9700 . ?
C49' H49F 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C50' H50E 0.9700 . ?
C50' H50F 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C51' H51E 0.9700 . ?
C51' H51F 0.9700 . ?
C52 C53 1.453(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 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
O2 Nd1 O1 149.76(13) . . ?
O2 Nd1 O3 101.29(14) . . ?
O1 Nd1 O3 106.52(14) . . ?
O2 Nd1 O5 80.42(13) . . ?
O1 Nd1 O5 88.50(13) . . ?
O3 Nd1 O5 134.11(13) . . ?
O2 Nd1 N2 83.11(14) . . ?
O1 Nd1 N2 92.60(14) . . ?
O3 Nd1 N2 75.23(13) . . ?
O5 Nd1 N2 148.70(13) . . ?
O2 Nd1 O4 120.19(14) . . ?
O1 Nd1 O4 77.28(14) . . ?
O3 Nd1 O4 79.08(13) . . ?
O5 Nd1 O4 61.97(13) . . ?
N2 Nd1 O4 148.38(13) . . ?
O2 Nd1 N1 74.47(13) . . ?
O1 Nd1 N1 76.67(13) . . ?
O3 Nd1 N1 139.77(14) . . ?
O5 Nd1 N1 85.41(13) . . ?
N2 Nd1 N1 64.54(13) . . ?
O4 Nd1 N1 138.35(13) . . ?
C9 O1 Nd1 134.7(3) . . ?
C24 O2 Nd1 145.2(3) . . ?
C39 O3 Nd1 136.8(3) . . ?
C52 O4 C54 113.9(5) . . ?
C52 O4 Nd1 120.1(3) . . ?
C54 O4 Nd1 124.5(4) . . ?
C55 O5 C53 112.8(5) . . ?
C55 O5 Nd1 124.4(4) . . ?
C53 O5 Nd1 109.7(3) . . ?
C1 N1 C22 112.9(4) . . ?
C1 N1 C7 108.2(4) . . ?
C22 N1 C7 107.0(4) . . ?
C1 N1 Nd1 116.3(3) . . ?
C22 N1 Nd1 107.4(3) . . ?
C7 N1 Nd1 104.3(3) . . ?
C2 N2 C37 116.8(4) . . ?
C2 N2 Nd1 118.6(3) . . ?
C37 N2 Nd1 106.6(3) . . ?
C2 N2 H2 104.4 . . ?
C37 N2 H2 104.4 . . ?
Nd1 N2 H2 104.4 . . ?
C6 C1 C2 119.1(5) . . ?
C6 C1 N1 121.0(5) . . ?
C2 C1 N1 119.7(5) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 N2 121.7(5) . . ?
C1 C2 N2 118.7(5) . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 N1 113.5(4) . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C13 120.9(5) . . ?
C9 C8 C7 118.2(5) . . ?
C13 C8 C7 120.9(5) . . ?
O1 C9 C8 119.1(5) . . ?
O1 C9 C10 122.3(5) . . ?
C8 C9 C10 118.6(5) . . ?
C11 C10 C9 118.0(5) . . ?
C11 C10 C14 121.5(5) . . ?
C9 C10 C14 120.5(5) . . ?
C10 C11 C12 124.2(5) . . ?
C10 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 116.3(5) . . ?
C11 C12 C18 121.6(6) . . ?
C13 C12 C18 122.1(6) . . ?
C12 C13 C8 121.6(6) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C17 107.6(6) . . ?
C15 C14 C10 112.5(6) . . ?
C17 C14 C10 111.2(5) . . ?
C15 C14 C16 107.0(6) . . ?
C17 C14 C16 109.8(6) . . ?
C10 C14 C16 108.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C19' 47.0(10) . . ?
C19 C18 C12 111.0(9) . . ?
C19' C18 C12 111.9(9) . . ?
C19 C18 C20' 56.2(10) . . ?
C19' C18 C20' 100.5(12) . . ?
C12 C18 C20' 110.8(8) . . ?
C19 C18 C21' 136.2(10) . . ?
C19' C18 C21' 107.6(12) . . ?
C12 C18 C21' 112.0(8) . . ?
C20' C18 C21' 113.5(12) . . ?
C19 C18 C20 111.8(12) . . ?
C19' C18 C20 136.1(10) . . ?
C12 C18 C20 111.9(8) . . ?
C20' C18 C20 60.2(11) . . ?
C21' C18 C20 57.7(10) . . ?
C19 C18 C21 109.1(12) . . ?
C19' C18 C21 64.8(11) . . ?
C12 C18 C21 109.5(8) . . ?
C20' C18 C21 139.7(10) . . ?
C21' C18 C21 47.6(10) . . ?
C20 C18 C21 103.2(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N1 C22 C23 117.3(4) . . ?
N1 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
N1 C22 H22B 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C28 C23 C24 120.8(5) . . ?
C28 C23 C22 118.7(5) . . ?
C24 C23 C22 120.2(5) . . ?
O2 C24 C23 118.7(5) . . ?
O2 C24 C25 122.8(5) . . ?
C23 C24 C25 118.5(5) . . ?
C26 C25 C24 117.1(5) . . ?
C26 C25 C29 122.3(5) . . ?
C24 C25 C29 120.6(5) . . ?
C27 C26 C25 125.5(6) . . ?
C27 C26 H26 117.3 . . ?
C25 C26 H26 117.3 . . ?
C26 C27 C28 116.8(5) . . ?
C26 C27 C33 120.6(5) . . ?
C28 C27 C33 122.5(6) . . ?
C23 C28 C27 121.2(6) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C25 112.3(5) . . ?
C30 C29 C32 107.2(5) . . ?
C25 C29 C32 110.8(5) . . ?
C30 C29 C31 106.9(6) . . ?
C25 C29 C31 109.4(5) . . ?
C32 C29 C31 110.1(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 109.3(7) . . ?
C36 C33 C34 107.3(7) . . ?
C35 C33 C34 109.7(7) . . ?
C36 C33 C27 112.4(5) . . ?
C35 C33 C27 109.0(5) . . ?
C34 C33 C27 109.0(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 111.0(5) . . ?
N2 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N2 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C43 121.7(5) . . ?
C39 C38 C37 119.1(5) . . ?
C43 C38 C37 119.2(5) . . ?
O3 C39 C38 119.3(5) . . ?
O3 C39 C40 122.3(5) . . ?
C38 C39 C40 118.4(5) . . ?
C41 C40 C39 117.3(5) . . ?
C41 C40 C44 121.3(5) . . ?
C39 C40 C44 121.3(5) . . ?
C42 C41 C40 124.7(6) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C43 C42 C41 116.7(6) . . ?
C43 C42 C48 122.7(6) . . ?
C41 C42 C48 120.7(6) . . ?
C42 C43 C38 121.1(6) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
C45 C44 C46 106.9(5) . . ?
C45 C44 C40 113.4(6) . . ?
C46 C44 C40 111.9(5) . . ?
C45 C44 C47 106.3(6) . . ?
C46 C44 C47 109.8(6) . . ?
C40 C44 C47 108.4(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C48 C50' 73.9(11) . . ?
C51 C48 C42 112.3(9) . . ?
C50' C48 C42 113.6(9) . . ?
C51 C48 C51' 32.8(9) . . ?
C50' C48 C51' 105.5(11) . . ?
C42 C48 C51' 106.8(8) . . ?
C51 C48 C49' 125.3(13) . . ?
C50' C48 C49' 114.7(11) . . ?
C42 C48 C49' 111.8(10) . . ?
C51' C48 C49' 103.4(12) . . ?
C51 C48 C49 107.0(12) . . ?
C50' C48 C49 129.2(12) . . ?
C42 C48 C49 112.3(10) . . ?
C51' C48 C49 80.3(11) . . ?
C49' C48 C49 24.2(11) . . ?
C51 C48 C50 112.5(11) . . ?
C50' C48 C50 40.7(9) . . ?
C42 C48 C50 108.6(8) . . ?
C51' C48 C50 139.2(11) . . ?
C49' C48 C50 81.7(11) . . ?
C49 C48 C50 103.9(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C48 C49' H49D 109.5 . . ?
C48 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C48 C50' H50D 109.5 . . ?
C48 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C48 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51' H51D 109.5 . . ?
C48 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C48 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
O4 C52 C53 109.2(6) . . ?
O4 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
O4 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O5 C53 C52 111.5(6) . . ?
O5 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
O5 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
O4 C54 H54A 109.5 . . ?
O4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Nd1 O1 C9 50.0(6) . . . . ?
O3 Nd1 O1 C9 -106.1(5) . . . . ?
O5 Nd1 O1 C9 117.9(5) . . . . ?
N2 Nd1 O1 C9 -30.8(5) . . . . ?
O4 Nd1 O1 C9 179.5(5) . . . . ?
N1 Nd1 O1 C9 32.3(5) . . . . ?
O1 Nd1 O2 C24 -28.4(8) . . . . ?
O3 Nd1 O2 C24 128.3(6) . . . . ?
O5 Nd1 O2 C24 -98.4(6) . . . . ?
N2 Nd1 O2 C24 54.9(6) . . . . ?
O4 Nd1 O2 C24 -147.9(6) . . . . ?
N1 Nd1 O2 C24 -10.5(6) . . . . ?
O2 Nd1 O3 C39 -58.1(5) . . . . ?
O1 Nd1 O3 C39 109.9(5) . . . . ?
O5 Nd1 O3 C39 -145.6(4) . . . . ?
N2 Nd1 O3 C39 21.6(5) . . . . ?
O4 Nd1 O3 C39 -177.0(5) . . . . ?
N1 Nd1 O3 C39 21.2(6) . . . . ?
O2 Nd1 O4 C52 70.8(5) . . . . ?
O1 Nd1 O4 C52 -82.5(5) . . . . ?
O3 Nd1 O4 C52 167.6(5) . . . . ?
O5 Nd1 O4 C52 12.7(5) . . . . ?
N2 Nd1 O4 C52 -156.4(5) . . . . ?
N1 Nd1 O4 C52 -30.0(5) . . . . ?
O2 Nd1 O4 C54 -124.3(5) . . . . ?
O1 Nd1 O4 C54 82.4(5) . . . . ?
O3 Nd1 O4 C54 -27.5(5) . . . . ?
O5 Nd1 O4 C54 177.6(5) . . . . ?
N2 Nd1 O4 C54 8.5(6) . . . . ?
N1 Nd1 O4 C54 134.9(5) . . . . ?
O2 Nd1 O5 C55 -29.6(5) . . . . ?
O1 Nd1 O5 C55 178.7(5) . . . . ?
O3 Nd1 O5 C55 66.9(5) . . . . ?
N2 Nd1 O5 C55 -88.8(5) . . . . ?
O4 Nd1 O5 C55 102.3(5) . . . . ?
N1 Nd1 O5 C55 -104.6(5) . . . . ?
O2 Nd1 O5 C53 -167.8(4) . . . . ?
O1 Nd1 O5 C53 40.5(4) . . . . ?
O3 Nd1 O5 C53 -71.3(4) . . . . ?
N2 Nd1 O5 C53 133.0(4) . . . . ?
O4 Nd1 O5 C53 -35.9(4) . . . . ?
N1 Nd1 O5 C53 117.2(4) . . . . ?
O2 Nd1 N1 C1 94.8(3) . . . . ?
O1 Nd1 N1 C1 -94.4(3) . . . . ?
O3 Nd1 N1 C1 5.6(4) . . . . ?
O5 Nd1 N1 C1 176.1(3) . . . . ?
N2 Nd1 N1 C1 5.1(3) . . . . ?
O4 Nd1 N1 C1 -147.0(3) . . . . ?
O2 Nd1 N1 C22 -32.8(3) . . . . ?
O1 Nd1 N1 C22 138.1(3) . . . . ?
O3 Nd1 N1 C22 -122.0(3) . . . . ?
O5 Nd1 N1 C22 48.5(3) . . . . ?
N2 Nd1 N1 C22 -122.5(3) . . . . ?
O4 Nd1 N1 C22 85.4(3) . . . . ?
O2 Nd1 N1 C7 -146.1(3) . . . . ?
O1 Nd1 N1 C7 24.7(3) . . . . ?
O3 Nd1 N1 C7 124.7(3) . . . . ?
O5 Nd1 N1 C7 -64.8(3) . . . . ?
N2 Nd1 N1 C7 124.2(3) . . . . ?
O4 Nd1 N1 C7 -27.9(4) . . . . ?
O2 Nd1 N2 C2 -87.6(3) . . . . ?
O1 Nd1 N2 C2 62.4(4) . . . . ?
O3 Nd1 N2 C2 168.8(4) . . . . ?
O5 Nd1 N2 C2 -29.0(5) . . . . ?
O4 Nd1 N2 C2 132.1(3) . . . . ?
N1 Nd1 N2 C2 -11.5(3) . . . . ?
O2 Nd1 N2 C37 138.1(3) . . . . ?
O1 Nd1 N2 C37 -72.0(3) . . . . ?
O3 Nd1 N2 C37 34.4(3) . . . . ?
O5 Nd1 N2 C37 -163.4(3) . . . . ?
O4 Nd1 N2 C37 -2.3(5) . . . . ?
N1 Nd1 N2 C37 -145.9(4) . . . . ?
C22 N1 C1 C6 -58.9(6) . . . . ?
C7 N1 C1 C6 59.4(6) . . . . ?
Nd1 N1 C1 C6 176.3(4) . . . . ?
C22 N1 C1 C2 126.6(5) . . . . ?
C7 N1 C1 C2 -115.1(5) . . . . ?
Nd1 N1 C1 C2 1.8(6) . . . . ?
C6 C1 C2 C3 -4.3(8) . . . . ?
N1 C1 C2 C3 170.4(5) . . . . ?
C6 C1 C2 N2 172.5(5) . . . . ?
N1 C1 C2 N2 -12.9(7) . . . . ?
C37 N2 C2 C3 -35.6(7) . . . . ?
Nd1 N2 C2 C3 -165.4(4) . . . . ?
C37 N2 C2 C1 147.8(5) . . . . ?
Nd1 N2 C2 C1 18.0(6) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
N2 C2 C3 C4 -176.2(5) . . . . ?
C2 C3 C4 C5 3.3(9) . . . . ?
C3 C4 C5 C6 -3.2(9) . . . . ?
C2 C1 C6 C5 4.5(8) . . . . ?
N1 C1 C6 C5 -170.1(5) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C1 N1 C7 C8 51.4(5) . . . . ?
C22 N1 C7 C8 173.3(4) . . . . ?
Nd1 N1 C7 C8 -73.1(4) . . . . ?
N1 C7 C8 C9 73.8(6) . . . . ?
N1 C7 C8 C13 -107.8(6) . . . . ?
Nd1 O1 C9 C8 -48.7(7) . . . . ?
Nd1 O1 C9 C10 132.2(5) . . . . ?
C13 C8 C9 O1 175.4(5) . . . . ?
C7 C8 C9 O1 -6.1(8) . . . . ?
C13 C8 C9 C10 -5.4(8) . . . . ?
C7 C8 C9 C10 173.1(5) . . . . ?
O1 C9 C10 C11 -173.4(5) . . . . ?
C8 C9 C10 C11 7.5(8) . . . . ?
O1 C9 C10 C14 8.8(8) . . . . ?
C8 C9 C10 C14 -170.3(5) . . . . ?
C9 C10 C11 C12 -3.7(9) . . . . ?
C14 C10 C11 C12 174.0(6) . . . . ?
C10 C11 C12 C13 -2.3(9) . . . . ?
C10 C11 C12 C18 178.2(6) . . . . ?
C11 C12 C13 C8 4.6(9) . . . . ?
C18 C12 C13 C8 -175.9(6) . . . . ?
C9 C8 C13 C12 -0.8(9) . . . . ?
C7 C8 C13 C12 -179.2(5) . . . . ?
C11 C10 C14 C15 -1.8(9) . . . . ?
C9 C10 C14 C15 175.9(6) . . . . ?
C11 C10 C14 C17 119.0(7) . . . . ?
C9 C10 C14 C17 -63.3(7) . . . . ?
C11 C10 C14 C16 -120.0(6) . . . . ?
C9 C10 C14 C16 57.7(7) . . . . ?
C11 C12 C18 C19 -64.1(12) . . . . ?
C13 C12 C18 C19 116.4(12) . . . . ?
C11 C12 C18 C19' -13.4(12) . . . . ?
C13 C12 C18 C19' 167.1(10) . . . . ?
C11 C12 C18 C20' -124.7(11) . . . . ?
C13 C12 C18 C20' 55.8(13) . . . . ?
C11 C12 C18 C21' 107.5(12) . . . . ?
C13 C12 C18 C21' -72.0(12) . . . . ?
C11 C12 C18 C20 170.2(10) . . . . ?
C13 C12 C18 C20 -9.3(12) . . . . ?
C11 C12 C18 C21 56.4(13) . . . . ?
C13 C12 C18 C21 -123.1(11) . . . . ?
C1 N1 C22 C23 -58.9(6) . . . . ?
C7 N1 C22 C23 -177.9(4) . . . . ?
Nd1 N1 C22 C23 70.6(5) . . . . ?
N1 C22 C23 C28 123.3(6) . . . . ?
N1 C22 C23 C24 -62.5(7) . . . . ?
Nd1 O2 C24 C23 25.2(9) . . . . ?
Nd1 O2 C24 C25 -154.8(5) . . . . ?
C28 C23 C24 O2 -177.2(5) . . . . ?
C22 C23 C24 O2 8.7(8) . . . . ?
C28 C23 C24 C25 2.8(8) . . . . ?
C22 C23 C24 C25 -171.2(5) . . . . ?
O2 C24 C25 C26 178.0(5) . . . . ?
C23 C24 C25 C26 -2.0(8) . . . . ?
O2 C24 C25 C29 -1.9(9) . . . . ?
C23 C24 C25 C29 178.1(5) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C29 C25 C26 C27 -179.7(6) . . . . ?
C25 C26 C27 C28 0.6(10) . . . . ?
C25 C26 C27 C33 177.2(6) . . . . ?
C24 C23 C28 C27 -1.9(9) . . . . ?
C22 C23 C28 C27 172.2(5) . . . . ?
C26 C27 C28 C23 0.2(9) . . . . ?
C33 C27 C28 C23 -176.4(6) . . . . ?
C26 C25 C29 C30 4.8(9) . . . . ?
C24 C25 C29 C30 -175.2(6) . . . . ?
C26 C25 C29 C32 124.7(6) . . . . ?
C24 C25 C29 C32 -55.4(7) . . . . ?
C26 C25 C29 C31 -113.8(6) . . . . ?
C24 C25 C29 C31 66.2(7) . . . . ?
C26 C27 C33 C36 179.5(7) . . . . ?
C28 C27 C33 C36 -4.1(10) . . . . ?
C26 C27 C33 C35 -59.1(9) . . . . ?
C28 C27 C33 C35 117.3(8) . . . . ?
C26 C27 C33 C34 60.6(8) . . . . ?
C28 C27 C33 C34 -122.9(7) . . . . ?
C2 N2 C37 C38 146.8(5) . . . . ?
Nd1 N2 C37 C38 -77.9(5) . . . . ?
N2 C37 C38 C39 67.3(7) . . . . ?
N2 C37 C38 C43 -112.1(6) . . . . ?
Nd1 O3 C39 C38 -42.7(7) . . . . ?
Nd1 O3 C39 C40 136.8(4) . . . . ?
C43 C38 C39 O3 177.4(5) . . . . ?
C37 C38 C39 O3 -2.0(7) . . . . ?
C43 C38 C39 C40 -2.1(8) . . . . ?
C37 C38 C39 C40 178.5(5) . . . . ?
O3 C39 C40 C41 -177.4(5) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
O3 C39 C40 C44 4.7(8) . . . . ?
C38 C39 C40 C44 -175.9(5) . . . . ?
C39 C40 C41 C42 -1.1(9) . . . . ?
C44 C40 C41 C42 176.9(5) . . . . ?
C40 C41 C42 C43 0.0(9) . . . . ?
C40 C41 C42 C48 179.9(6) . . . . ?
C41 C42 C43 C38 0.1(9) . . . . ?
C48 C42 C43 C38 -179.7(6) . . . . ?
C39 C38 C43 C42 1.0(9) . . . . ?
C37 C38 C43 C42 -179.7(5) . . . . ?
C41 C40 C44 C45 4.3(8) . . . . ?
C39 C40 C44 C45 -177.8(6) . . . . ?
C41 C40 C44 C46 125.4(6) . . . . ?
C39 C40 C44 C46 -56.7(7) . . . . ?
C41 C40 C44 C47 -113.4(6) . . . . ?
C39 C40 C44 C47 64.5(7) . . . . ?
C43 C42 C48 C51 120.6(10) . . . . ?
C41 C42 C48 C51 -59.3(11) . . . . ?
C43 C42 C48 C50' -157.9(10) . . . . ?
C41 C42 C48 C50' 22.3(12) . . . . ?
C43 C42 C48 C51' 86.2(11) . . . . ?
C41 C42 C48 C51' -93.7(10) . . . . ?
C43 C42 C48 C49' -26.2(11) . . . . ?
C41 C42 C48 C49' 154.0(9) . . . . ?
C43 C42 C48 C49 0.0(11) . . . . ?
C41 C42 C48 C49 -179.9(9) . . . . ?
C43 C42 C48 C50 -114.4(10) . . . . ?
C41 C42 C48 C50 65.7(11) . . . . ?
C54 O4 C52 C53 -153.9(6) . . . . ?
Nd1 O4 C52 C53 12.6(8) . . . . ?
C55 O5 C53 C52 -82.7(7) . . . . ?
Nd1 O5 C53 C52 60.7(6) . . . . ?
O4 C52 C53 O5 -47.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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 1435036'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H79 N2 O4 Y'
_chemical_formula_sum            'C55 H79 N2 O4 Y'
_chemical_formula_weight         921.11

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   15.2272(13)
_cell_length_b                   14.1936(11)
_cell_length_c                   24.434(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.252(2)
_cell_angle_gamma                90.00
_cell_volume                     5212.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    19107
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25557
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9682
_reflns_number_gt                6535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0600P)²+9.3676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9682
_refine_ls_number_parameters     548
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.63880(3) 0.11289(4) 0.83684(2) 0.03291(17) Uani 1 1 d . . .
O1 O 0.5383(2) 0.1959(3) 0.78636(15) 0.0422(9) Uani 1 1 d . A .
O2 O 0.7074(2) -0.0161(3) 0.86125(15) 0.0389(9) Uani 1 1 d . A .
O3 O 0.7176(2) 0.2195(3) 0.88071(14) 0.0422(9) Uani 1 1 d . A .
O4 O 0.7078(3) 0.1095(3) 0.75755(16) 0.0525(11) Uani 1 1 d . A .
N1 N 0.5090(3) 0.0023(3) 0.83441(16) 0.0306(9) Uani 1 1 d . A .
N2 N 0.5811(9) 0.1155(10) 0.9309(4) 0.0346(16) Uani 0.50 1 d PD A 1
H2 H 0.6188 0.0793 0.9556 0.042 Uiso 0.50 1 calc PR A 1
N2' N 0.5711(9) 0.1240(10) 0.9157(4) 0.0346(16) Uani 0.50 1 d PD A 2
H2' H 0.5388 0.1763 0.9024 0.042 Uiso 0.50 1 calc PR A 2
C1 C 0.4631(3) 0.0073(4) 0.8825(2) 0.0326(12) Uani 1 1 d . . .
C2 C 0.4919(3) 0.0726(3) 0.9240(2) 0.0312(11) Uani 1 1 d D A .
C3 C 0.4400(4) 0.0875(4) 0.9649(2) 0.0497(16) Uani 1 1 d . . .
H3 H 0.4580 0.1324 0.9927 0.060 Uiso 1 1 calc R A .
C4 C 0.3626(4) 0.0378(4) 0.9656(3) 0.0487(15) Uani 1 1 d . A .
H4 H 0.3277 0.0501 0.9932 0.058 Uiso 1 1 calc R . .
C5 C 0.3359(4) -0.0299(4) 0.9260(2) 0.0471(15) Uani 1 1 d . . .
H5 H 0.2839 -0.0653 0.9268 0.056 Uiso 1 1 calc R A .
C6 C 0.3872(4) -0.0450(4) 0.8848(2) 0.0468(15) Uani 1 1 d . A .
H6 H 0.3701 -0.0917 0.8579 0.056 Uiso 1 1 calc R . .
C7 C 0.4443(3) 0.0292(4) 0.7831(2) 0.0359(12) Uani 1 1 d . . .
H7A H 0.4762 0.0327 0.7514 0.043 Uiso 1 1 calc R A .
H7B H 0.3988 -0.0199 0.7753 0.043 Uiso 1 1 calc R . .
C8 C 0.3998(3) 0.1222(4) 0.7896(2) 0.0367(12) Uani 1 1 d . A .
C9 C 0.4516(4) 0.2047(4) 0.7906(2) 0.0388(13) Uani 1 1 d . . .
C10 C 0.4130(4) 0.2933(4) 0.7976(2) 0.0420(13) Uani 1 1 d . A .
C11 C 0.3239(4) 0.2928(5) 0.8054(2) 0.0497(16) Uani 1 1 d . . .
H11 H 0.2973 0.3513 0.8105 0.060 Uiso 1 1 calc R A .
C12 C 0.2712(4) 0.2124(5) 0.8061(2) 0.0502(15) Uani 1 1 d . A .
C13 C 0.3119(4) 0.1271(4) 0.7972(2) 0.0441(14) Uani 1 1 d . . .
H13 H 0.2785 0.0712 0.7964 0.053 Uiso 1 1 calc R A .
C14 C 0.4640(4) 0.3853(4) 0.7961(3) 0.0515(15) Uani 1 1 d . . .
C15 C 0.4079(5) 0.4718(5) 0.8046(4) 0.075(2) Uani 1 1 d . A .
H15A H 0.3561 0.4740 0.7757 0.113 Uiso 1 1 calc R . .
H15B H 0.4432 0.5283 0.8029 0.113 Uiso 1 1 calc R . .
H15C H 0.3889 0.4680 0.8405 0.113 Uiso 1 1 calc R . .
C16 C 0.4955(5) 0.3940(5) 0.7396(3) 0.072(2) Uani 1 1 d . A .
H16A H 0.5356 0.3425 0.7351 0.109 Uiso 1 1 calc R . .
H16B H 0.5263 0.4535 0.7378 0.109 Uiso 1 1 calc R . .
H16C H 0.4445 0.3916 0.7102 0.109 Uiso 1 1 calc R . .
C17 C 0.5455(5) 0.3884(5) 0.8421(3) 0.070(2) Uani 1 1 d . A .
H17A H 0.5261 0.3843 0.8779 0.105 Uiso 1 1 calc R . .
H17B H 0.5773 0.4470 0.8397 0.105 Uiso 1 1 calc R . .
H17C H 0.5844 0.3358 0.8377 0.105 Uiso 1 1 calc R . .
C18 C 0.1748(4) 0.2175(5) 0.8162(3) 0.064(2) Uani 1 1 d D . .
C19 C 0.1738(9) 0.2677(13) 0.8720(6) 0.083(2) Uani 0.50 1 d PD A 1
H19A H 0.1136 0.2685 0.8803 0.125 Uiso 0.50 1 calc PR A 1
H19B H 0.1948 0.3319 0.8698 0.125 Uiso 0.50 1 calc PR A 1
H19C H 0.2124 0.2344 0.9011 0.125 Uiso 0.50 1 calc PR A 1
C19' C 0.1519(9) 0.3199(10) 0.8313(7) 0.083(2) Uani 0.50 1 d PD A 2
H19D H 0.0900 0.3231 0.8363 0.125 Uiso 0.50 1 calc PR A 2
H19E H 0.1616 0.3621 0.8016 0.125 Uiso 0.50 1 calc PR A 2
H19F H 0.1897 0.3385 0.8653 0.125 Uiso 0.50 1 calc PR A 2
C20 C 0.1369(13) 0.1215(13) 0.8291(8) 0.083(2) Uani 0.50 1 d PD A 1
H20A H 0.1766 0.0919 0.8592 0.125 Uiso 0.50 1 calc PR A 1
H20B H 0.1314 0.0818 0.7964 0.125 Uiso 0.50 1 calc PR A 1
H20C H 0.0789 0.1301 0.8398 0.125 Uiso 0.50 1 calc PR A 1
C20' C 0.1505(13) 0.1347(14) 0.8495(8) 0.083(2) Uani 0.50 1 d PD A 2
H20D H 0.0866 0.1335 0.8487 0.125 Uiso 0.50 1 calc PR A 2
H20E H 0.1802 0.1406 0.8876 0.125 Uiso 0.50 1 calc PR A 2
H20F H 0.1691 0.0767 0.8337 0.125 Uiso 0.50 1 calc PR A 2
C21 C 0.1081(10) 0.2499(15) 0.7686(7) 0.083(2) Uani 0.50 1 d PD A 1
H21A H 0.1199 0.2200 0.7348 0.125 Uiso 0.50 1 calc PR A 1
H21B H 0.1120 0.3177 0.7650 0.125 Uiso 0.50 1 calc PR A 1
H21C H 0.0489 0.2329 0.7750 0.125 Uiso 0.50 1 calc PR A 1
C21' C 0.1268(10) 0.2170(15) 0.7554(6) 0.083(2) Uani 0.50 1 d PD A 2
H21D H 0.1397 0.1586 0.7377 0.125 Uiso 0.50 1 calc PR A 2
H21E H 0.1474 0.2698 0.7356 0.125 Uiso 0.50 1 calc PR A 2
H21F H 0.0631 0.2224 0.7547 0.125 Uiso 0.50 1 calc PR A 2
C22 C 0.5416(4) -0.0962(4) 0.8258(2) 0.0394(13) Uani 1 1 d . . .
H22A H 0.4899 -0.1380 0.8180 0.047 Uiso 1 1 calc R A .
H22B H 0.5708 -0.0960 0.7929 0.047 Uiso 1 1 calc R . .
C23 C 0.6051(3) -0.1367(4) 0.8733(2) 0.0337(12) Uani 1 1 d . A .
C24 C 0.6905(4) -0.0967(4) 0.8867(2) 0.0349(12) Uani 1 1 d . . .
C25 C 0.7552(4) -0.1415(4) 0.9271(2) 0.0376(13) Uani 1 1 d . A .
C26 C 0.7285(4) -0.2242(4) 0.9508(2) 0.0449(14) Uani 1 1 d . . .
H26 H 0.7705 -0.2544 0.9775 0.054 Uiso 1 1 calc R A .
C27 C 0.6447(4) -0.2652(4) 0.9381(2) 0.0420(14) Uani 1 1 d . A .
C28 C 0.5837(4) -0.2196(4) 0.8989(2) 0.0403(13) Uani 1 1 d . . .
H28 H 0.5263 -0.2451 0.8892 0.048 Uiso 1 1 calc R A .
C29 C 0.8503(4) -0.1033(4) 0.9408(2) 0.0450(14) Uani 1 1 d . . .
C30 C 0.9097(4) -0.1657(5) 0.9826(3) 0.070(2) Uani 1 1 d . A .
H30A H 0.8896 -0.1623 1.0183 0.105 Uiso 1 1 calc R . .
H30B H 0.9707 -0.1439 0.9864 0.105 Uiso 1 1 calc R . .
H30C H 0.9062 -0.2304 0.9696 0.105 Uiso 1 1 calc R . .
C31 C 0.8495(4) -0.0033(5) 0.9656(3) 0.066(2) Uani 1 1 d . A .
H31A H 0.8125 0.0376 0.9397 0.100 Uiso 1 1 calc R . .
H31B H 0.9097 0.0213 0.9727 0.100 Uiso 1 1 calc R . .
H31C H 0.8257 -0.0060 1.0001 0.100 Uiso 1 1 calc R . .
C32 C 0.8929(4) -0.1011(5) 0.8876(3) 0.0645(19) Uani 1 1 d . A .
H32A H 0.8950 -0.1645 0.8731 0.097 Uiso 1 1 calc R . .
H32B H 0.9528 -0.0760 0.8962 0.097 Uiso 1 1 calc R . .
H32C H 0.8576 -0.0613 0.8602 0.097 Uiso 1 1 calc R . .
C33 C 0.6254(5) -0.3588(4) 0.9655(3) 0.0558(17) Uani 1 1 d . . .
C34 C 0.6351(6) -0.3466(5) 1.0282(3) 0.0858(15) Uani 1 1 d . A .
H34A H 0.6213 -0.4057 1.0450 0.129 Uiso 1 1 calc R . .
H34B H 0.5944 -0.2982 1.0367 0.129 Uiso 1 1 calc R . .
H34C H 0.6957 -0.3283 1.0429 0.129 Uiso 1 1 calc R . .
C35 C 0.6903(6) -0.4346(5) 0.9540(4) 0.0858(15) Uani 1 1 d . A .
H35A H 0.6820 -0.4475 0.9145 0.129 Uiso 1 1 calc R . .
H35B H 0.6796 -0.4916 0.9738 0.129 Uiso 1 1 calc R . .
H35C H 0.7507 -0.4131 0.9663 0.129 Uiso 1 1 calc R . .
C36 C 0.5304(6) -0.3930(5) 0.9444(4) 0.0858(15) Uani 1 1 d . A .
H36A H 0.5196 -0.3925 0.9042 0.129 Uiso 1 1 calc R . .
H36B H 0.4881 -0.3517 0.9582 0.129 Uiso 1 1 calc R . .
H36C H 0.5232 -0.4567 0.9575 0.129 Uiso 1 1 calc R . .
C37 C 0.5878(6) 0.2124(8) 0.9506(4) 0.0346(16) Uani 0.50 1 d PD A 1
H37A H 0.5524 0.2205 0.9804 0.042 Uiso 0.50 1 calc PR A 1
H37B H 0.5644 0.2553 0.9202 0.042 Uiso 0.50 1 calc PR A 1
C37' C 0.6080(7) 0.1707(8) 0.9673(4) 0.0346(16) Uani 0.50 1 d PD A 2
H37C H 0.6241 0.1210 0.9949 0.042 Uiso 0.50 1 calc PR A 2
H37D H 0.5592 0.2063 0.9792 0.042 Uiso 0.50 1 calc PR A 2
C38 C 0.6853(4) 0.2357(4) 0.9720(2) 0.0475(15) Uani 1 1 d D . .
C39 C 0.7405(4) 0.2529(4) 0.9324(2) 0.0367(12) Uani 1 1 d . A .
C40 C 0.8188(4) 0.3073(4) 0.9475(2) 0.0385(13) Uani 1 1 d . . .
C41 C 0.8395(4) 0.3329(4) 1.0032(2) 0.0476(15) Uani 1 1 d . A .
H41 H 0.8919 0.3678 1.0139 0.057 Uiso 1 1 calc R . .
C42 C 0.7890(4) 0.3112(4) 1.0440(2) 0.0401(13) Uani 1 1 d . . .
C43 C 0.7108(4) 0.2645(4) 1.0271(2) 0.0440(14) Uani 1 1 d . A .
H43 H 0.6733 0.2514 1.0531 0.053 Uiso 1 1 calc R . .
C44 C 0.8773(4) 0.3347(5) 0.9045(3) 0.0499(15) Uani 1 1 d . A .
C45 C 0.9569(5) 0.3959(6) 0.9299(3) 0.081(3) Uani 1 1 d . . .
H45A H 0.9354 0.4524 0.9458 0.122 Uiso 1 1 calc R A .
H45B H 0.9912 0.4134 0.9013 0.122 Uiso 1 1 calc R . .
H45C H 0.9943 0.3606 0.9587 0.122 Uiso 1 1 calc R . .
C46 C 0.8211(5) 0.3903(5) 0.8573(3) 0.068(2) Uani 1 1 d . . .
H46A H 0.7716 0.3518 0.8402 0.102 Uiso 1 1 calc R A .
H46B H 0.8577 0.4071 0.8297 0.102 Uiso 1 1 calc R . .
H46C H 0.7986 0.4472 0.8722 0.102 Uiso 1 1 calc R . .
C47 C 0.9138(4) 0.2445(5) 0.8814(3) 0.0578(17) Uani 1 1 d . . .
H47A H 0.9529 0.2125 0.9108 0.087 Uiso 1 1 calc R A .
H47B H 0.9467 0.2608 0.8519 0.087 Uiso 1 1 calc R . .
H47C H 0.8647 0.2032 0.8669 0.087 Uiso 1 1 calc R . .
C48 C 0.8192(4) 0.3390(4) 1.1051(2) 0.0508(16) Uani 1 1 d D A .
C49 C 0.7522(13) 0.3124(15) 1.1427(6) 0.090(3) Uani 0.50 1 d P A 1
H49A H 0.7784 0.3230 1.1811 0.136 Uiso 0.50 1 calc PR A 1
H49B H 0.7363 0.2465 1.1374 0.136 Uiso 0.50 1 calc PR A 1
H49C H 0.6992 0.3510 1.1336 0.136 Uiso 0.50 1 calc PR A 1
C49' C 0.7939(13) 0.2627(14) 1.1447(6) 0.090(3) Uani 0.50 1 d P A 2
H49D H 0.8186 0.2790 1.1826 0.136 Uiso 0.50 1 calc PR A 2
H49E H 0.8176 0.2023 1.1354 0.136 Uiso 0.50 1 calc PR A 2
H49F H 0.7297 0.2586 1.1410 0.136 Uiso 0.50 1 calc PR A 2
C50 C 0.8278(13) 0.4475(11) 1.1080(7) 0.090(3) Uani 0.50 1 d PD A 1
H50A H 0.7714 0.4760 1.0924 0.136 Uiso 0.50 1 calc PR A 1
H50B H 0.8733 0.4677 1.0870 0.136 Uiso 0.50 1 calc PR A 1
H50C H 0.8441 0.4669 1.1463 0.136 Uiso 0.50 1 calc PR A 1
C50' C 0.7810(12) 0.4307(12) 1.1179(7) 0.090(3) Uani 0.50 1 d PD A 2
H50D H 0.7173 0.4241 1.1167 0.136 Uiso 0.50 1 calc PR A 2
H50E H 0.7925 0.4771 1.0908 0.136 Uiso 0.50 1 calc PR A 2
H50F H 0.8082 0.4510 1.1547 0.136 Uiso 0.50 1 calc PR A 2
C51 C 0.9113(15) 0.2938(14) 1.1251(7) 0.090(3) Uani 0.50 1 d P A 1
H51A H 0.9512 0.3087 1.0992 0.136 Uiso 0.50 1 calc PR A 1
H51B H 0.9048 0.2259 1.1273 0.136 Uiso 0.50 1 calc PR A 1
H51C H 0.9356 0.3183 1.1615 0.136 Uiso 0.50 1 calc PR A 1
C51' C 0.9203(14) 0.3464(14) 1.1207(7) 0.090(3) Uani 0.50 1 d P A 2
H51D H 0.9404 0.4053 1.1067 0.136 Uiso 0.50 1 calc PR A 2
H51E H 0.9482 0.2941 1.1046 0.136 Uiso 0.50 1 calc PR A 2
H51F H 0.9366 0.3447 1.1608 0.136 Uiso 0.50 1 calc PR A 2
C52 C 0.6882(5) 0.1739(6) 0.7112(4) 0.0880(14) Uani 1 1 d . . .
H52A H 0.6581 0.1409 0.6782 0.106 Uiso 1 1 calc R A .
H52B H 0.6499 0.2253 0.7201 0.106 Uiso 1 1 calc R . .
C53 C 0.7719(5) 0.2092(6) 0.7021(4) 0.0880(14) Uani 1 1 d . A .
H53A H 0.7852 0.2686 0.7222 0.106 Uiso 1 1 calc R . .
H53B H 0.7709 0.2212 0.6625 0.106 Uiso 1 1 calc R . .
C54 C 0.8403(5) 0.1386(6) 0.7220(4) 0.0880(14) Uani 1 1 d . . .
H54A H 0.8916 0.1681 0.7450 0.106 Uiso 1 1 calc R A .
H54B H 0.8606 0.1064 0.6908 0.106 Uiso 1 1 calc R . .
C55 C 0.7951(5) 0.0709(6) 0.7555(4) 0.0880(14) Uani 1 1 d . A .
H55A H 0.7901 0.0087 0.7379 0.106 Uiso 1 1 calc R . .
H55B H 0.8289 0.0646 0.7929 0.106 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
Y1 O3 2.113(4) . ?
Y1 O2 2.145(4) . ?
Y1 O1 2.155(4) . ?
Y1 N2' 2.332(12) . ?
Y1 O4 2.348(4) . ?
Y1 N1 2.517(4) . ?
Y1 N2 2.589(11) . ?
O1 C9 1.347(6) . ?
O2 C24 1.346(6) . ?
O3 C39 1.342(6) . ?
O4 C55 1.447(8) . ?
O4 C52 1.448(8) . ?
N1 C1 1.461(6) . ?
N1 C22 1.510(6) . ?
N1 C7 1.513(6) . ?
N2 C37 1.455(14) . ?
N2 C2 1.474(13) . ?
N2 H2 0.9200 . ?
N2' C2 1.451(13) . ?
N2' C37' 1.456(13) . ?
N2' H2' 0.9200 . ?
C1 C6 1.383(7) . ?
C1 C2 1.393(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.503(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.384(7) . ?
C8 C9 1.410(8) . ?
C9 C10 1.410(8) . ?
C10 C11 1.400(8) . ?
C10 C14 1.523(8) . ?
C11 C12 1.396(9) . ?
C11 H11 0.9400 . ?
C12 C13 1.393(8) . ?
C12 C18 1.530(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.529(9) . ?
C14 C17 1.535(9) . ?
C14 C16 1.538(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C21 1.487(14) . ?
C18 C20' 1.510(15) . ?
C18 C20 1.533(16) . ?
C18 C19 1.541(14) . ?
C18 C21' 1.546(15) . ?
C18 C19' 1.553(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C19' H19E 0.9700 . ?
C19' H19F 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C20' H20E 0.9700 . ?
C20' H20F 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C21' H21E 0.9700 . ?
C21' H21F 0.9700 . ?
C22 C23 1.500(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C28 1.395(7) . ?
C23 C24 1.410(7) . ?
C24 C25 1.425(7) . ?
C25 C26 1.399(8) . ?
C25 C29 1.533(8) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.384(8) . ?
C27 C33 1.537(8) . ?
C28 H28 0.9400 . ?
C29 C30 1.532(8) . ?
C29 C32 1.542(8) . ?
C29 C31 1.545(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C35 1.518(9) . ?
C33 C34 1.526(10) . ?
C33 C36 1.535(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.529(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37' C38 1.485(10) . ?
C37' H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C38 C43 1.400(7) . ?
C38 C39 1.403(7) . ?
C39 C40 1.418(7) . ?
C40 C41 1.394(8) . ?
C40 C44 1.533(8) . ?
C41 C42 1.389(8) . ?
C41 H41 0.9400 . ?
C42 C43 1.366(8) . ?
C42 C48 1.541(8) . ?
C43 H43 0.9400 . ?
C44 C46 1.539(9) . ?
C44 C45 1.539(8) . ?
C44 C47 1.539(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C50' 1.480(15) . ?
C48 C49 1.527(19) . ?
C48 C51' 1.53(2) . ?
C48 C49' 1.54(2) . ?
C48 C50 1.547(15) . ?
C48 C51 1.55(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C49' H49E 0.9700 . ?
C49' H49F 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C50' H50E 0.9700 . ?
C50' H50F 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C51' H51E 0.9700 . ?
C51' H51F 0.9700 . ?
C52 C53 1.421(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.471(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.498(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O2 104.99(15) . . ?
O3 Y1 O1 101.07(15) . . ?
O2 Y1 O1 153.54(15) . . ?
O3 Y1 N2' 79.8(3) . . ?
O2 Y1 N2' 95.1(4) . . ?
O1 Y1 N2' 93.9(4) . . ?
O3 Y1 O4 98.07(15) . . ?
O2 Y1 O4 87.09(13) . . ?
O1 Y1 O4 84.82(13) . . ?
N2' Y1 O4 177.3(4) . . ?
O3 Y1 N1 146.96(13) . . ?
O2 Y1 N1 79.61(13) . . ?
O1 Y1 N1 81.07(14) . . ?
N2' Y1 N1 67.1(3) . . ?
O4 Y1 N1 114.92(15) . . ?
O3 Y1 N2 77.6(3) . . ?
O2 Y1 N2 89.2(3) . . ?
O1 Y1 N2 100.9(3) . . ?
N2' Y1 N2 7.1(6) . . ?
O4 Y1 N2 173.4(3) . . ?
N1 Y1 N2 69.7(3) . . ?
C9 O1 Y1 128.4(3) . . ?
C24 O2 Y1 137.1(3) . . ?
C39 O3 Y1 140.5(3) . . ?
C55 O4 C52 106.7(5) . . ?
C55 O4 Y1 124.9(4) . . ?
C52 O4 Y1 124.6(4) . . ?
C1 N1 C22 111.6(4) . . ?
C1 N1 C7 108.7(4) . . ?
C22 N1 C7 107.6(4) . . ?
C1 N1 Y1 115.2(3) . . ?
C22 N1 Y1 107.8(3) . . ?
C7 N1 Y1 105.4(3) . . ?
C37 N2 C2 116.2(11) . . ?
C37 N2 Y1 107.0(8) . . ?
C2 N2 Y1 109.4(5) . . ?
C37 N2 H2 108.0 . . ?
C2 N2 H2 108.0 . . ?
Y1 N2 H2 108.0 . . ?
C2 N2' C37' 108.7(9) . . ?
C2 N2' Y1 124.8(6) . . ?
C37' N2' Y1 125.9(9) . . ?
C2 N2' H2' 92.7 . . ?
C37' N2' H2' 92.7 . . ?
Y1 N2' H2' 92.7 . . ?
C6 C1 C2 119.6(5) . . ?
C6 C1 N1 121.2(5) . . ?
C2 C1 N1 118.9(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 N2' 127.5(6) . . ?
C1 C2 N2' 113.7(6) . . ?
C3 C2 N2 118.5(6) . . ?
C1 C2 N2 122.2(6) . . ?
N2' C2 N2 15.6(7) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 N1 112.3(4) . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C13 C8 C9 120.4(5) . . ?
C13 C8 C7 121.4(5) . . ?
C9 C8 C7 118.1(5) . . ?
O1 C9 C8 118.3(5) . . ?
O1 C9 C10 121.7(5) . . ?
C8 C9 C10 120.0(5) . . ?
C11 C10 C9 116.4(6) . . ?
C11 C10 C14 121.2(5) . . ?
C9 C10 C14 122.4(5) . . ?
C12 C11 C10 125.2(6) . . ?
C12 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
C13 C12 C11 116.1(5) . . ?
C13 C12 C18 121.9(6) . . ?
C11 C12 C18 122.0(6) . . ?
C8 C13 C12 121.9(6) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C10 C14 C15 112.7(5) . . ?
C10 C14 C17 111.2(5) . . ?
C15 C14 C17 106.3(6) . . ?
C10 C14 C16 109.0(5) . . ?
C15 C14 C16 108.6(6) . . ?
C17 C14 C16 108.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20' 117.8(12) . . ?
C21 C18 C12 116.2(8) . . ?
C20' C18 C12 112.0(10) . . ?
C21 C18 C20 101.7(11) . . ?
C20' C18 C20 20.5(12) . . ?
C12 C18 C20 113.2(10) . . ?
C21 C18 C19 116.5(10) . . ?
C20' C18 C19 81.0(11) . . ?
C12 C18 C19 108.1(7) . . ?
C20 C18 C19 99.8(11) . . ?
C21 C18 C21' 24.9(9) . . ?
C20' C18 C21' 113.3(12) . . ?
C12 C18 C21' 99.4(7) . . ?
C20 C18 C21' 93.3(11) . . ?
C19 C18 C21' 141.4(10) . . ?
C21 C18 C19' 75.3(10) . . ?
C20' C18 C19' 121.1(11) . . ?
C12 C18 C19' 110.0(7) . . ?
C20 C18 C19' 132.6(11) . . ?
C19 C18 C19' 47.4(8) . . ?
C21' C18 C19' 98.2(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23 C22 N1 115.6(4) . . ?
C23 C22 H22A 108.4 . . ?
N1 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
N1 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 C24 120.6(5) . . ?
C28 C23 C22 120.1(5) . . ?
C24 C23 C22 118.8(5) . . ?
O2 C24 C23 118.2(5) . . ?
O2 C24 C25 122.4(5) . . ?
C23 C24 C25 119.4(5) . . ?
C26 C25 C24 116.6(5) . . ?
C26 C25 C29 122.2(5) . . ?
C24 C25 C29 121.1(5) . . ?
C27 C26 C25 125.1(5) . . ?
C27 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 C33 123.5(6) . . ?
C26 C27 C33 119.8(5) . . ?
C27 C28 C23 121.7(5) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C30 C29 C25 112.2(5) . . ?
C30 C29 C32 107.0(5) . . ?
C25 C29 C32 109.5(5) . . ?
C30 C29 C31 108.0(5) . . ?
C25 C29 C31 110.1(5) . . ?
C32 C29 C31 110.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 107.8(6) . . ?
C35 C33 C36 108.7(6) . . ?
C34 C33 C36 107.9(6) . . ?
C35 C33 C27 110.9(5) . . ?
C34 C33 C27 110.2(5) . . ?
C36 C33 C27 111.3(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 109.2(9) . . ?
N2 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N2 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
N2' C37' C38 122.8(9) . . ?
N2' C37' H37C 106.6 . . ?
C38 C37' H37C 106.6 . . ?
N2' C37' H37D 106.6 . . ?
C38 C37' H37D 106.6 . . ?
H37C C37' H37D 106.6 . . ?
C43 C38 C39 120.5(5) . . ?
C43 C38 C37' 110.5(6) . . ?
C39 C38 C37' 127.6(6) . . ?
C43 C38 C37 119.8(6) . . ?
C39 C38 C37 117.2(6) . . ?
C37' C38 C37 29.0(5) . . ?
O3 C39 C38 119.6(5) . . ?
O3 C39 C40 121.2(5) . . ?
C38 C39 C40 119.2(5) . . ?
C41 C40 C39 116.4(5) . . ?
C41 C40 C44 122.5(5) . . ?
C39 C40 C44 121.1(5) . . ?
C42 C41 C40 125.4(5) . . ?
C42 C41 H41 117.3 . . ?
C40 C41 H41 117.3 . . ?
C43 C42 C41 116.5(5) . . ?
C43 C42 C48 121.8(5) . . ?
C41 C42 C48 121.7(5) . . ?
C42 C43 C38 121.7(5) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?
C40 C44 C46 109.3(5) . . ?
C40 C44 C45 111.9(5) . . ?
C46 C44 C45 108.7(6) . . ?
C40 C44 C47 108.9(5) . . ?
C46 C44 C47 110.0(5) . . ?
C45 C44 C47 108.1(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50' C48 C49 76.5(11) . . ?
C50' C48 C51' 107.5(11) . . ?
C49 C48 C51' 127.6(11) . . ?
C50' C48 C42 111.4(8) . . ?
C49 C48 C42 113.3(8) . . ?
C51' C48 C42 113.0(8) . . ?
C50' C48 C49' 109.8(11) . . ?
C49 C48 C49' 35.9(9) . . ?
C51' C48 C49' 103.6(11) . . ?
C42 C48 C49' 111.3(7) . . ?
C50' C48 C50 31.5(9) . . ?
C49 C48 C50 106.2(11) . . ?
C51' C48 C50 81.1(11) . . ?
C42 C48 C50 108.0(8) . . ?
C49' C48 C50 134.4(10) . . ?
C50' C48 C51 131.6(11) . . ?
C49 C48 C51 111.5(11) . . ?
C51' C48 C51 29.0(10) . . ?
C42 C48 C51 108.3(8) . . ?
C49' C48 C51 79.3(11) . . ?
C50 C48 C51 109.4(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C48 C49' H49D 109.5 . . ?
C48 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C48 C50' H50D 109.5 . . ?
C48 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C48 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51' H51D 109.5 . . ?
C48 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C48 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C53 C52 O4 105.5(6) . . ?
C53 C52 H52A 110.6 . . ?
O4 C52 H52A 110.6 . . ?
C53 C52 H52B 110.6 . . ?
O4 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 108.2(7) . . ?
C52 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 104.7(6) . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O4 C55 C54 106.4(6) . . ?
O4 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
O4 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Y1 O1 C9 -109.7(4) . . . . ?
O2 Y1 O1 C9 80.3(5) . . . . ?
N2' Y1 O1 C9 -29.3(5) . . . . ?
O4 Y1 O1 C9 153.1(5) . . . . ?
N1 Y1 O1 C9 36.8(4) . . . . ?
N2 Y1 O1 C9 -30.4(5) . . . . ?
O3 Y1 O2 C24 119.0(5) . . . . ?
O1 Y1 O2 C24 -71.1(6) . . . . ?
N2' Y1 O2 C24 38.2(5) . . . . ?
O4 Y1 O2 C24 -143.4(5) . . . . ?
N1 Y1 O2 C24 -27.4(5) . . . . ?
N2 Y1 O2 C24 42.1(5) . . . . ?
O2 Y1 O3 C39 -71.0(6) . . . . ?
O1 Y1 O3 C39 113.6(5) . . . . ?
N2' Y1 O3 C39 21.6(6) . . . . ?
O4 Y1 O3 C39 -160.1(5) . . . . ?
N1 Y1 O3 C39 23.0(7) . . . . ?
N2 Y1 O3 C39 14.8(6) . . . . ?
O3 Y1 O4 C55 72.7(6) . . . . ?
O2 Y1 O4 C55 -32.1(6) . . . . ?
O1 Y1 O4 C55 173.1(6) . . . . ?
N2' Y1 O4 C55 111(7) . . . . ?
N1 Y1 O4 C55 -109.2(6) . . . . ?
N2 Y1 O4 C55 24(3) . . . . ?
O3 Y1 O4 C52 -82.5(6) . . . . ?
O2 Y1 O4 C52 172.8(6) . . . . ?
O1 Y1 O4 C52 18.0(6) . . . . ?
N2' Y1 O4 C52 -44(7) . . . . ?
N1 Y1 O4 C52 95.6(6) . . . . ?
N2 Y1 O4 C52 -132(3) . . . . ?
O3 Y1 N1 C1 -0.6(5) . . . . ?
O2 Y1 N1 C1 101.0(3) . . . . ?
O1 Y1 N1 C1 -97.2(3) . . . . ?
N2' Y1 N1 C1 0.9(5) . . . . ?
O4 Y1 N1 C1 -177.2(3) . . . . ?
N2 Y1 N1 C1 8.0(5) . . . . ?
O3 Y1 N1 C22 -125.9(3) . . . . ?
O2 Y1 N1 C22 -24.3(3) . . . . ?
O1 Y1 N1 C22 137.5(3) . . . . ?
N2' Y1 N1 C22 -124.4(5) . . . . ?
O4 Y1 N1 C22 57.5(3) . . . . ?
N2 Y1 N1 C22 -117.3(5) . . . . ?
O3 Y1 N1 C7 119.3(3) . . . . ?
O2 Y1 N1 C7 -139.1(3) . . . . ?
O1 Y1 N1 C7 22.7(3) . . . . ?
N2' Y1 N1 C7 120.8(5) . . . . ?
O4 Y1 N1 C7 -57.3(3) . . . . ?
N2 Y1 N1 C7 127.9(5) . . . . ?
O3 Y1 N2 C37 32.8(7) . . . . ?
O2 Y1 N2 C37 138.4(8) . . . . ?
O1 Y1 N2 C37 -66.3(8) . . . . ?
N2' Y1 N2 C37 -75(5) . . . . ?
O4 Y1 N2 C37 83(3) . . . . ?
N1 Y1 N2 C37 -142.4(9) . . . . ?
O3 Y1 N2 C2 159.4(8) . . . . ?
O2 Y1 N2 C2 -95.0(8) . . . . ?
O1 Y1 N2 C2 60.3(8) . . . . ?
N2' Y1 N2 C2 52(4) . . . . ?
O4 Y1 N2 C2 -151(2) . . . . ?
N1 Y1 N2 C2 -15.8(7) . . . . ?
O3 Y1 N2' C2 175.5(11) . . . . ?
O2 Y1 N2' C2 -80.2(10) . . . . ?
O1 Y1 N2' C2 74.9(10) . . . . ?
O4 Y1 N2' C2 137(6) . . . . ?
N1 Y1 N2' C2 -3.7(9) . . . . ?
N2 Y1 N2' C2 -113(5) . . . . ?
O3 Y1 N2' C37' -14.8(11) . . . . ?
O2 Y1 N2' C37' 89.5(12) . . . . ?
O1 Y1 N2' C37' -115.4(12) . . . . ?
O4 Y1 N2' C37' -54(8) . . . . ?
N1 Y1 N2' C37' 166.0(13) . . . . ?
N2 Y1 N2' C37' 56(4) . . . . ?
C22 N1 C1 C6 -61.0(6) . . . . ?
C7 N1 C1 C6 57.6(6) . . . . ?
Y1 N1 C1 C6 175.7(4) . . . . ?
C22 N1 C1 C2 125.1(5) . . . . ?
C7 N1 C1 C2 -116.3(5) . . . . ?
Y1 N1 C1 C2 1.8(6) . . . . ?
C6 C1 C2 C3 -4.0(8) . . . . ?
N1 C1 C2 C3 170.0(5) . . . . ?
C6 C1 C2 N2' -178.6(8) . . . . ?
N1 C1 C2 N2' -4.7(9) . . . . ?
C6 C1 C2 N2 166.6(8) . . . . ?
N1 C1 C2 N2 -19.5(9) . . . . ?
C37' N2' C2 C3 20.7(15) . . . . ?
Y1 N2' C2 C3 -168.1(6) . . . . ?
C37' N2' C2 C1 -165.3(9) . . . . ?
Y1 N2' C2 C1 6.0(13) . . . . ?
C37' N2' C2 N2 -39(3) . . . . ?
Y1 N2' C2 N2 132(5) . . . . ?
C37 N2 C2 C3 -43.1(12) . . . . ?
Y1 N2 C2 C3 -164.3(5) . . . . ?
C37 N2 C2 C1 146.3(8) . . . . ?
Y1 N2 C2 C1 25.1(10) . . . . ?
C37 N2 C2 N2' 86(4) . . . . ?
Y1 N2 C2 N2' -35(4) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
N2' C2 C3 C4 175.2(9) . . . . ?
N2 C2 C3 C4 -169.5(8) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C2 C1 C6 C5 3.9(9) . . . . ?
N1 C1 C6 C5 -170.0(5) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C1 N1 C7 C8 52.8(5) . . . . ?
C22 N1 C7 C8 173.8(4) . . . . ?
Y1 N1 C7 C8 -71.3(4) . . . . ?
N1 C7 C8 C13 -106.1(5) . . . . ?
N1 C7 C8 C9 70.6(6) . . . . ?
Y1 O1 C9 C8 -55.1(6) . . . . ?
Y1 O1 C9 C10 123.0(5) . . . . ?
C13 C8 C9 O1 176.0(5) . . . . ?
C7 C8 C9 O1 -0.7(7) . . . . ?
C13 C8 C9 C10 -2.1(8) . . . . ?
C7 C8 C9 C10 -178.8(5) . . . . ?
O1 C9 C10 C11 -175.7(5) . . . . ?
C8 C9 C10 C11 2.3(8) . . . . ?
O1 C9 C10 C14 5.3(8) . . . . ?
C8 C9 C10 C14 -176.7(5) . . . . ?
C9 C10 C11 C12 -0.6(9) . . . . ?
C14 C10 C11 C12 178.4(6) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C10 C11 C12 C18 178.5(6) . . . . ?
C9 C8 C13 C12 0.0(8) . . . . ?
C7 C8 C13 C12 176.6(5) . . . . ?
C11 C12 C13 C8 1.6(8) . . . . ?
C18 C12 C13 C8 -178.2(5) . . . . ?
C11 C10 C14 C15 0.9(8) . . . . ?
C9 C10 C14 C15 179.9(6) . . . . ?
C11 C10 C14 C17 120.2(6) . . . . ?
C9 C10 C14 C17 -60.9(7) . . . . ?
C11 C10 C14 C16 -119.8(6) . . . . ?
C9 C10 C14 C16 59.2(7) . . . . ?
C13 C12 C18 C21 -103.5(12) . . . . ?
C11 C12 C18 C21 76.7(12) . . . . ?
C13 C12 C18 C20' 35.8(12) . . . . ?
C11 C12 C18 C20' -143.9(10) . . . . ?
C13 C12 C18 C20 13.7(11) . . . . ?
C11 C12 C18 C20 -166.1(9) . . . . ?
C13 C12 C18 C19 123.3(9) . . . . ?
C11 C12 C18 C19 -56.5(10) . . . . ?
C13 C12 C18 C21' -84.1(11) . . . . ?
C11 C12 C18 C21' 96.2(10) . . . . ?
C13 C12 C18 C19' 173.6(8) . . . . ?
C11 C12 C18 C19' -6.2(11) . . . . ?
C1 N1 C22 C23 -59.1(6) . . . . ?
C7 N1 C22 C23 -178.4(4) . . . . ?
Y1 N1 C22 C23 68.3(5) . . . . ?
N1 C22 C23 C28 120.5(5) . . . . ?
N1 C22 C23 C24 -67.5(6) . . . . ?
Y1 O2 C24 C23 40.4(7) . . . . ?
Y1 O2 C24 C25 -138.7(4) . . . . ?
C28 C23 C24 O2 -179.4(5) . . . . ?
C22 C23 C24 O2 8.7(7) . . . . ?
C28 C23 C24 C25 -0.3(7) . . . . ?
C22 C23 C24 C25 -172.2(5) . . . . ?
O2 C24 C25 C26 179.2(5) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
O2 C24 C25 C29 -4.2(8) . . . . ?
C23 C24 C25 C29 176.8(5) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C29 C25 C26 C27 -176.5(5) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C25 C26 C27 C33 177.3(5) . . . . ?
C26 C27 C28 C23 0.1(8) . . . . ?
C33 C27 C28 C23 -177.3(5) . . . . ?
C24 C23 C28 C27 0.1(8) . . . . ?
C22 C23 C28 C27 172.0(5) . . . . ?
C26 C25 C29 C30 -0.2(8) . . . . ?
C24 C25 C29 C30 -176.6(5) . . . . ?
C26 C25 C29 C32 118.4(6) . . . . ?
C24 C25 C29 C32 -58.0(7) . . . . ?
C26 C25 C29 C31 -120.5(6) . . . . ?
C24 C25 C29 C31 63.1(7) . . . . ?
C28 C27 C33 C35 120.2(7) . . . . ?
C26 C27 C33 C35 -57.1(8) . . . . ?
C28 C27 C33 C34 -120.6(7) . . . . ?
C26 C27 C33 C34 62.1(8) . . . . ?
C28 C27 C33 C36 -0.9(8) . . . . ?
C26 C27 C33 C36 -178.2(6) . . . . ?
C2 N2 C37 C38 162.8(7) . . . . ?
Y1 N2 C37 C38 -74.7(8) . . . . ?
C2 N2' C37' C38 -175.0(9) . . . . ?
Y1 N2' C37' C38 13.9(18) . . . . ?
N2' C37' C38 C43 -175.4(11) . . . . ?
N2' C37' C38 C39 -8.8(16) . . . . ?
N2' C37' C38 C37 69.8(14) . . . . ?
N2 C37 C38 C43 -121.1(9) . . . . ?
N2 C37 C38 C39 76.4(10) . . . . ?
N2 C37 C38 C37' -42.7(10) . . . . ?
Y1 O3 C39 C38 -22.7(9) . . . . ?
Y1 O3 C39 C40 158.7(4) . . . . ?
C43 C38 C39 O3 175.7(5) . . . . ?
C37' C38 C39 O3 10.4(11) . . . . ?
C37 C38 C39 O3 -21.9(9) . . . . ?
C43 C38 C39 C40 -5.6(9) . . . . ?
C37' C38 C39 C40 -171.0(8) . . . . ?
C37 C38 C39 C40 156.7(7) . . . . ?
O3 C39 C40 C41 -175.7(5) . . . . ?
C38 C39 C40 C41 5.7(8) . . . . ?
O3 C39 C40 C44 3.6(8) . . . . ?
C38 C39 C40 C44 -175.0(5) . . . . ?
C39 C40 C41 C42 -1.4(9) . . . . ?
C44 C40 C41 C42 179.3(6) . . . . ?
C40 C41 C42 C43 -3.1(9) . . . . ?
C40 C41 C42 C48 177.3(6) . . . . ?
C41 C42 C43 C38 3.3(9) . . . . ?
C48 C42 C43 C38 -177.2(6) . . . . ?
C39 C38 C43 C42 1.0(9) . . . . ?
C37' C38 C43 C42 168.6(7) . . . . ?
C37 C38 C43 C42 -160.9(7) . . . . ?
C41 C40 C44 C46 -122.8(6) . . . . ?
C39 C40 C44 C46 57.9(7) . . . . ?
C41 C40 C44 C45 -2.4(9) . . . . ?
C39 C40 C44 C45 178.3(6) . . . . ?
C41 C40 C44 C47 117.1(6) . . . . ?
C39 C40 C44 C47 -62.3(7) . . . . ?
C43 C42 C48 C50' -86.1(11) . . . . ?
C41 C42 C48 C50' 93.4(11) . . . . ?
C43 C42 C48 C49 -2.1(12) . . . . ?
C41 C42 C48 C49 177.4(10) . . . . ?
C43 C42 C48 C51' 152.8(10) . . . . ?
C41 C42 C48 C51' -27.7(12) . . . . ?
C43 C42 C48 C49' 36.8(11) . . . . ?
C41 C42 C48 C49' -143.7(9) . . . . ?
C43 C42 C48 C50 -119.4(9) . . . . ?
C41 C42 C48 C50 60.1(10) . . . . ?
C43 C42 C48 C51 122.2(10) . . . . ?
C41 C42 C48 C51 -58.3(11) . . . . ?
C55 O4 C52 C53 -29.7(9) . . . . ?
Y1 O4 C52 C53 129.3(6) . . . . ?
O4 C52 C53 C54 26.5(10) . . . . ?
C52 C53 C54 C55 -13.2(11) . . . . ?
C52 O4 C55 C54 21.3(9) . . . . ?
Y1 O4 C55 C54 -137.6(6) . . . . ?
C53 C54 C55 O4 -5.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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 1435037'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H156 N4 Nd2 O8 Zn, 2(C4 H8 O), 3(C6 H14)'
_chemical_formula_sum            'C142 H214 N4 Nd2 O10 Zn'
_chemical_formula_weight         2491.02

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   25.713(3)
_cell_length_b                   25.211(3)
_cell_length_c                   25.540(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.838(3)
_cell_angle_gamma                90.00
_cell_volume                     14901(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    32814
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5296
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35720
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13767
_reflns_number_gt                11030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.1233P)²+64.0826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13767
_refine_ls_number_parameters     622
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.077
_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
Nd1 Nd 0.614076(14) 0.428114(13) 0.883382(14) 0.04439(15) Uani 1 1 d . D .
Zn1 Zn 0.5000 0.43314(4) 0.7500 0.0470(3) Uani 1 2 d S . .
O1 O 0.6323(2) 0.42129(17) 0.97545(19) 0.0537(11) Uani 1 1 d . . .
O2 O 0.57477(17) 0.39508(15) 0.78344(17) 0.0443(9) Uani 1 1 d . . .
O3 O 0.68494(19) 0.48041(17) 0.8922(2) 0.0553(11) Uani 1 1 d . . .
O4 O 0.5275(2) 0.47289(17) 0.82249(19) 0.0564(11) Uani 1 1 d D . .
O5 O 0.0780(12) 0.5742(9) 0.8872(12) 0.167(4) Uiso 0.50 1 d PD A 1
O5' O 0.1035(11) 0.5380(10) 0.9249(10) 0.167(4) Uiso 0.50 1 d PD B 2
N1 N 0.5937(2) 0.32805(19) 0.8966(2) 0.0436(11) Uani 1 1 d . . .
N2 N 0.6966(2) 0.3615(2) 0.8894(2) 0.0475(12) Uani 1 1 d . . .
H2 H 0.6956 0.3597 0.8530 0.057 Uiso 1 1 calc R D .
C1 C 0.6426(2) 0.2920(2) 0.9140(2) 0.0435(13) Uani 1 1 d . D .
C2 C 0.6911(3) 0.3074(3) 0.9072(3) 0.0484(14) Uani 1 1 d . D .
C3 C 0.7347(3) 0.2694(3) 0.9160(3) 0.0543(16) Uani 1 1 d . . .
H3 H 0.7677 0.2794 0.9113 0.065 Uiso 1 1 calc R D .
C4 C 0.7293(3) 0.2183(3) 0.9312(3) 0.0593(17) Uani 1 1 d . D .
H4 H 0.7586 0.1935 0.9370 0.071 Uiso 1 1 calc R . .
C5 C 0.6815(3) 0.2031(3) 0.9381(3) 0.0586(17) Uani 1 1 d . . .
H5 H 0.6777 0.1679 0.9481 0.070 Uiso 1 1 calc R D .
C6 C 0.6380(3) 0.2404(3) 0.9301(3) 0.0526(15) Uani 1 1 d . D .
H6 H 0.6056 0.2303 0.9357 0.063 Uiso 1 1 calc R . .
C7 C 0.5670(3) 0.3296(3) 0.9390(3) 0.0509(15) Uani 1 1 d . D .
H7A H 0.5376 0.3575 0.9265 0.061 Uiso 1 1 calc R . .
H7B H 0.5472 0.2958 0.9362 0.061 Uiso 1 1 calc R . .
C8 C 0.6074(3) 0.3390(3) 1.0016(3) 0.0546(16) Uani 1 1 d . . .
C9 C 0.6376(3) 0.3870(3) 1.0180(3) 0.0492(14) Uani 1 1 d . D .
C10 C 0.6709(3) 0.3979(3) 1.0780(3) 0.0555(16) Uani 1 1 d . . .
C11 C 0.6714(3) 0.3609(3) 1.1178(3) 0.0661(19) Uani 1 1 d . D .
H11 H 0.6930 0.3684 1.1576 0.079 Uiso 1 1 calc R . .
C12 C 0.6418(3) 0.3131(3) 1.1024(3) 0.0656(19) Uani 1 1 d . . .
C13 C 0.6105(3) 0.3026(3) 1.0443(3) 0.0637(19) Uani 1 1 d . D .
H13 H 0.5906 0.2703 1.0328 0.076 Uiso 1 1 calc R . .
C14 C 0.7042(3) 0.4511(3) 1.0978(3) 0.0611(17) Uani 1 1 d . D .
C15 C 0.7349(4) 0.4567(4) 1.1644(3) 0.090(3) Uani 1 1 d . . .
H15A H 0.7068 0.4541 1.1801 0.136 Uiso 1 1 calc R D .
H15B H 0.7540 0.4910 1.1745 0.136 Uiso 1 1 calc R . .
H15C H 0.7634 0.4288 1.1806 0.136 Uiso 1 1 calc R . .
C16 C 0.6620(4) 0.4985(3) 1.0748(4) 0.081(2) Uani 1 1 d . . .
H16A H 0.6422 0.4970 1.0326 0.122 Uiso 1 1 calc R D .
H16B H 0.6835 0.5315 1.0866 0.122 Uiso 1 1 calc R . .
H16C H 0.6340 0.4969 1.0906 0.122 Uiso 1 1 calc R . .
C17 C 0.7502(4) 0.4550(4) 1.0739(4) 0.082(2) Uani 1 1 d . . .
H17A H 0.7780 0.4265 1.0901 0.123 Uiso 1 1 calc R D .
H17B H 0.7699 0.4888 1.0849 0.123 Uiso 1 1 calc R . .
H17C H 0.7314 0.4520 1.0319 0.123 Uiso 1 1 calc R . .
C18 C 0.6423(5) 0.2764(4) 1.1509(3) 0.087(3) Uani 1 1 d . D .
C19 C 0.7031(5) 0.2661(5) 1.1973(4) 0.114(4) Uani 1 1 d . . .
H19A H 0.7014 0.2450 1.2282 0.171 Uiso 1 1 calc R D .
H19B H 0.7219 0.2996 1.2130 0.171 Uiso 1 1 calc R . .
H19C H 0.7248 0.2471 1.1803 0.171 Uiso 1 1 calc R . .
C20 C 0.6152(7) 0.2230(4) 1.1263(5) 0.134(5) Uani 1 1 d . . .
H20A H 0.6260 0.1974 1.1576 0.201 Uiso 1 1 calc R D .
H20B H 0.6288 0.2110 1.0984 0.201 Uiso 1 1 calc R . .
H20C H 0.5735 0.2266 1.1072 0.201 Uiso 1 1 calc R . .
C21 C 0.6088(6) 0.3027(5) 1.1804(5) 0.118(4) Uani 1 1 d . . .
H21A H 0.5692 0.3087 1.1520 0.178 Uiso 1 1 calc R D .
H21B H 0.6267 0.3364 1.1970 0.178 Uiso 1 1 calc R . .
H21C H 0.6091 0.2798 1.2111 0.178 Uiso 1 1 calc R . .
C22 C 0.5473(2) 0.3120(2) 0.8385(3) 0.0444(13) Uani 1 1 d . D .
H22A H 0.5181 0.3400 0.8242 0.053 Uiso 1 1 calc R . .
H22B H 0.5286 0.2797 0.8433 0.053 Uiso 1 1 calc R . .
C23 C 0.5698(2) 0.3019(2) 0.7937(2) 0.0429(13) Uani 1 1 d . . .
C24 C 0.5854(2) 0.3453(2) 0.7684(2) 0.0427(13) Uani 1 1 d . D .
C25 C 0.6131(3) 0.3359(3) 0.7323(3) 0.0512(15) Uani 1 1 d . . .
C26 C 0.6174(3) 0.2829(3) 0.7187(3) 0.0546(15) Uani 1 1 d . D .
H26 H 0.6332 0.2760 0.6924 0.065 Uiso 1 1 calc R . .
C27 C 0.6002(3) 0.2398(2) 0.7409(3) 0.0509(15) Uani 1 1 d . . .
C28 C 0.5766(3) 0.2507(2) 0.7795(3) 0.0474(14) Uani 1 1 d . D .
H28 H 0.5652 0.2225 0.7961 0.057 Uiso 1 1 calc R . .
C29 C 0.6337(4) 0.3802(4) 0.7032(4) 0.0891(14) Uani 1 1 d . D .
C30 C 0.6707(4) 0.3597(4) 0.6757(4) 0.0891(14) Uani 1 1 d . . .
H30A H 0.6475 0.3376 0.6426 0.134 Uiso 1 1 calc R D .
H30B H 0.7022 0.3389 0.7038 0.134 Uiso 1 1 calc R . .
H30C H 0.6862 0.3893 0.6627 0.134 Uiso 1 1 calc R . .
C31 C 0.6679(5) 0.4229(4) 0.7456(4) 0.0891(14) Uani 1 1 d . . .
H31A H 0.6812 0.4486 0.7259 0.134 Uiso 1 1 calc R D .
H31B H 0.7009 0.4071 0.7775 0.134 Uiso 1 1 calc R . .
H31C H 0.6435 0.4404 0.7605 0.134 Uiso 1 1 calc R . .
C32 C 0.5820(4) 0.4046(4) 0.6549(4) 0.0891(14) Uani 1 1 d . . .
H32A H 0.5562 0.4184 0.6703 0.134 Uiso 1 1 calc R D .
H32B H 0.5619 0.3780 0.6256 0.134 Uiso 1 1 calc R . .
H32C H 0.5943 0.4333 0.6376 0.134 Uiso 1 1 calc R . .
C33 C 0.6040(5) 0.1825(4) 0.7227(5) 0.0978(15) Uani 1 1 d . D .
C34 C 0.6356(5) 0.1774(4) 0.6852(5) 0.0978(15) Uani 1 1 d . . .
H34A H 0.6355 0.1406 0.6740 0.147 Uiso 1 1 calc R D .
H34B H 0.6752 0.1893 0.7068 0.147 Uiso 1 1 calc R . .
H34C H 0.6166 0.1990 0.6506 0.147 Uiso 1 1 calc R . .
C35 C 0.5435(4) 0.1597(4) 0.6908(5) 0.0978(15) Uani 1 1 d . . .
H35A H 0.5212 0.1813 0.6570 0.147 Uiso 1 1 calc R D .
H35B H 0.5248 0.1594 0.7166 0.147 Uiso 1 1 calc R . .
H35C H 0.5458 0.1237 0.6785 0.147 Uiso 1 1 calc R . .
C36 C 0.6399(4) 0.1493(4) 0.7782(5) 0.0978(15) Uani 1 1 d . . .
H36A H 0.6540 0.1174 0.7675 0.147 Uiso 1 1 calc R D .
H36B H 0.6156 0.1396 0.7970 0.147 Uiso 1 1 calc R . .
H36C H 0.6723 0.1702 0.8048 0.147 Uiso 1 1 calc R . .
C37 C 0.7517(3) 0.3883(3) 0.9288(3) 0.0537(15) Uani 1 1 d . D .
H37A H 0.7479 0.4018 0.9630 0.064 Uiso 1 1 calc R . .
H37B H 0.7829 0.3621 0.9424 0.064 Uiso 1 1 calc R . .
C38 C 0.7682(3) 0.4332(3) 0.9009(3) 0.0526(16) Uani 1 1 d . . .
C39 C 0.7333(3) 0.4797(3) 0.8852(3) 0.0518(15) Uani 1 1 d . D .
C40 C 0.7504(3) 0.5231(3) 0.8611(3) 0.0571(16) Uani 1 1 d . . .
C41 C 0.8003(3) 0.5175(3) 0.8530(4) 0.068(2) Uani 1 1 d . C .
H41 H 0.8120 0.5467 0.8378 0.082 Uiso 1 1 calc R . .
C42 C 0.8337(3) 0.4723(3) 0.8659(4) 0.077(2) Uani 1 1 d D . .
C43 C 0.8167(3) 0.4303(3) 0.8906(4) 0.069(2) Uani 1 1 d . C .
H43 H 0.8389 0.3991 0.9006 0.082 Uiso 1 1 calc R . .
C44 C 0.7152(3) 0.5755(3) 0.8464(4) 0.0594(18) Uani 1 1 d . D .
C45 C 0.7408(4) 0.6180(3) 0.8220(4) 0.081(2) Uani 1 1 d . . .
H45A H 0.7769 0.6306 0.8526 0.121 Uiso 1 1 calc R D .
H45B H 0.7138 0.6474 0.8073 0.121 Uiso 1 1 calc R . .
H45C H 0.7478 0.6031 0.7907 0.121 Uiso 1 1 calc R . .
C46 C 0.7132(4) 0.5969(3) 0.9013(4) 0.079(2) Uani 1 1 d . . .
H46A H 0.7523 0.6021 0.9313 0.118 Uiso 1 1 calc R D .
H46B H 0.6933 0.5718 0.9149 0.118 Uiso 1 1 calc R . .
H46C H 0.6928 0.6305 0.8928 0.118 Uiso 1 1 calc R . .
C47 C 0.6535(4) 0.5652(3) 0.7974(4) 0.077(2) Uani 1 1 d . . .
H47A H 0.6319 0.5981 0.7876 0.115 Uiso 1 1 calc R D .
H47B H 0.6338 0.5396 0.8110 0.115 Uiso 1 1 calc R . .
H47C H 0.6562 0.5513 0.7633 0.115 Uiso 1 1 calc R . .
C48 C 0.8809(7) 0.4628(7) 0.8442(7) 0.095(2) Uiso 0.50 1 d PD C 1
C48' C 0.8938(7) 0.4758(7) 0.8665(8) 0.095(2) Uiso 0.50 1 d PD C 2
C49 C 0.9322(9) 0.4375(9) 0.8981(9) 0.095(2) Uiso 0.50 1 d PD C 1
C49' C 0.9202(10) 0.4203(8) 0.8726(10) 0.095(2) Uiso 0.50 1 d PD C 2
C50 C 0.8988(9) 0.5132(8) 0.8237(10) 0.095(2) Uiso 0.50 1 d PD C 1
C50' C 0.8791(10) 0.4917(9) 0.8018(8) 0.095(2) Uiso 0.50 1 d PD C 2
C51 C 0.8622(10) 0.4255(7) 0.7914(9) 0.095(2) Uiso 0.50 1 d PD C 1
C51' C 0.9331(9) 0.5184(8) 0.9043(9) 0.095(2) Uiso 0.50 1 d PD C 2
C52 C 0.4885(6) 0.5161(5) 0.8210(6) 0.056(2) Uiso 0.50 1 d PD D 1
C52' C 0.5072(6) 0.5267(5) 0.8198(6) 0.056(2) Uiso 0.50 1 d PD D 2
C53 C 0.5130(3) 0.5450(3) 0.8779(3) 0.0592(17) Uiso 1 1 d D . .
C54 C 0.4743(8) 0.5517(7) 0.9015(8) 0.104(2) Uiso 0.50 1 d PD D 1
C54' C 0.4764(7) 0.5824(7) 0.8816(9) 0.104(2) Uiso 0.50 1 d PD D 2
C55 C 0.4986(9) 0.5796(8) 0.9557(9) 0.104(2) Uiso 0.50 1 d PD D 1
C55' C 0.4631(9) 0.5921(8) 0.9270(8) 0.104(2) Uiso 0.50 1 d PD D 2
C56 C 0.5517(8) 0.6003(9) 0.9844(9) 0.104(2) Uiso 0.50 1 d PD D 1
C56' C 0.4894(10) 0.5651(8) 0.9784(9) 0.104(2) Uiso 0.50 1 d PD D 2
C57 C 0.5874(9) 0.5911(9) 0.9596(9) 0.104(2) Uiso 0.50 1 d PD D 1
C57' C 0.5186(9) 0.5189(8) 0.9778(9) 0.104(2) Uiso 0.50 1 d PD . 2
C58 C 0.5692(8) 0.5641(8) 0.9078(9) 0.104(2) Uiso 0.50 1 d PD D 1
C58' C 0.5241(9) 0.5066(7) 0.9252(7) 0.104(2) Uiso 0.50 1 d PD D 2
C59 C 0.1034(18) 0.5647(13) 0.9507(13) 0.167(4) Uiso 0.50 1 d PD A 1
C59' C 0.1153(18) 0.4799(11) 0.9370(15) 0.167(4) Uiso 0.50 1 d PD B 2
C60 C 0.1197(17) 0.5056(14) 0.9611(14) 0.167(4) Uiso 0.50 1 d PD A 1
C60' C 0.0862(18) 0.4585(15) 0.8748(14) 0.167(4) Uiso 0.50 1 d PD B 2
C61 C 0.0972(19) 0.4818(14) 0.8991(14) 0.167(4) Uiso 0.50 1 d PD A 1
C61' C 0.0681(17) 0.4972(14) 0.8279(15) 0.167(4) Uiso 0.50 1 d PD B 2
C62 C 0.071(2) 0.5253(12) 0.8519(15) 0.167(4) Uiso 0.50 1 d PD A 1
C62' C 0.073(2) 0.5491(15) 0.8598(12) 0.167(4) Uiso 0.50 1 d PD B 2
C63 C 0.543(4) 0.711(3) 0.818(3) 0.320(14) Uiso 0.50 1 d PD . .
C64 C 0.532(3) 0.770(3) 0.814(3) 0.320(14) Uiso 0.50 1 d PD . .
C65 C 0.505(4) 0.820(2) 0.780(3) 0.320(14) Uiso 0.50 1 d PD . .
C66 C 0.5000 0.767(2) 0.7500 0.320(14) Uiso 1 2 d SD . .
C67 C 0.5000 0.706(2) 0.7500 0.320(14) Uiso 1 2 d SD . .
C68 C 0.466(3) 0.675(3) 0.696(3) 0.320(14) Uiso 0.50 1 d PD . .
C69 C 0.676(2) 0.8245(17) 0.827(2) 0.221(6) Uiso 0.50 1 d PD E 1
C69' C 0.8124(19) 0.750(2) 0.938(2) 0.221(6) Uiso 0.50 1 d PD F 2
C70 C 0.711(2) 0.7813(15) 0.867(2) 0.221(6) Uiso 0.50 1 d PD E 1
C70' C 0.8791(18) 0.749(2) 0.971(2) 0.221(6) Uiso 0.50 1 d PD F 2
C71 C 0.700(2) 0.8384(14) 0.853(2) 0.221(6) Uiso 0.50 1 d PD E 1
C71' C 0.9438(18) 0.7522(18) 0.988(2) 0.221(6) Uiso 0.50 1 d PD F 2
C72 C 0.717(2) 0.8787(18) 0.899(2) 0.221(6) Uiso 0.50 1 d PD E 1
C72' C 0.968(2) 0.7017(16) 0.980(2) 0.221(6) Uiso 0.50 1 d PD F 2
C73 C 0.757(2) 0.8419(18) 0.944(2) 0.221(6) Uiso 0.50 1 d PD E 1
C73' C 0.9769(19) 0.6444(17) 0.976(2) 0.221(6) Uiso 0.50 1 d PD F 2
C74 C 0.759(2) 0.7876(18) 0.920(2) 0.221(6) Uiso 0.50 1 d PD E 1
C74' C 0.9244(19) 0.6568(19) 0.985(2) 0.221(6) Uiso 0.50 1 d PD F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.180(4) . ?
Nd1 O1 2.195(4) . ?
Nd1 O4 2.372(5) . ?
Nd1 O2 2.446(4) . ?
Nd1 N1 2.628(5) . ?
Nd1 N2 2.657(5) . ?
Nd1 Zn1 3.3934(5) . ?
Zn1 O4 1.947(4) . ?
Zn1 O4 1.947(4) 2_656 ?
Zn1 O2 1.979(4) 2_656 ?
Zn1 O2 1.979(4) . ?
Zn1 Nd1 3.3934(5) 2_656 ?
O1 C9 1.349(8) . ?
O2 C24 1.374(7) . ?
O3 C39 1.330(7) . ?
O4 C52' 1.446(12) . ?
O4 C52 1.471(12) . ?
O5 C59 1.482(19) . ?
O5 C62 1.492(18) . ?
O5' C59' 1.502(19) . ?
O5' C62' 1.523(19) . ?
N1 C1 1.454(8) . ?
N1 C22 1.499(7) . ?
N1 C7 1.513(7) . ?
N2 C2 1.463(8) . ?
N2 C37 1.497(8) . ?
N2 H2 0.9200 . ?
C1 C6 1.385(9) . ?
C1 C2 1.387(8) . ?
C2 C3 1.416(9) . ?
C3 C4 1.371(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9400 . ?
C5 C6 1.406(10) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.499(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.399(10) . ?
C8 C9 1.399(9) . ?
C9 C10 1.418(9) . ?
C10 C11 1.376(10) . ?
C10 C14 1.552(10) . ?
C11 C12 1.388(10) . ?
C11 H11 0.9400 . ?
C12 C13 1.370(10) . ?
C12 C18 1.543(11) . ?
C13 H13 0.9400 . ?
C14 C15 1.537(10) . ?
C14 C16 1.548(12) . ?
C14 C17 1.552(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.515(14) . ?
C18 C20 1.520(13) . ?
C18 C21 1.522(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.511(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C28 1.372(8) . ?
C23 C24 1.416(8) . ?
C24 C25 1.410(8) . ?
C25 C26 1.397(9) . ?
C25 C29 1.556(10) . ?
C26 C27 1.382(9) . ?
C26 H26 0.9400 . ?
C27 C28 1.392(9) . ?
C27 C33 1.535(11) . ?
C28 H28 0.9400 . ?
C29 C32 1.497(14) . ?
C29 C30 1.499(13) . ?
C29 C31 1.508(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.508(14) . ?
C33 C35 1.519(14) . ?
C33 C36 1.556(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.495(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C43 1.383(10) . ?
C38 C39 1.423(10) . ?
C39 C40 1.416(9) . ?
C40 C41 1.393(10) . ?
C40 C44 1.553(10) . ?
C41 C42 1.379(11) . ?
C41 H41 0.9400 . ?
C42 C43 1.398(10) . ?
C42 C48' 1.541(15) . ?
C42 C48 1.555(15) . ?
C43 H43 0.9400 . ?
C44 C45 1.523(9) . ?
C44 C46 1.526(11) . ?
C44 C47 1.556(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C50 1.519(17) . ?
C48 C51 1.541(17) . ?
C48 C49 1.567(17) . ?
C48' C51' 1.503(17) . ?
C48' C49' 1.534(17) . ?
C48' C50' 1.577(17) . ?
C52 C53 1.495(13) . ?
C52' C53 1.497(13) . ?
C53 C54' 1.364(15) . ?
C53 C54 1.383(16) . ?
C53 C58 1.392(16) . ?
C53 C58' 1.477(15) . ?
C54 C55 1.431(17) . ?
C54' C55' 1.366(17) . ?
C55 C56 1.341(17) . ?
C55' C56' 1.369(17) . ?
C56 C57 1.343(17) . ?
C56' C57' 1.390(17) . ?
C57 C58 1.378(17) . ?
C57' C58' 1.442(16) . ?
C57' C57' 2.02(4) 5_667 ?
C59 C60 1.538(19) . ?
C59' C60' 1.530(19) . ?
C60 C61 1.550(19) . ?
C60' C61' 1.455(19) . ?
C61 C62 1.549(19) . ?
C61' C62' 1.518(19) . ?
C63 C68 0.97(9) 2_656 ?
C63 C64 1.50(2) . ?
C64 C65 1.52(2) . ?
C65 C65 1.45(14) 2_656 ?
C65 C66 1.53(2) . ?
C66 C64 1.48(7) 2_656 ?
C66 C67 1.52(2) . ?
C66 C65 1.53(2) 2_656 ?
C67 C68 1.49(2) . ?
C67 C68 1.49(2) 2_656 ?
C67 C63 1.60(7) 2_656 ?
C68 C63 0.97(9) 2_656 ?
C69 C70 1.49(2) . ?
C69' C70' 1.55(2) . ?
C70 C71 1.48(2) . ?
C70' C71' 1.530(19) . ?
C71 C72 1.47(2) . ?
C71' C72' 1.470(19) . ?
C72 C73 1.478(19) . ?
C72' C73' 1.470(19) . ?
C73 C74 1.51(2) . ?
C73' C74' 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O1 99.07(17) . . ?
O3 Nd1 O4 106.44(17) . . ?
O1 Nd1 O4 116.18(17) . . ?
O3 Nd1 O2 105.11(15) . . ?
O1 Nd1 O2 152.82(14) . . ?
O4 Nd1 O2 68.59(14) . . ?
O3 Nd1 N1 140.50(16) . . ?
O1 Nd1 N1 75.44(15) . . ?
O4 Nd1 N1 111.02(16) . . ?
O2 Nd1 N1 78.02(14) . . ?
O3 Nd1 N2 76.48(16) . . ?
O1 Nd1 N2 95.49(17) . . ?
O4 Nd1 N2 146.70(15) . . ?
O2 Nd1 N2 78.56(14) . . ?
N1 Nd1 N2 65.43(15) . . ?
O3 Nd1 Zn1 113.53(13) . . ?
O1 Nd1 Zn1 140.01(13) . . ?
O4 Nd1 Zn1 33.97(10) . . ?
O2 Nd1 Zn1 35.09(9) . . ?
N1 Nd1 Zn1 91.81(11) . . ?
N2 Nd1 Zn1 113.63(11) . . ?
O4 Zn1 O4 118.0(3) . 2_656 ?
O4 Zn1 O2 122.84(18) . 2_656 ?
O4 Zn1 O2 87.53(18) 2_656 2_656 ?
O4 Zn1 O2 87.53(17) . . ?
O4 Zn1 O2 122.84(18) 2_656 . ?
O2 Zn1 O2 122.0(2) 2_656 . ?
O4 Zn1 Nd1 140.43(14) . 2_656 ?
O4 Zn1 Nd1 42.91(13) 2_656 2_656 ?
O2 Zn1 Nd1 45.28(11) 2_656 2_656 ?
O2 Zn1 Nd1 131.86(11) . 2_656 ?
O4 Zn1 Nd1 42.91(13) . . ?
O4 Zn1 Nd1 140.43(14) 2_656 . ?
O2 Zn1 Nd1 131.86(11) 2_656 . ?
O2 Zn1 Nd1 45.28(11) . . ?
Nd1 Zn1 Nd1 175.72(3) 2_656 . ?
C9 O1 Nd1 144.4(4) . . ?
C24 O2 Zn1 126.6(4) . . ?
C24 O2 Nd1 124.1(3) . . ?
Zn1 O2 Nd1 99.63(15) . . ?
C39 O3 Nd1 139.9(4) . . ?
C52' O4 C52 22.3(7) . . ?
C52' O4 Zn1 117.6(6) . . ?
C52 O4 Zn1 113.3(6) . . ?
C52' O4 Nd1 134.0(6) . . ?
C52 O4 Nd1 143.5(6) . . ?
Zn1 O4 Nd1 103.12(18) . . ?
C59 O5 C62 114(2) . . ?
C59' O5' C62' 111(2) . . ?
C1 N1 C22 110.0(4) . . ?
C1 N1 C7 113.5(5) . . ?
C22 N1 C7 107.5(4) . . ?
C1 N1 Nd1 116.4(3) . . ?
C22 N1 Nd1 104.4(3) . . ?
C7 N1 Nd1 104.2(3) . . ?
C2 N2 C37 113.8(5) . . ?
C2 N2 Nd1 115.1(4) . . ?
C37 N2 Nd1 104.6(4) . . ?
C2 N2 H2 107.6 . . ?
C37 N2 H2 107.6 . . ?
Nd1 N2 H2 107.6 . . ?
C6 C1 C2 119.8(6) . . ?
C6 C1 N1 120.2(5) . . ?
C2 C1 N1 119.5(5) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 N2 120.8(6) . . ?
C3 C2 N2 120.1(5) . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 116.6(5) . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
N1 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 119.8(6) . . ?
C13 C8 C7 120.3(6) . . ?
C9 C8 C7 119.5(6) . . ?
O1 C9 C8 117.7(6) . . ?
O1 C9 C10 123.1(6) . . ?
C8 C9 C10 119.1(6) . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 C14 121.2(6) . . ?
C9 C10 C14 120.5(6) . . ?
C10 C11 C12 123.5(7) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 117.7(7) . . ?
C13 C12 C18 123.4(7) . . ?
C11 C12 C18 118.8(7) . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C16 106.7(7) . . ?
C15 C14 C10 112.7(7) . . ?
C16 C14 C10 110.4(6) . . ?
C15 C14 C17 108.4(7) . . ?
C16 C14 C17 109.2(7) . . ?
C10 C14 C17 109.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 107.6(10) . . ?
C19 C18 C21 107.5(8) . . ?
C20 C18 C21 109.5(9) . . ?
C19 C18 C12 112.1(8) . . ?
C20 C18 C12 110.9(7) . . ?
C21 C18 C12 109.1(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 113.2(5) . . ?
N1 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C24 120.8(5) . . ?
C28 C23 C22 119.7(5) . . ?
C24 C23 C22 119.5(5) . . ?
O2 C24 C25 123.7(5) . . ?
O2 C24 C23 116.7(5) . . ?
C25 C24 C23 119.5(5) . . ?
C26 C25 C24 116.2(6) . . ?
C26 C25 C29 119.1(6) . . ?
C24 C25 C29 124.5(6) . . ?
C27 C26 C25 125.2(6) . . ?
C27 C26 H26 117.4 . . ?
C25 C26 H26 117.4 . . ?
C26 C27 C28 116.8(6) . . ?
C26 C27 C33 122.9(7) . . ?
C28 C27 C33 120.3(7) . . ?
C23 C28 C27 121.3(6) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C32 C29 C30 105.9(8) . . ?
C32 C29 C31 109.1(9) . . ?
C30 C29 C31 107.0(8) . . ?
C32 C29 C25 108.9(7) . . ?
C30 C29 C25 113.3(8) . . ?
C31 C29 C25 112.5(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 109.7(9) . . ?
C34 C33 C27 113.3(8) . . ?
C35 C33 C27 109.5(7) . . ?
C34 C33 C36 105.3(8) . . ?
C35 C33 C36 110.3(9) . . ?
C27 C33 C36 108.7(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N2 113.8(5) . . ?
C38 C37 H37A 108.8 . . ?
N2 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
N2 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C43 C38 C39 120.1(6) . . ?
C43 C38 C37 121.1(6) . . ?
C39 C38 C37 118.8(6) . . ?
O3 C39 C40 122.2(6) . . ?
O3 C39 C38 119.1(6) . . ?
C40 C39 C38 118.7(6) . . ?
C41 C40 C39 117.9(6) . . ?
C41 C40 C44 121.7(6) . . ?
C39 C40 C44 120.4(6) . . ?
C42 C41 C40 124.5(6) . . ?
C42 C41 H41 117.7 . . ?
C40 C41 H41 117.7 . . ?
C41 C42 C43 116.7(7) . . ?
C41 C42 C48' 118.2(9) . . ?
C43 C42 C48' 123.3(9) . . ?
C41 C42 C48 123.0(9) . . ?
C43 C42 C48 119.4(9) . . ?
C48' C42 C48 22.8(8) . . ?
C38 C43 C42 122.0(7) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C46 108.7(6) . . ?
C45 C44 C40 112.9(6) . . ?
C46 C44 C40 109.1(7) . . ?
C45 C44 C47 105.1(7) . . ?
C46 C44 C47 111.5(7) . . ?
C40 C44 C47 109.5(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C51 103.5(15) . . ?
C50 C48 C42 113.3(14) . . ?
C51 C48 C42 114.3(14) . . ?
C50 C48 C49 112.1(16) . . ?
C51 C48 C49 109.9(16) . . ?
C42 C48 C49 103.9(13) . . ?
C51' C48' C49' 116.2(16) . . ?
C51' C48' C42 116.0(14) . . ?
C49' C48' C42 110.3(14) . . ?
C51' C48' C50' 106.2(16) . . ?
C49' C48' C50' 103.4(16) . . ?
C42 C48' C50' 102.9(13) . . ?
O4 C52 C53 110.0(9) . . ?
O4 C52' C53 111.3(9) . . ?
C54' C53 C54 40.0(10) . . ?
C54' C53 C58 107.8(12) . . ?
C54 C53 C58 119.3(13) . . ?
C54' C53 C58' 106.7(12) . . ?
C54 C53 C58' 68.9(11) . . ?
C58 C53 C58' 89.6(13) . . ?
C54' C53 C52 113.0(10) . . ?
C54 C53 C52 113.8(11) . . ?
C58 C53 C52 126.8(12) . . ?
C58' C53 C52 109.0(10) . . ?
C54' C53 C52' 120.5(11) . . ?
C54 C53 C52' 133.7(12) . . ?
C58 C53 C52' 106.4(11) . . ?
C58' C53 C52' 120.8(10) . . ?
C52 C53 C52' 21.7(7) . . ?
C53 C54 C55 112.9(17) . . ?
C53 C54' C55' 128.2(18) . . ?
C56 C55 C54 129(2) . . ?
C54' C55' C56' 122(2) . . ?
C55 C56 C57 115(2) . . ?
C55' C56' C57' 116.7(19) . . ?
C56 C57 C58 121(2) . . ?
C56' C57' C58' 117.6(18) . . ?
C56' C57' C57' 89.8(16) . 5_667 ?
C58' C57' C57' 133(2) . 5_667 ?
C57 C58 C53 122.4(18) . . ?
C57' C58' C53 124.1(15) . . ?
O5 C59 C60 108(3) . . ?
O5' C59' C60' 100(3) . . ?
C59 C60 C61 104(3) . . ?
C61' C60' C59' 117(3) . . ?
C62 C61 C60 111(3) . . ?
C60' C61' C62' 102(3) . . ?
O5 C62 C61 102(3) . . ?
C61' C62' O5' 108(3) . . ?
C68 C63 C64 154(10) 2_656 . ?
C63 C64 C65 152(7) . . ?
C65 C65 C64 116(5) 2_656 . ?
C65 C65 C66 62(3) 2_656 . ?
C64 C65 C66 58(3) . . ?
C64 C66 C67 93(4) 2_656 . ?
C64 C66 C65 113(6) 2_656 . ?
C67 C66 C65 152(3) . . ?
C64 C66 C65 60.7(16) 2_656 2_656 ?
C67 C66 C65 152(3) . 2_656 ?
C65 C66 C65 57(6) . 2_656 ?
C68 C67 C68 116(8) . 2_656 ?
C68 C67 C66 122(4) . . ?
C68 C67 C66 122(4) 2_656 . ?
C68 C67 C63 36(3) . 2_656 ?
C68 C67 C63 152(7) 2_656 2_656 ?
C66 C67 C63 86(3) . 2_656 ?
C63 C68 C67 78(5) 2_656 . ?
C71 C70 C69 30(3) . . ?
C71' C70' C69' 164(5) . . ?
C72 C71 C70 121(5) . . ?
C72' C71' C70' 113(4) . . ?
C71 C72 C73 93(4) . . ?
C71' C72' C73' 161(5) . . ?
C72 C73 C74 113(4) . . ?
C72' C73' C74' 67(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Nd1 Zn1 O4 -84.6(2) . . . . ?
O1 Nd1 Zn1 O4 57.3(3) . . . . ?
O2 Nd1 Zn1 O4 -167.4(3) . . . . ?
N1 Nd1 Zn1 O4 126.5(2) . . . . ?
N2 Nd1 Zn1 O4 -169.6(2) . . . . ?
O3 Nd1 Zn1 O4 -7.2(3) . . . 2_656 ?
O1 Nd1 Zn1 O4 134.7(3) . . . 2_656 ?
O4 Nd1 Zn1 O4 77.4(4) . . . 2_656 ?
O2 Nd1 Zn1 O4 -90.0(3) . . . 2_656 ?
N1 Nd1 Zn1 O4 -156.0(2) . . . 2_656 ?
N2 Nd1 Zn1 O4 -92.2(2) . . . 2_656 ?
O3 Nd1 Zn1 O2 179.3(2) . . . 2_656 ?
O1 Nd1 Zn1 O2 -38.8(2) . . . 2_656 ?
O4 Nd1 Zn1 O2 -96.1(3) . . . 2_656 ?
O2 Nd1 Zn1 O2 96.5(3) . . . 2_656 ?
N1 Nd1 Zn1 O2 30.47(19) . . . 2_656 ?
N2 Nd1 Zn1 O2 94.35(19) . . . 2_656 ?
O3 Nd1 Zn1 O2 82.8(2) . . . . ?
O1 Nd1 Zn1 O2 -135.3(2) . . . . ?
O4 Nd1 Zn1 O2 167.4(3) . . . . ?
N1 Nd1 Zn1 O2 -66.04(19) . . . . ?
N2 Nd1 Zn1 O2 -2.16(19) . . . . ?
O3 Nd1 Zn1 Nd1 132.57(13) . . . 2_656 ?
O1 Nd1 Zn1 Nd1 -85.56(18) . . . 2_656 ?
O4 Nd1 Zn1 Nd1 -142.8(2) . . . 2_656 ?
O2 Nd1 Zn1 Nd1 49.76(16) . . . 2_656 ?
N1 Nd1 Zn1 Nd1 -16.28(10) . . . 2_656 ?
N2 Nd1 Zn1 Nd1 47.60(11) . . . 2_656 ?
O3 Nd1 O1 C9 -132.7(7) . . . . ?
O4 Nd1 O1 C9 113.9(7) . . . . ?
O2 Nd1 O1 C9 20.0(9) . . . . ?
N1 Nd1 O1 C9 7.3(7) . . . . ?
N2 Nd1 O1 C9 -55.5(7) . . . . ?
Zn1 Nd1 O1 C9 82.3(7) . . . . ?
O4 Zn1 O2 C24 155.1(4) . . . . ?
O4 Zn1 O2 C24 -82.8(5) 2_656 . . . ?
O2 Zn1 O2 C24 27.2(4) 2_656 . . . ?
Nd1 Zn1 O2 C24 -29.1(5) 2_656 . . . ?
Nd1 Zn1 O2 C24 146.5(5) . . . . ?
O4 Zn1 O2 Nd1 8.53(18) . . . . ?
O4 Zn1 O2 Nd1 130.70(18) 2_656 . . . ?
O2 Zn1 O2 Nd1 -119.27(15) 2_656 . . . ?
Nd1 Zn1 O2 Nd1 -175.61(3) 2_656 . . . ?
O3 Nd1 O2 C24 102.7(4) . . . . ?
O1 Nd1 O2 C24 -49.3(6) . . . . ?
O4 Nd1 O2 C24 -155.2(4) . . . . ?
N1 Nd1 O2 C24 -36.7(4) . . . . ?
N2 Nd1 O2 C24 30.3(4) . . . . ?
Zn1 Nd1 O2 C24 -147.7(5) . . . . ?
O3 Nd1 O2 Zn1 -109.57(18) . . . . ?
O1 Nd1 O2 Zn1 98.4(3) . . . . ?
O4 Nd1 O2 Zn1 -7.51(16) . . . . ?
N1 Nd1 O2 Zn1 110.98(17) . . . . ?
N2 Nd1 O2 Zn1 177.98(18) . . . . ?
O1 Nd1 O3 C39 112.8(7) . . . . ?
O4 Nd1 O3 C39 -126.4(7) . . . . ?
O2 Nd1 O3 C39 -54.7(7) . . . . ?
N1 Nd1 O3 C39 34.7(8) . . . . ?
N2 Nd1 O3 C39 19.3(7) . . . . ?
Zn1 Nd1 O3 C39 -90.9(7) . . . . ?
O4 Zn1 O4 C52' 22.7(7) 2_656 . . . ?
O2 Zn1 O4 C52' -83.9(8) 2_656 . . . ?
O2 Zn1 O4 C52' 149.0(7) . . . . ?
Nd1 Zn1 O4 C52' -26.1(8) 2_656 . . . ?
Nd1 Zn1 O4 C52' 157.9(8) . . . . ?
O4 Zn1 O4 C52 47.0(7) 2_656 . . . ?
O2 Zn1 O4 C52 -59.6(7) 2_656 . . . ?
O2 Zn1 O4 C52 173.3(7) . . . . ?
Nd1 Zn1 O4 C52 -1.9(8) 2_656 . . . ?
Nd1 Zn1 O4 C52 -177.8(8) . . . . ?
O4 Zn1 O4 Nd1 -135.2(2) 2_656 . . . ?
O2 Zn1 O4 Nd1 118.18(19) 2_656 . . . ?
O2 Zn1 O4 Nd1 -8.91(19) . . . . ?
Nd1 Zn1 O4 Nd1 175.94(4) 2_656 . . . ?
O3 Nd1 O4 C52' -44.6(9) . . . . ?
O1 Nd1 O4 C52' 64.6(9) . . . . ?
O2 Nd1 O4 C52' -144.7(9) . . . . ?
N1 Nd1 O4 C52' 148.2(8) . . . . ?
N2 Nd1 O4 C52' -134.9(8) . . . . ?
Zn1 Nd1 O4 C52' -152.5(9) . . . . ?
O3 Nd1 O4 C52 -75.5(11) . . . . ?
O1 Nd1 O4 C52 33.6(11) . . . . ?
O2 Nd1 O4 C52 -175.7(11) . . . . ?
N1 Nd1 O4 C52 117.2(11) . . . . ?
N2 Nd1 O4 C52 -165.8(11) . . . . ?
Zn1 Nd1 O4 C52 176.6(12) . . . . ?
O3 Nd1 O4 Zn1 107.9(2) . . . . ?
O1 Nd1 O4 Zn1 -142.96(18) . . . . ?
O2 Nd1 O4 Zn1 7.73(16) . . . . ?
N1 Nd1 O4 Zn1 -59.4(2) . . . . ?
N2 Nd1 O4 Zn1 17.6(4) . . . . ?
O3 Nd1 N1 C1 -2.3(5) . . . . ?
O1 Nd1 N1 C1 -88.9(4) . . . . ?
O4 Nd1 N1 C1 158.2(3) . . . . ?
O2 Nd1 N1 C1 97.0(4) . . . . ?
N2 Nd1 N1 C1 14.3(3) . . . . ?
Zn1 Nd1 N1 C1 129.5(4) . . . . ?
O3 Nd1 N1 C22 -123.8(4) . . . . ?
O1 Nd1 N1 C22 149.6(4) . . . . ?
O4 Nd1 N1 C22 36.8(4) . . . . ?
O2 Nd1 N1 C22 -24.5(3) . . . . ?
N2 Nd1 N1 C22 -107.2(3) . . . . ?
Zn1 Nd1 N1 C22 8.0(3) . . . . ?
O3 Nd1 N1 C7 123.5(4) . . . . ?
O1 Nd1 N1 C7 36.9(3) . . . . ?
O4 Nd1 N1 C7 -76.0(4) . . . . ?
O2 Nd1 N1 C7 -137.2(4) . . . . ?
N2 Nd1 N1 C7 140.1(4) . . . . ?
Zn1 Nd1 N1 C7 -104.7(3) . . . . ?
O3 Nd1 N2 C2 158.7(4) . . . . ?
O1 Nd1 N2 C2 60.6(4) . . . . ?
O4 Nd1 N2 C2 -101.9(4) . . . . ?
O2 Nd1 N2 C2 -92.5(4) . . . . ?
N1 Nd1 N2 C2 -10.6(4) . . . . ?
Zn1 Nd1 N2 C2 -91.3(4) . . . . ?
O3 Nd1 N2 C37 33.0(4) . . . . ?
O1 Nd1 N2 C37 -65.0(4) . . . . ?
O4 Nd1 N2 C37 132.5(4) . . . . ?
O2 Nd1 N2 C37 141.8(4) . . . . ?
N1 Nd1 N2 C37 -136.3(4) . . . . ?
Zn1 Nd1 N2 C37 143.1(3) . . . . ?
C22 N1 C1 C6 -70.8(7) . . . . ?
C7 N1 C1 C6 49.7(7) . . . . ?
Nd1 N1 C1 C6 170.7(4) . . . . ?
C22 N1 C1 C2 100.9(6) . . . . ?
C7 N1 C1 C2 -138.6(5) . . . . ?
Nd1 N1 C1 C2 -17.6(7) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
N1 C1 C2 C3 -170.7(5) . . . . ?
C6 C1 C2 N2 179.1(5) . . . . ?
N1 C1 C2 N2 7.3(8) . . . . ?
C37 N2 C2 C1 127.3(6) . . . . ?
Nd1 N2 C2 C1 6.5(7) . . . . ?
C37 N2 C2 C3 -54.7(8) . . . . ?
Nd1 N2 C2 C3 -175.5(4) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
N2 C2 C3 C4 -178.3(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C2 C1 C6 C5 -1.7(9) . . . . ?
N1 C1 C6 C5 170.0(6) . . . . ?
C4 C5 C6 C1 1.5(10) . . . . ?
C1 N1 C7 C8 51.6(7) . . . . ?
C22 N1 C7 C8 173.5(6) . . . . ?
Nd1 N1 C7 C8 -76.0(6) . . . . ?
N1 C7 C8 C13 -123.4(7) . . . . ?
N1 C7 C8 C9 63.2(8) . . . . ?
Nd1 O1 C9 C8 -26.2(10) . . . . ?
Nd1 O1 C9 C10 155.5(5) . . . . ?
C13 C8 C9 O1 -178.5(6) . . . . ?
C7 C8 C9 O1 -5.1(9) . . . . ?
C13 C8 C9 C10 -0.1(10) . . . . ?
C7 C8 C9 C10 173.3(6) . . . . ?
O1 C9 C10 C11 177.4(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
O1 C9 C10 C14 -0.7(10) . . . . ?
C8 C9 C10 C14 -179.0(6) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C14 C10 C11 C12 179.1(7) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C10 C11 C12 C18 -176.0(8) . . . . ?
C11 C12 C13 C8 -1.0(12) . . . . ?
C18 C12 C13 C8 174.7(8) . . . . ?
C9 C8 C13 C12 1.1(11) . . . . ?
C7 C8 C13 C12 -172.3(7) . . . . ?
C11 C10 C14 C15 -1.1(10) . . . . ?
C9 C10 C14 C15 176.9(7) . . . . ?
C11 C10 C14 C16 -120.3(8) . . . . ?
C9 C10 C14 C16 57.8(9) . . . . ?
C11 C10 C14 C17 119.5(8) . . . . ?
C9 C10 C14 C17 -62.4(9) . . . . ?
C13 C12 C18 C19 132.8(10) . . . . ?
C11 C12 C18 C19 -51.5(12) . . . . ?
C13 C12 C18 C20 12.5(14) . . . . ?
C11 C12 C18 C20 -171.8(10) . . . . ?
C13 C12 C18 C21 -108.3(10) . . . . ?
C11 C12 C18 C21 67.4(11) . . . . ?
C1 N1 C22 C23 -48.4(6) . . . . ?
C7 N1 C22 C23 -172.4(5) . . . . ?
Nd1 N1 C22 C23 77.2(5) . . . . ?
N1 C22 C23 C28 103.2(6) . . . . ?
N1 C22 C23 C24 -74.5(7) . . . . ?
Zn1 O2 C24 C25 102.2(6) . . . . ?
Nd1 O2 C24 C25 -118.8(5) . . . . ?
Zn1 O2 C24 C23 -81.1(6) . . . . ?
Nd1 O2 C24 C23 57.9(6) . . . . ?
C28 C23 C24 O2 177.4(5) . . . . ?
C22 C23 C24 O2 -4.9(8) . . . . ?
C28 C23 C24 C25 -5.8(9) . . . . ?
C22 C23 C24 C25 172.0(5) . . . . ?
O2 C24 C25 C26 -176.4(6) . . . . ?
C23 C24 C25 C26 7.0(9) . . . . ?
O2 C24 C25 C29 -1.9(10) . . . . ?
C23 C24 C25 C29 -178.5(7) . . . . ?
C24 C25 C26 C27 -4.5(10) . . . . ?
C29 C25 C26 C27 -179.3(7) . . . . ?
C25 C26 C27 C28 0.4(10) . . . . ?
C25 C26 C27 C33 177.8(8) . . . . ?
C24 C23 C28 C27 1.4(9) . . . . ?
C22 C23 C28 C27 -176.3(6) . . . . ?
C26 C27 C28 C23 1.3(9) . . . . ?
C33 C27 C28 C23 -176.2(7) . . . . ?
C26 C25 C29 C32 101.9(9) . . . . ?
C24 C25 C29 C32 -72.5(10) . . . . ?
C26 C25 C29 C30 -15.6(11) . . . . ?
C24 C25 C29 C30 170.1(7) . . . . ?
C26 C25 C29 C31 -137.1(8) . . . . ?
C24 C25 C29 C31 48.6(11) . . . . ?
C26 C27 C33 C34 8.0(13) . . . . ?
C28 C27 C33 C34 -174.6(8) . . . . ?
C26 C27 C33 C35 -114.8(9) . . . . ?
C28 C27 C33 C35 62.6(11) . . . . ?
C26 C27 C33 C36 124.7(8) . . . . ?
C28 C27 C33 C36 -58.0(10) . . . . ?
C2 N2 C37 C38 158.1(6) . . . . ?
Nd1 N2 C37 C38 -75.4(6) . . . . ?
N2 C37 C38 C43 -113.2(8) . . . . ?
N2 C37 C38 C39 67.4(8) . . . . ?
Nd1 O3 C39 C40 140.3(6) . . . . ?
Nd1 O3 C39 C38 -37.9(10) . . . . ?
C43 C38 C39 O3 176.0(7) . . . . ?
C37 C38 C39 O3 -4.6(9) . . . . ?
C43 C38 C39 C40 -2.3(10) . . . . ?
C37 C38 C39 C40 177.2(6) . . . . ?
O3 C39 C40 C41 -177.0(7) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
O3 C39 C40 C44 4.9(10) . . . . ?
C38 C39 C40 C44 -176.9(6) . . . . ?
C39 C40 C41 C42 1.2(13) . . . . ?
C44 C40 C41 C42 179.3(8) . . . . ?
C40 C41 C42 C43 -2.4(14) . . . . ?
C40 C41 C42 C48' -167.7(10) . . . . ?
C40 C41 C42 C48 166.3(11) . . . . ?
C39 C38 C43 C42 1.1(13) . . . . ?
C37 C38 C43 C42 -178.3(8) . . . . ?
C41 C42 C43 C38 1.2(14) . . . . ?
C48' C42 C43 C38 165.7(11) . . . . ?
C48 C42 C43 C38 -167.9(10) . . . . ?
C41 C40 C44 C45 0.8(11) . . . . ?
C39 C40 C44 C45 178.8(7) . . . . ?
C41 C40 C44 C46 -120.1(8) . . . . ?
C39 C40 C44 C46 57.9(9) . . . . ?
C41 C40 C44 C47 117.6(8) . . . . ?
C39 C40 C44 C47 -64.4(9) . . . . ?
C41 C42 C48 C50 17(2) . . . . ?
C43 C42 C48 C50 -174.6(13) . . . . ?
C48' C42 C48 C50 -68(3) . . . . ?
C41 C42 C48 C51 -101.3(16) . . . . ?
C43 C42 C48 C51 67.1(17) . . . . ?
C48' C42 C48 C51 174(4) . . . . ?
C41 C42 C48 C49 138.9(13) . . . . ?
C43 C42 C48 C49 -52.7(16) . . . . ?
C48' C42 C48 C49 54(2) . . . . ?
C41 C42 C48' C51' 53.6(18) . . . . ?
C43 C42 C48' C51' -110.7(16) . . . . ?
C48 C42 C48' C51' 162(4) . . . . ?
C41 C42 C48' C49' -171.7(13) . . . . ?
C43 C42 C48' C49' 24(2) . . . . ?
C48 C42 C48' C49' -63(3) . . . . ?
C41 C42 C48' C50' -61.9(16) . . . . ?
C43 C42 C48' C50' 133.8(14) . . . . ?
C48 C42 C48' C50' 47(2) . . . . ?
C52' O4 C52 C53 -73(2) . . . . ?
Zn1 O4 C52 C53 -179.3(7) . . . . ?
Nd1 O4 C52 C53 4.3(17) . . . . ?
C52 O4 C52' C53 74(2) . . . . ?
Zn1 O4 C52' C53 158.9(7) . . . . ?
Nd1 O4 C52' C53 -51.7(14) . . . . ?
O4 C52 C53 C54' -174.1(11) . . . . ?
O4 C52 C53 C54 -130.3(11) . . . . ?
O4 C52 C53 C58 48.8(17) . . . . ?
O4 C52 C53 C58' -55.6(14) . . . . ?
O4 C52 C53 C52' 71.1(19) . . . . ?
O4 C52' C53 C54' -151.7(11) . . . . ?
O4 C52' C53 C54 -103.6(14) . . . . ?
O4 C52' C53 C58 85.5(13) . . . . ?
O4 C52' C53 C58' -14.1(17) . . . . ?
O4 C52' C53 C52 -76(2) . . . . ?
C54' C53 C54 C55 -81.8(18) . . . . ?
C58 C53 C54 C55 1.0(15) . . . . ?
C58' C53 C54 C55 78.0(13) . . . . ?
C52 C53 C54 C55 -179.8(11) . . . . ?
C52' C53 C54 C55 -169.1(12) . . . . ?
C54 C53 C54' C55' 35.1(17) . . . . ?
C58 C53 C54' C55' -79.7(16) . . . . ?
C58' C53 C54' C55' 15.4(15) . . . . ?
C52 C53 C54' C55' 135.2(13) . . . . ?
C52' C53 C54' C55' 158.2(12) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C53 C54' C55' C56' 4(2) . . . . ?
C54 C55 C56 C57 -4(3) . . . . ?
C54' C55' C56' C57' -16(3) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
C55' C56' C57' C58' 6(3) . . . . ?
C55' C56' C57' C57' -134(2) . . . 5_667 ?
C56 C57 C58 C53 0(3) . . . . ?
C54' C53 C58 C57 40(2) . . . . ?
C54 C53 C58 C57 -2(3) . . . . ?
C58' C53 C58 C57 -68(2) . . . . ?
C52 C53 C58 C57 178.8(17) . . . . ?
C52' C53 C58 C57 170.4(19) . . . . ?
C56' C57' C58' C53 15(3) . . . . ?
C57' C57' C58' C53 134(2) 5_667 . . . ?
C54' C53 C58' C57' -24(2) . . . . ?
C54 C53 C58' C57' -38(2) . . . . ?
C58 C53 C58' C57' 84(2) . . . . ?
C52 C53 C58' C57' -146.6(19) . . . . ?
C52' C53 C58' C57' -166.8(17) . . . . ?
C62 O5 C59 C60 4(4) . . . . ?
C62' O5' C59' C60' -3(4) . . . . ?
O5 C59 C60 C61 -5(4) . . . . ?
O5' C59' C60' C61' 11(4) . . . . ?
C59 C60 C61 C62 4(5) . . . . ?
C59' C60' C61' C62' -13(5) . . . . ?
C59 O5 C62 C61 -2(4) . . . . ?
C60 C61 C62 O5 -1(5) . . . . ?
C60' C61' C62' O5' 10(4) . . . . ?
C59' O5' C62' C61' -4(4) . . . . ?
C68 C63 C64 C65 -20(41) 2_656 . . . ?
C63 C64 C65 C65 -29(24) . . . 2_656 ?
C63 C64 C65 C66 -6(17) . . . . ?
C65 C65 C66 C64 -23(8) 2_656 . . 2_656 ?
C64 C65 C66 C64 -178.7(16) . . . 2_656 ?
C65 C65 C66 C67 180.00(2) 2_656 . . . ?
C64 C65 C66 C67 24(9) . . . . ?
C64 C65 C66 C65 -156(9) . . . 2_656 ?
C64 C66 C67 C68 -7(5) 2_656 . . . ?
C65 C66 C67 C68 152(8) . . . . ?
C65 C66 C67 C68 -28(8) 2_656 . . . ?
C64 C66 C67 C68 173(5) 2_656 . . 2_656 ?
C65 C66 C67 C68 -28(8) . . . 2_656 ?
C65 C66 C67 C68 152(8) 2_656 . . 2_656 ?
C64 C66 C67 C63 -8(5) 2_656 . . 2_656 ?
C65 C66 C67 C63 152(7) . . . 2_656 ?
C65 C66 C67 C63 -28(7) 2_656 . . 2_656 ?
C68 C67 C68 C63 179(10) 2_656 . . 2_656 ?
C66 C67 C68 C63 -1(10) . . . 2_656 ?
C69 C70 C71 C72 153(12) . . . . ?
C69' C70' C71' C72' -91(18) . . . . ?
C70 C71 C72 C73 17(7) . . . . ?
C70' C71' C72' C73' -27(17) . . . . ?
C71 C72 C73 C74 1(6) . . . . ?
C71' C72' C73' C74' 2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.063
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.124
