# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1815231'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Gd N7 O11, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H40 Gd N9 O11'
_chemical_formula_weight         932.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4044(3)
_cell_length_b                   13.4377(5)
_cell_length_c                   16.6972(6)
_cell_angle_alpha                71.4040(10)
_cell_angle_beta                 86.0310(10)
_cell_angle_gamma                77.4430(10)
_cell_volume                     1952.08(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    1.770
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25328
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11368
_reflns_number_gt                10545
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+0.6001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11368
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.28514(2) 0.42876(2) 0.29048(2) 0.01157(2) Uani 1 1 d . . . . .
O1 O 0.41799(13) 0.53751(9) 0.18957(7) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.08248(12) 0.35032(9) 0.36837(7) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.48330(15) 0.69307(11) 0.11791(8) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.37721(14) 0.57604(10) 0.33264(8) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.23480(13) 0.43986(10) 0.44165(8) 0.0122(2) Uani 1 1 d . . . . .
N4 N 0.06201(14) 0.21536(10) 0.48914(8) 0.0147(2) Uani 1 1 d . . . . .
C1 C 0.45018(16) 0.62291(12) 0.18967(9) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.5015(2) 0.65955(14) 0.04063(10) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.5469 0.5822 0.0565 0.028 Uiso 1 1 calc R U . . .
H2B H 0.5689 0.6994 0.0017 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3609(2) 0.6784(2) -0.00530(13) 0.0395(5) Uani 1 1 d . . . . .
H3A H 0.3809 0.6552 -0.0557 0.059 Uiso 1 1 calc R U . . .
H3B H 0.3157 0.7550 -0.0222 0.059 Uiso 1 1 calc R U . . .
H3C H 0.2945 0.6373 0.0321 0.059 Uiso 1 1 calc R U . . .
C4 C 0.49813(17) 0.80019(12) 0.11055(9) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.63798(18) 0.82243(13) 0.09651(10) 0.0180(3) Uani 1 1 d . . . . .
H5A H 0.7176 0.7689 0.0891 0.022 Uiso 1 1 calc R U . . .
C6 C 0.66100(19) 0.92240(13) 0.09332(10) 0.0193(3) Uani 1 1 d . . . . .
C6A C 0.8124(2) 0.94600(15) 0.07923(12) 0.0251(4) Uani 1 1 d . . . . .
H6AA H 0.8483 0.9409 0.0239 0.038 Uiso 1 1 calc R U . . .
H6AB H 0.8778 0.8938 0.1235 0.038 Uiso 1 1 calc R U . . .
H6AC H 0.8093 1.0186 0.0812 0.038 Uiso 1 1 calc R U . . .
C7 C 0.54079(19) 0.99828(13) 0.10414(10) 0.0214(3) Uani 1 1 d . . . . .
H7A H 0.5541 1.0668 0.1030 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4017(2) 0.97611(14) 0.11651(11) 0.0223(3) Uani 1 1 d . . . . .
H8A H 0.3220 1.0301 0.1232 0.027 Uiso 1 1 calc R U . . .
C9 C 0.37624(18) 0.87609(13) 0.11937(10) 0.0180(3) Uani 1 1 d . . . . .
C9A C 0.22501(19) 0.85389(15) 0.13141(12) 0.0246(3) Uani 1 1 d . . . . .
H9AA H 0.1549 0.9197 0.1311 0.037 Uiso 1 1 calc R U . . .
H9AB H 0.2195 0.7981 0.1856 0.037 Uiso 1 1 calc R U . . .
H9AC H 0.2020 0.8294 0.0854 0.037 Uiso 1 1 calc R U . . .
C10 C 0.45001(16) 0.64167(12) 0.27463(9) 0.0140(3) Uani 1 1 d . . . . .
C11 C 0.52005(17) 0.71190(12) 0.29478(10) 0.0166(3) Uani 1 1 d . . . . .
H11A H 0.5745 0.7553 0.2534 0.020 Uiso 1 1 calc R U . . .
C12 C 0.50830(17) 0.71690(12) 0.37697(10) 0.0168(3) Uani 1 1 d . . . . .
H12A H 0.5548 0.7641 0.3925 0.020 Uiso 1 1 calc R U . . .
C13 C 0.42861(17) 0.65275(12) 0.43588(10) 0.0155(3) Uani 1 1 d . . . . .
H13A H 0.4173 0.6566 0.4919 0.019 Uiso 1 1 calc R U . . .
C14 C 0.36515(16) 0.58227(11) 0.41143(9) 0.0127(3) Uani 1 1 d . . . . .
C15 C 0.09931(16) 0.30895(12) 0.44646(10) 0.0137(3) Uani 1 1 d . . . . .
C16 C -0.00485(18) 0.16228(13) 0.44032(10) 0.0193(3) Uani 1 1 d . . . . .
H16A H -0.0742 0.2174 0.3987 0.023 Uiso 1 1 calc R U . . .
H16B H -0.0605 0.1121 0.4794 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1070(2) 0.10120(15) 0.39422(12) 0.0264(4) Uani 1 1 d . . . . .
H17A H 0.0577 0.0675 0.3633 0.040 Uiso 1 1 calc R U . . .
H17B H 0.1751 0.0457 0.4351 0.040 Uiso 1 1 calc R U . . .
H17C H 0.1608 0.1508 0.3543 0.040 Uiso 1 1 calc R U . . .
C18 C 0.12520(17) 0.14641(12) 0.56990(10) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.27524(17) 0.10672(12) 0.57357(10) 0.0167(3) Uani 1 1 d . . . . .
H19A H 0.3331 0.1286 0.5247 0.020 Uiso 1 1 calc R U . . .
C20 C 0.34139(18) 0.03524(13) 0.64815(11) 0.0193(3) Uani 1 1 d . . . . .
C20A C 0.50400(19) -0.00620(15) 0.65232(13) 0.0267(4) Uani 1 1 d . . . . .
H20A H 0.5490 0.0331 0.6006 0.040 Uiso 1 1 calc R U . . .
H20B H 0.5254 -0.0828 0.6578 0.040 Uiso 1 1 calc R U . . .
H20C H 0.5433 0.0041 0.7013 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2522(2) 0.00228(14) 0.71746(11) 0.0225(3) Uani 1 1 d . . . . .
H21A H 0.2944 -0.0479 0.7685 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1023(2) 0.04148(14) 0.71330(11) 0.0224(3) Uani 1 1 d . . . . .
H22A H 0.0442 0.0175 0.7616 0.027 Uiso 1 1 calc R U . . .
C23 C 0.03545(18) 0.11549(12) 0.63955(10) 0.0175(3) Uani 1 1 d . . . . .
C23A C -0.12597(18) 0.16123(14) 0.63831(11) 0.0235(3) Uani 1 1 d . . . . .
H23A H -0.1649 0.1750 0.5820 0.035 Uiso 1 1 calc R U . . .
H23B H -0.1432 0.2285 0.6520 0.035 Uiso 1 1 calc R U . . .
H23C H -0.1747 0.1098 0.6801 0.035 Uiso 1 1 calc R U . . .
C24 C 0.15489(16) 0.37260(12) 0.49254(9) 0.0128(3) Uani 1 1 d . . . . .
C25 C 0.11435(17) 0.37371(12) 0.57409(10) 0.0156(3) Uani 1 1 d . . . . .
H25A H 0.0585 0.3250 0.6085 0.019 Uiso 1 1 calc R U . . .
C26 C 0.15797(17) 0.44806(12) 0.60366(10) 0.0163(3) Uani 1 1 d . . . . .
H26A H 0.1315 0.4513 0.6589 0.020 Uiso 1 1 calc R U . . .
C27 C 0.24034(17) 0.51754(12) 0.55211(10) 0.0156(3) Uani 1 1 d . . . . .
H27A H 0.2709 0.5688 0.5714 0.019 Uiso 1 1 calc R U . . .
C28 C 0.27763(16) 0.51076(12) 0.47108(9) 0.0130(3) Uani 1 1 d . . . . .
N1N N 0.34830(17) 0.27617(11) 0.19475(9) 0.0218(3) Uani 1 1 d . . . . .
N2N N 0.06574(16) 0.60183(12) 0.18969(10) 0.0227(3) Uani 1 1 d . . . . .
N3N N 0.51264(15) 0.26369(11) 0.39697(8) 0.0172(3) Uani 1 1 d . . . . .
O1N O 0.44407(14) 0.32393(10) 0.20689(8) 0.0248(3) Uani 1 1 d . . . . .
O2N O 0.22480(14) 0.29686(10) 0.22830(8) 0.0239(3) Uani 1 1 d . . . . .
O3N O 0.37411(18) 0.21411(11) 0.15293(9) 0.0339(3) Uani 1 1 d . . . . .
O4N O 0.12033(14) 0.51982(10) 0.16693(8) 0.0251(3) Uani 1 1 d . . . . .
O5N O 0.10145(13) 0.59674(9) 0.26381(7) 0.0208(2) Uani 1 1 d . . . . .
O6N O -0.01327(17) 0.68047(11) 0.14418(10) 0.0383(4) Uani 1 1 d . . . . .
O7N O 0.53189(13) 0.35917(9) 0.36077(7) 0.0188(2) Uani 1 1 d . . . . .
O8N O 0.38738(12) 0.24723(9) 0.38808(7) 0.0178(2) Uani 1 1 d . . . . .
O9N O 0.60832(14) 0.19309(10) 0.43855(9) 0.0286(3) Uani 1 1 d . . . . .
N1S N -0.0173(3) 0.84679(18) -0.09776(14) 0.0510(5) Uani 1 1 d . . . . .
N2S N 0.7717(2) 0.5090(2) 0.21514(15) 0.0540(6) Uani 1 1 d . . . . .
C1S C -0.0351(2) 0.76055(19) -0.07195(14) 0.0373(5) Uani 1 1 d . . . . .
C2S C -0.0554(3) 0.64994(19) -0.03969(15) 0.0423(5) Uani 1 1 d . . . . .
H2SA H 0.0255 0.6056 -0.0020 0.063 Uiso 1 1 calc R U . . .
H2SB H -0.0582 0.6222 -0.0871 0.063 Uiso 1 1 calc R U . . .
H2SC H -0.1473 0.6479 -0.0083 0.063 Uiso 1 1 calc R U . . .
C3S C 0.7896(2) 0.4203(2) 0.22142(14) 0.0398(5) Uani 1 1 d . . . . .
C4S C 0.8122(3) 0.3063(2) 0.23003(15) 0.0481(6) Uani 1 1 d . . . . .
H4SA H 0.7603 0.2702 0.2801 0.072 Uiso 1 1 calc R U . . .
H4SB H 0.9166 0.2743 0.2361 0.072 Uiso 1 1 calc R U . . .
H4SC H 0.7750 0.2980 0.1797 0.072 Uiso 1 1 calc R U . . .


_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
Gd01 O1 2.3383(11) . ?
Gd01 O5N 2.4592(12) . ?
Gd01 O2 2.4680(11) . ?
Gd01 O4N 2.4827(12) . ?
Gd01 O8N 2.4885(11) . ?
Gd01 O1N 2.4932(12) . ?
Gd01 O2N 2.4968(12) . ?
Gd01 O7N 2.5239(12) . ?
Gd01 N3 2.5810(12) . ?
Gd01 N2 2.6229(12) . ?
Gd01 N2N 2.8977(14) . ?
Gd01 N1N 2.9226(14) . ?
O1 C1 1.2492(18) . ?
O2 C15 1.2499(18) . ?
N1 C1 1.3331(19) . ?
N1 C4 1.442(2) . ?
N1 C2 1.485(2) . ?
N2 C14 1.3403(19) . ?
N2 C10 1.3456(19) . ?
N3 C28 1.3432(19) . ?
N3 C24 1.3493(19) . ?
N4 C15 1.3410(19) . ?
N4 C18 1.4509(19) . ?
N4 C16 1.485(2) . ?
C1 C10 1.518(2) . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.393(2) . ?
C4 C5 1.399(2) . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(2) . ?
C6 C6A 1.512(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 C8 1.391(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8A 0.9500 . ?
C9 C9A 1.503(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 C11 1.393(2) . ?
C11 C12 1.391(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13A 0.9500 . ?
C14 C28 1.488(2) . ?
C15 C24 1.505(2) . ?
C16 C17 1.513(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.394(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.395(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C20A 1.508(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21 C22 1.391(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.398(2) . ?
C22 H22A 0.9500 . ?
C23 C23A 1.508(2) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24 C25 1.392(2) . ?
C25 C26 1.390(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.400(2) . ?
C27 H27A 0.9500 . ?
N1N O3N 1.2255(18) . ?
N1N O2N 1.2685(19) . ?
N1N O1N 1.2742(19) . ?
N2N O6N 1.2128(19) . ?
N2N O4N 1.271(2) . ?
N2N O5N 1.2816(19) . ?
N3N O9N 1.2194(18) . ?
N3N O8N 1.2716(17) . ?
N3N O7N 1.2789(17) . ?
N1S C1S 1.146(3) . ?
N2S C3S 1.139(3) . ?
C1S C2S 1.461(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.461(4) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd01 O5N 83.03(4) . . ?
O1 Gd01 O2 162.29(4) . . ?
O5N Gd01 O2 82.58(4) . . ?
O1 Gd01 O4N 74.50(4) . . ?
O5N Gd01 O4N 51.82(4) . . ?
O2 Gd01 O4N 88.47(4) . . ?
O1 Gd01 O8N 125.36(4) . . ?
O5N Gd01 O8N 148.36(4) . . ?
O2 Gd01 O8N 71.38(4) . . ?
O4N Gd01 O8N 141.44(4) . . ?
O1 Gd01 O1N 69.26(4) . . ?
O5N Gd01 O1N 138.07(4) . . ?
O2 Gd01 O1N 116.38(4) . . ?
O4N Gd01 O1N 89.72(4) . . ?
O8N Gd01 O1N 71.77(4) . . ?
O1 Gd01 O2N 107.61(4) . . ?
O5N Gd01 O2N 114.28(4) . . ?
O2 Gd01 O2N 69.44(4) . . ?
O4N Gd01 O2N 68.69(4) . . ?
O8N Gd01 O2N 73.45(4) . . ?
O1N Gd01 O2N 51.23(4) . . ?
O1 Gd01 O7N 81.04(4) . . ?
O5N Gd01 O7N 134.97(4) . . ?
O2 Gd01 O7N 116.54(4) . . ?
O4N Gd01 O7N 153.62(4) . . ?
O8N Gd01 O7N 51.15(4) . . ?
O1N Gd01 O7N 72.24(4) . . ?
O2N Gd01 O7N 110.66(4) . . ?
O1 Gd01 N3 123.91(4) . . ?
O5N Gd01 N3 78.64(4) . . ?
O2 Gd01 N3 62.80(4) . . ?
O4N Gd01 N3 126.19(4) . . ?
O8N Gd01 N3 73.68(4) . . ?
O1N Gd01 N3 143.02(4) . . ?
O2N Gd01 N3 128.30(4) . . ?
O7N Gd01 N3 76.09(4) . . ?
O1 Gd01 N2 62.57(4) . . ?
O5N Gd01 N2 67.63(4) . . ?
O2 Gd01 N2 120.34(4) . . ?
O4N Gd01 N2 108.21(4) . . ?
O8N Gd01 N2 110.34(4) . . ?
O1N Gd01 N2 120.37(4) . . ?
O2N Gd01 N2 170.06(4) . . ?
O7N Gd01 N2 67.62(4) . . ?
N3 Gd01 N2 61.40(4) . . ?
O1 Gd01 N2N 75.52(4) . . ?
O5N Gd01 N2N 26.07(4) . . ?
O2 Gd01 N2N 87.05(4) . . ?
O4N Gd01 N2N 25.89(4) . . ?
O8N Gd01 N2N 157.18(4) . . ?
O1N Gd01 N2N 113.47(4) . . ?
O2N Gd01 N2N 92.38(4) . . ?
O7N Gd01 N2N 151.23(4) . . ?
N3 Gd01 N2N 103.48(4) . . ?
N2 Gd01 N2N 86.68(4) . . ?
O1 Gd01 N1N 88.16(4) . . ?
O5N Gd01 N1N 129.46(4) . . ?
O2 Gd01 N1N 93.06(4) . . ?
O4N Gd01 N1N 77.84(4) . . ?
O8N Gd01 N1N 71.04(4) . . ?
O1N Gd01 N1N 25.68(4) . . ?
O2N Gd01 N1N 25.55(4) . . ?
O7N Gd01 N1N 91.82(4) . . ?
N3 Gd01 N1N 142.22(4) . . ?
N2 Gd01 N1N 145.73(4) . . ?
N2N Gd01 N1N 103.73(4) . . ?
C1 O1 Gd01 128.27(10) . . ?
C15 O2 Gd01 115.90(9) . . ?
C1 N1 C4 123.93(13) . . ?
C1 N1 C2 117.75(13) . . ?
C4 N1 C2 118.30(12) . . ?
C14 N2 C10 118.96(13) . . ?
C14 N2 Gd01 122.38(9) . . ?
C10 N2 Gd01 118.41(9) . . ?
C28 N3 C24 118.56(13) . . ?
C28 N3 Gd01 124.25(10) . . ?
C24 N3 Gd01 117.13(9) . . ?
C15 N4 C18 123.40(13) . . ?
C15 N4 C16 117.41(13) . . ?
C18 N4 C16 115.74(12) . . ?
O1 C1 N1 120.73(14) . . ?
O1 C1 C10 116.85(13) . . ?
N1 C1 C10 122.42(13) . . ?
N1 C2 C3 113.80(16) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 122.62(15) . . ?
C9 C4 N1 119.91(14) . . ?
C5 C4 N1 117.46(14) . . ?
C6 C5 C4 120.35(15) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 117.71(15) . . ?
C5 C6 C6A 120.36(16) . . ?
C7 C6 C6A 121.93(15) . . ?
C6 C6A H6AA 109.5 . . ?
C6 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C6 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8 C7 C6 121.53(16) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 121.56(16) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C4 C9 C8 116.20(15) . . ?
C4 C9 C9A 122.85(15) . . ?
C8 C9 C9A 120.95(15) . . ?
C9 C9A H9AA 109.5 . . ?
C9 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C9 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N2 C10 C11 122.20(14) . . ?
N2 C10 C1 110.85(13) . . ?
C11 C10 C1 126.87(14) . . ?
C12 C11 C10 118.33(14) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C13 C12 C11 119.61(14) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 118.63(14) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
N2 C14 C13 122.18(14) . . ?
N2 C14 C28 115.96(13) . . ?
C13 C14 C28 121.86(13) . . ?
O2 C15 N4 122.42(14) . . ?
O2 C15 C24 116.91(13) . . ?
N4 C15 C24 120.55(13) . . ?
N4 C16 C17 112.59(13) . . ?
N4 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.77(14) . . ?
C19 C18 N4 117.98(14) . . ?
C23 C18 N4 120.09(14) . . ?
C18 C19 C20 120.72(15) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 117.84(15) . . ?
C21 C20 C20A 121.55(15) . . ?
C19 C20 C20A 120.61(16) . . ?
C20 C20A H20A 109.5 . . ?
C20 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C20 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22 C21 C20 121.20(15) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C23 121.38(16) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C18 C23 C22 117.05(15) . . ?
C18 C23 C23A 122.69(15) . . ?
C22 C23 C23A 120.23(15) . . ?
C23 C23A H23A 109.5 . . ?
C23 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C23 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N3 C24 C25 122.91(14) . . ?
N3 C24 C15 111.79(13) . . ?
C25 C24 C15 124.79(13) . . ?
C26 C25 C24 118.10(14) . . ?
C26 C25 H25A 121.0 . . ?
C24 C25 H25A 121.0 . . ?
C27 C26 C25 119.61(14) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 118.82(14) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
N3 C28 C27 122.00(14) . . ?
N3 C28 C14 115.51(13) . . ?
C27 C28 C14 122.48(13) . . ?
O3N N1N O2N 122.05(15) . . ?
O3N N1N O1N 121.87(16) . . ?
O2N N1N O1N 116.08(13) . . ?
O3N N1N Gd01 178.53(12) . . ?
O2N N1N Gd01 58.12(8) . . ?
O1N N1N Gd01 57.98(8) . . ?
O6N N2N O4N 122.55(16) . . ?
O6N N2N O5N 121.92(16) . . ?
O4N N2N O5N 115.52(13) . . ?
O6N N2N Gd01 172.52(12) . . ?
O4N N2N Gd01 58.51(8) . . ?
O5N N2N Gd01 57.50(8) . . ?
O9N N3N O8N 122.07(14) . . ?
O9N N3N O7N 121.83(14) . . ?
O8N N3N O7N 116.09(13) . . ?
O9N N3N Gd01 177.26(11) . . ?
O8N N3N Gd01 57.29(7) . . ?
O7N N3N Gd01 58.93(7) . . ?
N1N O1N Gd01 96.34(9) . . ?
N1N O2N Gd01 96.33(9) . . ?
N2N O4N Gd01 95.60(9) . . ?
N2N O5N Gd01 96.43(9) . . ?
N3N O7N Gd01 95.34(9) . . ?
N3N O8N Gd01 97.24(9) . . ?
N1S C1S C2S 179.0(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.6(3) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 O1 C1 N1 -157.93(11) . . . . ?
Gd01 O1 C1 C10 22.3(2) . . . . ?
C4 N1 C1 O1 169.43(15) . . . . ?
C2 N1 C1 O1 -8.7(2) . . . . ?
C4 N1 C1 C10 -10.8(2) . . . . ?
C2 N1 C1 C10 171.10(14) . . . . ?
C1 N1 C2 C3 85.8(2) . . . . ?
C4 N1 C2 C3 -92.42(19) . . . . ?
C1 N1 C4 C9 -67.9(2) . . . . ?
C2 N1 C4 C9 110.13(17) . . . . ?
C1 N1 C4 C5 110.61(18) . . . . ?
C2 N1 C4 C5 -71.32(19) . . . . ?
C9 C4 C5 C6 2.0(2) . . . . ?
N1 C4 C5 C6 -176.55(14) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C4 C5 C6 C6A 179.23(15) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6A C6 C7 C8 179.56(16) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C5 C4 C9 C8 -2.3(2) . . . . ?
N1 C4 C9 C8 176.20(14) . . . . ?
C5 C4 C9 C9A 177.78(15) . . . . ?
N1 C4 C9 C9A -3.7(2) . . . . ?
C7 C8 C9 C4 1.0(2) . . . . ?
C7 C8 C9 C9A -179.03(16) . . . . ?
C14 N2 C10 C11 3.5(2) . . . . ?
Gd01 N2 C10 C11 -170.92(11) . . . . ?
C14 N2 C10 C1 -179.49(13) . . . . ?
Gd01 N2 C10 C1 6.06(16) . . . . ?
O1 C1 C10 N2 -16.68(19) . . . . ?
N1 C1 C10 N2 163.56(14) . . . . ?
O1 C1 C10 C11 160.12(15) . . . . ?
N1 C1 C10 C11 -19.6(2) . . . . ?
N2 C10 C11 C12 -2.8(2) . . . . ?
C1 C10 C11 C12 -179.26(15) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 C14 1.7(2) . . . . ?
C10 N2 C14 C13 -1.6(2) . . . . ?
Gd01 N2 C14 C13 172.64(11) . . . . ?
C10 N2 C14 C28 177.36(13) . . . . ?
Gd01 N2 C14 C28 -8.41(17) . . . . ?
C12 C13 C14 N2 -1.0(2) . . . . ?
C12 C13 C14 C28 -179.91(14) . . . . ?
Gd01 O2 C15 N4 -137.77(12) . . . . ?
Gd01 O2 C15 C24 46.16(15) . . . . ?
C18 N4 C15 O2 156.58(14) . . . . ?
C16 N4 C15 O2 -1.5(2) . . . . ?
C18 N4 C15 C24 -27.5(2) . . . . ?
C16 N4 C15 C24 174.39(13) . . . . ?
C15 N4 C16 C17 80.43(18) . . . . ?
C18 N4 C16 C17 -79.37(17) . . . . ?
C15 N4 C18 C19 -60.1(2) . . . . ?
C16 N4 C18 C19 98.32(16) . . . . ?
C15 N4 C18 C23 124.37(16) . . . . ?
C16 N4 C18 C23 -77.18(18) . . . . ?
C23 C18 C19 C20 -0.9(2) . . . . ?
N4 C18 C19 C20 -176.35(14) . . . . ?
C18 C19 C20 C21 2.2(2) . . . . ?
C18 C19 C20 C20A -179.03(15) . . . . ?
C19 C20 C21 C22 -1.7(2) . . . . ?
C20A C20 C21 C22 179.53(16) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C19 C18 C23 C22 -0.8(2) . . . . ?
N4 C18 C23 C22 174.47(14) . . . . ?
C19 C18 C23 C23A 177.08(15) . . . . ?
N4 C18 C23 C23A -7.6(2) . . . . ?
C21 C22 C23 C18 1.3(2) . . . . ?
C21 C22 C23 C23A -176.63(16) . . . . ?
C28 N3 C24 C25 0.3(2) . . . . ?
Gd01 N3 C24 C25 -177.00(11) . . . . ?
C28 N3 C24 C15 172.42(12) . . . . ?
Gd01 N3 C24 C15 -4.85(15) . . . . ?
O2 C15 C24 N3 -26.54(19) . . . . ?
N4 C15 C24 N3 157.31(13) . . . . ?
O2 C15 C24 C25 145.43(15) . . . . ?
N4 C15 C24 C25 -30.7(2) . . . . ?
N3 C24 C25 C26 0.4(2) . . . . ?
C15 C24 C25 C26 -170.76(14) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C24 N3 C28 C27 -0.8(2) . . . . ?
Gd01 N3 C28 C27 176.26(11) . . . . ?
C24 N3 C28 C14 -179.94(13) . . . . ?
Gd01 N3 C28 C14 -2.89(17) . . . . ?
C26 C27 C28 N3 0.7(2) . . . . ?
C26 C27 C28 C14 179.77(14) . . . . ?
N2 C14 C28 N3 7.19(19) . . . . ?
C13 C14 C28 N3 -173.86(13) . . . . ?
N2 C14 C28 C27 -171.95(14) . . . . ?
C13 C14 C28 C27 7.0(2) . . . . ?
O3N N1N O1N Gd01 178.28(14) . . . . ?
O2N N1N O1N Gd01 -1.55(14) . . . . ?
O3N N1N O2N Gd01 -178.28(14) . . . . ?
O1N N1N O2N Gd01 1.55(14) . . . . ?
O6N N2N O4N Gd01 171.26(15) . . . . ?
O5N N2N O4N Gd01 -7.75(14) . . . . ?
O6N N2N O5N Gd01 -171.18(15) . . . . ?
O4N N2N O5N Gd01 7.84(14) . . . . ?
O9N N3N O7N Gd01 176.91(13) . . . . ?
O8N N3N O7N Gd01 -4.10(13) . . . . ?
O9N N3N O8N Gd01 -176.84(13) . . . . ?
O7N N3N O8N Gd01 4.17(13) . . . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.074

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1815232'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Eu N7 O11'
_chemical_formula_sum            'C32 H34 Eu N7 O11'
_chemical_formula_weight         844.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   47.880(4)
_cell_length_b                   8.6436(7)
_cell_length_c                   17.1229(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.877(2)
_cell_angle_gamma                90
_cell_volume                     6934.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    343
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    1.879
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29263
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7561
_reflns_number_gt                4971
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7561
_refine_ls_number_parameters     499
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.12557(2) 0.70875(4) 0.19091(2) 0.03691(12) Uani 1 1 d . . . . .
O1 O 0.10671(10) 0.5034(6) 0.2613(3) 0.0524(13) Uani 1 1 d . . . . .
O2 O 0.14501(11) 0.9310(6) 0.1385(3) 0.0624(14) Uani 1 1 d . . . . .
N1 N 0.06899(13) 0.3410(7) 0.2539(4) 0.0554(16) Uani 1 1 d . . . . .
N2 N 0.18072(12) 1.0390(6) 0.0926(3) 0.0435(13) Uani 1 1 d . . . . .
N15 N 0.11095(10) 0.4598(6) 0.1127(3) 0.0332(11) Uani 1 1 d . . . . .
N30 N 0.14421(11) 0.6705(5) 0.0617(3) 0.0350(12) Uani 1 1 d . . . . .
C1 C 0.09018(14) 0.4015(8) 0.2240(4) 0.0478(17) Uani 1 1 d . . . . .
C2 C 0.06671(19) 0.3887(12) 0.3369(5) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.0578 0.3039 0.3621 0.093 Uiso 1 1 calc R U . . .
H2B H 0.0861 0.4064 0.3693 0.093 Uiso 1 1 calc R U . . .
C3 C 0.0495(2) 0.5315(13) 0.3362(6) 0.101(4) Uani 1 1 d . . . . .
H3A H 0.0474 0.5552 0.3907 0.151 Uiso 1 1 calc R U . . .
H3B H 0.0306 0.5160 0.3020 0.151 Uiso 1 1 calc R U . . .
H3C H 0.0591 0.6177 0.3156 0.151 Uiso 1 1 calc R U . . .
C4 C 0.04683(15) 0.2407(9) 0.2105(5) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.02636(17) 0.2946(11) 0.1470(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.0267 0.3990 0.1298 0.079 Uiso 0.274(10) 1 calc R U P A 2
C5A C 0.0254(2) 0.4486(14) 0.1131(7) 0.070(3) Uani 0.726(10) 1 d . . P A 1
H5AA H 0.0057 0.4746 0.0880 0.105 Uiso 0.726(10) 1 calc R U P A 1
H5AB H 0.0373 0.4519 0.0729 0.105 Uiso 0.726(10) 1 calc R U P A 1
H5AC H 0.0326 0.5235 0.1554 0.105 Uiso 0.726(10) 1 calc R U P A 1
C9A C 0.0659(6) 0.048(4) 0.3204(19) 0.070(3) Uani 0.274(10) 1 d . . P A 2
H9AA H 0.0668 -0.0642 0.3274 0.105 Uiso 0.274(10) 1 calc R U P A 2
H9AB H 0.0579 0.0951 0.3631 0.105 Uiso 0.274(10) 1 calc R U P A 2
H9AC H 0.0851 0.0893 0.3223 0.105 Uiso 0.274(10) 1 calc R U P A 2
C6 C 0.00544(18) 0.1940(15) 0.1089(5) 0.085(3) Uani 1 1 d . . . . .
H6A H -0.0088 0.2298 0.0656 0.102 Uiso 1 1 calc R U . . .
C7 C 0.00514(19) 0.0415(14) 0.1335(5) 0.075(3) Uani 1 1 d . . . . .
C7A C -0.0178(2) -0.0701(14) 0.0892(6) 0.105(4) Uani 1 1 d . U . . .
H7AA H -0.0256 -0.1309 0.1282 0.157 Uiso 1 1 calc R U . . .
H7AB H -0.0093 -0.1398 0.0555 0.157 Uiso 1 1 calc R U . . .
H7AC H -0.0332 -0.0106 0.0559 0.157 Uiso 1 1 calc R U . . .
C8 C 0.02522(18) -0.0080(11) 0.1972(5) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.0247 -0.1121 0.2146 0.084 Uiso 1 1 calc R U . . .
C9 C 0.04601(15) 0.0886(9) 0.2364(5) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.0597 0.0523 0.2808 0.070 Uiso 0.726(10) 1 calc R U P A 1
C10 C 0.09616(13) 0.3503(8) 0.1444(4) 0.0387(15) Uani 1 1 d . . . . .
C11 C 0.08994(13) 0.2050(7) 0.1092(4) 0.0418(15) Uani 1 1 d . . . . .
H11A H 0.0800 0.1293 0.1333 0.050 Uiso 1 1 calc R U . . .
C12 C 0.09837(14) 0.1745(7) 0.0397(4) 0.0438(16) Uani 1 1 d . . . . .
H12A H 0.0940 0.0776 0.0139 0.053 Uiso 1 1 calc R U . . .
C13 C 0.11338(14) 0.2853(7) 0.0064(4) 0.0424(15) Uani 1 1 d . . . . .
H13A H 0.1195 0.2650 -0.0420 0.051 Uiso 1 1 calc R U . . .
C14 C 0.11932(13) 0.4259(7) 0.0448(4) 0.0360(14) Uani 1 1 d . . . . .
C16 C 0.16181(15) 0.9238(8) 0.0921(4) 0.0474(17) Uani 1 1 d D . . . .
C17 C 0.18008(16) 1.1716(7) 0.1482(5) 0.0519(19) Uani 1 1 d . . . . .
H17A H 0.1604 1.1854 0.1568 0.062 Uiso 1 1 calc R U . . .
H17B H 0.1857 1.2676 0.1238 0.062 Uiso 1 1 calc R U . . .
C18 C 0.20017(19) 1.1447(10) 0.2280(5) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.2012 1.2386 0.2606 0.108 Uiso 1 1 calc R U . . .
H18B H 0.2192 1.1195 0.2192 0.108 Uiso 1 1 calc R U . . .
H18C H 0.1931 1.0587 0.2557 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2026(2) 1.0386(12) 0.0434(5) 0.0357(19) Uani 0.754(7) 1 d . U P B 1
C20 C 0.22684(19) 0.9538(11) 0.0626(5) 0.040(2) Uani 0.754(7) 1 d . U P B 1
C20A C 0.2334(2) 0.8482(13) 0.1342(7) 0.067(3) Uani 0.754(7) 1 d . U P B 1
H20A H 0.2155 0.8119 0.1471 0.101 Uiso 0.754(7) 1 calc R U P B 1
H20B H 0.2444 0.9048 0.1798 0.101 Uiso 0.754(7) 1 calc R U P B 1
H20C H 0.2445 0.7593 0.1220 0.101 Uiso 0.754(7) 1 calc R U P B 1
C21 C 0.2462(2) 0.9639(11) 0.0132(6) 0.050(2) Uani 0.754(7) 1 d . U P B 1
H21A H 0.2633 0.9050 0.0262 0.060 Uiso 0.754(7) 1 calc R U P B 1
C22A C 0.2629(3) 1.0661(15) -0.1097(8) 0.084(4) Uani 0.754(7) 1 d . U P B 1
H22A H 0.2648 1.1741 -0.1252 0.127 Uiso 0.754(7) 1 calc R U P B 1
H22B H 0.2560 1.0036 -0.1575 0.127 Uiso 0.754(7) 1 calc R U P B 1
H22C H 0.2815 1.0271 -0.0819 0.127 Uiso 0.754(7) 1 calc R U P B 1
C22 C 0.2419(2) 1.0562(12) -0.0547(6) 0.052(2) Uani 0.754(7) 1 d . U P B 1
C23 C 0.2166(2) 1.1413(12) -0.0715(6) 0.054(3) Uani 0.754(7) 1 d . U P B 1
H23A H 0.2128 1.2045 -0.1178 0.065 Uiso 0.754(7) 1 calc R U P B 1
C24 C 0.1974(2) 1.1358(11) -0.0230(6) 0.044(2) Uani 0.754(7) 1 d . U P B 1
H24A H 0.1807 1.1976 -0.0343 0.053 Uiso 0.754(7) 1 calc R U P B 1
C19' C 0.2063(4) 1.035(3) 0.0653(12) 0.0357(19) Uani 0.246(7) 1 d DG . P B 2
C20' C 0.2274(4) 0.928(2) 0.0952(10) 0.040(2) Uani 0.246(7) 1 d G . P B 2
H20D H 0.2260 0.8676 0.1406 0.048 Uiso 0.246(7) 1 calc R U P B 2
C21' C 0.2505(4) 0.909(2) 0.0587(12) 0.050(2) Uani 0.246(7) 1 d DG . P B 2
H21B H 0.2649 0.8353 0.0791 0.060 Uiso 0.246(7) 1 calc R U P B 2
C22' C 0.2525(4) 0.997(2) -0.0078(12) 0.052(2) Uani 0.246(7) 1 d G . P B 2
C23' C 0.2314(4) 1.105(2) -0.0377(11) 0.054(3) Uani 0.246(7) 1 d DG . P B 2
H23B H 0.2328 1.1649 -0.0831 0.065 Uiso 0.246(7) 1 calc R U P B 2
C24' C 0.2083(4) 1.124(2) -0.0011(12) 0.044(2) Uani 0.246(7) 1 d G . P B 2
C24A C 0.1847(5) 1.237(3) -0.0356(17) 0.067(3) Uani 0.246(7) 1 d D . P B 2
H24B H 0.1902 1.3411 -0.0155 0.101 Uiso 0.246(7) 1 calc R U P B 2
H24C H 0.1670 1.2062 -0.0195 0.101 Uiso 0.246(7) 1 calc R U P B 2
H24D H 0.1818 1.2363 -0.0939 0.101 Uiso 0.246(7) 1 calc R U P B 2
C22B C 0.2789(5) 0.984(4) -0.0441(19) 0.084(4) Uani 0.246(7) 1 d D . P B 2
H22D H 0.2955 0.9586 -0.0021 0.127 Uiso 0.246(7) 1 calc R U P B 2
H22E H 0.2822 1.0821 -0.0691 0.127 Uiso 0.246(7) 1 calc R U P B 2
H22F H 0.2760 0.9015 -0.0844 0.127 Uiso 0.246(7) 1 calc R U P B 2
C25 C 0.15888(14) 0.7871(7) 0.0363(4) 0.0414(15) Uani 1 1 d D . . . .
C26 C 0.16710(18) 0.7817(9) -0.0360(4) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.1778 0.8640 -0.0521 0.070 Uiso 1 1 calc R U . . .
C27 C 0.15957(18) 0.6545(9) -0.0850(4) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.1652 0.6478 -0.1350 0.077 Uiso 1 1 calc R U . . .
C28 C 0.14380(17) 0.5376(8) -0.0602(4) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.1377 0.4514 -0.0938 0.066 Uiso 1 1 calc R U . . .
C29 C 0.13689(13) 0.5479(7) 0.0155(4) 0.0380(14) Uani 1 1 d . . . . .
O4N O 0.16363(11) 0.5109(6) 0.2325(3) 0.0621(14) Uani 1 1 d . . . . .
O5N O 0.17883(13) 0.7411(7) 0.2370(4) 0.0814(19) Uani 1 1 d . . . . .
O6N O 0.20827(12) 0.5531(7) 0.2809(4) 0.0818(19) Uani 1 1 d . . . . .
O7N O 0.08987(13) 0.7963(6) 0.0720(3) 0.0632(14) Uani 1 1 d . . . . .
O8N O 0.07221(12) 0.7123(7) 0.1683(4) 0.0736(16) Uani 1 1 d . . . . .
O9N O 0.04448(15) 0.7719(10) 0.0557(5) 0.127(3) Uani 1 1 d . . . . .
N1N N 0.1151(3) 0.9179(16) 0.3164(8) 0.046(2) Uani 0.584(10) 1 d . U P C 1
O1N O 0.1251(3) 0.7726(15) 0.3297(7) 0.059(2) Uani 0.584(10) 1 d . U P C 1
O2N O 0.1089(2) 0.9582(13) 0.2483(7) 0.044(2) Uani 0.584(10) 1 d . U P C 1
O3N O 0.1109(3) 1.0010(12) 0.3707(6) 0.057(2) Uani 0.584(10) 1 d . U P C 1
O3N' O 0.1277(4) 0.9938(18) 0.3893(9) 0.057(2) Uani 0.416(10) 1 d . . P C 2
O2N' O 0.1220(3) 0.9617(19) 0.2557(10) 0.044(2) Uani 0.416(10) 1 d . . P C 2
N1N' N 0.1279(4) 0.915(2) 0.3283(11) 0.046(2) Uani 0.416(10) 1 d . . P C 2
O1N' O 0.1381(4) 0.790(2) 0.3332(11) 0.059(2) Uani 0.416(10) 1 d . . P C 2
N2N N 0.18384(14) 0.5965(7) 0.2539(4) 0.0562(16) Uani 1 1 d . . . . .
N3N N 0.06806(16) 0.7646(8) 0.0973(5) 0.0644(18) Uani 1 1 d . . . . .


_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 O2 2.389(5) . ?
Eu1 O1 2.422(4) . ?
Eu1 O1N 2.444(13) . ?
Eu1 O2N' 2.473(17) . ?
Eu1 O1N' 2.488(19) . ?
Eu1 O7N 2.491(5) . ?
Eu1 O4N 2.494(5) . ?
Eu1 O8N 2.504(5) . ?
Eu1 O5N 2.525(6) . ?
Eu1 N15 2.555(5) . ?
Eu1 O2N 2.564(11) . ?
Eu1 N30 2.573(5) . ?
O1 C1 1.265(8) . ?
O2 C16 1.242(8) . ?
N1 C1 1.334(8) . ?
N1 C4 1.451(10) . ?
N1 C2 1.505(10) . ?
N2 C16 1.345(8) . ?
N2 C19' 1.396(15) . ?
N2 C19 1.474(10) . ?
N2 C17 1.494(8) . ?
N15 C14 1.338(8) . ?
N15 C10 1.360(7) . ?
N30 C29 1.326(7) . ?
N30 C25 1.350(8) . ?
C1 C10 1.516(9) . ?
C2 C3 1.483(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.386(11) . ?
C4 C9 1.391(10) . ?
C5 C6 1.384(13) . ?
C5 C5A 1.449(13) . ?
C5 H5A 0.9500 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C9A C9 1.59(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C6 C7 1.385(14) . ?
C6 H6A 0.9500 . ?
C7 C8 1.365(12) . ?
C7 C7A 1.540(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 C9 1.365(11) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(9) . ?
C11 C12 1.359(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(8) . ?
C13 H13A 0.9500 . ?
C14 C29 1.499(8) . ?
C16 C25 1.508(8) . ?
C17 C18 1.518(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.355(12) . ?
C19 C24 1.394(12) . ?
C20 C21 1.381(13) . ?
C20 C20A 1.509(13) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21 C22 1.390(14) . ?
C21 H21A 0.9500 . ?
C22A C22 1.516(14) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 C23 1.392(14) . ?
C23 C24 1.360(13) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20D 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.3900 . ?
C22' C22B 1.522(8) . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9500 . ?
C24' C24A 1.518(8) . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C25 C26 1.375(9) . ?
C26 C27 1.385(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.405(9) . ?
C28 H28A 0.9500 . ?
O4N N2N 1.214(7) . ?
O5N N2N 1.295(8) . ?
O6N N2N 1.224(7) . ?
O7N N3N 1.241(9) . ?
O8N N3N 1.273(9) . ?
O9N N3N 1.206(9) . ?
N1N O2N 1.194(16) . ?
N1N O3N 1.226(16) . ?
N1N O1N 1.346(18) . ?
O3N' N1N' 1.25(2) . ?
O2N' N1N' 1.28(2) . ?
N1N' O1N' 1.18(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O1 172.05(16) . . ?
O2 Eu1 O1N 105.4(3) . . ?
O1 Eu1 O1N 66.6(3) . . ?
O2 Eu1 O2N' 61.7(4) . . ?
O1 Eu1 O2N' 111.0(4) . . ?
O2 Eu1 O1N' 96.1(5) . . ?
O1 Eu1 O1N' 76.1(4) . . ?
O2N' Eu1 O1N' 48.3(6) . . ?
O2 Eu1 O7N 72.75(19) . . ?
O1 Eu1 O7N 111.45(18) . . ?
O1N Eu1 O7N 125.7(3) . . ?
O2N' Eu1 O7N 90.0(4) . . ?
O1N' Eu1 O7N 134.5(5) . . ?
O2 Eu1 O4N 109.90(19) . . ?
O1 Eu1 O4N 71.37(18) . . ?
O1N Eu1 O4N 91.7(3) . . ?
O2N' Eu1 O4N 126.3(4) . . ?
O1N' Eu1 O4N 84.3(4) . . ?
O7N Eu1 O4N 141.25(18) . . ?
O2 Eu1 O8N 113.3(2) . . ?
O1 Eu1 O8N 67.23(19) . . ?
O1N Eu1 O8N 86.2(3) . . ?
O2N' Eu1 O8N 84.1(4) . . ?
O1N' Eu1 O8N 100.4(4) . . ?
O7N Eu1 O8N 50.5(2) . . ?
O4N Eu1 O8N 135.63(19) . . ?
O2 Eu1 O5N 65.3(2) . . ?
O1 Eu1 O5N 112.45(19) . . ?
O1N Eu1 O5N 83.2(3) . . ?
O2N' Eu1 O5N 85.4(4) . . ?
O1N' Eu1 O5N 68.8(4) . . ?
O7N Eu1 O5N 134.5(2) . . ?
O4N Eu1 O5N 49.84(18) . . ?
O8N Eu1 O5N 168.4(2) . . ?
O2 Eu1 N15 124.47(16) . . ?
O1 Eu1 N15 63.47(16) . . ?
O1N Eu1 N15 130.0(3) . . ?
O2N' Eu1 N15 160.5(4) . . ?
O1N' Eu1 N15 137.5(5) . . ?
O7N Eu1 N15 76.10(16) . . ?
O4N Eu1 N15 71.18(16) . . ?
O8N Eu1 N15 76.61(18) . . ?
O5N Eu1 N15 114.02(18) . . ?
O2 Eu1 O2N 69.1(3) . . ?
O1 Eu1 O2N 104.4(3) . . ?
O1N Eu1 O2N 51.1(4) . . ?
O7N Eu1 O2N 81.0(3) . . ?
O4N Eu1 O2N 137.2(3) . . ?
O8N Eu1 O2N 70.2(3) . . ?
O5N Eu1 O2N 99.3(3) . . ?
N15 Eu1 O2N 146.7(3) . . ?
O2 Eu1 N30 63.17(16) . . ?
O1 Eu1 N30 124.38(15) . . ?
O1N Eu1 N30 160.0(3) . . ?
O2N' Eu1 N30 124.6(4) . . ?
O1N' Eu1 N30 145.3(4) . . ?
O7N Eu1 N30 68.73(18) . . ?
O4N Eu1 N30 78.18(17) . . ?
O8N Eu1 N30 113.08(19) . . ?
O5N Eu1 N30 77.0(2) . . ?
N15 Eu1 N30 63.07(15) . . ?
O2N Eu1 N30 128.9(3) . . ?
C1 O1 Eu1 121.2(4) . . ?
C16 O2 Eu1 123.6(4) . . ?
C1 N1 C4 124.9(6) . . ?
C1 N1 C2 117.6(7) . . ?
C4 N1 C2 117.4(6) . . ?
C16 N2 C19' 128.0(12) . . ?
C16 N2 C19 123.5(6) . . ?
C16 N2 C17 118.0(6) . . ?
C19' N2 C17 111.4(12) . . ?
C19 N2 C17 118.5(6) . . ?
C14 N15 C10 117.8(5) . . ?
C14 N15 Eu1 122.8(4) . . ?
C10 N15 Eu1 119.1(4) . . ?
C29 N30 C25 119.7(5) . . ?
C29 N30 Eu1 121.3(4) . . ?
C25 N30 Eu1 118.5(4) . . ?
O1 C1 N1 121.7(7) . . ?
O1 C1 C10 116.2(6) . . ?
N1 C1 C10 122.0(7) . . ?
O1 C1 Eu1 39.4(3) . . ?
N1 C1 Eu1 148.2(5) . . ?
C10 C1 Eu1 83.1(4) . . ?
C3 C2 N1 111.7(7) . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.4(8) . . ?
C5 C4 N1 121.7(7) . . ?
C9 C4 N1 117.8(7) . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 C5A 115.4(9) . . ?
C4 C5 C5A 125.6(9) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C5A H5AA 109.5 . . ?
C5 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C5 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C9 C9A H9AA 109.5 . . ?
C9 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C9 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C6 119.4(9) . . ?
C8 C7 C7A 120.7(10) . . ?
C6 C7 C7A 119.8(9) . . ?
C7 C7A H7AA 109.5 . . ?
C7 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C7 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9 C8 C7 121.6(9) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C4 119.1(8) . . ?
C8 C9 C9A 123.4(13) . . ?
C4 C9 C9A 116.4(13) . . ?
C8 C9 H9A 120.4 . . ?
C4 C9 H9A 120.4 . . ?
N15 C10 C11 122.4(6) . . ?
N15 C10 C1 111.4(6) . . ?
C11 C10 C1 125.9(6) . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 118.9(6) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
N15 C14 C13 122.5(5) . . ?
N15 C14 C29 115.2(5) . . ?
C13 C14 C29 122.2(5) . . ?
O2 C16 N2 118.9(6) . . ?
O2 C16 C25 117.1(6) . . ?
N2 C16 C25 124.0(6) . . ?
O2 C16 Eu1 37.8(3) . . ?
N2 C16 Eu1 148.5(5) . . ?
C25 C16 Eu1 83.8(4) . . ?
N2 C17 C18 111.3(6) . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.5(8) . . ?
C20 C19 N2 122.5(8) . . ?
C24 C19 N2 116.0(8) . . ?
C19 C20 C21 117.9(8) . . ?
C19 C20 C20A 123.3(9) . . ?
C21 C20 C20A 118.9(9) . . ?
C20 C20A H20A 109.5 . . ?
C20 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C20 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20 C21 C22 123.0(9) . . ?
C20 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
C22 C22A H22A 109.5 . . ?
C22 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C22 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C22 C23 116.8(9) . . ?
C21 C22 C22A 123.2(10) . . ?
C23 C22 C22A 120.0(10) . . ?
C24 C23 C22 121.5(10) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C19 119.4(9) . . ?
C23 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' N2 120.8(11) . . ?
C24' C19' N2 118.4(11) . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20D 120.0 . . ?
C19' C20' H20D 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' C22B 119.7(6) . . ?
C23' C22' C22B 120.1(6) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' C24A 119.9(6) . . ?
C19' C24' C24A 120.0(6) . . ?
C24' C24A H24B 109.5 . . ?
C24' C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24' C24A H24D 109.5 . . ?
H24B C24A H24D 109.5 . . ?
H24C C24A H24D 109.5 . . ?
C22' C22B H22D 109.5 . . ?
C22' C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C22' C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N30 C25 C26 121.9(6) . . ?
N30 C25 C16 111.6(5) . . ?
C26 C25 C16 126.2(6) . . ?
C25 C26 C27 119.1(6) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
N30 C29 C28 121.2(6) . . ?
N30 C29 C14 117.4(5) . . ?
C28 C29 C14 121.3(5) . . ?
N2N O4N Eu1 99.1(4) . . ?
N2N O5N Eu1 95.3(4) . . ?
N3N O7N Eu1 97.6(5) . . ?
N3N O8N Eu1 96.1(5) . . ?
O2N N1N O3N 121.5(13) . . ?
O2N N1N O1N 116.5(13) . . ?
O3N N1N O1N 121.9(13) . . ?
O2N N1N Eu1 60.6(8) . . ?
O3N N1N Eu1 177.8(10) . . ?
O1N N1N Eu1 56.0(7) . . ?
N1N O1N Eu1 96.9(8) . . ?
N1N O2N Eu1 95.4(9) . . ?
N1N' O2N' Eu1 97.9(13) . . ?
O1N' N1N' O3N' 121(2) . . ?
O1N' N1N' O2N' 111.1(19) . . ?
O3N' N1N' O2N' 127(2) . . ?
O1N' N1N' Eu1 56.5(12) . . ?
O3N' N1N' Eu1 174.8(15) . . ?
O2N' N1N' Eu1 56.5(11) . . ?
N1N' O1N' Eu1 100.3(14) . . ?
O4N N2N O6N 124.6(6) . . ?
O4N N2N O5N 114.9(6) . . ?
O6N N2N O5N 119.9(7) . . ?
O4N N2N Eu1 56.8(3) . . ?
O6N N2N Eu1 178.5(5) . . ?
O5N N2N Eu1 58.7(4) . . ?
O9N N3N O7N 122.3(9) . . ?
O9N N3N O8N 121.7(8) . . ?
O7N N3N O8N 115.8(7) . . ?
O9N N3N Eu1 173.1(6) . . ?
O7N N3N Eu1 57.5(4) . . ?
O8N N3N Eu1 58.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 N1 -145.1(5) . . . . ?
Eu1 O1 C1 C10 35.9(7) . . . . ?
C4 N1 C1 O1 170.9(7) . . . . ?
C2 N1 C1 O1 -4.7(10) . . . . ?
C4 N1 C1 C10 -10.3(11) . . . . ?
C2 N1 C1 C10 174.1(6) . . . . ?
C4 N1 C1 Eu1 127.4(9) . . . . ?
C2 N1 C1 Eu1 -48.2(12) . . . . ?
C1 N1 C2 C3 87.5(9) . . . . ?
C4 N1 C2 C3 -88.4(9) . . . . ?
C1 N1 C4 C5 -67.9(10) . . . . ?
C2 N1 C4 C5 107.7(8) . . . . ?
C1 N1 C4 C9 114.4(8) . . . . ?
C2 N1 C4 C9 -70.0(9) . . . . ?
C9 C4 C5 C6 -1.2(11) . . . . ?
N1 C4 C5 C6 -178.8(7) . . . . ?
C9 C4 C5 C5A -178.1(8) . . . . ?
N1 C4 C5 C5A 4.3(12) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C5A C5 C6 C7 176.7(8) . . . . ?
C5 C6 C7 C8 1.8(12) . . . . ?
C5 C6 C7 C7A -178.5(8) . . . . ?
C6 C7 C8 C9 -1.3(12) . . . . ?
C7A C7 C8 C9 179.0(8) . . . . ?
C7 C8 C9 C4 -0.4(12) . . . . ?
C7 C8 C9 C9A 167.2(15) . . . . ?
C5 C4 C9 C8 1.7(11) . . . . ?
N1 C4 C9 C8 179.4(7) . . . . ?
C5 C4 C9 C9A -166.9(13) . . . . ?
N1 C4 C9 C9A 10.8(15) . . . . ?
C14 N15 C10 C11 0.9(9) . . . . ?
Eu1 N15 C10 C11 -173.4(4) . . . . ?
C14 N15 C10 C1 175.8(5) . . . . ?
Eu1 N15 C10 C1 1.5(6) . . . . ?
O1 C1 C10 N15 -23.1(8) . . . . ?
N1 C1 C10 N15 158.0(6) . . . . ?
Eu1 C1 C10 N15 -1.0(4) . . . . ?
O1 C1 C10 C11 151.6(6) . . . . ?
N1 C1 C10 C11 -27.4(10) . . . . ?
Eu1 C1 C10 C11 173.6(6) . . . . ?
N15 C10 C11 C12 -1.8(9) . . . . ?
C1 C10 C11 C12 -175.9(6) . . . . ?
C10 C11 C12 C13 1.5(10) . . . . ?
C11 C12 C13 C14 -0.4(10) . . . . ?
C10 N15 C14 C13 0.3(9) . . . . ?
Eu1 N15 C14 C13 174.3(5) . . . . ?
C10 N15 C14 C29 -176.8(5) . . . . ?
Eu1 N15 C14 C29 -2.7(7) . . . . ?
C12 C13 C14 N15 -0.5(10) . . . . ?
C12 C13 C14 C29 176.3(6) . . . . ?
Eu1 O2 C16 N2 -151.3(5) . . . . ?
Eu1 O2 C16 C25 30.8(9) . . . . ?
C19' N2 C16 O2 159.0(12) . . . . ?
C19 N2 C16 O2 176.7(7) . . . . ?
C17 N2 C16 O2 -1.1(10) . . . . ?
C19' N2 C16 C25 -23.2(15) . . . . ?
C19 N2 C16 C25 -5.6(11) . . . . ?
C17 N2 C16 C25 176.6(6) . . . . ?
C19' N2 C16 Eu1 124.8(13) . . . . ?
C19 N2 C16 Eu1 142.4(8) . . . . ?
C17 N2 C16 Eu1 -35.3(12) . . . . ?
C16 N2 C17 C18 91.5(8) . . . . ?
C19' N2 C17 C18 -71.7(11) . . . . ?
C19 N2 C17 C18 -86.3(8) . . . . ?
C16 N2 C19 C20 -77.4(10) . . . . ?
C17 N2 C19 C20 100.3(9) . . . . ?
C16 N2 C19 C24 105.0(9) . . . . ?
C17 N2 C19 C24 -77.3(9) . . . . ?
C24 C19 C20 C21 -1.4(13) . . . . ?
N2 C19 C20 C21 -178.8(8) . . . . ?
C24 C19 C20 C20A 179.5(9) . . . . ?
N2 C19 C20 C20A 2.1(13) . . . . ?
C19 C20 C21 C22 -0.1(13) . . . . ?
C20A C20 C21 C22 179.0(9) . . . . ?
C20 C21 C22 C23 0.3(14) . . . . ?
C20 C21 C22 C22A -179.2(10) . . . . ?
C21 C22 C23 C24 0.9(14) . . . . ?
C22A C22 C23 C24 -179.5(9) . . . . ?
C22 C23 C24 C19 -2.4(14) . . . . ?
C20 C19 C24 C23 2.6(13) . . . . ?
N2 C19 C24 C23 -179.8(8) . . . . ?
C16 N2 C19' C20' -56.7(19) . . . . ?
C17 N2 C19' C20' 104.5(14) . . . . ?
C16 N2 C19' C24' 112.9(13) . . . . ?
C17 N2 C19' C24' -85.9(14) . . . . ?
C24' C19' C20' C21' 0.0 . . . . ?
N2 C19' C20' C21' 169(2) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C20' C21' C22' C22B 176(3) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22B C22' C23' C24' -176(3) . . . . ?
C22' C23' C24' C19' 0.0 . . . . ?
C22' C23' C24' C24A -178(2) . . . . ?
C20' C19' C24' C23' 0.0 . . . . ?
N2 C19' C24' C23' -170(2) . . . . ?
C20' C19' C24' C24A 178(2) . . . . ?
N2 C19' C24' C24A 8(2) . . . . ?
C29 N30 C25 C26 -1.3(10) . . . . ?
Eu1 N30 C25 C26 -173.5(6) . . . . ?
C29 N30 C25 C16 172.6(6) . . . . ?
Eu1 N30 C25 C16 0.4(7) . . . . ?
O2 C16 C25 N30 -18.7(9) . . . . ?
N2 C16 C25 N30 163.5(6) . . . . ?
Eu1 C16 C25 N30 -0.3(5) . . . . ?
O2 C16 C25 C26 154.9(8) . . . . ?
N2 C16 C25 C26 -22.9(12) . . . . ?
Eu1 C16 C25 C26 173.3(8) . . . . ?
N30 C25 C26 C27 1.4(12) . . . . ?
C16 C25 C26 C27 -171.6(8) . . . . ?
C25 C26 C27 C28 0.6(13) . . . . ?
C26 C27 C28 C29 -2.7(13) . . . . ?
C25 N30 C29 C28 -0.8(10) . . . . ?
Eu1 N30 C29 C28 171.1(5) . . . . ?
C25 N30 C29 C14 -176.9(6) . . . . ?
Eu1 N30 C29 C14 -5.0(8) . . . . ?
C27 C28 C29 N30 2.9(12) . . . . ?
C27 C28 C29 C14 178.8(7) . . . . ?
N15 C14 C29 N30 5.0(9) . . . . ?
C13 C14 C29 N30 -172.1(6) . . . . ?
N15 C14 C29 C28 -171.1(7) . . . . ?
C13 C14 C29 C28 11.8(10) . . . . ?
O2N N1N O1N Eu1 4.1(12) . . . . ?
O3N N1N O1N Eu1 179.4(10) . . . . ?
O3N N1N O2N Eu1 -179.2(11) . . . . ?
O1N N1N O2N Eu1 -3.9(11) . . . . ?
Eu1 O2N' N1N' O1N' 15.3(17) . . . . ?
Eu1 O2N' N1N' O3N' -175.5(17) . . . . ?
O3N' N1N' O1N' Eu1 174.7(15) . . . . ?
O2N' N1N' O1N' Eu1 -15.3(17) . . . . ?
Eu1 O4N N2N O6N 179.5(7) . . . . ?
Eu1 O4N N2N O5N -9.1(7) . . . . ?
Eu1 O5N N2N O4N 9.0(7) . . . . ?
Eu1 O5N N2N O6N -179.3(6) . . . . ?
Eu1 O7N N3N O9N -171.8(7) . . . . ?
Eu1 O7N N3N O8N 3.0(7) . . . . ?
Eu1 O8N N3N O9N 171.9(8) . . . . ?
Eu1 O8N N3N O7N -3.0(7) . . . . ?

_refine_diff_density_max         2.456
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.122

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1815233'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 N7 O11 Tb'
_chemical_formula_sum            'C32 H34 N7 O11 Tb'
_chemical_formula_weight         851.58

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   48.332(9)
_cell_length_b                   8.6695(16)
_cell_length_c                   16.778(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.483(5)
_cell_angle_gamma                90
_cell_volume                     6889(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    681
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    2.123
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29690
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7515
_reflns_number_gt                4815
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7515
_refine_ls_number_parameters     499
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.12559(2) 0.71566(4) 0.18879(2) 0.03402(13) Uani 1 1 d . . . . .
O1 O 0.10578(12) 0.5209(7) 0.2627(3) 0.0466(14) Uani 1 1 d . . . . .
O2 O 0.14455(12) 0.9369(6) 0.1377(3) 0.0447(13) Uani 1 1 d . . . . .
N1 N 0.06931(15) 0.3563(9) 0.2577(4) 0.0514(18) Uani 1 1 d . . . . .
N2 N 0.18110(14) 1.0409(7) 0.0929(4) 0.0395(15) Uani 1 1 d . . . . .
N15 N 0.11109(13) 0.4683(7) 0.1133(4) 0.0344(14) Uani 1 1 d . . . . .
N30 N 0.14477(13) 0.6761(7) 0.0620(3) 0.0328(14) Uani 1 1 d . . . . .
C1 C 0.09032(17) 0.4175(10) 0.2258(5) 0.0431(19) Uani 1 1 d . . . . .
C2 C 0.0667(2) 0.4073(13) 0.3407(6) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.0585 0.3224 0.3679 0.079 Uiso 1 1 calc R U . . .
H2B H 0.0857 0.4295 0.3730 0.079 Uiso 1 1 calc R U . . .
C3 C 0.0487(3) 0.5471(15) 0.3393(7) 0.092(4) Uani 1 1 d . . . . .
H3A H 0.0462 0.5701 0.3945 0.138 Uiso 1 1 calc R U . . .
H3B H 0.0303 0.5285 0.3041 0.138 Uiso 1 1 calc R U . . .
H3C H 0.0579 0.6348 0.3183 0.138 Uiso 1 1 calc R U . . .
C4 C 0.04781(18) 0.2550(10) 0.2151(5) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.02749(19) 0.3042(11) 0.1501(6) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.0274 0.4081 0.1321 0.063 Uiso 0.295(12) 1 calc R U P A 2
C5A C 0.0256(3) 0.4575(16) 0.1142(9) 0.062(3) Uani 0.705(12) 1 d . . P A 1
H5AA H 0.0071 0.4705 0.0784 0.092 Uiso 0.705(12) 1 calc R U P A 1
H5AB H 0.0404 0.4699 0.0825 0.092 Uiso 0.705(12) 1 calc R U P A 1
H5AC H 0.0280 0.5352 0.1574 0.092 Uiso 0.705(12) 1 calc R U P A 1
C9A C 0.0673(7) 0.061(4) 0.327(2) 0.062(3) Uani 0.295(12) 1 d . . P A 2
H9AA H 0.0739 -0.0452 0.3245 0.092 Uiso 0.295(12) 1 calc R U P A 2
H9AB H 0.0569 0.0716 0.3708 0.092 Uiso 0.295(12) 1 calc R U P A 2
H9AC H 0.0835 0.1314 0.3362 0.092 Uiso 0.295(12) 1 calc R U P A 2
C6 C 0.0074(2) 0.2027(15) 0.1116(6) 0.068(3) Uani 1 1 d . . . . .
H6A H -0.0065 0.2379 0.0672 0.081 Uiso 1 1 calc R U . . .
C7 C 0.0070(2) 0.0487(14) 0.1361(6) 0.063(3) Uani 1 1 d . . . . .
C7A C -0.0146(2) -0.0664(16) 0.0925(7) 0.096(4) Uani 1 1 d . . . . .
H7AA H -0.0257 -0.1069 0.1308 0.143 Uiso 1 1 calc R U . . .
H7AB H -0.0048 -0.1515 0.0713 0.143 Uiso 1 1 calc R U . . .
H7AC H -0.0272 -0.0148 0.0474 0.143 Uiso 1 1 calc R U . . .
C8 C 0.0279(2) 0.0025(12) 0.2028(6) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.0284 -0.1020 0.2201 0.075 Uiso 1 1 calc R U . . .
C9 C 0.04729(18) 0.1031(11) 0.2433(5) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.0604 0.0708 0.2904 0.062 Uiso 0.705(12) 1 calc R U P A 1
C10 C 0.09641(15) 0.3614(9) 0.1455(4) 0.0350(17) Uani 1 1 d . . . . .
C11 C 0.09042(16) 0.2178(9) 0.1114(5) 0.0403(18) Uani 1 1 d . . . . .
H11A H 0.0801 0.1446 0.1359 0.048 Uiso 1 1 calc R U . . .
C12 C 0.09966(16) 0.1826(9) 0.0415(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.0957 0.0843 0.0169 0.052 Uiso 1 1 calc R U . . .
C13 C 0.11476(17) 0.2904(9) 0.0068(5) 0.0419(18) Uani 1 1 d . . . . .
H13A H 0.1210 0.2679 -0.0421 0.050 Uiso 1 1 calc R U . . .
C14 C 0.12059(16) 0.4320(9) 0.0448(4) 0.0363(17) Uani 1 1 d . . . . .
C16 C 0.16204(17) 0.9293(9) 0.0919(5) 0.0387(18) Uani 1 1 d . . . . .
C17 C 0.17992(19) 1.1730(9) 0.1476(5) 0.047(2) Uani 1 1 d . . . . .
H17A H 0.1603 1.1861 0.1558 0.056 Uiso 1 1 calc R U . . .
H17B H 0.1854 1.2683 0.1221 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1998(2) 1.1484(12) 0.2304(6) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.1992 1.2393 0.2647 0.101 Uiso 1 1 calc R U . . .
H18B H 0.2191 1.1327 0.2222 0.101 Uiso 1 1 calc R U . . .
H18C H 0.1937 1.0574 0.2570 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2023(2) 1.0416(14) 0.0434(6) 0.037(2) Uani 0.765(7) 1 d . . P B 1
C20 C 0.2267(2) 0.9569(12) 0.0645(6) 0.040(2) Uani 0.765(7) 1 d . U P B 1
C20A C 0.2330(3) 0.8539(14) 0.1382(7) 0.055(3) Uani 0.765(7) 1 d . U P B 1
H20A H 0.2153 0.8172 0.1513 0.083 Uiso 0.765(7) 1 calc R U P B 1
H20B H 0.2437 0.9120 0.1844 0.083 Uiso 0.765(7) 1 calc R U P B 1
H20C H 0.2443 0.7654 0.1268 0.083 Uiso 0.765(7) 1 calc R U P B 1
C21 C 0.2465(2) 0.9655(13) 0.0149(7) 0.046(3) Uani 0.765(7) 1 d . U P B 1
H21A H 0.2636 0.9082 0.0292 0.055 Uiso 0.765(7) 1 calc R U P B 1
C22A C 0.2632(3) 1.0621(18) -0.1112(9) 0.077(4) Uani 0.765(7) 1 d . U P B 1
H22A H 0.2655 1.1690 -0.1277 0.116 Uiso 0.765(7) 1 calc R U P B 1
H22B H 0.2564 0.9988 -0.1594 0.116 Uiso 0.765(7) 1 calc R U P B 1
H22C H 0.2815 1.0222 -0.0823 0.116 Uiso 0.765(7) 1 calc R U P B 1
C22 C 0.2421(3) 1.0563(14) -0.0555(7) 0.050(3) Uani 0.765(7) 1 d . U P B 1
C23 C 0.2176(2) 1.1406(14) -0.0732(7) 0.051(3) Uani 0.765(7) 1 d . U P B 1
H23A H 0.2141 1.2034 -0.1205 0.061 Uiso 0.765(7) 1 calc R U P B 1
C24 C 0.1982(2) 1.1362(13) -0.0243(7) 0.042(3) Uani 0.765(7) 1 d . U P B 1
H24A H 0.1817 1.1985 -0.0369 0.051 Uiso 0.765(7) 1 calc R U P B 1
C19' C 0.2070(5) 1.039(3) 0.0644(16) 0.037(2) Uani 0.235(7) 1 d DG . P B 2
C20' C 0.2270(5) 0.929(3) 0.0963(14) 0.040(2) Uani 0.235(7) 1 d G . P B 2
H20D H 0.2248 0.8696 0.1422 0.047 Uiso 0.235(7) 1 calc R U P B 2
C21' C 0.2504(5) 0.905(3) 0.0610(14) 0.046(3) Uani 0.235(7) 1 d DG . P B 2
H21B H 0.2640 0.8291 0.0827 0.055 Uiso 0.235(7) 1 calc R U P B 2
C22' C 0.2537(5) 0.991(3) -0.0063(15) 0.050(3) Uani 0.235(7) 1 d G . P B 2
C23' C 0.2337(5) 1.102(3) -0.0382(14) 0.051(3) Uani 0.235(7) 1 d DG . P B 2
H23B H 0.2360 1.1607 -0.0841 0.061 Uiso 0.235(7) 1 calc R U P B 2
C24' C 0.2104(5) 1.126(3) -0.0028(15) 0.042(3) Uani 0.235(7) 1 d G . P B 2
C24A C 0.1884(6) 1.245(4) -0.038(2) 0.055(3) Uani 0.235(7) 1 d D . P B 2
H24B H 0.1978 1.3410 -0.0484 0.083 Uiso 0.235(7) 1 calc R U P B 2
H24C H 0.1760 1.2648 0.0002 0.083 Uiso 0.235(7) 1 calc R U P B 2
H24D H 0.1772 1.2065 -0.0896 0.083 Uiso 0.235(7) 1 calc R U P B 2
C22B C 0.2816(6) 0.984(5) -0.036(2) 0.077(4) Uani 0.235(7) 1 d D . P B 2
H22D H 0.2908 0.8848 -0.0207 0.116 Uiso 0.235(7) 1 calc R U P B 2
H22E H 0.2940 1.0677 -0.0101 0.116 Uiso 0.235(7) 1 calc R U P B 2
H22F H 0.2780 0.9966 -0.0948 0.116 Uiso 0.235(7) 1 calc R U P B 2
C25 C 0.15961(16) 0.7906(9) 0.0360(4) 0.0374(17) Uani 1 1 d . . . . .
C26 C 0.1683(2) 0.7837(10) -0.0381(5) 0.054(2) Uani 1 1 d . . . . .
H26A H 0.1790 0.8650 -0.0548 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1609(2) 0.6564(11) -0.0867(5) 0.061(3) Uani 1 1 d . . . . .
H27A H 0.1663 0.6491 -0.1380 0.073 Uiso 1 1 calc R U . . .
C28 C 0.14577(19) 0.5407(9) -0.0605(5) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.1406 0.4525 -0.0938 0.061 Uiso 1 1 calc R U . . .
C29 C 0.13789(16) 0.5514(9) 0.0143(4) 0.0363(17) Uani 1 1 d . . . . .
O4N O 0.16172(12) 0.5146(7) 0.2352(3) 0.0474(14) Uani 1 1 d . . . . .
O5N O 0.17869(13) 0.7424(7) 0.2354(4) 0.0542(16) Uani 1 1 d . . . . .
O6N O 0.20651(13) 0.5502(7) 0.2791(4) 0.0626(17) Uani 1 1 d . . . . .
O7N O 0.09149(14) 0.8004(7) 0.0679(4) 0.0586(16) Uani 1 1 d . . . . .
O8N O 0.07303(14) 0.7204(8) 0.1642(5) 0.0708(19) Uani 1 1 d . . . . .
O9N O 0.04629(16) 0.7835(10) 0.0479(6) 0.105(3) Uani 1 1 d . . . . .
N1N N 0.1178(3) 0.9217(18) 0.3205(9) 0.040(3) Uani 0.595(14) 1 d . U P C 1
O1N O 0.1316(3) 0.781(3) 0.3316(13) 0.053(3) Uani 0.595(14) 1 d . U P C 1
O2N O 0.1071(3) 0.9520(15) 0.2490(8) 0.044(2) Uani 0.595(14) 1 d . U P C 1
O3N O 0.1139(3) 1.0014(14) 0.3760(7) 0.053(3) Uani 0.595(14) 1 d . U P C 1
O3N' O 0.1302(5) 0.992(2) 0.3911(11) 0.053(3) Uani 0.405(14) 1 d . . P C 2
O2N' O 0.1197(4) 0.965(2) 0.2568(12) 0.044(2) Uani 0.405(14) 1 d . . P C 2
N1N' N 0.1292(5) 0.909(3) 0.3287(14) 0.040(3) Uani 0.405(14) 1 d . . P C 2
O1N' O 0.1396(5) 0.798(4) 0.334(2) 0.053(3) Uani 0.405(14) 1 d . . P C 2
N2N N 0.18269(15) 0.5982(7) 0.2509(4) 0.0408(16) Uani 1 1 d . . . . .
N3N N 0.06988(17) 0.7711(9) 0.0917(6) 0.061(2) Uani 1 1 d . . . . .


_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 O2 2.360(5) . ?
Tb1 O1 2.404(5) . ?
Tb1 O1N 2.42(2) . ?
Tb1 O7N 2.458(6) . ?
Tb1 O2N' 2.49(2) . ?
Tb1 O4N 2.480(5) . ?
Tb1 O1N' 2.49(3) . ?
Tb1 O8N 2.492(7) . ?
Tb1 N30 2.507(6) . ?
Tb1 N15 2.518(6) . ?
Tb1 O2N 2.526(13) . ?
Tb1 O5N 2.540(6) . ?
O1 C1 1.250(10) . ?
O2 C16 1.252(9) . ?
N1 C1 1.347(10) . ?
N1 C4 1.438(11) . ?
N1 C2 1.491(12) . ?
N2 C16 1.334(10) . ?
N2 C19' 1.428(19) . ?
N2 C19 1.443(12) . ?
N2 C17 1.476(10) . ?
N15 C10 1.344(9) . ?
N15 C14 1.356(9) . ?
N30 C29 1.347(9) . ?
N30 C25 1.347(9) . ?
C1 C10 1.515(11) . ?
C2 C3 1.488(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.381(13) . ?
C4 C9 1.402(12) . ?
C5 C6 1.371(14) . ?
C5 C5A 1.454(15) . ?
C5 H5A 0.9500 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C9A C9 1.57(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C6 C7 1.398(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.408(14) . ?
C7 C7A 1.523(14) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 C9 1.360(13) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(11) . ?
C11 C12 1.370(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(10) . ?
C13 H13A 0.9500 . ?
C14 C29 1.484(10) . ?
C16 C25 1.515(11) . ?
C17 C18 1.539(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.373(14) . ?
C19 C24 1.383(15) . ?
C20 C21 1.391(15) . ?
C20 C20A 1.506(15) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21 C22 1.400(16) . ?
C21 H21A 0.9500 . ?
C22A C22 1.515(17) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 C23 1.372(17) . ?
C23 C24 1.364(15) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20D 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.3900 . ?
C22' C22B 1.527(9) . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9500 . ?
C24' C24A 1.517(8) . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C25 C26 1.389(11) . ?
C26 C27 1.377(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.364(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(10) . ?
C28 H28A 0.9500 . ?
O4N N2N 1.231(8) . ?
O5N N2N 1.284(8) . ?
O6N N2N 1.227(8) . ?
O7N N3N 1.217(10) . ?
O8N N3N 1.273(10) . ?
O9N N3N 1.232(10) . ?
N1N O3N 1.204(18) . ?
N1N O2N 1.237(19) . ?
N1N O1N 1.38(3) . ?
O3N' N1N' 1.26(3) . ?
O2N' N1N' 1.30(3) . ?
N1N' O1N' 1.08(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 169.09(18) . . ?
O2 Tb1 O1N 100.9(5) . . ?
O1 Tb1 O1N 68.7(5) . . ?
O2 Tb1 O7N 72.7(2) . . ?
O1 Tb1 O7N 111.4(2) . . ?
O1N Tb1 O7N 132.4(5) . . ?
O2 Tb1 O2N' 63.2(5) . . ?
O1 Tb1 O2N' 106.3(5) . . ?
O7N Tb1 O2N' 89.9(5) . . ?
O2 Tb1 O4N 112.7(2) . . ?
O1 Tb1 O4N 70.9(2) . . ?
O1N Tb1 O4N 85.2(5) . . ?
O7N Tb1 O4N 141.6(2) . . ?
O2N' Tb1 O4N 127.2(5) . . ?
O2 Tb1 O1N' 94.2(7) . . ?
O1 Tb1 O1N' 75.9(7) . . ?
O7N Tb1 O1N' 136.6(7) . . ?
O2N' Tb1 O1N' 48.6(9) . . ?
O4N Tb1 O1N' 81.8(7) . . ?
O2 Tb1 O8N 112.5(2) . . ?
O1 Tb1 O8N 66.4(2) . . ?
O1N Tb1 O8N 94.4(4) . . ?
O7N Tb1 O8N 50.5(2) . . ?
O2N' Tb1 O8N 81.6(5) . . ?
O4N Tb1 O8N 134.0(2) . . ?
O1N' Tb1 O8N 103.1(6) . . ?
O2 Tb1 N30 64.33(18) . . ?
O1 Tb1 N30 126.45(19) . . ?
O1N Tb1 N30 151.6(4) . . ?
O7N Tb1 N30 69.0(2) . . ?
O2N' Tb1 N30 127.1(5) . . ?
O4N Tb1 N30 79.32(19) . . ?
O1N' Tb1 N30 142.4(6) . . ?
O8N Tb1 N30 113.5(2) . . ?
O2 Tb1 N15 126.78(19) . . ?
O1 Tb1 N15 64.01(19) . . ?
O1N Tb1 N15 131.6(5) . . ?
O7N Tb1 N15 76.4(2) . . ?
O2N' Tb1 N15 157.6(5) . . ?
O4N Tb1 N15 70.59(19) . . ?
O1N' Tb1 N15 136.7(8) . . ?
O8N Tb1 N15 76.0(2) . . ?
N30 Tb1 N15 64.51(19) . . ?
O2 Tb1 O2N 71.4(3) . . ?
O1 Tb1 O2N 98.9(3) . . ?
O1N Tb1 O2N 52.8(6) . . ?
O7N Tb1 O2N 81.7(3) . . ?
O4N Tb1 O2N 136.7(3) . . ?
O8N Tb1 O2N 67.8(4) . . ?
N30 Tb1 O2N 132.1(3) . . ?
N15 Tb1 O2N 143.8(3) . . ?
O2 Tb1 O5N 66.18(19) . . ?
O1 Tb1 O5N 112.78(19) . . ?
O1N Tb1 O5N 76.1(4) . . ?
O7N Tb1 O5N 134.2(2) . . ?
O2N' Tb1 O5N 88.9(5) . . ?
O4N Tb1 O5N 50.40(18) . . ?
O1N' Tb1 O5N 67.2(6) . . ?
O8N Tb1 O5N 169.7(2) . . ?
N30 Tb1 O5N 75.6(2) . . ?
N15 Tb1 O5N 113.29(19) . . ?
O2N Tb1 O5N 102.7(3) . . ?
C1 O1 Tb1 120.6(5) . . ?
C16 O2 Tb1 122.6(5) . . ?
C1 N1 C4 124.8(7) . . ?
C1 N1 C2 117.7(8) . . ?
C4 N1 C2 117.3(7) . . ?
C16 N2 C19' 129.7(14) . . ?
C16 N2 C19 124.4(7) . . ?
C16 N2 C17 117.3(7) . . ?
C19' N2 C17 111.2(15) . . ?
C19 N2 C17 118.3(7) . . ?
C10 N15 C14 118.4(6) . . ?
C10 N15 Tb1 120.1(5) . . ?
C14 N15 Tb1 121.1(5) . . ?
C29 N30 C25 118.9(6) . . ?
C29 N30 Tb1 121.6(5) . . ?
C25 N30 Tb1 119.0(5) . . ?
O1 C1 N1 120.6(8) . . ?
O1 C1 C10 117.9(7) . . ?
N1 C1 C10 121.5(8) . . ?
C3 C2 N1 112.6(8) . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.9(9) . . ?
C5 C4 N1 122.3(8) . . ?
C9 C4 N1 117.7(8) . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 C5A 114.3(10) . . ?
C4 C5 C5A 125.8(10) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C5A H5AA 109.5 . . ?
C5 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C5 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C9 C9A H9AA 109.5 . . ?
C9 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C9 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5 C6 C7 121.6(10) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C8 117.1(9) . . ?
C6 C7 C7A 122.2(11) . . ?
C8 C7 C7A 120.6(11) . . ?
C7 C7A H7AA 109.5 . . ?
C7 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C7 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9 C8 C7 121.9(10) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C4 119.4(9) . . ?
C8 C9 C9A 122.4(15) . . ?
C4 C9 C9A 117.9(14) . . ?
C8 C9 H9A 120.3 . . ?
C4 C9 H9A 120.3 . . ?
N15 C10 C11 122.7(7) . . ?
N15 C10 C1 110.4(7) . . ?
C11 C10 C1 126.7(7) . . ?
C12 C11 C10 118.7(7) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 118.8(8) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N15 C14 C13 121.5(7) . . ?
N15 C14 C29 116.1(6) . . ?
C13 C14 C29 122.4(7) . . ?
O2 C16 N2 120.2(7) . . ?
O2 C16 C25 116.3(7) . . ?
N2 C16 C25 123.5(7) . . ?
N2 C17 C18 111.1(7) . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.4(10) . . ?
C20 C19 N2 121.4(9) . . ?
C24 C19 N2 118.1(10) . . ?
C19 C20 C21 118.3(10) . . ?
C19 C20 C20A 123.5(10) . . ?
C21 C20 C20A 118.2(10) . . ?
C20 C20A H20A 109.5 . . ?
C20 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C20 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20 C21 C22 121.8(11) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C22 C22A H22A 109.5 . . ?
C22 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C22 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C23 C22 C21 117.5(11) . . ?
C23 C22 C22A 120.5(12) . . ?
C21 C22 C22A 122.0(12) . . ?
C24 C23 C22 121.5(11) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C19 120.3(11) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' N2 117.9(13) . . ?
C24' C19' N2 121.1(13) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20D 120.0 . . ?
C21' C20' H20D 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' C22B 119.6(6) . . ?
C23' C22' C22B 119.6(6) . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' C24A 119.9(6) . . ?
C19' C24' C24A 120.1(6) . . ?
C24' C24A H24B 109.5 . . ?
C24' C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24' C24A H24D 109.5 . . ?
H24B C24A H24D 109.5 . . ?
H24C C24A H24D 109.5 . . ?
C22' C22B H22D 109.5 . . ?
C22' C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C22' C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N30 C25 C26 122.2(7) . . ?
N30 C25 C16 111.4(6) . . ?
C26 C25 C16 126.0(7) . . ?
C27 C26 C25 118.5(8) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C28 C27 C26 119.4(8) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
N30 C29 C28 120.8(7) . . ?
N30 C29 C14 116.4(6) . . ?
C28 C29 C14 122.8(7) . . ?
N2N O4N Tb1 98.7(4) . . ?
N2N O5N Tb1 94.4(4) . . ?
N3N O7N Tb1 98.3(5) . . ?
N3N O8N Tb1 95.0(5) . . ?
O3N N1N O2N 121.9(14) . . ?
O3N N1N O1N 123.1(16) . . ?
O2N N1N O1N 114.5(15) . . ?
O3N N1N Tb1 177.0(12) . . ?
O2N N1N Tb1 59.3(8) . . ?
O1N N1N Tb1 55.4(10) . . ?
N1N O1N Tb1 96.6(12) . . ?
N1N O2N Tb1 95.9(9) . . ?
N1N' O2N' Tb1 92.9(15) . . ?
O1N' N1N' O3N' 120(3) . . ?
O1N' N1N' O2N' 118(3) . . ?
O3N' N1N' O2N' 121(2) . . ?
O1N' N1N' Tb1 59(2) . . ?
O3N' N1N' Tb1 178.0(18) . . ?
O2N' N1N' Tb1 60.2(13) . . ?
N1N' O1N' Tb1 99(2) . . ?
O6N N2N O4N 123.5(7) . . ?
O6N N2N O5N 120.0(7) . . ?
O4N N2N O5N 116.4(7) . . ?
O6N N2N Tb1 178.2(5) . . ?
O4N N2N Tb1 56.8(4) . . ?
O5N N2N Tb1 59.8(4) . . ?
O7N N3N O9N 122.5(10) . . ?
O7N N3N O8N 116.0(7) . . ?
O9N N3N O8N 121.4(9) . . ?
O7N N3N Tb1 57.1(4) . . ?
O9N N3N Tb1 175.0(7) . . ?
O8N N3N Tb1 59.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 N1 -148.5(6) . . . . ?
Tb1 O1 C1 C10 32.9(9) . . . . ?
C4 N1 C1 O1 170.0(8) . . . . ?
C2 N1 C1 O1 -4.7(12) . . . . ?
C4 N1 C1 C10 -11.4(12) . . . . ?
C2 N1 C1 C10 174.0(7) . . . . ?
C1 N1 C2 C3 88.4(11) . . . . ?
C4 N1 C2 C3 -86.6(11) . . . . ?
C1 N1 C4 C5 -67.5(12) . . . . ?
C2 N1 C4 C5 107.2(10) . . . . ?
C1 N1 C4 C9 114.8(9) . . . . ?
C2 N1 C4 C9 -70.6(11) . . . . ?
C9 C4 C5 C6 -2.3(13) . . . . ?
N1 C4 C5 C6 -180.0(8) . . . . ?
C9 C4 C5 C5A -179.5(10) . . . . ?
N1 C4 C5 C5A 2.8(15) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C5A C5 C6 C7 177.1(9) . . . . ?
C5 C6 C7 C8 0.9(14) . . . . ?
C5 C6 C7 C7A -178.4(9) . . . . ?
C6 C7 C8 C9 1.4(14) . . . . ?
C7A C7 C8 C9 -179.3(9) . . . . ?
C7 C8 C9 C4 -4.1(14) . . . . ?
C7 C8 C9 C9A 169.2(17) . . . . ?
C5 C4 C9 C8 4.5(13) . . . . ?
N1 C4 C9 C8 -177.7(8) . . . . ?
C5 C4 C9 C9A -169.1(16) . . . . ?
N1 C4 C9 C9A 8.7(18) . . . . ?
C14 N15 C10 C11 -0.7(11) . . . . ?
Tb1 N15 C10 C11 -173.1(5) . . . . ?
C14 N15 C10 C1 174.2(6) . . . . ?
Tb1 N15 C10 C1 1.8(8) . . . . ?
O1 C1 C10 N15 -21.8(10) . . . . ?
N1 C1 C10 N15 159.6(7) . . . . ?
O1 C1 C10 C11 152.9(8) . . . . ?
N1 C1 C10 C11 -25.8(12) . . . . ?
N15 C10 C11 C12 -0.4(11) . . . . ?
C1 C10 C11 C12 -174.4(7) . . . . ?
C10 C11 C12 C13 0.2(12) . . . . ?
C11 C12 C13 C14 1.0(12) . . . . ?
C10 N15 C14 C13 1.9(11) . . . . ?
Tb1 N15 C14 C13 174.3(6) . . . . ?
C10 N15 C14 C29 -177.0(6) . . . . ?
Tb1 N15 C14 C29 -4.7(9) . . . . ?
C12 C13 C14 N15 -2.1(12) . . . . ?
C12 C13 C14 C29 176.8(7) . . . . ?
Tb1 O2 C16 N2 -150.1(5) . . . . ?
Tb1 O2 C16 C25 31.1(9) . . . . ?
C19' N2 C16 O2 161.2(14) . . . . ?
C19 N2 C16 O2 179.1(8) . . . . ?
C17 N2 C16 O2 -1.8(11) . . . . ?
C19' N2 C16 C25 -20.1(17) . . . . ?
C19 N2 C16 C25 -2.3(12) . . . . ?
C17 N2 C16 C25 176.8(7) . . . . ?
C16 N2 C17 C18 93.6(9) . . . . ?
C19' N2 C17 C18 -72.5(13) . . . . ?
C19 N2 C17 C18 -87.3(10) . . . . ?
C16 N2 C19 C20 -79.8(12) . . . . ?
C17 N2 C19 C20 101.1(11) . . . . ?
C16 N2 C19 C24 103.2(11) . . . . ?
C17 N2 C19 C24 -75.8(11) . . . . ?
C24 C19 C20 C21 -1.8(15) . . . . ?
N2 C19 C20 C21 -178.7(10) . . . . ?
C24 C19 C20 C20A 178.7(10) . . . . ?
N2 C19 C20 C20A 1.9(15) . . . . ?
C19 C20 C21 C22 -0.6(16) . . . . ?
C20A C20 C21 C22 178.9(10) . . . . ?
C20 C21 C22 C23 1.6(17) . . . . ?
C20 C21 C22 C22A -178.0(12) . . . . ?
C21 C22 C23 C24 -0.2(17) . . . . ?
C22A C22 C23 C24 179.4(11) . . . . ?
C22 C23 C24 C19 -2.2(17) . . . . ?
C20 C19 C24 C23 3.2(16) . . . . ?
N2 C19 C24 C23 -179.8(10) . . . . ?
C16 N2 C19' C20' -57(2) . . . . ?
C17 N2 C19' C20' 106.7(16) . . . . ?
C16 N2 C19' C24' 111.6(17) . . . . ?
C17 N2 C19' C24' -84.6(19) . . . . ?
C24' C19' C20' C21' 0.0 . . . . ?
N2 C19' C20' C21' 169(3) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C20' C21' C22' C22B 169(3) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22B C22' C23' C24' -169(3) . . . . ?
C22' C23' C24' C19' 0.0 . . . . ?
C22' C23' C24' C24A -179(3) . . . . ?
C20' C19' C24' C23' 0.0 . . . . ?
N2 C19' C24' C23' -169(3) . . . . ?
C20' C19' C24' C24A 179(3) . . . . ?
N2 C19' C24' C24A 11(3) . . . . ?
C29 N30 C25 C26 -0.6(12) . . . . ?
Tb1 N30 C25 C26 -172.9(7) . . . . ?
C29 N30 C25 C16 172.5(6) . . . . ?
Tb1 N30 C25 C16 0.1(8) . . . . ?
O2 C16 C25 N30 -18.9(10) . . . . ?
N2 C16 C25 N30 162.4(7) . . . . ?
O2 C16 C25 C26 153.8(8) . . . . ?
N2 C16 C25 C26 -24.9(13) . . . . ?
N30 C25 C26 C27 1.1(14) . . . . ?
C16 C25 C26 C27 -170.9(9) . . . . ?
C25 C26 C27 C28 -0.8(16) . . . . ?
C26 C27 C28 C29 0.0(16) . . . . ?
C25 N30 C29 C28 -0.3(12) . . . . ?
Tb1 N30 C29 C28 171.9(6) . . . . ?
C25 N30 C29 C14 -177.7(7) . . . . ?
Tb1 N30 C29 C14 -5.6(9) . . . . ?
C27 C28 C29 N30 0.6(14) . . . . ?
C27 C28 C29 C14 177.8(9) . . . . ?
N15 C14 C29 N30 6.6(10) . . . . ?
C13 C14 C29 N30 -172.4(7) . . . . ?
N15 C14 C29 C28 -170.8(8) . . . . ?
C13 C14 C29 C28 10.3(12) . . . . ?
O3N N1N O1N Tb1 176.8(13) . . . . ?
O2N N1N O1N Tb1 4.3(15) . . . . ?
O3N N1N O2N Tb1 -176.7(13) . . . . ?
O1N N1N O2N Tb1 -4.2(14) . . . . ?
Tb1 O2N' N1N' O1N' 12(3) . . . . ?
Tb1 O2N' N1N' O3N' -177.9(19) . . . . ?
O3N' N1N' O1N' Tb1 177.7(19) . . . . ?
O2N' N1N' O1N' Tb1 -12(3) . . . . ?
Tb1 O4N N2N O6N 177.8(6) . . . . ?
Tb1 O4N N2N O5N -2.9(7) . . . . ?
Tb1 O5N N2N O6N -177.9(6) . . . . ?
Tb1 O5N N2N O4N 2.8(7) . . . . ?
Tb1 O7N N3N O9N -174.1(8) . . . . ?
Tb1 O7N N3N O8N 3.1(9) . . . . ?
Tb1 O8N N3N O7N -3.0(9) . . . . ?
Tb1 O8N N3N O9N 174.2(8) . . . . ?

_refine_diff_density_max         2.102
_refine_diff_density_min         -2.391
_refine_diff_density_rms         0.149

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_neb61
_database_code_depnum_ccdc_archive 'CCDC 1815234'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Dy N7 O11'
_chemical_formula_sum            'C32 H34 Dy N7 O11'
_chemical_formula_weight         855.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.0636(18)
_cell_length_b                   8.1361(6)
_cell_length_c                   16.2987(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.831(2)
_cell_angle_gamma                90
_cell_volume                     3448.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    749
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   0.516
_exptl_transmission_factor_max   0.846
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.237
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47587
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.783
_diffrn_reflns_theta_max         31.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11477
_reflns_number_gt                8808
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11477
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.009
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24943(2) 0.47537(2) 0.57229(2) 0.00986(4) Uani 1 1 d . . . . .
O1 O 0.30672(9) 0.2621(3) 0.60350(13) 0.0168(5) Uani 1 1 d . . . . .
O1N O 0.15537(8) 0.4927(2) 0.57793(13) 0.0160(5) Uani 1 1 d . . . . .
N1N N 0.15385(11) 0.4233(3) 0.64849(17) 0.0179(6) Uani 1 1 d . . . . .
N1 N 0.36348(10) 0.1035(3) 0.67449(15) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.32916(12) 0.2263(4) 0.67130(19) 0.0142(6) Uani 1 1 d . . . . .
O2 O 0.22375(8) 0.7228(2) 0.50202(12) 0.0117(4) Uani 1 1 d . . . . .
N2N N 0.20462(9) 0.2667(3) 0.44669(14) 0.0089(5) Uani 1 1 d . . . . .
O2N O 0.19584(8) 0.3593(3) 0.67712(13) 0.0156(5) Uani 1 1 d . . . . .
N2 N 0.14843(10) 0.8629(3) 0.49988(15) 0.0145(5) Uani 1 1 d . . . . .
C2 C 0.37178(13) 0.0188(4) 0.5955(2) 0.0199(7) Uani 1 1 d . . . . .
H2A H 0.3385 0.0074 0.5630 0.024 Uiso 1 1 calc R U . . .
H2B H 0.3856 -0.0929 0.6070 0.024 Uiso 1 1 calc R U . . .
O3N O 0.11483(9) 0.4226(4) 0.68614(16) 0.0331(6) Uani 1 1 d . . . . .
N3N N 0.34454(11) 0.6025(4) 0.51650(17) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.40882(13) 0.1133(5) 0.5461(2) 0.0267(8) Uani 1 1 d . . . . .
H3A H 0.4147 0.0529 0.4955 0.040 Uiso 1 1 calc R U . . .
H3B H 0.4415 0.1269 0.5786 0.040 Uiso 1 1 calc R U . . .
H3C H 0.3943 0.2216 0.5320 0.040 Uiso 1 1 calc R U . . .
O4N O 0.21533(10) 0.2042(3) 0.51640(14) 0.0241(5) Uani 1 1 d . . . . .
C4 C 0.39903(12) 0.0620(4) 0.74236(19) 0.0140(6) Uani 1 1 d . . . . .
O5N O 0.21589(10) 0.4112(3) 0.43427(14) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.43488(12) 0.1748(4) 0.77390(19) 0.0161(6) Uani 1 1 d . . . . .
H5A H 0.4348 0.2837 0.7529 0.019 Uiso 1 1 calc R U . . .
O6N O 0.18207(10) 0.1817(3) 0.39040(15) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.47101(12) 0.1285(4) 0.8364(2) 0.0182(7) Uani 1 1 d . . . . .
C6A C 0.43953(14) -0.3279(4) 0.8560(2) 0.0296(9) Uani 1 1 d . . . . .
H6AA H 0.4048 -0.3746 0.8544 0.044 Uiso 1 1 calc R U . . .
H6AB H 0.4554 -0.3352 0.9122 0.044 Uiso 1 1 calc R U . . .
H6AC H 0.4604 -0.3893 0.8186 0.044 Uiso 1 1 calc R U . . .
O7N O 0.31563(9) 0.5094(3) 0.47041(14) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.47166(12) -0.0352(4) 0.8626(2) 0.0214(7) Uani 1 1 d . . . . .
H7A H 0.4969 -0.0687 0.9040 0.026 Uiso 1 1 calc R U . . .
C7A C 0.50869(14) 0.2518(5) 0.8746(2) 0.0291(8) Uani 1 1 d . . . . .
H7AA H 0.5163 0.3347 0.8335 0.044 Uiso 1 1 calc R U . . .
H7AB H 0.5405 0.1954 0.8937 0.044 Uiso 1 1 calc R U . . .
H7AC H 0.4937 0.3053 0.9212 0.044 Uiso 1 1 calc R U . . .
O8N O 0.33072(8) 0.6313(3) 0.58737(13) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.43653(12) -0.1505(4) 0.8299(2) 0.0186(7) Uani 1 1 d . . . . .
O9N O 0.38343(12) 0.6638(5) 0.49210(19) 0.0619(11) Uani 1 1 d . . . . .
C9 C 0.39950(12) -0.0993(4) 0.77032(19) 0.0175(7) Uani 1 1 d . . . . .
H9A H 0.3743 -0.1748 0.7485 0.021 Uiso 1 1 calc R U . . .
C10 C 0.31553(11) 0.3255(4) 0.74474(18) 0.0116(6) Uani 1 1 d . . . . .
C11 C 0.32281(11) 0.2821(4) 0.82702(18) 0.0143(6) Uani 1 1 d . . . . .
H11A H 0.3386 0.1807 0.8429 0.017 Uiso 1 1 calc R U . . .
C12 C 0.30634(12) 0.3912(4) 0.88558(18) 0.0160(6) Uani 1 1 d . . . . .
H12A H 0.3102 0.3639 0.9423 0.019 Uiso 1 1 calc R U . . .
C13 C 0.28438(11) 0.5389(4) 0.86105(18) 0.0139(6) Uani 1 1 d . . . . .
H13A H 0.2751 0.6173 0.9006 0.017 Uiso 1 1 calc R U . . .
C14 C 0.27603(11) 0.5716(4) 0.77708(18) 0.0118(6) Uani 1 1 d . . . . .
N15 N 0.29122(9) 0.4653(3) 0.72031(15) 0.0122(5) Uani 1 1 d . . . . .
C16 C 0.19118(11) 0.8042(4) 0.53863(18) 0.0114(6) Uani 1 1 d . . . . .
C17 C 0.13999(13) 0.8347(4) 0.40984(18) 0.0182(7) Uani 1 1 d . . . . .
H17A H 0.1736 0.8354 0.3848 0.022 Uiso 1 1 calc R U . . .
H17B H 0.1190 0.9255 0.3850 0.022 Uiso 1 1 calc R U . . .
C18 C 0.11304(13) 0.6723(4) 0.3907(2) 0.0262(8) Uani 1 1 d . . . . .
H18A H 0.1052 0.6630 0.3313 0.039 Uiso 1 1 calc R U . . .
H18B H 0.0810 0.6678 0.4189 0.039 Uiso 1 1 calc R U . . .
H18C H 0.1355 0.5815 0.4097 0.039 Uiso 1 1 calc R U . . .
C19 C 0.10569(11) 0.9302(4) 0.54118(18) 0.0139(6) Uani 1 1 d . . . . .
C20 C 0.09001(12) 1.0907(4) 0.52282(19) 0.0161(6) Uani 1 1 d . . . . .
H20A H 0.1078 1.1546 0.4851 0.019 Uiso 1 1 calc R U . . .
C21 C 0.04836(12) 1.1564(4) 0.5599(2) 0.0187(7) Uani 1 1 d . . . . .
C21A C 0.03068(13) 1.3290(4) 0.5415(2) 0.0240(8) Uani 1 1 d . . . . .
H21A H 0.0587 1.3915 0.5190 0.036 Uiso 1 1 calc R U . . .
H21B H 0.0208 1.3815 0.5923 0.036 Uiso 1 1 calc R U . . .
H21C H 0.0010 1.3267 0.5013 0.036 Uiso 1 1 calc R U . . .
C22 C 0.02307(13) 1.0581(4) 0.6148(2) 0.0200(7) Uani 1 1 d . . . . .
H22A H -0.0053 1.1026 0.6410 0.024 Uiso 1 1 calc R U . . .
C22A C 0.00848(14) 0.7922(5) 0.6898(2) 0.0321(9) Uani 1 1 d . . . . .
H22B H 0.0032 0.8540 0.7401 0.048 Uiso 1 1 calc R U . . .
H22C H 0.0280 0.6919 0.7037 0.048 Uiso 1 1 calc R U . . .
H22D H -0.0249 0.7628 0.6626 0.048 Uiso 1 1 calc R U . . .
C23 C 0.03814(13) 0.8971(4) 0.6325(2) 0.0209(7) Uani 1 1 d . . . . .
C24 C 0.08005(12) 0.8327(4) 0.59468(19) 0.0171(7) Uani 1 1 d . . . . .
H24A H 0.0909 0.7229 0.6055 0.021 Uiso 1 1 calc R U . . .
C25 C 0.20371(11) 0.8340(4) 0.62887(17) 0.0113(6) Uani 1 1 d . . . . .
C26 C 0.19384(12) 0.9761(4) 0.67079(18) 0.0147(6) Uani 1 1 d . . . . .
H26A H 0.1743 1.0626 0.6449 0.018 Uiso 1 1 calc R U . . .
C27 C 0.21332(13) 0.9897(4) 0.75243(19) 0.0171(7) Uani 1 1 d . . . . .
H27A H 0.2081 1.0877 0.7825 0.021 Uiso 1 1 calc R U . . .
C28 C 0.24024(12) 0.8598(4) 0.78935(19) 0.0168(7) Uani 1 1 d . . . . .
H28A H 0.2530 0.8668 0.8452 0.020 Uiso 1 1 calc R U . . .
C29 C 0.24831(11) 0.7189(4) 0.74372(18) 0.0124(6) Uani 1 1 d . . . . .
N30 N 0.23104(9) 0.7085(3) 0.66396(14) 0.0105(5) Uani 1 1 d . . . . .


_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 2.323(2) . ?
Dy1 O2 2.390(2) . ?
Dy1 O5N 2.416(2) . ?
Dy1 O1N 2.463(2) . ?
Dy1 O2N 2.466(2) . ?
Dy1 O8N 2.467(2) . ?
Dy1 N30 2.481(2) . ?
Dy1 O7N 2.489(2) . ?
Dy1 O4N 2.526(2) . ?
Dy1 N15 2.581(2) . ?
Dy1 N2N 2.849(2) . ?
Dy1 N1N 2.888(3) . ?
O1 C1 1.250(3) . ?
O1N N1N 1.284(3) . ?
N1N O3N 1.223(3) . ?
N1N O2N 1.272(3) . ?
N1 C1 1.340(4) . ?
N1 C4 1.435(4) . ?
N1 C2 1.490(4) . ?
C1 C10 1.506(4) . ?
O2 C16 1.258(3) . ?
N2N O5N 1.232(3) . ?
N2N O4N 1.259(3) . ?
N2N O6N 1.262(3) . ?
N2 C16 1.332(4) . ?
N2 C19 1.447(4) . ?
N2 C17 1.487(4) . ?
C2 C3 1.508(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3N O9N 1.220(4) . ?
N3N O8N 1.255(3) . ?
N3N O7N 1.277(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.384(4) . ?
C4 C9 1.389(4) . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(5) . ?
C6 C7A 1.508(5) . ?
C6A C8 1.505(5) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 C8 1.392(5) . ?
C7 H7A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 C9 1.387(4) . ?
C9 H9A 0.9500 . ?
C10 N15 1.349(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.392(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13A 0.9500 . ?
C14 N15 1.345(4) . ?
C14 C29 1.484(4) . ?
C16 C25 1.505(4) . ?
C17 C18 1.519(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.383(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.385(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(5) . ?
C21 C21A 1.502(5) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22 C23 1.392(5) . ?
C22 H22A 0.9500 . ?
C22A C23 1.515(5) . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C23 C24 1.392(4) . ?
C24 H24A 0.9500 . ?
C25 N30 1.350(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.396(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28A 0.9500 . ?
C29 N30 1.349(4) . ?

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 152.81(7) . . ?
O1 Dy1 O5N 103.28(8) . . ?
O2 Dy1 O5N 70.33(7) . . ?
O1 Dy1 O1N 131.39(7) . . ?
O2 Dy1 O1N 73.87(7) . . ?
O5N Dy1 O1N 75.40(8) . . ?
O1 Dy1 O2N 87.01(7) . . ?
O2 Dy1 O2N 120.08(7) . . ?
O5N Dy1 O2N 112.08(8) . . ?
O1N Dy1 O2N 52.04(7) . . ?
O1 Dy1 O8N 80.05(8) . . ?
O2 Dy1 O8N 79.96(7) . . ?
O5N Dy1 O8N 117.31(8) . . ?
O1N Dy1 O8N 144.77(7) . . ?
O2N Dy1 O8N 130.55(7) . . ?
O1 Dy1 N30 125.90(8) . . ?
O2 Dy1 N30 65.50(7) . . ?
O5N Dy1 N30 130.81(8) . . ?
O1N Dy1 N30 72.60(7) . . ?
O2N Dy1 N30 74.59(7) . . ?
O8N Dy1 N30 75.29(8) . . ?
O1 Dy1 O7N 76.41(8) . . ?
O2 Dy1 O7N 76.76(7) . . ?
O5N Dy1 O7N 68.07(8) . . ?
O1N Dy1 O7N 138.99(7) . . ?
O2N Dy1 O7N 162.73(7) . . ?
O8N Dy1 O7N 51.71(7) . . ?
N30 Dy1 O7N 119.16(8) . . ?
O1 Dy1 O4N 68.41(8) . . ?
O2 Dy1 O4N 118.85(7) . . ?
O5N Dy1 O4N 51.58(8) . . ?
O1N Dy1 O4N 74.71(7) . . ?
O2N Dy1 O4N 73.35(7) . . ?
O8N Dy1 O4N 139.83(8) . . ?
N30 Dy1 O4N 143.85(8) . . ?
O7N Dy1 O4N 95.71(8) . . ?
O1 Dy1 N15 63.06(7) . . ?
O2 Dy1 N15 124.18(7) . . ?
O5N Dy1 N15 165.35(8) . . ?
O1N Dy1 N15 109.01(7) . . ?
O2N Dy1 N15 64.11(7) . . ?
O8N Dy1 N15 67.50(8) . . ?
N30 Dy1 N15 63.11(8) . . ?
O7N Dy1 N15 111.05(8) . . ?
O4N Dy1 N15 115.20(8) . . ?
O1 Dy1 N2N 86.49(7) . . ?
O2 Dy1 N2N 93.98(7) . . ?
O5N Dy1 N2N 25.39(7) . . ?
O1N Dy1 N2N 72.52(7) . . ?
O2N Dy1 N2N 92.62(7) . . ?
O8N Dy1 N2N 133.31(7) . . ?
N30 Dy1 N2N 143.30(7) . . ?
O7N Dy1 N2N 81.72(7) . . ?
O4N Dy1 N2N 26.22(7) . . ?
N15 Dy1 N2N 141.24(7) . . ?
O1 Dy1 N1N 110.88(8) . . ?
O2 Dy1 N1N 96.18(7) . . ?
O5N Dy1 N1N 95.73(8) . . ?
O1N Dy1 N1N 26.26(7) . . ?
O2N Dy1 N1N 25.98(7) . . ?
O8N Dy1 N1N 142.38(7) . . ?
N30 Dy1 N1N 69.29(8) . . ?
O7N Dy1 N1N 163.66(8) . . ?
O4N Dy1 N1N 74.58(8) . . ?
N15 Dy1 N1N 85.16(8) . . ?
N2N Dy1 N1N 84.12(7) . . ?
C1 O1 Dy1 128.6(2) . . ?
N1N O1N Dy1 95.65(17) . . ?
O3N N1N O2N 122.6(3) . . ?
O3N N1N O1N 121.9(3) . . ?
O2N N1N O1N 115.5(2) . . ?
O3N N1N Dy1 170.8(2) . . ?
O2N N1N Dy1 58.14(14) . . ?
O1N N1N Dy1 58.08(14) . . ?
C1 N1 C4 126.9(3) . . ?
C1 N1 C2 116.5(3) . . ?
C4 N1 C2 115.7(2) . . ?
O1 C1 N1 118.7(3) . . ?
O1 C1 C10 117.2(3) . . ?
N1 C1 C10 124.1(3) . . ?
C16 O2 Dy1 113.08(18) . . ?
O5N N2N O4N 119.6(2) . . ?
O5N N2N O6N 120.5(2) . . ?
O4N N2N O6N 119.9(2) . . ?
O5N N2N Dy1 57.22(14) . . ?
O4N N2N Dy1 62.42(15) . . ?
O6N N2N Dy1 175.8(2) . . ?
N1N O2N Dy1 95.88(17) . . ?
C16 N2 C19 124.1(2) . . ?
C16 N2 C17 118.5(2) . . ?
C19 N2 C17 116.7(2) . . ?
N1 C2 C3 111.1(3) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O9N N3N O8N 121.3(3) . . ?
O9N N3N O7N 121.4(3) . . ?
O8N N3N O7N 117.2(3) . . ?
O9N N3N Dy1 176.7(3) . . ?
O8N N3N Dy1 58.10(15) . . ?
O7N N3N Dy1 59.17(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2N O4N Dy1 91.36(16) . . ?
C5 C4 C9 120.9(3) . . ?
C5 C4 N1 121.0(3) . . ?
C9 C4 N1 117.8(3) . . ?
N2N O5N Dy1 97.39(17) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 C7A 120.7(3) . . ?
C7 C6 C7A 120.9(3) . . ?
C8 C6A H6AA 109.5 . . ?
C8 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C8 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N3N O7N Dy1 94.68(17) . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3N O8N Dy1 96.32(18) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C6A 120.5(3) . . ?
C7 C8 C6A 121.2(3) . . ?
C8 C9 C4 120.3(3) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
N15 C10 C11 122.1(3) . . ?
N15 C10 C1 110.4(2) . . ?
C11 C10 C1 127.4(3) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11A 120.9 . . ?
C12 C11 H11A 120.9 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
N15 C14 C13 121.2(3) . . ?
N15 C14 C29 115.2(3) . . ?
C13 C14 C29 123.6(3) . . ?
C14 N15 C10 119.5(3) . . ?
C14 N15 Dy1 119.83(19) . . ?
C10 N15 Dy1 117.58(19) . . ?
O2 C16 N2 122.2(3) . . ?
O2 C16 C25 116.1(3) . . ?
N2 C16 C25 121.7(3) . . ?
N2 C17 C18 111.9(3) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.7(3) . . ?
C24 C19 N2 119.7(3) . . ?
C20 C19 N2 118.6(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 118.4(3) . . ?
C20 C21 C21A 120.9(3) . . ?
C22 C21 C21A 120.7(3) . . ?
C21 C21A H21A 109.5 . . ?
C21 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C21 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22A 118.9 . . ?
C21 C22 H22A 118.9 . . ?
C23 C22A H22B 109.5 . . ?
C23 C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C23 C22A H22D 109.5 . . ?
H22B C22A H22D 109.5 . . ?
H22C C22A H22D 109.5 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C22A 120.6(3) . . ?
C22 C23 C22A 120.6(3) . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
N30 C25 C26 122.4(3) . . ?
N30 C25 C16 111.5(2) . . ?
C26 C25 C16 125.8(3) . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 H26A 120.9 . . ?
C27 C26 H26A 120.9 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
N30 C29 C28 120.9(3) . . ?
N30 C29 C14 115.2(3) . . ?
C28 C29 C14 123.9(3) . . ?
C25 N30 C29 119.6(3) . . ?
C25 N30 Dy1 116.15(19) . . ?
C29 N30 Dy1 124.21(19) . . ?

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
C13 H13A O2 0.95 2.55 3.467(4) 162.0 4_576
C18 H18C O5N 0.98 2.52 3.457(4) 159.5 .
C20 H20A O6N 0.95 2.56 3.414(4) 149.1 1_565
C24 H24A O1N 0.95 2.58 3.414(4) 147.3 .
C26 H26A O2N 0.95 2.53 3.120(4) 120.7 1_565
C28 H28A O5N 0.95 2.55 3.107(4) 117.8 4_576

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.153

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_dy34dime
_database_code_depnum_ccdc_archive 'CCDC 1815235'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Dy N7 O11'
_chemical_formula_sum            'C32 H34 Dy N7 O11'
_chemical_formula_weight         855.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   48.3072(8)
_cell_length_b                   8.49250(10)
_cell_length_c                   16.9413(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8150(10)
_cell_angle_gamma                90.00
_cell_volume                     6868.05(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      5.28
_cell_measurement_theta_max      72.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    12.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79105
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         72.34
_reflns_number_total             6624
_reflns_number_gt                6194
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] 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         6624
_refine_ls_number_parameters     570
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.049
_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 0.124627(4) 0.183540(19) 0.697974(10) 0.02768(7) Uani 1 1 d . A .
O1 O 0.11000(5) -0.0284(3) 0.60769(13) 0.0382(5) Uani 1 1 d . A .
O2 O 0.14256(7) 0.4162(3) 0.75879(17) 0.0340(7) Uani 0.805(5) 1 d P A 1
O2' O 0.1557(3) 0.3771(16) 0.7533(7) 0.032(3) Uiso 0.195(5) 1 d P A 2
N1 N 0.11266(5) -0.0639(3) 0.76223(14) 0.0245(5) Uani 1 1 d . A .
N2 N 0.14351(5) 0.1590(3) 0.84308(15) 0.0253(5) Uani 1 1 d . A .
N3 N 0.07394(6) -0.1975(3) 0.57664(17) 0.0363(6) Uani 1 1 d . . .
N4 N 0.17778(6) 0.5344(3) 0.84077(16) 0.0364(6) Uani 1 1 d . . .
C1 C 0.09815(6) -0.1739(3) 0.71600(19) 0.0276(6) Uani 1 1 d . . .
C2 C 0.09173(7) -0.3188(3) 0.7462(2) 0.0316(7) Uani 1 1 d . A .
H2A H 0.0815 -0.3953 0.7127 0.038 Uiso 1 1 calc R . .
C3 C 0.10050(7) -0.3493(4) 0.8262(2) 0.0342(7) Uani 1 1 d . . .
H3A H 0.0964 -0.4479 0.8483 0.041 Uiso 1 1 calc R A .
C4 C 0.11524(7) -0.2367(4) 0.8743(2) 0.0322(7) Uani 1 1 d . A .
H4A H 0.1212 -0.2560 0.9295 0.039 Uiso 1 1 calc R . .
C5 C 0.12117(6) -0.0928(3) 0.83954(17) 0.0249(6) Uani 1 1 d . . .
C6 C 0.15756(7) 0.2813(3) 0.88101(18) 0.0283(6) Uani 1 1 d . . .
C7 C 0.16561(7) 0.2826(4) 0.96312(19) 0.0334(7) Uani 1 1 d . A .
H7A H 0.1751 0.3709 0.9890 0.040 Uiso 1 1 calc R . .
C8 C 0.15953(7) 0.1528(4) 1.0067(2) 0.0351(7) Uani 1 1 d . . .
H8A H 0.1649 0.1509 1.0630 0.042 Uiso 1 1 calc R A .
C9 C 0.14568(6) 0.0258(4) 0.96784(18) 0.0304(6) Uani 1 1 d . A .
H9A H 0.1418 -0.0652 0.9968 0.036 Uiso 1 1 calc R . .
C10 C 0.13756(6) 0.0336(3) 0.88585(17) 0.0250(6) Uani 1 1 d . A .
C11 C 0.09354(6) -0.1281(4) 0.62901(19) 0.0317(7) Uani 1 1 d . A .
C12 C 0.07359(9) -0.1657(5) 0.4903(2) 0.0512(10) Uani 1 1 d . . .
H12A H 0.0651 -0.2567 0.4590 0.061 Uiso 1 1 calc R . .
H12B H 0.0931 -0.1548 0.4798 0.061 Uiso 1 1 calc R . .
C13 C 0.05749(11) -0.0187(6) 0.4624(3) 0.0671(13) Uani 1 1 d . . .
H13A H 0.0577 -0.0039 0.4051 0.101 Uiso 1 1 calc R . .
H13B H 0.0662 0.0725 0.4918 0.101 Uiso 1 1 calc R . .
H13C H 0.0381 -0.0290 0.4721 0.101 Uiso 1 1 calc R . .
C14 C 0.04873(7) -0.2668(4) 0.5986(2) 0.0375(7) Uani 1 1 d . . .
C15 C 0.04274(7) -0.4244(4) 0.5843(2) 0.0446(9) Uani 1 1 d . . .
H15A H 0.0555 -0.4894 0.5619 0.054 Uiso 1 1 calc R . .
C16 C 0.01759(8) -0.4888(5) 0.6030(2) 0.0486(10) Uani 1 1 d . . .
C17 C -0.00113(8) -0.3899(6) 0.6336(2) 0.0535(11) Uani 1 1 d . . .
C18 C 0.00528(8) -0.2344(6) 0.6471(3) 0.0547(10) Uani 1 1 d . . .
H18A H -0.0076 -0.1684 0.6686 0.066 Uiso 1 1 calc R . .
C19 C 0.03023(8) -0.1704(5) 0.6301(2) 0.0456(9) Uani 1 1 d . . .
H19A H 0.0344 -0.0623 0.6400 0.055 Uiso 1 1 calc R . .
C20 C 0.01123(10) -0.6578(5) 0.5901(3) 0.0664(13) Uani 1 1 d . . .
H20A H -0.0059 -0.6695 0.5513 0.100 Uiso 1 1 calc R . .
H20B H 0.0085 -0.7065 0.6408 0.100 Uiso 1 1 calc R . .
H20C H 0.0268 -0.7095 0.5697 0.100 Uiso 1 1 calc R . .
C21 C -0.02887(10) -0.4533(8) 0.6526(3) 0.0844(18) Uani 1 1 d . . .
H21A H -0.0380 -0.3724 0.6808 0.127 Uiso 1 1 calc R . .
H21B H -0.0254 -0.5470 0.6865 0.127 Uiso 1 1 calc R . .
H21C H -0.0410 -0.4812 0.6029 0.127 Uiso 1 1 calc R . .
C22 C 0.16012(8) 0.4151(4) 0.8232(2) 0.0376(7) Uani 1 1 d . A .
C23 C 0.17772(9) 0.6612(4) 0.7801(2) 0.0461(9) Uani 1 1 d . B .
H23A H 0.1841 0.7607 0.8075 0.055 Uiso 1 1 calc R . .
H23B H 0.1583 0.6772 0.7525 0.055 Uiso 1 1 calc R . .
C24 C 0.19628(11) 0.6237(5) 0.7194(3) 0.0636(12) Uani 1 1 d . . .
H24A H 0.1970 0.7145 0.6841 0.095 Uiso 1 1 calc R B .
H24B H 0.1888 0.5324 0.6878 0.095 Uiso 1 1 calc R . .
H24C H 0.2152 0.5998 0.7467 0.095 Uiso 1 1 calc R . .
C25 C 0.2023(4) 0.530(2) 0.9052(13) 0.033(4) Uani 0.542(8) 1 d PU B 1
C26 C 0.2027(2) 0.6180(11) 0.9705(5) 0.041(2) Uani 0.542(8) 1 d PU B 1
H26A H 0.1873 0.6855 0.9739 0.049 Uiso 0.542(8) 1 calc PR B 1
C27 C 0.2245(3) 0.6159(14) 1.0328(7) 0.048(3) Uani 0.542(8) 1 d PU B 1
C28 C 0.2464(3) 0.5199(17) 1.0241(6) 0.048(3) Uani 0.542(8) 1 d PU B 1
C29 C 0.24711(16) 0.4300(12) 0.9518(5) 0.050(2) Uani 0.542(8) 1 d PU B 1
H29A H 0.2631 0.3691 0.9454 0.060 Uiso 0.542(8) 1 calc PR B 1
C30 C 0.22402(17) 0.4343(10) 0.8918(5) 0.0367(17) Uani 0.542(8) 1 d PU B 1
H30A H 0.2233 0.3744 0.8442 0.044 Uiso 0.542(8) 1 calc PR B 1
C31 C 0.2275(3) 0.6960(14) 1.1046(7) 0.087(4) Uani 0.542(8) 1 d PU B 1
H31A H 0.2099 0.7498 1.1098 0.131 Uiso 0.542(8) 1 calc PR B 1
H31B H 0.2425 0.7737 1.1062 0.131 Uiso 0.542(8) 1 calc PR B 1
H31C H 0.2321 0.6212 1.1487 0.131 Uiso 0.542(8) 1 calc PR B 1
C32 C 0.2730(2) 0.5012(14) 1.0862(6) 0.081(3) Uani 0.542(8) 1 d PU B 1
H32A H 0.2813 0.6050 1.0994 0.122 Uiso 0.542(8) 1 calc PR B 1
H32B H 0.2865 0.4345 1.0642 0.122 Uiso 0.542(8) 1 calc PR B 1
H32C H 0.2681 0.4522 1.1346 0.122 Uiso 0.542(8) 1 calc PR B 1
C25' C 0.1962(4) 0.554(3) 0.9107(17) 0.031(4) Uani 0.458(8) 1 d PU B 2
C26' C 0.2231(2) 0.4886(12) 0.9221(8) 0.047(3) Uani 0.458(8) 1 d PU B 2
H26B H 0.2282 0.4284 0.8792 0.056 Uiso 0.458(8) 1 calc PR B 2
C27' C 0.2436(3) 0.5031(17) 0.9910(11) 0.055(4) Uani 0.458(8) 1 d PU B 2
C28' C 0.2345(3) 0.5904(19) 1.0494(11) 0.054(4) Uani 0.458(8) 1 d PU B 2
C29' C 0.2077(2) 0.6659(10) 1.0433(5) 0.042(2) Uani 0.458(8) 1 d PU B 2
H29B H 0.2027 0.7260 1.0861 0.051 Uiso 0.458(8) 1 calc PR B 2
C30' C 0.1896(2) 0.6477(9) 0.9728(5) 0.0255(17) Uani 0.458(8) 1 d PU B 2
H30B H 0.1721 0.7007 0.9663 0.031 Uiso 0.458(8) 1 calc PR B 2
C31' C 0.2705(3) 0.4252(17) 0.9907(11) 0.106(5) Uani 0.458(8) 1 d PU B 2
H31D H 0.2705 0.3709 0.9396 0.159 Uiso 0.458(8) 1 calc PR B 2
H31E H 0.2736 0.3485 1.0344 0.159 Uiso 0.458(8) 1 calc PR B 2
H31F H 0.2855 0.5038 0.9980 0.159 Uiso 0.458(8) 1 calc PR B 2
C32' C 0.2538(3) 0.6176(16) 1.1322(8) 0.091(4) Uani 0.458(8) 1 d PU B 2
H32D H 0.2615 0.5165 1.1531 0.137 Uiso 0.458(8) 1 calc PR B 2
H32E H 0.2427 0.6643 1.1699 0.137 Uiso 0.458(8) 1 calc PR B 2
H32F H 0.2691 0.6887 1.1249 0.137 Uiso 0.458(8) 1 calc PR B 2
N1N N 0.06880(6) 0.2109(3) 0.74097(18) 0.0390(7) Uani 1 1 d . . .
O1N O 0.07242(5) 0.1540(3) 0.67356(15) 0.0396(5) Uani 1 1 d . A .
O2N O 0.08993(5) 0.2709(3) 0.78251(14) 0.0387(5) Uani 1 1 d . A .
N2N N 0.11850(8) 0.4059(3) 0.56828(17) 0.0458(8) Uani 1 1 d . . .
O3N O 0.04609(6) 0.2015(4) 0.76394(19) 0.0587(8) Uani 1 1 d . A .
O4N O 0.13795(7) 0.2968(3) 0.57747(18) 0.0405(8) Uani 0.805(5) 1 d P A 1
O5N O 0.10260(9) 0.4077(4) 0.6180(2) 0.0410(8) Uani 0.805(5) 1 d P A 1
O4N' O 0.1151(3) 0.2483(16) 0.5548(8) 0.044(3) Uiso 0.195(5) 1 d P A 2
O5N' O 0.1143(3) 0.4380(16) 0.6352(9) 0.034(3) Uiso 0.195(5) 1 d P A 2
O6N O 0.11691(10) 0.5021(4) 0.51442(18) 0.0823(12) Uani 1 1 d . A .
N3N N 0.18323(12) 0.0764(4) 0.7071(4) 0.0452(12) Uani 0.805(5) 1 d P A 1
O7N O 0.16341(8) 0.0137(6) 0.6902(2) 0.0595(11) Uani 0.805(5) 1 d P A 1
O8N O 0.18302(14) 0.2176(6) 0.7288(4) 0.113(3) Uani 0.805(5) 1 d P A 1
O9N O 0.20761(8) 0.0146(6) 0.7055(4) 0.0776(14) Uani 0.805(5) 1 d P A 1
N3N' N 0.1831(4) 0.083(3) 0.6740(14) 0.044(6) Uiso 0.195(5) 1 d P A 2
O7N' O 0.1685(3) 0.1710(14) 0.6236(8) 0.041(3) Uiso 0.195(5) 1 d P A 2
O8N' O 0.1721(4) 0.0267(19) 0.7291(10) 0.044(4) Uiso 0.195(5) 1 d P A 2
O9N' O 0.2067(4) 0.052(3) 0.6594(13) 0.070(6) Uiso 0.195(5) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2' 2.324(13) . ?
Dy1 O2 2.333(3) . ?
Dy1 O7N 2.384(3) . ?
Dy1 O1 2.398(2) . ?
Dy1 O5N' 2.426(14) . ?
Dy1 O4N 2.431(3) . ?
Dy1 O4N' 2.460(13) . ?
Dy1 N1 2.476(2) . ?
Dy1 O2N 2.479(2) . ?
Dy1 O5N 2.480(3) . ?
Dy1 N2 2.496(3) . ?
Dy1 O1N 2.505(2) . ?
O1 C11 1.252(4) . ?
O2 C22 1.275(4) . ?
O2' C22 1.215(13) . ?
N1 C5 1.334(4) . ?
N1 C1 1.345(4) . ?
N2 C10 1.344(4) . ?
N2 C6 1.349(4) . ?
N3 C11 1.332(4) . ?
N3 C14 1.451(4) . ?
N3 C12 1.485(5) . ?
N4 C22 1.329(4) . ?
N4 C25' 1.38(3) . ?
N4 C25 1.484(19) . ?
N4 C23 1.488(4) . ?
C1 C2 1.386(4) . ?
C1 C11 1.507(5) . ?
C2 C3 1.382(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(4) . ?
C4 H4A 0.9500 . ?
C5 C10 1.485(4) . ?
C6 C7 1.386(4) . ?
C6 C22 1.518(4) . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9500 . ?
C12 C13 1.508(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.378(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.412(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(7) . ?
C16 C20 1.477(6) . ?
C17 C18 1.368(7) . ?
C17 C21 1.524(6) . ?
C18 C19 1.392(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.499(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.33(2) . ?
C25 C30 1.371(19) . ?
C26 C27 1.370(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.36(2) . ?
C27 C31 1.381(17) . ?
C28 C29 1.448(13) . ?
C28 C32 1.538(14) . ?
C29 C30 1.389(10) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25' C30' 1.39(3) . ?
C25' C26' 1.40(2) . ?
C26' C27' 1.42(2) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.36(3) . ?
C27' C31' 1.46(2) . ?
C28' C29' 1.434(17) . ?
C28' C32' 1.577(17) . ?
C29' C30' 1.375(12) . ?
C29' H29B 0.9500 . ?
C30' H30B 0.9500 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
N1N O3N 1.222(4) . ?
N1N O2N 1.255(4) . ?
N1N O1N 1.277(4) . ?
N2N O5N' 1.213(15) . ?
N2N O6N 1.218(4) . ?
N2N O5N 1.224(5) . ?
N2N O4N 1.312(4) . ?
N2N O4N' 1.363(14) . ?
N3N O7N 1.095(6) . ?
N3N O8N 1.255(6) . ?
N3N O9N 1.293(6) . ?
N3N' O9N' 1.23(3) . ?
N3N' O8N' 1.24(3) . ?
N3N' O7N' 1.26(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2' Dy1 O2 18.1(3) . . ?
O2' Dy1 O7N 89.2(4) . . ?
O2 Dy1 O7N 107.15(16) . . ?
O2' Dy1 O1 153.8(4) . . ?
O2 Dy1 O1 166.13(9) . . ?
O7N Dy1 O1 70.59(13) . . ?
O2' Dy1 O5N' 67.9(5) . . ?
O2 Dy1 O5N' 58.5(4) . . ?
O7N Dy1 O5N' 128.7(4) . . ?
O1 Dy1 O5N' 111.6(4) . . ?
O2' Dy1 O4N 79.7(3) . . ?
O2 Dy1 O4N 84.70(10) . . ?
O7N Dy1 O4N 83.18(13) . . ?
O1 Dy1 O4N 81.45(9) . . ?
O5N' Dy1 O4N 48.9(3) . . ?
O2' Dy1 O4N' 104.5(5) . . ?
O2 Dy1 O4N' 104.3(3) . . ?
O7N Dy1 O4N' 96.3(3) . . ?
O1 Dy1 O4N' 63.0(3) . . ?
O5N' Dy1 O4N' 51.3(5) . . ?
O4N Dy1 O4N' 28.0(3) . . ?
O2' Dy1 N1 127.1(3) . . ?
O2 Dy1 N1 128.37(9) . . ?
O7N Dy1 N1 75.48(14) . . ?
O1 Dy1 N1 64.99(8) . . ?
O5N' Dy1 N1 154.5(4) . . ?
O4N Dy1 N1 144.57(9) . . ?
O4N' Dy1 N1 127.0(3) . . ?
O2' Dy1 O2N 90.4(4) . . ?
O2 Dy1 O2N 74.32(11) . . ?
O7N Dy1 O2N 145.05(12) . . ?
O1 Dy1 O2N 115.72(8) . . ?
O5N' Dy1 O2N 82.8(4) . . ?
O4N Dy1 O2N 131.01(9) . . ?
O4N' Dy1 O2N 117.5(3) . . ?
N1 Dy1 O2N 77.05(8) . . ?
O2' Dy1 O5N 82.7(4) . . ?
O2 Dy1 O5N 71.95(12) . . ?
O7N Dy1 O5N 135.18(14) . . ?
O1 Dy1 O5N 99.69(12) . . ?
O5N' Dy1 O5N 15.1(3) . . ?
O4N Dy1 O5N 52.00(11) . . ?
O4N' Dy1 O5N 44.8(3) . . ?
N1 Dy1 O5N 141.48(12) . . ?
O2N Dy1 O5N 79.29(10) . . ?
O2' Dy1 N2 63.0(3) . . ?
O2 Dy1 N2 65.22(8) . . ?
O7N Dy1 N2 80.35(12) . . ?
O1 Dy1 N2 126.37(8) . . ?
O5N' Dy1 N2 121.7(3) . . ?
O4N Dy1 N2 139.14(10) . . ?
O4N' Dy1 N2 166.9(3) . . ?
N1 Dy1 N2 64.58(8) . . ?
O2N Dy1 N2 68.50(8) . . ?
O5N Dy1 N2 131.56(10) . . ?
O2' Dy1 O1N 135.2(4) . . ?
O2 Dy1 O1N 117.02(11) . . ?
O7N Dy1 O1N 135.24(14) . . ?
O1 Dy1 O1N 68.20(8) . . ?
O5N' Dy1 O1N 83.2(4) . . ?
O4N Dy1 O1N 106.88(10) . . ?
O4N' Dy1 O1N 80.2(3) . . ?
N1 Dy1 O1N 71.97(8) . . ?
O2N Dy1 O1N 51.15(8) . . ?
O5N Dy1 O1N 69.51(12) . . ?
N2 Dy1 O1N 111.16(8) . . ?
C11 O1 Dy1 117.50(19) . . ?
C22 O2 Dy1 121.7(2) . . ?
C22 O2' Dy1 126.0(9) . . ?
C5 N1 C1 119.9(3) . . ?
C5 N1 Dy1 122.03(18) . . ?
C1 N1 Dy1 118.0(2) . . ?
C10 N2 C6 119.1(3) . . ?
C10 N2 Dy1 121.42(18) . . ?
C6 N2 Dy1 119.09(19) . . ?
C11 N3 C14 123.2(3) . . ?
C11 N3 C12 118.4(3) . . ?
C14 N3 C12 116.3(3) . . ?
C22 N4 C25' 126.3(11) . . ?
C22 N4 C25 123.8(8) . . ?
C22 N4 C23 117.6(3) . . ?
C25' N4 C23 116.1(10) . . ?
C25 N4 C23 116.4(8) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 C11 112.1(3) . . ?
C2 C1 C11 125.6(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C10 116.4(2) . . ?
C4 C5 C10 122.3(3) . . ?
N2 C6 C7 121.9(3) . . ?
N2 C6 C22 110.7(3) . . ?
C7 C6 C22 127.1(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 C5 115.4(3) . . ?
C9 C10 C5 122.8(3) . . ?
O1 C11 N3 121.7(3) . . ?
O1 C11 C1 116.8(3) . . ?
N3 C11 C1 121.4(3) . . ?
N3 C12 C13 112.8(3) . . ?
N3 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.8(3) . . ?
C19 C14 N3 118.5(3) . . ?
C15 C14 N3 120.6(3) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 C20 120.6(4) . . ?
C15 C16 C20 120.6(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 C21 119.3(5) . . ?
C16 C17 C21 120.6(5) . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C14 C19 C18 118.8(4) . . ?
C14 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2' C22 N4 115.6(7) . . ?
O2 C22 N4 120.4(3) . . ?
O2' C22 C6 114.3(7) . . ?
O2 C22 C6 116.6(3) . . ?
N4 C22 C6 122.6(3) . . ?
N4 C23 C24 112.5(3) . . ?
N4 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 123.7(14) . . ?
C26 C25 N4 120.2(13) . . ?
C30 C25 N4 116.1(14) . . ?
C25 C26 C27 123.0(12) . . ?
C25 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C28 C27 C26 116.1(10) . . ?
C28 C27 C31 114.3(13) . . ?
C26 C27 C31 129.5(14) . . ?
C27 C28 C29 121.8(10) . . ?
C27 C28 C32 124.6(11) . . ?
C29 C28 C32 113.5(12) . . ?
C30 C29 C28 119.0(10) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C25 C30 C29 116.3(11) . . ?
C25 C30 H30A 121.8 . . ?
C29 C30 H30A 121.8 . . ?
N4 C25' C30' 121.6(14) . . ?
N4 C25' C26' 122.3(19) . . ?
C30' C25' C26' 116(2) . . ?
C25' C26' C27' 126.6(16) . . ?
C25' C26' H26B 116.7 . . ?
C27' C26' H26B 116.7 . . ?
C28' C27' C26' 112.6(12) . . ?
C28' C27' C31' 129.5(17) . . ?
C26' C27' C31' 117.9(16) . . ?
C27' C28' C29' 125.4(13) . . ?
C27' C28' C32' 120.9(15) . . ?
C29' C28' C32' 113.7(16) . . ?
C30' C29' C28' 117.3(11) . . ?
C30' C29' H29B 121.4 . . ?
C28' C29' H29B 121.4 . . ?
C29' C30' C25' 122.0(13) . . ?
C29' C30' H30B 119.0 . . ?
C25' C30' H30B 119.0 . . ?
C27' C31' H31D 109.5 . . ?
C27' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C27' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C28' C32' H32D 109.5 . . ?
C28' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C28' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O3N N1N O2N 122.7(3) . . ?
O3N N1N O1N 120.9(3) . . ?
O2N N1N O1N 116.4(3) . . ?
O3N N1N Dy1 170.7(2) . . ?
O2N N1N Dy1 57.82(16) . . ?
O1N N1N Dy1 59.09(16) . . ?
N1N O1N Dy1 94.97(18) . . ?
N1N O2N Dy1 96.80(18) . . ?
O5N' N2N O6N 123.3(7) . . ?
O6N N2N O5N 122.2(4) . . ?
O5N' N2N O4N 105.5(7) . . ?
O6N N2N O4N 121.6(3) . . ?
O5N N2N O4N 116.2(3) . . ?
O5N' N2N O4N' 110.1(9) . . ?
O6N N2N O4N' 122.8(6) . . ?
O5N N2N O4N' 93.2(6) . . ?
O4N N2N O4N' 52.5(6) . . ?
O5N' N2N Dy1 56.4(7) . . ?
O6N N2N Dy1 177.5(3) . . ?
O5N N2N Dy1 58.98(19) . . ?
O4N N2N Dy1 57.18(16) . . ?
O4N' N2N Dy1 58.6(6) . . ?
N2N O4N Dy1 95.9(2) . . ?
N2N O5N Dy1 96.0(2) . . ?
N2N O4N' Dy1 93.2(7) . . ?
N2N O5N' Dy1 99.0(8) . . ?
O7N N3N O8N 119.7(6) . . ?
O7N N3N O9N 124.0(5) . . ?
O8N N3N O9N 116.3(6) . . ?
N3N O7N Dy1 110.8(4) . . ?
N3N O8N Dy1 84.3(4) . . ?
O9N' N3N' O8N' 126(2) . . ?
O9N' N3N' O7N' 115(2) . . ?
O8N' N3N' O7N' 118(2) . . ?
N3N' O7N' Dy1 96.2(13) . . ?
N3N' O8N' Dy1 96.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2' Dy1 O1 C11 152.4(8) . . . . ?
O2 Dy1 O1 C11 -166.1(4) . . . . ?
O7N Dy1 O1 C11 111.0(3) . . . . ?
O5N' Dy1 O1 C11 -124.0(4) . . . . ?
O4N Dy1 O1 C11 -163.3(3) . . . . ?
O4N' Dy1 O1 C11 -141.0(4) . . . . ?
N1 Dy1 O1 C11 28.4(2) . . . . ?
O2N Dy1 O1 C11 -31.6(3) . . . . ?
O5N Dy1 O1 C11 -114.4(3) . . . . ?
N2 Dy1 O1 C11 49.7(3) . . . . ?
O1N Dy1 O1 C11 -51.2(2) . . . . ?
O2' Dy1 O2 C22 -57.0(10) . . . . ?
O7N Dy1 O2 C22 -48.7(4) . . . . ?
O1 Dy1 O2 C22 -127.1(4) . . . . ?
O5N' Dy1 O2 C22 -174.0(5) . . . . ?
O4N Dy1 O2 C22 -129.9(3) . . . . ?
O4N' Dy1 O2 C22 -150.0(5) . . . . ?
N1 Dy1 O2 C22 36.1(4) . . . . ?
O2N Dy1 O2 C22 94.9(3) . . . . ?
O5N Dy1 O2 C22 178.5(4) . . . . ?
N2 Dy1 O2 C22 21.7(3) . . . . ?
O1N Dy1 O2 C22 123.9(3) . . . . ?
O2 Dy1 O2' C22 67.7(12) . . . . ?
O7N Dy1 O2' C22 -104.4(12) . . . . ?
O1 Dy1 O2' C22 -143.0(7) . . . . ?
O5N' Dy1 O2' C22 122.7(13) . . . . ?
O4N Dy1 O2' C22 172.4(12) . . . . ?
O4N' Dy1 O2' C22 159.4(11) . . . . ?
N1 Dy1 O2' C22 -33.3(14) . . . . ?
O2N Dy1 O2' C22 40.7(12) . . . . ?
O5N Dy1 O2' C22 119.9(12) . . . . ?
N2 Dy1 O2' C22 -24.8(10) . . . . ?
O1N Dy1 O2' C22 68.8(13) . . . . ?
O2' Dy1 N1 C5 8.8(5) . . . . ?
O2 Dy1 N1 C5 -14.1(3) . . . . ?
O7N Dy1 N1 C5 86.5(2) . . . . ?
O1 Dy1 N1 C5 161.5(2) . . . . ?
O5N' Dy1 N1 C5 -110.4(8) . . . . ?
O4N Dy1 N1 C5 141.3(2) . . . . ?
O4N' Dy1 N1 C5 173.4(4) . . . . ?
O2N Dy1 N1 C5 -71.7(2) . . . . ?
O5N Dy1 N1 C5 -125.2(2) . . . . ?
N2 Dy1 N1 C5 0.4(2) . . . . ?
O1N Dy1 N1 C5 -124.7(2) . . . . ?
O2' Dy1 N1 C1 -168.3(5) . . . . ?
O2 Dy1 N1 C1 168.8(2) . . . . ?
O7N Dy1 N1 C1 -90.6(2) . . . . ?
O1 Dy1 N1 C1 -15.6(2) . . . . ?
O5N' Dy1 N1 C1 72.5(8) . . . . ?
O4N Dy1 N1 C1 -35.8(3) . . . . ?
O4N' Dy1 N1 C1 -3.7(5) . . . . ?
O2N Dy1 N1 C1 111.2(2) . . . . ?
O5N Dy1 N1 C1 57.7(3) . . . . ?
N2 Dy1 N1 C1 -176.7(2) . . . . ?
O1N Dy1 N1 C1 58.2(2) . . . . ?
O2' Dy1 N2 C10 -175.3(5) . . . . ?
O2 Dy1 N2 C10 164.6(3) . . . . ?
O7N Dy1 N2 C10 -81.3(2) . . . . ?
O1 Dy1 N2 C10 -24.2(3) . . . . ?
O5N' Dy1 N2 C10 148.9(5) . . . . ?
O4N Dy1 N2 C10 -148.9(2) . . . . ?
O4N' Dy1 N2 C10 -157.4(14) . . . . ?
N1 Dy1 N2 C10 -2.9(2) . . . . ?
O2N Dy1 N2 C10 82.6(2) . . . . ?
O5N Dy1 N2 C10 134.5(2) . . . . ?
O1N Dy1 N2 C10 53.7(2) . . . . ?
O2' Dy1 N2 C6 11.5(5) . . . . ?
O2 Dy1 N2 C6 -8.5(2) . . . . ?
O7N Dy1 N2 C6 105.6(3) . . . . ?
O1 Dy1 N2 C6 162.6(2) . . . . ?
O5N' Dy1 N2 C6 -24.3(5) . . . . ?
O4N Dy1 N2 C6 37.9(3) . . . . ?
O4N' Dy1 N2 C6 29.5(14) . . . . ?
N1 Dy1 N2 C6 -176.0(2) . . . . ?
O2N Dy1 N2 C6 -90.6(2) . . . . ?
O5N Dy1 N2 C6 -38.6(3) . . . . ?
O1N Dy1 N2 C6 -119.5(2) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
Dy1 N1 C1 C2 176.8(2) . . . . ?
C5 N1 C1 C11 -172.9(2) . . . . ?
Dy1 N1 C1 C11 4.3(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C11 C1 C2 C3 171.8(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
Dy1 N1 C5 C4 -177.2(2) . . . . ?
C1 N1 C5 C10 178.8(3) . . . . ?
Dy1 N1 C5 C10 1.8(3) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C3 C4 C5 C10 -178.3(3) . . . . ?
C10 N2 C6 C7 -1.2(5) . . . . ?
Dy1 N2 C6 C7 172.1(2) . . . . ?
C10 N2 C6 C22 -175.6(3) . . . . ?
Dy1 N2 C6 C22 -2.3(3) . . . . ?
N2 C6 C7 C8 1.5(5) . . . . ?
C22 C6 C7 C8 174.9(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C6 N2 C10 C9 -0.6(4) . . . . ?
Dy1 N2 C10 C9 -173.7(2) . . . . ?
C6 N2 C10 C5 177.9(3) . . . . ?
Dy1 N2 C10 C5 4.8(3) . . . . ?
C8 C9 C10 N2 2.0(5) . . . . ?
C8 C9 C10 C5 -176.4(3) . . . . ?
N1 C5 C10 N2 -4.2(4) . . . . ?
C4 C5 C10 N2 174.7(3) . . . . ?
N1 C5 C10 C9 174.3(3) . . . . ?
C4 C5 C10 C9 -6.8(4) . . . . ?
Dy1 O1 C11 N3 145.8(3) . . . . ?
Dy1 O1 C11 C1 -38.0(4) . . . . ?
C14 N3 C11 O1 -157.0(3) . . . . ?
C12 N3 C11 O1 5.8(5) . . . . ?
C14 N3 C11 C1 27.1(5) . . . . ?
C12 N3 C11 C1 -170.2(3) . . . . ?
N1 C1 C11 O1 21.6(4) . . . . ?
C2 C1 C11 O1 -150.6(3) . . . . ?
N1 C1 C11 N3 -162.2(3) . . . . ?
C2 C1 C11 N3 25.5(5) . . . . ?
C11 N3 C12 C13 -85.7(4) . . . . ?
C14 N3 C12 C13 78.3(4) . . . . ?
C11 N3 C14 C19 62.0(5) . . . . ?
C12 N3 C14 C19 -101.1(4) . . . . ?
C11 N3 C14 C15 -121.3(4) . . . . ?
C12 N3 C14 C15 75.6(4) . . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
N3 C14 C15 C16 -177.5(3) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C14 C15 C16 C20 -178.4(3) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C20 C16 C17 C18 178.4(4) . . . . ?
C15 C16 C17 C21 178.4(4) . . . . ?
C20 C16 C17 C21 -1.4(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C21 C17 C18 C19 -179.5(4) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
N3 C14 C19 C18 176.5(3) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
Dy1 O2' C22 O2 -69.7(11) . . . . ?
Dy1 O2' C22 N4 -176.8(7) . . . . ?
Dy1 O2' C22 C6 32.5(13) . . . . ?
Dy1 O2 C22 O2' 62.7(11) . . . . ?
Dy1 O2 C22 N4 154.3(3) . . . . ?
Dy1 O2 C22 C6 -31.9(5) . . . . ?
C25' N4 C22 O2' -146.8(14) . . . . ?
C25 N4 C22 O2' -129.0(12) . . . . ?
C23 N4 C22 O2' 33.9(9) . . . . ?
C25' N4 C22 O2 174.7(11) . . . . ?
C25 N4 C22 O2 -167.5(10) . . . . ?
C23 N4 C22 O2 -4.6(6) . . . . ?
C25' N4 C22 C6 1.2(12) . . . . ?
C25 N4 C22 C6 19.0(10) . . . . ?
C23 N4 C22 C6 -178.1(3) . . . . ?
N2 C6 C22 O2' -17.0(9) . . . . ?
C7 C6 C22 O2' 169.0(8) . . . . ?
N2 C6 C22 O2 20.9(5) . . . . ?
C7 C6 C22 O2 -153.1(4) . . . . ?
N2 C6 C22 N4 -165.4(3) . . . . ?
C7 C6 C22 N4 20.6(6) . . . . ?
C22 N4 C23 C24 -85.7(4) . . . . ?
C25' N4 C23 C24 94.9(10) . . . . ?
C25 N4 C23 C24 78.5(9) . . . . ?
C22 N4 C25 C26 -111.4(15) . . . . ?
C25' N4 C25 C26 -7(6) . . . . ?
C23 N4 C25 C26 85.5(17) . . . . ?
C22 N4 C25 C30 70.4(17) . . . . ?
C25' N4 C25 C30 175(8) . . . . ?
C23 N4 C25 C30 -92.7(15) . . . . ?
C30 C25 C26 C27 -4(2) . . . . ?
N4 C25 C26 C27 178.4(11) . . . . ?
C25 C26 C27 C28 1.5(17) . . . . ?
C25 C26 C27 C31 -177.7(14) . . . . ?
C26 C27 C28 C29 2.2(15) . . . . ?
C31 C27 C28 C29 -178.5(10) . . . . ?
C26 C27 C28 C32 179.4(10) . . . . ?
C31 C27 C28 C32 -1.3(16) . . . . ?
C27 C28 C29 C30 -4.1(15) . . . . ?
C32 C28 C29 C30 178.5(8) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
N4 C25 C30 C29 179.6(10) . . . . ?
C28 C29 C30 C25 2.1(15) . . . . ?
C22 N4 C25' C30' -96.8(19) . . . . ?
C25 N4 C25' C30' 178(9) . . . . ?
C23 N4 C25' C30' 83(2) . . . . ?
C22 N4 C25' C26' 87(2) . . . . ?
C25 N4 C25' C26' 1(5) . . . . ?
C23 N4 C25' C26' -93.8(19) . . . . ?
N4 C25' C26' C27' 179.3(13) . . . . ?
C30' C25' C26' C27' 3(3) . . . . ?
C25' C26' C27' C28' 0(2) . . . . ?
C25' C26' C27' C31' 179.9(16) . . . . ?
C26' C27' C28' C29' -2.1(19) . . . . ?
C31' C27' C28' C29' 178.4(12) . . . . ?
C26' C27' C28' C32' 178.4(11) . . . . ?
C31' C27' C28' C32' -1(2) . . . . ?
C27' C28' C29' C30' 0.5(19) . . . . ?
C32' C28' C29' C30' -179.9(8) . . . . ?
C28' C29' C30' C25' 3.0(18) . . . . ?
N4 C25' C30' C29' 179.0(13) . . . . ?
C26' C25' C30' C29' -4(3) . . . . ?
O2' Dy1 N1N O2N -22.4(4) . . . . ?
O2 Dy1 N1N O2N -27.8(2) . . . . ?
O7N Dy1 N1N O2N 107.1(3) . . . . ?
O1 Dy1 N1N O2N 163.37(19) . . . . ?
O5N' Dy1 N1N O2N -85.1(4) . . . . ?
O4N Dy1 N1N O2N -115.92(19) . . . . ?
O4N' Dy1 N1N O2N -133.8(4) . . . . ?
N1 Dy1 N1N O2N 100.57(19) . . . . ?
O5N Dy1 N1N O2N -97.0(2) . . . . ?
N2 Dy1 N1N O2N 37.02(19) . . . . ?
O1N Dy1 N1N O2N -171.2(3) . . . . ?
O2' Dy1 N1N O1N 148.8(4) . . . . ?
O2 Dy1 N1N O1N 143.38(19) . . . . ?
O7N Dy1 N1N O1N -81.7(3) . . . . ?
O1 Dy1 N1N O1N -25.45(19) . . . . ?
O5N' Dy1 N1N O1N 86.1(4) . . . . ?
O4N Dy1 N1N O1N 55.3(2) . . . . ?
O4N' Dy1 N1N O1N 37.4(4) . . . . ?
N1 Dy1 N1N O1N -88.25(19) . . . . ?
O2N Dy1 N1N O1N 171.2(3) . . . . ?
O5N Dy1 N1N O1N 74.2(2) . . . . ?
N2 Dy1 N1N O1N -151.80(19) . . . . ?
O3N N1N O1N Dy1 -169.2(3) . . . . ?
O2N N1N O1N Dy1 8.3(3) . . . . ?
O2' Dy1 O1N N1N -42.1(5) . . . . ?
O2 Dy1 O1N N1N -41.7(2) . . . . ?
O7N Dy1 O1N N1N 128.2(2) . . . . ?
O1 Dy1 O1N N1N 152.4(2) . . . . ?
O5N' Dy1 O1N N1N -91.0(4) . . . . ?
O4N Dy1 O1N N1N -134.34(19) . . . . ?
O4N' Dy1 O1N N1N -142.8(4) . . . . ?
N1 Dy1 O1N N1N 82.84(19) . . . . ?
O2N Dy1 O1N N1N -4.84(17) . . . . ?
O5N Dy1 O1N N1N -97.5(2) . . . . ?
N2 Dy1 O1N N1N 30.4(2) . . . . ?
O3N N1N O2N Dy1 169.1(3) . . . . ?
O1N N1N O2N Dy1 -8.4(3) . . . . ?
O2' Dy1 O2N N1N 159.7(4) . . . . ?
O2 Dy1 O2N N1N 151.2(2) . . . . ?
O7N Dy1 O2N N1N -111.1(3) . . . . ?
O1 Dy1 O2N N1N -18.5(2) . . . . ?
O5N' Dy1 O2N N1N 92.0(4) . . . . ?
O4N Dy1 O2N N1N 83.0(2) . . . . ?
O4N' Dy1 O2N N1N 53.0(4) . . . . ?
N1 Dy1 O2N N1N -72.20(19) . . . . ?
O5N Dy1 O2N N1N 77.2(2) . . . . ?
N2 Dy1 O2N N1N -139.7(2) . . . . ?
O1N Dy1 O2N N1N 4.94(17) . . . . ?
O2' Dy1 N2N O5N' -57.5(9) . . . . ?
O2 Dy1 N2N O5N' -39.4(9) . . . . ?
O7N Dy1 N2N O5N' -143.0(9) . . . . ?
O1 Dy1 N2N O5N' 147.3(9) . . . . ?
O4N Dy1 N2N O5N' -144.2(9) . . . . ?
O4N' Dy1 N2N O5N' 152.9(11) . . . . ?
N1 Dy1 N2N O5N' 119.6(9) . . . . ?
O2N Dy1 N2N O5N' 30.4(9) . . . . ?
O5N Dy1 N2N O5N' 36.5(8) . . . . ?
N2 Dy1 N2N O5N' -42.8(9) . . . . ?
O1N Dy1 N2N O5N' 79.2(9) . . . . ?
O2' Dy1 N2N O5N -94.0(4) . . . . ?
O2 Dy1 N2N O5N -75.8(3) . . . . ?
O7N Dy1 N2N O5N -179.5(3) . . . . ?
O1 Dy1 N2N O5N 110.8(3) . . . . ?
O5N' Dy1 N2N O5N -36.5(8) . . . . ?
O4N Dy1 N2N O5N 179.3(4) . . . . ?
O4N' Dy1 N2N O5N 116.4(7) . . . . ?
N1 Dy1 N2N O5N 83.1(3) . . . . ?
O2N Dy1 N2N O5N -6.1(3) . . . . ?
N2 Dy1 N2N O5N -79.2(3) . . . . ?
O1N Dy1 N2N O5N 42.7(3) . . . . ?
O2' Dy1 N2N O4N 86.7(4) . . . . ?
O2 Dy1 N2N O4N 104.9(2) . . . . ?
O7N Dy1 N2N O4N 1.2(3) . . . . ?
O1 Dy1 N2N O4N -68.5(2) . . . . ?
O5N' Dy1 N2N O4N 144.2(9) . . . . ?
O4N' Dy1 N2N O4N -62.9(7) . . . . ?
N1 Dy1 N2N O4N -96.2(3) . . . . ?
O2N Dy1 N2N O4N 174.6(2) . . . . ?
O5N Dy1 N2N O4N -179.3(4) . . . . ?
N2 Dy1 N2N O4N 101.5(2) . . . . ?
O1N Dy1 N2N O4N -136.6(2) . . . . ?
O2' Dy1 N2N O4N' 149.6(8) . . . . ?
O2 Dy1 N2N O4N' 167.8(7) . . . . ?
O7N Dy1 N2N O4N' 64.1(7) . . . . ?
O1 Dy1 N2N O4N' -5.6(7) . . . . ?
O5N' Dy1 N2N O4N' -152.9(11) . . . . ?
O4N Dy1 N2N O4N' 62.9(7) . . . . ?
N1 Dy1 N2N O4N' -33.3(7) . . . . ?
O2N Dy1 N2N O4N' -122.5(7) . . . . ?
O5N Dy1 N2N O4N' -116.4(7) . . . . ?
N2 Dy1 N2N O4N' 164.4(7) . . . . ?
O1N Dy1 N2N O4N' -73.7(7) . . . . ?
O5N' N2N O4N Dy1 30.3(8) . . . . ?
O6N N2N O4N Dy1 177.5(3) . . . . ?
O5N N2N O4N Dy1 -0.7(4) . . . . ?
O4N' N2N O4N Dy1 -73.4(7) . . . . ?
O2' Dy1 O4N N2N -88.4(4) . . . . ?
O2 Dy1 O4N N2N -70.8(2) . . . . ?
O7N Dy1 O4N N2N -178.8(2) . . . . ?
O1 Dy1 O4N N2N 109.9(2) . . . . ?
O5N' Dy1 O4N N2N -18.8(5) . . . . ?
O4N' Dy1 O4N N2N 63.8(7) . . . . ?
N1 Dy1 O4N N2N 128.3(2) . . . . ?
O2N Dy1 O4N N2N -6.9(3) . . . . ?
O5N Dy1 O4N N2N 0.4(2) . . . . ?
N2 Dy1 O4N N2N -112.2(2) . . . . ?
O1N Dy1 O4N N2N 45.8(2) . . . . ?
O5N' N2N O5N Dy1 -75.3(14) . . . . ?
O6N N2N O5N Dy1 -177.5(3) . . . . ?
O4N N2N O5N Dy1 0.7(4) . . . . ?
O4N' N2N O5N Dy1 50.0(6) . . . . ?
O2' Dy1 O5N N2N 82.2(4) . . . . ?
O2 Dy1 O5N N2N 97.1(3) . . . . ?
O7N Dy1 O5N N2N 0.7(4) . . . . ?
O1 Dy1 O5N N2N -71.4(3) . . . . ?
O5N' Dy1 O5N N2N 71.8(14) . . . . ?
O4N Dy1 O5N N2N -0.4(2) . . . . ?
O4N' Dy1 O5N N2N -36.9(5) . . . . ?
N1 Dy1 O5N N2N -133.2(2) . . . . ?
O2N Dy1 O5N N2N 174.0(3) . . . . ?
N2 Dy1 O5N N2N 125.8(2) . . . . ?
O1N Dy1 O5N N2N -133.7(3) . . . . ?
O5N' N2N O4N' Dy1 -23.9(10) . . . . ?
O6N N2N O4N' Dy1 177.6(4) . . . . ?
O5N N2N O4N' Dy1 -50.3(4) . . . . ?
O4N N2N O4N' Dy1 70.6(5) . . . . ?
O2' Dy1 O4N' N2N -31.0(8) . . . . ?
O2 Dy1 O4N' N2N -12.3(7) . . . . ?
O7N Dy1 O4N' N2N -121.8(6) . . . . ?
O1 Dy1 O4N' N2N 173.7(8) . . . . ?
O5N' Dy1 O4N' N2N 14.1(6) . . . . ?
O4N Dy1 O4N' N2N -59.3(6) . . . . ?
N1 Dy1 O4N' N2N 161.7(4) . . . . ?
O2N Dy1 O4N' N2N 67.3(7) . . . . ?
O5N Dy1 O4N' N2N 32.5(4) . . . . ?
N2 Dy1 O4N' N2N -47.5(18) . . . . ?
O1N Dy1 O4N' N2N 103.3(6) . . . . ?
O6N N2N O5N' Dy1 -177.1(4) . . . . ?
O5N N2N O5N' Dy1 84.7(13) . . . . ?
O4N N2N O5N' Dy1 -30.6(7) . . . . ?
O4N' N2N O5N' Dy1 24.5(10) . . . . ?
O2' Dy1 O5N' N2N 116.2(9) . . . . ?
O2 Dy1 O5N' N2N 133.6(10) . . . . ?
O7N Dy1 O5N' N2N 46.4(11) . . . . ?
O1 Dy1 O5N' N2N -35.5(9) . . . . ?
O4N Dy1 O5N' N2N 20.6(6) . . . . ?
O4N' Dy1 O5N' N2N -16.1(7) . . . . ?
N1 Dy1 O5N' N2N -112.5(9) . . . . ?
O2N Dy1 O5N' N2N -150.4(9) . . . . ?
O5N Dy1 O5N' N2N -74.9(14) . . . . ?
N2 Dy1 O5N' N2N 150.4(6) . . . . ?
O1N Dy1 O5N' N2N -98.8(8) . . . . ?
O8N N3N O7N Dy1 1.8(8) . . . . ?
O9N N3N O7N Dy1 -177.4(5) . . . . ?
O2' Dy1 O7N N3N -6.2(6) . . . . ?
O2 Dy1 O7N N3N -8.8(5) . . . . ?
O1 Dy1 O7N N3N 156.8(5) . . . . ?
O5N' Dy1 O7N N3N 54.2(7) . . . . ?
O4N Dy1 O7N N3N 73.5(5) . . . . ?
O4N' Dy1 O7N N3N 98.3(6) . . . . ?
N1 Dy1 O7N N3N -135.0(5) . . . . ?
O2N Dy1 O7N N3N -95.8(5) . . . . ?
O5N Dy1 O7N N3N 72.6(6) . . . . ?
N2 Dy1 O7N N3N -69.0(5) . . . . ?
O1N Dy1 O7N N3N -179.4(4) . . . . ?
O7N N3N O8N Dy1 -1.4(7) . . . . ?
O9N N3N O8N Dy1 177.9(5) . . . . ?
O2' Dy1 O8N N3N 173.3(6) . . . . ?
O2 Dy1 O8N N3N 172.4(4) . . . . ?
O7N Dy1 O8N N3N 0.8(4) . . . . ?
O1 Dy1 O8N N3N -22.0(4) . . . . ?
O5N' Dy1 O8N N3N -139.0(5) . . . . ?
O4N Dy1 O8N N3N -95.3(4) . . . . ?
O4N' Dy1 O8N N3N -87.2(5) . . . . ?
N1 Dy1 O8N N3N 47.7(4) . . . . ?
O2N Dy1 O8N N3N 134.6(3) . . . . ?
O5N Dy1 O8N N3N -132.8(4) . . . . ?
N2 Dy1 O8N N3N 99.6(4) . . . . ?
O9N' N3N' O7N' Dy1 -178.6(18) . . . . ?
O8N' N3N' O7N' Dy1 7(2) . . . . ?
O2' Dy1 O7N' N3N' 85.0(12) . . . . ?
O2 Dy1 O7N' N3N' 94.2(11) . . . . ?
O7N Dy1 O7N' N3N' -24.2(11) . . . . ?
O1 Dy1 O7N' N3N' -94.9(11) . . . . ?
O5N' Dy1 O7N' N3N' 152.7(12) . . . . ?
O4N Dy1 O7N' N3N' 178.1(13) . . . . ?
O4N' Dy1 O7N' N3N' -159.3(13) . . . . ?
N1 Dy1 O7N' N3N' -38.4(12) . . . . ?
O2N Dy1 O7N' N3N' 97.8(14) . . . . ?
O5N Dy1 O7N' N3N' 166.0(11) . . . . ?
N2 Dy1 O7N' N3N' 30.5(12) . . . . ?
O1N Dy1 O7N' N3N' -131.6(11) . . . . ?
O9N' N3N' O8N' Dy1 179(2) . . . . ?
O7N' N3N' O8N' Dy1 -7(2) . . . . ?
O2' Dy1 O8N' N3N' -73.7(13) . . . . ?
O2 Dy1 O8N' N3N' -79.6(13) . . . . ?
O7N Dy1 O8N' N3N' 61.6(18) . . . . ?
O1 Dy1 O8N' N3N' 86.5(13) . . . . ?
O5N' Dy1 O8N' N3N' -27.7(16) . . . . ?
O4N Dy1 O8N' N3N' 5.3(13) . . . . ?
O4N' Dy1 O8N' N3N' 27.5(14) . . . . ?
N1 Dy1 O8N' N3N' 152.0(14) . . . . ?
O2N Dy1 O8N' N3N' -152.8(12) . . . . ?
O5N Dy1 O8N' N3N' -12.6(17) . . . . ?
N2 Dy1 O8N' N3N' -139.4(14) . . . . ?
O1N Dy1 O8N' N3N' 127.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.080



