# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_sbj161014_0m
_database_code_depnum_ccdc_archive 'CCDC 1459327'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H70 Gd2 N18 O25'
_chemical_formula_weight         2118.14

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3

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

_cell_length_a                   19.109(2)
_cell_length_b                   19.109(2)
_cell_length_c                   8.6482(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2734.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6310
_cell_measurement_theta_min      2.4615
_cell_measurement_theta_max      31.65

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.0741 before correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            40923
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         31.98
_reflns_number_total             11426
_reflns_number_gt                10241
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 
 The hydrogen atoms for water molecules could not be located 
 in the data and therefore have not been included in the refinement. 
 This has led to a difference in calculated and reported formula 
 and consequent alerts in the cif check.
;

_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)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.371(16)
_refine_ls_number_reflns         11426
_refine_ls_number_parameters     390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Gd1 Gd 0.0000 0.0000 0.329989(16) 0.02378(9) Uani 1 3 d S . .
Gd2 Gd 0.6667 0.3333 -0.259329(17) 0.02426(9) Uani 1 3 d S . .
O1B O 0.0493(2) -0.0565(2) 0.1584(5) 0.0350(9) Uani 1 1 d . . .
O1A O 0.6101(2) 0.2283(2) -0.0810(5) 0.0367(9) Uani 1 1 d . . .
N3A N 0.2070(2) 0.0556(2) 0.2800(5) 0.0285(9) Uani 1 1 d . . .
H3AA H 0.1941 0.0113 0.2323 0.034 Uiso 1 1 calc R . .
N2A N 0.1557(2) 0.0690(2) 0.3538(5) 0.0250(8) Uani 1 1 d . . .
N1A N 0.0786(3) 0.1206(3) 0.5408(5) 0.0326(10) Uani 1 1 d . . .
C12B C 0.0113(3) -0.1787(3) 0.0318(7) 0.0317(11) Uani 1 1 d . . .
C12A C 0.4874(3) 0.1458(3) 0.0468(7) 0.0309(11) Uani 1 1 d . . .
C9A C 0.3540(3) 0.1273(3) 0.2052(5) 0.0287(10) Uani 1 1 d . . .
O2A O 0.5720(2) 0.0989(3) -0.0606(6) 0.0516(12) Uani 1 1 d . . .
C6A C 0.1968(3) 0.1400(3) 0.4201(6) 0.0266(10) Uani 1 1 d . . .
C15B C 0.0700(3) -0.1058(3) 0.1129(7) 0.0335(12) Uani 1 1 d . . .
C8A C 0.2825(3) 0.1190(3) 0.2867(6) 0.0289(11) Uani 1 1 d . . .
C15A C 0.5610(3) 0.1563(3) -0.0436(6) 0.0317(12) Uani 1 1 d . . .
C5A C 0.1537(3) 0.1704(3) 0.5179(6) 0.0296(10) Uani 1 1 d . . .
C10A C 0.4240(3) 0.2003(3) 0.1937(6) 0.0320(11) Uani 1 1 d . . .
H10A H 0.4261 0.2455 0.2386 0.038 Uiso 1 1 calc R . .
C11A C 0.4879(3) 0.2088(3) 0.1220(8) 0.0353(12) Uani 1 1 d . . .
H11A H 0.5349 0.2589 0.1223 0.042 Uiso 1 1 calc R . .
C11B C -0.0537(3) -0.1767(3) -0.0393(7) 0.0335(12) Uani 1 1 d . . .
H11B H -0.0600 -0.1317 -0.0295 0.040 Uiso 1 1 calc R . .
C13A C 0.4201(3) 0.0702(3) 0.0517(7) 0.0363(12) Uani 1 1 d . . .
H13A H 0.4208 0.0267 0.0047 0.044 Uiso 1 1 calc R . .
C13B C 0.0135(4) -0.2514(3) 0.0204(8) 0.0442(14) Uani 1 1 d . . .
H13B H 0.0547 -0.2553 0.0697 0.053 Uiso 1 1 calc R . .
C14A C 0.3495(3) 0.0585(3) 0.1290(7) 0.0373(13) Uani 1 1 d . . .
H14A H 0.3023 0.0085 0.1301 0.045 Uiso 1 1 calc R . .
C1A C 0.0395(3) 0.1429(4) 0.6442(6) 0.0387(13) Uani 1 1 d . . .
H1AA H -0.0146 0.1072 0.6669 0.046 Uiso 1 1 calc R . .
C7A C 0.2800(3) 0.1781(3) 0.3830(6) 0.0306(11) Uani 1 1 d . . .
C2A C 0.0775(4) 0.2157(5) 0.7143(9) 0.060(2) Uani 1 1 d . . .
H2AA H 0.0500 0.2297 0.7852 0.072 Uiso 1 1 calc R . .
C4A C 0.1964(4) 0.2489(4) 0.5838(9) 0.0490(15) Uani 1 1 d . . .
H4AA H 0.2501 0.2843 0.5586 0.059 Uiso 1 1 calc R . .
C3A C 0.1577(4) 0.2695(4) 0.6806(10) 0.0592(18) Uani 1 1 d . . .
H3AB H 0.1839 0.3202 0.7268 0.071 Uiso 1 1 calc R . .
O2B O 0.1382(3) -0.0966(3) 0.1462(6) 0.0535(12) Uani 1 1 d . . .
C10B C -0.1107(3) -0.2462(3) -0.1283(7) 0.0390(13) Uani 1 1 d . . .
H10B H -0.1516 -0.2442 -0.1830 0.047 Uiso 1 1 calc R . .
C14B C -0.0423(4) -0.3147(3) -0.0596(8) 0.0430(14) Uani 1 1 d . . .
H14B H -0.0375 -0.3607 -0.0651 0.052 Uiso 1 1 calc R . .
C9B C -0.1050(3) -0.3156(3) -0.1330(6) 0.0314(11) Uani 1 1 d . . .
C8B C -0.1698(3) -0.3827(3) -0.2166(7) 0.0311(11) Uani 1 1 d . . .
C7B C -0.2291(4) -0.3883(3) -0.3041(7) 0.0363(12) Uani 1 1 d . . .
H7BA H -0.2373 -0.3458 -0.3305 0.044 Uiso 1 1 calc R . .
N3B N -0.1818(3) -0.4582(2) -0.2035(6) 0.0307(10) Uani 1 1 d . . .
H3BA H -0.1523 -0.4707 -0.1479 0.037 Uiso 1 1 calc R . .
C6B C -0.2770(3) -0.4679(3) -0.3500(7) 0.0329(12) Uani 1 1 d . . .
N2B N -0.2469(3) -0.5129(2) -0.2898(6) 0.0327(10) Uani 1 1 d . . .
N1B N -0.3759(3) -0.5907(2) -0.4722(6) 0.0338(10) Uani 1 1 d . . .
C5B C -0.3457(3) -0.5081(3) -0.4489(7) 0.0318(11) Uani 1 1 d . . .
C4B C -0.3796(3) -0.4694(3) -0.5203(7) 0.0401(12) Uani 1 1 d . . .
H4BA H -0.3588 -0.4144 -0.5035 0.048 Uiso 1 1 calc R . .
C3B C -0.4467(4) -0.5119(4) -0.6209(8) 0.0495(15) Uani 1 1 d . . .
H3BB H -0.4701 -0.4854 -0.6700 0.059 Uiso 1 1 calc R . .
C1B C -0.4374(4) -0.6282(4) -0.5655(8) 0.0467(16) Uani 1 1 d . . .
H1BB H -0.4573 -0.6831 -0.5814 0.056 Uiso 1 1 calc R . .
C2B C -0.4759(4) -0.5924(3) -0.6439(8) 0.0466(16) Uani 1 1 d . . .
H2BB H -0.5196 -0.6224 -0.7089 0.056 Uiso 1 1 calc R . .
O4W O 0.3333 0.6667 0.905(4) 0.424(18) Uiso 1 3 d S . .
O2W O 0.1254(14) -0.3453(15) -0.394(3) 0.521(15) Uiso 1 1 d . . .
O1W O 0.0890(11) -0.5738(11) -0.282(2) 0.407(9) Uiso 1 1 d . . .
O7W O -0.5674(4) -0.5129(4) -0.9336(12) 0.199(4) Uani 1 1 d . . .
O6W O 0.2154(11) -0.1881(11) 0.279(2) 0.372(8) Uiso 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
Gd1 O1B 2.295(4) . ?
Gd1 O1B 2.295(4) 3 ?
Gd1 O1B 2.295(4) 2 ?
Gd1 N2A 2.590(4) . ?
Gd1 N2A 2.590(4) 3 ?
Gd1 N2A 2.590(4) 2 ?
Gd1 N1A 2.725(5) . ?
Gd1 N1A 2.725(5) 3 ?
Gd1 N1A 2.725(5) 2 ?
Gd2 O1A 2.325(4) 3_665 ?
Gd2 O1A 2.325(4) . ?
Gd2 O1A 2.325(4) 2_655 ?
Gd2 N2B 2.564(4) 3_655 ?
Gd2 N2B 2.564(4) 1_665 ?
Gd2 N2B 2.564(4) 2 ?
Gd2 N1B 2.708(5) 2 ?
Gd2 N1B 2.708(5) 3_655 ?
Gd2 N1B 2.708(5) 1_665 ?
O1B C15B 1.255(6) . ?
O1A C15A 1.260(6) . ?
N3A N2A 1.297(6) . ?
N3A C8A 1.344(6) . ?
N3A H3AA 0.8600 . ?
N2A C6A 1.312(6) . ?
N1A C5A 1.281(7) . ?
N1A C1A 1.364(6) . ?
C12B C11B 1.404(7) . ?
C12B C13B 1.415(7) . ?
C12B C15B 1.458(8) . ?
C12A C11A 1.363(8) . ?
C12A C13A 1.373(7) . ?
C12A C15A 1.533(6) . ?
C9A C10A 1.371(6) . ?
C9A C14A 1.433(6) . ?
C9A C8A 1.474(6) . ?
O2A C15A 1.223(6) . ?
C6A C7A 1.415(6) . ?
C6A C5A 1.485(7) . ?
C15B O2B 1.259(6) . ?
C8A C7A 1.423(6) . ?
C5A C4A 1.420(7) . ?
C10A C11A 1.305(7) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
C11B C10B 1.447(7) . ?
C11B H11B 0.9300 . ?
C13A C14A 1.421(7) . ?
C13A H13A 0.9300 . ?
C13B C14B 1.337(8) . ?
C13B H13B 0.9300 . ?
C14A H14A 0.9300 . ?
C1A C2A 1.349(9) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.384(9) . ?
C2A H2AA 0.9300 . ?
C4A C3A 1.301(9) . ?
C4A H4AA 0.9300 . ?
C3A H3AB 0.9300 . ?
C10B C9B 1.385(7) . ?
C10B H10B 0.9300 . ?
C14B C9B 1.348(7) . ?
C14B H14B 0.9300 . ?
C9B C8B 1.454(7) . ?
C8B C7B 1.321(8) . ?
C8B N3B 1.349(6) . ?
C7B C6B 1.385(7) . ?
C7B H7BA 0.9300 . ?
N3B N2B 1.377(6) . ?
N3B H3BA 0.8600 . ?
C6B N2B 1.355(6) . ?
C6B C5B 1.426(8) . ?
N2B Gd2 2.564(4) 1_445 ?
N1B C1B 1.305(8) . ?
N1B C5B 1.399(6) . ?
N1B Gd2 2.708(5) 1_445 ?
C5B C4B 1.352(8) . ?
C4B C3B 1.420(8) . ?
C4B H4BA 0.9300 . ?
C3B C2B 1.364(8) . ?
C3B H3BB 0.9300 . ?
C1B C2B 1.405(8) . ?
C1B H1BB 0.9300 . ?
C2B H2BB 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Gd1 O1B 82.71(16) . 3 ?
O1B Gd1 O1B 82.71(16) . 2 ?
O1B Gd1 O1B 82.71(16) 3 2 ?
O1B Gd1 N2A 69.75(13) . . ?
O1B Gd1 N2A 144.26(15) 3 . ?
O1B Gd1 N2A 71.85(14) 2 . ?
O1B Gd1 N2A 71.85(14) . 3 ?
O1B Gd1 N2A 69.75(13) 3 3 ?
O1B Gd1 N2A 144.26(15) 2 3 ?
N2A Gd1 N2A 119.38(3) . 3 ?
O1B Gd1 N2A 144.26(15) . 2 ?
O1B Gd1 N2A 71.85(14) 3 2 ?
O1B Gd1 N2A 69.75(13) 2 2 ?
N2A Gd1 N2A 119.38(3) . 2 ?
N2A Gd1 N2A 119.38(3) 3 2 ?
O1B Gd1 N1A 130.37(12) . . ?
O1B Gd1 N1A 141.18(12) 3 . ?
O1B Gd1 N1A 82.55(14) 2 . ?
N2A Gd1 N1A 60.62(12) . . ?
N2A Gd1 N1A 133.12(14) 3 . ?
N2A Gd1 N1A 69.37(12) 2 . ?
O1B Gd1 N1A 82.55(14) . 3 ?
O1B Gd1 N1A 130.37(12) 3 3 ?
O1B Gd1 N1A 141.18(12) 2 3 ?
N2A Gd1 N1A 69.38(12) . 3 ?
N2A Gd1 N1A 60.62(12) 3 3 ?
N2A Gd1 N1A 133.12(14) 2 3 ?
N1A Gd1 N1A 80.14(16) . 3 ?
O1B Gd1 N1A 141.18(12) . 2 ?
O1B Gd1 N1A 82.55(14) 3 2 ?
O1B Gd1 N1A 130.37(12) 2 2 ?
N2A Gd1 N1A 133.12(14) . 2 ?
N2A Gd1 N1A 69.38(12) 3 2 ?
N2A Gd1 N1A 60.62(12) 2 2 ?
N1A Gd1 N1A 80.14(16) . 2 ?
N1A Gd1 N1A 80.14(16) 3 2 ?
O1A Gd2 O1A 80.80(17) 3_665 . ?
O1A Gd2 O1A 80.80(17) 3_665 2_655 ?
O1A Gd2 O1A 80.80(17) . 2_655 ?
O1A Gd2 N2B 144.31(17) 3_665 3_655 ?
O1A Gd2 N2B 71.23(14) . 3_655 ?
O1A Gd2 N2B 73.36(15) 2_655 3_655 ?
O1A Gd2 N2B 73.36(15) 3_665 1_665 ?
O1A Gd2 N2B 144.31(17) . 1_665 ?
O1A Gd2 N2B 71.24(14) 2_655 1_665 ?
N2B Gd2 N2B 118.96(4) 3_655 1_665 ?
O1A Gd2 N2B 71.23(14) 3_665 2 ?
O1A Gd2 N2B 73.36(15) . 2 ?
O1A Gd2 N2B 144.32(17) 2_655 2 ?
N2B Gd2 N2B 118.96(4) 3_655 2 ?
N2B Gd2 N2B 118.96(4) 1_665 2 ?
O1A Gd2 N1B 131.90(12) 3_665 2 ?
O1A Gd2 N1B 84.60(15) . 2 ?
O1A Gd2 N1B 141.17(13) 2_655 2 ?
N2B Gd2 N1B 67.89(15) 3_655 2 ?
N2B Gd2 N1B 131.05(15) 1_665 2 ?
N2B Gd2 N1B 60.68(14) 2 2 ?
O1A Gd2 N1B 141.17(13) 3_665 3_655 ?
O1A Gd2 N1B 131.90(12) . 3_655 ?
O1A Gd2 N1B 84.60(15) 2_655 3_655 ?
N2B Gd2 N1B 60.68(14) 3_655 3_655 ?
N2B Gd2 N1B 67.89(15) 1_665 3_655 ?
N2B Gd2 N1B 131.05(15) 2 3_655 ?
N1B Gd2 N1B 78.85(16) 2 3_655 ?
O1A Gd2 N1B 84.60(15) 3_665 1_665 ?
O1A Gd2 N1B 141.17(13) . 1_665 ?
O1A Gd2 N1B 131.90(12) 2_655 1_665 ?
N2B Gd2 N1B 131.05(15) 3_655 1_665 ?
N2B Gd2 N1B 60.68(14) 1_665 1_665 ?
N2B Gd2 N1B 67.89(15) 2 1_665 ?
N1B Gd2 N1B 78.85(16) 2 1_665 ?
N1B Gd2 N1B 78.85(16) 3_655 1_665 ?
C15B O1B Gd1 156.1(4) . . ?
C15A O1A Gd2 152.1(4) . . ?
N2A N3A C8A 112.2(4) . . ?
N2A N3A H3AA 123.9 . . ?
C8A N3A H3AA 123.9 . . ?
N3A N2A C6A 107.4(4) . . ?
N3A N2A Gd1 130.5(3) . . ?
C6A N2A Gd1 120.2(3) . . ?
C5A N1A C1A 117.1(5) . . ?
C5A N1A Gd1 117.6(3) . . ?
C1A N1A Gd1 123.2(4) . . ?
C11B C12B C13B 117.2(5) . . ?
C11B C12B C15B 117.0(4) . . ?
C13B C12B C15B 125.8(5) . . ?
C11A C12A C13A 120.3(4) . . ?
C11A C12A C15A 121.8(4) . . ?
C13A C12A C15A 117.9(5) . . ?
C10A C9A C14A 118.7(4) . . ?
C10A C9A C8A 121.7(4) . . ?
C14A C9A C8A 119.5(4) . . ?
N2A C6A C7A 111.7(4) . . ?
N2A C6A C5A 119.4(4) . . ?
C7A C6A C5A 128.9(4) . . ?
O1B C15B O2B 121.2(5) . . ?
O1B C15B C12B 119.2(5) . . ?
O2B C15B C12B 119.5(5) . . ?
N3A C8A C7A 107.0(4) . . ?
N3A C8A C9A 126.7(4) . . ?
C7A C8A C9A 126.3(4) . . ?
O2A C15A O1A 125.4(4) . . ?
O2A C15A C12A 120.1(4) . . ?
O1A C15A C12A 114.1(5) . . ?
N1A C5A C4A 124.1(5) . . ?
N1A C5A C6A 115.6(4) . . ?
C4A C5A C6A 120.2(5) . . ?
C11A C10A C9A 122.5(5) . . ?
C11A C10A H10A 118.8 . . ?
C9A C10A H10A 118.8 . . ?
C10A C11A C12A 121.5(4) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A H11A 119.2 . . ?
C12B C11B C10B 118.6(5) . . ?
C12B C11B H11B 120.7 . . ?
C10B C11B H11B 120.7 . . ?
C12A C13A C14A 119.7(4) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
C14B C13B C12B 121.4(5) . . ?
C14B C13B H13B 119.3 . . ?
C12B C13B H13B 119.3 . . ?
C13A C14A C9A 117.1(5) . . ?
C13A C14A H14A 121.5 . . ?
C9A C14A H14A 121.5 . . ?
C2A C1A N1A 121.3(6) . . ?
C2A C1A H1AA 119.3 . . ?
N1A C1A H1AA 119.3 . . ?
C6A C7A C8A 101.6(4) . . ?
C1A C2A C3A 119.8(6) . . ?
C1A C2A H2AA 120.1 . . ?
C3A C2A H2AA 120.1 . . ?
C3A C4A C5A 117.7(6) . . ?
C3A C4A H4AA 121.1 . . ?
C5A C4A H4AA 121.1 . . ?
C4A C3A C2A 119.7(6) . . ?
C4A C3A H3AB 120.1 . . ?
C2A C3A H3AB 120.1 . . ?
C9B C10B C11B 120.7(5) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C13B C14B C9B 123.9(5) . . ?
C13B C14B H14B 118.1 . . ?
C9B C14B H14B 118.1 . . ?
C14B C9B C10B 118.0(5) . . ?
C14B C9B C8B 127.3(5) . . ?
C10B C9B C8B 114.7(5) . . ?
C7B C8B N3B 106.3(5) . . ?
C7B C8B C9B 132.4(4) . . ?
N3B C8B C9B 121.0(5) . . ?
C8B C7B C6B 108.8(4) . . ?
C8B C7B H7BA 125.6 . . ?
C6B C7B H7BA 125.6 . . ?
C8B N3B N2B 111.9(4) . . ?
C8B N3B H3BA 124.1 . . ?
N2B N3B H3BA 124.1 . . ?
N2B C6B C7B 109.3(5) . . ?
N2B C6B C5B 117.2(5) . . ?
C7B C6B C5B 133.5(5) . . ?
C6B N2B N3B 103.6(4) . . ?
C6B N2B Gd2 122.1(3) . 1_445 ?
N3B N2B Gd2 129.3(3) . 1_445 ?
C1B N1B C5B 117.3(5) . . ?
C1B N1B Gd2 123.7(4) . 1_445 ?
C5B N1B Gd2 116.2(4) . 1_445 ?
C4B C5B N1B 120.8(5) . . ?
C4B C5B C6B 122.9(5) . . ?
N1B C5B C6B 116.3(5) . . ?
C5B C4B C3B 120.6(5) . . ?
C5B C4B H4BA 119.7 . . ?
C3B C4B H4BA 119.7 . . ?
C2B C3B C4B 118.5(5) . . ?
C2B C3B H3BB 120.7 . . ?
C4B C3B H3BB 120.7 . . ?
N1B C1B C2B 125.3(5) . . ?
N1B C1B H1BB 117.3 . . ?
C2B C1B H1BB 117.3 . . ?
C3B C2B C1B 117.5(6) . . ?
C3B C2B H2BB 121.3 . . ?
C1B C2B H2BB 121.3 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        31.98
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_sbj171214_0m
_database_code_depnum_ccdc_archive 'CCDC 1459328'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H90 Dy2 N18 O28'
_chemical_formula_weight         2196.79

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      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   19.1877(19)
_cell_length_b                   19.1877(19)
_cell_length_c                   8.5095(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2713.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2375
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      32.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.0936 before correction'

_exptl_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-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            42867
_diffrn_reflns_av_unetI/netI     0.1823
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         32.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11728
_reflns_number_gt                6685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.797
_reflns_Friedel_fraction_full    0.979

_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.
 The hydrogen atoms for water molecules could not be located 
 in the data and therefore have not been included in the refinement. 
 This has led to a difference in calculated and reported formula 
 and consequent alerts in the cif check.
;

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.48(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11728
_refine_ls_number_parameters     348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.3333 0.6667 0.87424(9) 0.0172(5) Uani 1 3 d S T P . .
Dy2 Dy 0.6667 1.3333 1.47243(9) 0.0176(5) Uani 1 3 d S T P . .
O1A O 0.5616(10) 1.2757(10) 1.2977(19) 0.023(4) Uani 1 1 d . . . . .
O1 O 0.4361(10) 0.7221(10) 1.056(2) 0.021(4) Uani 1 1 d . . . . .
N2A N 0.3996(11) 0.8159(11) 0.849(2) 0.016(4) Uani 1 1 d . . . . .
N3A N 0.3874(12) 0.8738(12) 0.933(2) 0.021(5) Uani 1 1 d . . . . .
N2 N 0.5964(13) 1.1758(12) 1.495(2) 0.021(4) Uani 1 1 d . . . . .
N3 N 0.6099(10) 1.1287(11) 1.419(2) 0.018(4) Uani 1 1 d . . . . .
H3A H 0.6543 1.1434 1.3705 0.021 Uiso 1 1 calc R U . . .
O2A O 0.4356(9) 1.2389(10) 1.2843(18) 0.021(3) Uani 1 1 d . . . . .
O2 O 0.5719(11) 0.7665(11) 1.066(2) 0.038(5) Uani 1 1 d . . . . .
C12A C 0.4781(10) 1.1546(9) 1.1669(18) 0.017(5) Uiso 1 1 d . . . . .
C9A C 0.4603(11) 1.0193(11) 0.999(2) 0.024(5) Uani 1 1 d . . . . .
C9 C 0.5447(9) 0.9832(7) 1.3378(17) 0.017(5) Uani 1 1 d G . . . .
C10 C 0.4691(8) 0.9144(9) 1.3345(18) 0.030(7) Uani 1 1 d G . . . .
H10A H 0.4262 0.9136 1.3870 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4577(7) 0.8468(7) 1.253(2) 0.021(6) Uiso 1 1 d G . . . .
H11B H 0.4072 0.8007 1.2506 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5219(9) 0.8479(7) 1.1745(18) 0.025(6) Uani 1 1 d G . . . .
C13 C 0.5974(8) 0.9168(9) 1.1777(17) 0.025(6) Uani 1 1 d G . . . .
H13A H 0.6403 0.9175 1.1253 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6088(7) 0.9844(7) 1.2594(17) 0.023(5) Uani 1 1 d G . . . .
H14A H 0.664(7) 1.035(6) 1.262(3) 0.027 Uiso 1 1 d R U . . .
C6 C 0.5261(15) 1.1345(15) 1.564(3) 0.017(5) Uiso 1 1 d . . . . .
C10A C 0.5335(9) 1.0903(10) 1.0071(18) 0.016(5) Uani 1 1 d . . . . .
H10B H 0.5775 1.0935 0.9545 0.019 Uiso 1 1 calc R U . . .
C6A C 0.4749(15) 0.8612(14) 0.790(3) 0.018(5) Uani 1 1 d . . . . .
C15 C 0.5083(14) 0.7729(14) 1.090(2) 0.016(5) Uiso 1 1 d . . . . .
C8 C 0.5495(14) 1.0539(15) 1.421(3) 0.024(6) Uani 1 1 d . . . . .
C8A C 0.4547(13) 0.9507(12) 0.913(2) 0.018(5) Uani 1 1 d . . . . .
C15A C 0.4906(17) 1.2267(16) 1.253(3) 0.031(7) Uani 1 1 d . . . . .
C11A C 0.5434(9) 1.1565(10) 1.090(2) 0.025(6) Uani 1 1 d . . . . .
H11A H 0.5939 1.2026 1.0955 0.031 Uiso 1 1 calc R U . . .
C14A C 0.3955(10) 1.0170(10) 1.075(2) 0.026(6) Uani 1 1 d . . . . .
H14C H 0.3456 0.9700 1.0727 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4925(17) 1.0554(15) 1.517(3) 0.037(6) Uani 1 1 d . . . . .
H7A H 0.4424 1.0125 1.5441 0.044 Uiso 1 1 calc R U . . .
C13A C 0.4036(11) 1.0829(12) 1.155(2) 0.030(6) Uani 1 1 d . . . . .
H13B H 0.3586 1.0801 1.2029 0.036 Uiso 1 1 calc R U . . .
C7A C 0.5101(11) 0.9437(11) 0.8244(19) 0.009(3) Uani 1 1 d . . . . .
H7AA H 0.5606 0.9847 0.7933 0.011 Uiso 1 1 calc R U . . .
O2W O 0.7170(6) 0.8181(7) 1.2088(14) 0.053(3) Uani 1 1 d . . . . .
O3W O 0.1936(13) 0.0259(13) 0.013(3) 0.147(8) Uiso 1 1 d . . . . .
O1W O 0.278(3) 1.156(3) 1.240(5) 0.32(2) Uiso 1 1 d . . . . .
O6W O 0.0000 0.0000 0.044(8) 0.28(3) Uiso 1 3 d S . P . .
O4W O 0.7531(14) 1.0067(15) 1.860(3) 0.163(9) Uiso 1 1 d . . . . .
O5W O 0.7828(17) 0.7973(17) 1.727(4) 0.197(11) Uiso 1 1 d . . . . .
N1 N 0.5465(13) 1.2563(13) 1.683(2) 0.025(5) Uani 1 1 d . . . . .
C1 C 0.5260(16) 1.2989(15) 1.786(3) 0.028(6) Uani 1 1 d . . . . .
H1A H 0.5615 1.3535 1.8017 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4933(16) 1.1793(16) 1.657(3) 0.022(6) Uiso 1 1 d . . . . .
C4 C 0.4197(15) 1.1410(16) 1.727(3) 0.025(6) Uani 1 1 d . . . . .
H4A H 0.3838 1.0872 1.7051 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4531(15) 1.2615(14) 1.866(3) 0.026(5) Uani 1 1 d . . . . .
H2A H 0.4408 1.2891 1.9406 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3990(15) 1.1815(16) 1.830(4) 0.039(8) Uani 1 1 d . . . . .
H3B H 0.3484 1.1558 1.8765 0.046 Uiso 1 1 calc R U . . .
N1A N 0.4496(12) 0.7410(11) 0.661(2) 0.018(4) Uani 1 1 d . . . . .
C1A C 0.4760(14) 0.7064(15) 0.564(3) 0.022(5) Uani 1 1 d . . . . .
H1AA H 0.4409 0.6525 0.5408 0.026 Uiso 1 1 calc R U . . .
C5A C 0.5021(13) 0.8211(14) 0.682(3) 0.016(5) Uani 1 1 d . . . . .
C4A C 0.5794(15) 0.8637(15) 0.614(3) 0.026(6) Uani 1 1 d . . . . .
H4AA H 0.6136 0.9179 0.6360 0.032 Uiso 1 1 calc R U . . .
C2A C 0.5498(16) 0.7411(16) 0.492(3) 0.040(7) Uani 1 1 d . . . . .
H2AA H 0.5642 0.7106 0.4292 0.047 Uiso 1 1 calc R U . . .
C3A C 0.6024(16) 0.8219(16) 0.515(3) 0.030(6) Uiso 1 1 d . . . . .
H3AB H 0.6521 0.8476 0.4649 0.036 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
Dy1 O1 2.305(16) . ?
Dy1 O1 2.305(16) 3_565 ?
Dy1 O1 2.305(16) 2_665 ?
Dy1 N2A 2.494(19) 2_665 ?
Dy1 N2A 2.494(19) . ?
Dy1 N2A 2.494(19) 3_565 ?
Dy1 N1A 2.67(2) 2_665 ?
Dy1 N1A 2.67(2) . ?
Dy1 N1A 2.67(2) 3_565 ?
Dy2 O1A 2.295(16) 2_775 ?
Dy2 O1A 2.295(16) . ?
Dy2 O1A 2.295(16) 3_575 ?
Dy2 N2 2.630(19) . ?
Dy2 N2 2.630(19) 2_775 ?
Dy2 N2 2.630(19) 3_575 ?
Dy2 N1 2.70(2) . ?
Dy2 N1 2.70(2) 2_775 ?
Dy2 N1 2.70(2) 3_575 ?
O1A C15A 1.27(3) . ?
O1 C15 1.27(3) . ?
N2A C6A 1.36(3) . ?
N2A N3A 1.43(2) . ?
N3A C8A 1.40(3) . ?
N2 N3 1.24(3) . ?
N2 C6 1.31(3) . ?
N3 C8 1.32(3) . ?
N3 H3A 0.8600 . ?
O2A C15A 1.22(3) . ?
O2 C15 1.30(3) . ?
C12A C11A 1.397(16) . ?
C12A C13A 1.406(17) . ?
C12A C15A 1.48(3) . ?
C9A C14A 1.385(19) . ?
C9A C10A 1.385(17) . ?
C9A C8A 1.46(3) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C8 1.49(2) . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11B 0.9300 . ?
C12 C13 1.3900 . ?
C12 C15 1.51(2) . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 H14A 1.02(13) . ?
C6 C7 1.38(3) . ?
C6 C5 1.52(3) . ?
C10A C11A 1.382(16) . ?
C10A H10B 0.9300 . ?
C6A C7A 1.41(3) . ?
C6A C5A 1.45(3) . ?
C8 C7 1.38(3) . ?
C8A C7A 1.36(3) . ?
C11A H11A 0.9300 . ?
C14A C13A 1.375(18) . ?
C14A H14C 0.9300 . ?
C7 H7A 0.9300 . ?
C13A H13B 0.9300 . ?
C7A H7AA 0.9300 . ?
N1 C5 1.33(3) . ?
N1 C1 1.38(3) . ?
C1 C2 1.39(3) . ?
C1 H1A 0.9300 . ?
C5 C4 1.36(4) . ?
C4 C3 1.35(4) . ?
C4 H4A 0.9300 . ?
C2 C3 1.39(3) . ?
C2 H2A 0.9300 . ?
C3 H3B 0.9300 . ?
N1A C1A 1.31(3) . ?
N1A C5A 1.37(3) . ?
C1A C2A 1.37(3) . ?
C1A H1AA 0.9300 . ?
C5A C4A 1.41(3) . ?
C4A C3A 1.38(3) . ?
C4A H4AA 0.9300 . ?
C2A C3A 1.38(4) . ?
C2A H2AA 0.9300 . ?
C3A H3AB 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 79.9(7) . 3_565 ?
O1 Dy1 O1 79.9(7) . 2_665 ?
O1 Dy1 O1 79.9(7) 3_565 2_665 ?
O1 Dy1 N2A 142.8(6) . 2_665 ?
O1 Dy1 N2A 71.1(6) 3_565 2_665 ?
O1 Dy1 N2A 72.6(6) 2_665 2_665 ?
O1 Dy1 N2A 72.6(6) . . ?
O1 Dy1 N2A 142.8(6) 3_565 . ?
O1 Dy1 N2A 71.1(6) 2_665 . ?
N2A Dy1 N2A 119.28(13) 2_665 . ?
O1 Dy1 N2A 71.1(6) . 3_565 ?
O1 Dy1 N2A 72.6(6) 3_565 3_565 ?
O1 Dy1 N2A 142.8(6) 2_665 3_565 ?
N2A Dy1 N2A 119.27(14) 2_665 3_565 ?
N2A Dy1 N2A 119.28(14) . 3_565 ?
O1 Dy1 N1A 141.2(5) . 2_665 ?
O1 Dy1 N1A 132.3(5) 3_565 2_665 ?
O1 Dy1 N1A 85.2(6) 2_665 2_665 ?
N2A Dy1 N1A 61.2(6) 2_665 2_665 ?
N2A Dy1 N1A 68.8(6) . 2_665 ?
N2A Dy1 N1A 132.0(6) 3_565 2_665 ?
O1 Dy1 N1A 85.2(6) . . ?
O1 Dy1 N1A 141.2(5) 3_565 . ?
O1 Dy1 N1A 132.3(5) 2_665 . ?
N2A Dy1 N1A 132.0(6) 2_665 . ?
N2A Dy1 N1A 61.2(6) . . ?
N2A Dy1 N1A 68.8(6) 3_565 . ?
N1A Dy1 N1A 78.8(6) 2_665 . ?
O1 Dy1 N1A 132.3(5) . 3_565 ?
O1 Dy1 N1A 85.2(6) 3_565 3_565 ?
O1 Dy1 N1A 141.2(5) 2_665 3_565 ?
N2A Dy1 N1A 68.8(6) 2_665 3_565 ?
N2A Dy1 N1A 132.0(6) . 3_565 ?
N2A Dy1 N1A 61.2(6) 3_565 3_565 ?
N1A Dy1 N1A 78.8(6) 2_665 3_565 ?
N1A Dy1 N1A 78.8(6) . 3_565 ?
O1A Dy2 O1A 82.5(7) 2_775 . ?
O1A Dy2 O1A 82.5(7) 2_775 3_575 ?
O1A Dy2 O1A 82.5(7) . 3_575 ?
O1A Dy2 N2 70.4(6) 2_775 . ?
O1A Dy2 N2 70.8(6) . . ?
O1A Dy2 N2 143.9(6) 3_575 . ?
O1A Dy2 N2 70.8(6) 2_775 2_775 ?
O1A Dy2 N2 143.9(6) . 2_775 ?
O1A Dy2 N2 70.4(6) 3_575 2_775 ?
N2 Dy2 N2 119.46(13) . 2_775 ?
O1A Dy2 N2 143.9(6) 2_775 3_575 ?
O1A Dy2 N2 70.4(6) . 3_575 ?
O1A Dy2 N2 70.8(6) 3_575 3_575 ?
N2 Dy2 N2 119.46(14) . 3_575 ?
N2 Dy2 N2 119.46(13) 2_775 3_575 ?
O1A Dy2 N1 131.4(6) 2_775 . ?
O1A Dy2 N1 82.1(6) . . ?
O1A Dy2 N1 139.9(6) 3_575 . ?
N2 Dy2 N1 61.0(7) . . ?
N2 Dy2 N1 134.0(7) 2_775 . ?
N2 Dy2 N1 69.1(6) 3_575 . ?
O1A Dy2 N1 82.1(6) 2_775 2_775 ?
O1A Dy2 N1 139.9(6) . 2_775 ?
O1A Dy2 N1 131.4(6) 3_575 2_775 ?
N2 Dy2 N1 69.1(6) . 2_775 ?
N2 Dy2 N1 61.0(7) 2_775 2_775 ?
N2 Dy2 N1 134.0(6) 3_575 2_775 ?
N1 Dy2 N1 80.9(7) . 2_775 ?
O1A Dy2 N1 139.9(6) 2_775 3_575 ?
O1A Dy2 N1 131.4(6) . 3_575 ?
O1A Dy2 N1 82.1(6) 3_575 3_575 ?
N2 Dy2 N1 134.0(7) . 3_575 ?
N2 Dy2 N1 69.1(6) 2_775 3_575 ?
N2 Dy2 N1 61.0(7) 3_575 3_575 ?
N1 Dy2 N1 80.9(7) . 3_575 ?
N1 Dy2 N1 80.9(7) 2_775 3_575 ?
C15A O1A Dy2 155.6(18) . . ?
C15 O1 Dy1 149.8(15) . . ?
C6A N2A N3A 102.7(18) . . ?
C6A N2A Dy1 122.4(15) . . ?
N3A N2A Dy1 131.4(13) . . ?
C8A N3A N2A 109.6(18) . . ?
N3 N2 C6 108(2) . . ?
N3 N2 Dy2 128.7(16) . . ?
C6 N2 Dy2 120.6(17) . . ?
N2 N3 C8 113.5(19) . . ?
N2 N3 H3A 123.2 . . ?
C8 N3 H3A 123.2 . . ?
C11A C12A C13A 116.9(11) . . ?
C11A C12A C15A 119.0(17) . . ?
C13A C12A C15A 124.1(17) . . ?
C14A C9A C10A 117.4(12) . . ?
C14A C9A C8A 123.1(17) . . ?
C10A C9A C8A 119.5(16) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 115.8(13) . . ?
C14 C9 C8 124.2(13) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11B 120.0 . . ?
C10 C11 H11B 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C15 121.1(13) . . ?
C11 C12 C15 118.9(13) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
N2 C6 C7 108(2) . . ?
N2 C6 C5 119(2) . . ?
C7 C6 C5 133(2) . . ?
C11A C10A C9A 122.4(11) . . ?
C11A C10A H10B 118.8 . . ?
C9A C10A H10B 118.8 . . ?
N2A C6A C7A 114(2) . . ?
N2A C6A C5A 116(2) . . ?
C7A C6A C5A 129(2) . . ?
O1 C15 O2 127(2) . . ?
O1 C15 C12 116(2) . . ?
O2 C15 C12 116(2) . . ?
N3 C8 C7 105(2) . . ?
N3 C8 C9 127.4(19) . . ?
C7 C8 C9 128(2) . . ?
C7A C8A N3A 108.3(19) . . ?
C7A C8A C9A 131.0(19) . . ?
N3A C8A C9A 120(2) . . ?
O2A C15A O1A 121(3) . . ?
O2A C15A C12A 122(2) . . ?
O1A C15A C12A 117(2) . . ?
C10A C11A C12A 120.3(10) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C13A C14A C9A 121.1(13) . . ?
C13A C14A H14C 119.5 . . ?
C9A C14A H14C 119.5 . . ?
C8 C7 C6 105(2) . . ?
C8 C7 H7A 127.6 . . ?
C6 C7 H7A 127.6 . . ?
C14A C13A C12A 121.8(12) . . ?
C14A C13A H13B 119.1 . . ?
C12A C13A H13B 119.1 . . ?
C8A C7A C6A 105.4(18) . . ?
C8A C7A H7AA 127.3 . . ?
C6A C7A H7AA 127.3 . . ?
C5 N1 C1 118(2) . . ?
C5 N1 Dy2 117.9(17) . . ?
C1 N1 Dy2 120.9(16) . . ?
N1 C1 C2 121(2) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
N1 C5 C4 123(3) . . ?
N1 C5 C6 114(2) . . ?
C4 C5 C6 122(2) . . ?
C3 C4 C5 120(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C1 C2 C3 118(2) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C1A N1A C5A 114(2) . . ?
C1A N1A Dy1 126.2(15) . . ?
C5A N1A Dy1 117.4(15) . . ?
N1A C1A C2A 127(2) . . ?
N1A C1A H1AA 116.5 . . ?
C2A C1A H1AA 116.5 . . ?
N1A C5A C4A 125(2) . . ?
N1A C5A C6A 115(2) . . ?
C4A C5A C6A 120(2) . . ?
C3A C4A C5A 118(2) . . ?
C3A C4A H4AA 121.2 . . ?
C5A C4A H4AA 121.2 . . ?
C1A C2A C3A 119(2) . . ?
C1A C2A H2AA 120.6 . . ?
C3A C2A H2AA 120.6 . . ?
C2A C3A C4A 118(2) . . ?
C2A C3A H3AB 120.8 . . ?
C4A C3A H3AB 120.8 . . ?

_refine_diff_density_max         1.814
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.201

_shelxl_version_number           2013-4

