####################################################################### 
# 
# 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_xuesfyi130124_0m
_audit_block_doi                 10.5517/cc14p230
_database_code_depnum_ccdc_archive 'CCDC 1062931'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201501866 2015
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H42 Dy2 N12 O12'
_chemical_formula_weight         1159.82

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.4470(5)
_cell_length_b                   10.3586(5)
_cell_length_c                   11.4659(6)
_cell_angle_alpha                79.9550(10)
_cell_angle_beta                 71.1700(10)
_cell_angle_gamma                85.1040(10)
_cell_volume                     1045.19(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    191(2)
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4768
_exptl_absorpt_correction_T_max  0.6310
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      191(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5420
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.15
_reflns_number_total             3700
_reflns_number_gt                3286
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.8298P] 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         3700
_refine_ls_number_parameters     279
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.066
_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 0.58929(3) 0.06805(3) 0.09566(2) 0.03135(12) Uani 1 1 d . . .
N1 N 0.2997(6) -0.0275(5) -0.2770(4) 0.0380(12) Uani 1 1 d . . .
N2 N 0.1006(6) 0.0728(5) -0.3475(5) 0.0455(13) Uani 1 1 d . . .
N3 N -0.0084(6) 0.1815(5) -0.1339(5) 0.0478(13) Uani 1 1 d . . .
H3A H -0.0427 0.2218 -0.0683 0.057 Uiso 1 1 calc R . .
H3B H -0.0538 0.1938 -0.1912 0.057 Uiso 1 1 calc R . .
N4 N 0.1889(5) 0.0752(5) -0.0701(4) 0.0344(11) Uani 1 1 d . . .
N5 N 0.1334(5) 0.1393(5) 0.0337(5) 0.0365(11) Uani 1 1 d . . .
N6 N 0.7237(13) 0.4644(7) 0.0983(8) 0.136(5) Uani 1 1 d D . .
O1 O 0.3654(4) 0.0807(4) 0.0519(4) 0.0351(9) Uani 1 1 d . . .
O2 O 0.4371(5) 0.1894(5) 0.2248(4) 0.0463(11) Uani 1 1 d . . .
O3 O 0.3547(6) 0.3191(5) 0.4106(5) 0.0643(15) Uani 1 1 d . . .
O4 O 0.7419(5) 0.2515(4) 0.0825(4) 0.0453(11) Uani 1 1 d . . .
O5 O 0.6511(5) 0.1927(4) -0.1063(4) 0.0474(11) Uani 1 1 d . . .
O6 O 0.5374(5) 0.1176(4) -0.2247(4) 0.0425(10) Uani 1 1 d . . .
C1 C 0.1729(7) 0.0445(6) -0.2642(5) 0.0361(12) Uani 1 1 d U . .
C2 C 0.1648(8) 0.0275(7) -0.4543(6) 0.0485(15) Uani 1 1 d U . .
H2 H 0.1188 0.0487 -0.5180 0.058 Uiso 1 1 calc R . .
C3 C 0.2919(8) -0.0471(7) -0.4771(6) 0.0504(15) Uani 1 1 d U . .
H3 H 0.3337 -0.0797 -0.5539 0.060 Uiso 1 1 calc R . .
C4 C 0.3592(8) -0.0746(7) -0.3851(6) 0.0459(14) Uani 1 1 d U . .
H4A H 0.4487 -0.1273 -0.3981 0.055 Uiso 1 1 calc R . .
C5 C 0.1125(7) 0.1016(6) -0.1466(5) 0.0355(13) Uani 1 1 d U . .
C6 C 0.2332(6) 0.1358(5) 0.0921(5) 0.0317(12) Uani 1 1 d U . .
C7 C 0.1909(7) 0.2033(6) 0.2036(5) 0.0355(12) Uani 1 1 d U . .
C8 C 0.2970(7) 0.2280(6) 0.2596(6) 0.0377(12) Uani 1 1 d U . .
C9 C 0.2459(7) 0.2997(6) 0.3612(6) 0.0426(13) Uani 1 1 d U . .
C10 C 0.0998(8) 0.3439(7) 0.4028(6) 0.0498(15) Uani 1 1 d U . .
H10 H 0.0691 0.3941 0.4691 0.060 Uiso 1 1 calc R . .
C11 C -0.0020(8) 0.3158(7) 0.3493(6) 0.0492(14) Uani 1 1 d U . .
H11 H -0.1036 0.3443 0.3804 0.059 Uiso 1 1 calc R . .
C12 C 0.0424(7) 0.2467(6) 0.2508(6) 0.0432(13) Uani 1 1 d U . .
H12 H -0.0291 0.2282 0.2143 0.052 Uiso 1 1 calc R . .
C13 C 0.3132(10) 0.3693(8) 0.5233(7) 0.068(2) Uani 1 1 d U . .
H13A H 0.2786 0.4609 0.5097 0.102 Uiso 1 1 calc R . .
H13B H 0.3995 0.3643 0.5537 0.102 Uiso 1 1 calc R . .
H13C H 0.2323 0.3176 0.5851 0.102 Uiso 1 1 calc R . .
C14 C 0.7067(9) 0.3487(8) 0.1336(8) 0.065(2) Uani 1 1 d U . .
H14 H 0.6543 0.3286 0.2202 0.077 Uiso 1 1 calc R . .
C16 C 0.6853(14) 0.5700(10) 0.1688(12) 0.121(4) Uani 1 1 d U . .
H16A H 0.5998 0.5463 0.2435 0.182 Uiso 1 1 calc R . .
H16B H 0.6588 0.6486 0.1178 0.182 Uiso 1 1 calc R . .
H16C H 0.7709 0.5879 0.1936 0.182 Uiso 1 1 calc R . .
C17 C 0.6249(7) 0.1911(6) -0.2079(6) 0.0415(14) Uani 1 1 d U . .
C18 C 0.7104(10) 0.2885(8) -0.3181(7) 0.068(2) Uani 1 1 d U . .
H18A H 0.8097 0.2509 -0.3575 0.103 Uiso 1 1 calc R . .
H18B H 0.7213 0.3696 -0.2892 0.103 Uiso 1 1 calc R . .
H18C H 0.6556 0.3078 -0.3789 0.103 Uiso 1 1 calc R . .
C15 C 0.8738(14) 0.4824(18) -0.0030(15) 0.184(6) Uiso 1 1 d DU . .
H15A H 0.9456 0.4149 0.0165 0.276 Uiso 1 1 calc R . .
H15B H 0.9104 0.5694 -0.0075 0.276 Uiso 1 1 calc R . .
H15C H 0.8624 0.4744 -0.0834 0.276 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.192(4) . ?
Dy1 O1 2.314(4) . ?
Dy1 O6 2.362(4) 2_655 ?
Dy1 O5 2.363(4) . ?
Dy1 O1 2.398(4) 2_655 ?
Dy1 N4 2.430(5) 2_655 ?
Dy1 O4 2.438(4) . ?
Dy1 N1 2.574(5) 2_655 ?
Dy1 Dy1 3.6769(5) 2_655 ?
N1 C1 1.336(8) . ?
N1 C4 1.343(8) . ?
N1 Dy1 2.574(5) 2_655 ?
N2 C1 1.325(8) . ?
N2 C2 1.327(9) . ?
N3 C5 1.335(8) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C5 1.287(7) . ?
N4 N5 1.396(7) . ?
N4 Dy1 2.430(5) 2_655 ?
N5 C6 1.315(7) . ?
N6 C14 1.203(10) . ?
N6 C16 1.426(12) . ?
N6 C15 1.516(9) . ?
O1 C6 1.303(6) . ?
O1 Dy1 2.398(4) 2_655 ?
O2 C8 1.302(7) . ?
O3 C9 1.366(8) . ?
O3 C13 1.402(8) . ?
O4 C14 1.220(9) . ?
O5 C17 1.270(7) . ?
O6 C17 1.249(7) . ?
O6 Dy1 2.362(4) 2_655 ?
C1 C5 1.489(8) . ?
C2 C3 1.348(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(9) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C6 C7 1.489(8) . ?
C7 C12 1.397(8) . ?
C7 C8 1.414(9) . ?
C8 C9 1.421(8) . ?
C9 C10 1.373(9) . ?
C10 C11 1.369(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.517(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O2 Dy1 O1 74.38(14) . . ?
O2 Dy1 O6 88.11(16) . 2_655 ?
O1 Dy1 O6 76.72(14) . 2_655 ?
O2 Dy1 O5 107.55(17) . . ?
O1 Dy1 O5 77.43(15) . . ?
O6 Dy1 O5 144.67(14) 2_655 . ?
O2 Dy1 O1 151.08(15) . 2_655 ?
O1 Dy1 O1 77.45(14) . 2_655 ?
O6 Dy1 O1 79.18(14) 2_655 2_655 ?
O5 Dy1 O1 71.99(14) . 2_655 ?
O2 Dy1 N4 142.31(16) . 2_655 ?
O1 Dy1 N4 138.41(14) . 2_655 ?
O6 Dy1 N4 84.52(16) 2_655 2_655 ?
O5 Dy1 N4 99.46(16) . 2_655 ?
O1 Dy1 N4 62.61(14) 2_655 2_655 ?
O2 Dy1 O4 76.67(16) . . ?
O1 Dy1 O4 126.45(15) . . ?
O6 Dy1 O4 145.53(15) 2_655 . ?
O5 Dy1 O4 69.79(15) . . ?
O1 Dy1 O4 126.87(14) 2_655 . ?
N4 Dy1 O4 88.96(15) 2_655 . ?
O2 Dy1 N1 78.86(16) . 2_655 ?
O1 Dy1 N1 142.61(15) . 2_655 ?
O6 Dy1 N1 76.76(15) 2_655 2_655 ?
O5 Dy1 N1 136.39(15) . 2_655 ?
O1 Dy1 N1 122.27(15) 2_655 2_655 ?
N4 Dy1 N1 63.46(16) 2_655 2_655 ?
O4 Dy1 N1 70.09(15) . 2_655 ?
O2 Dy1 Dy1 113.67(11) . 2_655 ?
O1 Dy1 Dy1 39.54(9) . 2_655 ?
O6 Dy1 Dy1 74.51(10) 2_655 2_655 ?
O5 Dy1 Dy1 70.21(10) . 2_655 ?
O1 Dy1 Dy1 37.90(9) 2_655 2_655 ?
N4 Dy1 Dy1 99.82(11) 2_655 2_655 ?
O4 Dy1 Dy1 139.93(11) . 2_655 ?
N1 Dy1 Dy1 148.02(11) 2_655 2_655 ?
C1 N1 C4 116.5(5) . . ?
C1 N1 Dy1 118.6(4) . 2_655 ?
C4 N1 Dy1 124.8(4) . 2_655 ?
C1 N2 C2 115.6(6) . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C5 N4 N5 113.3(5) . . ?
C5 N4 Dy1 125.9(4) . 2_655 ?
N5 N4 Dy1 120.8(3) . 2_655 ?
C6 N5 N4 110.8(4) . . ?
C14 N6 C16 129.2(9) . . ?
C14 N6 C15 108.1(10) . . ?
C16 N6 C15 112.1(11) . . ?
C6 O1 Dy1 137.4(3) . . ?
C6 O1 Dy1 119.8(3) . 2_655 ?
Dy1 O1 Dy1 102.55(14) . 2_655 ?
C8 O2 Dy1 139.7(4) . . ?
C9 O3 C13 118.9(6) . . ?
C14 O4 Dy1 129.0(5) . . ?
C17 O5 Dy1 137.6(4) . . ?
C17 O6 Dy1 130.8(4) . 2_655 ?
N2 C1 N1 126.1(6) . . ?
N2 C1 C5 118.0(6) . . ?
N1 C1 C5 115.9(5) . . ?
N2 C2 C3 123.3(6) . . ?
N2 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 117.7(6) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
N1 C4 C3 120.6(7) . . ?
N1 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
N4 C5 N3 126.2(6) . . ?
N4 C5 C1 115.9(5) . . ?
N3 C5 C1 117.7(5) . . ?
O1 C6 N5 121.9(5) . . ?
O1 C6 C7 121.1(5) . . ?
N5 C6 C7 116.9(5) . . ?
C12 C7 C8 119.6(5) . . ?
C12 C7 C6 118.3(5) . . ?
C8 C7 C6 122.0(5) . . ?
O2 C8 C7 124.6(5) . . ?
O2 C8 C9 118.2(6) . . ?
C7 C8 C9 117.2(5) . . ?
O3 C9 C10 124.9(6) . . ?
O3 C9 C8 113.7(5) . . ?
C10 C9 C8 121.4(6) . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 O4 134.0(9) . . ?
N6 C14 H14 113.0 . . ?
O4 C14 H14 113.0 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O5 126.3(6) . . ?
O6 C17 C18 118.2(6) . . ?
O5 C17 C18 115.5(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C5 N4 N5 C6 -164.5(5) . . . . ?
Dy1 N4 N5 C6 14.8(6) 2_655 . . . ?
O2 Dy1 O1 C6 0.3(5) . . . . ?
O6 Dy1 O1 C6 92.1(5) 2_655 . . . ?
O5 Dy1 O1 C6 -112.2(6) . . . . ?
O1 Dy1 O1 C6 173.7(6) 2_655 . . . ?
N4 Dy1 O1 C6 157.6(5) 2_655 . . . ?
O4 Dy1 O1 C6 -59.4(6) . . . . ?
N1 Dy1 O1 C6 46.2(6) 2_655 . . . ?
Dy1 Dy1 O1 C6 173.7(6) 2_655 . . . ?
O2 Dy1 O1 Dy1 -173.4(2) . . . 2_655 ?
O6 Dy1 O1 Dy1 -81.66(16) 2_655 . . 2_655 ?
O5 Dy1 O1 Dy1 74.05(16) . . . 2_655 ?
O1 Dy1 O1 Dy1 0.0 2_655 . . 2_655 ?
N4 Dy1 O1 Dy1 -16.1(3) 2_655 . . 2_655 ?
O4 Dy1 O1 Dy1 126.84(16) . . . 2_655 ?
N1 Dy1 O1 Dy1 -127.5(2) 2_655 . . 2_655 ?
O1 Dy1 O2 C8 7.0(6) . . . . ?
O6 Dy1 O2 C8 -69.7(7) 2_655 . . . ?
O5 Dy1 O2 C8 78.0(7) . . . . ?
O1 Dy1 O2 C8 -6.4(9) 2_655 . . . ?
N4 Dy1 O2 C8 -148.3(6) 2_655 . . . ?
O4 Dy1 O2 C8 141.4(7) . . . . ?
N1 Dy1 O2 C8 -146.6(7) 2_655 . . . ?
Dy1 Dy1 O2 C8 2.4(7) 2_655 . . . ?
O2 Dy1 O4 C14 -2.9(7) . . . . ?
O1 Dy1 O4 C14 55.8(7) . . . . ?
O6 Dy1 O4 C14 -69.0(7) 2_655 . . . ?
O5 Dy1 O4 C14 111.8(7) . . . . ?
O1 Dy1 O4 C14 158.3(6) 2_655 . . . ?
N4 Dy1 O4 C14 -147.8(7) 2_655 . . . ?
N1 Dy1 O4 C14 -85.7(7) 2_655 . . . ?
Dy1 Dy1 O4 C14 108.1(7) 2_655 . . . ?
O2 Dy1 O5 C17 -110.7(6) . . . . ?
O1 Dy1 O5 C17 -41.7(6) . . . . ?
O6 Dy1 O5 C17 2.1(8) 2_655 . . . ?
O1 Dy1 O5 C17 38.9(6) 2_655 . . . ?
N4 Dy1 O5 C17 96.0(6) 2_655 . . . ?
O4 Dy1 O5 C17 -178.7(7) . . . . ?
N1 Dy1 O5 C17 157.2(6) 2_655 . . . ?
Dy1 Dy1 O5 C17 -1.2(6) 2_655 . . . ?
C2 N2 C1 N1 -2.1(9) . . . . ?
C2 N2 C1 C5 175.3(5) . . . . ?
C4 N1 C1 N2 0.5(9) . . . . ?
Dy1 N1 C1 N2 -179.0(5) 2_655 . . . ?
C4 N1 C1 C5 -177.0(5) . . . . ?
Dy1 N1 C1 C5 3.5(7) 2_655 . . . ?
C1 N2 C2 C3 2.6(10) . . . . ?
N2 C2 C3 C4 -1.5(10) . . . . ?
C1 N1 C4 C3 0.8(9) . . . . ?
Dy1 N1 C4 C3 -179.7(5) 2_655 . . . ?
C2 C3 C4 N1 -0.4(10) . . . . ?
N5 N4 C5 N3 0.1(8) . . . . ?
Dy1 N4 C5 N3 -179.1(5) 2_655 . . . ?
N5 N4 C5 C1 175.3(5) . . . . ?
Dy1 N4 C5 C1 -3.9(7) 2_655 . . . ?
N2 C1 C5 N4 -177.8(5) . . . . ?
N1 C1 C5 N4 -0.1(8) . . . . ?
N2 C1 C5 N3 -2.1(8) . . . . ?
N1 C1 C5 N3 175.5(5) . . . . ?
Dy1 O1 C6 N5 169.9(4) . . . . ?
Dy1 O1 C6 N5 -17.2(7) 2_655 . . . ?
Dy1 O1 C6 C7 -7.2(9) . . . . ?
Dy1 O1 C6 C7 165.8(4) 2_655 . . . ?
N4 N5 C6 O1 1.5(8) . . . . ?
N4 N5 C6 C7 178.6(5) . . . . ?
O1 C6 C7 C12 -172.6(5) . . . . ?
N5 C6 C7 C12 10.3(8) . . . . ?
O1 C6 C7 C8 9.5(9) . . . . ?
N5 C6 C7 C8 -167.6(6) . . . . ?
Dy1 O2 C8 C7 -6.3(11) . . . . ?
Dy1 O2 C8 C9 173.5(5) . . . . ?
C12 C7 C8 O2 178.4(6) . . . . ?
C6 C7 C8 O2 -3.7(10) . . . . ?
C12 C7 C8 C9 -1.4(9) . . . . ?
C6 C7 C8 C9 176.5(5) . . . . ?
C13 O3 C9 C10 10.4(11) . . . . ?
C13 O3 C9 C8 -169.7(6) . . . . ?
O2 C8 C9 O3 -0.1(9) . . . . ?
C7 C8 C9 O3 179.7(6) . . . . ?
O2 C8 C9 C10 179.8(6) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
O3 C9 C10 C11 -178.0(6) . . . . ?
C8 C9 C10 C11 2.1(11) . . . . ?
C9 C10 C11 C12 -2.1(11) . . . . ?
C10 C11 C12 C7 0.3(10) . . . . ?
C8 C7 C12 C11 1.4(10) . . . . ?
C6 C7 C12 C11 -176.5(6) . . . . ?
C16 N6 C14 O4 -175.6(12) . . . . ?
C15 N6 C14 O4 -34.7(19) . . . . ?
Dy1 O4 C14 N6 -132.2(12) . . . . ?
Dy1 O6 C17 O5 -10.4(10) 2_655 . . . ?
Dy1 O6 C17 C18 169.2(5) 2_655 . . . ?
Dy1 O5 C17 O6 6.8(11) . . . . ?
Dy1 O5 C17 C18 -172.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.128
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/cc14p241
_database_code_depnum_ccdc_archive 'CCDC 1062932'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201501866 2015
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 Dy2 N10 O22 Zn2'
_chemical_formula_weight         1448.57

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.509(2)
_cell_length_b                   15.9316(13)
_cell_length_c                   17.282(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.4990(10)
_cell_angle_gamma                90.00
_cell_volume                     5867.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2739
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      20.68

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4716
_exptl_absorpt_correction_T_max  0.5494
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16748
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5226
_reflns_number_gt                3216
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+16.3439P] 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         5226
_refine_ls_number_parameters     332
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.009
_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
Zn1 Zn 0.86818(6) 0.15237(9) -0.06166(10) 0.0500(4) Uani 1 1 d . . .
Dy1 Dy 0.95944(2) 0.31714(3) 0.11636(3) 0.03699(18) Uani 1 1 d . . .
N1 N 0.8085(4) 0.0679(6) -0.1919(7) 0.049(2) Uani 1 1 d . . .
N2 N 0.7151(4) -0.0119(6) -0.2657(7) 0.056(3) Uani 1 1 d . . .
N3 N 0.7062(4) 0.0388(6) -0.1234(7) 0.056(3) Uani 1 1 d . . .
H3A H 0.7032 0.0550 -0.0789 0.067 Uiso 1 1 calc R . .
H3B H 0.6775 0.0075 -0.1694 0.067 Uiso 1 1 calc R . .
N4 N 0.8005(4) 0.1099(5) -0.0522(6) 0.045(2) Uani 1 1 d . . .
N5 N 0.7974(4) 0.1375(5) 0.0211(6) 0.043(2) Uani 1 1 d . . .
O1 O 0.8756(3) 0.2262(4) 0.0493(5) 0.0454(18) Uani 1 1 d . . .
O2 O 0.9453(3) 0.2958(4) 0.2322(5) 0.0390(17) Uani 1 1 d . . .
O3 O 0.9439(3) 0.3526(5) 0.3696(6) 0.052(2) Uani 1 1 d . . .
O4 O 0.9450(4) 0.0847(6) 0.0084(7) 0.096(4) Uani 1 1 d . . .
O5 O 0.9954(4) 0.1964(5) 0.0916(6) 0.063(2) Uani 1 1 d . . .
O6 O 0.8710(4) 0.2337(6) -0.1442(6) 0.065(2) Uani 1 1 d . . .
O7 O 0.9194(3) 0.3383(5) -0.0426(5) 0.053(2) Uani 1 1 d . . .
O8 O 0.9746(4) 0.4644(5) 0.1345(6) 0.065(2) Uani 1 1 d . . .
O9 O 0.8802(4) 0.4237(5) 0.0730(6) 0.052(2) Uani 1 1 d . . .
O10 O 0.7889(18) 0.805(2) 0.978(3) 0.44(2) Uiso 1 1 d . . .
O11 O 0.111(4) 0.082(5) 0.896(6) 0.48(5) Uiso 0.50 1 d P . .
O12 O 0.035(3) 0.167(4) 0.852(5) 0.42(4) Uiso 0.50 1 d P . .
C1 C 0.7608(5) 0.0373(7) -0.1969(8) 0.051(2) Uani 1 1 d U . .
C2 C 0.8132(6) 0.0473(8) -0.2636(8) 0.060(3) Uani 1 1 d U . .
H2 H 0.8462 0.0678 -0.2633 0.071 Uiso 1 1 calc R . .
C3 C 0.7684(6) -0.0042(8) -0.3367(9) 0.063(3) Uani 1 1 d U . .
H3 H 0.7711 -0.0205 -0.3858 0.076 Uiso 1 1 calc R . .
C4 C 0.7208(6) -0.0304(8) -0.3356(9) 0.064(3) Uani 1 1 d U . .
H4 H 0.6899 -0.0634 -0.3865 0.077 Uiso 1 1 calc R . .
C5 C 0.7546(5) 0.0617(6) -0.1212(8) 0.045(3) Uani 1 1 d U . .
C6 C 0.8384(5) 0.1976(6) 0.0704(7) 0.038(2) Uani 1 1 d U . .
C7 C 0.8413(5) 0.2338(6) 0.1508(7) 0.0385(19) Uani 1 1 d U . .
C8 C 0.8928(5) 0.2799(6) 0.2253(7) 0.0383(19) Uani 1 1 d U . .
C9 C 0.8909(5) 0.3094(6) 0.2998(8) 0.0414(19) Uani 1 1 d U . .
C10 C 0.8413(5) 0.2930(7) 0.3023(8) 0.050(2) Uani 1 1 d U . .
H10 H 0.8412 0.3127 0.3528 0.061 Uiso 1 1 calc R . .
C11 C 0.7911(5) 0.2467(7) 0.2281(8) 0.050(2) Uani 1 1 d U . .
H11 H 0.7574 0.2348 0.2298 0.060 Uiso 1 1 calc R . .
C12 C 0.7902(5) 0.2184(7) 0.1532(8) 0.044(2) Uani 1 1 d U . .
H12 H 0.7556 0.1887 0.1035 0.053 Uiso 1 1 calc R . .
C13 C 0.9423(6) 0.4012(8) 0.4365(9) 0.066(3) Uani 1 1 d U . .
H13A H 0.9053 0.4356 0.4028 0.100 Uiso 1 1 calc R . .
H13B H 0.9788 0.4364 0.4720 0.100 Uiso 1 1 calc R . .
H13C H 0.9417 0.3647 0.4801 0.100 Uiso 1 1 calc R . .
C14 C 0.9942(6) 0.1231(10) 0.0739(11) 0.082(5) Uani 1 1 d U . .
C15 C 1.0534(7) 0.0722(11) 0.1354(14) 0.166(9) Uani 1 1 d U . .
H15A H 1.0769 0.0915 0.2007 0.249 Uiso 1 1 calc R . .
H15B H 1.0781 0.0785 0.1119 0.249 Uiso 1 1 calc R . .
H15C H 1.0428 0.0141 0.1326 0.249 Uiso 1 1 calc R . .
C16 C 0.8974(6) 0.3049(8) -0.1216(9) 0.054(3) Uani 1 1 d U . .
C17 C 0.9031(7) 0.3472(9) -0.1924(10) 0.076(4) Uani 1 1 d U . .
H17A H 0.8685 0.3851 -0.2308 0.114 Uiso 1 1 calc R . .
H17B H 0.9026 0.3059 -0.2333 0.114 Uiso 1 1 calc R . .
H17C H 0.9418 0.3780 -0.1590 0.114 Uiso 1 1 calc R . .
C18 C 0.9219(7) 0.4805(7) 0.1084(9) 0.052(3) Uani 1 1 d U . .
C19 C 0.9038(7) 0.5677(7) 0.1119(11) 0.081(4) Uani 1 1 d U . .
H19A H 0.9046 0.5746 0.1678 0.122 Uiso 1 1 calc R . .
H19B H 0.8623 0.5789 0.0550 0.122 Uiso 1 1 calc R . .
H19C H 0.9329 0.6062 0.1151 0.122 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.961(8) . ?
Zn1 O6 1.961(9) . ?
Zn1 N4 2.012(9) . ?
Zn1 O1 2.158(7) . ?
Zn1 N1 2.269(9) . ?
Dy1 O2 2.270(6) . ?
Dy1 O5 2.297(7) . ?
Dy1 O1 2.306(7) . ?
Dy1 O7 2.307(7) . ?
Dy1 O2 2.341(6) 2_755 ?
Dy1 O8 2.370(8) . ?
Dy1 O9 2.447(7) . ?
Dy1 O3 2.490(7) 2_755 ?
Dy1 Dy1 3.7609(12) 2_755 ?
N1 C1 1.310(13) . ?
N1 C2 1.357(14) . ?
N2 C1 1.335(13) . ?
N2 C4 1.339(15) . ?
N3 C5 1.313(13) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C5 1.329(13) . ?
N4 N5 1.390(11) . ?
N5 C6 1.312(12) . ?
O1 C6 1.320(11) . ?
O2 C8 1.349(11) . ?
O2 Dy1 2.341(6) 2_755 ?
O3 C9 1.375(12) . ?
O3 C13 1.413(12) . ?
O3 Dy1 2.490(7) 2_755 ?
O4 C14 1.264(15) . ?
O5 C14 1.202(15) . ?
O6 C16 1.266(13) . ?
O7 C16 1.240(13) . ?
O8 C18 1.215(14) . ?
O9 C18 1.269(14) . ?
C1 C5 1.462(15) . ?
C2 C3 1.377(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.339(17) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.464(13) . ?
C7 C12 1.401(13) . ?
C7 C8 1.404(13) . ?
C8 C9 1.399(13) . ?
C9 C10 1.364(14) . ?
C10 C11 1.390(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.505(18) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.481(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.483(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O6 109.8(4) . . ?
O4 Zn1 N4 114.4(4) . . ?
O6 Zn1 N4 134.6(3) . . ?
O4 Zn1 O1 103.8(3) . . ?
O6 Zn1 O1 105.3(3) . . ?
N4 Zn1 O1 74.1(3) . . ?
O4 Zn1 N1 98.2(3) . . ?
O6 Zn1 N1 88.6(3) . . ?
N4 Zn1 N1 75.6(3) . . ?
O1 Zn1 N1 147.8(3) . . ?
O2 Dy1 O5 110.1(3) . . ?
O2 Dy1 O1 74.5(2) . . ?
O5 Dy1 O1 76.3(3) . . ?
O2 Dy1 O7 150.7(2) . . ?
O5 Dy1 O7 81.3(3) . . ?
O1 Dy1 O7 82.6(3) . . ?
O2 Dy1 O2 68.1(3) . 2_755 ?
O5 Dy1 O2 78.2(3) . 2_755 ?
O1 Dy1 O2 123.2(2) . 2_755 ?
O7 Dy1 O2 141.2(2) . 2_755 ?
O2 Dy1 O8 97.8(3) . . ?
O5 Dy1 O8 142.9(3) . . ?
O1 Dy1 O8 136.5(3) . . ?
O7 Dy1 O8 86.2(3) . . ?
O2 Dy1 O8 90.6(3) 2_755 . ?
O2 Dy1 O9 79.2(2) . . ?
O5 Dy1 O9 154.1(3) . . ?
O1 Dy1 O9 83.4(3) . . ?
O7 Dy1 O9 80.3(3) . . ?
O2 Dy1 O9 127.0(2) 2_755 . ?
O8 Dy1 O9 53.2(3) . . ?
O2 Dy1 O3 130.4(2) . 2_755 ?
O5 Dy1 O3 72.1(3) . 2_755 ?
O1 Dy1 O3 145.1(3) . 2_755 ?
O7 Dy1 O3 78.5(3) . 2_755 ?
O2 Dy1 O3 64.0(2) 2_755 2_755 ?
O8 Dy1 O3 71.2(3) . 2_755 ?
O9 Dy1 O3 121.2(2) . 2_755 ?
O2 Dy1 Dy1 35.98(16) . 2_755 ?
O5 Dy1 Dy1 103.4(2) . 2_755 ?
O1 Dy1 Dy1 107.04(17) . 2_755 ?
O7 Dy1 Dy1 170.01(18) . 2_755 ?
O2 Dy1 Dy1 34.73(15) 2_755 2_755 ?
O8 Dy1 Dy1 84.8(2) . 2_755 ?
O9 Dy1 Dy1 97.80(18) . 2_755 ?
O3 Dy1 Dy1 94.41(18) 2_755 2_755 ?
C1 N1 C2 117.4(10) . . ?
C1 N1 Zn1 111.2(7) . . ?
C2 N1 Zn1 131.3(8) . . ?
C1 N2 C4 113.8(10) . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C5 N4 N5 118.8(9) . . ?
C5 N4 Zn1 120.4(8) . . ?
N5 N4 Zn1 120.5(6) . . ?
C6 N5 N4 110.3(8) . . ?
C6 O1 Zn1 111.7(6) . . ?
C6 O1 Dy1 137.2(6) . . ?
Zn1 O1 Dy1 109.8(3) . . ?
C8 O2 Dy1 130.8(6) . . ?
C8 O2 Dy1 119.7(6) . 2_755 ?
Dy1 O2 Dy1 109.3(2) . 2_755 ?
C9 O3 C13 118.6(8) . . ?
C9 O3 Dy1 115.3(5) . 2_755 ?
C13 O3 Dy1 125.1(6) . 2_755 ?
C14 O4 Zn1 115.2(9) . . ?
C14 O5 Dy1 155.4(9) . . ?
C16 O6 Zn1 128.3(7) . . ?
C16 O7 Dy1 146.1(8) . . ?
C18 O8 Dy1 95.2(7) . . ?
C18 O9 Dy1 90.2(6) . . ?
N1 C1 N2 127.3(11) . . ?
N1 C1 C5 117.3(10) . . ?
N2 C1 C5 115.3(10) . . ?
N1 C2 C3 119.0(12) . . ?
N1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.5(12) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 N2 124.0(12) . . ?
C3 C4 H4 118.0 . . ?
N2 C4 H4 118.0 . . ?
N3 C5 N4 123.0(11) . . ?
N3 C5 C1 121.8(10) . . ?
N4 C5 C1 115.3(10) . . ?
N5 C6 O1 122.7(9) . . ?
N5 C6 C7 117.4(9) . . ?
O1 C6 C7 120.0(9) . . ?
C12 C7 C8 119.7(9) . . ?
C12 C7 C6 116.9(9) . . ?
C8 C7 C6 123.4(9) . . ?
O2 C8 C9 117.2(9) . . ?
O2 C8 C7 124.7(9) . . ?
C9 C8 C7 118.1(9) . . ?
C10 C9 O3 124.7(10) . . ?
C10 C9 C8 121.9(10) . . ?
O3 C9 C8 113.4(8) . . ?
C9 C10 C11 119.1(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 121.2(11) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.1(10) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 O4 123.7(12) . . ?
O5 C14 C15 119.0(13) . . ?
O4 C14 C15 117.2(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O6 122.4(11) . . ?
O7 C16 C17 120.1(12) . . ?
O6 C16 C17 117.5(11) . . ?
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 . . ?
O8 C18 O9 120.7(10) . . ?
O8 C18 C19 120.7(12) . . ?
O9 C18 C19 118.6(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.170
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc14p1mh
_database_code_depnum_ccdc_archive 'CCDC 1062916'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201501866 2015
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H42 N12 O12 Y2'
_chemical_formula_weight         1012.64

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.4440(10)
_cell_length_b                   10.3109(12)
_cell_length_c                   11.4602(12)
_cell_angle_alpha                79.907(2)
_cell_angle_beta                 71.378(2)
_cell_angle_gamma                84.908(2)
_cell_volume                     1040.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    2147
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_T_max  0.6583
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5260
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3650
_reflns_number_gt                2658
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+2.6052P] 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         3650
_refine_ls_number_parameters     278
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.58870(7) 0.06838(7) 0.09548(6) 0.0296(2) Uani 1 1 d . . .
N1 N 0.3005(6) -0.0281(6) -0.2774(5) 0.0338(14) Uani 1 1 d . . .
N2 N 0.1001(7) 0.0738(6) -0.3482(6) 0.0433(16) Uani 1 1 d . . .
N3 N -0.0085(7) 0.1811(6) -0.1349(6) 0.0468(17) Uani 1 1 d . . .
H3A H -0.0430 0.2212 -0.0691 0.056 Uiso 1 1 calc R . .
H3B H -0.0539 0.1939 -0.1924 0.056 Uiso 1 1 calc R . .
N4 N 0.1885(6) 0.0744(5) -0.0705(5) 0.0302(13) Uani 1 1 d . . .
N5 N 0.1346(6) 0.1387(6) 0.0339(5) 0.0357(14) Uani 1 1 d . . .
N6 N 0.7273(10) 0.4642(9) 0.0961(9) 0.0832(18) Uani 1 1 d DU . .
O1 O 0.3671(5) 0.0805(5) 0.0505(4) 0.0340(11) Uani 1 1 d . . .
O2 O 0.4380(5) 0.1911(5) 0.2236(5) 0.0455(14) Uani 1 1 d . . .
O3 O 0.3560(7) 0.3206(6) 0.4097(5) 0.0626(18) Uani 1 1 d . . .
O4 O 0.7417(6) 0.2503(6) 0.0823(5) 0.0488(13) Uani 1 1 d U . .
O5 O 0.6489(6) 0.1920(5) -0.1059(5) 0.0449(13) Uani 1 1 d . . .
O6 O 0.5359(6) 0.1170(5) -0.2236(4) 0.0401(12) Uani 1 1 d . . .
C1 C 0.1747(8) 0.0443(7) -0.2645(6) 0.0341(15) Uani 1 1 d U . .
C2 C 0.1640(9) 0.0274(8) -0.4557(7) 0.0446(17) Uani 1 1 d U . .
H2 H 0.1168 0.0473 -0.5188 0.054 Uiso 1 1 calc R . .
C3 C 0.2932(9) -0.0469(8) -0.4786(7) 0.0466(18) Uani 1 1 d U . .
H3 H 0.3367 -0.0780 -0.5560 0.056 Uiso 1 1 calc R . .
C4 C 0.3594(9) -0.0756(8) -0.3843(7) 0.0432(17) Uani 1 1 d U . .
H4A H 0.4479 -0.1300 -0.3962 0.052 Uiso 1 1 calc R . .
C5 C 0.1134(7) 0.1005(7) -0.1477(6) 0.0318(15) Uani 1 1 d U . .
C6 C 0.2355(8) 0.1365(7) 0.0911(6) 0.0314(15) Uani 1 1 d U . .
C7 C 0.1930(8) 0.2024(7) 0.2032(6) 0.0324(14) Uani 1 1 d U . .
C8 C 0.2973(8) 0.2276(7) 0.2594(6) 0.0365(15) Uani 1 1 d U . .
C9 C 0.2461(9) 0.3014(8) 0.3599(7) 0.0407(16) Uani 1 1 d U . .
C10 C 0.0987(9) 0.3438(8) 0.4044(7) 0.0470(17) Uani 1 1 d U . .
H10 H 0.0672 0.3926 0.4718 0.056 Uiso 1 1 calc R . .
C11 C -0.0011(9) 0.3144(8) 0.3499(7) 0.0472(17) Uani 1 1 d U . .
H11 H -0.1031 0.3418 0.3809 0.057 Uiso 1 1 calc R . .
C12 C 0.0437(8) 0.2457(7) 0.2507(7) 0.0400(15) Uani 1 1 d U . .
H12 H -0.0277 0.2273 0.2137 0.048 Uiso 1 1 calc R . .
C13 C 0.3129(12) 0.3716(9) 0.5235(8) 0.065(3) Uani 1 1 d U . .
H13A H 0.2777 0.4636 0.5097 0.098 Uiso 1 1 calc R . .
H13B H 0.3989 0.3669 0.5545 0.098 Uiso 1 1 calc R . .
H13C H 0.2324 0.3195 0.5849 0.098 Uiso 1 1 calc R . .
C14 C 0.7062(12) 0.3478(10) 0.1356(10) 0.0710(18) Uani 1 1 d U . .
H14 H 0.6534 0.3288 0.2221 0.085 Uiso 1 1 calc R . .
C16 C 0.6857(13) 0.5714(11) 0.1705(11) 0.089(2) Uani 1 1 d U . .
H16A H 0.5928 0.5508 0.2384 0.133 Uiso 1 1 calc R . .
H16B H 0.6710 0.6536 0.1174 0.133 Uiso 1 1 calc R . .
H16C H 0.7656 0.5815 0.2054 0.133 Uiso 1 1 calc R . .
C17 C 0.6247(9) 0.1900(8) -0.2076(7) 0.0400(18) Uani 1 1 d U . .
C18 C 0.7093(12) 0.2878(10) -0.3170(8) 0.071(3) Uani 1 1 d U . .
H18A H 0.8058 0.2478 -0.3600 0.106 Uiso 1 1 calc R . .
H18B H 0.7262 0.3666 -0.2870 0.106 Uiso 1 1 calc R . .
H18C H 0.6509 0.3124 -0.3750 0.106 Uiso 1 1 calc R . .
C15 C 0.8854(15) 0.4810(19) 0.0051(16) 0.160(5) Uiso 1 1 d DU . .


_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
Y1 O2 2.186(5) . ?
Y1 O1 2.298(4) . ?
Y1 O6 2.347(5) 2_655 ?
Y1 O5 2.352(5) . ?
Y1 O1 2.381(4) 2_655 ?
Y1 O4 2.423(6) . ?
Y1 N4 2.427(5) 2_655 ?
Y1 N1 2.574(5) 2_655 ?
Y1 Y1 3.6642(13) 2_655 ?
N1 C1 1.326(9) . ?
N1 C4 1.333(9) . ?
N1 Y1 2.574(5) 2_655 ?
N2 C2 1.339(10) . ?
N2 C1 1.341(9) . ?
N3 C5 1.343(9) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C5 1.281(8) . ?
N4 N5 1.400(7) . ?
N4 Y1 2.427(5) 2_655 ?
N5 C6 1.315(9) . ?
N6 C14 1.216(12) . ?
N6 C16 1.464(13) . ?
N6 C15 1.528(9) . ?
O1 C6 1.301(8) . ?
O1 Y1 2.381(4) 2_655 ?
O2 C8 1.301(8) . ?
O3 C9 1.376(9) . ?
O3 C13 1.416(9) . ?
O4 C14 1.233(11) . ?
O5 C17 1.262(8) . ?
O6 C17 1.249(9) . ?
O6 Y1 2.347(5) 2_655 ?
C1 C5 1.476(9) . ?
C2 C3 1.358(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C6 C7 1.484(9) . ?
C7 C8 1.400(10) . ?
C7 C12 1.402(10) . ?
C8 C9 1.424(9) . ?
C9 C10 1.380(11) . ?
C10 C11 1.365(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O2 Y1 O1 75.03(17) . . ?
O2 Y1 O6 88.50(19) . 2_655 ?
O1 Y1 O6 76.87(17) . 2_655 ?
O2 Y1 O5 107.6(2) . . ?
O1 Y1 O5 77.04(17) . . ?
O6 Y1 O5 144.40(17) 2_655 . ?
O2 Y1 O1 151.22(18) . 2_655 ?
O1 Y1 O1 76.93(17) . 2_655 ?
O6 Y1 O1 78.98(17) 2_655 2_655 ?
O5 Y1 O1 71.83(17) . 2_655 ?
O2 Y1 O4 76.71(19) . . ?
O1 Y1 O4 127.03(18) . . ?
O6 Y1 O4 145.41(17) 2_655 . ?
O5 Y1 O4 70.18(17) . . ?
O1 Y1 O4 126.77(17) 2_655 . ?
O2 Y1 N4 141.97(18) . 2_655 ?
O1 Y1 N4 138.44(17) . 2_655 ?
O6 Y1 N4 84.70(18) 2_655 2_655 ?
O5 Y1 N4 99.34(19) . 2_655 ?
O1 Y1 N4 63.03(16) 2_655 2_655 ?
O4 Y1 N4 88.08(18) . 2_655 ?
O2 Y1 N1 78.56(18) . 2_655 ?
O1 Y1 N1 142.77(17) . 2_655 ?
O6 Y1 N1 76.68(17) 2_655 2_655 ?
O5 Y1 N1 136.71(18) . 2_655 ?
O1 Y1 N1 122.46(17) 2_655 2_655 ?
O4 Y1 N1 69.87(18) . 2_655 ?
N4 Y1 N1 63.45(18) 2_655 2_655 ?
O2 Y1 Y1 114.05(13) . 2_655 ?
O1 Y1 Y1 39.27(11) . 2_655 ?
O6 Y1 Y1 74.53(12) 2_655 2_655 ?
O5 Y1 Y1 69.92(12) . 2_655 ?
O1 Y1 Y1 37.66(11) 2_655 2_655 ?
O4 Y1 Y1 140.05(13) . 2_655 ?
N4 Y1 Y1 100.05(13) 2_655 2_655 ?
N1 Y1 Y1 148.02(13) 2_655 2_655 ?
C1 N1 C4 116.9(6) . . ?
C1 N1 Y1 118.2(4) . 2_655 ?
C4 N1 Y1 124.9(5) . 2_655 ?
C2 N2 C1 115.2(7) . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C5 N4 N5 114.6(5) . . ?
C5 N4 Y1 125.5(4) . 2_655 ?
N5 N4 Y1 119.8(4) . 2_655 ?
C6 N5 N4 111.4(5) . . ?
C14 N6 C16 125.8(10) . . ?
C14 N6 C15 109.7(11) . . ?
C16 N6 C15 110.5(11) . . ?
C6 O1 Y1 136.4(4) . . ?
C6 O1 Y1 120.3(4) . 2_655 ?
Y1 O1 Y1 103.07(17) . 2_655 ?
C8 O2 Y1 139.1(5) . . ?
C9 O3 C13 118.3(7) . . ?
C14 O4 Y1 128.4(6) . . ?
C17 O5 Y1 138.2(5) . . ?
C17 O6 Y1 130.9(5) . 2_655 ?
N1 C1 N2 126.5(7) . . ?
N1 C1 C5 116.5(6) . . ?
N2 C1 C5 117.1(6) . . ?
N2 C2 C3 123.0(7) . . ?
N2 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N1 C4 C3 121.1(7) . . ?
N1 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
N4 C5 N3 125.6(6) . . ?
N4 C5 C1 116.2(6) . . ?
N3 C5 C1 118.1(6) . . ?
O1 C6 N5 121.5(6) . . ?
O1 C6 C7 121.5(6) . . ?
N5 C6 C7 116.9(6) . . ?
C8 C7 C12 119.3(6) . . ?
C8 C7 C6 122.4(6) . . ?
C12 C7 C6 118.2(6) . . ?
O2 C8 C7 124.4(6) . . ?
O2 C8 C9 118.1(7) . . ?
C7 C8 C9 117.5(6) . . ?
O3 C9 C10 124.5(6) . . ?
O3 C9 C8 113.4(6) . . ?
C10 C9 C8 122.1(7) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 121.1(7) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 O4 130.9(11) . . ?
N6 C14 H14 114.6 . . ?
O4 C14 H14 114.6 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O5 125.6(7) . . ?
O6 C17 C18 118.7(7) . . ?
O5 C17 C18 115.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C5 N4 N5 C6 -163.2(6) . . . . ?
Y1 N4 N5 C6 15.3(7) 2_655 . . . ?
O2 Y1 O1 C6 0.1(6) . . . . ?
O6 Y1 O1 C6 92.1(6) 2_655 . . . ?
O5 Y1 O1 C6 -112.4(6) . . . . ?
O1 Y1 O1 C6 173.6(7) 2_655 . . . ?
O4 Y1 O1 C6 -59.9(7) . . . . ?
N4 Y1 O1 C6 158.1(6) 2_655 . . . ?
N1 Y1 O1 C6 46.3(7) 2_655 . . . ?
Y1 Y1 O1 C6 173.6(7) 2_655 . . . ?
O2 Y1 O1 Y1 -173.5(2) . . . 2_655 ?
O6 Y1 O1 Y1 -81.52(19) 2_655 . . 2_655 ?
O5 Y1 O1 Y1 74.03(19) . . . 2_655 ?
O1 Y1 O1 Y1 0.0 2_655 . . 2_655 ?
O4 Y1 O1 Y1 126.5(2) . . . 2_655 ?
N4 Y1 O1 Y1 -15.5(3) 2_655 . . 2_655 ?
N1 Y1 O1 Y1 -127.2(3) 2_655 . . 2_655 ?
O1 Y1 O2 C8 8.9(7) . . . . ?
O6 Y1 O2 C8 -67.9(8) 2_655 . . . ?
O5 Y1 O2 C8 79.8(8) . . . . ?
O1 Y1 O2 C8 -4.3(10) 2_655 . . . ?
O4 Y1 O2 C8 143.7(8) . . . . ?
N4 Y1 O2 C8 -147.3(7) 2_655 . . . ?
N1 Y1 O2 C8 -144.6(8) 2_655 . . . ?
Y1 Y1 O2 C8 4.4(8) 2_655 . . . ?
O2 Y1 O4 C14 -1.7(8) . . . . ?
O1 Y1 O4 C14 57.6(8) . . . . ?
O6 Y1 O4 C14 -68.8(9) 2_655 . . . ?
O5 Y1 O4 C14 112.8(8) . . . . ?
O1 Y1 O4 C14 159.7(7) 2_655 . . . ?
N4 Y1 O4 C14 -146.6(8) 2_655 . . . ?
N1 Y1 O4 C14 -84.2(8) 2_655 . . . ?
Y1 Y1 O4 C14 110.0(8) 2_655 . . . ?
O2 Y1 O5 C17 -112.0(8) . . . . ?
O1 Y1 O5 C17 -42.6(7) . . . . ?
O6 Y1 O5 C17 1.3(9) 2_655 . . . ?
O1 Y1 O5 C17 37.7(7) 2_655 . . . ?
O4 Y1 O5 C17 179.7(8) . . . . ?
N4 Y1 O5 C17 95.2(8) 2_655 . . . ?
N1 Y1 O5 C17 156.1(7) 2_655 . . . ?
Y1 Y1 O5 C17 -2.2(7) 2_655 . . . ?
C4 N1 C1 N2 0.4(11) . . . . ?
Y1 N1 C1 N2 -179.0(6) 2_655 . . . ?
C4 N1 C1 C5 -177.8(6) . . . . ?
Y1 N1 C1 C5 2.8(8) 2_655 . . . ?
C2 N2 C1 N1 -1.9(11) . . . . ?
C2 N2 C1 C5 176.3(6) . . . . ?
C1 N2 C2 C3 1.4(11) . . . . ?
N2 C2 C3 C4 0.6(12) . . . . ?
C1 N1 C4 C3 1.8(11) . . . . ?
Y1 N1 C4 C3 -178.9(6) 2_655 . . . ?
C2 C3 C4 N1 -2.3(12) . . . . ?
N5 N4 C5 N3 -0.5(10) . . . . ?
Y1 N4 C5 N3 -178.9(5) 2_655 . . . ?
N5 N4 C5 C1 174.6(6) . . . . ?
Y1 N4 C5 C1 -3.8(9) 2_655 . . . ?
N1 C1 C5 N4 0.4(10) . . . . ?
N2 C1 C5 N4 -178.0(6) . . . . ?
N1 C1 C5 N3 175.8(6) . . . . ?
N2 C1 C5 N3 -2.6(10) . . . . ?
Y1 O1 C6 N5 171.0(5) . . . . ?
Y1 O1 C6 N5 -16.2(9) 2_655 . . . ?
Y1 O1 C6 C7 -8.1(10) . . . . ?
Y1 O1 C6 C7 164.6(5) 2_655 . . . ?
N4 N5 C6 O1 0.4(9) . . . . ?
N4 N5 C6 C7 179.5(6) . . . . ?
O1 C6 C7 C8 10.8(11) . . . . ?
N5 C6 C7 C8 -168.4(7) . . . . ?
O1 C6 C7 C12 -172.0(7) . . . . ?
N5 C6 C7 C12 8.8(10) . . . . ?
Y1 O2 C8 C7 -8.6(13) . . . . ?
Y1 O2 C8 C9 173.2(5) . . . . ?
C12 C7 C8 O2 179.4(7) . . . . ?
C6 C7 C8 O2 -3.4(12) . . . . ?
C12 C7 C8 C9 -2.4(11) . . . . ?
C6 C7 C8 C9 174.8(6) . . . . ?
C13 O3 C9 C10 8.7(12) . . . . ?
C13 O3 C9 C8 -168.9(7) . . . . ?
O2 C8 C9 O3 -2.1(10) . . . . ?
C7 C8 C9 O3 179.6(7) . . . . ?
O2 C8 C9 C10 -179.7(7) . . . . ?
C7 C8 C9 C10 2.0(11) . . . . ?
O3 C9 C10 C11 -177.6(8) . . . . ?
C8 C9 C10 C11 -0.2(12) . . . . ?
C9 C10 C11 C12 -1.2(13) . . . . ?
C10 C11 C12 C7 0.7(12) . . . . ?
C8 C7 C12 C11 1.1(11) . . . . ?
C6 C7 C12 C11 -176.1(7) . . . . ?
C16 N6 C14 O4 -176.8(10) . . . . ?
C15 N6 C14 O4 -41.1(18) . . . . ?
Y1 O4 C14 N6 -133.3(11) . . . . ?
Y1 O6 C17 O5 -12.7(12) 2_655 . . . ?
Y1 O6 C17 C18 168.9(6) 2_655 . . . ?
Y1 O5 C17 O6 9.1(13) . . . . ?
Y1 O5 C17 C18 -172.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.119
