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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1448498'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H64 N2 Nd2 O12'
_chemical_formula_weight         1533.81

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

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

_cell_length_a                   10.398(2)
_cell_length_b                   15.380(3)
_cell_length_c                   21.470(4)
_cell_angle_alpha                100.71(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                98.85(3)
_cell_volume                     3329.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10541
_cell_measurement_theta_min      1.9847
_cell_measurement_theta_max      29.1357

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34727
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11762
_reflns_number_gt                9900
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11762
_refine_ls_number_parameters     867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.640731(17) 0.397077(12) 0.188305(8) 0.01325(6) Uani 1 1 d . . .
Nd2 Nd 0.820731(17) 0.607932(12) 0.316032(8) 0.01339(6) Uani 1 1 d . . .
O1 O 0.6184(2) 0.54073(15) 0.25538(11) 0.0146(5) Uani 1 1 d . . .
O2 O 0.8447(2) 0.46315(15) 0.25108(11) 0.0161(5) Uani 1 1 d . . .
O3 O 0.6087(2) 0.33736(16) 0.07719(11) 0.0189(5) Uani 1 1 d . . .
O4 O 0.7269(2) 0.26004(16) 0.16588(11) 0.0207(6) Uani 1 1 d . . .
O5 O 0.4485(2) 0.28311(16) 0.17540(11) 0.0182(5) Uani 1 1 d . . .
O6 O 0.5907(2) 0.35333(16) 0.28963(11) 0.0178(5) Uani 1 1 d . . .
O7 O 0.7391(2) 0.74559(15) 0.32228(11) 0.0189(5) Uani 1 1 d . . .
O8 O 0.8338(2) 0.67911(16) 0.42531(11) 0.0185(5) Uani 1 1 d . . .
O9 O 0.8879(2) 0.64720(16) 0.21371(11) 0.0190(5) Uani 1 1 d . . .
O10 O 1.0147(2) 0.72038(16) 0.33191(11) 0.0171(5) Uani 1 1 d . . .
O11 O 0.7724(3) 0.50271(17) 0.12722(12) 0.0267(6) Uani 1 1 d . . .
H11 H 0.7779 0.5645 0.1451 0.032 Uiso 1 1 calc R . .
O12 O 0.6931(3) 0.50152(17) 0.37816(12) 0.0256(6) Uani 1 1 d . . .
H12 H 0.6949 0.4400 0.3616 0.031 Uiso 1 1 calc R . .
N1 N 0.4430(3) 0.46772(19) 0.15811(14) 0.0161(6) Uani 1 1 d . . .
N2 N 1.0041(3) 0.5329(2) 0.35545(14) 0.0200(7) Uani 1 1 d . . .
C1 C 0.3615(3) 0.4368(2) 0.10842(17) 0.0211(8) Uani 1 1 d . . .
H1 H 0.3843 0.3914 0.0761 0.025 Uiso 1 1 calc R . .
C2 C 0.2421(4) 0.4673(3) 0.10050(18) 0.0234(9) Uani 1 1 d . . .
H2 H 0.1882 0.4450 0.0629 0.028 Uiso 1 1 calc R . .
C3 C 0.2057(4) 0.5294(2) 0.14785(18) 0.0227(8) Uani 1 1 d . . .
H3 H 0.1249 0.5499 0.1439 0.027 Uiso 1 1 calc R . .
C4 C 0.2882(3) 0.5632(2) 0.20287(17) 0.0182(8) Uani 1 1 d . . .
C5 C 0.2561(3) 0.6276(2) 0.25401(18) 0.0226(8) Uani 1 1 d . . .
H5 H 0.1753 0.6490 0.2530 0.027 Uiso 1 1 calc R . .
C6 C 0.3430(4) 0.6582(2) 0.30473(17) 0.0223(8) Uani 1 1 d . . .
H6 H 0.3211 0.7004 0.3395 0.027 Uiso 1 1 calc R . .
C7 C 0.4648(3) 0.6287(2) 0.30670(17) 0.0191(8) Uani 1 1 d . . .
H7 H 0.5228 0.6513 0.3428 0.023 Uiso 1 1 calc R . .
C8 C 0.5016(3) 0.5678(2) 0.25737(16) 0.0142(7) Uani 1 1 d . . .
C9 C 0.4092(3) 0.5320(2) 0.20514(16) 0.0153(7) Uani 1 1 d . . .
C10 C 1.0781(4) 0.5636(3) 0.4084(2) 0.0300(10) Uani 1 1 d . . .
H10 H 1.0511 0.6085 0.4397 0.036 Uiso 1 1 calc R . .
C11 C 1.1950(4) 0.5324(3) 0.4202(2) 0.0352(11) Uani 1 1 d . . .
H11A H 1.2432 0.5537 0.4596 0.042 Uiso 1 1 calc R . .
C12 C 1.2379(4) 0.4717(3) 0.3747(2) 0.0335(11) Uani 1 1 d . . .
H12A H 1.3184 0.4521 0.3816 0.040 Uiso 1 1 calc R . .
C13 C 1.1642(4) 0.4375(3) 0.31705(19) 0.0255(9) Uani 1 1 d . . .
C14 C 1.2030(4) 0.3742(3) 0.2677(2) 0.0292(10) Uani 1 1 d . . .
H14 H 1.2835 0.3532 0.2716 0.035 Uiso 1 1 calc R . .
C15 C 1.1231(4) 0.3435(3) 0.2143(2) 0.0277(9) Uani 1 1 d . . .
H15 H 1.1492 0.3013 0.1808 0.033 Uiso 1 1 calc R . .
C16 C 1.0029(3) 0.3732(2) 0.20772(18) 0.0221(8) Uani 1 1 d . . .
H16 H 0.9500 0.3503 0.1699 0.026 Uiso 1 1 calc R . .
C17 C 0.9601(3) 0.4343(2) 0.25460(17) 0.0174(8) Uani 1 1 d . . .
C18 C 1.0445(3) 0.4685(2) 0.30997(17) 0.0178(8) Uani 1 1 d . . .
C19 C 0.5310(4) 0.3310(3) -0.04574(18) 0.0254(9) Uani 1 1 d . . .
H19 H 0.5321 0.3843 -0.0150 0.030 Uiso 1 1 calc R . .
C20 C 0.4955(4) 0.3304(3) -0.10812(18) 0.0271(9) Uani 1 1 d . . .
H20 H 0.4722 0.3828 -0.1198 0.032 Uiso 1 1 calc R . .
C21 C 0.4938(4) 0.2537(3) -0.15377(19) 0.0311(10) Uani 1 1 d . . .
H21 H 0.4701 0.2531 -0.1968 0.037 Uiso 1 1 calc R . .
C22 C 0.5269(4) 0.1780(3) -0.1358(2) 0.0367(11) Uani 1 1 d . . .
H22 H 0.5264 0.1252 -0.1670 0.044 Uiso 1 1 calc R . .
C23 C 0.5609(4) 0.1779(3) -0.07279(18) 0.0296(10) Uani 1 1 d . . .
H23 H 0.5815 0.1249 -0.0611 0.035 Uiso 1 1 calc R . .
C24 C 0.5650(3) 0.2557(3) -0.02667(17) 0.0200(8) Uani 1 1 d . . .
C25 C 0.6081(3) 0.2612(2) 0.04163(17) 0.0184(8) Uani 1 1 d . . .
C26 C 0.6508(4) 0.1888(2) 0.06139(17) 0.0216(8) Uani 1 1 d . . .
H26 H 0.6381 0.1330 0.0325 0.026 Uiso 1 1 calc R . .
C27 C 0.7113(3) 0.1927(2) 0.12095(17) 0.0204(8) Uani 1 1 d . . .
C28 C 0.7713(4) 0.1132(2) 0.13166(18) 0.0243(9) Uani 1 1 d . . .
C29 C 0.7250(4) 0.0259(3) 0.09960(18) 0.0303(10) Uani 1 1 d . . .
H29 H 0.6508 0.0149 0.0710 0.036 Uiso 1 1 calc R . .
C30 C 0.7862(4) -0.0446(3) 0.1093(2) 0.0355(10) Uani 1 1 d . . .
H30 H 0.7531 -0.1038 0.0877 0.043 Uiso 1 1 calc R . .
C31 C 0.8949(4) -0.0293(3) 0.1500(2) 0.0390(11) Uani 1 1 d . . .
H31 H 0.9381 -0.0776 0.1557 0.047 Uiso 1 1 calc R . .
C32 C 0.9409(4) 0.0570(3) 0.1826(2) 0.0376(11) Uani 1 1 d . . .
H32 H 1.0158 0.0678 0.2107 0.045 Uiso 1 1 calc R . .
C33 C 0.8777(4) 0.1275(3) 0.1743(2) 0.0303(10) Uani 1 1 d . . .
H33 H 0.9077 0.1861 0.1980 0.036 Uiso 1 1 calc R . .
C34 C 0.2727(4) 0.1480(3) 0.10417(18) 0.0255(9) Uani 1 1 d . . .
H34 H 0.2851 0.2054 0.0926 0.031 Uiso 1 1 calc R . .
C35 C 0.1995(4) 0.0755(3) 0.0637(2) 0.0326(10) Uani 1 1 d . . .
H35 H 0.1598 0.0836 0.0254 0.039 Uiso 1 1 calc R . .
C36 C 0.1846(4) -0.0086(3) 0.0793(2) 0.0331(10) Uani 1 1 d . . .
H36 H 0.1356 -0.0585 0.0514 0.040 Uiso 1 1 calc R . .
C37 C 0.2412(4) -0.0198(3) 0.1352(2) 0.0319(10) Uani 1 1 d . . .
H37 H 0.2313 -0.0777 0.1457 0.038 Uiso 1 1 calc R . .
C38 C 0.3127(4) 0.0527(3) 0.17668(19) 0.0256(9) Uani 1 1 d . . .
H38 H 0.3509 0.0444 0.2153 0.031 Uiso 1 1 calc R . .
C39 C 0.3277(3) 0.1378(2) 0.16105(17) 0.0195(8) Uani 1 1 d . . .
C40 C 0.4090(3) 0.2180(2) 0.20194(17) 0.0180(8) Uani 1 1 d . . .
C41 C 0.4383(3) 0.2179(2) 0.26673(17) 0.0166(7) Uani 1 1 d . . .
H41 H 0.3971 0.1689 0.2841 0.020 Uiso 1 1 calc R . .
C42 C 0.5231(3) 0.2845(2) 0.30618(16) 0.0159(8) Uani 1 1 d . . .
C43 C 0.5432(3) 0.2754(2) 0.37361(17) 0.0174(8) Uani 1 1 d . . .
C44 C 0.4393(3) 0.2591(2) 0.41211(17) 0.0212(8) Uani 1 1 d . . .
H44 H 0.3523 0.2536 0.3956 0.025 Uiso 1 1 calc R . .
C45 C 0.4621(4) 0.2508(3) 0.47424(18) 0.0275(9) Uani 1 1 d . . .
H45 H 0.3908 0.2413 0.5004 0.033 Uiso 1 1 calc R . .
C46 C 0.5884(4) 0.2562(3) 0.49871(18) 0.0288(9) Uani 1 1 d . . .
H46 H 0.6034 0.2499 0.5413 0.035 Uiso 1 1 calc R . .
C47 C 0.6927(4) 0.2709(3) 0.46042(19) 0.0274(9) Uani 1 1 d . . .
H47 H 0.7792 0.2734 0.4767 0.033 Uiso 1 1 calc R . .
C48 C 0.6712(3) 0.2819(2) 0.39858(17) 0.0215(8) Uani 1 1 d . . .
H48 H 0.7430 0.2939 0.3731 0.026 Uiso 1 1 calc R . .
C49 C 0.7086(4) 0.9089(3) 0.28276(18) 0.0243(9) Uani 1 1 d . . .
H49 H 0.7437 0.8671 0.2521 0.029 Uiso 1 1 calc R . .
C50 C 0.6693(4) 0.9837(3) 0.26557(19) 0.0297(9) Uani 1 1 d . . .
H50 H 0.6801 0.9940 0.2236 0.036 Uiso 1 1 calc R . .
C51 C 0.6145(4) 1.0432(3) 0.30951(19) 0.0308(10) Uani 1 1 d . . .
H51 H 0.5879 1.0946 0.2978 0.037 Uiso 1 1 calc R . .
C52 C 0.5985(4) 1.0275(3) 0.3707(2) 0.0321(10) Uani 1 1 d . . .
H52 H 0.5586 1.0674 0.4006 0.039 Uiso 1 1 calc R . .
C53 C 0.6403(4) 0.9542(3) 0.38837(19) 0.0280(9) Uani 1 1 d . . .
H53 H 0.6302 0.9446 0.4306 0.034 Uiso 1 1 calc R . .
C54 C 0.6968(3) 0.8946(2) 0.34527(18) 0.0202(8) Uani 1 1 d . . .
C55 C 0.7488(3) 0.8169(2) 0.36393(17) 0.0168(8) Uani 1 1 d . . .
C56 C 0.8087(3) 0.8293(2) 0.42466(16) 0.0178(8) Uani 1 1 d . . .
H56 H 0.8213 0.8881 0.4496 0.021 Uiso 1 1 calc R . .
C57 C 0.8516(3) 0.7617(2) 0.45167(16) 0.0183(8) Uani 1 1 d . . .
C58 C 0.9203(3) 0.7859(2) 0.51623(16) 0.0185(8) Uani 1 1 d . . .
C59 C 0.9857(4) 0.8726(3) 0.54071(18) 0.0272(9) Uani 1 1 d . . .
H59 H 0.9871 0.9180 0.5161 0.033 Uiso 1 1 calc R . .
C60 C 1.0482(4) 0.8928(3) 0.6002(2) 0.0361(11) Uani 1 1 d . . .
H60 H 1.0926 0.9518 0.6161 0.043 Uiso 1 1 calc R . .
C61 C 1.0464(4) 0.8274(3) 0.63675(19) 0.0331(10) Uani 1 1 d . . .
H61 H 1.0887 0.8414 0.6778 0.040 Uiso 1 1 calc R . .
C62 C 0.9822(4) 0.7410(3) 0.61281(19) 0.0318(10) Uani 1 1 d . . .
H62 H 0.9804 0.6959 0.6378 0.038 Uiso 1 1 calc R . .
C63 C 0.9211(4) 0.7204(3) 0.55305(18) 0.0241(9) Uani 1 1 d . . .
H63 H 0.8791 0.6609 0.5368 0.029 Uiso 1 1 calc R . .
C64 C 0.8389(4) 0.7170(2) 0.09686(17) 0.0223(8) Uani 1 1 d . . .
H64 H 0.7598 0.7076 0.1178 0.027 Uiso 1 1 calc R . .
C65 C 0.8364(4) 0.7255(3) 0.03371(19) 0.0292(9) Uani 1 1 d . . .
H65 H 0.7553 0.7231 0.0117 0.035 Uiso 1 1 calc R . .
C66 C 0.9511(4) 0.7376(3) 0.00232(19) 0.0298(10) Uani 1 1 d . . .
H66 H 0.9486 0.7435 -0.0409 0.036 Uiso 1 1 calc R . .
C67 C 1.0692(4) 0.7409(3) 0.03425(18) 0.0298(9) Uani 1 1 d . . .
H67 H 1.1479 0.7475 0.0126 0.036 Uiso 1 1 calc R . .
C68 C 1.0729(4) 0.7344(2) 0.09825(17) 0.0229(8) Uani 1 1 d . . .
H68 H 1.1543 0.7383 0.1204 0.028 Uiso 1 1 calc R . .
C69 C 0.9582(3) 0.7223(2) 0.12971(17) 0.0170(8) Uani 1 1 d . . .
C70 C 0.9588(3) 0.7158(2) 0.19885(16) 0.0165(8) Uani 1 1 d . . .
C71 C 1.0359(3) 0.7845(2) 0.24041(17) 0.0185(8) Uani 1 1 d . . .
H71 H 1.0766 0.8346 0.2241 0.022 Uiso 1 1 calc R . .
C72 C 1.0581(3) 0.7848(2) 0.30553(17) 0.0158(7) Uani 1 1 d . . .
C73 C 1.1411(3) 0.8648(2) 0.34649(17) 0.0190(8) Uani 1 1 d . . .
C74 C 1.1677(4) 0.9476(3) 0.32855(19) 0.0304(10) Uani 1 1 d . . .
H74 H 1.1357 0.9548 0.2884 0.036 Uiso 1 1 calc R . .
C75 C 1.2411(5) 1.0200(3) 0.3692(2) 0.0406(11) Uani 1 1 d . . .
H75 H 1.2591 1.0766 0.3568 0.049 Uiso 1 1 calc R . .
C76 C 1.2878(4) 1.0095(3) 0.4274(2) 0.0352(11) Uani 1 1 d . . .
H76 H 1.3387 1.0589 0.4549 0.042 Uiso 1 1 calc R . .
C77 C 1.2608(4) 0.9274(3) 0.44598(19) 0.0304(10) Uani 1 1 d . . .
H77 H 1.2934 0.9205 0.4861 0.036 Uiso 1 1 calc R . .
C78 C 1.1862(4) 0.8554(3) 0.40588(18) 0.0250(9) Uani 1 1 d . . .
H78 H 1.1659 0.7994 0.4191 0.030 Uiso 1 1 calc R . .
C79 C 0.8393(5) 0.4844(3) 0.0706(2) 0.0400(11) Uani 1 1 d . . .
H79A H 0.9091 0.4506 0.0776 0.060 Uiso 1 1 calc R . .
H79B H 0.8768 0.5409 0.0585 0.060 Uiso 1 1 calc R . .
H79C H 0.7781 0.4489 0.0366 0.060 Uiso 1 1 calc R . .
C80 C 0.6198(4) 0.5163(3) 0.43278(19) 0.0300(9) Uani 1 1 d . . .
H80A H 0.6710 0.5619 0.4657 0.045 Uiso 1 1 calc R . .
H80B H 0.5985 0.4602 0.4486 0.045 Uiso 1 1 calc R . .
H80C H 0.5391 0.5369 0.4219 0.045 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 O4 2.387(2) . ?
Nd1 O3 2.388(2) . ?
Nd1 O5 2.421(2) . ?
Nd1 O6 2.437(2) . ?
Nd1 O1 2.449(2) . ?
Nd1 O2 2.461(2) . ?
Nd1 O11 2.533(3) . ?
Nd1 N1 2.593(3) . ?
Nd1 Nd2 4.0192(16) . ?
Nd2 O7 2.382(2) . ?
Nd2 O8 2.389(2) . ?
Nd2 O10 2.419(2) . ?
Nd2 O1 2.430(2) . ?
Nd2 O2 2.449(2) . ?
Nd2 O9 2.471(2) . ?
Nd2 O12 2.537(3) . ?
Nd2 N2 2.580(3) . ?
O1 C8 1.342(4) . ?
O2 C17 1.347(4) . ?
O3 C25 1.272(4) . ?
O4 C27 1.265(4) . ?
O5 C40 1.261(4) . ?
O6 C42 1.289(4) . ?
O7 C55 1.269(4) . ?
O8 C57 1.274(4) . ?
O9 C70 1.286(4) . ?
O10 C72 1.261(4) . ?
O11 C79 1.417(5) . ?
O11 H11 0.9500 . ?
O12 C80 1.414(4) . ?
O12 H12 0.9500 . ?
N1 C1 1.316(4) . ?
N1 C9 1.368(4) . ?
N2 C10 1.327(5) . ?
N2 C18 1.378(5) . ?
C1 C2 1.411(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.417(5) . ?
C4 C5 1.417(5) . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(5) . ?
C10 C11 1.408(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.411(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.410(6) . ?
C13 C18 1.414(5) . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(5) . ?
C19 C20 1.380(5) . ?
C19 C24 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.507(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.400(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.507(5) . ?
C28 C33 1.385(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.383(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.501(5) . ?
C40 C41 1.418(5) . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.494(5) . ?
C43 C44 1.394(5) . ?
C43 C48 1.407(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 C54 1.405(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.500(5) . ?
C55 C56 1.400(5) . ?
C56 C57 1.405(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.502(5) . ?
C58 C63 1.393(5) . ?
C58 C59 1.400(5) . ?
C59 C60 1.381(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.386(5) . ?
C64 C69 1.397(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.396(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.506(5) . ?
C70 C71 1.384(5) . ?
C71 C72 1.411(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.507(5) . ?
C73 C74 1.387(5) . ?
C73 C78 1.390(5) . ?
C74 C75 1.391(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.377(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O4 Nd1 O3 71.29(9) . . ?
O4 Nd1 O5 76.48(8) . . ?
O3 Nd1 O5 73.53(9) . . ?
O4 Nd1 O6 84.34(9) . . ?
O3 Nd1 O6 139.78(8) . . ?
O5 Nd1 O6 69.87(8) . . ?
O4 Nd1 O1 152.91(8) . . ?
O3 Nd1 O1 134.27(8) . . ?
O5 Nd1 O1 115.47(8) . . ?
O6 Nd1 O1 78.08(8) . . ?
O4 Nd1 O2 87.34(8) . . ?
O3 Nd1 O2 129.11(8) . . ?
O5 Nd1 O2 146.17(8) . . ?
O6 Nd1 O2 79.22(8) . . ?
O1 Nd1 O2 69.34(8) . . ?
O4 Nd1 O11 106.09(9) . . ?
O3 Nd1 O11 70.57(8) . . ?
O5 Nd1 O11 140.65(8) . . ?
O6 Nd1 O11 148.86(8) . . ?
O1 Nd1 O11 80.43(8) . . ?
O2 Nd1 O11 72.22(8) . . ?
O4 Nd1 N1 140.88(9) . . ?
O3 Nd1 N1 78.23(9) . . ?
O5 Nd1 N1 71.71(8) . . ?
O6 Nd1 N1 104.96(9) . . ?
O1 Nd1 N1 64.68(8) . . ?
O2 Nd1 N1 131.49(8) . . ?
O11 Nd1 N1 85.57(9) . . ?
O4 Nd1 Nd2 121.32(6) . . ?
O3 Nd1 Nd2 143.30(6) . . ?
O5 Nd1 Nd2 140.40(6) . . ?
O6 Nd1 Nd2 76.78(6) . . ?
O1 Nd1 Nd2 34.39(5) . . ?
O2 Nd1 Nd2 34.96(6) . . ?
O11 Nd1 Nd2 72.75(6) . . ?
N1 Nd1 Nd2 97.78(7) . . ?
O7 Nd2 O8 72.54(8) . . ?
O7 Nd2 O10 76.07(8) . . ?
O8 Nd2 O10 73.23(9) . . ?
O7 Nd2 O1 85.11(8) . . ?
O8 Nd2 O1 124.33(8) . . ?
O10 Nd2 O1 149.00(8) . . ?
O7 Nd2 O2 147.27(8) . . ?
O8 Nd2 O2 139.14(8) . . ?
O10 Nd2 O2 115.52(8) . . ?
O1 Nd2 O2 69.85(8) . . ?
O7 Nd2 O9 79.72(9) . . ?
O8 Nd2 O9 137.79(8) . . ?
O10 Nd2 O9 69.58(8) . . ?
O1 Nd2 O9 83.11(8) . . ?
O2 Nd2 O9 76.74(8) . . ?
O7 Nd2 O12 113.38(9) . . ?
O8 Nd2 O12 71.54(8) . . ?
O10 Nd2 O12 138.02(8) . . ?
O1 Nd2 O12 72.16(8) . . ?
O2 Nd2 O12 79.39(8) . . ?
O9 Nd2 O12 150.29(8) . . ?
O7 Nd2 N2 144.68(9) . . ?
O8 Nd2 N2 81.42(9) . . ?
O10 Nd2 N2 73.80(9) . . ?
O1 Nd2 N2 129.87(8) . . ?
O2 Nd2 N2 65.06(9) . . ?
O9 Nd2 N2 106.10(9) . . ?
O12 Nd2 N2 79.04(9) . . ?
O7 Nd2 Nd1 116.98(6) . . ?
O8 Nd2 Nd1 144.16(6) . . ?
O10 Nd2 Nd1 141.39(6) . . ?
O1 Nd2 Nd1 34.70(5) . . ?
O2 Nd2 Nd1 35.16(5) . . ?
O9 Nd2 Nd1 77.09(6) . . ?
O12 Nd2 Nd1 73.20(6) . . ?
N2 Nd2 Nd1 98.13(7) . . ?
C8 O1 Nd2 129.8(2) . . ?
C8 O1 Nd1 119.08(19) . . ?
Nd2 O1 Nd1 110.91(9) . . ?
C17 O2 Nd2 118.2(2) . . ?
C17 O2 Nd1 131.9(2) . . ?
Nd2 O2 Nd1 109.88(9) . . ?
C25 O3 Nd1 135.9(2) . . ?
C27 O4 Nd1 135.1(2) . . ?
C40 O5 Nd1 134.9(2) . . ?
C42 O6 Nd1 134.5(2) . . ?
C55 O7 Nd2 134.1(2) . . ?
C57 O8 Nd2 131.2(2) . . ?
C70 O9 Nd2 133.2(2) . . ?
C72 O10 Nd2 134.7(2) . . ?
C79 O11 Nd1 130.4(2) . . ?
C79 O11 H11 114.8 . . ?
Nd1 O11 H11 114.8 . . ?
C80 O12 Nd2 132.3(2) . . ?
C80 O12 H12 113.9 . . ?
Nd2 O12 H12 113.9 . . ?
C1 N1 C9 118.3(3) . . ?
C1 N1 Nd1 126.1(2) . . ?
C9 N1 Nd1 114.4(2) . . ?
C10 N2 C18 118.3(3) . . ?
C10 N2 Nd2 125.6(2) . . ?
C18 N2 Nd2 114.3(2) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 117.3(3) . . ?
C3 C4 C5 122.9(3) . . ?
C9 C4 C5 119.8(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O1 C8 C7 124.1(3) . . ?
O1 C8 C9 118.4(3) . . ?
C7 C8 C9 117.6(3) . . ?
N1 C9 C4 122.1(3) . . ?
N1 C9 C8 117.4(3) . . ?
C4 C9 C8 120.5(3) . . ?
N2 C10 C11 122.7(4) . . ?
N2 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 C18 119.5(3) . . ?
C12 C13 C18 117.1(4) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O2 C17 C16 123.9(3) . . ?
O2 C17 C18 119.0(3) . . ?
C16 C17 C18 117.1(3) . . ?
N2 C18 C13 122.0(3) . . ?
N2 C18 C17 116.9(3) . . ?
C13 C18 C17 121.1(3) . . ?
C20 C19 C24 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C24 C19 H19 119.1 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 117.9(3) . . ?
C19 C24 C25 119.4(3) . . ?
C23 C24 C25 122.7(3) . . ?
O3 C25 C26 124.3(3) . . ?
O3 C25 C24 114.8(3) . . ?
C26 C25 C24 120.8(3) . . ?
C25 C26 C27 124.4(3) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
O4 C27 C26 125.2(3) . . ?
O4 C27 C28 116.5(3) . . ?
C26 C27 C28 118.1(3) . . ?
C33 C28 C29 118.9(4) . . ?
C33 C28 C27 118.6(3) . . ?
C29 C28 C27 122.5(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C28 C33 C32 120.4(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C39 C34 C35 120.7(4) . . ?
C39 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C34 C39 C38 119.3(3) . . ?
C34 C39 C40 118.4(3) . . ?
C38 C39 C40 122.3(3) . . ?
O5 C40 C41 123.4(3) . . ?
O5 C40 C39 116.5(3) . . ?
C41 C40 C39 120.2(3) . . ?
C42 C41 C40 124.2(3) . . ?
C42 C41 H41 117.9 . . ?
C40 C41 H41 117.9 . . ?
O6 C42 C41 125.8(3) . . ?
O6 C42 C43 116.1(3) . . ?
C41 C42 C43 118.0(3) . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 C42 122.2(3) . . ?
C48 C43 C42 118.7(3) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C54 C49 H49 119.9 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.7(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 118.9(4) . . ?
C53 C54 C55 121.8(3) . . ?
C49 C54 C55 119.2(3) . . ?
O7 C55 C56 124.9(3) . . ?
O7 C55 C54 117.0(3) . . ?
C56 C55 C54 118.0(3) . . ?
C55 C56 C57 125.2(3) . . ?
C55 C56 H56 117.4 . . ?
C57 C56 H56 117.4 . . ?
O8 C57 C56 124.0(3) . . ?
O8 C57 C58 116.7(3) . . ?
C56 C57 C58 119.2(3) . . ?
C63 C58 C59 118.4(3) . . ?
C63 C58 C57 119.4(3) . . ?
C59 C58 C57 122.2(3) . . ?
C60 C59 C58 120.8(4) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 119.5(4) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C58 120.7(4) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C65 C64 C69 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C69 C64 H64 120.1 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.0(4) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C64 119.4(3) . . ?
C68 C69 C70 121.6(3) . . ?
C64 C69 C70 118.9(3) . . ?
O9 C70 C71 126.2(3) . . ?
O9 C70 C69 117.1(3) . . ?
C71 C70 C69 116.7(3) . . ?
C70 C71 C72 124.2(3) . . ?
C70 C71 H71 117.9 . . ?
C72 C71 H71 117.9 . . ?
O10 C72 C71 123.7(3) . . ?
O10 C72 C73 117.0(3) . . ?
C71 C72 C73 119.3(3) . . ?
C74 C73 C78 119.4(3) . . ?
C74 C73 C72 122.6(3) . . ?
C78 C73 C72 117.9(3) . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.3(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 119.9(4) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C77 C78 C73 120.2(4) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O12 C80 H80A 109.5 . . ?
O12 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O12 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
O4 Nd1 Nd2 O7 171.64(9) . . . . ?
O3 Nd1 Nd2 O7 70.81(12) . . . . ?
O5 Nd1 Nd2 O7 -80.53(11) . . . . ?
O6 Nd1 Nd2 O7 -113.53(9) . . . . ?
O1 Nd1 Nd2 O7 -25.39(12) . . . . ?
O2 Nd1 Nd2 O7 156.42(12) . . . . ?
O11 Nd1 Nd2 O7 72.97(10) . . . . ?
N1 Nd1 Nd2 O7 -9.91(9) . . . . ?
O4 Nd1 Nd2 O8 -90.90(12) . . . . ?
O3 Nd1 Nd2 O8 168.28(13) . . . . ?
O5 Nd1 Nd2 O8 16.94(13) . . . . ?
O6 Nd1 Nd2 O8 -16.07(11) . . . . ?
O1 Nd1 Nd2 O8 72.07(14) . . . . ?
O2 Nd1 Nd2 O8 -106.11(14) . . . . ?
O11 Nd1 Nd2 O8 170.43(12) . . . . ?
N1 Nd1 Nd2 O8 87.56(12) . . . . ?
O4 Nd1 Nd2 O10 69.84(12) . . . . ?
O3 Nd1 Nd2 O10 -30.99(13) . . . . ?
O5 Nd1 Nd2 O10 177.67(11) . . . . ?
O6 Nd1 Nd2 O10 144.67(11) . . . . ?
O1 Nd1 Nd2 O10 -127.19(13) . . . . ?
O2 Nd1 Nd2 O10 54.62(13) . . . . ?
O11 Nd1 Nd2 O10 -28.83(11) . . . . ?
N1 Nd1 Nd2 O10 -111.71(11) . . . . ?
O4 Nd1 Nd2 O1 -162.97(12) . . . . ?
O3 Nd1 Nd2 O1 96.20(14) . . . . ?
O5 Nd1 Nd2 O1 -55.13(13) . . . . ?
O6 Nd1 Nd2 O1 -88.14(12) . . . . ?
O2 Nd1 Nd2 O1 -178.18(13) . . . . ?
O11 Nd1 Nd2 O1 98.36(12) . . . . ?
N1 Nd1 Nd2 O1 15.48(12) . . . . ?
O4 Nd1 Nd2 O2 15.21(12) . . . . ?
O3 Nd1 Nd2 O2 -85.61(14) . . . . ?
O5 Nd1 Nd2 O2 123.05(13) . . . . ?
O6 Nd1 Nd2 O2 90.05(12) . . . . ?
O1 Nd1 Nd2 O2 178.18(13) . . . . ?
O11 Nd1 Nd2 O2 -83.46(12) . . . . ?
N1 Nd1 Nd2 O2 -166.33(12) . . . . ?
O4 Nd1 Nd2 O9 100.43(10) . . . . ?
O3 Nd1 Nd2 O9 -0.39(11) . . . . ?
O5 Nd1 Nd2 O9 -151.73(10) . . . . ?
O6 Nd1 Nd2 O9 175.26(8) . . . . ?
O1 Nd1 Nd2 O9 -96.60(11) . . . . ?
O2 Nd1 Nd2 O9 85.22(11) . . . . ?
O11 Nd1 Nd2 O9 1.76(9) . . . . ?
N1 Nd1 Nd2 O9 -81.11(9) . . . . ?
O4 Nd1 Nd2 O12 -80.22(10) . . . . ?
O3 Nd1 Nd2 O12 178.96(11) . . . . ?
O5 Nd1 Nd2 O12 27.62(11) . . . . ?
O6 Nd1 Nd2 O12 -5.38(9) . . . . ?
O1 Nd1 Nd2 O12 82.76(12) . . . . ?
O2 Nd1 Nd2 O12 -95.43(12) . . . . ?
O11 Nd1 Nd2 O12 -178.88(9) . . . . ?
N1 Nd1 Nd2 O12 98.24(9) . . . . ?
O4 Nd1 Nd2 N2 -4.32(10) . . . . ?
O3 Nd1 Nd2 N2 -105.15(12) . . . . ?
O5 Nd1 Nd2 N2 103.52(11) . . . . ?
O6 Nd1 Nd2 N2 70.51(9) . . . . ?
O1 Nd1 Nd2 N2 158.65(12) . . . . ?
O2 Nd1 Nd2 N2 -19.54(12) . . . . ?
O11 Nd1 Nd2 N2 -102.99(10) . . . . ?
N1 Nd1 Nd2 N2 174.13(9) . . . . ?
O7 Nd2 O1 C8 -27.5(3) . . . . ?
O8 Nd2 O1 C8 37.5(3) . . . . ?
O10 Nd2 O1 C8 -79.8(3) . . . . ?
O2 Nd2 O1 C8 173.9(3) . . . . ?
O9 Nd2 O1 C8 -107.7(3) . . . . ?
O12 Nd2 O1 C8 89.0(3) . . . . ?
N2 Nd2 O1 C8 147.0(2) . . . . ?
Nd1 Nd2 O1 C8 175.1(3) . . . . ?
O7 Nd2 O1 Nd1 157.45(10) . . . . ?
O8 Nd2 O1 Nd1 -137.58(9) . . . . ?
O10 Nd2 O1 Nd1 105.17(15) . . . . ?
O2 Nd2 O1 Nd1 -1.11(8) . . . . ?
O9 Nd2 O1 Nd1 77.24(10) . . . . ?
O12 Nd2 O1 Nd1 -86.07(10) . . . . ?
N2 Nd2 O1 Nd1 -28.01(15) . . . . ?
O4 Nd1 O1 C8 -142.3(2) . . . . ?
O3 Nd1 O1 C8 60.4(3) . . . . ?
O5 Nd1 O1 C8 -31.1(2) . . . . ?
O6 Nd1 O1 C8 -91.7(2) . . . . ?
O2 Nd1 O1 C8 -174.5(2) . . . . ?
O11 Nd1 O1 C8 111.0(2) . . . . ?
N1 Nd1 O1 C8 21.4(2) . . . . ?
Nd2 Nd1 O1 C8 -175.7(3) . . . . ?
O4 Nd1 O1 Nd2 33.3(2) . . . . ?
O3 Nd1 O1 Nd2 -123.92(11) . . . . ?
O5 Nd1 O1 Nd2 144.60(9) . . . . ?
O6 Nd1 O1 Nd2 83.95(10) . . . . ?
O2 Nd1 O1 Nd2 1.11(8) . . . . ?
O11 Nd1 O1 Nd2 -73.38(10) . . . . ?
N1 Nd1 O1 Nd2 -162.98(13) . . . . ?
O7 Nd2 O2 C17 138.2(2) . . . . ?
O8 Nd2 O2 C17 -59.8(3) . . . . ?
O10 Nd2 O2 C17 33.8(2) . . . . ?
O1 Nd2 O2 C17 -179.4(2) . . . . ?
O9 Nd2 O2 C17 93.1(2) . . . . ?
O12 Nd2 O2 C17 -104.7(2) . . . . ?
N2 Nd2 O2 C17 -21.9(2) . . . . ?
Nd1 Nd2 O2 C17 179.5(3) . . . . ?
O7 Nd2 O2 Nd1 -41.25(19) . . . . ?
O8 Nd2 O2 Nd1 120.70(11) . . . . ?
O10 Nd2 O2 Nd1 -145.68(9) . . . . ?
O1 Nd2 O2 Nd1 1.10(8) . . . . ?
O9 Nd2 O2 Nd1 -86.34(10) . . . . ?
O12 Nd2 O2 Nd1 75.84(10) . . . . ?
N2 Nd2 O2 Nd1 158.59(13) . . . . ?
O4 Nd1 O2 C17 13.6(3) . . . . ?
O3 Nd1 O2 C17 -49.6(3) . . . . ?
O5 Nd1 O2 C17 74.3(3) . . . . ?
O6 Nd1 O2 C17 98.3(3) . . . . ?
O1 Nd1 O2 C17 179.5(3) . . . . ?
O11 Nd1 O2 C17 -94.3(3) . . . . ?
N1 Nd1 O2 C17 -161.2(3) . . . . ?
Nd2 Nd1 O2 C17 -179.4(3) . . . . ?
O4 Nd1 O2 Nd2 -167.03(10) . . . . ?
O3 Nd1 O2 Nd2 129.82(10) . . . . ?
O5 Nd1 O2 Nd2 -106.34(14) . . . . ?
O6 Nd1 O2 Nd2 -82.30(10) . . . . ?
O1 Nd1 O2 Nd2 -1.10(8) . . . . ?
O11 Nd1 O2 Nd2 85.14(10) . . . . ?
N1 Nd1 O2 Nd2 18.22(15) . . . . ?
O4 Nd1 O3 C25 18.4(3) . . . . ?
O5 Nd1 O3 C25 -62.6(3) . . . . ?
O6 Nd1 O3 C25 -37.4(4) . . . . ?
O1 Nd1 O3 C25 -172.3(3) . . . . ?
O2 Nd1 O3 C25 88.6(3) . . . . ?
O11 Nd1 O3 C25 133.8(3) . . . . ?
N1 Nd1 O3 C25 -136.7(3) . . . . ?
Nd2 Nd1 O3 C25 136.0(3) . . . . ?
O3 Nd1 O4 C27 -19.4(3) . . . . ?
O5 Nd1 O4 C27 57.5(3) . . . . ?
O6 Nd1 O4 C27 128.1(3) . . . . ?
O1 Nd1 O4 C27 177.6(3) . . . . ?
O2 Nd1 O4 C27 -152.4(3) . . . . ?
O11 Nd1 O4 C27 -81.8(3) . . . . ?
N1 Nd1 O4 C27 21.3(4) . . . . ?
Nd2 Nd1 O4 C27 -161.1(3) . . . . ?
O4 Nd1 O5 C40 58.2(3) . . . . ?
O3 Nd1 O5 C40 132.3(3) . . . . ?
O6 Nd1 O5 C40 -30.7(3) . . . . ?
O1 Nd1 O5 C40 -96.0(3) . . . . ?
O2 Nd1 O5 C40 -5.5(4) . . . . ?
O11 Nd1 O5 C40 157.2(3) . . . . ?
N1 Nd1 O5 C40 -144.9(3) . . . . ?
Nd2 Nd1 O5 C40 -65.1(3) . . . . ?
O4 Nd1 O6 C42 -57.7(3) . . . . ?
O3 Nd1 O6 C42 -5.8(4) . . . . ?
O5 Nd1 O6 C42 19.9(3) . . . . ?
O1 Nd1 O6 C42 143.0(3) . . . . ?
O2 Nd1 O6 C42 -146.1(3) . . . . ?
O11 Nd1 O6 C42 -169.7(3) . . . . ?
N1 Nd1 O6 C42 83.6(3) . . . . ?
Nd2 Nd1 O6 C42 178.2(3) . . . . ?
O8 Nd2 O7 C55 18.3(3) . . . . ?
O10 Nd2 O7 C55 -58.2(3) . . . . ?
O1 Nd2 O7 C55 146.7(3) . . . . ?
O2 Nd2 O7 C55 -173.9(3) . . . . ?
O9 Nd2 O7 C55 -129.5(3) . . . . ?
O12 Nd2 O7 C55 78.5(3) . . . . ?
N2 Nd2 O7 C55 -26.1(4) . . . . ?
Nd1 Nd2 O7 C55 160.8(3) . . . . ?
O7 Nd2 O8 C57 -30.9(3) . . . . ?
O10 Nd2 O8 C57 49.4(3) . . . . ?
O1 Nd2 O8 C57 -102.1(3) . . . . ?
O2 Nd2 O8 C57 159.2(3) . . . . ?
O9 Nd2 O8 C57 20.4(3) . . . . ?
O12 Nd2 O8 C57 -153.8(3) . . . . ?
N2 Nd2 O8 C57 124.9(3) . . . . ?
Nd1 Nd2 O8 C57 -143.0(3) . . . . ?
O7 Nd2 O9 C70 57.5(3) . . . . ?
O8 Nd2 O9 C70 8.3(3) . . . . ?
O10 Nd2 O9 C70 -21.4(3) . . . . ?
O1 Nd2 O9 C70 143.7(3) . . . . ?
O2 Nd2 O9 C70 -145.4(3) . . . . ?
O12 Nd2 O9 C70 177.2(3) . . . . ?
N2 Nd2 O9 C70 -86.7(3) . . . . ?
Nd1 Nd2 O9 C70 178.4(3) . . . . ?
O7 Nd2 O10 C72 -51.1(3) . . . . ?
O8 Nd2 O10 C72 -126.8(3) . . . . ?
O1 Nd2 O10 C72 3.2(4) . . . . ?
O2 Nd2 O10 C72 96.2(3) . . . . ?
O9 Nd2 O10 C72 32.9(3) . . . . ?
O12 Nd2 O10 C72 -160.7(3) . . . . ?
N2 Nd2 O10 C72 147.5(3) . . . . ?
Nd1 Nd2 O10 C72 64.9(3) . . . . ?
O4 Nd1 O11 C79 27.2(3) . . . . ?
O3 Nd1 O11 C79 -35.7(3) . . . . ?
O5 Nd1 O11 C79 -61.0(4) . . . . ?
O6 Nd1 O11 C79 133.4(3) . . . . ?
O1 Nd1 O11 C79 -179.8(3) . . . . ?
O2 Nd1 O11 C79 109.0(3) . . . . ?
N1 Nd1 O11 C79 -114.7(3) . . . . ?
Nd2 Nd1 O11 C79 145.7(3) . . . . ?
O7 Nd2 O12 C80 -28.1(3) . . . . ?
O8 Nd2 O12 C80 32.6(3) . . . . ?
O10 Nd2 O12 C80 67.0(3) . . . . ?
O1 Nd2 O12 C80 -104.4(3) . . . . ?
O2 Nd2 O12 C80 -176.5(3) . . . . ?
O9 Nd2 O12 C80 -139.5(3) . . . . ?
N2 Nd2 O12 C80 117.1(3) . . . . ?
Nd1 Nd2 O12 C80 -140.8(3) . . . . ?
O4 Nd1 N1 C1 -16.8(4) . . . . ?
O3 Nd1 N1 C1 22.4(3) . . . . ?
O5 Nd1 N1 C1 -54.0(3) . . . . ?
O6 Nd1 N1 C1 -116.4(3) . . . . ?
O1 Nd1 N1 C1 174.9(3) . . . . ?
O2 Nd1 N1 C1 154.9(3) . . . . ?
O11 Nd1 N1 C1 93.4(3) . . . . ?
Nd2 Nd1 N1 C1 165.3(3) . . . . ?
O4 Nd1 N1 C9 150.1(2) . . . . ?
O3 Nd1 N1 C9 -170.8(2) . . . . ?
O5 Nd1 N1 C9 112.9(2) . . . . ?
O6 Nd1 N1 C9 50.5(2) . . . . ?
O1 Nd1 N1 C9 -18.2(2) . . . . ?
O2 Nd1 N1 C9 -38.2(3) . . . . ?
O11 Nd1 N1 C9 -99.7(2) . . . . ?
Nd2 Nd1 N1 C9 -27.8(2) . . . . ?
O7 Nd2 N2 C10 22.6(4) . . . . ?
O8 Nd2 N2 C10 -19.8(3) . . . . ?
O10 Nd2 N2 C10 55.1(3) . . . . ?
O1 Nd2 N2 C10 -147.9(3) . . . . ?
O2 Nd2 N2 C10 -175.9(3) . . . . ?
O9 Nd2 N2 C10 117.6(3) . . . . ?
O12 Nd2 N2 C10 -92.6(3) . . . . ?
Nd1 Nd2 N2 C10 -163.6(3) . . . . ?
O7 Nd2 N2 C18 -141.9(2) . . . . ?
O8 Nd2 N2 C18 175.6(2) . . . . ?
O10 Nd2 N2 C18 -109.5(2) . . . . ?
O1 Nd2 N2 C18 47.5(3) . . . . ?
O2 Nd2 N2 C18 19.6(2) . . . . ?
O9 Nd2 N2 C18 -47.0(3) . . . . ?
O12 Nd2 N2 C18 102.9(2) . . . . ?
Nd1 Nd2 N2 C18 31.8(2) . . . . ?
C9 N1 C1 C2 1.0(5) . . . . ?
Nd1 N1 C1 C2 167.4(3) . . . . ?
N1 C1 C2 C3 -3.0(6) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C9 1.9(5) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C9 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
Nd2 O1 C8 C7 -17.3(5) . . . . ?
Nd1 O1 C8 C7 157.4(3) . . . . ?
Nd2 O1 C8 C9 162.2(2) . . . . ?
Nd1 O1 C8 C9 -23.1(4) . . . . ?
C6 C7 C8 O1 176.7(3) . . . . ?
C6 C7 C8 C9 -2.9(5) . . . . ?
C1 N1 C9 C4 2.5(5) . . . . ?
Nd1 N1 C9 C4 -165.5(3) . . . . ?
C1 N1 C9 C8 -177.2(3) . . . . ?
Nd1 N1 C9 C8 14.8(4) . . . . ?
C3 C4 C9 N1 -3.9(5) . . . . ?
C5 C4 C9 N1 177.6(3) . . . . ?
C3 C4 C9 C8 175.8(3) . . . . ?
C5 C4 C9 C8 -2.7(5) . . . . ?
O1 C8 C9 N1 4.2(5) . . . . ?
C7 C8 C9 N1 -176.2(3) . . . . ?
O1 C8 C9 C4 -175.5(3) . . . . ?
C7 C8 C9 C4 4.1(5) . . . . ?
C18 N2 C10 C11 -0.6(6) . . . . ?
Nd2 N2 C10 C11 -164.6(3) . . . . ?
N2 C10 C11 C12 3.3(7) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C11 C12 C13 C18 -0.8(6) . . . . ?
C12 C13 C14 C15 178.5(4) . . . . ?
C18 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
Nd2 O2 C17 C16 -157.0(3) . . . . ?
Nd1 O2 C17 C16 22.4(5) . . . . ?
Nd2 O2 C17 C18 23.0(4) . . . . ?
Nd1 O2 C17 C18 -157.6(2) . . . . ?
C15 C16 C17 O2 -178.5(3) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C10 N2 C18 C13 -2.8(5) . . . . ?
Nd2 N2 C18 C13 162.9(3) . . . . ?
C10 N2 C18 C17 177.6(3) . . . . ?
Nd2 N2 C18 C17 -16.6(4) . . . . ?
C14 C13 C18 N2 -177.3(3) . . . . ?
C12 C13 C18 N2 3.6(6) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
C12 C13 C18 C17 -176.9(4) . . . . ?
O2 C17 C18 N2 -3.1(5) . . . . ?
C16 C17 C18 N2 176.9(3) . . . . ?
O2 C17 C18 C13 177.3(3) . . . . ?
C16 C17 C18 C13 -2.6(5) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C20 C19 C24 C23 -0.7(6) . . . . ?
C20 C19 C24 C25 177.6(3) . . . . ?
C22 C23 C24 C19 1.6(6) . . . . ?
C22 C23 C24 C25 -176.6(4) . . . . ?
Nd1 O3 C25 C26 -11.5(6) . . . . ?
Nd1 O3 C25 C24 172.4(2) . . . . ?
C19 C24 C25 O3 0.4(5) . . . . ?
C23 C24 C25 O3 178.6(3) . . . . ?
C19 C24 C25 C26 -175.8(3) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
O3 C25 C26 C27 -6.3(6) . . . . ?
C24 C25 C26 C27 169.5(3) . . . . ?
Nd1 O4 C27 C26 13.8(6) . . . . ?
Nd1 O4 C27 C28 -170.5(2) . . . . ?
C25 C26 C27 O4 5.2(6) . . . . ?
C25 C26 C27 C28 -170.4(3) . . . . ?
O4 C27 C28 C33 -25.5(5) . . . . ?
C26 C27 C28 C33 150.4(4) . . . . ?
O4 C27 C28 C29 155.5(4) . . . . ?
C26 C27 C28 C29 -28.6(5) . . . . ?
C33 C28 C29 C30 -1.4(6) . . . . ?
C27 C28 C29 C30 177.6(4) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C29 C28 C33 C32 3.1(6) . . . . ?
C27 C28 C33 C32 -176.0(4) . . . . ?
C31 C32 C33 C28 -2.4(7) . . . . ?
C39 C34 C35 C36 -2.1(6) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C38 0.4(6) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C35 C34 C39 C38 2.1(6) . . . . ?
C35 C34 C39 C40 178.2(3) . . . . ?
C37 C38 C39 C34 -0.9(5) . . . . ?
C37 C38 C39 C40 -176.9(3) . . . . ?
Nd1 O5 C40 C41 31.7(5) . . . . ?
Nd1 O5 C40 C39 -148.0(2) . . . . ?
C34 C39 C40 O5 -17.0(5) . . . . ?
C38 C39 C40 O5 159.0(3) . . . . ?
C34 C39 C40 C41 163.3(3) . . . . ?
C38 C39 C40 C41 -20.7(5) . . . . ?
O5 C40 C41 C42 -6.7(5) . . . . ?
C39 C40 C41 C42 173.0(3) . . . . ?
Nd1 O6 C42 C41 -11.3(5) . . . . ?
Nd1 O6 C42 C43 166.3(2) . . . . ?
C40 C41 C42 O6 -2.9(6) . . . . ?
C40 C41 C42 C43 179.5(3) . . . . ?
O6 C42 C43 C44 130.8(4) . . . . ?
C41 C42 C43 C44 -51.3(5) . . . . ?
O6 C42 C43 C48 -50.4(4) . . . . ?
C41 C42 C43 C48 127.5(4) . . . . ?
C48 C43 C44 C45 1.0(5) . . . . ?
C42 C43 C44 C45 179.8(3) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
C46 C47 C48 C43 -2.0(6) . . . . ?
C44 C43 C48 C47 0.9(5) . . . . ?
C42 C43 C48 C47 -177.9(3) . . . . ?
C54 C49 C50 C51 -2.0(6) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C50 C51 C52 C53 1.8(6) . . . . ?
C51 C52 C53 C54 -1.0(6) . . . . ?
C52 C53 C54 C49 -1.3(6) . . . . ?
C52 C53 C54 C55 177.0(4) . . . . ?
C50 C49 C54 C53 2.8(6) . . . . ?
C50 C49 C54 C55 -175.6(3) . . . . ?
Nd2 O7 C55 C56 -5.8(5) . . . . ?
Nd2 O7 C55 C54 171.6(2) . . . . ?
C53 C54 C55 O7 146.3(4) . . . . ?
C49 C54 C55 O7 -35.4(5) . . . . ?
C53 C54 C55 C56 -36.1(5) . . . . ?
C49 C54 C55 C56 142.2(3) . . . . ?
O7 C55 C56 C57 -8.8(6) . . . . ?
C54 C55 C56 C57 173.8(3) . . . . ?
Nd2 O8 C57 C56 31.6(5) . . . . ?
Nd2 O8 C57 C58 -149.8(2) . . . . ?
C55 C56 C57 O8 -4.5(6) . . . . ?
C55 C56 C57 C58 177.0(3) . . . . ?
O8 C57 C58 C63 -21.9(5) . . . . ?
C56 C57 C58 C63 156.7(3) . . . . ?
O8 C57 C58 C59 157.2(3) . . . . ?
C56 C57 C58 C59 -24.2(5) . . . . ?
C63 C58 C59 C60 -0.8(6) . . . . ?
C57 C58 C59 C60 -179.9(4) . . . . ?
C58 C59 C60 C61 -0.3(6) . . . . ?
C59 C60 C61 C62 0.6(7) . . . . ?
C60 C61 C62 C63 0.2(6) . . . . ?
C61 C62 C63 C58 -1.3(6) . . . . ?
C59 C58 C63 C62 1.6(5) . . . . ?
C57 C58 C63 C62 -179.3(3) . . . . ?
C69 C64 C65 C66 1.3(6) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C65 C66 C67 C68 -1.6(6) . . . . ?
C66 C67 C68 C69 1.7(6) . . . . ?
C67 C68 C69 C64 -0.3(5) . . . . ?
C67 C68 C69 C70 -179.4(3) . . . . ?
C65 C64 C69 C68 -1.2(5) . . . . ?
C65 C64 C69 C70 178.0(3) . . . . ?
Nd2 O9 C70 C71 10.6(5) . . . . ?
Nd2 O9 C70 C69 -169.5(2) . . . . ?
C68 C69 C70 O9 -126.9(4) . . . . ?
C64 C69 C70 O9 54.0(4) . . . . ?
C68 C69 C70 C71 53.0(5) . . . . ?
C64 C69 C70 C71 -126.1(4) . . . . ?
O9 C70 C71 C72 6.4(6) . . . . ?
C69 C70 C71 C72 -173.5(3) . . . . ?
Nd2 O10 C72 C71 -32.4(5) . . . . ?
Nd2 O10 C72 C73 149.4(2) . . . . ?
C70 C71 C72 O10 3.6(5) . . . . ?
C70 C71 C72 C73 -178.3(3) . . . . ?
O10 C72 C73 C74 -163.6(3) . . . . ?
C71 C72 C73 C74 18.1(5) . . . . ?
O10 C72 C73 C78 13.0(5) . . . . ?
C71 C72 C73 C78 -165.3(3) . . . . ?
C78 C73 C74 C75 1.3(6) . . . . ?
C72 C73 C74 C75 177.7(4) . . . . ?
C73 C74 C75 C76 0.1(7) . . . . ?
C74 C75 C76 C77 -0.6(7) . . . . ?
C75 C76 C77 C78 -0.2(6) . . . . ?
C76 C77 C78 C73 1.6(6) . . . . ?
C74 C73 C78 C77 -2.1(6) . . . . ?
C72 C73 C78 C77 -178.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O9 0.95 1.97 2.717(4) 134.0 .
O12 H12 O6 0.95 2.01 2.739(4) 131.6 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1448499'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H64 N2 O12 Tb2'
_chemical_formula_weight         1563.17

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.371(2)
_cell_length_b                   11.930(2)
_cell_length_c                   15.273(3)
_cell_angle_alpha                96.82(3)
_cell_angle_beta                 98.56(3)
_cell_angle_gamma                115.13(3)
_cell_volume                     1656.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5783
_cell_measurement_theta_min      2.1902
_cell_measurement_theta_max      27.9464

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13912
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5824
_reflns_number_gt                5418
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.1994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5824
_refine_ls_number_parameters     479
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.073
_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
Tb1 Tb 0.351924(16) 0.371764(14) 0.397179(9) 0.01332(6) Uani 1 1 d . . .
O1 O 0.6062(2) 0.4956(2) 0.46187(14) 0.0145(5) Uani 1 1 d . . .
O2 O 0.3895(3) 0.5694(2) 0.35742(14) 0.0186(5) Uani 1 1 d . . .
O3 O 0.1472(2) 0.3409(2) 0.28766(14) 0.0185(5) Uani 1 1 d . . .
O5 O 0.4276(3) 0.3518(2) 0.26356(15) 0.0241(6) Uani 1 1 d . A .
O4 O 0.2303(3) 0.1579(2) 0.33047(15) 0.0213(5) Uani 1 1 d . . .
O6 O 0.4261(3) 0.2539(2) 0.49696(15) 0.0256(6) Uani 1 1 d . . .
H6 H 0.4499 0.2921 0.5591 0.031 Uiso 1 1 calc R . .
N1 N 0.8648(3) 0.6997(3) 0.52947(18) 0.0214(7) Uani 1 1 d . . .
C1 C 0.9899(4) 0.8044(4) 0.5589(2) 0.0342(10) Uani 1 1 d . . .
H1 H 0.9935 0.8702 0.6024 0.041 Uiso 1 1 calc R . .
C2 C 1.1177(4) 0.8221(4) 0.5283(3) 0.0440(12) Uani 1 1 d . . .
H2 H 1.2042 0.8996 0.5492 0.053 Uiso 1 1 calc R . .
C3 C 1.1157(4) 0.7270(4) 0.4686(3) 0.0379(11) Uani 1 1 d . . .
H3 H 1.2018 0.7373 0.4487 0.045 Uiso 1 1 calc R . .
C4 C 0.9868(4) 0.6134(4) 0.4364(2) 0.0275(9) Uani 1 1 d . . .
C5 C 0.9765(4) 0.5100(4) 0.3749(3) 0.0328(10) Uani 1 1 d . . .
H5 H 1.0596 0.5140 0.3536 0.039 Uiso 1 1 calc R . .
C6 C 0.8455(5) 0.4045(4) 0.3466(3) 0.0354(10) Uani 1 1 d . . .
H6A H 0.8390 0.3343 0.3062 0.042 Uiso 1 1 calc R . .
C7 C 0.7195(4) 0.3964(3) 0.3756(2) 0.0248(8) Uani 1 1 d . . .
H7 H 0.6303 0.3211 0.3544 0.030 Uiso 1 1 calc R . .
C8 C 0.7230(4) 0.4954(3) 0.4341(2) 0.0175(7) Uani 1 1 d . . .
C9 C 0.8612(4) 0.6051(3) 0.4671(2) 0.0198(8) Uani 1 1 d . . .
C10 C 0.5697(4) 0.7898(3) 0.2888(2) 0.0211(8) Uani 1 1 d . . .
H10 H 0.6206 0.7419 0.3027 0.025 Uiso 1 1 calc R . .
C11 C 0.6462(4) 0.9137(3) 0.2796(2) 0.0275(9) Uani 1 1 d . . .
H11 H 0.7489 0.9495 0.2853 0.033 Uiso 1 1 calc R . .
C12 C 0.5729(4) 0.9859(3) 0.2622(2) 0.0291(9) Uani 1 1 d . . .
H12 H 0.6254 1.0715 0.2573 0.035 Uiso 1 1 calc R . .
C13 C 0.4233(4) 0.9317(3) 0.2519(2) 0.0272(9) Uani 1 1 d . . .
H13 H 0.3730 0.9808 0.2403 0.033 Uiso 1 1 calc R . .
C14 C 0.3450(4) 0.8065(3) 0.2584(2) 0.0218(8) Uani 1 1 d . . .
H14 H 0.2417 0.7698 0.2496 0.026 Uiso 1 1 calc R . .
C15 C 0.4178(4) 0.7349(3) 0.2777(2) 0.0169(7) Uani 1 1 d . . .
C16 C 0.3375(4) 0.5997(3) 0.2869(2) 0.0174(7) Uani 1 1 d . . .
C17 C 0.2172(4) 0.5176(3) 0.2188(2) 0.0186(7) Uani 1 1 d . . .
H17 H 0.1932 0.5488 0.1675 0.022 Uiso 1 1 calc R . .
C18 C 0.1292(4) 0.3907(3) 0.2217(2) 0.0188(7) Uani 1 1 d . . .
C19 C 0.0051(4) 0.3071(3) 0.1426(2) 0.0212(8) Uani 1 1 d . . .
C20 C -0.0033(5) 0.3355(4) 0.0577(3) 0.0457(12) Uani 1 1 d . . .
H20 H 0.0696 0.4119 0.0480 0.055 Uiso 1 1 calc R . .
C21 C -0.1181(6) 0.2530(4) -0.0143(3) 0.0576(15) Uani 1 1 d . . .
H21 H -0.1234 0.2732 -0.0727 0.069 Uiso 1 1 calc R . .
C22 C -0.2237(5) 0.1420(4) -0.0003(3) 0.0394(11) Uani 1 1 d . . .
H22 H -0.3022 0.0860 -0.0490 0.047 Uiso 1 1 calc R . .
C23 C -0.2158(4) 0.1121(4) 0.0835(3) 0.0350(10) Uani 1 1 d . . .
H23 H -0.2888 0.0359 0.0932 0.042 Uiso 1 1 calc R . .
C24 C -0.0998(4) 0.1942(3) 0.1546(2) 0.0292(9) Uani 1 1 d . . .
H24 H -0.0928 0.1722 0.2122 0.035 Uiso 1 1 calc R . .
C25 C 0.0300(4) -0.0950(4) 0.2959(3) 0.0426(12) Uani 1 1 d U . .
H25 H 0.0849 -0.0553 0.3560 0.051 Uiso 1 1 calc R . .
C26 C -0.0840(5) -0.2162(4) 0.2801(4) 0.0544(14) Uani 1 1 d U . .
H26 H -0.1064 -0.2593 0.3284 0.065 Uiso 1 1 calc R . .
C27 C -0.1641(6) -0.2731(5) 0.1927(5) 0.0749(19) Uani 1 1 d U . .
H27 H -0.2407 -0.3569 0.1804 0.090 Uiso 1 1 calc R . .
C28 C -0.1338(7) -0.2095(6) 0.1245(4) 0.100(3) Uani 1 1 d U . .
H28 H -0.1925 -0.2475 0.0651 0.120 Uiso 1 1 calc R . .
C29 C -0.0181(5) -0.0897(5) 0.1408(3) 0.0709(19) Uani 1 1 d . . .
H29 H 0.0041 -0.0472 0.0921 0.085 Uiso 1 1 calc R . .
C30 C 0.0658(4) -0.0310(3) 0.2279(3) 0.0281(9) Uani 1 1 d . . .
C31 C 0.1906(4) 0.0997(3) 0.2482(2) 0.0200(8) Uani 1 1 d . . .
C32 C 0.2596(4) 0.1468(3) 0.1797(2) 0.0232(8) Uani 1 1 d . A .
H32 H 0.2242 0.0942 0.1211 0.028 Uiso 1 1 calc R . .
C33 C 0.3781(4) 0.2670(3) 0.1915(2) 0.0215(8) Uani 1 1 d D . .
C34 C 0.4632(5) 0.2874(6) 0.1211(3) 0.025(2) Uani 0.497(4) 1 d PGDU A 1
C35 C 0.3998(5) 0.2211(6) 0.0324(4) 0.032(2) Uani 0.497(4) 1 d PGU A 1
H35 H 0.3004 0.1594 0.0167 0.038 Uiso 0.497(4) 1 calc PR A 1
C36 C 0.4819(6) 0.2451(6) -0.0334(3) 0.034(2) Uani 0.497(4) 1 d PGU A 1
H36 H 0.4386 0.1998 -0.0940 0.041 Uiso 0.497(4) 1 calc PR A 1
C37 C 0.6274(6) 0.3353(5) -0.0104(3) 0.0333(18) Uani 0.497(4) 1 d PGU A 1
H37 H 0.6836 0.3517 -0.0554 0.040 Uiso 0.497(4) 1 calc PR A 1
C38 C 0.6908(4) 0.4016(4) 0.0783(3) 0.0295(17) Uani 0.497(4) 1 d PGU A 1
H38 H 0.7902 0.4633 0.0940 0.035 Uiso 0.497(4) 1 calc PR A 1
C39 C 0.6086(6) 0.3777(5) 0.1440(2) 0.0241(16) Uani 0.497(4) 1 d PGU A 1
H39 H 0.6519 0.4230 0.2047 0.029 Uiso 0.497(4) 1 calc PR A 1
C34' C 0.4427(10) 0.3105(9) 0.1106(5) 0.0235(19) Uani 0.503(4) 1 d PDU A 2
C35' C 0.4643(9) 0.2265(8) 0.0481(5) 0.0245(17) Uani 0.503(4) 1 d PU A 2
H35' H 0.4351 0.1419 0.0557 0.029 Uiso 0.503(4) 1 calc PR A 2
C36' C 0.5272(11) 0.2640(10) -0.0245(6) 0.0293(18) Uani 0.503(4) 1 d PU A 2
H36' H 0.5485 0.2080 -0.0624 0.035 Uiso 0.503(4) 1 calc PR A 2
C37' C 0.5579(9) 0.3816(7) -0.0409(5) 0.0314(17) Uani 0.503(4) 1 d PU A 2
H37' H 0.5902 0.4040 -0.0942 0.038 Uiso 0.503(4) 1 calc PR A 2
C38' C 0.5426(9) 0.4678(7) 0.0190(5) 0.0266(17) Uani 0.503(4) 1 d PDU . 2
C39' C 0.4867(8) 0.4345(6) 0.0946(4) 0.0224(16) Uani 0.503(4) 1 d PU A 2
H39' H 0.4779 0.4957 0.1359 0.027 Uiso 0.503(4) 1 calc PR A 2
C40 C 0.4413(4) 0.1417(3) 0.4824(2) 0.0308(9) Uani 1 1 d . . .
H40A H 0.4732 0.1243 0.5407 0.046 Uiso 1 1 calc R . .
H40B H 0.5140 0.1514 0.4459 0.046 Uiso 1 1 calc R . .
H40C H 0.3472 0.0712 0.4505 0.046 Uiso 1 1 calc R . .
H38' H 0.558(10) 0.547(4) 0.003(6) 0.037 Uiso 0.503(4) 1 d PD . .


_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
Tb1 O5 2.314(2) . ?
Tb1 O4 2.325(2) . ?
Tb1 O3 2.361(2) . ?
Tb1 O1 2.378(2) 2_666 ?
Tb1 O1 2.384(2) . ?
Tb1 O2 2.389(2) . ?
Tb1 O6 2.443(2) . ?
Tb1 N1 2.526(3) 2_666 ?
Tb1 Tb1 3.940(2) 2_666 ?
O1 C8 1.343(4) . ?
O1 Tb1 2.378(2) 2_666 ?
O2 C16 1.292(4) . ?
O3 C18 1.258(4) . ?
O5 C33 1.275(4) . ?
O4 C31 1.276(4) . ?
O6 C40 1.409(4) . ?
O6 H6 0.9500 . ?
N1 C1 1.328(5) . ?
N1 C9 1.371(4) . ?
N1 Tb1 2.526(3) 2_666 ?
C1 C2 1.410(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 C9 1.418(5) . ?
C5 C6 1.364(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(5) . ?
C10 C11 1.386(5) . ?
C10 C15 1.399(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.504(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.408(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.507(5) . ?
C19 C20 1.379(5) . ?
C19 C24 1.379(5) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.365(6) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.502(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.405(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.468(5) . ?
C33 C34' 1.532(7) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C34' C35' 1.412(12) . ?
C34' C39' 1.416(12) . ?
C35' C36' 1.393(11) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.364(13) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.370(11) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.393(10) . ?
C38' C38' 1.496(17) 2_665 ?
C38' H38' 0.96(2) . ?
C39' H39' 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O5 Tb1 O4 73.72(9) . . ?
O5 Tb1 O3 77.78(9) . . ?
O4 Tb1 O3 72.64(9) . . ?
O5 Tb1 O1 146.46(8) . 2_666 ?
O4 Tb1 O1 138.58(8) . 2_666 ?
O3 Tb1 O1 115.46(8) . 2_666 ?
O5 Tb1 O1 84.31(8) . . ?
O4 Tb1 O1 127.73(9) . . ?
O3 Tb1 O1 147.50(8) . . ?
O1 Tb1 O1 68.33(9) 2_666 . ?
O5 Tb1 O2 79.78(9) . . ?
O4 Tb1 O2 138.43(8) . . ?
O3 Tb1 O2 70.83(8) . . ?
O1 Tb1 O2 76.56(8) 2_666 . ?
O1 Tb1 O2 79.50(8) . . ?
O5 Tb1 O6 109.28(9) . . ?
O4 Tb1 O6 71.12(8) . . ?
O3 Tb1 O6 138.96(8) . . ?
O1 Tb1 O6 81.49(8) 2_666 . ?
O1 Tb1 O6 72.67(8) . . ?
O2 Tb1 O6 149.40(8) . . ?
O5 Tb1 N1 144.80(9) . 2_666 ?
O4 Tb1 N1 79.38(10) . 2_666 ?
O3 Tb1 N1 72.76(9) . 2_666 ?
O1 Tb1 N1 66.35(9) 2_666 2_666 ?
O1 Tb1 N1 130.62(8) . 2_666 ?
O2 Tb1 N1 107.53(9) . 2_666 ?
O6 Tb1 N1 82.22(9) . 2_666 ?
O5 Tb1 Tb1 116.31(6) . 2_666 ?
O4 Tb1 Tb1 145.37(6) . 2_666 ?
O3 Tb1 Tb1 140.33(6) . 2_666 ?
O1 Tb1 Tb1 34.21(5) 2_666 2_666 ?
O1 Tb1 Tb1 34.12(5) . 2_666 ?
O2 Tb1 Tb1 75.49(6) . 2_666 ?
O6 Tb1 Tb1 74.36(6) . 2_666 ?
N1 Tb1 Tb1 98.73(7) 2_666 2_666 ?
C8 O1 Tb1 117.70(19) . 2_666 ?
C8 O1 Tb1 130.5(2) . . ?
Tb1 O1 Tb1 111.67(9) 2_666 . ?
C16 O2 Tb1 133.3(2) . . ?
C18 O3 Tb1 134.4(2) . . ?
C33 O5 Tb1 134.5(2) . . ?
C31 O4 Tb1 132.2(2) . . ?
C40 O6 Tb1 134.0(2) . . ?
C40 O6 H6 113.0 . . ?
Tb1 O6 H6 113.0 . . ?
C1 N1 C9 118.1(3) . . ?
C1 N1 Tb1 126.7(2) . 2_666 ?
C9 N1 Tb1 113.3(2) . 2_666 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 C9 117.0(4) . . ?
C5 C4 C9 119.4(3) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O1 C8 C7 124.3(3) . . ?
O1 C8 C9 118.3(3) . . ?
C7 C8 C9 117.4(3) . . ?
N1 C9 C4 122.5(3) . . ?
N1 C9 C8 116.6(3) . . ?
C4 C9 C8 120.9(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C15 C10 H10 119.8 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 119.2(3) . . ?
C14 C15 C16 121.7(3) . . ?
C10 C15 C16 119.1(3) . . ?
O2 C16 C17 125.5(3) . . ?
O2 C16 C15 116.3(3) . . ?
C17 C16 C15 118.1(3) . . ?
C16 C17 C18 123.4(3) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
O3 C18 C17 123.7(3) . . ?
O3 C18 C19 116.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C24 118.7(3) . . ?
C20 C19 C18 122.6(3) . . ?
C24 C19 C18 118.5(3) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 121.1(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C30 C25 C26 122.1(4) . . ?
C30 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 118.0(4) . . ?
C25 C30 C31 120.2(3) . . ?
C29 C30 C31 121.8(4) . . ?
O4 C31 C32 124.5(3) . . ?
O4 C31 C30 115.7(3) . . ?
C32 C31 C30 119.7(3) . . ?
C31 C32 C33 124.4(3) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
O5 C33 C32 124.5(3) . . ?
O5 C33 C34 118.1(4) . . ?
C32 C33 C34 116.6(4) . . ?
O5 C33 C34' 115.1(4) . . ?
C32 C33 C34' 119.9(4) . . ?
C34 C33 C34' 16.8(6) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 121.3(4) . . ?
C39 C34 C33 118.7(4) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C35' C34' C39' 116.2(7) . . ?
C35' C34' C33 120.4(8) . . ?
C39' C34' C33 123.4(7) . . ?
C36' C35' C34' 121.9(8) . . ?
C36' C35' H35' 119.1 . . ?
C34' C35' H35' 119.1 . . ?
C37' C36' C35' 119.7(8) . . ?
C37' C36' H36' 120.2 . . ?
C35' C36' H36' 120.2 . . ?
C36' C37' C38' 120.4(7) . . ?
C36' C37' H37' 119.8 . . ?
C38' C37' H37' 119.8 . . ?
C37' C38' C39' 120.7(7) . . ?
C37' C38' C38' 117.0(9) . 2_665 ?
C39' C38' C38' 102.6(8) . 2_665 ?
C37' C38' H38' 118(5) . . ?
C39' C38' H38' 121(5) . . ?
C38' C38' H38' 40(5) 2_665 . ?
C38' C39' C34' 120.7(7) . . ?
C38' C39' H39' 119.6 . . ?
C34' C39' H39' 119.6 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O5 Tb1 O1 C8 -24.2(2) . . . . ?
O4 Tb1 O1 C8 40.1(3) . . . . ?
O3 Tb1 O1 C8 -80.7(3) . . . . ?
O1 Tb1 O1 C8 175.6(3) 2_666 . . . ?
O2 Tb1 O1 C8 -104.9(3) . . . . ?
O6 Tb1 O1 C8 88.0(3) . . . . ?
N1 Tb1 O1 C8 151.0(2) 2_666 . . . ?
Tb1 Tb1 O1 C8 175.6(3) 2_666 . . . ?
O5 Tb1 O1 Tb1 160.21(10) . . . 2_666 ?
O4 Tb1 O1 Tb1 -135.47(9) . . . 2_666 ?
O3 Tb1 O1 Tb1 103.73(14) . . . 2_666 ?
O1 Tb1 O1 Tb1 0.0 2_666 . . 2_666 ?
O2 Tb1 O1 Tb1 79.59(9) . . . 2_666 ?
O6 Tb1 O1 Tb1 -87.54(10) . . . 2_666 ?
N1 Tb1 O1 Tb1 -24.57(15) 2_666 . . 2_666 ?
O5 Tb1 O2 C16 56.9(3) . . . . ?
O4 Tb1 O2 C16 6.1(3) . . . . ?
O3 Tb1 O2 C16 -23.6(3) . . . . ?
O1 Tb1 O2 C16 -147.1(3) 2_666 . . . ?
O1 Tb1 O2 C16 142.9(3) . . . . ?
O6 Tb1 O2 C16 167.6(3) . . . . ?
N1 Tb1 O2 C16 -87.6(3) 2_666 . . . ?
Tb1 Tb1 O2 C16 177.7(3) 2_666 . . . ?
O5 Tb1 O3 C18 -50.4(3) . . . . ?
O4 Tb1 O3 C18 -126.9(3) . . . . ?
O1 Tb1 O3 C18 96.9(3) 2_666 . . . ?
O1 Tb1 O3 C18 7.7(4) . . . . ?
O2 Tb1 O3 C18 32.9(3) . . . . ?
O6 Tb1 O3 C18 -155.8(3) . . . . ?
N1 Tb1 O3 C18 149.1(3) 2_666 . . . ?
Tb1 Tb1 O3 C18 66.3(3) 2_666 . . . ?
O4 Tb1 O5 C33 18.1(3) . . . . ?
O3 Tb1 O5 C33 -57.1(3) . . . . ?
O1 Tb1 O5 C33 -175.1(3) 2_666 . . . ?
O1 Tb1 O5 C33 150.2(3) . . . . ?
O2 Tb1 O5 C33 -129.5(3) . . . . ?
O6 Tb1 O5 C33 80.8(3) . . . . ?
N1 Tb1 O5 C33 -23.5(4) 2_666 . . . ?
Tb1 Tb1 O5 C33 162.4(3) 2_666 . . . ?
O5 Tb1 O4 C31 -27.7(3) . . . . ?
O3 Tb1 O4 C31 54.3(3) . . . . ?
O1 Tb1 O4 C31 163.3(3) 2_666 . . . ?
O1 Tb1 O4 C31 -96.8(3) . . . . ?
O2 Tb1 O4 C31 24.9(4) . . . . ?
O6 Tb1 O4 C31 -145.3(3) . . . . ?
N1 Tb1 O4 C31 129.4(3) 2_666 . . . ?
Tb1 Tb1 O4 C31 -140.6(3) 2_666 . . . ?
O5 Tb1 O6 C40 -33.4(3) . . . . ?
O4 Tb1 O6 C40 30.9(3) . . . . ?
O3 Tb1 O6 C40 60.1(4) . . . . ?
O1 Tb1 O6 C40 179.4(3) 2_666 . . . ?
O1 Tb1 O6 C40 -110.7(3) . . . . ?
O2 Tb1 O6 C40 -136.2(3) . . . . ?
N1 Tb1 O6 C40 112.3(3) 2_666 . . . ?
Tb1 Tb1 O6 C40 -146.3(3) 2_666 . . . ?
C9 N1 C1 C2 0.3(6) . . . . ?
Tb1 N1 C1 C2 163.3(3) 2_666 . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 C9 1.5(6) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C9 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
Tb1 O1 C8 C7 154.8(3) 2_666 . . . ?
Tb1 O1 C8 C7 -20.5(5) . . . . ?
Tb1 O1 C8 C9 -25.2(4) 2_666 . . . ?
Tb1 O1 C8 C9 159.4(2) . . . . ?
C6 C7 C8 O1 177.6(3) . . . . ?
C6 C7 C8 C9 -2.4(5) . . . . ?
C1 N1 C9 C4 2.7(5) . . . . ?
Tb1 N1 C9 C4 -162.4(2) 2_666 . . . ?
C1 N1 C9 C8 -177.6(3) . . . . ?
Tb1 N1 C9 C8 17.2(4) 2_666 . . . ?
C3 C4 C9 N1 -3.7(5) . . . . ?
C5 C4 C9 N1 177.3(3) . . . . ?
C3 C4 C9 C8 176.7(3) . . . . ?
C5 C4 C9 C8 -2.3(5) . . . . ?
O1 C8 C9 N1 3.9(4) . . . . ?
C7 C8 C9 N1 -176.1(3) . . . . ?
O1 C8 C9 C4 -176.5(3) . . . . ?
C7 C8 C9 C4 3.5(5) . . . . ?
C15 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C13 C14 C15 C10 -1.2(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C11 C10 C15 C16 179.2(3) . . . . ?
Tb1 O2 C16 C17 13.8(5) . . . . ?
Tb1 O2 C16 C15 -164.5(2) . . . . ?
C14 C15 C16 O2 -131.5(3) . . . . ?
C10 C15 C16 O2 48.6(4) . . . . ?
C14 C15 C16 C17 50.1(4) . . . . ?
C10 C15 C16 C17 -129.8(3) . . . . ?
O2 C16 C17 C18 4.9(5) . . . . ?
C15 C16 C17 C18 -176.9(3) . . . . ?
Tb1 O3 C18 C17 -31.0(5) . . . . ?
Tb1 O3 C18 C19 149.2(2) . . . . ?
C16 C17 C18 O3 3.0(5) . . . . ?
C16 C17 C18 C19 -177.2(3) . . . . ?
O3 C18 C19 C20 -161.3(4) . . . . ?
C17 C18 C19 C20 18.9(5) . . . . ?
O3 C18 C19 C24 14.9(5) . . . . ?
C17 C18 C19 C24 -164.9(3) . . . . ?
C24 C19 C20 C21 1.7(7) . . . . ?
C18 C19 C20 C21 177.9(4) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C20 C19 C24 C23 -2.5(6) . . . . ?
C18 C19 C24 C23 -178.9(4) . . . . ?
C22 C23 C24 C19 1.9(6) . . . . ?
C30 C25 C26 C27 -0.6(8) . . . . ?
C25 C26 C27 C28 -1.8(9) . . . . ?
C26 C27 C28 C29 3.1(11) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C26 C25 C30 C29 1.5(7) . . . . ?
C26 C25 C30 C31 -179.6(4) . . . . ?
C28 C29 C30 C25 -0.2(8) . . . . ?
C28 C29 C30 C31 -179.1(5) . . . . ?
Tb1 O4 C31 C32 27.0(5) . . . . ?
Tb1 O4 C31 C30 -156.3(2) . . . . ?
C25 C30 C31 O4 -19.3(5) . . . . ?
C29 C30 C31 O4 159.6(4) . . . . ?
C25 C30 C31 C32 157.5(4) . . . . ?
C29 C30 C31 C32 -23.6(6) . . . . ?
O4 C31 C32 C33 -2.8(6) . . . . ?
C30 C31 C32 C33 -179.3(3) . . . . ?
Tb1 O5 C33 C32 -7.4(6) . . . . ?
Tb1 O5 C33 C34 -177.4(3) . . . . ?
Tb1 O5 C33 C34' 164.1(5) . . . . ?
C31 C32 C33 O5 -7.1(6) . . . . ?
C31 C32 C33 C34 163.0(4) . . . . ?
C31 C32 C33 C34' -178.3(6) . . . . ?
O5 C33 C34 C35 -161.0(4) . . . . ?
C32 C33 C34 C35 28.2(5) . . . . ?
C34' C33 C34 C35 -77.3(16) . . . . ?
O5 C33 C34 C39 17.1(6) . . . . ?
C32 C33 C34 C39 -153.7(4) . . . . ?
C34' C33 C34 C39 100.8(17) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 178.1(6) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 -178.2(5) . . . . ?
O5 C33 C34' C35' 145.6(7) . . . . ?
C32 C33 C34' C35' -42.4(11) . . . . ?
C34 C33 C34' C35' 41.0(14) . . . . ?
O5 C33 C34' C39' -33.1(10) . . . . ?
C32 C33 C34' C39' 138.9(7) . . . . ?
C34 C33 C34' C39' -138(2) . . . . ?
C39' C34' C35' C36' 0.9(14) . . . . ?
C33 C34' C35' C36' -177.9(8) . . . . ?
C34' C35' C36' C37' -5.7(15) . . . . ?
C35' C36' C37' C38' 7.2(15) . . . . ?
C36' C37' C38' C39' -4.1(14) . . . . ?
C36' C37' C38' C38' -130.1(10) . . . 2_665 ?
C37' C38' C39' C34' -0.8(13) . . . . ?
C38' C38' C39' C34' 131.6(9) 2_665 . . . ?
C35' C34' C39' C38' 2.3(13) . . . . ?
C33 C34' C39' C38' -179.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O2 0.95 1.91 2.692(3) 137.6 2_666

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1448500'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Dy N O6'
_chemical_formula_weight         785.17

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.353(2)
_cell_length_b                   11.927(2)
_cell_length_c                   15.210(3)
_cell_angle_alpha                97.05(3)
_cell_angle_beta                 98.50(3)
_cell_angle_gamma                115.22(3)
_cell_volume                     1643.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      2.1283
_cell_measurement_theta_max      27.8625

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13619
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5737
_reflns_number_gt                5376
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0310(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5737
_refine_ls_number_parameters     488
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.228
_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
Dy1 Dy 0.352070(16) 0.371580(14) 0.397866(9) 0.01330(11) Uani 1 1 d . . .
O1 O 0.3943(3) 0.5049(2) 0.53822(16) 0.0158(6) Uani 1 1 d . . .
O2 O 0.3886(3) 0.5676(2) 0.35796(17) 0.0179(6) Uani 1 1 d . . .
O3 O 0.1458(3) 0.3391(3) 0.28813(17) 0.0193(6) Uani 1 1 d . . .
O4 O 0.2325(3) 0.1588(3) 0.33120(18) 0.0205(6) Uani 1 1 d . A .
O5 O 0.4288(3) 0.3522(3) 0.26505(18) 0.0242(6) Uani 1 1 d . A .
O6 O 0.4275(3) 0.2547(3) 0.49665(18) 0.0253(7) Uani 1 1 d . . .
H6 H 0.4533 0.2939 0.5591 0.030 Uiso 1 1 calc R . .
N1 N 0.1362(3) 0.3000(3) 0.4709(2) 0.0223(8) Uani 1 1 d . . .
C1 C 0.0116(5) 0.1954(5) 0.4421(3) 0.0343(11) Uani 1 1 d . . .
H1A H 0.0086 0.1294 0.3987 0.041 Uiso 1 1 calc R . .
C2 C -0.1164(5) 0.1764(6) 0.4717(3) 0.0439(14) Uani 1 1 d . . .
H2A H -0.2027 0.0982 0.4504 0.053 Uiso 1 1 calc R . .
C3 C -0.1153(5) 0.2711(5) 0.5313(3) 0.0390(13) Uani 1 1 d . . .
H3A H -0.2019 0.2602 0.5511 0.047 Uiso 1 1 calc R . .
C4 C 0.0136(5) 0.3855(5) 0.5639(3) 0.0287(10) Uani 1 1 d . . .
C5 C 0.0237(5) 0.4897(5) 0.6242(3) 0.0330(11) Uani 1 1 d . . .
H5A H -0.0600 0.4857 0.6451 0.040 Uiso 1 1 calc R . .
C6 C 0.1530(5) 0.5957(5) 0.6525(3) 0.0352(11) Uani 1 1 d . . .
H6A H 0.1587 0.6659 0.6929 0.042 Uiso 1 1 calc R . .
C7 C 0.2798(5) 0.6045(4) 0.6232(3) 0.0257(9) Uani 1 1 d . . .
H7A H 0.3687 0.6806 0.6436 0.031 Uiso 1 1 calc R . .
C8 C 0.2763(4) 0.5043(4) 0.5657(2) 0.0174(8) Uani 1 1 d . . .
C9 C 0.1401(4) 0.3947(4) 0.5330(2) 0.0196(8) Uani 1 1 d . . .
C10 C 0.5693(4) 0.7877(4) 0.2892(3) 0.0226(9) Uani 1 1 d . . .
H10A H 0.6210 0.7406 0.3036 0.027 Uiso 1 1 calc R . .
C11 C 0.6447(5) 0.9110(4) 0.2796(3) 0.0281(10) Uani 1 1 d . . .
H11A H 0.7475 0.9469 0.2845 0.034 Uiso 1 1 calc R . .
C12 C 0.5714(5) 0.9828(4) 0.2627(3) 0.0316(11) Uani 1 1 d . . .
H12A H 0.6242 1.0686 0.2581 0.038 Uiso 1 1 calc R . .
C13 C 0.4211(5) 0.9286(4) 0.2525(3) 0.0293(10) Uani 1 1 d . . .
H13A H 0.3703 0.9773 0.2410 0.035 Uiso 1 1 calc R . .
C14 C 0.3446(5) 0.8043(4) 0.2590(3) 0.0226(9) Uani 1 1 d . . .
H14A H 0.2411 0.7675 0.2506 0.027 Uiso 1 1 calc R . .
C15 C 0.4166(4) 0.7317(4) 0.2778(2) 0.0191(8) Uani 1 1 d . . .
C16 C 0.3361(4) 0.5976(4) 0.2874(3) 0.0177(9) Uani 1 1 d . . .
C17 C 0.2160(4) 0.5141(4) 0.2186(3) 0.0191(9) Uani 1 1 d . . .
H17A H 0.1925 0.5444 0.1666 0.023 Uiso 1 1 calc R . .
C18 C 0.1280(4) 0.3883(4) 0.2218(2) 0.0176(8) Uani 1 1 d . . .
C19 C 0.0031(4) 0.3034(4) 0.1429(3) 0.0213(9) Uani 1 1 d . . .
C20 C -0.0046(6) 0.3317(5) 0.0576(3) 0.0477(15) Uani 1 1 d . . .
H20A H 0.0685 0.4079 0.0477 0.057 Uiso 1 1 calc R . .
C21 C -0.1197(7) 0.2485(6) -0.0139(4) 0.0603(18) Uani 1 1 d . . .
H21A H -0.1241 0.2675 -0.0728 0.072 Uiso 1 1 calc R . .
C22 C -0.2265(6) 0.1396(5) -0.0001(3) 0.0399(13) Uani 1 1 d . . .
H22A H -0.3064 0.0845 -0.0489 0.048 Uiso 1 1 calc R . .
C23 C -0.2181(5) 0.1100(4) 0.0840(3) 0.0350(11) Uani 1 1 d . . .
H23A H -0.2914 0.0336 0.0936 0.042 Uiso 1 1 calc R . .
C24 C -0.1028(5) 0.1915(4) 0.1550(3) 0.0280(10) Uani 1 1 d . . .
H24A H -0.0967 0.1699 0.2131 0.034 Uiso 1 1 calc R . .
C25 C 0.0355(10) -0.1033(8) 0.2839(5) 0.023(3) Uani 0.50 1 d PGU A 1
H25 H 0.0988 -0.0738 0.3425 0.027 Uiso 0.50 1 calc PR A 1
C26 C -0.0856(9) -0.2218(8) 0.2625(5) 0.024(3) Uani 0.50 1 d PGU A 1
H26 H -0.1050 -0.2734 0.3065 0.029 Uiso 0.50 1 calc PR A 1
C27 C -0.1782(7) -0.2649(5) 0.1766(5) 0.034(3) Uani 0.50 1 d PGU A 1
H27 H -0.2609 -0.3459 0.1620 0.041 Uiso 0.50 1 calc PR A 1
C28 C -0.1497(7) -0.1894(6) 0.1122(4) 0.033(3) Uani 0.50 1 d PGU A 1
H28 H -0.2130 -0.2189 0.0536 0.039 Uiso 0.50 1 calc PR A 1
C29 C -0.0287(8) -0.0709(6) 0.1336(5) 0.022(2) Uani 0.50 1 d PGU A 1
H29 H -0.0093 -0.0193 0.0896 0.026 Uiso 0.50 1 calc PR A 1
C30 C 0.0639(8) -0.0278(6) 0.2194(6) 0.024(4) Uani 0.50 1 d PGDU A 1
C31 C 0.1925(4) 0.1008(3) 0.2486(3) 0.0206(9) Uani 1 1 d D . .
C25' C 0.0301(11) -0.0844(8) 0.3091(5) 0.024(3) Uani 0.50 1 d PGU A 2
H25' H 0.0792 -0.0357 0.3688 0.029 Uiso 0.50 1 calc PR A 2
C26' C -0.0795(10) -0.2077(8) 0.2965(5) 0.034(3) Uani 0.50 1 d PGU A 2
H26' H -0.1053 -0.2433 0.3477 0.040 Uiso 0.50 1 calc PR A 2
C27' C -0.1513(8) -0.2789(5) 0.2092(6) 0.042(3) Uani 0.50 1 d PGU A 2
H27' H -0.2261 -0.3632 0.2006 0.050 Uiso 0.50 1 calc PR A 2
C28' C -0.1135(9) -0.2268(7) 0.1344(5) 0.050(3) Uani 0.50 1 d PGU A 2
H28' H -0.1625 -0.2755 0.0747 0.060 Uiso 0.50 1 calc PR A 2
C29' C -0.0039(9) -0.1035(7) 0.1469(6) 0.037(3) Uani 0.50 1 d PGU A 2
H29' H 0.0219 -0.0679 0.0958 0.045 Uiso 0.50 1 calc PR A 2
C30' C 0.0679(9) -0.0323(5) 0.2343(7) 0.020(4) Uani 0.50 1 d PGDU A 2
C32 C 0.2624(4) 0.1482(4) 0.1805(3) 0.0222(9) Uani 1 1 d . A .
H32A H 0.2273 0.0954 0.1215 0.027 Uiso 1 1 calc R . .
C33 C 0.3810(4) 0.2685(4) 0.1926(2) 0.0228(9) Uani 1 1 d D . .
C34 C 0.4678(6) 0.2894(7) 0.1216(4) 0.021(3) Uani 0.50 1 d PGDU A 1
C35 C 0.4090(5) 0.2226(6) 0.0322(4) 0.033(3) Uani 0.50 1 d PGU A 1
H35A H 0.3100 0.1592 0.0148 0.039 Uiso 0.50 1 calc PR A 1
C36 C 0.4949(7) 0.2486(6) -0.0318(3) 0.0407(14) Uani 0.50 1 d PGU A 1
H36A H 0.4547 0.2029 -0.0930 0.049 Uiso 0.50 1 calc PR A 1
C37 C 0.6398(7) 0.3413(6) -0.0064(3) 0.038(2) Uani 0.50 1 d PGU A 1
H37A H 0.6985 0.3590 -0.0502 0.046 Uiso 0.50 1 calc PR A 1
C38 C 0.6987(5) 0.4081(5) 0.0830(4) 0.032(2) Uani 0.50 1 d PGU A 1
H38A H 0.7977 0.4715 0.1004 0.038 Uiso 0.50 1 calc PR A 1
C39 C 0.6127(6) 0.3822(6) 0.1471(3) 0.0255(19) Uani 0.50 1 d PGU A 1
H39A H 0.6530 0.4278 0.2082 0.031 Uiso 0.50 1 calc PR A 1
C34' C 0.4474(7) 0.3151(6) 0.1118(4) 0.025(3) Uani 0.50 1 d PGDU A 2
C35' C 0.4664(8) 0.2282(5) 0.0520(5) 0.026(2) Uani 0.50 1 d PGU A 2
H35B H 0.4409 0.1454 0.0627 0.031 Uiso 0.50 1 calc PR A 2
C36' C 0.5227(8) 0.2626(5) -0.0234(4) 0.0407(14) Uani 0.50 1 d PGU A 2
H36B H 0.5356 0.2033 -0.0642 0.049 Uiso 0.50 1 calc PR A 2
C37' C 0.5600(7) 0.3839(6) -0.0390(3) 0.032(2) Uani 0.50 1 d PGU A 2
H37B H 0.5985 0.4074 -0.0905 0.039 Uiso 0.50 1 calc PR A 2
C38' C 0.5410(6) 0.4707(4) 0.0208(4) 0.028(2) Uani 0.50 1 d PGU . 2
H38B H 0.5667 0.5538 0.0098 0.034 Uiso 0.50 1 d PR A 2
C39' C 0.4847(7) 0.4363(5) 0.0961(3) 0.0206(17) Uani 0.50 1 d PGU A 2
H39B H 0.4715 0.4957 0.1374 0.025 Uiso 0.50 1 d PR A 2
C40 C 0.4417(5) 0.1418(4) 0.4822(3) 0.0311(10) Uani 1 1 d . . .
H40A H 0.4751 0.1255 0.5408 0.047 Uiso 1 1 calc R . .
H40B H 0.5131 0.1502 0.4446 0.047 Uiso 1 1 calc R . .
H40C H 0.3466 0.0711 0.4512 0.047 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
Dy1 O5 2.298(3) . ?
Dy1 O4 2.307(3) . ?
Dy1 O1 2.361(2) . ?
Dy1 O3 2.362(3) . ?
Dy1 O1 2.368(3) 2_666 ?
Dy1 O2 2.376(3) . ?
Dy1 O6 2.430(3) . ?
Dy1 N1 2.510(3) . ?
Dy1 Dy1 3.908(2) 2_666 ?
O1 C8 1.346(4) . ?
O1 Dy1 2.368(3) 2_666 ?
O2 C16 1.289(5) . ?
O3 C18 1.256(5) . ?
O4 C31 1.273(5) . ?
O5 C33 1.265(5) . ?
O6 C40 1.410(5) . ?
O6 H6 0.9500 . ?
N1 C1 1.319(5) . ?
N1 C9 1.363(5) . ?
C1 C2 1.398(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.354(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(6) . ?
C4 C9 1.421(6) . ?
C5 C6 1.353(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.415(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.417(6) . ?
C10 C11 1.379(6) . ?
C10 C15 1.401(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.494(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.504(5) . ?
C19 C24 1.376(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.390(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.497(6) . ?
C31 C32 1.390(6) . ?
C31 C30' 1.522(6) . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9500 . ?
C27' C28' 1.3900 . ?
C27' H27' 0.9500 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C32 C33 1.403(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.483(5) . ?
C33 C34' 1.545(5) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C34' C35' 1.3900 . ?
C34' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' C37' 1.3900 . ?
C36' H36B 0.9500 . ?
C37' C38' 1.3900 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.3900 . ?
C38' C38' 1.437(11) 2_665 ?
C38' H38B 0.9536 . ?
C39' H39B 0.9552 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O5 Dy1 O4 73.78(10) . . ?
O5 Dy1 O1 145.91(10) . . ?
O4 Dy1 O1 139.00(10) . . ?
O5 Dy1 O3 78.31(10) . . ?
O4 Dy1 O3 72.79(10) . . ?
O1 Dy1 O3 115.32(9) . . ?
O5 Dy1 O1 83.62(9) . 2_666 ?
O4 Dy1 O1 127.17(10) . 2_666 ?
O1 Dy1 O1 68.55(10) . 2_666 ?
O3 Dy1 O1 147.63(10) . 2_666 ?
O5 Dy1 O2 79.69(10) . . ?
O4 Dy1 O2 138.40(9) . . ?
O1 Dy1 O2 76.37(9) . . ?
O3 Dy1 O2 70.85(10) . . ?
O1 Dy1 O2 79.69(9) 2_666 . ?
O5 Dy1 O6 108.68(10) . . ?
O4 Dy1 O6 70.79(10) . . ?
O1 Dy1 O6 82.08(9) . . ?
O3 Dy1 O6 138.84(10) . . ?
O1 Dy1 O6 72.55(10) 2_666 . ?
O2 Dy1 O6 149.60(9) . . ?
O5 Dy1 N1 145.13(10) . . ?
O4 Dy1 N1 79.58(11) . . ?
O1 Dy1 N1 66.62(10) . . ?
O3 Dy1 N1 72.53(10) . . ?
O1 Dy1 N1 130.97(9) 2_666 . ?
O2 Dy1 N1 107.54(11) . . ?
O6 Dy1 N1 82.58(11) . . ?
O5 Dy1 Dy1 115.66(7) . 2_666 ?
O4 Dy1 Dy1 145.30(7) . 2_666 ?
O1 Dy1 Dy1 34.33(6) . 2_666 ?
O3 Dy1 Dy1 140.37(7) . 2_666 ?
O1 Dy1 Dy1 34.22(6) 2_666 2_666 ?
O2 Dy1 Dy1 75.47(7) . 2_666 ?
O6 Dy1 Dy1 74.64(7) . 2_666 ?
N1 Dy1 Dy1 99.06(8) . 2_666 ?
C8 O1 Dy1 117.3(2) . . ?
C8 O1 Dy1 131.2(2) . 2_666 ?
Dy1 O1 Dy1 111.45(10) . 2_666 ?
C16 O2 Dy1 133.6(2) . . ?
C18 O3 Dy1 134.0(3) . . ?
C31 O4 Dy1 131.9(3) . . ?
C33 O5 Dy1 134.9(3) . . ?
C40 O6 Dy1 134.5(2) . . ?
C40 O6 H6 112.8 . . ?
Dy1 O6 H6 112.8 . . ?
C1 N1 C9 118.0(4) . . ?
C1 N1 Dy1 127.0(3) . . ?
C9 N1 Dy1 113.0(3) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 124.0(4) . . ?
C3 C4 C9 117.1(4) . . ?
C5 C4 C9 118.9(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
O1 C8 C7 123.8(4) . . ?
O1 C8 C9 118.3(3) . . ?
C7 C8 C9 117.9(4) . . ?
N1 C9 C8 117.1(3) . . ?
N1 C9 C4 122.0(4) . . ?
C8 C9 C4 120.8(4) . . ?
C11 C10 C15 120.3(4) . . ?
C11 C10 H10A 119.9 . . ?
C15 C10 H10A 119.9 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 C16 121.8(4) . . ?
C10 C15 C16 119.7(3) . . ?
O2 C16 C17 125.3(4) . . ?
O2 C16 C15 116.4(3) . . ?
C17 C16 C15 118.3(3) . . ?
C16 C17 C18 123.6(4) . . ?
C16 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
O3 C18 C17 123.8(4) . . ?
O3 C18 C19 116.2(4) . . ?
C17 C18 C19 120.0(4) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 C18 119.1(4) . . ?
C20 C19 C18 121.9(4) . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 122.9(6) . . ?
C25 C30 C31 117.0(6) . . ?
O4 C31 C32 124.2(3) . . ?
O4 C31 C30 120.2(5) . . ?
C32 C31 C30 115.6(5) . . ?
O4 C31 C30' 112.1(5) . . ?
C32 C31 C30' 123.4(5) . . ?
C30 C31 C30' 9.0(7) . . ?
C26' C25' C30' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C30' C25' H25' 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C29' C28' C27' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' C31 120.3(6) . . ?
C25' C30' C31 119.6(6) . . ?
C31 C32 C33 124.6(3) . . ?
C31 C32 H32A 117.7 . . ?
C33 C32 H32A 117.7 . . ?
O5 C33 C32 123.9(4) . . ?
O5 C33 C34 118.6(4) . . ?
C32 C33 C34 116.8(4) . . ?
O5 C33 C34' 114.7(4) . . ?
C32 C33 C34' 120.8(4) . . ?
C34 C33 C34' 17.6(4) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 122.6(4) . . ?
C39 C34 C33 117.3(4) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
C35' C34' C39' 120.0 . . ?
C35' C34' C33 116.8(4) . . ?
C39' C34' C33 123.2(4) . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C35' C36' H36B 120.0 . . ?
C37' C36' H36B 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' H37B 120.0 . . ?
C38' C37' H37B 120.0 . . ?
C39' C38' C37' 120.0 . . ?
C39' C38' C38' 105.4(7) . 2_665 ?
C37' C38' C38' 115.1(7) . 2_665 ?
C39' C38' H38B 120.2 . . ?
C37' C38' H38B 119.8 . . ?
C38' C38' H38B 46.3 2_665 . ?
C38' C39' C34' 120.0 . . ?
C38' C39' H39B 120.3 . . ?
C34' C39' H39B 119.7 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O5 Dy1 O1 C8 139.0(2) . . . . ?
O4 Dy1 O1 C8 -61.1(3) . . . . ?
O3 Dy1 O1 C8 31.5(3) . . . . ?
O1 Dy1 O1 C8 176.4(3) 2_666 . . . ?
O2 Dy1 O1 C8 92.3(3) . . . . ?
O6 Dy1 O1 C8 -109.3(3) . . . . ?
N1 Dy1 O1 C8 -24.0(2) . . . . ?
Dy1 Dy1 O1 C8 176.4(3) 2_666 . . . ?
O5 Dy1 O1 Dy1 -37.5(2) . . . 2_666 ?
O4 Dy1 O1 Dy1 122.52(14) . . . 2_666 ?
O3 Dy1 O1 Dy1 -144.89(11) . . . 2_666 ?
O1 Dy1 O1 Dy1 0.002(2) 2_666 . . 2_666 ?
O2 Dy1 O1 Dy1 -84.11(12) . . . 2_666 ?
O6 Dy1 O1 Dy1 74.31(12) . . . 2_666 ?
N1 Dy1 O1 Dy1 159.61(15) . . . 2_666 ?
O5 Dy1 O2 C16 57.5(3) . . . . ?
O4 Dy1 O2 C16 6.8(4) . . . . ?
O1 Dy1 O2 C16 -147.0(3) . . . . ?
O3 Dy1 O2 C16 -23.6(3) . . . . ?
O1 Dy1 O2 C16 142.8(3) 2_666 . . . ?
O6 Dy1 O2 C16 167.0(3) . . . . ?
N1 Dy1 O2 C16 -87.3(3) . . . . ?
Dy1 Dy1 O2 C16 177.6(3) 2_666 . . . ?
O5 Dy1 O3 C18 -49.8(3) . . . . ?
O4 Dy1 O3 C18 -126.2(3) . . . . ?
O1 Dy1 O3 C18 97.1(3) . . . . ?
O1 Dy1 O3 C18 7.6(4) 2_666 . . . ?
O2 Dy1 O3 C18 33.2(3) . . . . ?
O6 Dy1 O3 C18 -154.9(3) . . . . ?
N1 Dy1 O3 C18 149.6(3) . . . . ?
Dy1 Dy1 O3 C18 66.5(4) 2_666 . . . ?
O5 Dy1 O4 C31 -28.6(3) . . . . ?
O1 Dy1 O4 C31 163.0(3) . . . . ?
O3 Dy1 O4 C31 53.9(3) . . . . ?
O1 Dy1 O4 C31 -97.1(3) 2_666 . . . ?
O2 Dy1 O4 C31 24.0(4) . . . . ?
O6 Dy1 O4 C31 -145.6(4) . . . . ?
N1 Dy1 O4 C31 128.7(3) . . . . ?
Dy1 Dy1 O4 C31 -140.4(3) 2_666 . . . ?
O4 Dy1 O5 C33 18.6(4) . . . . ?
O1 Dy1 O5 C33 -174.9(3) . . . . ?
O3 Dy1 O5 C33 -56.7(4) . . . . ?
O1 Dy1 O5 C33 150.3(4) 2_666 . . . ?
O2 Dy1 O5 C33 -129.0(4) . . . . ?
O6 Dy1 O5 C33 81.2(4) . . . . ?
N1 Dy1 O5 C33 -23.1(5) . . . . ?
Dy1 Dy1 O5 C33 162.7(4) 2_666 . . . ?
O5 Dy1 O6 C40 -34.8(4) . . . . ?
O4 Dy1 O6 C40 29.7(4) . . . . ?
O1 Dy1 O6 C40 178.5(4) . . . . ?
O3 Dy1 O6 C40 58.7(4) . . . . ?
O1 Dy1 O6 C40 -111.6(4) 2_666 . . . ?
O2 Dy1 O6 C40 -136.5(4) . . . . ?
N1 Dy1 O6 C40 111.2(4) . . . . ?
Dy1 Dy1 O6 C40 -147.2(4) 2_666 . . . ?
O5 Dy1 N1 C1 21.4(5) . . . . ?
O4 Dy1 N1 C1 -19.1(4) . . . . ?
O1 Dy1 N1 C1 -175.4(4) . . . . ?
O3 Dy1 N1 C1 56.0(4) . . . . ?
O1 Dy1 N1 C1 -149.9(3) 2_666 . . . ?
O2 Dy1 N1 C1 118.6(4) . . . . ?
O6 Dy1 N1 C1 -90.8(4) . . . . ?
Dy1 Dy1 N1 C1 -163.9(4) 2_666 . . . ?
O5 Dy1 N1 C9 -142.3(2) . . . . ?
O4 Dy1 N1 C9 177.2(3) . . . . ?
O1 Dy1 N1 C9 21.0(2) . . . . ?
O3 Dy1 N1 C9 -107.7(3) . . . . ?
O1 Dy1 N1 C9 46.4(3) 2_666 . . . ?
O2 Dy1 N1 C9 -45.1(3) . . . . ?
O6 Dy1 N1 C9 105.5(3) . . . . ?
Dy1 Dy1 N1 C9 32.4(3) 2_666 . . . ?
C9 N1 C1 C2 -0.1(7) . . . . ?
Dy1 N1 C1 C2 -163.0(4) . . . . ?
N1 C1 C2 C3 2.1(8) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 178.6(5) . . . . ?
C2 C3 C4 C9 -1.3(7) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C9 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
Dy1 O1 C8 C7 -154.1(3) . . . . ?
Dy1 O1 C8 C7 21.5(5) 2_666 . . . ?
Dy1 O1 C8 C9 25.4(4) . . . . ?
Dy1 O1 C8 C9 -159.0(2) 2_666 . . . ?
C6 C7 C8 O1 -177.3(4) . . . . ?
C6 C7 C8 C9 3.2(6) . . . . ?
C1 N1 C9 C8 177.7(4) . . . . ?
Dy1 N1 C9 C8 -17.0(4) . . . . ?
C1 N1 C9 C4 -2.7(6) . . . . ?
Dy1 N1 C9 C4 162.6(3) . . . . ?
O1 C8 C9 N1 -4.2(5) . . . . ?
C7 C8 C9 N1 175.3(4) . . . . ?
O1 C8 C9 C4 176.2(3) . . . . ?
C7 C8 C9 C4 -4.3(5) . . . . ?
C3 C4 C9 N1 3.4(6) . . . . ?
C5 C4 C9 N1 -176.5(4) . . . . ?
C3 C4 C9 C8 -177.0(4) . . . . ?
C5 C4 C9 C8 3.1(6) . . . . ?
C15 C10 C11 C12 3.0(6) . . . . ?
C10 C11 C12 C13 -2.1(7) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C10 -0.6(6) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C11 C10 C15 C14 -1.6(6) . . . . ?
C11 C10 C15 C16 179.3(4) . . . . ?
Dy1 O2 C16 C17 12.9(6) . . . . ?
Dy1 O2 C16 C15 -163.9(2) . . . . ?
C14 C15 C16 O2 -131.3(4) . . . . ?
C10 C15 C16 O2 47.8(5) . . . . ?
C14 C15 C16 C17 51.7(5) . . . . ?
C10 C15 C16 C17 -129.3(4) . . . . ?
O2 C16 C17 C18 6.3(6) . . . . ?
C15 C16 C17 C18 -176.9(4) . . . . ?
Dy1 O3 C18 C17 -31.1(5) . . . . ?
Dy1 O3 C18 C19 149.2(3) . . . . ?
C16 C17 C18 O3 2.2(6) . . . . ?
C16 C17 C18 C19 -178.0(4) . . . . ?
O3 C18 C19 C24 15.4(5) . . . . ?
C17 C18 C19 C24 -164.3(4) . . . . ?
O3 C18 C19 C20 -161.4(4) . . . . ?
C17 C18 C19 C20 18.8(6) . . . . ?
C24 C19 C20 C21 1.1(8) . . . . ?
C18 C19 C20 C21 178.0(5) . . . . ?
C19 C20 C21 C22 0.9(10) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C20 C19 C24 C23 -2.1(7) . . . . ?
C18 C19 C24 C23 -179.0(4) . . . . ?
C22 C23 C24 C19 1.0(7) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C31 -177.4(9) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 177.5(8) . . . . ?
Dy1 O4 C31 C32 28.2(6) . . . . ?
Dy1 O4 C31 C30 -152.6(5) . . . . ?
Dy1 O4 C31 C30' -157.1(5) . . . . ?
C29 C30 C31 O4 148.0(5) . . . . ?
C25 C30 C31 O4 -29.4(7) . . . . ?
C29 C30 C31 C32 -32.8(9) . . . . ?
C25 C30 C31 C32 149.8(4) . . . . ?
C29 C30 C31 C30' 176(5) . . . . ?
C25 C30 C31 C30' -2(5) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
C28' C29' C30' C31 177.3(9) . . . . ?
C26' C25' C30' C29' 0.0 . . . . ?
C26' C25' C30' C31 -177.3(8) . . . . ?
O4 C31 C30' C29' 171.0(5) . . . . ?
C32 C31 C30' C29' -14.3(10) . . . . ?
C30 C31 C30' C29' 17(4) . . . . ?
O4 C31 C30' C25' -11.6(7) . . . . ?
C32 C31 C30' C25' 163.0(5) . . . . ?
C30 C31 C30' C25' -166(5) . . . . ?
O4 C31 C32 C33 -3.5(6) . . . . ?
C30 C31 C32 C33 177.3(5) . . . . ?
C30' C31 C32 C33 -177.5(6) . . . . ?
Dy1 O5 C33 C32 -7.6(6) . . . . ?
Dy1 O5 C33 C34 -177.5(4) . . . . ?
Dy1 O5 C33 C34' 163.3(3) . . . . ?
C31 C32 C33 O5 -7.0(7) . . . . ?
C31 C32 C33 C34 163.0(5) . . . . ?
C31 C32 C33 C34' -177.5(4) . . . . ?
O5 C33 C34 C35 -162.5(4) . . . . ?
C32 C33 C34 C35 26.9(6) . . . . ?
C34' C33 C34 C35 -81.0(14) . . . . ?
O5 C33 C34 C39 16.0(7) . . . . ?
C32 C33 C34 C39 -154.6(4) . . . . ?
C34' C33 C34 C39 97.5(15) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 178.5(7) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 -178.5(6) . . . . ?
O5 C33 C34' C35' 146.1(4) . . . . ?
C32 C33 C34' C35' -42.6(6) . . . . ?
C34 C33 C34' C35' 39.0(13) . . . . ?
O5 C33 C34' C39' -35.3(6) . . . . ?
C32 C33 C34' C39' 136.0(4) . . . . ?
C34 C33 C34' C39' -142.4(16) . . . . ?
C39' C34' C35' C36' 0.0 . . . . ?
C33 C34' C35' C36' 178.6(6) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C36' C37' C38' C38' -127.6(8) . . . 2_665 ?
C37' C38' C39' C34' 0.0 . . . . ?
C38' C38' C39' C34' 131.9(8) 2_665 . . . ?
C35' C34' C39' C38' 0.0 . . . . ?
C33 C34' C39' C38' -178.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O2 0.95 1.89 2.678(4) 138.7 2_666

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.258
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1448501'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Ho N O6'
_chemical_formula_weight         787.60

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.345(2)
_cell_length_b                   11.963(2)
_cell_length_c                   15.200(3)
_cell_angle_alpha                96.96(3)
_cell_angle_beta                 98.56(3)
_cell_angle_gamma                115.21(3)
_cell_volume                     1646.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5871
_cell_measurement_theta_min      2.2323
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13902
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5785
_reflns_number_gt                5313
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0232(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5785
_refine_ls_number_parameters     488
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.132
_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
Ho1 Ho 0.352336(19) 0.371873(17) 0.398085(12) 0.01448(10) Uani 1 1 d . . .
O1 O 0.3952(3) 0.5048(3) 0.53820(18) 0.0159(6) Uani 1 1 d . . .
O2 O 0.3876(3) 0.5665(3) 0.35814(19) 0.0186(7) Uani 1 1 d . . .
O3 O 0.1461(3) 0.3384(3) 0.2889(2) 0.0196(7) Uani 1 1 d . . .
O4 O 0.2337(3) 0.1600(3) 0.3318(2) 0.0216(7) Uani 1 1 d . A .
O5 O 0.4300(3) 0.3542(3) 0.2657(2) 0.0230(7) Uani 1 1 d . A .
O6 O 0.4269(3) 0.2562(3) 0.4963(2) 0.0254(7) Uani 1 1 d . . .
H6 H 0.4524 0.2954 0.5587 0.030 Uiso 1 1 calc R . .
N1 N 0.1377(4) 0.3003(4) 0.4708(2) 0.0230(9) Uani 1 1 d . . .
C1 C 0.0126(5) 0.1945(5) 0.4419(3) 0.0350(13) Uani 1 1 d . . .
H1A H 0.0097 0.1279 0.3994 0.042 Uiso 1 1 calc R . .
C2 C -0.1157(5) 0.1774(6) 0.4719(4) 0.0443(16) Uani 1 1 d . . .
H2A H -0.2028 0.1002 0.4502 0.053 Uiso 1 1 calc R . .
C3 C -0.1142(5) 0.2712(6) 0.5318(3) 0.0379(14) Uani 1 1 d . . .
H3A H -0.2005 0.2595 0.5525 0.046 Uiso 1 1 calc R . .
C4 C 0.0135(5) 0.3858(5) 0.5636(3) 0.0273(11) Uani 1 1 d . . .
C5 C 0.0228(5) 0.4888(5) 0.6237(3) 0.0324(12) Uani 1 1 d . . .
H5A H -0.0612 0.4843 0.6444 0.039 Uiso 1 1 calc R . .
C6 C 0.1530(6) 0.5954(5) 0.6523(4) 0.0366(13) Uani 1 1 d . . .
H6A H 0.1586 0.6653 0.6928 0.044 Uiso 1 1 calc R . .
C7 C 0.2797(5) 0.6040(5) 0.6229(3) 0.0261(11) Uani 1 1 d . . .
H7A H 0.3685 0.6801 0.6434 0.031 Uiso 1 1 calc R . .
C8 C 0.2774(5) 0.5051(4) 0.5656(3) 0.0184(9) Uani 1 1 d . . .
C9 C 0.1407(5) 0.3945(4) 0.5325(3) 0.0207(10) Uani 1 1 d . . .
C10 C 0.5688(5) 0.7854(4) 0.2892(3) 0.0238(10) Uani 1 1 d . . .
H10A H 0.6207 0.7384 0.3034 0.029 Uiso 1 1 calc R . .
C11 C 0.6437(5) 0.9097(5) 0.2797(3) 0.0293(11) Uani 1 1 d . . .
H11A H 0.7467 0.9462 0.2847 0.035 Uiso 1 1 calc R . .
C12 C 0.5703(6) 0.9809(5) 0.2629(3) 0.0318(12) Uani 1 1 d . . .
H12A H 0.6227 1.0665 0.2586 0.038 Uiso 1 1 calc R . .
C13 C 0.4199(5) 0.9260(5) 0.2527(3) 0.0295(11) Uani 1 1 d . . .
H13A H 0.3691 0.9747 0.2413 0.035 Uiso 1 1 calc R . .
C14 C 0.3422(5) 0.8012(4) 0.2587(3) 0.0230(10) Uani 1 1 d . . .
H14A H 0.2385 0.7642 0.2499 0.028 Uiso 1 1 calc R . .
C15 C 0.4160(5) 0.7301(4) 0.2776(3) 0.0187(9) Uani 1 1 d . . .
C16 C 0.3353(5) 0.5960(4) 0.2874(3) 0.0186(10) Uani 1 1 d . . .
C17 C 0.2159(4) 0.5130(4) 0.2189(3) 0.0179(9) Uani 1 1 d . . .
H17A H 0.1925 0.5433 0.1669 0.022 Uiso 1 1 calc R . .
C18 C 0.1272(5) 0.3865(4) 0.2218(3) 0.0193(10) Uani 1 1 d . . .
C19 C 0.0025(5) 0.3018(4) 0.1437(3) 0.0210(10) Uani 1 1 d . . .
C20 C -0.0067(6) 0.3282(6) 0.0572(4) 0.0473(16) Uani 1 1 d . . .
H20A H 0.0666 0.4038 0.0468 0.057 Uiso 1 1 calc R . .
C21 C -0.1219(7) 0.2453(6) -0.0145(4) 0.062(2) Uani 1 1 d . . .
H21A H -0.1262 0.2637 -0.0736 0.074 Uiso 1 1 calc R . .
C22 C -0.2291(6) 0.1371(5) 0.0003(4) 0.0398(14) Uani 1 1 d . . .
H22A H -0.3096 0.0818 -0.0481 0.048 Uiso 1 1 calc R . .
C23 C -0.2200(6) 0.1090(5) 0.0847(4) 0.0364(13) Uani 1 1 d . . .
H23A H -0.2935 0.0335 0.0949 0.044 Uiso 1 1 calc R . .
C24 C -0.1039(5) 0.1905(5) 0.1551(3) 0.0298(11) Uani 1 1 d . . .
H24A H -0.0975 0.1687 0.2131 0.036 Uiso 1 1 calc R . .
C25 C 0.0376(10) -0.1034(9) 0.2832(5) 0.026(3) Uani 0.50 1 d PGU A 1
H25 H 0.1014 -0.0746 0.3417 0.031 Uiso 0.50 1 calc PR A 1
C26 C -0.0835(10) -0.2215(8) 0.2616(5) 0.028(3) Uani 0.50 1 d PGU A 1
H26 H -0.1024 -0.2735 0.3053 0.034 Uiso 0.50 1 calc PR A 1
C27 C -0.1770(7) -0.2636(6) 0.1760(6) 0.028(3) Uani 0.50 1 d PGU A 1
H27 H -0.2597 -0.3444 0.1613 0.034 Uiso 0.50 1 calc PR A 1
C28 C -0.1493(7) -0.1875(7) 0.1120(4) 0.031(3) Uani 0.50 1 d PGU A 1
H28 H -0.2132 -0.2163 0.0536 0.038 Uiso 0.50 1 calc PR A 1
C29 C -0.0283(8) -0.0693(6) 0.1336(6) 0.021(3) Uani 0.50 1 d PGU A 1
H29 H -0.0094 -0.0173 0.0899 0.026 Uiso 0.50 1 calc PR A 1
C30 C 0.0652(8) -0.0273(6) 0.2192(7) 0.024(4) Uani 0.50 1 d PGDU A 1
C31 C 0.1941(4) 0.1015(4) 0.2496(3) 0.0207(10) Uani 1 1 d D . .
C25' C 0.0314(10) -0.0832(8) 0.3095(5) 0.020(3) Uani 0.50 1 d PGU A 2
H25' H 0.0805 -0.0348 0.3692 0.024 Uiso 0.50 1 calc PR A 2
C26' C -0.0780(10) -0.2062(8) 0.2969(5) 0.027(3) Uani 0.50 1 d PGU A 2
H26' H -0.1038 -0.2418 0.3481 0.033 Uiso 0.50 1 calc PR A 2
C27' C -0.1498(8) -0.2771(5) 0.2095(6) 0.042(4) Uani 0.50 1 d PGU A 2
H27' H -0.2246 -0.3612 0.2010 0.050 Uiso 0.50 1 calc PR A 2
C28' C -0.1121(9) -0.2250(7) 0.1347(5) 0.047(3) Uani 0.50 1 d PGU A 2
H28' H -0.1611 -0.2735 0.0750 0.056 Uiso 0.50 1 calc PR A 2
C29' C -0.0026(9) -0.1021(8) 0.1472(6) 0.037(3) Uani 0.50 1 d PGU A 2
H29' H 0.0231 -0.0665 0.0960 0.044 Uiso 0.50 1 calc PR A 2
C30' C 0.0691(9) -0.0311(5) 0.2346(7) 0.018(4) Uani 0.50 1 d PGDU A 2
C32 C 0.2640(5) 0.1487(4) 0.1805(3) 0.0244(10) Uani 1 1 d . A .
H32A H 0.2298 0.0959 0.1216 0.029 Uiso 1 1 calc R . .
C33 C 0.3826(5) 0.2705(4) 0.1933(3) 0.0243(10) Uani 1 1 d D . .
C34 C 0.4705(7) 0.2909(7) 0.1221(4) 0.024(3) Uani 0.50 1 d PGDU A 1
C35 C 0.4125(6) 0.2244(7) 0.0326(5) 0.032(3) Uani 0.50 1 d PGU A 1
H35A H 0.3137 0.1607 0.0150 0.038 Uiso 0.50 1 calc PR A 1
C36 C 0.4990(8) 0.2510(7) -0.0312(3) 0.0413(16) Uani 0.50 1 d PGU A 1
H36A H 0.4594 0.2056 -0.0924 0.050 Uiso 0.50 1 calc PR A 1
C37 C 0.6436(8) 0.3442(7) -0.0054(4) 0.037(3) Uani 0.50 1 d PGU A 1
H37A H 0.7027 0.3625 -0.0490 0.044 Uiso 0.50 1 calc PR A 1
C38 C 0.7016(5) 0.4107(6) 0.0841(4) 0.035(2) Uani 0.50 1 d PGU A 1
H38A H 0.8004 0.4744 0.1017 0.042 Uiso 0.50 1 calc PR A 1
C39 C 0.6150(7) 0.3840(6) 0.1478(3) 0.026(2) Uani 0.50 1 d PGU A 1
H39A H 0.6547 0.4295 0.2090 0.031 Uiso 0.50 1 calc PR A 1
C34' C 0.4485(8) 0.3165(6) 0.1123(4) 0.023(3) Uani 0.50 1 d PGDU A 2
C35' C 0.4677(9) 0.2302(5) 0.0525(5) 0.025(3) Uani 0.50 1 d PGU A 2
H35B H 0.4424 0.1476 0.0631 0.030 Uiso 0.50 1 calc PR A 2
C36' C 0.5241(8) 0.2650(6) -0.0229(4) 0.0413(16) Uani 0.50 1 d PGU A 2
H36B H 0.5372 0.2061 -0.0638 0.050 Uiso 0.50 1 calc PR A 2
C37' C 0.5612(7) 0.3859(7) -0.0384(4) 0.031(2) Uani 0.50 1 d PGU A 2
H37B H 0.5997 0.4096 -0.0899 0.037 Uiso 0.50 1 calc PR A 2
C38' C 0.5419(7) 0.4721(5) 0.0214(4) 0.028(2) Uani 0.50 1 d PGU . 2
H38B H 0.5675 0.5556 0.0107 0.034 Uiso 0.50 1 d PR A 2
C39' C 0.4856(7) 0.4374(6) 0.0968(4) 0.023(2) Uani 0.50 1 d PGU A 2
H39B H 0.4723 0.4969 0.1381 0.027 Uiso 0.50 1 d PR A 2
C40 C 0.4417(6) 0.1433(5) 0.4826(3) 0.0308(11) Uani 1 1 d . . .
H40A H 0.4751 0.1277 0.5415 0.046 Uiso 1 1 calc R . .
H40B H 0.5134 0.1516 0.4452 0.046 Uiso 1 1 calc R . .
H40C H 0.3467 0.0726 0.4517 0.046 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
Ho1 O5 2.294(3) . ?
Ho1 O4 2.304(3) . ?
Ho1 O3 2.350(3) . ?
Ho1 O1 2.356(3) 2_666 ?
Ho1 O1 2.358(3) . ?
Ho1 O2 2.368(3) . ?
Ho1 O6 2.410(3) . ?
Ho1 N1 2.495(4) . ?
Ho1 Ho1 3.903(2) 2_666 ?
O1 C8 1.346(5) . ?
O1 Ho1 2.356(3) 2_666 ?
O2 C16 1.287(5) . ?
O3 C18 1.260(5) . ?
O4 C31 1.268(5) . ?
O5 C33 1.269(5) . ?
O6 C40 1.416(5) . ?
O6 H6 0.9500 . ?
N1 C1 1.331(6) . ?
N1 C9 1.362(6) . ?
C1 C2 1.408(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.350(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(7) . ?
C4 C9 1.431(6) . ?
C5 C6 1.363(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.414(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(6) . ?
C10 C11 1.392(7) . ?
C10 C15 1.402(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.499(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.408(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.497(6) . ?
C19 C24 1.371(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.391(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.365(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.503(6) . ?
C31 C32 1.403(6) . ?
C31 C30' 1.523(6) . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9500 . ?
C27' C28' 1.3900 . ?
C27' H27' 0.9500 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C32 C33 1.415(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.491(6) . ?
C33 C34' 1.541(5) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C34' C35' 1.3900 . ?
C34' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' C37' 1.3900 . ?
C36' H36B 0.9500 . ?
C37' C38' 1.3900 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.3900 . ?
C38' C38' 1.433(11) 2_665 ?
C38' H38B 0.9600 . ?
C39' H39B 0.9601 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O5 Ho1 O4 74.15(11) . . ?
O5 Ho1 O3 78.48(11) . . ?
O4 Ho1 O3 72.68(11) . . ?
O5 Ho1 O1 83.44(10) . 2_666 ?
O4 Ho1 O1 127.20(11) . 2_666 ?
O3 Ho1 O1 147.82(10) . 2_666 ?
O5 Ho1 O1 145.34(10) . . ?
O4 Ho1 O1 139.14(10) . . ?
O3 Ho1 O1 115.54(10) . . ?
O1 Ho1 O1 68.23(11) 2_666 . ?
O5 Ho1 O2 79.45(11) . . ?
O4 Ho1 O2 138.47(10) . . ?
O3 Ho1 O2 71.01(11) . . ?
O1 Ho1 O2 79.70(10) 2_666 . ?
O1 Ho1 O2 76.26(10) . . ?
O5 Ho1 O6 108.97(11) . . ?
O4 Ho1 O6 70.61(11) . . ?
O3 Ho1 O6 138.42(11) . . ?
O1 Ho1 O6 72.81(11) 2_666 . ?
O1 Ho1 O6 82.06(10) . . ?
O2 Ho1 O6 149.80(11) . . ?
O5 Ho1 N1 145.39(11) . . ?
O4 Ho1 N1 79.58(12) . . ?
O3 Ho1 N1 72.40(11) . . ?
O1 Ho1 N1 130.91(11) 2_666 . ?
O1 Ho1 N1 66.87(11) . . ?
O2 Ho1 N1 107.47(12) . . ?
O6 Ho1 N1 82.36(12) . . ?
O5 Ho1 Ho1 115.33(8) . 2_666 ?
O4 Ho1 Ho1 145.27(8) . 2_666 ?
O3 Ho1 Ho1 140.49(8) . 2_666 ?
O1 Ho1 Ho1 34.13(7) 2_666 2_666 ?
O1 Ho1 Ho1 34.10(7) . 2_666 ?
O2 Ho1 Ho1 75.44(8) . 2_666 ?
O6 Ho1 Ho1 74.81(8) . 2_666 ?
N1 Ho1 Ho1 99.10(9) . 2_666 ?
C8 O1 Ho1 130.8(3) . 2_666 ?
C8 O1 Ho1 117.3(3) . . ?
Ho1 O1 Ho1 111.77(11) 2_666 . ?
C16 O2 Ho1 133.5(3) . . ?
C18 O3 Ho1 134.2(3) . . ?
C31 O4 Ho1 132.3(3) . . ?
C33 O5 Ho1 134.6(3) . . ?
C40 O6 Ho1 134.9(3) . . ?
C40 O6 H6 112.6 . . ?
Ho1 O6 H6 112.6 . . ?
C1 N1 C9 118.1(4) . . ?
C1 N1 Ho1 127.0(3) . . ?
C9 N1 Ho1 113.1(3) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 124.0(4) . . ?
C5 C4 C9 119.4(4) . . ?
C3 C4 C9 116.6(5) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
O1 C8 C7 124.6(4) . . ?
O1 C8 C9 117.5(4) . . ?
C7 C8 C9 117.9(4) . . ?
N1 C9 C8 117.3(4) . . ?
N1 C9 C4 122.5(4) . . ?
C8 C9 C4 120.2(4) . . ?
C11 C10 C15 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C15 C10 H10A 120.3 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 119.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C10 C15 C16 119.3(4) . . ?
O2 C16 C17 125.2(4) . . ?
O2 C16 C15 116.3(4) . . ?
C17 C16 C15 118.4(4) . . ?
C16 C17 C18 123.9(4) . . ?
C16 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 . . ?
O3 C18 C17 123.0(4) . . ?
O3 C18 C19 116.4(4) . . ?
C17 C18 C19 120.6(4) . . ?
C24 C19 C20 117.6(4) . . ?
C24 C19 C18 119.9(4) . . ?
C20 C19 C18 122.3(4) . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 121.9(5) . . ?
C19 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 123.4(6) . . ?
C25 C30 C31 116.5(6) . . ?
O4 C31 C32 124.2(4) . . ?
O4 C31 C30 121.2(6) . . ?
C32 C31 C30 114.6(5) . . ?
O4 C31 C30' 112.8(5) . . ?
C32 C31 C30' 122.7(5) . . ?
C30 C31 C30' 9.3(7) . . ?
C26' C25' C30' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C30' C25' H25' 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C28' C27' C26' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' C31 120.7(6) . . ?
C25' C30' C31 119.2(6) . . ?
C31 C32 C33 123.8(4) . . ?
C31 C32 H32A 118.1 . . ?
C33 C32 H32A 118.1 . . ?
O5 C33 C32 124.4(4) . . ?
O5 C33 C34 118.8(4) . . ?
C32 C33 C34 116.0(5) . . ?
O5 C33 C34' 114.8(4) . . ?
C32 C33 C34' 120.2(5) . . ?
C34 C33 C34' 18.0(4) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 122.9(5) . . ?
C39 C34 C33 117.1(5) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
C35' C34' C39' 120.0 . . ?
C35' C34' C33 117.1(5) . . ?
C39' C34' C33 122.9(5) . . ?
C36' C35' C34' 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C35' C36' H36B 120.0 . . ?
C37' C36' H36B 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' H37B 120.0 . . ?
C38' C37' H37B 120.0 . . ?
C39' C38' C37' 120.0 . . ?
C39' C38' C38' 105.7(8) . 2_665 ?
C37' C38' C38' 114.0(8) . 2_665 ?
C39' C38' H38B 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C38' C38' H38B 47.2 2_665 . ?
C38' C39' C34' 120.0 . . ?
C38' C39' H39B 120.0 . . ?
C34' C39' H39B 120.0 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O5 Ho1 O1 C8 138.4(3) . . . . ?
O4 Ho1 O1 C8 -61.9(3) . . . . ?
O3 Ho1 O1 C8 30.9(3) . . . . ?
O1 Ho1 O1 C8 175.9(3) 2_666 . . . ?
O2 Ho1 O1 C8 91.7(3) . . . . ?
O6 Ho1 O1 C8 -109.5(3) . . . . ?
N1 Ho1 O1 C8 -24.5(3) . . . . ?
Ho1 Ho1 O1 C8 175.9(3) 2_666 . . . ?
O5 Ho1 O1 Ho1 -37.4(2) . . . 2_666 ?
O4 Ho1 O1 Ho1 122.24(15) . . . 2_666 ?
O3 Ho1 O1 Ho1 -145.01(11) . . . 2_666 ?
O1 Ho1 O1 Ho1 0.0 2_666 . . 2_666 ?
O2 Ho1 O1 Ho1 -84.23(12) . . . 2_666 ?
O6 Ho1 O1 Ho1 74.59(13) . . . 2_666 ?
N1 Ho1 O1 Ho1 159.63(16) . . . 2_666 ?
O5 Ho1 O2 C16 57.2(3) . . . . ?
O4 Ho1 O2 C16 6.1(4) . . . . ?
O3 Ho1 O2 C16 -24.2(3) . . . . ?
O1 Ho1 O2 C16 142.3(4) 2_666 . . . ?
O1 Ho1 O2 C16 -147.8(4) . . . . ?
O6 Ho1 O2 C16 166.9(3) . . . . ?
N1 Ho1 O2 C16 -87.8(4) . . . . ?
Ho1 Ho1 O2 C16 177.0(4) 2_666 . . . ?
O5 Ho1 O3 C18 -49.0(4) . . . . ?
O4 Ho1 O3 C18 -125.8(4) . . . . ?
O1 Ho1 O3 C18 8.1(5) 2_666 . . . ?
O1 Ho1 O3 C18 97.4(4) . . . . ?
O2 Ho1 O3 C18 33.7(4) . . . . ?
O6 Ho1 O3 C18 -154.6(3) . . . . ?
N1 Ho1 O3 C18 150.0(4) . . . . ?
Ho1 Ho1 O3 C18 67.1(4) 2_666 . . . ?
O5 Ho1 O4 C31 -28.2(4) . . . . ?
O3 Ho1 O4 C31 54.4(4) . . . . ?
O1 Ho1 O4 C31 -96.8(4) 2_666 . . . ?
O1 Ho1 O4 C31 163.6(3) . . . . ?
O2 Ho1 O4 C31 24.4(4) . . . . ?
O6 Ho1 O4 C31 -145.5(4) . . . . ?
N1 Ho1 O4 C31 129.0(4) . . . . ?
Ho1 Ho1 O4 C31 -140.0(3) 2_666 . . . ?
O4 Ho1 O5 C33 18.1(4) . . . . ?
O3 Ho1 O5 C33 -56.9(4) . . . . ?
O1 Ho1 O5 C33 149.8(4) 2_666 . . . ?
O1 Ho1 O5 C33 -175.5(4) . . . . ?
O2 Ho1 O5 C33 -129.5(4) . . . . ?
O6 Ho1 O5 C33 80.6(4) . . . . ?
N1 Ho1 O5 C33 -23.9(5) . . . . ?
Ho1 Ho1 O5 C33 162.3(4) 2_666 . . . ?
O5 Ho1 O6 C40 -35.0(4) . . . . ?
O4 Ho1 O6 C40 29.7(4) . . . . ?
O3 Ho1 O6 C40 58.9(5) . . . . ?
O1 Ho1 O6 C40 -111.6(4) 2_666 . . . ?
O1 Ho1 O6 C40 178.8(4) . . . . ?
O2 Ho1 O6 C40 -136.9(4) . . . . ?
N1 Ho1 O6 C40 111.3(4) . . . . ?
Ho1 Ho1 O6 C40 -147.1(4) 2_666 . . . ?
O5 Ho1 N1 C1 22.3(5) . . . . ?
O4 Ho1 N1 C1 -18.7(4) . . . . ?
O3 Ho1 N1 C1 56.3(4) . . . . ?
O1 Ho1 N1 C1 -149.5(4) 2_666 . . . ?
O1 Ho1 N1 C1 -174.9(4) . . . . ?
O2 Ho1 N1 C1 119.1(4) . . . . ?
O6 Ho1 N1 C1 -90.3(4) . . . . ?
Ho1 Ho1 N1 C1 -163.5(4) 2_666 . . . ?
O5 Ho1 N1 C9 -141.6(3) . . . . ?
O4 Ho1 N1 C9 177.4(3) . . . . ?
O3 Ho1 N1 C9 -107.6(3) . . . . ?
O1 Ho1 N1 C9 46.6(3) 2_666 . . . ?
O1 Ho1 N1 C9 21.3(3) . . . . ?
O2 Ho1 N1 C9 -44.8(3) . . . . ?
O6 Ho1 N1 C9 105.9(3) . . . . ?
Ho1 Ho1 N1 C9 32.7(3) 2_666 . . . ?
C9 N1 C1 C2 0.8(7) . . . . ?
Ho1 N1 C1 C2 -162.4(4) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
C2 C3 C4 C9 -2.7(7) . . . . ?
C3 C4 C5 C6 178.6(5) . . . . ?
C9 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
Ho1 O1 C8 C7 20.8(6) 2_666 . . . ?
Ho1 O1 C8 C7 -154.2(4) . . . . ?
Ho1 O1 C8 C9 -159.3(3) 2_666 . . . ?
Ho1 O1 C8 C9 25.8(4) . . . . ?
C6 C7 C8 O1 -177.0(4) . . . . ?
C6 C7 C8 C9 3.1(7) . . . . ?
C1 N1 C9 C8 177.4(4) . . . . ?
Ho1 N1 C9 C8 -17.2(5) . . . . ?
C1 N1 C9 C4 -3.1(6) . . . . ?
Ho1 N1 C9 C4 162.3(3) . . . . ?
O1 C8 C9 N1 -4.4(6) . . . . ?
C7 C8 C9 N1 175.6(4) . . . . ?
O1 C8 C9 C4 176.1(4) . . . . ?
C7 C8 C9 C4 -3.9(6) . . . . ?
C5 C4 C9 N1 -176.8(4) . . . . ?
C3 C4 C9 N1 4.1(7) . . . . ?
C5 C4 C9 C8 2.7(6) . . . . ?
C3 C4 C9 C8 -176.4(4) . . . . ?
C15 C10 C11 C12 2.9(7) . . . . ?
C10 C11 C12 C13 -2.1(8) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C13 C14 C15 C10 -0.9(7) . . . . ?
C13 C14 C15 C16 178.1(4) . . . . ?
C11 C10 C15 C14 -1.4(7) . . . . ?
C11 C10 C15 C16 179.7(4) . . . . ?
Ho1 O2 C16 C17 13.6(6) . . . . ?
Ho1 O2 C16 C15 -163.5(3) . . . . ?
C14 C15 C16 O2 -130.9(4) . . . . ?
C10 C15 C16 O2 48.0(6) . . . . ?
C14 C15 C16 C17 51.7(6) . . . . ?
C10 C15 C16 C17 -129.3(4) . . . . ?
O2 C16 C17 C18 5.9(7) . . . . ?
C15 C16 C17 C18 -177.0(4) . . . . ?
Ho1 O3 C18 C17 -31.3(6) . . . . ?
Ho1 O3 C18 C19 149.1(3) . . . . ?
C16 C17 C18 O3 2.3(7) . . . . ?
C16 C17 C18 C19 -178.2(4) . . . . ?
O3 C18 C19 C24 15.5(6) . . . . ?
C17 C18 C19 C24 -164.0(4) . . . . ?
O3 C18 C19 C20 -161.1(5) . . . . ?
C17 C18 C19 C20 19.3(7) . . . . ?
C24 C19 C20 C21 1.3(9) . . . . ?
C18 C19 C20 C21 178.0(6) . . . . ?
C19 C20 C21 C22 1.0(11) . . . . ?
C20 C21 C22 C23 -2.1(11) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C20 C19 C24 C23 -2.6(8) . . . . ?
C18 C19 C24 C23 -179.4(5) . . . . ?
C22 C23 C24 C19 1.6(8) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C31 -176.9(9) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 177.1(9) . . . . ?
Ho1 O4 C31 C32 27.9(6) . . . . ?
Ho1 O4 C31 C30 -152.3(5) . . . . ?
Ho1 O4 C31 C30' -156.8(5) . . . . ?
C29 C30 C31 O4 146.4(6) . . . . ?
C25 C30 C31 O4 -30.6(7) . . . . ?
C29 C30 C31 C32 -33.8(9) . . . . ?
C25 C30 C31 C32 149.2(5) . . . . ?
C29 C30 C31 C30' 173(5) . . . . ?
C25 C30 C31 C30' -4(4) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
C28' C29' C30' C31 177.1(8) . . . . ?
C26' C25' C30' C29' 0.0 . . . . ?
C26' C25' C30' C31 -177.2(8) . . . . ?
O4 C31 C30' C29' 170.5(5) . . . . ?
C32 C31 C30' C29' -14.1(9) . . . . ?
C30 C31 C30' C29' 15(4) . . . . ?
O4 C31 C30' C25' -12.3(7) . . . . ?
C32 C31 C30' C25' 163.1(5) . . . . ?
C30 C31 C30' C25' -168(5) . . . . ?
O4 C31 C32 C33 -3.6(7) . . . . ?
C30 C31 C32 C33 176.6(6) . . . . ?
C30' C31 C32 C33 -178.4(6) . . . . ?
Ho1 O5 C33 C32 -7.4(7) . . . . ?
Ho1 O5 C33 C34 -176.6(4) . . . . ?
Ho1 O5 C33 C34' 163.7(4) . . . . ?
C31 C32 C33 O5 -6.8(7) . . . . ?
C31 C32 C33 C34 162.7(5) . . . . ?
C31 C32 C33 C34' -177.4(5) . . . . ?
O5 C33 C34 C35 -162.3(4) . . . . ?
C32 C33 C34 C35 27.6(7) . . . . ?
C34' C33 C34 C35 -80.5(15) . . . . ?
O5 C33 C34 C39 15.5(7) . . . . ?
C32 C33 C34 C39 -154.6(4) . . . . ?
C34' C33 C34 C39 97.4(16) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 177.8(7) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 -177.9(7) . . . . ?
O5 C33 C34' C35' 146.5(4) . . . . ?
C32 C33 C34' C35' -42.0(6) . . . . ?
C34 C33 C34' C35' 39.4(14) . . . . ?
O5 C33 C34' C39' -34.7(7) . . . . ?
C32 C33 C34' C39' 136.8(5) . . . . ?
C34 C33 C34' C39' -141.8(17) . . . . ?
C39' C34' C35' C36' 0.0 . . . . ?
C33 C34' C35' C36' 178.8(6) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C36' C37' C38' C38' -126.9(9) . . . 2_665 ?
C37' C38' C39' C34' 0.0 . . . . ?
C38' C38' C39' C34' 130.7(9) 2_665 . . . ?
C35' C34' C39' C38' 0.0 . . . . ?
C33 C34' C39' C38' -178.7(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O2 0.95 1.90 2.685(5) 138.4 2_666

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.272
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1448502'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H66 Er2 N2 O12'
_chemical_formula_weight         1605.89

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.064(2)
_cell_length_b                   18.015(4)
_cell_length_c                   18.101(4)
_cell_angle_alpha                87.10(3)
_cell_angle_beta                 76.30(3)
_cell_angle_gamma                78.86(3)
_cell_volume                     3439.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10517
_cell_measurement_theta_min      1.6377
_cell_measurement_theta_max      27.8864

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34518
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12097
_reflns_number_gt                10217
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.5425P] 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         12097
_refine_ls_number_parameters     885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Er1 Er 0.25839(2) 0.223830(12) 0.281777(12) 0.01493(8) Uani 1 1 d . . .
Er2 Er 0.31084(2) 0.258183(12) 0.069272(12) 0.01383(8) Uani 1 1 d . . .
O1 O 0.2526(3) 0.17359(17) 0.16810(18) 0.0144(7) Uani 1 1 d . . .
O2 O 0.3083(3) 0.30881(18) 0.18689(18) 0.0154(7) Uani 1 1 d . . .
O3 O 0.1990(3) 0.2874(2) 0.3916(2) 0.0260(9) Uani 1 1 d . . .
O4 O 0.1124(3) 0.16458(19) 0.36069(19) 0.0227(8) Uani 1 1 d . . .
O5 O 0.4365(3) 0.24774(19) 0.30983(19) 0.0196(8) Uani 1 1 d . . .
O6 O 0.3818(3) 0.11073(19) 0.2917(2) 0.0220(8) Uani 1 1 d . . .
O7 O 0.5135(3) 0.22021(19) 0.08480(19) 0.0182(8) Uani 1 1 d . . .
O8 O 0.4454(3) 0.26639(19) -0.04729(19) 0.0199(8) Uani 1 1 d . . .
O9 O 0.1969(3) 0.2678(2) -0.0231(2) 0.0226(8) Uani 1 1 d . . .
O10 O 0.1017(3) 0.32375(19) 0.11970(19) 0.0206(8) Uani 1 1 d . . .
O11 O 0.0651(3) 0.2979(2) 0.2666(2) 0.0257(9) Uani 1 1 d . . .
H11 H 0.0734 0.3247 0.2196 0.031 Uiso 1 1 calc R . .
N1 N 0.3402(4) 0.1279(2) 0.0228(2) 0.0179(9) Uani 1 1 d . . .
N2 N 0.3282(4) 0.3925(2) 0.0589(2) 0.0193(10) Uani 1 1 d . . .
C1 C 0.2990(5) 0.0759(3) 0.0755(3) 0.0174(11) Uani 1 1 d . . .
C2 C 0.2506(4) 0.1016(3) 0.1525(3) 0.0153(11) Uani 1 1 d . . .
C3 C 0.2055(5) 0.0517(3) 0.2070(3) 0.0185(11) Uani 1 1 d . . .
H3 H 0.1725 0.0679 0.2581 0.022 Uiso 1 1 calc R . .
C4 C 0.2074(5) -0.0245(3) 0.1875(3) 0.0245(12) Uani 1 1 d . . .
H4 H 0.1746 -0.0581 0.2259 0.029 Uiso 1 1 calc R . .
C5 C 0.2552(5) -0.0495(3) 0.1153(3) 0.0252(13) Uani 1 1 d . . .
H5 H 0.2579 -0.1008 0.1038 0.030 Uiso 1 1 calc R . .
C6 C 0.3011(5) -0.0001(3) 0.0569(3) 0.0217(12) Uani 1 1 d . . .
C7 C 0.3535(5) -0.0212(3) -0.0197(3) 0.0274(13) Uani 1 1 d . . .
H7 H 0.3587 -0.0716 -0.0349 0.033 Uiso 1 1 calc R . .
C8 C 0.3972(5) 0.0307(3) -0.0723(3) 0.0284(13) Uani 1 1 d . . .
H8 H 0.4331 0.0165 -0.1238 0.034 Uiso 1 1 calc R . .
C9 C 0.3880(5) 0.1053(3) -0.0491(3) 0.0238(12) Uani 1 1 d . . .
H9 H 0.4170 0.1411 -0.0861 0.029 Uiso 1 1 calc R . .
C10 C 0.3256(5) 0.4273(3) 0.1255(3) 0.0192(11) Uani 1 1 d . . .
C11 C 0.3148(5) 0.3811(3) 0.1930(3) 0.0165(11) Uani 1 1 d . . .
C12 C 0.3099(5) 0.4154(3) 0.2604(3) 0.0223(12) Uani 1 1 d . . .
H12 H 0.2987 0.3870 0.3064 0.027 Uiso 1 1 calc R . .
C13 C 0.3210(5) 0.4905(3) 0.2620(3) 0.0271(13) Uani 1 1 d . . .
H13 H 0.3217 0.5115 0.3090 0.032 Uiso 1 1 calc R . .
C14 C 0.3308(5) 0.5354(3) 0.1990(3) 0.0287(13) Uani 1 1 d . . .
H14 H 0.3373 0.5869 0.2023 0.034 Uiso 1 1 calc R . .
C15 C 0.3313(5) 0.5048(3) 0.1284(3) 0.0259(13) Uani 1 1 d . . .
C16 C 0.3378(5) 0.5458(3) 0.0597(4) 0.0326(14) Uani 1 1 d . . .
H16 H 0.3422 0.5980 0.0591 0.039 Uiso 1 1 calc R . .
C17 C 0.3380(6) 0.5121(3) -0.0052(3) 0.0342(15) Uani 1 1 d . . .
H17 H 0.3402 0.5404 -0.0511 0.041 Uiso 1 1 calc R . .
C18 C 0.3348(6) 0.4351(3) -0.0038(3) 0.0298(14) Uani 1 1 d . . .
H18 H 0.3375 0.4116 -0.0501 0.036 Uiso 1 1 calc R . .
C19 C 0.2142(6) 0.3797(4) 0.5076(3) 0.0381(16) Uani 1 1 d . . .
H19 H 0.2933 0.3575 0.4762 0.046 Uiso 1 1 calc R . .
C20 C 0.2072(8) 0.4401(4) 0.5532(4) 0.054(2) Uani 1 1 d . . .
H20 H 0.2823 0.4576 0.5547 0.064 Uiso 1 1 calc R . .
C21 C 0.0932(8) 0.4754(4) 0.5965(4) 0.052(2) Uani 1 1 d . . .
H21 H 0.0888 0.5176 0.6271 0.063 Uiso 1 1 calc R . .
C22 C -0.0151(7) 0.4488(4) 0.5951(3) 0.0459(18) Uani 1 1 d . . .
H22 H -0.0947 0.4732 0.6242 0.055 Uiso 1 1 calc R . .
C23 C -0.0083(6) 0.3875(3) 0.5519(3) 0.0364(15) Uani 1 1 d . . .
H23 H -0.0833 0.3692 0.5523 0.044 Uiso 1 1 calc R . .
C24 C 0.1070(5) 0.3512(3) 0.5073(3) 0.0272(13) Uani 1 1 d . . .
C25 C 0.1171(5) 0.2877(3) 0.4555(3) 0.0245(12) Uani 1 1 d . . .
C26 C 0.0428(5) 0.2324(3) 0.4772(3) 0.0247(13) Uani 1 1 d . . .
H26 H -0.0106 0.2343 0.5269 0.030 Uiso 1 1 calc R . .
C27 C 0.0439(5) 0.1735(3) 0.4279(3) 0.0224(12) Uani 1 1 d . . .
C28 C -0.0460(5) 0.1187(3) 0.4532(3) 0.0197(11) Uani 1 1 d . . .
C29 C -0.0920(5) 0.1025(3) 0.5295(3) 0.0285(13) Uani 1 1 d . . .
H29 H -0.0686 0.1270 0.5678 0.034 Uiso 1 1 calc R . .
C30 C -0.1721(5) 0.0504(3) 0.5500(4) 0.0347(15) Uani 1 1 d . . .
H30 H -0.2035 0.0398 0.6023 0.042 Uiso 1 1 calc R . .
C31 C -0.2060(5) 0.0143(3) 0.4954(4) 0.0347(15) Uani 1 1 d . . .
H31 H -0.2594 -0.0220 0.5096 0.042 Uiso 1 1 calc R . .
C32 C -0.1617(5) 0.0310(3) 0.4191(3) 0.0321(14) Uani 1 1 d . . .
H32 H -0.1872 0.0071 0.3812 0.038 Uiso 1 1 calc R . .
C33 C -0.0808(5) 0.0821(3) 0.3979(3) 0.0260(13) Uani 1 1 d . . .
H33 H -0.0492 0.0923 0.3456 0.031 Uiso 1 1 calc R . .
C34 C 0.5518(6) 0.3370(3) 0.3768(3) 0.0331(15) Uani 1 1 d . . .
H34 H 0.5043 0.3579 0.3408 0.040 Uiso 1 1 calc R . .
C35 C 0.6053(6) 0.3837(4) 0.4134(4) 0.0387(16) Uani 1 1 d . . .
H35 H 0.5936 0.4364 0.4027 0.046 Uiso 1 1 calc R . .
C36 C 0.6744(5) 0.3542(3) 0.4644(3) 0.0307(14) Uani 1 1 d . . .
H36 H 0.7089 0.3866 0.4902 0.037 Uiso 1 1 calc R . .
C37 C 0.6944(5) 0.2777(3) 0.4789(3) 0.0316(14) Uani 1 1 d . . .
H37 H 0.7455 0.2570 0.5130 0.038 Uiso 1 1 calc R . .
C38 C 0.6397(5) 0.2309(3) 0.4434(3) 0.0275(13) Uani 1 1 d . . .
H38 H 0.6521 0.1782 0.4543 0.033 Uiso 1 1 calc R . .
C39 C 0.5670(5) 0.2604(3) 0.3923(3) 0.0204(12) Uani 1 1 d . . .
C40 C 0.5029(5) 0.2119(3) 0.3534(3) 0.0195(11) Uani 1 1 d . . .
C41 C 0.5188(5) 0.1342(3) 0.3660(3) 0.0222(12) Uani 1 1 d . . .
H41 H 0.5714 0.1122 0.3989 0.027 Uiso 1 1 calc R . .
C42 C 0.4610(5) 0.0874(3) 0.3324(3) 0.0175(11) Uani 1 1 d . . .
C43 C 0.4893(5) 0.0026(3) 0.3433(3) 0.0192(11) Uani 1 1 d . . .
C44 C 0.5447(5) -0.0314(3) 0.4016(3) 0.0233(12) Uani 1 1 d . . .
H44 H 0.5729 -0.0012 0.4332 0.028 Uiso 1 1 calc R . .
C45 C 0.5587(5) -0.1090(3) 0.4133(3) 0.0308(14) Uani 1 1 d . . .
H45 H 0.5955 -0.1316 0.4534 0.037 Uiso 1 1 calc R . .
C46 C 0.5196(5) -0.1538(3) 0.3673(3) 0.0313(14) Uani 1 1 d . . .
H46 H 0.5279 -0.2068 0.3761 0.038 Uiso 1 1 calc R . .
C47 C 0.4680(5) -0.1205(3) 0.3080(3) 0.0286(13) Uani 1 1 d . . .
H47 H 0.4436 -0.1513 0.2751 0.034 Uiso 1 1 calc R . .
C48 C 0.4518(5) -0.0433(3) 0.2965(3) 0.0241(12) Uani 1 1 d . . .
H48 H 0.4147 -0.0213 0.2564 0.029 Uiso 1 1 calc R . .
C49 C 0.6957(5) 0.1855(3) 0.1662(3) 0.0286(13) Uani 1 1 d . . .
H49 H 0.6093 0.1868 0.1906 0.034 Uiso 1 1 calc R . .
C50 C 0.7865(5) 0.1696(3) 0.2079(3) 0.0334(14) Uani 1 1 d . . .
H50 H 0.7623 0.1623 0.2613 0.040 Uiso 1 1 calc R . .
C51 C 0.9134(5) 0.1642(3) 0.1723(3) 0.0312(14) Uani 1 1 d . . .
H51 H 0.9762 0.1526 0.2011 0.037 Uiso 1 1 calc R . .
C52 C 0.9484(5) 0.1759(3) 0.0945(3) 0.0280(13) Uani 1 1 d . . .
H52 H 1.0354 0.1716 0.0699 0.034 Uiso 1 1 calc R . .
C53 C 0.8572(5) 0.1938(3) 0.0523(3) 0.0253(13) Uani 1 1 d . . .
H53 H 0.8815 0.2019 -0.0010 0.030 Uiso 1 1 calc R . .
C54 C 0.7298(5) 0.1999(3) 0.0884(3) 0.0175(11) Uani 1 1 d . . .
C55 C 0.6240(5) 0.2220(3) 0.0468(3) 0.0159(11) Uani 1 1 d . . .
C56 C 0.6540(5) 0.2415(3) -0.0311(3) 0.0182(11) Uani 1 1 d . . .
H56 H 0.7399 0.2424 -0.0551 0.022 Uiso 1 1 calc R . .
C57 C 0.5643(5) 0.2593(3) -0.0740(3) 0.0181(11) Uani 1 1 d . . .
C58 C 0.6032(5) 0.2719(3) -0.1591(3) 0.0184(11) Uani 1 1 d . . .
C59 C 0.7276(5) 0.2509(3) -0.2005(3) 0.0261(13) Uani 1 1 d . . .
H59 H 0.7919 0.2270 -0.1758 0.031 Uiso 1 1 calc R . .
C60 C 0.7572(6) 0.2653(3) -0.2790(3) 0.0367(15) Uani 1 1 d . . .
H60 H 0.8421 0.2512 -0.3074 0.044 Uiso 1 1 calc R . .
C61 C 0.6656(6) 0.2993(3) -0.3149(3) 0.0350(15) Uani 1 1 d . . .
H61 H 0.6874 0.3096 -0.3679 0.042 Uiso 1 1 calc R . .
C62 C 0.5407(6) 0.3189(3) -0.2746(3) 0.0279(13) Uani 1 1 d . . .
H62 H 0.4767 0.3419 -0.2999 0.033 Uiso 1 1 calc R . .
C63 C 0.5103(5) 0.3044(3) -0.1966(3) 0.0225(12) Uani 1 1 d . . .
H63 H 0.4248 0.3170 -0.1688 0.027 Uiso 1 1 calc R . .
C64 C 0.1924(5) 0.2642(3) -0.1727(3) 0.0263(13) Uani 1 1 d . . .
H64 H 0.2608 0.2346 -0.1549 0.032 Uiso 1 1 calc R . .
C65 C 0.1921(6) 0.2627(3) -0.2491(3) 0.0318(14) Uani 1 1 d . . .
H65 H 0.2599 0.2321 -0.2832 0.038 Uiso 1 1 calc R . .
C66 C 0.0927(6) 0.3057(4) -0.2758(3) 0.0334(15) Uani 1 1 d . . .
H66 H 0.0930 0.3057 -0.3284 0.040 Uiso 1 1 calc R . .
C67 C -0.0064(6) 0.3484(3) -0.2254(3) 0.0328(14) Uani 1 1 d . . .
H67 H -0.0757 0.3770 -0.2431 0.039 Uiso 1 1 calc R . .
C68 C -0.0054(5) 0.3499(3) -0.1487(3) 0.0262(13) Uani 1 1 d . . .
H68 H -0.0739 0.3799 -0.1145 0.031 Uiso 1 1 calc R . .
C69 C 0.0947(5) 0.3081(3) -0.1219(3) 0.0187(11) Uani 1 1 d . . .
C70 C 0.1023(5) 0.3093(3) -0.0402(3) 0.0207(12) Uani 1 1 d . . .
C71 C 0.0094(5) 0.3562(3) 0.0129(3) 0.0240(12) Uani 1 1 d . . .
H71 H -0.0578 0.3880 -0.0042 0.029 Uiso 1 1 calc R . .
C72 C 0.0114(5) 0.3581(3) 0.0888(3) 0.0198(12) Uani 1 1 d . . .
C73 C -0.1028(5) 0.4033(3) 0.1410(3) 0.0209(12) Uani 1 1 d . . .
C74 C -0.2198(5) 0.3816(3) 0.1531(3) 0.0286(13) Uani 1 1 d . . .
H74 H -0.2273 0.3373 0.1296 0.034 Uiso 1 1 calc R . .
C75 C -0.3260(6) 0.4245(4) 0.1996(3) 0.0346(15) Uani 1 1 d . . .
H75 H -0.4058 0.4093 0.2084 0.042 Uiso 1 1 calc R . .
C76 C -0.3145(6) 0.4890(3) 0.2327(3) 0.0384(16) Uani 1 1 d . . .
H76 H -0.3874 0.5187 0.2638 0.046 Uiso 1 1 calc R . .
C77 C -0.1987(6) 0.5115(3) 0.2215(4) 0.0408(16) Uani 1 1 d . . .
H77 H -0.1925 0.5564 0.2444 0.049 Uiso 1 1 calc R . .
C78 C -0.0907(6) 0.4677(3) 0.1761(3) 0.0356(15) Uani 1 1 d . . .
H78 H -0.0103 0.4817 0.1694 0.043 Uiso 1 1 calc R . .
C79 C -0.0624(5) 0.3119(3) 0.3124(3) 0.0266(13) Uani 1 1 d . . .
H79A H -0.1032 0.2691 0.3080 0.040 Uiso 1 1 calc R . .
H79B H -0.1101 0.3582 0.2946 0.040 Uiso 1 1 calc R . .
H79C H -0.0608 0.3178 0.3656 0.040 Uiso 1 1 calc R . .
O12 O 1.0209(5) 0.8508(3) 0.1541(4) 0.081(2) Uani 1 1 d . . .
C80 C 0.8494(12) 0.9345(6) 0.2270(6) 0.118(4) Uani 1 1 d . . .
H80A H 0.7640 0.9347 0.2203 0.177 Uiso 1 1 calc R . .
H80B H 0.8567 0.9858 0.2384 0.177 Uiso 1 1 calc R . .
H80C H 0.8651 0.9006 0.2692 0.177 Uiso 1 1 calc R . .
C81 C 0.9425(7) 0.9080(4) 0.1571(5) 0.053(2) Uani 1 1 d . . .
C82 C 0.9380(8) 0.9557(5) 0.0889(5) 0.078(3) Uani 1 1 d . . .
H82A H 1.0041 0.9864 0.0809 0.117 Uiso 1 1 d R . .
H82B H 0.8549 0.9889 0.0958 0.117 Uiso 1 1 d R . .
H82C H 0.9522 0.9234 0.0445 0.117 Uiso 1 1 d 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
Er1 O3 2.240(3) . ?
Er1 O6 2.248(3) . ?
Er1 O5 2.269(3) . ?
Er1 O4 2.282(4) . ?
Er1 O2 2.282(3) . ?
Er1 O1 2.309(3) . ?
Er1 O11 2.360(3) . ?
Er1 Er2 3.7889(9) . ?
Er2 O8 2.293(3) . ?
Er2 O7 2.293(3) . ?
Er2 O9 2.302(3) . ?
Er2 O1 2.344(3) . ?
Er2 O2 2.350(3) . ?
Er2 O10 2.374(3) . ?
Er2 N2 2.458(4) . ?
Er2 N1 2.470(4) . ?
O1 C2 1.347(6) . ?
O2 C11 1.331(6) . ?
O3 C25 1.289(6) . ?
O4 C27 1.271(6) . ?
O5 C40 1.273(6) . ?
O6 C42 1.273(6) . ?
O7 C55 1.259(6) . ?
O8 C57 1.273(6) . ?
O9 C70 1.257(6) . ?
O10 C72 1.298(6) . ?
O11 C79 1.439(6) . ?
O11 H11 0.9500 . ?
N1 C9 1.335(6) . ?
N1 C1 1.365(6) . ?
N2 C18 1.333(6) . ?
N2 C10 1.379(6) . ?
C1 C6 1.421(7) . ?
C1 C2 1.436(7) . ?
C2 C3 1.371(7) . ?
C3 C4 1.429(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(7) . ?
C7 C8 1.371(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.413(7) . ?
C10 C11 1.437(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(8) . ?
C16 C17 1.350(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 C24 1.381(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.488(8) . ?
C25 C26 1.395(8) . ?
C26 C27 1.416(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.515(7) . ?
C28 C33 1.390(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.390(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.379(7) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.517(7) . ?
C40 C41 1.389(7) . ?
C41 C42 1.391(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.511(7) . ?
C43 C48 1.395(7) . ?
C43 C44 1.400(7) . ?
C44 C45 1.389(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.374(7) . ?
C49 C54 1.394(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.517(7) . ?
C55 C56 1.412(7) . ?
C56 C57 1.382(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.515(7) . ?
C58 C63 1.385(7) . ?
C58 C59 1.393(7) . ?
C59 C60 1.403(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.363(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.382(7) . ?
C64 C65 1.386(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.378(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.503(7) . ?
C70 C71 1.403(7) . ?
C71 C72 1.383(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.505(7) . ?
C73 C74 1.389(7) . ?
C73 C78 1.393(7) . ?
C74 C75 1.390(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O12 C81 1.206(8) . ?
C80 C81 1.464(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.473(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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 Er1 O6 112.11(13) . . ?
O3 Er1 O5 72.70(13) . . ?
O6 Er1 O5 73.59(12) . . ?
O3 Er1 O4 73.55(13) . . ?
O6 Er1 O4 80.84(13) . . ?
O5 Er1 O4 125.15(12) . . ?
O3 Er1 O2 107.21(13) . . ?
O6 Er1 O2 123.46(13) . . ?
O5 Er1 O2 81.46(12) . . ?
O4 Er1 O2 150.27(12) . . ?
O3 Er1 O1 161.52(13) . . ?
O6 Er1 O1 82.13(12) . . ?
O5 Er1 O1 124.23(12) . . ?
O4 Er1 O1 98.32(12) . . ?
O2 Er1 O1 71.48(11) . . ?
O3 Er1 O11 80.19(13) . . ?
O6 Er1 O11 150.90(12) . . ?
O5 Er1 O11 135.27(13) . . ?
O4 Er1 O11 77.63(13) . . ?
O2 Er1 O11 73.36(12) . . ?
O1 Er1 O11 81.86(12) . . ?
O3 Er1 Er2 140.59(10) . . ?
O6 Er1 Er2 103.86(10) . . ?
O5 Er1 Er2 103.82(9) . . ?
O4 Er1 Er2 129.37(9) . . ?
O2 Er1 Er2 35.72(8) . . ?
O1 Er1 Er2 35.79(8) . . ?
O11 Er1 Er2 75.90(9) . . ?
O8 Er2 O7 72.68(12) . . ?
O8 Er2 O9 71.23(12) . . ?
O7 Er2 O9 140.69(12) . . ?
O8 Er2 O1 142.91(12) . . ?
O7 Er2 O1 86.27(12) . . ?
O9 Er2 O1 114.37(12) . . ?
O8 Er2 O2 129.87(12) . . ?
O7 Er2 O2 75.20(12) . . ?
O9 Er2 O2 142.14(12) . . ?
O1 Er2 O2 69.68(11) . . ?
O8 Er2 O10 130.91(12) . . ?
O7 Er2 O10 147.78(12) . . ?
O9 Er2 O10 70.96(12) . . ?
O1 Er2 O10 82.00(12) . . ?
O2 Er2 O10 72.60(12) . . ?
O8 Er2 N2 76.46(14) . . ?
O7 Er2 N2 93.07(13) . . ?
O9 Er2 N2 93.22(13) . . ?
O1 Er2 N2 136.23(13) . . ?
O2 Er2 N2 67.92(13) . . ?
O10 Er2 N2 75.61(13) . . ?
O8 Er2 N1 79.51(13) . . ?
O7 Er2 N1 83.82(13) . . ?
O9 Er2 N1 74.85(13) . . ?
O1 Er2 N1 67.89(13) . . ?
O2 Er2 N1 133.47(12) . . ?
O10 Er2 N1 118.50(13) . . ?
N2 Er2 N1 155.58(14) . . ?
O8 Er2 Er1 150.02(8) . . ?
O7 Er2 Er1 77.54(9) . . ?
O9 Er2 Er1 138.25(9) . . ?
O1 Er2 Er1 35.18(8) . . ?
O2 Er2 Er1 34.54(8) . . ?
O10 Er2 Er1 75.62(8) . . ?
N2 Er2 Er1 102.07(10) . . ?
N1 Er2 Er1 100.88(10) . . ?
C2 O1 Er1 128.5(3) . . ?
C2 O1 Er2 120.3(3) . . ?
Er1 O1 Er2 109.03(12) . . ?
C11 O2 Er1 128.4(3) . . ?
C11 O2 Er2 120.9(3) . . ?
Er1 O2 Er2 109.74(13) . . ?
C25 O3 Er1 138.4(3) . . ?
C27 O4 Er1 137.0(3) . . ?
C40 O5 Er1 129.7(3) . . ?
C42 O6 Er1 132.3(3) . . ?
C55 O7 Er2 137.2(3) . . ?
C57 O8 Er2 137.3(3) . . ?
C70 O9 Er2 139.2(3) . . ?
C72 O10 Er2 133.3(3) . . ?
C79 O11 Er1 134.6(3) . . ?
C79 O11 H11 112.7 . . ?
Er1 O11 H11 112.7 . . ?
C9 N1 C1 118.1(4) . . ?
C9 N1 Er2 125.7(3) . . ?
C1 N1 Er2 116.2(3) . . ?
C18 N2 C10 117.3(5) . . ?
C18 N2 Er2 126.4(4) . . ?
C10 N2 Er2 116.2(3) . . ?
N1 C1 C6 123.1(5) . . ?
N1 C1 C2 116.7(4) . . ?
C6 C1 C2 120.2(5) . . ?
O1 C2 C3 123.0(5) . . ?
O1 C2 C1 118.4(4) . . ?
C3 C2 C1 118.6(4) . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 124.6(5) . . ?
C7 C6 C1 116.5(5) . . ?
C5 C6 C1 118.9(5) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.8(5) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 C15 122.3(5) . . ?
N2 C10 C11 116.7(4) . . ?
C15 C10 C11 121.0(5) . . ?
O2 C11 C12 124.2(5) . . ?
O2 C11 C10 118.3(4) . . ?
C12 C11 C10 117.5(5) . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 122.6(5) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C10 116.7(5) . . ?
C16 C15 C14 124.8(5) . . ?
C10 C15 C14 118.5(5) . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N2 C18 C17 123.7(6) . . ?
N2 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C20 C19 C24 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C24 C19 H19 119.7 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 117.9(6) . . ?
C19 C24 C25 119.1(5) . . ?
C23 C24 C25 122.8(5) . . ?
O3 C25 C26 123.8(5) . . ?
O3 C25 C24 115.5(5) . . ?
C26 C25 C24 120.6(5) . . ?
C25 C26 C27 122.5(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
O4 C27 C26 124.4(5) . . ?
O4 C27 C28 115.9(5) . . ?
C26 C27 C28 119.6(5) . . ?
C33 C28 C29 119.3(5) . . ?
C33 C28 C27 118.5(5) . . ?
C29 C28 C27 122.2(5) . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.6(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C39 C34 C35 120.5(5) . . ?
C39 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C34 C39 C38 118.6(5) . . ?
C34 C39 C40 118.9(5) . . ?
C38 C39 C40 122.5(5) . . ?
O5 C40 C41 124.4(5) . . ?
O5 C40 C39 114.9(4) . . ?
C41 C40 C39 120.6(4) . . ?
C40 C41 C42 122.9(5) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
O6 C42 C41 124.4(5) . . ?
O6 C42 C43 115.0(4) . . ?
C41 C42 C43 120.6(4) . . ?
C48 C43 C44 118.6(5) . . ?
C48 C43 C42 118.8(4) . . ?
C44 C43 C42 122.5(5) . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.3(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C50 C49 C54 120.3(5) . . ?
C50 C49 H49 119.8 . . ?
C54 C49 H49 119.8 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.7(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.7(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 119.5(5) . . ?
C53 C54 C55 123.0(5) . . ?
C49 C54 C55 117.5(4) . . ?
O7 C55 C56 124.0(4) . . ?
O7 C55 C54 116.7(4) . . ?
C56 C55 C54 119.3(4) . . ?
C57 C56 C55 123.1(5) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
O8 C57 C56 124.5(5) . . ?
O8 C57 C58 114.6(4) . . ?
C56 C57 C58 120.9(5) . . ?
C63 C58 C59 119.3(5) . . ?
C63 C58 C57 118.2(5) . . ?
C59 C58 C57 122.4(5) . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 C59 120.7(6) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 120.5(6) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C58 C63 C62 120.8(5) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C69 C64 C65 121.1(5) . . ?
C69 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 120.0(6) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.4(5) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C64 C69 C68 118.6(5) . . ?
C64 C69 C70 118.6(5) . . ?
C68 C69 C70 122.8(5) . . ?
O9 C70 C71 122.7(5) . . ?
O9 C70 C69 116.3(5) . . ?
C71 C70 C69 121.0(5) . . ?
C72 C71 C70 122.9(5) . . ?
C72 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
O10 C72 C71 126.2(5) . . ?
O10 C72 C73 116.8(5) . . ?
C71 C72 C73 117.0(4) . . ?
C74 C73 C78 120.2(5) . . ?
C74 C73 C72 120.2(5) . . ?
C78 C73 C72 119.6(5) . . ?
C73 C74 C75 120.2(6) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 119.5(6) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C75 C76 C77 121.2(6) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C76 C77 C78 119.7(6) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 119.1(6) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O12 C81 C80 123.0(9) . . ?
O12 C81 C82 120.4(8) . . ?
C80 C81 C82 116.6(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.4 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
O3 Er1 Er2 O8 101.8(2) . . . . ?
O6 Er1 Er2 O8 -53.83(19) . . . . ?
O5 Er1 Er2 O8 22.3(2) . . . . ?
O4 Er1 Er2 O8 -143.3(2) . . . . ?
O2 Er1 Er2 O8 75.2(2) . . . . ?
O1 Er1 Er2 O8 -108.1(2) . . . . ?
O11 Er1 Er2 O8 156.2(2) . . . . ?
O3 Er1 Er2 O7 108.52(17) . . . . ?
O6 Er1 Er2 O7 -47.10(12) . . . . ?
O5 Er1 Er2 O7 29.08(13) . . . . ?
O4 Er1 Er2 O7 -136.55(14) . . . . ?
O2 Er1 Er2 O7 81.92(17) . . . . ?
O1 Er1 Er2 O7 -101.42(17) . . . . ?
O11 Er1 Er2 O7 162.91(13) . . . . ?
O3 Er1 Er2 O9 -91.0(2) . . . . ?
O6 Er1 Er2 O9 113.37(16) . . . . ?
O5 Er1 Er2 O9 -170.45(16) . . . . ?
O4 Er1 Er2 O9 23.92(18) . . . . ?
O2 Er1 Er2 O9 -117.61(19) . . . . ?
O1 Er1 Er2 O9 59.05(19) . . . . ?
O11 Er1 Er2 O9 -36.62(16) . . . . ?
O3 Er1 Er2 O1 -150.1(2) . . . . ?
O6 Er1 Er2 O1 54.32(16) . . . . ?
O5 Er1 Er2 O1 130.49(17) . . . . ?
O4 Er1 Er2 O1 -35.13(18) . . . . ?
O2 Er1 Er2 O1 -176.66(19) . . . . ?
O11 Er1 Er2 O1 -95.67(17) . . . . ?
O3 Er1 Er2 O2 26.6(2) . . . . ?
O6 Er1 Er2 O2 -129.02(16) . . . . ?
O5 Er1 Er2 O2 -52.84(17) . . . . ?
O4 Er1 Er2 O2 141.53(18) . . . . ?
O1 Er1 Er2 O2 176.66(19) . . . . ?
O11 Er1 Er2 O2 80.99(17) . . . . ?
O3 Er1 Er2 O10 -53.49(17) . . . . ?
O6 Er1 Er2 O10 150.89(12) . . . . ?
O5 Er1 Er2 O10 -132.94(12) . . . . ?
O4 Er1 Er2 O10 61.44(14) . . . . ?
O2 Er1 Er2 O10 -80.09(17) . . . . ?
O1 Er1 Er2 O10 96.57(16) . . . . ?
O11 Er1 Er2 O10 0.90(12) . . . . ?
O3 Er1 Er2 N2 18.02(18) . . . . ?
O6 Er1 Er2 N2 -137.61(13) . . . . ?
O5 Er1 Er2 N2 -61.43(13) . . . . ?
O4 Er1 Er2 N2 132.95(15) . . . . ?
O2 Er1 Er2 N2 -8.59(17) . . . . ?
O1 Er1 Er2 N2 168.08(17) . . . . ?
O11 Er1 Er2 N2 72.41(14) . . . . ?
O3 Er1 Er2 N1 -170.38(17) . . . . ?
O6 Er1 Er2 N1 34.00(13) . . . . ?
O5 Er1 Er2 N1 110.17(13) . . . . ?
O4 Er1 Er2 N1 -55.45(15) . . . . ?
O2 Er1 Er2 N1 163.01(17) . . . . ?
O1 Er1 Er2 N1 -20.32(17) . . . . ?
O11 Er1 Er2 N1 -115.99(14) . . . . ?
O3 Er1 O1 C2 -105.7(5) . . . . ?
O6 Er1 O1 C2 36.0(4) . . . . ?
O5 Er1 O1 C2 100.0(4) . . . . ?
O4 Er1 O1 C2 -43.5(4) . . . . ?
O2 Er1 O1 C2 165.3(4) . . . . ?
O11 Er1 O1 C2 -119.6(4) . . . . ?
Er2 Er1 O1 C2 163.2(4) . . . . ?
O3 Er1 O1 Er2 91.0(4) . . . . ?
O6 Er1 O1 Er2 -127.24(15) . . . . ?
O5 Er1 O1 Er2 -63.28(17) . . . . ?
O4 Er1 O1 Er2 153.28(14) . . . . ?
O2 Er1 O1 Er2 2.05(11) . . . . ?
O11 Er1 O1 Er2 77.15(14) . . . . ?
O8 Er2 O1 C2 -36.8(4) . . . . ?
O7 Er2 O1 C2 -91.3(3) . . . . ?
O9 Er2 O1 C2 54.0(3) . . . . ?
O2 Er2 O1 C2 -166.9(3) . . . . ?
O10 Er2 O1 C2 118.8(3) . . . . ?
N2 Er2 O1 C2 178.2(3) . . . . ?
N1 Er2 O1 C2 -6.5(3) . . . . ?
Er1 Er2 O1 C2 -164.9(4) . . . . ?
O8 Er2 O1 Er1 128.06(17) . . . . ?
O7 Er2 O1 Er1 73.57(14) . . . . ?
O9 Er2 O1 Er1 -141.18(13) . . . . ?
O2 Er2 O1 Er1 -2.02(11) . . . . ?
O10 Er2 O1 Er1 -76.35(14) . . . . ?
N2 Er2 O1 Er1 -17.0(2) . . . . ?
N1 Er2 O1 Er1 158.40(17) . . . . ?
O3 Er1 O2 C11 6.3(4) . . . . ?
O6 Er1 O2 C11 -126.3(3) . . . . ?
O5 Er1 O2 C11 -62.5(4) . . . . ?
O4 Er1 O2 C11 93.1(4) . . . . ?
O1 Er1 O2 C11 166.9(4) . . . . ?
O11 Er1 O2 C11 80.1(4) . . . . ?
Er2 Er1 O2 C11 169.0(4) . . . . ?
O3 Er1 O2 Er2 -162.68(14) . . . . ?
O6 Er1 O2 Er2 64.71(17) . . . . ?
O5 Er1 O2 Er2 128.50(15) . . . . ?
O4 Er1 O2 Er2 -75.9(3) . . . . ?
O1 Er1 O2 Er2 -2.06(11) . . . . ?
O11 Er1 O2 Er2 -88.87(15) . . . . ?
O8 Er2 O2 C11 49.1(4) . . . . ?
O7 Er2 O2 C11 100.6(3) . . . . ?
O9 Er2 O2 C11 -64.0(4) . . . . ?
O1 Er2 O2 C11 -167.9(4) . . . . ?
O10 Er2 O2 C11 -80.1(3) . . . . ?
N2 Er2 O2 C11 1.0(3) . . . . ?
N1 Er2 O2 C11 166.8(3) . . . . ?
Er1 Er2 O2 C11 -169.9(4) . . . . ?
O8 Er2 O2 Er1 -140.99(13) . . . . ?
O7 Er2 O2 Er1 -89.45(15) . . . . ?
O9 Er2 O2 Er1 106.0(2) . . . . ?
O1 Er2 O2 Er1 2.05(11) . . . . ?
O10 Er2 O2 Er1 89.79(15) . . . . ?
N2 Er2 O2 Er1 170.93(18) . . . . ?
N1 Er2 O2 Er1 -23.3(2) . . . . ?
O6 Er1 O3 C25 -78.6(5) . . . . ?
O5 Er1 O3 C25 -142.1(5) . . . . ?
O4 Er1 O3 C25 -6.0(5) . . . . ?
O2 Er1 O3 C25 142.9(5) . . . . ?
O1 Er1 O3 C25 59.9(7) . . . . ?
O11 Er1 O3 C25 73.9(5) . . . . ?
Er2 Er1 O3 C25 127.0(5) . . . . ?
O3 Er1 O4 C27 1.4(5) . . . . ?
O6 Er1 O4 C27 117.8(5) . . . . ?
O5 Er1 O4 C27 55.4(5) . . . . ?
O2 Er1 O4 C27 -94.6(5) . . . . ?
O1 Er1 O4 C27 -161.6(5) . . . . ?
O11 Er1 O4 C27 -81.9(5) . . . . ?
Er2 Er1 O4 C27 -141.7(4) . . . . ?
O3 Er1 O5 C40 83.1(4) . . . . ?
O6 Er1 O5 C40 -37.1(4) . . . . ?
O4 Er1 O5 C40 28.7(5) . . . . ?
O2 Er1 O5 C40 -165.8(4) . . . . ?
O1 Er1 O5 C40 -105.2(4) . . . . ?
O11 Er1 O5 C40 138.5(4) . . . . ?
Er2 Er1 O5 C40 -137.7(4) . . . . ?
O3 Er1 O6 C42 -31.0(5) . . . . ?
O5 Er1 O6 C42 32.0(4) . . . . ?
O4 Er1 O6 C42 -98.9(4) . . . . ?
O2 Er1 O6 C42 99.7(4) . . . . ?
O1 Er1 O6 C42 161.2(4) . . . . ?
O11 Er1 O6 C42 -141.6(4) . . . . ?
Er2 Er1 O6 C42 132.6(4) . . . . ?
O8 Er2 O7 C55 12.2(4) . . . . ?
O9 Er2 O7 C55 36.3(5) . . . . ?
O1 Er2 O7 C55 161.3(5) . . . . ?
O2 Er2 O7 C55 -128.8(5) . . . . ?
O10 Er2 O7 C55 -130.1(4) . . . . ?
N2 Er2 O7 C55 -62.6(5) . . . . ?
N1 Er2 O7 C55 93.1(5) . . . . ?
Er1 Er2 O7 C55 -164.3(5) . . . . ?
O7 Er2 O8 C57 -6.7(5) . . . . ?
O9 Er2 O8 C57 -170.9(5) . . . . ?
O1 Er2 O8 C57 -65.0(5) . . . . ?
O2 Er2 O8 C57 45.7(5) . . . . ?
O10 Er2 O8 C57 147.8(4) . . . . ?
N2 Er2 O8 C57 90.9(5) . . . . ?
N1 Er2 O8 C57 -93.5(5) . . . . ?
Er1 Er2 O8 C57 0.2(6) . . . . ?
O8 Er2 O9 C70 -123.4(5) . . . . ?
O7 Er2 O9 C70 -147.7(5) . . . . ?
O1 Er2 O9 C70 96.2(5) . . . . ?
O2 Er2 O9 C70 8.4(6) . . . . ?
O10 Er2 O9 C70 24.7(5) . . . . ?
N2 Er2 O9 C70 -48.8(5) . . . . ?
N1 Er2 O9 C70 152.8(5) . . . . ?
Er1 Er2 O9 C70 63.3(6) . . . . ?
O8 Er2 O10 C72 23.4(5) . . . . ?
O7 Er2 O10 C72 152.9(4) . . . . ?
O9 Er2 O10 C72 -18.0(4) . . . . ?
O1 Er2 O10 C72 -137.3(4) . . . . ?
O2 Er2 O10 C72 151.5(4) . . . . ?
N2 Er2 O10 C72 80.6(4) . . . . ?
N1 Er2 O10 C72 -77.9(4) . . . . ?
Er1 Er2 O10 C72 -172.6(4) . . . . ?
O3 Er1 O11 C79 -51.4(4) . . . . ?
O6 Er1 O11 C79 66.9(5) . . . . ?
O5 Er1 O11 C79 -104.3(5) . . . . ?
O4 Er1 O11 C79 23.7(4) . . . . ?
O2 Er1 O11 C79 -162.8(5) . . . . ?
O1 Er1 O11 C79 124.2(5) . . . . ?
Er2 Er1 O11 C79 160.2(5) . . . . ?
O8 Er2 N1 C9 -15.6(4) . . . . ?
O7 Er2 N1 C9 -89.0(4) . . . . ?
O9 Er2 N1 C9 57.7(4) . . . . ?
O1 Er2 N1 C9 -177.5(4) . . . . ?
O2 Er2 N1 C9 -151.8(3) . . . . ?
O10 Er2 N1 C9 115.5(4) . . . . ?
N2 Er2 N1 C9 -5.2(6) . . . . ?
Er1 Er2 N1 C9 -165.0(4) . . . . ?
O8 Er2 N1 C1 167.1(3) . . . . ?
O7 Er2 N1 C1 93.6(3) . . . . ?
O9 Er2 N1 C1 -119.7(3) . . . . ?
O1 Er2 N1 C1 5.2(3) . . . . ?
O2 Er2 N1 C1 30.8(4) . . . . ?
O10 Er2 N1 C1 -61.8(3) . . . . ?
N2 Er2 N1 C1 177.4(3) . . . . ?
Er1 Er2 N1 C1 17.6(3) . . . . ?
O8 Er2 N2 C18 37.8(4) . . . . ?
O7 Er2 N2 C18 109.2(4) . . . . ?
O9 Er2 N2 C18 -32.0(4) . . . . ?
O1 Er2 N2 C18 -163.0(4) . . . . ?
O2 Er2 N2 C18 -178.1(5) . . . . ?
O10 Er2 N2 C18 -101.4(4) . . . . ?
N1 Er2 N2 C18 27.4(6) . . . . ?
Er1 Er2 N2 C18 -172.9(4) . . . . ?
O8 Er2 N2 C10 -144.9(4) . . . . ?
O7 Er2 N2 C10 -73.6(3) . . . . ?
O9 Er2 N2 C10 145.3(3) . . . . ?
O1 Er2 N2 C10 14.2(4) . . . . ?
O2 Er2 N2 C10 -0.9(3) . . . . ?
O10 Er2 N2 C10 75.8(3) . . . . ?
N1 Er2 N2 C10 -155.4(3) . . . . ?
Er1 Er2 N2 C10 4.3(3) . . . . ?
C9 N1 C1 C6 -2.0(7) . . . . ?
Er2 N1 C1 C6 175.5(3) . . . . ?
C9 N1 C1 C2 178.8(4) . . . . ?
Er2 N1 C1 C2 -3.7(5) . . . . ?
Er1 O1 C2 C3 25.1(6) . . . . ?
Er2 O1 C2 C3 -173.3(3) . . . . ?
Er1 O1 C2 C1 -154.4(3) . . . . ?
Er2 O1 C2 C1 7.2(5) . . . . ?
N1 C1 C2 O1 -2.0(6) . . . . ?
C6 C1 C2 O1 178.8(4) . . . . ?
N1 C1 C2 C3 178.5(4) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
O1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 -1.9(8) . . . . ?
C4 C5 C6 C7 179.4(5) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
N1 C1 C6 C7 2.6(7) . . . . ?
C2 C1 C6 C7 -178.2(4) . . . . ?
N1 C1 C6 C5 -179.4(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C1 C6 C7 C8 -1.3(7) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C1 N1 C9 C8 0.1(7) . . . . ?
Er2 N1 C9 C8 -177.2(4) . . . . ?
C7 C8 C9 N1 1.2(8) . . . . ?
C18 N2 C10 C15 -0.8(7) . . . . ?
Er2 N2 C10 C15 -178.3(4) . . . . ?
C18 N2 C10 C11 178.3(5) . . . . ?
Er2 N2 C10 C11 0.8(6) . . . . ?
Er1 O2 C11 C12 10.0(7) . . . . ?
Er2 O2 C11 C12 177.9(4) . . . . ?
Er1 O2 C11 C10 -168.9(3) . . . . ?
Er2 O2 C11 C10 -1.0(6) . . . . ?
N2 C10 C11 O2 0.1(7) . . . . ?
C15 C10 C11 O2 179.2(4) . . . . ?
N2 C10 C11 C12 -178.9(4) . . . . ?
C15 C10 C11 C12 0.2(7) . . . . ?
O2 C11 C12 C13 178.1(5) . . . . ?
C10 C11 C12 C13 -2.9(7) . . . . ?
C11 C12 C13 C14 3.3(8) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
N2 C10 C15 C16 1.0(8) . . . . ?
C11 C10 C15 C16 -178.1(5) . . . . ?
N2 C10 C15 C14 -178.7(5) . . . . ?
C11 C10 C15 C14 2.3(8) . . . . ?
C13 C14 C15 C16 178.4(6) . . . . ?
C13 C14 C15 C10 -2.0(8) . . . . ?
C10 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C17 179.9(6) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C10 N2 C18 C17 -0.7(8) . . . . ?
Er2 N2 C18 C17 176.6(4) . . . . ?
C16 C17 C18 N2 1.9(9) . . . . ?
C24 C19 C20 C21 -3.0(11) . . . . ?
C19 C20 C21 C22 1.2(11) . . . . ?
C20 C21 C22 C23 0.9(10) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C20 C19 C24 C23 2.7(9) . . . . ?
C20 C19 C24 C25 177.9(6) . . . . ?
C22 C23 C24 C19 -0.6(9) . . . . ?
C22 C23 C24 C25 -175.6(6) . . . . ?
Er1 O3 C25 C26 8.9(9) . . . . ?
Er1 O3 C25 C24 -172.2(4) . . . . ?
C19 C24 C25 O3 -33.2(7) . . . . ?
C23 C24 C25 O3 141.8(6) . . . . ?
C19 C24 C25 C26 145.7(6) . . . . ?
C23 C24 C25 C26 -39.3(8) . . . . ?
O3 C25 C26 C27 -5.0(8) . . . . ?
C24 C25 C26 C27 176.2(5) . . . . ?
Er1 O4 C27 C26 0.0(8) . . . . ?
Er1 O4 C27 C28 176.8(3) . . . . ?
C25 C26 C27 O4 0.9(8) . . . . ?
C25 C26 C27 C28 -175.7(5) . . . . ?
O4 C27 C28 C33 -22.1(7) . . . . ?
C26 C27 C28 C33 154.9(5) . . . . ?
O4 C27 C28 C29 156.4(5) . . . . ?
C26 C27 C28 C29 -26.7(7) . . . . ?
C33 C28 C29 C30 -0.1(8) . . . . ?
C27 C28 C29 C30 -178.5(5) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -1.2(9) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C31 C32 C33 C28 -1.7(9) . . . . ?
C29 C28 C33 C32 0.8(8) . . . . ?
C27 C28 C33 C32 179.3(5) . . . . ?
C39 C34 C35 C36 0.6(10) . . . . ?
C34 C35 C36 C37 1.6(10) . . . . ?
C35 C36 C37 C38 -2.5(9) . . . . ?
C36 C37 C38 C39 1.3(9) . . . . ?
C35 C34 C39 C38 -1.8(9) . . . . ?
C35 C34 C39 C40 177.7(6) . . . . ?
C37 C38 C39 C34 0.8(8) . . . . ?
C37 C38 C39 C40 -178.6(5) . . . . ?
Er1 O5 C40 C41 31.8(7) . . . . ?
Er1 O5 C40 C39 -148.5(3) . . . . ?
C34 C39 C40 O5 -1.5(7) . . . . ?
C38 C39 C40 O5 178.0(5) . . . . ?
C34 C39 C40 C41 178.2(5) . . . . ?
C38 C39 C40 C41 -2.3(8) . . . . ?
O5 C40 C41 C42 -1.0(8) . . . . ?
C39 C40 C41 C42 179.2(5) . . . . ?
Er1 O6 C42 C41 -20.5(8) . . . . ?
Er1 O6 C42 C43 159.0(3) . . . . ?
C40 C41 C42 O6 -5.1(8) . . . . ?
C40 C41 C42 C43 175.3(5) . . . . ?
O6 C42 C43 C48 14.0(7) . . . . ?
C41 C42 C43 C48 -166.5(5) . . . . ?
O6 C42 C43 C44 -162.0(5) . . . . ?
C41 C42 C43 C44 17.6(8) . . . . ?
C48 C43 C44 C45 -1.6(8) . . . . ?
C42 C43 C44 C45 174.3(5) . . . . ?
C43 C44 C45 C46 0.8(9) . . . . ?
C44 C45 C46 C47 1.1(9) . . . . ?
C45 C46 C47 C48 -2.2(9) . . . . ?
C46 C47 C48 C43 1.3(8) . . . . ?
C44 C43 C48 C47 0.6(8) . . . . ?
C42 C43 C48 C47 -175.5(5) . . . . ?
C54 C49 C50 C51 -3.0(9) . . . . ?
C49 C50 C51 C52 0.8(9) . . . . ?
C50 C51 C52 C53 0.8(9) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C52 C53 C54 C49 -2.0(8) . . . . ?
C52 C53 C54 C55 177.8(5) . . . . ?
C50 C49 C54 C53 3.6(8) . . . . ?
C50 C49 C54 C55 -176.2(5) . . . . ?
Er2 O7 C55 C56 -11.2(8) . . . . ?
Er2 O7 C55 C54 170.2(3) . . . . ?
C53 C54 C55 O7 175.0(5) . . . . ?
C49 C54 C55 O7 -5.1(7) . . . . ?
C53 C54 C55 C56 -3.6(7) . . . . ?
C49 C54 C55 C56 176.2(5) . . . . ?
O7 C55 C56 C57 -1.2(8) . . . . ?
C54 C55 C56 C57 177.3(5) . . . . ?
Er2 O8 C57 C56 0.5(8) . . . . ?
Er2 O8 C57 C58 -179.6(3) . . . . ?
C55 C56 C57 O8 6.2(8) . . . . ?
C55 C56 C57 C58 -173.7(5) . . . . ?
O8 C57 C58 C63 13.1(6) . . . . ?
C56 C57 C58 C63 -167.0(5) . . . . ?
O8 C57 C58 C59 -165.7(5) . . . . ?
C56 C57 C58 C59 14.2(7) . . . . ?
C63 C58 C59 C60 2.1(7) . . . . ?
C57 C58 C59 C60 -179.1(5) . . . . ?
C58 C59 C60 C61 -0.3(8) . . . . ?
C59 C60 C61 C62 -1.3(9) . . . . ?
C60 C61 C62 C63 0.9(8) . . . . ?
C59 C58 C63 C62 -2.5(8) . . . . ?
C57 C58 C63 C62 178.7(4) . . . . ?
C61 C62 C63 C58 1.0(8) . . . . ?
C69 C64 C65 C66 0.1(9) . . . . ?
C64 C65 C66 C67 -1.4(9) . . . . ?
C65 C66 C67 C68 1.6(9) . . . . ?
C66 C67 C68 C69 -0.4(9) . . . . ?
C65 C64 C69 C68 1.0(8) . . . . ?
C65 C64 C69 C70 -178.1(5) . . . . ?
C67 C68 C69 C64 -0.9(8) . . . . ?
C67 C68 C69 C70 178.3(5) . . . . ?
Er2 O9 C70 C71 -20.4(8) . . . . ?
Er2 O9 C70 C69 158.1(4) . . . . ?
C64 C69 C70 O9 -2.1(7) . . . . ?
C68 C69 C70 O9 178.8(5) . . . . ?
C64 C69 C70 C71 176.4(5) . . . . ?
C68 C69 C70 C71 -2.8(8) . . . . ?
O9 C70 C71 C72 -2.8(8) . . . . ?
C69 C70 C71 C72 178.8(5) . . . . ?
Er2 O10 C72 C71 9.9(8) . . . . ?
Er2 O10 C72 C73 -171.2(3) . . . . ?
C70 C71 C72 O10 6.7(9) . . . . ?
C70 C71 C72 C73 -172.3(5) . . . . ?
O10 C72 C73 C74 -114.6(5) . . . . ?
C71 C72 C73 C74 64.5(7) . . . . ?
O10 C72 C73 C78 66.5(7) . . . . ?
C71 C72 C73 C78 -114.5(6) . . . . ?
C78 C73 C74 C75 0.8(8) . . . . ?
C72 C73 C74 C75 -178.2(5) . . . . ?
C73 C74 C75 C76 0.8(9) . . . . ?
C74 C75 C76 C77 -1.0(9) . . . . ?
C75 C76 C77 C78 -0.5(10) . . . . ?
C74 C73 C78 C77 -2.2(8) . . . . ?
C72 C73 C78 C77 176.8(5) . . . . ?
C76 C77 C78 C73 2.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.169
