# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lmhrg
_database_code_depnum_ccdc_archive 'CCDC 1478506'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H84 Gd4 N8 O28, C5 H5 N'
_chemical_formula_sum            'C89 H89 Gd4 N9 O28'
_chemical_formula_weight         2361.70

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.704(2)
_cell_length_b                   13.281(3)
_cell_length_c                   15.626(3)
_cell_angle_alpha                90.73(3)
_cell_angle_beta                 101.43(3)
_cell_angle_gamma                110.72(3)
_cell_volume                     2217.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8036
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21485
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8100
_reflns_number_gt                5907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. During the refinement,
 Thermal motion of C43 and C44,C45 and C46 are restrained by 'delu'and 'simu'.
 DFIX restraint was used for reasoned band distance O7 and H7a, O11 and H11a,
 C41 and C42, H11a and H42b.DANG restraint was used for reasoned band distance 
 H7a and C41, H11a and C39,H7a and Gd1,H11a and Gd2.EADP restraint was used 
 for C43 and N5,C41 and C42.Hydrogen atoms 
were placed in idealized positions 
 and updated with each cycle of 
refinement.
;

_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)+(0.0714P)²+2.2894P] 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         8036
_refine_ls_number_parameters     591
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.68034(4) 0.36858(3) 0.29599(3) 0.04368(17) Uani 1 1 d D A .
N1 N 0.6191(7) 0.3118(6) 0.4344(5) 0.0420(17) Uani 1 1 d . . .
C1 C 0.7030(9) 0.1414(7) 0.3727(6) 0.046(2) Uani 1 1 d . . .
O1 O 0.6914(8) 0.2067(6) 0.3131(5) 0.072(2) Uani 1 1 d . . .
Gd2 Gd 0.75265(4) 0.67088(3) 0.27524(3) 0.04133(16) Uani 1 1 d D . .
O2 O 0.7064(6) 0.5317(5) 0.3694(4) 0.0432(14) Uani 1 1 d . . .
N2 N 0.7152(7) 0.7160(6) 0.1215(5) 0.0472(19) Uani 1 1 d . . .
C2 C 0.6704(8) 0.1483(7) 0.4537(6) 0.045(2) Uani 1 1 d . . .
N3 N 0.4301(9) 0.2778(8) 0.1901(6) 0.065(2) Uani 1 1 d . A .
O3 O 0.8743(6) 0.7223(5) 0.4324(4) 0.0530(16) Uani 1 1 d . . .
C3 C 0.6764(8) 0.0684(7) 0.5140(6) 0.047(2) Uani 1 1 d . . .
N4 N 0.5263(10) 0.6980(8) 0.2998(7) 0.064(2) Uani 1 1 d . . .
O4 O 0.8629(6) 0.8421(5) 0.2717(4) 0.0634(19) Uani 1 1 d . . .
C4 C 0.6441(9) 0.0660(8) 0.5964(7) 0.057(3) Uani 1 1 d . . .
H4 H 0.6190 0.1200 0.6151 0.069 Uiso 1 1 calc R . .
O5 O 0.6955(5) 0.5031(4) 0.1964(4) 0.0416(14) Uani 1 1 d . . .
C5 C 0.6491(11) -0.0163(10) 0.6506(8) 0.073(3) Uani 1 1 d . . .
H5 H 0.6281 -0.0162 0.7050 0.088 Uiso 1 1 calc R . .
O6 O 0.7955(7) 0.3585(6) 0.1779(5) 0.066(2) Uani 1 1 d . . .
C6 C 0.6858(10) -0.0986(9) 0.6226(9) 0.071(3) Uani 1 1 d . . .
H6 H 0.6874 -0.1544 0.6576 0.085 Uiso 1 1 calc R . .
C7 C 0.7189(10) -0.0960(8) 0.5442(9) 0.067(3) Uani 1 1 d . . .
H7 H 0.7436 -0.1507 0.5266 0.081 Uiso 1 1 calc R . .
O7 O 0.9088(2) 0.4461(8) 0.3552(10) 0.164(7) Uani 1 1 d D . .
H7A H 0.9427 0.4398 0.3131 0.5(3) Uiso 1 1 d RD A .
O8 O 0.4562(6) 0.3336(7) 0.2625(5) 0.066(2) Uani 1 1 d . . .
C8 C 0.7175(9) -0.0153(7) 0.4890(7) 0.055(3) Uani 1 1 d . . .
O9 O 0.5191(8) 0.2640(6) 0.1652(5) 0.069(2) Uani 1 1 d . . .
C9 C 0.7521(9) -0.0151(7) 0.4083(7) 0.058(3) Uani 1 1 d . . .
H9 H 0.7791 -0.0691 0.3923 0.069 Uiso 1 1 calc R . .
C10 C 0.7475(10) 0.0602(8) 0.3536(7) 0.056(3) Uani 1 1 d . . .
H10 H 0.7745 0.0590 0.3015 0.068 Uiso 1 1 calc R . .
O10 O 0.3243(8) 0.2399(9) 0.1465(6) 0.106(3) Uani 1 1 d . . .
C11 C 0.6224(8) 0.2313(7) 0.4750(6) 0.045(2) Uani 1 1 d . . .
H11 H 0.5901 0.2235 0.5254 0.054 Uiso 1 1 calc R . .
O11 O 0.9506(5) 0.6516(6) 0.2780(6) 0.089(3) Uani 1 1 d D . .
H11A H 0.9519 0.5932 0.2991 0.107 Uiso 1 1 d RD . .
O12 O 0.6275(8) 0.7323(6) 0.3560(5) 0.072(2) Uani 1 1 d . . .
C12 C 0.5642(9) 0.3826(7) 0.4730(6) 0.045(2) Uani 1 1 d . . .
H12A H 0.5215 0.3464 0.5175 0.054 Uiso 1 1 calc R . .
H12B H 0.5036 0.3969 0.4277 0.054 Uiso 1 1 calc R . .
O13 O 0.5270(7) 0.6392(8) 0.2367(5) 0.076(2) Uani 1 1 d . . .
C13 C 0.6668(9) 0.4877(7) 0.5133(6) 0.044(2) Uani 1 1 d . . .
C14 C 0.7296(8) 0.5580(7) 0.4582(5) 0.039(2) Uani 1 1 d . . .
O14 O 0.4329(8) 0.7151(8) 0.3057(6) 0.095(3) Uani 1 1 d . . .
C15 C 0.8218(8) 0.6572(7) 0.4942(5) 0.042(2) Uani 1 1 d . . .
C16 C 0.8531(10) 0.6851(8) 0.5833(6) 0.059(3) Uani 1 1 d . . .
H16 H 0.9167 0.7500 0.6072 0.071 Uiso 1 1 calc R . .
C17 C 0.7888(11) 0.6154(9) 0.6355(6) 0.065(3) Uani 1 1 d . . .
H17 H 0.8084 0.6343 0.6956 0.078 Uiso 1 1 calc R . .
C18 C 0.6972(11) 0.5193(8) 0.6026(6) 0.059(3) Uani 1 1 d . . .
H18 H 0.6544 0.4742 0.6400 0.071 Uiso 1 1 calc R . .
C19 C 0.9884(9) 0.8121(8) 0.4640(7) 0.066(3) Uani 1 1 d . . .
H19A H 1.0143 0.8124 0.5263 0.099 Uiso 1 1 calc R . .
H19B H 0.9754 0.8782 0.4507 0.099 Uiso 1 1 calc R . .
H19C H 1.0521 0.8060 0.4362 0.099 Uiso 1 1 calc R . .
C20 C 0.8971(9) 0.9206(7) 0.2211(6) 0.049(2) Uani 1 1 d . . .
C21 C 0.8438(8) 0.9104(7) 0.1298(6) 0.044(2) Uani 1 1 d . . .
C22 C 0.8822(9) 1.0005(7) 0.0797(7) 0.049(2) Uani 1 1 d . . .
C23 C 0.8309(10) 1.0030(9) -0.0081(7) 0.062(3) Uani 1 1 d . . .
H23 H 0.7646 0.9423 -0.0369 0.074 Uiso 1 1 calc R . .
C24 C 0.8730(12) 1.0899(10) -0.0534(8) 0.071(3) Uani 1 1 d . . .
H24 H 0.8346 1.0878 -0.1118 0.085 Uiso 1 1 calc R . .
C25 C 0.9731(11) 1.1823(10) -0.0137(8) 0.066(3) Uani 1 1 d . . .
H25 H 1.0024 1.2416 -0.0451 0.080 Uiso 1 1 calc R . .
C26 C 1.0264(11) 1.1836(8) 0.0710(8) 0.061(3) Uani 1 1 d . . .
H26 H 1.0945 1.2444 0.0976 0.074 Uiso 1 1 calc R . .
C27 C 0.9830(9) 1.0967(8) 0.1203(7) 0.051(2) Uani 1 1 d . . .
C28 C 1.0396(10) 1.1018(8) 0.2087(7) 0.059(3) Uani 1 1 d . . .
H28 H 1.1076 1.1630 0.2346 0.071 Uiso 1 1 calc R . .
C29 C 0.9964(10) 1.0188(9) 0.2565(7) 0.065(3) Uani 1 1 d . . .
H29 H 1.0334 1.0261 0.3158 0.078 Uiso 1 1 calc R . .
C30 C 0.7555(9) 0.8086(7) 0.0889(6) 0.049(2) Uani 1 1 d . . .
H30 H 0.7214 0.8083 0.0298 0.059 Uiso 1 1 calc R . .
C31 C 0.6247(9) 0.6227(8) 0.0595(6) 0.056(3) Uani 1 1 d . . .
H31A H 0.5972 0.6476 0.0039 0.067 Uiso 1 1 calc R . .
H31B H 0.5519 0.5860 0.0835 0.067 Uiso 1 1 calc R . .
C32 C 0.6909(10) 0.5477(8) 0.0469(6) 0.057(3) Uani 1 1 d . . .
C33 C 0.7201(9) 0.4886(7) 0.1172(6) 0.048(2) Uani 1 1 d . . .
C34 C 0.7786(10) 0.4151(9) 0.1055(7) 0.061(3) Uani 1 1 d . . .
C35 C 0.8087(13) 0.4007(10) 0.0276(8) 0.084(4) Uani 1 1 d . . .
H35 H 0.8468 0.3515 0.0199 0.101 Uiso 1 1 calc R . .
C36 C 0.7815(15) 0.4607(11) -0.0402(8) 0.097(5) Uani 1 1 d . . .
H36 H 0.8060 0.4537 -0.0924 0.117 Uiso 1 1 calc R . .
C37 C 0.7201(12) 0.5299(9) -0.0330(7) 0.074(3) Uani 1 1 d . . .
H37 H 0.6978 0.5650 -0.0811 0.089 Uiso 1 1 calc R . .
C38 C 0.8654(13) 0.2918(10) 0.1734(8) 0.086(4) Uani 1 1 d . . .
H38A H 0.8254 0.2396 0.1234 0.129 Uiso 1 1 calc R . .
H38B H 0.8700 0.2552 0.2258 0.129 Uiso 1 1 calc R . .
H38C H 0.9483 0.3354 0.1679 0.129 Uiso 1 1 calc R . .
C39 C 1.0684(15) 0.7287(10) 0.2618(14) 0.154(8) Uani 1 1 d D . .
H39A H 1.0513 0.7826 0.2255 0.185 Uiso 1 1 calc R . .
H39B H 1.1229 0.7654 0.3170 0.185 Uiso 1 1 calc R . .
C40 C 1.1286(18) 0.6735(17) 0.2191(15) 0.160(8) Uani 1 1 d . . .
H40A H 1.2077 0.7238 0.2118 0.240 Uiso 1 1 calc R . .
H40B H 1.0769 0.6414 0.1627 0.240 Uiso 1 1 calc R . .
H40C H 1.1420 0.6180 0.2539 0.240 Uiso 1 1 calc R . .
C41 C 0.9347(17) 0.4413(16) 0.4404(11) 0.189(9) Uani 1 1 d D A -1
H41A H 0.9552 0.3790 0.4582 0.227 Uiso 1 1 calc R A -1
H41B H 0.8732 0.4504 0.4701 0.227 Uiso 1 1 calc R A -1
C42 C 1.0464(16) 0.5425(15) 0.4429(8) 0.189(9) Uani 1 1 d D A -1
H42A H 1.0931 0.5638 0.5023 0.284 Uiso 1 1 calc R A -1
H42B H 1.0190 0.5992 0.4209 0.284 Uiso 1 1 calc RD A -1
H42C H 1.0986 0.5293 0.4073 0.284 Uiso 1 1 calc R A -1
N5 N 0.5353(13) 0.0146(8) 0.1572(6) 0.065(3) Uani 0.50 1 d PG B -1
C43 C 0.5275(14) 0.0339(8) 0.0694(7) 0.065(3) Uani 0.50 1 d PGU B -1
H43 H 0.5498 0.1043 0.0535 0.078 Uiso 0.50 1 calc PR B -1
C44 C 0.4865(15) -0.0523(11) 0.0054(5) 0.065(5) Uani 0.50 1 d PGU B -1
H44 H 0.4813 -0.0394 -0.0534 0.078 Uiso 0.50 1 calc PR B -1
C45 C 0.4532(13) -0.1576(9) 0.0291(7) 0.068(5) Uani 0.50 1 d PGU B -1
H45 H 0.4257 -0.2152 -0.0137 0.081 Uiso 0.50 1 calc PR B -1
C46 C 0.4609(13) -0.1768(7) 0.1169(8) 0.058(5) Uani 0.50 1 d PGU B -1
H46 H 0.4386 -0.2473 0.1328 0.070 Uiso 0.50 1 calc PR B -1
C47 C 0.5019(13) -0.0907(9) 0.1810(6) 0.050(5) Uani 0.50 1 d PG B -1
H47 H 0.5071 -0.1036 0.2397 0.060 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.216(7) . ?
Gd1 O2 2.331(5) . ?
Gd1 O5 2.366(6) . ?
Gd1 O8 2.442(7) . ?
Gd1 N1 2.457(7) . ?
Gd1 O7 2.473(4) . ?
Gd1 O9 2.492(7) . ?
Gd1 O6 2.520(7) . ?
Gd1 N3 2.881(9) . ?
Gd1 Gd2 3.8312(11) . ?
N1 C11 1.258(11) . ?
N1 C12 1.492(11) . ?
C1 O1 1.301(11) . ?
C1 C2 1.403(13) . ?
C1 C10 1.405(13) . ?
Gd2 O4 2.190(7) . ?
Gd2 O5 2.341(5) . ?
Gd2 O2 2.356(6) . ?
Gd2 O11 2.411(3) . ?
Gd2 O12 2.440(7) . ?
Gd2 O13 2.468(7) . ?
Gd2 N2 2.475(8) . ?
Gd2 O3 2.531(6) . ?
Gd2 N4 2.892(9) . ?
O2 C14 1.375(10) . ?
N2 C30 1.303(12) . ?
N2 C31 1.493(11) . ?
C2 C3 1.439(13) . ?
C2 C11 1.464(12) . ?
N3 O10 1.211(11) . ?
N3 O9 1.251(11) . ?
N3 O8 1.266(11) . ?
O3 C15 1.392(11) . ?
O3 C19 1.431(11) . ?
C3 C4 1.409(13) . ?
C3 C8 1.437(13) . ?
N4 O14 1.213(11) . ?
N4 O13 1.252(11) . ?
N4 O12 1.256(11) . ?
O4 C20 1.313(11) . ?
C4 C5 1.401(14) . ?
C4 H4 0.9300 . ?
O5 C33 1.352(10) . ?
C5 C6 1.402(16) . ?
C5 H5 0.9300 . ?
O6 C34 1.386(13) . ?
O6 C38 1.411(13) . ?
C6 C7 1.354(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(14) . ?
C7 H7 0.9300 . ?
O7 C41 1.313(6) . ?
O7 H7A 0.8501 . ?
C8 C9 1.399(14) . ?
C9 C10 1.332(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.469(7) . ?
O11 H11A 0.8501 . ?
C12 C13 1.510(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.390(12) . ?
C13 C14 1.393(12) . ?
C14 C15 1.397(12) . ?
C15 C16 1.376(12) . ?
C16 C17 1.364(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C29 1.418(13) . ?
C20 C21 1.422(13) . ?
C21 C22 1.425(13) . ?
C21 C30 1.426(12) . ?
C22 C23 1.389(13) . ?
C22 C27 1.430(13) . ?
C23 C24 1.354(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.344(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(14) . ?
C28 C29 1.343(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.495(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.396(14) . ?
C32 C33 1.414(14) . ?
C33 C34 1.405(14) . ?
C34 C35 1.362(14) . ?
C35 C36 1.388(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(18) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.42(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.5004(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 144.4(2) . . ?
O1 Gd1 O5 143.2(2) . . ?
O2 Gd1 O5 70.1(2) . . ?
O1 Gd1 O8 104.1(3) . . ?
O2 Gd1 O8 86.9(2) . . ?
O5 Gd1 O8 85.8(2) . . ?
O1 Gd1 N1 72.4(2) . . ?
O2 Gd1 N1 77.5(2) . . ?
O5 Gd1 N1 144.0(2) . . ?
O8 Gd1 N1 77.1(2) . . ?
O1 Gd1 O7 87.7(3) . . ?
O2 Gd1 O7 77.6(3) . . ?
O5 Gd1 O7 90.9(4) . . ?
O8 Gd1 O7 164.3(3) . . ?
N1 Gd1 O7 97.1(4) . . ?
O1 Gd1 O9 80.3(3) . . ?
O2 Gd1 O9 129.6(2) . . ?
O5 Gd1 O9 78.7(2) . . ?
O8 Gd1 O9 51.5(3) . . ?
N1 Gd1 O9 112.4(3) . . ?
O7 Gd1 O9 142.6(4) . . ?
O1 Gd1 O6 80.5(3) . . ?
O2 Gd1 O6 122.5(2) . . ?
O5 Gd1 O6 64.7(2) . . ?
O8 Gd1 O6 121.8(2) . . ?
N1 Gd1 O6 150.5(2) . . ?
O7 Gd1 O6 69.8(4) . . ?
O9 Gd1 O6 73.3(3) . . ?
O1 Gd1 N3 92.2(3) . . ?
O2 Gd1 N3 109.1(3) . . ?
O5 Gd1 N3 81.6(2) . . ?
O8 Gd1 N3 25.9(3) . . ?
N1 Gd1 N3 95.0(3) . . ?
O7 Gd1 N3 167.2(4) . . ?
O9 Gd1 N3 25.7(2) . . ?
O6 Gd1 N3 97.6(3) . . ?
O1 Gd1 Gd2 165.3(2) . . ?
O2 Gd1 Gd2 35.40(14) . . ?
O5 Gd1 Gd2 35.31(13) . . ?
O8 Gd1 Gd2 90.6(2) . . ?
N1 Gd1 Gd2 112.59(16) . . ?
O7 Gd1 Gd2 78.0(3) . . ?
O9 Gd1 Gd2 108.92(18) . . ?
O6 Gd1 Gd2 91.09(17) . . ?
N3 Gd1 Gd2 100.9(2) . . ?
C11 N1 C12 116.1(8) . . ?
C11 N1 Gd1 130.3(6) . . ?
C12 N1 Gd1 113.5(5) . . ?
O1 C1 C2 122.3(8) . . ?
O1 C1 C10 118.0(9) . . ?
C2 C1 C10 119.7(9) . . ?
C1 O1 Gd1 142.0(6) . . ?
O4 Gd2 O5 140.7(2) . . ?
O4 Gd2 O2 143.2(2) . . ?
O5 Gd2 O2 70.07(19) . . ?
O4 Gd2 O11 82.7(3) . . ?
O5 Gd2 O11 76.7(2) . . ?
O2 Gd2 O11 89.2(2) . . ?
O4 Gd2 O12 86.5(3) . . ?
O5 Gd2 O12 127.7(2) . . ?
O2 Gd2 O12 80.8(2) . . ?
O11 Gd2 O12 146.6(3) . . ?
O4 Gd2 O13 110.3(3) . . ?
O5 Gd2 O13 84.9(3) . . ?
O2 Gd2 O13 87.9(3) . . ?
O11 Gd2 O13 161.2(3) . . ?
O12 Gd2 O13 50.8(3) . . ?
O4 Gd2 N2 71.9(2) . . ?
O5 Gd2 N2 77.7(2) . . ?
O2 Gd2 N2 144.9(2) . . ?
O11 Gd2 N2 96.8(3) . . ?
O12 Gd2 N2 109.7(3) . . ?
O13 Gd2 N2 75.5(3) . . ?
O4 Gd2 O3 78.4(2) . . ?
O5 Gd2 O3 125.8(2) . . ?
O2 Gd2 O3 64.8(2) . . ?
O11 Gd2 O3 74.2(3) . . ?
O12 Gd2 O3 72.7(2) . . ?
O13 Gd2 O3 120.8(2) . . ?
N2 Gd2 O3 149.8(2) . . ?
O4 Gd2 N4 97.2(3) . . ?
O5 Gd2 N4 107.9(3) . . ?
O2 Gd2 N4 85.9(2) . . ?
O11 Gd2 N4 171.6(3) . . ?
O12 Gd2 N4 25.5(2) . . ?
O13 Gd2 N4 25.5(3) . . ?
N2 Gd2 N4 91.2(3) . . ?
O3 Gd2 N4 97.5(3) . . ?
O4 Gd2 Gd1 159.0(2) . . ?
O5 Gd2 Gd1 35.75(14) . . ?
O2 Gd2 Gd1 34.96(13) . . ?
O11 Gd2 Gd1 76.50(18) . . ?
O12 Gd2 Gd1 109.3(2) . . ?
O13 Gd2 Gd1 90.7(2) . . ?
N2 Gd2 Gd1 113.33(18) . . ?
O3 Gd2 Gd1 92.84(15) . . ?
N4 Gd2 Gd1 102.93(18) . . ?
C14 O2 Gd1 128.5(5) . . ?
C14 O2 Gd2 119.3(5) . . ?
Gd1 O2 Gd2 109.6(2) . . ?
C30 N2 C31 116.6(8) . . ?
C30 N2 Gd2 129.9(6) . . ?
C31 N2 Gd2 113.3(6) . . ?
C1 C2 C3 119.4(8) . . ?
C1 C2 C11 120.8(8) . . ?
C3 C2 C11 119.6(9) . . ?
O10 N3 O9 121.2(10) . . ?
O10 N3 O8 121.9(11) . . ?
O9 N3 O8 116.8(8) . . ?
O10 N3 Gd1 179.2(9) . . ?
O9 N3 Gd1 59.5(5) . . ?
O8 N3 Gd1 57.3(5) . . ?
C15 O3 C19 117.2(7) . . ?
C15 O3 Gd2 115.9(5) . . ?
C19 O3 Gd2 126.9(6) . . ?
C4 C3 C8 117.2(9) . . ?
C4 C3 C2 124.6(9) . . ?
C8 C3 C2 118.2(9) . . ?
O14 N4 O13 121.3(11) . . ?
O14 N4 O12 124.5(10) . . ?
O13 N4 O12 114.1(9) . . ?
O14 N4 Gd2 175.2(7) . . ?
O13 N4 Gd2 58.0(5) . . ?
O12 N4 Gd2 56.7(5) . . ?
C20 O4 Gd2 145.3(6) . . ?
C5 C4 C3 121.3(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C33 O5 Gd2 124.9(5) . . ?
C33 O5 Gd1 120.4(5) . . ?
Gd2 O5 Gd1 108.9(2) . . ?
C4 C5 C6 119.8(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C34 O6 C38 116.0(8) . . ?
C34 O6 Gd1 117.2(6) . . ?
C38 O6 Gd1 126.4(7) . . ?
C7 C6 C5 119.3(11) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 123.0(11) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C41 O7 Gd1 110.7(9) . . ?
C41 O7 H7A 135.6 . . ?
Gd1 O7 H7A 106.2 . . ?
N3 O8 Gd1 96.8(6) . . ?
C7 C8 C9 121.6(10) . . ?
C7 C8 C3 119.4(10) . . ?
C9 C8 C3 119.0(9) . . ?
N3 O9 Gd1 94.8(6) . . ?
C10 C9 C8 122.0(9) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C1 121.4(10) . . ?
C9 C10 H10 119.3 . . ?
C1 C10 H10 119.3 . . ?
N1 C11 C2 128.7(9) . . ?
N1 C11 H11 115.6 . . ?
C2 C11 H11 115.6 . . ?
C39 O11 Gd2 130.7(6) . . ?
C39 O11 H11A 117.6 . . ?
Gd2 O11 H11A 111.0 . . ?
N4 O12 Gd2 97.8(6) . . ?
N1 C12 C13 109.7(7) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N4 O13 Gd2 96.6(6) . . ?
C18 C13 C14 118.8(9) . . ?
C18 C13 C12 122.7(9) . . ?
C14 C13 C12 118.5(8) . . ?
O2 C14 C13 122.1(8) . . ?
O2 C14 C15 118.7(8) . . ?
C13 C14 C15 119.1(8) . . ?
C16 C15 O3 125.1(8) . . ?
C16 C15 C14 121.0(9) . . ?
O3 C15 C14 113.9(7) . . ?
C17 C16 C15 118.5(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 122.1(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 120.5(10) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C29 119.5(9) . . ?
O4 C20 C21 123.1(8) . . ?
C29 C20 C21 117.3(9) . . ?
C20 C21 C22 119.9(8) . . ?
C20 C21 C30 119.4(9) . . ?
C22 C21 C30 120.7(9) . . ?
C23 C22 C21 125.3(9) . . ?
C23 C22 C27 115.6(9) . . ?
C21 C22 C27 119.1(9) . . ?
C24 C23 C22 123.0(11) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 120.9(11) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.4(11) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.1(11) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 120.5(10) . . ?
C26 C27 C22 119.9(10) . . ?
C28 C27 C22 119.6(9) . . ?
C29 C28 C27 120.4(10) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C20 123.4(10) . . ?
C28 C29 H29 118.3 . . ?
C20 C29 H29 118.3 . . ?
N2 C30 C21 130.0(9) . . ?
N2 C30 H30 115.0 . . ?
C21 C30 H30 115.0 . . ?
N2 C31 C32 107.3(8) . . ?
N2 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
N2 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C37 C32 C33 118.6(11) . . ?
C37 C32 C31 122.4(10) . . ?
C33 C32 C31 118.9(9) . . ?
O5 C33 C34 118.9(9) . . ?
O5 C33 C32 121.4(9) . . ?
C34 C33 C32 119.7(9) . . ?
C35 C34 O6 125.5(11) . . ?
C35 C34 C33 120.8(11) . . ?
O6 C34 C33 113.6(9) . . ?
C34 C35 C36 118.9(12) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 122.3(11) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C32 119.6(11) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 O11 110.1(12) . . ?
C40 C39 H39A 109.6 . . ?
O11 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
O11 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 C42 86.5(10) . . ?
O7 C41 H41A 114.2 . . ?
C42 C41 H41A 114.2 . . ?
O7 C41 H41B 114.2 . . ?
C42 C41 H41B 114.2 . . ?
H41A C41 H41B 111.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N5 C47 120.0 . . ?
C44 C43 N5 120.0 . . ?
C44 C43 H43 120.0 . . ?
N5 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 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
O1 Gd1 N1 C11 7.5(7) . . . . ?
O2 Gd1 N1 C11 -153.3(8) . . . . ?
O5 Gd1 N1 C11 -179.2(6) . . . . ?
O8 Gd1 N1 C11 117.0(8) . . . . ?
O7 Gd1 N1 C11 -77.8(8) . . . . ?
O9 Gd1 N1 C11 78.8(8) . . . . ?
O6 Gd1 N1 C11 -16.8(10) . . . . ?
N3 Gd1 N1 C11 98.2(8) . . . . ?
Gd2 Gd1 N1 C11 -157.7(7) . . . . ?
O1 Gd1 N1 C12 -169.4(6) . . . . ?
O2 Gd1 N1 C12 29.8(5) . . . . ?
O5 Gd1 N1 C12 3.9(7) . . . . ?
O8 Gd1 N1 C12 -59.9(6) . . . . ?
O7 Gd1 N1 C12 105.3(6) . . . . ?
O9 Gd1 N1 C12 -98.2(6) . . . . ?
O6 Gd1 N1 C12 166.2(5) . . . . ?
N3 Gd1 N1 C12 -78.7(6) . . . . ?
Gd2 Gd1 N1 C12 25.3(6) . . . . ?
C2 C1 O1 Gd1 22.9(17) . . . . ?
C10 C1 O1 Gd1 -158.4(8) . . . . ?
O2 Gd1 O1 C1 11.2(14) . . . . ?
O5 Gd1 O1 C1 164.3(10) . . . . ?
O8 Gd1 O1 C1 -93.6(12) . . . . ?
N1 Gd1 O1 C1 -22.3(11) . . . . ?
O7 Gd1 O1 C1 75.9(12) . . . . ?
O9 Gd1 O1 C1 -139.7(12) . . . . ?
O6 Gd1 O1 C1 145.8(12) . . . . ?
N3 Gd1 O1 C1 -116.8(12) . . . . ?
Gd2 Gd1 O1 C1 90.1(13) . . . . ?
O1 Gd1 Gd2 O4 0.2(9) . . . . ?
O2 Gd1 Gd2 O4 100.0(6) . . . . ?
O5 Gd1 Gd2 O4 -94.4(6) . . . . ?
O8 Gd1 Gd2 O4 -176.3(5) . . . . ?
N1 Gd1 Gd2 O4 107.5(5) . . . . ?
O7 Gd1 Gd2 O4 14.7(6) . . . . ?
O9 Gd1 Gd2 O4 -127.1(5) . . . . ?
O6 Gd1 Gd2 O4 -54.4(5) . . . . ?
N3 Gd1 Gd2 O4 -152.4(5) . . . . ?
O1 Gd1 Gd2 O5 94.6(8) . . . . ?
O2 Gd1 Gd2 O5 -165.6(3) . . . . ?
O8 Gd1 Gd2 O5 -81.9(3) . . . . ?
N1 Gd1 Gd2 O5 -158.1(3) . . . . ?
O7 Gd1 Gd2 O5 109.1(4) . . . . ?
O9 Gd1 Gd2 O5 -32.7(3) . . . . ?
O6 Gd1 Gd2 O5 40.0(3) . . . . ?
N3 Gd1 Gd2 O5 -58.0(3) . . . . ?
O1 Gd1 Gd2 O2 -99.8(8) . . . . ?
O5 Gd1 Gd2 O2 165.6(3) . . . . ?
O8 Gd1 Gd2 O2 83.8(3) . . . . ?
N1 Gd1 Gd2 O2 7.5(3) . . . . ?
O7 Gd1 Gd2 O2 -85.3(4) . . . . ?
O9 Gd1 Gd2 O2 132.9(3) . . . . ?
O6 Gd1 Gd2 O2 -154.4(3) . . . . ?
N3 Gd1 Gd2 O2 107.7(3) . . . . ?
O1 Gd1 Gd2 O11 8.7(7) . . . . ?
O2 Gd1 Gd2 O11 108.5(3) . . . . ?
O5 Gd1 Gd2 O11 -85.8(3) . . . . ?
O8 Gd1 Gd2 O11 -167.7(3) . . . . ?
N1 Gd1 Gd2 O11 116.0(3) . . . . ?
O7 Gd1 Gd2 O11 23.2(4) . . . . ?
O9 Gd1 Gd2 O11 -118.6(3) . . . . ?
O6 Gd1 Gd2 O11 -45.9(3) . . . . ?
N3 Gd1 Gd2 O11 -143.8(3) . . . . ?
O1 Gd1 Gd2 O12 -136.9(7) . . . . ?
O2 Gd1 Gd2 O12 -37.1(3) . . . . ?
O5 Gd1 Gd2 O12 128.5(3) . . . . ?
O8 Gd1 Gd2 O12 46.6(3) . . . . ?
N1 Gd1 Gd2 O12 -29.6(3) . . . . ?
O7 Gd1 Gd2 O12 -122.4(4) . . . . ?
O9 Gd1 Gd2 O12 95.8(3) . . . . ?
O6 Gd1 Gd2 O12 168.5(3) . . . . ?
N3 Gd1 Gd2 O12 70.5(3) . . . . ?
O1 Gd1 Gd2 O13 174.9(7) . . . . ?
O2 Gd1 Gd2 O13 -85.4(3) . . . . ?
O5 Gd1 Gd2 O13 80.3(3) . . . . ?
O8 Gd1 Gd2 O13 -1.6(2) . . . . ?
N1 Gd1 Gd2 O13 -77.9(3) . . . . ?
O7 Gd1 Gd2 O13 -170.7(4) . . . . ?
O9 Gd1 Gd2 O13 47.6(3) . . . . ?
O6 Gd1 Gd2 O13 120.3(3) . . . . ?
N3 Gd1 Gd2 O13 22.3(3) . . . . ?
O1 Gd1 Gd2 N2 100.4(7) . . . . ?
O2 Gd1 Gd2 N2 -159.8(3) . . . . ?
O5 Gd1 Gd2 N2 5.8(3) . . . . ?
O8 Gd1 Gd2 N2 -76.0(2) . . . . ?
N1 Gd1 Gd2 N2 -152.3(3) . . . . ?
O7 Gd1 Gd2 N2 114.9(4) . . . . ?
O9 Gd1 Gd2 N2 -26.9(3) . . . . ?
O6 Gd1 Gd2 N2 45.8(3) . . . . ?
N3 Gd1 Gd2 N2 -52.2(3) . . . . ?
O1 Gd1 Gd2 O3 -64.2(7) . . . . ?
O2 Gd1 Gd2 O3 35.5(3) . . . . ?
O5 Gd1 Gd2 O3 -158.8(3) . . . . ?
O8 Gd1 Gd2 O3 119.3(2) . . . . ?
N1 Gd1 Gd2 O3 43.0(2) . . . . ?
O7 Gd1 Gd2 O3 -49.8(4) . . . . ?
O9 Gd1 Gd2 O3 168.5(3) . . . . ?
O6 Gd1 Gd2 O3 -118.8(2) . . . . ?
N3 Gd1 Gd2 O3 143.2(3) . . . . ?
O1 Gd1 Gd2 N4 -162.6(7) . . . . ?
O2 Gd1 Gd2 N4 -62.8(3) . . . . ?
O5 Gd1 Gd2 N4 102.8(3) . . . . ?
O8 Gd1 Gd2 N4 21.0(3) . . . . ?
N1 Gd1 Gd2 N4 -55.3(3) . . . . ?
O7 Gd1 Gd2 N4 -148.1(4) . . . . ?
O9 Gd1 Gd2 N4 70.1(3) . . . . ?
O6 Gd1 Gd2 N4 142.8(3) . . . . ?
N3 Gd1 Gd2 N4 44.8(3) . . . . ?
O1 Gd1 O2 C14 -7.2(9) . . . . ?
O5 Gd1 O2 C14 -170.4(7) . . . . ?
O8 Gd1 O2 C14 102.9(7) . . . . ?
N1 Gd1 O2 C14 25.4(6) . . . . ?
O7 Gd1 O2 C14 -74.9(7) . . . . ?
O9 Gd1 O2 C14 134.3(6) . . . . ?
O6 Gd1 O2 C14 -130.8(6) . . . . ?
N3 Gd1 O2 C14 116.4(7) . . . . ?
Gd2 Gd1 O2 C14 -161.7(8) . . . . ?
O1 Gd1 O2 Gd2 154.5(4) . . . . ?
O5 Gd1 O2 Gd2 -8.8(2) . . . . ?
O8 Gd1 O2 Gd2 -95.4(3) . . . . ?
N1 Gd1 O2 Gd2 -172.9(3) . . . . ?
O7 Gd1 O2 Gd2 86.8(4) . . . . ?
O9 Gd1 O2 Gd2 -64.0(4) . . . . ?
O6 Gd1 O2 Gd2 30.9(4) . . . . ?
N3 Gd1 O2 Gd2 -81.9(3) . . . . ?
O4 Gd2 O2 C14 19.7(8) . . . . ?
O5 Gd2 O2 C14 172.5(6) . . . . ?
O11 Gd2 O2 C14 96.3(6) . . . . ?
O12 Gd2 O2 C14 -51.7(6) . . . . ?
O13 Gd2 O2 C14 -102.2(6) . . . . ?
N2 Gd2 O2 C14 -163.0(5) . . . . ?
O3 Gd2 O2 C14 23.5(5) . . . . ?
N4 Gd2 O2 C14 -76.8(6) . . . . ?
Gd1 Gd2 O2 C14 163.6(7) . . . . ?
O4 Gd2 O2 Gd1 -143.9(4) . . . . ?
O5 Gd2 O2 Gd1 8.9(2) . . . . ?
O11 Gd2 O2 Gd1 -67.2(3) . . . . ?
O12 Gd2 O2 Gd1 144.8(3) . . . . ?
O13 Gd2 O2 Gd1 94.2(3) . . . . ?
N2 Gd2 O2 Gd1 33.4(5) . . . . ?
O3 Gd2 O2 Gd1 -140.1(3) . . . . ?
N4 Gd2 O2 Gd1 119.6(3) . . . . ?
O4 Gd2 N2 C30 -3.8(8) . . . . ?
O5 Gd2 N2 C30 -158.5(8) . . . . ?
O2 Gd2 N2 C30 177.9(7) . . . . ?
O11 Gd2 N2 C30 -83.8(8) . . . . ?
O12 Gd2 N2 C30 75.5(8) . . . . ?
O13 Gd2 N2 C30 113.6(8) . . . . ?
O3 Gd2 N2 C30 -13.8(11) . . . . ?
N4 Gd2 N2 C30 93.4(8) . . . . ?
Gd1 Gd2 N2 C30 -162.0(7) . . . . ?
O4 Gd2 N2 C31 -178.8(7) . . . . ?
O5 Gd2 N2 C31 26.5(6) . . . . ?
O2 Gd2 N2 C31 2.9(8) . . . . ?
O11 Gd2 N2 C31 101.2(6) . . . . ?
O12 Gd2 N2 C31 -99.5(6) . . . . ?
O13 Gd2 N2 C31 -61.3(6) . . . . ?
O3 Gd2 N2 C31 171.2(5) . . . . ?
N4 Gd2 N2 C31 -81.6(6) . . . . ?
Gd1 Gd2 N2 C31 23.0(6) . . . . ?
O1 C1 C2 C3 175.2(9) . . . . ?
C10 C1 C2 C3 -3.5(14) . . . . ?
O1 C1 C2 C11 -0.6(15) . . . . ?
C10 C1 C2 C11 -179.3(9) . . . . ?
O1 Gd1 N3 O10 103(65) . . . . ?
O2 Gd1 N3 O10 -48(65) . . . . ?
O5 Gd1 N3 O10 -113(65) . . . . ?
O8 Gd1 N3 O10 -15(65) . . . . ?
N1 Gd1 N3 O10 31(65) . . . . ?
O7 Gd1 N3 O10 -168(100) . . . . ?
O9 Gd1 N3 O10 165(65) . . . . ?
O6 Gd1 N3 O10 -176(100) . . . . ?
Gd2 Gd1 N3 O10 -84(65) . . . . ?
O1 Gd1 N3 O9 -62.1(6) . . . . ?
O2 Gd1 N3 O9 146.9(6) . . . . ?
O5 Gd1 N3 O9 81.5(6) . . . . ?
O8 Gd1 N3 O9 179.3(10) . . . . ?
N1 Gd1 N3 O9 -134.7(6) . . . . ?
O7 Gd1 N3 O9 27.1(18) . . . . ?
O6 Gd1 N3 O9 18.6(6) . . . . ?
Gd2 Gd1 N3 O9 111.2(6) . . . . ?
O1 Gd1 N3 O8 118.6(6) . . . . ?
O2 Gd1 N3 O8 -32.4(6) . . . . ?
O5 Gd1 N3 O8 -97.9(6) . . . . ?
N1 Gd1 N3 O8 46.0(6) . . . . ?
O7 Gd1 N3 O8 -152.3(14) . . . . ?
O9 Gd1 N3 O8 -179.3(10) . . . . ?
O6 Gd1 N3 O8 -160.8(6) . . . . ?
Gd2 Gd1 N3 O8 -68.2(6) . . . . ?
O4 Gd2 O3 C15 156.9(6) . . . . ?
O5 Gd2 O3 C15 -57.4(6) . . . . ?
O2 Gd2 O3 C15 -20.8(5) . . . . ?
O11 Gd2 O3 C15 -117.5(6) . . . . ?
O12 Gd2 O3 C15 67.0(6) . . . . ?
O13 Gd2 O3 C15 50.1(6) . . . . ?
N2 Gd2 O3 C15 166.6(5) . . . . ?
N4 Gd2 O3 C15 61.1(6) . . . . ?
Gd1 Gd2 O3 C15 -42.4(5) . . . . ?
O4 Gd2 O3 C19 -21.3(8) . . . . ?
O5 Gd2 O3 C19 124.3(7) . . . . ?
O2 Gd2 O3 C19 161.0(8) . . . . ?
O11 Gd2 O3 C19 64.3(8) . . . . ?
O12 Gd2 O3 C19 -111.2(8) . . . . ?
O13 Gd2 O3 C19 -128.1(8) . . . . ?
N2 Gd2 O3 C19 -11.6(10) . . . . ?
N4 Gd2 O3 C19 -117.1(8) . . . . ?
Gd1 Gd2 O3 C19 139.4(7) . . . . ?
C1 C2 C3 C4 -178.9(9) . . . . ?
C11 C2 C3 C4 -3.0(13) . . . . ?
C1 C2 C3 C8 0.8(13) . . . . ?
C11 C2 C3 C8 176.7(8) . . . . ?
O4 Gd2 N4 O14 40(11) . . . . ?
O5 Gd2 N4 O14 -109(11) . . . . ?
O2 Gd2 N4 O14 -176(11) . . . . ?
O11 Gd2 N4 O14 129(10) . . . . ?
O12 Gd2 N4 O14 106(11) . . . . ?
O13 Gd2 N4 O14 -83(11) . . . . ?
N2 Gd2 N4 O14 -31(11) . . . . ?
O3 Gd2 N4 O14 120(11) . . . . ?
Gd1 Gd2 N4 O14 -146(11) . . . . ?
O4 Gd2 N4 O13 123.2(6) . . . . ?
O5 Gd2 N4 O13 -26.2(7) . . . . ?
O2 Gd2 N4 O13 -93.7(6) . . . . ?
O11 Gd2 N4 O13 -148.1(16) . . . . ?
O12 Gd2 N4 O13 -170.9(10) . . . . ?
N2 Gd2 N4 O13 51.3(6) . . . . ?
O3 Gd2 N4 O13 -157.6(6) . . . . ?
Gd1 Gd2 N4 O13 -63.0(6) . . . . ?
O4 Gd2 N4 O12 -65.9(6) . . . . ?
O5 Gd2 N4 O12 144.8(6) . . . . ?
O2 Gd2 N4 O12 77.2(6) . . . . ?
O11 Gd2 N4 O12 23(2) . . . . ?
O13 Gd2 N4 O12 170.9(10) . . . . ?
N2 Gd2 N4 O12 -137.8(6) . . . . ?
O3 Gd2 N4 O12 13.3(6) . . . . ?
Gd1 Gd2 N4 O12 108.0(6) . . . . ?
O5 Gd2 O4 C20 36.8(13) . . . . ?
O2 Gd2 O4 C20 174.0(10) . . . . ?
O11 Gd2 O4 C20 95.3(12) . . . . ?
O12 Gd2 O4 C20 -116.4(12) . . . . ?
O13 Gd2 O4 C20 -70.6(12) . . . . ?
N2 Gd2 O4 C20 -4.3(11) . . . . ?
O3 Gd2 O4 C20 170.6(12) . . . . ?
N4 Gd2 O4 C20 -93.2(12) . . . . ?
Gd1 Gd2 O4 C20 103.7(11) . . . . ?
C8 C3 C4 C5 -1.5(14) . . . . ?
C2 C3 C4 C5 178.2(9) . . . . ?
O4 Gd2 O5 C33 -7.6(8) . . . . ?
O2 Gd2 O5 C33 -161.9(7) . . . . ?
O11 Gd2 O5 C33 -67.9(7) . . . . ?
O12 Gd2 O5 C33 137.7(7) . . . . ?
O13 Gd2 O5 C33 108.5(7) . . . . ?
N2 Gd2 O5 C33 32.2(7) . . . . ?
O3 Gd2 O5 C33 -126.8(7) . . . . ?
N4 Gd2 O5 C33 119.5(7) . . . . ?
Gd1 Gd2 O5 C33 -153.2(8) . . . . ?
O4 Gd2 O5 Gd1 145.6(3) . . . . ?
O2 Gd2 O5 Gd1 -8.7(2) . . . . ?
O11 Gd2 O5 Gd1 85.3(3) . . . . ?
O12 Gd2 O5 Gd1 -69.0(4) . . . . ?
O13 Gd2 O5 Gd1 -98.3(3) . . . . ?
N2 Gd2 O5 Gd1 -174.5(3) . . . . ?
O3 Gd2 O5 Gd1 26.4(3) . . . . ?
N4 Gd2 O5 Gd1 -87.3(3) . . . . ?
O1 Gd1 O5 C33 -0.3(8) . . . . ?
O2 Gd1 O5 C33 163.4(7) . . . . ?
O8 Gd1 O5 C33 -108.3(6) . . . . ?
N1 Gd1 O5 C33 -169.6(6) . . . . ?
O7 Gd1 O5 C33 87.0(7) . . . . ?
O9 Gd1 O5 C33 -56.8(6) . . . . ?
O6 Gd1 O5 C33 19.9(6) . . . . ?
N3 Gd1 O5 C33 -82.7(6) . . . . ?
Gd2 Gd1 O5 C33 154.6(7) . . . . ?
O1 Gd1 O5 Gd2 -154.9(4) . . . . ?
O2 Gd1 O5 Gd2 8.8(2) . . . . ?
O8 Gd1 O5 Gd2 97.0(3) . . . . ?
N1 Gd1 O5 Gd2 35.8(5) . . . . ?
O7 Gd1 O5 Gd2 -67.6(3) . . . . ?
O9 Gd1 O5 Gd2 148.6(3) . . . . ?
O6 Gd1 O5 Gd2 -134.7(3) . . . . ?
N3 Gd1 O5 Gd2 122.7(3) . . . . ?
C3 C4 C5 C6 -0.6(16) . . . . ?
O1 Gd1 O6 C34 151.0(7) . . . . ?
O2 Gd1 O6 C34 -58.4(8) . . . . ?
O5 Gd1 O6 C34 -16.9(6) . . . . ?
O8 Gd1 O6 C34 50.3(8) . . . . ?
N1 Gd1 O6 C34 174.5(6) . . . . ?
O7 Gd1 O6 C34 -118.0(8) . . . . ?
O9 Gd1 O6 C34 68.3(7) . . . . ?
N3 Gd1 O6 C34 60.0(7) . . . . ?
Gd2 Gd1 O6 C34 -41.1(7) . . . . ?
O1 Gd1 O6 C38 -21.8(9) . . . . ?
O2 Gd1 O6 C38 128.8(9) . . . . ?
O5 Gd1 O6 C38 170.3(10) . . . . ?
O8 Gd1 O6 C38 -122.5(9) . . . . ?
N1 Gd1 O6 C38 1.7(12) . . . . ?
O7 Gd1 O6 C38 69.3(9) . . . . ?
O9 Gd1 O6 C38 -104.5(9) . . . . ?
N3 Gd1 O6 C38 -112.7(9) . . . . ?
Gd2 Gd1 O6 C38 146.1(9) . . . . ?
C4 C5 C6 C7 1.6(17) . . . . ?
C5 C6 C7 C8 -0.5(17) . . . . ?
O1 Gd1 O7 C41 -74.9(11) . . . . ?
O2 Gd1 O7 C41 72.5(11) . . . . ?
O5 Gd1 O7 C41 141.9(11) . . . . ?
O8 Gd1 O7 C41 64(2) . . . . ?
N1 Gd1 O7 C41 -2.9(11) . . . . ?
O9 Gd1 O7 C41 -145.6(10) . . . . ?
O6 Gd1 O7 C41 -155.6(12) . . . . ?
N3 Gd1 O7 C41 -164.5(13) . . . . ?
Gd2 Gd1 O7 C41 108.8(11) . . . . ?
O10 N3 O8 Gd1 179.8(9) . . . . ?
O9 N3 O8 Gd1 -0.7(10) . . . . ?
O1 Gd1 O8 N3 -64.8(6) . . . . ?
O2 Gd1 O8 N3 149.5(6) . . . . ?
O5 Gd1 O8 N3 79.3(6) . . . . ?
N1 Gd1 O8 N3 -132.7(6) . . . . ?
O7 Gd1 O8 N3 157.6(14) . . . . ?
O9 Gd1 O8 N3 0.4(6) . . . . ?
O6 Gd1 O8 N3 22.6(7) . . . . ?
Gd2 Gd1 O8 N3 114.3(6) . . . . ?
C6 C7 C8 C9 -179.9(10) . . . . ?
C6 C7 C8 C3 -1.7(16) . . . . ?
C4 C3 C8 C7 2.6(13) . . . . ?
C2 C3 C8 C7 -177.2(9) . . . . ?
C4 C3 C8 C9 -179.1(9) . . . . ?
C2 C3 C8 C9 1.1(13) . . . . ?
O10 N3 O9 Gd1 -179.8(9) . . . . ?
O8 N3 O9 Gd1 0.6(9) . . . . ?
O1 Gd1 O9 N3 116.4(6) . . . . ?
O2 Gd1 O9 N3 -42.1(7) . . . . ?
O5 Gd1 O9 N3 -94.0(6) . . . . ?
O8 Gd1 O9 N3 -0.4(6) . . . . ?
N1 Gd1 O9 N3 50.1(6) . . . . ?
O7 Gd1 O9 N3 -170.5(7) . . . . ?
O6 Gd1 O9 N3 -160.8(6) . . . . ?
Gd2 Gd1 O9 N3 -75.5(6) . . . . ?
C7 C8 C9 C10 177.9(10) . . . . ?
C3 C8 C9 C10 -0.3(15) . . . . ?
C8 C9 C10 C1 -2.5(16) . . . . ?
O1 C1 C10 C9 -174.3(10) . . . . ?
C2 C1 C10 C9 4.4(15) . . . . ?
C12 N1 C11 C2 -179.9(8) . . . . ?
Gd1 N1 C11 C2 3.2(14) . . . . ?
C1 C2 C11 N1 -10.2(15) . . . . ?
C3 C2 C11 N1 174.0(9) . . . . ?
O4 Gd2 O11 C39 -12.1(13) . . . . ?
O5 Gd2 O11 C39 134.2(13) . . . . ?
O2 Gd2 O11 C39 -156.1(13) . . . . ?
O12 Gd2 O11 C39 -84.3(14) . . . . ?
O13 Gd2 O11 C39 122.9(14) . . . . ?
N2 Gd2 O11 C39 58.5(13) . . . . ?
O3 Gd2 O11 C39 -92.1(13) . . . . ?
N4 Gd2 O11 C39 -102(2) . . . . ?
Gd1 Gd2 O11 C39 170.9(13) . . . . ?
O14 N4 O12 Gd2 -174.4(9) . . . . ?
O13 N4 O12 Gd2 8.4(9) . . . . ?
O4 Gd2 O12 N4 114.9(6) . . . . ?
O5 Gd2 O12 N4 -44.0(7) . . . . ?
O2 Gd2 O12 N4 -99.8(6) . . . . ?
O11 Gd2 O12 N4 -174.1(5) . . . . ?
O13 Gd2 O12 N4 -5.0(6) . . . . ?
N2 Gd2 O12 N4 45.6(7) . . . . ?
O3 Gd2 O12 N4 -166.2(7) . . . . ?
Gd1 Gd2 O12 N4 -79.3(6) . . . . ?
C11 N1 C12 C13 107.7(9) . . . . ?
Gd1 N1 C12 C13 -74.9(7) . . . . ?
O14 N4 O13 Gd2 174.4(9) . . . . ?
O12 N4 O13 Gd2 -8.3(9) . . . . ?
O4 Gd2 O13 N4 -62.3(7) . . . . ?
O5 Gd2 O13 N4 155.1(6) . . . . ?
O2 Gd2 O13 N4 84.9(6) . . . . ?
O11 Gd2 O13 N4 166.1(7) . . . . ?
O12 Gd2 O13 N4 5.0(6) . . . . ?
N2 Gd2 O13 N4 -126.3(7) . . . . ?
O3 Gd2 O13 N4 26.1(7) . . . . ?
Gd1 Gd2 O13 N4 119.8(6) . . . . ?
N1 C12 C13 C18 -116.1(9) . . . . ?
N1 C12 C13 C14 66.9(10) . . . . ?
Gd1 O2 C14 C13 -43.4(11) . . . . ?
Gd2 O2 C14 C13 156.5(6) . . . . ?
Gd1 O2 C14 C15 134.7(7) . . . . ?
Gd2 O2 C14 C15 -25.4(10) . . . . ?
C18 C13 C14 O2 178.8(8) . . . . ?
C12 C13 C14 O2 -4.1(12) . . . . ?
C18 C13 C14 C15 0.7(13) . . . . ?
C12 C13 C14 C15 177.8(8) . . . . ?
C19 O3 C15 C16 15.9(13) . . . . ?
Gd2 O3 C15 C16 -162.5(8) . . . . ?
C19 O3 C15 C14 -165.2(8) . . . . ?
Gd2 O3 C15 C14 16.4(9) . . . . ?
O2 C14 C15 C16 -176.7(8) . . . . ?
C13 C14 C15 C16 1.5(13) . . . . ?
O2 C14 C15 O3 4.4(11) . . . . ?
C13 C14 C15 O3 -177.5(7) . . . . ?
O3 C15 C16 C17 176.4(9) . . . . ?
C14 C15 C16 C17 -2.4(15) . . . . ?
C15 C16 C17 C18 1.2(17) . . . . ?
C16 C17 C18 C13 0.9(17) . . . . ?
C14 C13 C18 C17 -1.9(15) . . . . ?
C12 C13 C18 C17 -178.9(9) . . . . ?
Gd2 O4 C20 C29 -167.4(8) . . . . ?
Gd2 O4 C20 C21 8.9(18) . . . . ?
O4 C20 C21 C22 177.6(9) . . . . ?
C29 C20 C21 C22 -6.1(13) . . . . ?
O4 C20 C21 C30 -4.6(14) . . . . ?
C29 C20 C21 C30 171.8(9) . . . . ?
C20 C21 C22 C23 -175.0(9) . . . . ?
C30 C21 C22 C23 7.1(15) . . . . ?
C20 C21 C22 C27 6.2(13) . . . . ?
C30 C21 C22 C27 -171.6(8) . . . . ?
C21 C22 C23 C24 -178.2(10) . . . . ?
C27 C22 C23 C24 0.5(15) . . . . ?
C22 C23 C24 C25 0.9(18) . . . . ?
C23 C24 C25 C26 -0.5(17) . . . . ?
C24 C25 C26 C27 -1.3(16) . . . . ?
C25 C26 C27 C28 -178.9(10) . . . . ?
C25 C26 C27 C22 2.8(15) . . . . ?
C23 C22 C27 C26 -2.3(13) . . . . ?
C21 C22 C27 C26 176.5(9) . . . . ?
C23 C22 C27 C28 179.4(9) . . . . ?
C21 C22 C27 C28 -1.8(13) . . . . ?
C26 C27 C28 C29 178.9(10) . . . . ?
C22 C27 C28 C29 -2.8(15) . . . . ?
C27 C28 C29 C20 3.0(17) . . . . ?
O4 C20 C29 C28 178.0(10) . . . . ?
C21 C20 C29 C28 1.5(16) . . . . ?
C31 N2 C30 C21 -177.8(9) . . . . ?
Gd2 N2 C30 C21 7.3(15) . . . . ?
C20 C21 C30 N2 -2.9(15) . . . . ?
C22 C21 C30 N2 175.0(9) . . . . ?
C30 N2 C31 C32 110.3(9) . . . . ?
Gd2 N2 C31 C32 -74.0(8) . . . . ?
N2 C31 C32 C37 -112.8(10) . . . . ?
N2 C31 C32 C33 70.3(11) . . . . ?
Gd2 O5 C33 C34 128.3(8) . . . . ?
Gd1 O5 C33 C34 -22.1(11) . . . . ?
Gd2 O5 C33 C32 -50.1(11) . . . . ?
Gd1 O5 C33 C32 159.5(7) . . . . ?
C37 C32 C33 O5 179.2(9) . . . . ?
C31 C32 C33 O5 -3.7(13) . . . . ?
C37 C32 C33 C34 0.8(15) . . . . ?
C31 C32 C33 C34 177.9(9) . . . . ?
C38 O6 C34 C35 9.2(17) . . . . ?
Gd1 O6 C34 C35 -164.3(10) . . . . ?
C38 O6 C34 C33 -173.6(10) . . . . ?
Gd1 O6 C34 C33 12.8(11) . . . . ?
O5 C33 C34 C35 -177.8(10) . . . . ?
C32 C33 C34 C35 0.6(16) . . . . ?
O5 C33 C34 O6 4.9(13) . . . . ?
C32 C33 C34 O6 -176.7(8) . . . . ?
O6 C34 C35 C36 177.5(12) . . . . ?
C33 C34 C35 C36 0.5(19) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C32 5(2) . . . . ?
C33 C32 C37 C36 -3.4(17) . . . . ?
C31 C32 C37 C36 179.6(11) . . . . ?
Gd2 O11 C39 C40 -144.5(13) . . . . ?
Gd1 O7 C41 C42 -149.1(9) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.40 2.857(16) 113.9 .
O11 H11A O7 0.85 2.09 2.919(15) 165.0 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lq39q
_database_code_depnum_ccdc_archive 'CCDC 1481003'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H89 Dy4 N9 O28'
_chemical_formula_sum            'C89 H89 Dy4 N9 O28'
_chemical_formula_weight         2382.70

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   11.730(3)
_cell_length_b                   13.274(3)
_cell_length_c                   15.565(4)
_cell_angle_alpha                90.599(4)
_cell_angle_beta                 101.174(5)
_cell_angle_gamma                110.914(4)
_cell_volume                     2212.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15663
_cell_measurement_theta_min      0.985
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15663
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.20
_reflns_number_total             10904
_reflns_number_gt                6619
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. During the refinement,
 Thermal motion of C43 and C44,C45 and C46, C41 and O7 are restrained by
 'delu'and 'simu'.DFIX restraint was used for reasoned band distance O7 and
 H7a, O11 and H11a, C41 and C42, C42 and H42b, C42 and H41a, C42 and H41b.
 DANG restraint was used for reasoned band distance H7a and C41, H11a and C39,
 H7a and Dy1,H11a and Dy2.EADP restraint was used for C43 and N5, C41 and C42.
 Hydrogen atoms 
were placed in idealized positions and updated with
 each cycle of 
refinement.
;

_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)+(0.1048P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10733
_refine_ls_number_parameters     590
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68054(4) 0.36995(3) 0.29568(3) 0.04518(14) Uani 1 1 d D A -1
N1 N 0.6198(7) 0.3133(5) 0.4324(5) 0.0463(16) Uani 1 1 d . A -1
C1 C 0.7046(9) 0.1459(7) 0.3707(6) 0.053(2) Uani 1 1 d . A -1
O1 O 0.6958(8) 0.2115(5) 0.3115(4) 0.069(2) Uani 1 1 d . A -1
Dy2 Dy 0.75459(4) 0.67066(3) 0.27466(2) 0.04315(14) Uani 1 1 d D A -1
O2 O 0.7066(5) 0.5324(4) 0.3680(3) 0.0424(13) Uani 1 1 d . A -1
N2 N 0.7127(6) 0.7153(6) 0.1225(5) 0.0477(17) Uani 1 1 d . A -1
C2 C 0.6685(9) 0.1494(6) 0.4524(6) 0.052(2) Uani 1 1 d . A -1
N3 N 0.4305(9) 0.2780(7) 0.1893(6) 0.065(2) Uani 1 1 d . A -1
O3 O 0.8773(6) 0.7235(5) 0.4309(4) 0.0550(16) Uani 1 1 d . A -1
C3 C 0.6762(8) 0.0686(6) 0.5134(6) 0.051(2) Uani 1 1 d . A -1
N4 N 0.5334(9) 0.6991(7) 0.3016(6) 0.062(2) Uani 1 1 d . A -1
O4 O 0.8659(6) 0.8404(5) 0.2712(4) 0.0591(17) Uani 1 1 d . A -1
C4 C 0.6439(9) 0.0645(8) 0.5963(7) 0.060(2) Uani 1 1 d . A -1
H4 H 0.6209 0.1193 0.6162 0.071 Uiso 1 1 calc R A -1
O5 O 0.6966(5) 0.5038(4) 0.1973(4) 0.0453(13) Uani 1 1 d . A -1
C5 C 0.6455(11) -0.0174(8) 0.6481(8) 0.072(3) Uani 1 1 d . A -1
H5 H 0.6214 -0.0195 0.7017 0.086 Uiso 1 1 calc R A -1
O6 O 0.7988(7) 0.3606(6) 0.1792(5) 0.0674(19) Uani 1 1 d . A -1
C6 C 0.6832(11) -0.0972(9) 0.6204(8) 0.075(3) Uani 1 1 d . A -1
H6 H 0.6829 -0.1530 0.6561 0.090 Uiso 1 1 calc R A -1
C7 C 0.7208(10) -0.0978(7) 0.5432(8) 0.068(3) Uani 1 1 d . A -1
H7 H 0.7470 -0.1521 0.5267 0.082 Uiso 1 1 calc R A -1
O7 O 0.90720(18) 0.4457(9) 0.3491(7) 0.145(4) Uani 1 1 d DU A -1
H7A H 0.9412 0.4394 0.3069 0.174 Uiso 1 1 d RD A -1
O8 O 0.4580(7) 0.3347(6) 0.2621(5) 0.068(2) Uani 1 1 d . A -1
C8 C 0.7189(9) -0.0138(7) 0.4888(6) 0.055(2) Uani 1 1 d . A -1
O9 O 0.5193(8) 0.2643(6) 0.1655(5) 0.071(2) Uani 1 1 d . A -1
C9 C 0.7575(9) -0.0114(7) 0.4069(7) 0.060(3) Uani 1 1 d . A -1
H9 H 0.7874 -0.0634 0.3911 0.072 Uiso 1 1 calc R A -1
C10 C 0.7509(10) 0.0649(7) 0.3530(7) 0.062(3) Uani 1 1 d . A -1
H10 H 0.7782 0.0647 0.3008 0.075 Uiso 1 1 calc R A -1
O10 O 0.3285(8) 0.2430(8) 0.1463(6) 0.107(3) Uani 1 1 d . A -1
C11 C 0.6219(8) 0.2297(7) 0.4758(6) 0.049(2) Uani 1 1 d . A -1
H11 H 0.5902 0.2217 0.5267 0.059 Uiso 1 1 calc R A -1
O11 O 0.9483(4) 0.6478(5) 0.2785(6) 0.087(3) Uani 1 1 d D A -1
H11A H 0.9497 0.5888 0.2998 0.105 Uiso 1 1 d RD A -1
O12 O 0.6330(7) 0.7343(6) 0.3558(5) 0.0694(19) Uani 1 1 d . A -1
C12 C 0.5640(9) 0.3827(7) 0.4711(6) 0.052(2) Uani 1 1 d . A -1
H12A H 0.5217 0.3459 0.5160 0.062 Uiso 1 1 calc R A -1
H12B H 0.5030 0.3964 0.4259 0.062 Uiso 1 1 calc R A -1
O13 O 0.5325(6) 0.6373(7) 0.2393(5) 0.077(2) Uani 1 1 d . A -1
C13 C 0.6662(8) 0.4896(6) 0.5115(6) 0.0460(19) Uani 1 1 d . A -1
C14 C 0.7288(7) 0.5579(7) 0.4567(5) 0.0408(18) Uani 1 1 d . A -1
O14 O 0.4383(8) 0.7149(7) 0.3089(6) 0.091(3) Uani 1 1 d . A -1
C15 C 0.8239(8) 0.6581(7) 0.4929(5) 0.048(2) Uani 1 1 d . A -1
C16 C 0.8566(10) 0.6873(7) 0.5818(6) 0.059(2) Uani 1 1 d . A -1
H16 H 0.9216 0.7518 0.6050 0.071 Uiso 1 1 calc R A -1
C17 C 0.7900(12) 0.6177(8) 0.6361(7) 0.070(3) Uani 1 1 d . A -1
H17 H 0.8087 0.6373 0.6962 0.084 Uiso 1 1 calc R A -1
C18 C 0.6945(11) 0.5180(8) 0.6017(6) 0.061(3) Uani 1 1 d . A -1
H18 H 0.6511 0.4718 0.6386 0.073 Uiso 1 1 calc R A -1
C19 C 0.9866(10) 0.8133(8) 0.4622(7) 0.071(3) Uani 1 1 d . A -1
H19A H 1.0121 0.8132 0.5247 0.107 Uiso 1 1 calc R A -1
H19B H 0.9713 0.8784 0.4492 0.107 Uiso 1 1 calc R A -1
H19C H 1.0514 0.8098 0.4344 0.107 Uiso 1 1 calc R A -1
C20 C 0.8973(8) 0.9188(7) 0.2194(6) 0.053(2) Uani 1 1 d . A -1
C21 C 0.8437(8) 0.9106(6) 0.1300(6) 0.0457(19) Uani 1 1 d . A -1
C22 C 0.8799(8) 1.0011(7) 0.0787(6) 0.050(2) Uani 1 1 d . A -1
C23 C 0.8298(10) 1.0017(8) -0.0086(7) 0.060(2) Uani 1 1 d . A -1
H23 H 0.7663 0.9395 -0.0377 0.072 Uiso 1 1 calc R A -1
C24 C 0.8704(11) 1.0909(9) -0.0544(8) 0.076(3) Uani 1 1 d . A -1
H24 H 0.8294 1.0916 -0.1117 0.092 Uiso 1 1 calc R A -1
C25 C 0.9788(11) 1.1850(9) -0.0118(9) 0.079(3) Uani 1 1 d . A -1
H25 H 1.0103 1.2437 -0.0438 0.095 Uiso 1 1 calc R A -1
C26 C 1.0333(10) 1.1877(8) 0.0725(8) 0.063(3) Uani 1 1 d . A -1
H26 H 1.1017 1.2478 0.0997 0.075 Uiso 1 1 calc R A -1
C27 C 0.9848(9) 1.0977(7) 0.1189(7) 0.057(2) Uani 1 1 d . A -1
C28 C 1.0432(9) 1.1022(7) 0.2069(7) 0.062(3) Uani 1 1 d . A -1
H28 H 1.1117 1.1635 0.2318 0.075 Uiso 1 1 calc R A -1
C29 C 1.0006(11) 1.0167(7) 0.2577(7) 0.068(3) Uani 1 1 d . A -1
H29 H 1.0387 1.0225 0.3168 0.081 Uiso 1 1 calc R A -1
C30 C 0.7533(9) 0.8100(7) 0.0877(6) 0.052(2) Uani 1 1 d . A -1
H30 H 0.7186 0.8104 0.0287 0.062 Uiso 1 1 calc R A -1
C31 C 0.6255(8) 0.6233(7) 0.0591(6) 0.054(2) Uani 1 1 d . A -1
H31A H 0.5504 0.5872 0.0811 0.064 Uiso 1 1 calc R A -1
H31B H 0.6018 0.6497 0.0031 0.064 Uiso 1 1 calc R A -1
C32 C 0.6869(9) 0.5466(7) 0.0471(6) 0.056(2) Uani 1 1 d . A -1
C33 C 0.7191(9) 0.4887(7) 0.1186(6) 0.050(2) Uani 1 1 d . A -1
C34 C 0.7764(10) 0.4152(8) 0.1045(7) 0.061(3) Uani 1 1 d . A -1
C35 C 0.8046(14) 0.4014(10) 0.0251(8) 0.093(4) Uani 1 1 d . A -1
H35 H 0.8423 0.3521 0.0172 0.112 Uiso 1 1 calc R A -1
C36 C 0.7788(14) 0.4579(10) -0.0409(8) 0.097(5) Uani 1 1 d . A -1
H36 H 0.8023 0.4497 -0.0935 0.116 Uiso 1 1 calc R A -1
C37 C 0.7179(12) 0.5283(9) -0.0334(7) 0.078(4) Uani 1 1 d . A -1
H37 H 0.6973 0.5639 -0.0817 0.094 Uiso 1 1 calc R A -1
C38 C 0.8717(14) 0.2951(10) 0.1762(9) 0.097(4) Uani 1 1 d . A -1
H38A H 0.8258 0.2339 0.1340 0.145 Uiso 1 1 calc R A -1
H38B H 0.8900 0.2705 0.2332 0.145 Uiso 1 1 calc R A -1
H38C H 0.9483 0.3370 0.1594 0.145 Uiso 1 1 calc R A -1
C39 C 1.0700(15) 0.7255(10) 0.2662(15) 0.153(8) Uani 1 1 d D A -1
H39A H 1.0564 0.7802 0.2290 0.183 Uiso 1 1 calc R A -1
H39B H 1.1208 0.7616 0.3226 0.183 Uiso 1 1 calc R A -1
C40 C 1.132(2) 0.6710(18) 0.2273(16) 0.196(11) Uani 1 1 d . A -1
H40A H 1.2115 0.7218 0.2202 0.294 Uiso 1 1 calc R A -1
H40B H 1.0828 0.6369 0.1708 0.294 Uiso 1 1 calc R A -1
H40C H 1.1456 0.6170 0.2642 0.294 Uiso 1 1 calc R A -1
C41 C 0.9453(12) 0.4541(11) 0.4362(7) 0.150(5) Uani 1 1 d DU A -1
H41A H 0.9721 0.3952 0.4548 0.180 Uiso 1 1 calc RD A -1
H41B H 0.8791 0.4537 0.4652 0.180 Uiso 1 1 calc RD A -1
C42 C 1.0533(12) 0.5614(12) 0.4563(10) 0.150(5) Uani 1 1 d D A -1
H42A H 1.0896 0.5718 0.5181 0.225 Uiso 1 1 calc R A -1
H42B H 1.0238 0.6188 0.4400 0.225 Uiso 1 1 calc RD A -1
H42C H 1.1150 0.5618 0.4237 0.225 Uiso 1 1 calc R A -1
N5 N 0.5323(13) 0.0161(7) 0.1579(6) 0.065(3) Uani 0.50 1 d PG B -1
C43 C 0.5296(15) 0.0336(7) 0.0697(7) 0.065(3) Uani 0.50 1 d PGU B -1
H43 H 0.5510 0.1036 0.0524 0.078 Uiso 0.50 1 calc PR B -1
C44 C 0.4947(15) -0.0536(10) 0.0074(5) 0.073(5) Uani 0.50 1 d PGU B -1
H44 H 0.4928 -0.0419 -0.0516 0.087 Uiso 0.50 1 calc PR B -1
C45 C 0.4627(15) -0.1583(8) 0.0333(7) 0.074(5) Uani 0.50 1 d PGU B -1
H45 H 0.4394 -0.2167 -0.0084 0.089 Uiso 0.50 1 calc PR B -1
C46 C 0.4655(14) -0.1758(6) 0.1214(7) 0.061(5) Uani 0.50 1 d PGU B -1
H46 H 0.4440 -0.2459 0.1387 0.073 Uiso 0.50 1 calc PR B -1
C47 C 0.5003(13) -0.0887(8) 0.1837(5) 0.050(4) Uani 0.50 1 d PG B -1
H47 H 0.5022 -0.1004 0.2427 0.060 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.186(6) . ?
Dy1 O2 2.314(5) . ?
Dy1 O5 2.339(6) . ?
Dy1 N1 2.416(7) . ?
Dy1 O8 2.429(7) . ?
Dy1 O7 2.447(3) . ?
Dy1 O9 2.492(7) . ?
Dy1 O6 2.513(7) . ?
Dy1 N3 2.890(9) . ?
Dy1 Dy2 3.8024(11) . ?
N1 C11 1.311(11) . ?
N1 C12 1.488(11) . ?
C1 O1 1.290(11) . ?
C1 C10 1.412(13) . ?
C1 C2 1.420(13) . ?
Dy2 O4 2.171(5) . ?
Dy2 O5 2.317(5) . ?
Dy2 O2 2.330(5) . ?
Dy2 O11 2.387(2) . ?
Dy2 O12 2.424(7) . ?
Dy2 O13 2.430(7) . ?
Dy2 N2 2.448(7) . ?
Dy2 O3 2.523(6) . ?
Dy2 N4 2.857(9) . ?
O2 C14 1.370(9) . ?
N2 C30 1.336(11) . ?
N2 C31 1.485(10) . ?
C2 C11 1.433(12) . ?
C2 C3 1.455(12) . ?
N3 O10 1.175(11) . ?
N3 O9 1.241(12) . ?
N3 O8 1.272(11) . ?
O3 C15 1.394(10) . ?
O3 C19 1.399(10) . ?
C3 C4 1.409(13) . ?
C3 C8 1.432(13) . ?
N4 O14 1.233(11) . ?
N4 O12 1.231(11) . ?
N4 O13 1.259(11) . ?
O4 C20 1.315(10) . ?
C4 C5 1.364(13) . ?
C4 H4 0.9300 . ?
O5 C33 1.330(10) . ?
C5 C6 1.379(16) . ?
C5 H5 0.9300 . ?
O6 C34 1.407(12) . ?
O6 C38 1.426(13) . ?
C6 C7 1.358(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(13) . ?
C7 H7 0.9300 . ?
O7 C41 1.331(5) . ?
O7 H7A 0.8506 . ?
C8 C9 1.429(14) . ?
C9 C10 1.337(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.482(8) . ?
O11 H11A 0.8582 . ?
C12 C13 1.523(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.368(11) . ?
C13 C18 1.394(12) . ?
C14 C15 1.419(11) . ?
C15 C16 1.374(12) . ?
C16 C17 1.392(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.397(13) . ?
C20 C29 1.446(13) . ?
C21 C30 1.429(12) . ?
C21 C22 1.432(11) . ?
C22 C23 1.373(13) . ?
C22 C27 1.452(12) . ?
C23 C24 1.372(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.463(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.338(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(14) . ?
C28 C29 1.390(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.470(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.414(14) . ?
C32 C33 1.426(13) . ?
C33 C34 1.405(14) . ?
C34 C35 1.367(14) . ?
C35 C36 1.330(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(18) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.40(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.5098(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 Dy1 O2 145.1(2) . . ?
O1 Dy1 O5 142.3(2) . . ?
O2 Dy1 O5 69.54(19) . . ?
O1 Dy1 N1 73.5(2) . . ?
O2 Dy1 N1 77.9(2) . . ?
O5 Dy1 N1 143.9(2) . . ?
O1 Dy1 O8 105.4(3) . . ?
O2 Dy1 O8 87.1(2) . . ?
O5 Dy1 O8 85.8(2) . . ?
N1 Dy1 O8 77.3(2) . . ?
O1 Dy1 O7 86.2(3) . . ?
O2 Dy1 O7 78.8(3) . . ?
O5 Dy1 O7 89.8(3) . . ?
N1 Dy1 O7 98.8(3) . . ?
O8 Dy1 O7 165.9(3) . . ?
O1 Dy1 O9 80.5(3) . . ?
O2 Dy1 O9 129.6(2) . . ?
O5 Dy1 O9 79.4(2) . . ?
N1 Dy1 O9 112.0(2) . . ?
O8 Dy1 O9 51.2(3) . . ?
O7 Dy1 O9 140.9(3) . . ?
O1 Dy1 O6 78.8(2) . . ?
O2 Dy1 O6 122.1(2) . . ?
O5 Dy1 O6 65.3(2) . . ?
N1 Dy1 O6 149.7(2) . . ?
O8 Dy1 O6 122.5(2) . . ?
O7 Dy1 O6 67.0(3) . . ?
O9 Dy1 O6 74.4(3) . . ?
O1 Dy1 N3 93.0(3) . . ?
O2 Dy1 N3 109.3(3) . . ?
O5 Dy1 N3 81.9(2) . . ?
N1 Dy1 N3 95.1(2) . . ?
O8 Dy1 N3 25.9(3) . . ?
O7 Dy1 N3 165.2(3) . . ?
O9 Dy1 N3 25.3(2) . . ?
O6 Dy1 N3 98.3(3) . . ?
O1 Dy1 Dy2 163.5(2) . . ?
O2 Dy1 Dy2 35.18(13) . . ?
O5 Dy1 Dy2 35.05(13) . . ?
N1 Dy1 Dy2 112.83(15) . . ?
O8 Dy1 Dy2 90.96(19) . . ?
O7 Dy1 Dy2 77.9(3) . . ?
O9 Dy1 Dy2 109.40(18) . . ?
O6 Dy1 Dy2 90.99(16) . . ?
N3 Dy1 Dy2 101.34(19) . . ?
C11 N1 C12 114.7(8) . . ?
C11 N1 Dy1 131.4(6) . . ?
C12 N1 Dy1 113.8(5) . . ?
O1 C1 C10 118.2(9) . . ?
O1 C1 C2 123.7(8) . . ?
C10 C1 C2 118.1(9) . . ?
C1 O1 Dy1 141.2(6) . . ?
O4 Dy2 O5 141.0(2) . . ?
O4 Dy2 O2 143.1(2) . . ?
O5 Dy2 O2 69.64(19) . . ?
O4 Dy2 O11 83.3(3) . . ?
O5 Dy2 O11 76.3(2) . . ?
O2 Dy2 O11 88.3(2) . . ?
O4 Dy2 O12 86.0(3) . . ?
O5 Dy2 O12 128.1(2) . . ?
O2 Dy2 O12 81.1(2) . . ?
O11 Dy2 O12 146.0(3) . . ?
O4 Dy2 O13 111.6(3) . . ?
O5 Dy2 O13 84.4(2) . . ?
O2 Dy2 O13 86.4(2) . . ?
O11 Dy2 O13 160.6(3) . . ?
O12 Dy2 O13 51.1(2) . . ?
O4 Dy2 N2 72.6(2) . . ?
O5 Dy2 N2 78.2(2) . . ?
O2 Dy2 N2 144.3(2) . . ?
O11 Dy2 N2 99.2(3) . . ?
O12 Dy2 N2 108.3(3) . . ?
O13 Dy2 N2 75.0(2) . . ?
O4 Dy2 O3 77.5(2) . . ?
O5 Dy2 O3 125.9(2) . . ?
O2 Dy2 O3 65.75(18) . . ?
O11 Dy2 O3 73.5(3) . . ?
O12 Dy2 O3 72.7(2) . . ?
O13 Dy2 O3 120.6(2) . . ?
N2 Dy2 O3 149.8(2) . . ?
O4 Dy2 N4 97.3(3) . . ?
O5 Dy2 N4 108.2(2) . . ?
O2 Dy2 N4 85.4(2) . . ?
O11 Dy2 N4 170.3(3) . . ?
O12 Dy2 N4 25.3(2) . . ?
O13 Dy2 N4 26.0(2) . . ?
N2 Dy2 N4 90.2(2) . . ?
O3 Dy2 N4 97.2(2) . . ?
O4 Dy2 Dy1 158.64(19) . . ?
O5 Dy2 Dy1 35.43(14) . . ?
O2 Dy2 Dy1 34.91(13) . . ?
O11 Dy2 Dy1 75.52(16) . . ?
O12 Dy2 Dy1 109.89(18) . . ?
O13 Dy2 Dy1 89.7(2) . . ?
N2 Dy2 Dy1 113.42(16) . . ?
O3 Dy2 Dy1 93.40(14) . . ?
N4 Dy2 Dy1 103.00(17) . . ?
C14 O2 Dy1 128.0(5) . . ?
C14 O2 Dy2 119.6(5) . . ?
Dy1 O2 Dy2 109.9(2) . . ?
C30 N2 C31 114.8(7) . . ?
C30 N2 Dy2 130.3(6) . . ?
C31 N2 Dy2 114.9(5) . . ?
C1 C2 C11 121.5(8) . . ?
C1 C2 C3 119.7(8) . . ?
C11 C2 C3 118.7(9) . . ?
O10 N3 O9 122.0(10) . . ?
O10 N3 O8 122.5(11) . . ?
O9 N3 O8 115.4(8) . . ?
O10 N3 Dy1 178.4(9) . . ?
O9 N3 Dy1 59.1(5) . . ?
O8 N3 Dy1 56.4(5) . . ?
C15 O3 C19 117.2(7) . . ?
C15 O3 Dy2 114.9(4) . . ?
C19 O3 Dy2 127.7(6) . . ?
C4 C3 C8 116.6(8) . . ?
C4 C3 C2 124.7(9) . . ?
C8 C3 C2 118.7(9) . . ?
O14 N4 O12 124.4(10) . . ?
O14 N4 O13 121.2(10) . . ?
O12 N4 O13 114.3(9) . . ?
O14 N4 Dy2 176.2(7) . . ?
O12 N4 Dy2 57.3(5) . . ?
O13 N4 Dy2 57.7(5) . . ?
C20 O4 Dy2 144.2(6) . . ?
C5 C4 C3 121.8(10) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C33 O5 Dy2 125.1(5) . . ?
C33 O5 Dy1 120.0(5) . . ?
Dy2 O5 Dy1 109.5(2) . . ?
C4 C5 C6 119.6(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C34 O6 C38 117.3(8) . . ?
C34 O6 Dy1 115.4(6) . . ?
C38 O6 Dy1 126.7(6) . . ?
C7 C6 C5 122.8(10) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 118.1(11) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C41 O7 Dy1 115.0(6) . . ?
C41 O7 H7A 132.9 . . ?
Dy1 O7 H7A 108.1 . . ?
N3 O8 Dy1 97.8(6) . . ?
C7 C8 C9 120.0(10) . . ?
C7 C8 C3 120.9(10) . . ?
C9 C8 C3 119.1(8) . . ?
N3 O9 Dy1 95.6(6) . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C1 123.7(10) . . ?
C9 C10 H10 118.2 . . ?
C1 C10 H10 118.2 . . ?
N1 C11 C2 126.2(9) . . ?
N1 C11 H11 116.9 . . ?
C2 C11 H11 116.9 . . ?
C39 O11 Dy2 130.6(7) . . ?
C39 O11 H11A 115.7 . . ?
Dy2 O11 H11A 112.6 . . ?
N4 O12 Dy2 97.5(6) . . ?
N1 C12 C13 109.7(7) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N4 O13 Dy2 96.3(6) . . ?
C14 C13 C18 120.7(8) . . ?
C14 C13 C12 118.3(8) . . ?
C18 C13 C12 121.1(8) . . ?
C13 C14 O2 122.8(7) . . ?
C13 C14 C15 119.1(8) . . ?
O2 C14 C15 118.0(7) . . ?
C16 C15 O3 123.9(8) . . ?
C16 C15 C14 121.8(8) . . ?
O3 C15 C14 114.3(7) . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.1(9) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 124.5(8) . . ?
O4 C20 C29 116.4(9) . . ?
C21 C20 C29 118.9(8) . . ?
C20 C21 C30 120.1(8) . . ?
C20 C21 C22 121.1(8) . . ?
C30 C21 C22 118.8(8) . . ?
C23 C22 C21 125.2(8) . . ?
C23 C22 C27 116.3(8) . . ?
C21 C22 C27 118.2(8) . . ?
C22 C23 C24 122.3(10) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 119.2(11) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.5(10) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 117.5(9) . . ?
C28 C27 C22 119.8(8) . . ?
C26 C27 C22 122.7(10) . . ?
C29 C28 C27 121.2(9) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C20 120.4(10) . . ?
C28 C29 H29 119.8 . . ?
C20 C29 H29 119.8 . . ?
N2 C30 C21 127.9(8) . . ?
N2 C30 H30 116.0 . . ?
C21 C30 H30 116.0 . . ?
C32 C31 N2 109.3(7) . . ?
C32 C31 H31A 109.8 . . ?
N2 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
N2 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C37 C32 C33 117.5(10) . . ?
C37 C32 C31 122.4(10) . . ?
C33 C32 C31 120.1(9) . . ?
O5 C33 C34 120.2(9) . . ?
O5 C33 C32 121.2(9) . . ?
C34 C33 C32 118.6(9) . . ?
C35 C34 C33 121.1(11) . . ?
C35 C34 O6 126.1(10) . . ?
C33 C34 O6 112.7(8) . . ?
C36 C35 C34 120.6(13) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.7(11) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 120.4(11) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C40 C39 O11 110.1(14) . . ?
C40 C39 H39A 109.6 . . ?
O11 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
O11 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 C42 104.2(6) . . ?
O7 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
O7 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N5 C47 120.0 . . ?
C44 C43 N5 120.0 . . ?
C44 C43 H43 120.0 . . ?
N5 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 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 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
O1 Dy1 N1 C11 6.3(8) . . . . ?
O2 Dy1 N1 C11 -153.5(8) . . . . ?
O5 Dy1 N1 C11 -179.0(7) . . . . ?
O8 Dy1 N1 C11 116.8(8) . . . . ?
O7 Dy1 N1 C11 -77.0(8) . . . . ?
O9 Dy1 N1 C11 78.5(8) . . . . ?
O6 Dy1 N1 C11 -18.3(10) . . . . ?
N3 Dy1 N1 C11 97.9(8) . . . . ?
Dy2 Dy1 N1 C11 -157.6(7) . . . . ?
O1 Dy1 N1 C12 -170.0(6) . . . . ?
O2 Dy1 N1 C12 30.2(5) . . . . ?
O5 Dy1 N1 C12 4.7(8) . . . . ?
O8 Dy1 N1 C12 -59.5(6) . . . . ?
O7 Dy1 N1 C12 106.7(6) . . . . ?
O9 Dy1 N1 C12 -97.9(6) . . . . ?
O6 Dy1 N1 C12 165.4(5) . . . . ?
N3 Dy1 N1 C12 -78.5(6) . . . . ?
Dy2 Dy1 N1 C12 26.1(6) . . . . ?
C10 C1 O1 Dy1 -160.5(8) . . . . ?
C2 C1 O1 Dy1 20.6(17) . . . . ?
O2 Dy1 O1 C1 17.2(14) . . . . ?
O5 Dy1 O1 C1 166.0(10) . . . . ?
N1 Dy1 O1 C1 -19.1(11) . . . . ?
O8 Dy1 O1 C1 -90.5(11) . . . . ?
O7 Dy1 O1 C1 81.3(11) . . . . ?
O9 Dy1 O1 C1 -135.6(12) . . . . ?
O6 Dy1 O1 C1 148.6(12) . . . . ?
N3 Dy1 O1 C1 -113.5(11) . . . . ?
Dy2 Dy1 O1 C1 96.1(12) . . . . ?
O1 Dy1 Dy2 O4 -2.6(8) . . . . ?
O2 Dy1 Dy2 O4 100.1(5) . . . . ?
O5 Dy1 Dy2 O4 -95.0(5) . . . . ?
N1 Dy1 Dy2 O4 107.0(5) . . . . ?
O8 Dy1 Dy2 O4 -176.3(5) . . . . ?
O7 Dy1 Dy2 O4 12.4(5) . . . . ?
O9 Dy1 Dy2 O4 -127.6(5) . . . . ?
O6 Dy1 Dy2 O4 -53.8(5) . . . . ?
N3 Dy1 Dy2 O4 -152.5(5) . . . . ?
O1 Dy1 Dy2 O5 92.3(7) . . . . ?
O2 Dy1 Dy2 O5 -165.0(3) . . . . ?
N1 Dy1 Dy2 O5 -158.0(3) . . . . ?
O8 Dy1 Dy2 O5 -81.4(3) . . . . ?
O7 Dy1 Dy2 O5 107.4(3) . . . . ?
O9 Dy1 Dy2 O5 -32.6(3) . . . . ?
O6 Dy1 Dy2 O5 41.2(3) . . . . ?
N3 Dy1 Dy2 O5 -57.5(3) . . . . ?
O1 Dy1 Dy2 O2 -102.7(7) . . . . ?
O5 Dy1 Dy2 O2 165.0(3) . . . . ?
N1 Dy1 Dy2 O2 7.0(3) . . . . ?
O8 Dy1 Dy2 O2 83.6(3) . . . . ?
O7 Dy1 Dy2 O2 -87.6(3) . . . . ?
O9 Dy1 Dy2 O2 132.4(3) . . . . ?
O6 Dy1 Dy2 O2 -153.8(3) . . . . ?
N3 Dy1 Dy2 O2 107.5(3) . . . . ?
O1 Dy1 Dy2 O11 5.8(6) . . . . ?
O2 Dy1 Dy2 O11 108.5(3) . . . . ?
O5 Dy1 Dy2 O11 -86.6(3) . . . . ?
N1 Dy1 Dy2 O11 115.4(3) . . . . ?
O8 Dy1 Dy2 O11 -167.9(3) . . . . ?
O7 Dy1 Dy2 O11 20.8(3) . . . . ?
O9 Dy1 Dy2 O11 -119.2(3) . . . . ?
O6 Dy1 Dy2 O11 -45.4(3) . . . . ?
N3 Dy1 Dy2 O11 -144.1(3) . . . . ?
O1 Dy1 Dy2 O12 -139.0(7) . . . . ?
O2 Dy1 Dy2 O12 -36.3(3) . . . . ?
O5 Dy1 Dy2 O12 128.7(3) . . . . ?
N1 Dy1 Dy2 O12 -29.3(3) . . . . ?
O8 Dy1 Dy2 O12 47.3(3) . . . . ?
O7 Dy1 Dy2 O12 -123.9(3) . . . . ?
O9 Dy1 Dy2 O12 96.1(3) . . . . ?
O6 Dy1 Dy2 O12 169.9(3) . . . . ?
N3 Dy1 Dy2 O12 71.1(3) . . . . ?
O1 Dy1 Dy2 O13 173.1(6) . . . . ?
O2 Dy1 Dy2 O13 -84.2(3) . . . . ?
O5 Dy1 Dy2 O13 80.8(3) . . . . ?
N1 Dy1 Dy2 O13 -77.2(3) . . . . ?
O8 Dy1 Dy2 O13 -0.6(2) . . . . ?
O7 Dy1 Dy2 O13 -171.8(3) . . . . ?
O9 Dy1 Dy2 O13 48.2(3) . . . . ?
O6 Dy1 Dy2 O13 122.0(2) . . . . ?
N3 Dy1 Dy2 O13 23.3(3) . . . . ?
O1 Dy1 Dy2 N2 99.6(6) . . . . ?
O2 Dy1 Dy2 N2 -157.7(3) . . . . ?
O5 Dy1 Dy2 N2 7.3(3) . . . . ?
N1 Dy1 Dy2 N2 -150.7(3) . . . . ?
O8 Dy1 Dy2 N2 -74.1(2) . . . . ?
O7 Dy1 Dy2 N2 114.7(3) . . . . ?
O9 Dy1 Dy2 N2 -25.3(3) . . . . ?
O6 Dy1 Dy2 N2 48.5(3) . . . . ?
N3 Dy1 Dy2 N2 -50.2(3) . . . . ?
O1 Dy1 Dy2 O3 -66.2(6) . . . . ?
O2 Dy1 Dy2 O3 36.5(3) . . . . ?
O5 Dy1 Dy2 O3 -158.6(3) . . . . ?
N1 Dy1 Dy2 O3 43.4(2) . . . . ?
O8 Dy1 Dy2 O3 120.1(2) . . . . ?
O7 Dy1 Dy2 O3 -51.2(3) . . . . ?
O9 Dy1 Dy2 O3 168.8(3) . . . . ?
O6 Dy1 Dy2 O3 -117.4(2) . . . . ?
N3 Dy1 Dy2 O3 143.9(3) . . . . ?
O1 Dy1 Dy2 N4 -164.4(6) . . . . ?
O2 Dy1 Dy2 N4 -61.7(3) . . . . ?
O5 Dy1 Dy2 N4 103.3(3) . . . . ?
N1 Dy1 Dy2 N4 -54.7(3) . . . . ?
O8 Dy1 Dy2 N4 21.9(3) . . . . ?
O7 Dy1 Dy2 N4 -149.3(3) . . . . ?
O9 Dy1 Dy2 N4 70.7(3) . . . . ?
O6 Dy1 Dy2 N4 144.5(3) . . . . ?
N3 Dy1 Dy2 N4 45.8(3) . . . . ?
O1 Dy1 O2 C14 -10.4(8) . . . . ?
O5 Dy1 O2 C14 -170.7(7) . . . . ?
N1 Dy1 O2 C14 25.0(6) . . . . ?
O8 Dy1 O2 C14 102.6(6) . . . . ?
O7 Dy1 O2 C14 -76.7(7) . . . . ?
O9 Dy1 O2 C14 133.7(6) . . . . ?
O6 Dy1 O2 C14 -130.2(6) . . . . ?
N3 Dy1 O2 C14 116.2(6) . . . . ?
Dy2 Dy1 O2 C14 -161.6(7) . . . . ?
O1 Dy1 O2 Dy2 151.1(4) . . . . ?
O5 Dy1 O2 Dy2 -9.2(2) . . . . ?
N1 Dy1 O2 Dy2 -173.4(3) . . . . ?
O8 Dy1 O2 Dy2 -95.8(3) . . . . ?
O7 Dy1 O2 Dy2 84.9(3) . . . . ?
O9 Dy1 O2 Dy2 -64.8(4) . . . . ?
O6 Dy1 O2 Dy2 31.4(3) . . . . ?
N3 Dy1 O2 Dy2 -82.3(3) . . . . ?
O4 Dy2 O2 C14 20.1(7) . . . . ?
O5 Dy2 O2 C14 172.6(6) . . . . ?
O11 Dy2 O2 C14 96.6(6) . . . . ?
O12 Dy2 O2 C14 -51.0(5) . . . . ?
O13 Dy2 O2 C14 -102.1(6) . . . . ?
N2 Dy2 O2 C14 -160.0(5) . . . . ?
O3 Dy2 O2 C14 23.9(5) . . . . ?
N4 Dy2 O2 C14 -76.1(6) . . . . ?
Dy1 Dy2 O2 C14 163.3(7) . . . . ?
O4 Dy2 O2 Dy1 -143.3(3) . . . . ?
O5 Dy2 O2 Dy1 9.2(2) . . . . ?
O11 Dy2 O2 Dy1 -66.7(3) . . . . ?
O12 Dy2 O2 Dy1 145.7(3) . . . . ?
O13 Dy2 O2 Dy1 94.6(3) . . . . ?
N2 Dy2 O2 Dy1 36.7(5) . . . . ?
O3 Dy2 O2 Dy1 -139.4(3) . . . . ?
N4 Dy2 O2 Dy1 120.6(3) . . . . ?
O4 Dy2 N2 C30 -3.8(8) . . . . ?
O5 Dy2 N2 C30 -157.6(8) . . . . ?
O2 Dy2 N2 C30 176.3(7) . . . . ?
O11 Dy2 N2 C30 -83.8(8) . . . . ?
O12 Dy2 N2 C30 75.9(8) . . . . ?
O13 Dy2 N2 C30 115.2(8) . . . . ?
O3 Dy2 N2 C30 -10.9(11) . . . . ?
N4 Dy2 N2 C30 93.9(8) . . . . ?
Dy1 Dy2 N2 C30 -161.9(7) . . . . ?
O4 Dy2 N2 C31 178.2(7) . . . . ?
O5 Dy2 N2 C31 24.4(6) . . . . ?
O2 Dy2 N2 C31 -1.8(8) . . . . ?
O11 Dy2 N2 C31 98.2(6) . . . . ?
O12 Dy2 N2 C31 -102.2(6) . . . . ?
O13 Dy2 N2 C31 -62.9(6) . . . . ?
O3 Dy2 N2 C31 171.1(5) . . . . ?
N4 Dy2 N2 C31 -84.2(6) . . . . ?
Dy1 Dy2 N2 C31 20.1(6) . . . . ?
O1 C1 C2 C11 -1.8(14) . . . . ?
C10 C1 C2 C11 179.3(9) . . . . ?
O1 C1 C2 C3 177.0(9) . . . . ?
C10 C1 C2 C3 -1.9(13) . . . . ?
O1 Dy1 N3 O10 168(28) . . . . ?
O2 Dy1 N3 O10 15(28) . . . . ?
O5 Dy1 N3 O10 -50(28) . . . . ?
N1 Dy1 N3 O10 94(28) . . . . ?
O8 Dy1 N3 O10 48(28) . . . . ?
O7 Dy1 N3 O10 -106(28) . . . . ?
O9 Dy1 N3 O10 -132(28) . . . . ?
O6 Dy1 N3 O10 -113(28) . . . . ?
Dy2 Dy1 N3 O10 -20(28) . . . . ?
O1 Dy1 N3 O9 -60.2(6) . . . . ?
O2 Dy1 N3 O9 147.2(6) . . . . ?
O5 Dy1 N3 O9 82.3(6) . . . . ?
N1 Dy1 N3 O9 -133.9(6) . . . . ?
O8 Dy1 N3 O9 179.6(10) . . . . ?
O7 Dy1 N3 O9 26.0(16) . . . . ?
O6 Dy1 N3 O9 18.9(6) . . . . ?
Dy2 Dy1 N3 O9 111.6(6) . . . . ?
O1 Dy1 N3 O8 120.2(6) . . . . ?
O2 Dy1 N3 O8 -32.4(6) . . . . ?
O5 Dy1 N3 O8 -97.3(6) . . . . ?
N1 Dy1 N3 O8 46.5(6) . . . . ?
O7 Dy1 N3 O8 -153.6(12) . . . . ?
O9 Dy1 N3 O8 -179.6(10) . . . . ?
O6 Dy1 N3 O8 -160.7(6) . . . . ?
Dy2 Dy1 N3 O8 -68.0(6) . . . . ?
O4 Dy2 O3 C15 157.1(6) . . . . ?
O5 Dy2 O3 C15 -57.6(6) . . . . ?
O2 Dy2 O3 C15 -20.5(5) . . . . ?
O11 Dy2 O3 C15 -116.2(6) . . . . ?
O12 Dy2 O3 C15 67.4(6) . . . . ?
O13 Dy2 O3 C15 49.3(6) . . . . ?
N2 Dy2 O3 C15 164.1(6) . . . . ?
N4 Dy2 O3 C15 61.2(6) . . . . ?
Dy1 Dy2 O3 C15 -42.4(5) . . . . ?
O4 Dy2 O3 C19 -18.6(8) . . . . ?
O5 Dy2 O3 C19 126.7(8) . . . . ?
O2 Dy2 O3 C19 163.8(9) . . . . ?
O11 Dy2 O3 C19 68.1(8) . . . . ?
O12 Dy2 O3 C19 -108.3(9) . . . . ?
O13 Dy2 O3 C19 -126.5(8) . . . . ?
N2 Dy2 O3 C19 -11.6(11) . . . . ?
N4 Dy2 O3 C19 -114.5(8) . . . . ?
Dy1 Dy2 O3 C19 141.9(8) . . . . ?
C1 C2 C3 C4 179.5(9) . . . . ?
C11 C2 C3 C4 -1.7(13) . . . . ?
C1 C2 C3 C8 -0.8(13) . . . . ?
C11 C2 C3 C8 178.0(8) . . . . ?
O4 Dy2 N4 O14 52(13) . . . . ?
O5 Dy2 N4 O14 -98(13) . . . . ?
O2 Dy2 N4 O14 -165(13) . . . . ?
O11 Dy2 N4 O14 146(12) . . . . ?
O12 Dy2 N4 O14 117(13) . . . . ?
O13 Dy2 N4 O14 -73(13) . . . . ?
N2 Dy2 N4 O14 -20(13) . . . . ?
O3 Dy2 N4 O14 131(13) . . . . ?
Dy1 Dy2 N4 O14 -134(13) . . . . ?
O4 Dy2 N4 O12 -64.2(6) . . . . ?
O5 Dy2 N4 O12 145.7(6) . . . . ?
O2 Dy2 N4 O12 78.8(6) . . . . ?
O11 Dy2 N4 O12 29.2(17) . . . . ?
O13 Dy2 N4 O12 170.1(9) . . . . ?
N2 Dy2 N4 O12 -136.7(6) . . . . ?
O3 Dy2 N4 O12 14.0(6) . . . . ?
Dy1 Dy2 N4 O12 109.2(6) . . . . ?
O4 Dy2 N4 O13 125.7(6) . . . . ?
O5 Dy2 N4 O13 -24.4(6) . . . . ?
O2 Dy2 N4 O13 -91.2(6) . . . . ?
O11 Dy2 N4 O13 -140.9(14) . . . . ?
O12 Dy2 N4 O13 -170.1(9) . . . . ?
N2 Dy2 N4 O13 53.3(6) . . . . ?
O3 Dy2 N4 O13 -156.1(6) . . . . ?
Dy1 Dy2 N4 O13 -60.9(6) . . . . ?
O5 Dy2 O4 C20 40.4(13) . . . . ?
O2 Dy2 O4 C20 176.9(9) . . . . ?
O11 Dy2 O4 C20 98.8(11) . . . . ?
O12 Dy2 O4 C20 -113.6(11) . . . . ?
O13 Dy2 O4 C20 -68.5(11) . . . . ?
N2 Dy2 O4 C20 -3.1(11) . . . . ?
O3 Dy2 O4 C20 173.3(11) . . . . ?
N4 Dy2 O4 C20 -90.9(11) . . . . ?
Dy1 Dy2 O4 C20 106.9(11) . . . . ?
C8 C3 C4 C5 -4.0(14) . . . . ?
C2 C3 C4 C5 175.6(9) . . . . ?
O4 Dy2 O5 C33 -9.1(9) . . . . ?
O2 Dy2 O5 C33 -163.0(7) . . . . ?
O11 Dy2 O5 C33 -69.7(7) . . . . ?
O12 Dy2 O5 C33 137.1(7) . . . . ?
O13 Dy2 O5 C33 108.8(7) . . . . ?
N2 Dy2 O5 C33 33.0(7) . . . . ?
O3 Dy2 O5 C33 -127.1(7) . . . . ?
N4 Dy2 O5 C33 119.2(7) . . . . ?
Dy1 Dy2 O5 C33 -153.9(8) . . . . ?
O4 Dy2 O5 Dy1 144.8(3) . . . . ?
O2 Dy2 O5 Dy1 -9.1(2) . . . . ?
O11 Dy2 O5 Dy1 84.2(3) . . . . ?
O12 Dy2 O5 Dy1 -69.0(4) . . . . ?
O13 Dy2 O5 Dy1 -97.4(3) . . . . ?
N2 Dy2 O5 Dy1 -173.2(3) . . . . ?
O3 Dy2 O5 Dy1 26.8(4) . . . . ?
N4 Dy2 O5 Dy1 -86.9(3) . . . . ?
O1 Dy1 O5 C33 3.0(8) . . . . ?
O2 Dy1 O5 C33 164.6(6) . . . . ?
N1 Dy1 O5 C33 -168.7(6) . . . . ?
O8 Dy1 O5 C33 -107.0(6) . . . . ?
O7 Dy1 O5 C33 86.5(6) . . . . ?
O9 Dy1 O5 C33 -55.7(6) . . . . ?
O6 Dy1 O5 C33 21.9(6) . . . . ?
N3 Dy1 O5 C33 -81.2(6) . . . . ?
Dy2 Dy1 O5 C33 155.4(7) . . . . ?
O1 Dy1 O5 Dy2 -152.4(4) . . . . ?
O2 Dy1 O5 Dy2 9.2(2) . . . . ?
N1 Dy1 O5 Dy2 35.9(5) . . . . ?
O8 Dy1 O5 Dy2 97.6(3) . . . . ?
O7 Dy1 O5 Dy2 -68.9(3) . . . . ?
O9 Dy1 O5 Dy2 148.9(3) . . . . ?
O6 Dy1 O5 Dy2 -133.5(3) . . . . ?
N3 Dy1 O5 Dy2 123.3(3) . . . . ?
C3 C4 C5 C6 2.0(17) . . . . ?
O1 Dy1 O6 C34 148.7(7) . . . . ?
O2 Dy1 O6 C34 -61.7(7) . . . . ?
O5 Dy1 O6 C34 -19.6(6) . . . . ?
N1 Dy1 O6 C34 172.7(6) . . . . ?
O8 Dy1 O6 C34 47.5(7) . . . . ?
O7 Dy1 O6 C34 -120.7(7) . . . . ?
O9 Dy1 O6 C34 65.6(6) . . . . ?
N3 Dy1 O6 C34 57.4(6) . . . . ?
Dy2 Dy1 O6 C34 -44.3(6) . . . . ?
O1 Dy1 O6 C38 -22.4(9) . . . . ?
O2 Dy1 O6 C38 127.2(9) . . . . ?
O5 Dy1 O6 C38 169.2(10) . . . . ?
N1 Dy1 O6 C38 1.5(12) . . . . ?
O8 Dy1 O6 C38 -123.6(9) . . . . ?
O7 Dy1 O6 C38 68.2(10) . . . . ?
O9 Dy1 O6 C38 -105.5(10) . . . . ?
N3 Dy1 O6 C38 -113.8(10) . . . . ?
Dy2 Dy1 O6 C38 144.6(9) . . . . ?
C4 C5 C6 C7 0.7(18) . . . . ?
C5 C6 C7 C8 -1.1(17) . . . . ?
O1 Dy1 O7 C41 -81.6(10) . . . . ?
O2 Dy1 O7 C41 66.7(10) . . . . ?
O5 Dy1 O7 C41 135.9(10) . . . . ?
N1 Dy1 O7 C41 -9.0(10) . . . . ?
O8 Dy1 O7 C41 64(2) . . . . ?
O9 Dy1 O7 C41 -151.4(8) . . . . ?
O6 Dy1 O7 C41 -161.0(11) . . . . ?
N3 Dy1 O7 C41 -168.6(11) . . . . ?
Dy2 Dy1 O7 C41 102.6(10) . . . . ?
O10 N3 O8 Dy1 -178.6(9) . . . . ?
O9 N3 O8 Dy1 -0.4(9) . . . . ?
O1 Dy1 O8 N3 -63.5(6) . . . . ?
O2 Dy1 O8 N3 149.6(6) . . . . ?
O5 Dy1 O8 N3 79.9(6) . . . . ?
N1 Dy1 O8 N3 -132.2(6) . . . . ?
O7 Dy1 O8 N3 152.3(13) . . . . ?
O9 Dy1 O8 N3 0.2(5) . . . . ?
O6 Dy1 O8 N3 22.8(7) . . . . ?
Dy2 Dy1 O8 N3 114.6(6) . . . . ?
C6 C7 C8 C9 -179.9(9) . . . . ?
C6 C7 C8 C3 -1.2(15) . . . . ?
C4 C3 C8 C7 3.7(13) . . . . ?
C2 C3 C8 C7 -176.0(8) . . . . ?
C4 C3 C8 C9 -177.7(8) . . . . ?
C2 C3 C8 C9 2.6(13) . . . . ?
O10 N3 O9 Dy1 178.6(10) . . . . ?
O8 N3 O9 Dy1 0.4(9) . . . . ?
O1 Dy1 O9 N3 118.5(6) . . . . ?
O2 Dy1 O9 N3 -41.6(7) . . . . ?
O5 Dy1 O9 N3 -93.5(6) . . . . ?
N1 Dy1 O9 N3 50.8(6) . . . . ?
O8 Dy1 O9 N3 -0.2(6) . . . . ?
O7 Dy1 O9 N3 -169.8(6) . . . . ?
O6 Dy1 O9 N3 -160.6(6) . . . . ?
Dy2 Dy1 O9 N3 -75.1(6) . . . . ?
C7 C8 C9 C10 177.0(9) . . . . ?
C3 C8 C9 C10 -1.7(14) . . . . ?
C8 C9 C10 C1 -1.2(16) . . . . ?
O1 C1 C10 C9 -176.0(10) . . . . ?
C2 C1 C10 C9 3.0(15) . . . . ?
C12 N1 C11 C2 179.0(8) . . . . ?
Dy1 N1 C11 C2 2.7(14) . . . . ?
C1 C2 C11 N1 -7.9(14) . . . . ?
C3 C2 C11 N1 173.3(8) . . . . ?
O4 Dy2 O11 C39 -9.3(13) . . . . ?
O5 Dy2 O11 C39 137.2(14) . . . . ?
O2 Dy2 O11 C39 -153.3(14) . . . . ?
O12 Dy2 O11 C39 -82.0(14) . . . . ?
O13 Dy2 O11 C39 132.5(14) . . . . ?
N2 Dy2 O11 C39 61.8(14) . . . . ?
O3 Dy2 O11 C39 -88.1(13) . . . . ?
N4 Dy2 O11 C39 -103.8(18) . . . . ?
Dy1 Dy2 O11 C39 173.8(14) . . . . ?
O14 N4 O12 Dy2 -175.9(8) . . . . ?
O13 N4 O12 Dy2 9.2(9) . . . . ?
O4 Dy2 O12 N4 116.5(6) . . . . ?
O5 Dy2 O12 N4 -43.0(7) . . . . ?
O2 Dy2 O12 N4 -98.2(6) . . . . ?
O11 Dy2 O12 N4 -171.6(5) . . . . ?
O13 Dy2 O12 N4 -5.6(5) . . . . ?
N2 Dy2 O12 N4 46.3(6) . . . . ?
O3 Dy2 O12 N4 -165.4(6) . . . . ?
Dy1 Dy2 O12 N4 -78.1(6) . . . . ?
C11 N1 C12 C13 108.4(9) . . . . ?
Dy1 N1 C12 C13 -74.6(8) . . . . ?
O14 N4 O13 Dy2 175.7(8) . . . . ?
O12 N4 O13 Dy2 -9.2(9) . . . . ?
O4 Dy2 O13 N4 -60.0(6) . . . . ?
O5 Dy2 O13 N4 156.8(6) . . . . ?
O2 Dy2 O13 N4 86.9(6) . . . . ?
O11 Dy2 O13 N4 161.4(7) . . . . ?
O12 Dy2 O13 N4 5.4(5) . . . . ?
N2 Dy2 O13 N4 -123.9(6) . . . . ?
O3 Dy2 O13 N4 27.9(7) . . . . ?
Dy1 Dy2 O13 N4 121.7(6) . . . . ?
N1 C12 C13 C14 65.2(10) . . . . ?
N1 C12 C13 C18 -115.4(10) . . . . ?
C18 C13 C14 O2 178.3(8) . . . . ?
C12 C13 C14 O2 -2.4(12) . . . . ?
C18 C13 C14 C15 0.3(13) . . . . ?
C12 C13 C14 C15 179.7(8) . . . . ?
Dy1 O2 C14 C13 -44.0(10) . . . . ?
Dy2 O2 C14 C13 156.0(6) . . . . ?
Dy1 O2 C14 C15 134.0(6) . . . . ?
Dy2 O2 C14 C15 -26.0(9) . . . . ?
C19 O3 C15 C16 13.4(13) . . . . ?
Dy2 O3 C15 C16 -162.8(8) . . . . ?
C19 O3 C15 C14 -168.1(9) . . . . ?
Dy2 O3 C15 C14 15.7(9) . . . . ?
C13 C14 C15 C16 1.5(13) . . . . ?
O2 C14 C15 C16 -176.5(8) . . . . ?
C13 C14 C15 O3 -177.0(8) . . . . ?
O2 C14 C15 O3 5.0(11) . . . . ?
O3 C15 C16 C17 175.5(9) . . . . ?
C14 C15 C16 C17 -2.8(14) . . . . ?
C15 C16 C17 C18 2.3(16) . . . . ?
C14 C13 C18 C17 -0.8(15) . . . . ?
C12 C13 C18 C17 179.9(9) . . . . ?
C16 C17 C18 C13 -0.6(16) . . . . ?
Dy2 O4 C20 C21 7.1(18) . . . . ?
Dy2 O4 C20 C29 -168.4(8) . . . . ?
O4 C20 C21 C30 -3.9(15) . . . . ?
C29 C20 C21 C30 171.5(9) . . . . ?
O4 C20 C21 C22 177.6(9) . . . . ?
C29 C20 C21 C22 -6.9(14) . . . . ?
C20 C21 C22 C23 -177.9(10) . . . . ?
C30 C21 C22 C23 3.7(14) . . . . ?
C20 C21 C22 C27 7.6(13) . . . . ?
C30 C21 C22 C27 -170.8(8) . . . . ?
C21 C22 C23 C24 -178.9(10) . . . . ?
C27 C22 C23 C24 -4.3(15) . . . . ?
C22 C23 C24 C25 6.4(17) . . . . ?
C23 C24 C25 C26 -4.5(17) . . . . ?
C24 C25 C26 C27 0.7(17) . . . . ?
C25 C26 C27 C28 180.0(10) . . . . ?
C25 C26 C27 C22 1.4(15) . . . . ?
C23 C22 C27 C28 -178.2(10) . . . . ?
C21 C22 C27 C28 -3.3(14) . . . . ?
C23 C22 C27 C26 0.3(14) . . . . ?
C21 C22 C27 C26 175.3(9) . . . . ?
C26 C27 C28 C29 179.6(10) . . . . ?
C22 C27 C28 C29 -1.7(16) . . . . ?
C27 C28 C29 C20 2.5(17) . . . . ?
O4 C20 C29 C28 177.6(9) . . . . ?
C21 C20 C29 C28 1.8(16) . . . . ?
C31 N2 C30 C21 -175.3(9) . . . . ?
Dy2 N2 C30 C21 6.7(14) . . . . ?
C20 C21 C30 N2 -2.5(15) . . . . ?
C22 C21 C30 N2 175.9(9) . . . . ?
C30 N2 C31 C32 111.8(9) . . . . ?
Dy2 N2 C31 C32 -69.9(8) . . . . ?
N2 C31 C32 C37 -113.4(9) . . . . ?
N2 C31 C32 C33 65.7(10) . . . . ?
Dy2 O5 C33 C34 128.5(7) . . . . ?
Dy1 O5 C33 C34 -22.9(10) . . . . ?
Dy2 O5 C33 C32 -51.0(10) . . . . ?
Dy1 O5 C33 C32 157.6(6) . . . . ?
C37 C32 C33 O5 177.9(8) . . . . ?
C31 C32 C33 O5 -1.2(12) . . . . ?
C37 C32 C33 C34 -1.6(13) . . . . ?
C31 C32 C33 C34 179.3(8) . . . . ?
O5 C33 C34 C35 -177.5(10) . . . . ?
C32 C33 C34 C35 2.0(15) . . . . ?
O5 C33 C34 O6 2.8(12) . . . . ?
C32 C33 C34 O6 -177.7(8) . . . . ?
C38 O6 C34 C35 8.5(16) . . . . ?
Dy1 O6 C34 C35 -163.5(10) . . . . ?
C38 O6 C34 C33 -171.7(10) . . . . ?
Dy1 O6 C34 C33 16.3(10) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
O6 C34 C35 C36 180.0(12) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C32 3(2) . . . . ?
C33 C32 C37 C36 -0.9(15) . . . . ?
C31 C32 C37 C36 178.1(10) . . . . ?
Dy2 O11 C39 C40 -147.9(15) . . . . ?
Dy1 O7 C41 C42 -140.1(8) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.29 2.738(12) 112.9 .
O11 H11A O7 0.86 1.99 2.826(13) 165.2 .

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.20
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lq3br
_database_code_depnum_ccdc_archive 'CCDC 1481004'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H84 Ho4 N8 O28, C5 H5 N'
_chemical_formula_sum            'C89 H89 Ho4 N9 O28'
_chemical_formula_weight         2392.42

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

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

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

_cell_length_a                   11.714(2)
_cell_length_b                   13.150(3)
_cell_length_c                   15.530(3)
_cell_angle_alpha                90.39(3)
_cell_angle_beta                 101.39(3)
_cell_angle_gamma                110.82(3)
_cell_volume                     2184.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8002
_cell_measurement_theta_min      0.346
_cell_measurement_theta_max      0.430

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21657
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8002
_reflns_number_gt                6405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. During the refinement,
 Thermal motion of C43 and C44,C45 and C46, C41 and O7 are restrained by 'delu'
 and 'simu'.DFIX restraint was used for reasoned band distance O7 and H7a, O11 
 and H11a, C41 and C42, C42 and H42b, C42 and H41a,H41b and C42.DANG restraint
 was used for reasoned band distance H7a and C41, H11a and C39,H7a and Ho1,H11a 
 and Ho2, C42 and O7.EADP restraint was used for C43 and N5,C41 and C42.Hydrogen
 atoms were placed in idealized positions and updated with each cycle of 
refinement.
;

_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)+(0.1215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7938
_refine_ls_number_parameters     590
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.119
_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
Ho1 Ho 0.68013(4) 0.37011(3) 0.29586(2) 0.03840(16) Uani 1 1 d D A -1
N1 N 0.6181(6) 0.3134(5) 0.4324(4) 0.0398(15) Uani 1 1 d . A -1
C1 C 0.7028(8) 0.1440(7) 0.3703(5) 0.045(2) Uani 1 1 d . A -1
O1 O 0.6914(7) 0.2107(5) 0.3097(4) 0.0619(18) Uani 1 1 d . A -1
Ho2 Ho 0.75468(3) 0.66993(3) 0.27438(2) 0.03646(16) Uani 1 1 d D A -1
O2 O 0.7075(5) 0.5320(4) 0.3677(3) 0.0379(12) Uani 1 1 d . A -1
N2 N 0.7142(6) 0.7160(5) 0.1224(4) 0.0410(15) Uani 1 1 d . A -1
C2 C 0.6703(8) 0.1499(6) 0.4515(6) 0.0417(19) Uani 1 1 d . A -1
N3 N 0.4349(8) 0.2796(7) 0.1899(6) 0.059(2) Uani 1 1 d . A -1
O3 O 0.8760(6) 0.7227(5) 0.4299(4) 0.0483(14) Uani 1 1 d . A -1
C3 C 0.6759(7) 0.0682(6) 0.5123(6) 0.0422(19) Uani 1 1 d . A -1
N4 N 0.5327(8) 0.6968(7) 0.2999(5) 0.0527(19) Uani 1 1 d . A -1
O4 O 0.8654(6) 0.8401(5) 0.2707(4) 0.0524(16) Uani 1 1 d . A -1
C4 C 0.6441(10) 0.0644(8) 0.5933(7) 0.058(2) Uani 1 1 d . A -1
H4 H 0.6194 0.1191 0.6122 0.069 Uiso 1 1 calc R A -1
O5 O 0.6966(5) 0.5037(4) 0.1976(3) 0.0388(12) Uani 1 1 d . A -1
C5 C 0.6477(10) -0.0181(9) 0.6479(8) 0.068(3) Uani 1 1 d . A -1
H5 H 0.6252 -0.0194 0.7022 0.081 Uiso 1 1 calc R A -1
O6 O 0.7984(7) 0.3604(6) 0.1814(5) 0.0629(18) Uani 1 1 d . A -1
C6 C 0.6857(10) -0.0987(8) 0.6192(9) 0.071(3) Uani 1 1 d . A -1
H6 H 0.6873 -0.1551 0.6546 0.085 Uiso 1 1 calc R A -1
C7 C 0.7197(9) -0.0975(8) 0.5424(7) 0.056(2) Uani 1 1 d . A -1
H7 H 0.7453 -0.1523 0.5250 0.068 Uiso 1 1 calc R A -1
O7 O 0.90728(18) 0.4461(8) 0.3509(7) 0.133(4) Uani 1 1 d DU A -1
H7A H 0.9413 0.4398 0.3086 0.159 Uiso 1 1 d RD A -1
O8 O 0.4591(6) 0.3369(6) 0.2631(4) 0.0580(17) Uani 1 1 d . A -1
C8 C 0.7171(8) -0.0134(6) 0.4873(6) 0.045(2) Uani 1 1 d . A -1
O9 O 0.5240(7) 0.2658(6) 0.1657(4) 0.0618(18) Uani 1 1 d . A -1
C9 C 0.7547(9) -0.0131(8) 0.4073(7) 0.056(2) Uani 1 1 d . A -1
H9 H 0.7815 -0.0680 0.3920 0.067 Uiso 1 1 calc R A -1
C10 C 0.7529(10) 0.0656(8) 0.3516(6) 0.055(2) Uani 1 1 d . A -1
H10 H 0.7846 0.0677 0.3010 0.066 Uiso 1 1 calc R A -1
O10 O 0.3290(8) 0.2415(8) 0.1474(6) 0.099(3) Uani 1 1 d . A -1
C11 C 0.6223(8) 0.2314(7) 0.4757(6) 0.0425(19) Uani 1 1 d . A -1
H11 H 0.5919 0.2236 0.5272 0.051 Uiso 1 1 calc R A -1
O11 O 0.9489(5) 0.6464(5) 0.2777(5) 0.076(2) Uani 1 1 d D A -1
H11A H 0.9503 0.5874 0.2990 0.091 Uiso 1 1 d RD A -1
O12 O 0.6347(7) 0.7347(6) 0.3551(5) 0.0664(19) Uani 1 1 d . A -1
C12 C 0.5634(8) 0.3827(6) 0.4723(6) 0.0420(18) Uani 1 1 d . A -1
H12A H 0.5227 0.3455 0.5180 0.050 Uiso 1 1 calc R A -1
H12B H 0.5013 0.3967 0.4278 0.050 Uiso 1 1 calc R A -1
O13 O 0.5313(7) 0.6359(7) 0.2379(5) 0.070(2) Uani 1 1 d . A -1
C13 C 0.6663(8) 0.4891(7) 0.5115(5) 0.0400(18) Uani 1 1 d . A -1
C14 C 0.7286(8) 0.5578(7) 0.4572(6) 0.0406(19) Uani 1 1 d . A -1
O14 O 0.4398(8) 0.7143(7) 0.3088(5) 0.078(2) Uani 1 1 d . A -1
C15 C 0.8238(8) 0.6584(6) 0.4921(5) 0.0407(18) Uani 1 1 d . A -1
C16 C 0.8547(9) 0.6863(7) 0.5808(5) 0.050(2) Uani 1 1 d . A -1
H16 H 0.9193 0.7515 0.6043 0.060 Uiso 1 1 calc R A -1
C17 C 0.7881(11) 0.6158(8) 0.6362(6) 0.064(3) Uani 1 1 d . A -1
H17 H 0.8068 0.6352 0.6964 0.077 Uiso 1 1 calc R A -1
C18 C 0.6949(10) 0.5177(8) 0.6014(6) 0.054(2) Uani 1 1 d . A -1
H18 H 0.6513 0.4708 0.6383 0.065 Uiso 1 1 calc R A -1
C19 C 0.9914(10) 0.8139(8) 0.4613(7) 0.063(3) Uani 1 1 d . A -1
H19A H 1.0174 0.8142 0.5240 0.094 Uiso 1 1 calc R A -1
H19B H 0.9789 0.8808 0.4477 0.094 Uiso 1 1 calc R A -1
H19C H 1.0548 0.8074 0.4332 0.094 Uiso 1 1 calc R A -1
C20 C 0.8990(8) 0.9198(7) 0.2198(6) 0.046(2) Uani 1 1 d . A -1
C21 C 0.8445(7) 0.9103(7) 0.1314(5) 0.0390(18) Uani 1 1 d . A -1
C22 C 0.8835(8) 1.0020(7) 0.0798(6) 0.047(2) Uani 1 1 d . A -1
C23 C 0.8299(10) 1.0044(8) -0.0073(6) 0.057(2) Uani 1 1 d . A -1
H23 H 0.7613 0.9441 -0.0350 0.069 Uiso 1 1 calc R A -1
C24 C 0.8743(12) 1.0930(9) -0.0550(8) 0.072(3) Uani 1 1 d . A -1
H24 H 0.8371 1.0903 -0.1141 0.087 Uiso 1 1 calc R A -1
C25 C 0.9717(12) 1.1838(8) -0.0164(8) 0.069(3) Uani 1 1 d . A -1
H25 H 1.0007 1.2437 -0.0484 0.083 Uiso 1 1 calc R A -1
C26 C 1.0263(10) 1.1863(8) 0.0699(8) 0.058(3) Uani 1 1 d . A -1
H26 H 1.0929 1.2487 0.0965 0.070 Uiso 1 1 calc R A -1
C27 C 0.9848(9) 1.0972(7) 0.1195(6) 0.051(2) Uani 1 1 d . A -1
C28 C 1.0400(9) 1.1022(7) 0.2083(7) 0.055(2) Uani 1 1 d . A -1
H28 H 1.1062 1.1652 0.2340 0.067 Uiso 1 1 calc R A -1
C29 C 1.0003(10) 1.0190(8) 0.2576(7) 0.060(3) Uani 1 1 d . A -1
H29 H 1.0386 1.0254 0.3169 0.072 Uiso 1 1 calc R A -1
C30 C 0.7545(8) 0.8090(7) 0.0894(5) 0.0423(19) Uani 1 1 d . A -1
H30 H 0.7201 0.8097 0.0302 0.051 Uiso 1 1 calc R A -1
C31 C 0.6253(8) 0.6214(7) 0.0596(5) 0.0442(19) Uani 1 1 d . A -1
H31A H 0.5521 0.5839 0.0834 0.053 Uiso 1 1 calc R A -1
H31B H 0.5981 0.6472 0.0037 0.053 Uiso 1 1 calc R A -1
C32 C 0.6892(10) 0.5457(7) 0.0462(6) 0.055(2) Uani 1 1 d . A -1
C33 C 0.7210(8) 0.4893(7) 0.1177(6) 0.046(2) Uani 1 1 d . A -1
C34 C 0.7780(10) 0.4155(8) 0.1064(7) 0.056(2) Uani 1 1 d . A -1
C35 C 0.8106(13) 0.4024(10) 0.0288(9) 0.083(4) Uani 1 1 d . A -1
H35 H 0.8532 0.3559 0.0229 0.100 Uiso 1 1 calc R A -1
C36 C 0.7801(16) 0.4582(11) -0.0406(8) 0.096(5) Uani 1 1 d . A -1
H36 H 0.8003 0.4474 -0.0940 0.115 Uiso 1 1 calc R A -1
C37 C 0.7212(12) 0.5288(8) -0.0335(6) 0.063(3) Uani 1 1 d . A -1
H37 H 0.7020 0.5660 -0.0816 0.075 Uiso 1 1 calc R A -1
C38 C 0.8708(13) 0.2936(11) 0.1792(9) 0.084(4) Uani 1 1 d . A -1
H38A H 0.8308 0.2384 0.1308 0.125 Uiso 1 1 calc R A -1
H38B H 0.8776 0.2595 0.2334 0.125 Uiso 1 1 calc R A -1
H38C H 0.9528 0.3379 0.1717 0.125 Uiso 1 1 calc R A -1
C39 C 1.0704(14) 0.7265(10) 0.2667(14) 0.127(6) Uani 1 1 d D A -1
H39A H 1.0567 0.7804 0.2279 0.152 Uiso 1 1 calc R A -1
H39B H 1.1197 0.7640 0.3234 0.152 Uiso 1 1 calc R A -1
C40 C 1.1337(18) 0.6703(19) 0.2307(17) 0.157(9) Uani 1 1 d . A -1
H40A H 1.2130 0.7210 0.2235 0.236 Uiso 1 1 calc R A -1
H40B H 1.0848 0.6342 0.1744 0.236 Uiso 1 1 calc R A -1
H40C H 1.1468 0.6171 0.2695 0.236 Uiso 1 1 calc R A -1
C41 C 0.9483(12) 0.4572(11) 0.4384(7) 0.144(5) Uani 1 1 d DU A -1
H41A H 0.9751 0.3978 0.4579 0.173 Uiso 1 1 calc RD A -1
H41B H 0.8831 0.4581 0.4681 0.173 Uiso 1 1 calc RD A -1
C42 C 1.0570(12) 0.5650(12) 0.4572(11) 0.144(5) Uani 1 1 d D A -1
H42A H 1.0945 0.5761 0.5190 0.217 Uiso 1 1 calc R A -1
H42B H 1.0278 0.6230 0.4404 0.217 Uiso 1 1 calc RD A -1
H42C H 1.1179 0.5642 0.4242 0.217 Uiso 1 1 calc R A -1
N5 N 0.5384(14) 0.0175(7) 0.1587(6) 0.068(3) Uani 0.50 1 d PG B -1
C43 C 0.5332(15) 0.0360(7) 0.0702(7) 0.068(3) Uani 0.50 1 d PGU B -1
H43 H 0.5576 0.1071 0.0535 0.081 Uiso 0.50 1 calc PR B -1
C44 C 0.4914(15) -0.0516(10) 0.0068(5) 0.066(4) Uani 0.50 1 d PGU B -1
H44 H 0.4879 -0.0392 -0.0524 0.079 Uiso 0.50 1 calc PR B -1
C45 C 0.4549(15) -0.1578(9) 0.0318(7) 0.068(5) Uani 0.50 1 d PGU B -1
H45 H 0.4270 -0.2165 -0.0107 0.082 Uiso 0.50 1 calc PR B -1
C46 C 0.4601(14) -0.1763(7) 0.1202(8) 0.057(4) Uani 0.50 1 d PGU B -1
H46 H 0.4357 -0.2474 0.1369 0.069 Uiso 0.50 1 calc PR B -1
C47 C 0.5018(14) -0.0887(9) 0.1837(5) 0.056(5) Uani 0.50 1 d PG B -1
H47 H 0.5053 -0.1011 0.2428 0.067 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.157(6) . ?
Ho1 O2 2.285(5) . ?
Ho1 O5 2.316(5) . ?
Ho1 N1 2.413(7) . ?
Ho1 O8 2.414(7) . ?
Ho1 O9 2.455(7) . ?
Ho1 O7 2.451(3) . ?
Ho1 O6 2.488(7) . ?
Ho1 N3 2.838(9) . ?
Ho1 Ho2 3.7554(10) . ?
N1 C11 1.285(11) . ?
N1 C12 1.480(10) . ?
C1 O1 1.311(10) . ?
C1 C2 1.396(12) . ?
C1 C10 1.409(12) . ?
Ho2 O4 2.159(6) . ?
Ho2 O5 2.291(5) . ?
Ho2 O2 2.310(5) . ?
Ho2 O11 2.394(2) . ?
Ho2 O12 2.410(7) . ?
Ho2 N2 2.439(7) . ?
Ho2 O13 2.438(7) . ?
Ho2 O3 2.501(6) . ?
Ho2 N4 2.847(8) . ?
O2 C14 1.380(10) . ?
N2 C30 1.293(11) . ?
N2 C31 1.498(10) . ?
C2 C3 1.447(11) . ?
C2 C11 1.453(12) . ?
N3 O10 1.207(11) . ?
N3 O9 1.247(12) . ?
N3 O8 1.283(11) . ?
O3 C15 1.379(10) . ?
O3 C19 1.443(11) . ?
C3 C4 1.376(14) . ?
C3 C8 1.404(12) . ?
N4 O14 1.222(10) . ?
N4 O13 1.243(11) . ?
N4 O12 1.256(11) . ?
O4 C20 1.311(10) . ?
C4 C5 1.389(14) . ?
C4 H4 0.9300 . ?
O5 C33 1.354(10) . ?
C5 C6 1.388(17) . ?
C5 H5 0.9300 . ?
O6 C34 1.401(12) . ?
O6 C38 1.427(13) . ?
C6 C7 1.328(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(12) . ?
C7 H7 0.9300 . ?
O7 C41 1.338(5) . ?
O7 H7A 0.8500 . ?
C8 C9 1.397(14) . ?
C9 C10 1.357(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.482(7) . ?
O11 H11A 0.8500 . ?
C12 C13 1.510(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.357(12) . ?
C13 C18 1.387(12) . ?
C14 C15 1.411(12) . ?
C15 C16 1.365(11) . ?
C16 C17 1.404(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.380(12) . ?
C20 C29 1.438(13) . ?
C21 C30 1.425(12) . ?
C21 C22 1.438(12) . ?
C22 C23 1.381(13) . ?
C22 C27 1.414(13) . ?
C23 C24 1.381(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(14) . ?
C28 C29 1.338(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.478(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.403(14) . ?
C32 C37 1.400(13) . ?
C33 C34 1.387(14) . ?
C34 C35 1.362(14) . ?
C35 C36 1.368(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.353(18) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.40(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.5099(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 Ho1 O2 145.7(2) . . ?
O1 Ho1 O5 141.7(2) . . ?
O2 Ho1 O5 69.94(19) . . ?
O1 Ho1 N1 74.1(2) . . ?
O2 Ho1 N1 77.6(2) . . ?
O5 Ho1 N1 143.9(2) . . ?
O1 Ho1 O8 104.8(3) . . ?
O2 Ho1 O8 86.9(2) . . ?
O5 Ho1 O8 85.9(2) . . ?
N1 Ho1 O8 76.7(2) . . ?
O1 Ho1 O9 79.1(3) . . ?
O2 Ho1 O9 130.6(2) . . ?
O5 Ho1 O9 78.9(2) . . ?
N1 Ho1 O9 112.7(2) . . ?
O8 Ho1 O9 52.7(2) . . ?
O1 Ho1 O7 87.3(3) . . ?
O2 Ho1 O7 78.2(3) . . ?
O5 Ho1 O7 89.9(3) . . ?
N1 Ho1 O7 98.8(3) . . ?
O8 Ho1 O7 165.1(3) . . ?
O9 Ho1 O7 140.2(3) . . ?
O1 Ho1 O6 78.5(2) . . ?
O2 Ho1 O6 122.0(2) . . ?
O5 Ho1 O6 65.3(2) . . ?
N1 Ho1 O6 149.8(2) . . ?
O8 Ho1 O6 123.4(2) . . ?
O9 Ho1 O6 73.7(3) . . ?
O7 Ho1 O6 67.0(3) . . ?
O1 Ho1 N3 91.7(3) . . ?
O2 Ho1 N3 109.9(2) . . ?
O5 Ho1 N3 81.7(2) . . ?
N1 Ho1 N3 95.1(2) . . ?
O8 Ho1 N3 26.8(3) . . ?
O9 Ho1 N3 26.0(3) . . ?
O7 Ho1 N3 165.2(3) . . ?
O6 Ho1 N3 98.3(3) . . ?
O1 Ho1 Ho2 164.3(2) . . ?
O2 Ho1 Ho2 35.41(14) . . ?
O5 Ho1 Ho2 35.18(13) . . ?
N1 Ho1 Ho2 112.75(15) . . ?
O8 Ho1 Ho2 90.75(19) . . ?
O9 Ho1 Ho2 109.41(17) . . ?
O7 Ho1 Ho2 77.8(3) . . ?
O6 Ho1 Ho2 90.95(16) . . ?
N3 Ho1 Ho2 101.47(18) . . ?
C11 N1 C12 114.1(7) . . ?
C11 N1 Ho1 130.8(6) . . ?
C12 N1 Ho1 115.1(5) . . ?
O1 C1 C2 122.7(7) . . ?
O1 C1 C10 117.2(8) . . ?
C2 C1 C10 120.1(8) . . ?
C1 O1 Ho1 140.6(5) . . ?
O4 Ho2 O5 140.9(2) . . ?
O4 Ho2 O2 143.02(19) . . ?
O5 Ho2 O2 69.92(19) . . ?
O4 Ho2 O11 83.3(3) . . ?
O5 Ho2 O11 76.3(2) . . ?
O2 Ho2 O11 88.5(2) . . ?
O4 Ho2 O12 85.8(3) . . ?
O5 Ho2 O12 128.3(2) . . ?
O2 Ho2 O12 81.1(2) . . ?
O11 Ho2 O12 146.1(3) . . ?
O4 Ho2 N2 72.2(2) . . ?
O5 Ho2 N2 78.3(2) . . ?
O2 Ho2 N2 144.8(2) . . ?
O11 Ho2 N2 98.6(3) . . ?
O12 Ho2 N2 108.5(3) . . ?
O4 Ho2 O13 111.8(3) . . ?
O5 Ho2 O13 84.0(2) . . ?
O2 Ho2 O13 86.5(3) . . ?
O11 Ho2 O13 160.1(3) . . ?
O12 Ho2 O13 51.6(3) . . ?
N2 Ho2 O13 75.2(2) . . ?
O4 Ho2 O3 77.5(2) . . ?
O5 Ho2 O3 126.3(2) . . ?
O2 Ho2 O3 65.58(18) . . ?
O11 Ho2 O3 74.1(3) . . ?
O12 Ho2 O3 72.2(2) . . ?
N2 Ho2 O3 149.5(2) . . ?
O13 Ho2 O3 120.7(2) . . ?
O4 Ho2 N4 97.8(2) . . ?
O5 Ho2 N4 107.5(2) . . ?
O2 Ho2 N4 85.2(2) . . ?
O11 Ho2 N4 170.9(3) . . ?
O12 Ho2 N4 26.0(2) . . ?
N2 Ho2 N4 90.3(2) . . ?
O13 Ho2 N4 25.7(2) . . ?
O3 Ho2 N4 97.3(2) . . ?
O4 Ho2 Ho1 158.89(19) . . ?
O5 Ho2 Ho1 35.61(13) . . ?
O2 Ho2 Ho1 34.96(13) . . ?
O11 Ho2 Ho1 75.82(17) . . ?
O12 Ho2 Ho1 109.86(19) . . ?
N2 Ho2 Ho1 113.70(16) . . ?
O13 Ho2 Ho1 89.3(2) . . ?
O3 Ho2 Ho1 93.54(14) . . ?
N4 Ho2 Ho1 102.28(16) . . ?
C14 O2 Ho1 128.4(5) . . ?
C14 O2 Ho2 119.8(5) . . ?
Ho1 O2 Ho2 109.6(2) . . ?
C30 N2 C31 116.4(7) . . ?
C30 N2 Ho2 129.9(5) . . ?
C31 N2 Ho2 113.6(5) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 C11 122.5(8) . . ?
C3 C2 C11 117.7(8) . . ?
O10 N3 O9 122.4(10) . . ?
O10 N3 O8 120.1(10) . . ?
O9 N3 O8 117.5(8) . . ?
O10 N3 Ho1 177.8(8) . . ?
O9 N3 Ho1 59.6(5) . . ?
O8 N3 Ho1 57.9(4) . . ?
C15 O3 C19 117.1(6) . . ?
C15 O3 Ho2 115.5(4) . . ?
C19 O3 Ho2 127.3(5) . . ?
C4 C3 C8 117.3(8) . . ?
C4 C3 C2 124.9(8) . . ?
C8 C3 C2 117.8(8) . . ?
O14 N4 O13 122.4(9) . . ?
O14 N4 O12 122.4(9) . . ?
O13 N4 O12 115.1(8) . . ?
O14 N4 Ho2 176.2(6) . . ?
O13 N4 Ho2 58.4(5) . . ?
O12 N4 Ho2 57.2(4) . . ?
C20 O4 Ho2 145.3(5) . . ?
C3 C4 C5 122.3(10) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C33 O5 Ho2 124.5(5) . . ?
C33 O5 Ho1 120.6(5) . . ?
Ho2 O5 Ho1 109.2(2) . . ?
C6 C5 C4 118.2(11) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C34 O6 C38 116.9(8) . . ?
C34 O6 Ho1 115.9(5) . . ?
C38 O6 Ho1 126.6(6) . . ?
C7 C6 C5 121.8(10) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.1(10) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C41 O7 Ho1 116.7(6) . . ?
C41 O7 H7A 132.1 . . ?
Ho1 O7 H7A 107.8 . . ?
N3 O8 Ho1 95.4(6) . . ?
C9 C8 C7 119.1(9) . . ?
C9 C8 C3 120.7(8) . . ?
C7 C8 C3 120.2(9) . . ?
N3 O9 Ho1 94.4(5) . . ?
C10 C9 C8 121.4(9) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C1 120.0(10) . . ?
C9 C10 H10 120.0 . . ?
C1 C10 H10 120.0 . . ?
N1 C11 C2 125.9(9) . . ?
N1 C11 H11 117.1 . . ?
C2 C11 H11 117.1 . . ?
C39 O11 Ho2 129.8(6) . . ?
C39 O11 H11A 116.4 . . ?
Ho2 O11 H11A 112.4 . . ?
N4 O12 Ho2 96.8(5) . . ?
N1 C12 C13 109.0(7) . . ?
N1 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N4 O13 Ho2 95.8(5) . . ?
C14 C13 C18 120.3(8) . . ?
C14 C13 C12 119.2(7) . . ?
C18 C13 C12 120.5(8) . . ?
C13 C14 O2 122.9(8) . . ?
C13 C14 C15 120.2(8) . . ?
O2 C14 C15 116.9(8) . . ?
C16 C15 O3 125.4(8) . . ?
C16 C15 C14 120.1(8) . . ?
O3 C15 C14 114.5(7) . . ?
C15 C16 C17 119.3(9) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.9(9) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 122.6(8) . . ?
O4 C20 C29 118.2(8) . . ?
C21 C20 C29 119.2(8) . . ?
C20 C21 C30 120.7(8) . . ?
C20 C21 C22 119.7(8) . . ?
C30 C21 C22 119.5(7) . . ?
C23 C22 C27 116.4(8) . . ?
C23 C22 C21 124.8(8) . . ?
C27 C22 C21 118.8(8) . . ?
C24 C23 C22 122.5(10) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 120.6(11) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.1(9) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.6(10) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 120.7(9) . . ?
C28 C27 C22 119.5(8) . . ?
C26 C27 C22 119.7(9) . . ?
C29 C28 C27 121.9(9) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C20 120.7(9) . . ?
C28 C29 H29 119.7 . . ?
C20 C29 H29 119.7 . . ?
N2 C30 C21 128.9(7) . . ?
N2 C30 H30 115.6 . . ?
C21 C30 H30 115.6 . . ?
C32 C31 N2 108.9(7) . . ?
C32 C31 H31A 109.9 . . ?
N2 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
N2 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C37 118.5(10) . . ?
C33 C32 C31 118.0(8) . . ?
C37 C32 C31 123.5(9) . . ?
O5 C33 C34 118.7(9) . . ?
O5 C33 C32 122.0(9) . . ?
C34 C33 C32 119.3(8) . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 O6 125.6(10) . . ?
C33 C34 O6 113.5(8) . . ?
C34 C35 C36 119.4(12) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 121.7(11) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 120.1(10) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C40 C39 O11 108.4(13) . . ?
C40 C39 H39A 110.0 . . ?
O11 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
O11 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 C42 105.0(6) . . ?
O7 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
O7 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N5 C47 120.0 . . ?
N5 C43 C44 120.0 . . ?
N5 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
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 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 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
O1 Ho1 N1 C11 8.9(7) . . . . ?
O2 Ho1 N1 C11 -151.4(7) . . . . ?
O5 Ho1 N1 C11 -177.8(6) . . . . ?
O8 Ho1 N1 C11 118.8(7) . . . . ?
O9 Ho1 N1 C11 79.5(7) . . . . ?
O7 Ho1 N1 C11 -75.7(7) . . . . ?
O6 Ho1 N1 C11 -17.0(10) . . . . ?
N3 Ho1 N1 C11 99.3(7) . . . . ?
Ho2 Ho1 N1 C11 -156.0(7) . . . . ?
O1 Ho1 N1 C12 -169.5(6) . . . . ?
O2 Ho1 N1 C12 30.2(5) . . . . ?
O5 Ho1 N1 C12 3.8(7) . . . . ?
O8 Ho1 N1 C12 -59.6(5) . . . . ?
O9 Ho1 N1 C12 -98.9(5) . . . . ?
O7 Ho1 N1 C12 105.9(6) . . . . ?
O6 Ho1 N1 C12 164.6(5) . . . . ?
N3 Ho1 N1 C12 -79.1(5) . . . . ?
Ho2 Ho1 N1 C12 25.6(6) . . . . ?
C2 C1 O1 Ho1 22.4(16) . . . . ?
C10 C1 O1 Ho1 -156.2(8) . . . . ?
O2 Ho1 O1 C1 13.6(13) . . . . ?
O5 Ho1 O1 C1 164.3(9) . . . . ?
N1 Ho1 O1 C1 -22.1(10) . . . . ?
O8 Ho1 O1 C1 -93.3(10) . . . . ?
O9 Ho1 O1 C1 -139.7(11) . . . . ?
O7 Ho1 O1 C1 77.9(11) . . . . ?
O6 Ho1 O1 C1 144.9(11) . . . . ?
N3 Ho1 O1 C1 -116.9(11) . . . . ?
Ho2 Ho1 O1 C1 96.1(11) . . . . ?
O1 Ho1 Ho2 O4 -5.8(8) . . . . ?
O2 Ho1 Ho2 O4 99.6(5) . . . . ?
O5 Ho1 Ho2 O4 -95.0(5) . . . . ?
N1 Ho1 Ho2 O4 107.4(5) . . . . ?
O8 Ho1 Ho2 O4 -176.8(4) . . . . ?
O9 Ho1 Ho2 O4 -126.4(5) . . . . ?
O7 Ho1 Ho2 O4 12.8(5) . . . . ?
O6 Ho1 Ho2 O4 -53.4(5) . . . . ?
N3 Ho1 Ho2 O4 -152.1(5) . . . . ?
O1 Ho1 Ho2 O5 89.1(7) . . . . ?
O2 Ho1 Ho2 O5 -165.5(3) . . . . ?
N1 Ho1 Ho2 O5 -157.7(3) . . . . ?
O8 Ho1 Ho2 O5 -81.8(3) . . . . ?
O9 Ho1 Ho2 O5 -31.4(3) . . . . ?
O7 Ho1 Ho2 O5 107.8(3) . . . . ?
O6 Ho1 Ho2 O5 41.6(3) . . . . ?
N3 Ho1 Ho2 O5 -57.1(3) . . . . ?
O1 Ho1 Ho2 O2 -105.4(7) . . . . ?
O5 Ho1 Ho2 O2 165.5(3) . . . . ?
N1 Ho1 Ho2 O2 7.8(3) . . . . ?
O8 Ho1 Ho2 O2 83.7(3) . . . . ?
O9 Ho1 Ho2 O2 134.1(3) . . . . ?
O7 Ho1 Ho2 O2 -86.7(3) . . . . ?
O6 Ho1 Ho2 O2 -152.9(3) . . . . ?
N3 Ho1 Ho2 O2 108.4(3) . . . . ?
O1 Ho1 Ho2 O11 3.0(6) . . . . ?
O2 Ho1 Ho2 O11 108.4(3) . . . . ?
O5 Ho1 Ho2 O11 -86.1(3) . . . . ?
N1 Ho1 Ho2 O11 116.2(3) . . . . ?
O8 Ho1 Ho2 O11 -168.0(3) . . . . ?
O9 Ho1 Ho2 O11 -117.6(3) . . . . ?
O7 Ho1 Ho2 O11 21.6(3) . . . . ?
O6 Ho1 Ho2 O11 -44.6(3) . . . . ?
N3 Ho1 Ho2 O11 -143.3(3) . . . . ?
O1 Ho1 Ho2 O12 -142.0(6) . . . . ?
O2 Ho1 Ho2 O12 -36.6(3) . . . . ?
O5 Ho1 Ho2 O12 128.9(3) . . . . ?
N1 Ho1 Ho2 O12 -28.8(3) . . . . ?
O8 Ho1 Ho2 O12 47.0(3) . . . . ?
O9 Ho1 Ho2 O12 97.4(3) . . . . ?
O7 Ho1 Ho2 O12 -123.3(3) . . . . ?
O6 Ho1 Ho2 O12 170.4(3) . . . . ?
N3 Ho1 Ho2 O12 71.7(3) . . . . ?
O1 Ho1 Ho2 N2 96.2(6) . . . . ?
O2 Ho1 Ho2 N2 -158.4(3) . . . . ?
O5 Ho1 Ho2 N2 7.1(3) . . . . ?
N1 Ho1 Ho2 N2 -150.6(3) . . . . ?
O8 Ho1 Ho2 N2 -74.7(2) . . . . ?
O9 Ho1 Ho2 N2 -24.3(3) . . . . ?
O7 Ho1 Ho2 N2 114.9(3) . . . . ?
O6 Ho1 Ho2 N2 48.7(2) . . . . ?
N3 Ho1 Ho2 N2 -50.0(3) . . . . ?
O1 Ho1 Ho2 O13 169.7(6) . . . . ?
O2 Ho1 Ho2 O13 -84.9(3) . . . . ?
O5 Ho1 Ho2 O13 80.6(3) . . . . ?
N1 Ho1 Ho2 O13 -77.1(2) . . . . ?
O8 Ho1 Ho2 O13 -1.2(2) . . . . ?
O9 Ho1 Ho2 O13 49.2(3) . . . . ?
O7 Ho1 Ho2 O13 -171.6(3) . . . . ?
O6 Ho1 Ho2 O13 122.2(2) . . . . ?
N3 Ho1 Ho2 O13 23.5(3) . . . . ?
O1 Ho1 Ho2 O3 -69.6(6) . . . . ?
O2 Ho1 Ho2 O3 35.8(3) . . . . ?
O5 Ho1 Ho2 O3 -158.7(3) . . . . ?
N1 Ho1 Ho2 O3 43.6(2) . . . . ?
O8 Ho1 Ho2 O3 119.4(2) . . . . ?
O9 Ho1 Ho2 O3 169.8(2) . . . . ?
O7 Ho1 Ho2 O3 -51.0(3) . . . . ?
O6 Ho1 Ho2 O3 -117.2(2) . . . . ?
N3 Ho1 Ho2 O3 144.1(3) . . . . ?
O1 Ho1 Ho2 N4 -167.9(6) . . . . ?
O2 Ho1 Ho2 N4 -62.5(3) . . . . ?
O5 Ho1 Ho2 N4 103.0(3) . . . . ?
N1 Ho1 Ho2 N4 -54.7(2) . . . . ?
O8 Ho1 Ho2 N4 21.1(2) . . . . ?
O9 Ho1 Ho2 N4 71.5(3) . . . . ?
O7 Ho1 Ho2 N4 -149.2(3) . . . . ?
O6 Ho1 Ho2 N4 144.5(3) . . . . ?
N3 Ho1 Ho2 N4 45.8(3) . . . . ?
O1 Ho1 O2 C14 -10.7(9) . . . . ?
O5 Ho1 O2 C14 -171.9(7) . . . . ?
N1 Ho1 O2 C14 24.3(6) . . . . ?
O8 Ho1 O2 C14 101.4(6) . . . . ?
O9 Ho1 O2 C14 133.8(6) . . . . ?
O7 Ho1 O2 C14 -77.5(7) . . . . ?
O6 Ho1 O2 C14 -130.6(6) . . . . ?
N3 Ho1 O2 C14 115.3(6) . . . . ?
Ho2 Ho1 O2 C14 -163.0(8) . . . . ?
O1 Ho1 O2 Ho2 152.3(4) . . . . ?
O5 Ho1 O2 Ho2 -8.8(2) . . . . ?
N1 Ho1 O2 Ho2 -172.6(3) . . . . ?
O8 Ho1 O2 Ho2 -95.6(3) . . . . ?
O9 Ho1 O2 Ho2 -63.2(4) . . . . ?
O7 Ho1 O2 Ho2 85.5(3) . . . . ?
O6 Ho1 O2 Ho2 32.4(3) . . . . ?
N3 Ho1 O2 Ho2 -81.7(3) . . . . ?
O4 Ho2 O2 C14 20.9(7) . . . . ?
O5 Ho2 O2 C14 173.7(6) . . . . ?
O11 Ho2 O2 C14 97.7(6) . . . . ?
O12 Ho2 O2 C14 -49.9(6) . . . . ?
N2 Ho2 O2 C14 -159.4(5) . . . . ?
O13 Ho2 O2 C14 -101.5(6) . . . . ?
O3 Ho2 O2 C14 24.6(5) . . . . ?
N4 Ho2 O2 C14 -75.7(6) . . . . ?
Ho1 Ho2 O2 C14 164.7(7) . . . . ?
O4 Ho2 O2 Ho1 -143.8(3) . . . . ?
O5 Ho2 O2 Ho1 8.9(2) . . . . ?
O11 Ho2 O2 Ho1 -67.0(3) . . . . ?
O12 Ho2 O2 Ho1 145.4(3) . . . . ?
N2 Ho2 O2 Ho1 35.8(5) . . . . ?
O13 Ho2 O2 Ho1 93.8(3) . . . . ?
O3 Ho2 O2 Ho1 -140.1(3) . . . . ?
N4 Ho2 O2 Ho1 119.5(3) . . . . ?
O4 Ho2 N2 C30 -3.7(7) . . . . ?
O5 Ho2 N2 C30 -157.8(8) . . . . ?
O2 Ho2 N2 C30 176.5(6) . . . . ?
O11 Ho2 N2 C30 -83.8(8) . . . . ?
O12 Ho2 N2 C30 75.5(8) . . . . ?
O13 Ho2 N2 C30 115.5(8) . . . . ?
O3 Ho2 N2 C30 -10.7(10) . . . . ?
N4 Ho2 N2 C30 94.4(8) . . . . ?
Ho1 Ho2 N2 C30 -162.0(7) . . . . ?
O4 Ho2 N2 C31 178.7(6) . . . . ?
O5 Ho2 N2 C31 24.6(5) . . . . ?
O2 Ho2 N2 C31 -1.1(8) . . . . ?
O11 Ho2 N2 C31 98.6(6) . . . . ?
O12 Ho2 N2 C31 -102.2(6) . . . . ?
O13 Ho2 N2 C31 -62.2(6) . . . . ?
O3 Ho2 N2 C31 171.7(5) . . . . ?
N4 Ho2 N2 C31 -83.2(6) . . . . ?
Ho1 Ho2 N2 C31 20.4(6) . . . . ?
O1 C1 C2 C3 175.0(8) . . . . ?
C10 C1 C2 C3 -6.4(12) . . . . ?
O1 C1 C2 C11 -0.7(13) . . . . ?
C10 C1 C2 C11 177.9(9) . . . . ?
O1 Ho1 N3 O10 100(21) . . . . ?
O2 Ho1 N3 O10 -53(21) . . . . ?
O5 Ho1 N3 O10 -118(21) . . . . ?
N1 Ho1 N3 O10 25(21) . . . . ?
O8 Ho1 N3 O10 -21(20) . . . . ?
O9 Ho1 N3 O10 160(21) . . . . ?
O7 Ho1 N3 O10 -175(100) . . . . ?
O6 Ho1 N3 O10 178(100) . . . . ?
Ho2 Ho1 N3 O10 -89(21) . . . . ?
O1 Ho1 N3 O9 -60.4(6) . . . . ?
O2 Ho1 N3 O9 146.8(5) . . . . ?
O5 Ho1 N3 O9 81.7(5) . . . . ?
N1 Ho1 N3 O9 -134.6(5) . . . . ?
O8 Ho1 N3 O9 179.1(9) . . . . ?
O7 Ho1 N3 O9 25.4(15) . . . . ?
O6 Ho1 N3 O9 18.3(6) . . . . ?
Ho2 Ho1 N3 O9 110.9(5) . . . . ?
O1 Ho1 N3 O8 120.6(5) . . . . ?
O2 Ho1 N3 O8 -32.3(6) . . . . ?
O5 Ho1 N3 O8 -97.4(5) . . . . ?
N1 Ho1 N3 O8 46.4(5) . . . . ?
O9 Ho1 N3 O8 -179.1(9) . . . . ?
O7 Ho1 N3 O8 -153.7(12) . . . . ?
O6 Ho1 N3 O8 -160.8(5) . . . . ?
Ho2 Ho1 N3 O8 -68.1(5) . . . . ?
O4 Ho2 O3 C15 157.0(6) . . . . ?
O5 Ho2 O3 C15 -57.6(6) . . . . ?
O2 Ho2 O3 C15 -20.8(5) . . . . ?
O11 Ho2 O3 C15 -116.5(6) . . . . ?
O12 Ho2 O3 C15 67.4(5) . . . . ?
N2 Ho2 O3 C15 163.8(5) . . . . ?
O13 Ho2 O3 C15 48.9(6) . . . . ?
N4 Ho2 O3 C15 60.5(5) . . . . ?
Ho1 Ho2 O3 C15 -42.4(5) . . . . ?
O4 Ho2 O3 C19 -21.2(8) . . . . ?
O5 Ho2 O3 C19 124.3(7) . . . . ?
O2 Ho2 O3 C19 161.1(8) . . . . ?
O11 Ho2 O3 C19 65.3(8) . . . . ?
O12 Ho2 O3 C19 -110.8(8) . . . . ?
N2 Ho2 O3 C19 -14.4(10) . . . . ?
O13 Ho2 O3 C19 -129.3(8) . . . . ?
N4 Ho2 O3 C19 -117.6(8) . . . . ?
Ho1 Ho2 O3 C19 139.5(7) . . . . ?
C1 C2 C3 C4 -178.8(9) . . . . ?
C11 C2 C3 C4 -2.9(12) . . . . ?
C1 C2 C3 C8 1.4(11) . . . . ?
C11 C2 C3 C8 177.3(7) . . . . ?
O4 Ho2 N4 O14 21(11) . . . . ?
O5 Ho2 N4 O14 -128(11) . . . . ?
O2 Ho2 N4 O14 164(11) . . . . ?
O11 Ho2 N4 O14 118(11) . . . . ?
O12 Ho2 N4 O14 85(11) . . . . ?
N2 Ho2 N4 O14 -51(11) . . . . ?
O13 Ho2 N4 O14 -104(11) . . . . ?
O3 Ho2 N4 O14 100(11) . . . . ?
Ho1 Ho2 N4 O14 -165(11) . . . . ?
O4 Ho2 N4 O13 125.2(6) . . . . ?
O5 Ho2 N4 O13 -24.7(6) . . . . ?
O2 Ho2 N4 O13 -91.9(6) . . . . ?
O11 Ho2 N4 O13 -138.1(14) . . . . ?
O12 Ho2 N4 O13 -171.6(9) . . . . ?
N2 Ho2 N4 O13 53.1(6) . . . . ?
O3 Ho2 N4 O13 -156.5(6) . . . . ?
Ho1 Ho2 N4 O13 -61.3(6) . . . . ?
O4 Ho2 N4 O12 -63.3(6) . . . . ?
O5 Ho2 N4 O12 146.8(5) . . . . ?
O2 Ho2 N4 O12 79.6(5) . . . . ?
O11 Ho2 N4 O12 33.4(17) . . . . ?
N2 Ho2 N4 O12 -135.3(6) . . . . ?
O13 Ho2 N4 O12 171.6(9) . . . . ?
O3 Ho2 N4 O12 15.0(6) . . . . ?
Ho1 Ho2 N4 O12 110.3(5) . . . . ?
O5 Ho2 O4 C20 38.8(12) . . . . ?
O2 Ho2 O4 C20 175.8(9) . . . . ?
O11 Ho2 O4 C20 97.3(11) . . . . ?
O12 Ho2 O4 C20 -114.9(11) . . . . ?
N2 Ho2 O4 C20 -4.0(11) . . . . ?
O13 Ho2 O4 C20 -69.3(11) . . . . ?
O3 Ho2 O4 C20 172.4(11) . . . . ?
N4 Ho2 O4 C20 -91.8(11) . . . . ?
Ho1 Ho2 O4 C20 105.9(10) . . . . ?
C8 C3 C4 C5 -2.3(13) . . . . ?
C2 C3 C4 C5 178.0(9) . . . . ?
O4 Ho2 O5 C33 -8.0(8) . . . . ?
O2 Ho2 O5 C33 -162.1(7) . . . . ?
O11 Ho2 O5 C33 -68.6(7) . . . . ?
O12 Ho2 O5 C33 137.8(6) . . . . ?
N2 Ho2 O5 C33 33.3(6) . . . . ?
O13 Ho2 O5 C33 109.4(7) . . . . ?
O3 Ho2 O5 C33 -126.6(6) . . . . ?
N4 Ho2 O5 C33 120.0(6) . . . . ?
Ho1 Ho2 O5 C33 -153.3(8) . . . . ?
O4 Ho2 O5 Ho1 145.3(3) . . . . ?
O2 Ho2 O5 Ho1 -8.8(2) . . . . ?
O11 Ho2 O5 Ho1 84.7(3) . . . . ?
O12 Ho2 O5 Ho1 -68.9(4) . . . . ?
N2 Ho2 O5 Ho1 -173.4(3) . . . . ?
O13 Ho2 O5 Ho1 -97.3(3) . . . . ?
O3 Ho2 O5 Ho1 26.7(3) . . . . ?
N4 Ho2 O5 Ho1 -86.7(3) . . . . ?
O1 Ho1 O5 C33 0.4(8) . . . . ?
O2 Ho1 O5 C33 163.4(6) . . . . ?
N1 Ho1 O5 C33 -169.1(5) . . . . ?
O8 Ho1 O5 C33 -108.4(6) . . . . ?
O9 Ho1 O5 C33 -55.6(6) . . . . ?
O7 Ho1 O5 C33 86.0(6) . . . . ?
O6 Ho1 O5 C33 21.4(6) . . . . ?
N3 Ho1 O5 C33 -81.8(6) . . . . ?
Ho2 Ho1 O5 C33 154.5(7) . . . . ?
O1 Ho1 O5 Ho2 -154.1(3) . . . . ?
O2 Ho1 O5 Ho2 8.9(2) . . . . ?
N1 Ho1 O5 Ho2 36.4(5) . . . . ?
O8 Ho1 O5 Ho2 97.1(3) . . . . ?
O9 Ho1 O5 Ho2 149.9(3) . . . . ?
O7 Ho1 O5 Ho2 -68.5(3) . . . . ?
O6 Ho1 O5 Ho2 -133.1(3) . . . . ?
N3 Ho1 O5 Ho2 123.7(3) . . . . ?
C3 C4 C5 C6 0.5(15) . . . . ?
O1 Ho1 O6 C34 147.7(7) . . . . ?
O2 Ho1 O6 C34 -62.2(7) . . . . ?
O5 Ho1 O6 C34 -19.2(6) . . . . ?
N1 Ho1 O6 C34 173.1(5) . . . . ?
O8 Ho1 O6 C34 47.5(7) . . . . ?
O9 Ho1 O6 C34 65.9(6) . . . . ?
O7 Ho1 O6 C34 -120.4(7) . . . . ?
N3 Ho1 O6 C34 57.7(7) . . . . ?
Ho2 Ho1 O6 C34 -44.1(6) . . . . ?
O1 Ho1 O6 C38 -23.4(9) . . . . ?
O2 Ho1 O6 C38 126.7(9) . . . . ?
O5 Ho1 O6 C38 169.7(10) . . . . ?
N1 Ho1 O6 C38 2.0(12) . . . . ?
O8 Ho1 O6 C38 -123.6(9) . . . . ?
O9 Ho1 O6 C38 -105.2(9) . . . . ?
O7 Ho1 O6 C38 68.5(10) . . . . ?
N3 Ho1 O6 C38 -113.4(9) . . . . ?
Ho2 Ho1 O6 C38 144.8(9) . . . . ?
C4 C5 C6 C7 0.9(16) . . . . ?
C5 C6 C7 C8 -0.4(16) . . . . ?
O1 Ho1 O7 C41 -83.2(10) . . . . ?
O2 Ho1 O7 C41 65.5(9) . . . . ?
O5 Ho1 O7 C41 135.0(9) . . . . ?
N1 Ho1 O7 C41 -9.8(10) . . . . ?
O8 Ho1 O7 C41 61.3(19) . . . . ?
O9 Ho1 O7 C41 -152.5(8) . . . . ?
O6 Ho1 O7 C41 -161.9(10) . . . . ?
N3 Ho1 O7 C41 -169.6(10) . . . . ?
Ho2 Ho1 O7 C41 101.8(9) . . . . ?
O10 N3 O8 Ho1 179.1(8) . . . . ?
O9 N3 O8 Ho1 -0.9(9) . . . . ?
O1 Ho1 O8 N3 -62.9(6) . . . . ?
O2 Ho1 O8 N3 149.8(5) . . . . ?
O5 Ho1 O8 N3 79.7(5) . . . . ?
N1 Ho1 O8 N3 -132.2(6) . . . . ?
O9 Ho1 O8 N3 0.5(5) . . . . ?
O7 Ho1 O8 N3 153.9(12) . . . . ?
O6 Ho1 O8 N3 22.9(6) . . . . ?
Ho2 Ho1 O8 N3 114.6(5) . . . . ?
C6 C7 C8 C9 179.3(9) . . . . ?
C6 C7 C8 C3 -1.4(14) . . . . ?
C4 C3 C8 C9 -178.0(8) . . . . ?
C2 C3 C8 C9 1.8(11) . . . . ?
C4 C3 C8 C7 2.7(12) . . . . ?
C2 C3 C8 C7 -177.5(8) . . . . ?
O10 N3 O9 Ho1 -179.1(9) . . . . ?
O8 N3 O9 Ho1 0.9(8) . . . . ?
O1 Ho1 O9 N3 117.7(6) . . . . ?
O2 Ho1 O9 N3 -42.8(6) . . . . ?
O5 Ho1 O9 N3 -93.8(5) . . . . ?
N1 Ho1 O9 N3 50.3(6) . . . . ?
O8 Ho1 O9 N3 -0.5(5) . . . . ?
O7 Ho1 O9 N3 -170.2(6) . . . . ?
O6 Ho1 O9 N3 -161.2(6) . . . . ?
Ho2 Ho1 O9 N3 -76.0(5) . . . . ?
C7 C8 C9 C10 179.4(9) . . . . ?
C3 C8 C9 C10 0.1(13) . . . . ?
C8 C9 C10 C1 -5.2(14) . . . . ?
O1 C1 C10 C9 -173.0(9) . . . . ?
C2 C1 C10 C9 8.4(14) . . . . ?
C12 N1 C11 C2 179.6(7) . . . . ?
Ho1 N1 C11 C2 1.1(12) . . . . ?
C1 C2 C11 N1 -8.8(13) . . . . ?
C3 C2 C11 N1 175.4(8) . . . . ?
O4 Ho2 O11 C39 -7.7(12) . . . . ?
O5 Ho2 O11 C39 138.7(13) . . . . ?
O2 Ho2 O11 C39 -151.6(12) . . . . ?
O12 Ho2 O11 C39 -80.0(13) . . . . ?
N2 Ho2 O11 C39 63.0(13) . . . . ?
O13 Ho2 O11 C39 132.9(13) . . . . ?
O3 Ho2 O11 C39 -86.6(12) . . . . ?
N4 Ho2 O11 C39 -105.6(17) . . . . ?
Ho1 Ho2 O11 C39 175.4(13) . . . . ?
O14 N4 O12 Ho2 -175.5(7) . . . . ?
O13 N4 O12 Ho2 7.9(8) . . . . ?
O4 Ho2 O12 N4 117.5(5) . . . . ?
O5 Ho2 O12 N4 -41.7(6) . . . . ?
O2 Ho2 O12 N4 -97.2(5) . . . . ?
O11 Ho2 O12 N4 -171.0(5) . . . . ?
N2 Ho2 O12 N4 47.8(6) . . . . ?
O13 Ho2 O12 N4 -4.7(5) . . . . ?
O3 Ho2 O12 N4 -164.3(6) . . . . ?
Ho1 Ho2 O12 N4 -77.0(5) . . . . ?
C11 N1 C12 C13 107.9(8) . . . . ?
Ho1 N1 C12 C13 -73.5(7) . . . . ?
O14 N4 O13 Ho2 175.6(7) . . . . ?
O12 N4 O13 Ho2 -7.8(8) . . . . ?
O4 Ho2 O13 N4 -60.7(6) . . . . ?
O5 Ho2 O13 N4 156.3(6) . . . . ?
O2 Ho2 O13 N4 86.2(6) . . . . ?
O11 Ho2 O13 N4 162.0(7) . . . . ?
O12 Ho2 O13 N4 4.7(5) . . . . ?
N2 Ho2 O13 N4 -124.2(6) . . . . ?
O3 Ho2 O13 N4 27.4(7) . . . . ?
Ho1 Ho2 O13 N4 121.0(6) . . . . ?
N1 C12 C13 C14 64.6(9) . . . . ?
N1 C12 C13 C18 -117.0(9) . . . . ?
C18 C13 C14 O2 177.5(8) . . . . ?
C12 C13 C14 O2 -4.1(12) . . . . ?
C18 C13 C14 C15 0.6(12) . . . . ?
C12 C13 C14 C15 179.0(7) . . . . ?
Ho1 O2 C14 C13 -42.4(11) . . . . ?
Ho2 O2 C14 C13 156.1(6) . . . . ?
Ho1 O2 C14 C15 134.6(6) . . . . ?
Ho2 O2 C14 C15 -26.9(9) . . . . ?
C19 O3 C15 C16 15.8(12) . . . . ?
Ho2 O3 C15 C16 -162.6(7) . . . . ?
C19 O3 C15 C14 -166.2(8) . . . . ?
Ho2 O3 C15 C14 15.5(8) . . . . ?
C13 C14 C15 C16 0.9(12) . . . . ?
O2 C14 C15 C16 -176.2(7) . . . . ?
C13 C14 C15 O3 -177.3(7) . . . . ?
O2 C14 C15 O3 5.7(10) . . . . ?
O3 C15 C16 C17 175.8(9) . . . . ?
C14 C15 C16 C17 -2.2(13) . . . . ?
C15 C16 C17 C18 2.0(15) . . . . ?
C16 C17 C18 C13 -0.5(16) . . . . ?
C14 C13 C18 C17 -0.8(14) . . . . ?
C12 C13 C18 C17 -179.2(9) . . . . ?
Ho2 O4 C20 C21 8.6(17) . . . . ?
Ho2 O4 C20 C29 -168.8(8) . . . . ?
O4 C20 C21 C30 -5.0(14) . . . . ?
C29 C20 C21 C30 172.4(9) . . . . ?
O4 C20 C21 C22 178.4(8) . . . . ?
C29 C20 C21 C22 -4.3(13) . . . . ?
C20 C21 C22 C23 -175.3(9) . . . . ?
C30 C21 C22 C23 8.0(13) . . . . ?
C20 C21 C22 C27 5.3(12) . . . . ?
C30 C21 C22 C27 -171.4(8) . . . . ?
C27 C22 C23 C24 2.1(15) . . . . ?
C21 C22 C23 C24 -177.3(10) . . . . ?
C22 C23 C24 C25 -2.1(17) . . . . ?
C23 C24 C25 C26 0.8(17) . . . . ?
C24 C25 C26 C27 0.3(16) . . . . ?
C25 C26 C27 C28 -178.4(10) . . . . ?
C25 C26 C27 C22 -0.2(14) . . . . ?
C23 C22 C27 C28 177.3(9) . . . . ?
C21 C22 C27 C28 -3.4(13) . . . . ?
C23 C22 C27 C26 -1.0(13) . . . . ?
C21 C22 C27 C26 178.4(8) . . . . ?
C26 C27 C28 C29 178.6(10) . . . . ?
C22 C27 C28 C29 0.4(15) . . . . ?
C27 C28 C29 C20 0.7(16) . . . . ?
O4 C20 C29 C28 178.7(9) . . . . ?
C21 C20 C29 C28 1.3(15) . . . . ?
C31 N2 C30 C21 -175.8(8) . . . . ?
Ho2 N2 C30 C21 6.6(14) . . . . ?
C20 C21 C30 N2 -2.0(14) . . . . ?
C22 C21 C30 N2 174.7(9) . . . . ?
C30 N2 C31 C32 109.7(9) . . . . ?
Ho2 N2 C31 C32 -72.3(7) . . . . ?
N2 C31 C32 C33 67.5(10) . . . . ?
N2 C31 C32 C37 -111.5(10) . . . . ?
Ho2 O5 C33 C34 128.2(7) . . . . ?
Ho1 O5 C33 C34 -22.3(10) . . . . ?
Ho2 O5 C33 C32 -52.5(10) . . . . ?
Ho1 O5 C33 C32 157.0(6) . . . . ?
C37 C32 C33 O5 178.0(8) . . . . ?
C31 C32 C33 O5 -1.0(13) . . . . ?
C37 C32 C33 C34 -2.7(13) . . . . ?
C31 C32 C33 C34 178.2(8) . . . . ?
O5 C33 C34 C35 -176.4(10) . . . . ?
C32 C33 C34 C35 4.3(15) . . . . ?
O5 C33 C34 O6 2.6(12) . . . . ?
C32 C33 C34 O6 -176.7(8) . . . . ?
C38 O6 C34 C35 6.8(16) . . . . ?
Ho1 O6 C34 C35 -165.1(10) . . . . ?
C38 O6 C34 C33 -172.2(10) . . . . ?
Ho1 O6 C34 C33 15.9(10) . . . . ?
C33 C34 C35 C36 -3.9(19) . . . . ?
O6 C34 C35 C36 177.2(11) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 C32 0(2) . . . . ?
C33 C32 C37 C36 0.8(16) . . . . ?
C31 C32 C37 C36 179.8(11) . . . . ?
Ho2 O11 C39 C40 -150.9(13) . . . . ?
Ho1 O7 C41 C42 -140.2(8) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.28 2.727(12) 112.7 .
O11 H11A O7 0.85 1.97 2.795(13) 164.5 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.322
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lq3cs
_database_code_depnum_ccdc_archive 'CCDC 1481005'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H89 Er4 N9 O28'
_chemical_formula_sum            'C89 H89 Er4 N9 O28'
_chemical_formula_weight         2401.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.721(2)
_cell_length_b                   13.221(3)
_cell_length_c                   15.494(3)
_cell_angle_alpha                90.38(3)
_cell_angle_beta                 101.09(3)
_cell_angle_gamma                111.08(3)
_cell_volume                     2190.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21568
_cell_measurement_theta_min      0.991
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21568
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8022
_reflns_number_gt                6179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. During the refinement,
 Thermal motion of C43 and C44,C45 and C46, C41 and O7, C39 and C40 are 
 restrained by 'delu'and 'simu'.DFIX restraint was used for reasoned band 
 distance O7 and H7a, O11 and H11a, C41 and C42, C42 and H42b, C42 and H41a.
 DANG restraint was used for reasoned band distance H7a and C41, H11a and C39,
 H7a and Er1,H11a and Er2, C42 and O7.EADP restraint was used for C43 and N5,
 C41 and C42.Hydrogen atoms
 were placed in idealized positions and
 updated with each cycle of 
refinement.
;

_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)+(0.1338P)²+5.0743P] 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         7951
_refine_ls_number_parameters     590
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.68067(4) 0.37096(4) 0.29580(3) 0.03871(19) Uani 1 1 d D A -1
N1 N 0.6186(8) 0.3146(7) 0.4311(6) 0.041(2) Uani 1 1 d . A -1
C1 C 0.7034(11) 0.1473(10) 0.3703(8) 0.050(3) Uani 1 1 d . A -1
O1 O 0.6944(9) 0.2130(7) 0.3094(6) 0.064(2) Uani 1 1 d . A -1
Er2 Er 0.75553(4) 0.66983(4) 0.27405(3) 0.03711(19) Uani 1 1 d D A -1
O2 O 0.7076(7) 0.5328(6) 0.3668(4) 0.0390(16) Uani 1 1 d . A -1
N2 N 0.7143(8) 0.7153(7) 0.1225(6) 0.044(2) Uani 1 1 d . A -1
C2 C 0.6716(9) 0.1507(9) 0.4522(8) 0.044(3) Uani 1 1 d . A -1
N3 N 0.4371(9) 0.2813(9) 0.1903(7) 0.056(3) Uani 1 1 d . A -1
O3 O 0.8763(7) 0.7234(6) 0.4298(5) 0.0454(18) Uani 1 1 d . A -1
C3 C 0.6752(10) 0.0684(8) 0.5128(8) 0.047(3) Uani 1 1 d . A -1
N4 N 0.5350(10) 0.6981(9) 0.2988(7) 0.055(3) Uani 1 1 d . A -1
O4 O 0.8651(8) 0.8397(6) 0.2705(5) 0.055(2) Uani 1 1 d . A -1
C4 C 0.6457(11) 0.0650(10) 0.5940(9) 0.055(3) Uani 1 1 d . A -1
H4 H 0.6222 0.1198 0.6135 0.066 Uiso 1 1 calc R A -1
O5 O 0.6966(7) 0.5039(6) 0.1975(5) 0.0424(17) Uani 1 1 d . A -1
C5 C 0.6492(14) -0.0172(11) 0.6490(9) 0.068(4) Uani 1 1 d . A -1
H5 H 0.6277 -0.0176 0.7038 0.082 Uiso 1 1 calc R A -1
O6 O 0.8007(8) 0.3627(8) 0.1815(6) 0.063(2) Uani 1 1 d . A -1
C6 C 0.6851(12) -0.0981(11) 0.6206(9) 0.060(3) Uani 1 1 d . A -1
H6 H 0.6852 -0.1543 0.6563 0.072 Uiso 1 1 calc R A -1
C7 C 0.7196(12) -0.0979(10) 0.5432(9) 0.060(4) Uani 1 1 d . A -1
H7 H 0.7453 -0.1528 0.5267 0.072 Uiso 1 1 calc R A -1
O7 O 0.90820(18) 0.4431(11) 0.3538(8) 0.122(5) Uani 1 1 d DU A -1
H7A H 0.9422 0.4368 0.3115 0.146 Uiso 1 1 d RD A -1
O8 O 0.4596(8) 0.3387(8) 0.2619(6) 0.057(2) Uani 1 1 d . A -1
C8 C 0.7176(10) -0.0148(8) 0.4857(8) 0.045(3) Uani 1 1 d . A -1
O9 O 0.5271(9) 0.2684(7) 0.1665(6) 0.063(2) Uani 1 1 d . A -1
C9 C 0.7559(12) -0.0118(10) 0.4066(9) 0.059(3) Uani 1 1 d . A -1
H9 H 0.7851 -0.0647 0.3910 0.071 Uiso 1 1 calc R A -1
C10 C 0.7523(12) 0.0657(9) 0.3513(8) 0.052(3) Uani 1 1 d . A -1
H10 H 0.7821 0.0667 0.2998 0.063 Uiso 1 1 calc R A -1
O10 O 0.3306(9) 0.2407(10) 0.1487(7) 0.096(4) Uani 1 1 d . A -1
C11 C 0.6237(10) 0.2311(8) 0.4747(8) 0.043(3) Uani 1 1 d . A -1
H11 H 0.5927 0.2229 0.5262 0.052 Uiso 1 1 calc R A -1
O11 O 0.9481(6) 0.6454(7) 0.2772(7) 0.075(3) Uani 1 1 d D A -1
H11A H 0.9495 0.5864 0.2985 0.090 Uiso 1 1 d RD A -1
O12 O 0.6367(8) 0.7349(8) 0.3533(6) 0.063(2) Uani 1 1 d . A -1
C12 C 0.5631(10) 0.3828(8) 0.4729(7) 0.039(2) Uani 1 1 d . A -1
H12A H 0.5238 0.3453 0.5192 0.047 Uiso 1 1 calc R A -1
H12B H 0.5000 0.3962 0.4292 0.047 Uiso 1 1 calc R A -1
O13 O 0.5312(8) 0.6348(9) 0.2365(6) 0.066(3) Uani 1 1 d . A -1
C13 C 0.6681(10) 0.4907(8) 0.5116(7) 0.040(2) Uani 1 1 d . A -1
C14 C 0.7315(10) 0.5581(8) 0.4560(7) 0.037(2) Uani 1 1 d . A -1
O14 O 0.4418(10) 0.7129(9) 0.3086(8) 0.085(3) Uani 1 1 d . A -1
C15 C 0.8243(10) 0.6581(9) 0.4921(7) 0.043(3) Uani 1 1 d . A -1
C16 C 0.8546(12) 0.6851(9) 0.5831(7) 0.048(3) Uani 1 1 d . A -1
H16 H 0.9194 0.7495 0.6077 0.058 Uiso 1 1 calc R A -1
C17 C 0.7890(14) 0.6172(11) 0.6338(8) 0.066(4) Uani 1 1 d . A -1
H17 H 0.8068 0.6374 0.6940 0.080 Uiso 1 1 calc R A -1
C18 C 0.6963(13) 0.5186(10) 0.6023(8) 0.052(3) Uani 1 1 d . A -1
H18 H 0.6538 0.4721 0.6401 0.063 Uiso 1 1 calc R A -1
C19 C 0.9912(11) 0.8161(10) 0.4586(9) 0.062(4) Uani 1 1 d . A -1
H19A H 1.0191 0.8182 0.5213 0.093 Uiso 1 1 calc R A -1
H19B H 0.9768 0.8817 0.4443 0.093 Uiso 1 1 calc R A -1
H19C H 1.0539 0.8101 0.4294 0.093 Uiso 1 1 calc R A -1
C20 C 0.9003(10) 0.9179(9) 0.2205(8) 0.046(3) Uani 1 1 d . A -1
C21 C 0.8452(10) 0.9119(8) 0.1291(8) 0.044(3) Uani 1 1 d . A -1
C22 C 0.8819(11) 1.0019(9) 0.0800(8) 0.048(3) Uani 1 1 d . A -1
C23 C 0.8295(13) 1.0071(10) -0.0111(9) 0.055(3) Uani 1 1 d . A -1
H23 H 0.7621 0.9473 -0.0406 0.067 Uiso 1 1 calc R A -1
C24 C 0.8732(14) 1.0930(11) -0.0544(11) 0.067(4) Uani 1 1 d . A -1
H24 H 0.8351 1.0914 -0.1131 0.080 Uiso 1 1 calc R A -1
C25 C 0.9730(13) 1.1856(10) -0.0167(10) 0.060(3) Uani 1 1 d . A -1
H25 H 1.0022 1.2455 -0.0487 0.072 Uiso 1 1 calc R A -1
C26 C 1.0269(12) 1.1853(11) 0.0695(10) 0.061(3) Uani 1 1 d . A -1
H26 H 1.0954 1.2462 0.0959 0.074 Uiso 1 1 calc R A -1
C27 C 0.9845(11) 1.0986(9) 0.1192(8) 0.048(3) Uani 1 1 d . A -1
C28 C 1.0418(12) 1.1008(10) 0.2073(10) 0.061(3) Uani 1 1 d . A -1
H28 H 1.1121 1.1610 0.2326 0.073 Uiso 1 1 calc R A -1
C29 C 0.9973(13) 1.0173(10) 0.2567(9) 0.058(3) Uani 1 1 d . A -1
H29 H 1.0318 1.0255 0.3169 0.070 Uiso 1 1 calc R A -1
C30 C 0.7557(10) 0.8073(9) 0.0893(8) 0.042(2) Uani 1 1 d . A -1
H30 H 0.7224 0.8063 0.0296 0.051 Uiso 1 1 calc R A -1
C31 C 0.6251(11) 0.6218(10) 0.0602(8) 0.052(3) Uani 1 1 d . A -1
H31A H 0.5991 0.6477 0.0042 0.062 Uiso 1 1 calc R A -1
H31B H 0.5515 0.5853 0.0841 0.062 Uiso 1 1 calc R A -1
C32 C 0.6883(11) 0.5440(9) 0.0467(7) 0.049(3) Uani 1 1 d . A -1
C33 C 0.7186(11) 0.4916(9) 0.1174(8) 0.045(3) Uani 1 1 d . A -1
C34 C 0.7797(12) 0.4158(10) 0.1060(9) 0.054(3) Uani 1 1 d . A -1
C35 C 0.8060(15) 0.3990(12) 0.0261(11) 0.076(5) Uani 1 1 d . A -1
H35 H 0.8411 0.3477 0.0179 0.091 Uiso 1 1 calc R A -1
C36 C 0.780(2) 0.4587(13) -0.0420(11) 0.098(6) Uani 1 1 d . A -1
H36 H 0.8038 0.4510 -0.0948 0.118 Uiso 1 1 calc R A -1
C37 C 0.7199(13) 0.5290(12) -0.0348(8) 0.062(3) Uani 1 1 d . A -1
H37 H 0.7002 0.5663 -0.0826 0.074 Uiso 1 1 calc R A -1
C38 C 0.8739(18) 0.2986(13) 0.1799(11) 0.083(5) Uani 1 1 d . A -1
H38A H 0.8497 0.2579 0.1235 0.124 Uiso 1 1 calc R A -1
H38B H 0.8612 0.2492 0.2255 0.124 Uiso 1 1 calc R A -1
H38C H 0.9605 0.3448 0.1897 0.124 Uiso 1 1 calc R A -1
C39 C 1.0684(19) 0.7258(12) 0.2655(19) 0.145(6) Uani 1 1 d DU A -1
H39A H 1.0539 0.7760 0.2233 0.174 Uiso 1 1 calc R A -1
H39B H 1.1150 0.7671 0.3213 0.174 Uiso 1 1 calc R A -1
C40 C 1.136(2) 0.671(2) 0.2350(19) 0.145(6) Uani 1 1 d U A -1
H40A H 1.2154 0.7223 0.2280 0.218 Uiso 1 1 calc R A -1
H40B H 1.0904 0.6314 0.1792 0.218 Uiso 1 1 calc R A -1
H40C H 1.1497 0.6209 0.2768 0.218 Uiso 1 1 calc R A -1
C41 C 0.9474(14) 0.4540(14) 0.4413(8) 0.132(5) Uani 1 1 d DU A -1
H41A H 0.9730 0.3944 0.4610 0.158 Uiso 1 1 calc RD A -1
H41B H 0.8813 0.4547 0.4703 0.158 Uiso 1 1 calc RD A -1
C42 C 1.0570(13) 0.5609(15) 0.4623(12) 0.132(5) Uani 1 1 d D A -1
H42A H 1.0926 0.5704 0.5244 0.198 Uiso 1 1 calc R A -1
H42B H 1.0291 0.6194 0.4460 0.198 Uiso 1 1 calc RD A -1
H42C H 1.1190 0.5609 0.4299 0.198 Uiso 1 1 calc R A -1
N5 N 0.5375(18) 0.0160(10) 0.1587(8) 0.070(4) Uani 0.50 1 d PG B -1
C43 C 0.5279(19) 0.0344(10) 0.0699(9) 0.070(4) Uani 0.50 1 d PGU B -1
H43 H 0.5507 0.1052 0.0530 0.084 Uiso 0.50 1 calc PR B -1
C44 C 0.484(2) -0.0529(13) 0.0063(7) 0.070(6) Uani 0.50 1 d PGU B -1
H44 H 0.4780 -0.0405 -0.0532 0.084 Uiso 0.50 1 calc PR B -1
C45 C 0.4504(18) -0.1586(11) 0.0315(8) 0.063(6) Uani 0.50 1 d PGU B -1
H45 H 0.4212 -0.2170 -0.0111 0.076 Uiso 0.50 1 calc PR B -1
C46 C 0.4600(17) -0.1770(9) 0.1204(10) 0.057(5) Uani 0.50 1 d PGU B -1
H46 H 0.4373 -0.2478 0.1372 0.068 Uiso 0.50 1 calc PR B -1
C47 C 0.5036(17) -0.0897(11) 0.1840(7) 0.051(6) Uani 0.50 1 d PG B -1
H47 H 0.5100 -0.1021 0.2434 0.062 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.161(9) . ?
Er1 O2 2.289(7) . ?
Er1 O5 2.314(8) . ?
Er1 N1 2.386(9) . ?
Er1 O8 2.419(8) . ?
Er1 O9 2.432(8) . ?
Er1 O7 2.463(4) . ?
Er1 O6 2.489(8) . ?
Er1 N3 2.824(10) . ?
Er1 Er2 3.7596(11) . ?
N1 C11 1.313(14) . ?
N1 C12 1.493(13) . ?
C1 O1 1.300(14) . ?
C1 C2 1.395(17) . ?
C1 C10 1.444(16) . ?
Er2 O4 2.156(8) . ?
Er2 O5 2.292(7) . ?
Er2 O2 2.297(7) . ?
Er2 O11 2.384(3) . ?
Er2 O12 2.386(9) . ?
Er2 N2 2.429(10) . ?
Er2 O13 2.449(8) . ?
Er2 O3 2.504(7) . ?
Er2 N4 2.836(10) . ?
O2 C14 1.370(12) . ?
N2 C30 1.289(14) . ?
N2 C31 1.488(13) . ?
C2 C11 1.436(16) . ?
C2 C3 1.449(16) . ?
N3 O10 1.210(13) . ?
N3 O9 1.248(14) . ?
N3 O8 1.268(14) . ?
O3 C15 1.380(13) . ?
O3 C19 1.446(13) . ?
C3 C4 1.366(18) . ?
C3 C8 1.449(16) . ?
N4 O14 1.214(13) . ?
N4 O12 1.249(13) . ?
N4 O13 1.257(14) . ?
O4 C20 1.291(14) . ?
C4 C5 1.393(17) . ?
C4 H4 0.9300 . ?
O5 C33 1.336(13) . ?
C5 C6 1.38(2) . ?
C5 H5 0.9300 . ?
O6 C34 1.395(15) . ?
O6 C38 1.410(15) . ?
C6 C7 1.338(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(16) . ?
C7 H7 0.9300 . ?
O7 C41 1.335(5) . ?
O7 H7A 0.8476 . ?
C8 C9 1.380(18) . ?
C9 C10 1.346(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.474(9) . ?
O11 H11A 0.8536 . ?
C12 C13 1.534(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.366(15) . ?
C13 C18 1.396(15) . ?
C14 C15 1.403(15) . ?
C15 C16 1.398(15) . ?
C16 C17 1.326(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C29 1.416(16) . ?
C20 C21 1.427(17) . ?
C21 C22 1.397(15) . ?
C21 C30 1.445(15) . ?
C22 C27 1.432(16) . ?
C22 C23 1.440(18) . ?
C23 C24 1.313(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.36(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(18) . ?
C28 C29 1.352(18) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.502(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.358(17) . ?
C32 C37 1.415(17) . ?
C33 C34 1.452(17) . ?
C34 C35 1.367(18) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.39(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.5099(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 O2 146.2(3) . . ?
O1 Er1 O5 141.5(3) . . ?
O2 Er1 O5 69.4(2) . . ?
O1 Er1 N1 74.6(3) . . ?
O2 Er1 N1 78.1(3) . . ?
O5 Er1 N1 143.7(3) . . ?
O1 Er1 O8 106.0(4) . . ?
O2 Er1 O8 86.7(3) . . ?
O5 Er1 O8 84.9(3) . . ?
N1 Er1 O8 77.3(3) . . ?
O1 Er1 O9 79.5(3) . . ?
O2 Er1 O9 130.2(3) . . ?
O5 Er1 O9 78.6(3) . . ?
N1 Er1 O9 113.0(3) . . ?
O8 Er1 O9 52.7(3) . . ?
O1 Er1 O7 85.1(4) . . ?
O2 Er1 O7 79.0(3) . . ?
O5 Er1 O7 92.0(4) . . ?
N1 Er1 O7 97.5(4) . . ?
O8 Er1 O7 165.5(4) . . ?
O9 Er1 O7 140.4(3) . . ?
O1 Er1 O6 78.0(3) . . ?
O2 Er1 O6 121.4(3) . . ?
O5 Er1 O6 65.6(3) . . ?
N1 Er1 O6 149.7(3) . . ?
O8 Er1 O6 123.2(3) . . ?
O9 Er1 O6 73.8(3) . . ?
O7 Er1 O6 67.4(3) . . ?
O1 Er1 N3 92.5(4) . . ?
O2 Er1 N3 109.6(3) . . ?
O5 Er1 N3 81.3(3) . . ?
N1 Er1 N3 95.2(3) . . ?
O8 Er1 N3 26.6(3) . . ?
O9 Er1 N3 26.1(3) . . ?
O7 Er1 N3 166.0(4) . . ?
O6 Er1 N3 98.6(3) . . ?
O1 Er1 Er2 163.5(3) . . ?
O2 Er1 Er2 35.01(18) . . ?
O5 Er1 Er2 35.09(17) . . ?
N1 Er1 Er2 112.8(2) . . ?
O8 Er1 Er2 90.2(2) . . ?
O9 Er1 Er2 109.2(2) . . ?
O7 Er1 Er2 79.3(3) . . ?
O6 Er1 Er2 90.8(2) . . ?
N3 Er1 Er2 101.3(2) . . ?
C11 N1 C12 114.0(9) . . ?
C11 N1 Er1 130.0(7) . . ?
C12 N1 Er1 116.0(6) . . ?
O1 C1 C2 125.3(11) . . ?
O1 C1 C10 116.8(11) . . ?
C2 C1 C10 117.9(11) . . ?
C1 O1 Er1 139.6(7) . . ?
O4 Er2 O5 141.6(3) . . ?
O4 Er2 O2 143.1(3) . . ?
O5 Er2 O2 69.6(3) . . ?
O4 Er2 O11 84.3(3) . . ?
O5 Er2 O11 76.1(3) . . ?
O2 Er2 O11 88.1(3) . . ?
O4 Er2 O12 84.8(3) . . ?
O5 Er2 O12 128.4(3) . . ?
O2 Er2 O12 81.8(3) . . ?
O11 Er2 O12 146.4(3) . . ?
O4 Er2 N2 72.4(3) . . ?
O5 Er2 N2 78.4(3) . . ?
O2 Er2 N2 144.5(3) . . ?
O11 Er2 N2 99.2(3) . . ?
O12 Er2 N2 107.6(3) . . ?
O4 Er2 O13 111.3(4) . . ?
O5 Er2 O13 83.4(3) . . ?
O2 Er2 O13 86.6(3) . . ?
O11 Er2 O13 159.4(3) . . ?
O12 Er2 O13 51.9(3) . . ?
N2 Er2 O13 74.4(3) . . ?
O4 Er2 O3 77.3(3) . . ?
O5 Er2 O3 126.5(3) . . ?
O2 Er2 O3 65.9(2) . . ?
O11 Er2 O3 74.3(3) . . ?
O12 Er2 O3 72.4(3) . . ?
N2 Er2 O3 149.6(3) . . ?
O13 Er2 O3 121.0(3) . . ?
O4 Er2 N4 96.7(3) . . ?
O5 Er2 N4 107.6(3) . . ?
O2 Er2 N4 85.8(3) . . ?
O11 Er2 N4 171.2(3) . . ?
O12 Er2 N4 25.9(3) . . ?
N2 Er2 N4 89.4(3) . . ?
O13 Er2 N4 26.2(3) . . ?
O3 Er2 N4 97.4(3) . . ?
O4 Er2 Er1 159.3(2) . . ?
O5 Er2 Er1 35.47(19) . . ?
O2 Er2 Er1 34.86(17) . . ?
O11 Er2 Er1 75.3(2) . . ?
O12 Er2 Er1 110.5(2) . . ?
N2 Er2 Er1 113.7(2) . . ?
O13 Er2 Er1 89.3(3) . . ?
O3 Er2 Er1 93.74(18) . . ?
N4 Er2 Er1 103.0(2) . . ?
C14 O2 Er1 127.4(6) . . ?
C14 O2 Er2 119.7(6) . . ?
Er1 O2 Er2 110.1(3) . . ?
C30 N2 C31 116.3(10) . . ?
C30 N2 Er2 129.8(7) . . ?
C31 N2 Er2 113.9(7) . . ?
C1 C2 C11 120.1(11) . . ?
C1 C2 C3 121.1(11) . . ?
C11 C2 C3 118.6(11) . . ?
O10 N3 O9 122.9(13) . . ?
O10 N3 O8 119.4(12) . . ?
O9 N3 O8 117.7(9) . . ?
O10 N3 Er1 176.8(10) . . ?
O9 N3 Er1 59.1(5) . . ?
O8 N3 Er1 58.6(5) . . ?
C15 O3 C19 118.9(9) . . ?
C15 O3 Er2 115.3(6) . . ?
C19 O3 Er2 125.8(7) . . ?
C4 C3 C2 125.3(11) . . ?
C4 C3 C8 117.7(11) . . ?
C2 C3 C8 117.0(11) . . ?
O14 N4 O12 123.2(12) . . ?
O14 N4 O13 121.0(12) . . ?
O12 N4 O13 115.4(9) . . ?
O14 N4 Er2 178.3(9) . . ?
O12 N4 Er2 56.5(5) . . ?
O13 N4 Er2 59.5(5) . . ?
C20 O4 Er2 145.4(7) . . ?
C3 C4 C5 122.8(13) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C33 O5 Er2 123.5(7) . . ?
C33 O5 Er1 121.9(7) . . ?
Er2 O5 Er1 109.4(3) . . ?
C6 C5 C4 118.7(14) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C34 O6 C38 116.7(10) . . ?
C34 O6 Er1 116.0(7) . . ?
C38 O6 Er1 126.6(9) . . ?
C7 C6 C5 121.9(12) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.8(13) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C41 O7 Er1 117.2(7) . . ?
C41 O7 H7A 132.8 . . ?
Er1 O7 H7A 107.0 . . ?
N3 O8 Er1 94.8(7) . . ?
C9 C8 C7 121.6(12) . . ?
C9 C8 C3 120.3(10) . . ?
C7 C8 C3 118.1(12) . . ?
N3 O9 Er1 94.8(7) . . ?
C10 C9 C8 121.8(12) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C1 121.6(13) . . ?
C9 C10 H10 119.2 . . ?
C1 C10 H10 119.2 . . ?
N1 C11 C2 127.6(11) . . ?
N1 C11 H11 116.2 . . ?
C2 C11 H11 116.2 . . ?
C39 O11 Er2 128.7(8) . . ?
C39 O11 H11A 116.9 . . ?
Er2 O11 H11A 113.0 . . ?
N4 O12 Er2 97.6(7) . . ?
N1 C12 C13 108.3(8) . . ?
N1 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N4 O13 Er2 94.3(7) . . ?
C14 C13 C18 121.4(10) . . ?
C14 C13 C12 119.0(10) . . ?
C18 C13 C12 119.6(10) . . ?
C13 C14 O2 123.0(10) . . ?
C13 C14 C15 118.3(10) . . ?
O2 C14 C15 118.7(9) . . ?
O3 C15 C16 125.9(10) . . ?
O3 C15 C14 113.8(9) . . ?
C16 C15 C14 120.4(11) . . ?
C17 C16 C15 118.7(11) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 123.5(11) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C13 117.6(11) . . ?
C17 C18 H18 121.2 . . ?
C13 C18 H18 121.2 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C29 119.6(11) . . ?
O4 C20 C21 123.8(10) . . ?
C29 C20 C21 116.6(11) . . ?
C22 C21 C20 121.0(10) . . ?
C22 C21 C30 121.9(11) . . ?
C20 C21 C30 117.0(10) . . ?
C21 C22 C27 119.7(11) . . ?
C21 C22 C23 126.0(11) . . ?
C27 C22 C23 114.2(10) . . ?
C24 C23 C22 122.6(13) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 123.1(15) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 117.0(12) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 123.0(13) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 121.6(12) . . ?
C26 C27 C22 120.1(12) . . ?
C28 C27 C22 118.3(11) . . ?
C29 C28 C27 121.4(12) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C20 122.5(12) . . ?
C28 C29 H29 118.7 . . ?
C20 C29 H29 118.7 . . ?
N2 C30 C21 130.9(11) . . ?
N2 C30 H30 114.5 . . ?
C21 C30 H30 114.5 . . ?
N2 C31 C32 109.0(9) . . ?
N2 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N2 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C37 121.2(13) . . ?
C33 C32 C31 117.1(11) . . ?
C37 C32 C31 121.7(12) . . ?
O5 C33 C32 125.1(11) . . ?
O5 C33 C34 116.8(11) . . ?
C32 C33 C34 118.1(11) . . ?
C35 C34 O6 126.4(12) . . ?
C35 C34 C33 120.3(13) . . ?
O6 C34 C33 113.1(10) . . ?
C34 C35 C36 119.3(14) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 122.3(14) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C32 118.7(14) . . ?
C36 C37 H37 120.7 . . ?
C32 C37 H37 120.7 . . ?
C40 C39 O11 108.7(15) . . ?
C40 C39 H39A 109.9 . . ?
O11 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
O11 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 C42 106.1(7) . . ?
O7 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O7 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N5 C47 120.0 . . ?
C44 C43 N5 120.0 . . ?
C44 C43 H43 120.0 . . ?
N5 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
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 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 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
O1 Er1 N1 C11 8.6(9) . . . . ?
O2 Er1 N1 C11 -151.3(9) . . . . ?
O5 Er1 N1 C11 -177.9(8) . . . . ?
O8 Er1 N1 C11 119.4(9) . . . . ?
O9 Er1 N1 C11 79.8(9) . . . . ?
O7 Er1 N1 C11 -74.3(9) . . . . ?
O6 Er1 N1 C11 -17.3(12) . . . . ?
N3 Er1 N1 C11 99.7(9) . . . . ?
Er2 Er1 N1 C11 -155.8(8) . . . . ?
O1 Er1 N1 C12 -170.2(7) . . . . ?
O2 Er1 N1 C12 29.9(6) . . . . ?
O5 Er1 N1 C12 3.3(9) . . . . ?
O8 Er1 N1 C12 -59.3(7) . . . . ?
O9 Er1 N1 C12 -99.0(7) . . . . ?
O7 Er1 N1 C12 107.0(7) . . . . ?
O6 Er1 N1 C12 163.9(7) . . . . ?
N3 Er1 N1 C12 -79.1(7) . . . . ?
Er2 Er1 N1 C12 25.5(7) . . . . ?
C2 C1 O1 Er1 19(2) . . . . ?
C10 C1 O1 Er1 -159.3(10) . . . . ?
O2 Er1 O1 C1 17.3(17) . . . . ?
O5 Er1 O1 C1 166.3(11) . . . . ?
N1 Er1 O1 C1 -19.8(13) . . . . ?
O8 Er1 O1 C1 -91.4(13) . . . . ?
O9 Er1 O1 C1 -137.4(13) . . . . ?
O7 Er1 O1 C1 79.3(13) . . . . ?
O6 Er1 O1 C1 147.2(13) . . . . ?
N3 Er1 O1 C1 -114.6(13) . . . . ?
Er2 Er1 O1 C1 99.0(14) . . . . ?
O1 Er1 Er2 O4 -7.0(10) . . . . ?
O2 Er1 Er2 O4 99.2(7) . . . . ?
O5 Er1 Er2 O4 -96.1(7) . . . . ?
N1 Er1 Er2 O4 106.7(7) . . . . ?
O8 Er1 Er2 O4 -177.0(6) . . . . ?
O9 Er1 Er2 O4 -126.8(7) . . . . ?
O7 Er1 Er2 O4 13.1(7) . . . . ?
O6 Er1 Er2 O4 -53.7(7) . . . . ?
N3 Er1 Er2 O4 -152.7(7) . . . . ?
O1 Er1 Er2 O5 89.2(9) . . . . ?
O2 Er1 Er2 O5 -164.7(4) . . . . ?
N1 Er1 Er2 O5 -157.2(4) . . . . ?
O8 Er1 Er2 O5 -80.9(4) . . . . ?
O9 Er1 Er2 O5 -30.7(4) . . . . ?
O7 Er1 Er2 O5 109.2(4) . . . . ?
O6 Er1 Er2 O5 42.4(4) . . . . ?
N3 Er1 Er2 O5 -56.5(4) . . . . ?
O1 Er1 Er2 O2 -106.1(9) . . . . ?
O5 Er1 Er2 O2 164.7(4) . . . . ?
N1 Er1 Er2 O2 7.6(4) . . . . ?
O8 Er1 Er2 O2 83.9(4) . . . . ?
O9 Er1 Er2 O2 134.0(4) . . . . ?
O7 Er1 Er2 O2 -86.1(4) . . . . ?
O6 Er1 Er2 O2 -152.9(4) . . . . ?
N3 Er1 Er2 O2 108.2(4) . . . . ?
O1 Er1 Er2 O11 2.5(8) . . . . ?
O2 Er1 Er2 O11 108.6(4) . . . . ?
O5 Er1 Er2 O11 -86.7(4) . . . . ?
N1 Er1 Er2 O11 116.2(4) . . . . ?
O8 Er1 Er2 O11 -167.5(3) . . . . ?
O9 Er1 Er2 O11 -117.3(4) . . . . ?
O7 Er1 Er2 O11 22.5(4) . . . . ?
O6 Er1 Er2 O11 -44.3(4) . . . . ?
N3 Er1 Er2 O11 -143.2(4) . . . . ?
O1 Er1 Er2 O12 -142.7(8) . . . . ?
O2 Er1 Er2 O12 -36.6(4) . . . . ?
O5 Er1 Er2 O12 128.1(4) . . . . ?
N1 Er1 Er2 O12 -29.0(3) . . . . ?
O8 Er1 Er2 O12 47.3(3) . . . . ?
O9 Er1 Er2 O12 97.4(4) . . . . ?
O7 Er1 Er2 O12 -122.7(4) . . . . ?
O6 Er1 Er2 O12 170.5(3) . . . . ?
N3 Er1 Er2 O12 71.6(4) . . . . ?
O1 Er1 Er2 N2 96.2(8) . . . . ?
O2 Er1 Er2 N2 -157.7(4) . . . . ?
O5 Er1 Er2 N2 7.1(4) . . . . ?
N1 Er1 Er2 N2 -150.1(3) . . . . ?
O8 Er1 Er2 N2 -73.8(3) . . . . ?
O9 Er1 Er2 N2 -23.6(3) . . . . ?
O7 Er1 Er2 N2 116.2(3) . . . . ?
O6 Er1 Er2 N2 49.4(3) . . . . ?
N3 Er1 Er2 N2 -49.5(3) . . . . ?
O1 Er1 Er2 O13 168.8(8) . . . . ?
O2 Er1 Er2 O13 -85.1(4) . . . . ?
O5 Er1 Er2 O13 79.7(4) . . . . ?
N1 Er1 Er2 O13 -77.5(3) . . . . ?
O8 Er1 Er2 O13 -1.2(3) . . . . ?
O9 Er1 Er2 O13 49.0(3) . . . . ?
O7 Er1 Er2 O13 -171.2(3) . . . . ?
O6 Er1 Er2 O13 122.0(3) . . . . ?
N3 Er1 Er2 O13 23.1(3) . . . . ?
O1 Er1 Er2 O3 -70.2(8) . . . . ?
O2 Er1 Er2 O3 35.9(4) . . . . ?
O5 Er1 Er2 O3 -159.3(4) . . . . ?
N1 Er1 Er2 O3 43.5(3) . . . . ?
O8 Er1 Er2 O3 119.8(3) . . . . ?
O9 Er1 Er2 O3 170.0(3) . . . . ?
O7 Er1 Er2 O3 -50.1(3) . . . . ?
O6 Er1 Er2 O3 -116.9(3) . . . . ?
N3 Er1 Er2 O3 144.1(3) . . . . ?
O1 Er1 Er2 N4 -168.6(8) . . . . ?
O2 Er1 Er2 N4 -62.5(4) . . . . ?
O5 Er1 Er2 N4 102.2(4) . . . . ?
N1 Er1 Er2 N4 -54.9(3) . . . . ?
O8 Er1 Er2 N4 21.4(3) . . . . ?
O9 Er1 Er2 N4 71.5(4) . . . . ?
O7 Er1 Er2 N4 -148.6(4) . . . . ?
O6 Er1 Er2 N4 144.6(3) . . . . ?
N3 Er1 Er2 N4 45.7(3) . . . . ?
O1 Er1 O2 C14 -10.2(11) . . . . ?
O5 Er1 O2 C14 -170.2(9) . . . . ?
N1 Er1 O2 C14 26.3(8) . . . . ?
O8 Er1 O2 C14 104.0(8) . . . . ?
O9 Er1 O2 C14 136.3(8) . . . . ?
O7 Er1 O2 C14 -73.9(8) . . . . ?
O6 Er1 O2 C14 -128.6(8) . . . . ?
N3 Er1 O2 C14 117.6(8) . . . . ?
Er2 Er1 O2 C14 -160.9(10) . . . . ?
O1 Er1 O2 Er2 150.6(5) . . . . ?
O5 Er1 O2 Er2 -9.3(3) . . . . ?
N1 Er1 O2 Er2 -172.9(4) . . . . ?
O8 Er1 O2 Er2 -95.1(3) . . . . ?
O9 Er1 O2 Er2 -62.8(5) . . . . ?
O7 Er1 O2 Er2 87.0(4) . . . . ?
O6 Er1 O2 Er2 32.3(4) . . . . ?
N3 Er1 O2 Er2 -81.5(4) . . . . ?
O4 Er2 O2 C14 18.1(9) . . . . ?
O5 Er2 O2 C14 171.9(8) . . . . ?
O11 Er2 O2 C14 96.1(7) . . . . ?
O12 Er2 O2 C14 -51.8(7) . . . . ?
N2 Er2 O2 C14 -160.7(7) . . . . ?
O13 Er2 O2 C14 -103.8(7) . . . . ?
O3 Er2 O2 C14 22.5(7) . . . . ?
N4 Er2 O2 C14 -77.5(7) . . . . ?
Er1 Er2 O2 C14 162.6(9) . . . . ?
O4 Er2 O2 Er1 -144.5(4) . . . . ?
O5 Er2 O2 Er1 9.4(3) . . . . ?
O11 Er2 O2 Er1 -66.5(4) . . . . ?
O12 Er2 O2 Er1 145.6(4) . . . . ?
N2 Er2 O2 Er1 36.8(6) . . . . ?
O13 Er2 O2 Er1 93.6(4) . . . . ?
O3 Er2 O2 Er1 -140.1(4) . . . . ?
N4 Er2 O2 Er1 119.9(4) . . . . ?
O4 Er2 N2 C30 -2.1(9) . . . . ?
O5 Er2 N2 C30 -156.8(10) . . . . ?
O2 Er2 N2 C30 177.1(8) . . . . ?
O11 Er2 N2 C30 -83.1(10) . . . . ?
O12 Er2 N2 C30 76.3(10) . . . . ?
O13 Er2 N2 C30 116.9(10) . . . . ?
O3 Er2 N2 C30 -8.6(13) . . . . ?
N4 Er2 N2 C30 95.1(10) . . . . ?
Er1 Er2 N2 C30 -161.0(9) . . . . ?
O4 Er2 N2 C31 179.4(8) . . . . ?
O5 Er2 N2 C31 24.7(7) . . . . ?
O2 Er2 N2 C31 -1.4(10) . . . . ?
O11 Er2 N2 C31 98.4(7) . . . . ?
O12 Er2 N2 C31 -102.1(7) . . . . ?
O13 Er2 N2 C31 -61.6(7) . . . . ?
O3 Er2 N2 C31 173.0(6) . . . . ?
N4 Er2 N2 C31 -83.4(7) . . . . ?
Er1 Er2 N2 C31 20.6(8) . . . . ?
O1 C1 C2 C11 0.5(17) . . . . ?
C10 C1 C2 C11 179.3(10) . . . . ?
O1 C1 C2 C3 174.9(10) . . . . ?
C10 C1 C2 C3 -6.3(16) . . . . ?
O1 Er1 N3 O10 69(19) . . . . ?
O2 Er1 N3 O10 -85(19) . . . . ?
O5 Er1 N3 O10 -149(19) . . . . ?
N1 Er1 N3 O10 -6(19) . . . . ?
O8 Er1 N3 O10 -53(19) . . . . ?
O9 Er1 N3 O10 129(20) . . . . ?
O7 Er1 N3 O10 149(19) . . . . ?
O6 Er1 N3 O10 147(19) . . . . ?
Er2 Er1 N3 O10 -120(19) . . . . ?
O1 Er1 N3 O9 -60.0(7) . . . . ?
O2 Er1 N3 O9 146.1(7) . . . . ?
O5 Er1 N3 O9 81.8(7) . . . . ?
N1 Er1 N3 O9 -134.7(7) . . . . ?
O8 Er1 N3 O9 177.8(11) . . . . ?
O7 Er1 N3 O9 20(2) . . . . ?
O6 Er1 N3 O9 18.3(7) . . . . ?
Er2 Er1 N3 O9 110.8(7) . . . . ?
O1 Er1 N3 O8 122.2(7) . . . . ?
O2 Er1 N3 O8 -31.7(7) . . . . ?
O5 Er1 N3 O8 -96.1(7) . . . . ?
N1 Er1 N3 O8 47.5(7) . . . . ?
O9 Er1 N3 O8 -177.8(11) . . . . ?
O7 Er1 N3 O8 -158.1(15) . . . . ?
O6 Er1 N3 O8 -159.6(7) . . . . ?
Er2 Er1 N3 O8 -67.0(7) . . . . ?
O4 Er2 O3 C15 157.4(7) . . . . ?
O5 Er2 O3 C15 -56.3(8) . . . . ?
O2 Er2 O3 C15 -19.9(6) . . . . ?
O11 Er2 O3 C15 -115.0(7) . . . . ?
O12 Er2 O3 C15 68.9(7) . . . . ?
N2 Er2 O3 C15 163.7(7) . . . . ?
O13 Er2 O3 C15 49.9(8) . . . . ?
N4 Er2 O3 C15 62.1(7) . . . . ?
Er1 Er2 O3 C15 -41.5(7) . . . . ?
O4 Er2 O3 C19 -21.2(9) . . . . ?
O5 Er2 O3 C19 125.2(9) . . . . ?
O2 Er2 O3 C19 161.6(10) . . . . ?
O11 Er2 O3 C19 66.5(9) . . . . ?
O12 Er2 O3 C19 -109.7(10) . . . . ?
N2 Er2 O3 C19 -14.8(12) . . . . ?
O13 Er2 O3 C19 -128.6(9) . . . . ?
N4 Er2 O3 C19 -116.4(9) . . . . ?
Er1 Er2 O3 C19 140.0(9) . . . . ?
C1 C2 C3 C4 -179.9(11) . . . . ?
C11 C2 C3 C4 -5.4(16) . . . . ?
C1 C2 C3 C8 2.2(14) . . . . ?
C11 C2 C3 C8 176.7(9) . . . . ?
O4 Er2 N4 O14 20(36) . . . . ?
O5 Er2 N4 O14 -130(36) . . . . ?
O2 Er2 N4 O14 163(36) . . . . ?
O11 Er2 N4 O14 116(35) . . . . ?
O12 Er2 N4 O14 83(36) . . . . ?
N2 Er2 N4 O14 -53(36) . . . . ?
O13 Er2 N4 O14 -106(36) . . . . ?
O3 Er2 N4 O14 98(36) . . . . ?
Er1 Er2 N4 O14 -167(36) . . . . ?
O4 Er2 N4 O12 -63.2(7) . . . . ?
O5 Er2 N4 O12 146.9(7) . . . . ?
O2 Er2 N4 O12 79.9(7) . . . . ?
O11 Er2 N4 O12 33(2) . . . . ?
N2 Er2 N4 O12 -135.4(7) . . . . ?
O13 Er2 N4 O12 170.6(12) . . . . ?
O3 Er2 N4 O12 14.8(7) . . . . ?
Er1 Er2 N4 O12 110.4(7) . . . . ?
O4 Er2 N4 O13 126.2(7) . . . . ?
O5 Er2 N4 O13 -23.7(8) . . . . ?
O2 Er2 N4 O13 -90.8(7) . . . . ?
O11 Er2 N4 O13 -137.6(19) . . . . ?
O12 Er2 N4 O13 -170.6(12) . . . . ?
N2 Er2 N4 O13 54.0(7) . . . . ?
O3 Er2 N4 O13 -155.8(7) . . . . ?
Er1 Er2 N4 O13 -60.2(7) . . . . ?
O5 Er2 O4 C20 35.9(16) . . . . ?
O2 Er2 O4 C20 174.2(12) . . . . ?
O11 Er2 O4 C20 95.0(14) . . . . ?
O12 Er2 O4 C20 -116.8(14) . . . . ?
N2 Er2 O4 C20 -6.6(14) . . . . ?
O13 Er2 O4 C20 -71.3(14) . . . . ?
O3 Er2 O4 C20 170.1(15) . . . . ?
N4 Er2 O4 C20 -93.8(14) . . . . ?
Er1 Er2 O4 C20 104.1(14) . . . . ?
C2 C3 C4 C5 179.0(11) . . . . ?
C8 C3 C4 C5 -3.1(17) . . . . ?
O4 Er2 O5 C33 -9.2(10) . . . . ?
O2 Er2 O5 C33 -164.0(9) . . . . ?
O11 Er2 O5 C33 -70.8(8) . . . . ?
O12 Er2 O5 C33 135.2(8) . . . . ?
N2 Er2 O5 C33 31.9(8) . . . . ?
O13 Er2 O5 C33 107.2(8) . . . . ?
O3 Er2 O5 C33 -128.7(8) . . . . ?
N4 Er2 O5 C33 117.5(8) . . . . ?
Er1 Er2 O5 C33 -154.7(10) . . . . ?
O4 Er2 O5 Er1 145.6(4) . . . . ?
O2 Er2 O5 Er1 -9.2(3) . . . . ?
O11 Er2 O5 Er1 84.0(4) . . . . ?
O12 Er2 O5 Er1 -70.1(5) . . . . ?
N2 Er2 O5 Er1 -173.4(4) . . . . ?
O13 Er2 O5 Er1 -98.0(3) . . . . ?
O3 Er2 O5 Er1 26.0(4) . . . . ?
N4 Er2 O5 Er1 -87.7(3) . . . . ?
O1 Er1 O5 C33 2.4(10) . . . . ?
O2 Er1 O5 C33 164.5(8) . . . . ?
N1 Er1 O5 C33 -167.6(7) . . . . ?
O8 Er1 O5 C33 -107.1(8) . . . . ?
O9 Er1 O5 C33 -54.2(8) . . . . ?
O7 Er1 O5 C33 87.0(8) . . . . ?
O6 Er1 O5 C33 23.0(8) . . . . ?
N3 Er1 O5 C33 -80.6(8) . . . . ?
Er2 Er1 O5 C33 155.2(9) . . . . ?
O1 Er1 O5 Er2 -152.9(4) . . . . ?
O2 Er1 O5 Er2 9.3(3) . . . . ?
N1 Er1 O5 Er2 37.2(6) . . . . ?
O8 Er1 O5 Er2 97.6(3) . . . . ?
O9 Er1 O5 Er2 150.5(4) . . . . ?
O7 Er1 O5 Er2 -68.2(4) . . . . ?
O6 Er1 O5 Er2 -132.2(4) . . . . ?
N3 Er1 O5 Er2 124.1(4) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
O1 Er1 O6 C34 147.1(8) . . . . ?
O2 Er1 O6 C34 -63.0(8) . . . . ?
O5 Er1 O6 C34 -19.9(7) . . . . ?
N1 Er1 O6 C34 172.6(7) . . . . ?
O8 Er1 O6 C34 45.6(9) . . . . ?
O9 Er1 O6 C34 64.7(8) . . . . ?
O7 Er1 O6 C34 -123.2(9) . . . . ?
N3 Er1 O6 C34 56.4(8) . . . . ?
Er2 Er1 O6 C34 -45.1(8) . . . . ?
O1 Er1 O6 C38 -23.7(12) . . . . ?
O2 Er1 O6 C38 126.2(12) . . . . ?
O5 Er1 O6 C38 169.2(13) . . . . ?
N1 Er1 O6 C38 1.7(15) . . . . ?
O8 Er1 O6 C38 -125.2(12) . . . . ?
O9 Er1 O6 C38 -106.2(12) . . . . ?
O7 Er1 O6 C38 65.9(12) . . . . ?
N3 Er1 O6 C38 -114.4(12) . . . . ?
Er2 Er1 O6 C38 144.0(12) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
O1 Er1 O7 C41 -84.6(12) . . . . ?
O2 Er1 O7 C41 65.4(11) . . . . ?
O5 Er1 O7 C41 133.9(12) . . . . ?
N1 Er1 O7 C41 -10.9(12) . . . . ?
O8 Er1 O7 C41 57(2) . . . . ?
O9 Er1 O7 C41 -151.7(10) . . . . ?
O6 Er1 O7 C41 -163.6(13) . . . . ?
N3 Er1 O7 C41 -165.2(13) . . . . ?
Er2 Er1 O7 C41 101.0(11) . . . . ?
O10 N3 O8 Er1 177.0(11) . . . . ?
O9 N3 O8 Er1 -2.1(11) . . . . ?
O1 Er1 O8 N3 -61.6(7) . . . . ?
O2 Er1 O8 N3 150.3(7) . . . . ?
O5 Er1 O8 N3 80.7(7) . . . . ?
N1 Er1 O8 N3 -131.2(7) . . . . ?
O9 Er1 O8 N3 1.2(6) . . . . ?
O7 Er1 O8 N3 158.8(14) . . . . ?
O6 Er1 O8 N3 24.4(8) . . . . ?
Er2 Er1 O8 N3 115.4(7) . . . . ?
C6 C7 C8 C9 178.3(12) . . . . ?
C6 C7 C8 C3 -0.9(16) . . . . ?
C4 C3 C8 C9 -176.1(11) . . . . ?
C2 C3 C8 C9 2.0(15) . . . . ?
C4 C3 C8 C7 3.2(15) . . . . ?
C2 C3 C8 C7 -178.7(9) . . . . ?
O10 N3 O9 Er1 -177.0(11) . . . . ?
O8 N3 O9 Er1 2.1(11) . . . . ?
O1 Er1 O9 N3 118.4(7) . . . . ?
O2 Er1 O9 N3 -43.4(8) . . . . ?
O5 Er1 O9 N3 -93.6(7) . . . . ?
N1 Er1 O9 N3 50.2(8) . . . . ?
O8 Er1 O9 N3 -1.2(6) . . . . ?
O7 Er1 O9 N3 -172.6(7) . . . . ?
O6 Er1 O9 N3 -161.2(8) . . . . ?
Er2 Er1 O9 N3 -76.1(7) . . . . ?
C7 C8 C9 C10 179.0(11) . . . . ?
C3 C8 C9 C10 -1.8(17) . . . . ?
C8 C9 C10 C1 -2.6(19) . . . . ?
O1 C1 C10 C9 -174.5(11) . . . . ?
C2 C1 C10 C9 6.6(18) . . . . ?
C12 N1 C11 C2 -179.9(10) . . . . ?
Er1 N1 C11 C2 1.3(16) . . . . ?
C1 C2 C11 N1 -9.2(17) . . . . ?
C3 C2 C11 N1 176.3(10) . . . . ?
O4 Er2 O11 C39 -8.2(17) . . . . ?
O5 Er2 O11 C39 138.5(17) . . . . ?
O2 Er2 O11 C39 -152.1(17) . . . . ?
O12 Er2 O11 C39 -79.9(18) . . . . ?
N2 Er2 O11 C39 62.9(17) . . . . ?
O13 Er2 O11 C39 132.8(17) . . . . ?
O3 Er2 O11 C39 -86.6(17) . . . . ?
N4 Er2 O11 C39 -105(2) . . . . ?
Er1 Er2 O11 C39 175.1(17) . . . . ?
O14 N4 O12 Er2 -178.0(10) . . . . ?
O13 N4 O12 Er2 8.9(11) . . . . ?
O4 Er2 O12 N4 117.1(7) . . . . ?
O5 Er2 O12 N4 -41.5(9) . . . . ?
O2 Er2 O12 N4 -97.3(7) . . . . ?
O11 Er2 O12 N4 -171.3(6) . . . . ?
N2 Er2 O12 N4 47.4(8) . . . . ?
O13 Er2 O12 N4 -5.2(7) . . . . ?
O3 Er2 O12 N4 -164.5(8) . . . . ?
Er1 Er2 O12 N4 -77.2(7) . . . . ?
C11 N1 C12 C13 108.4(10) . . . . ?
Er1 N1 C12 C13 -72.6(9) . . . . ?
O14 N4 O13 Er2 178.1(10) . . . . ?
O12 N4 O13 Er2 -8.6(11) . . . . ?
O4 Er2 O13 N4 -59.3(7) . . . . ?
O5 Er2 O13 N4 157.3(7) . . . . ?
O2 Er2 O13 N4 87.5(7) . . . . ?
O11 Er2 O13 N4 162.9(8) . . . . ?
O12 Er2 O13 N4 5.2(6) . . . . ?
N2 Er2 O13 N4 -122.9(8) . . . . ?
O3 Er2 O13 N4 28.3(8) . . . . ?
Er1 Er2 O13 N4 122.3(7) . . . . ?
N1 C12 C13 C14 62.5(12) . . . . ?
N1 C12 C13 C18 -118.0(11) . . . . ?
C18 C13 C14 O2 179.1(10) . . . . ?
C12 C13 C14 O2 -1.4(15) . . . . ?
C18 C13 C14 C15 -1.6(16) . . . . ?
C12 C13 C14 C15 177.9(9) . . . . ?
Er1 O2 C14 C13 -45.6(14) . . . . ?
Er2 O2 C14 C13 155.1(8) . . . . ?
Er1 O2 C14 C15 135.1(8) . . . . ?
Er2 O2 C14 C15 -24.2(12) . . . . ?
C19 O3 C15 C16 15.8(16) . . . . ?
Er2 O3 C15 C16 -162.8(9) . . . . ?
C19 O3 C15 C14 -165.8(10) . . . . ?
Er2 O3 C15 C14 15.6(11) . . . . ?
C13 C14 C15 O3 -175.5(9) . . . . ?
O2 C14 C15 O3 3.9(14) . . . . ?
C13 C14 C15 C16 3.0(16) . . . . ?
O2 C14 C15 C16 -177.7(9) . . . . ?
O3 C15 C16 C17 174.5(12) . . . . ?
C14 C15 C16 C17 -3.8(17) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C14 C13 C18 C17 1.0(18) . . . . ?
C12 C13 C18 C17 -178.5(11) . . . . ?
Er2 O4 C20 C29 -168.9(10) . . . . ?
Er2 O4 C20 C21 12(2) . . . . ?
O4 C20 C21 C22 175.7(11) . . . . ?
C29 C20 C21 C22 -3.0(16) . . . . ?
O4 C20 C21 C30 -7.8(17) . . . . ?
C29 C20 C21 C30 173.5(10) . . . . ?
C20 C21 C22 C27 6.0(16) . . . . ?
C30 C21 C22 C27 -170.4(10) . . . . ?
C20 C21 C22 C23 -177.1(11) . . . . ?
C30 C21 C22 C23 6.5(18) . . . . ?
C21 C22 C23 C24 -176.5(12) . . . . ?
C27 C22 C23 C24 0.6(18) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 -1.3(19) . . . . ?
C25 C26 C27 C28 180.0(12) . . . . ?
C25 C26 C27 C22 2.1(19) . . . . ?
C21 C22 C27 C26 175.6(11) . . . . ?
C23 C22 C27 C26 -1.7(16) . . . . ?
C21 C22 C27 C28 -2.3(17) . . . . ?
C23 C22 C27 C28 -179.6(11) . . . . ?
C26 C27 C28 C29 177.7(13) . . . . ?
C22 C27 C28 C29 -4.4(19) . . . . ?
C27 C28 C29 C20 8(2) . . . . ?
O4 C20 C29 C28 177.4(12) . . . . ?
C21 C20 C29 C28 -3.8(19) . . . . ?
C31 N2 C30 C21 -177.4(11) . . . . ?
Er2 N2 C30 C21 4.2(18) . . . . ?
C22 C21 C30 N2 177.1(11) . . . . ?
C20 C21 C30 N2 0.6(18) . . . . ?
C30 N2 C31 C32 109.9(11) . . . . ?
Er2 N2 C31 C32 -71.4(10) . . . . ?
N2 C31 C32 C33 66.3(13) . . . . ?
N2 C31 C32 C37 -111.1(12) . . . . ?
Er2 O5 C33 C32 -51.9(14) . . . . ?
Er1 O5 C33 C32 156.3(9) . . . . ?
Er2 O5 C33 C34 128.1(9) . . . . ?
Er1 O5 C33 C34 -23.6(13) . . . . ?
C37 C32 C33 O5 177.4(11) . . . . ?
C31 C32 C33 O5 0.0(17) . . . . ?
C37 C32 C33 C34 -2.7(17) . . . . ?
C31 C32 C33 C34 180.0(10) . . . . ?
C38 O6 C34 C35 11(2) . . . . ?
Er1 O6 C34 C35 -160.9(12) . . . . ?
C38 O6 C34 C33 -172.0(12) . . . . ?
Er1 O6 C34 C33 16.2(12) . . . . ?
O5 C33 C34 C35 -179.7(12) . . . . ?
C32 C33 C34 C35 0.4(18) . . . . ?
O5 C33 C34 O6 3.0(15) . . . . ?
C32 C33 C34 O6 -177.0(10) . . . . ?
O6 C34 C35 C36 -179.7(14) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C35 C36 C37 -5(3) . . . . ?
C35 C36 C37 C32 3(3) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C31 C32 C37 C36 178.5(14) . . . . ?
Er2 O11 C39 C40 -154.8(17) . . . . ?
Er1 O7 C41 C42 -139.0(9) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.30 2.747(14) 113.3 .
O11 H11A O7 0.85 2.02 2.853(17) 165.0 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.252
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lsvx4
_database_code_depnum_ccdc_archive 'CCDC 1483657'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H89 N9 O28 Tb4'
_chemical_formula_sum            'C89 H89 N9 O28 Tb4'
_chemical_formula_weight         2368.42

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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.733(2)
_cell_length_b                   13.274(3)
_cell_length_c                   15.549(3)
_cell_angle_alpha                90.64(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                110.72(3)
_cell_volume                     2212.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25455
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12903
_reflns_number_gt                7424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 
omit -3 60
 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. During the refinement,
 Thermal motion of C43 and C44,C45 and C46, C41 and O7 are restrained by 'delu'
 and 'simu'.EADP restraint was used for C43 and N5,C41 and C42.DAMP 500 is 
 required to obtain these esds for molecules.Hydrogen atoms were placed in 
 idealized positions and updated with each cycle of 
refinement.
;

_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)+(0.0827P)²+11.1198P] 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         12565
_refine_ls_number_parameters     591
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.2552
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.159
_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 0.68105(5) 0.36978(4) 0.29568(3) 0.04159(13) Uani 1 1 d . A -1
N1 N 0.6225(7) 0.3146(6) 0.4350(5) 0.041(2) Uani 1 1 d . A -1
C1 C 0.7045(10) 0.1439(8) 0.3715(7) 0.046(3) Uani 1 1 d . A -1
O1 O 0.6928(8) 0.2087(6) 0.3118(5) 0.069(2) Uani 1 1 d . A -1
Tb2 Tb 0.75417(4) 0.67123(4) 0.27489(3) 0.03900(13) Uani 1 1 d . A -1
O2 O 0.7079(6) 0.5328(5) 0.3682(4) 0.0416(17) Uani 1 1 d . A -1
N2 N 0.7150(8) 0.7168(6) 0.1236(6) 0.044(2) Uani 1 1 d . A -1
C2 C 0.6716(9) 0.1482(7) 0.4520(7) 0.043(3) Uani 1 1 d . A -1
N3 N 0.4318(10) 0.2772(8) 0.1892(6) 0.059(3) Uani 1 1 d . A -1
O3 O 0.8773(6) 0.7250(6) 0.4309(5) 0.052(2) Uani 1 1 d . A -1
C3 C 0.6772(9) 0.0675(9) 0.5142(7) 0.049(3) Uani 1 1 d . A -1
N4 N 0.5309(8) 0.6984(8) 0.2997(6) 0.052(2) Uani 1 1 d . A -1
O4 O 0.8666(7) 0.8414(6) 0.2712(5) 0.058(2) Uani 1 1 d . A -1
C4 C 0.6422(10) 0.0648(9) 0.5963(8) 0.051(3) Uani 1 1 d . A -1
H4 H 0.6141 0.1174 0.6138 0.062 Uiso 1 1 calc R A -1
O5 O 0.6969(6) 0.5044(5) 0.1972(4) 0.0362(15) Uani 1 1 d . A -1
C5 C 0.6491(12) -0.0144(10) 0.6504(9) 0.069(4) Uani 1 1 d . A -1
H5 H 0.6301 -0.0133 0.7057 0.083 Uiso 1 1 calc R A -1
O6 O 0.7981(7) 0.3621(7) 0.1778(6) 0.065(2) Uani 1 1 d . A -1
C6 C 0.6860(11) -0.0994(9) 0.6214(10) 0.072(4) Uani 1 1 d . A -1
H6 H 0.6865 -0.1559 0.6561 0.087 Uiso 1 1 calc R A -1
C7 C 0.7196(12) -0.0954(9) 0.5435(10) 0.067(4) Uani 1 1 d . A -1
H7 H 0.7458 -0.1494 0.5261 0.080 Uiso 1 1 calc R A -1
O7 O 0.9044(10) 0.4450(10) 0.3575(10) 0.145(3) Uani 1 1 d U A -1
H7A H 0.9383 0.4387 0.3154 0.24(13) Uiso 1 1 d R A -1
O8 O 0.4568(7) 0.3341(7) 0.2625(5) 0.064(2) Uani 1 1 d . A -1
C8 C 0.7175(10) -0.0161(7) 0.4882(8) 0.051(3) Uani 1 1 d . A -1
O9 O 0.5217(8) 0.2639(6) 0.1652(6) 0.067(3) Uani 1 1 d . A -1
C9 C 0.7571(11) -0.0122(9) 0.4096(8) 0.058(3) Uani 1 1 d . A -1
H9 H 0.7907 -0.0625 0.3957 0.069 Uiso 1 1 calc R A -1
C10 C 0.7486(10) 0.0630(8) 0.3516(8) 0.055(3) Uani 1 1 d . A -1
H10 H 0.7724 0.0604 0.2982 0.066 Uiso 1 1 calc R A -1
O10 O 0.3244(9) 0.2394(9) 0.1457(7) 0.100(4) Uani 1 1 d . A -1
C11 C 0.6236(9) 0.2309(8) 0.4755(7) 0.044(2) Uani 1 1 d . A -1
H11 H 0.5900 0.2215 0.5256 0.052 Uiso 1 1 calc R A -1
O11 O 0.9501(7) 0.6511(7) 0.2772(7) 0.078(3) Uani 1 1 d . A -1
H11A H 0.9514 0.5927 0.2983 0.093 Uiso 1 1 d R A -1
O12 O 0.6296(7) 0.7341(6) 0.3542(5) 0.062(2) Uani 1 1 d . A -1
C12 C 0.5658(9) 0.3842(7) 0.4733(7) 0.044(2) Uani 1 1 d . A -1
H12A H 0.5236 0.3481 0.5183 0.053 Uiso 1 1 calc R A -1
H12B H 0.5051 0.3980 0.4277 0.053 Uiso 1 1 calc R A -1
O13 O 0.5291(8) 0.6385(8) 0.2362(5) 0.070(3) Uani 1 1 d . A -1
C13 C 0.6675(9) 0.4883(8) 0.5123(7) 0.041(2) Uani 1 1 d . A -1
C14 C 0.7305(9) 0.5595(8) 0.4575(6) 0.041(2) Uani 1 1 d . A -1
O14 O 0.4345(8) 0.7144(8) 0.3071(7) 0.083(3) Uani 1 1 d . A -1
C15 C 0.8246(8) 0.6580(7) 0.4928(6) 0.034(2) Uani 1 1 d . A -1
C16 C 0.8538(11) 0.6852(9) 0.5826(8) 0.059(3) Uani 1 1 d . A -1
H16 H 0.9158 0.7509 0.6065 0.071 Uiso 1 1 calc R A -1
C17 C 0.7917(13) 0.6157(10) 0.6361(8) 0.070(4) Uani 1 1 d . A -1
H17 H 0.8122 0.6335 0.6966 0.084 Uiso 1 1 calc R A -1
C18 C 0.6992(12) 0.5198(10) 0.6012(7) 0.059(3) Uani 1 1 d . A -1
H18 H 0.6562 0.4744 0.6387 0.070 Uiso 1 1 calc R A -1
C19 C 0.9900(11) 0.8175(9) 0.4625(8) 0.061(4) Uani 1 1 d . A -1
H19A H 1.0162 0.8181 0.5250 0.092 Uiso 1 1 calc R A -1
H19B H 0.9745 0.8825 0.4490 0.092 Uiso 1 1 calc R A -1
H19C H 1.0543 0.8135 0.4343 0.092 Uiso 1 1 calc R A -1
C20 C 0.8972(9) 0.9183(8) 0.2204(7) 0.043(3) Uani 1 1 d . A -1
C21 C 0.8458(9) 0.9122(7) 0.1305(7) 0.041(2) Uani 1 1 d . A -1
C22 C 0.8845(9) 1.0039(9) 0.0819(8) 0.049(3) Uani 1 1 d . A -1
C23 C 0.8301(10) 1.0056(9) -0.0075(8) 0.057(3) Uani 1 1 d . A -1
H23 H 0.7624 0.9454 -0.0354 0.069 Uiso 1 1 calc R A -1
C24 C 0.8735(13) 1.0927(11) -0.0545(9) 0.072(4) Uani 1 1 d . A -1
H24 H 0.8360 1.0892 -0.1135 0.087 Uiso 1 1 calc R A -1
C25 C 0.9714(11) 1.1853(10) -0.0164(9) 0.065(3) Uani 1 1 d . A -1
H25 H 0.9984 1.2454 -0.0477 0.078 Uiso 1 1 calc R A -1
C26 C 1.0258(11) 1.1848(9) 0.0674(10) 0.065(4) Uani 1 1 d . A -1
H26 H 1.0946 1.2454 0.0931 0.078 Uiso 1 1 calc R A -1
C27 C 0.9851(10) 1.0980(8) 0.1192(8) 0.050(3) Uani 1 1 d . A -1
C28 C 1.0403(12) 1.1019(9) 0.2061(8) 0.063(4) Uani 1 1 d . A -1
H28 H 1.1076 1.1637 0.2316 0.075 Uiso 1 1 calc R A -1
C29 C 1.0000(12) 1.0186(9) 0.2561(8) 0.062(4) Uani 1 1 d . A -1
H29 H 1.0393 1.0259 0.3151 0.074 Uiso 1 1 calc R A -1
C30 C 0.7559(9) 0.8088(9) 0.0890(8) 0.049(3) Uani 1 1 d . A -1
H30 H 0.7225 0.8077 0.0295 0.059 Uiso 1 1 calc R A -1
C31 C 0.6243(10) 0.6237(8) 0.0584(7) 0.049(3) Uani 1 1 d . A -1
H31A H 0.5502 0.5865 0.0809 0.059 Uiso 1 1 calc R A -1
H31B H 0.5995 0.6502 0.0026 0.059 Uiso 1 1 calc R A -1
C32 C 0.6924(11) 0.5481(9) 0.0468(6) 0.050(3) Uani 1 1 d . A -1
C33 C 0.7205(10) 0.4893(9) 0.1172(7) 0.048(3) Uani 1 1 d . A -1
C34 C 0.7794(11) 0.4165(9) 0.1028(8) 0.055(3) Uani 1 1 d . A -1
C35 C 0.8124(13) 0.4022(11) 0.0267(9) 0.081(4) Uani 1 1 d . A -1
H35 H 0.8550 0.3561 0.0209 0.097 Uiso 1 1 calc R A -1
C36 C 0.7807(16) 0.4587(12) -0.0426(9) 0.094(5) Uani 1 1 d . A -1
H36 H 0.7980 0.4469 -0.0969 0.113 Uiso 1 1 calc R A -1
C37 C 0.7236(13) 0.5327(10) -0.0329(8) 0.071(4) Uani 1 1 d . A -1
H37 H 0.7063 0.5719 -0.0797 0.085 Uiso 1 1 calc R A -1
C38 C 0.8658(13) 0.2958(11) 0.1712(10) 0.083(5) Uani 1 1 d . A -1
H38A H 0.8210 0.2402 0.1240 0.125 Uiso 1 1 calc R A -1
H38B H 0.8775 0.2633 0.2255 0.125 Uiso 1 1 calc R A -1
H38C H 0.9456 0.3382 0.1597 0.125 Uiso 1 1 calc R A -1
C39 C 1.0708(17) 0.7181(16) 0.2689(16) 0.140(9) Uani 1 1 d . A -1
H39A H 1.0645 0.7815 0.2408 0.168 Uiso 1 1 calc R A -1
H39B H 1.1223 0.7428 0.3275 0.168 Uiso 1 1 calc R A -1
C40 C 1.1312(19) 0.673(2) 0.2222(16) 0.164(10) Uani 1 1 d . A -1
H40A H 1.2094 0.7263 0.2173 0.246 Uiso 1 1 calc R A -1
H40B H 1.0804 0.6457 0.1645 0.246 Uiso 1 1 calc R A -1
H40C H 1.1459 0.6142 0.2523 0.246 Uiso 1 1 calc R A -1
N5 N 0.5382(12) 0.0153(8) 0.1584(6) 0.060(4) Uani 0.50 1 d PG B -1
C43 C 0.5301(14) 0.0322(9) 0.0698(7) 0.060(4) Uani 0.50 1 d PGU B -1
H43 H 0.5544 0.1023 0.0526 0.072 Uiso 0.50 1 calc PR B -1
C44 C 0.4856(16) -0.0555(11) 0.0068(6) 0.059(5) Uani 0.50 1 d PGU B -1
H44A H 0.4802 -0.0441 -0.0526 0.071 Uiso 0.50 1 calc PR B -1
C45 C 0.4493(15) -0.1602(9) 0.0324(8) 0.061(5) Uani 0.50 1 d PGU B -1
H45 H 0.4195 -0.2188 -0.0097 0.074 Uiso 0.50 1 calc PR B -1
C46 C 0.4573(14) -0.1771(8) 0.1211(9) 0.054(5) Uani 0.50 1 d PGU B -1
H46 H 0.4330 -0.2472 0.1383 0.064 Uiso 0.50 1 calc PR B -1
C47 C 0.5018(13) -0.0894(9) 0.1841(7) 0.043(5) Uani 0.50 1 d PG B -1
H47 H 0.5072 -0.1008 0.2435 0.051 Uiso 0.50 1 calc PR B -1
C42 C 1.0507(15) 0.5562(16) 0.4492(15) 0.153(4) Uani 1 1 d . A -1
H42A H 1.0968 0.5701 0.5091 0.229 Uiso 1 1 calc R A -1
H42B H 1.0182 0.6124 0.4349 0.229 Uiso 1 1 calc R A -1
H42C H 1.1047 0.5545 0.4106 0.229 Uiso 1 1 calc R A -1
C41 C 0.9341(16) 0.4385(17) 0.4372(16) 0.153(4) Uani 1 1 d U A -1
H41A H 0.9611 0.3783 0.4511 0.183 Uiso 1 1 calc R A -1
H41B H 0.8704 0.4382 0.4687 0.183 Uiso 1 1 calc R A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.204(8) . ?
Tb1 O2 2.319(6) . ?
Tb1 O5 2.348(6) . ?
Tb1 O7 2.435(10) . ?
Tb1 N1 2.443(9) . ?
Tb1 O8 2.448(8) . ?
Tb1 O9 2.486(8) . ?
Tb1 O6 2.517(8) . ?
Tb1 N3 2.884(10) . ?
Tb1 Tb2 3.8157(11) . ?
N1 C11 1.285(13) . ?
N1 C12 1.492(12) . ?
C1 O1 1.294(13) . ?
C1 C2 1.387(15) . ?
C1 C10 1.402(15) . ?
Tb2 O4 2.184(7) . ?
Tb2 O5 2.320(6) . ?
Tb2 O2 2.332(7) . ?
Tb2 O11 2.399(9) . ?
Tb2 O12 2.428(8) . ?
Tb2 N2 2.432(9) . ?
Tb2 O13 2.467(8) . ?
Tb2 O3 2.518(7) . ?
Tb2 N4 2.864(9) . ?
O2 C14 1.381(11) . ?
N2 C30 1.308(13) . ?
N2 C31 1.519(12) . ?
C2 C3 1.461(15) . ?
C2 C11 1.471(14) . ?
N3 O10 1.228(12) . ?
N3 O9 1.252(13) . ?
N3 O8 1.283(12) . ?
O3 C15 1.401(12) . ?
O3 C19 1.443(12) . ?
C3 C4 1.413(16) . ?
C3 C8 1.433(16) . ?
N4 O12 1.226(11) . ?
N4 O14 1.248(12) . ?
N4 O13 1.252(12) . ?
O4 C20 1.289(12) . ?
C4 C5 1.369(16) . ?
C4 H4 0.9300 . ?
O5 C33 1.354(12) . ?
C5 C6 1.440(19) . ?
C5 H5 0.9300 . ?
O6 C38 1.393(16) . ?
O6 C34 1.400(14) . ?
C6 C7 1.34(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(16) . ?
C7 H7 0.9300 . ?
O7 C41 1.23(3) . ?
O7 H7A 0.8474 . ?
C8 C9 1.386(17) . ?
C9 C10 1.369(17) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.413(18) . ?
O11 H11A 0.8487 . ?
C12 C13 1.494(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.379(14) . ?
C13 C14 1.390(14) . ?
C14 C15 1.399(12) . ?
C15 C16 1.383(14) . ?
C16 C17 1.361(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.399(14) . ?
C20 C29 1.456(14) . ?
C21 C22 1.422(15) . ?
C21 C30 1.450(13) . ?
C22 C27 1.401(13) . ?
C22 C23 1.416(16) . ?
C23 C24 1.370(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.410(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(17) . ?
C28 C29 1.359(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.517(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.391(16) . ?
C32 C33 1.406(16) . ?
C33 C34 1.410(16) . ?
C34 C35 1.347(17) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.37(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C42 C41 1.65(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 145.1(3) . . ?
O1 Tb1 O5 143.0(3) . . ?
O2 Tb1 O5 69.3(2) . . ?
O1 Tb1 O7 87.1(4) . . ?
O2 Tb1 O7 76.9(3) . . ?
O5 Tb1 O7 91.8(4) . . ?
O1 Tb1 N1 73.2(3) . . ?
O2 Tb1 N1 77.5(3) . . ?
O5 Tb1 N1 143.6(3) . . ?
O7 Tb1 N1 95.1(4) . . ?
O1 Tb1 O8 104.1(3) . . ?
O2 Tb1 O8 87.3(3) . . ?
O5 Tb1 O8 86.2(3) . . ?
O7 Tb1 O8 163.8(4) . . ?
N1 Tb1 O8 77.5(3) . . ?
O1 Tb1 O9 79.5(3) . . ?
O2 Tb1 O9 130.2(3) . . ?
O5 Tb1 O9 79.6(2) . . ?
O7 Tb1 O9 143.4(4) . . ?
N1 Tb1 O9 113.0(3) . . ?
O8 Tb1 O9 51.9(3) . . ?
O1 Tb1 O6 80.3(3) . . ?
O2 Tb1 O6 121.4(3) . . ?
O5 Tb1 O6 64.6(3) . . ?
O7 Tb1 O6 70.5(4) . . ?
N1 Tb1 O6 150.5(3) . . ?
O8 Tb1 O6 122.4(3) . . ?
O9 Tb1 O6 73.7(3) . . ?
O1 Tb1 N3 91.7(3) . . ?
O2 Tb1 N3 109.8(3) . . ?
O5 Tb1 N3 82.2(2) . . ?
O7 Tb1 N3 168.4(4) . . ?
N1 Tb1 N3 95.7(3) . . ?
O8 Tb1 N3 26.3(3) . . ?
O9 Tb1 N3 25.6(3) . . ?
O6 Tb1 N3 97.9(3) . . ?
O1 Tb1 Tb2 164.8(2) . . ?
O2 Tb1 Tb2 34.97(17) . . ?
O5 Tb1 Tb2 34.93(15) . . ?
O7 Tb1 Tb2 78.3(3) . . ?
N1 Tb1 Tb2 112.28(19) . . ?
O8 Tb1 Tb2 91.1(2) . . ?
O9 Tb1 Tb2 109.6(2) . . ?
O6 Tb1 Tb2 90.4(2) . . ?
N3 Tb1 Tb2 101.6(2) . . ?
C11 N1 C12 116.2(9) . . ?
C11 N1 Tb1 129.8(7) . . ?
C12 N1 Tb1 113.7(6) . . ?
O1 C1 C2 123.4(10) . . ?
O1 C1 C10 117.6(11) . . ?
C2 C1 C10 119.0(10) . . ?
C1 O1 Tb1 141.4(7) . . ?
O4 Tb2 O5 140.6(3) . . ?
O4 Tb2 O2 143.2(2) . . ?
O5 Tb2 O2 69.5(2) . . ?
O4 Tb2 O11 82.0(3) . . ?
O5 Tb2 O11 76.7(3) . . ?
O2 Tb2 O11 89.0(3) . . ?
O4 Tb2 O12 86.7(3) . . ?
O5 Tb2 O12 127.7(2) . . ?
O2 Tb2 O12 81.7(3) . . ?
O11 Tb2 O12 147.1(3) . . ?
O4 Tb2 N2 72.0(3) . . ?
O5 Tb2 N2 78.5(2) . . ?
O2 Tb2 N2 144.8(2) . . ?
O11 Tb2 N2 97.7(3) . . ?
O12 Tb2 N2 108.0(3) . . ?
O4 Tb2 O13 111.5(3) . . ?
O5 Tb2 O13 84.3(3) . . ?
O2 Tb2 O13 87.6(3) . . ?
O11 Tb2 O13 160.6(3) . . ?
O12 Tb2 O13 50.8(3) . . ?
N2 Tb2 O13 74.7(3) . . ?
O4 Tb2 O3 77.2(3) . . ?
O5 Tb2 O3 126.2(2) . . ?
O2 Tb2 O3 66.0(2) . . ?
O11 Tb2 O3 73.9(3) . . ?
O12 Tb2 O3 73.6(3) . . ?
N2 Tb2 O3 148.9(2) . . ?
O13 Tb2 O3 121.6(3) . . ?
O4 Tb2 N4 98.1(3) . . ?
O5 Tb2 N4 107.7(2) . . ?
O2 Tb2 N4 85.9(3) . . ?
O11 Tb2 N4 171.6(3) . . ?
O12 Tb2 N4 25.1(2) . . ?
N2 Tb2 N4 90.3(3) . . ?
O13 Tb2 N4 25.8(3) . . ?
O3 Tb2 N4 97.9(3) . . ?
O4 Tb2 Tb1 158.2(2) . . ?
O5 Tb2 Tb1 35.41(16) . . ?
O2 Tb2 Tb1 34.75(16) . . ?
O11 Tb2 Tb1 76.5(2) . . ?
O12 Tb2 Tb1 109.9(2) . . ?
N2 Tb2 Tb1 113.68(19) . . ?
O13 Tb2 Tb1 90.1(2) . . ?
O3 Tb2 Tb1 93.74(18) . . ?
N4 Tb2 Tb1 102.80(19) . . ?
C14 O2 Tb1 128.4(6) . . ?
C14 O2 Tb2 118.9(6) . . ?
Tb1 O2 Tb2 110.3(3) . . ?
C30 N2 C31 114.2(9) . . ?
C30 N2 Tb2 131.0(7) . . ?
C31 N2 Tb2 114.8(6) . . ?
C1 C2 C3 121.1(10) . . ?
C1 C2 C11 121.0(10) . . ?
C3 C2 C11 117.9(10) . . ?
O10 N3 O9 122.9(11) . . ?
O10 N3 O8 120.4(12) . . ?
O9 N3 O8 116.7(9) . . ?
O10 N3 Tb1 178.0(10) . . ?
O9 N3 Tb1 59.1(5) . . ?
O8 N3 Tb1 57.6(5) . . ?
C15 O3 C19 118.0(8) . . ?
C15 O3 Tb2 114.4(5) . . ?
C19 O3 Tb2 127.5(7) . . ?
C4 C3 C8 118.3(11) . . ?
C4 C3 C2 124.5(11) . . ?
C8 C3 C2 117.2(10) . . ?
O12 N4 O14 123.7(10) . . ?
O12 N4 O13 115.8(9) . . ?
O14 N4 O13 120.4(9) . . ?
O12 N4 Tb2 57.2(5) . . ?
O14 N4 Tb2 176.5(8) . . ?
O13 N4 Tb2 59.1(5) . . ?
C20 O4 Tb2 144.4(6) . . ?
C5 C4 C3 120.8(12) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C33 O5 Tb2 125.0(6) . . ?
C33 O5 Tb1 119.9(6) . . ?
Tb2 O5 Tb1 109.7(3) . . ?
C4 C5 C6 119.7(13) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C38 O6 C34 114.1(10) . . ?
C38 O6 Tb1 127.2(8) . . ?
C34 O6 Tb1 117.9(7) . . ?
C7 C6 C5 118.8(12) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 123.5(13) . . ?
C6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C41 O7 Tb1 114.9(13) . . ?
C41 O7 H7A 131.7 . . ?
Tb1 O7 H7A 105.0 . . ?
N3 O8 Tb1 96.2(7) . . ?
C7 C8 C9 122.0(12) . . ?
C7 C8 C3 118.8(12) . . ?
C9 C8 C3 119.1(10) . . ?
N3 O9 Tb1 95.3(6) . . ?
C10 C9 C8 122.4(11) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C1 120.9(12) . . ?
C9 C10 H10 119.5 . . ?
C1 C10 H10 119.5 . . ?
N1 C11 C2 127.8(10) . . ?
N1 C11 H11 116.1 . . ?
C2 C11 H11 116.1 . . ?
C39 O11 Tb2 136.8(11) . . ?
C39 O11 H11A 110.6 . . ?
Tb2 O11 H11A 111.3 . . ?
N4 O12 Tb2 97.7(6) . . ?
N1 C12 C13 108.4(8) . . ?
N1 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N4 O13 Tb2 95.1(6) . . ?
C18 C13 C14 117.7(9) . . ?
C18 C13 C12 122.6(10) . . ?
C14 C13 C12 119.7(9) . . ?
O2 C14 C13 121.5(8) . . ?
O2 C14 C15 118.0(9) . . ?
C13 C14 C15 120.4(9) . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 O3 125.1(9) . . ?
C14 C15 O3 115.2(8) . . ?
C17 C16 C15 119.9(10) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(11) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 122.1(11) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 125.7(9) . . ?
O4 C20 C29 118.7(9) . . ?
C21 C20 C29 115.4(10) . . ?
C20 C21 C22 120.6(9) . . ?
C20 C21 C30 117.6(9) . . ?
C22 C21 C30 121.8(10) . . ?
C27 C22 C23 115.3(10) . . ?
C27 C22 C21 121.2(10) . . ?
C23 C22 C21 123.4(9) . . ?
C24 C23 C22 122.4(11) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 121.6(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.1(13) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 123.9(11) . . ?
C25 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C28 C27 C22 118.0(11) . . ?
C28 C27 C26 122.3(10) . . ?
C22 C27 C26 119.7(11) . . ?
C29 C28 C27 122.2(10) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C20 122.2(11) . . ?
C28 C29 H29 118.9 . . ?
C20 C29 H29 118.9 . . ?
N2 C30 C21 129.1(10) . . ?
N2 C30 H30 115.5 . . ?
C21 C30 H30 115.5 . . ?
C32 C31 N2 106.4(8) . . ?
C32 C31 H31A 110.4 . . ?
N2 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
N2 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C37 C32 C33 119.4(12) . . ?
C37 C32 C31 121.4(11) . . ?
C33 C32 C31 119.1(10) . . ?
O5 C33 C32 121.7(11) . . ?
O5 C33 C34 120.7(11) . . ?
C32 C33 C34 117.5(10) . . ?
C35 C34 O6 125.3(12) . . ?
C35 C34 C33 123.9(12) . . ?
O6 C34 C33 110.9(10) . . ?
C34 C35 C36 117.6(14) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C35 C36 C37 121.6(13) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C36 119.9(13) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C40 C39 O11 116.5(17) . . ?
C40 C39 H39A 108.2 . . ?
O11 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
O11 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 N5 C47 120.0 . . ?
C44 C43 N5 120.0 . . ?
C44 C43 H43 120.0 . . ?
N5 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 C47 H47 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C41 C42 91.6(19) . . ?
O7 C41 H41A 113.4 . . ?
C42 C41 H41A 113.4 . . ?
O7 C41 H41B 113.4 . . ?
C42 C41 H41B 113.4 . . ?
H41A C41 H41B 110.7 . . ?

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
O1 Tb1 N1 C11 5.4(8) . . . . ?
O2 Tb1 N1 C11 -155.5(8) . . . . ?
O5 Tb1 N1 C11 -180.0(7) . . . . ?
O7 Tb1 N1 C11 -80.1(8) . . . . ?
O8 Tb1 N1 C11 114.5(8) . . . . ?
O9 Tb1 N1 C11 75.8(8) . . . . ?
O6 Tb1 N1 C11 -21.7(11) . . . . ?
N3 Tb1 N1 C11 95.5(8) . . . . ?
Tb2 Tb1 N1 C11 -159.5(7) . . . . ?
O1 Tb1 N1 C12 -168.1(6) . . . . ?
O2 Tb1 N1 C12 31.0(6) . . . . ?
O5 Tb1 N1 C12 6.5(8) . . . . ?
O7 Tb1 N1 C12 106.4(6) . . . . ?
O8 Tb1 N1 C12 -59.0(6) . . . . ?
O9 Tb1 N1 C12 -97.6(6) . . . . ?
O6 Tb1 N1 C12 164.8(5) . . . . ?
N3 Tb1 N1 C12 -78.0(6) . . . . ?
Tb2 Tb1 N1 C12 27.0(6) . . . . ?
C2 C1 O1 Tb1 23.5(18) . . . . ?
C10 C1 O1 Tb1 -159.0(9) . . . . ?
O2 Tb1 O1 C1 12.6(15) . . . . ?
O5 Tb1 O1 C1 163.9(10) . . . . ?
O7 Tb1 O1 C1 74.7(13) . . . . ?
N1 Tb1 O1 C1 -21.4(12) . . . . ?
O8 Tb1 O1 C1 -93.4(12) . . . . ?
O9 Tb1 O1 C1 -139.5(12) . . . . ?
O6 Tb1 O1 C1 145.4(12) . . . . ?
N3 Tb1 O1 C1 -116.9(12) . . . . ?
Tb2 Tb1 O1 C1 91.9(15) . . . . ?
O1 Tb1 Tb2 O4 -1.2(10) . . . . ?
O2 Tb1 Tb2 O4 100.3(6) . . . . ?
O5 Tb1 Tb2 O4 -94.2(6) . . . . ?
O7 Tb1 Tb2 O4 16.4(7) . . . . ?
N1 Tb1 Tb2 O4 107.1(6) . . . . ?
O8 Tb1 Tb2 O4 -175.9(6) . . . . ?
O9 Tb1 Tb2 O4 -126.4(6) . . . . ?
O6 Tb1 Tb2 O4 -53.5(6) . . . . ?
N3 Tb1 Tb2 O4 -151.7(6) . . . . ?
O1 Tb1 Tb2 O5 93.0(8) . . . . ?
O2 Tb1 Tb2 O5 -165.6(4) . . . . ?
O7 Tb1 Tb2 O5 110.6(5) . . . . ?
N1 Tb1 Tb2 O5 -158.7(3) . . . . ?
O8 Tb1 Tb2 O5 -81.8(3) . . . . ?
O9 Tb1 Tb2 O5 -32.2(4) . . . . ?
O6 Tb1 Tb2 O5 40.6(3) . . . . ?
N3 Tb1 Tb2 O5 -57.5(3) . . . . ?
O1 Tb1 Tb2 O2 -101.4(9) . . . . ?
O5 Tb1 Tb2 O2 165.6(4) . . . . ?
O7 Tb1 Tb2 O2 -83.8(5) . . . . ?
N1 Tb1 Tb2 O2 6.9(3) . . . . ?
O8 Tb1 Tb2 O2 83.8(3) . . . . ?
O9 Tb1 Tb2 O2 133.3(4) . . . . ?
O6 Tb1 Tb2 O2 -153.8(3) . . . . ?
N3 Tb1 Tb2 O2 108.0(4) . . . . ?
O1 Tb1 Tb2 O11 7.1(8) . . . . ?
O2 Tb1 Tb2 O11 108.5(4) . . . . ?
O5 Tb1 Tb2 O11 -85.9(4) . . . . ?
O7 Tb1 Tb2 O11 24.6(5) . . . . ?
N1 Tb1 Tb2 O11 115.4(3) . . . . ?
O8 Tb1 Tb2 O11 -167.7(3) . . . . ?
O9 Tb1 Tb2 O11 -118.2(3) . . . . ?
O6 Tb1 Tb2 O11 -45.3(3) . . . . ?
N3 Tb1 Tb2 O11 -143.5(3) . . . . ?
O1 Tb1 Tb2 O12 -139.2(8) . . . . ?
O2 Tb1 Tb2 O12 -37.8(4) . . . . ?
O5 Tb1 Tb2 O12 127.8(3) . . . . ?
O7 Tb1 Tb2 O12 -121.6(4) . . . . ?
N1 Tb1 Tb2 O12 -30.9(3) . . . . ?
O8 Tb1 Tb2 O12 46.0(3) . . . . ?
O9 Tb1 Tb2 O12 95.6(3) . . . . ?
O6 Tb1 Tb2 O12 168.4(3) . . . . ?
N3 Tb1 Tb2 O12 70.3(3) . . . . ?
O1 Tb1 Tb2 N2 99.7(8) . . . . ?
O2 Tb1 Tb2 N2 -158.9(4) . . . . ?
O5 Tb1 Tb2 N2 6.7(4) . . . . ?
O7 Tb1 Tb2 N2 117.2(5) . . . . ?
N1 Tb1 Tb2 N2 -152.1(3) . . . . ?
O8 Tb1 Tb2 N2 -75.1(3) . . . . ?
O9 Tb1 Tb2 N2 -25.6(3) . . . . ?
O6 Tb1 Tb2 N2 47.3(3) . . . . ?
N3 Tb1 Tb2 N2 -50.9(3) . . . . ?
O1 Tb1 Tb2 O13 173.0(8) . . . . ?
O2 Tb1 Tb2 O13 -85.6(3) . . . . ?
O5 Tb1 Tb2 O13 80.0(3) . . . . ?
O7 Tb1 Tb2 O13 -169.4(4) . . . . ?
N1 Tb1 Tb2 O13 -78.7(3) . . . . ?
O8 Tb1 Tb2 O13 -1.8(3) . . . . ?
O9 Tb1 Tb2 O13 47.7(3) . . . . ?
O6 Tb1 Tb2 O13 120.6(3) . . . . ?
N3 Tb1 Tb2 O13 22.4(3) . . . . ?
O1 Tb1 Tb2 O3 -65.3(8) . . . . ?
O2 Tb1 Tb2 O3 36.1(3) . . . . ?
O5 Tb1 Tb2 O3 -158.3(3) . . . . ?
O7 Tb1 Tb2 O3 -47.8(4) . . . . ?
N1 Tb1 Tb2 O3 43.0(3) . . . . ?
O8 Tb1 Tb2 O3 119.9(3) . . . . ?
O9 Tb1 Tb2 O3 169.4(3) . . . . ?
O6 Tb1 Tb2 O3 -117.7(3) . . . . ?
N3 Tb1 Tb2 O3 144.1(3) . . . . ?
O1 Tb1 Tb2 N4 -164.3(8) . . . . ?
O2 Tb1 Tb2 N4 -62.9(3) . . . . ?
O5 Tb1 Tb2 N4 102.7(3) . . . . ?
O7 Tb1 Tb2 N4 -146.8(4) . . . . ?
N1 Tb1 Tb2 N4 -56.0(3) . . . . ?
O8 Tb1 Tb2 N4 20.9(3) . . . . ?
O9 Tb1 Tb2 N4 70.4(3) . . . . ?
O6 Tb1 Tb2 N4 143.3(3) . . . . ?
N3 Tb1 Tb2 N4 45.1(3) . . . . ?
O1 Tb1 O2 C14 -9.0(10) . . . . ?
O5 Tb1 O2 C14 -170.9(8) . . . . ?
O7 Tb1 O2 C14 -73.9(8) . . . . ?
N1 Tb1 O2 C14 24.3(7) . . . . ?
O8 Tb1 O2 C14 102.1(8) . . . . ?
O9 Tb1 O2 C14 134.0(7) . . . . ?
O6 Tb1 O2 C14 -131.0(7) . . . . ?
N3 Tb1 O2 C14 116.0(7) . . . . ?
Tb2 Tb1 O2 C14 -162.2(9) . . . . ?
O1 Tb1 O2 Tb2 153.2(4) . . . . ?
O5 Tb1 O2 Tb2 -8.8(2) . . . . ?
O7 Tb1 O2 Tb2 88.2(5) . . . . ?
N1 Tb1 O2 Tb2 -173.5(3) . . . . ?
O8 Tb1 O2 Tb2 -95.7(3) . . . . ?
O9 Tb1 O2 Tb2 -63.8(4) . . . . ?
O6 Tb1 O2 Tb2 31.1(4) . . . . ?
N3 Tb1 O2 Tb2 -81.9(3) . . . . ?
O4 Tb2 O2 C14 21.6(9) . . . . ?
O5 Tb2 O2 C14 173.0(7) . . . . ?
O11 Tb2 O2 C14 96.9(7) . . . . ?
O12 Tb2 O2 C14 -51.5(7) . . . . ?
N2 Tb2 O2 C14 -161.1(6) . . . . ?
O13 Tb2 O2 C14 -102.2(7) . . . . ?
O3 Tb2 O2 C14 24.1(6) . . . . ?
N4 Tb2 O2 C14 -76.4(7) . . . . ?
Tb1 Tb2 O2 C14 164.1(8) . . . . ?
O4 Tb2 O2 Tb1 -142.5(4) . . . . ?
O5 Tb2 O2 Tb1 8.9(2) . . . . ?
O11 Tb2 O2 Tb1 -67.2(3) . . . . ?
O12 Tb2 O2 Tb1 144.4(3) . . . . ?
N2 Tb2 O2 Tb1 34.8(6) . . . . ?
O13 Tb2 O2 Tb1 93.7(3) . . . . ?
O3 Tb2 O2 Tb1 -140.0(4) . . . . ?
N4 Tb2 O2 Tb1 119.5(3) . . . . ?
O4 Tb2 N2 C30 -3.2(10) . . . . ?
O5 Tb2 N2 C30 -156.7(10) . . . . ?
O2 Tb2 N2 C30 178.5(8) . . . . ?
O11 Tb2 N2 C30 -82.1(10) . . . . ?
O12 Tb2 N2 C30 77.1(10) . . . . ?
O13 Tb2 N2 C30 116.1(10) . . . . ?
O3 Tb2 N2 C30 -10.7(13) . . . . ?
N4 Tb2 N2 C30 95.2(10) . . . . ?
Tb1 Tb2 N2 C30 -160.7(9) . . . . ?
O4 Tb2 N2 C31 179.2(8) . . . . ?
O5 Tb2 N2 C31 25.6(7) . . . . ?
O2 Tb2 N2 C31 0.9(10) . . . . ?
O11 Tb2 N2 C31 100.3(7) . . . . ?
O12 Tb2 N2 C31 -100.5(7) . . . . ?
O13 Tb2 N2 C31 -61.6(7) . . . . ?
O3 Tb2 N2 C31 171.7(6) . . . . ?
N4 Tb2 N2 C31 -82.4(7) . . . . ?
Tb1 Tb2 N2 C31 21.7(8) . . . . ?
O1 C1 C2 C3 174.9(9) . . . . ?
C10 C1 C2 C3 -2.6(14) . . . . ?
O1 C1 C2 C11 -1.8(15) . . . . ?
C10 C1 C2 C11 -179.3(9) . . . . ?
O1 Tb1 N3 O10 123(27) . . . . ?
O2 Tb1 N3 O10 -29(27) . . . . ?
O5 Tb1 N3 O10 -94(27) . . . . ?
O7 Tb1 N3 O10 -153(26) . . . . ?
N1 Tb1 N3 O10 49(27) . . . . ?
O8 Tb1 N3 O10 3(27) . . . . ?
O9 Tb1 N3 O10 -176(100) . . . . ?
O6 Tb1 N3 O10 -157(27) . . . . ?
Tb2 Tb1 N3 O10 -65(27) . . . . ?
O1 Tb1 N3 O9 -61.1(7) . . . . ?
O2 Tb1 N3 O9 146.8(6) . . . . ?
O5 Tb1 N3 O9 82.3(7) . . . . ?
O7 Tb1 N3 O9 23(2) . . . . ?
N1 Tb1 N3 O9 -134.4(7) . . . . ?
O8 Tb1 N3 O9 179.5(11) . . . . ?
O6 Tb1 N3 O9 19.4(7) . . . . ?
Tb2 Tb1 N3 O9 111.5(6) . . . . ?
O1 Tb1 N3 O8 119.4(7) . . . . ?
O2 Tb1 N3 O8 -32.7(7) . . . . ?
O5 Tb1 N3 O8 -97.3(7) . . . . ?
O7 Tb1 N3 O8 -156.4(17) . . . . ?
N1 Tb1 N3 O8 46.1(7) . . . . ?
O9 Tb1 N3 O8 -179.5(11) . . . . ?
O6 Tb1 N3 O8 -160.2(7) . . . . ?
Tb2 Tb1 N3 O8 -68.1(7) . . . . ?
O4 Tb2 O3 C15 158.6(7) . . . . ?
O5 Tb2 O3 C15 -56.8(7) . . . . ?
O2 Tb2 O3 C15 -19.9(6) . . . . ?
O11 Tb2 O3 C15 -116.2(7) . . . . ?
O12 Tb2 O3 C15 68.2(6) . . . . ?
N2 Tb2 O3 C15 165.9(6) . . . . ?
O13 Tb2 O3 C15 51.0(7) . . . . ?
N4 Tb2 O3 C15 62.1(7) . . . . ?
Tb1 Tb2 O3 C15 -41.4(6) . . . . ?
O4 Tb2 O3 C19 -18.5(9) . . . . ?
O5 Tb2 O3 C19 126.2(9) . . . . ?
O2 Tb2 O3 C19 163.1(10) . . . . ?
O11 Tb2 O3 C19 66.8(9) . . . . ?
O12 Tb2 O3 C19 -108.8(9) . . . . ?
N2 Tb2 O3 C19 -11.1(12) . . . . ?
O13 Tb2 O3 C19 -126.0(9) . . . . ?
N4 Tb2 O3 C19 -115.0(9) . . . . ?
Tb1 Tb2 O3 C19 141.5(9) . . . . ?
C1 C2 C3 C4 -178.3(10) . . . . ?
C11 C2 C3 C4 -1.5(14) . . . . ?
C1 C2 C3 C8 -0.3(14) . . . . ?
C11 C2 C3 C8 176.5(9) . . . . ?
O4 Tb2 N4 O12 -64.1(7) . . . . ?
O5 Tb2 N4 O12 146.1(6) . . . . ?
O2 Tb2 N4 O12 79.1(6) . . . . ?
O11 Tb2 N4 O12 26(2) . . . . ?
N2 Tb2 N4 O12 -135.9(7) . . . . ?
O13 Tb2 N4 O12 172.1(11) . . . . ?
O3 Tb2 N4 O12 14.0(7) . . . . ?
Tb1 Tb2 N4 O12 109.7(6) . . . . ?
O4 Tb2 N4 O14 42(13) . . . . ?
O5 Tb2 N4 O14 -108(13) . . . . ?
O2 Tb2 N4 O14 -175(13) . . . . ?
O11 Tb2 N4 O14 131(13) . . . . ?
O12 Tb2 N4 O14 106(13) . . . . ?
N2 Tb2 N4 O14 -30(13) . . . . ?
O13 Tb2 N4 O14 -82(13) . . . . ?
O3 Tb2 N4 O14 120(13) . . . . ?
Tb1 Tb2 N4 O14 -145(13) . . . . ?
O4 Tb2 N4 O13 123.9(7) . . . . ?
O5 Tb2 N4 O13 -25.9(7) . . . . ?
O2 Tb2 N4 O13 -92.9(7) . . . . ?
O11 Tb2 N4 O13 -146.3(19) . . . . ?
O12 Tb2 N4 O13 -172.1(11) . . . . ?
N2 Tb2 N4 O13 52.0(7) . . . . ?
O3 Tb2 N4 O13 -158.0(7) . . . . ?
Tb1 Tb2 N4 O13 -62.3(7) . . . . ?
O5 Tb2 O4 C20 41.3(15) . . . . ?
O2 Tb2 O4 C20 176.3(12) . . . . ?
O11 Tb2 O4 C20 98.8(14) . . . . ?
O12 Tb2 O4 C20 -112.2(14) . . . . ?
N2 Tb2 O4 C20 -2.1(13) . . . . ?
O13 Tb2 O4 C20 -66.9(14) . . . . ?
O3 Tb2 O4 C20 173.9(14) . . . . ?
N4 Tb2 O4 C20 -89.7(14) . . . . ?
Tb1 Tb2 O4 C20 106.8(13) . . . . ?
C8 C3 C4 C5 1.4(15) . . . . ?
C2 C3 C4 C5 179.3(10) . . . . ?
O4 Tb2 O5 C33 -9.2(9) . . . . ?
O2 Tb2 O5 C33 -162.3(8) . . . . ?
O11 Tb2 O5 C33 -68.3(8) . . . . ?
O12 Tb2 O5 C33 136.6(8) . . . . ?
N2 Tb2 O5 C33 32.6(8) . . . . ?
O13 Tb2 O5 C33 108.2(8) . . . . ?
O3 Tb2 O5 C33 -126.4(8) . . . . ?
N4 Tb2 O5 C33 119.2(8) . . . . ?
Tb1 Tb2 O5 C33 -153.6(9) . . . . ?
O4 Tb2 O5 Tb1 144.4(4) . . . . ?
O2 Tb2 O5 Tb1 -8.7(2) . . . . ?
O11 Tb2 O5 Tb1 85.3(3) . . . . ?
O12 Tb2 O5 Tb1 -69.9(4) . . . . ?
N2 Tb2 O5 Tb1 -173.8(3) . . . . ?
O13 Tb2 O5 Tb1 -98.3(3) . . . . ?
O3 Tb2 O5 Tb1 27.1(4) . . . . ?
N4 Tb2 O5 Tb1 -87.2(3) . . . . ?
O1 Tb1 O5 C33 1.0(8) . . . . ?
O2 Tb1 O5 C33 163.9(7) . . . . ?
O7 Tb1 O5 C33 88.6(7) . . . . ?
N1 Tb1 O5 C33 -170.4(6) . . . . ?
O8 Tb1 O5 C33 -107.5(7) . . . . ?
O9 Tb1 O5 C33 -55.6(7) . . . . ?
O6 Tb1 O5 C33 21.2(6) . . . . ?
N3 Tb1 O5 C33 -81.4(7) . . . . ?
Tb2 Tb1 O5 C33 155.1(8) . . . . ?
O1 Tb1 O5 Tb2 -154.1(4) . . . . ?
O2 Tb1 O5 Tb2 8.8(2) . . . . ?
O7 Tb1 O5 Tb2 -66.5(4) . . . . ?
N1 Tb1 O5 Tb2 34.5(5) . . . . ?
O8 Tb1 O5 Tb2 97.4(3) . . . . ?
O9 Tb1 O5 Tb2 149.3(3) . . . . ?
O6 Tb1 O5 Tb2 -133.9(3) . . . . ?
N3 Tb1 O5 Tb2 123.5(3) . . . . ?
C3 C4 C5 C6 -3.4(17) . . . . ?
O1 Tb1 O6 C38 -20.3(9) . . . . ?
O2 Tb1 O6 C38 130.2(9) . . . . ?
O5 Tb1 O6 C38 171.8(10) . . . . ?
O7 Tb1 O6 C38 70.1(9) . . . . ?
N1 Tb1 O6 C38 5.9(12) . . . . ?
O8 Tb1 O6 C38 -121.0(9) . . . . ?
O9 Tb1 O6 C38 -102.1(9) . . . . ?
N3 Tb1 O6 C38 -110.7(9) . . . . ?
Tb2 Tb1 O6 C38 147.5(9) . . . . ?
O1 Tb1 O6 C34 148.7(7) . . . . ?
O2 Tb1 O6 C34 -60.7(7) . . . . ?
O5 Tb1 O6 C34 -19.1(7) . . . . ?
O7 Tb1 O6 C34 -120.9(8) . . . . ?
N1 Tb1 O6 C34 175.0(6) . . . . ?
O8 Tb1 O6 C34 48.1(8) . . . . ?
O9 Tb1 O6 C34 66.9(7) . . . . ?
N3 Tb1 O6 C34 58.3(7) . . . . ?
Tb2 Tb1 O6 C34 -43.5(7) . . . . ?
C4 C5 C6 C7 3.7(17) . . . . ?
C5 C6 C7 C8 -1.9(18) . . . . ?
O1 Tb1 O7 C41 -72.7(14) . . . . ?
O2 Tb1 O7 C41 76.0(14) . . . . ?
O5 Tb1 O7 C41 144.3(14) . . . . ?
N1 Tb1 O7 C41 0.1(14) . . . . ?
O8 Tb1 O7 C41 62(2) . . . . ?
O9 Tb1 O7 C41 -140.9(13) . . . . ?
O6 Tb1 O7 C41 -153.5(15) . . . . ?
N3 Tb1 O7 C41 -157.4(17) . . . . ?
Tb2 Tb1 O7 C41 111.8(14) . . . . ?
O10 N3 O8 Tb1 -179.9(10) . . . . ?
O9 N3 O8 Tb1 -0.4(11) . . . . ?
O1 Tb1 O8 N3 -63.9(7) . . . . ?
O2 Tb1 O8 N3 149.4(7) . . . . ?
O5 Tb1 O8 N3 80.0(7) . . . . ?
O7 Tb1 O8 N3 163.2(15) . . . . ?
N1 Tb1 O8 N3 -132.8(7) . . . . ?
O9 Tb1 O8 N3 0.3(6) . . . . ?
O6 Tb1 O8 N3 23.5(8) . . . . ?
Tb2 Tb1 O8 N3 114.6(6) . . . . ?
C6 C7 C8 C9 177.6(11) . . . . ?
C6 C7 C8 C3 -0.1(17) . . . . ?
C4 C3 C8 C7 0.4(15) . . . . ?
C2 C3 C8 C7 -177.7(10) . . . . ?
C4 C3 C8 C9 -177.3(10) . . . . ?
C2 C3 C8 C9 4.5(14) . . . . ?
O10 N3 O9 Tb1 179.8(11) . . . . ?
O8 N3 O9 Tb1 0.4(10) . . . . ?
O1 Tb1 O9 N3 117.1(7) . . . . ?
O2 Tb1 O9 N3 -42.4(8) . . . . ?
O5 Tb1 O9 N3 -93.6(7) . . . . ?
O7 Tb1 O9 N3 -172.4(7) . . . . ?
N1 Tb1 O9 N3 50.6(7) . . . . ?
O8 Tb1 O9 N3 -0.3(6) . . . . ?
O6 Tb1 O9 N3 -160.0(7) . . . . ?
Tb2 Tb1 O9 N3 -75.5(7) . . . . ?
C7 C8 C9 C10 176.1(11) . . . . ?
C3 C8 C9 C10 -6.2(16) . . . . ?
C8 C9 C10 C1 3.3(17) . . . . ?
O1 C1 C10 C9 -176.5(10) . . . . ?
C2 C1 C10 C9 1.2(15) . . . . ?
C12 N1 C11 C2 179.1(9) . . . . ?
Tb1 N1 C11 C2 5.8(14) . . . . ?
C1 C2 C11 N1 -10.8(15) . . . . ?
C3 C2 C11 N1 172.4(9) . . . . ?
O4 Tb2 O11 C39 -6.9(17) . . . . ?
O5 Tb2 O11 C39 139.8(17) . . . . ?
O2 Tb2 O11 C39 -151.1(17) . . . . ?
O12 Tb2 O11 C39 -78.0(18) . . . . ?
N2 Tb2 O11 C39 63.6(17) . . . . ?
O13 Tb2 O11 C39 129.0(17) . . . . ?
O3 Tb2 O11 C39 -85.8(17) . . . . ?
N4 Tb2 O11 C39 -98(3) . . . . ?
Tb1 Tb2 O11 C39 176.2(17) . . . . ?
O14 N4 O12 Tb2 -175.9(9) . . . . ?
O13 N4 O12 Tb2 7.6(10) . . . . ?
O4 Tb2 O12 N4 116.9(7) . . . . ?
O5 Tb2 O12 N4 -42.1(8) . . . . ?
O2 Tb2 O12 N4 -98.1(6) . . . . ?
O11 Tb2 O12 N4 -173.3(6) . . . . ?
N2 Tb2 O12 N4 47.0(7) . . . . ?
O13 Tb2 O12 N4 -4.5(6) . . . . ?
O3 Tb2 O12 N4 -165.5(7) . . . . ?
Tb1 Tb2 O12 N4 -77.5(7) . . . . ?
C11 N1 C12 C13 110.0(9) . . . . ?
Tb1 N1 C12 C13 -75.6(8) . . . . ?
O12 N4 O13 Tb2 -7.4(10) . . . . ?
O14 N4 O13 Tb2 175.9(9) . . . . ?
O4 Tb2 O13 N4 -62.1(7) . . . . ?
O5 Tb2 O13 N4 155.2(7) . . . . ?
O2 Tb2 O13 N4 85.6(7) . . . . ?
O11 Tb2 O13 N4 165.8(9) . . . . ?
O12 Tb2 O13 N4 4.3(6) . . . . ?
N2 Tb2 O13 N4 -125.2(7) . . . . ?
O3 Tb2 O13 N4 25.8(8) . . . . ?
Tb1 Tb2 O13 N4 120.3(6) . . . . ?
N1 C12 C13 C18 -115.5(11) . . . . ?
N1 C12 C13 C14 67.2(12) . . . . ?
Tb1 O2 C14 C13 -42.4(13) . . . . ?
Tb2 O2 C14 C13 156.8(8) . . . . ?
Tb1 O2 C14 C15 133.8(8) . . . . ?
Tb2 O2 C14 C15 -27.0(11) . . . . ?
C18 C13 C14 O2 177.6(10) . . . . ?
C12 C13 C14 O2 -4.9(15) . . . . ?
C18 C13 C14 C15 1.5(16) . . . . ?
C12 C13 C14 C15 179.0(9) . . . . ?
O2 C14 C15 C16 -177.0(9) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
O2 C14 C15 O3 6.6(13) . . . . ?
C13 C14 C15 O3 -177.2(9) . . . . ?
C19 O3 C15 C16 15.6(15) . . . . ?
Tb2 O3 C15 C16 -161.8(9) . . . . ?
C19 O3 C15 C14 -168.2(10) . . . . ?
Tb2 O3 C15 C14 14.4(10) . . . . ?
C14 C15 C16 C17 0.5(17) . . . . ?
O3 C15 C16 C17 176.5(11) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C14 C13 C18 C17 -2.0(18) . . . . ?
C12 C13 C18 C17 -179.4(12) . . . . ?
Tb2 O4 C20 C21 6(2) . . . . ?
Tb2 O4 C20 C29 -169.3(10) . . . . ?
O4 C20 C21 C22 178.0(11) . . . . ?
C29 C20 C21 C22 -6.7(16) . . . . ?
O4 C20 C21 C30 -4.1(17) . . . . ?
C29 C20 C21 C30 171.3(10) . . . . ?
C20 C21 C22 C27 8.0(17) . . . . ?
C30 C21 C22 C27 -169.8(11) . . . . ?
C20 C21 C22 C23 -175.3(11) . . . . ?
C30 C21 C22 C23 6.9(17) . . . . ?
C27 C22 C23 C24 0.6(18) . . . . ?
C21 C22 C23 C24 -176.2(12) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C23 C22 C27 C28 178.8(11) . . . . ?
C21 C22 C27 C28 -4.2(17) . . . . ?
C23 C22 C27 C26 -0.8(17) . . . . ?
C21 C22 C27 C26 176.1(11) . . . . ?
C25 C26 C27 C28 -177.5(13) . . . . ?
C25 C26 C27 C22 2.2(19) . . . . ?
C22 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 C29 179.2(13) . . . . ?
C27 C28 C29 C20 2(2) . . . . ?
O4 C20 C29 C28 177.8(12) . . . . ?
C21 C20 C29 C28 2.1(19) . . . . ?
C31 N2 C30 C21 -177.5(11) . . . . ?
Tb2 N2 C30 C21 4.9(18) . . . . ?
C20 C21 C30 N2 -1.0(18) . . . . ?
C22 C21 C30 N2 177.0(11) . . . . ?
C30 N2 C31 C32 110.0(10) . . . . ?
Tb2 N2 C31 C32 -72.0(9) . . . . ?
N2 C31 C32 C37 -113.4(11) . . . . ?
N2 C31 C32 C33 69.0(12) . . . . ?
Tb2 O5 C33 C32 -49.5(12) . . . . ?
Tb1 O5 C33 C32 159.5(7) . . . . ?
Tb2 O5 C33 C34 127.8(8) . . . . ?
Tb1 O5 C33 C34 -23.2(12) . . . . ?
C37 C32 C33 O5 177.2(9) . . . . ?
C31 C32 C33 O5 -5.1(14) . . . . ?
C37 C32 C33 C34 -0.2(15) . . . . ?
C31 C32 C33 C34 177.5(9) . . . . ?
C38 O6 C34 C35 5.4(16) . . . . ?
Tb1 O6 C34 C35 -165.0(10) . . . . ?
C38 O6 C34 C33 -174.6(9) . . . . ?
Tb1 O6 C34 C33 14.9(11) . . . . ?
O5 C33 C34 C35 -175.9(11) . . . . ?
C32 C33 C34 C35 1.6(17) . . . . ?
O5 C33 C34 O6 4.2(13) . . . . ?
C32 C33 C34 O6 -178.4(9) . . . . ?
O6 C34 C35 C36 176.6(12) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C33 C32 C37 C36 0.8(18) . . . . ?
C31 C32 C37 C36 -176.9(11) . . . . ?
C35 C36 C37 C32 -3(2) . . . . ?
Tb2 O11 C39 C40 -141.0(17) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?
Tb1 O7 C41 C42 -144.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.39 2.858(16) 115.5 .
O11 H11A O7 0.85 2.11 2.938(18) 163.4 .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.264
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lsvy5
_database_code_depnum_ccdc_archive 'CCDC 1483658'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H89 N9 O28 Yb4'
_chemical_formula_sum            'C89 H89 N9 O28 Yb4'
_chemical_formula_weight         2424.86

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.729(2)
_cell_length_b                   13.218(2)
_cell_length_c                   15.420(3)
_cell_angle_alpha                90.156(7)
_cell_angle_beta                 100.967(7)
_cell_angle_gamma                111.165(7)
_cell_volume                     2182.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1190
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55530
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.56
_reflns_number_total             10096
_reflns_number_gt                7778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       "SAINT (Bruker, 2005)'"
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. During the refinement,
 Thermal motion of C43 and C44,C45 and C46, C41 and O7 are restrained by
 'delu'and 'simu'.DFIX restraint was used for reasoned band distance O7 and
 H7a, O11 and H11a, C41 and C42, C42 and H42b, C42 and H41a, C42 and H41b, 
 H7a and H11a.DANG restraint was used for reasoned band distance H7a and C41, 
 H11a and C39,H7a and Yb1,H11a and Yb2, C42 and O7.EADP restraint was used 
 for C43 and N5, C41 and C42.Hydrogen atoms
 were placed in idealized positions
 and updated with each cycle of 
refinement.
;

_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)+(0.0692P)²+4.0104P] 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         10065
_refine_ls_number_parameters     590
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.048
_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
Yb1 Yb 0.68145(2) 0.372287(19) 0.295878(16) 0.03492(9) Uani 1 1 d D A -1
N1 N 0.6181(4) 0.3149(4) 0.4313(3) 0.0354(10) Uani 1 1 d . A -1
C1 C 0.7046(6) 0.1483(5) 0.3693(4) 0.0434(14) Uani 1 1 d . A -1
O1 O 0.6947(6) 0.2155(4) 0.3090(3) 0.0614(14) Uani 1 1 d . A -1
Yb2 Yb 0.75716(2) 0.669404(19) 0.273533(15) 0.03280(8) Uani 1 1 d D A -1
O2 O 0.7084(4) 0.5333(3) 0.3664(2) 0.0338(8) Uani 1 1 d . A -1
N2 N 0.7143(4) 0.7147(4) 0.1227(3) 0.0387(11) Uani 1 1 d . A -1
C2 C 0.6705(5) 0.1518(4) 0.4504(4) 0.0384(13) Uani 1 1 d . A -1
N3 N 0.4379(6) 0.2818(5) 0.1906(4) 0.0554(15) Uani 1 1 d . A -1
O3 O 0.8788(4) 0.7239(3) 0.4281(3) 0.0452(10) Uani 1 1 d . A -1
C3 C 0.6762(5) 0.0690(5) 0.5111(4) 0.0406(14) Uani 1 1 d . A -1
N4 N 0.5383(5) 0.6954(5) 0.3006(4) 0.0485(13) Uani 1 1 d . A -1
O4 O 0.8679(4) 0.8366(3) 0.2707(3) 0.0504(11) Uani 1 1 d . A -1
C4 C 0.6436(6) 0.0646(6) 0.5939(5) 0.0535(17) Uani 1 1 d . A -1
H4 H 0.6180 0.1182 0.6131 0.064 Uiso 1 1 calc R A -1
O5 O 0.6983(4) 0.5042(3) 0.1984(2) 0.0367(9) Uani 1 1 d . A -1
C5 C 0.6484(7) -0.0171(7) 0.6476(6) 0.065(2) Uani 1 1 d . A -1
H5 H 0.6276 -0.0174 0.7029 0.078 Uiso 1 1 calc R A -1
O6 O 0.8028(5) 0.3634(4) 0.1826(3) 0.0570(12) Uani 1 1 d . A -1
C6 C 0.6845(7) -0.1000(6) 0.6197(6) 0.064(2) Uani 1 1 d . A -1
H6 H 0.6846 -0.1566 0.6553 0.077 Uiso 1 1 calc R A -1
C7 C 0.7185(7) -0.0971(5) 0.5418(6) 0.059(2) Uani 1 1 d . A -1
H7 H 0.7437 -0.1516 0.5238 0.071 Uiso 1 1 calc R A -1
O7 O 0.90889(12) 0.4460(5) 0.3547(5) 0.106(2) Uani 1 1 d DU A -1
H7A H 0.9429 0.4397 0.3124 0.127 Uiso 1 1 d RD A -1
O8 O 0.4619(4) 0.3382(5) 0.2622(3) 0.0567(12) Uani 1 1 d . A -1
C8 C 0.7172(6) -0.0134(5) 0.4862(5) 0.0458(15) Uani 1 1 d . A -1
O9 O 0.5280(5) 0.2686(4) 0.1668(3) 0.0606(13) Uani 1 1 d . A -1
C9 C 0.7563(7) -0.0096(5) 0.4048(5) 0.0548(18) Uani 1 1 d . A -1
H9 H 0.7858 -0.0622 0.3893 0.066 Uiso 1 1 calc R A -1
C10 C 0.7525(7) 0.0677(5) 0.3489(5) 0.0518(17) Uani 1 1 d . A -1
H10 H 0.7813 0.0688 0.2965 0.062 Uiso 1 1 calc R A -1
O10 O 0.3322(6) 0.2418(6) 0.1489(4) 0.096(2) Uani 1 1 d . A -1
C11 C 0.6216(6) 0.2319(5) 0.4738(4) 0.0381(13) Uani 1 1 d . A -1
H11 H 0.5892 0.2225 0.5250 0.046 Uiso 1 1 calc R A -1
O11 O 0.9483(3) 0.6439(4) 0.2753(4) 0.0692(15) Uani 1 1 d D A -1
H11A H 0.9497 0.5848 0.2966 0.083 Uiso 1 1 d RD A -1
O12 O 0.6410(5) 0.7366(4) 0.3531(4) 0.0613(13) Uani 1 1 d . A -1
C12 C 0.5634(5) 0.3837(5) 0.4705(4) 0.0383(13) Uani 1 1 d . A -1
H12A H 0.5209 0.3461 0.5159 0.046 Uiso 1 1 calc R A -1
H12B H 0.5025 0.3979 0.4252 0.046 Uiso 1 1 calc R A -1
O13 O 0.5339(4) 0.6316(5) 0.2387(3) 0.0647(14) Uani 1 1 d . A -1
C13 C 0.6656(5) 0.4903(5) 0.5108(4) 0.0365(12) Uani 1 1 d . A -1
C14 C 0.7313(5) 0.5591(4) 0.4551(4) 0.0322(12) Uani 1 1 d . A -1
O14 O 0.4464(5) 0.7136(5) 0.3100(4) 0.0814(18) Uani 1 1 d . A -1
C15 C 0.8249(6) 0.6593(5) 0.4903(4) 0.0375(13) Uani 1 1 d . A -1
C16 C 0.8547(7) 0.6872(5) 0.5808(4) 0.0487(16) Uani 1 1 d . A -1
H16 H 0.9184 0.7525 0.6043 0.058 Uiso 1 1 calc R A -1
C17 C 0.7897(8) 0.6179(6) 0.6351(4) 0.0581(19) Uani 1 1 d . A -1
H17 H 0.8092 0.6366 0.6958 0.070 Uiso 1 1 calc R A -1
C18 C 0.6949(7) 0.5198(5) 0.6010(4) 0.0505(16) Uani 1 1 d . A -1
H18 H 0.6508 0.4738 0.6387 0.061 Uiso 1 1 calc R A -1
C19 C 0.9913(6) 0.8148(6) 0.4599(5) 0.0540(18) Uani 1 1 d . A -1
H19A H 1.0163 0.8142 0.5228 0.081 Uiso 1 1 calc R A -1
H19B H 0.9775 0.8809 0.4466 0.081 Uiso 1 1 calc R A -1
H19C H 1.0558 0.8105 0.4316 0.081 Uiso 1 1 calc R A -1
C20 C 0.9003(6) 0.9168(5) 0.2194(4) 0.0407(13) Uani 1 1 d . A -1
C21 C 0.8447(5) 0.9092(5) 0.1306(4) 0.0378(13) Uani 1 1 d . A -1
C22 C 0.8840(6) 1.0020(5) 0.0794(4) 0.0422(14) Uani 1 1 d . A -1
C23 C 0.8287(7) 1.0045(6) -0.0097(5) 0.0565(18) Uani 1 1 d . A -1
H23 H 0.7616 0.9437 -0.0379 0.068 Uiso 1 1 calc R A -1
C24 C 0.8713(8) 1.0940(7) -0.0557(6) 0.066(2) Uani 1 1 d . A -1
H24 H 0.8314 1.0937 -0.1140 0.079 Uiso 1 1 calc R A -1
C25 C 0.9744(8) 1.1866(6) -0.0167(6) 0.063(2) Uani 1 1 d . A -1
H25 H 1.0044 1.2462 -0.0492 0.076 Uiso 1 1 calc R A -1
C26 C 1.0295(7) 1.1876(5) 0.0692(6) 0.0544(18) Uani 1 1 d . A -1
H26 H 1.0977 1.2486 0.0956 0.065 Uiso 1 1 calc R A -1
C27 C 0.9849(6) 1.0976(5) 0.1191(5) 0.0467(15) Uani 1 1 d . A -1
C28 C 1.0424(7) 1.1014(5) 0.2082(5) 0.0558(18) Uani 1 1 d . A -1
H28 H 1.1100 1.1635 0.2335 0.067 Uiso 1 1 calc R A -1
C29 C 1.0010(7) 1.0156(5) 0.2589(5) 0.0543(17) Uani 1 1 d . A -1
H29 H 1.0378 1.0212 0.3186 0.065 Uiso 1 1 calc R A -1
C30 C 0.7532(6) 0.8072(5) 0.0884(4) 0.0403(14) Uani 1 1 d . A -1
H30 H 0.7177 0.8079 0.0292 0.048 Uiso 1 1 calc R A -1
C31 C 0.6256(6) 0.6219(5) 0.0608(4) 0.0456(15) Uani 1 1 d . A -1
H31A H 0.5522 0.5849 0.0852 0.055 Uiso 1 1 calc R A -1
H31B H 0.5991 0.6480 0.0046 0.055 Uiso 1 1 calc R A -1
C32 C 0.6890(6) 0.5450(5) 0.0469(4) 0.0475(16) Uani 1 1 d . A -1
C33 C 0.7229(6) 0.4891(5) 0.1188(4) 0.0414(14) Uani 1 1 d . A -1
C34 C 0.7809(7) 0.4163(6) 0.1073(5) 0.0525(17) Uani 1 1 d . A -1
C35 C 0.8109(10) 0.4016(7) 0.0274(6) 0.079(3) Uani 1 1 d . A -1
H35 H 0.8513 0.3540 0.0205 0.095 Uiso 1 1 calc R A -1
C36 C 0.7804(11) 0.4579(8) -0.0414(6) 0.090(3) Uani 1 1 d . A -1
H36 H 0.8018 0.4489 -0.0952 0.108 Uiso 1 1 calc R A -1
C37 C 0.7187(8) 0.5278(6) -0.0338(5) 0.063(2) Uani 1 1 d . A -1
H37 H 0.6971 0.5634 -0.0825 0.076 Uiso 1 1 calc R A -1
C38 C 0.8779(9) 0.2977(8) 0.1818(7) 0.080(3) Uani 1 1 d . A -1
H38A H 0.8364 0.2391 0.1364 0.121 Uiso 1 1 calc R A -1
H38B H 0.8894 0.2687 0.2383 0.121 Uiso 1 1 calc R A -1
H38C H 0.9577 0.3418 0.1699 0.121 Uiso 1 1 calc R A -1
C39 C 1.0709(9) 0.7253(6) 0.2665(9) 0.116(4) Uani 1 1 d D A -1
H39A H 1.0594 0.7775 0.2250 0.139 Uiso 1 1 calc R A -1
H39B H 1.1167 0.7643 0.3234 0.139 Uiso 1 1 calc R A -1
C40 C 1.1367(12) 0.6662(13) 0.2351(12) 0.152(6) Uani 1 1 d . A -1
H40A H 1.2166 0.7158 0.2273 0.228 Uiso 1 1 calc R A -1
H40B H 1.0895 0.6271 0.1794 0.228 Uiso 1 1 calc R A -1
H40C H 1.1485 0.6158 0.2773 0.228 Uiso 1 1 calc R A -1
C41 C 0.9462(10) 0.4559(9) 0.4426(5) 0.130(3) Uani 1 1 d DU A -1
H41A H 0.9741 0.3976 0.4628 0.156 Uiso 1 1 calc RD A -1
H41B H 0.8794 0.4552 0.4715 0.156 Uiso 1 1 calc RD A -1
C42 C 1.0531(9) 0.5647(9) 0.4608(8) 0.130(3) Uani 1 1 d D A -1
H42A H 1.0904 0.5761 0.5228 0.195 Uiso 1 1 calc R A -1
H42B H 1.0222 0.6214 0.4440 0.195 Uiso 1 1 calc RD A -1
H42C H 1.1144 0.5658 0.4272 0.195 Uiso 1 1 calc R A -1
N5 N 0.5368(11) 0.0167(6) 0.1574(5) 0.073(3) Uani 0.50 1 d PG B -1
C43 C 0.5305(12) 0.0340(6) 0.0681(5) 0.073(3) Uani 0.50 1 d PGU B -1
H43 H 0.5540 0.1045 0.0502 0.087 Uiso 0.50 1 calc PR B -1
C44 C 0.4889(13) -0.0541(8) 0.0054(4) 0.078(4) Uani 0.50 1 d PGU B -1
H44 H 0.4847 -0.0426 -0.0544 0.094 Uiso 0.50 1 calc PR B -1
C45 C 0.4537(11) -0.1595(7) 0.0321(5) 0.074(4) Uani 0.50 1 d PGU B -1
H45 H 0.4259 -0.2184 -0.0098 0.089 Uiso 0.50 1 calc PR B -1
C46 C 0.4600(10) -0.1767(5) 0.1215(6) 0.056(3) Uani 0.50 1 d PGU B -1
H46 H 0.4364 -0.2472 0.1394 0.068 Uiso 0.50 1 calc PR B -1
C47 C 0.5015(11) -0.0886(7) 0.1842(4) 0.058(4) Uani 0.50 1 d PG B -1
H47 H 0.5057 -0.1002 0.2440 0.069 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.141(4) . ?
Yb1 O2 2.276(4) . ?
Yb1 O5 2.284(4) . ?
Yb1 N1 2.383(5) . ?
Yb1 O8 2.399(5) . ?
Yb1 O7 2.467(2) . ?
Yb1 O9 2.433(5) . ?
Yb1 O6 2.481(5) . ?
Yb1 N3 2.826(6) . ?
Yb1 C33 3.172(6) . ?
Yb1 Yb2 3.7332(8) . ?
N1 C11 1.289(7) . ?
N1 C12 1.472(7) . ?
C1 O1 1.305(8) . ?
C1 C2 1.389(9) . ?
C1 C10 1.431(8) . ?
Yb2 O4 2.126(4) . ?
Yb2 O2 2.280(4) . ?
Yb2 O5 2.276(4) . ?
Yb2 O11 2.3801(17) . ?
Yb2 O12 2.378(5) . ?
Yb2 N2 2.408(5) . ?
Yb2 O13 2.432(5) . ?
Yb2 O3 2.488(4) . ?
Yb2 N4 2.815(5) . ?
Yb2 C14 3.176(6) . ?
O2 C14 1.361(6) . ?
N2 C30 1.295(8) . ?
N2 C31 1.481(7) . ?
C2 C11 1.448(8) . ?
C2 C3 1.454(8) . ?
N3 O10 1.204(7) . ?
N3 O9 1.251(8) . ?
N3 O8 1.257(8) . ?
O3 C15 1.376(7) . ?
O3 C19 1.425(7) . ?
C3 C4 1.397(10) . ?
C3 C8 1.416(9) . ?
N4 O14 1.220(7) . ?
N4 O12 1.247(7) . ?
N4 O13 1.253(7) . ?
O4 C20 1.312(7) . ?
C4 C5 1.373(10) . ?
C4 H4 0.9300 . ?
O5 C33 1.343(7) . ?
C5 C6 1.403(12) . ?
C5 H5 0.9300 . ?
O6 C34 1.388(9) . ?
O6 C38 1.443(9) . ?
C6 C7 1.333(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(9) . ?
C7 H7 0.9300 . ?
O7 C41 1.333(4) . ?
O7 H7A 0.8447 . ?
C8 C9 1.412(10) . ?
C9 C10 1.347(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.484(5) . ?
O11 H11A 0.8517 . ?
C12 C13 1.518(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.381(8) . ?
C13 C18 1.387(8) . ?
C14 C15 1.404(8) . ?
C15 C16 1.388(8) . ?
C16 C17 1.365(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.387(9) . ?
C20 C29 1.442(8) . ?
C21 C22 1.440(8) . ?
C21 C30 1.442(8) . ?
C22 C23 1.410(10) . ?
C22 C27 1.419(9) . ?
C23 C24 1.365(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.411(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(10) . ?
C28 C29 1.373(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.496(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.393(9) . ?
C32 C33 1.408(10) . ?
C33 C34 1.392(9) . ?
C34 C35 1.375(10) . ?
C35 C36 1.364(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.420(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.5101(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 Yb1 O2 146.48(16) . . ?
O1 Yb1 O5 141.19(15) . . ?
O2 Yb1 O5 69.27(14) . . ?
O1 Yb1 N1 74.71(16) . . ?
O2 Yb1 N1 78.32(14) . . ?
O5 Yb1 N1 143.75(14) . . ?
O1 Yb1 O8 105.4(2) . . ?
O2 Yb1 O8 87.26(16) . . ?
O5 Yb1 O8 85.57(16) . . ?
N1 Yb1 O8 76.92(16) . . ?
O1 Yb1 O7 85.7(2) . . ?
O2 Yb1 O7 78.42(16) . . ?
O5 Yb1 O7 91.60(19) . . ?
N1 Yb1 O7 97.5(2) . . ?
O8 Yb1 O7 165.47(19) . . ?
O1 Yb1 O9 78.9(2) . . ?
O2 Yb1 O9 130.59(16) . . ?
O5 Yb1 O9 79.22(16) . . ?
N1 Yb1 O9 112.33(17) . . ?
O8 Yb1 O9 52.41(17) . . ?
O7 Yb1 O9 140.91(19) . . ?
O1 Yb1 O6 77.28(17) . . ?
O2 Yb1 O6 121.60(15) . . ?
O5 Yb1 O6 66.12(15) . . ?
N1 Yb1 O6 149.08(16) . . ?
O8 Yb1 O6 123.66(17) . . ?
O7 Yb1 O6 67.36(19) . . ?
O9 Yb1 O6 74.26(18) . . ?
O1 Yb1 N3 92.0(2) . . ?
O2 Yb1 N3 109.82(18) . . ?
O5 Yb1 N3 81.82(15) . . ?
N1 Yb1 N3 94.71(17) . . ?
O8 Yb1 N3 26.24(18) . . ?
O7 Yb1 N3 166.5(2) . . ?
O9 Yb1 N3 26.17(18) . . ?
O6 Yb1 N3 99.14(18) . . ?
O1 Yb1 C33 119.62(17) . . ?
O2 Yb1 C33 90.03(14) . . ?
O5 Yb1 C33 21.58(15) . . ?
N1 Yb1 C33 164.36(17) . . ?
O8 Yb1 C33 92.28(17) . . ?
O7 Yb1 C33 90.2(2) . . ?
O9 Yb1 C33 67.66(17) . . ?
O6 Yb1 C33 46.55(17) . . ?
N3 Yb1 C33 79.31(16) . . ?
O1 Yb1 Yb2 163.30(16) . . ?
O2 Yb1 Yb2 35.01(10) . . ?
O5 Yb1 Yb2 34.98(9) . . ?
N1 Yb1 Yb2 113.06(11) . . ?
O8 Yb1 Yb2 91.00(13) . . ?
O7 Yb1 Yb2 78.73(15) . . ?
O9 Yb1 Yb2 109.74(13) . . ?
O6 Yb1 Yb2 91.06(11) . . ?
N3 Yb1 Yb2 101.70(13) . . ?
C33 Yb1 Yb2 55.09(11) . . ?
C11 N1 C12 115.6(5) . . ?
C11 N1 Yb1 129.9(4) . . ?
C12 N1 Yb1 114.5(4) . . ?
O1 C1 C2 123.1(5) . . ?
O1 C1 C10 117.2(6) . . ?
C2 C1 C10 119.7(6) . . ?
C1 O1 Yb1 140.6(4) . . ?
O4 Yb2 O2 142.56(14) . . ?
O4 Yb2 O5 141.90(16) . . ?
O2 Yb2 O5 69.35(14) . . ?
O4 Yb2 O11 83.81(18) . . ?
O2 Yb2 O11 88.46(16) . . ?
O5 Yb2 O11 75.69(15) . . ?
O4 Yb2 O12 84.47(18) . . ?
O2 Yb2 O12 82.11(17) . . ?
O5 Yb2 O12 128.95(16) . . ?
O11 Yb2 O12 146.53(19) . . ?
O4 Yb2 N2 73.23(16) . . ?
O2 Yb2 N2 144.19(14) . . ?
O5 Yb2 N2 78.86(15) . . ?
O11 Yb2 N2 99.51(18) . . ?
O12 Yb2 N2 106.89(19) . . ?
O4 Yb2 O13 113.3(2) . . ?
O2 Yb2 O13 85.07(17) . . ?
O5 Yb2 O13 82.96(17) . . ?
O11 Yb2 O13 158.62(19) . . ?
O12 Yb2 O13 52.33(18) . . ?
N2 Yb2 O13 74.85(17) . . ?
O4 Yb2 O3 76.07(15) . . ?
O2 Yb2 O3 66.57(13) . . ?
O5 Yb2 O3 126.55(14) . . ?
O11 Yb2 O3 74.44(18) . . ?
O12 Yb2 O3 72.33(17) . . ?
N2 Yb2 O3 149.19(15) . . ?
O13 Yb2 O3 120.82(16) . . ?
O4 Yb2 N4 98.00(18) . . ?
O2 Yb2 N4 84.67(15) . . ?
O5 Yb2 N4 107.33(16) . . ?
O11 Yb2 N4 170.85(18) . . ?
O12 Yb2 N4 26.09(17) . . ?
N2 Yb2 N4 89.59(17) . . ?
O13 Yb2 N4 26.36(17) . . ?
O3 Yb2 N4 97.22(17) . . ?
O4 Yb2 C14 121.46(15) . . ?
O2 Yb2 C14 21.95(13) . . ?
O5 Yb2 C14 91.12(14) . . ?
O11 Yb2 C14 91.17(17) . . ?
O12 Yb2 C14 68.83(17) . . ?
N2 Yb2 C14 162.97(15) . . ?
O13 Yb2 C14 90.39(17) . . ?
O3 Yb2 C14 46.86(14) . . ?
N4 Yb2 C14 80.21(15) . . ?
O4 Yb2 Yb1 158.62(14) . . ?
O2 Yb2 Yb1 34.95(9) . . ?
O5 Yb2 Yb1 35.13(10) . . ?
O11 Yb2 Yb1 75.17(11) . . ?
O12 Yb2 Yb1 111.08(13) . . ?
N2 Yb2 Yb1 113.69(11) . . ?
O13 Yb2 Yb1 88.09(15) . . ?
O3 Yb2 Yb1 94.26(10) . . ?
N4 Yb2 Yb1 102.16(11) . . ?
C14 Yb2 Yb1 56.24(10) . . ?
C14 O2 Yb2 119.3(3) . . ?
C14 O2 Yb1 128.0(3) . . ?
Yb2 O2 Yb1 110.04(15) . . ?
C30 N2 C31 115.6(5) . . ?
C30 N2 Yb2 130.3(4) . . ?
C31 N2 Yb2 114.1(4) . . ?
C1 C2 C11 121.6(5) . . ?
C1 C2 C3 119.4(5) . . ?
C11 C2 C3 118.9(6) . . ?
O10 N3 O9 122.8(7) . . ?
O10 N3 O8 120.5(7) . . ?
O9 N3 O8 116.7(5) . . ?
O10 N3 Yb1 177.3(5) . . ?
O9 N3 Yb1 59.1(3) . . ?
O8 N3 Yb1 57.6(3) . . ?
C15 O3 C19 117.1(5) . . ?
C15 O3 Yb2 114.2(3) . . ?
C19 O3 Yb2 128.7(4) . . ?
C4 C3 C8 116.8(6) . . ?
C4 C3 C2 124.1(6) . . ?
C8 C3 C2 119.1(6) . . ?
O14 N4 O12 122.2(6) . . ?
O14 N4 O13 121.7(7) . . ?
O12 N4 O13 116.1(5) . . ?
O14 N4 Yb2 175.5(5) . . ?
O12 N4 Yb2 57.0(3) . . ?
O13 N4 Yb2 59.5(3) . . ?
C20 O4 Yb2 144.6(4) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C33 O5 Yb2 124.5(3) . . ?
C33 O5 Yb1 119.7(4) . . ?
Yb2 O5 Yb1 109.89(15) . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C34 O6 C38 117.7(6) . . ?
C34 O6 Yb1 114.8(4) . . ?
C38 O6 Yb1 127.0(5) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.2(7) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C41 O7 Yb1 116.7(5) . . ?
C41 O7 H7A 133.4 . . ?
Yb1 O7 H7A 106.6 . . ?
N3 O8 Yb1 96.2(4) . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 C3 120.4(7) . . ?
C9 C8 C3 118.8(6) . . ?
N3 O9 Yb1 94.7(4) . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C1 120.5(7) . . ?
C9 C10 H10 119.7 . . ?
C1 C10 H10 119.7 . . ?
N1 C11 C2 127.0(6) . . ?
N1 C11 H11 116.5 . . ?
C2 C11 H11 116.5 . . ?
C39 O11 Yb2 128.7(4) . . ?
C39 O11 H11A 116.0 . . ?
Yb2 O11 H11A 113.3 . . ?
N4 O12 Yb2 96.9(4) . . ?
N1 C12 C13 109.7(5) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N4 O13 Yb2 94.2(4) . . ?
C14 C13 C18 119.6(6) . . ?
C14 C13 C12 118.3(5) . . ?
C18 C13 C12 122.1(6) . . ?
C13 C14 O2 122.1(5) . . ?
C13 C14 C15 119.6(5) . . ?
O2 C14 C15 118.3(5) . . ?
C13 C14 Yb2 153.6(4) . . ?
O2 C14 Yb2 38.8(2) . . ?
C15 C14 Yb2 82.5(3) . . ?
C16 C15 O3 125.2(5) . . ?
C16 C15 C14 120.3(6) . . ?
O3 C15 C14 114.5(5) . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 123.2(5) . . ?
O4 C20 C29 116.9(6) . . ?
C21 C20 C29 119.9(6) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 C30 120.2(5) . . ?
C22 C21 C30 120.0(6) . . ?
C23 C22 C21 124.0(6) . . ?
C23 C22 C27 116.6(6) . . ?
C21 C22 C27 119.4(6) . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.1(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 C22 120.5(7) . . ?
C28 C27 C22 119.5(6) . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C20 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C20 C29 H29 120.1 . . ?
N2 C30 C21 128.0(6) . . ?
N2 C30 H30 116.0 . . ?
C21 C30 H30 116.0 . . ?
C32 C31 N2 108.8(5) . . ?
C32 C31 H31A 109.9 . . ?
N2 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
N2 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C37 C32 C33 118.3(7) . . ?
C37 C32 C31 122.9(7) . . ?
C33 C32 C31 118.8(6) . . ?
O5 C33 C34 119.5(6) . . ?
O5 C33 C32 120.6(6) . . ?
C34 C33 C32 119.8(6) . . ?
O5 C33 Yb1 38.7(3) . . ?
C34 C33 Yb1 83.3(4) . . ?
C32 C33 Yb1 152.9(5) . . ?
C35 C34 O6 125.8(7) . . ?
C35 C34 C33 121.0(7) . . ?
O6 C34 C33 113.3(5) . . ?
C36 C35 C34 118.8(8) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 122.1(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C32 119.9(8) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C40 C39 O11 106.3(8) . . ?
C40 C39 H39A 110.5 . . ?
O11 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O11 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 C42 103.8(6) . . ?
O7 C41 H41A 111.0 . . ?
C42 C41 H41A 111.0 . . ?
O7 C41 H41B 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N5 C47 120.0 . . ?
N5 C43 C44 120.0 . . ?
N5 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 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 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
O1 Yb1 N1 C11 7.9(5) . . . . ?
O2 Yb1 N1 C11 -152.0(5) . . . . ?
O5 Yb1 N1 C11 -178.6(4) . . . . ?
O8 Yb1 N1 C11 118.2(5) . . . . ?
O7 Yb1 N1 C11 -75.5(5) . . . . ?
O9 Yb1 N1 C11 78.8(5) . . . . ?
O6 Yb1 N1 C11 -17.8(7) . . . . ?
N3 Yb1 N1 C11 98.8(5) . . . . ?
C33 Yb1 N1 C11 165.5(5) . . . . ?
Yb2 Yb1 N1 C11 -156.4(5) . . . . ?
O1 Yb1 N1 C12 -170.1(4) . . . . ?
O2 Yb1 N1 C12 30.0(4) . . . . ?
O5 Yb1 N1 C12 3.3(5) . . . . ?
O8 Yb1 N1 C12 -59.9(4) . . . . ?
O7 Yb1 N1 C12 106.5(4) . . . . ?
O9 Yb1 N1 C12 -99.3(4) . . . . ?
O6 Yb1 N1 C12 164.1(4) . . . . ?
N3 Yb1 N1 C12 -79.3(4) . . . . ?
C33 Yb1 N1 C12 -12.6(8) . . . . ?
Yb2 Yb1 N1 C12 25.6(4) . . . . ?
C2 C1 O1 Yb1 21.2(12) . . . . ?
C10 C1 O1 Yb1 -159.1(6) . . . . ?
O2 Yb1 O1 C1 16.6(10) . . . . ?
O5 Yb1 O1 C1 165.2(6) . . . . ?
N1 Yb1 O1 C1 -21.0(7) . . . . ?
O8 Yb1 O1 C1 -92.4(8) . . . . ?
O7 Yb1 O1 C1 78.0(8) . . . . ?
O9 Yb1 O1 C1 -138.1(8) . . . . ?
O6 Yb1 O1 C1 145.8(8) . . . . ?
N3 Yb1 O1 C1 -115.3(8) . . . . ?
C33 Yb1 O1 C1 165.8(7) . . . . ?
Yb2 Yb1 O1 C1 99.1(8) . . . . ?
O1 Yb1 Yb2 O4 -8.9(6) . . . . ?
O2 Yb1 Yb2 O4 98.5(4) . . . . ?
O5 Yb1 Yb2 O4 -96.9(4) . . . . ?
N1 Yb1 Yb2 O4 106.1(3) . . . . ?
O8 Yb1 Yb2 O4 -177.7(3) . . . . ?
O7 Yb1 Yb2 O4 12.6(3) . . . . ?
O9 Yb1 Yb2 O4 -127.7(3) . . . . ?
O6 Yb1 Yb2 O4 -54.0(3) . . . . ?
N3 Yb1 Yb2 O4 -153.6(3) . . . . ?
C33 Yb1 Yb2 O4 -85.7(3) . . . . ?
O1 Yb1 Yb2 O2 -107.3(5) . . . . ?
O5 Yb1 Yb2 O2 164.6(2) . . . . ?
N1 Yb1 Yb2 O2 7.6(2) . . . . ?
O8 Yb1 Yb2 O2 83.8(2) . . . . ?
O7 Yb1 Yb2 O2 -85.9(2) . . . . ?
O9 Yb1 Yb2 O2 133.8(2) . . . . ?
O6 Yb1 Yb2 O2 -152.5(2) . . . . ?
N3 Yb1 Yb2 O2 107.9(2) . . . . ?
C33 Yb1 Yb2 O2 175.9(2) . . . . ?
O1 Yb1 Yb2 O5 88.1(5) . . . . ?
O2 Yb1 Yb2 O5 -164.6(2) . . . . ?
N1 Yb1 Yb2 O5 -157.0(2) . . . . ?
O8 Yb1 Yb2 O5 -80.8(2) . . . . ?
O7 Yb1 Yb2 O5 109.5(2) . . . . ?
O9 Yb1 Yb2 O5 -30.8(2) . . . . ?
O6 Yb1 Yb2 O5 42.9(2) . . . . ?
N3 Yb1 Yb2 O5 -56.7(2) . . . . ?
C33 Yb1 Yb2 O5 11.3(2) . . . . ?
O1 Yb1 Yb2 O11 2.0(5) . . . . ?
O2 Yb1 Yb2 O11 109.3(2) . . . . ?
O5 Yb1 Yb2 O11 -86.1(2) . . . . ?
N1 Yb1 Yb2 O11 116.89(19) . . . . ?
O8 Yb1 Yb2 O11 -166.91(19) . . . . ?
O7 Yb1 Yb2 O11 23.4(2) . . . . ?
O9 Yb1 Yb2 O11 -116.9(2) . . . . ?
O6 Yb1 Yb2 O11 -43.22(19) . . . . ?
N3 Yb1 Yb2 O11 -142.8(2) . . . . ?
C33 Yb1 Yb2 O11 -74.8(2) . . . . ?
O1 Yb1 Yb2 O12 -143.4(5) . . . . ?
O2 Yb1 Yb2 O12 -36.1(2) . . . . ?
O5 Yb1 Yb2 O12 128.5(2) . . . . ?
N1 Yb1 Yb2 O12 -28.47(19) . . . . ?
O8 Yb1 Yb2 O12 47.73(18) . . . . ?
O7 Yb1 Yb2 O12 -121.9(2) . . . . ?
O9 Yb1 Yb2 O12 97.8(2) . . . . ?
O6 Yb1 Yb2 O12 171.42(18) . . . . ?
N3 Yb1 Yb2 O12 71.9(2) . . . . ?
C33 Yb1 Yb2 O12 139.8(2) . . . . ?
O1 Yb1 Yb2 N2 96.0(5) . . . . ?
O2 Yb1 Yb2 N2 -156.7(2) . . . . ?
O5 Yb1 Yb2 N2 7.9(2) . . . . ?
N1 Yb1 Yb2 N2 -149.07(18) . . . . ?
O8 Yb1 Yb2 N2 -72.88(17) . . . . ?
O7 Yb1 Yb2 N2 117.5(2) . . . . ?
O9 Yb1 Yb2 N2 -22.82(19) . . . . ?
O6 Yb1 Yb2 N2 50.82(18) . . . . ?
N3 Yb1 Yb2 N2 -48.74(19) . . . . ?
C33 Yb1 Yb2 N2 19.21(19) . . . . ?
O1 Yb1 Yb2 O13 168.5(5) . . . . ?
O2 Yb1 Yb2 O13 -84.1(2) . . . . ?
O5 Yb1 Yb2 O13 80.5(2) . . . . ?
N1 Yb1 Yb2 O13 -76.54(17) . . . . ?
O8 Yb1 Yb2 O13 -0.35(16) . . . . ?
O7 Yb1 Yb2 O13 -169.99(19) . . . . ?
O9 Yb1 Yb2 O13 49.71(19) . . . . ?
O6 Yb1 Yb2 O13 123.35(17) . . . . ?
N3 Yb1 Yb2 O13 23.79(19) . . . . ?
C33 Yb1 Yb2 O13 91.74(19) . . . . ?
O1 Yb1 Yb2 O3 -70.7(4) . . . . ?
O2 Yb1 Yb2 O3 36.6(2) . . . . ?
O5 Yb1 Yb2 O3 -158.8(2) . . . . ?
N1 Yb1 Yb2 O3 44.23(16) . . . . ?
O8 Yb1 Yb2 O3 120.42(16) . . . . ?
O7 Yb1 Yb2 O3 -49.23(19) . . . . ?
O9 Yb1 Yb2 O3 170.48(17) . . . . ?
O6 Yb1 Yb2 O3 -115.88(16) . . . . ?
N3 Yb1 Yb2 O3 144.56(18) . . . . ?
C33 Yb1 Yb2 O3 -147.49(18) . . . . ?
O1 Yb1 Yb2 N4 -169.0(5) . . . . ?
O2 Yb1 Yb2 N4 -61.7(2) . . . . ?
O5 Yb1 Yb2 N4 102.9(2) . . . . ?
N1 Yb1 Yb2 N4 -54.10(18) . . . . ?
O8 Yb1 Yb2 N4 22.09(18) . . . . ?
O7 Yb1 Yb2 N4 -147.6(2) . . . . ?
O9 Yb1 Yb2 N4 72.15(19) . . . . ?
O6 Yb1 Yb2 N4 145.79(18) . . . . ?
N3 Yb1 Yb2 N4 46.23(19) . . . . ?
C33 Yb1 Yb2 N4 114.18(19) . . . . ?
O1 Yb1 Yb2 C14 -99.7(5) . . . . ?
O2 Yb1 Yb2 C14 7.6(2) . . . . ?
O5 Yb1 Yb2 C14 172.2(2) . . . . ?
N1 Yb1 Yb2 C14 15.21(17) . . . . ?
O8 Yb1 Yb2 C14 91.41(17) . . . . ?
O7 Yb1 Yb2 C14 -78.2(2) . . . . ?
O9 Yb1 Yb2 C14 141.46(18) . . . . ?
O6 Yb1 Yb2 C14 -144.90(17) . . . . ?
N3 Yb1 Yb2 C14 115.55(19) . . . . ?
C33 Yb1 Yb2 C14 -176.51(18) . . . . ?
O4 Yb2 O2 C14 19.2(5) . . . . ?
O5 Yb2 O2 C14 172.2(4) . . . . ?
O11 Yb2 O2 C14 97.0(4) . . . . ?
O12 Yb2 O2 C14 -50.8(4) . . . . ?
N2 Yb2 O2 C14 -158.8(4) . . . . ?
O13 Yb2 O2 C14 -103.4(4) . . . . ?
O3 Yb2 O2 C14 23.3(4) . . . . ?
N4 Yb2 O2 C14 -77.0(4) . . . . ?
Yb1 Yb2 O2 C14 162.8(5) . . . . ?
O4 Yb2 O2 Yb1 -143.6(2) . . . . ?
O5 Yb2 O2 Yb1 9.40(14) . . . . ?
O11 Yb2 O2 Yb1 -65.88(19) . . . . ?
O12 Yb2 O2 Yb1 146.32(19) . . . . ?
N2 Yb2 O2 Yb1 38.3(3) . . . . ?
O13 Yb2 O2 Yb1 93.72(19) . . . . ?
O3 Yb2 O2 Yb1 -139.6(2) . . . . ?
N4 Yb2 O2 Yb1 120.18(19) . . . . ?
C14 Yb2 O2 Yb1 -162.8(5) . . . . ?
O1 Yb1 O2 C14 -10.7(6) . . . . ?
O5 Yb1 O2 C14 -170.3(5) . . . . ?
N1 Yb1 O2 C14 26.2(4) . . . . ?
O8 Yb1 O2 C14 103.4(4) . . . . ?
O7 Yb1 O2 C14 -74.1(4) . . . . ?
O9 Yb1 O2 C14 135.7(4) . . . . ?
O6 Yb1 O2 C14 -128.2(4) . . . . ?
N3 Yb1 O2 C14 117.0(4) . . . . ?
C33 Yb1 O2 C14 -164.3(4) . . . . ?
Yb2 Yb1 O2 C14 -161.0(5) . . . . ?
O1 Yb1 O2 Yb2 150.2(3) . . . . ?
O5 Yb1 O2 Yb2 -9.37(14) . . . . ?
N1 Yb1 O2 Yb2 -172.9(2) . . . . ?
O8 Yb1 O2 Yb2 -95.66(18) . . . . ?
O7 Yb1 O2 Yb2 86.8(2) . . . . ?
O9 Yb1 O2 Yb2 -63.4(3) . . . . ?
O6 Yb1 O2 Yb2 32.8(2) . . . . ?
N3 Yb1 O2 Yb2 -82.02(19) . . . . ?
C33 Yb1 O2 Yb2 -3.38(18) . . . . ?
O4 Yb2 N2 C30 -4.2(5) . . . . ?
O2 Yb2 N2 C30 174.5(5) . . . . ?
O5 Yb2 N2 C30 -158.0(6) . . . . ?
O11 Yb2 N2 C30 -84.8(5) . . . . ?
O12 Yb2 N2 C30 74.4(6) . . . . ?
O13 Yb2 N2 C30 116.4(6) . . . . ?
O3 Yb2 N2 C30 -9.3(7) . . . . ?
N4 Yb2 N2 C30 94.2(5) . . . . ?
C14 Yb2 N2 C30 147.1(5) . . . . ?
Yb1 Yb2 N2 C30 -162.6(5) . . . . ?
O4 Yb2 N2 C31 178.3(4) . . . . ?
O2 Yb2 N2 C31 -2.9(6) . . . . ?
O5 Yb2 N2 C31 24.6(4) . . . . ?
O11 Yb2 N2 C31 97.8(4) . . . . ?
O12 Yb2 N2 C31 -103.0(4) . . . . ?
O13 Yb2 N2 C31 -61.1(4) . . . . ?
O3 Yb2 N2 C31 173.3(4) . . . . ?
N4 Yb2 N2 C31 -83.2(4) . . . . ?
C14 Yb2 N2 C31 -30.3(8) . . . . ?
Yb1 Yb2 N2 C31 19.9(4) . . . . ?
O1 C1 C2 C11 -0.2(10) . . . . ?
C10 C1 C2 C11 -180.0(6) . . . . ?
O1 C1 C2 C3 175.6(6) . . . . ?
C10 C1 C2 C3 -4.1(9) . . . . ?
O1 Yb1 N3 O10 76(13) . . . . ?
O2 Yb1 N3 O10 -78(13) . . . . ?
O5 Yb1 N3 O10 -142(13) . . . . ?
N1 Yb1 N3 O10 1(13) . . . . ?
O8 Yb1 N3 O10 -46(13) . . . . ?
O7 Yb1 N3 O10 156(13) . . . . ?
O9 Yb1 N3 O10 135(13) . . . . ?
O6 Yb1 N3 O10 154(13) . . . . ?
C33 Yb1 N3 O10 -164(13) . . . . ?
Yb2 Yb1 N3 O10 -113(13) . . . . ?
O1 Yb1 N3 O9 -59.3(4) . . . . ?
O2 Yb1 N3 O9 146.6(4) . . . . ?
O5 Yb1 N3 O9 82.2(4) . . . . ?
N1 Yb1 N3 O9 -134.1(4) . . . . ?
O8 Yb1 N3 O9 178.8(7) . . . . ?
O7 Yb1 N3 O9 20.7(10) . . . . ?
O6 Yb1 N3 O9 18.1(4) . . . . ?
C33 Yb1 N3 O9 60.5(4) . . . . ?
Yb2 Yb1 N3 O9 111.1(4) . . . . ?
O1 Yb1 N3 O8 121.9(4) . . . . ?
O2 Yb1 N3 O8 -32.2(4) . . . . ?
O5 Yb1 N3 O8 -96.6(4) . . . . ?
N1 Yb1 N3 O8 47.1(4) . . . . ?
O7 Yb1 N3 O8 -158.1(8) . . . . ?
O9 Yb1 N3 O8 -178.8(7) . . . . ?
O6 Yb1 N3 O8 -160.7(4) . . . . ?
C33 Yb1 N3 O8 -118.3(4) . . . . ?
Yb2 Yb1 N3 O8 -67.7(4) . . . . ?
O4 Yb2 O3 C15 156.9(4) . . . . ?
O2 Yb2 O3 C15 -20.6(4) . . . . ?
O5 Yb2 O3 C15 -57.5(4) . . . . ?
O11 Yb2 O3 C15 -115.8(4) . . . . ?
O12 Yb2 O3 C15 68.3(4) . . . . ?
N2 Yb2 O3 C15 161.8(4) . . . . ?
O13 Yb2 O3 C15 47.9(4) . . . . ?
N4 Yb2 O3 C15 60.4(4) . . . . ?
C14 Yb2 O3 C15 -8.9(3) . . . . ?
Yb1 Yb2 O3 C15 -42.5(4) . . . . ?
O4 Yb2 O3 C19 -19.7(5) . . . . ?
O2 Yb2 O3 C19 162.8(6) . . . . ?
O5 Yb2 O3 C19 125.9(5) . . . . ?
O11 Yb2 O3 C19 67.6(5) . . . . ?
O12 Yb2 O3 C19 -108.3(6) . . . . ?
N2 Yb2 O3 C19 -14.8(7) . . . . ?
O13 Yb2 O3 C19 -128.8(5) . . . . ?
N4 Yb2 O3 C19 -116.2(5) . . . . ?
C14 Yb2 O3 C19 174.5(6) . . . . ?
Yb1 Yb2 O3 C19 140.9(5) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C11 C2 C3 C4 -3.7(9) . . . . ?
C1 C2 C3 C8 0.4(8) . . . . ?
C11 C2 C3 C8 176.3(5) . . . . ?
O4 Yb2 N4 O14 21(7) . . . . ?
O2 Yb2 N4 O14 164(7) . . . . ?
O5 Yb2 N4 O14 -130(7) . . . . ?
O11 Yb2 N4 O14 122(7) . . . . ?
O12 Yb2 N4 O14 81(7) . . . . ?
N2 Yb2 N4 O14 -52(7) . . . . ?
O13 Yb2 N4 O14 -107(7) . . . . ?
O3 Yb2 N4 O14 98(7) . . . . ?
C14 Yb2 N4 O14 142(7) . . . . ?
Yb1 Yb2 N4 O14 -166(7) . . . . ?
O4 Yb2 N4 O12 -59.5(4) . . . . ?
O2 Yb2 N4 O12 82.9(4) . . . . ?
O5 Yb2 N4 O12 149.3(4) . . . . ?
O11 Yb2 N4 O12 41.4(12) . . . . ?
N2 Yb2 N4 O12 -132.5(4) . . . . ?
O13 Yb2 N4 O12 172.6(6) . . . . ?
O3 Yb2 N4 O12 17.4(4) . . . . ?
C14 Yb2 N4 O12 61.2(4) . . . . ?
Yb1 Yb2 N4 O12 113.4(4) . . . . ?
O4 Yb2 N4 O13 128.0(4) . . . . ?
O2 Yb2 N4 O13 -89.7(4) . . . . ?
O5 Yb2 N4 O13 -23.2(4) . . . . ?
O11 Yb2 N4 O13 -131.2(10) . . . . ?
O12 Yb2 N4 O13 -172.6(6) . . . . ?
N2 Yb2 N4 O13 55.0(4) . . . . ?
O3 Yb2 N4 O13 -155.2(4) . . . . ?
C14 Yb2 N4 O13 -111.3(4) . . . . ?
Yb1 Yb2 N4 O13 -59.2(4) . . . . ?
O2 Yb2 O4 C20 178.3(6) . . . . ?
O5 Yb2 O4 C20 41.8(9) . . . . ?
O11 Yb2 O4 C20 99.0(8) . . . . ?
O12 Yb2 O4 C20 -112.4(8) . . . . ?
N2 Yb2 O4 C20 -2.9(7) . . . . ?
O13 Yb2 O4 C20 -67.6(8) . . . . ?
O3 Yb2 O4 C20 174.4(8) . . . . ?
N4 Yb2 O4 C20 -90.0(8) . . . . ?
C14 Yb2 O4 C20 -173.4(7) . . . . ?
Yb1 Yb2 O4 C20 109.5(7) . . . . ?
C8 C3 C4 C5 -1.4(10) . . . . ?
C2 C3 C4 C5 178.6(6) . . . . ?
O4 Yb2 O5 C33 -8.5(6) . . . . ?
O2 Yb2 O5 C33 -162.0(5) . . . . ?
O11 Yb2 O5 C33 -68.2(5) . . . . ?
O12 Yb2 O5 C33 137.6(5) . . . . ?
N2 Yb2 O5 C33 34.8(5) . . . . ?
O13 Yb2 O5 C33 110.6(5) . . . . ?
O3 Yb2 O5 C33 -125.9(4) . . . . ?
N4 Yb2 O5 C33 120.8(5) . . . . ?
C14 Yb2 O5 C33 -159.1(5) . . . . ?
Yb1 Yb2 O5 C33 -152.6(5) . . . . ?
O4 Yb2 O5 Yb1 144.1(2) . . . . ?
O2 Yb2 O5 Yb1 -9.35(14) . . . . ?
O11 Yb2 O5 Yb1 84.5(2) . . . . ?
O12 Yb2 O5 Yb1 -69.8(3) . . . . ?
N2 Yb2 O5 Yb1 -172.6(2) . . . . ?
O13 Yb2 O5 Yb1 -96.7(2) . . . . ?
O3 Yb2 O5 Yb1 26.7(2) . . . . ?
N4 Yb2 O5 Yb1 -86.56(19) . . . . ?
C14 Yb2 O5 Yb1 -6.46(17) . . . . ?
O1 Yb1 O5 C33 1.4(5) . . . . ?
O2 Yb1 O5 C33 163.5(4) . . . . ?
N1 Yb1 O5 C33 -168.4(4) . . . . ?
O8 Yb1 O5 C33 -107.7(4) . . . . ?
O7 Yb1 O5 C33 86.5(4) . . . . ?
O9 Yb1 O5 C33 -55.2(4) . . . . ?
O6 Yb1 O5 C33 22.2(4) . . . . ?
N3 Yb1 O5 C33 -81.6(4) . . . . ?
Yb2 Yb1 O5 C33 154.2(5) . . . . ?
O1 Yb1 O5 Yb2 -152.7(3) . . . . ?
O2 Yb1 O5 Yb2 9.37(14) . . . . ?
N1 Yb1 O5 Yb2 37.4(3) . . . . ?
O8 Yb1 O5 Yb2 98.12(19) . . . . ?
O7 Yb1 O5 Yb2 -67.61(19) . . . . ?
O9 Yb1 O5 Yb2 150.7(2) . . . . ?
O6 Yb1 O5 Yb2 -131.9(2) . . . . ?
N3 Yb1 O5 Yb2 124.2(2) . . . . ?
C33 Yb1 O5 Yb2 -154.2(5) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
O1 Yb1 O6 C34 146.5(5) . . . . ?
O2 Yb1 O6 C34 -63.7(5) . . . . ?
O5 Yb1 O6 C34 -20.3(4) . . . . ?
N1 Yb1 O6 C34 172.0(4) . . . . ?
O8 Yb1 O6 C34 46.4(5) . . . . ?
O7 Yb1 O6 C34 -122.9(5) . . . . ?
O9 Yb1 O6 C34 64.7(4) . . . . ?
N3 Yb1 O6 C34 56.5(5) . . . . ?
C33 Yb1 O6 C34 -9.2(4) . . . . ?
Yb2 Yb1 O6 C34 -45.5(4) . . . . ?
O1 Yb1 O6 C38 -24.2(6) . . . . ?
O2 Yb1 O6 C38 125.6(6) . . . . ?
O5 Yb1 O6 C38 169.0(7) . . . . ?
N1 Yb1 O6 C38 1.3(8) . . . . ?
O8 Yb1 O6 C38 -124.3(6) . . . . ?
O7 Yb1 O6 C38 66.4(6) . . . . ?
O9 Yb1 O6 C38 -106.0(6) . . . . ?
N3 Yb1 O6 C38 -114.2(6) . . . . ?
C33 Yb1 O6 C38 -179.9(7) . . . . ?
Yb2 Yb1 O6 C38 143.8(6) . . . . ?
C4 C5 C6 C7 2.4(12) . . . . ?
C5 C6 C7 C8 -1.0(11) . . . . ?
O1 Yb1 O7 C41 -84.4(7) . . . . ?
O2 Yb1 O7 C41 65.9(6) . . . . ?
O5 Yb1 O7 C41 134.3(6) . . . . ?
N1 Yb1 O7 C41 -10.5(7) . . . . ?
O8 Yb1 O7 C41 55.9(12) . . . . ?
O9 Yb1 O7 C41 -150.9(6) . . . . ?
O6 Yb1 O7 C41 -162.4(7) . . . . ?
N3 Yb1 O7 C41 -165.2(8) . . . . ?
C33 Yb1 O7 C41 155.9(7) . . . . ?
Yb2 Yb1 O7 C41 101.6(6) . . . . ?
O10 N3 O8 Yb1 177.8(6) . . . . ?
O9 N3 O8 Yb1 -1.2(6) . . . . ?
O1 Yb1 O8 N3 -61.6(4) . . . . ?
O2 Yb1 O8 N3 149.9(4) . . . . ?
O5 Yb1 O8 N3 80.5(4) . . . . ?
N1 Yb1 O8 N3 -131.5(4) . . . . ?
O7 Yb1 O8 N3 159.7(8) . . . . ?
O9 Yb1 O8 N3 0.7(4) . . . . ?
O6 Yb1 O8 N3 23.1(5) . . . . ?
C33 Yb1 O8 N3 60.0(4) . . . . ?
Yb2 Yb1 O8 N3 115.1(4) . . . . ?
C6 C7 C8 C9 178.4(7) . . . . ?
C6 C7 C8 C3 -1.6(10) . . . . ?
C4 C3 C8 C7 2.8(9) . . . . ?
C2 C3 C8 C7 -177.2(6) . . . . ?
C4 C3 C8 C9 -177.3(6) . . . . ?
C2 C3 C8 C9 2.7(8) . . . . ?
O10 N3 O9 Yb1 -177.7(6) . . . . ?
O8 N3 O9 Yb1 1.1(6) . . . . ?
O1 Yb1 O9 N3 118.8(4) . . . . ?
O2 Yb1 O9 N3 -43.0(5) . . . . ?
O5 Yb1 O9 N3 -93.4(4) . . . . ?
N1 Yb1 O9 N3 50.6(4) . . . . ?
O8 Yb1 O9 N3 -0.7(4) . . . . ?
O7 Yb1 O9 N3 -172.5(4) . . . . ?
O6 Yb1 O9 N3 -161.4(4) . . . . ?
C33 Yb1 O9 N3 -112.4(4) . . . . ?
Yb2 Yb1 O9 N3 -76.0(4) . . . . ?
C7 C8 C9 C10 177.9(7) . . . . ?
C3 C8 C9 C10 -2.1(10) . . . . ?
C8 C9 C10 C1 -1.7(11) . . . . ?
O1 C1 C10 C9 -174.9(7) . . . . ?
C2 C1 C10 C9 4.9(10) . . . . ?
C12 N1 C11 C2 -179.7(5) . . . . ?
Yb1 N1 C11 C2 2.3(9) . . . . ?
C1 C2 C11 N1 -9.4(9) . . . . ?
C3 C2 C11 N1 174.7(6) . . . . ?
O4 Yb2 O11 C39 -5.9(8) . . . . ?
O2 Yb2 O11 C39 -149.2(8) . . . . ?
O5 Yb2 O11 C39 141.7(8) . . . . ?
O12 Yb2 O11 C39 -76.0(9) . . . . ?
N2 Yb2 O11 C39 65.9(8) . . . . ?
O13 Yb2 O11 C39 138.5(8) . . . . ?
O3 Yb2 O11 C39 -83.1(8) . . . . ?
N4 Yb2 O11 C39 -107.8(12) . . . . ?
C14 Yb2 O11 C39 -127.4(8) . . . . ?
Yb1 Yb2 O11 C39 178.1(8) . . . . ?
O14 N4 O12 Yb2 -174.8(5) . . . . ?
O13 N4 O12 Yb2 7.1(6) . . . . ?
O4 Yb2 O12 N4 121.0(4) . . . . ?
O2 Yb2 O12 N4 -94.0(4) . . . . ?
O5 Yb2 O12 N4 -38.7(5) . . . . ?
O11 Yb2 O12 N4 -169.0(3) . . . . ?
N2 Yb2 O12 N4 50.4(4) . . . . ?
O13 Yb2 O12 N4 -4.2(4) . . . . ?
O3 Yb2 O12 N4 -161.9(4) . . . . ?
C14 Yb2 O12 N4 -112.1(4) . . . . ?
Yb1 Yb2 O12 N4 -74.1(4) . . . . ?
C11 N1 C12 C13 107.8(6) . . . . ?
Yb1 N1 C12 C13 -73.9(5) . . . . ?
O14 N4 O13 Yb2 175.0(5) . . . . ?
O12 N4 O13 Yb2 -6.9(6) . . . . ?
O4 Yb2 O13 N4 -58.2(4) . . . . ?
O2 Yb2 O13 N4 87.9(4) . . . . ?
O5 Yb2 O13 N4 157.7(4) . . . . ?
O11 Yb2 O13 N4 160.8(4) . . . . ?
O12 Yb2 O13 N4 4.1(4) . . . . ?
N2 Yb2 O13 N4 -122.0(4) . . . . ?
O3 Yb2 O13 N4 29.0(5) . . . . ?
C14 Yb2 O13 N4 66.6(4) . . . . ?
Yb1 Yb2 O13 N4 122.8(4) . . . . ?
N1 C12 C13 C14 63.6(7) . . . . ?
N1 C12 C13 C18 -116.0(6) . . . . ?
C18 C13 C14 O2 178.6(5) . . . . ?
C12 C13 C14 O2 -1.0(8) . . . . ?
C18 C13 C14 C15 -1.6(9) . . . . ?
C12 C13 C14 C15 178.8(5) . . . . ?
C18 C13 C14 Yb2 -145.0(7) . . . . ?
C12 C13 C14 Yb2 35.4(11) . . . . ?
Yb2 O2 C14 C13 155.1(4) . . . . ?
Yb1 O2 C14 C13 -45.5(7) . . . . ?
Yb2 O2 C14 C15 -24.7(6) . . . . ?
Yb1 O2 C14 C15 134.7(4) . . . . ?
Yb1 O2 C14 Yb2 159.4(5) . . . . ?
O4 Yb2 C14 C13 140.2(8) . . . . ?
O2 Yb2 C14 C13 -53.3(8) . . . . ?
O5 Yb2 C14 C13 -60.6(9) . . . . ?
O11 Yb2 C14 C13 -136.3(9) . . . . ?
O12 Yb2 C14 C13 71.2(9) . . . . ?
N2 Yb2 C14 C13 -7.2(12) . . . . ?
O13 Yb2 C14 C13 22.4(9) . . . . ?
O3 Yb2 C14 C13 156.5(9) . . . . ?
N4 Yb2 C14 C13 46.8(9) . . . . ?
Yb1 Yb2 C14 C13 -65.1(8) . . . . ?
O4 Yb2 C14 O2 -166.4(4) . . . . ?
O5 Yb2 C14 O2 -7.3(4) . . . . ?
O11 Yb2 C14 O2 -83.0(4) . . . . ?
O12 Yb2 C14 O2 124.6(4) . . . . ?
N2 Yb2 C14 O2 46.1(7) . . . . ?
O13 Yb2 C14 O2 75.7(4) . . . . ?
O3 Yb2 C14 O2 -150.2(4) . . . . ?
N4 Yb2 C14 O2 100.1(4) . . . . ?
Yb1 Yb2 C14 O2 -11.7(3) . . . . ?
O4 Yb2 C14 C15 -8.2(4) . . . . ?
O2 Yb2 C14 C15 158.2(6) . . . . ?
O5 Yb2 C14 C15 151.0(3) . . . . ?
O11 Yb2 C14 C15 75.3(3) . . . . ?
O12 Yb2 C14 C15 -77.2(3) . . . . ?
N2 Yb2 C14 C15 -155.6(5) . . . . ?
O13 Yb2 C14 C15 -126.1(3) . . . . ?
O3 Yb2 C14 C15 8.0(3) . . . . ?
N4 Yb2 C14 C15 -101.6(3) . . . . ?
Yb1 Yb2 C14 C15 146.5(4) . . . . ?
C19 O3 C15 C16 14.6(9) . . . . ?
Yb2 O3 C15 C16 -162.4(5) . . . . ?
C19 O3 C15 C14 -166.7(6) . . . . ?
Yb2 O3 C15 C14 16.3(6) . . . . ?
C13 C14 C15 C16 2.7(9) . . . . ?
O2 C14 C15 C16 -177.6(5) . . . . ?
Yb2 C14 C15 C16 167.1(6) . . . . ?
C13 C14 C15 O3 -176.1(5) . . . . ?
O2 C14 C15 O3 3.6(7) . . . . ?
Yb2 C14 C15 O3 -11.7(4) . . . . ?
O3 C15 C16 C17 176.7(6) . . . . ?
C14 C15 C16 C17 -2.0(10) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C14 C13 C18 C17 0.0(10) . . . . ?
C12 C13 C18 C17 179.6(6) . . . . ?
C16 C17 C18 C13 0.7(11) . . . . ?
Yb2 O4 C20 C21 7.6(12) . . . . ?
Yb2 O4 C20 C29 -170.9(6) . . . . ?
O4 C20 C21 C22 178.7(6) . . . . ?
C29 C20 C21 C22 -2.9(9) . . . . ?
O4 C20 C21 C30 -4.9(9) . . . . ?
C29 C20 C21 C30 173.5(6) . . . . ?
C20 C21 C22 C23 -176.3(6) . . . . ?
C30 C21 C22 C23 7.4(9) . . . . ?
C20 C21 C22 C27 4.1(9) . . . . ?
C30 C21 C22 C27 -172.2(6) . . . . ?
C21 C22 C23 C24 -178.7(7) . . . . ?
C27 C22 C23 C24 0.9(10) . . . . ?
C22 C23 C24 C25 1.7(12) . . . . ?
C23 C24 C25 C26 -2.2(12) . . . . ?
C24 C25 C26 C27 0.1(11) . . . . ?
C25 C26 C27 C28 -179.1(7) . . . . ?
C25 C26 C27 C22 2.5(10) . . . . ?
C23 C22 C27 C26 -2.9(9) . . . . ?
C21 C22 C27 C26 176.7(6) . . . . ?
C23 C22 C27 C28 178.6(6) . . . . ?
C21 C22 C27 C28 -1.7(9) . . . . ?
C26 C27 C28 C29 179.6(7) . . . . ?
C22 C27 C28 C29 -1.9(10) . . . . ?
C27 C28 C29 C20 3.2(11) . . . . ?
O4 C20 C29 C28 177.8(6) . . . . ?
C21 C20 C29 C28 -0.7(10) . . . . ?
C31 N2 C30 C21 -175.9(6) . . . . ?
Yb2 N2 C30 C21 6.7(10) . . . . ?
C20 C21 C30 N2 -1.7(10) . . . . ?
C22 C21 C30 N2 174.6(6) . . . . ?
C30 N2 C31 C32 110.9(6) . . . . ?
Yb2 N2 C31 C32 -71.3(5) . . . . ?
N2 C31 C32 C37 -112.4(7) . . . . ?
N2 C31 C32 C33 66.2(7) . . . . ?
Yb2 O5 C33 C34 127.1(5) . . . . ?
Yb1 O5 C33 C34 -23.0(7) . . . . ?
Yb2 O5 C33 C32 -53.7(7) . . . . ?
Yb1 O5 C33 C32 156.2(4) . . . . ?
Yb2 O5 C33 Yb1 150.2(6) . . . . ?
C37 C32 C33 O5 178.8(6) . . . . ?
C31 C32 C33 O5 0.2(8) . . . . ?
C37 C32 C33 C34 -2.0(9) . . . . ?
C31 C32 C33 C34 179.4(6) . . . . ?
C37 C32 C33 Yb1 -147.5(7) . . . . ?
C31 C32 C33 Yb1 33.9(11) . . . . ?
O1 Yb1 C33 O5 -179.0(4) . . . . ?
O2 Yb1 C33 O5 -15.4(4) . . . . ?
N1 Yb1 C33 O5 26.1(8) . . . . ?
O8 Yb1 C33 O5 71.9(4) . . . . ?
O7 Yb1 C33 O5 -93.8(4) . . . . ?
O9 Yb1 C33 O5 119.3(4) . . . . ?
O6 Yb1 C33 O5 -151.5(5) . . . . ?
N3 Yb1 C33 O5 94.8(4) . . . . ?
Yb2 Yb1 C33 O5 -17.7(3) . . . . ?
O1 Yb1 C33 C34 -19.0(5) . . . . ?
O2 Yb1 C33 C34 144.6(4) . . . . ?
O5 Yb1 C33 C34 160.0(6) . . . . ?
N1 Yb1 C33 C34 -173.9(5) . . . . ?
O8 Yb1 C33 C34 -128.2(4) . . . . ?
O7 Yb1 C33 C34 66.2(4) . . . . ?
O9 Yb1 C33 C34 -80.7(4) . . . . ?
O6 Yb1 C33 C34 8.4(4) . . . . ?
N3 Yb1 C33 C34 -105.2(4) . . . . ?
Yb2 Yb1 C33 C34 142.2(4) . . . . ?
O1 Yb1 C33 C32 131.3(9) . . . . ?
O2 Yb1 C33 C32 -65.1(9) . . . . ?
O5 Yb1 C33 C32 -49.7(8) . . . . ?
N1 Yb1 C33 C32 -23.6(12) . . . . ?
O8 Yb1 C33 C32 22.2(9) . . . . ?
O7 Yb1 C33 C32 -143.5(9) . . . . ?
O9 Yb1 C33 C32 69.6(9) . . . . ?
O6 Yb1 C33 C32 158.8(10) . . . . ?
N3 Yb1 C33 C32 45.1(9) . . . . ?
Yb2 Yb1 C33 C32 -67.4(9) . . . . ?
C38 O6 C34 C35 8.7(11) . . . . ?
Yb1 O6 C34 C35 -162.9(7) . . . . ?
C38 O6 C34 C33 -171.6(7) . . . . ?
Yb1 O6 C34 C33 16.8(7) . . . . ?
O5 C33 C34 C35 -177.9(7) . . . . ?
C32 C33 C34 C35 2.9(10) . . . . ?
Yb1 C33 C34 C35 167.8(7) . . . . ?
O5 C33 C34 O6 2.3(9) . . . . ?
C32 C33 C34 O6 -176.9(6) . . . . ?
Yb1 C33 C34 O6 -11.9(5) . . . . ?
O6 C34 C35 C36 178.3(8) . . . . ?
C33 C34 C35 C36 -1.4(13) . . . . ?
C34 C35 C36 C37 -1.0(15) . . . . ?
C35 C36 C37 C32 1.9(14) . . . . ?
C33 C32 C37 C36 -0.3(11) . . . . ?
C31 C32 C37 C36 178.2(7) . . . . ?
Yb2 O11 C39 C40 -156.1(9) . . . . ?
Yb1 O7 C41 C42 -138.2(6) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.84 2.29 2.744(8) 113.6 .
O11 H11A O7 0.85 1.98 2.813(7) 164.1 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.297
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1lw5pb
_database_code_depnum_ccdc_archive 'CCDC 1485882'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H89 Eu4 N9 O28'
_chemical_formula_sum            'C89 H89 Eu4 N9 O28'
_chemical_formula_weight         2340.58

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.674(3)
_cell_length_b                   13.246(4)
_cell_length_c                   15.465(5)
_cell_angle_alpha                90.536(9)
_cell_angle_beta                 101.438(9)
_cell_angle_gamma                110.479(9)
_cell_volume                     2187.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6866
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1162
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66081
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7705
_reflns_number_gt                5931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 
omit -3 50
 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.Although we have collected this 
 structure at a lower temperature ,and the carbon atoms in the coordinated 
 ethanol containing O7 has been modelled isotropic ,but the disorder still could 
 not be modelled.
 During the refinement,Thermal motion of C41 and C42,C41and O7 are restrained by
 'delu'and 'simu'.DFIX restraint was used for reasoned band distance O7 and
 H7a, O11 and H11a, C41 and C42, C42 and H42b, C42 and H41a, C42 and H41b.
 DANG restraint was used for reasoned band distance H7a and C41, H11a and C39,
 H7a and Eu1,H11a and Eu2,C42 and O7.EADP restraint was used for C43 and N5,
 C44 and C45,C46 and C47.DAMP 1000 is required to obtain these esds for molecules. 
 ISOR restraint was used to deal with the disorder of C12 and C13.
 DELU restraint was used for Eu1 and O7.Hydrogen atoms 
were placed in idealized 
 positions and updated with each cycle of 
refinement. 
 
;

_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)+(0.0419P)²+105.5546P] 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         7497
_refine_ls_number_parameters     574
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2282
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0.019
_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 0.68572(4) 0.37008(4) 0.29534(3) 0.01959(13) Uani 1 1 d DU A -1
N1 N 0.6204(7) 0.3115(7) 0.4359(6) 0.020(2) Uani 1 1 d . A -1
C1 C 0.7070(10) 0.1421(9) 0.3742(7) 0.024(3) Uani 1 1 d . A -1
O1 O 0.6957(8) 0.2069(6) 0.3117(5) 0.038(2) Uani 1 1 d . A -1
Eu2 Eu 0.75445(4) 0.67458(4) 0.27507(3) 0.01831(13) Uani 1 1 d D A -1
O2 O 0.7102(6) 0.5342(5) 0.3703(4) 0.0195(17) Uani 1 1 d . A -1
N2 N 0.7118(8) 0.7223(7) 0.1192(6) 0.022(2) Uani 1 1 d . A -1
C2 C 0.6694(9) 0.1457(8) 0.4544(7) 0.020(2) Uani 1 1 d . A -1
N3 N 0.4317(9) 0.2767(8) 0.1892(6) 0.030(3) Uani 1 1 d . A -1
O3 O 0.8772(7) 0.7238(6) 0.4357(5) 0.027(2) Uani 1 1 d . A -1
C3 C 0.6758(9) 0.0658(8) 0.5165(7) 0.021(3) Uani 1 1 d . A -1
N4 N 0.5285(8) 0.7001(7) 0.3031(6) 0.028(2) Uani 1 1 d . A -1
O4 O 0.8652(6) 0.8465(6) 0.2706(5) 0.0217(18) Uani 1 1 d . A -1
C4 C 0.6418(10) 0.0619(8) 0.6001(8) 0.025(3) Uani 1 1 d . A -1
H4 H 0.6168 0.1161 0.6192 0.030 Uiso 1 1 calc R A -1
O5 O 0.6967(6) 0.5073(6) 0.1945(5) 0.0194(17) Uani 1 1 d . A -1
C5 C 0.6450(10) -0.0200(10) 0.6532(8) 0.031(3) Uani 1 1 d . A -1
H5 H 0.6218 -0.0202 0.7074 0.037 Uiso 1 1 calc R A -1
O6 O 0.7976(8) 0.3608(7) 0.1725(6) 0.045(2) Uani 1 1 d . A -1
C6 C 0.6821(11) -0.1025(9) 0.6276(9) 0.035(3) Uani 1 1 d . A -1
H6 H 0.6818 -0.1581 0.6640 0.042 Uiso 1 1 calc R A -1
C7 C 0.7186(11) -0.1019(9) 0.5497(9) 0.033(3) Uani 1 1 d . A -1
H7 H 0.7444 -0.1568 0.5333 0.040 Uiso 1 1 calc R A -1
O7 O 0.90764(7) 0.4541(8) 0.32902(7) 0.087(3) Uani 1 1 d DU A -1
H7A H 0.9416 0.4478 0.2867 0.105 Uiso 1 1 d RD A -1
C42 C 1.05851(15) 0.5505(2) 0.4485(5) 0.0845(9) Uiso 1 1 d DU A -1
H42A H 1.0830 0.5535 0.5117 0.127 Uiso 1 1 calc R A -1
H42B H 1.0455 0.6160 0.4320 0.127 Uiso 1 1 calc RD A -1
H42C H 1.1232 0.5426 0.4222 0.127 Uiso 1 1 calc R A -1
C41 C 0.9386(2) 0.4551(3) 0.41608(8) 0.0846(10) Uiso 1 1 d DU A -1
H41A H 0.9508 0.3884 0.4322 0.102 Uiso 1 1 calc RD A -1
H41B H 0.8727 0.4618 0.4426 0.102 Uiso 1 1 calc RD A -1
O8 O 0.4587(7) 0.3352(7) 0.2606(5) 0.028(2) Uani 1 1 d . A -1
C8 C 0.7180(9) -0.0179(8) 0.4926(7) 0.022(3) Uani 1 1 d . A -1
O9 O 0.5231(7) 0.2628(6) 0.1644(6) 0.032(2) Uani 1 1 d . A -1
C9 C 0.7577(11) -0.0177(9) 0.4104(9) 0.033(3) Uani 1 1 d . A -1
H9 H 0.7854 -0.0719 0.3950 0.040 Uiso 1 1 calc R A -1
C10 C 0.7553(10) 0.0592(9) 0.3559(8) 0.028(3) Uani 1 1 d . A -1
H10 H 0.7856 0.0597 0.3046 0.033 Uiso 1 1 calc R A -1
O10 O 0.3244(8) 0.2349(9) 0.1468(7) 0.055(3) Uani 1 1 d . A -1
C11 C 0.6219(9) 0.2287(8) 0.4768(7) 0.019(2) Uani 1 1 d . A -1
H11 H 0.5886 0.2202 0.5273 0.022 Uiso 1 1 calc R A -1
O11 O 0.95337(8) 0.65616(8) 0.2748(2) 0.060(3) Uani 1 1 d D A -1
H11A H 0.9547 0.5971 0.2961 0.071 Uiso 1 1 d RD A -1
O12 O 0.6261(7) 0.7346(7) 0.3596(5) 0.033(2) Uani 1 1 d . A -1
C12 C 0.5661(8) 0.3828(8) 0.4736(7) 0.019(2) Uani 1 1 d U A -1
H12A H 0.5216 0.3463 0.5178 0.023 Uiso 1 1 calc R A -1
H12B H 0.5065 0.3977 0.4271 0.023 Uiso 1 1 calc R A -1
O13 O 0.5257(7) 0.6414(8) 0.2372(6) 0.042(2) Uani 1 1 d . A -1
C13 C 0.6671(9) 0.4880(8) 0.5156(7) 0.020(2) Uani 1 1 d U A -1
C14 C 0.7330(9) 0.5579(8) 0.4595(7) 0.018(2) Uani 1 1 d . A -1
O14 O 0.4332(8) 0.7189(8) 0.3109(6) 0.049(3) Uani 1 1 d . A -1
C15 C 0.8256(9) 0.6577(8) 0.4965(7) 0.021(3) Uani 1 1 d . A -1
C16 C 0.8595(12) 0.6858(9) 0.5874(8) 0.034(3) Uani 1 1 d . A -1
H16 H 0.9241 0.7502 0.6110 0.041 Uiso 1 1 calc R A -1
C17 C 0.7937(12) 0.6140(9) 0.6432(8) 0.035(3) Uani 1 1 d . A -1
H17 H 0.8127 0.6315 0.7040 0.042 Uiso 1 1 calc R A -1
C18 C 0.7001(11) 0.5170(9) 0.6055(7) 0.030(3) Uani 1 1 d . A -1
H18 H 0.6580 0.4697 0.6425 0.036 Uiso 1 1 calc R A -1
C19 C 0.9885(11) 0.8172(10) 0.4669(8) 0.032(3) Uani 1 1 d . A -1
H19A H 1.0154 0.8183 0.5299 0.048 Uiso 1 1 calc R A -1
H19B H 0.9710 0.8816 0.4532 0.048 Uiso 1 1 calc R A -1
H19C H 1.0535 0.8143 0.4386 0.048 Uiso 1 1 calc R A -1
C20 C 0.8971(9) 0.9250(8) 0.2180(7) 0.022(3) Uani 1 1 d . A -1
C21 C 0.8415(9) 0.9152(9) 0.1269(7) 0.022(2) Uani 1 1 d . A -1
C22 C 0.8810(9) 1.0061(9) 0.0749(7) 0.022(2) Uani 1 1 d . A -1
C23 C 0.8263(10) 1.0071(9) -0.0150(8) 0.026(3) Uani 1 1 d . A -1
H23 H 0.7583 0.9469 -0.0427 0.031 Uiso 1 1 calc R A -1
C24 C 0.8698(10) 1.0933(10) -0.0626(9) 0.033(3) Uani 1 1 d . A -1
H24 H 0.8303 1.0908 -0.1215 0.040 Uiso 1 1 calc R A -1
C25 C 0.9733(10) 1.1858(9) -0.0242(9) 0.032(3) Uani 1 1 d . A -1
H25 H 1.0033 1.2443 -0.0569 0.038 Uiso 1 1 calc R A -1
C26 C 1.0281(9) 1.1869(8) 0.0622(8) 0.026(3) Uani 1 1 d . A -1
H26 H 1.0974 1.2471 0.0880 0.032 Uiso 1 1 calc R A -1
C27 C 0.9847(9) 1.1010(8) 0.1139(8) 0.025(3) Uani 1 1 d . A -1
C28 C 1.0428(10) 1.1055(9) 0.2035(8) 0.027(3) Uani 1 1 d . A -1
H28 H 1.1112 1.1668 0.2285 0.032 Uiso 1 1 calc R A -1
C29 C 1.0015(10) 1.0222(9) 0.2549(8) 0.028(3) Uani 1 1 d . A -1
H29 H 1.0411 1.0284 0.3142 0.033 Uiso 1 1 calc R A -1
C30 C 0.7495(9) 0.8130(8) 0.0841(7) 0.022(2) Uani 1 1 d . A -1
H30 H 0.7136 0.8128 0.0247 0.027 Uiso 1 1 calc R A -1
C31 C 0.6238(9) 0.6290(9) 0.0573(7) 0.023(3) Uani 1 1 d . A -1
H31A H 0.5965 0.6545 0.0011 0.028 Uiso 1 1 calc R A -1
H31B H 0.5505 0.5931 0.0814 0.028 Uiso 1 1 calc R A -1
C32 C 0.6861(10) 0.5502(9) 0.0429(7) 0.024(3) Uani 1 1 d . A -1
C33 C 0.7196(9) 0.4935(8) 0.1137(7) 0.023(3) Uani 1 1 d . A -1
C34 C 0.7765(10) 0.4180(9) 0.0991(7) 0.027(3) Uani 1 1 d . A -1
C35 C 0.8036(14) 0.4034(11) 0.0177(10) 0.049(4) Uani 1 1 d . A -1
H35 H 0.8407 0.3535 0.0087 0.058 Uiso 1 1 calc R A -1
C36 C 0.7749(15) 0.4634(11) -0.0498(10) 0.053(4) Uani 1 1 d . A -1
H36 H 0.7955 0.4554 -0.1039 0.064 Uiso 1 1 calc R A -1
C37 C 0.7171(13) 0.5343(10) -0.0389(8) 0.041(4) Uani 1 1 d . A -1
H37 H 0.6975 0.5729 -0.0859 0.049 Uiso 1 1 calc R A -1
C38 C 0.8688(11) 0.2934(12) 0.1656(10) 0.050(4) Uani 1 1 d . A -1
H38A H 0.8301 0.2441 0.1134 0.074 Uiso 1 1 calc R A -1
H38B H 0.8716 0.2533 0.2168 0.074 Uiso 1 1 calc R A -1
H38C H 0.9524 0.3377 0.1619 0.074 Uiso 1 1 calc R A -1
C39 C 1.0790(3) 0.7365(2) 0.2703(5) 0.079(6) Uani 1 1 d D A -1
H39A H 1.1293 0.7626 0.3295 0.094 Uiso 1 1 calc R A -1
H39B H 1.0699 0.7977 0.2398 0.094 Uiso 1 1 calc R A -1
C40 C 1.1403(15) 0.6794(16) 0.2208(13) 0.084(5) Uani 1 1 d . A -1
H40A H 1.2194 0.7297 0.2136 0.125 Uiso 1 1 calc R A -1
H40B H 1.0873 0.6504 0.1637 0.125 Uiso 1 1 calc R A -1
H40C H 1.1533 0.6217 0.2535 0.125 Uiso 1 1 calc R A -1
N5 N 0.5458(16) 0.0195(14) 0.1621(12) 0.024(2) Uani 0.50 1 d P B -1
C43 C 0.5286(19) 0.0255(17) 0.0713(14) 0.024(2) Uani 0.50 1 d P B -1
H43 H 0.5502 0.0946 0.0519 0.028 Uiso 0.50 1 calc PR B -1
C44 C 0.484(2) -0.0579(16) 0.0075(15) 0.024(2) Uani 0.50 1 d P B -1
H44A H 0.4769 -0.0442 -0.0518 0.028 Uiso 0.50 1 calc PR B -1
C45 C 0.4512(19) -0.1550(17) 0.0289(14) 0.024(2) Uani 0.50 1 d P B -1
H45 H 0.4270 -0.2127 -0.0137 0.028 Uiso 0.50 1 calc PR B -1
C46 C 0.4528(19) -0.1726(17) 0.1182(14) 0.024(2) Uani 0.50 1 d P B -1
H46 H 0.4116 -0.2416 0.1335 0.028 Uiso 0.50 1 calc PR B -1
C47 C 0.5166(19) -0.0863(17) 0.1860(15) 0.024(2) Uani 0.50 1 d P B -1
H47 H 0.5381 -0.1002 0.2446 0.028 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.219(8) . ?
Eu1 O2 2.353(7) . ?
Eu1 O7 2.3786(14) . ?
Eu1 O5 2.392(7) . ?
Eu1 O8 2.470(7) . ?
Eu1 N1 2.487(9) . ?
Eu1 O9 2.501(8) . ?
Eu1 O6 2.534(9) . ?
Eu1 N3 2.913(9) . ?
Eu1 Eu2 3.8560(13) . ?
N1 C11 1.275(14) . ?
N1 C12 1.479(14) . ?
C1 O1 1.317(14) . ?
C1 C2 1.401(16) . ?
C1 C10 1.448(17) . ?
Eu2 O4 2.201(7) . ?
Eu2 O5 2.342(7) . ?
Eu2 O2 2.361(7) . ?
Eu2 O11 2.4195(12) . ?
Eu2 O12 2.486(9) . ?
Eu2 O13 2.494(8) . ?
Eu2 N2 2.496(9) . ?
Eu2 O3 2.560(7) . ?
Eu2 N4 2.887(10) . ?
Eu2 C14 3.268(10) . ?
O2 C14 1.364(12) . ?
N2 C30 1.291(14) . ?
N2 C31 1.483(13) . ?
C2 C3 1.446(15) . ?
C2 C11 1.461(15) . ?
N3 O10 1.220(12) . ?
N3 O8 1.263(12) . ?
N3 O9 1.272(14) . ?
O3 C15 1.373(13) . ?
O3 C19 1.439(12) . ?
C3 C4 1.422(16) . ?
C3 C8 1.433(16) . ?
N4 O12 1.226(11) . ?
N4 O14 1.250(13) . ?
N4 O13 1.264(13) . ?
O4 C20 1.321(13) . ?
C4 C5 1.373(17) . ?
C4 H4 0.9300 . ?
O5 C33 1.353(13) . ?
C5 C6 1.389(19) . ?
C5 H5 0.9300 . ?
O6 C34 1.399(15) . ?
O6 C38 1.432(17) . ?
C6 C7 1.355(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.427(16) . ?
C7 H7 0.9300 . ?
O7 C41 1.322(2) . ?
O7 H7A 0.8469 . ?
C42 C41 1.5098(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C8 C9 1.437(18) . ?
C9 C10 1.333(17) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O11 C39 1.496(2) . ?
O11 H11A 0.8554 . ?
C12 C13 1.512(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.378(15) . ?
C13 C14 1.409(15) . ?
C14 C15 1.410(13) . ?
C15 C16 1.392(16) . ?
C16 C17 1.415(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.414(15) . ?
C20 C29 1.443(13) . ?
C21 C22 1.444(16) . ?
C21 C30 1.453(14) . ?
C22 C23 1.412(16) . ?
C22 C27 1.428(13) . ?
C23 C24 1.364(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(16) . ?
C28 C29 1.370(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.503(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.402(16) . ?
C32 C37 1.416(17) . ?
C33 C34 1.419(17) . ?
C34 C35 1.385(18) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.501(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N5 C47 1.39(3) . ?
N5 C43 1.39(3) . ?
C43 C44 1.35(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.27(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.40(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.43(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 Eu1 O2 144.8(3) . . ?
O1 Eu1 O7 92.1(3) . . ?
O2 Eu1 O7 79.4(3) . . ?
O1 Eu1 O5 143.9(3) . . ?
O2 Eu1 O5 69.5(2) . . ?
O7 Eu1 O5 83.5(3) . . ?
O1 Eu1 O8 103.7(3) . . ?
O2 Eu1 O8 86.7(3) . . ?
O7 Eu1 O8 164.2(3) . . ?
O5 Eu1 O8 84.6(2) . . ?
O1 Eu1 N1 72.9(3) . . ?
O2 Eu1 N1 77.3(3) . . ?
O7 Eu1 N1 107.36(19) . . ?
O5 Eu1 N1 142.5(3) . . ?
O8 Eu1 N1 76.5(3) . . ?
O1 Eu1 O9 78.9(3) . . ?
O2 Eu1 O9 130.0(3) . . ?
O7 Eu1 O9 135.8(2) . . ?
O5 Eu1 O9 79.6(2) . . ?
O8 Eu1 O9 51.2(3) . . ?
N1 Eu1 O9 110.9(3) . . ?
O1 Eu1 O6 81.1(3) . . ?
O2 Eu1 O6 122.8(3) . . ?
O7 Eu1 O6 63.2(2) . . ?
O5 Eu1 O6 65.0(3) . . ?
O8 Eu1 O6 120.3(3) . . ?
N1 Eu1 O6 152.1(3) . . ?
O9 Eu1 O6 72.6(3) . . ?
O1 Eu1 N3 91.1(3) . . ?
O2 Eu1 N3 109.0(3) . . ?
O7 Eu1 N3 158.9(2) . . ?
O5 Eu1 N3 81.7(2) . . ?
O8 Eu1 N3 25.5(3) . . ?
N1 Eu1 N3 93.5(3) . . ?
O9 Eu1 N3 25.8(3) . . ?
O6 Eu1 N3 96.8(3) . . ?
O1 Eu1 Eu2 166.2(2) . . ?
O2 Eu1 Eu2 35.18(17) . . ?
O7 Eu1 Eu2 74.2(3) . . ?
O5 Eu1 Eu2 35.04(16) . . ?
O8 Eu1 Eu2 90.1(2) . . ?
N1 Eu1 Eu2 112.1(2) . . ?
O9 Eu1 Eu2 109.8(2) . . ?
O6 Eu1 Eu2 91.2(2) . . ?
N3 Eu1 Eu2 101.2(2) . . ?
C11 N1 C12 116.7(9) . . ?
C11 N1 Eu1 130.0(8) . . ?
C12 N1 Eu1 113.1(6) . . ?
O1 C1 C2 124.0(11) . . ?
O1 C1 C10 117.1(10) . . ?
C2 C1 C10 118.8(10) . . ?
C1 O1 Eu1 140.1(7) . . ?
O4 Eu2 O5 140.1(3) . . ?
O4 Eu2 O2 143.4(2) . . ?
O5 Eu2 O2 70.2(2) . . ?
O4 Eu2 O11 82.0(2) . . ?
O5 Eu2 O11 76.79(17) . . ?
O2 Eu2 O11 89.62(19) . . ?
O4 Eu2 O12 87.5(3) . . ?
O5 Eu2 O12 127.1(2) . . ?
O2 Eu2 O12 80.5(3) . . ?
O11 Eu2 O12 147.2(2) . . ?
O4 Eu2 O13 110.9(3) . . ?
O5 Eu2 O13 84.4(3) . . ?
O2 Eu2 O13 87.7(3) . . ?
O11 Eu2 O13 160.7(2) . . ?
O12 Eu2 O13 50.7(3) . . ?
O4 Eu2 N2 71.6(3) . . ?
O5 Eu2 N2 78.0(3) . . ?
O2 Eu2 N2 145.0(2) . . ?
O11 Eu2 N2 97.1(2) . . ?
O12 Eu2 N2 108.9(3) . . ?
O13 Eu2 N2 74.8(3) . . ?
O4 Eu2 O3 79.2(2) . . ?
O5 Eu2 O3 125.6(3) . . ?
O2 Eu2 O3 64.2(2) . . ?
O11 Eu2 O3 74.9(2) . . ?
O12 Eu2 O3 72.6(3) . . ?
O13 Eu2 O3 120.5(3) . . ?
N2 Eu2 O3 150.5(3) . . ?
O4 Eu2 N4 98.0(3) . . ?
O5 Eu2 N4 107.7(2) . . ?
O2 Eu2 N4 85.5(3) . . ?
O11 Eu2 N4 171.7(2) . . ?
O12 Eu2 N4 25.0(2) . . ?
O13 Eu2 N4 25.9(3) . . ?
N2 Eu2 N4 90.7(3) . . ?
O3 Eu2 N4 96.9(3) . . ?
O4 Eu2 C14 123.2(2) . . ?
O5 Eu2 C14 91.2(2) . . ?
O2 Eu2 C14 21.1(2) . . ?
O11 Eu2 C14 92.1(2) . . ?
O12 Eu2 C14 68.0(3) . . ?
O13 Eu2 C14 92.2(3) . . ?
N2 Eu2 C14 163.7(2) . . ?
O3 Eu2 C14 45.3(2) . . ?
N4 Eu2 C14 80.9(3) . . ?
O4 Eu2 Eu1 158.3(2) . . ?
O5 Eu2 Eu1 35.89(17) . . ?
O2 Eu2 Eu1 35.05(17) . . ?
O11 Eu2 Eu1 76.47(3) . . ?
O12 Eu2 Eu1 109.1(2) . . ?
O13 Eu2 Eu1 90.6(2) . . ?
N2 Eu2 Eu1 113.7(2) . . ?
O3 Eu2 Eu1 92.30(18) . . ?
N4 Eu2 Eu1 102.92(18) . . ?
C14 Eu2 Eu1 55.58(18) . . ?
C14 O2 Eu1 127.5(6) . . ?
C14 O2 Eu2 120.3(6) . . ?
Eu1 O2 Eu2 109.8(3) . . ?
C30 N2 C31 115.3(9) . . ?
C30 N2 Eu2 131.8(7) . . ?
C31 N2 Eu2 112.9(6) . . ?
C1 C2 C3 120.3(10) . . ?
C1 C2 C11 121.0(10) . . ?
C3 C2 C11 118.7(10) . . ?
O10 N3 O8 122.3(11) . . ?
O10 N3 O9 121.8(10) . . ?
O8 N3 O9 115.9(8) . . ?
O10 N3 Eu1 177.7(8) . . ?
O8 N3 Eu1 57.2(5) . . ?
O9 N3 Eu1 58.7(5) . . ?
C15 O3 C19 118.6(8) . . ?
C15 O3 Eu2 115.7(5) . . ?
C19 O3 Eu2 125.6(7) . . ?
C4 C3 C8 116.3(10) . . ?
C4 C3 C2 125.3(11) . . ?
C8 C3 C2 118.4(10) . . ?
O12 N4 O14 121.8(10) . . ?
O12 N4 O13 117.7(9) . . ?
O14 N4 O13 120.5(9) . . ?
O12 N4 Eu2 58.9(6) . . ?
O14 N4 Eu2 174.4(8) . . ?
O13 N4 Eu2 59.4(5) . . ?
C20 O4 Eu2 144.6(6) . . ?
C5 C4 C3 121.6(11) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C33 O5 Eu2 125.0(6) . . ?
C33 O5 Eu1 120.1(6) . . ?
Eu2 O5 Eu1 109.1(3) . . ?
C4 C5 C6 121.3(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C34 O6 C38 116.2(10) . . ?
C34 O6 Eu1 116.8(7) . . ?
C38 O6 Eu1 126.6(8) . . ?
C7 C6 C5 119.9(12) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.8(12) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C41 O7 Eu1 103.93(14) . . ?
C41 O7 H7A 134.7 . . ?
Eu1 O7 H7A 114.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C41 C42 107.6(4) . . ?
O7 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O7 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
N3 O8 Eu1 97.3(6) . . ?
C7 C8 C3 120.0(11) . . ?
C7 C8 C9 120.3(11) . . ?
C3 C8 C9 119.6(10) . . ?
N3 O9 Eu1 95.5(6) . . ?
C10 C9 C8 120.7(11) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C1 122.0(12) . . ?
C9 C10 H10 119.0 . . ?
C1 C10 H10 119.0 . . ?
N1 C11 C2 128.2(10) . . ?
N1 C11 H11 115.9 . . ?
C2 C11 H11 115.9 . . ?
C39 O11 Eu2 132.42(18) . . ?
C39 O11 H11A 114.7 . . ?
Eu2 O11 H11A 110.1 . . ?
N4 O12 Eu2 96.1(7) . . ?
N1 C12 C13 110.9(8) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N4 O13 Eu2 94.7(6) . . ?
C18 C13 C14 118.9(9) . . ?
C18 C13 C12 123.5(10) . . ?
C14 C13 C12 117.6(9) . . ?
O2 C14 C13 123.1(8) . . ?
O2 C14 C15 118.1(9) . . ?
C13 C14 C15 118.8(9) . . ?
O2 C14 Eu2 38.6(4) . . ?
C13 C14 Eu2 153.5(7) . . ?
C15 C14 Eu2 82.6(6) . . ?
O3 C15 C16 123.7(9) . . ?
O3 C15 C14 114.4(9) . . ?
C16 C15 C14 121.9(10) . . ?
C15 C16 C17 118.6(10) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C13 C18 C17 122.8(11) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 123.7(8) . . ?
O4 C20 C29 117.3(9) . . ?
C21 C20 C29 118.8(10) . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 C30 120.5(10) . . ?
C22 C21 C30 119.6(9) . . ?
C23 C22 C27 116.3(10) . . ?
C23 C22 C21 124.2(9) . . ?
C27 C22 C21 119.4(10) . . ?
C24 C23 C22 122.2(10) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 121.2(12) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 117.8(11) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C27 122.8(9) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 121.2(9) . . ?
C26 C27 C22 119.6(10) . . ?
C28 C27 C22 119.1(10) . . ?
C29 C28 C27 121.9(9) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C20 120.7(10) . . ?
C28 C29 H29 119.7 . . ?
C20 C29 H29 119.7 . . ?
N2 C30 C21 127.4(10) . . ?
N2 C30 H30 116.3 . . ?
C21 C30 H30 116.3 . . ?
N2 C31 C32 110.3(8) . . ?
N2 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N2 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C37 118.5(12) . . ?
C33 C32 C31 119.2(10) . . ?
C37 C32 C31 122.2(11) . . ?
O5 C33 C32 121.8(10) . . ?
O5 C33 C34 119.4(10) . . ?
C32 C33 C34 118.8(10) . . ?
C35 C34 O6 125.3(12) . . ?
C35 C34 C33 121.0(12) . . ?
O6 C34 C33 113.7(10) . . ?
C36 C35 C34 119.2(14) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.3(14) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C32 121.1(13) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
O11 C39 C40 107.1(7) . . ?
O11 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O11 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 N5 C43 112.8(18) . . ?
C44 C43 N5 127(2) . . ?
C44 C43 H43 116.3 . . ?
N5 C43 H43 116.3 . . ?
C45 C44 C43 120(2) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 118(2) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C45 C46 C47 121.0(19) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
N5 C47 C46 118.3(19) . . ?
N5 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?

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
O1 Eu1 N1 C11 7.1(8) . . . . ?
O2 Eu1 N1 C11 -154.1(9) . . . . ?
O7 Eu1 N1 C11 -79.7(9) . . . . ?
O5 Eu1 N1 C11 178.0(7) . . . . ?
O8 Eu1 N1 C11 116.3(8) . . . . ?
O9 Eu1 N1 C11 77.6(9) . . . . ?
O6 Eu1 N1 C11 -14.5(11) . . . . ?
N3 Eu1 N1 C11 97.2(8) . . . . ?
Eu2 Eu1 N1 C11 -159.2(8) . . . . ?
O1 Eu1 N1 C12 -169.6(6) . . . . ?
O2 Eu1 N1 C12 29.2(6) . . . . ?
O7 Eu1 N1 C12 103.7(6) . . . . ?
O5 Eu1 N1 C12 1.3(8) . . . . ?
O8 Eu1 N1 C12 -60.4(6) . . . . ?
O9 Eu1 N1 C12 -99.0(6) . . . . ?
O6 Eu1 N1 C12 168.8(6) . . . . ?
N3 Eu1 N1 C12 -79.5(6) . . . . ?
Eu2 Eu1 N1 C12 24.1(6) . . . . ?
C2 C1 O1 Eu1 26.0(17) . . . . ?
C10 C1 O1 Eu1 -157.2(8) . . . . ?
O2 Eu1 O1 C1 10.3(14) . . . . ?
O7 Eu1 O1 C1 84.7(11) . . . . ?
O5 Eu1 O1 C1 166.5(9) . . . . ?
O8 Eu1 O1 C1 -93.8(11) . . . . ?
N1 Eu1 O1 C1 -22.8(11) . . . . ?
O9 Eu1 O1 C1 -139.0(11) . . . . ?
O6 Eu1 O1 C1 147.1(11) . . . . ?
N3 Eu1 O1 C1 -116.1(11) . . . . ?
Eu2 Eu1 O1 C1 90.5(14) . . . . ?
O1 Eu1 Eu2 O4 1.5(10) . . . . ?
O2 Eu1 Eu2 O4 101.4(6) . . . . ?
O7 Eu1 Eu2 O4 7.5(5) . . . . ?
O5 Eu1 Eu2 O4 -94.0(6) . . . . ?
O8 Eu1 Eu2 O4 -174.4(5) . . . . ?
N1 Eu1 Eu2 O4 110.2(5) . . . . ?
O9 Eu1 Eu2 O4 -126.1(5) . . . . ?
O6 Eu1 Eu2 O4 -54.1(5) . . . . ?
N3 Eu1 Eu2 O4 -151.3(5) . . . . ?
O1 Eu1 Eu2 O5 95.5(9) . . . . ?
O2 Eu1 Eu2 O5 -164.6(4) . . . . ?
O7 Eu1 Eu2 O5 101.5(3) . . . . ?
O8 Eu1 Eu2 O5 -80.4(3) . . . . ?
N1 Eu1 Eu2 O5 -155.8(3) . . . . ?
O9 Eu1 Eu2 O5 -32.1(4) . . . . ?
O6 Eu1 Eu2 O5 39.9(3) . . . . ?
N3 Eu1 Eu2 O5 -57.3(4) . . . . ?
O1 Eu1 Eu2 O2 -99.9(9) . . . . ?
O7 Eu1 Eu2 O2 -93.9(3) . . . . ?
O5 Eu1 Eu2 O2 164.6(4) . . . . ?
O8 Eu1 Eu2 O2 84.2(3) . . . . ?
N1 Eu1 Eu2 O2 8.8(4) . . . . ?
O9 Eu1 Eu2 O2 132.5(4) . . . . ?
O6 Eu1 Eu2 O2 -155.6(4) . . . . ?
N3 Eu1 Eu2 O2 107.2(4) . . . . ?
O1 Eu1 Eu2 O11 9.4(9) . . . . ?
O2 Eu1 Eu2 O11 109.3(3) . . . . ?
O7 Eu1 Eu2 O11 15.42(10) . . . . ?
O5 Eu1 Eu2 O11 -86.1(3) . . . . ?
O8 Eu1 Eu2 O11 -166.5(2) . . . . ?
N1 Eu1 Eu2 O11 118.1(2) . . . . ?
O9 Eu1 Eu2 O11 -118.2(2) . . . . ?
O6 Eu1 Eu2 O11 -46.2(2) . . . . ?
N3 Eu1 Eu2 O11 -143.4(2) . . . . ?
O1 Eu1 Eu2 O12 -136.8(9) . . . . ?
O2 Eu1 Eu2 O12 -36.9(4) . . . . ?
O7 Eu1 Eu2 O12 -130.8(2) . . . . ?
O5 Eu1 Eu2 O12 127.6(3) . . . . ?
O8 Eu1 Eu2 O12 47.3(3) . . . . ?
N1 Eu1 Eu2 O12 -28.1(3) . . . . ?
O9 Eu1 Eu2 O12 95.6(3) . . . . ?
O6 Eu1 Eu2 O12 167.5(3) . . . . ?
N3 Eu1 Eu2 O12 70.3(3) . . . . ?
O1 Eu1 Eu2 O13 175.0(9) . . . . ?
O2 Eu1 Eu2 O13 -85.1(4) . . . . ?
O7 Eu1 Eu2 O13 -179.0(2) . . . . ?
O5 Eu1 Eu2 O13 79.5(3) . . . . ?
O8 Eu1 Eu2 O13 -0.9(3) . . . . ?
N1 Eu1 Eu2 O13 -76.3(3) . . . . ?
O9 Eu1 Eu2 O13 47.4(3) . . . . ?
O6 Eu1 Eu2 O13 119.3(3) . . . . ?
N3 Eu1 Eu2 O13 22.1(3) . . . . ?
O1 Eu1 Eu2 N2 101.4(9) . . . . ?
O2 Eu1 Eu2 N2 -158.7(4) . . . . ?
O7 Eu1 Eu2 N2 107.3(2) . . . . ?
O5 Eu1 Eu2 N2 5.8(4) . . . . ?
O8 Eu1 Eu2 N2 -74.6(3) . . . . ?
N1 Eu1 Eu2 N2 -150.0(3) . . . . ?
O9 Eu1 Eu2 N2 -26.2(3) . . . . ?
O6 Eu1 Eu2 N2 45.7(3) . . . . ?
N3 Eu1 Eu2 N2 -51.5(3) . . . . ?
O1 Eu1 Eu2 O3 -64.4(9) . . . . ?
O2 Eu1 Eu2 O3 35.5(3) . . . . ?
O7 Eu1 Eu2 O3 -58.45(19) . . . . ?
O5 Eu1 Eu2 O3 -160.0(3) . . . . ?
O8 Eu1 Eu2 O3 119.6(3) . . . . ?
N1 Eu1 Eu2 O3 44.2(3) . . . . ?
O9 Eu1 Eu2 O3 168.0(3) . . . . ?
O6 Eu1 Eu2 O3 -120.1(3) . . . . ?
N3 Eu1 Eu2 O3 142.7(3) . . . . ?
O1 Eu1 Eu2 N4 -162.0(9) . . . . ?
O2 Eu1 Eu2 N4 -62.1(3) . . . . ?
O7 Eu1 Eu2 N4 -156.04(19) . . . . ?
O5 Eu1 Eu2 N4 102.4(3) . . . . ?
O8 Eu1 Eu2 N4 22.1(3) . . . . ?
N1 Eu1 Eu2 N4 -53.3(3) . . . . ?
O9 Eu1 Eu2 N4 70.4(3) . . . . ?
O6 Eu1 Eu2 N4 142.3(3) . . . . ?
N3 Eu1 Eu2 N4 45.1(3) . . . . ?
O1 Eu1 Eu2 C14 -92.7(9) . . . . ?
O2 Eu1 Eu2 C14 7.2(4) . . . . ?
O7 Eu1 Eu2 C14 -86.8(2) . . . . ?
O5 Eu1 Eu2 C14 171.7(4) . . . . ?
O8 Eu1 Eu2 C14 91.3(3) . . . . ?
N1 Eu1 Eu2 C14 15.9(3) . . . . ?
O9 Eu1 Eu2 C14 139.6(3) . . . . ?
O6 Eu1 Eu2 C14 -148.4(3) . . . . ?
N3 Eu1 Eu2 C14 114.4(3) . . . . ?
O1 Eu1 O2 C14 -6.0(10) . . . . ?
O7 Eu1 O2 C14 -84.3(7) . . . . ?
O5 Eu1 O2 C14 -171.3(8) . . . . ?
O8 Eu1 O2 C14 103.3(7) . . . . ?
N1 Eu1 O2 C14 26.4(7) . . . . ?
O9 Eu1 O2 C14 133.1(7) . . . . ?
O6 Eu1 O2 C14 -132.4(7) . . . . ?
N3 Eu1 O2 C14 115.7(7) . . . . ?
Eu2 Eu1 O2 C14 -161.9(9) . . . . ?
O1 Eu1 O2 Eu2 155.9(4) . . . . ?
O7 Eu1 O2 Eu2 77.6(3) . . . . ?
O5 Eu1 O2 Eu2 -9.4(2) . . . . ?
O8 Eu1 O2 Eu2 -94.8(3) . . . . ?
N1 Eu1 O2 Eu2 -171.7(3) . . . . ?
O9 Eu1 O2 Eu2 -65.0(4) . . . . ?
O6 Eu1 O2 Eu2 29.5(4) . . . . ?
N3 Eu1 O2 Eu2 -82.4(3) . . . . ?
O4 Eu2 O2 C14 20.9(9) . . . . ?
O5 Eu2 O2 C14 173.0(8) . . . . ?
O11 Eu2 O2 C14 96.9(7) . . . . ?
O12 Eu2 O2 C14 -51.7(7) . . . . ?
O13 Eu2 O2 C14 -102.2(7) . . . . ?
N2 Eu2 O2 C14 -161.2(7) . . . . ?
O3 Eu2 O2 C14 23.5(7) . . . . ?
N4 Eu2 O2 C14 -76.4(7) . . . . ?
Eu1 Eu2 O2 C14 163.4(9) . . . . ?
O4 Eu2 O2 Eu1 -142.5(4) . . . . ?
O5 Eu2 O2 Eu1 9.5(3) . . . . ?
O11 Eu2 O2 Eu1 -66.5(2) . . . . ?
O12 Eu2 O2 Eu1 144.9(3) . . . . ?
O13 Eu2 O2 Eu1 94.4(3) . . . . ?
N2 Eu2 O2 Eu1 35.4(6) . . . . ?
O3 Eu2 O2 Eu1 -139.9(4) . . . . ?
N4 Eu2 O2 Eu1 120.2(3) . . . . ?
C14 Eu2 O2 Eu1 -163.4(9) . . . . ?
O4 Eu2 N2 C30 -3.5(10) . . . . ?
O5 Eu2 N2 C30 -157.4(10) . . . . ?
O2 Eu2 N2 C30 177.8(9) . . . . ?
O11 Eu2 N2 C30 -82.5(10) . . . . ?
O12 Eu2 N2 C30 77.2(10) . . . . ?
O13 Eu2 N2 C30 115.3(11) . . . . ?
O3 Eu2 N2 C30 -10.7(14) . . . . ?
N4 Eu2 N2 C30 94.7(10) . . . . ?
C14 Eu2 N2 C30 153.3(10) . . . . ?
Eu1 Eu2 N2 C30 -160.9(9) . . . . ?
O4 Eu2 N2 C31 178.8(8) . . . . ?
O5 Eu2 N2 C31 24.9(7) . . . . ?
O2 Eu2 N2 C31 0.1(10) . . . . ?
O11 Eu2 N2 C31 99.7(7) . . . . ?
O12 Eu2 N2 C31 -100.5(7) . . . . ?
O13 Eu2 N2 C31 -62.4(7) . . . . ?
O3 Eu2 N2 C31 171.6(6) . . . . ?
N4 Eu2 N2 C31 -83.0(7) . . . . ?
C14 Eu2 N2 C31 -24.4(15) . . . . ?
Eu1 Eu2 N2 C31 21.4(8) . . . . ?
O1 C1 C2 C3 175.0(9) . . . . ?
C10 C1 C2 C3 -1.7(14) . . . . ?
O1 C1 C2 C11 -4.4(15) . . . . ?
C10 C1 C2 C11 179.0(9) . . . . ?
O1 Eu1 N3 O10 42(25) . . . . ?
O2 Eu1 N3 O10 -109(25) . . . . ?
O7 Eu1 N3 O10 141(25) . . . . ?
O5 Eu1 N3 O10 -174(25) . . . . ?
O8 Eu1 N3 O10 -79(25) . . . . ?
N1 Eu1 N3 O10 -31(25) . . . . ?
O9 Eu1 N3 O10 103(25) . . . . ?
O6 Eu1 N3 O10 123(25) . . . . ?
Eu2 Eu1 N3 O10 -144(25) . . . . ?
O1 Eu1 N3 O8 120.7(6) . . . . ?
O2 Eu1 N3 O8 -30.0(7) . . . . ?
O7 Eu1 N3 O8 -140.7(9) . . . . ?
O5 Eu1 N3 O8 -94.8(6) . . . . ?
N1 Eu1 N3 O8 47.7(6) . . . . ?
O9 Eu1 N3 O8 -178.2(10) . . . . ?
O6 Eu1 N3 O8 -158.2(6) . . . . ?
Eu2 Eu1 N3 O8 -65.6(6) . . . . ?
O1 Eu1 N3 O9 -61.2(6) . . . . ?
O2 Eu1 N3 O9 148.2(6) . . . . ?
O7 Eu1 N3 O9 37.5(12) . . . . ?
O5 Eu1 N3 O9 83.3(6) . . . . ?
O8 Eu1 N3 O9 178.2(10) . . . . ?
N1 Eu1 N3 O9 -134.1(6) . . . . ?
O6 Eu1 N3 O9 20.0(6) . . . . ?
Eu2 Eu1 N3 O9 112.6(6) . . . . ?
O4 Eu2 O3 C15 157.9(8) . . . . ?
O5 Eu2 O3 C15 -56.6(8) . . . . ?
O2 Eu2 O3 C15 -20.5(7) . . . . ?
O11 Eu2 O3 C15 -117.6(7) . . . . ?
O12 Eu2 O3 C15 67.1(7) . . . . ?
O13 Eu2 O3 C15 49.8(8) . . . . ?
N2 Eu2 O3 C15 164.9(7) . . . . ?
N4 Eu2 O3 C15 61.1(8) . . . . ?
C14 Eu2 O3 C15 -8.9(7) . . . . ?
Eu1 Eu2 O3 C15 -42.3(7) . . . . ?
O4 Eu2 O3 C19 -17.6(9) . . . . ?
O5 Eu2 O3 C19 127.9(9) . . . . ?
O2 Eu2 O3 C19 164.0(10) . . . . ?
O11 Eu2 O3 C19 66.9(9) . . . . ?
O12 Eu2 O3 C19 -108.4(9) . . . . ?
O13 Eu2 O3 C19 -125.7(9) . . . . ?
N2 Eu2 O3 C19 -10.6(12) . . . . ?
N4 Eu2 O3 C19 -114.5(9) . . . . ?
C14 Eu2 O3 C19 175.6(10) . . . . ?
Eu1 Eu2 O3 C19 142.2(9) . . . . ?
C1 C2 C3 C4 179.2(9) . . . . ?
C11 C2 C3 C4 -1.4(14) . . . . ?
C1 C2 C3 C8 -1.7(13) . . . . ?
C11 C2 C3 C8 177.6(8) . . . . ?
O4 Eu2 N4 O12 -66.3(7) . . . . ?
O5 Eu2 N4 O12 144.6(6) . . . . ?
O2 Eu2 N4 O12 77.1(6) . . . . ?
O11 Eu2 N4 O12 22.9(17) . . . . ?
O13 Eu2 N4 O12 171.1(11) . . . . ?
N2 Eu2 N4 O12 -137.7(7) . . . . ?
O3 Eu2 N4 O12 13.7(7) . . . . ?
C14 Eu2 N4 O12 56.3(6) . . . . ?
Eu1 Eu2 N4 O12 107.7(6) . . . . ?
O4 Eu2 N4 O14 32(8) . . . . ?
O5 Eu2 N4 O14 -117(8) . . . . ?
O2 Eu2 N4 O14 175(8) . . . . ?
O11 Eu2 N4 O14 121(7) . . . . ?
O12 Eu2 N4 O14 98(8) . . . . ?
O13 Eu2 N4 O14 -91(8) . . . . ?
N2 Eu2 N4 O14 -39(8) . . . . ?
O3 Eu2 N4 O14 112(8) . . . . ?
C14 Eu2 N4 O14 155(8) . . . . ?
Eu1 Eu2 N4 O14 -154(8) . . . . ?
O4 Eu2 N4 O13 122.6(7) . . . . ?
O5 Eu2 N4 O13 -26.5(7) . . . . ?
O2 Eu2 N4 O13 -94.1(7) . . . . ?
O11 Eu2 N4 O13 -148.3(11) . . . . ?
O12 Eu2 N4 O13 -171.1(11) . . . . ?
N2 Eu2 N4 O13 51.1(7) . . . . ?
O3 Eu2 N4 O13 -157.4(7) . . . . ?
C14 Eu2 N4 O13 -114.9(7) . . . . ?
Eu1 Eu2 N4 O13 -63.5(7) . . . . ?
O5 Eu2 O4 C20 37.7(14) . . . . ?
O2 Eu2 O4 C20 174.3(11) . . . . ?
O11 Eu2 O4 C20 95.9(12) . . . . ?
O12 Eu2 O4 C20 -115.3(12) . . . . ?
O13 Eu2 O4 C20 -69.4(13) . . . . ?
N2 Eu2 O4 C20 -4.5(12) . . . . ?
O3 Eu2 O4 C20 171.9(13) . . . . ?
N4 Eu2 O4 C20 -92.6(12) . . . . ?
C14 Eu2 O4 C20 -176.9(12) . . . . ?
Eu1 Eu2 O4 C20 103.6(12) . . . . ?
C8 C3 C4 C5 -2.3(14) . . . . ?
C2 C3 C4 C5 176.8(9) . . . . ?
O4 Eu2 O5 C33 -8.1(9) . . . . ?
O2 Eu2 O5 C33 -162.2(8) . . . . ?
O11 Eu2 O5 C33 -67.8(7) . . . . ?
O12 Eu2 O5 C33 137.3(7) . . . . ?
O13 Eu2 O5 C33 108.2(8) . . . . ?
N2 Eu2 O5 C33 32.6(8) . . . . ?
O3 Eu2 O5 C33 -128.0(7) . . . . ?
N4 Eu2 O5 C33 119.5(8) . . . . ?
C14 Eu2 O5 C33 -159.7(8) . . . . ?
Eu1 Eu2 O5 C33 -152.9(9) . . . . ?
O4 Eu2 O5 Eu1 144.8(3) . . . . ?
O2 Eu2 O5 Eu1 -9.3(3) . . . . ?
O11 Eu2 O5 Eu1 85.1(2) . . . . ?
O12 Eu2 O5 Eu1 -69.8(4) . . . . ?
O13 Eu2 O5 Eu1 -98.9(3) . . . . ?
N2 Eu2 O5 Eu1 -174.5(3) . . . . ?
O3 Eu2 O5 Eu1 24.9(4) . . . . ?
N4 Eu2 O5 Eu1 -87.6(3) . . . . ?
C14 Eu2 O5 Eu1 -6.8(3) . . . . ?
O1 Eu1 O5 C33 -1.8(9) . . . . ?
O2 Eu1 O5 C33 163.8(7) . . . . ?
O7 Eu1 O5 C33 82.8(7) . . . . ?
O8 Eu1 O5 C33 -107.6(7) . . . . ?
N1 Eu1 O5 C33 -167.0(6) . . . . ?
O9 Eu1 O5 C33 -56.1(7) . . . . ?
O6 Eu1 O5 C33 19.4(6) . . . . ?
N3 Eu1 O5 C33 -82.2(7) . . . . ?
Eu2 Eu1 O5 C33 154.4(8) . . . . ?
O1 Eu1 O5 Eu2 -156.2(4) . . . . ?
O2 Eu1 O5 Eu2 9.4(3) . . . . ?
O7 Eu1 O5 Eu2 -71.6(3) . . . . ?
O8 Eu1 O5 Eu2 97.9(3) . . . . ?
N1 Eu1 O5 Eu2 38.6(5) . . . . ?
O9 Eu1 O5 Eu2 149.5(3) . . . . ?
O6 Eu1 O5 Eu2 -135.0(4) . . . . ?
N3 Eu1 O5 Eu2 123.4(3) . . . . ?
C3 C4 C5 C6 0.2(16) . . . . ?
O1 Eu1 O6 C34 150.1(7) . . . . ?
O2 Eu1 O6 C34 -57.9(7) . . . . ?
O7 Eu1 O6 C34 -113.0(8) . . . . ?
O5 Eu1 O6 C34 -17.5(6) . . . . ?
O8 Eu1 O6 C34 49.4(8) . . . . ?
N1 Eu1 O6 C34 170.9(6) . . . . ?
O9 Eu1 O6 C34 69.0(7) . . . . ?
N3 Eu1 O6 C34 60.0(7) . . . . ?
Eu2 Eu1 O6 C34 -41.4(7) . . . . ?
O1 Eu1 O6 C38 -22.3(9) . . . . ?
O2 Eu1 O6 C38 129.7(8) . . . . ?
O7 Eu1 O6 C38 74.6(9) . . . . ?
O5 Eu1 O6 C38 170.2(9) . . . . ?
O8 Eu1 O6 C38 -123.0(8) . . . . ?
N1 Eu1 O6 C38 -1.4(12) . . . . ?
O9 Eu1 O6 C38 -103.4(9) . . . . ?
N3 Eu1 O6 C38 -112.4(9) . . . . ?
Eu2 Eu1 O6 C38 146.2(8) . . . . ?
C4 C5 C6 C7 1.4(17) . . . . ?
C5 C6 C7 C8 -0.8(17) . . . . ?
O1 Eu1 O7 C41 -77.2(6) . . . . ?
O2 Eu1 O7 C41 68.4(6) . . . . ?
O5 Eu1 O7 C41 138.7(6) . . . . ?
O8 Eu1 O7 C41 97.2(9) . . . . ?
N1 Eu1 O7 C41 -4.5(7) . . . . ?
O9 Eu1 O7 C41 -153.4(4) . . . . ?
O6 Eu1 O7 C41 -156.1(7) . . . . ?
N3 Eu1 O7 C41 -175.7(6) . . . . ?
Eu2 Eu1 O7 C41 104.2(6) . . . . ?
Eu1 O7 C41 C42 -151.8(4) . . . . ?
O10 N3 O8 Eu1 177.3(10) . . . . ?
O9 N3 O8 Eu1 -1.7(10) . . . . ?
O1 Eu1 O8 N3 -62.3(6) . . . . ?
O2 Eu1 O8 N3 151.8(6) . . . . ?
O7 Eu1 O8 N3 123.4(7) . . . . ?
O5 Eu1 O8 N3 82.1(6) . . . . ?
N1 Eu1 O8 N3 -130.5(6) . . . . ?
O9 Eu1 O8 N3 1.0(6) . . . . ?
O6 Eu1 O8 N3 25.3(7) . . . . ?
Eu2 Eu1 O8 N3 116.7(6) . . . . ?
C6 C7 C8 C3 -1.4(16) . . . . ?
C6 C7 C8 C9 179.6(10) . . . . ?
C4 C3 C8 C7 2.8(14) . . . . ?
C2 C3 C8 C7 -176.3(9) . . . . ?
C4 C3 C8 C9 -178.1(9) . . . . ?
C2 C3 C8 C9 2.8(14) . . . . ?
O10 N3 O9 Eu1 -177.4(10) . . . . ?
O8 N3 O9 Eu1 1.7(9) . . . . ?
O1 Eu1 O9 N3 116.8(6) . . . . ?
O2 Eu1 O9 N3 -40.6(7) . . . . ?
O7 Eu1 O9 N3 -161.7(6) . . . . ?
O5 Eu1 O9 N3 -92.4(6) . . . . ?
O8 Eu1 O9 N3 -1.0(6) . . . . ?
N1 Eu1 O9 N3 50.1(7) . . . . ?
O6 Eu1 O9 N3 -159.2(7) . . . . ?
Eu2 Eu1 O9 N3 -74.3(6) . . . . ?
C7 C8 C9 C10 178.8(10) . . . . ?
C3 C8 C9 C10 -0.3(15) . . . . ?
C8 C9 C10 C1 -3.3(16) . . . . ?
O1 C1 C10 C9 -172.6(10) . . . . ?
C2 C1 C10 C9 4.3(15) . . . . ?
C12 N1 C11 C2 180.0(9) . . . . ?
Eu1 N1 C11 C2 3.4(14) . . . . ?
C1 C2 C11 N1 -8.2(15) . . . . ?
C3 C2 C11 N1 172.4(9) . . . . ?
O4 Eu2 O11 C39 -1.6(4) . . . . ?
O5 Eu2 O11 C39 144.4(4) . . . . ?
O2 Eu2 O11 C39 -145.8(4) . . . . ?
O12 Eu2 O11 C39 -74.3(6) . . . . ?
O13 Eu2 O11 C39 132.2(8) . . . . ?
N2 Eu2 O11 C39 68.6(4) . . . . ?
O3 Eu2 O11 C39 -82.5(4) . . . . ?
N4 Eu2 O11 C39 -91.9(13) . . . . ?
C14 Eu2 O11 C39 -124.9(4) . . . . ?
Eu1 Eu2 O11 C39 -178.7(4) . . . . ?
O14 N4 O12 Eu2 -173.5(9) . . . . ?
O13 N4 O12 Eu2 8.6(10) . . . . ?
O4 Eu2 O12 N4 114.9(7) . . . . ?
O5 Eu2 O12 N4 -43.8(8) . . . . ?
O2 Eu2 O12 N4 -99.9(6) . . . . ?
O11 Eu2 O12 N4 -174.0(5) . . . . ?
O13 Eu2 O12 N4 -5.0(6) . . . . ?
N2 Eu2 O12 N4 45.3(7) . . . . ?
O3 Eu2 O12 N4 -165.7(7) . . . . ?
C14 Eu2 O12 N4 -117.6(7) . . . . ?
Eu1 Eu2 O12 N4 -79.4(6) . . . . ?
C11 N1 C12 C13 107.9(10) . . . . ?
Eu1 N1 C12 C13 -75.0(9) . . . . ?
O12 N4 O13 Eu2 -8.6(10) . . . . ?
O14 N4 O13 Eu2 173.5(9) . . . . ?
O4 Eu2 O13 N4 -63.3(7) . . . . ?
O5 Eu2 O13 N4 154.7(7) . . . . ?
O2 Eu2 O13 N4 84.4(7) . . . . ?
O11 Eu2 O13 N4 166.6(5) . . . . ?
O12 Eu2 O13 N4 4.8(6) . . . . ?
N2 Eu2 O13 N4 -126.2(7) . . . . ?
O3 Eu2 O13 N4 26.2(8) . . . . ?
C14 Eu2 O13 N4 63.7(7) . . . . ?
Eu1 Eu2 O13 N4 119.3(6) . . . . ?
N1 C12 C13 C18 -112.2(12) . . . . ?
N1 C12 C13 C14 65.7(12) . . . . ?
Eu1 O2 C14 C13 -46.2(13) . . . . ?
Eu2 O2 C14 C13 153.6(8) . . . . ?
Eu1 O2 C14 C15 134.8(8) . . . . ?
Eu2 O2 C14 C15 -25.4(12) . . . . ?
Eu1 O2 C14 Eu2 160.2(10) . . . . ?
C18 C13 C14 O2 177.5(11) . . . . ?
C12 C13 C14 O2 -0.6(15) . . . . ?
C18 C13 C14 C15 -3.5(16) . . . . ?
C12 C13 C14 C15 178.5(10) . . . . ?
C18 C13 C14 Eu2 -144.2(13) . . . . ?
C12 C13 C14 Eu2 38(2) . . . . ?
O4 Eu2 C14 O2 -165.3(7) . . . . ?
O5 Eu2 C14 O2 -6.6(7) . . . . ?
O11 Eu2 C14 O2 -83.5(7) . . . . ?
O12 Eu2 C14 O2 123.4(7) . . . . ?
O13 Eu2 C14 O2 77.8(7) . . . . ?
N2 Eu2 C14 O2 41.3(14) . . . . ?
O3 Eu2 C14 O2 -149.7(9) . . . . ?
N4 Eu2 C14 O2 101.1(7) . . . . ?
Eu1 Eu2 C14 O2 -11.5(6) . . . . ?
O4 Eu2 C14 C13 138.2(16) . . . . ?
O5 Eu2 C14 C13 -63.1(17) . . . . ?
O2 Eu2 C14 C13 -56.5(15) . . . . ?
O11 Eu2 C14 C13 -139.9(17) . . . . ?
O12 Eu2 C14 C13 66.9(16) . . . . ?
O13 Eu2 C14 C13 21.3(17) . . . . ?
N2 Eu2 C14 C13 -15(2) . . . . ?
O3 Eu2 C14 C13 153.8(18) . . . . ?
N4 Eu2 C14 C13 44.6(16) . . . . ?
Eu1 Eu2 C14 C13 -67.9(16) . . . . ?
O4 Eu2 C14 C15 -7.7(8) . . . . ?
O5 Eu2 C14 C15 150.9(6) . . . . ?
O2 Eu2 C14 C15 157.6(11) . . . . ?
O11 Eu2 C14 C15 74.1(6) . . . . ?
O12 Eu2 C14 C15 -79.1(7) . . . . ?
O13 Eu2 C14 C15 -124.7(7) . . . . ?
N2 Eu2 C14 C15 -161.2(10) . . . . ?
O3 Eu2 C14 C15 7.9(6) . . . . ?
N4 Eu2 C14 C15 -101.3(7) . . . . ?
Eu1 Eu2 C14 C15 146.1(7) . . . . ?
C19 O3 C15 C16 12.7(17) . . . . ?
Eu2 O3 C15 C16 -163.1(10) . . . . ?
C19 O3 C15 C14 -167.9(10) . . . . ?
Eu2 O3 C15 C14 16.2(12) . . . . ?
O2 C14 C15 O3 4.2(15) . . . . ?
C13 C14 C15 O3 -174.9(9) . . . . ?
Eu2 C14 C15 O3 -11.5(8) . . . . ?
O2 C14 C15 C16 -176.4(11) . . . . ?
C13 C14 C15 C16 4.5(17) . . . . ?
Eu2 C14 C15 C16 167.9(11) . . . . ?
O3 C15 C16 C17 175.7(11) . . . . ?
C14 C15 C16 C17 -3.6(19) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C13 C18 C17 1.8(19) . . . . ?
C12 C13 C18 C17 179.8(12) . . . . ?
C16 C17 C18 C13 -1(2) . . . . ?
Eu2 O4 C20 C21 9(2) . . . . ?
Eu2 O4 C20 C29 -166.1(9) . . . . ?
O4 C20 C21 C22 178.9(10) . . . . ?
C29 C20 C21 C22 -6.4(16) . . . . ?
O4 C20 C21 C30 -4.1(17) . . . . ?
C29 C20 C21 C30 170.5(10) . . . . ?
C20 C21 C22 C23 -175.9(11) . . . . ?
C30 C21 C22 C23 7.1(17) . . . . ?
C20 C21 C22 C27 6.5(16) . . . . ?
C30 C21 C22 C27 -170.5(10) . . . . ?
C27 C22 C23 C24 0.3(17) . . . . ?
C21 C22 C23 C24 -177.4(12) . . . . ?
C22 C23 C24 C25 0.8(19) . . . . ?
C23 C24 C25 C26 -0.5(19) . . . . ?
C24 C25 C26 C27 -0.9(18) . . . . ?
C25 C26 C27 C28 -179.1(12) . . . . ?
C25 C26 C27 C22 2.0(18) . . . . ?
C23 C22 C27 C26 -1.6(16) . . . . ?
C21 C22 C27 C26 176.2(10) . . . . ?
C23 C22 C27 C28 179.5(11) . . . . ?
C21 C22 C27 C28 -2.7(16) . . . . ?
C26 C27 C28 C29 -180.0(12) . . . . ?
C22 C27 C28 C29 -1.1(18) . . . . ?
C27 C28 C29 C20 1.2(19) . . . . ?
O4 C20 C29 C28 177.7(11) . . . . ?
C21 C20 C29 C28 2.7(18) . . . . ?
C31 N2 C30 C21 -175.5(10) . . . . ?
Eu2 N2 C30 C21 6.9(18) . . . . ?
C20 C21 C30 N2 -2.9(18) . . . . ?
C22 C21 C30 N2 174.1(11) . . . . ?
C30 N2 C31 C32 110.5(11) . . . . ?
Eu2 N2 C31 C32 -71.4(9) . . . . ?
N2 C31 C32 C33 66.8(12) . . . . ?
N2 C31 C32 C37 -110.6(11) . . . . ?
Eu2 O5 C33 C32 -51.8(12) . . . . ?
Eu1 O5 C33 C32 158.0(7) . . . . ?
Eu2 O5 C33 C34 129.6(8) . . . . ?
Eu1 O5 C33 C34 -20.6(11) . . . . ?
C37 C32 C33 O5 177.8(9) . . . . ?
C31 C32 C33 O5 0.3(14) . . . . ?
C37 C32 C33 C34 -3.6(14) . . . . ?
C31 C32 C33 C34 178.9(9) . . . . ?
C38 O6 C34 C35 9.3(15) . . . . ?
Eu1 O6 C34 C35 -163.9(9) . . . . ?
C38 O6 C34 C33 -172.4(9) . . . . ?
Eu1 O6 C34 C33 14.4(11) . . . . ?
O5 C33 C34 C35 -178.7(10) . . . . ?
C32 C33 C34 C35 2.7(15) . . . . ?
O5 C33 C34 O6 3.0(13) . . . . ?
C32 C33 C34 O6 -175.7(9) . . . . ?
O6 C34 C35 C36 178.3(11) . . . . ?
C33 C34 C35 C36 0.2(18) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C33 C32 C37 C36 1.8(17) . . . . ?
C31 C32 C37 C36 179.2(11) . . . . ?
Eu2 O11 C39 C40 -147.3(8) . . . . ?
C47 N5 C43 C44 3(3) . . . . ?
N5 C43 C44 C45 1(4) . . . . ?
C43 C44 C45 C46 5(3) . . . . ?
C44 C45 C46 C47 -15(3) . . . . ?
C43 N5 C47 C46 -11(3) . . . . ?
C45 C46 C47 N5 18(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 2.17 2.577(10) 109.3 .
O11 H11A O7 0.86 1.88 2.715(10) 163.4 .

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         3.619
_refine_diff_density_min         -2.663
_refine_diff_density_rms         0.297
