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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1422678'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H70 N4 O12 Tb2'
_chemical_formula_weight         1765.38

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                   12.010(2)
_cell_length_b                   14.425(3)
_cell_length_c                   23.624(5)
_cell_angle_alpha                104.16(3)
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                104.84(3)
_cell_volume                     3819.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10428
_cell_measurement_theta_min      1.5438
_cell_measurement_theta_max      27.9384

_exptl_crystal_description       block
_exptl_crystal_colour            red
_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    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.8036
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 DFIX 1.52 0.01 C41 C42 C41 C42'
SIMU 0.01 0.02 1.7 C42 C43 C44 C45 C46 C47 C42' C43' C44' C45' C46' C47'
ISOR 0.01 0.02 C42 C43 C44 C45 C46 C47 C42' C43' C44' C45' C46' C47' 
;

_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  ccd
_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            36403
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.08
_reflns_number_total             17765
_reflns_number_gt                12462
_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)+(0.0802P)²+3.9562P] 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       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17765
_refine_ls_number_parameters     1062
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.957
_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 0.87504(2) 0.049863(19) 0.032445(11) 0.02816(10) Uani 1 1 d . . .
Tb2 Tb 0.61313(2) 0.92540(2) 0.486286(13) 0.03876(11) Uani 1 1 d . . .
O1 O 0.9565(3) -0.0897(3) 0.01487(18) 0.0315(9) Uani 1 1 d . . .
O2 O 0.5470(4) 0.4203(3) 0.0954(2) 0.0441(11) Uani 1 1 d . . .
O3 O 0.7712(3) -0.0655(3) -0.05202(17) 0.0321(9) Uani 1 1 d . . .
O4 O 0.7968(3) 0.1336(3) -0.02304(17) 0.0311(8) Uani 1 1 d . . .
O5 O 0.9516(3) 0.0467(3) 0.12447(17) 0.0359(9) Uani 1 1 d . . .
O6 O 0.9433(4) 0.2108(3) 0.08946(17) 0.0377(10) Uani 1 1 d . A .
O7 O 0.5776(3) 1.0780(3) 0.53934(18) 0.0409(10) Uani 1 1 d . . .
O8 O 0.8649(7) 0.5007(4) 0.3499(3) 0.093(2) Uani 1 1 d . . .
O9 O 0.7271(3) 1.0513(3) 0.44768(18) 0.0390(10) Uani 1 1 d . . .
O10 O 0.6173(3) 0.8639(3) 0.38576(18) 0.0412(10) Uani 1 1 d . . .
O11 O 0.5669(3) 0.9046(3) 0.57854(19) 0.0448(11) Uani 1 1 d . . .
O12 O 0.5416(4) 0.7581(3) 0.4794(2) 0.0478(11) Uani 1 1 d . . .
N1 N 0.7522(4) -0.0951(3) 0.0614(2) 0.0284(10) Uani 1 1 d . . .
N2 N 0.6826(4) 0.0725(3) 0.0798(2) 0.0322(10) Uani 1 1 d . . .
N3 N 0.7788(4) 1.0317(4) 0.5571(2) 0.0418(13) Uani 1 1 d . . .
N4 N 0.8047(4) 0.8542(4) 0.4898(2) 0.0436(13) Uani 1 1 d . . .
C1 C 0.7921(5) -0.1770(4) 0.0540(2) 0.0324(12) Uani 1 1 d . . .
C2 C 0.9015(5) -0.1719(4) 0.0291(3) 0.0349(13) Uani 1 1 d . . .
C3 C 0.9412(5) -0.2568(4) 0.0216(3) 0.0411(15) Uani 1 1 d . . .
H3 H 1.0135 -0.2565 0.0060 0.049 Uiso 1 1 calc R . .
C4 C 0.8773(6) -0.3428(5) 0.0363(3) 0.0471(17) Uani 1 1 d . . .
H4 H 0.9072 -0.3991 0.0296 0.056 Uiso 1 1 calc R . .
C5 C 0.7737(6) -0.3480(5) 0.0598(3) 0.0442(15) Uani 1 1 d . . .
H5 H 0.7322 -0.4071 0.0691 0.053 Uiso 1 1 calc R . .
C6 C 0.7287(5) -0.2641(4) 0.0702(3) 0.0354(13) Uani 1 1 d . . .
C7 C 0.6232(5) -0.2615(4) 0.0939(3) 0.0387(14) Uani 1 1 d . . .
H7 H 0.5791 -0.3173 0.1056 0.046 Uiso 1 1 calc R . .
C8 C 0.5836(5) -0.1791(4) 0.1003(3) 0.0361(13) Uani 1 1 d . . .
H8 H 0.5118 -0.1776 0.1160 0.043 Uiso 1 1 calc R . .
C9 C 0.6505(5) -0.0963(4) 0.0833(3) 0.0324(12) Uani 1 1 d . . .
C10 C 0.6129(5) -0.0052(4) 0.0887(3) 0.0340(13) Uani 1 1 d . . .
H10 H 0.5370 -0.0040 0.0988 0.041 Uiso 1 1 calc R . .
C11 C 0.6396(5) 0.1579(4) 0.0839(3) 0.0305(12) Uani 1 1 d . . .
C12 C 0.5454(5) 0.1566(4) 0.0496(2) 0.0308(12) Uani 1 1 d . . .
H12 H 0.5035 0.0959 0.0232 0.037 Uiso 1 1 calc R . .
C13 C 0.5096(5) 0.2414(4) 0.0526(3) 0.0358(13) Uani 1 1 d . . .
H13 H 0.4428 0.2384 0.0291 0.043 Uiso 1 1 calc R . .
C14 C 0.5719(5) 0.3303(4) 0.0899(3) 0.0345(13) Uani 1 1 d . . .
C15 C 0.6669(5) 0.3331(5) 0.1261(3) 0.0449(16) Uani 1 1 d . . .
H15 H 0.7080 0.3938 0.1529 0.054 Uiso 1 1 calc R . .
C16 C 0.7014(5) 0.2480(5) 0.1232(3) 0.0439(16) Uani 1 1 d . . .
H16 H 0.7665 0.2501 0.1476 0.053 Uiso 1 1 calc R . .
C17 C 0.4575(6) 0.4225(5) 0.0557(3) 0.0431(15) Uani 1 1 d . . .
H17A H 0.4480 0.4899 0.0639 0.065 Uiso 1 1 calc R . .
H17B H 0.3849 0.3763 0.0604 0.065 Uiso 1 1 calc R . .
H17C H 0.4778 0.4029 0.0154 0.065 Uiso 1 1 calc R . .
C18 C 0.7200(5) -0.2420(4) -0.1369(3) 0.0366(13) Uani 1 1 d . . .
H18 H 0.7759 -0.2315 -0.1053 0.044 Uiso 1 1 calc R . .
C19 C 0.6815(6) -0.3349(4) -0.1758(3) 0.0440(15) Uani 1 1 d . . .
H19 H 0.7127 -0.3874 -0.1717 0.053 Uiso 1 1 calc R . .
C20 C 0.5966(7) -0.3510(5) -0.2210(3) 0.0542(18) Uani 1 1 d . . .
H20 H 0.5680 -0.4154 -0.2468 0.065 Uiso 1 1 calc R . .
C21 C 0.5540(6) -0.2747(5) -0.2286(3) 0.0501(17) Uani 1 1 d . . .
H21 H 0.4982 -0.2857 -0.2605 0.060 Uiso 1 1 calc R . .
C22 C 0.5930(5) -0.1810(4) -0.1894(3) 0.0370(13) Uani 1 1 d . . .
H22 H 0.5618 -0.1287 -0.1939 0.044 Uiso 1 1 calc R . .
C23 C 0.6779(5) -0.1638(4) -0.1436(2) 0.0298(11) Uani 1 1 d . . .
C24 C 0.7239(4) -0.0648(4) -0.0997(2) 0.0278(11) Uani 1 1 d . . .
C25 C 0.7126(5) 0.0228(4) -0.1138(2) 0.0308(12) Uani 1 1 d . . .
H25 H 0.6776 0.0171 -0.1514 0.037 Uiso 1 1 calc R . .
C26 C 0.7502(4) 0.1166(4) -0.0751(2) 0.0265(11) Uani 1 1 d . . .
C27 C 0.7334(4) 0.2049(4) -0.0929(3) 0.0304(12) Uani 1 1 d . . .
C28 C 0.7155(5) 0.2072(5) -0.1512(3) 0.0376(13) Uani 1 1 d . . .
H28 H 0.7174 0.1509 -0.1817 0.045 Uiso 1 1 calc R . .
C29 C 0.6950(6) 0.2895(5) -0.1656(3) 0.0463(16) Uani 1 1 d . . .
H29 H 0.6826 0.2888 -0.2055 0.056 Uiso 1 1 calc R . .
C30 C 0.6926(6) 0.3712(5) -0.1225(3) 0.0470(16) Uani 1 1 d . . .
H30 H 0.6773 0.4269 -0.1325 0.056 Uiso 1 1 calc R . .
C31 C 0.7125(6) 0.3733(5) -0.0640(3) 0.0434(15) Uani 1 1 d . . .
H31 H 0.7123 0.4308 -0.0341 0.052 Uiso 1 1 calc R . .
C32 C 0.7328(5) 0.2906(4) -0.0491(3) 0.0360(13) Uani 1 1 d . . .
H32 H 0.7463 0.2924 -0.0090 0.043 Uiso 1 1 calc R . .
C33 C 1.0280(5) -0.0339(5) 0.2068(3) 0.0432(15) Uani 1 1 d . . .
H33 H 0.9668 -0.0755 0.1785 0.052 Uiso 1 1 calc R . .
C34 C 1.0846(6) -0.0757(6) 0.2424(3) 0.0500(17) Uani 1 1 d . . .
H34 H 1.0618 -0.1453 0.2383 0.060 Uiso 1 1 calc R . .
C35 C 1.1739(5) -0.0150(6) 0.2838(3) 0.0537(19) Uani 1 1 d . . .
H35 H 1.2114 -0.0431 0.3085 0.064 Uiso 1 1 calc R . .
C36 C 1.2086(5) 0.0857(6) 0.2893(3) 0.0497(17) Uani 1 1 d . . .
H36 H 1.2706 0.1268 0.3174 0.060 Uiso 1 1 calc R . .
C37 C 1.1525(5) 0.1275(5) 0.2537(3) 0.0438(15) Uani 1 1 d . . .
H37 H 1.1768 0.1969 0.2575 0.053 Uiso 1 1 calc R . .
C38 C 1.0605(5) 0.0674(5) 0.2123(2) 0.0362(13) Uani 1 1 d . . .
C39 C 1.0044(5) 0.1089(5) 0.1707(3) 0.0345(13) Uani 1 1 d . . .
C40 C 1.0120(5) 0.2109(5) 0.1837(3) 0.0397(14) Uani 1 1 d . A .
H40 H 1.0380 0.2502 0.2226 0.048 Uiso 1 1 calc R . .
C41 C 0.9832(5) 0.2574(4) 0.1422(3) 0.0321(12) Uani 1 1 d D . .
C42 C 1.0043(14) 0.3677(6) 0.1581(7) 0.037(2) Uani 0.518(7) 1 d PDU A 1
C43 C 1.0764(11) 0.4316(9) 0.2049(6) 0.047(2) Uani 0.518(7) 1 d PU A 1
H43 H 1.1159 0.4063 0.2304 0.056 Uiso 0.518(7) 1 calc PR A 1
C44 C 1.0920(12) 0.5339(10) 0.2154(7) 0.057(3) Uani 0.518(7) 1 d PU A 1
H44 H 1.1427 0.5777 0.2478 0.069 Uiso 0.518(7) 1 calc PR A 1
C45 C 1.0366(13) 0.5709(11) 0.1804(7) 0.054(2) Uani 0.518(7) 1 d PU A 1
H45 H 1.0464 0.6405 0.1885 0.064 Uiso 0.518(7) 1 calc PR A 1
C46 C 0.9670(12) 0.5093(10) 0.1338(6) 0.048(2) Uani 0.518(7) 1 d PU A 1
H46 H 0.9262 0.5356 0.1096 0.057 Uiso 0.518(7) 1 calc PR A 1
C47 C 0.9538(12) 0.4073(9) 0.1205(6) 0.042(2) Uani 0.518(7) 1 d PU A 1
H47 H 0.9099 0.3652 0.0854 0.051 Uiso 0.518(7) 1 calc PR A 1
C42' C 0.9936(11) 0.3694(5) 0.1578(5) 0.040(2) Uani 0.482(7) 1 d PGDU A 2
C43' C 0.9667(10) 0.4157(6) 0.2125(4) 0.049(3) Uani 0.482(7) 1 d PGU A 2
H43' H 0.9474 0.3793 0.2411 0.059 Uiso 0.482(7) 1 calc PR A 2
C44' C 0.9680(9) 0.5154(6) 0.2255(4) 0.057(3) Uani 0.482(7) 1 d PGU A 2
H44' H 0.9495 0.5470 0.2630 0.069 Uiso 0.482(7) 1 calc PR A 2
C45' C 0.9961(9) 0.5686(5) 0.1838(5) 0.054(3) Uani 0.482(7) 1 d PGU A 2
H45' H 0.9970 0.6367 0.1927 0.065 Uiso 0.482(7) 1 calc PR A 2
C46' C 1.0231(9) 0.5223(6) 0.1290(4) 0.047(2) Uani 0.482(7) 1 d PGU A 2
H46' H 1.0423 0.5587 0.1005 0.056 Uiso 0.482(7) 1 calc PR A 2
C47' C 1.0218(10) 0.4227(6) 0.1160(4) 0.043(2) Uani 0.482(7) 1 d PGU A 2
H47' H 1.0402 0.3910 0.0786 0.052 Uiso 0.482(7) 1 calc PR A 2
C48 C 0.7484(14) 0.4378(10) 0.3126(7) 0.053(4) Uani 0.50 1 d P B 3
H48A H 0.6864 0.4288 0.3387 0.080 Uiso 0.50 1 calc PR B 3
H48B H 0.7566 0.3728 0.2914 0.080 Uiso 0.50 1 calc PR B 3
H48C H 0.7291 0.4726 0.2845 0.080 Uiso 0.50 1 calc PR B 3
C48' C 0.8162(15) 0.4509(11) 0.2892(7) 0.060(4) Uani 0.50 1 d P B 4
H48D H 0.8775 0.4595 0.2627 0.090 Uiso 0.50 1 calc PR B 4
H48E H 0.7558 0.4799 0.2788 0.090 Uiso 0.50 1 calc PR B 4
H48F H 0.7828 0.3799 0.2854 0.090 Uiso 0.50 1 calc PR B 4
C49 C 0.7692(5) 1.1226(6) 0.5861(3) 0.0431(16) Uani 1 1 d . . .
C50 C 0.6603(5) 1.1450(5) 0.5769(3) 0.0424(15) Uani 1 1 d . . .
C51 C 0.6508(6) 1.2359(6) 0.6078(3) 0.0540(19) Uani 1 1 d . . .
H51 H 0.5793 1.2517 0.6039 0.065 Uiso 1 1 calc R . .
C52 C 0.7435(6) 1.3070(6) 0.6453(4) 0.068(2) Uani 1 1 d . . .
H52 H 0.7340 1.3701 0.6647 0.081 Uiso 1 1 calc R . .
C53 C 0.8470(6) 1.2863(7) 0.6541(4) 0.065(2) Uani 1 1 d . . .
H53 H 0.9082 1.3341 0.6799 0.078 Uiso 1 1 calc R . .
C54 C 0.8615(5) 1.1943(6) 0.6247(3) 0.0503(18) Uani 1 1 d . . .
C55 C 0.9659(6) 1.1669(6) 0.6299(3) 0.0528(19) Uani 1 1 d . . .
H55 H 1.0300 1.2120 0.6550 0.063 Uiso 1 1 calc R . .
C56 C 0.9749(5) 1.0774(6) 0.5994(3) 0.0491(18) Uani 1 1 d . . .
H56 H 1.0452 1.0597 0.6028 0.059 Uiso 1 1 calc R . .
C57 C 0.8791(5) 1.0099(5) 0.5622(3) 0.0454(16) Uani 1 1 d . . .
C58 C 0.8871(6) 0.9148(6) 0.5275(3) 0.0525(19) Uani 1 1 d . . .
H58 H 0.9561 0.8960 0.5327 0.063 Uiso 1 1 calc R . .
C59 C 0.8204(6) 0.7635(6) 0.4562(3) 0.0535(18) Uani 1 1 d . . .
C60 C 0.9082(6) 0.7205(6) 0.4687(3) 0.0561(19) Uani 1 1 d . B .
H60 H 0.9602 0.7520 0.5030 0.067 Uiso 1 1 calc R . .
C61 C 0.9199(7) 0.6339(6) 0.4324(4) 0.060(2) Uani 1 1 d . . .
H61 H 0.9806 0.6070 0.4411 0.072 Uiso 1 1 calc R B .
C62 C 0.8437(8) 0.5862(5) 0.3833(4) 0.062(2) Uani 1 1 d . B .
C63 C 0.7547(7) 0.6253(6) 0.3711(4) 0.066(2) Uani 1 1 d . . .
H63 H 0.7017 0.5923 0.3373 0.080 Uiso 1 1 calc R B .
C64 C 0.7430(6) 0.7108(5) 0.4073(3) 0.0529(18) Uani 1 1 d . B .
H64 H 0.6800 0.7353 0.3988 0.063 Uiso 1 1 calc R . .
C65 C 0.8327(6) 1.2411(5) 0.4391(3) 0.0433(15) Uani 1 1 d . . .
H65 H 0.7747 1.2325 0.4655 0.052 Uiso 1 1 calc R . .
C66 C 0.8961(7) 1.3365(5) 0.4393(3) 0.0532(18) Uani 1 1 d . . .
H66 H 0.8805 1.3927 0.4650 0.064 Uiso 1 1 calc R . .
C67 C 0.9822(7) 1.3487(5) 0.4018(4) 0.061(2) Uani 1 1 d . . .
H67 H 1.0255 1.4136 0.4014 0.073 Uiso 1 1 calc R . .
C68 C 1.0052(7) 1.2668(5) 0.3651(3) 0.0560(19) Uani 1 1 d . . .
H68 H 1.0664 1.2755 0.3405 0.067 Uiso 1 1 calc R . .
C69 C 0.9405(5) 1.1729(5) 0.3638(3) 0.0409(14) Uani 1 1 d . . .
H69 H 0.9556 1.1174 0.3372 0.049 Uiso 1 1 calc R . .
C70 C 0.8529(5) 1.1579(4) 0.4008(3) 0.0326(12) Uani 1 1 d . . .
C71 C 0.7762(5) 1.0569(4) 0.4017(3) 0.0324(12) Uani 1 1 d . . .
C72 C 0.7643(4) 0.9767(4) 0.3519(3) 0.0311(12) Uani 1 1 d . . .
H72 H 0.8113 0.9856 0.3208 0.037 Uiso 1 1 calc R . .
C73 C 0.6849(5) 0.8841(4) 0.3469(3) 0.0344(13) Uani 1 1 d . . .
C74 C 0.6774(5) 0.7994(4) 0.2945(3) 0.0359(13) Uani 1 1 d . . .
C75 C 0.7718(6) 0.7923(5) 0.2617(3) 0.0430(15) Uani 1 1 d . . .
H75 H 0.8402 0.8458 0.2701 0.052 Uiso 1 1 calc R . .
C76 C 0.7668(7) 0.7082(6) 0.2172(3) 0.061(2) Uani 1 1 d . . .
H76 H 0.8317 0.7047 0.1954 0.074 Uiso 1 1 calc R . .
C77 C 0.6698(9) 0.6305(6) 0.2044(4) 0.068(2) Uani 1 1 d . . .
H77 H 0.6681 0.5722 0.1746 0.082 Uiso 1 1 calc R . .
C78 C 0.5724(8) 0.6365(5) 0.2350(4) 0.067(3) Uani 1 1 d . . .
H78 H 0.5034 0.5836 0.2251 0.081 Uiso 1 1 calc R . .
C79 C 0.5774(7) 0.7212(5) 0.2804(3) 0.0563(19) Uani 1 1 d . . .
H79 H 0.5119 0.7251 0.3018 0.068 Uiso 1 1 calc R . .
C80 C 0.5019(6) 0.9756(6) 0.6868(3) 0.0483(17) Uani 1 1 d . . .
H80 H 0.5623 1.0162 0.6713 0.058 Uiso 1 1 calc R . .
C81 C 0.4619(6) 1.0164(6) 0.7395(3) 0.0572(19) Uani 1 1 d . . .
H81 H 0.4959 1.0838 0.7599 0.069 Uiso 1 1 calc R . .
C82 C 0.3727(7) 0.9589(7) 0.7622(3) 0.059(2) Uani 1 1 d . . .
H82 H 0.3440 0.9872 0.7976 0.071 Uiso 1 1 calc R . .
C83 C 0.3257(6) 0.8604(7) 0.7334(3) 0.058(2) Uani 1 1 d . . .
H83 H 0.2657 0.8205 0.7494 0.070 Uiso 1 1 calc R . .
C84 C 0.3661(6) 0.8184(6) 0.6802(3) 0.0492(17) Uani 1 1 d . . .
H84 H 0.3330 0.7506 0.6604 0.059 Uiso 1 1 calc R . .
C85 C 0.4551(5) 0.8769(5) 0.6565(3) 0.0422(15) Uani 1 1 d . . .
C86 C 0.4955(5) 0.8404(5) 0.5969(3) 0.0401(14) Uani 1 1 d . . .
C87 C 0.4518(5) 0.7413(5) 0.5655(3) 0.0443(16) Uani 1 1 d . . .
H87 H 0.4030 0.6968 0.5840 0.053 Uiso 1 1 calc R . .
C88 C 0.4766(5) 0.7047(5) 0.5081(3) 0.0407(14) Uani 1 1 d . . .
C89 C 0.4264(5) 0.5973(5) 0.4760(3) 0.0437(15) Uani 1 1 d . . .
C90 C 0.3513(8) 0.5296(6) 0.4979(4) 0.076(3) Uani 1 1 d . . .
H90 H 0.3288 0.5502 0.5362 0.091 Uiso 1 1 calc R . .
C91 C 0.3069(9) 0.4325(7) 0.4664(5) 0.094(4) Uani 1 1 d . . .
H91 H 0.2547 0.3878 0.4834 0.112 Uiso 1 1 calc R . .
C92 C 0.3356(6) 0.3997(5) 0.4124(4) 0.0572(19) Uani 1 1 d . . .
H92 H 0.3025 0.3330 0.3904 0.069 Uiso 1 1 calc R . .
C93 C 0.4142(9) 0.4646(7) 0.3896(4) 0.091(3) Uani 1 1 d . . .
H93 H 0.4387 0.4421 0.3519 0.109 Uiso 1 1 calc R . .
C94 C 0.4579(8) 0.5625(7) 0.4208(4) 0.090(3) Uani 1 1 d . . .
H94 H 0.5108 0.6068 0.4038 0.108 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
Tb1 O6 2.306(4) . ?
Tb1 O4 2.315(4) . ?
Tb1 O1 2.345(4) 2_755 ?
Tb1 O3 2.346(4) . ?
Tb1 O5 2.356(4) . ?
Tb1 O1 2.408(3) . ?
Tb1 N1 2.486(5) . ?
Tb1 N2 2.652(5) . ?
Tb1 Tb1 3.8445(12) 2_755 ?
Tb2 O12 2.309(5) . ?
Tb2 O10 2.329(4) . ?
Tb2 O11 2.333(4) . ?
Tb2 O7 2.340(4) 2_676 ?
Tb2 O9 2.366(4) . ?
Tb2 O7 2.399(4) . ?
Tb2 N3 2.477(5) . ?
Tb2 N4 2.757(5) . ?
Tb2 Tb2 3.8514(12) 2_676 ?
O1 C2 1.327(7) . ?
O1 Tb1 2.345(4) 2_755 ?
O2 C14 1.382(6) . ?
O2 C17 1.421(7) . ?
O3 C24 1.254(6) . ?
O4 C26 1.278(6) . ?
O5 C39 1.263(7) . ?
O6 C41 1.277(6) . ?
O7 C50 1.326(7) . ?
O7 Tb2 2.340(4) 2_676 ?
O8 C62 1.380(9) . ?
O8 C48' 1.469(17) . ?
O8 C48 1.567(17) . ?
O9 C71 1.258(7) . ?
O10 C73 1.278(7) . ?
O11 C86 1.259(8) . ?
O12 C88 1.278(7) . ?
N1 C9 1.335(7) . ?
N1 C1 1.361(7) . ?
N2 C10 1.283(7) . ?
N2 C11 1.436(6) . ?
N3 C57 1.330(8) . ?
N3 C49 1.357(9) . ?
N4 C58 1.294(8) . ?
N4 C59 1.415(9) . ?
C1 C6 1.436(8) . ?
C1 C2 1.444(8) . ?
C2 C3 1.397(8) . ?
C3 C4 1.409(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(8) . ?
C7 C8 1.366(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.474(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(7) . ?
C11 C16 1.409(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(8) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.383(8) . ?
C18 C23 1.387(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.504(7) . ?
C24 C25 1.420(7) . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(7) . ?
C27 C28 1.398(8) . ?
C27 C32 1.406(8) . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.384(9) . ?
C33 C34 1.402(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.497(8) . ?
C39 C40 1.407(8) . ?
C40 C41 1.398(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.495(8) . ?
C41 C42' 1.538(7) . ?
C42 C43 1.367(19) . ?
C42 C47 1.373(19) . ?
C43 C44 1.397(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.33(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.34(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(17) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C42' C43' 1.3900 . ?
C42' C47' 1.3900 . ?
C43' C44' 1.3900 . ?
C43' H43' 0.9500 . ?
C44' C45' 1.3900 . ?
C44' H44' 0.9500 . ?
C45' C46' 1.3900 . ?
C45' H45' 0.9500 . ?
C46' C47' 1.3900 . ?
C46' H46' 0.9500 . ?
C47' H47' 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C54 1.425(8) . ?
C49 C50 1.449(9) . ?
C50 C51 1.370(10) . ?
C51 C52 1.413(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(10) . ?
C55 C56 1.348(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.415(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.443(10) . ?
C58 H58 0.9500 . ?
C59 C64 1.391(9) . ?
C59 C60 1.412(10) . ?
C60 C61 1.374(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(11) . ?
C63 C64 1.360(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.390(10) . ?
C65 C70 1.396(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.517(8) . ?
C71 C72 1.409(8) . ?
C72 C73 1.405(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.493(8) . ?
C74 C79 1.389(9) . ?
C74 C75 1.399(9) . ?
C75 C76 1.384(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.362(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(10) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C85 1.389(10) . ?
C80 C81 1.394(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.383(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.410(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.401(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.516(9) . ?
C86 C87 1.395(9) . ?
C87 C88 1.399(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.505(9) . ?
C89 C90 1.362(10) . ?
C89 C94 1.376(10) . ?
C90 C91 1.375(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.332(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.371(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(11) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O4 79.45(14) . . ?
O6 Tb1 O1 84.00(14) . 2_755 ?
O4 Tb1 O1 86.58(13) . 2_755 ?
O6 Tb1 O3 150.81(14) . . ?
O4 Tb1 O3 71.38(13) . . ?
O1 Tb1 O3 93.30(14) 2_755 . ?
O6 Tb1 O5 71.25(14) . . ?
O4 Tb1 O5 148.40(13) . . ?
O1 Tb1 O5 101.54(14) 2_755 . ?
O3 Tb1 O5 137.29(13) . . ?
O6 Tb1 O1 131.97(13) . . ?
O4 Tb1 O1 137.28(13) . . ?
O1 Tb1 O1 72.05(15) 2_755 . ?
O3 Tb1 O1 73.39(13) . . ?
O5 Tb1 O1 73.62(14) . . ?
O6 Tb1 N1 127.52(15) . . ?
O4 Tb1 N1 121.25(14) . . ?
O1 Tb1 N1 138.83(13) 2_755 . ?
O3 Tb1 N1 71.31(14) . . ?
O5 Tb1 N1 71.28(14) . . ?
O1 Tb1 N1 67.02(13) . . ?
O6 Tb1 N2 80.71(15) . . ?
O4 Tb1 N2 74.71(14) . . ?
O1 Tb1 N2 157.67(14) 2_755 . ?
O3 Tb1 N2 92.18(14) . . ?
O5 Tb1 N2 88.87(14) . . ?
O1 Tb1 N2 130.19(14) . . ?
N1 Tb1 N2 63.21(14) . . ?
O6 Tb1 Tb1 110.80(11) . 2_755 ?
O4 Tb1 Tb1 115.08(9) . 2_755 ?
O1 Tb1 Tb1 36.58(9) 2_755 2_755 ?
O3 Tb1 Tb1 81.72(9) . 2_755 ?
O5 Tb1 Tb1 86.87(10) . 2_755 ?
O1 Tb1 Tb1 35.47(9) . 2_755 ?
N1 Tb1 Tb1 102.39(10) . 2_755 ?
N2 Tb1 Tb1 165.58(10) . 2_755 ?
O12 Tb2 O10 81.10(16) . . ?
O12 Tb2 O11 70.96(16) . . ?
O10 Tb2 O11 151.94(16) . . ?
O12 Tb2 O7 86.01(17) . 2_676 ?
O10 Tb2 O7 84.12(14) . 2_676 ?
O11 Tb2 O7 91.29(15) . 2_676 ?
O12 Tb2 O9 148.25(15) . . ?
O10 Tb2 O9 70.42(15) . . ?
O11 Tb2 O9 137.17(15) . . ?
O7 Tb2 O9 104.22(15) 2_676 . ?
O12 Tb2 O7 137.41(15) . . ?
O10 Tb2 O7 129.43(15) . . ?
O11 Tb2 O7 73.97(16) . . ?
O7 Tb2 O7 71.29(16) 2_676 . ?
O9 Tb2 O7 73.82(14) . . ?
O12 Tb2 N3 121.93(18) . . ?
O10 Tb2 N3 126.57(15) . . ?
O11 Tb2 N3 73.15(15) . . ?
O7 Tb2 N3 138.69(17) 2_676 . ?
O9 Tb2 N3 68.92(16) . . ?
O7 Tb2 N3 67.69(16) . . ?
O12 Tb2 N4 74.46(16) . . ?
O10 Tb2 N4 81.80(16) . . ?
O11 Tb2 N4 92.88(15) . . ?
O7 Tb2 N4 157.43(16) 2_676 . ?
O9 Tb2 N4 87.55(15) . . ?
O7 Tb2 N4 131.09(15) . . ?
N3 Tb2 N4 63.42(18) . . ?
O12 Tb2 Tb2 114.60(12) . 2_676 ?
O10 Tb2 Tb2 109.47(11) . 2_676 ?
O11 Tb2 Tb2 80.89(11) . 2_676 ?
O7 Tb2 Tb2 36.15(11) 2_676 2_676 ?
O9 Tb2 Tb2 88.61(11) . 2_676 ?
O7 Tb2 Tb2 35.14(9) . 2_676 ?
N3 Tb2 Tb2 102.71(14) . 2_676 ?
N4 Tb2 Tb2 166.04(12) . 2_676 ?
C2 O1 Tb1 132.1(3) . 2_755 ?
C2 O1 Tb1 119.8(3) . . ?
Tb1 O1 Tb1 107.95(15) 2_755 . ?
C14 O2 C17 117.1(5) . . ?
C24 O3 Tb1 138.0(4) . . ?
C26 O4 Tb1 137.9(3) . . ?
C39 O5 Tb1 137.4(4) . . ?
C41 O6 Tb1 139.4(4) . . ?
C50 O7 Tb2 131.7(4) . 2_676 ?
C50 O7 Tb2 119.5(4) . . ?
Tb2 O7 Tb2 108.71(16) 2_676 . ?
C62 O8 C48' 124.9(8) . . ?
C62 O8 C48 106.5(8) . . ?
C48' O8 C48 38.3(8) . . ?
C71 O9 Tb2 137.4(4) . . ?
C73 O10 Tb2 136.5(4) . . ?
C86 O11 Tb2 135.0(4) . . ?
C88 O12 Tb2 136.7(4) . . ?
C9 N1 C1 119.1(5) . . ?
C9 N1 Tb1 123.6(4) . . ?
C1 N1 Tb1 117.3(4) . . ?
C10 N2 C11 117.3(5) . . ?
C10 N2 Tb1 116.8(4) . . ?
C11 N2 Tb1 124.4(4) . . ?
C57 N3 C49 119.5(5) . . ?
C57 N3 Tb2 123.8(5) . . ?
C49 N3 Tb2 116.2(4) . . ?
C58 N4 C59 119.7(6) . . ?
C58 N4 Tb2 112.3(5) . . ?
C59 N4 Tb2 128.0(4) . . ?
N1 C1 C6 121.7(5) . . ?
N1 C1 C2 116.6(5) . . ?
C6 C1 C2 121.8(5) . . ?
O1 C2 C3 124.8(5) . . ?
O1 C2 C1 119.3(5) . . ?
C3 C2 C1 115.9(5) . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 123.9(6) . . ?
C7 C6 C1 117.2(5) . . ?
C5 C6 C1 118.8(5) . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.3(5) . . ?
N1 C9 C10 115.5(5) . . ?
C8 C9 C10 122.1(5) . . ?
N2 C10 C9 119.9(5) . . ?
N2 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C16 119.0(5) . . ?
C12 C11 N2 123.2(5) . . ?
C16 C11 N2 117.8(5) . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 O2 124.8(5) . . ?
C13 C14 C15 119.9(5) . . ?
O2 C14 C15 115.4(5) . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C23 C18 H18 119.6 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 118.9(5) . . ?
C18 C23 C24 118.0(5) . . ?
C22 C23 C24 123.1(5) . . ?
O3 C24 C25 123.8(5) . . ?
O3 C24 C23 116.4(5) . . ?
C25 C24 C23 119.8(5) . . ?
C26 C25 C24 123.2(5) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
O4 C26 C25 124.2(5) . . ?
O4 C26 C27 115.9(5) . . ?
C25 C26 C27 119.8(5) . . ?
C28 C27 C32 117.3(5) . . ?
C28 C27 C26 123.7(5) . . ?
C32 C27 C26 119.0(5) . . ?
C29 C28 C27 121.7(6) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 120.7(6) . . ?
C38 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.5(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 118.8(6) . . ?
C33 C38 C39 119.4(5) . . ?
C37 C38 C39 121.6(6) . . ?
O5 C39 C40 123.7(6) . . ?
O5 C39 C38 115.7(5) . . ?
C40 C39 C38 120.6(5) . . ?
C41 C40 C39 123.1(5) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
O6 C41 C40 123.4(5) . . ?
O6 C41 C42 116.8(8) . . ?
C40 C41 C42 119.7(8) . . ?
O6 C41 C42' 114.7(6) . . ?
C40 C41 C42' 121.8(6) . . ?
C42 C41 C42' 4.9(11) . . ?
C43 C42 C47 118.2(10) . . ?
C43 C42 C41 124.5(13) . . ?
C47 C42 C41 117.1(12) . . ?
C42 C43 C44 120.1(13) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 121.0(14) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.6(14) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 121.0(14) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 119.9(12) . . ?
C42 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C43' C42' C47' 120.0 . . ?
C43' C42' C41 119.6(7) . . ?
C47' C42' C41 120.3(7) . . ?
C42' C43' C44' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C45' C44' H44' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' C42' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C42' C47' H47' 120.0 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C48' H48D 109.5 . . ?
O8 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
O8 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N3 C49 C54 122.1(6) . . ?
N3 C49 C50 117.6(5) . . ?
C54 C49 C50 120.3(7) . . ?
O7 C50 C51 124.3(6) . . ?
O7 C50 C49 118.7(6) . . ?
C51 C50 C49 116.9(6) . . ?
C50 C51 C52 122.3(7) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.4(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 123.5(6) . . ?
C53 C54 C49 120.0(7) . . ?
C55 C54 C49 116.4(7) . . ?
C56 C55 C54 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
N3 C57 C56 121.6(7) . . ?
N3 C57 C58 117.3(6) . . ?
C56 C57 C58 121.0(6) . . ?
N4 C58 C57 123.0(7) . . ?
N4 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C64 C59 C60 116.5(8) . . ?
C64 C59 N4 118.3(6) . . ?
C60 C59 N4 125.2(7) . . ?
C61 C60 C59 121.3(7) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 120.0(8) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 O8 114.7(8) . . ?
C61 C62 C63 119.8(8) . . ?
O8 C62 C63 125.5(8) . . ?
C64 C63 C62 120.1(7) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C59 122.1(7) . . ?
C63 C64 H64 118.9 . . ?
C59 C64 H64 118.9 . . ?
C66 C65 C70 121.0(7) . . ?
C66 C65 H65 119.5 . . ?
C70 C65 H65 119.5 . . ?
C67 C66 C65 119.3(7) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C68 C67 C66 120.1(7) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.6(7) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.9(6) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 118.1(6) . . ?
C69 C70 C71 124.4(5) . . ?
C65 C70 C71 117.5(6) . . ?
O9 C71 C72 124.7(5) . . ?
O9 C71 C70 116.7(5) . . ?
C72 C71 C70 118.6(5) . . ?
C73 C72 C71 121.8(5) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
O10 C73 C72 124.5(6) . . ?
O10 C73 C74 114.9(5) . . ?
C72 C73 C74 120.6(5) . . ?
C79 C74 C75 118.5(6) . . ?
C79 C74 C73 119.4(6) . . ?
C75 C74 C73 121.9(5) . . ?
C76 C75 C74 120.8(7) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C77 C76 C75 120.7(8) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 119.9(7) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 119.5(7) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C74 C79 C78 120.5(8) . . ?
C74 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C85 C80 C81 121.3(7) . . ?
C85 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 120.1(8) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 119.8(7) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.4(7) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 119.9(7) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C80 C85 C84 118.4(6) . . ?
C80 C85 C86 118.1(6) . . ?
C84 C85 C86 123.2(7) . . ?
O11 C86 C87 124.3(6) . . ?
O11 C86 C85 116.0(6) . . ?
C87 C86 C85 119.8(6) . . ?
C86 C87 C88 122.8(6) . . ?
C86 C87 H87 118.6 . . ?
C88 C87 H87 118.6 . . ?
O12 C88 C87 123.6(6) . . ?
O12 C88 C89 115.6(6) . . ?
C87 C88 C89 120.8(6) . . ?
C90 C89 C94 116.3(7) . . ?
C90 C89 C88 124.5(7) . . ?
C94 C89 C88 119.3(6) . . ?
C89 C90 C91 122.1(8) . . ?
C89 C90 H90 118.9 . . ?
C91 C90 H90 118.9 . . ?
C92 C91 C90 121.4(8) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C91 C92 C93 118.3(8) . . ?
C91 C92 H92 120.9 . . ?
C93 C92 H92 120.9 . . ?
C92 C93 C94 120.5(8) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C89 C94 C93 121.4(8) . . ?
C89 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Tb1 O1 C2 119.4(4) . . . . ?
O4 Tb1 O1 C2 -113.0(4) . . . . ?
O1 Tb1 O1 C2 -176.7(5) 2_755 . . . ?
O3 Tb1 O1 C2 -77.5(4) . . . . ?
O5 Tb1 O1 C2 75.0(4) . . . . ?
N1 Tb1 O1 C2 -1.2(4) . . . . ?
N2 Tb1 O1 C2 1.0(5) . . . . ?
Tb1 Tb1 O1 C2 -176.7(5) 2_755 . . . ?
O6 Tb1 O1 Tb1 -64.0(2) . . . 2_755 ?
O4 Tb1 O1 Tb1 63.7(2) . . . 2_755 ?
O1 Tb1 O1 Tb1 0.0 2_755 . . 2_755 ?
O3 Tb1 O1 Tb1 99.19(18) . . . 2_755 ?
O5 Tb1 O1 Tb1 -108.33(17) . . . 2_755 ?
N1 Tb1 O1 Tb1 175.5(2) . . . 2_755 ?
N2 Tb1 O1 Tb1 177.65(14) . . . 2_755 ?
O6 Tb1 O3 C24 9.0(7) . . . . ?
O4 Tb1 O3 C24 10.7(5) . . . . ?
O1 Tb1 O3 C24 -74.6(5) 2_755 . . . ?
O5 Tb1 O3 C24 174.4(5) . . . . ?
O1 Tb1 O3 C24 -144.7(5) . . . . ?
N1 Tb1 O3 C24 144.5(5) . . . . ?
N2 Tb1 O3 C24 83.8(5) . . . . ?
Tb1 Tb1 O3 C24 -109.4(5) 2_755 . . . ?
O6 Tb1 O4 C26 165.2(5) . . . . ?
O1 Tb1 O4 C26 80.6(5) 2_755 . . . ?
O3 Tb1 O4 C26 -14.0(5) . . . . ?
O5 Tb1 O4 C26 -172.8(4) . . . . ?
O1 Tb1 O4 C26 22.0(6) . . . . ?
N1 Tb1 O4 C26 -67.1(5) . . . . ?
N2 Tb1 O4 C26 -111.7(5) . . . . ?
Tb1 Tb1 O4 C26 57.0(5) 2_755 . . . ?
O6 Tb1 O5 C39 -4.6(5) . . . . ?
O4 Tb1 O5 C39 -27.5(7) . . . . ?
O1 Tb1 O5 C39 74.9(5) 2_755 . . . ?
O3 Tb1 O5 C39 -177.1(5) . . . . ?
O1 Tb1 O5 C39 142.1(6) . . . . ?
N1 Tb1 O5 C39 -147.2(6) . . . . ?
N2 Tb1 O5 C39 -85.2(5) . . . . ?
Tb1 Tb1 O5 C39 108.6(5) 2_755 . . . ?
O4 Tb1 O6 C41 160.2(6) . . . . ?
O1 Tb1 O6 C41 -112.2(6) 2_755 . . . ?
O3 Tb1 O6 C41 161.8(5) . . . . ?
O5 Tb1 O6 C41 -7.8(5) . . . . ?
O1 Tb1 O6 C41 -52.9(6) . . . . ?
N1 Tb1 O6 C41 38.7(6) . . . . ?
N2 Tb1 O6 C41 84.2(6) . . . . ?
Tb1 Tb1 O6 C41 -86.8(6) 2_755 . . . ?
O12 Tb2 O7 C50 116.7(4) . . . . ?
O10 Tb2 O7 C50 -116.6(4) . . . . ?
O11 Tb2 O7 C50 81.2(4) . . . . ?
O7 Tb2 O7 C50 178.2(5) 2_676 . . . ?
O9 Tb2 O7 C50 -70.2(4) . . . . ?
N3 Tb2 O7 C50 3.2(4) . . . . ?
N4 Tb2 O7 C50 1.6(5) . . . . ?
Tb2 Tb2 O7 C50 178.2(5) 2_676 . . . ?
O12 Tb2 O7 Tb2 -61.5(3) . . . 2_676 ?
O10 Tb2 O7 Tb2 65.3(2) . . . 2_676 ?
O11 Tb2 O7 Tb2 -97.01(19) . . . 2_676 ?
O7 Tb2 O7 Tb2 0.0 2_676 . . 2_676 ?
O9 Tb2 O7 Tb2 111.61(19) . . . 2_676 ?
N3 Tb2 O7 Tb2 -175.0(2) . . . 2_676 ?
N4 Tb2 O7 Tb2 -176.57(15) . . . 2_676 ?
O12 Tb2 O9 C71 11.0(7) . . . . ?
O10 Tb2 O9 C71 -16.6(5) . . . . ?
O11 Tb2 O9 C71 157.2(5) . . . . ?
O7 Tb2 O9 C71 -94.9(5) 2_676 . . . ?
O7 Tb2 O9 C71 -160.2(6) . . . . ?
N3 Tb2 O9 C71 128.0(6) . . . . ?
N4 Tb2 O9 C71 65.6(5) . . . . ?
Tb2 Tb2 O9 C71 -127.8(5) 2_676 . . . ?
O12 Tb2 O10 C73 -141.2(6) . . . . ?
O11 Tb2 O10 C73 -146.4(5) . . . . ?
O7 Tb2 O10 C73 131.9(6) 2_676 . . . ?
O9 Tb2 O10 C73 24.6(5) . . . . ?
O7 Tb2 O10 C73 72.1(6) . . . . ?
N3 Tb2 O10 C73 -17.8(6) . . . . ?
N4 Tb2 O10 C73 -65.7(5) . . . . ?
Tb2 Tb2 O10 C73 105.8(5) 2_676 . . . ?
O12 Tb2 O11 C86 -27.8(5) . . . . ?
O10 Tb2 O11 C86 -22.3(7) . . . . ?
O7 Tb2 O11 C86 57.6(6) 2_676 . . . ?
O9 Tb2 O11 C86 170.3(5) . . . . ?
O7 Tb2 O11 C86 127.7(6) . . . . ?
N3 Tb2 O11 C86 -161.3(6) . . . . ?
N4 Tb2 O11 C86 -100.2(6) . . . . ?
Tb2 Tb2 O11 C86 92.3(6) 2_676 . . . ?
O10 Tb2 O12 C88 -153.9(6) . . . . ?
O11 Tb2 O12 C88 23.5(6) . . . . ?
O7 Tb2 O12 C88 -69.3(6) 2_676 . . . ?
O9 Tb2 O12 C88 179.9(5) . . . . ?
O7 Tb2 O12 C88 -12.7(7) . . . . ?
N3 Tb2 O12 C88 78.3(6) . . . . ?
N4 Tb2 O12 C88 122.2(6) . . . . ?
Tb2 Tb2 O12 C88 -46.5(6) 2_676 . . . ?
O6 Tb1 N1 C9 55.1(5) . . . . ?
O4 Tb1 N1 C9 -46.2(5) . . . . ?
O1 Tb1 N1 C9 -172.2(4) 2_755 . . . ?
O3 Tb1 N1 C9 -99.4(4) . . . . ?
O5 Tb1 N1 C9 101.6(4) . . . . ?
O1 Tb1 N1 C9 -178.7(5) . . . . ?
N2 Tb1 N1 C9 3.1(4) . . . . ?
Tb1 Tb1 N1 C9 -176.1(4) 2_755 . . . ?
O6 Tb1 N1 C1 -125.1(4) . . . . ?
O4 Tb1 N1 C1 133.6(4) . . . . ?
O1 Tb1 N1 C1 7.6(5) 2_755 . . . ?
O3 Tb1 N1 C1 80.5(4) . . . . ?
O5 Tb1 N1 C1 -78.5(4) . . . . ?
O1 Tb1 N1 C1 1.1(4) . . . . ?
N2 Tb1 N1 C1 -177.0(4) . . . . ?
Tb1 Tb1 N1 C1 3.8(4) 2_755 . . . ?
O6 Tb1 N2 C10 -148.3(4) . . . . ?
O4 Tb1 N2 C10 130.2(4) . . . . ?
O1 Tb1 N2 C10 164.3(4) 2_755 . . . ?
O3 Tb1 N2 C10 60.2(4) . . . . ?
O5 Tb1 N2 C10 -77.1(4) . . . . ?
O1 Tb1 N2 C10 -9.8(5) . . . . ?
N1 Tb1 N2 C10 -7.6(4) . . . . ?
Tb1 Tb1 N2 C10 -4.3(7) 2_755 . . . ?
O6 Tb1 N2 C11 46.3(4) . . . . ?
O4 Tb1 N2 C11 -35.2(4) . . . . ?
O1 Tb1 N2 C11 -1.1(6) 2_755 . . . ?
O3 Tb1 N2 C11 -105.3(4) . . . . ?
O5 Tb1 N2 C11 117.5(4) . . . . ?
O1 Tb1 N2 C11 -175.2(4) . . . . ?
N1 Tb1 N2 C11 -173.0(5) . . . . ?
Tb1 Tb1 N2 C11 -169.8(3) 2_755 . . . ?
O12 Tb2 N3 C57 51.4(5) . . . . ?
O10 Tb2 N3 C57 -52.2(5) . . . . ?
O11 Tb2 N3 C57 105.2(5) . . . . ?
O7 Tb2 N3 C57 177.2(4) 2_676 . . . ?
O9 Tb2 N3 C57 -95.0(5) . . . . ?
O7 Tb2 N3 C57 -175.6(5) . . . . ?
N4 Tb2 N3 C57 3.1(4) . . . . ?
Tb2 Tb2 N3 C57 -178.5(4) 2_676 . . . ?
O12 Tb2 N3 C49 -137.4(4) . . . . ?
O10 Tb2 N3 C49 119.0(4) . . . . ?
O11 Tb2 N3 C49 -83.6(4) . . . . ?
O7 Tb2 N3 C49 -11.6(5) 2_676 . . . ?
O9 Tb2 N3 C49 76.1(4) . . . . ?
O7 Tb2 N3 C49 -4.4(4) . . . . ?
N4 Tb2 N3 C49 174.2(5) . . . . ?
Tb2 Tb2 N3 C49 -7.4(4) 2_676 . . . ?
O12 Tb2 N4 C58 -139.4(5) . . . . ?
O10 Tb2 N4 C58 137.6(5) . . . . ?
O11 Tb2 N4 C58 -70.1(5) . . . . ?
O7 Tb2 N4 C58 -170.5(4) 2_676 . . . ?
O9 Tb2 N4 C58 67.0(4) . . . . ?
O7 Tb2 N4 C58 1.0(5) . . . . ?
N3 Tb2 N4 C58 -0.6(4) . . . . ?
Tb2 Tb2 N4 C58 -7.2(8) 2_676 . . . ?
O12 Tb2 N4 C59 40.7(5) . . . . ?
O10 Tb2 N4 C59 -42.2(5) . . . . ?
O11 Tb2 N4 C59 110.1(5) . . . . ?
O7 Tb2 N4 C59 9.7(8) 2_676 . . . ?
O9 Tb2 N4 C59 -112.8(5) . . . . ?
O7 Tb2 N4 C59 -178.8(5) . . . . ?
N3 Tb2 N4 C59 179.6(6) . . . . ?
Tb2 Tb2 N4 C59 173.0(4) 2_676 . . . ?
C9 N1 C1 C6 -1.2(8) . . . . ?
Tb1 N1 C1 C6 179.0(4) . . . . ?
C9 N1 C1 C2 178.9(5) . . . . ?
Tb1 N1 C1 C2 -1.0(6) . . . . ?
Tb1 O1 C2 C3 5.1(9) 2_755 . . . ?
Tb1 O1 C2 C3 -179.2(5) . . . . ?
Tb1 O1 C2 C1 -174.6(4) 2_755 . . . ?
Tb1 O1 C2 C1 1.2(7) . . . . ?
N1 C1 C2 O1 -0.1(8) . . . . ?
C6 C1 C2 O1 180.0(5) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
O1 C2 C3 C4 -178.5(6) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C4 C5 C6 C7 179.7(6) . . . . ?
C4 C5 C6 C1 1.8(9) . . . . ?
N1 C1 C6 C7 0.2(8) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
N1 C1 C6 C5 178.2(5) . . . . ?
C2 C1 C6 C5 -1.8(9) . . . . ?
C5 C6 C7 C8 -177.2(6) . . . . ?
C1 C6 C7 C8 0.7(9) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C1 N1 C9 C8 1.3(8) . . . . ?
Tb1 N1 C9 C8 -178.8(4) . . . . ?
C1 N1 C9 C10 -178.9(5) . . . . ?
Tb1 N1 C9 C10 1.0(7) . . . . ?
C7 C8 C9 N1 -0.4(9) . . . . ?
C7 C8 C9 C10 179.8(5) . . . . ?
C11 N2 C10 C9 177.9(5) . . . . ?
Tb1 N2 C10 C9 11.4(7) . . . . ?
N1 C9 C10 N2 -8.7(8) . . . . ?
C8 C9 C10 N2 171.1(6) . . . . ?
C10 N2 C11 C12 -58.7(8) . . . . ?
Tb1 N2 C11 C12 106.7(6) . . . . ?
C10 N2 C11 C16 124.4(6) . . . . ?
Tb1 N2 C11 C16 -70.2(7) . . . . ?
C16 C11 C12 C13 0.1(9) . . . . ?
N2 C11 C12 C13 -176.7(5) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C13 C14 O2 177.9(6) . . . . ?
C12 C13 C14 C15 -2.8(9) . . . . ?
C17 O2 C14 C13 -6.1(9) . . . . ?
C17 O2 C14 C15 174.5(6) . . . . ?
C13 C14 C15 C16 2.4(10) . . . . ?
O2 C14 C15 C16 -178.3(6) . . . . ?
C14 C15 C16 C11 -0.6(11) . . . . ?
C12 C11 C16 C15 -0.6(10) . . . . ?
N2 C11 C16 C15 176.4(6) . . . . ?
C23 C18 C19 C20 -2.2(10) . . . . ?
C18 C19 C20 C21 2.4(11) . . . . ?
C19 C20 C21 C22 -2.4(11) . . . . ?
C20 C21 C22 C23 2.0(10) . . . . ?
C19 C18 C23 C22 1.8(9) . . . . ?
C19 C18 C23 C24 -179.9(5) . . . . ?
C21 C22 C23 C18 -1.8(9) . . . . ?
C21 C22 C23 C24 -180.0(5) . . . . ?
Tb1 O3 C24 C25 -6.6(9) . . . . ?
Tb1 O3 C24 C23 173.2(3) . . . . ?
C18 C23 C24 O3 -19.2(7) . . . . ?
C22 C23 C24 O3 159.0(5) . . . . ?
C18 C23 C24 C25 160.6(5) . . . . ?
C22 C23 C24 C25 -21.2(8) . . . . ?
O3 C24 C25 C26 -1.9(9) . . . . ?
C23 C24 C25 C26 178.3(5) . . . . ?
Tb1 O4 C26 C25 13.1(8) . . . . ?
Tb1 O4 C26 C27 -168.8(3) . . . . ?
C24 C25 C26 O4 -1.1(8) . . . . ?
C24 C25 C26 C27 -179.0(5) . . . . ?
O4 C26 C27 C28 161.1(5) . . . . ?
C25 C26 C27 C28 -20.8(8) . . . . ?
O4 C26 C27 C32 -20.3(7) . . . . ?
C25 C26 C27 C32 157.8(5) . . . . ?
C32 C27 C28 C29 -1.6(9) . . . . ?
C26 C27 C28 C29 177.0(5) . . . . ?
C27 C28 C29 C30 0.4(10) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C30 C31 C32 C27 0.1(9) . . . . ?
C28 C27 C32 C31 1.3(8) . . . . ?
C26 C27 C32 C31 -177.3(5) . . . . ?
C38 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C34 C35 C36 C37 0.9(11) . . . . ?
C35 C36 C37 C38 0.3(10) . . . . ?
C34 C33 C38 C37 1.1(9) . . . . ?
C34 C33 C38 C39 175.6(6) . . . . ?
C36 C37 C38 C33 -1.3(9) . . . . ?
C36 C37 C38 C39 -175.6(6) . . . . ?
Tb1 O5 C39 C40 14.4(9) . . . . ?
Tb1 O5 C39 C38 -165.5(4) . . . . ?
C33 C38 C39 O5 -16.7(8) . . . . ?
C37 C38 C39 O5 157.6(6) . . . . ?
C33 C38 C39 C40 163.4(6) . . . . ?
C37 C38 C39 C40 -22.3(9) . . . . ?
O5 C39 C40 C41 -13.6(9) . . . . ?
C38 C39 C40 C41 166.2(6) . . . . ?
Tb1 O6 C41 C40 9.3(9) . . . . ?
Tb1 O6 C41 C42 -173.6(8) . . . . ?
Tb1 O6 C41 C42' -168.7(6) . . . . ?
C39 C40 C41 O6 2.7(9) . . . . ?
C39 C40 C41 C42 -174.2(9) . . . . ?
C39 C40 C41 C42' -179.4(7) . . . . ?
O6 C41 C42 C43 -159.6(12) . . . . ?
C40 C41 C42 C43 17.6(18) . . . . ?
C42' C41 C42 C43 134(11) . . . . ?
O6 C41 C42 C47 15.6(17) . . . . ?
C40 C41 C42 C47 -167.2(11) . . . . ?
C42' C41 C42 C47 -51(10) . . . . ?
C47 C42 C43 C44 4(2) . . . . ?
C41 C42 C43 C44 178.7(12) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C43 C42 C47 C46 -7(2) . . . . ?
C41 C42 C47 C46 177.9(11) . . . . ?
C45 C46 C47 C42 6(2) . . . . ?
O6 C41 C42' C43' 141.1(6) . . . . ?
C40 C41 C42' C43' -36.9(10) . . . . ?
C42 C41 C42' C43' -103(10) . . . . ?
O6 C41 C42' C47' -34.4(9) . . . . ?
C40 C41 C42' C47' 147.6(6) . . . . ?
C42 C41 C42' C47' 81(10) . . . . ?
C47' C42' C43' C44' 0.0 . . . . ?
C41 C42' C43' C44' -175.5(11) . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C43' C44' C45' C46' 0.0 . . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C46' C47' C42' 0.0 . . . . ?
C43' C42' C47' C46' 0.0 . . . . ?
C41 C42' C47' C46' 175.4(11) . . . . ?
C57 N3 C49 C54 -3.5(9) . . . . ?
Tb2 N3 C49 C54 -175.1(5) . . . . ?
C57 N3 C49 C50 176.9(6) . . . . ?
Tb2 N3 C49 C50 5.4(7) . . . . ?
Tb2 O7 C50 C51 -4.8(10) 2_676 . . . ?
Tb2 O7 C50 C51 177.5(5) . . . . ?
Tb2 O7 C50 C49 175.9(4) 2_676 . . . ?
Tb2 O7 C50 C49 -1.8(7) . . . . ?
N3 C49 C50 O7 -2.6(9) . . . . ?
C54 C49 C50 O7 177.9(6) . . . . ?
N3 C49 C50 C51 178.1(6) . . . . ?
C54 C49 C50 C51 -1.4(9) . . . . ?
O7 C50 C51 C52 -176.8(7) . . . . ?
C49 C50 C51 C52 2.5(11) . . . . ?
C50 C51 C52 C53 -2.5(13) . . . . ?
C51 C52 C53 C54 1.2(13) . . . . ?
C52 C53 C54 C55 178.5(8) . . . . ?
C52 C53 C54 C49 -0.2(12) . . . . ?
N3 C49 C54 C53 -179.2(7) . . . . ?
C50 C49 C54 C53 0.3(10) . . . . ?
N3 C49 C54 C55 2.0(9) . . . . ?
C50 C49 C54 C55 -178.5(6) . . . . ?
C53 C54 C55 C56 -178.7(7) . . . . ?
C49 C54 C55 C56 0.0(10) . . . . ?
C54 C55 C56 C57 -0.4(10) . . . . ?
C49 N3 C57 C56 3.1(9) . . . . ?
Tb2 N3 C57 C56 173.9(4) . . . . ?
C49 N3 C57 C58 -176.0(6) . . . . ?
Tb2 N3 C57 C58 -5.2(8) . . . . ?
C55 C56 C57 N3 -1.1(10) . . . . ?
C55 C56 C57 C58 178.0(6) . . . . ?
C59 N4 C58 C57 178.2(6) . . . . ?
Tb2 N4 C58 C57 -1.7(8) . . . . ?
N3 C57 C58 N4 4.4(10) . . . . ?
C56 C57 C58 N4 -174.7(6) . . . . ?
C58 N4 C59 C64 -165.5(6) . . . . ?
Tb2 N4 C59 C64 14.4(9) . . . . ?
C58 N4 C59 C60 15.5(10) . . . . ?
Tb2 N4 C59 C60 -164.7(5) . . . . ?
C64 C59 C60 C61 3.5(11) . . . . ?
N4 C59 C60 C61 -177.4(7) . . . . ?
C59 C60 C61 C62 -1.4(12) . . . . ?
C60 C61 C62 O8 179.3(7) . . . . ?
C60 C61 C62 C63 -0.6(12) . . . . ?
C48' O8 C62 C61 -163.8(11) . . . . ?
C48 O8 C62 C61 158.5(9) . . . . ?
C48' O8 C62 C63 16.1(16) . . . . ?
C48 O8 C62 C63 -21.6(12) . . . . ?
C61 C62 C63 C64 0.3(12) . . . . ?
O8 C62 C63 C64 -179.5(8) . . . . ?
C62 C63 C64 C59 2.0(12) . . . . ?
C60 C59 C64 C63 -3.8(11) . . . . ?
N4 C59 C64 C63 177.0(7) . . . . ?
C70 C65 C66 C67 -1.5(10) . . . . ?
C65 C66 C67 C68 -0.6(11) . . . . ?
C66 C67 C68 C69 2.4(12) . . . . ?
C67 C68 C69 C70 -2.2(11) . . . . ?
C68 C69 C70 C65 0.2(9) . . . . ?
C68 C69 C70 C71 179.2(6) . . . . ?
C66 C65 C70 C69 1.6(9) . . . . ?
C66 C65 C70 C71 -177.5(6) . . . . ?
Tb2 O9 C71 C72 7.1(9) . . . . ?
Tb2 O9 C71 C70 -173.2(4) . . . . ?
C69 C70 C71 O9 158.8(6) . . . . ?
C65 C70 C71 O9 -22.2(7) . . . . ?
C69 C70 C71 C72 -21.6(8) . . . . ?
C65 C70 C71 C72 157.5(5) . . . . ?
O9 C71 C72 C73 7.0(8) . . . . ?
C70 C71 C72 C73 -172.6(5) . . . . ?
Tb2 O10 C73 C72 -23.1(9) . . . . ?
Tb2 O10 C73 C74 155.0(4) . . . . ?
C71 C72 C73 O10 0.3(8) . . . . ?
C71 C72 C73 C74 -177.7(5) . . . . ?
O10 C73 C74 C79 22.9(8) . . . . ?
C72 C73 C74 C79 -158.9(6) . . . . ?
O10 C73 C74 C75 -151.8(6) . . . . ?
C72 C73 C74 C75 26.4(8) . . . . ?
C79 C74 C75 C76 -1.6(9) . . . . ?
C73 C74 C75 C76 173.1(6) . . . . ?
C74 C75 C76 C77 0.0(11) . . . . ?
C75 C76 C77 C78 2.1(12) . . . . ?
C76 C77 C78 C79 -2.6(11) . . . . ?
C75 C74 C79 C78 1.1(10) . . . . ?
C73 C74 C79 C78 -173.8(6) . . . . ?
C77 C78 C79 C74 1.0(11) . . . . ?
C85 C80 C81 C82 -1.0(10) . . . . ?
C80 C81 C82 C83 1.8(10) . . . . ?
C81 C82 C83 C84 -1.5(10) . . . . ?
C82 C83 C84 C85 0.4(10) . . . . ?
C81 C80 C85 C84 0.0(9) . . . . ?
C81 C80 C85 C86 174.5(6) . . . . ?
C83 C84 C85 C80 0.3(9) . . . . ?
C83 C84 C85 C86 -173.9(6) . . . . ?
Tb2 O11 C86 C87 26.4(9) . . . . ?
Tb2 O11 C86 C85 -152.3(4) . . . . ?
C80 C85 C86 O11 -2.1(8) . . . . ?
C84 C85 C86 O11 172.2(5) . . . . ?
C80 C85 C86 C87 179.0(6) . . . . ?
C84 C85 C86 C87 -6.7(9) . . . . ?
O11 C86 C87 C88 -5.0(10) . . . . ?
C85 C86 C87 C88 173.8(6) . . . . ?
Tb2 O12 C88 C87 -17.6(10) . . . . ?
Tb2 O12 C88 C89 162.4(4) . . . . ?
C86 C87 C88 O12 0.5(10) . . . . ?
C86 C87 C88 C89 -179.5(6) . . . . ?
O12 C88 C89 C90 -177.0(7) . . . . ?
C87 C88 C89 C90 3.0(11) . . . . ?
O12 C88 C89 C94 3.7(10) . . . . ?
C87 C88 C89 C94 -176.3(8) . . . . ?
C94 C89 C90 C91 -1.5(14) . . . . ?
C88 C89 C90 C91 179.2(8) . . . . ?
C89 C90 C91 C92 0.0(17) . . . . ?
C90 C91 C92 C93 2.2(16) . . . . ?
C91 C92 C93 C94 -3.0(16) . . . . ?
C90 C89 C94 C93 0.7(15) . . . . ?
C88 C89 C94 C93 -180.0(9) . . . . ?
C92 C93 C94 C89 1.5(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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 1422679'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H70 Dy2 N4 O12'
_chemical_formula_weight         1772.54

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.776(6)
_cell_length_b                   12.212(2)
_cell_length_c                   23.094(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.21(3)
_cell_angle_gamma                90.00
_cell_volume                     7582(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10149
_cell_measurement_theta_min      1.8316
_cell_measurement_theta_max      25.9955

_exptl_crystal_description       block
_exptl_crystal_colour            red
_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    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_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  ccd
_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            27182
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6680
_reflns_number_gt                5507
_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)+(0.0915P)²+6.8607P] 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       0.00028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6680
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.229166(8) 0.89280(2) 0.009682(13) 0.02812(15) Uani 1 1 d . . .
O1 O 0.29632(12) 0.7647(3) 0.05861(19) 0.0327(9) Uani 1 1 d . . .
O2 O 0.04727(15) 1.3369(4) -0.1041(3) 0.0574(13) Uani 1 1 d . . .
O3 O 0.28325(13) 0.9522(3) -0.0247(2) 0.0333(9) Uani 1 1 d . . .
O4 O 0.18486(13) 0.9953(3) -0.0874(2) 0.0344(9) Uani 1 1 d . . .
O5 O 0.15020(14) 0.8770(3) -0.0095(2) 0.0347(10) Uani 1 1 d . . .
O6 O 0.23550(14) 0.8289(3) 0.1087(2) 0.0359(9) Uani 1 1 d . . .
N1 N 0.30474(16) 0.9674(4) 0.1111(2) 0.0347(11) Uani 1 1 d . . .
N2 N 0.22154(18) 1.0922(4) 0.0495(3) 0.0330(11) Uani 1 1 d . . .
C1 C 0.3432(2) 0.8985(4) 0.1455(3) 0.0345(14) Uani 1 1 d . . .
C2 C 0.3384(2) 0.7914(5) 0.1167(3) 0.0363(14) Uani 1 1 d . . .
C3 C 0.3780(2) 0.7205(5) 0.1516(3) 0.0475(17) Uani 1 1 d . . .
H3 H 0.3763 0.6500 0.1330 0.057 Uiso 1 1 calc R . .
C4 C 0.4211(2) 0.7506(6) 0.2144(4) 0.067(2) Uani 1 1 d . . .
H4 H 0.4474 0.6994 0.2379 0.081 Uiso 1 1 calc R . .
C5 C 0.4256(2) 0.8530(6) 0.2422(4) 0.062(2) Uani 1 1 d . . .
H5 H 0.4551 0.8722 0.2841 0.074 Uiso 1 1 calc R . .
C6 C 0.3873(2) 0.9278(6) 0.2092(4) 0.0492(17) Uani 1 1 d . . .
C7 C 0.3881(2) 1.0344(5) 0.2340(4) 0.0541(19) Uani 1 1 d . . .
H7 H 0.4162 1.0572 0.2765 0.065 Uiso 1 1 calc R . .
C8 C 0.3488(2) 1.1057(5) 0.1977(4) 0.0417(17) Uani 1 1 d . . .
H8 H 0.3500 1.1780 0.2137 0.050 Uiso 1 1 calc R . .
C9 C 0.3064(2) 1.0677(5) 0.1355(3) 0.0409(15) Uani 1 1 d . . .
C10 C 0.2615(2) 1.1342(5) 0.0973(3) 0.0399(15) Uani 1 1 d . . .
H10 H 0.2623 1.2093 0.1085 0.048 Uiso 1 1 calc R . .
C11 C 0.1775(2) 1.1608(5) 0.0108(3) 0.0354(14) Uani 1 1 d . . .
C12 C 0.1797(2) 1.2593(5) -0.0163(3) 0.0399(14) Uani 1 1 d . . .
H12 H 0.2105 1.2858 -0.0080 0.048 Uiso 1 1 calc R . .
C13 C 0.1365(2) 1.3198(5) -0.0558(3) 0.0379(14) Uani 1 1 d . . .
H13 H 0.1373 1.3860 -0.0769 0.045 Uiso 1 1 calc R . .
C14 C 0.0923(2) 1.2830(5) -0.0645(3) 0.0417(15) Uani 1 1 d . . .
C15 C 0.0913(2) 1.1860(5) -0.0341(3) 0.0415(15) Uani 1 1 d . . .
H15 H 0.0609 1.1617 -0.0399 0.050 Uiso 1 1 calc R . .
C16 C 0.1338(2) 1.1242(5) 0.0044(3) 0.0388(15) Uani 1 1 d . . .
H16 H 0.1332 1.0584 0.0258 0.047 Uiso 1 1 calc R . .
C17 C 0.0460(3) 1.4255(7) -0.1456(5) 0.072(3) Uani 1 1 d . . .
H17A H 0.0659 1.4866 -0.1162 0.109 Uiso 1 1 calc R . .
H17B H 0.0116 1.4496 -0.1764 0.109 Uiso 1 1 calc R . .
H17C H 0.0597 1.4010 -0.1727 0.109 Uiso 1 1 calc R . .
C18 C 0.3689(2) 0.9589(6) -0.0260(4) 0.0449(16) Uani 1 1 d . . .
H18 H 0.3663 0.9081 0.0031 0.054 Uiso 1 1 calc R . .
C19 C 0.4142(3) 0.9716(7) -0.0214(4) 0.065(2) Uani 1 1 d . . .
H19 H 0.4424 0.9311 0.0119 0.077 Uiso 1 1 calc R . .
C20 C 0.4185(3) 1.0409(7) -0.0638(5) 0.066(2) Uani 1 1 d . . .
H20 H 0.4492 1.0470 -0.0613 0.080 Uiso 1 1 calc R . .
C21 C 0.3782(3) 1.1024(6) -0.1104(4) 0.056(2) Uani 1 1 d . . .
H21 H 0.3811 1.1518 -0.1398 0.067 Uiso 1 1 calc R . .
C22 C 0.3330(2) 1.0923(5) -0.1145(4) 0.0420(16) Uani 1 1 d . . .
H22 H 0.3054 1.1357 -0.1463 0.050 Uiso 1 1 calc R . .
C23 C 0.3280(2) 1.0188(5) -0.0722(3) 0.0375(14) Uani 1 1 d . . .
C24 C 0.2796(2) 1.0032(5) -0.0747(3) 0.0328(13) Uani 1 1 d . . .
C25 C 0.23507(19) 1.0452(5) -0.1304(3) 0.0315(13) Uani 1 1 d . . .
H25 H 0.2356 1.0788 -0.1671 0.038 Uiso 1 1 calc R . .
C26 C 0.19050(19) 1.0391(4) -0.1331(3) 0.0300(12) Uani 1 1 d . . .
C27 C 0.1442(2) 1.0866(4) -0.1930(3) 0.0336(13) Uani 1 1 d . . .
C28 C 0.1376(3) 1.1012(5) -0.2569(3) 0.0467(18) Uani 1 1 d . . .
H28 H 0.1630 1.0802 -0.2646 0.056 Uiso 1 1 calc R . .
C29 C 0.0938(3) 1.1465(7) -0.3094(4) 0.063(2) Uani 1 1 d . . .
H29 H 0.0889 1.1529 -0.3537 0.075 Uiso 1 1 calc R . .
C30 C 0.0577(3) 1.1821(6) -0.2991(4) 0.065(2) Uani 1 1 d . . .
H30 H 0.0286 1.2165 -0.3350 0.077 Uiso 1 1 calc R . .
C31 C 0.0640(3) 1.1673(7) -0.2360(4) 0.062(2) Uani 1 1 d . . .
H31 H 0.0388 1.1912 -0.2286 0.075 Uiso 1 1 calc R . .
C32 C 0.1070(3) 1.1176(5) -0.1823(4) 0.0428(17) Uani 1 1 d . . .
H32 H 0.1105 1.1055 -0.1393 0.051 Uiso 1 1 calc R . .
C33 C 0.0508(3) 0.9000(6) -0.0788(5) 0.068(2) Uani 1 1 d . . .
H33 H 0.0700 0.9320 -0.0948 0.081 Uiso 1 1 calc R . .
C34 C -0.0012(3) 0.9098(8) -0.1187(6) 0.085(3) Uani 1 1 d . . .
H34 H -0.0167 0.9453 -0.1619 0.102 Uiso 1 1 calc R . .
C35 C -0.0290(3) 0.8689(9) -0.0959(7) 0.105(4) Uani 1 1 d . . .
H35 H -0.0633 0.8867 -0.1182 0.126 Uiso 1 1 calc R . .
C36 C -0.0082(3) 0.8040(9) -0.0422(7) 0.100(4) Uani 1 1 d . . .
H36 H -0.0287 0.7633 -0.0316 0.119 Uiso 1 1 calc R . .
C37 C 0.0446(3) 0.7932(7) 0.0006(5) 0.073(3) Uani 1 1 d . . .
H37 H 0.0593 0.7505 0.0412 0.087 Uiso 1 1 calc R . .
C38 C 0.0741(2) 0.8467(6) -0.0186(4) 0.0476(17) Uani 1 1 d . . .
C39 C 0.1301(2) 0.8397(5) 0.0220(3) 0.0348(14) Uani 1 1 d . . .
C40 C 0.1562(2) 0.7945(5) 0.0875(3) 0.0434(15) Uani 1 1 d . . .
H40 H 0.1380 0.7698 0.1070 0.052 Uiso 1 1 calc R . .
C41 C 0.2078(2) 0.7838(5) 0.1258(3) 0.0346(13) Uani 1 1 d . . .
C42 C 0.2336(2) 0.7155(5) 0.1897(3) 0.0411(15) Uani 1 1 d . . .
C43 C 0.2093(3) 0.6384(6) 0.2057(3) 0.0497(17) Uani 1 1 d . . .
H43 H 0.1740 0.6337 0.1788 0.060 Uiso 1 1 calc R . .
C44 C 0.2359(3) 0.5683(6) 0.2603(4) 0.062(2) Uani 1 1 d . . .
H44 H 0.2187 0.5137 0.2690 0.074 Uiso 1 1 calc R . .
C45 C 0.2868(3) 0.5756(6) 0.3025(4) 0.058(2) Uani 1 1 d . . .
H45 H 0.3047 0.5285 0.3408 0.070 Uiso 1 1 calc R . .
C46 C 0.3108(3) 0.6534(6) 0.2874(4) 0.060(2) Uani 1 1 d . . .
H46 H 0.3459 0.6604 0.3162 0.073 Uiso 1 1 calc R . .
C47 C 0.2852(2) 0.7216(5) 0.2313(3) 0.0473(16) Uani 1 1 d . . .
H47 H 0.3029 0.7728 0.2211 0.057 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 O4 2.282(4) . ?
Dy1 O5 2.312(4) . ?
Dy1 O6 2.321(4) . ?
Dy1 O1 2.341(4) 7_565 ?
Dy1 O3 2.359(4) . ?
Dy1 O1 2.389(4) . ?
Dy1 N1 2.466(5) . ?
Dy1 N2 2.659(5) . ?
Dy1 Dy1 3.8404(8) 7_565 ?
O1 C2 1.334(7) . ?
O1 Dy1 2.341(4) 7_565 ?
O2 C14 1.386(7) . ?
O2 C17 1.433(10) . ?
O3 C24 1.262(7) . ?
O4 C26 1.280(7) . ?
O5 C39 1.281(7) . ?
O6 C41 1.266(7) . ?
N1 C9 1.338(8) . ?
N1 C1 1.341(7) . ?
N2 C10 1.265(8) . ?
N2 C11 1.457(7) . ?
C1 C6 1.435(8) . ?
C1 C2 1.438(8) . ?
C2 C3 1.379(8) . ?
C3 C4 1.414(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(9) . ?
C7 C8 1.380(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.461(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(8) . ?
C11 C16 1.388(8) . ?
C12 C13 1.387(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(9) . ?
C15 C16 1.381(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.372(9) . ?
C18 C19 1.395(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.355(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.519(8) . ?
C24 C25 1.407(8) . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.498(8) . ?
C27 C32 1.382(10) . ?
C27 C28 1.389(9) . ?
C28 C29 1.382(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.344(11) . ?
C33 C34 1.404(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.343(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.315(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.428(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.506(8) . ?
C39 C40 1.394(9) . ?
C40 C41 1.394(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.503(9) . ?
C42 C43 1.386(9) . ?
C42 C47 1.393(9) . ?
C43 C44 1.379(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O5 79.61(14) . . ?
O4 Dy1 O6 146.73(14) . . ?
O5 Dy1 O6 71.07(14) . . ?
O4 Dy1 O1 88.74(13) . 7_565 ?
O5 Dy1 O1 81.49(14) . 7_565 ?
O6 Dy1 O1 101.81(14) . 7_565 ?
O4 Dy1 O3 71.30(13) . . ?
O5 Dy1 O3 150.74(14) . . ?
O6 Dy1 O3 137.63(13) . . ?
O1 Dy1 O3 94.51(14) 7_565 . ?
O4 Dy1 O1 138.72(14) . . ?
O5 Dy1 O1 129.82(13) . . ?
O6 Dy1 O1 74.18(14) . . ?
O1 Dy1 O1 71.44(14) 7_565 . ?
O3 Dy1 O1 74.53(13) . . ?
O4 Dy1 N1 120.58(15) . . ?
O5 Dy1 N1 128.37(16) . . ?
O6 Dy1 N1 70.10(15) . . ?
O1 Dy1 N1 139.01(14) 7_565 . ?
O3 Dy1 N1 71.97(15) . . ?
O1 Dy1 N1 67.69(14) . . ?
O4 Dy1 N2 73.45(14) . . ?
O5 Dy1 N2 81.56(14) . . ?
O6 Dy1 N2 86.75(14) . . ?
O1 Dy1 N2 157.32(13) 7_565 . ?
O3 Dy1 N2 92.95(14) . . ?
O1 Dy1 N2 131.24(14) . . ?
N1 Dy1 N2 63.64(15) . . ?
O4 Dy1 Dy1 117.01(10) . 7_565 ?
O5 Dy1 Dy1 107.95(10) . 7_565 ?
O6 Dy1 Dy1 87.44(10) . 7_565 ?
O1 Dy1 Dy1 36.13(9) 7_565 7_565 ?
O3 Dy1 Dy1 83.22(10) . 7_565 ?
O1 Dy1 Dy1 35.31(9) . 7_565 ?
N1 Dy1 Dy1 102.95(11) . 7_565 ?
N2 Dy1 Dy1 166.54(11) . 7_565 ?
C2 O1 Dy1 132.8(3) . 7_565 ?
C2 O1 Dy1 118.7(3) . . ?
Dy1 O1 Dy1 108.56(14) 7_565 . ?
C14 O2 C17 116.8(5) . . ?
C24 O3 Dy1 137.1(3) . . ?
C26 O4 Dy1 139.1(3) . . ?
C39 O5 Dy1 137.8(4) . . ?
C41 O6 Dy1 138.0(4) . . ?
C9 N1 C1 120.3(5) . . ?
C9 N1 Dy1 122.6(4) . . ?
C1 N1 Dy1 116.8(4) . . ?
C10 N2 C11 119.5(5) . . ?
C10 N2 Dy1 116.0(4) . . ?
C11 N2 Dy1 123.3(3) . . ?
N1 C1 C6 122.3(5) . . ?
N1 C1 C2 117.2(5) . . ?
C6 C1 C2 120.5(5) . . ?
O1 C2 C3 123.2(6) . . ?
O1 C2 C1 119.3(5) . . ?
C3 C2 C1 117.5(5) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 124.4(6) . . ?
C5 C6 C1 119.4(6) . . ?
C7 C6 C1 116.2(6) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 118.0(6) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
N1 C9 C8 121.9(6) . . ?
N1 C9 C10 116.6(5) . . ?
C8 C9 C10 121.4(6) . . ?
N2 C10 C9 120.4(6) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C16 121.5(6) . . ?
C12 C11 N2 121.1(5) . . ?
C16 C11 N2 117.4(5) . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 O2 123.6(6) . . ?
C15 C14 O2 116.4(5) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 118.2(6) . . ?
C15 C16 H16 120.9 . . ?
C11 C16 H16 120.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.7(7) . . ?
C23 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 118.2(6) . . ?
C18 C23 C24 118.9(5) . . ?
C22 C23 C24 123.0(6) . . ?
O3 C24 C25 125.0(5) . . ?
O3 C24 C23 115.4(5) . . ?
C25 C24 C23 119.6(5) . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
O4 C26 C25 125.1(5) . . ?
O4 C26 C27 115.0(5) . . ?
C25 C26 C27 120.0(5) . . ?
C32 C27 C28 119.7(6) . . ?
C32 C27 C26 117.1(6) . . ?
C28 C27 C26 123.2(6) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 121.4(8) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 118.9(7) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 121.3(8) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 118.9(7) . . ?
C27 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C38 C33 C34 121.8(9) . . ?
C38 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 120.1(11) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.2(9) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.5(9) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 118.5(9) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C33 C38 C37 117.5(7) . . ?
C33 C38 C39 119.3(6) . . ?
C37 C38 C39 123.0(7) . . ?
O5 C39 C40 124.6(5) . . ?
O5 C39 C38 114.0(6) . . ?
C40 C39 C38 121.4(6) . . ?
C39 C40 C41 122.9(6) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
O6 C41 C40 122.7(6) . . ?
O6 C41 C42 116.3(5) . . ?
C40 C41 C42 121.0(6) . . ?
C43 C42 C47 118.1(6) . . ?
C43 C42 C41 123.4(6) . . ?
C47 C42 C41 118.2(6) . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 121.6(7) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 117.8(7) . . ?
C46 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
C45 C46 C47 121.7(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C42 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Dy1 O1 C2 116.2(4) . . . . ?
O5 Dy1 O1 C2 -117.3(4) . . . . ?
O6 Dy1 O1 C2 -69.8(4) . . . . ?
O1 Dy1 O1 C2 -178.4(5) 7_565 . . . ?
O3 Dy1 O1 C2 81.3(4) . . . . ?
N1 Dy1 O1 C2 4.8(4) . . . . ?
N2 Dy1 O1 C2 1.1(5) . . . . ?
Dy1 Dy1 O1 C2 -178.4(5) 7_565 . . . ?
O4 Dy1 O1 Dy1 -65.3(2) . . . 7_565 ?
O5 Dy1 O1 Dy1 61.1(2) . . . 7_565 ?
O6 Dy1 O1 Dy1 108.64(17) . . . 7_565 ?
O1 Dy1 O1 Dy1 0.0 7_565 . . 7_565 ?
O3 Dy1 O1 Dy1 -100.30(18) . . . 7_565 ?
N1 Dy1 O1 Dy1 -176.8(2) . . . 7_565 ?
N2 Dy1 O1 Dy1 179.57(15) . . . 7_565 ?
O4 Dy1 O3 C24 -5.5(5) . . . . ?
O5 Dy1 O3 C24 1.0(7) . . . . ?
O6 Dy1 O3 C24 -165.3(5) . . . . ?
O1 Dy1 O3 C24 81.6(5) 7_565 . . . ?
O1 Dy1 O3 C24 151.0(6) . . . . ?
N1 Dy1 O3 C24 -137.9(6) . . . . ?
N2 Dy1 O3 C24 -76.9(5) . . . . ?
Dy1 Dy1 O3 C24 116.0(5) 7_565 . . . ?
O5 Dy1 O4 C26 -167.6(6) . . . . ?
O6 Dy1 O4 C26 164.2(5) . . . . ?
O1 Dy1 O4 C26 -86.0(5) 7_565 . . . ?
O3 Dy1 O4 C26 9.2(5) . . . . ?
O1 Dy1 O4 C26 -26.5(6) . . . . ?
N1 Dy1 O4 C26 63.8(6) . . . . ?
N2 Dy1 O4 C26 108.3(5) . . . . ?
Dy1 Dy1 O4 C26 -62.6(5) 7_565 . . . ?
O4 Dy1 O5 C39 -170.9(6) . . . . ?
O6 Dy1 O5 C39 -6.9(5) . . . . ?
O1 Dy1 O5 C39 98.8(6) 7_565 . . . ?
O3 Dy1 O5 C39 -177.2(5) . . . . ?
O1 Dy1 O5 C39 41.7(6) . . . . ?
N1 Dy1 O5 C39 -50.0(6) . . . . ?
N2 Dy1 O5 C39 -96.3(6) . . . . ?
Dy1 Dy1 O5 C39 73.9(6) 7_565 . . . ?
O4 Dy1 O6 C41 48.3(7) . . . . ?
O5 Dy1 O6 C41 18.7(5) . . . . ?
O1 Dy1 O6 C41 -57.9(6) 7_565 . . . ?
O3 Dy1 O6 C41 -168.3(5) . . . . ?
O1 Dy1 O6 C41 -124.5(6) . . . . ?
N1 Dy1 O6 C41 164.0(6) . . . . ?
N2 Dy1 O6 C41 100.9(6) . . . . ?
Dy1 Dy1 O6 C41 -91.2(5) 7_565 . . . ?
O4 Dy1 N1 C9 46.8(5) . . . . ?
O5 Dy1 N1 C9 -54.7(5) . . . . ?
O6 Dy1 N1 C9 -98.1(5) . . . . ?
O1 Dy1 N1 C9 176.7(4) 7_565 . . . ?
O3 Dy1 N1 C9 101.1(5) . . . . ?
O1 Dy1 N1 C9 -178.6(5) . . . . ?
N2 Dy1 N1 C9 -1.7(4) . . . . ?
Dy1 Dy1 N1 C9 179.5(5) 7_565 . . . ?
O4 Dy1 N1 C1 -139.8(4) . . . . ?
O5 Dy1 N1 C1 118.6(4) . . . . ?
O6 Dy1 N1 C1 75.2(4) . . . . ?
O1 Dy1 N1 C1 -9.9(6) 7_565 . . . ?
O3 Dy1 N1 C1 -85.5(4) . . . . ?
O1 Dy1 N1 C1 -5.3(4) . . . . ?
N2 Dy1 N1 C1 171.7(5) . . . . ?
Dy1 Dy1 N1 C1 -7.2(5) 7_565 . . . ?
O4 Dy1 N2 C10 -131.2(5) . . . . ?
O5 Dy1 N2 C10 147.2(5) . . . . ?
O6 Dy1 N2 C10 75.8(5) . . . . ?
O1 Dy1 N2 C10 -170.8(4) 7_565 . . . ?
O3 Dy1 N2 C10 -61.7(5) . . . . ?
O1 Dy1 N2 C10 10.2(5) . . . . ?
N1 Dy1 N2 C10 6.5(4) . . . . ?
Dy1 Dy1 N2 C10 11.3(8) 7_565 . . . ?
O4 Dy1 N2 C11 36.0(4) . . . . ?
O5 Dy1 N2 C11 -45.6(4) . . . . ?
O6 Dy1 N2 C11 -116.9(4) . . . . ?
O1 Dy1 N2 C11 -3.6(7) 7_565 . . . ?
O3 Dy1 N2 C11 105.5(4) . . . . ?
O1 Dy1 N2 C11 177.5(4) . . . . ?
N1 Dy1 N2 C11 173.7(5) . . . . ?
Dy1 Dy1 N2 C11 178.5(3) 7_565 . . . ?
C9 N1 C1 C6 0.3(10) . . . . ?
Dy1 N1 C1 C6 -173.2(5) . . . . ?
C9 N1 C1 C2 178.9(6) . . . . ?
Dy1 N1 C1 C2 5.4(7) . . . . ?
Dy1 O1 C2 C3 -2.7(9) 7_565 . . . ?
Dy1 O1 C2 C3 175.3(5) . . . . ?
Dy1 O1 C2 C1 178.0(4) 7_565 . . . ?
Dy1 O1 C2 C1 -4.1(7) . . . . ?
N1 C1 C2 O1 -1.1(9) . . . . ?
C6 C1 C2 O1 177.6(6) . . . . ?
N1 C1 C2 C3 179.6(6) . . . . ?
C6 C1 C2 C3 -1.8(10) . . . . ?
O1 C2 C3 C4 -177.4(7) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C2 C3 C4 C5 -1.7(13) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C4 C5 C6 C7 179.1(8) . . . . ?
C4 C5 C6 C1 -0.9(13) . . . . ?
N1 C1 C6 C5 179.8(7) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
N1 C1 C6 C7 -0.1(10) . . . . ?
C2 C1 C6 C7 -178.7(6) . . . . ?
C5 C6 C7 C8 178.8(8) . . . . ?
C1 C6 C7 C8 -1.2(11) . . . . ?
C6 C7 C8 C9 2.3(11) . . . . ?
C1 N1 C9 C8 0.9(10) . . . . ?
Dy1 N1 C9 C8 174.0(5) . . . . ?
C1 N1 C9 C10 -175.6(6) . . . . ?
Dy1 N1 C9 C10 -2.5(8) . . . . ?
C7 C8 C9 N1 -2.2(11) . . . . ?
C7 C8 C9 C10 174.2(7) . . . . ?
C11 N2 C10 C9 -178.3(6) . . . . ?
Dy1 N2 C10 C9 -10.6(8) . . . . ?
N1 C9 C10 N2 9.2(9) . . . . ?
C8 C9 C10 N2 -167.4(6) . . . . ?
C10 N2 C11 C12 49.9(8) . . . . ?
Dy1 N2 C11 C12 -116.9(5) . . . . ?
C10 N2 C11 C16 -128.2(6) . . . . ?
Dy1 N2 C11 C16 64.9(6) . . . . ?
C16 C11 C12 C13 -5.3(9) . . . . ?
N2 C11 C12 C13 176.6(6) . . . . ?
C11 C12 C13 C14 3.4(10) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C12 C13 C14 O2 -178.7(6) . . . . ?
C17 O2 C14 C13 9.5(10) . . . . ?
C17 O2 C14 C15 -168.8(6) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
O2 C14 C15 C16 177.7(6) . . . . ?
C14 C15 C16 C11 -1.2(9) . . . . ?
C12 C11 C16 C15 4.2(9) . . . . ?
N2 C11 C16 C15 -177.7(5) . . . . ?
C23 C18 C19 C20 -2.1(12) . . . . ?
C18 C19 C20 C21 2.3(13) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C20 C21 C22 C23 -0.9(11) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C19 C18 C23 C24 -179.2(7) . . . . ?
C21 C22 C23 C18 1.1(10) . . . . ?
C21 C22 C23 C24 -179.3(6) . . . . ?
Dy1 O3 C24 C25 1.4(9) . . . . ?
Dy1 O3 C24 C23 -178.9(4) . . . . ?
C18 C23 C24 O3 13.8(8) . . . . ?
C22 C23 C24 O3 -165.8(6) . . . . ?
C18 C23 C24 C25 -166.5(6) . . . . ?
C22 C23 C24 C25 14.0(9) . . . . ?
O3 C24 C25 C26 3.7(9) . . . . ?
C23 C24 C25 C26 -176.0(5) . . . . ?
Dy1 O4 C26 C25 -8.5(9) . . . . ?
Dy1 O4 C26 C27 171.8(4) . . . . ?
C24 C25 C26 O4 -0.6(9) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
O4 C26 C27 C32 24.6(7) . . . . ?
C25 C26 C27 C32 -155.0(6) . . . . ?
O4 C26 C27 C28 -156.1(6) . . . . ?
C25 C26 C27 C28 24.3(8) . . . . ?
C32 C27 C28 C29 -0.2(9) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 3.1(11) . . . . ?
C28 C29 C30 C31 -3.4(12) . . . . ?
C29 C30 C31 C32 0.7(12) . . . . ?
C28 C27 C32 C31 -2.4(9) . . . . ?
C26 C27 C32 C31 176.9(6) . . . . ?
C30 C31 C32 C27 2.2(11) . . . . ?
C38 C33 C34 C35 2.6(15) . . . . ?
C33 C34 C35 C36 -11.6(18) . . . . ?
C34 C35 C36 C37 12.8(18) . . . . ?
C35 C36 C37 C38 -5.0(15) . . . . ?
C34 C33 C38 C37 5.1(12) . . . . ?
C34 C33 C38 C39 -179.6(7) . . . . ?
C36 C37 C38 C33 -4.0(12) . . . . ?
C36 C37 C38 C39 -179.1(7) . . . . ?
Dy1 O5 C39 C40 2.0(10) . . . . ?
Dy1 O5 C39 C38 -177.0(4) . . . . ?
C33 C38 C39 O5 -7.1(9) . . . . ?
C37 C38 C39 O5 167.9(6) . . . . ?
C33 C38 C39 C40 173.8(7) . . . . ?
C37 C38 C39 C40 -11.2(10) . . . . ?
O5 C39 C40 C41 -0.9(10) . . . . ?
C38 C39 C40 C41 178.1(6) . . . . ?
Dy1 O6 C41 C40 -24.5(9) . . . . ?
Dy1 O6 C41 C42 154.5(4) . . . . ?
C39 C40 C41 O6 11.0(10) . . . . ?
C39 C40 C41 C42 -168.0(6) . . . . ?
O6 C41 C42 C43 -162.1(6) . . . . ?
C40 C41 C42 C43 17.0(9) . . . . ?
O6 C41 C42 C47 10.8(8) . . . . ?
C40 C41 C42 C47 -170.2(6) . . . . ?
C47 C42 C43 C44 -1.5(10) . . . . ?
C41 C42 C43 C44 171.4(6) . . . . ?
C42 C43 C44 C45 3.1(11) . . . . ?
C43 C44 C45 C46 -1.9(12) . . . . ?
C44 C45 C46 C47 -0.8(12) . . . . ?
C45 C46 C47 C42 2.3(11) . . . . ?
C43 C42 C47 C46 -1.2(10) . . . . ?
C41 C42 C47 C46 -174.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.059
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.152
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1422680'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H74 Dy2 N4 O12'
_chemical_formula_weight         1800.59

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.472(2)
_cell_length_b                   17.083(3)
_cell_length_c                   20.359(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.43(3)
_cell_angle_gamma                90.00
_cell_volume                     3910.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_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    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  0.7984
_exptl_absorpt_process_details   ?

_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  CCD
_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            45533
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.92
_reflns_number_total             9316
_reflns_number_gt                7412
_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)+(0.0569P)²+1.1296P] 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       0.00256(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9316
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_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 0.619189(17) 0.918760(11) 0.010026(10) 0.02491(9) Uani 1 1 d . . .
O1 O 0.5821(3) 1.05489(17) 0.02736(15) 0.0273(6) Uani 1 1 d . . .
O2 O 0.8550(3) 0.5324(2) -0.0652(2) 0.0470(9) Uani 1 1 d . . .
O3 O 0.6348(3) 0.93661(18) 0.12365(15) 0.0338(7) Uani 1 1 d . . .
O4 O 0.5546(3) 0.80653(17) 0.05642(15) 0.0283(6) Uani 1 1 d . . .
O5 O 0.6791(3) 0.98665(18) -0.07504(16) 0.0327(7) Uani 1 1 d . . .
O6 O 0.5997(3) 0.83777(17) -0.08227(15) 0.0305(7) Uani 1 1 d . . .
N1 N 0.8027(3) 0.9917(2) 0.05682(19) 0.0302(8) Uani 1 1 d . . .
N2 N 0.8235(3) 0.8388(2) 0.0251(2) 0.0322(8) Uani 1 1 d . . .
C1 C 0.7901(4) 1.0676(2) 0.0732(2) 0.0265(9) Uani 1 1 d . . .
C2 C 0.6721(4) 1.1003(2) 0.0570(2) 0.0264(9) Uani 1 1 d . . .
C3 C 0.6597(4) 1.1781(3) 0.0734(2) 0.0329(10) Uani 1 1 d . . .
H3 H 0.5840 1.2024 0.0613 0.039 Uiso 1 1 calc R . .
C4 C 0.7564(4) 1.2216(3) 0.1074(2) 0.0357(11) Uani 1 1 d . . .
H4 H 0.7433 1.2743 0.1190 0.043 Uiso 1 1 calc R . .
C5 C 0.8678(4) 1.1919(3) 0.1246(2) 0.0362(11) Uani 1 1 d . . .
H5 H 0.9313 1.2230 0.1480 0.043 Uiso 1 1 calc R . .
C6 C 0.8877(4) 1.1134(3) 0.1070(2) 0.0331(10) Uani 1 1 d . . .
C7 C 1.0001(5) 1.0767(3) 0.1192(3) 0.0461(14) Uani 1 1 d . . .
H7 H 1.0681 1.1050 0.1409 0.055 Uiso 1 1 calc R . .
C8 C 1.0123(4) 1.0018(3) 0.1006(3) 0.0476(14) Uani 1 1 d . . .
H8 H 1.0884 0.9777 0.1085 0.057 Uiso 1 1 calc R . .
C9 C 0.9109(4) 0.9601(3) 0.0693(3) 0.0356(11) Uani 1 1 d . . .
C10 C 0.9177(4) 0.8782(3) 0.0496(3) 0.0396(12) Uani 1 1 d . . .
H10 H 0.9933 0.8536 0.0551 0.048 Uiso 1 1 calc R . .
C11 C 0.8380(4) 0.7609(3) 0.0015(2) 0.0325(10) Uani 1 1 d . . .
C12 C 0.7511(4) 0.7055(3) 0.0065(2) 0.0348(10) Uani 1 1 d . . .
H12 H 0.6849 0.7198 0.0255 0.042 Uiso 1 1 calc R . .
C13 C 0.7608(5) 0.6301(3) -0.0161(2) 0.0381(11) Uani 1 1 d . . .
H13 H 0.7018 0.5925 -0.0117 0.046 Uiso 1 1 calc R . .
C14 C 0.8552(5) 0.6086(3) -0.0449(3) 0.0394(11) Uani 1 1 d . . .
C15 C 0.9422(5) 0.6637(3) -0.0509(3) 0.0445(13) Uani 1 1 d . . .
H15 H 1.0074 0.6497 -0.0709 0.053 Uiso 1 1 calc R . .
C16 C 0.9324(5) 0.7395(3) -0.0273(3) 0.0434(12) Uani 1 1 d . . .
H16 H 0.9917 0.7770 -0.0311 0.052 Uiso 1 1 calc R . .
C17 C 0.9555(5) 0.5043(3) -0.0909(3) 0.0505(14) Uani 1 1 d . . .
H17A H 1.0294 0.5098 -0.0567 0.061 Uiso 1 1 calc R . .
H17B H 0.9643 0.5344 -0.1312 0.061 Uiso 1 1 calc R . .
C18 C 0.9313(6) 0.4187(3) -0.1085(3) 0.0582(16) Uani 1 1 d . . .
H18A H 0.9161 0.3906 -0.0691 0.087 Uiso 1 1 calc R . .
H18B H 1.0006 0.3958 -0.1227 0.087 Uiso 1 1 calc R . .
H18C H 0.8617 0.4145 -0.1450 0.087 Uiso 1 1 calc R . .
C19 C 0.6960(5) 1.0199(3) 0.2381(3) 0.0434(12) Uani 1 1 d . . .
H19 H 0.6901 1.0454 0.1961 0.052 Uiso 1 1 calc R . .
C20 C 0.7416(5) 1.0601(4) 0.2971(3) 0.0538(15) Uani 1 1 d . . .
H20 H 0.7672 1.1128 0.2953 0.065 Uiso 1 1 calc R . .
C21 C 0.7495(6) 1.0237(4) 0.3573(3) 0.0568(16) Uani 1 1 d . . .
H21 H 0.7809 1.0514 0.3974 0.068 Uiso 1 1 calc R . .
C22 C 0.7133(6) 0.9487(4) 0.3608(3) 0.0544(15) Uani 1 1 d . . .
H22 H 0.7201 0.9240 0.4032 0.065 Uiso 1 1 calc R . .
C23 C 0.6659(5) 0.9076(3) 0.3024(3) 0.0440(13) Uani 1 1 d . . .
H23 H 0.6383 0.8554 0.3051 0.053 Uiso 1 1 calc R . .
C24 C 0.6591(4) 0.9431(3) 0.2404(2) 0.0315(10) Uani 1 1 d . . .
C25 C 0.6214(4) 0.8997(3) 0.1755(2) 0.0280(9) Uani 1 1 d . . .
C26 C 0.5770(4) 0.8234(3) 0.1733(2) 0.0322(10) Uani 1 1 d . . .
H26 H 0.5678 0.7995 0.2141 0.039 Uiso 1 1 calc R . .
C27 C 0.5454(4) 0.7805(3) 0.1138(2) 0.0301(9) Uani 1 1 d . . .
C28 C 0.4960(4) 0.6992(3) 0.1159(2) 0.0323(10) Uani 1 1 d . . .
C29 C 0.4879(5) 0.6606(3) 0.1754(3) 0.0486(14) Uani 1 1 d . . .
H29 H 0.5151 0.6863 0.2170 0.058 Uiso 1 1 calc R . .
C30 C 0.4414(6) 0.5859(3) 0.1751(3) 0.0558(16) Uani 1 1 d . . .
H30 H 0.4361 0.5608 0.2161 0.067 Uiso 1 1 calc R . .
C31 C 0.4026(6) 0.5482(3) 0.1148(3) 0.0589(17) Uani 1 1 d . . .
H31 H 0.3708 0.4968 0.1142 0.071 Uiso 1 1 calc R . .
C32 C 0.4099(6) 0.5847(3) 0.0559(3) 0.065(2) Uani 1 1 d . . .
H32 H 0.3829 0.5585 0.0146 0.079 Uiso 1 1 calc R . .
C33 C 0.4563(5) 0.6594(3) 0.0563(3) 0.0513(15) Uani 1 1 d . . .
H33 H 0.4611 0.6838 0.0151 0.062 Uiso 1 1 calc R . .
C34 C 0.7130(4) 1.1244(3) -0.1343(3) 0.0385(11) Uani 1 1 d . . .
H34 H 0.7058 1.1238 -0.0886 0.046 Uiso 1 1 calc R . .
C35 C 0.7444(5) 1.1936(3) -0.1629(3) 0.0452(13) Uani 1 1 d . . .
H35 H 0.7608 1.2395 -0.1364 0.054 Uiso 1 1 calc R . .
C36 C 0.7514(5) 1.1948(4) -0.2298(3) 0.0553(16) Uani 1 1 d . . .
H36 H 0.7707 1.2422 -0.2496 0.066 Uiso 1 1 calc R . .
C37 C 0.7308(6) 1.1288(4) -0.2678(3) 0.0605(17) Uani 1 1 d . . .
H37 H 0.7365 1.1303 -0.3137 0.073 Uiso 1 1 calc R . .
C38 C 0.7011(5) 1.0582(3) -0.2394(3) 0.0485(14) Uani 1 1 d . . .
H38 H 0.6872 1.0121 -0.2658 0.058 Uiso 1 1 calc R . .
C39 C 0.6923(4) 1.0566(3) -0.1720(2) 0.0320(10) Uani 1 1 d . . .
C40 C 0.6601(4) 0.9835(3) -0.1385(2) 0.0296(9) Uani 1 1 d . . .
C41 C 0.6126(4) 0.9178(3) -0.1754(2) 0.0331(10) Uani 1 1 d . . .
H41 H 0.6003 0.9202 -0.2229 0.040 Uiso 1 1 calc R . .
C42 C 0.5821(4) 0.8486(3) -0.1455(2) 0.0301(9) Uani 1 1 d . . .
C43 C 0.5251(4) 0.7824(3) -0.1888(2) 0.0311(10) Uani 1 1 d . . .
C44 C 0.4717(5) 0.7930(3) -0.2553(2) 0.0403(12) Uani 1 1 d . . .
H44 H 0.4717 0.8436 -0.2748 0.048 Uiso 1 1 calc R . .
C45 C 0.4180(5) 0.7308(3) -0.2941(3) 0.0467(13) Uani 1 1 d . . .
H45 H 0.3801 0.7392 -0.3394 0.056 Uiso 1 1 calc R . .
C46 C 0.4202(5) 0.6570(3) -0.2664(3) 0.0469(13) Uani 1 1 d . . .
H46 H 0.3861 0.6139 -0.2930 0.056 Uiso 1 1 calc R . .
C47 C 0.4722(5) 0.6460(3) -0.1998(3) 0.0414(12) Uani 1 1 d . . .
H47 H 0.4716 0.5955 -0.1804 0.050 Uiso 1 1 calc R . .
C48 C 0.5249(4) 0.7077(3) -0.1611(2) 0.0367(11) Uani 1 1 d . . .
H48 H 0.5611 0.6993 -0.1155 0.044 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 2.300(3) . ?
Dy1 O3 2.305(3) . ?
Dy1 O6 2.308(3) . ?
Dy1 O4 2.323(3) . ?
Dy1 O1 2.328(3) 3_675 ?
Dy1 O1 2.403(3) . ?
Dy1 N1 2.470(4) . ?
Dy1 N2 2.677(4) . ?
Dy1 Dy1 3.8610(7) 3_675 ?
O1 C2 1.336(5) . ?
O1 Dy1 2.328(3) 3_675 ?
O2 C14 1.365(6) . ?
O2 C17 1.439(6) . ?
O3 C25 1.265(5) . ?
O4 C27 1.274(5) . ?
O5 C40 1.268(5) . ?
O6 C42 1.277(5) . ?
N1 C9 1.331(6) . ?
N1 C1 1.353(5) . ?
N2 C10 1.287(6) . ?
N2 C11 1.436(6) . ?
C1 C6 1.427(6) . ?
C1 C2 1.441(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(7) . ?
C7 C8 1.350(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.461(7) . ?
C10 H10 0.9500 . ?
C11 C16 1.379(7) . ?
C11 C12 1.392(6) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.517(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.382(7) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.353(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.401(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.503(6) . ?
C28 C33 1.386(7) . ?
C28 C29 1.398(7) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.384(7) . ?
C34 C35 1.395(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.503(6) . ?
C40 C41 1.400(6) . ?
C41 C42 1.405(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.501(6) . ?
C43 C44 1.384(7) . ?
C43 C48 1.394(6) . ?
C44 C45 1.393(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O3 135.53(11) . . ?
O5 Dy1 O6 71.61(11) . . ?
O3 Dy1 O6 150.70(11) . . ?
O5 Dy1 O4 152.83(11) . . ?
O3 Dy1 O4 70.65(11) . . ?
O6 Dy1 O4 81.32(11) . . ?
O5 Dy1 O1 94.68(11) . 3_675 ?
O3 Dy1 O1 100.22(12) . 3_675 ?
O6 Dy1 O1 85.40(11) . 3_675 ?
O4 Dy1 O1 85.22(11) . 3_675 ?
O5 Dy1 O1 73.17(11) . . ?
O3 Dy1 O1 72.87(11) . . ?
O6 Dy1 O1 135.09(10) . . ?
O4 Dy1 O1 131.24(11) . . ?
O1 Dy1 O1 70.61(11) 3_675 . ?
O5 Dy1 N1 71.13(12) . . ?
O3 Dy1 N1 69.82(12) . . ?
O6 Dy1 N1 123.67(12) . . ?
O4 Dy1 N1 125.18(11) . . ?
O1 Dy1 N1 138.00(11) 3_675 . ?
O1 Dy1 N1 67.47(11) . . ?
O5 Dy1 N2 87.57(12) . . ?
O3 Dy1 N2 93.46(12) . . ?
O6 Dy1 N2 74.28(12) . . ?
O4 Dy1 N2 82.84(11) . . ?
O1 Dy1 N2 157.73(11) 3_675 . ?
O1 Dy1 N2 130.78(11) . . ?
N1 Dy1 N2 63.46(12) . . ?
O5 Dy1 Dy1 82.48(8) . 3_675 ?
O3 Dy1 Dy1 85.62(9) . 3_675 ?
O6 Dy1 Dy1 113.10(8) . 3_675 ?
O4 Dy1 Dy1 111.10(8) . 3_675 ?
O1 Dy1 Dy1 35.94(7) 3_675 3_675 ?
O1 Dy1 Dy1 34.66(7) . 3_675 ?
N1 Dy1 Dy1 102.10(9) . 3_675 ?
N2 Dy1 Dy1 164.67(8) . 3_675 ?
C2 O1 Dy1 131.5(3) . 3_675 ?
C2 O1 Dy1 119.0(3) . . ?
Dy1 O1 Dy1 109.39(11) 3_675 . ?
C14 O2 C17 118.3(4) . . ?
C25 O3 Dy1 140.7(3) . . ?
C27 O4 Dy1 138.8(3) . . ?
C40 O5 Dy1 136.8(3) . . ?
C42 O6 Dy1 134.8(3) . . ?
C9 N1 C1 118.9(4) . . ?
C9 N1 Dy1 124.0(3) . . ?
C1 N1 Dy1 117.0(3) . . ?
C10 N2 C11 118.1(4) . . ?
C10 N2 Dy1 115.3(3) . . ?
C11 N2 Dy1 126.2(3) . . ?
N1 C1 C6 122.2(4) . . ?
N1 C1 C2 117.1(4) . . ?
C6 C1 C2 120.6(4) . . ?
O1 C2 C3 124.0(4) . . ?
O1 C2 C1 119.0(4) . . ?
C3 C2 C1 117.0(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 124.3(4) . . ?
C7 C6 C1 116.3(4) . . ?
C5 C6 C1 119.3(4) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.5(4) . . ?
N1 C9 C10 115.8(4) . . ?
C8 C9 C10 121.7(4) . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C16 C11 C12 119.0(4) . . ?
C16 C11 N2 122.7(4) . . ?
C12 C11 N2 118.2(4) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O2 C14 C13 115.4(5) . . ?
O2 C14 C15 125.1(5) . . ?
C13 C14 C15 119.5(5) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C16 C15 121.1(5) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O2 C17 C18 106.6(5) . . ?
O2 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.4(5) . . ?
C24 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C19 C24 C23 118.8(5) . . ?
C19 C24 C25 118.5(4) . . ?
C23 C24 C25 122.6(4) . . ?
O3 C25 C26 122.9(4) . . ?
O3 C25 C24 115.2(4) . . ?
C26 C25 C24 121.9(4) . . ?
C25 C26 C27 123.1(4) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
O4 C27 C26 123.8(4) . . ?
O4 C27 C28 116.7(4) . . ?
C26 C27 C28 119.5(4) . . ?
C33 C28 C29 117.3(5) . . ?
C33 C28 C27 119.3(4) . . ?
C29 C28 C27 123.4(5) . . ?
C30 C29 C28 121.6(6) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 121.2(6) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C39 C34 C35 120.5(5) . . ?
C39 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.5(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C34 C39 C38 119.4(5) . . ?
C34 C39 C40 118.2(4) . . ?
C38 C39 C40 122.4(5) . . ?
O5 C40 C41 123.4(4) . . ?
O5 C40 C39 114.8(4) . . ?
C41 C40 C39 121.8(4) . . ?
C40 C41 C42 123.1(4) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
O6 C42 C41 123.7(4) . . ?
O6 C42 C43 116.4(4) . . ?
C41 C42 C43 119.8(4) . . ?
C44 C43 C48 118.7(4) . . ?
C44 C43 C42 122.1(4) . . ?
C48 C43 C42 119.2(4) . . ?
C43 C44 C45 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Dy1 O1 C2 -81.0(3) . . . . ?
O3 Dy1 O1 C2 69.9(3) . . . . ?
O6 Dy1 O1 C2 -120.6(3) . . . . ?
O4 Dy1 O1 C2 112.9(3) . . . . ?
O1 Dy1 O1 C2 177.7(4) 3_675 . . . ?
N1 Dy1 O1 C2 -4.9(3) . . . . ?
N2 Dy1 O1 C2 -9.6(3) . . . . ?
Dy1 Dy1 O1 C2 177.7(4) 3_675 . . . ?
O5 Dy1 O1 Dy1 101.36(14) . . . 3_675 ?
O3 Dy1 O1 Dy1 -107.78(15) . . . 3_675 ?
O6 Dy1 O1 Dy1 61.73(19) . . . 3_675 ?
O4 Dy1 O1 Dy1 -64.78(17) . . . 3_675 ?
O1 Dy1 O1 Dy1 0.0 3_675 . . 3_675 ?
N1 Dy1 O1 Dy1 177.45(17) . . . 3_675 ?
N2 Dy1 O1 Dy1 172.74(12) . . . 3_675 ?
O5 Dy1 O3 C25 -166.5(4) . . . . ?
O6 Dy1 O3 C25 -13.0(6) . . . . ?
O4 Dy1 O3 C25 4.7(5) . . . . ?
O1 Dy1 O3 C25 85.9(5) 3_675 . . . ?
O1 Dy1 O3 C25 151.8(5) . . . . ?
N1 Dy1 O3 C25 -136.5(5) . . . . ?
N2 Dy1 O3 C25 -76.5(5) . . . . ?
Dy1 Dy1 O3 C25 118.9(5) 3_675 . . . ?
O5 Dy1 O4 C27 163.8(4) . . . . ?
O3 Dy1 O4 C27 -2.7(4) . . . . ?
O6 Dy1 O4 C27 168.7(4) . . . . ?
O1 Dy1 O4 C27 -105.3(4) 3_675 . . . ?
O1 Dy1 O4 C27 -46.4(5) . . . . ?
N1 Dy1 O4 C27 43.3(5) . . . . ?
N2 Dy1 O4 C27 93.6(4) . . . . ?
Dy1 Dy1 O4 C27 -79.8(4) 3_675 . . . ?
O3 Dy1 O5 C40 -169.5(4) . . . . ?
O6 Dy1 O5 C40 23.8(4) . . . . ?
O4 Dy1 O5 C40 28.9(6) . . . . ?
O1 Dy1 O5 C40 -59.7(4) 3_675 . . . ?
O1 Dy1 O5 C40 -127.8(4) . . . . ?
N1 Dy1 O5 C40 160.8(4) . . . . ?
N2 Dy1 O5 C40 98.1(4) . . . . ?
Dy1 Dy1 O5 C40 -93.6(4) 3_675 . . . ?
O5 Dy1 O6 C42 -27.1(4) . . . . ?
O3 Dy1 O6 C42 172.1(4) . . . . ?
O4 Dy1 O6 C42 155.2(4) . . . . ?
O1 Dy1 O6 C42 69.4(4) 3_675 . . . ?
O1 Dy1 O6 C42 12.9(5) . . . . ?
N1 Dy1 O6 C42 -78.0(4) . . . . ?
N2 Dy1 O6 C42 -119.8(4) . . . . ?
Dy1 Dy1 O6 C42 45.9(4) 3_675 . . . ?
O5 Dy1 N1 C9 -99.0(4) . . . . ?
O3 Dy1 N1 C9 102.7(4) . . . . ?
O6 Dy1 N1 C9 -47.9(4) . . . . ?
O4 Dy1 N1 C9 56.4(4) . . . . ?
O1 Dy1 N1 C9 -174.5(3) 3_675 . . . ?
O1 Dy1 N1 C9 -178.1(4) . . . . ?
N2 Dy1 N1 C9 -2.1(4) . . . . ?
Dy1 Dy1 N1 C9 -176.6(4) 3_675 . . . ?
O5 Dy1 N1 C1 84.0(3) . . . . ?
O3 Dy1 N1 C1 -74.2(3) . . . . ?
O6 Dy1 N1 C1 135.1(3) . . . . ?
O4 Dy1 N1 C1 -120.5(3) . . . . ?
O1 Dy1 N1 C1 8.5(4) 3_675 . . . ?
O1 Dy1 N1 C1 5.0(3) . . . . ?
N2 Dy1 N1 C1 -179.0(3) . . . . ?
Dy1 Dy1 N1 C1 6.4(3) 3_675 . . . ?
O5 Dy1 N2 C10 70.2(4) . . . . ?
O3 Dy1 N2 C10 -65.3(4) . . . . ?
O6 Dy1 N2 C10 141.7(4) . . . . ?
O4 Dy1 N2 C10 -135.3(4) . . . . ?
O1 Dy1 N2 C10 166.6(3) 3_675 . . . ?
O1 Dy1 N2 C10 4.9(4) . . . . ?
N1 Dy1 N2 C10 0.1(3) . . . . ?
Dy1 Dy1 N2 C10 20.7(6) 3_675 . . . ?
O5 Dy1 N2 C11 -102.1(4) . . . . ?
O3 Dy1 N2 C11 122.4(3) . . . . ?
O6 Dy1 N2 C11 -30.5(3) . . . . ?
O4 Dy1 N2 C11 52.4(3) . . . . ?
O1 Dy1 N2 C11 -5.7(5) 3_675 . . . ?
O1 Dy1 N2 C11 -167.3(3) . . . . ?
N1 Dy1 N2 C11 -172.2(4) . . . . ?
Dy1 Dy1 N2 C11 -151.5(3) 3_675 . . . ?
C9 N1 C1 C6 -3.8(7) . . . . ?
Dy1 N1 C1 C6 173.3(3) . . . . ?
C9 N1 C1 C2 178.1(4) . . . . ?
Dy1 N1 C1 C2 -4.8(5) . . . . ?
Dy1 O1 C2 C3 1.4(6) 3_675 . . . ?
Dy1 O1 C2 C3 -175.7(3) . . . . ?
Dy1 O1 C2 C1 -178.4(3) 3_675 . . . ?
Dy1 O1 C2 C1 4.5(5) . . . . ?
N1 C1 C2 O1 0.3(6) . . . . ?
C6 C1 C2 O1 -177.8(4) . . . . ?
N1 C1 C2 C3 -179.5(4) . . . . ?
C6 C1 C2 C3 2.4(6) . . . . ?
O1 C2 C3 C4 176.8(4) . . . . ?
C1 C2 C3 C4 -3.3(7) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C7 177.0(5) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
N1 C1 C6 C7 3.4(7) . . . . ?
C2 C1 C6 C7 -178.6(5) . . . . ?
N1 C1 C6 C5 -178.1(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C5 C6 C7 C8 -179.5(6) . . . . ?
C1 C6 C7 C8 -1.0(8) . . . . ?
C6 C7 C8 C9 -0.8(9) . . . . ?
C1 N1 C9 C8 1.8(7) . . . . ?
Dy1 N1 C9 C8 -175.1(4) . . . . ?
C1 N1 C9 C10 -179.4(4) . . . . ?
Dy1 N1 C9 C10 3.6(6) . . . . ?
C7 C8 C9 N1 0.4(9) . . . . ?
C7 C8 C9 C10 -178.2(6) . . . . ?
C11 N2 C10 C9 174.6(4) . . . . ?
Dy1 N2 C10 C9 1.7(6) . . . . ?
N1 C9 C10 N2 -3.5(8) . . . . ?
C8 C9 C10 N2 175.3(5) . . . . ?
C10 N2 C11 C16 -33.2(7) . . . . ?
Dy1 N2 C11 C16 138.8(4) . . . . ?
C10 N2 C11 C12 148.4(5) . . . . ?
Dy1 N2 C11 C12 -39.5(6) . . . . ?
C16 C11 C12 C13 1.1(7) . . . . ?
N2 C11 C12 C13 179.5(4) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C17 O2 C14 C13 -175.2(5) . . . . ?
C17 O2 C14 C15 4.4(8) . . . . ?
C12 C13 C14 O2 180.0(4) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
O2 C14 C15 C16 -179.2(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
N2 C11 C16 C15 -178.6(5) . . . . ?
C14 C15 C16 C11 -0.4(8) . . . . ?
C14 O2 C17 C18 179.4(5) . . . . ?
C24 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 -0.6(10) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
C20 C19 C24 C23 1.5(8) . . . . ?
C20 C19 C24 C25 -174.3(5) . . . . ?
C22 C23 C24 C19 -2.3(8) . . . . ?
C22 C23 C24 C25 173.3(5) . . . . ?
Dy1 O3 C25 C26 -5.0(8) . . . . ?
Dy1 O3 C25 C24 173.8(3) . . . . ?
C19 C24 C25 O3 4.7(6) . . . . ?
C23 C24 C25 O3 -170.9(5) . . . . ?
C19 C24 C25 C26 -176.5(5) . . . . ?
C23 C24 C25 C26 7.9(7) . . . . ?
O3 C25 C26 C27 1.2(7) . . . . ?
C24 C25 C26 C27 -177.5(4) . . . . ?
Dy1 O4 C27 C26 1.4(7) . . . . ?
Dy1 O4 C27 C28 -179.4(3) . . . . ?
C25 C26 C27 O4 0.4(7) . . . . ?
C25 C26 C27 C28 -178.8(4) . . . . ?
O4 C27 C28 C33 -4.2(6) . . . . ?
C26 C27 C28 C33 175.1(5) . . . . ?
O4 C27 C28 C29 175.6(5) . . . . ?
C26 C27 C28 C29 -5.2(7) . . . . ?
C33 C28 C29 C30 -0.5(8) . . . . ?
C27 C28 C29 C30 179.7(5) . . . . ?
C28 C29 C30 C31 0.5(10) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C31 C32 C33 C28 -0.3(11) . . . . ?
C29 C28 C33 C32 0.5(9) . . . . ?
C27 C28 C33 C32 -179.8(6) . . . . ?
C39 C34 C35 C36 1.9(8) . . . . ?
C34 C35 C36 C37 -1.6(9) . . . . ?
C35 C36 C37 C38 0.5(10) . . . . ?
C36 C37 C38 C39 0.4(10) . . . . ?
C35 C34 C39 C38 -1.1(7) . . . . ?
C35 C34 C39 C40 179.3(4) . . . . ?
C37 C38 C39 C34 -0.1(8) . . . . ?
C37 C38 C39 C40 179.5(5) . . . . ?
Dy1 O5 C40 C41 -17.5(7) . . . . ?
Dy1 O5 C40 C39 162.3(3) . . . . ?
C34 C39 C40 O5 -14.2(6) . . . . ?
C38 C39 C40 O5 166.2(5) . . . . ?
C34 C39 C40 C41 165.6(4) . . . . ?
C38 C39 C40 C41 -14.0(7) . . . . ?
O5 C40 C41 C42 -0.5(7) . . . . ?
C39 C40 C41 C42 179.7(4) . . . . ?
Dy1 O6 C42 C41 24.7(7) . . . . ?
Dy1 O6 C42 C43 -155.0(3) . . . . ?
C40 C41 C42 O6 -3.2(7) . . . . ?
C40 C41 C42 C43 176.5(4) . . . . ?
O6 C42 C43 C44 161.8(4) . . . . ?
C41 C42 C43 C44 -17.9(7) . . . . ?
O6 C42 C43 C48 -17.7(6) . . . . ?
C41 C42 C43 C48 162.5(5) . . . . ?
C48 C43 C44 C45 0.4(8) . . . . ?
C42 C43 C44 C45 -179.2(5) . . . . ?
C43 C44 C45 C46 -1.5(8) . . . . ?
C44 C45 C46 C47 2.2(8) . . . . ?
C45 C46 C47 C48 -1.8(8) . . . . ?
C46 C47 C48 C43 0.7(8) . . . . ?
C44 C43 C48 C47 0.0(7) . . . . ?
C42 C43 C48 C47 179.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1445027'
_audit_update_record             
;
2016-01-03 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H70 Eu2 N4 O12'
_chemical_formula_weight         1751.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.2448(11)
_cell_length_b                   20.7113(18)
_cell_length_c                   17.1163(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.173(2)
_cell_angle_gamma                90.00
_cell_volume                     3935.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10532
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_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    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_T_max  0.8269
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_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 XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40003
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.51
_reflns_number_total             16713
_reflns_number_gt                15081
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0595P)²+1.5445P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         16713
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Eu1 Eu 0.40970(2) 0.071296(11) 0.180640(13) 0.02856(6) Uani 1 1 d . . .
Eu2 Eu 0.14775(2) 0.109767(13) 0.301663(14) 0.03200(7) Uani 1 1 d . . .
O1 O 0.3399(3) 0.05993(19) 0.3079(2) 0.0336(9) Uani 1 1 d . . .
O2 O 0.7829(4) 0.0758(3) -0.1517(2) 0.0478(10) Uani 1 1 d . . .
O3 O 0.2160(3) 0.1193(2) 0.17355(19) 0.0332(8) Uani 1 1 d . . .
O4 O -0.2022(4) 0.1036(3) 0.6374(3) 0.0571(11) Uani 1 1 d . . .
O5 O 0.3435(4) 0.0291(2) 0.0533(2) 0.0409(9) Uani 1 1 d . . .
O6 O 0.3543(4) -0.0386(2) 0.1881(2) 0.0411(9) Uani 1 1 d . . .
O7 O 0.5160(3) 0.1522(2) 0.2604(2) 0.0379(9) Uani 1 1 d . . .
O8 O 0.4480(3) 0.15881(19) 0.0997(2) 0.0340(8) Uani 1 1 d . . .
O9 O 0.2309(3) 0.1481(2) 0.4265(2) 0.0408(9) Uani 1 1 d . . .
O10 O 0.1945(4) 0.2207(2) 0.2925(2) 0.0400(9) Uani 1 1 d . . .
O11 O 0.0874(3) 0.0302(2) 0.3851(2) 0.0397(9) Uani 1 1 d . . .
O12 O 0.0601(3) 0.0230(2) 0.2240(2) 0.0436(10) Uani 1 1 d . . .
N1 N 0.5546(4) 0.0104(2) 0.2818(3) 0.0307(10) Uani 1 1 d . . .
N2 N 0.6262(4) 0.0353(2) 0.1379(2) 0.0316(9) Uani 1 1 d . . .
N3 N -0.0066(4) 0.1581(3) 0.1945(3) 0.0386(11) Uani 1 1 d . . .
N4 N -0.0653(4) 0.1468(3) 0.3420(3) 0.0426(11) Uani 1 1 d . . .
C1 C 0.5177(5) -0.0028(3) 0.3514(3) 0.0347(12) Uani 1 1 d . . .
C2 C 0.4039(4) 0.0240(3) 0.3648(3) 0.0307(11) Uani 1 1 d . . .
C3 C 0.3694(5) 0.0117(3) 0.4364(3) 0.0407(13) Uani 1 1 d . . .
H3 H 0.2968 0.0301 0.4478 0.049 Uiso 1 1 calc R . .
C4 C 0.4381(6) -0.0275(3) 0.4936(4) 0.0464(15) Uani 1 1 d . . .
H4 H 0.4097 -0.0355 0.5421 0.056 Uiso 1 1 calc R . .
C5 C 0.5442(6) -0.0545(3) 0.4815(3) 0.0471(15) Uani 1 1 d . . .
H5 H 0.5899 -0.0802 0.5214 0.057 Uiso 1 1 calc R . .
C6 C 0.5849(5) -0.0438(3) 0.4095(4) 0.0431(14) Uani 1 1 d . . .
C7 C 0.6933(6) -0.0700(3) 0.3906(4) 0.0498(15) Uani 1 1 d . . .
H7 H 0.7432 -0.0960 0.4280 0.060 Uiso 1 1 calc R . .
C8 C 0.7256(6) -0.0578(3) 0.3192(4) 0.0486(15) Uani 1 1 d . . .
H8 H 0.7958 -0.0773 0.3054 0.058 Uiso 1 1 calc R . .
C9 C 0.6559(5) -0.0164(3) 0.2658(3) 0.0376(13) Uani 1 1 d . . .
C10 C 0.6897(5) -0.0010(3) 0.1896(4) 0.0415(14) Uani 1 1 d . . .
H10 H 0.7626 -0.0185 0.1773 0.050 Uiso 1 1 calc R . .
C11 C 0.6721(5) 0.0478(3) 0.0673(3) 0.0348(12) Uani 1 1 d . . .
C12 C 0.7948(5) 0.0450(3) 0.0612(4) 0.0462(14) Uani 1 1 d . . .
H12 H 0.8517 0.0364 0.1072 0.055 Uiso 1 1 calc R . .
C13 C 0.8357(5) 0.0544(3) -0.0105(4) 0.0487(16) Uani 1 1 d . . .
H13 H 0.9192 0.0519 -0.0133 0.058 Uiso 1 1 calc R . .
C14 C 0.7527(5) 0.0674(3) -0.0779(3) 0.0409(12) Uani 1 1 d . . .
C15 C 0.6312(5) 0.0727(4) -0.0725(3) 0.0420(12) Uani 1 1 d . . .
H15 H 0.5749 0.0824 -0.1185 0.050 Uiso 1 1 calc R . .
C16 C 0.5912(5) 0.0639(3) -0.0012(3) 0.0405(12) Uani 1 1 d . . .
H16 H 0.5080 0.0689 0.0016 0.049 Uiso 1 1 calc R . .
C17 C 0.9046(6) 0.0620(4) -0.1615(4) 0.0582(18) Uani 1 1 d . . .
H17A H 0.9593 0.0922 -0.1296 0.087 Uiso 1 1 calc R . .
H17B H 0.9126 0.0666 -0.2174 0.087 Uiso 1 1 calc R . .
H17C H 0.9250 0.0177 -0.1442 0.087 Uiso 1 1 calc R . .
C18 C 0.0256(5) 0.1666(3) 0.1226(3) 0.0374(13) Uani 1 1 d . . .
C19 C 0.1433(5) 0.1447(3) 0.1127(3) 0.0334(11) Uani 1 1 d . . .
C20 C 0.1735(5) 0.1509(3) 0.0377(3) 0.0423(13) Uani 1 1 d . . .
H20 H 0.2502 0.1364 0.0284 0.051 Uiso 1 1 calc R . .
C21 C 0.0938(6) 0.1780(3) -0.0247(3) 0.0475(15) Uani 1 1 d . . .
H21 H 0.1175 0.1807 -0.0755 0.057 Uiso 1 1 calc R . .
C22 C -0.0164(6) 0.2007(3) -0.0152(4) 0.0476(15) Uani 1 1 d . . .
H22 H -0.0676 0.2206 -0.0580 0.057 Uiso 1 1 calc R . .
C23 C -0.0530(5) 0.1942(3) 0.0585(4) 0.0414(13) Uani 1 1 d . . .
C24 C -0.1684(6) 0.2135(4) 0.0739(4) 0.0532(17) Uani 1 1 d . . .
H24 H -0.2234 0.2336 0.0333 0.064 Uiso 1 1 calc R . .
C25 C -0.2007(6) 0.2034(4) 0.1458(4) 0.0561(18) Uani 1 1 d . . .
H25 H -0.2791 0.2146 0.1553 0.067 Uiso 1 1 calc R . .
C26 C -0.1160(5) 0.1760(3) 0.2064(4) 0.0451(15) Uani 1 1 d . . .
C27 C -0.1451(6) 0.1650(4) 0.2861(4) 0.0493(16) Uani 1 1 d . . .
H27 H -0.2251 0.1717 0.2956 0.059 Uiso 1 1 calc R . .
C28 C -0.1048(5) 0.1362(3) 0.4165(4) 0.0425(14) Uani 1 1 d . . .
C29 C -0.0336(6) 0.1572(4) 0.4860(4) 0.0496(15) Uani 1 1 d . . .
H29 H 0.0399 0.1790 0.4832 0.060 Uiso 1 1 calc R . .
C30 C -0.0683(6) 0.1466(4) 0.5589(4) 0.0568(17) Uani 1 1 d . . .
H30 H -0.0196 0.1615 0.6059 0.068 Uiso 1 1 calc R . .
C31 C -0.1768(5) 0.1134(4) 0.5628(3) 0.0455(13) Uani 1 1 d . . .
C32 C -0.2454(6) 0.0911(3) 0.4952(4) 0.0537(17) Uani 1 1 d . . .
H32 H -0.3166 0.0672 0.4983 0.064 Uiso 1 1 calc R . .
C33 C -0.2114(5) 0.1032(4) 0.4210(4) 0.0513(15) Uani 1 1 d . . .
H33 H -0.2610 0.0888 0.3740 0.062 Uiso 1 1 calc R . .
C34 C -0.3124(8) 0.0712(6) 0.6433(4) 0.078(2) Uani 1 1 d . . .
H34A H -0.3780 0.0907 0.6062 0.117 Uiso 1 1 calc R . .
H34B H -0.3299 0.0753 0.6974 0.117 Uiso 1 1 calc R . .
H34C H -0.3051 0.0254 0.6304 0.117 Uiso 1 1 calc R . .
C35 C 0.2687(8) 0.0362(4) -0.1061(4) 0.067(2) Uani 1 1 d . . .
H35 H 0.2867 0.0745 -0.0761 0.080 Uiso 1 1 calc R . .
C36 C 0.2295(9) 0.0405(5) -0.1872(4) 0.086(3) Uani 1 1 d . . .
H36 H 0.2224 0.0818 -0.2116 0.103 Uiso 1 1 calc R . .
C37 C 0.2014(11) -0.0128(6) -0.2321(5) 0.101(3) Uani 1 1 d . . .
H37 H 0.1799 -0.0093 -0.2880 0.121 Uiso 1 1 calc R . .
C38 C 0.2044(10) -0.0698(6) -0.1969(5) 0.096(3) Uani 1 1 d . . .
H38 H 0.1783 -0.1069 -0.2276 0.115 Uiso 1 1 calc R . .
C39 C 0.2455(9) -0.0770(5) -0.1146(5) 0.079(3) Uani 1 1 d . . .
H39 H 0.2483 -0.1185 -0.0908 0.095 Uiso 1 1 calc R . .
C40 C 0.2818(7) -0.0223(4) -0.0688(4) 0.0583(18) Uani 1 1 d . . .
C41 C 0.3183(6) -0.0248(3) 0.0203(3) 0.0433(14) Uani 1 1 d . . .
C42 C 0.3163(6) -0.0823(3) 0.0600(4) 0.0478(15) Uani 1 1 d . . .
H42 H 0.3057 -0.1211 0.0300 0.057 Uiso 1 1 calc R . .
C43 C 0.3292(5) -0.0865(3) 0.1428(3) 0.0383(12) Uani 1 1 d . . .
C44 C 0.3056(5) -0.1484(3) 0.1813(4) 0.0443(14) Uani 1 1 d . . .
C45 C 0.3045(7) -0.2084(3) 0.1432(5) 0.064(2) Uani 1 1 d . . .
H45 H 0.3225 -0.2100 0.0909 0.076 Uiso 1 1 calc R . .
C46 C 0.2787(9) -0.2640(4) 0.1784(6) 0.079(3) Uani 1 1 d . . .
H46 H 0.2809 -0.3040 0.1514 0.095 Uiso 1 1 calc R . .
C47 C 0.2496(8) -0.2625(4) 0.2526(8) 0.087(3) Uani 1 1 d . . .
H47 H 0.2290 -0.3015 0.2764 0.105 Uiso 1 1 calc R . .
C48 C 0.2496(8) -0.2051(5) 0.2939(6) 0.076(3) Uani 1 1 d . . .
H48 H 0.2294 -0.2040 0.3457 0.091 Uiso 1 1 calc R . .
C49 C 0.2807(6) -0.1476(4) 0.2562(5) 0.0587(17) Uani 1 1 d . . .
H49 H 0.2841 -0.1079 0.2842 0.070 Uiso 1 1 calc R . .
C50 C 0.5789(6) 0.2221(3) 0.4005(4) 0.0458(14) Uani 1 1 d . . .
H50 H 0.5360 0.1829 0.4039 0.055 Uiso 1 1 calc R . .
C51 C 0.6309(6) 0.2538(4) 0.4698(4) 0.0542(16) Uani 1 1 d . . .
H51 H 0.6233 0.2368 0.5204 0.065 Uiso 1 1 calc R . .
C52 C 0.6938(7) 0.3105(4) 0.4630(5) 0.0635(19) Uani 1 1 d . . .
H52 H 0.7269 0.3333 0.5095 0.076 Uiso 1 1 calc R . .
C53 C 0.7095(7) 0.3344(4) 0.3909(5) 0.0617(19) Uani 1 1 d . . .
H53 H 0.7567 0.3721 0.3881 0.074 Uiso 1 1 calc R . .
C54 C 0.6577(6) 0.3045(3) 0.3228(4) 0.0501(15) Uani 1 1 d . . .
H54 H 0.6673 0.3217 0.2728 0.060 Uiso 1 1 calc R . .
C55 C 0.5894(5) 0.2473(3) 0.3274(4) 0.0404(13) Uani 1 1 d . . .
C56 C 0.5306(5) 0.2130(3) 0.2537(4) 0.0366(13) Uani 1 1 d . . .
C57 C 0.4989(5) 0.2475(3) 0.1832(4) 0.0381(12) Uani 1 1 d . . .
H57 H 0.5038 0.2933 0.1856 0.046 Uiso 1 1 calc R . .
C58 C 0.4608(5) 0.2191(3) 0.1099(3) 0.0340(11) Uani 1 1 d . . .
C59 C 0.4379(5) 0.2602(3) 0.0373(4) 0.0387(12) Uani 1 1 d . . .
C60 C 0.4270(6) 0.3268(3) 0.0396(4) 0.0557(17) Uani 1 1 d . . .
H60 H 0.4341 0.3481 0.0893 0.067 Uiso 1 1 calc R . .
C61 C 0.4054(7) 0.3634(4) -0.0303(5) 0.066(2) Uani 1 1 d . . .
H61 H 0.3951 0.4088 -0.0281 0.079 Uiso 1 1 calc R . .
C62 C 0.3994(7) 0.3329(4) -0.1016(5) 0.0629(19) Uani 1 1 d . . .
H62 H 0.3897 0.3577 -0.1489 0.075 Uiso 1 1 calc R . .
C63 C 0.4074(8) 0.2662(4) -0.1056(4) 0.068(2) Uani 1 1 d . . .
H63 H 0.3994 0.2450 -0.1554 0.082 Uiso 1 1 calc R . .
C64 C 0.4270(7) 0.2314(3) -0.0368(4) 0.0568(18) Uani 1 1 d . . .
H64 H 0.4334 0.1858 -0.0399 0.068 Uiso 1 1 calc R . .
C65 C 0.3198(7) 0.1352(4) 0.5824(4) 0.0628(19) Uani 1 1 d . . .
H65 H 0.2789 0.1004 0.5536 0.075 Uiso 1 1 calc R . .
C66 C 0.3703(9) 0.1259(5) 0.6616(4) 0.076(2) Uani 1 1 d . . .
H66 H 0.3621 0.0854 0.6862 0.092 Uiso 1 1 calc R . .
C67 C 0.4311(8) 0.1746(5) 0.7033(4) 0.074(2) Uani 1 1 d . . .
H67 H 0.4688 0.1674 0.7563 0.088 Uiso 1 1 calc R . .
C68 C 0.4386(7) 0.2346(5) 0.6692(4) 0.067(2) Uani 1 1 d . . .
H68 H 0.4776 0.2693 0.6994 0.081 Uiso 1 1 calc R . .
C69 C 0.3885(7) 0.2438(4) 0.5902(4) 0.0617(19) Uani 1 1 d . . .
H69 H 0.3955 0.2847 0.5664 0.074 Uiso 1 1 calc R . .
C70 C 0.3278(6) 0.1936(4) 0.5453(3) 0.0487(15) Uani 1 1 d . . .
C71 C 0.2772(5) 0.1990(3) 0.4584(3) 0.0414(14) Uani 1 1 d . . .
C72 C 0.2890(5) 0.2565(3) 0.4168(3) 0.0424(13) Uani 1 1 d . . .
H72 H 0.3237 0.2929 0.4456 0.051 Uiso 1 1 calc R . .
C73 C 0.2521(5) 0.2628(3) 0.3347(3) 0.0381(13) Uani 1 1 d . . .
C74 C 0.2809(6) 0.3235(3) 0.2944(3) 0.0417(14) Uani 1 1 d . . .
C75 C 0.2116(6) 0.3391(3) 0.2217(4) 0.0514(15) Uani 1 1 d . . .
H75 H 0.1449 0.3132 0.1999 0.062 Uiso 1 1 calc R . .
C76 C 0.2435(8) 0.3948(4) 0.1814(4) 0.067(2) Uani 1 1 d . . .
H76 H 0.1961 0.4070 0.1326 0.080 Uiso 1 1 calc R . .
C77 C 0.3439(8) 0.4319(3) 0.2126(5) 0.066(2) Uani 1 1 d . . .
H77 H 0.3657 0.4682 0.1840 0.079 Uiso 1 1 calc R . .
C78 C 0.4091(7) 0.4168(3) 0.2822(4) 0.0531(16) Uani 1 1 d . . .
H78 H 0.4760 0.4430 0.3033 0.064 Uiso 1 1 calc R . .
C79 C 0.3800(6) 0.3624(3) 0.3248(3) 0.0452(14) Uani 1 1 d . . .
H79 H 0.4274 0.3519 0.3743 0.054 Uiso 1 1 calc R . .
C80 C 0.0112(6) -0.0207(4) 0.5162(4) 0.0530(16) Uani 1 1 d . . .
H80 H 0.0252 0.0243 0.5126 0.064 Uiso 1 1 calc R . .
C81 C -0.0248(7) -0.0455(4) 0.5848(4) 0.064(2) Uani 1 1 d . . .
H81 H -0.0357 -0.0173 0.6268 0.077 Uiso 1 1 calc R . .
C82 C -0.0441(7) -0.1099(4) 0.5912(5) 0.067(2) Uani 1 1 d . . .
H82 H -0.0694 -0.1268 0.6375 0.080 Uiso 1 1 calc R . .
C83 C -0.0271(8) -0.1505(4) 0.5304(5) 0.072(2) Uani 1 1 d . . .
H83 H -0.0383 -0.1957 0.5355 0.087 Uiso 1 1 calc R . .
C84 C 0.0067(6) -0.1256(4) 0.4610(4) 0.0539(17) Uani 1 1 d . . .
H84 H 0.0161 -0.1537 0.4185 0.065 Uiso 1 1 calc R . .
C85 C 0.0266(6) -0.0596(3) 0.4546(4) 0.0467(15) Uani 1 1 d . . .
C86 C 0.0542(5) -0.0290(3) 0.3791(4) 0.0416(13) Uani 1 1 d . . .
C87 C 0.0371(6) -0.0636(3) 0.3084(4) 0.0458(14) Uani 1 1 d . . .
H87 H 0.0245 -0.1088 0.3108 0.055 Uiso 1 1 calc R . .
C88 C 0.0375(5) -0.0357(3) 0.2345(4) 0.0379(13) Uani 1 1 d . . .
C89 C 0.0058(5) -0.0750(3) 0.1614(4) 0.0453(14) Uani 1 1 d . . .
C90 C -0.0638(7) -0.1305(4) 0.1569(5) 0.0622(19) Uani 1 1 d . . .
H90 H -0.0911 -0.1464 0.2031 0.075 Uiso 1 1 calc R . .
C91 C -0.0938(7) -0.1629(4) 0.0865(6) 0.075(2) Uani 1 1 d . . .
H91 H -0.1419 -0.2007 0.0848 0.090 Uiso 1 1 calc R . .
C92 C -0.0567(7) -0.1423(4) 0.0196(5) 0.067(2) Uani 1 1 d . . .
H92 H -0.0764 -0.1659 -0.0283 0.080 Uiso 1 1 calc R . .
C93 C 0.0088(7) -0.0879(4) 0.0220(4) 0.0604(18) Uani 1 1 d . . .
H93 H 0.0339 -0.0727 -0.0251 0.072 Uiso 1 1 calc R . .
C94 C 0.0406(6) -0.0533(4) 0.0916(4) 0.0514(16) Uani 1 1 d . . .
H94 H 0.0861 -0.0147 0.0916 0.062 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
Eu1 O5 2.357(4) . ?
Eu1 O8 2.362(4) . ?
Eu1 O7 2.363(4) . ?
Eu1 O6 2.368(4) . ?
Eu1 O3 2.380(3) . ?
Eu1 O1 2.442(3) . ?
Eu1 N1 2.519(4) . ?
Eu1 N2 2.755(4) . ?
Eu1 Eu2 3.9430(4) . ?
Eu2 O9 2.330(4) . ?
Eu2 O11 2.351(4) . ?
Eu2 O12 2.356(4) . ?
Eu2 O10 2.367(4) . ?
Eu2 O1 2.382(3) . ?
Eu2 O3 2.444(3) . ?
Eu2 N3 2.523(5) . ?
Eu2 N4 2.708(4) . ?
O1 C2 1.340(6) . ?
O2 C14 1.369(6) . ?
O2 C17 1.434(8) . ?
O3 C19 1.326(6) . ?
O4 C31 1.368(7) . ?
O4 C34 1.427(9) . ?
O5 C41 1.263(8) . ?
O6 C43 1.264(7) . ?
O7 C56 1.277(7) . ?
O8 C58 1.266(7) . ?
O9 C71 1.262(8) . ?
O10 C73 1.247(7) . ?
O11 C86 1.281(8) . ?
O12 C88 1.261(7) . ?
N1 C9 1.334(7) . ?
N1 C1 1.351(7) . ?
N2 C10 1.286(7) . ?
N2 C11 1.411(7) . ?
N3 C26 1.332(7) . ?
N3 C18 1.349(7) . ?
N4 C27 1.261(8) . ?
N4 C28 1.432(7) . ?
C1 C6 1.428(8) . ?
C1 C2 1.446(8) . ?
C2 C3 1.366(8) . ?
C3 C4 1.404(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(9) . ?
C7 C8 1.352(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.450(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(8) . ?
C11 C16 1.406(8) . ?
C12 C13 1.390(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.415(8) . ?
C18 C19 1.435(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(9) . ?
C24 C25 1.354(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.471(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.392(9) . ?
C28 C29 1.393(9) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(9) . ?
C32 C33 1.406(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.367(11) . ?
C35 C36 1.391(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.354(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.325(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.514(9) . ?
C41 C42 1.374(9) . ?
C42 C43 1.404(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.486(9) . ?
C44 C49 1.355(10) . ?
C44 C45 1.401(10) . ?
C45 C46 1.353(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.362(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.423(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.379(9) . ?
C50 C51 1.399(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.365(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.507(8) . ?
C56 C57 1.398(9) . ?
C57 C58 1.390(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.494(8) . ?
C59 C60 1.388(9) . ?
C59 C64 1.389(9) . ?
C60 C61 1.404(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.365(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.377(10) . ?
C65 C66 1.396(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.357(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.510(8) . ?
C71 C72 1.404(9) . ?
C72 C73 1.407(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.494(9) . ?
C74 C75 1.396(9) . ?
C74 C79 1.407(9) . ?
C75 C76 1.420(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.400(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.333(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.409(9) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C85 1.360(10) . ?
C80 C81 1.398(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.359(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.375(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.402(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.516(8) . ?
C86 C87 1.393(9) . ?
C87 C88 1.390(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.487(9) . ?
C89 C90 1.387(10) . ?
C89 C94 1.389(10) . ?
C90 C91 1.374(11) . ?
C90 H90 0.9500 . ?
C91 C92 1.349(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.344(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O8 78.58(14) . . ?
O5 Eu1 O7 148.62(14) . . ?
O8 Eu1 O7 70.85(13) . . ?
O5 Eu1 O6 69.31(14) . . ?
O8 Eu1 O6 147.47(13) . . ?
O7 Eu1 O6 139.78(13) . . ?
O5 Eu1 O3 87.50(13) . . ?
O8 Eu1 O3 84.29(12) . . ?
O7 Eu1 O3 96.19(13) . . ?
O6 Eu1 O3 99.08(14) . . ?
O5 Eu1 O1 133.69(13) . . ?
O8 Eu1 O1 135.38(13) . . ?
O7 Eu1 O1 75.98(13) . . ?
O6 Eu1 O1 74.60(14) . . ?
O3 Eu1 O1 70.37(11) . . ?
O5 Eu1 N1 121.64(15) . . ?
O8 Eu1 N1 128.96(14) . . ?
O7 Eu1 N1 75.25(15) . . ?
O6 Eu1 N1 68.21(14) . . ?
O3 Eu1 N1 136.96(13) . . ?
O1 Eu1 N1 66.62(13) . . ?
O5 Eu1 N2 79.40(13) . . ?
O8 Eu1 N2 78.50(13) . . ?
O7 Eu1 N2 87.60(13) . . ?
O6 Eu1 N2 90.31(14) . . ?
O3 Eu1 N2 160.09(12) . . ?
O1 Eu1 N2 129.35(12) . . ?
N1 Eu1 N2 62.89(14) . . ?
O5 Eu1 Eu2 114.14(10) . . ?
O8 Eu1 Eu2 111.99(9) . . ?
O7 Eu1 Eu2 84.53(9) . . ?
O6 Eu1 Eu2 86.61(10) . . ?
O3 Eu1 Eu2 35.71(8) . . ?
O1 Eu1 Eu2 34.67(8) . . ?
N1 Eu1 Eu2 101.29(11) . . ?
N2 Eu1 Eu2 163.77(9) . . ?
O9 Eu2 O11 78.11(15) . . ?
O9 Eu2 O12 147.93(15) . . ?
O11 Eu2 O12 70.89(14) . . ?
O9 Eu2 O10 70.72(14) . . ?
O11 Eu2 O10 144.03(14) . . ?
O12 Eu2 O10 141.27(14) . . ?
O9 Eu2 O1 82.99(13) . . ?
O11 Eu2 O1 90.96(13) . . ?
O12 Eu2 O1 89.40(14) . . ?
O10 Eu2 O1 102.37(14) . . ?
O9 Eu2 O3 131.13(13) . . ?
O11 Eu2 O3 139.85(14) . . ?
O12 Eu2 O3 73.65(14) . . ?
O10 Eu2 O3 75.94(13) . . ?
O1 Eu2 O3 70.31(11) . . ?
O9 Eu2 N3 131.33(17) . . ?
O11 Eu2 N3 119.21(15) . . ?
O12 Eu2 N3 73.45(16) . . ?
O10 Eu2 N3 72.59(15) . . ?
O1 Eu2 N3 135.95(14) . . ?
O3 Eu2 N3 66.01(13) . . ?
O9 Eu2 N4 84.92(15) . . ?
O11 Eu2 N4 71.96(15) . . ?
O12 Eu2 N4 93.01(15) . . ?
O10 Eu2 N4 87.54(16) . . ?
O1 Eu2 N4 160.82(13) . . ?
O3 Eu2 N4 128.54(13) . . ?
N3 Eu2 N4 62.55(15) . . ?
O9 Eu2 Eu1 109.06(10) . . ?
O11 Eu2 Eu1 119.34(10) . . ?
O12 Eu2 Eu1 80.20(10) . . ?
O10 Eu2 Eu1 88.21(10) . . ?
O1 Eu2 Eu1 35.68(8) . . ?
O3 Eu2 Eu1 34.65(8) . . ?
N3 Eu2 Eu1 100.55(11) . . ?
N4 Eu2 Eu1 163.07(11) . . ?
C2 O1 Eu2 130.7(3) . . ?
C2 O1 Eu1 119.3(3) . . ?
Eu2 O1 Eu1 109.66(13) . . ?
C14 O2 C17 117.7(5) . . ?
C19 O3 Eu1 130.5(3) . . ?
C19 O3 Eu2 119.7(3) . . ?
Eu1 O3 Eu2 109.64(13) . . ?
C31 O4 C34 116.7(5) . . ?
C41 O5 Eu1 139.2(4) . . ?
C43 O6 Eu1 139.2(4) . . ?
C56 O7 Eu1 135.0(4) . . ?
C58 O8 Eu1 134.7(3) . . ?
C71 O9 Eu2 139.4(4) . . ?
C73 O10 Eu2 137.8(4) . . ?
C86 O11 Eu2 136.9(4) . . ?
C88 O12 Eu2 137.0(4) . . ?
C9 N1 C1 119.3(5) . . ?
C9 N1 Eu1 123.2(4) . . ?
C1 N1 Eu1 116.8(3) . . ?
C10 N2 C11 117.2(5) . . ?
C10 N2 Eu1 113.1(3) . . ?
C11 N2 Eu1 129.5(3) . . ?
C26 N3 C18 119.5(5) . . ?
C26 N3 Eu2 123.0(4) . . ?
C18 N3 Eu2 117.5(3) . . ?
C27 N4 C28 116.0(5) . . ?
C27 N4 Eu2 116.2(4) . . ?
C28 N4 Eu2 126.6(4) . . ?
N1 C1 C6 122.1(5) . . ?
N1 C1 C2 117.8(5) . . ?
C6 C1 C2 120.1(5) . . ?
O1 C2 C3 124.0(5) . . ?
O1 C2 C1 118.9(5) . . ?
C3 C2 C1 117.1(5) . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 123.7(5) . . ?
C5 C6 C1 119.7(6) . . ?
C7 C6 C1 116.5(5) . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 121.9(5) . . ?
N1 C9 C10 116.6(5) . . ?
C8 C9 C10 121.5(5) . . ?
N2 C10 C9 123.4(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C12 C11 C16 117.4(5) . . ?
C12 C11 N2 123.8(5) . . ?
C16 C11 N2 118.8(5) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O2 C14 C15 116.3(5) . . ?
O2 C14 C13 123.9(5) . . ?
C15 C14 C13 119.8(5) . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C23 122.3(5) . . ?
N3 C18 C19 117.0(5) . . ?
C23 C18 C19 120.7(5) . . ?
O3 C19 C20 123.6(5) . . ?
O3 C19 C18 119.8(5) . . ?
C20 C19 C18 116.6(5) . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 122.2(6) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C18 120.1(5) . . ?
C22 C23 C24 123.4(6) . . ?
C18 C23 C24 116.5(6) . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N3 C26 C25 122.2(6) . . ?
N3 C26 C27 116.5(5) . . ?
C25 C26 C27 121.4(6) . . ?
N4 C27 C26 121.0(5) . . ?
N4 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C33 C28 C29 119.3(6) . . ?
C33 C28 N4 121.1(6) . . ?
C29 C28 N4 119.6(5) . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 O4 124.5(6) . . ?
C32 C31 C30 120.1(6) . . ?
O4 C31 C30 115.3(6) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.9(6) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 121.2(8) . . ?
C40 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 121.5(10) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 118.8(8) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 121.7(10) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 119.5(9) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C35 C40 C39 117.0(7) . . ?
C35 C40 C41 119.5(6) . . ?
C39 C40 C41 123.0(7) . . ?
O5 C41 C42 124.4(6) . . ?
O5 C41 C40 115.2(6) . . ?
C42 C41 C40 120.2(6) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
O6 C43 C42 123.3(6) . . ?
O6 C43 C44 116.4(5) . . ?
C42 C43 C44 120.3(6) . . ?
C49 C44 C45 117.6(7) . . ?
C49 C44 C43 119.2(6) . . ?
C45 C44 C43 123.2(6) . . ?
C46 C45 C44 122.3(9) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 119.7(9) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 121.0(8) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C49 117.9(9) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C44 C49 C48 121.4(8) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C55 C50 C51 120.5(7) . . ?
C55 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.4(7) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C53 C52 C51 121.7(7) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 120.5(7) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.5(7) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 119.4(6) . . ?
C50 C55 C56 119.5(6) . . ?
C54 C55 C56 121.1(6) . . ?
O7 C56 C57 124.3(5) . . ?
O7 C56 C55 115.8(5) . . ?
C57 C56 C55 119.9(5) . . ?
C58 C57 C56 124.1(6) . . ?
C58 C57 H57 118.0 . . ?
C56 C57 H57 118.0 . . ?
O8 C58 C57 123.7(5) . . ?
O8 C58 C59 116.4(5) . . ?
C57 C58 C59 119.8(5) . . ?
C60 C59 C64 117.2(6) . . ?
C60 C59 C58 123.2(5) . . ?
C64 C59 C58 119.6(5) . . ?
C59 C60 C61 121.1(7) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 119.4(7) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 120.6(7) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.0(7) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C59 122.6(7) . . ?
C63 C64 H64 118.7 . . ?
C59 C64 H64 118.7 . . ?
C70 C65 C66 121.6(8) . . ?
C70 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.4(7) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C69 119.4(8) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C68 C69 C70 121.2(8) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C65 C70 C69 117.3(6) . . ?
C65 C70 C71 118.6(6) . . ?
C69 C70 C71 124.0(6) . . ?
O9 C71 C72 123.8(5) . . ?
O9 C71 C70 115.4(6) . . ?
C72 C71 C70 120.7(6) . . ?
C71 C72 C73 123.2(6) . . ?
C71 C72 H72 118.4 . . ?
C73 C72 H72 118.4 . . ?
O10 C73 C72 123.9(6) . . ?
O10 C73 C74 116.9(5) . . ?
C72 C73 C74 119.2(6) . . ?
C75 C74 C79 119.6(6) . . ?
C75 C74 C73 118.4(6) . . ?
C79 C74 C73 121.9(5) . . ?
C74 C75 C76 118.3(7) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C77 C76 C75 120.7(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C78 C77 C76 120.5(7) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C74 C79 C78 120.1(6) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C85 C80 C81 121.5(7) . . ?
C85 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C82 C81 C80 119.9(8) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 119.8(7) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C82 C83 C84 120.3(7) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 119.8(7) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C80 C85 C84 118.6(6) . . ?
C80 C85 C86 118.8(6) . . ?
C84 C85 C86 122.4(6) . . ?
O11 C86 C87 124.1(5) . . ?
O11 C86 C85 115.4(5) . . ?
C87 C86 C85 120.5(6) . . ?
C88 C87 C86 123.9(6) . . ?
C88 C87 H87 118.1 . . ?
C86 C87 H87 118.1 . . ?
O12 C88 C87 124.0(6) . . ?
O12 C88 C89 115.8(5) . . ?
C87 C88 C89 120.2(6) . . ?
C90 C89 C94 117.1(7) . . ?
C90 C89 C88 123.9(6) . . ?
C94 C89 C88 118.9(6) . . ?
C91 C90 C89 120.7(8) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C92 C91 C90 121.7(8) . . ?
C92 C91 H91 119.2 . . ?
C90 C91 H91 119.2 . . ?
C93 C92 C91 118.7(7) . . ?
C93 C92 H92 120.6 . . ?
C91 C92 H92 120.6 . . ?
C92 C93 C94 121.6(8) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 H93 119.2 . . ?
C93 C94 C89 120.1(7) . . ?
C93 C94 H94 119.9 . . ?
C89 C94 H94 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Eu1 Eu2 O9 178.44(18) . . . . ?
O8 Eu1 Eu2 O9 -94.60(15) . . . . ?
O7 Eu1 Eu2 O9 -27.81(15) . . . . ?
O6 Eu1 Eu2 O9 112.92(15) . . . . ?
O3 Eu1 Eu2 O9 -136.4(2) . . . . ?
O1 Eu1 Eu2 O9 45.4(2) . . . . ?
N1 Eu1 Eu2 O9 45.94(16) . . . . ?
N2 Eu1 Eu2 O9 33.5(4) . . . . ?
O5 Eu1 Eu2 O11 91.64(16) . . . . ?
O8 Eu1 Eu2 O11 178.60(16) . . . . ?
O7 Eu1 Eu2 O11 -114.61(15) . . . . ?
O6 Eu1 Eu2 O11 26.12(14) . . . . ?
O3 Eu1 Eu2 O11 136.8(2) . . . . ?
O1 Eu1 Eu2 O11 -41.42(19) . . . . ?
N1 Eu1 Eu2 O11 -40.86(16) . . . . ?
N2 Eu1 Eu2 O11 -53.3(4) . . . . ?
O5 Eu1 Eu2 O12 30.21(16) . . . . ?
O8 Eu1 Eu2 O12 117.18(14) . . . . ?
O7 Eu1 Eu2 O12 -176.03(16) . . . . ?
O6 Eu1 Eu2 O12 -35.31(14) . . . . ?
O3 Eu1 Eu2 O12 75.4(2) . . . . ?
O1 Eu1 Eu2 O12 -102.8(2) . . . . ?
N1 Eu1 Eu2 O12 -102.29(15) . . . . ?
N2 Eu1 Eu2 O12 -114.7(4) . . . . ?
O5 Eu1 Eu2 O10 -112.67(15) . . . . ?
O8 Eu1 Eu2 O10 -25.71(13) . . . . ?
O7 Eu1 Eu2 O10 41.08(13) . . . . ?
O6 Eu1 Eu2 O10 -178.19(14) . . . . ?
O3 Eu1 Eu2 O10 -67.51(19) . . . . ?
O1 Eu1 Eu2 O10 114.26(18) . . . . ?
N1 Eu1 Eu2 O10 114.82(14) . . . . ?
N2 Eu1 Eu2 O10 102.4(4) . . . . ?
O5 Eu1 Eu2 O1 133.1(2) . . . . ?
O8 Eu1 Eu2 O1 -139.98(19) . . . . ?
O7 Eu1 Eu2 O1 -73.18(19) . . . . ?
O6 Eu1 Eu2 O1 67.54(18) . . . . ?
O3 Eu1 Eu2 O1 178.2(3) . . . . ?
N1 Eu1 Eu2 O1 0.56(19) . . . . ?
N2 Eu1 Eu2 O1 -11.8(4) . . . . ?
O5 Eu1 Eu2 O3 -45.2(2) . . . . ?
O8 Eu1 Eu2 O3 41.80(19) . . . . ?
O7 Eu1 Eu2 O3 108.59(19) . . . . ?
O6 Eu1 Eu2 O3 -110.68(19) . . . . ?
O1 Eu1 Eu2 O3 -178.2(3) . . . . ?
N1 Eu1 Eu2 O3 -177.7(2) . . . . ?
N2 Eu1 Eu2 O3 169.9(4) . . . . ?
O5 Eu1 Eu2 N3 -40.75(17) . . . . ?
O8 Eu1 Eu2 N3 46.21(16) . . . . ?
O7 Eu1 Eu2 N3 113.01(15) . . . . ?
O6 Eu1 Eu2 N3 -106.27(16) . . . . ?
O3 Eu1 Eu2 N3 4.4(2) . . . . ?
O1 Eu1 Eu2 N3 -173.8(2) . . . . ?
N1 Eu1 Eu2 N3 -173.25(18) . . . . ?
N2 Eu1 Eu2 N3 174.4(4) . . . . ?
O5 Eu1 Eu2 N4 -37.2(4) . . . . ?
O8 Eu1 Eu2 N4 49.8(4) . . . . ?
O7 Eu1 Eu2 N4 116.6(4) . . . . ?
O6 Eu1 Eu2 N4 -102.7(4) . . . . ?
O3 Eu1 Eu2 N4 8.0(4) . . . . ?
O1 Eu1 Eu2 N4 -170.2(5) . . . . ?
N1 Eu1 Eu2 N4 -169.7(4) . . . . ?
N2 Eu1 Eu2 N4 178.0(6) . . . . ?
O9 Eu2 O1 C2 49.6(4) . . . . ?
O11 Eu2 O1 C2 -28.3(4) . . . . ?
O12 Eu2 O1 C2 -99.2(4) . . . . ?
O10 Eu2 O1 C2 118.0(4) . . . . ?
O3 Eu2 O1 C2 -172.0(4) . . . . ?
N3 Eu2 O1 C2 -164.3(4) . . . . ?
N4 Eu2 O1 C2 -1.8(7) . . . . ?
Eu1 Eu2 O1 C2 -173.1(5) . . . . ?
O9 Eu2 O1 Eu1 -137.33(18) . . . . ?
O11 Eu2 O1 Eu1 144.77(16) . . . . ?
O12 Eu2 O1 Eu1 73.90(17) . . . . ?
O10 Eu2 O1 Eu1 -68.89(17) . . . . ?
O3 Eu2 O1 Eu1 1.07(16) . . . . ?
N3 Eu2 O1 Eu1 8.8(3) . . . . ?
N4 Eu2 O1 Eu1 171.3(4) . . . . ?
O5 Eu1 O1 C2 106.8(4) . . . . ?
O8 Eu1 O1 C2 -127.9(4) . . . . ?
O7 Eu1 O1 C2 -85.1(4) . . . . ?
O6 Eu1 O1 C2 67.1(4) . . . . ?
O3 Eu1 O1 C2 172.9(4) . . . . ?
N1 Eu1 O1 C2 -5.4(3) . . . . ?
N2 Eu1 O1 C2 -10.2(4) . . . . ?
Eu2 Eu1 O1 C2 174.0(4) . . . . ?
O5 Eu1 O1 Eu2 -67.2(2) . . . . ?
O8 Eu1 O1 Eu2 58.1(2) . . . . ?
O7 Eu1 O1 Eu2 100.85(17) . . . . ?
O6 Eu1 O1 Eu2 -106.88(17) . . . . ?
O3 Eu1 O1 Eu2 -1.10(16) . . . . ?
N1 Eu1 O1 Eu2 -179.4(2) . . . . ?
N2 Eu1 O1 Eu2 175.75(14) . . . . ?
O5 Eu1 O3 C19 -35.8(5) . . . . ?
O8 Eu1 O3 C19 43.0(5) . . . . ?
O7 Eu1 O3 C19 113.0(5) . . . . ?
O6 Eu1 O3 C19 -104.4(5) . . . . ?
O1 Eu1 O3 C19 -174.3(5) . . . . ?
N1 Eu1 O3 C19 -172.0(4) . . . . ?
N2 Eu1 O3 C19 12.8(7) . . . . ?
Eu2 Eu1 O3 C19 -175.4(6) . . . . ?
O5 Eu1 O3 Eu2 139.63(17) . . . . ?
O8 Eu1 O3 Eu2 -141.60(17) . . . . ?
O7 Eu1 O3 Eu2 -71.63(17) . . . . ?
O6 Eu1 O3 Eu2 71.04(17) . . . . ?
O1 Eu1 O3 Eu2 1.07(16) . . . . ?
N1 Eu1 O3 Eu2 3.4(3) . . . . ?
N2 Eu1 O3 Eu2 -171.8(3) . . . . ?
O9 Eu2 O3 C19 -124.1(4) . . . . ?
O11 Eu2 O3 C19 108.2(4) . . . . ?
O12 Eu2 O3 C19 79.5(4) . . . . ?
O10 Eu2 O3 C19 -76.2(4) . . . . ?
O1 Eu2 O3 C19 174.9(4) . . . . ?
N3 Eu2 O3 C19 0.7(4) . . . . ?
N4 Eu2 O3 C19 -1.0(5) . . . . ?
Eu1 Eu2 O3 C19 176.0(5) . . . . ?
O9 Eu2 O3 Eu1 59.9(2) . . . . ?
O11 Eu2 O3 Eu1 -67.7(2) . . . . ?
O12 Eu2 O3 Eu1 -96.46(18) . . . . ?
O10 Eu2 O3 Eu1 107.82(17) . . . . ?
O1 Eu2 O3 Eu1 -1.10(16) . . . . ?
N3 Eu2 O3 Eu1 -175.2(2) . . . . ?
N4 Eu2 O3 Eu1 -177.03(16) . . . . ?
O8 Eu1 O5 C41 163.6(6) . . . . ?
O7 Eu1 O5 C41 150.5(5) . . . . ?
O6 Eu1 O5 C41 -11.0(6) . . . . ?
O3 Eu1 O5 C41 -111.7(6) . . . . ?
O1 Eu1 O5 C41 -52.1(7) . . . . ?
N1 Eu1 O5 C41 34.7(6) . . . . ?
N2 Eu1 O5 C41 83.4(6) . . . . ?
Eu2 Eu1 O5 C41 -87.2(6) . . . . ?
O5 Eu1 O6 C43 11.9(5) . . . . ?
O8 Eu1 O6 C43 2.1(7) . . . . ?
O7 Eu1 O6 C43 -153.3(5) . . . . ?
O3 Eu1 O6 C43 95.8(6) . . . . ?
O1 Eu1 O6 C43 162.4(6) . . . . ?
N1 Eu1 O6 C43 -127.1(6) . . . . ?
N2 Eu1 O6 C43 -66.6(6) . . . . ?
Eu2 Eu1 O6 C43 129.3(6) . . . . ?
O5 Eu1 O7 C56 36.5(6) . . . . ?
O8 Eu1 O7 C56 22.9(5) . . . . ?
O6 Eu1 O7 C56 -170.8(5) . . . . ?
O3 Eu1 O7 C56 -58.9(5) . . . . ?
O1 Eu1 O7 C56 -126.8(5) . . . . ?
N1 Eu1 O7 C56 164.1(5) . . . . ?
N2 Eu1 O7 C56 101.5(5) . . . . ?
Eu2 Eu1 O7 C56 -92.7(5) . . . . ?
O5 Eu1 O8 C58 157.7(5) . . . . ?
O7 Eu1 O8 C58 -29.5(5) . . . . ?
O6 Eu1 O8 C58 167.0(4) . . . . ?
O3 Eu1 O8 C58 69.1(5) . . . . ?
O1 Eu1 O8 C58 14.7(5) . . . . ?
N1 Eu1 O8 C58 -80.6(5) . . . . ?
N2 Eu1 O8 C58 -120.9(5) . . . . ?
Eu2 Eu1 O8 C58 46.1(5) . . . . ?
O11 Eu2 O9 C71 -166.3(6) . . . . ?
O12 Eu2 O9 C71 178.8(5) . . . . ?
O10 Eu2 O9 C71 -4.5(6) . . . . ?
O1 Eu2 O9 C71 101.3(6) . . . . ?
O3 Eu2 O9 C71 45.2(6) . . . . ?
N3 Eu2 O9 C71 -47.6(6) . . . . ?
N4 Eu2 O9 C71 -93.7(6) . . . . ?
Eu1 Eu2 O9 C71 76.6(6) . . . . ?
O9 Eu2 O10 C73 11.8(5) . . . . ?
O11 Eu2 O10 C73 43.2(7) . . . . ?
O12 Eu2 O10 C73 -171.0(5) . . . . ?
O1 Eu2 O10 C73 -66.2(6) . . . . ?
O3 Eu2 O10 C73 -131.9(6) . . . . ?
N3 Eu2 O10 C73 159.2(6) . . . . ?
N4 Eu2 O10 C73 97.2(6) . . . . ?
Eu1 Eu2 O10 C73 -99.2(5) . . . . ?
O9 Eu2 O11 C86 -158.0(5) . . . . ?
O12 Eu2 O11 C86 13.7(5) . . . . ?
O10 Eu2 O11 C86 171.8(5) . . . . ?
O1 Eu2 O11 C86 -75.3(5) . . . . ?
O3 Eu2 O11 C86 -15.5(6) . . . . ?
N3 Eu2 O11 C86 71.1(5) . . . . ?
N4 Eu2 O11 C86 113.5(5) . . . . ?
Eu1 Eu2 O11 C86 -52.6(5) . . . . ?
O9 Eu2 O12 C88 -4.0(7) . . . . ?
O11 Eu2 O12 C88 -19.5(5) . . . . ?
O10 Eu2 O12 C88 -179.1(5) . . . . ?
O1 Eu2 O12 C88 71.7(5) . . . . ?
O3 Eu2 O12 C88 141.3(5) . . . . ?
N3 Eu2 O12 C88 -149.5(5) . . . . ?
N4 Eu2 O12 C88 -89.3(5) . . . . ?
Eu1 Eu2 O12 C88 106.4(5) . . . . ?
O5 Eu1 N1 C9 47.9(5) . . . . ?
O8 Eu1 N1 C9 -53.6(5) . . . . ?
O7 Eu1 N1 C9 -103.1(5) . . . . ?
O6 Eu1 N1 C9 94.0(5) . . . . ?
O3 Eu1 N1 C9 173.7(4) . . . . ?
O1 Eu1 N1 C9 176.1(5) . . . . ?
N2 Eu1 N1 C9 -8.1(4) . . . . ?
Eu2 Eu1 N1 C9 175.7(4) . . . . ?
O5 Eu1 N1 C1 -122.4(4) . . . . ?
O8 Eu1 N1 C1 136.1(4) . . . . ?
O7 Eu1 N1 C1 86.5(4) . . . . ?
O6 Eu1 N1 C1 -76.3(4) . . . . ?
O3 Eu1 N1 C1 3.3(5) . . . . ?
O1 Eu1 N1 C1 5.7(4) . . . . ?
N2 Eu1 N1 C1 -178.5(5) . . . . ?
Eu2 Eu1 N1 C1 5.3(4) . . . . ?
O5 Eu1 N2 C10 -127.6(4) . . . . ?
O8 Eu1 N2 C10 152.1(4) . . . . ?
O7 Eu1 N2 C10 81.1(4) . . . . ?
O6 Eu1 N2 C10 -58.7(4) . . . . ?
O3 Eu1 N2 C10 -177.2(4) . . . . ?
O1 Eu1 N2 C10 11.5(5) . . . . ?
N1 Eu1 N2 C10 6.5(4) . . . . ?
Eu2 Eu1 N2 C10 20.2(7) . . . . ?
O5 Eu1 N2 C11 48.5(4) . . . . ?
O8 Eu1 N2 C11 -31.8(4) . . . . ?
O7 Eu1 N2 C11 -102.8(5) . . . . ?
O6 Eu1 N2 C11 117.4(5) . . . . ?
O3 Eu1 N2 C11 -1.2(7) . . . . ?
O1 Eu1 N2 C11 -172.4(4) . . . . ?
N1 Eu1 N2 C11 -177.4(5) . . . . ?
Eu2 Eu1 N2 C11 -163.8(3) . . . . ?
O9 Eu2 N3 C26 -56.3(6) . . . . ?
O11 Eu2 N3 C26 44.0(6) . . . . ?
O12 Eu2 N3 C26 100.1(5) . . . . ?
O10 Eu2 N3 C26 -98.8(5) . . . . ?
O1 Eu2 N3 C26 171.2(5) . . . . ?
O3 Eu2 N3 C26 179.2(6) . . . . ?
N4 Eu2 N3 C26 -2.4(5) . . . . ?
Eu1 Eu2 N3 C26 176.4(5) . . . . ?
O9 Eu2 N3 C18 122.7(4) . . . . ?
O11 Eu2 N3 C18 -137.0(4) . . . . ?
O12 Eu2 N3 C18 -80.9(5) . . . . ?
O10 Eu2 N3 C18 80.2(5) . . . . ?
O1 Eu2 N3 C18 -9.8(6) . . . . ?
O3 Eu2 N3 C18 -1.8(4) . . . . ?
N4 Eu2 N3 C18 176.6(5) . . . . ?
Eu1 Eu2 N3 C18 -4.6(5) . . . . ?
O9 Eu2 N4 C27 149.0(5) . . . . ?
O11 Eu2 N4 C27 -131.8(6) . . . . ?
O12 Eu2 N4 C27 -63.1(5) . . . . ?
O10 Eu2 N4 C27 78.2(5) . . . . ?
O1 Eu2 N4 C27 -159.9(5) . . . . ?
O3 Eu2 N4 C27 8.4(6) . . . . ?
N3 Eu2 N4 C27 6.5(5) . . . . ?
Eu1 Eu2 N4 C27 2.6(9) . . . . ?
O9 Eu2 N4 C28 -44.0(5) . . . . ?
O11 Eu2 N4 C28 35.1(5) . . . . ?
O12 Eu2 N4 C28 103.9(5) . . . . ?
O10 Eu2 N4 C28 -114.9(5) . . . . ?
O1 Eu2 N4 C28 7.1(8) . . . . ?
O3 Eu2 N4 C28 175.3(4) . . . . ?
N3 Eu2 N4 C28 173.5(6) . . . . ?
Eu1 Eu2 N4 C28 169.5(3) . . . . ?
C9 N1 C1 C6 1.3(9) . . . . ?
Eu1 N1 C1 C6 172.0(5) . . . . ?
C9 N1 C1 C2 -176.4(5) . . . . ?
Eu1 N1 C1 C2 -5.7(7) . . . . ?
Eu2 O1 C2 C3 -3.7(8) . . . . ?
Eu1 O1 C2 C3 -176.2(4) . . . . ?
Eu2 O1 C2 C1 177.4(4) . . . . ?
Eu1 O1 C2 C1 4.8(6) . . . . ?
N1 C1 C2 O1 0.8(8) . . . . ?
C6 C1 C2 O1 -177.0(5) . . . . ?
N1 C1 C2 C3 -178.2(5) . . . . ?
C6 C1 C2 C3 4.0(8) . . . . ?
O1 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C3 C4 -2.6(9) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C4 C5 C6 C7 -179.5(7) . . . . ?
C4 C5 C6 C1 2.6(10) . . . . ?
N1 C1 C6 C5 178.2(6) . . . . ?
C2 C1 C6 C5 -4.1(9) . . . . ?
N1 C1 C6 C7 0.2(9) . . . . ?
C2 C1 C6 C7 177.8(6) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
C1 C6 C7 C8 -2.7(10) . . . . ?
C6 C7 C8 C9 3.7(11) . . . . ?
C1 N1 C9 C8 -0.3(9) . . . . ?
Eu1 N1 C9 C8 -170.4(5) . . . . ?
C1 N1 C9 C10 179.1(5) . . . . ?
Eu1 N1 C9 C10 9.0(7) . . . . ?
C7 C8 C9 N1 -2.2(10) . . . . ?
C7 C8 C9 C10 178.4(7) . . . . ?
C11 N2 C10 C9 178.1(6) . . . . ?
Eu1 N2 C10 C9 -5.3(8) . . . . ?
N1 C9 C10 N2 -1.6(9) . . . . ?
C8 C9 C10 N2 177.8(6) . . . . ?
C10 N2 C11 C12 -24.7(9) . . . . ?
Eu1 N2 C11 C12 159.4(5) . . . . ?
C10 N2 C11 C16 155.1(6) . . . . ?
Eu1 N2 C11 C16 -20.8(8) . . . . ?
C16 C11 C12 C13 -3.3(10) . . . . ?
N2 C11 C12 C13 176.6(6) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C17 O2 C14 C15 -171.6(6) . . . . ?
C17 O2 C14 C13 8.5(10) . . . . ?
C12 C13 C14 O2 -178.3(6) . . . . ?
C12 C13 C14 C15 1.8(10) . . . . ?
O2 C14 C15 C16 178.8(7) . . . . ?
C13 C14 C15 C16 -1.2(11) . . . . ?
C14 C15 C16 C11 -1.7(11) . . . . ?
C12 C11 C16 C15 3.8(9) . . . . ?
N2 C11 C16 C15 -176.0(6) . . . . ?
C26 N3 C18 C23 0.1(9) . . . . ?
Eu2 N3 C18 C23 -179.0(5) . . . . ?
C26 N3 C18 C19 -178.2(6) . . . . ?
Eu2 N3 C18 C19 2.7(7) . . . . ?
Eu1 O3 C19 C20 -3.8(8) . . . . ?
Eu2 O3 C19 C20 -178.8(5) . . . . ?
Eu1 O3 C19 C18 175.4(4) . . . . ?
Eu2 O3 C19 C18 0.4(7) . . . . ?
N3 C18 C19 O3 -2.1(9) . . . . ?
C23 C18 C19 O3 179.6(6) . . . . ?
N3 C18 C19 C20 177.1(6) . . . . ?
C23 C18 C19 C20 -1.2(9) . . . . ?
O3 C19 C20 C21 -180.0(6) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C22 1.1(11) . . . . ?
C20 C21 C22 C23 -2.7(11) . . . . ?
C21 C22 C23 C18 2.3(10) . . . . ?
C21 C22 C23 C24 -177.0(7) . . . . ?
N3 C18 C23 C22 -178.5(6) . . . . ?
C19 C18 C23 C22 -0.3(9) . . . . ?
N3 C18 C23 C24 0.7(10) . . . . ?
C19 C18 C23 C24 178.9(6) . . . . ?
C22 C23 C24 C25 177.1(7) . . . . ?
C18 C23 C24 C25 -2.1(11) . . . . ?
C23 C24 C25 C26 2.7(12) . . . . ?
C18 N3 C26 C25 0.5(10) . . . . ?
Eu2 N3 C26 C25 179.5(6) . . . . ?
C18 N3 C26 C27 179.8(6) . . . . ?
Eu2 N3 C26 C27 -1.3(9) . . . . ?
C24 C25 C26 N3 -1.9(12) . . . . ?
C24 C25 C26 C27 178.9(7) . . . . ?
C28 N4 C27 C26 -178.6(6) . . . . ?
Eu2 N4 C27 C26 -10.2(9) . . . . ?
N3 C26 C27 N4 8.1(11) . . . . ?
C25 C26 C27 N4 -172.6(7) . . . . ?
C27 N4 C28 C33 44.3(9) . . . . ?
Eu2 N4 C28 C33 -122.7(6) . . . . ?
C27 N4 C28 C29 -138.0(7) . . . . ?
Eu2 N4 C28 C29 55.0(8) . . . . ?
C33 C28 C29 C30 -1.1(10) . . . . ?
N4 C28 C29 C30 -178.9(7) . . . . ?
C28 C29 C30 C31 0.7(11) . . . . ?
C34 O4 C31 C32 -4.3(11) . . . . ?
C34 O4 C31 C30 178.8(8) . . . . ?
C29 C30 C31 C32 1.2(12) . . . . ?
C29 C30 C31 O4 178.2(7) . . . . ?
O4 C31 C32 C33 -179.4(7) . . . . ?
C30 C31 C32 C33 -2.7(11) . . . . ?
C29 C28 C33 C32 -0.4(10) . . . . ?
N4 C28 C33 C32 177.3(6) . . . . ?
C31 C32 C33 C28 2.3(11) . . . . ?
C40 C35 C36 C37 0.9(16) . . . . ?
C35 C36 C37 C38 4.2(18) . . . . ?
C36 C37 C38 C39 -5.2(19) . . . . ?
C37 C38 C39 C40 1.3(17) . . . . ?
C36 C35 C40 C39 -4.7(13) . . . . ?
C36 C35 C40 C41 -176.8(8) . . . . ?
C38 C39 C40 C35 3.7(13) . . . . ?
C38 C39 C40 C41 175.5(8) . . . . ?
Eu1 O5 C41 C42 5.3(10) . . . . ?
Eu1 O5 C41 C40 -178.3(4) . . . . ?
C35 C40 C41 O5 -5.4(10) . . . . ?
C39 C40 C41 O5 -176.9(7) . . . . ?
C35 C40 C41 C42 171.3(7) . . . . ?
C39 C40 C41 C42 -0.3(11) . . . . ?
O5 C41 C42 C43 7.3(10) . . . . ?
C40 C41 C42 C43 -169.0(6) . . . . ?
Eu1 O6 C43 C42 -7.1(9) . . . . ?
Eu1 O6 C43 C44 176.8(4) . . . . ?
C41 C42 C43 O6 -6.5(10) . . . . ?
C41 C42 C43 C44 169.6(6) . . . . ?
O6 C43 C44 C49 17.1(8) . . . . ?
C42 C43 C44 C49 -159.1(6) . . . . ?
O6 C43 C44 C45 -164.6(6) . . . . ?
C42 C43 C44 C45 19.1(9) . . . . ?
C49 C44 C45 C46 0.6(11) . . . . ?
C43 C44 C45 C46 -177.7(7) . . . . ?
C44 C45 C46 C47 1.7(13) . . . . ?
C45 C46 C47 C48 -2.0(14) . . . . ?
C46 C47 C48 C49 0.1(13) . . . . ?
C45 C44 C49 C48 -2.6(10) . . . . ?
C43 C44 C49 C48 175.8(6) . . . . ?
C47 C48 C49 C44 2.3(11) . . . . ?
C55 C50 C51 C52 -0.6(10) . . . . ?
C50 C51 C52 C53 -2.4(11) . . . . ?
C51 C52 C53 C54 3.4(12) . . . . ?
C52 C53 C54 C55 -1.4(11) . . . . ?
C51 C50 C55 C54 2.5(9) . . . . ?
C51 C50 C55 C56 -178.8(6) . . . . ?
C53 C54 C55 C50 -1.6(9) . . . . ?
C53 C54 C55 C56 179.8(6) . . . . ?
Eu1 O7 C56 C57 -12.6(9) . . . . ?
Eu1 O7 C56 C55 169.3(3) . . . . ?
C50 C55 C56 O7 -26.7(8) . . . . ?
C54 C55 C56 O7 151.9(6) . . . . ?
C50 C55 C56 C57 155.1(6) . . . . ?
C54 C55 C56 C57 -26.3(8) . . . . ?
O7 C56 C57 C58 -7.8(9) . . . . ?
C55 C56 C57 C58 170.2(5) . . . . ?
Eu1 O8 C58 C57 25.3(8) . . . . ?
Eu1 O8 C58 C59 -157.5(3) . . . . ?
C56 C57 C58 O8 1.7(9) . . . . ?
C56 C57 C58 C59 -175.4(5) . . . . ?
O8 C58 C59 C60 168.1(6) . . . . ?
C57 C58 C59 C60 -14.6(8) . . . . ?
O8 C58 C59 C64 -12.0(8) . . . . ?
C57 C58 C59 C64 165.3(6) . . . . ?
C64 C59 C60 C61 0.1(10) . . . . ?
C58 C59 C60 C61 -180.0(6) . . . . ?
C59 C60 C61 C62 -2.3(12) . . . . ?
C60 C61 C62 C63 3.7(12) . . . . ?
C61 C62 C63 C64 -3.0(13) . . . . ?
C62 C63 C64 C59 0.8(13) . . . . ?
C60 C59 C64 C63 0.6(11) . . . . ?
C58 C59 C64 C63 -179.3(7) . . . . ?
C70 C65 C66 C67 -1.3(13) . . . . ?
C65 C66 C67 C68 3.1(14) . . . . ?
C66 C67 C68 C69 -3.3(14) . . . . ?
C67 C68 C69 C70 1.7(13) . . . . ?
C66 C65 C70 C69 -0.3(12) . . . . ?
C66 C65 C70 C71 176.6(7) . . . . ?
C68 C69 C70 C65 0.1(12) . . . . ?
C68 C69 C70 C71 -176.6(7) . . . . ?
Eu2 O9 C71 C72 1.8(10) . . . . ?
Eu2 O9 C71 C70 -174.5(4) . . . . ?
C65 C70 C71 O9 -0.1(9) . . . . ?
C69 C70 C71 O9 176.5(6) . . . . ?
C65 C70 C71 C72 -176.5(6) . . . . ?
C69 C70 C71 C72 0.1(10) . . . . ?
O9 C71 C72 C73 -1.2(10) . . . . ?
C70 C71 C72 C73 175.0(6) . . . . ?
Eu2 O10 C73 C72 -15.7(9) . . . . ?
Eu2 O10 C73 C74 165.1(4) . . . . ?
C71 C72 C73 O10 7.7(9) . . . . ?
C71 C72 C73 C74 -173.1(6) . . . . ?
O10 C73 C74 C75 20.9(8) . . . . ?
C72 C73 C74 C75 -158.3(6) . . . . ?
O10 C73 C74 C79 -154.7(6) . . . . ?
C72 C73 C74 C79 26.1(8) . . . . ?
C79 C74 C75 C76 -0.7(9) . . . . ?
C73 C74 C75 C76 -176.5(6) . . . . ?
C74 C75 C76 C77 1.8(11) . . . . ?
C75 C76 C77 C78 -2.2(12) . . . . ?
C76 C77 C78 C79 1.4(12) . . . . ?
C75 C74 C79 C78 0.0(9) . . . . ?
C73 C74 C79 C78 175.6(6) . . . . ?
C77 C78 C79 C74 -0.3(10) . . . . ?
C85 C80 C81 C82 0.6(11) . . . . ?
C80 C81 C82 C83 0.6(12) . . . . ?
C81 C82 C83 C84 -1.9(12) . . . . ?
C82 C83 C84 C85 1.9(12) . . . . ?
C81 C80 C85 C84 -0.5(10) . . . . ?
C81 C80 C85 C86 174.3(6) . . . . ?
C83 C84 C85 C80 -0.7(10) . . . . ?
C83 C84 C85 C86 -175.3(6) . . . . ?
Eu2 O11 C86 C87 -4.8(9) . . . . ?
Eu2 O11 C86 C85 178.6(4) . . . . ?
C80 C85 C86 O11 15.1(8) . . . . ?
C84 C85 C86 O11 -170.3(6) . . . . ?
C80 C85 C86 C87 -161.7(6) . . . . ?
C84 C85 C86 C87 12.9(9) . . . . ?
O11 C86 C87 C88 -9.5(9) . . . . ?
C85 C86 C87 C88 167.0(5) . . . . ?
Eu2 O12 C88 C87 15.9(9) . . . . ?
Eu2 O12 C88 C89 -166.2(4) . . . . ?
C86 C87 C88 O12 4.3(9) . . . . ?
C86 C87 C88 C89 -173.6(5) . . . . ?
O12 C88 C89 C90 -154.5(6) . . . . ?
C87 C88 C89 C90 23.5(9) . . . . ?
O12 C88 C89 C94 21.1(8) . . . . ?
C87 C88 C89 C94 -160.9(6) . . . . ?
C94 C89 C90 C91 1.6(10) . . . . ?
C88 C89 C90 C91 177.2(7) . . . . ?
C89 C90 C91 C92 0.3(12) . . . . ?
C90 C91 C92 C93 -1.7(12) . . . . ?
C91 C92 C93 C94 1.2(12) . . . . ?
C92 C93 C94 C89 0.7(11) . . . . ?
C90 C89 C94 C93 -2.0(10) . . . . ?
C88 C89 C94 C93 -177.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.432
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1445028'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H35 Ho N2 O6'
_chemical_formula_weight         888.70

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.662(3)
_cell_length_b                   12.1691(10)
_cell_length_c                   23.026(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.974(2)
_cell_angle_gamma                90.00
_cell_volume                     7525.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_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    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
DFIX 1.52 0.01 C41 C42 C41 C42'
SIMU 0.01 0.02 1.7 C42 C43 C44 C45 C46 C47 C42' C43' C44' C45' C46' C47'
ISOR 0.01 0.02 C42 C43 C44 C45 C46 C47 C42' C43' C44' C45' C46' C47' 
;

_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  ccd
_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            37424
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8536
_reflns_number_gt                7169
_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)+(0.0287P)²+11.7840P] 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         8536
_refine_ls_number_parameters     548
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_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 0.229475(4) 0.107373(9) 0.010005(5) 0.02726(4) Uani 1 1 d . . .
O1 O 0.29590(6) 0.23598(14) 0.05787(8) 0.0321(4) Uani 1 1 d . . .
O2 O 0.04700(7) -0.33715(19) -0.10315(12) 0.0597(6) Uani 1 1 d . . .
O3 O 0.28365(6) 0.04783(14) -0.02432(9) 0.0343(4) Uani 1 1 d . . .
O4 O 0.18545(6) 0.00503(14) -0.08622(8) 0.0341(4) Uani 1 1 d . . .
O5 O 0.23637(6) 0.17052(15) 0.10951(8) 0.0357(4) Uani 1 1 d . . .
O6 O 0.15088(6) 0.12325(15) -0.00903(9) 0.0360(4) Uani 1 1 d . A .
N1 N 0.30461(8) 0.03291(17) 0.11080(10) 0.0343(5) Uani 1 1 d . . .
N2 N 0.22155(8) -0.09139(16) 0.04916(10) 0.0325(5) Uani 1 1 d . . .
C1 C 0.34334(10) 0.1028(2) 0.14511(14) 0.0381(6) Uani 1 1 d . . .
C2 C 0.33824(9) 0.2102(2) 0.11596(13) 0.0370(6) Uani 1 1 d . . .
C3 C 0.37787(10) 0.2813(2) 0.15168(15) 0.0480(7) Uani 1 1 d . . .
H3 H 0.3759 0.3530 0.1340 0.058 Uiso 1 1 calc R . .
C4 C 0.42100(12) 0.2502(3) 0.21360(18) 0.0640(10) Uani 1 1 d . . .
H4 H 0.4476 0.3012 0.2364 0.077 Uiso 1 1 calc R . .
C5 C 0.42588(12) 0.1481(3) 0.24224(18) 0.0637(10) Uani 1 1 d . . .
H5 H 0.4553 0.1294 0.2844 0.076 Uiso 1 1 calc R . .
C6 C 0.38710(11) 0.0724(3) 0.20858(15) 0.0495(8) Uani 1 1 d . . .
C7 C 0.38805(12) -0.0350(3) 0.23309(16) 0.0563(9) Uani 1 1 d . . .
H7 H 0.4163 -0.0585 0.2751 0.068 Uiso 1 1 calc R . .
C8 C 0.34895(11) -0.1050(2) 0.19715(15) 0.0481(8) Uani 1 1 d . . .
H8 H 0.3501 -0.1776 0.2131 0.058 Uiso 1 1 calc R . .
C9 C 0.30680(10) -0.0673(2) 0.13576(13) 0.0389(6) Uani 1 1 d . . .
C10 C 0.26159(10) -0.1341(2) 0.09763(13) 0.0376(6) Uani 1 1 d . . .
H10 H 0.2622 -0.2093 0.1091 0.045 Uiso 1 1 calc R . .
C11 C 0.17805(9) -0.1598(2) 0.01261(12) 0.0348(6) Uani 1 1 d . . .
C12 C 0.17932(10) -0.2581(2) -0.01679(13) 0.0377(6) Uani 1 1 d . . .
H12 H 0.2099 -0.2835 -0.0102 0.045 Uiso 1 1 calc R . .
C13 C 0.13617(10) -0.3203(2) -0.05594(14) 0.0415(6) Uani 1 1 d . . .
H13 H 0.1372 -0.3871 -0.0765 0.050 Uiso 1 1 calc R . .
C14 C 0.09205(10) -0.2836(2) -0.06446(15) 0.0444(7) Uani 1 1 d . . .
C15 C 0.09111(10) -0.1868(2) -0.03308(15) 0.0445(7) Uani 1 1 d . . .
H15 H 0.0609 -0.1631 -0.0377 0.053 Uiso 1 1 calc R . .
C16 C 0.13358(11) -0.1250(2) 0.00456(14) 0.0409(6) Uani 1 1 d . . .
H16 H 0.1324 -0.0583 0.0251 0.049 Uiso 1 1 calc R . .
C17 C 0.04523(14) -0.4259(3) -0.1450(2) 0.0746(12) Uani 1 1 d . . .
H17A H 0.0569 -0.4004 -0.1745 0.112 Uiso 1 1 calc R . .
H17B H 0.0109 -0.4524 -0.1734 0.112 Uiso 1 1 calc R . .
H17C H 0.0667 -0.4857 -0.1157 0.112 Uiso 1 1 calc R . .
C18 C 0.36966(10) 0.0409(3) -0.02517(15) 0.0472(7) Uani 1 1 d . . .
H18 H 0.3670 0.0906 0.0046 0.057 Uiso 1 1 calc R . .
C19 C 0.41480(12) 0.0296(3) -0.02104(19) 0.0627(9) Uani 1 1 d . . .
H19 H 0.4429 0.0710 0.0116 0.075 Uiso 1 1 calc R . .
C20 C 0.41875(13) -0.0420(3) -0.0646(2) 0.0664(10) Uani 1 1 d . . .
H20 H 0.4494 -0.0490 -0.0624 0.080 Uiso 1 1 calc R . .
C21 C 0.37842(13) -0.1026(3) -0.11077(18) 0.0567(8) Uani 1 1 d . . .
H21 H 0.3812 -0.1518 -0.1406 0.068 Uiso 1 1 calc R . .
C22 C 0.33347(11) -0.0928(2) -0.11432(15) 0.0427(6) Uani 1 1 d . . .
H22 H 0.3058 -0.1365 -0.1458 0.051 Uiso 1 1 calc R . .
C23 C 0.32863(10) -0.0190(2) -0.07180(13) 0.0376(6) Uani 1 1 d . . .
C24 C 0.28057(9) -0.00310(19) -0.07431(12) 0.0306(5) Uani 1 1 d . . .
C25 C 0.23581(9) -0.0445(2) -0.12907(12) 0.0322(5) Uani 1 1 d . . .
H25 H 0.2363 -0.0792 -0.1657 0.039 Uiso 1 1 calc R . .
C26 C 0.19071(9) -0.03753(19) -0.13251(11) 0.0291(5) Uani 1 1 d . . .
C27 C 0.14445(10) -0.0852(2) -0.19189(13) 0.0336(6) Uani 1 1 d . . .
C28 C 0.13804(11) -0.1014(2) -0.25592(14) 0.0457(7) Uani 1 1 d . . .
H28 H 0.1638 -0.0815 -0.2634 0.055 Uiso 1 1 calc R . .
C29 C 0.09416(13) -0.1467(3) -0.30884(16) 0.0614(10) Uani 1 1 d . . .
H29 H 0.0896 -0.1545 -0.3529 0.074 Uiso 1 1 calc R . .
C30 C 0.05768(13) -0.1800(3) -0.29870(18) 0.0686(11) Uani 1 1 d . . .
H30 H 0.0280 -0.2119 -0.3351 0.082 Uiso 1 1 calc R . .
C31 C 0.06428(12) -0.1670(3) -0.23464(19) 0.0649(10) Uani 1 1 d . . .
H31 H 0.0393 -0.1919 -0.2267 0.078 Uiso 1 1 calc R . .
C32 C 0.10708(11) -0.1178(2) -0.18196(16) 0.0479(7) Uani 1 1 d . . .
H32 H 0.1106 -0.1066 -0.1388 0.057 Uiso 1 1 calc R . .
C33 C 0.28543(12) 0.2779(2) 0.23145(14) 0.0474(7) Uani 1 1 d . . .
H33 H 0.3031 0.2264 0.2212 0.057 Uiso 1 1 calc R . .
C34 C 0.31128(14) 0.3471(3) 0.28790(16) 0.0602(9) Uani 1 1 d . . .
H34 H 0.3464 0.3406 0.3169 0.072 Uiso 1 1 calc R . .
C35 C 0.28634(15) 0.4245(3) 0.30185(16) 0.0608(9) Uani 1 1 d . . .
H35 H 0.3042 0.4725 0.3398 0.073 Uiso 1 1 calc R . .
C36 C 0.23584(15) 0.4323(3) 0.26105(16) 0.0601(9) Uani 1 1 d . . .
H36 H 0.2187 0.4866 0.2704 0.072 Uiso 1 1 calc R . .
C37 C 0.20923(13) 0.3614(3) 0.20579(15) 0.0511(8) Uani 1 1 d . . .
H37 H 0.1739 0.3658 0.1786 0.061 Uiso 1 1 calc R . .
C38 C 0.23424(11) 0.2839(2) 0.19035(13) 0.0398(6) Uani 1 1 d . . .
C39 C 0.20829(10) 0.2153(2) 0.12612(13) 0.0345(6) Uani 1 1 d . . .
C40 C 0.15636(10) 0.2052(2) 0.08714(14) 0.0440(7) Uani 1 1 d . A .
H40 H 0.1380 0.2307 0.1063 0.053 Uiso 1 1 calc R . .
C41 C 0.13029(9) 0.1598(2) 0.02187(13) 0.0357(6) Uani 1 1 d D . .
C42 C 0.07429(13) 0.1568(3) -0.0196(2) 0.0373(9) Uani 0.75 1 d PDU A 1
C43 C 0.04492(14) 0.2086(3) 0.0010(2) 0.0464(9) Uani 0.75 1 d PU A 1
H43 H 0.0601 0.2498 0.0423 0.056 Uiso 0.75 1 calc PR A 1
C44 C -0.00637(16) 0.1994(4) -0.0390(3) 0.0628(11) Uani 0.75 1 d PU A 1
H44 H -0.0262 0.2356 -0.0251 0.075 Uiso 0.75 1 calc PR A 1
C45 C -0.02843(17) 0.1409(5) -0.0966(3) 0.0726(14) Uani 0.75 1 d PU A 1
H45 H -0.0637 0.1368 -0.1230 0.087 Uiso 0.75 1 calc PR A 1
C46 C -0.00051(16) 0.0840(4) -0.1199(3) 0.0614(12) Uani 0.75 1 d PU A 1
H46 H -0.0164 0.0409 -0.1604 0.074 Uiso 0.75 1 calc PR A 1
C47 C 0.05097(14) 0.0948(3) -0.0802(2) 0.0447(9) Uani 0.75 1 d PU A 1
H47 H 0.0708 0.0595 -0.0944 0.054 Uiso 0.75 1 calc PR A 1
C42' C 0.0753(2) 0.1306(8) -0.0104(5) 0.046(3) Uani 0.25 1 d PGDU A 2
C43' C 0.0539(3) 0.0882(8) 0.0242(4) 0.051(2) Uani 0.25 1 d PGU A 2
H43' H 0.0743 0.0693 0.0712 0.061 Uiso 0.25 1 calc PR A 2
C44' C 0.0026(3) 0.0735(8) -0.0101(5) 0.063(3) Uani 0.25 1 d PGU . 2
H44' H -0.0092 0.1193 0.0147 0.076 Uiso 0.25 1 calc PR A 2
C45' C -0.0272(2) 0.1011(9) -0.0789(5) 0.069(3) Uani 0.25 1 d PGU A 2
H45' H -0.0622 0.0910 -0.1023 0.083 Uiso 0.25 1 calc PR A 2
C46' C -0.0058(3) 0.1435(9) -0.1135(4) 0.070(3) Uani 0.25 1 d PGU A 2
H46' H -0.0262 0.1623 -0.1606 0.084 Uiso 0.25 1 calc PR A 2
C47' C 0.0455(3) 0.1582(9) -0.0793(5) 0.059(2) Uani 0.25 1 d PGU A 2
H47' H 0.0601 0.1871 -0.1029 0.071 Uiso 0.25 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O4 2.2654(16) . ?
Ho1 O6 2.2950(17) . ?
Ho1 O5 2.3147(17) . ?
Ho1 O1 2.3221(17) 7 ?
Ho1 O3 2.3510(17) . ?
Ho1 O1 2.3733(17) . ?
Ho1 N1 2.453(2) . ?
Ho1 N2 2.639(2) . ?
Ho1 Ho1 3.8191(3) 7 ?
O1 C2 1.336(3) . ?
O1 Ho1 2.3221(17) 7 ?
O2 C14 1.381(3) . ?
O2 C17 1.428(5) . ?
O3 C24 1.265(3) . ?
O4 C26 1.273(3) . ?
O5 C39 1.263(3) . ?
O6 C41 1.273(3) . ?
N1 C9 1.334(3) . ?
N1 C1 1.351(3) . ?
N2 C10 1.275(3) . ?
N2 C11 1.439(3) . ?
C1 C6 1.431(4) . ?
C1 C2 1.438(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(4) . ?
C7 C8 1.363(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.466(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.386(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.376(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.505(4) . ?
C24 C25 1.400(3) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.493(3) . ?
C27 C32 1.377(4) . ?
C27 C28 1.392(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.380(4) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.507(4) . ?
C39 C40 1.401(4) . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.505(4) . ?
C41 C42' 1.529(6) . ?
C42 C43 1.399(6) . ?
C42 C47 1.403(6) . ?
C43 C44 1.383(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.332(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.432(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C42' C43' 1.3900 . ?
C42' C47' 1.3900 . ?
C43' C44' 1.3900 . ?
C43' H43' 0.9500 . ?
C44' C45' 1.3900 . ?
C44' C44' 1.877(18) 5 ?
C44' H44' 1.0000 . ?
C45' C46' 1.3900 . ?
C45' H45' 0.9500 . ?
C46' C47' 1.3900 . ?
C46' H46' 0.9500 . ?
C47' H47' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho1 O6 79.40(6) . . ?
O4 Ho1 O5 146.85(6) . . ?
O6 Ho1 O5 71.67(6) . . ?
O4 Ho1 O1 88.78(6) . 7 ?
O6 Ho1 O1 81.29(6) . 7 ?
O5 Ho1 O1 102.20(6) . 7 ?
O4 Ho1 O3 71.48(6) . . ?
O6 Ho1 O3 150.70(6) . . ?
O5 Ho1 O3 137.04(6) . . ?
O1 Ho1 O3 94.63(6) 7 . ?
O4 Ho1 O1 138.74(6) . . ?
O6 Ho1 O1 129.63(6) . . ?
O5 Ho1 O1 74.07(6) . . ?
O1 Ho1 O1 71.15(6) 7 . ?
O3 Ho1 O1 74.60(6) . . ?
O4 Ho1 N1 120.55(7) . . ?
O6 Ho1 N1 128.45(7) . . ?
O5 Ho1 N1 69.53(7) . . ?
O1 Ho1 N1 139.15(6) 7 . ?
O3 Ho1 N1 71.92(7) . . ?
O1 Ho1 N1 68.12(6) . . ?
O4 Ho1 N2 73.12(6) . . ?
O6 Ho1 N2 81.53(7) . . ?
O5 Ho1 N2 86.69(6) . . ?
O1 Ho1 N2 157.02(6) 7 . ?
O3 Ho1 N2 92.91(6) . . ?
O1 Ho1 N2 131.83(6) . . ?
N1 Ho1 N2 63.79(7) . . ?
O4 Ho1 Ho1 117.01(5) . 7 ?
O6 Ho1 Ho1 107.72(5) . 7 ?
O5 Ho1 Ho1 87.59(5) . 7 ?
O1 Ho1 Ho1 36.02(4) 7 7 ?
O3 Ho1 Ho1 83.34(4) . 7 ?
O1 Ho1 Ho1 35.13(4) . 7 ?
N1 Ho1 Ho1 103.20(5) . 7 ?
N2 Ho1 Ho1 166.95(5) . 7 ?
C2 O1 Ho1 132.29(16) . 7 ?
C2 O1 Ho1 118.84(15) . . ?
Ho1 O1 Ho1 108.85(6) 7 . ?
C14 O2 C17 116.7(3) . . ?
C24 O3 Ho1 137.61(16) . . ?
C26 O4 Ho1 139.21(16) . . ?
C39 O5 Ho1 136.95(16) . . ?
C41 O6 Ho1 138.34(16) . . ?
C9 N1 C1 120.0(2) . . ?
C9 N1 Ho1 123.25(17) . . ?
C1 N1 Ho1 116.48(16) . . ?
C10 N2 C11 118.4(2) . . ?
C10 N2 Ho1 116.25(18) . . ?
C11 N2 Ho1 124.41(15) . . ?
N1 C1 C6 121.5(3) . . ?
N1 C1 C2 117.1(2) . . ?
C6 C1 C2 121.3(2) . . ?
O1 C2 C3 124.2(2) . . ?
O1 C2 C1 119.1(2) . . ?
C3 C2 C1 116.7(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 124.1(3) . . ?
C5 C6 C1 119.2(3) . . ?
C7 C6 C1 116.7(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.3(3) . . ?
N1 C9 C10 115.9(2) . . ?
C8 C9 C10 121.7(3) . . ?
N2 C10 C9 120.1(2) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 N2 119.4(2) . . ?
C12 C11 N2 121.3(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 O2 124.2(3) . . ?
C13 C14 C15 119.9(3) . . ?
O2 C14 C15 115.8(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.9(3) . . ?
C23 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 118.6(3) . . ?
C18 C23 C24 118.7(2) . . ?
C22 C23 C24 122.7(2) . . ?
O3 C24 C25 123.3(2) . . ?
O3 C24 C23 116.0(2) . . ?
C25 C24 C23 120.6(2) . . ?
C26 C25 C24 123.3(2) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
O4 C26 C25 124.3(2) . . ?
O4 C26 C27 115.1(2) . . ?
C25 C26 C27 120.5(2) . . ?
C32 C27 C28 118.6(3) . . ?
C32 C27 C26 118.2(2) . . ?
C28 C27 C26 123.2(3) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.4(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C38 C33 C34 120.3(3) . . ?
C38 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 118.7(3) . . ?
C33 C38 C39 118.4(3) . . ?
C37 C38 C39 122.5(3) . . ?
O5 C39 C40 123.0(2) . . ?
O5 C39 C38 115.5(2) . . ?
C40 C39 C38 121.5(2) . . ?
C41 C40 C39 123.5(2) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
O6 C41 C40 123.8(2) . . ?
O6 C41 C42 114.6(3) . . ?
C40 C41 C42 121.5(3) . . ?
O6 C41 C42' 115.8(4) . . ?
C40 C41 C42' 119.3(4) . . ?
C42 C41 C42' 14.2(4) . . ?
C43 C42 C47 119.1(3) . . ?
C43 C42 C41 123.0(4) . . ?
C47 C42 C41 117.9(4) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 122.0(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 116.7(5) . . ?
C47 C46 H46 121.6 . . ?
C45 C46 H46 121.6 . . ?
C46 C47 C42 121.4(4) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C43' C42' C47' 120.0 . . ?
C43' C42' C41 125.6(6) . . ?
C47' C42' C41 114.2(6) . . ?
C42' C43' C44' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' C44' 102.3(10) . 5 ?
C45' C44' C44' 114.6(10) . 5 ?
C43' C44' H44' 106.3 . . ?
C45' C44' H44' 106.3 . . ?
C44' C44' H44' 106.3 5 . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' C42' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C42' C47' H47' 120.0 . . ?

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 Ho1 O1 C2 -116.60(18) . . . . ?
O6 Ho1 O1 C2 117.82(18) . . . . ?
O5 Ho1 O1 C2 69.20(18) . . . . ?
O1 Ho1 O1 C2 178.4(2) 7 . . . ?
O3 Ho1 O1 C2 -81.04(18) . . . . ?
N1 Ho1 O1 C2 -4.70(17) . . . . ?
N2 Ho1 O1 C2 -1.2(2) . . . . ?
Ho1 Ho1 O1 C2 178.4(2) 7 . . . ?
O4 Ho1 O1 Ho1 64.96(11) . . . 7 ?
O6 Ho1 O1 Ho1 -60.63(10) . . . 7 ?
O5 Ho1 O1 Ho1 -109.24(8) . . . 7 ?
O1 Ho1 O1 Ho1 0.0 7 . . 7 ?
O3 Ho1 O1 Ho1 100.52(8) . . . 7 ?
N1 Ho1 O1 Ho1 176.86(9) . . . 7 ?
N2 Ho1 O1 Ho1 -179.61(7) . . . 7 ?
O4 Ho1 O3 C24 5.9(2) . . . . ?
O6 Ho1 O3 C24 -0.8(3) . . . . ?
O5 Ho1 O3 C24 165.3(2) . . . . ?
O1 Ho1 O3 C24 -81.3(2) 7 . . . ?
O1 Ho1 O3 C24 -150.2(2) . . . . ?
N1 Ho1 O3 C24 138.2(2) . . . . ?
N2 Ho1 O3 C24 77.0(2) . . . . ?
Ho1 Ho1 O3 C24 -115.5(2) 7 . . . ?
O6 Ho1 O4 C26 166.0(2) . . . . ?
O5 Ho1 O4 C26 -164.7(2) . . . . ?
O1 Ho1 O4 C26 84.6(2) 7 . . . ?
O3 Ho1 O4 C26 -10.7(2) . . . . ?
O1 Ho1 O4 C26 25.6(3) . . . . ?
N1 Ho1 O4 C26 -65.4(2) . . . . ?
N2 Ho1 O4 C26 -109.8(2) . . . . ?
Ho1 Ho1 O4 C26 61.4(2) 7 . . . ?
O4 Ho1 O5 C39 -48.9(3) . . . . ?
O6 Ho1 O5 C39 -18.4(2) . . . . ?
O1 Ho1 O5 C39 58.0(2) 7 . . . ?
O3 Ho1 O5 C39 168.7(2) . . . . ?
O1 Ho1 O5 C39 124.1(2) . . . . ?
N1 Ho1 O5 C39 -163.8(3) . . . . ?
N2 Ho1 O5 C39 -100.6(2) . . . . ?
Ho1 Ho1 O5 C39 91.2(2) 7 . . . ?
O4 Ho1 O6 C41 170.4(3) . . . . ?
O5 Ho1 O6 C41 6.8(2) . . . . ?
O1 Ho1 O6 C41 -99.2(3) 7 . . . ?
O3 Ho1 O6 C41 176.9(2) . . . . ?
O1 Ho1 O6 C41 -42.6(3) . . . . ?
N1 Ho1 O6 C41 49.6(3) . . . . ?
N2 Ho1 O6 C41 96.1(3) . . . . ?
Ho1 Ho1 O6 C41 -74.4(3) 7 . . . ?
O4 Ho1 N1 C9 -46.6(2) . . . . ?
O6 Ho1 N1 C9 54.7(2) . . . . ?
O5 Ho1 N1 C9 98.3(2) . . . . ?
O1 Ho1 N1 C9 -176.73(18) 7 . . . ?
O3 Ho1 N1 C9 -101.1(2) . . . . ?
O1 Ho1 N1 C9 178.7(2) . . . . ?
N2 Ho1 N1 C9 1.7(2) . . . . ?
Ho1 Ho1 N1 C9 -179.4(2) 7 . . . ?
O4 Ho1 N1 C1 139.85(18) . . . . ?
O6 Ho1 N1 C1 -118.84(19) . . . . ?
O5 Ho1 N1 C1 -75.32(19) . . . . ?
O1 Ho1 N1 C1 9.7(2) 7 . . . ?
O3 Ho1 N1 C1 85.4(2) . . . . ?
O1 Ho1 N1 C1 5.14(18) . . . . ?
N2 Ho1 N1 C1 -171.9(2) . . . . ?
Ho1 Ho1 N1 C1 7.0(2) 7 . . . ?
O4 Ho1 N2 C10 131.8(2) . . . . ?
O6 Ho1 N2 C10 -146.77(19) . . . . ?
O5 Ho1 N2 C10 -74.82(19) . . . . ?
O1 Ho1 N2 C10 171.24(18) 7 . . . ?
O3 Ho1 N2 C10 62.16(19) . . . . ?
O1 Ho1 N2 C10 -9.7(2) . . . . ?
N1 Ho1 N2 C10 -6.05(18) . . . . ?
Ho1 Ho1 N2 C10 -10.7(4) 7 . . . ?
O4 Ho1 N2 C11 -37.21(18) . . . . ?
O6 Ho1 N2 C11 44.21(19) . . . . ?
O5 Ho1 N2 C11 116.16(19) . . . . ?
O1 Ho1 N2 C11 2.2(3) 7 . . . ?
O3 Ho1 N2 C11 -106.86(19) . . . . ?
O1 Ho1 N2 C11 -178.71(17) . . . . ?
N1 Ho1 N2 C11 -175.1(2) . . . . ?
Ho1 Ho1 N2 C11 -179.70(15) 7 . . . ?
C9 N1 C1 C6 -0.5(4) . . . . ?
Ho1 N1 C1 C6 173.3(2) . . . . ?
C9 N1 C1 C2 -179.0(3) . . . . ?
Ho1 N1 C1 C2 -5.2(3) . . . . ?
Ho1 O1 C2 C3 3.6(4) 7 . . . ?
Ho1 O1 C2 C3 -174.4(2) . . . . ?
Ho1 O1 C2 C1 -177.99(18) 7 . . . ?
Ho1 O1 C2 C1 4.0(3) . . . . ?
N1 C1 C2 O1 1.0(4) . . . . ?
C6 C1 C2 O1 -177.6(3) . . . . ?
N1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
O1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
N1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
N1 C1 C6 C7 0.8(5) . . . . ?
C2 C1 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 -179.4(4) . . . . ?
C1 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 -1.7(5) . . . . ?
C1 N1 C9 C8 -1.0(4) . . . . ?
Ho1 N1 C9 C8 -174.4(2) . . . . ?
C1 N1 C9 C10 175.6(2) . . . . ?
Ho1 N1 C9 C10 2.3(3) . . . . ?
C7 C8 C9 N1 2.1(5) . . . . ?
C7 C8 C9 C10 -174.3(3) . . . . ?
C11 N2 C10 C9 179.6(2) . . . . ?
Ho1 N2 C10 C9 9.9(3) . . . . ?
N1 C9 C10 N2 -8.4(4) . . . . ?
C8 C9 C10 N2 168.2(3) . . . . ?
C10 N2 C11 C16 128.5(3) . . . . ?
Ho1 N2 C11 C16 -62.7(3) . . . . ?
C10 N2 C11 C12 -53.8(3) . . . . ?
Ho1 N2 C11 C12 115.0(2) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
N2 C11 C12 C13 -175.7(2) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 O2 178.6(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C17 O2 C14 C13 -10.2(4) . . . . ?
C17 O2 C14 C15 169.7(3) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
O2 C14 C15 C16 -177.6(3) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
N2 C11 C16 C15 176.8(2) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 1.5(5) . . . . ?
C19 C18 C23 C22 1.0(5) . . . . ?
C19 C18 C23 C24 -179.7(3) . . . . ?
C21 C22 C23 C18 -2.0(4) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
Ho1 O3 C24 C25 -1.9(4) . . . . ?
Ho1 O3 C24 C23 178.89(16) . . . . ?
C18 C23 C24 O3 -13.7(4) . . . . ?
C22 C23 C24 O3 165.6(2) . . . . ?
C18 C23 C24 C25 167.1(3) . . . . ?
C22 C23 C24 C25 -13.6(4) . . . . ?
O3 C24 C25 C26 -2.6(4) . . . . ?
C23 C24 C25 C26 176.5(2) . . . . ?
Ho1 O4 C26 C25 11.1(4) . . . . ?
Ho1 O4 C26 C27 -171.19(16) . . . . ?
C24 C25 C26 O4 -1.3(4) . . . . ?
C24 C25 C26 C27 -179.0(2) . . . . ?
O4 C26 C27 C32 -24.3(3) . . . . ?
C25 C26 C27 C32 153.5(3) . . . . ?
O4 C26 C27 C28 157.9(2) . . . . ?
C25 C26 C27 C28 -24.2(4) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
C26 C27 C28 C29 179.6(3) . . . . ?
C27 C28 C29 C30 -2.7(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C26 C27 C32 C31 -177.1(3) . . . . ?
C30 C31 C32 C27 -2.5(5) . . . . ?
C38 C33 C34 C35 -2.3(5) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C34 C33 C38 C37 1.0(4) . . . . ?
C34 C33 C38 C39 174.2(3) . . . . ?
C36 C37 C38 C33 1.1(4) . . . . ?
C36 C37 C38 C39 -171.8(3) . . . . ?
Ho1 O5 C39 C40 23.8(4) . . . . ?
Ho1 O5 C39 C38 -154.66(17) . . . . ?
C33 C38 C39 O5 -10.7(4) . . . . ?
C37 C38 C39 O5 162.2(3) . . . . ?
C33 C38 C39 C40 170.9(3) . . . . ?
C37 C38 C39 C40 -16.2(4) . . . . ?
O5 C39 C40 C41 -10.2(4) . . . . ?
C38 C39 C40 C41 168.1(3) . . . . ?
Ho1 O6 C41 C40 -1.4(4) . . . . ?
Ho1 O6 C41 C42 175.0(2) . . . . ?
Ho1 O6 C41 C42' -169.4(4) . . . . ?
C39 C40 C41 O6 -0.1(5) . . . . ?
C39 C40 C41 C42 -176.4(3) . . . . ?
C39 C40 C41 C42' 167.4(5) . . . . ?
O6 C41 C42 C43 -169.7(3) . . . . ?
C40 C41 C42 C43 6.8(5) . . . . ?
C42' C41 C42 C43 92(2) . . . . ?
O6 C41 C42 C47 13.2(5) . . . . ?
C40 C41 C42 C47 -170.3(3) . . . . ?
C42' C41 C42 C47 -85(2) . . . . ?
C47 C42 C43 C44 -1.1(6) . . . . ?
C41 C42 C43 C44 -178.2(4) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C43 C44 C45 C46 0.5(8) . . . . ?
C44 C45 C46 C47 -1.5(8) . . . . ?
C45 C46 C47 C42 1.3(6) . . . . ?
C43 C42 C47 C46 0.0(6) . . . . ?
C41 C42 C47 C46 177.2(4) . . . . ?
O6 C41 C42' C43' 131.7(6) . . . . ?
C40 C41 C42' C43' -36.8(8) . . . . ?
C42 C41 C42' C43' -140(2) . . . . ?
O6 C41 C42' C47' -53.3(6) . . . . ?
C40 C41 C42' C47' 138.2(5) . . . . ?
C42 C41 C42' C47' 35.3(18) . . . . ?
C47' C42' C43' C44' 0.0 . . . . ?
C41 C42' C43' C44' 174.7(9) . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C42' C43' C44' C44' 128.2(11) . . . 5 ?
C43' C44' C45' C46' 0.0 . . . . ?
C44' C44' C45' C46' -122.3(11) 5 . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C46' C47' C42' 0.0 . . . . ?
C43' C42' C47' C46' 0.0 . . . . ?
C41 C42' C47' C46' -175.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1445029'
_audit_update_record             
;
2016-01-03 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H70 Er2 N4 O12'
_chemical_formula_weight         1782.06

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.609(7)
_cell_length_b                   12.151(2)
_cell_length_c                   22.980(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.900(4)
_cell_angle_gamma                90.00
_cell_volume                     7493(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3144
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      24.9

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_process_details   ?

_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 XtaLAB P200'
_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            32010
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6601
_reflns_number_gt                4169
_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)+(0.0141P)²+61.6687P] 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         6601
_refine_ls_number_parameters     506
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.229652(13) 0.39221(3) 0.010137(18) 0.02795(11) Uani 1 1 d . . .
O1 O 0.29527(17) 0.2635(4) 0.0574(2) 0.0294(13) Uani 1 1 d . . .
O2 O 0.0468(2) 0.8364(6) -0.1033(3) 0.0593(19) Uani 1 1 d . . .
O3 O 0.15147(16) 0.3767(4) -0.0087(2) 0.0338(13) Uani 1 1 d . . .
O4 O 0.23681(18) 0.3287(4) 0.1095(2) 0.0344(13) Uani 1 1 d . . .
O5 O 0.18562(17) 0.4948(4) -0.0858(3) 0.0340(13) Uani 1 1 d . . .
O6 O 0.28370(17) 0.4517(4) -0.0237(3) 0.0322(13) Uani 1 1 d . . .
N1 N 0.3039(2) 0.4668(6) 0.1105(3) 0.0354(17) Uani 1 1 d . . .
N2 N 0.2211(2) 0.5902(5) 0.0488(3) 0.0324(16) Uani 1 1 d . . .
C1 C 0.3430(2) 0.3979(7) 0.1447(4) 0.0364(19) Uani 1 1 d . . .
C2 C 0.3378(3) 0.2894(7) 0.1152(4) 0.036(2) Uani 1 1 d . . .
C3 C 0.3775(3) 0.2197(7) 0.1512(4) 0.049(3) Uani 1 1 d . . .
H3 H 0.3757 0.1477 0.1339 0.058 Uiso 1 1 calc R . .
C4 C 0.4208(3) 0.2512(8) 0.2128(5) 0.064(3) Uani 1 1 d . . .
H4 H 0.4476 0.2005 0.2352 0.077 Uiso 1 1 calc R . .
C5 C 0.4254(3) 0.3513(7) 0.2411(5) 0.058(3) Uani 1 1 d . . .
H5 H 0.4549 0.3697 0.2833 0.070 Uiso 1 1 calc R . .
C6 C 0.3867(3) 0.4277(7) 0.2081(4) 0.049(3) Uani 1 1 d . . .
C7 C 0.3878(3) 0.5344(7) 0.2319(5) 0.053(3) Uani 1 1 d . . .
H7 H 0.4164 0.5578 0.2738 0.063 Uiso 1 1 calc R . .
C8 C 0.3490(3) 0.6055(8) 0.1966(4) 0.047(2) Uani 1 1 d . . .
H8 H 0.3502 0.6782 0.2125 0.057 Uiso 1 1 calc R . .
C9 C 0.3068(3) 0.5662(7) 0.1349(4) 0.040(2) Uani 1 1 d . . .
C10 C 0.2613(3) 0.6333(6) 0.0975(4) 0.040(2) Uani 1 1 d . . .
H10 H 0.2618 0.7083 0.1095 0.048 Uiso 1 1 calc R . .
C11 C 0.1774(3) 0.6601(7) 0.0123(4) 0.035(2) Uani 1 1 d . . .
C12 C 0.1335(3) 0.6261(7) 0.0043(4) 0.040(2) Uani 1 1 d . . .
H12 H 0.1324 0.5593 0.0250 0.047 Uiso 1 1 calc R . .
C13 C 0.0914(3) 0.6865(7) -0.0327(4) 0.043(2) Uani 1 1 d . . .
H13 H 0.0613 0.6621 -0.0369 0.052 Uiso 1 1 calc R . .
C14 C 0.0915(3) 0.7828(8) -0.0642(4) 0.045(2) Uani 1 1 d . . .
C15 C 0.1363(3) 0.8188(7) -0.0564(4) 0.045(2) Uani 1 1 d . . .
H15 H 0.1373 0.8851 -0.0774 0.054 Uiso 1 1 calc R . .
C16 C 0.1792(3) 0.7566(7) -0.0173(4) 0.040(2) Uani 1 1 d . . .
H16 H 0.2099 0.7809 -0.0112 0.048 Uiso 1 1 calc R . .
C17 C 0.0451(3) 0.9261(8) -0.1445(5) 0.074(4) Uani 1 1 d . . .
H17A H 0.0670 0.9852 -0.1149 0.111 Uiso 1 1 calc R . .
H17B H 0.0109 0.9537 -0.1722 0.111 Uiso 1 1 calc R . .
H17C H 0.0563 0.9011 -0.1748 0.111 Uiso 1 1 calc R . .
C18 C 0.0455(4) 0.2928(10) -0.0003(6) 0.079(3) Uani 1 1 d . . .
H18 H 0.0603 0.2473 0.0393 0.095 Uiso 1 1 calc R . .
C19 C -0.0072(4) 0.3033(11) -0.0412(8) 0.096(4) Uani 1 1 d U . .
H19 H -0.0275 0.2652 -0.0288 0.115 Uiso 1 1 calc R . .
C20 C -0.0282(4) 0.3670(11) -0.0974(8) 0.107(5) Uani 1 1 d U . .
H20 H -0.0630 0.3815 -0.1215 0.129 Uiso 1 1 calc R . .
C21 C -0.0007(3) 0.4091(11) -0.1190(6) 0.090(4) Uani 1 1 d . . .
H21 H -0.0161 0.4482 -0.1612 0.108 Uiso 1 1 calc R . .
C22 C 0.0509(3) 0.3967(10) -0.0803(5) 0.071(3) Uani 1 1 d . . .
H22 H 0.0698 0.4234 -0.0985 0.085 Uiso 1 1 calc R . .
C23 C 0.0752(3) 0.3485(7) -0.0179(5) 0.042(2) Uani 1 1 d . . .
C24 C 0.1309(3) 0.3405(6) 0.0219(4) 0.032(2) Uani 1 1 d . . .
C25 C 0.1567(3) 0.2940(7) 0.0873(4) 0.040(2) Uani 1 1 d . . .
H25 H 0.1382 0.2681 0.1063 0.048 Uiso 1 1 calc R . .
C26 C 0.2083(3) 0.2838(6) 0.1260(4) 0.035(2) Uani 1 1 d . . .
C27 C 0.2338(3) 0.2158(7) 0.1898(4) 0.036(2) Uani 1 1 d . . .
C28 C 0.2096(4) 0.1383(7) 0.2057(4) 0.048(3) Uani 1 1 d . . .
H28 H 0.1743 0.1324 0.1781 0.057 Uiso 1 1 calc R . .
C29 C 0.2359(4) 0.0693(7) 0.2610(5) 0.053(3) Uani 1 1 d . . .
H29 H 0.2184 0.0169 0.2711 0.064 Uiso 1 1 calc R . .
C30 C 0.2860(4) 0.0747(7) 0.3010(5) 0.054(3) Uani 1 1 d . . .
H30 H 0.3037 0.0249 0.3382 0.065 Uiso 1 1 calc R . .
C31 C 0.3109(4) 0.1522(8) 0.2878(5) 0.057(3) Uani 1 1 d . . .
H31 H 0.3460 0.1589 0.3173 0.069 Uiso 1 1 calc R . .
C32 C 0.2854(3) 0.2215(7) 0.2316(4) 0.044(2) Uani 1 1 d . . .
H32 H 0.3033 0.2730 0.2217 0.053 Uiso 1 1 calc R . .
C33 C 0.1075(3) 0.6164(8) -0.1820(4) 0.051(2) Uani 1 1 d . . .
H33 H 0.1111 0.6057 -0.1387 0.062 Uiso 1 1 calc R . .
C34 C 0.0643(3) 0.6652(8) -0.2350(6) 0.065(3) Uani 1 1 d . . .
H34 H 0.0391 0.6894 -0.2271 0.078 Uiso 1 1 calc R . .
C35 C 0.0579(4) 0.6784(8) -0.2986(5) 0.066(3) Uani 1 1 d . . .
H35 H 0.0282 0.7103 -0.3350 0.079 Uiso 1 1 calc R . .
C36 C 0.0946(3) 0.6453(8) -0.3085(5) 0.058(3) Uani 1 1 d . . .
H36 H 0.0902 0.6529 -0.3526 0.070 Uiso 1 1 calc R . .
C37 C 0.1382(3) 0.6008(8) -0.2555(4) 0.045(2) Uani 1 1 d . . .
H37 H 0.1642 0.5814 -0.2627 0.054 Uiso 1 1 calc R . .
C38 C 0.1445(3) 0.5841(6) -0.1918(4) 0.0303(19) Uani 1 1 d . . .
C39 C 0.1913(3) 0.5364(6) -0.1322(4) 0.0298(19) Uani 1 1 d . . .
C40 C 0.2361(3) 0.5444(6) -0.1287(4) 0.032(2) Uani 1 1 d . . .
H40 H 0.2367 0.5793 -0.1652 0.038 Uiso 1 1 calc R . .
C41 C 0.2809(3) 0.5025(6) -0.0731(4) 0.0267(18) Uani 1 1 d . . .
C42 C 0.3287(3) 0.5194(6) -0.0719(4) 0.0320(19) Uani 1 1 d . . .
C43 C 0.3335(3) 0.5935(8) -0.1134(4) 0.043(2) Uani 1 1 d . . .
H43 H 0.3060 0.6381 -0.1445 0.052 Uiso 1 1 calc R . .
C44 C 0.3787(3) 0.6030(8) -0.1099(5) 0.052(2) Uani 1 1 d . . .
H44 H 0.3816 0.6519 -0.1399 0.063 Uiso 1 1 calc R . .
C45 C 0.4189(4) 0.5424(8) -0.0634(5) 0.062(3) Uani 1 1 d . . .
H45 H 0.4499 0.5502 -0.0606 0.074 Uiso 1 1 calc R . .
C46 C 0.4147(3) 0.4703(9) -0.0209(5) 0.063(3) Uani 1 1 d . . .
H46 H 0.4430 0.4290 0.0116 0.076 Uiso 1 1 calc R . .
C47 C 0.3697(3) 0.4571(7) -0.0248(4) 0.046(2) Uani 1 1 d . . .
H47 H 0.3668 0.4062 0.0044 0.056 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
Er1 O5 2.261(5) . ?
Er1 O3 2.280(5) . ?
Er1 O4 2.305(5) . ?
Er1 O1 2.306(5) 7 ?
Er1 O6 2.335(5) . ?
Er1 O1 2.355(5) . ?
Er1 N1 2.435(6) . ?
Er1 N2 2.628(6) . ?
Er1 Er1 3.8012(9) 7 ?
O1 C2 1.335(8) . ?
O1 Er1 2.306(5) 7 ?
O2 C14 1.374(9) . ?
O2 C17 1.427(11) . ?
O3 C24 1.262(8) . ?
O4 C26 1.271(9) . ?
O5 C39 1.274(9) . ?
O6 C41 1.252(8) . ?
N1 C9 1.314(10) . ?
N1 C1 1.349(9) . ?
N2 C10 1.280(9) . ?
N2 C11 1.452(9) . ?
C1 C6 1.428(10) . ?
C1 C2 1.450(11) . ?
C2 C3 1.372(10) . ?
C3 C4 1.405(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(11) . ?
C7 C8 1.364(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.470(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(10) . ?
C11 C16 1.372(11) . ?
C12 C13 1.355(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(11) . ?
C15 C16 1.390(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.381(13) . ?
C18 C19 1.421(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.342(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.312(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.351(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.496(10) . ?
C24 C25 1.397(11) . ?
C25 C26 1.391(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(11) . ?
C27 C28 1.379(11) . ?
C27 C32 1.391(11) . ?
C28 C29 1.375(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.348(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.360(10) . ?
C33 C34 1.393(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.503(10) . ?
C39 C40 1.379(10) . ?
C40 C41 1.409(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.513(10) . ?
C42 C43 1.377(11) . ?
C42 C47 1.392(11) . ?
C43 C44 1.393(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O3 79.27(18) . . ?
O5 Er1 O4 146.98(18) . . ?
O3 Er1 O4 71.91(17) . . ?
O5 Er1 O1 88.90(18) . 7 ?
O3 Er1 O1 81.60(17) . 7 ?
O4 Er1 O1 102.21(18) . 7 ?
O5 Er1 O6 71.69(18) . . ?
O3 Er1 O6 150.79(17) . . ?
O4 Er1 O6 136.69(17) . . ?
O1 Er1 O6 94.56(18) 7 . ?
O5 Er1 O1 138.96(18) . . ?
O3 Er1 O1 129.39(18) . . ?
O4 Er1 O1 73.68(18) . . ?
O1 Er1 O1 70.73(18) 7 . ?
O6 Er1 O1 74.82(17) . . ?
O5 Er1 N1 120.5(2) . . ?
O3 Er1 N1 128.0(2) . . ?
O4 Er1 N1 69.2(2) . . ?
O1 Er1 N1 139.3(2) 7 . ?
O6 Er1 N1 72.1(2) . . ?
O1 Er1 N1 68.7(2) . . ?
O5 Er1 N2 72.83(18) . . ?
O3 Er1 N2 81.10(18) . . ?
O4 Er1 N2 86.89(18) . . ?
O1 Er1 N2 156.84(17) 7 . ?
O6 Er1 N2 93.05(18) . . ?
O1 Er1 N2 132.43(17) . . ?
N1 Er1 N2 63.8(2) . . ?
O5 Er1 Er1 117.10(14) . 7 ?
O3 Er1 Er1 107.73(13) . 7 ?
O4 Er1 Er1 87.38(13) . 7 ?
O1 Er1 Er1 35.79(11) 7 7 ?
O6 Er1 Er1 83.46(13) . 7 ?
O1 Er1 Er1 34.94(11) . 7 ?
N1 Er1 Er1 103.63(17) . 7 ?
N2 Er1 Er1 167.37(13) . 7 ?
C2 O1 Er1 132.0(5) . 7 ?
C2 O1 Er1 118.7(5) . . ?
Er1 O1 Er1 109.27(18) 7 . ?
C14 O2 C17 117.4(7) . . ?
C24 O3 Er1 138.5(5) . . ?
C26 O4 Er1 136.5(5) . . ?
C39 O5 Er1 138.4(5) . . ?
C41 O6 Er1 137.7(5) . . ?
C9 N1 C1 119.1(7) . . ?
C9 N1 Er1 124.2(5) . . ?
C1 N1 Er1 116.6(5) . . ?
C10 N2 C11 117.9(7) . . ?
C10 N2 Er1 116.0(5) . . ?
C11 N2 Er1 125.2(4) . . ?
N1 C1 C6 122.1(8) . . ?
N1 C1 C2 116.7(6) . . ?
C6 C1 C2 121.1(7) . . ?
O1 C2 C3 125.0(8) . . ?
O1 C2 C1 119.0(7) . . ?
C3 C2 C1 116.0(7) . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 122.1(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 124.7(8) . . ?
C5 C6 C1 118.9(8) . . ?
C7 C6 C1 116.4(8) . . ?
C8 C7 C6 121.7(8) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 117.2(9) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
N1 C9 C8 123.5(8) . . ?
N1 C9 C10 115.7(7) . . ?
C8 C9 C10 120.6(8) . . ?
N2 C10 C9 119.7(7) . . ?
N2 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C16 119.8(8) . . ?
C12 C11 N2 119.4(7) . . ?
C16 C11 N2 120.7(7) . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O2 C14 C13 117.3(8) . . ?
O2 C14 C15 123.9(9) . . ?
C13 C14 C15 118.8(8) . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C16 C15 120.2(8) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.2(12) . . ?
C23 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.0(13) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.9(12) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 122.8(11) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C18 115.5(9) . . ?
C22 C23 C24 120.1(8) . . ?
C18 C23 C24 123.5(9) . . ?
O3 C24 C25 124.0(7) . . ?
O3 C24 C23 115.0(7) . . ?
C25 C24 C23 120.9(8) . . ?
C26 C25 C24 123.1(8) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O4 C26 C25 123.2(8) . . ?
O4 C26 C27 115.6(7) . . ?
C25 C26 C27 121.2(8) . . ?
C28 C27 C32 117.6(8) . . ?
C28 C27 C26 123.4(8) . . ?
C32 C27 C26 118.5(8) . . ?
C29 C28 C27 120.7(9) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 121.4(9) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.3(9) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.5(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.3(9) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 120.7(9) . . ?
C38 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 120.2(10) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.2(9) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.7(9) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 118.5(8) . . ?
C33 C38 C39 118.6(7) . . ?
C37 C38 C39 122.8(7) . . ?
O5 C39 C40 125.0(7) . . ?
O5 C39 C38 114.2(7) . . ?
C40 C39 C38 120.8(7) . . ?
C39 C40 C41 122.4(8) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
O6 C41 C40 123.8(7) . . ?
O6 C41 C42 117.3(7) . . ?
C40 C41 C42 118.9(7) . . ?
C43 C42 C47 119.9(8) . . ?
C43 C42 C41 123.4(7) . . ?
C47 C42 C41 116.7(7) . . ?
C42 C43 C44 119.9(8) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.3(9) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(9) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.7(9) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 119.1(9) . . ?
C46 C47 H47 120.4 . . ?
C42 C47 H47 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Er1 O1 C2 116.3(5) . . . . ?
O3 Er1 O1 C2 -118.5(5) . . . . ?
O4 Er1 O1 C2 -69.7(5) . . . . ?
O1 Er1 O1 C2 -179.4(6) 7 . . . ?
O6 Er1 O1 C2 80.1(5) . . . . ?
N1 Er1 O1 C2 3.8(5) . . . . ?
N2 Er1 O1 C2 0.1(6) . . . . ?
Er1 Er1 O1 C2 -179.4(6) 7 . . . ?
O5 Er1 O1 Er1 -64.4(3) . . . 7 ?
O3 Er1 O1 Er1 60.8(3) . . . 7 ?
O4 Er1 O1 Er1 109.6(2) . . . 7 ?
O1 Er1 O1 Er1 0.0 7 . . 7 ?
O6 Er1 O1 Er1 -100.5(2) . . . 7 ?
N1 Er1 O1 Er1 -176.8(3) . . . 7 ?
N2 Er1 O1 Er1 179.49(19) . . . 7 ?
O5 Er1 O3 C24 -170.3(8) . . . . ?
O4 Er1 O3 C24 -6.6(7) . . . . ?
O1 Er1 O3 C24 99.2(7) 7 . . . ?
O6 Er1 O3 C24 -176.5(6) . . . . ?
O1 Er1 O3 C24 42.8(8) . . . . ?
N1 Er1 O3 C24 -49.9(8) . . . . ?
N2 Er1 O3 C24 -96.3(7) . . . . ?
Er1 Er1 O3 C24 74.4(7) 7 . . . ?
O5 Er1 O4 C26 48.5(9) . . . . ?
O3 Er1 O4 C26 18.0(7) . . . . ?
O1 Er1 O4 C26 -58.8(7) 7 . . . ?
O6 Er1 O4 C26 -169.2(7) . . . . ?
O1 Er1 O4 C26 -124.3(7) . . . . ?
N1 Er1 O4 C26 162.8(8) . . . . ?
N2 Er1 O4 C26 99.7(7) . . . . ?
Er1 Er1 O4 C26 -91.6(7) 7 . . . ?
O3 Er1 O5 C39 -165.3(7) . . . . ?
O4 Er1 O5 C39 165.4(6) . . . . ?
O1 Er1 O5 C39 -83.6(7) 7 . . . ?
O6 Er1 O5 C39 11.5(7) . . . . ?
O1 Er1 O5 C39 -25.3(8) . . . . ?
N1 Er1 O5 C39 66.7(8) . . . . ?
N2 Er1 O5 C39 110.8(7) . . . . ?
Er1 Er1 O5 C39 -60.7(7) 7 . . . ?
O5 Er1 O6 C41 -5.8(7) . . . . ?
O3 Er1 O6 C41 0.6(9) . . . . ?
O4 Er1 O6 C41 -165.3(6) . . . . ?
O1 Er1 O6 C41 81.5(7) 7 . . . ?
O1 Er1 O6 C41 150.1(7) . . . . ?
N1 Er1 O6 C41 -137.8(7) . . . . ?
N2 Er1 O6 C41 -76.6(7) . . . . ?
Er1 Er1 O6 C41 115.6(7) 7 . . . ?
O5 Er1 N1 C9 44.7(7) . . . . ?
O3 Er1 N1 C9 -56.0(7) . . . . ?
O4 Er1 N1 C9 -100.1(7) . . . . ?
O1 Er1 N1 C9 175.3(6) 7 . . . ?
O6 Er1 N1 C9 99.7(7) . . . . ?
O1 Er1 N1 C9 179.9(7) . . . . ?
N2 Er1 N1 C9 -3.1(6) . . . . ?
Er1 Er1 N1 C9 178.0(6) 7 . . . ?
O5 Er1 N1 C1 -139.4(5) . . . . ?
O3 Er1 N1 C1 119.9(5) . . . . ?
O4 Er1 N1 C1 75.8(5) . . . . ?
O1 Er1 N1 C1 -8.8(7) 7 . . . ?
O6 Er1 N1 C1 -84.4(6) . . . . ?
O1 Er1 N1 C1 -4.1(5) . . . . ?
N2 Er1 N1 C1 172.8(6) . . . . ?
Er1 Er1 N1 C1 -6.0(6) 7 . . . ?
O5 Er1 N2 C10 -131.8(6) . . . . ?
O3 Er1 N2 C10 146.8(6) . . . . ?
O4 Er1 N2 C10 74.6(5) . . . . ?
O1 Er1 N2 C10 -171.1(5) 7 . . . ?
O6 Er1 N2 C10 -62.0(5) . . . . ?
O1 Er1 N2 C10 10.1(6) . . . . ?
N1 Er1 N2 C10 6.3(5) . . . . ?
Er1 Er1 N2 C10 11.5(10) 7 . . . ?
O5 Er1 N2 C11 37.0(6) . . . . ?
O3 Er1 N2 C11 -44.4(6) . . . . ?
O4 Er1 N2 C11 -116.6(6) . . . . ?
O1 Er1 N2 C11 -2.3(9) 7 . . . ?
O6 Er1 N2 C11 106.8(6) . . . . ?
O1 Er1 N2 C11 178.9(5) . . . . ?
N1 Er1 N2 C11 175.1(6) . . . . ?
Er1 Er1 N2 C11 -179.7(5) 7 . . . ?
C9 N1 C1 C6 2.8(12) . . . . ?
Er1 N1 C1 C6 -173.4(6) . . . . ?
C9 N1 C1 C2 -179.7(7) . . . . ?
Er1 N1 C1 C2 4.1(9) . . . . ?
Er1 O1 C2 C3 -4.5(12) 7 . . . ?
Er1 O1 C2 C3 174.7(7) . . . . ?
Er1 O1 C2 C1 177.5(5) 7 . . . ?
Er1 O1 C2 C1 -3.3(9) . . . . ?
N1 C1 C2 O1 -0.7(11) . . . . ?
C6 C1 C2 O1 176.9(7) . . . . ?
N1 C1 C2 C3 -178.8(7) . . . . ?
C6 C1 C2 C3 -1.3(12) . . . . ?
O1 C2 C3 C4 -178.2(9) . . . . ?
C1 C2 C3 C4 -0.2(13) . . . . ?
C2 C3 C4 C5 1.5(16) . . . . ?
C3 C4 C5 C6 -1.2(17) . . . . ?
C4 C5 C6 C7 -178.6(10) . . . . ?
C4 C5 C6 C1 -0.3(15) . . . . ?
N1 C1 C6 C5 179.0(8) . . . . ?
C2 C1 C6 C5 1.6(13) . . . . ?
N1 C1 C6 C7 -2.6(13) . . . . ?
C2 C1 C6 C7 -180.0(8) . . . . ?
C5 C6 C7 C8 178.9(10) . . . . ?
C1 C6 C7 C8 0.6(14) . . . . ?
C6 C7 C8 C9 1.1(14) . . . . ?
C1 N1 C9 C8 -0.9(12) . . . . ?
Er1 N1 C9 C8 174.9(6) . . . . ?
C1 N1 C9 C10 -175.7(7) . . . . ?
Er1 N1 C9 C10 0.1(10) . . . . ?
C7 C8 C9 N1 -1.0(13) . . . . ?
C7 C8 C9 C10 173.5(8) . . . . ?
C11 N2 C10 C9 -178.7(7) . . . . ?
Er1 N2 C10 C9 -9.0(9) . . . . ?
N1 C9 C10 N2 6.4(11) . . . . ?
C8 C9 C10 N2 -168.6(8) . . . . ?
C10 N2 C11 C12 -128.6(8) . . . . ?
Er1 N2 C11 C12 62.8(9) . . . . ?
C10 N2 C11 C16 55.0(10) . . . . ?
Er1 N2 C11 C16 -113.6(7) . . . . ?
C16 C11 C12 C13 0.1(12) . . . . ?
N2 C11 C12 C13 -176.3(7) . . . . ?
C11 C12 C13 C14 1.1(13) . . . . ?
C17 O2 C14 C13 -170.4(8) . . . . ?
C17 O2 C14 C15 7.9(12) . . . . ?
C12 C13 C14 O2 177.1(7) . . . . ?
C12 C13 C14 C15 -1.3(12) . . . . ?
O2 C14 C15 C16 -178.0(8) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C12 C11 C16 C15 -1.1(12) . . . . ?
N2 C11 C16 C15 175.3(7) . . . . ?
C14 C15 C16 C11 0.9(12) . . . . ?
C23 C18 C19 C20 0.4(19) . . . . ?
C18 C19 C20 C21 8(2) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C21 C22 C23 C18 12.3(16) . . . . ?
C21 C22 C23 C24 -178.4(10) . . . . ?
C19 C18 C23 C22 -10.1(15) . . . . ?
C19 C18 C23 C24 -179.1(9) . . . . ?
Er1 O3 C24 C25 1.0(13) . . . . ?
Er1 O3 C24 C23 -177.8(5) . . . . ?
C22 C23 C24 O3 -3.1(12) . . . . ?
C18 C23 C24 O3 165.3(9) . . . . ?
C22 C23 C24 C25 178.0(9) . . . . ?
C18 C23 C24 C25 -13.5(13) . . . . ?
O3 C24 C25 C26 0.7(13) . . . . ?
C23 C24 C25 C26 179.4(8) . . . . ?
Er1 O4 C26 C25 -23.2(12) . . . . ?
Er1 O4 C26 C27 155.4(5) . . . . ?
C24 C25 C26 O4 9.7(13) . . . . ?
C24 C25 C26 C27 -168.8(7) . . . . ?
O4 C26 C27 C28 -161.7(8) . . . . ?
C25 C26 C27 C28 17.0(12) . . . . ?
O4 C26 C27 C32 10.6(11) . . . . ?
C25 C26 C27 C32 -170.8(8) . . . . ?
C32 C27 C28 C29 0.0(12) . . . . ?
C26 C27 C28 C29 172.4(8) . . . . ?
C27 C28 C29 C30 -0.4(13) . . . . ?
C28 C29 C30 C31 2.1(14) . . . . ?
C29 C30 C31 C32 -3.2(14) . . . . ?
C30 C31 C32 C27 2.9(13) . . . . ?
C28 C27 C32 C31 -1.2(12) . . . . ?
C26 C27 C32 C31 -173.9(7) . . . . ?
C38 C33 C34 C35 1.8(15) . . . . ?
C33 C34 C35 C36 -1.2(15) . . . . ?
C34 C35 C36 C37 -1.2(15) . . . . ?
C35 C36 C37 C38 3.1(14) . . . . ?
C34 C33 C38 C37 0.0(13) . . . . ?
C34 C33 C38 C39 177.4(8) . . . . ?
C36 C37 C38 C33 -2.5(13) . . . . ?
C36 C37 C38 C39 -179.7(7) . . . . ?
Er1 O5 C39 C40 -12.6(12) . . . . ?
Er1 O5 C39 C38 170.7(5) . . . . ?
C33 C38 C39 O5 23.9(10) . . . . ?
C37 C38 C39 O5 -158.9(7) . . . . ?
C33 C38 C39 C40 -152.9(8) . . . . ?
C37 C38 C39 C40 24.3(11) . . . . ?
O5 C39 C40 C41 2.3(12) . . . . ?
C38 C39 C40 C41 178.8(7) . . . . ?
Er1 O6 C41 C40 1.4(12) . . . . ?
Er1 O6 C41 C42 -178.7(5) . . . . ?
C39 C40 C41 O6 2.7(12) . . . . ?
C39 C40 C41 C42 -177.3(7) . . . . ?
O6 C41 C42 C43 -164.8(7) . . . . ?
C40 C41 C42 C43 15.1(11) . . . . ?
O6 C41 C42 C47 13.7(10) . . . . ?
C40 C41 C42 C47 -166.4(7) . . . . ?
C47 C42 C43 C44 2.4(12) . . . . ?
C41 C42 C43 C44 -179.1(8) . . . . ?
C42 C43 C44 C45 -2.7(14) . . . . ?
C43 C44 C45 C46 1.2(15) . . . . ?
C44 C45 C46 C47 0.6(16) . . . . ?
C45 C46 C47 C42 -0.9(15) . . . . ?
C43 C42 C47 C46 -0.6(13) . . . . ?
C41 C42 C47 C46 -179.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1445030'
_audit_update_record             
;
2016-01-03 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H74 Ho2 N4 O12'
_chemical_formula_weight         1805.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.4279(13)
_cell_length_b                   17.0871(17)
_cell_length_c                   20.256(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.838(3)
_cell_angle_gamma                90.00
_cell_volume                     3884.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12150
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7875
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_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 XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39123
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.55
_reflns_number_total             8872
_reflns_number_gt                8093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0252P)²+2.9184P] 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         8872
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.006
_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 0.381001(8) 0.919268(5) 0.989734(5) 0.02288(4) Uani 1 1 d . . .
O1 O 0.41886(13) 1.05473(8) 0.97265(8) 0.0266(3) Uani 1 1 d . . .
O2 O 0.14516(18) 0.53195(11) 1.06488(11) 0.0501(5) Uani 1 1 d . . .
O3 O 0.36615(15) 0.93741(9) 0.87583(8) 0.0335(4) Uani 1 1 d . . .
O4 O 0.44613(13) 0.80713(8) 0.94377(8) 0.0282(3) Uani 1 1 d . . .
O5 O 0.39979(13) 0.83831(8) 1.08191(7) 0.0285(3) Uani 1 1 d . . .
O6 O 0.31872(14) 0.98709(9) 1.07491(8) 0.0319(3) Uani 1 1 d . . .
N1 N 0.19759(15) 0.99143(10) 0.94307(9) 0.0270(4) Uani 1 1 d . . .
N2 N 0.17805(16) 0.83903(10) 0.97491(9) 0.0296(4) Uani 1 1 d . . .
C1 C 0.21141(19) 1.06703(12) 0.92655(11) 0.0272(4) Uani 1 1 d . . .
C2 C 0.32906(19) 1.09999(12) 0.94338(11) 0.0264(4) Uani 1 1 d . . .
C3 C 0.3414(2) 1.17790(12) 0.92770(12) 0.0313(5) Uani 1 1 d . . .
H3 H 0.4172 1.2022 0.9401 0.038 Uiso 1 1 calc R . .
C4 C 0.2450(2) 1.22196(13) 0.89390(13) 0.0362(5) Uani 1 1 d . . .
H4 H 0.2578 1.2749 0.8829 0.043 Uiso 1 1 calc R . .
C5 C 0.1330(2) 1.19112(14) 0.87633(13) 0.0368(5) Uani 1 1 d . . .
H5 H 0.0695 1.2220 0.8527 0.044 Uiso 1 1 calc R . .
C6 C 0.1131(2) 1.11322(14) 0.89363(12) 0.0330(5) Uani 1 1 d . . .
C7 C 0.0002(2) 1.07654(15) 0.88124(15) 0.0441(6) Uani 1 1 d . . .
H7 H -0.0679 1.1050 0.8599 0.053 Uiso 1 1 calc R . .
C8 C -0.0116(2) 1.00082(16) 0.89972(15) 0.0465(7) Uani 1 1 d . . .
H8 H -0.0877 0.9765 0.8921 0.056 Uiso 1 1 calc R . .
C9 C 0.0904(2) 0.95904(13) 0.93035(13) 0.0340(5) Uani 1 1 d . . .
C10 C 0.0836(2) 0.87710(13) 0.95007(13) 0.0358(5) Uani 1 1 d . . .
H10 H 0.0082 0.8519 0.9444 0.043 Uiso 1 1 calc R . .
C11 C 0.1634(2) 0.76066(12) 0.99758(12) 0.0327(5) Uani 1 1 d . . .
C12 C 0.0673(2) 0.73875(15) 1.02684(15) 0.0449(6) Uani 1 1 d . . .
H12 H 0.0074 0.7761 1.0307 0.054 Uiso 1 1 calc R . .
C13 C 0.0577(3) 0.66313(16) 1.05050(16) 0.0499(7) Uani 1 1 d . . .
H13 H -0.0078 0.6491 1.0708 0.060 Uiso 1 1 calc R . .
C14 C 0.1450(2) 0.60803(15) 1.04419(14) 0.0424(6) Uani 1 1 d . . .
C15 C 0.2416(2) 0.63059(14) 1.01554(13) 0.0387(5) Uani 1 1 d . . .
H15 H 0.3019 0.5936 1.0116 0.046 Uiso 1 1 calc R . .
C16 C 0.2505(2) 0.70590(14) 0.99293(13) 0.0359(5) Uani 1 1 d . . .
H16 H 0.3173 0.7204 0.9739 0.043 Uiso 1 1 calc R . .
C17 C 0.0447(3) 0.50386(18) 1.09077(16) 0.0548(7) Uani 1 1 d . . .
H17A H -0.0291 0.5096 1.0566 0.066 Uiso 1 1 calc R . .
H17B H 0.0355 0.5339 1.1313 0.066 Uiso 1 1 calc R . .
C18 C 0.0678(3) 0.41875(17) 1.10815(18) 0.0637(9) Uani 1 1 d . . .
H18A H 0.0814 0.3903 1.0682 0.096 Uiso 1 1 calc R . .
H18B H -0.0012 0.3964 1.1237 0.096 Uiso 1 1 calc R . .
H18C H 0.1384 0.4142 1.1438 0.096 Uiso 1 1 calc R . .
C19 C 0.3043(2) 1.01961(16) 0.76053(14) 0.0445(6) Uani 1 1 d . . .
H19 H 0.3098 1.0455 0.8025 0.053 Uiso 1 1 calc R . .
C20 C 0.2592(3) 1.05935(19) 0.70160(16) 0.0556(8) Uani 1 1 d . . .
H20 H 0.2353 1.1124 0.7034 0.067 Uiso 1 1 calc R . .
C21 C 0.2492(3) 1.02276(19) 0.64121(16) 0.0605(9) Uani 1 1 d . . .
H21 H 0.2166 1.0498 0.6010 0.073 Uiso 1 1 calc R . .
C22 C 0.2861(3) 0.94697(19) 0.63853(15) 0.0574(8) Uani 1 1 d . . .
H22 H 0.2794 0.9215 0.5963 0.069 Uiso 1 1 calc R . .
C23 C 0.3333(3) 0.90694(16) 0.69719(13) 0.0463(6) Uani 1 1 d . . .
H23 H 0.3601 0.8546 0.6946 0.056 Uiso 1 1 calc R . .
C24 C 0.3416(2) 0.94211(14) 0.75887(12) 0.0325(5) Uani 1 1 d . . .
C25 C 0.37919(19) 0.89966(13) 0.82425(11) 0.0279(4) Uani 1 1 d . . .
C26 C 0.4225(2) 0.82318(13) 0.82659(12) 0.0333(5) Uani 1 1 d . . .
H26 H 0.4301 0.7986 0.7855 0.040 Uiso 1 1 calc R . .
C27 C 0.45492(18) 0.78117(12) 0.88585(11) 0.0274(4) Uani 1 1 d . . .
C28 C 0.5041(2) 0.69982(13) 0.88412(12) 0.0324(5) Uani 1 1 d . . .
C29 C 0.5119(3) 0.66123(15) 0.82460(15) 0.0478(7) Uani 1 1 d . . .
H29 H 0.4850 0.6866 0.7828 0.057 Uiso 1 1 calc R . .
C30 C 0.5585(3) 0.58641(16) 0.82547(18) 0.0571(8) Uani 1 1 d . . .
H30 H 0.5626 0.5609 0.7843 0.069 Uiso 1 1 calc R . .
C31 C 0.5982(3) 0.54912(17) 0.88463(18) 0.0598(9) Uani 1 1 d . . .
H31 H 0.6315 0.4982 0.8849 0.072 Uiso 1 1 calc R . .
C32 C 0.5901(3) 0.58544(17) 0.94429(19) 0.0678(11) Uani 1 1 d . . .
H32 H 0.6161 0.5590 0.9857 0.081 Uiso 1 1 calc R . .
C33 C 0.5439(3) 0.66075(15) 0.94397(15) 0.0508(7) Uani 1 1 d . . .
H33 H 0.5395 0.6857 0.9854 0.061 Uiso 1 1 calc R . .
C34 C 0.4740(2) 0.70875(14) 1.16066(13) 0.0363(5) Uani 1 1 d . . .
H34 H 0.4379 0.7004 1.1150 0.044 Uiso 1 1 calc R . .
C35 C 0.5262(2) 0.64629(15) 1.19926(14) 0.0424(6) Uani 1 1 d . . .
H35 H 0.5254 0.5956 1.1800 0.051 Uiso 1 1 calc R . .
C36 C 0.5794(2) 0.65793(16) 1.26576(14) 0.0441(6) Uani 1 1 d . . .
H36 H 0.6142 0.6151 1.2924 0.053 Uiso 1 1 calc R . .
C37 C 0.5817(3) 0.73152(17) 1.29313(14) 0.0470(6) Uani 1 1 d . . .
H37 H 0.6196 0.7398 1.3385 0.056 Uiso 1 1 calc R . .
C38 C 0.5290(2) 0.79384(15) 1.25494(12) 0.0384(5) Uani 1 1 d . . .
H38 H 0.5304 0.8444 1.2746 0.046 Uiso 1 1 calc R . .
C39 C 0.4741(2) 0.78335(13) 1.18824(12) 0.0304(5) Uani 1 1 d . . .
C40 C 0.41781(19) 0.84961(12) 1.14517(11) 0.0277(4) Uani 1 1 d . . .
C41 C 0.3882(2) 0.91883(13) 1.17522(12) 0.0330(5) Uani 1 1 d . . .
H41 H 0.4018 0.9216 1.2229 0.040 Uiso 1 1 calc R . .
C42 C 0.33943(18) 0.98423(13) 1.13821(12) 0.0284(4) Uani 1 1 d . . .
C43 C 0.30843(19) 1.05697(14) 1.17267(12) 0.0311(5) Uani 1 1 d . . .
C44 C 0.2998(3) 1.05967(18) 1.23973(14) 0.0473(7) Uani 1 1 d . . .
H44 H 0.3132 1.0136 1.2664 0.057 Uiso 1 1 calc R . .
C45 C 0.2716(3) 1.1297(2) 1.26862(16) 0.0595(9) Uani 1 1 d . . .
H45 H 0.2673 1.1314 1.3150 0.071 Uiso 1 1 calc R . .
C46 C 0.2501(3) 1.19617(18) 1.23035(17) 0.0538(8) Uani 1 1 d . . .
H46 H 0.2311 1.2437 1.2502 0.065 Uiso 1 1 calc R . .
C47 C 0.2562(2) 1.19389(15) 1.16330(16) 0.0456(6) Uani 1 1 d . . .
H47 H 0.2400 1.2397 1.1366 0.055 Uiso 1 1 calc R . .
C48 C 0.2858(2) 1.12478(13) 1.13444(14) 0.0362(5) Uani 1 1 d . . .
H48 H 0.2906 1.1238 1.0881 0.043 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 O6 2.2996(16) . ?
Ho1 O5 2.3011(15) . ?
Ho1 O3 2.3024(16) . ?
Ho1 O4 2.3136(14) . ?
Ho1 O1 2.3138(14) 3_677 ?
Ho1 O1 2.3918(14) . ?
Ho1 N1 2.4621(17) . ?
Ho1 N2 2.6622(19) . ?
Ho1 Ho1 3.8415(3) 3_677 ?
O1 C2 1.332(2) . ?
O1 Ho1 2.3138(14) 3_677 ?
O2 C14 1.366(3) . ?
O2 C17 1.432(3) . ?
O3 C25 1.260(3) . ?
O4 C27 1.276(3) . ?
O5 C40 1.274(3) . ?
O6 C42 1.260(3) . ?
N1 C9 1.324(3) . ?
N1 C1 1.351(3) . ?
N2 C10 1.280(3) . ?
N2 C11 1.436(3) . ?
C1 C6 1.432(3) . ?
C1 C2 1.438(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C7 C8 1.361(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.462(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.382(3) . ?
C11 C12 1.393(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.386(4) . ?
C19 C24 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.359(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.500(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.502(3) . ?
C28 C33 1.384(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C39 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.499(3) . ?
C40 C41 1.401(3) . ?
C41 C42 1.402(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.500(3) . ?
C43 C44 1.381(4) . ?
C43 C48 1.391(3) . ?
C44 C45 1.397(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ho1 O5 71.88(5) . . ?
O6 Ho1 O3 135.16(5) . . ?
O5 Ho1 O3 150.70(5) . . ?
O6 Ho1 O4 152.58(5) . . ?
O5 Ho1 O4 80.83(5) . . ?
O3 Ho1 O4 71.15(5) . . ?
O6 Ho1 O1 94.72(6) . 3_677 ?
O5 Ho1 O1 84.98(5) . 3_677 ?
O3 Ho1 O1 100.73(6) . 3_677 ?
O4 Ho1 O1 85.34(5) . 3_677 ?
O6 Ho1 O1 73.19(6) . . ?
O5 Ho1 O1 135.02(5) . . ?
O3 Ho1 O1 72.90(5) . . ?
O4 Ho1 O1 131.50(5) . . ?
O1 Ho1 O1 70.57(6) 3_677 . ?
O6 Ho1 N1 71.00(6) . . ?
O5 Ho1 N1 123.74(6) . . ?
O3 Ho1 N1 69.56(6) . . ?
O4 Ho1 N1 125.12(6) . . ?
O1 Ho1 N1 138.39(5) 3_677 . ?
O1 Ho1 N1 67.91(5) . . ?
O6 Ho1 N2 87.60(6) . . ?
O5 Ho1 N2 74.24(6) . . ?
O3 Ho1 N2 93.31(6) . . ?
O4 Ho1 N2 82.38(6) . . ?
O1 Ho1 N2 157.27(5) 3_677 . ?
O1 Ho1 N2 131.26(5) . . ?
N1 Ho1 N2 63.51(6) . . ?
O6 Ho1 Ho1 82.50(4) . 3_677 ?
O5 Ho1 Ho1 112.81(4) . 3_677 ?
O3 Ho1 Ho1 85.93(4) . 3_677 ?
O4 Ho1 Ho1 111.32(4) . 3_677 ?
O1 Ho1 Ho1 35.96(3) 3_677 3_677 ?
O1 Ho1 Ho1 34.61(3) . 3_677 ?
N1 Ho1 Ho1 102.48(4) . 3_677 ?
N2 Ho1 Ho1 165.05(4) . 3_677 ?
C2 O1 Ho1 131.78(13) . 3_677 ?
C2 O1 Ho1 118.76(13) . . ?
Ho1 O1 Ho1 109.43(5) 3_677 . ?
C14 O2 C17 118.5(2) . . ?
C25 O3 Ho1 139.81(14) . . ?
C27 O4 Ho1 138.16(13) . . ?
C40 O5 Ho1 134.27(13) . . ?
C42 O6 Ho1 135.92(14) . . ?
C9 N1 C1 119.89(19) . . ?
C9 N1 Ho1 123.69(14) . . ?
C1 N1 Ho1 116.31(14) . . ?
C10 N2 C11 117.3(2) . . ?
C10 N2 Ho1 115.80(15) . . ?
C11 N2 Ho1 126.57(14) . . ?
N1 C1 C6 121.6(2) . . ?
N1 C1 C2 117.60(18) . . ?
C6 C1 C2 120.8(2) . . ?
O1 C2 C3 123.9(2) . . ?
O1 C2 C1 119.06(18) . . ?
C3 C2 C1 117.02(19) . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 124.1(2) . . ?
C5 C6 C1 119.2(2) . . ?
C7 C6 C1 116.6(2) . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.2(2) . . ?
N1 C9 C10 116.3(2) . . ?
C8 C9 C10 121.5(2) . . ?
N2 C10 C9 120.6(2) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 N2 118.7(2) . . ?
C12 C11 N2 122.4(2) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O2 C14 C15 115.8(2) . . ?
O2 C14 C13 125.0(2) . . ?
C15 C14 C13 119.2(2) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O2 C17 C18 106.9(3) . . ?
O2 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C24 C19 H19 119.6 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 117.9(2) . . ?
C23 C24 C25 123.4(2) . . ?
C19 C24 C25 118.4(2) . . ?
O3 C25 C26 123.2(2) . . ?
O3 C25 C24 115.2(2) . . ?
C26 C25 C24 121.6(2) . . ?
C27 C26 C25 123.3(2) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
O4 C27 C26 124.1(2) . . ?
O4 C27 C28 115.96(19) . . ?
C26 C27 C28 119.9(2) . . ?
C33 C28 C29 117.8(2) . . ?
C33 C28 C27 119.3(2) . . ?
C29 C28 C27 123.0(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.8(3) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C39 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C39 C34 H34 119.7 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 118.3(2) . . ?
C38 C39 C40 122.3(2) . . ?
C34 C39 C40 119.4(2) . . ?
O5 C40 C41 124.0(2) . . ?
O5 C40 C39 116.21(19) . . ?
C41 C40 C39 119.8(2) . . ?
C40 C41 C42 123.0(2) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
O6 C42 C41 123.7(2) . . ?
O6 C42 C43 115.19(19) . . ?
C41 C42 C43 121.1(2) . . ?
C44 C43 C48 118.7(2) . . ?
C44 C43 C42 123.5(2) . . ?
C48 C43 C42 117.8(2) . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?

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
O6 Ho1 O1 C2 -80.34(15) . . . . ?
O5 Ho1 O1 C2 -120.71(15) . . . . ?
O3 Ho1 O1 C2 69.88(15) . . . . ?
O4 Ho1 O1 C2 113.53(15) . . . . ?
O1 Ho1 O1 C2 178.25(19) 3_677 . . . ?
N1 Ho1 O1 C2 -4.49(14) . . . . ?
N2 Ho1 O1 C2 -9.20(18) . . . . ?
Ho1 Ho1 O1 C2 178.25(19) 3_677 . . . ?
O6 Ho1 O1 Ho1 101.41(7) . . . 3_677 ?
O5 Ho1 O1 Ho1 61.04(10) . . . 3_677 ?
O3 Ho1 O1 Ho1 -108.37(7) . . . 3_677 ?
O4 Ho1 O1 Ho1 -64.71(9) . . . 3_677 ?
O1 Ho1 O1 Ho1 0.0 3_677 . . 3_677 ?
N1 Ho1 O1 Ho1 177.26(8) . . . 3_677 ?
N2 Ho1 O1 Ho1 172.55(6) . . . 3_677 ?
O6 Ho1 O3 C25 -165.1(2) . . . . ?
O5 Ho1 O3 C25 -12.1(3) . . . . ?
O4 Ho1 O3 C25 5.6(2) . . . . ?
O1 Ho1 O3 C25 86.9(2) 3_677 . . . ?
O1 Ho1 O3 C25 152.5(2) . . . . ?
N1 Ho1 O3 C25 -135.3(2) . . . . ?
N2 Ho1 O3 C25 -75.2(2) . . . . ?
Ho1 Ho1 O3 C25 119.8(2) 3_677 . . . ?
O6 Ho1 O4 C27 162.45(18) . . . . ?
O5 Ho1 O4 C27 168.1(2) . . . . ?
O3 Ho1 O4 C27 -3.3(2) . . . . ?
O1 Ho1 O4 C27 -106.3(2) 3_677 . . . ?
O1 Ho1 O4 C27 -47.5(2) . . . . ?
N1 Ho1 O4 C27 43.0(2) . . . . ?
N2 Ho1 O4 C27 92.9(2) . . . . ?
Ho1 Ho1 O4 C27 -80.9(2) 3_677 . . . ?
O6 Ho1 O5 C40 -28.20(19) . . . . ?
O3 Ho1 O5 C40 171.48(17) . . . . ?
O4 Ho1 O5 C40 154.5(2) . . . . ?
O1 Ho1 O5 C40 68.44(19) 3_677 . . . ?
O1 Ho1 O5 C40 12.5(2) . . . . ?
N1 Ho1 O5 C40 -79.1(2) . . . . ?
N2 Ho1 O5 C40 -120.9(2) . . . . ?
Ho1 Ho1 O5 C40 45.1(2) 3_677 . . . ?
O5 Ho1 O6 C42 25.6(2) . . . . ?
O3 Ho1 O6 C42 -167.96(19) . . . . ?
O4 Ho1 O6 C42 31.4(3) . . . . ?
O1 Ho1 O6 C42 -57.6(2) 3_677 . . . ?
O1 Ho1 O6 C42 -125.6(2) . . . . ?
N1 Ho1 O6 C42 162.5(2) . . . . ?
N2 Ho1 O6 C42 99.8(2) . . . . ?
Ho1 Ho1 O6 C42 -91.5(2) 3_677 . . . ?
O6 Ho1 N1 C9 -99.64(19) . . . . ?
O5 Ho1 N1 C9 -48.4(2) . . . . ?
O3 Ho1 N1 C9 102.13(19) . . . . ?
O4 Ho1 N1 C9 55.3(2) . . . . ?
O1 Ho1 N1 C9 -174.78(17) 3_677 . . . ?
O1 Ho1 N1 C9 -178.7(2) . . . . ?
N2 Ho1 N1 C9 -2.63(18) . . . . ?
Ho1 Ho1 N1 C9 -177.08(18) 3_677 . . . ?
O6 Ho1 N1 C1 84.27(16) . . . . ?
O5 Ho1 N1 C1 135.55(14) . . . . ?
O3 Ho1 N1 C1 -73.96(15) . . . . ?
O4 Ho1 N1 C1 -120.83(15) . . . . ?
O1 Ho1 N1 C1 9.1(2) 3_677 . . . ?
O1 Ho1 N1 C1 5.24(14) . . . . ?
N2 Ho1 N1 C1 -178.71(17) . . . . ?
Ho1 Ho1 N1 C1 6.83(16) 3_677 . . . ?
O6 Ho1 N2 C10 70.49(18) . . . . ?
O5 Ho1 N2 C10 142.34(18) . . . . ?
O3 Ho1 N2 C10 -64.62(18) . . . . ?
O4 Ho1 N2 C10 -135.09(18) . . . . ?
O1 Ho1 N2 C10 167.00(17) 3_677 . . . ?
O1 Ho1 N2 C10 5.4(2) . . . . ?
N1 Ho1 N2 C10 0.57(17) . . . . ?
Ho1 Ho1 N2 C10 22.0(3) 3_677 . . . ?
O6 Ho1 N2 C11 -103.24(18) . . . . ?
O5 Ho1 N2 C11 -31.40(17) . . . . ?
O3 Ho1 N2 C11 121.64(17) . . . . ?
O4 Ho1 N2 C11 51.17(17) . . . . ?
O1 Ho1 N2 C11 -6.7(3) 3_677 . . . ?
O1 Ho1 N2 C11 -168.30(16) . . . . ?
N1 Ho1 N2 C11 -173.17(19) . . . . ?
Ho1 Ho1 N2 C11 -151.71(14) 3_677 . . . ?
C9 N1 C1 C6 -1.8(3) . . . . ?
Ho1 N1 C1 C6 174.49(17) . . . . ?
C9 N1 C1 C2 178.1(2) . . . . ?
Ho1 N1 C1 C2 -5.7(3) . . . . ?
Ho1 O1 C2 C3 1.3(3) 3_677 . . . ?
Ho1 O1 C2 C3 -176.44(17) . . . . ?
Ho1 O1 C2 C1 -178.74(14) 3_677 . . . ?
Ho1 O1 C2 C1 3.5(3) . . . . ?
N1 C1 C2 O1 1.6(3) . . . . ?
C6 C1 C2 O1 -178.5(2) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
O1 C2 C3 C4 176.8(2) . . . . ?
C1 C2 C3 C4 -3.1(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C4 C5 C6 C1 -2.7(4) . . . . ?
N1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
N1 C1 C6 C7 2.0(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C1 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C1 N1 C9 C8 0.0(4) . . . . ?
Ho1 N1 C9 C8 -175.9(2) . . . . ?
C1 N1 C9 C10 -179.8(2) . . . . ?
Ho1 N1 C9 C10 4.2(3) . . . . ?
C7 C8 C9 N1 1.4(4) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C11 N2 C10 C9 175.6(2) . . . . ?
Ho1 N2 C10 C9 1.2(3) . . . . ?
N1 C9 C10 N2 -3.5(4) . . . . ?
C8 C9 C10 N2 176.6(3) . . . . ?
C10 N2 C11 C16 148.2(2) . . . . ?
Ho1 N2 C11 C16 -38.2(3) . . . . ?
C10 N2 C11 C12 -34.8(3) . . . . ?
Ho1 N2 C11 C12 138.9(2) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
N2 C11 C12 C13 -177.7(2) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C17 O2 C14 C15 -176.1(2) . . . . ?
C17 O2 C14 C13 4.7(4) . . . . ?
C12 C13 C14 O2 -179.4(3) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
O2 C14 C15 C16 180.0(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C12 C11 C16 C15 1.3(4) . . . . ?
N2 C11 C16 C15 178.4(2) . . . . ?
C14 O2 C17 C18 178.9(3) . . . . ?
C24 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C22 C23 C24 C19 -1.7(4) . . . . ?
C22 C23 C24 C25 173.2(3) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C19 C24 C25 -174.5(3) . . . . ?
Ho1 O3 C25 C26 -5.5(4) . . . . ?
Ho1 O3 C25 C24 172.99(16) . . . . ?
C23 C24 C25 O3 -170.5(2) . . . . ?
C19 C24 C25 O3 4.4(3) . . . . ?
C23 C24 C25 C26 8.0(4) . . . . ?
C19 C24 C25 C26 -177.2(2) . . . . ?
O3 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C27 -178.1(2) . . . . ?
Ho1 O4 C27 C26 1.1(3) . . . . ?
Ho1 O4 C27 C28 -178.98(14) . . . . ?
C25 C26 C27 O4 1.7(4) . . . . ?
C25 C26 C27 C28 -178.2(2) . . . . ?
O4 C27 C28 C33 -4.4(3) . . . . ?
C26 C27 C28 C33 175.5(2) . . . . ?
O4 C27 C28 C29 175.7(2) . . . . ?
C26 C27 C28 C29 -4.4(3) . . . . ?
C33 C28 C29 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 179.7(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C27 C28 C33 C32 -179.9(3) . . . . ?
C31 C32 C33 C28 0.8(6) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C34 -0.4(4) . . . . ?
C37 C38 C39 C40 -179.1(2) . . . . ?
C35 C34 C39 C38 0.8(4) . . . . ?
C35 C34 C39 C40 179.6(2) . . . . ?
Ho1 O5 C40 C41 25.0(3) . . . . ?
Ho1 O5 C40 C39 -155.07(15) . . . . ?
C38 C39 C40 O5 161.5(2) . . . . ?
C34 C39 C40 O5 -17.1(3) . . . . ?
C38 C39 C40 C41 -18.5(3) . . . . ?
C34 C39 C40 C41 162.8(2) . . . . ?
O5 C40 C41 C42 -2.5(4) . . . . ?
C39 C40 C41 C42 177.6(2) . . . . ?
Ho1 O6 C42 C41 -19.0(3) . . . . ?
Ho1 O6 C42 C43 160.76(15) . . . . ?
C40 C41 C42 O6 -0.6(4) . . . . ?
C40 C41 C42 C43 179.6(2) . . . . ?
O6 C42 C43 C44 165.3(2) . . . . ?
C41 C42 C43 C44 -14.9(3) . . . . ?
O6 C42 C43 C48 -13.8(3) . . . . ?
C41 C42 C43 C48 166.0(2) . . . . ?
C48 C43 C44 C45 -1.5(4) . . . . ?
C42 C43 C44 C45 179.4(3) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C46 C47 C48 C43 0.7(4) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
C42 C43 C48 C47 179.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1445529'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H74 N4 O12 Tb2'
_chemical_formula_weight         1793.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.4739(19)
_cell_length_b                   17.081(3)
_cell_length_c                   21.323(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.668(7)
_cell_angle_gamma                90.00
_cell_volume                     3910.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6394
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_T_max  0.8074
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_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 XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40611
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6903
_reflns_number_gt                5739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.1828P)²+50.0000P] 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         6903
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2860
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Tb1 Tb 0.89044(5) 0.08155(3) 0.00995(3) 0.0302(3) Uani 1 1 d . . .
O1 O 0.9442(8) -0.0561(5) 0.0276(4) 0.0350(18) Uani 1 1 d . . .
O2 O 0.5793(11) 0.4684(6) -0.0643(6) 0.060(3) Uani 1 1 d . . .
O3 O 1.0032(8) 0.1944(5) 0.0575(4) 0.0370(19) Uani 1 1 d . . .
O4 O 0.9858(8) 0.0635(5) 0.1239(4) 0.0377(19) Uani 1 1 d . . .
O5 O 0.8171(8) 0.1624(5) -0.0832(4) 0.0343(18) Uani 1 1 d . . .
O6 O 0.7444(8) 0.0129(5) -0.0758(4) 0.040(2) Uani 1 1 d . . .
N1 N 0.7520(10) 0.0088(6) 0.0571(5) 0.035(2) Uani 1 1 d . . .
N2 N 0.7001(10) 0.1599(6) 0.0246(5) 0.039(2) Uani 1 1 d . . .
C1 C 0.7830(12) -0.0686(7) 0.0735(6) 0.036(3) Uani 1 1 d . . .
C2 C 0.8859(12) -0.1013(7) 0.0570(6) 0.035(3) Uani 1 1 d . . .
C3 C 0.9127(12) -0.1784(7) 0.0739(7) 0.039(3) Uani 1 1 d . . .
H3 H 0.9762 -0.2030 0.0619 0.047 Uiso 1 1 calc R . .
C4 C 0.8516(12) -0.2221(7) 0.1075(7) 0.040(3) Uani 1 1 d . . .
H4 H 0.8763 -0.2749 0.1190 0.049 Uiso 1 1 calc R . .
C5 C 0.7566(13) -0.1914(8) 0.1247(7) 0.047(3) Uani 1 1 d . . .
H5 H 0.7174 -0.2220 0.1488 0.056 Uiso 1 1 calc R . .
C6 C 0.7178(13) -0.1138(8) 0.1060(6) 0.042(3) Uani 1 1 d . . .
C7 C 0.6211(14) -0.0783(8) 0.1190(9) 0.053(4) Uani 1 1 d . . .
H7 H 0.5776 -0.1065 0.1423 0.064 Uiso 1 1 calc R . .
C8 C 0.5859(16) -0.0015(10) 0.0984(9) 0.061(4) Uani 1 1 d . . .
H8 H 0.5145 0.0217 0.1036 0.073 Uiso 1 1 calc R . .
C9 C 0.6581(12) 0.0389(7) 0.0707(6) 0.037(3) Uani 1 1 d . . .
C10 C 0.6287(14) 0.1216(9) 0.0485(7) 0.048(3) Uani 1 1 d . . .
H10 H 0.5570 0.1462 0.0521 0.057 Uiso 1 1 calc R . .
C11 C 0.6626(13) 0.2390(7) 0.0020(7) 0.041(3) Uani 1 1 d . . .
C12 C 0.5382(14) 0.2623(9) -0.0273(8) 0.055(4) Uani 1 1 d . . .
H12 H 0.4740 0.2252 -0.0317 0.066 Uiso 1 1 calc R . .
C13 C 0.5063(16) 0.3373(9) -0.0496(9) 0.057(4) Uani 1 1 d . . .
H13 H 0.4212 0.3521 -0.0687 0.068 Uiso 1 1 calc R . .
C14 C 0.6004(15) 0.3917(9) -0.0439(8) 0.053(4) Uani 1 1 d . . .
C15 C 0.7249(13) 0.3686(8) -0.0156(6) 0.040(3) Uani 1 1 d . . .
H15 H 0.7892 0.4056 -0.0110 0.048 Uiso 1 1 calc R . .
C16 C 0.7556(13) 0.2922(8) 0.0060(7) 0.044(3) Uani 1 1 d . . .
H16 H 0.8405 0.2765 0.0235 0.053 Uiso 1 1 calc R . .
C17 C 0.4525(16) 0.4971(10) -0.0902(10) 0.064(4) Uani 1 1 d . . .
H17A H 0.4132 0.4925 -0.0558 0.077 Uiso 1 1 calc R . .
H17B H 0.4025 0.4668 -0.1302 0.077 Uiso 1 1 calc R . .
C18 C 0.4603(19) 0.5821(9) -0.1083(9) 0.066(5) Uani 1 1 d . . .
H18A H 0.4959 0.6131 -0.0673 0.099 Uiso 1 1 calc R . .
H18B H 0.3767 0.6015 -0.1340 0.099 Uiso 1 1 calc R . .
H18C H 0.5134 0.5867 -0.1354 0.099 Uiso 1 1 calc R . .
C19 C 1.0422(15) -0.0189(9) 0.2384(7) 0.052(4) Uani 1 1 d . . .
H19 H 1.0047 -0.0440 0.1963 0.063 Uiso 1 1 calc R . .
C20 C 1.0570(17) -0.0592(10) 0.2978(8) 0.060(4) Uani 1 1 d . . .
H20 H 1.0304 -0.1121 0.2959 0.072 Uiso 1 1 calc R . .
C21 C 1.1090(19) -0.0235(11) 0.3581(8) 0.070(5) Uani 1 1 d . . .
H21 H 1.1175 -0.0509 0.3982 0.084 Uiso 1 1 calc R . .
C22 C 1.1493(18) 0.0525(11) 0.3607(7) 0.064(4) Uani 1 1 d . . .
H22 H 1.1866 0.0777 0.4028 0.076 Uiso 1 1 calc R . .
C23 C 1.1355(16) 0.0924(10) 0.3016(8) 0.058(4) Uani 1 1 d . . .
H23 H 1.1637 0.1450 0.3035 0.070 Uiso 1 1 calc R . .
C24 C 1.0824(12) 0.0571(8) 0.2416(6) 0.041(3) Uani 1 1 d . . .
C25 C 1.0550(12) 0.1004(7) 0.1753(6) 0.037(3) Uani 1 1 d . . .
C26 C 1.0968(12) 0.1764(7) 0.1734(6) 0.039(3) Uani 1 1 d . . .
H26 H 1.1475 0.1997 0.2144 0.047 Uiso 1 1 calc R . .
C27 C 1.0693(11) 0.2201(7) 0.1156(7) 0.038(3) Uani 1 1 d . . .
C28 C 1.1224(12) 0.3011(7) 0.1167(6) 0.036(3) Uani 1 1 d . . .
C29 C 1.1896(16) 0.3396(9) 0.1772(8) 0.058(4) Uani 1 1 d . . .
H29 H 1.2029 0.3139 0.2186 0.069 Uiso 1 1 calc R . .
C30 C 1.2359(19) 0.4133(9) 0.1771(10) 0.068(5) Uani 1 1 d . . .
H30 H 1.2831 0.4383 0.2180 0.082 Uiso 1 1 calc R . .
C31 C 1.2123(18) 0.4513(9) 0.1156(9) 0.062(4) Uani 1 1 d . . .
H31 H 1.2425 0.5030 0.1152 0.075 Uiso 1 1 calc R . .
C32 C 1.147(2) 0.4159(10) 0.0568(11) 0.081(6) Uani 1 1 d . . .
H32 H 1.1331 0.4423 0.0156 0.097 Uiso 1 1 calc R . .
C33 C 1.1013(18) 0.3409(9) 0.0571(9) 0.061(4) Uani 1 1 d . . .
H33 H 1.0546 0.3164 0.0159 0.073 Uiso 1 1 calc R . .
C34 C 0.8129(13) 0.2930(8) -0.1619(7) 0.043(3) Uani 1 1 d . . .
H34 H 0.8247 0.3021 -0.1161 0.051 Uiso 1 1 calc R . .
C35 C 0.8244(13) 0.3544(8) -0.2020(8) 0.049(3) Uani 1 1 d . . .
H35 H 0.8416 0.4055 -0.1835 0.059 Uiso 1 1 calc R . .
C36 C 0.8115(14) 0.3433(9) -0.2669(8) 0.052(4) Uani 1 1 d . . .
H36 H 0.8190 0.3865 -0.2932 0.062 Uiso 1 1 calc R . .
C37 C 0.7875(16) 0.2693(10) -0.2954(8) 0.057(4) Uani 1 1 d . . .
H37 H 0.7818 0.2610 -0.3405 0.068 Uiso 1 1 calc R . .
C38 C 0.7715(13) 0.2061(8) -0.2556(6) 0.044(3) Uani 1 1 d . . .
H38 H 0.7521 0.1553 -0.2746 0.052 Uiso 1 1 calc R . .
C39 C 0.7844(11) 0.2183(7) -0.1886(6) 0.035(3) Uani 1 1 d . . .
C40 C 0.7719(12) 0.1506(7) -0.1464(7) 0.037(3) Uani 1 1 d . . .
C41 C 0.7128(13) 0.0833(7) -0.1759(7) 0.040(3) Uani 1 1 d . . .
H41 H 0.6781 0.0815 -0.2234 0.048 Uiso 1 1 calc R . .
C42 C 0.7004(11) 0.0166(7) -0.1398(6) 0.035(3) Uani 1 1 d . . .
C43 C 0.6354(12) -0.0576(8) -0.1736(6) 0.038(3) Uani 1 1 d . . .
C44 C 0.5598(14) -0.0591(10) -0.2395(8) 0.053(4) Uani 1 1 d . . .
H44 H 0.5454 -0.0127 -0.2656 0.063 Uiso 1 1 calc R . .
C45 C 0.5033(17) -0.1301(11) -0.2684(8) 0.065(5) Uani 1 1 d . . .
H45 H 0.4536 -0.1318 -0.3147 0.078 Uiso 1 1 calc R . .
C46 C 0.5191(15) -0.1958(10) -0.2310(10) 0.064(5) Uani 1 1 d . . .
H46 H 0.4803 -0.2433 -0.2509 0.077 Uiso 1 1 calc R . .
C47 C 0.5932(14) -0.1938(9) -0.1622(9) 0.056(4) Uani 1 1 d . . .
H47 H 0.6016 -0.2386 -0.1345 0.067 Uiso 1 1 calc R . .
C48 C 0.6528(13) -0.1244(8) -0.1366(9) 0.052(4) Uani 1 1 d . . .
H48 H 0.7083 -0.1233 -0.0914 0.062 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
Tb1 O4 2.306(8) . ?
Tb1 O6 2.316(9) . ?
Tb1 O5 2.319(8) . ?
Tb1 O3 2.343(8) . ?
Tb1 O1 2.346(9) 3_755 ?
Tb1 O1 2.426(8) . ?
Tb1 N1 2.492(10) . ?
Tb1 N2 2.672(11) . ?
Tb1 Tb1 3.8750(11) 3_755 ?
O1 C2 1.316(15) . ?
O1 Tb1 2.346(9) 3_755 ?
O2 C14 1.373(19) . ?
O2 C17 1.45(2) . ?
O3 C27 1.280(15) . ?
O4 C25 1.271(16) . ?
O5 C40 1.279(15) . ?
O6 C42 1.280(15) . ?
N1 C9 1.315(16) . ?
N1 C1 1.382(16) . ?
N2 C10 1.286(18) . ?
N2 C11 1.448(16) . ?
C1 C6 1.414(18) . ?
C1 C2 1.457(18) . ?
C2 C3 1.372(18) . ?
C3 C4 1.385(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(2) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.49(2) . ?
C10 H10 0.9500 . ?
C11 C16 1.382(19) . ?
C11 C12 1.40(2) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(2) . ?
C15 C16 1.387(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.51(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.37(2) . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.35(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.527(18) . ?
C25 C26 1.390(18) . ?
C26 C27 1.379(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.509(17) . ?
C28 C33 1.38(2) . ?
C28 C29 1.41(2) . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.35(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.388(18) . ?
C34 C35 1.390(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.35(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.502(17) . ?
C40 C41 1.370(18) . ?
C41 C42 1.409(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.518(17) . ?
C43 C48 1.36(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.41(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.35(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.41(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.38(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O6 134.9(3) . . ?
O4 Tb1 O5 151.1(3) . . ?
O6 Tb1 O5 71.5(3) . . ?
O4 Tb1 O3 70.7(3) . . ?
O6 Tb1 O3 153.3(3) . . ?
O5 Tb1 O3 81.9(3) . . ?
O4 Tb1 O1 101.2(3) . 3_755 ?
O6 Tb1 O1 94.8(3) . 3_755 ?
O5 Tb1 O1 84.9(3) . 3_755 ?
O3 Tb1 O1 84.9(3) . 3_755 ?
O4 Tb1 O1 73.0(3) . . ?
O6 Tb1 O1 72.8(3) . . ?
O5 Tb1 O1 134.9(3) . . ?
O3 Tb1 O1 131.2(3) . . ?
O1 Tb1 O1 71.4(3) 3_755 . ?
O4 Tb1 N1 69.0(3) . . ?
O6 Tb1 N1 71.3(3) . . ?
O5 Tb1 N1 123.5(3) . . ?
O3 Tb1 N1 124.7(3) . . ?
O1 Tb1 N1 138.9(3) 3_755 . ?
O1 Tb1 N1 67.5(3) . . ?
O4 Tb1 N2 92.7(3) . . ?
O6 Tb1 N2 87.3(3) . . ?
O5 Tb1 N2 74.8(3) . . ?
O3 Tb1 N2 83.5(3) . . ?
O1 Tb1 N2 157.8(3) 3_755 . ?
O1 Tb1 N2 129.8(3) . . ?
N1 Tb1 N2 62.5(3) . . ?
O4 Tb1 Tb1 86.2(2) . 3_755 ?
O6 Tb1 Tb1 82.3(2) . 3_755 ?
O5 Tb1 Tb1 112.81(19) . 3_755 ?
O3 Tb1 Tb1 111.0(2) . 3_755 ?
O1 Tb1 Tb1 36.40(19) 3_755 3_755 ?
O1 Tb1 Tb1 35.02(19) . 3_755 ?
N1 Tb1 Tb1 102.5(2) . 3_755 ?
N2 Tb1 Tb1 164.1(2) . 3_755 ?
C2 O1 Tb1 131.5(8) . 3_755 ?
C2 O1 Tb1 119.9(8) . . ?
Tb1 O1 Tb1 108.6(3) 3_755 . ?
C14 O2 C17 119.0(13) . . ?
C27 O3 Tb1 138.5(8) . . ?
C25 O4 Tb1 139.7(8) . . ?
C40 O5 Tb1 134.3(7) . . ?
C42 O6 Tb1 136.0(8) . . ?
C9 N1 C1 118.5(10) . . ?
C9 N1 Tb1 125.6(8) . . ?
C1 N1 Tb1 115.8(8) . . ?
C10 N2 C11 116.8(12) . . ?
C10 N2 Tb1 116.9(9) . . ?
C11 N2 Tb1 126.0(8) . . ?
N1 C1 C6 120.8(11) . . ?
N1 C1 C2 117.6(11) . . ?
C6 C1 C2 121.6(12) . . ?
O1 C2 C3 125.7(12) . . ?
O1 C2 C1 118.8(11) . . ?
C3 C2 C1 115.5(11) . . ?
C2 C3 C4 123.1(12) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 121.8(12) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.1(12) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 123.6(12) . . ?
C7 C6 C1 117.6(12) . . ?
C5 C6 C1 118.8(13) . . ?
C6 C7 C8 120.9(13) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 117.3(14) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
N1 C9 C8 124.6(12) . . ?
N1 C9 C10 114.4(11) . . ?
C8 C9 C10 120.9(12) . . ?
N2 C10 C9 120.2(12) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C16 C11 C12 119.0(13) . . ?
C16 C11 N2 117.5(12) . . ?
C12 C11 N2 123.4(12) . . ?
C13 C12 C11 121.7(15) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.3(15) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O2 C14 C13 124.3(14) . . ?
O2 C14 C15 116.4(14) . . ?
C13 C14 C15 119.3(14) . . ?
C16 C15 C14 120.7(13) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 119.9(13) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O2 C17 C18 106.3(14) . . ?
O2 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O2 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.3(15) . . ?
C24 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.6(16) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.6(14) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 119.8(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(16) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.1(14) . . ?
C23 C24 C25 122.5(14) . . ?
C19 C24 C25 117.2(12) . . ?
O4 C25 C26 123.6(12) . . ?
O4 C25 C24 114.9(12) . . ?
C26 C25 C24 121.3(12) . . ?
C27 C26 C25 124.0(12) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
O3 C27 C26 123.4(11) . . ?
O3 C27 C28 115.3(11) . . ?
C26 C27 C28 121.2(11) . . ?
C33 C28 C29 118.2(13) . . ?
C33 C28 C27 119.8(12) . . ?
C29 C28 C27 122.0(12) . . ?
C30 C29 C28 121.1(16) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 118.7(16) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 121.4(15) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 119.7(19) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 120.9(16) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C39 C34 C35 120.0(12) . . ?
C39 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 121.6(14) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.7(12) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 118.4(13) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 120.4(13) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C34 C39 C38 118.8(12) . . ?
C34 C39 C40 121.3(11) . . ?
C38 C39 C40 119.9(12) . . ?
O5 C40 C41 124.5(11) . . ?
O5 C40 C39 114.9(11) . . ?
C41 C40 C39 120.5(12) . . ?
C40 C41 C42 123.9(12) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
O6 C42 C41 123.0(11) . . ?
O6 C42 C43 114.0(11) . . ?
C41 C42 C43 123.0(11) . . ?
C48 C43 C44 119.3(13) . . ?
C48 C43 C42 118.6(12) . . ?
C44 C43 C42 122.0(12) . . ?
C43 C44 C45 119.6(15) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.7(15) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.0(14) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 117.6(16) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C43 C48 C47 122.7(15) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?

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 Tb1 O1 C2 68.6(8) . . . . ?
O6 Tb1 O1 C2 -81.6(8) . . . . ?
O5 Tb1 O1 C2 -120.8(8) . . . . ?
O3 Tb1 O1 C2 111.9(8) . . . . ?
O1 Tb1 O1 C2 177.1(10) 3_755 . . . ?
N1 Tb1 O1 C2 -5.2(8) . . . . ?
N2 Tb1 O1 C2 -10.4(10) . . . . ?
Tb1 Tb1 O1 C2 177.1(10) 3_755 . . . ?
O4 Tb1 O1 Tb1 -108.5(4) . . . 3_755 ?
O6 Tb1 O1 Tb1 101.3(4) . . . 3_755 ?
O5 Tb1 O1 Tb1 62.2(5) . . . 3_755 ?
O3 Tb1 O1 Tb1 -65.2(5) . . . 3_755 ?
O1 Tb1 O1 Tb1 0.0 3_755 . . 3_755 ?
N1 Tb1 O1 Tb1 177.7(4) . . . 3_755 ?
N2 Tb1 O1 Tb1 172.5(3) . . . 3_755 ?
O4 Tb1 O3 C27 -2.6(11) . . . . ?
O6 Tb1 O3 C27 163.1(11) . . . . ?
O5 Tb1 O3 C27 168.1(12) . . . . ?
O1 Tb1 O3 C27 -106.4(12) 3_755 . . . ?
O1 Tb1 O3 C27 -46.6(13) . . . . ?
N1 Tb1 O3 C27 42.6(13) . . . . ?
N2 Tb1 O3 C27 92.6(12) . . . . ?
Tb1 Tb1 O3 C27 -80.5(12) 3_755 . . . ?
O6 Tb1 O4 C25 -170.1(11) . . . . ?
O5 Tb1 O4 C25 -18.5(16) . . . . ?
O3 Tb1 O4 C25 0.9(12) . . . . ?
O1 Tb1 O4 C25 81.3(12) 3_755 . . . ?
O1 Tb1 O4 C25 147.7(13) . . . . ?
N1 Tb1 O4 C25 -140.4(13) . . . . ?
N2 Tb1 O4 C25 -81.2(12) . . . . ?
Tb1 Tb1 O4 C25 114.7(12) 3_755 . . . ?
O4 Tb1 O5 C40 173.3(9) . . . . ?
O6 Tb1 O5 C40 -27.5(10) . . . . ?
O3 Tb1 O5 C40 154.9(11) . . . . ?
O1 Tb1 O5 C40 69.4(11) 3_755 . . . ?
O1 Tb1 O5 C40 12.1(12) . . . . ?
N1 Tb1 O5 C40 -78.6(11) . . . . ?
N2 Tb1 O5 C40 -119.7(11) . . . . ?
Tb1 Tb1 O5 C40 45.5(11) 3_755 . . . ?
O4 Tb1 O6 C42 -170.3(10) . . . . ?
O5 Tb1 O6 C42 23.7(11) . . . . ?
O3 Tb1 O6 C42 28.9(15) . . . . ?
O1 Tb1 O6 C42 -59.2(11) 3_755 . . . ?
O1 Tb1 O6 C42 -128.1(12) . . . . ?
N1 Tb1 O6 C42 160.5(12) . . . . ?
N2 Tb1 O6 C42 98.6(11) . . . . ?
Tb1 Tb1 O6 C42 -93.5(11) 3_755 . . . ?
O4 Tb1 N1 C9 101.5(10) . . . . ?
O6 Tb1 N1 C9 -100.3(10) . . . . ?
O5 Tb1 N1 C9 -49.0(11) . . . . ?
O3 Tb1 N1 C9 55.6(11) . . . . ?
O1 Tb1 N1 C9 -175.6(9) 3_755 . . . ?
O1 Tb1 N1 C9 -178.9(11) . . . . ?
N2 Tb1 N1 C9 -3.4(9) . . . . ?
Tb1 Tb1 N1 C9 -177.6(9) 3_755 . . . ?
O4 Tb1 N1 C1 -74.7(8) . . . . ?
O6 Tb1 N1 C1 83.6(8) . . . . ?
O5 Tb1 N1 C1 134.8(8) . . . . ?
O3 Tb1 N1 C1 -120.5(8) . . . . ?
O1 Tb1 N1 C1 8.2(10) 3_755 . . . ?
O1 Tb1 N1 C1 4.9(8) . . . . ?
N2 Tb1 N1 C1 -179.6(9) . . . . ?
Tb1 Tb1 N1 C1 6.3(8) 3_755 . . . ?
O4 Tb1 N2 C10 -65.1(10) . . . . ?
O6 Tb1 N2 C10 69.8(10) . . . . ?
O5 Tb1 N2 C10 141.4(10) . . . . ?
O3 Tb1 N2 C10 -135.3(10) . . . . ?
O1 Tb1 N2 C10 165.8(9) 3_755 . . . ?
O1 Tb1 N2 C10 4.9(11) . . . . ?
N1 Tb1 N2 C10 -0.5(9) . . . . ?
Tb1 Tb1 N2 C10 20.7(16) 3_755 . . . ?
O4 Tb1 N2 C11 121.5(10) . . . . ?
O6 Tb1 N2 C11 -103.6(10) . . . . ?
O5 Tb1 N2 C11 -32.0(9) . . . . ?
O3 Tb1 N2 C11 51.3(10) . . . . ?
O1 Tb1 N2 C11 -7.6(15) 3_755 . . . ?
O1 Tb1 N2 C11 -168.5(9) . . . . ?
N1 Tb1 N2 C11 -173.9(11) . . . . ?
Tb1 Tb1 N2 C11 -152.7(8) 3_755 . . . ?
C9 N1 C1 C6 -1.9(18) . . . . ?
Tb1 N1 C1 C6 174.5(9) . . . . ?
C9 N1 C1 C2 178.9(11) . . . . ?
Tb1 N1 C1 C2 -4.7(14) . . . . ?
Tb1 O1 C2 C3 0.8(18) 3_755 . . . ?
Tb1 O1 C2 C3 -175.5(10) . . . . ?
Tb1 O1 C2 C1 -178.8(8) 3_755 . . . ?
Tb1 O1 C2 C1 4.9(14) . . . . ?
N1 C1 C2 O1 0.0(17) . . . . ?
C6 C1 C2 O1 -179.2(11) . . . . ?
N1 C1 C2 C3 -179.6(11) . . . . ?
C6 C1 C2 C3 1.2(18) . . . . ?
O1 C2 C3 C4 177.1(12) . . . . ?
C1 C2 C3 C4 -3.3(19) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 178.0(15) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
N1 C1 C6 C7 1(2) . . . . ?
C2 C1 C6 C7 -179.4(13) . . . . ?
N1 C1 C6 C5 -177.0(12) . . . . ?
C2 C1 C6 C5 2.2(19) . . . . ?
C5 C6 C7 C8 -179.1(16) . . . . ?
C1 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C9 -6(3) . . . . ?
C1 N1 C9 C8 -2(2) . . . . ?
Tb1 N1 C9 C8 -177.9(12) . . . . ?
C1 N1 C9 C10 -177.6(11) . . . . ?
Tb1 N1 C9 C10 6.4(15) . . . . ?
C7 C8 C9 N1 6(2) . . . . ?
C7 C8 C9 C10 -178.9(15) . . . . ?
C11 N2 C10 C9 177.8(12) . . . . ?
Tb1 N2 C10 C9 3.8(16) . . . . ?
N1 C9 C10 N2 -6.6(19) . . . . ?
C8 C9 C10 N2 177.6(14) . . . . ?
C10 N2 C11 C16 150.4(13) . . . . ?
Tb1 N2 C11 C16 -36.2(16) . . . . ?
C10 N2 C11 C12 -33.8(19) . . . . ?
Tb1 N2 C11 C12 139.6(12) . . . . ?
C16 C11 C12 C13 -3(2) . . . . ?
N2 C11 C12 C13 -178.3(14) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C17 O2 C14 C13 4(2) . . . . ?
C17 O2 C14 C15 -176.1(13) . . . . ?
C12 C13 C14 O2 -179.8(15) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
O2 C14 C15 C16 -179.3(13) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C12 C11 C16 C15 3(2) . . . . ?
N2 C11 C16 C15 179.4(11) . . . . ?
C14 C15 C16 C11 -3(2) . . . . ?
C14 O2 C17 C18 -179.8(13) . . . . ?
C24 C19 C20 C21 1(3) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C22 C23 C24 C25 174.6(14) . . . . ?
C20 C19 C24 C23 0(2) . . . . ?
C20 C19 C24 C25 -175.4(14) . . . . ?
Tb1 O4 C25 C26 0(2) . . . . ?
Tb1 O4 C25 C24 176.0(8) . . . . ?
C23 C24 C25 O4 -168.3(13) . . . . ?
C19 C24 C25 O4 7.0(18) . . . . ?
C23 C24 C25 C26 8(2) . . . . ?
C19 C24 C25 C26 -177.1(13) . . . . ?
O4 C25 C26 C27 -1(2) . . . . ?
C24 C25 C26 C27 -176.3(12) . . . . ?
Tb1 O3 C27 C26 3(2) . . . . ?
Tb1 O3 C27 C28 179.9(8) . . . . ?
C25 C26 C27 O3 -1(2) . . . . ?
C25 C26 C27 C28 -177.4(12) . . . . ?
O3 C27 C28 C33 -2.1(18) . . . . ?
C26 C27 C28 C33 174.8(14) . . . . ?
O3 C27 C28 C29 175.4(13) . . . . ?
C26 C27 C28 C29 -7.7(19) . . . . ?
C33 C28 C29 C30 -2(2) . . . . ?
C27 C28 C29 C30 -179.4(15) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C29 C28 C33 C32 1(3) . . . . ?
C27 C28 C33 C32 179.0(17) . . . . ?
C31 C32 C33 C28 -1(3) . . . . ?
C39 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 3(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C35 C34 C39 C40 179.7(12) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
C37 C38 C39 C40 -177.8(13) . . . . ?
Tb1 O5 C40 C41 25.5(18) . . . . ?
Tb1 O5 C40 C39 -156.3(8) . . . . ?
C34 C39 C40 O5 -15.6(17) . . . . ?
C38 C39 C40 O5 162.0(12) . . . . ?
C34 C39 C40 C41 162.7(13) . . . . ?
C38 C39 C40 C41 -19.7(18) . . . . ?
O5 C40 C41 C42 -4(2) . . . . ?
C39 C40 C41 C42 178.2(12) . . . . ?
Tb1 O6 C42 C41 -17.4(19) . . . . ?
Tb1 O6 C42 C43 161.8(8) . . . . ?
C40 C41 C42 O6 0(2) . . . . ?
C40 C41 C42 C43 -179.5(12) . . . . ?
O6 C42 C43 C48 -14.4(17) . . . . ?
C41 C42 C43 C48 164.7(13) . . . . ?
O6 C42 C43 C44 165.3(13) . . . . ?
C41 C42 C43 C44 -16(2) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
C42 C43 C44 C45 179.1(14) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 -3(2) . . . . ?
C44 C43 C48 C47 -3(2) . . . . ?
C42 C43 C48 C47 177.0(12) . . . . ?
C46 C47 C48 C43 5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.202
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1445531'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_audit_creation_date             2015-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C96 H74 Er2 N4 O12'
_chemical_formula_sum            'C96 H74 Er2 N4 O12'
_chemical_formula_weight         1810.11
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.6297(14)
_cell_length_b                   17.1807(19)
_cell_length_c                   19.908(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.388(2)
_cell_angle_gamma                90.00
_cell_volume                     3869.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11615
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1820
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49004
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9530
	          2theta: -15.0845
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9530
	          2theta: -15.0845
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9530
	          2theta: -15.0845
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.003581
_diffrn_orient_matrix_UB_12      -0.083383
_diffrn_orient_matrix_UB_13      0.029104
_diffrn_orient_matrix_UB_21      0.047468
_diffrn_orient_matrix_UB_22      -0.012899
_diffrn_orient_matrix_UB_23      -0.031117
_diffrn_orient_matrix_UB_31      0.028514
_diffrn_orient_matrix_UB_32      0.001122
_diffrn_orient_matrix_UB_33      0.043032
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7588
_reflns_number_total             8860
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.255
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+1.7182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0892
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Er1 Er 0.622447(11) 0.929123(7) 0.990779(6) 0.03814(6) Uani 1 d . . .
O1 O 0.54587(19) 1.05697(12) 0.96715(11) 0.0431(4) Uani 1 d . . .
O2 O 1.0080(3) 0.57197(14) 1.06992(17) 0.0696(7) Uani 1 d . . .
O3 O 0.54127(19) 0.81056(12) 0.95429(10) 0.0440(4) Uani 1 d . . .
O4 O 0.5434(2) 0.93564(11) 0.87394(11) 0.0443(5) Uani 1 d . . .
O5 O 0.69579(19) 0.85489(12) 1.08600(10) 0.0453(5) Uani 1 d . . .
O6 O 0.7380(2) 1.00694(13) 1.07243(11) 0.0510(5) Uani 1 d . . .
N1 N 0.7468(2) 1.00778(14) 0.93315(12) 0.0422(5) Uani 1 d . . .
N2 N 0.8204(2) 0.86146(15) 0.97124(12) 0.0449(5) Uani 1 d . . .
C1 C 0.7053(3) 1.07974(16) 0.91183(16) 0.0422(6) Uani 1 d . . .
C2 C 0.5988(3) 1.10504(17) 0.93081(15) 0.0421(6) Uani 1 d . . .
C3 C 0.5585(3) 1.17816(18) 0.90942(17) 0.0499(7) Uani 1 d . . .
H3 H 0.4898 1.1973 0.9221 0.060 Uiso 1 calc . . R
C4 C 0.6152(3) 1.22560(19) 0.86956(19) 0.0547(8) Uani 1 d . . .
H4 H 0.5833 1.2755 0.8554 0.066 Uiso 1 calc . . R
C5 C 0.7158(3) 1.20148(19) 0.85063(19) 0.0546(8) Uani 1 d . . .
H5 H 0.7531 1.2343 0.8237 0.065 Uiso 1 calc . . R
C6 C 0.7626(3) 1.12803(18) 0.87144(17) 0.0480(7) Uani 1 d . . .
C7 C 0.8655(3) 1.0984(2) 0.8551(2) 0.0609(9) Uani 1 d . . .
H7 H 0.9067 1.1288 0.8284 0.073 Uiso 1 calc . . R
C8 C 0.9065(3) 1.0264(2) 0.8773(2) 0.0632(9) Uani 1 d . . .
H8 H 0.9763 1.0065 0.8665 0.076 Uiso 1 calc . . R
C9 C 0.8441(3) 0.98163(19) 0.91662(18) 0.0497(7) Uani 1 d . . .
C10 C 0.8820(3) 0.9037(2) 0.94017(18) 0.0508(7) Uani 1 d . . .
H10 H 0.9540 0.8839 0.9323 0.061 Uiso 1 calc . . R
C11 C 0.8686(3) 0.7874(2) 0.99644(15) 0.0488(7) Uani 1 d . . .
C12 C 0.9913(3) 0.7739(2) 1.0177(2) 0.0630(9) Uani 1 d . . .
H12 H 1.0452 0.8147 1.0152 0.076 Uiso 1 calc . . R
C13 C 1.0332(3) 0.7017(2) 1.0421(2) 0.0671(10) Uani 1 d . . .
H13 H 1.1160 0.6933 1.0569 0.080 Uiso 1 calc . . R
C14 C 0.9556(3) 0.6415(2) 1.04502(18) 0.0583(8) Uani 1 d . . .
C15 C 0.8336(3) 0.6531(2) 1.02358(17) 0.0520(7) Uani 1 d . . .
H15 H 0.7801 0.6118 1.0252 0.062 Uiso 1 calc . . R
C16 C 0.7921(3) 0.72679(19) 0.99970(15) 0.0490(7) Uani 1 d . . .
H16 H 0.7093 0.7354 0.9854 0.059 Uiso 1 calc . . R
C17 C 0.9318(3) 0.5108(2) 1.0787(2) 0.0655(9) Uani 1 d . . .
H17A H 0.8799 0.4964 1.0336 0.079 Uiso 1 calc . . R
H17B H 0.8814 0.5274 1.1099 0.079 Uiso 1 calc . . R
C18 C 1.0084(4) 0.4405(2) 1.1099(2) 0.0699(11) Uani 1 d . . .
H18A H 1.0599 0.4257 1.0794 0.105 Uiso 1 calc . . GR
H18B H 0.9570 0.3966 1.1146 0.105 Uiso 1 calc . . GR
H18C H 1.0568 0.4546 1.1554 0.105 Uiso 1 calc . . GR
C19 C 0.4607(3) 0.66504(19) 0.9720(2) 0.0590(8) Uani 1 d . . .
H19 H 0.5117 0.6914 1.0092 0.071 Uiso 1 calc . . R
C20 C 0.4242(4) 0.5900(2) 0.9819(3) 0.0709(11) Uani 1 d . . .
H20 H 0.4498 0.5654 1.0255 0.085 Uiso 1 calc . . R
C21 C 0.3520(5) 0.5519(3) 0.9290(3) 0.0851(14) Uani 1 d . . .
H21 H 0.3284 0.5000 0.9355 0.102 Uiso 1 calc . . R
C22 C 0.3126(5) 0.5875(3) 0.8661(3) 0.0885(15) Uani 1 d . . .
H22 H 0.2608 0.5607 0.8296 0.106 Uiso 1 calc . . R
C23 C 0.3493(4) 0.6635(2) 0.8562(2) 0.0676(10) Uani 1 d . . .
H23 H 0.3223 0.6882 0.8127 0.081 Uiso 1 calc . . R
C24 C 0.4242(3) 0.70234(18) 0.90908(18) 0.0506(7) Uani 1 d . . .
C25 C 0.4684(3) 0.78351(16) 0.90167(16) 0.0428(6) Uani 1 d . . .
C26 C 0.4302(3) 0.82390(18) 0.83980(16) 0.0475(7) Uani 1 d . . .
H26 H 0.3748 0.7995 0.8033 0.057 Uiso 1 calc . . R
C27 C 0.4696(2) 0.89870(18) 0.82889(15) 0.0404(6) Uani 1 d . . .
C28 C 0.4262(3) 0.94013(18) 0.76104(16) 0.0442(6) Uani 1 d . . .
C29 C 0.3419(3) 0.9104(2) 0.70775(17) 0.0533(8) Uani 1 d . . .
H29 H 0.3085 0.8607 0.7124 0.064 Uiso 1 calc . . R
C30 C 0.3043(4) 0.9525(3) 0.64645(19) 0.0678(10) Uani 1 d . . .
H30 H 0.2461 0.9311 0.6096 0.081 Uiso 1 calc . . R
C31 C 0.3503(4) 1.0233(3) 0.6393(2) 0.0700(10) Uani 1 d . . .
H31 H 0.3252 1.0512 0.5972 0.084 Uiso 1 calc . . R
C32 C 0.4324(4) 1.0549(3) 0.6922(2) 0.0808(13) Uani 1 d . . .
H32 H 0.4635 1.1052 0.6875 0.097 Uiso 1 calc . . R
C33 C 0.4707(4) 1.0134(2) 0.7532(2) 0.0688(11) Uani 1 d . . .
H33 H 0.5282 1.0356 0.7900 0.083 Uiso 1 calc . . R
C34 C 0.7112(3) 0.7248(2) 1.16628(17) 0.0559(8) Uani 1 d . . .
H34 H 0.7014 0.7189 1.1178 0.067 Uiso 1 calc . . R
C35 C 0.6993(3) 0.6601(2) 1.20567(19) 0.0615(9) Uani 1 d . . .
H35 H 0.6822 0.6105 1.1846 0.074 Uiso 1 calc . . R
C36 C 0.7129(3) 0.6689(2) 1.27628(19) 0.0635(10) Uani 1 d . . .
H36 H 0.7043 0.6252 1.3039 0.076 Uiso 1 calc . . R
C37 C 0.7388(4) 0.7402(3) 1.3061(2) 0.0721(11) Uani 1 d . . .
H37 H 0.7487 0.7456 1.3546 0.086 Uiso 1 calc . . R
C38 C 0.7508(4) 0.8048(2) 1.26649(17) 0.0623(9) Uani 1 d . . .
H38 H 0.7686 0.8541 1.2881 0.075 Uiso 1 calc . . R
C39 C 0.7370(3) 0.79803(19) 1.19542(16) 0.0470(7) Uani 1 d . . .
C40 C 0.7411(3) 0.86684(19) 1.14974(15) 0.0436(6) Uani 1 d . . .
C41 C 0.7900(3) 0.9381(2) 1.17560(17) 0.0503(7) Uani 1 d . . .
H41 H 0.8266 0.9413 1.2234 0.060 Uiso 1 calc . . R
C42 C 0.7881(3) 1.00428(19) 1.13571(16) 0.0457(7) Uani 1 d . . .
C43 C 0.8465(3) 1.0799(2) 1.16474(18) 0.0502(8) Uani 1 d . . .
C44 C 0.8362(3) 1.1441(2) 1.1220(2) 0.0595(8) Uani 1 d . . .
H44 H 0.7917 1.1399 1.0757 0.071 Uiso 1 calc . . R
C45 C 0.8891(4) 1.2141(2) 1.1448(2) 0.0712(10) Uani 1 d . . .
H45 H 0.8815 1.2574 1.1144 0.085 Uiso 1 calc . . R
C46 C 0.9531(4) 1.2208(3) 1.2121(2) 0.0739(11) Uani 1 d . . .
H46 H 0.9894 1.2690 1.2281 0.089 Uiso 1 calc . . R
C47 C 0.9648(4) 1.1592(3) 1.2556(2) 0.0756(12) Uani 1 d . . .
H47 H 1.0090 1.1645 1.3019 0.091 Uiso 1 calc . . R
C48 C 0.9118(4) 1.0873(3) 1.2326(2) 0.0676(10) Uani 1 d . . .
H48 H 0.9205 1.0441 1.2631 0.081 Uiso 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
Er1 Er1 3.8291(4) 3_677 ?
Er1 O1 2.313(2) 3_677 ?
Er1 O1 2.376(2) . ?
Er1 O3 2.291(2) . ?
Er1 O4 2.297(2) . ?
Er1 O5 2.280(2) . ?
Er1 O6 2.286(2) . ?
Er1 N1 2.450(2) . ?
Er1 N2 2.686(3) . ?
O1 Er1 2.313(2) 3_677 ?
O1 C2 1.338(4) . ?
O2 C14 1.380(4) . ?
O2 C17 1.411(5) . ?
O3 C25 1.273(4) . ?
O4 C27 1.260(4) . ?
O5 C40 1.273(3) . ?
O6 C42 1.261(4) . ?
N1 C1 1.359(4) . ?
N1 C9 1.328(4) . ?
N2 C10 1.276(4) . ?
N2 C11 1.434(4) . ?
C1 C2 1.444(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C6 C7 1.407(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(5) . ?
C9 C10 1.453(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(5) . ?
C11 C16 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 C15 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.542(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C19 C24 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.352(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 C25 1.505(4) . ?
C25 C26 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(4) . ?
C27 C28 1.507(4) . ?
C28 C29 1.366(5) . ?
C28 C33 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.350(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.361(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C34 C39 1.389(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 C40 1.499(4) . ?
C40 C41 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(5) . ?
C42 C43 1.517(4) . ?
C43 C44 1.381(5) . ?
C43 C48 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.354(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.409(6) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 Er1 35.80(5) 3_677 3_677 ?
O1 Er1 Er1 34.71(5) . 3_677 ?
O1 Er1 O1 70.51(8) 3_677 . ?
O1 Er1 N1 68.41(8) . . ?
O1 Er1 N1 138.88(7) 3_677 . ?
O1 Er1 N2 157.31(7) 3_677 . ?
O1 Er1 N2 131.75(8) . . ?
O3 Er1 Er1 109.56(5) . 3_677 ?
O3 Er1 O1 83.42(7) . 3_677 ?
O3 Er1 O1 130.62(8) . . ?
O3 Er1 O4 71.55(7) . . ?
O3 Er1 N1 125.91(8) . . ?
O3 Er1 N2 82.73(8) . . ?
O4 Er1 Er1 86.22(6) . 3_677 ?
O4 Er1 O1 100.84(8) . 3_677 ?
O4 Er1 O1 73.19(7) . . ?
O4 Er1 N1 68.90(8) . . ?
O4 Er1 N2 91.70(8) . . ?
O5 Er1 Er1 114.80(5) . 3_677 ?
O5 Er1 O1 86.66(7) . 3_677 ?
O5 Er1 O1 137.11(7) . . ?
O5 Er1 O3 79.26(7) . . ?
O5 Er1 O4 148.65(7) . . ?
O5 Er1 O6 71.99(8) . . ?
O5 Er1 N1 123.38(8) . . ?
O5 Er1 N2 73.16(7) . . ?
O6 Er1 Er1 83.54(6) . 3_677 ?
O6 Er1 O1 95.13(8) . 3_677 ?
O6 Er1 O1 74.44(8) . . ?
O6 Er1 O3 151.25(8) . . ?
O6 Er1 O4 136.30(7) . . ?
O6 Er1 N1 72.35(8) . . ?
O6 Er1 N2 88.50(8) . . ?
N1 Er1 Er1 103.11(6) . 3_677 ?
N1 Er1 N2 63.41(8) . . ?
N2 Er1 Er1 166.04(6) . 3_677 ?
Er1 O1 Er1 109.49(8) 3_677 . ?
C2 O1 Er1 118.65(18) . . ?
C2 O1 Er1 131.75(18) . 3_677 ?
C14 O2 C17 116.9(3) . . ?
C25 O3 Er1 137.09(19) . . ?
C27 O4 Er1 137.98(19) . . ?
C40 O5 Er1 136.7(2) . . ?
C42 O6 Er1 138.5(2) . . ?
C1 N1 Er1 116.31(19) . . ?
C9 N1 Er1 124.0(2) . . ?
C9 N1 C1 119.4(3) . . ?
C10 N2 Er1 114.9(2) . . ?
C10 N2 C11 117.1(3) . . ?
C11 N2 Er1 127.8(2) . . ?
N1 C1 C2 117.1(3) . . ?
N1 C1 C6 121.9(3) . . ?
C6 C1 C2 121.0(3) . . ?
O1 C2 C1 119.1(3) . . ?
O1 C2 C3 124.4(3) . . ?
C3 C2 C1 116.5(3) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 123.5(3) . . ?
C7 C6 C1 117.0(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.0(3) . . ?
N1 C9 C10 116.4(3) . . ?
C8 C9 C10 121.6(3) . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 N2 122.5(3) . . ?
C16 C11 N2 118.8(3) . . ?
C16 C11 C12 118.7(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
O2 C14 C13 115.2(3) . . ?
O2 C14 C15 124.4(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 121.5(3) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O2 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
O2 C17 C18 108.2(3) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 119.4 . . ?
C24 C19 H19 119.4 . . ?
C24 C19 C20 121.3(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C25 118.5(3) . . ?
C23 C24 C19 118.4(3) . . ?
C23 C24 C25 123.1(3) . . ?
O3 C25 C24 115.8(3) . . ?
O3 C25 C26 124.1(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.1(3) . . ?
C27 C26 H26 118.5 . . ?
O4 C27 C26 123.1(3) . . ?
O4 C27 C28 115.6(3) . . ?
C26 C27 C28 121.3(3) . . ?
C29 C28 C27 123.4(3) . . ?
C29 C28 C33 118.2(3) . . ?
C33 C28 C27 118.3(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.8(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 119.0 . . ?
C35 C34 C39 122.0(3) . . ?
C39 C34 H34 119.0 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 117.6(3) . . ?
C34 C39 C40 119.7(3) . . ?
C38 C39 C40 122.6(3) . . ?
O5 C40 C39 114.4(3) . . ?
O5 C40 C41 123.2(3) . . ?
C41 C40 C39 122.3(3) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 C40 123.9(3) . . ?
C42 C41 H41 118.1 . . ?
O6 C42 C41 123.0(3) . . ?
O6 C42 C43 114.4(3) . . ?
C41 C42 C43 122.6(3) . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 C42 122.9(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.6(4) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?

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
Er1 Er1 O1 C2 -176.5(3) 3_677 . . . ?
Er1 Er1 O3 C25 61.9(3) 3_677 . . . ?
Er1 Er1 O4 C27 -93.3(3) 3_677 . . . ?
Er1 Er1 O5 C40 -55.0(3) 3_677 . . . ?
Er1 Er1 O6 C42 107.1(3) 3_677 . . . ?
Er1 Er1 N1 C1 -6.7(2) 3_677 . . . ?
Er1 Er1 N1 C9 179.6(2) 3_677 . . . ?
Er1 Er1 N2 C10 -16.8(4) 3_677 . . . ?
Er1 Er1 N2 C11 157.44(18) 3_677 . . . ?
Er1 O1 C2 C1 -4.6(4) . . . . ?
Er1 O1 C2 C1 179.7(2) 3_677 . . . ?
Er1 O1 C2 C3 175.1(2) . . . . ?
Er1 O1 C2 C3 -0.5(5) 3_677 . . . ?
Er1 O3 C25 C24 -167.64(19) . . . . ?
Er1 O3 C25 C26 12.9(5) . . . . ?
Er1 O4 C27 C26 -15.9(5) . . . . ?
Er1 O4 C27 C28 164.7(2) . . . . ?
Er1 O5 C40 C39 159.8(2) . . . . ?
Er1 O5 C40 C41 -19.7(5) . . . . ?
Er1 O6 C42 C41 5.4(5) . . . . ?
Er1 O6 C42 C43 -174.5(2) . . . . ?
Er1 N1 C1 C2 5.6(3) . . . . ?
Er1 N1 C1 C6 -173.3(2) . . . . ?
Er1 N1 C9 C8 173.5(3) . . . . ?
Er1 N1 C9 C10 -5.5(4) . . . . ?
Er1 N2 C10 C9 -1.2(4) . . . . ?
Er1 N2 C11 C12 -144.0(3) . . . . ?
Er1 N2 C11 C16 36.3(4) . . . . ?
O1 Er1 O1 Er1 0.0 3_677 . . 3_677 ?
O1 Er1 O1 C2 -176.5(3) 3_677 . . . ?
O1 Er1 O3 C25 86.8(3) 3_677 . . . ?
O1 Er1 O3 C25 29.6(3) . . . . ?
O1 Er1 O4 C27 -126.1(3) . . . . ?
O1 Er1 O4 C27 -60.5(3) 3_677 . . . ?
O1 Er1 O5 C40 -77.8(3) 3_677 . . . ?
O1 Er1 O5 C40 -21.4(3) . . . . ?
O1 Er1 O6 C42 73.2(3) 3_677 . . . ?
O1 Er1 O6 C42 141.3(3) . . . . ?
O1 Er1 N1 C1 -8.2(3) 3_677 . . . ?
O1 Er1 N1 C1 -5.62(19) . . . . ?
O1 Er1 N1 C9 178.1(2) 3_677 . . . ?
O1 Er1 N1 C9 -179.3(3) . . . . ?
O1 Er1 N2 C10 -171.7(2) 3_677 . . . ?
O1 Er1 N2 C10 -4.5(3) . . . . ?
O1 Er1 N2 C11 169.8(2) . . . . ?
O1 Er1 N2 C11 2.6(4) 3_677 . . . ?
O1 C2 C3 C4 -178.0(3) . . . . ?
O2 C14 C15 C16 179.6(3) . . . . ?
O3 Er1 O1 Er1 62.39(13) . . . 3_677 ?
O3 Er1 O1 C2 -114.1(2) . . . . ?
O3 Er1 O4 C27 18.8(3) . . . . ?
O3 Er1 O5 C40 -161.7(3) . . . . ?
O3 Er1 O6 C42 -12.5(4) . . . . ?
O3 Er1 N1 C1 119.7(2) . . . . ?
O3 Er1 N1 C9 -54.0(3) . . . . ?
O3 Er1 N2 C10 135.5(2) . . . . ?
O3 Er1 N2 C11 -50.3(2) . . . . ?
O3 C25 C26 C27 0.8(5) . . . . ?
O4 Er1 O1 Er1 108.38(10) . . . 3_677 ?
O4 Er1 O1 C2 -68.2(2) . . . . ?
O4 Er1 O3 C25 -17.0(3) . . . . ?
O4 Er1 O5 C40 176.8(2) . . . . ?
O4 Er1 O6 C42 -175.2(3) . . . . ?
O4 Er1 N1 C1 74.0(2) . . . . ?
O4 Er1 N1 C9 -99.7(3) . . . . ?
O4 Er1 N2 C10 64.3(2) . . . . ?
O4 Er1 N2 C11 -121.4(2) . . . . ?
O4 C27 C28 C29 -176.7(3) . . . . ?
O4 C27 C28 C33 0.8(4) . . . . ?
O5 Er1 O1 Er1 -61.85(14) . . . 3_677 ?
O5 Er1 O1 C2 121.6(2) . . . . ?
O5 Er1 O3 C25 174.6(3) . . . . ?
O5 Er1 O4 C27 41.1(4) . . . . ?
O5 Er1 O6 C42 -11.6(3) . . . . ?
O5 Er1 N1 C1 -138.68(19) . . . . ?
O5 Er1 N1 C9 47.6(3) . . . . ?
O5 Er1 N2 C10 -143.6(2) . . . . ?
O5 Er1 N2 C11 30.7(2) . . . . ?
O5 C40 C41 C42 4.0(5) . . . . ?
O6 Er1 O1 Er1 -101.37(10) . . . 3_677 ?
O6 Er1 O1 C2 82.1(2) . . . . ?
O6 Er1 O3 C25 175.5(2) . . . . ?
O6 Er1 O4 C27 -169.9(3) . . . . ?
O6 Er1 O5 C40 18.7(3) . . . . ?
O6 Er1 N1 C1 -85.4(2) . . . . ?
O6 Er1 N1 C9 100.9(3) . . . . ?
O6 Er1 N2 C10 -72.0(2) . . . . ?
O6 Er1 N2 C11 102.3(2) . . . . ?
O6 C42 C43 C44 2.6(4) . . . . ?
O6 C42 C43 C48 -176.4(3) . . . . ?
N1 Er1 O1 Er1 -178.17(11) . . . 3_677 ?
N1 Er1 O1 C2 5.3(2) . . . . ?
N1 Er1 O3 C25 -61.7(3) . . . . ?
N1 Er1 O4 C27 161.1(3) . . . . ?
N1 Er1 O5 C40 72.2(3) . . . . ?
N1 Er1 O6 C42 -146.9(3) . . . . ?
N1 Er1 N2 C10 -1.0(2) . . . . ?
N1 Er1 N2 C11 173.3(3) . . . . ?
N1 C1 C2 O1 -0.8(4) . . . . ?
N1 C1 C2 C3 179.5(3) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
N1 C1 C6 C7 -0.8(5) . . . . ?
N1 C9 C10 N2 4.2(5) . . . . ?
N2 Er1 O1 Er1 -174.80(8) . . . 3_677 ?
N2 Er1 O1 C2 8.7(2) . . . . ?
N2 Er1 O3 C25 -111.2(3) . . . . ?
N2 Er1 O4 C27 100.5(3) . . . . ?
N2 Er1 O5 C40 112.7(3) . . . . ?
N2 Er1 O6 C42 -84.3(3) . . . . ?
N2 Er1 N1 C1 177.2(2) . . . . ?
N2 Er1 N1 C9 3.5(2) . . . . ?
N2 C11 C12 C13 179.5(3) . . . . ?
N2 C11 C16 C15 179.8(3) . . . . ?
C1 N1 C9 C8 0.0(5) . . . . ?
C1 N1 C9 C10 -179.0(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C6 C7 C8 0.2(6) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C6 C1 C2 O1 178.1(3) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 N1 -0.5(6) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C8 C9 C10 N2 -174.8(4) . . . . ?
C9 N1 C1 C2 179.6(3) . . . . ?
C9 N1 C1 C6 0.7(4) . . . . ?
C10 N2 C11 C12 30.1(4) . . . . ?
C10 N2 C11 C16 -149.6(3) . . . . ?
C11 N2 C10 C9 -176.1(3) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C12 C13 C14 O2 179.7(4) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 O2 C17 C18 -177.4(3) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
C17 O2 C14 C13 175.3(4) . . . . ?
C17 O2 C14 C15 -4.8(5) . . . . ?
C19 C20 C21 C22 -1.3(8) . . . . ?
C19 C24 C25 O3 2.8(4) . . . . ?
C19 C24 C25 C26 -177.7(3) . . . . ?
C20 C19 C24 C23 0.7(6) . . . . ?
C20 C19 C24 C25 -179.2(3) . . . . ?
C20 C21 C22 C23 1.2(9) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C22 C23 C24 C25 179.1(4) . . . . ?
C23 C24 C25 O3 -177.1(3) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
C24 C25 C26 C27 -178.6(3) . . . . ?
C25 C26 C27 O4 0.4(5) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C28 C29 3.9(5) . . . . ?
C26 C27 C28 C33 -178.6(3) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
C27 C28 C33 C32 -178.9(4) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C28 C33 C32 -1.3(6) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 1.3(8) . . . . ?
C31 C32 C33 C28 -0.1(8) . . . . ?
C33 C28 C29 C30 1.6(5) . . . . ?
C34 C35 C36 C37 -0.7(6) . . . . ?
C34 C39 C40 O5 14.2(4) . . . . ?
C34 C39 C40 C41 -166.3(3) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?
C35 C34 C39 C40 -176.1(3) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C34 -0.1(5) . . . . ?
C37 C38 C39 C40 175.9(3) . . . . ?
C38 C39 C40 O5 -161.6(3) . . . . ?
C38 C39 C40 C41 17.8(5) . . . . ?
C39 C34 C35 C36 0.4(6) . . . . ?
C39 C40 C41 C42 -175.4(3) . . . . ?
C40 C41 C42 O6 2.7(5) . . . . ?
C40 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 -177.4(3) . . . . ?
C41 C42 C43 C48 3.7(5) . . . . ?
C42 C43 C44 C45 -178.7(3) . . . . ?
C42 C43 C48 C47 179.1(3) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C47 C48 C43 -0.4(7) . . . . ?
C48 C43 C44 C45 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
