# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1838838'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H90 N14 O22 Y4'
_chemical_formula_weight         2291.58

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.6193(12)
_cell_length_b                   13.9947(13)
_cell_length_c                   29.464(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.116(2)
_cell_angle_gamma                90.00
_cell_volume                     5137.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6981
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7375
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            50775
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.61
_reflns_number_total             11762
_reflns_number_gt                7486
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0471P)²+2.0825P] 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         11762
_refine_ls_number_parameters     672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.004
_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 0.53439(3) 0.63186(2) -0.002972(11) 0.02317(9) Uani 1 1 d . . .
Y2 Y 0.71023(3) 0.48648(2) 0.072114(11) 0.02369(9) Uani 1 1 d . . .
O1 O 0.42180(17) 0.63217(16) -0.07415(7) 0.0260(5) Uani 1 1 d . . .
O2 O 0.6797(2) 0.6885(2) -0.31874(8) 0.0447(7) Uani 1 1 d . . .
O3 O 0.71775(18) 0.63507(16) 0.03317(7) 0.0260(5) Uani 1 1 d . . .
O4 O 1.1731(2) 1.10452(19) 0.07381(8) 0.0424(7) Uani 1 1 d . . .
O5 O 0.55826(18) 0.58299(16) 0.07548(7) 0.0276(6) Uani 1 1 d . . .
O6 O 0.1523(2) 0.5143(2) 0.27898(11) 0.0604(9) Uani 1 1 d . . .
O7 O 0.56074(19) 0.78492(17) -0.02713(8) 0.0323(6) Uani 1 1 d . . .
O8 O 0.40250(19) 0.72536(18) 0.02099(8) 0.0328(6) Uani 1 1 d . . .
O9 O 0.82247(19) 0.44180(18) 0.02126(8) 0.0329(6) Uani 1 1 d . . .
O10 O 0.82282(19) 0.37436(17) 0.11003(8) 0.0329(6) Uani 1 1 d . . .
O11 O 0.39578(17) 0.52426(16) -0.00171(7) 0.0230(5) Uani 1 1 d . . .
H11 H 0.3533 0.5383 0.0234 0.028 Uiso 1 1 calc R . .
N1 N 0.6353(2) 0.61091(19) -0.07112(9) 0.0248(6) Uani 1 1 d . . .
N2 N 0.6008(2) 0.6842(2) -0.23403(10) 0.0316(7) Uani 1 1 d . . .
N3 N 0.8708(2) 0.5874(2) 0.10431(9) 0.0273(7) Uani 1 1 d . . .
N4 N 1.0266(2) 0.9037(2) 0.10373(10) 0.0331(7) Uani 1 1 d . . .
N5 N 0.6786(2) 0.5182(2) 0.15262(10) 0.0296(7) Uani 1 1 d . . .
N6 N 0.3954(3) 0.5858(2) 0.24125(10) 0.0380(8) Uani 1 1 d . . .
C1 C 0.5751(3) 0.6373(2) -0.11170(11) 0.0241(7) Uani 1 1 d . . .
C2 C 0.4637(3) 0.6565(2) -0.11180(11) 0.0241(8) Uani 1 1 d . . .
C3 C 0.4062(3) 0.6967(3) -0.15004(11) 0.0308(8) Uani 1 1 d . . .
H3 H 0.3344 0.7165 -0.1494 0.037 Uiso 1 1 calc R . .
C4 C 0.4508(3) 0.7095(3) -0.19030(12) 0.0319(9) Uani 1 1 d . . .
H4 H 0.4089 0.7389 -0.2162 0.038 Uiso 1 1 calc R . .
C5 C 0.5541(3) 0.6804(3) -0.19332(11) 0.0293(8) Uani 1 1 d . . .
C6 C 0.6206(3) 0.6461(2) -0.15302(11) 0.0258(8) Uani 1 1 d . . .
C7 C 0.7285(3) 0.6200(2) -0.15061(12) 0.0292(8) Uani 1 1 d . . .
H7 H 0.7616 0.6228 -0.1774 0.035 Uiso 1 1 calc R . .
C8 C 0.7863(3) 0.5905(3) -0.10987(12) 0.0305(8) Uani 1 1 d . . .
H8 H 0.8590 0.5714 -0.1084 0.037 Uiso 1 1 calc R . .
C9 C 0.7377(3) 0.5887(2) -0.07039(12) 0.0282(8) Uani 1 1 d . . .
H9 H 0.7797 0.5708 -0.0420 0.034 Uiso 1 1 calc R . .
C10 C 0.5390(3) 0.6727(3) -0.27230(12) 0.0342(9) Uani 1 1 d . . .
H10 H 0.4649 0.6627 -0.2716 0.041 Uiso 1 1 calc R . .
C11 C 0.5738(3) 0.6740(3) -0.31646(12) 0.0346(9) Uani 1 1 d . . .
C12 C 0.5184(3) 0.6627(3) -0.35926(12) 0.0390(10) Uani 1 1 d . . .
H12 H 0.4435 0.6514 -0.3671 0.047 Uiso 1 1 calc R . .
C13 C 0.5932(4) 0.6710(3) -0.39035(13) 0.0422(10) Uani 1 1 d . . .
H13 H 0.5787 0.6671 -0.4229 0.051 Uiso 1 1 calc R . .
C14 C 0.6869(4) 0.6853(3) -0.36448(13) 0.0481(11) Uani 1 1 d . . .
H14 H 0.7523 0.6926 -0.3763 0.058 Uiso 1 1 calc R . .
C15 C 0.8721(3) 0.6775(3) 0.08639(11) 0.0255(8) Uani 1 1 d . . .
C16 C 0.7909(3) 0.6998(2) 0.04793(11) 0.0262(8) Uani 1 1 d . . .
C17 C 0.7933(3) 0.7895(3) 0.02873(11) 0.0289(8) Uani 1 1 d . . .
H17 H 0.7411 0.8059 0.0030 0.035 Uiso 1 1 calc R . .
C18 C 0.8711(3) 0.8570(3) 0.04631(12) 0.0310(8) Uani 1 1 d . . .
H18 H 0.8697 0.9181 0.0322 0.037 Uiso 1 1 calc R . .
C19 C 0.9490(3) 0.8380(3) 0.08307(12) 0.0297(8) Uani 1 1 d . . .
C20 C 0.9507(3) 0.7463(2) 0.10410(11) 0.0268(8) Uani 1 1 d . . .
C21 C 1.0281(3) 0.7182(3) 0.14126(12) 0.0351(9) Uani 1 1 d . . .
H21 H 1.0813 0.7623 0.1546 0.042 Uiso 1 1 calc R . .
C22 C 1.0268(3) 0.6276(3) 0.15810(13) 0.0381(9) Uani 1 1 d . . .
H22 H 1.0796 0.6076 0.1829 0.046 Uiso 1 1 calc R . .
C23 C 0.9472(3) 0.5647(3) 0.13847(13) 0.0351(9) Uani 1 1 d . . .
H23 H 0.9479 0.5017 0.1504 0.042 Uiso 1 1 calc R . .
C24 C 1.0602(3) 0.9697(3) 0.07998(12) 0.0330(9) Uani 1 1 d . . .
H24 H 1.0358 0.9727 0.0478 0.040 Uiso 1 1 calc R . .
C25 C 1.1348(3) 1.0396(3) 0.10164(12) 0.0332(9) Uani 1 1 d . . .
C26 C 1.1766(3) 1.0576(3) 0.14555(14) 0.0443(10) Uani 1 1 d . . .
H26 H 1.1618 1.0233 0.1717 0.053 Uiso 1 1 calc R . .
C27 C 1.2460(3) 1.1361(3) 0.14594(14) 0.0462(11) Uani 1 1 d . . .
H27 H 1.2877 1.1647 0.1721 0.055 Uiso 1 1 calc R . .
C28 C 1.2414(3) 1.1627(3) 0.10172(14) 0.0442(10) Uani 1 1 d . . .
H28 H 1.2801 1.2144 0.0915 0.053 Uiso 1 1 calc R . .
C29 C 0.5792(3) 0.5554(2) 0.15564(12) 0.0283(8) Uani 1 1 d . . .
C30 C 0.5152(3) 0.5863(2) 0.11387(11) 0.0253(8) Uani 1 1 d . . .
C31 C 0.4127(3) 0.6185(2) 0.11593(12) 0.0293(8) Uani 1 1 d . . .
H31 H 0.3691 0.6409 0.0888 0.035 Uiso 1 1 calc R . .
C32 C 0.3717(3) 0.6186(3) 0.15789(13) 0.0343(9) Uani 1 1 d . . .
H32 H 0.3000 0.6393 0.1580 0.041 Uiso 1 1 calc R . .
C33 C 0.4317(3) 0.5900(3) 0.19832(12) 0.0319(9) Uani 1 1 d . . .
C34 C 0.5394(3) 0.5602(3) 0.19799(12) 0.0317(9) Uani 1 1 d . . .
C35 C 0.6087(3) 0.5295(3) 0.23779(12) 0.0384(10) Uani 1 1 d . . .
H35 H 0.5864 0.5337 0.2670 0.046 Uiso 1 1 calc R . .
C36 C 0.7070(3) 0.4939(3) 0.23411(13) 0.0431(10) Uani 1 1 d . . .
H36 H 0.7542 0.4735 0.2607 0.052 Uiso 1 1 calc R . .
C37 C 0.7384(3) 0.4875(3) 0.19050(12) 0.0391(10) Uani 1 1 d . . .
H37 H 0.8060 0.4597 0.1883 0.047 Uiso 1 1 calc R . .
C38 C 0.2994(3) 0.5574(3) 0.24181(13) 0.0404(10) Uani 1 1 d . . .
H38 H 0.2557 0.5405 0.2137 0.048 Uiso 1 1 calc R . .
C39 C 0.2555(3) 0.5502(3) 0.28390(15) 0.0449(11) Uani 1 1 d . . .
C40 C 0.2936(4) 0.5660(3) 0.32835(15) 0.0539(12) Uani 1 1 d . . .
H40 H 0.3625 0.5900 0.3409 0.065 Uiso 1 1 calc R . .
C41 C 0.2091(5) 0.5392(4) 0.35316(18) 0.0661(15) Uani 1 1 d . . .
H41 H 0.2109 0.5427 0.3855 0.079 Uiso 1 1 calc R . .
C42 C 0.1281(5) 0.5088(4) 0.32232(18) 0.0674(16) Uani 1 1 d . . .
H42 H 0.0618 0.4861 0.3295 0.081 Uiso 1 1 calc R . .
C43 C 0.5358(4) 0.9317(3) -0.06693(16) 0.0589(13) Uani 1 1 d . . .
H43A H 0.6064 0.9560 -0.0530 0.088 Uiso 1 1 calc R . .
H43B H 0.4838 0.9842 -0.0706 0.088 Uiso 1 1 calc R . .
H43C H 0.5407 0.9040 -0.0971 0.088 Uiso 1 1 calc R . .
C44 C 0.4999(3) 0.8562(3) -0.03634(13) 0.0373(9) Uani 1 1 d . . .
C45 C 0.4031(3) 0.8696(3) -0.01955(14) 0.0445(10) Uani 1 1 d . . .
H45 H 0.3634 0.9262 -0.0281 0.053 Uiso 1 1 calc R . .
C46 C 0.3617(3) 0.8049(3) 0.00893(13) 0.0358(9) Uani 1 1 d . . .
C47 C 0.2606(3) 0.8321(3) 0.02802(15) 0.0504(11) Uani 1 1 d . . .
H47A H 0.1992 0.7967 0.0115 0.076 Uiso 1 1 calc R . .
H47B H 0.2477 0.9008 0.0240 0.076 Uiso 1 1 calc R . .
H47C H 0.2696 0.8161 0.0608 0.076 Uiso 1 1 calc R . .
C48 C 0.9473(3) 0.3748(3) -0.02147(14) 0.0497(11) Uani 1 1 d . . .
H48A H 0.8904 0.3759 -0.0483 0.075 Uiso 1 1 calc R . .
H48B H 0.9878 0.3151 -0.0213 0.075 Uiso 1 1 calc R . .
H48C H 0.9957 0.4291 -0.0230 0.075 Uiso 1 1 calc R . .
C49 C 0.8979(3) 0.3817(3) 0.02189(13) 0.0340(9) Uani 1 1 d . . .
C50 C 0.9367(3) 0.3233(3) 0.05833(13) 0.0394(10) Uani 1 1 d . . .
H50 H 0.9929 0.2804 0.0545 0.047 Uiso 1 1 calc R . .
C51 C 0.8992(3) 0.3224(3) 0.10068(13) 0.0352(9) Uani 1 1 d . . .
C52 C 0.9523(4) 0.2587(3) 0.13825(15) 0.0570(12) Uani 1 1 d . . .
H52A H 0.9871 0.2978 0.1640 0.086 Uiso 1 1 calc R . .
H52B H 1.0063 0.2192 0.1267 0.086 Uiso 1 1 calc R . .
H52C H 0.8984 0.2175 0.1488 0.086 Uiso 1 1 calc R . .
N7 N 1.0499(6) 0.8538(5) 0.2436(2) 0.127(2) Uani 1 1 d . . .
C53 C 0.9776(7) 0.8019(6) 0.2446(2) 0.099(2) Uani 1 1 d . . .
C54 C 0.8887(5) 0.7339(6) 0.24711(19) 0.102(2) Uani 1 1 d . . .
H54A H 0.9130 0.6840 0.2697 0.153 Uiso 1 1 calc R . .
H54B H 0.8665 0.7047 0.2169 0.153 Uiso 1 1 calc R . .
H54C H 0.8278 0.7681 0.2564 0.153 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
Y1 O7 2.298(2) . ?
Y1 O11 2.313(2) . ?
Y1 O8 2.314(2) . ?
Y1 O1 2.340(2) . ?
Y1 O11 2.352(2) 3_665 ?
Y1 O5 2.383(2) . ?
Y1 O3 2.389(2) . ?
Y1 N1 2.559(3) . ?
Y1 Y2 3.5216(5) . ?
Y1 Y2 3.7986(5) 3_665 ?
Y1 Y1 3.8017(7) 3_665 ?
Y2 O10 2.286(2) . ?
Y2 O11 2.288(2) 3_665 ?
Y2 O9 2.305(2) . ?
Y2 O1 2.360(2) 3_665 ?
Y2 O5 2.360(2) . ?
Y2 O3 2.384(2) . ?
Y2 N5 2.506(3) . ?
Y2 N3 2.528(3) . ?
Y2 Y1 3.7987(5) 3_665 ?
O1 C2 1.346(4) . ?
O1 Y2 2.360(2) 3_665 ?
O2 C11 1.364(4) . ?
O2 C14 1.366(4) . ?
O3 C16 1.318(4) . ?
O4 C28 1.362(4) . ?
O4 C25 1.363(4) . ?
O5 C30 1.331(4) . ?
O6 C42 1.361(5) . ?
O6 C39 1.382(5) . ?
O7 C44 1.261(4) . ?
O8 C46 1.254(4) . ?
O9 C49 1.269(4) . ?
O10 C51 1.272(4) . ?
O11 Y2 2.288(2) 3_665 ?
O11 Y1 2.352(2) 3_665 ?
O11 H11 1.0000 . ?
N1 C9 1.327(4) . ?
N1 C1 1.362(4) . ?
N2 C10 1.275(4) . ?
N2 C5 1.419(4) . ?
N3 C23 1.317(4) . ?
N3 C15 1.368(4) . ?
N4 C24 1.271(4) . ?
N4 C19 1.410(4) . ?
N5 C37 1.316(5) . ?
N5 C29 1.373(4) . ?
N6 C38 1.278(5) . ?
N6 C33 1.413(4) . ?
C1 C2 1.430(5) . ?
C1 C6 1.431(4) . ?
C2 C3 1.362(5) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.438(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(5) . ?
C12 C13 1.421(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.317(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.421(5) . ?
C15 C16 1.437(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(5) . ?
C20 C21 1.403(5) . ?
C21 C22 1.363(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.436(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.341(5) . ?
C26 C27 1.405(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.347(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.419(4) . ?
C29 C30 1.429(5) . ?
C30 C31 1.379(5) . ?
C31 C32 1.414(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.423(5) . ?
C34 C35 1.414(5) . ?
C35 C36 1.358(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.439(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.340(6) . ?
C40 C41 1.435(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.326(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.505(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.402(5) . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.522(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.511(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.376(5) . ?
C50 C51 1.403(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.495(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.171(9) . ?
C53 C54 1.481(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O7 Y1 O11 139.36(8) . . ?
O7 Y1 O8 73.37(9) . . ?
O11 Y1 O8 77.34(8) . . ?
O7 Y1 O1 79.49(8) . . ?
O11 Y1 O1 70.26(7) . . ?
O8 Y1 O1 84.74(8) . . ?
O7 Y1 O11 144.38(8) . 3_665 ?
O11 Y1 O11 70.82(9) . 3_665 ?
O8 Y1 O11 142.05(8) . 3_665 ?
O1 Y1 O11 102.89(8) . 3_665 ?
O7 Y1 O5 124.45(8) . . ?
O11 Y1 O5 77.13(8) . . ?
O8 Y1 O5 81.53(8) . . ?
O1 Y1 O5 146.66(8) . . ?
O11 Y1 O5 71.82(7) 3_665 . ?
O7 Y1 O3 86.74(8) . . ?
O11 Y1 O3 133.36(8) . . ?
O8 Y1 O3 123.10(8) . . ?
O1 Y1 O3 143.82(7) . . ?
O11 Y1 O3 70.36(8) 3_665 . ?
O5 Y1 O3 66.95(7) . . ?
O7 Y1 N1 75.48(8) . . ?
O11 Y1 N1 114.18(8) . . ?
O8 Y1 N1 140.86(9) . . ?
O1 Y1 N1 66.65(8) . . ?
O11 Y1 N1 73.21(8) 3_665 . ?
O5 Y1 N1 136.55(8) . . ?
O3 Y1 N1 77.58(8) . . ?
O7 Y1 Y2 128.71(6) . . ?
O11 Y1 Y2 90.95(6) . . ?
O8 Y1 Y2 123.17(6) . . ?
O1 Y1 Y2 142.85(6) . . ?
O11 Y1 Y2 39.96(5) 3_665 . ?
O5 Y1 Y2 41.82(5) . . ?
O3 Y1 Y2 42.40(5) . . ?
N1 Y1 Y2 94.85(6) . . ?
O7 Y1 Y2 112.67(6) . 3_665 ?
O11 Y1 Y2 34.14(5) . 3_665 ?
O8 Y1 Y2 81.23(6) . 3_665 ?
O1 Y1 Y2 36.25(5) . 3_665 ?
O11 Y1 Y2 83.77(5) 3_665 3_665 ?
O5 Y1 Y2 111.23(6) . 3_665 ?
O3 Y1 Y2 153.44(5) . 3_665 ?
N1 Y1 Y2 89.55(6) . 3_665 ?
Y2 Y1 Y2 117.559(12) . 3_665 ?
O7 Y1 Y1 164.68(6) . 3_665 ?
O11 Y1 Y1 35.75(5) . 3_665 ?
O8 Y1 Y1 110.76(6) . 3_665 ?
O1 Y1 Y1 86.13(6) . 3_665 ?
O11 Y1 Y1 35.07(5) 3_665 3_665 ?
O5 Y1 Y1 70.82(6) . 3_665 ?
O3 Y1 Y1 102.11(6) . 3_665 ?
N1 Y1 Y1 94.04(6) . 3_665 ?
Y2 Y1 Y1 62.353(11) . 3_665 ?
Y2 Y1 Y1 55.206(10) 3_665 3_665 ?
O10 Y2 O11 128.80(8) . 3_665 ?
O10 Y2 O9 74.52(8) . . ?
O11 Y2 O9 73.98(8) 3_665 . ?
O10 Y2 O1 83.76(8) . 3_665 ?
O11 Y2 O1 70.31(7) 3_665 3_665 ?
O9 Y2 O1 109.55(8) . 3_665 ?
O10 Y2 O5 144.93(8) . . ?
O11 Y2 O5 73.36(8) 3_665 . ?
O9 Y2 O5 140.30(8) . . ?
O1 Y2 O5 79.63(8) 3_665 . ?
O10 Y2 O3 139.89(8) . . ?
O11 Y2 O3 71.53(8) 3_665 . ?
O9 Y2 O3 81.28(8) . . ?
O1 Y2 O3 135.08(8) 3_665 . ?
O5 Y2 O3 67.40(8) . . ?
O10 Y2 N5 80.73(9) . . ?
O11 Y2 N5 135.37(9) 3_665 . ?
O9 Y2 N5 150.39(9) . . ?
O1 Y2 N5 83.19(8) 3_665 . ?
O5 Y2 N5 66.84(9) . . ?
O3 Y2 N5 109.01(9) . . ?
O10 Y2 N3 78.50(9) . . ?
O11 Y2 N3 134.08(8) 3_665 . ?
O9 Y2 N3 81.76(9) . . ?
O1 Y2 N3 155.60(8) 3_665 . ?
O5 Y2 N3 105.85(9) . . ?
O3 Y2 N3 66.60(8) . . ?
N5 Y2 N3 77.56(9) . . ?
O10 Y2 Y1 169.90(6) . . ?
O11 Y2 Y1 41.30(6) 3_665 . ?
O9 Y2 Y1 98.01(6) . . ?
O1 Y2 Y1 92.60(6) 3_665 . ?
O5 Y2 Y1 42.32(5) . . ?
O3 Y2 Y1 42.52(5) . . ?
N5 Y2 Y1 108.26(7) . . ?
N3 Y2 Y1 107.52(7) . . ?
O10 Y2 Y1 110.62(6) . 3_665 ?
O11 Y2 Y1 34.56(5) 3_665 3_665 ?
O9 Y2 Y1 93.67(6) . 3_665 ?
O1 Y2 Y1 35.89(5) 3_665 3_665 ?
O5 Y2 Y1 71.06(6) . 3_665 ?
O3 Y2 Y1 102.30(5) . 3_665 ?
N5 Y2 Y1 110.30(7) . 3_665 ?
N3 Y2 Y1 168.45(6) . 3_665 ?
Y1 Y2 Y1 62.441(12) . 3_665 ?
C2 O1 Y1 118.5(2) . . ?
C2 O1 Y2 124.76(19) . 3_665 ?
Y1 O1 Y2 107.87(8) . 3_665 ?
C11 O2 C14 105.2(3) . . ?
C16 O3 Y2 121.4(2) . . ?
C16 O3 Y1 137.6(2) . . ?
Y2 O3 Y1 95.08(8) . . ?
C28 O4 C25 106.6(3) . . ?
C30 O5 Y2 120.0(2) . . ?
C30 O5 Y1 143.9(2) . . ?
Y2 O5 Y1 95.86(7) . . ?
C42 O6 C39 105.7(4) . . ?
C44 O7 Y1 133.7(2) . . ?
C46 O8 Y1 134.3(2) . . ?
C49 O9 Y2 135.0(2) . . ?
C51 O10 Y2 136.1(2) . . ?
Y2 O11 Y1 111.29(8) 3_665 . ?
Y2 O11 Y1 98.74(8) 3_665 3_665 ?
Y1 O11 Y1 109.18(9) . 3_665 ?
Y2 O11 H11 112.3 3_665 . ?
Y1 O11 H11 112.3 . . ?
Y1 O11 H11 112.3 3_665 . ?
C9 N1 C1 119.0(3) . . ?
C9 N1 Y1 128.2(2) . . ?
C1 N1 Y1 112.4(2) . . ?
C10 N2 C5 117.7(3) . . ?
C23 N3 C15 117.7(3) . . ?
C23 N3 Y2 126.8(2) . . ?
C15 N3 Y2 115.3(2) . . ?
C24 N4 C19 120.4(3) . . ?
C37 N5 C29 118.4(3) . . ?
C37 N5 Y2 126.1(2) . . ?
C29 N5 Y2 114.4(2) . . ?
C38 N6 C33 117.8(3) . . ?
N1 C1 C2 117.6(3) . . ?
N1 C1 C6 121.8(3) . . ?
C2 C1 C6 120.6(3) . . ?
O1 C2 C3 123.9(3) . . ?
O1 C2 C1 117.7(3) . . ?
C3 C2 C1 118.3(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 N2 124.5(3) . . ?
C4 C5 C6 118.9(3) . . ?
N2 C5 C6 116.6(3) . . ?
C7 C6 C5 124.7(3) . . ?
C7 C6 C1 116.9(3) . . ?
C5 C6 C1 118.4(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 122.5(3) . . ?
N1 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N2 C10 C11 124.5(4) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C12 C11 O2 109.7(3) . . ?
C12 C11 C10 131.0(4) . . ?
O2 C11 C10 119.2(3) . . ?
C11 C12 C13 107.1(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
C14 C13 C12 105.5(3) . . ?
C14 C13 H13 127.3 . . ?
C12 C13 H13 127.3 . . ?
C13 C14 O2 112.5(4) . . ?
C13 C14 H14 123.8 . . ?
O2 C14 H14 123.8 . . ?
N3 C15 C20 122.2(3) . . ?
N3 C15 C16 117.1(3) . . ?
C20 C15 C16 120.7(3) . . ?
O3 C16 C17 123.4(3) . . ?
O3 C16 C15 119.0(3) . . ?
C17 C16 C15 117.6(3) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 N4 125.3(3) . . ?
C18 C19 C20 118.6(3) . . ?
N4 C19 C20 116.0(3) . . ?
C21 C20 C15 117.1(3) . . ?
C21 C20 C19 123.5(3) . . ?
C15 C20 C19 119.3(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 124.0(4) . . ?
N3 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N4 C24 C25 120.1(3) . . ?
N4 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 O4 109.4(3) . . ?
C26 C25 C24 133.4(3) . . ?
O4 C25 C24 117.2(3) . . ?
C25 C26 C27 107.7(4) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
C28 C27 C26 106.1(4) . . ?
C28 C27 H27 127.0 . . ?
C26 C27 H27 127.0 . . ?
C27 C28 O4 110.2(3) . . ?
C27 C28 H28 124.9 . . ?
O4 C28 H28 124.9 . . ?
N5 C29 C34 122.0(3) . . ?
N5 C29 C30 117.2(3) . . ?
C34 C29 C30 120.8(3) . . ?
O5 C30 C31 124.1(3) . . ?
O5 C30 C29 118.0(3) . . ?
C31 C30 C29 117.9(3) . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 N6 125.4(3) . . ?
C32 C33 C34 118.5(3) . . ?
N6 C33 C34 116.1(3) . . ?
C35 C34 C29 117.1(3) . . ?
C35 C34 C33 123.3(3) . . ?
C29 C34 C33 119.5(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N5 C37 C36 123.2(4) . . ?
N5 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N6 C38 C39 121.8(4) . . ?
N6 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 O6 110.4(4) . . ?
C40 C39 C38 134.7(4) . . ?
O6 C39 C38 114.8(4) . . ?
C39 C40 C41 105.9(5) . . ?
C39 C40 H40 127.0 . . ?
C41 C40 H40 127.0 . . ?
C42 C41 C40 106.8(4) . . ?
C42 C41 H41 126.6 . . ?
C40 C41 H41 126.6 . . ?
C41 C42 O6 111.2(4) . . ?
C41 C42 H42 124.4 . . ?
O6 C42 H42 124.4 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 C45 124.4(3) . . ?
O7 C44 C43 116.9(4) . . ?
C45 C44 C43 118.7(4) . . ?
C46 C45 C44 123.9(4) . . ?
C46 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
O8 C46 C45 124.9(4) . . ?
O8 C46 C47 116.6(4) . . ?
C45 C46 C47 118.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 C50 125.3(3) . . ?
O9 C49 C48 116.0(3) . . ?
C50 C49 C48 118.6(3) . . ?
C49 C50 C51 124.8(4) . . ?
C49 C50 H50 117.6 . . ?
C51 C50 H50 117.6 . . ?
O10 C51 C50 124.2(4) . . ?
O10 C51 C52 116.5(3) . . ?
C50 C51 C52 119.3(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 177.9(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
O7 Y1 Y2 O10 -118.9(3) . . . . ?
O11 Y1 Y2 O10 70.7(3) . . . . ?
O8 Y1 Y2 O10 146.1(3) . . . . ?
O1 Y1 Y2 O10 13.2(4) . . . . ?
O11 Y1 Y2 O10 12.8(3) 3_665 . . . ?
O5 Y1 Y2 O10 140.0(4) . . . . ?
O3 Y1 Y2 O10 -109.3(3) . . . . ?
N1 Y1 Y2 O10 -43.7(3) . . . . ?
Y2 Y1 Y2 O10 48.4(3) 3_665 . . . ?
Y1 Y1 Y2 O10 48.3(3) 3_665 . . . ?
O7 Y1 Y2 O11 -131.72(11) . . . 3_665 ?
O11 Y1 Y2 O11 57.90(11) . . . 3_665 ?
O8 Y1 Y2 O11 133.37(11) . . . 3_665 ?
O1 Y1 Y2 O11 0.41(12) . . . 3_665 ?
O5 Y1 Y2 O11 127.25(11) . . . 3_665 ?
O3 Y1 Y2 O11 -122.06(11) . . . 3_665 ?
N1 Y1 Y2 O11 -56.46(10) . . . 3_665 ?
Y2 Y1 Y2 O11 35.57(8) 3_665 . . 3_665 ?
Y1 Y1 Y2 O11 35.57(8) 3_665 . . 3_665 ?
O7 Y1 Y2 O9 -77.32(10) . . . . ?
O11 Y1 Y2 O9 112.30(8) . . . . ?
O8 Y1 Y2 O9 -172.24(10) . . . . ?
O1 Y1 Y2 O9 54.81(11) . . . . ?
O11 Y1 Y2 O9 54.40(10) 3_665 . . . ?
O5 Y1 Y2 O9 -178.35(11) . . . . ?
O3 Y1 Y2 O9 -67.67(10) . . . . ?
N1 Y1 Y2 O9 -2.06(9) . . . . ?
Y2 Y1 Y2 O9 89.97(6) 3_665 . . . ?
Y1 Y1 Y2 O9 89.97(6) 3_665 . . . ?
O7 Y1 Y2 O1 172.52(9) . . . 3_665 ?
O11 Y1 Y2 O1 2.14(7) . . . 3_665 ?
O8 Y1 Y2 O1 77.60(9) . . . 3_665 ?
O1 Y1 Y2 O1 -55.35(12) . . . 3_665 ?
O11 Y1 Y2 O1 -55.77(9) 3_665 . . 3_665 ?
O5 Y1 Y2 O1 71.49(10) . . . 3_665 ?
O3 Y1 Y2 O1 -177.83(9) . . . 3_665 ?
N1 Y1 Y2 O1 -112.22(8) . . . 3_665 ?
Y2 Y1 Y2 O1 -20.19(5) 3_665 . . 3_665 ?
Y1 Y1 Y2 O1 -20.19(5) 3_665 . . 3_665 ?
O7 Y1 Y2 O5 101.03(11) . . . . ?
O11 Y1 Y2 O5 -69.35(10) . . . . ?
O8 Y1 Y2 O5 6.11(11) . . . . ?
O1 Y1 Y2 O5 -126.84(12) . . . . ?
O11 Y1 Y2 O5 -127.25(11) 3_665 . . . ?
O3 Y1 Y2 O5 110.68(11) . . . . ?
N1 Y1 Y2 O5 176.29(10) . . . . ?
Y2 Y1 Y2 O5 -91.68(8) 3_665 . . . ?
Y1 Y1 Y2 O5 -91.68(8) 3_665 . . . ?
O7 Y1 Y2 O3 -9.66(10) . . . . ?
O11 Y1 Y2 O3 179.97(9) . . . . ?
O8 Y1 Y2 O3 -104.57(11) . . . . ?
O1 Y1 Y2 O3 122.47(11) . . . . ?
O11 Y1 Y2 O3 122.06(11) 3_665 . . . ?
O5 Y1 Y2 O3 -110.68(11) . . . . ?
N1 Y1 Y2 O3 65.60(10) . . . . ?
Y2 Y1 Y2 O3 157.64(8) 3_665 . . . ?
Y1 Y1 Y2 O3 157.63(8) 3_665 . . . ?
O7 Y1 Y2 N5 88.83(10) . . . . ?
O11 Y1 Y2 N5 -81.54(9) . . . . ?
O8 Y1 Y2 N5 -6.08(10) . . . . ?
O1 Y1 Y2 N5 -139.04(11) . . . . ?
O11 Y1 Y2 N5 -139.45(10) 3_665 . . . ?
O5 Y1 Y2 N5 -12.19(11) . . . . ?
O3 Y1 Y2 N5 98.49(10) . . . . ?
N1 Y1 Y2 N5 164.09(9) . . . . ?
Y2 Y1 Y2 N5 -103.87(7) 3_665 . . . ?
Y1 Y1 Y2 N5 -103.88(7) 3_665 . . . ?
O7 Y1 Y2 N3 6.52(10) . . . . ?
O11 Y1 Y2 N3 -163.86(8) . . . . ?
O8 Y1 Y2 N3 -88.40(10) . . . . ?
O1 Y1 Y2 N3 138.65(10) . . . . ?
O11 Y1 Y2 N3 138.24(10) 3_665 . . . ?
O5 Y1 Y2 N3 -94.51(10) . . . . ?
O3 Y1 Y2 N3 16.17(10) . . . . ?
N1 Y1 Y2 N3 81.78(9) . . . . ?
Y2 Y1 Y2 N3 173.81(6) 3_665 . . . ?
Y1 Y1 Y2 N3 173.81(6) 3_665 . . . ?
O7 Y1 Y2 Y1 -167.29(8) . . . 3_665 ?
O11 Y1 Y2 Y1 22.33(5) . . . 3_665 ?
O8 Y1 Y2 Y1 97.79(8) . . . 3_665 ?
O1 Y1 Y2 Y1 -35.16(8) . . . 3_665 ?
O11 Y1 Y2 Y1 -35.57(8) 3_665 . . 3_665 ?
O5 Y1 Y2 Y1 91.68(8) . . . 3_665 ?
O3 Y1 Y2 Y1 -157.63(8) . . . 3_665 ?
N1 Y1 Y2 Y1 -92.03(6) . . . 3_665 ?
Y2 Y1 Y2 Y1 0.0 3_665 . . 3_665 ?
O7 Y1 O1 C2 54.7(2) . . . . ?
O11 Y1 O1 C2 -152.8(2) . . . . ?
O8 Y1 O1 C2 128.8(2) . . . . ?
O11 Y1 O1 C2 -88.9(2) 3_665 . . . ?
O5 Y1 O1 C2 -165.4(2) . . . . ?
O3 Y1 O1 C2 -14.7(3) . . . . ?
N1 Y1 O1 C2 -23.9(2) . . . . ?
Y2 Y1 O1 C2 -89.2(2) . . . . ?
Y2 Y1 O1 C2 -148.9(3) 3_665 . . . ?
Y1 Y1 O1 C2 -119.9(2) 3_665 . . . ?
O7 Y1 O1 Y2 -156.34(10) . . . 3_665 ?
O11 Y1 O1 Y2 -3.91(8) . . . 3_665 ?
O8 Y1 O1 Y2 -82.32(9) . . . 3_665 ?
O11 Y1 O1 Y2 59.98(9) 3_665 . . 3_665 ?
O5 Y1 O1 Y2 -16.45(18) . . . 3_665 ?
O3 Y1 O1 Y2 134.24(11) . . . 3_665 ?
N1 Y1 O1 Y2 125.06(11) . . . 3_665 ?
Y2 Y1 O1 Y2 59.71(12) . . . 3_665 ?
Y1 Y1 O1 Y2 28.96(7) 3_665 . . 3_665 ?
O10 Y2 O3 C16 -37.6(3) . . . . ?
O11 Y2 O3 C16 -166.6(2) 3_665 . . . ?
O9 Y2 O3 C16 -90.6(2) . . . . ?
O1 Y2 O3 C16 160.4(2) 3_665 . . . ?
O5 Y2 O3 C16 114.3(2) . . . . ?
N5 Y2 O3 C16 60.7(2) . . . . ?
N3 Y2 O3 C16 -5.9(2) . . . . ?
Y1 Y2 O3 C16 157.3(2) . . . . ?
Y1 Y2 O3 C16 177.5(2) 3_665 . . . ?
O10 Y2 O3 Y1 165.11(9) . . . . ?
O11 Y2 O3 Y1 36.14(7) 3_665 . . . ?
O9 Y2 O3 Y1 112.08(9) . . . . ?
O1 Y2 O3 Y1 3.08(13) 3_665 . . . ?
O5 Y2 O3 Y1 -43.02(7) . . . . ?
N5 Y2 O3 Y1 -96.59(9) . . . . ?
N3 Y2 O3 Y1 -163.18(10) . . . . ?
Y1 Y2 O3 Y1 20.20(7) 3_665 . . . ?
O7 Y1 O3 C16 21.7(3) . . . . ?
O11 Y1 O3 C16 -150.8(3) . . . . ?
O8 Y1 O3 C16 -46.0(3) . . . . ?
O1 Y1 O3 C16 89.0(3) . . . . ?
O11 Y1 O3 C16 174.0(3) 3_665 . . . ?
O5 Y1 O3 C16 -108.0(3) . . . . ?
N1 Y1 O3 C16 97.6(3) . . . . ?
Y2 Y1 O3 C16 -150.7(3) . . . . ?
Y2 Y1 O3 C16 160.3(2) 3_665 . . . ?
Y1 Y1 O3 C16 -170.9(3) 3_665 . . . ?
O7 Y1 O3 Y2 172.47(8) . . . . ?
O11 Y1 O3 Y2 -0.05(13) . . . . ?
O8 Y1 O3 Y2 104.76(9) . . . . ?
O1 Y1 O3 Y2 -120.32(12) . . . . ?
O11 Y1 O3 Y2 -35.30(7) 3_665 . . . ?
O5 Y1 O3 Y2 42.68(7) . . . . ?
N1 Y1 O3 Y2 -111.69(9) . . . . ?
Y2 Y1 O3 Y2 -48.98(14) 3_665 . . . ?
Y1 Y1 O3 Y2 -20.17(7) 3_665 . . . ?
O10 Y2 O5 C30 6.9(3) . . . . ?
O11 Y2 O5 C30 142.3(2) 3_665 . . . ?
O9 Y2 O5 C30 178.1(2) . . . . ?
O1 Y2 O5 C30 70.0(2) 3_665 . . . ?
O3 Y2 O5 C30 -141.2(2) . . . . ?
N5 Y2 O5 C30 -17.0(2) . . . . ?
N3 Y2 O5 C30 -85.6(2) . . . . ?
Y1 Y2 O5 C30 175.6(3) . . . . ?
Y1 Y2 O5 C30 106.1(2) 3_665 . . . ?
O10 Y2 O5 Y1 -168.69(11) . . . . ?
O11 Y2 O5 Y1 -33.25(7) 3_665 . . . ?
O9 Y2 O5 Y1 2.56(16) . . . . ?
O1 Y2 O5 Y1 -105.63(8) 3_665 . . . ?
O3 Y2 O5 Y1 43.22(7) . . . . ?
N5 Y2 O5 Y1 167.40(11) . . . . ?
N3 Y2 O5 Y1 98.80(9) . . . . ?
Y1 Y2 O5 Y1 -69.53(6) 3_665 . . . ?
O7 Y1 O5 C30 74.7(4) . . . . ?
O11 Y1 O5 C30 -67.2(3) . . . . ?
O8 Y1 O5 C30 11.7(3) . . . . ?
O1 Y1 O5 C30 -55.1(4) . . . . ?
O11 Y1 O5 C30 -141.0(4) 3_665 . . . ?
O3 Y1 O5 C30 143.2(4) . . . . ?
N1 Y1 O5 C30 -178.9(3) . . . . ?
Y2 Y1 O5 C30 -173.5(4) . . . . ?
Y2 Y1 O5 C30 -65.4(4) 3_665 . . . ?
Y1 Y1 O5 C30 -103.9(3) 3_665 . . . ?
O7 Y1 O5 Y2 -111.77(9) . . . . ?
O11 Y1 O5 Y2 106.32(9) . . . . ?
O8 Y1 O5 Y2 -174.83(9) . . . . ?
O1 Y1 O5 Y2 118.42(13) . . . . ?
O11 Y1 O5 Y2 32.55(7) 3_665 . . . ?
O3 Y1 O5 Y2 -43.28(8) . . . . ?
N1 Y1 O5 Y2 -5.38(15) . . . . ?
Y2 Y1 O5 Y2 108.07(6) 3_665 . . . ?
Y1 Y1 O5 Y2 69.63(6) 3_665 . . . ?
O11 Y1 O7 C44 20.3(4) . . . . ?
O8 Y1 O7 C44 -25.3(3) . . . . ?
O1 Y1 O7 C44 62.3(3) . . . . ?
O11 Y1 O7 C44 159.8(3) 3_665 . . . ?
O5 Y1 O7 C44 -92.3(3) . . . . ?
O3 Y1 O7 C44 -151.3(3) . . . . ?
N1 Y1 O7 C44 130.7(3) . . . . ?
Y2 Y1 O7 C44 -144.8(3) . . . . ?
Y2 Y1 O7 C44 47.4(3) 3_665 . . . ?
Y1 Y1 O7 C44 82.7(4) 3_665 . . . ?
O7 Y1 O8 C46 20.5(3) . . . . ?
O11 Y1 O8 C46 -131.0(3) . . . . ?
O1 Y1 O8 C46 -60.1(3) . . . . ?
O11 Y1 O8 C46 -164.4(3) 3_665 . . . ?
O5 Y1 O8 C46 150.4(3) . . . . ?
O3 Y1 O8 C46 95.1(3) . . . . ?
N1 Y1 O8 C46 -18.1(4) . . . . ?
Y2 Y1 O8 C46 146.3(3) . . . . ?
Y2 Y1 O8 C46 -96.5(3) 3_665 . . . ?
Y1 Y1 O8 C46 -143.9(3) 3_665 . . . ?
O10 Y2 O9 C49 2.4(3) . . . . ?
O11 Y2 O9 C49 -136.7(3) 3_665 . . . ?
O1 Y2 O9 C49 -75.0(3) 3_665 . . . ?
O5 Y2 O9 C49 -172.4(3) . . . . ?
O3 Y2 O9 C49 150.1(3) . . . . ?
N5 Y2 O9 C49 36.7(4) . . . . ?
N3 Y2 O9 C49 82.7(3) . . . . ?
Y1 Y2 O9 C49 -170.7(3) . . . . ?
Y1 Y2 O9 C49 -108.0(3) 3_665 . . . ?
O11 Y2 O10 C51 52.2(4) 3_665 . . . ?
O9 Y2 O10 C51 -1.6(3) . . . . ?
O1 Y2 O10 C51 110.7(3) 3_665 . . . ?
O5 Y2 O10 C51 172.6(3) . . . . ?
O3 Y2 O10 C51 -56.6(4) . . . . ?
N5 Y2 O10 C51 -165.2(3) . . . . ?
N3 Y2 O10 C51 -86.1(3) . . . . ?
Y1 Y2 O10 C51 41.4(6) . . . . ?
Y1 Y2 O10 C51 86.5(3) 3_665 . . . ?
O7 Y1 O11 Y2 48.43(15) . . . 3_665 ?
O8 Y1 O11 Y2 93.02(10) . . . 3_665 ?
O1 Y1 O11 Y2 4.12(8) . . . 3_665 ?
O11 Y1 O11 Y2 -107.95(12) 3_665 . . 3_665 ?
O5 Y1 O11 Y2 177.08(10) . . . 3_665 ?
O3 Y1 O11 Y2 -143.09(9) . . . 3_665 ?
N1 Y1 O11 Y2 -47.37(12) . . . 3_665 ?
Y2 Y1 O11 Y2 -143.12(8) . . . 3_665 ?
Y1 Y1 O11 Y2 -107.95(12) 3_665 . . 3_665 ?
O7 Y1 O11 Y1 156.38(10) . . . 3_665 ?
O8 Y1 O11 Y1 -159.03(10) . . . 3_665 ?
O1 Y1 O11 Y1 112.06(10) . . . 3_665 ?
O11 Y1 O11 Y1 0.0 3_665 . . 3_665 ?
O5 Y1 O11 Y1 -74.97(9) . . . 3_665 ?
O3 Y1 O11 Y1 -35.14(13) . . . 3_665 ?
N1 Y1 O11 Y1 60.57(11) . . . 3_665 ?
Y2 Y1 O11 Y1 -35.18(7) . . . 3_665 ?
Y2 Y1 O11 Y1 107.95(12) 3_665 . . 3_665 ?
O7 Y1 N1 C9 104.5(3) . . . . ?
O11 Y1 N1 C9 -117.5(3) . . . . ?
O8 Y1 N1 C9 142.6(3) . . . . ?
O1 Y1 N1 C9 -170.9(3) . . . . ?
O11 Y1 N1 C9 -58.3(3) 3_665 . . . ?
O5 Y1 N1 C9 -20.7(3) . . . . ?
O3 Y1 N1 C9 14.7(3) . . . . ?
Y2 Y1 N1 C9 -24.3(3) . . . . ?
Y2 Y1 N1 C9 -141.9(3) 3_665 . . . ?
Y1 Y1 N1 C9 -86.9(3) 3_665 . . . ?
O7 Y1 N1 C1 -67.6(2) . . . . ?
O11 Y1 N1 C1 70.4(2) . . . . ?
O8 Y1 N1 C1 -29.5(3) . . . . ?
O1 Y1 N1 C1 17.0(2) . . . . ?
O11 Y1 N1 C1 129.6(2) 3_665 . . . ?
O5 Y1 N1 C1 167.22(19) . . . . ?
O3 Y1 N1 C1 -157.4(2) . . . . ?
Y2 Y1 N1 C1 163.6(2) . . . . ?
Y2 Y1 N1 C1 46.0(2) 3_665 . . . ?
Y1 Y1 N1 C1 101.1(2) 3_665 . . . ?
O10 Y2 N3 C23 -19.1(3) . . . . ?
O11 Y2 N3 C23 -153.0(3) 3_665 . . . ?
O9 Y2 N3 C23 -94.8(3) . . . . ?
O1 Y2 N3 C23 25.1(4) 3_665 . . . ?
O5 Y2 N3 C23 125.1(3) . . . . ?
O3 Y2 N3 C23 -178.8(3) . . . . ?
N5 Y2 N3 C23 63.8(3) . . . . ?
Y1 Y2 N3 C23 169.3(3) . . . . ?
Y1 Y2 N3 C23 -162.2(2) 3_665 . . . ?
O10 Y2 N3 C15 166.7(2) . . . . ?
O11 Y2 N3 C15 32.8(3) 3_665 . . . ?
O9 Y2 N3 C15 90.9(2) . . . . ?
O1 Y2 N3 C15 -149.1(2) 3_665 . . . ?
O5 Y2 N3 C15 -49.2(2) . . . . ?
O3 Y2 N3 C15 6.91(19) . . . . ?
N5 Y2 N3 C15 -110.4(2) . . . . ?
Y1 Y2 N3 C15 -4.9(2) . . . . ?
Y1 Y2 N3 C15 23.6(5) 3_665 . . . ?
O10 Y2 N5 C37 14.7(3) . . . . ?
O11 Y2 N5 C37 152.3(3) 3_665 . . . ?
O9 Y2 N5 C37 -18.8(4) . . . . ?
O1 Y2 N5 C37 99.4(3) 3_665 . . . ?
O5 Y2 N5 C37 -179.0(3) . . . . ?
O3 Y2 N5 C37 -125.1(3) . . . . ?
N3 Y2 N5 C37 -65.5(3) . . . . ?
Y1 Y2 N5 C37 -170.1(3) . . . . ?
Y1 Y2 N5 C37 123.3(3) 3_665 . . . ?
O10 Y2 N5 C29 -152.6(2) . . . . ?
O11 Y2 N5 C29 -15.0(3) 3_665 . . . ?
O9 Y2 N5 C29 174.0(2) . . . . ?
O1 Y2 N5 C29 -67.8(2) 3_665 . . . ?
O5 Y2 N5 C29 13.8(2) . . . . ?
O3 Y2 N5 C29 67.7(2) . . . . ?
N3 Y2 N5 C29 127.2(2) . . . . ?
Y1 Y2 N5 C29 22.7(2) . . . . ?
Y1 Y2 N5 C29 -43.9(2) 3_665 . . . ?
C9 N1 C1 C2 177.1(3) . . . . ?
Y1 N1 C1 C2 -10.0(3) . . . . ?
C9 N1 C1 C6 -3.1(5) . . . . ?
Y1 N1 C1 C6 169.8(2) . . . . ?
Y1 O1 C2 C3 -152.1(3) . . . . ?
Y2 O1 C2 C3 64.6(4) 3_665 . . . ?
Y1 O1 C2 C1 28.9(4) . . . . ?
Y2 O1 C2 C1 -114.4(3) 3_665 . . . ?
N1 C1 C2 O1 -10.8(4) . . . . ?
C6 C1 C2 O1 169.4(3) . . . . ?
N1 C1 C2 C3 170.2(3) . . . . ?
C6 C1 C2 C3 -9.6(5) . . . . ?
O1 C2 C3 C4 -171.9(3) . . . . ?
C1 C2 C3 C4 7.0(5) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 N2 174.7(3) . . . . ?
C3 C4 C5 C6 -6.9(5) . . . . ?
C10 N2 C5 C4 -31.9(5) . . . . ?
C10 N2 C5 C6 149.7(3) . . . . ?
C4 C5 C6 C7 -175.9(3) . . . . ?
N2 C5 C6 C7 2.6(5) . . . . ?
C4 C5 C6 C1 4.1(5) . . . . ?
N2 C5 C6 C1 -177.4(3) . . . . ?
N1 C1 C6 C7 4.3(5) . . . . ?
C2 C1 C6 C7 -176.0(3) . . . . ?
N1 C1 C6 C5 -175.7(3) . . . . ?
C2 C1 C6 C5 4.0(5) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C1 C6 C7 C8 -1.9(5) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C1 N1 C9 C8 -0.5(5) . . . . ?
Y1 N1 C9 C8 -172.1(2) . . . . ?
C7 C8 C9 N1 2.8(5) . . . . ?
C5 N2 C10 C11 -179.6(3) . . . . ?
C14 O2 C11 C12 -0.2(4) . . . . ?
C14 O2 C11 C10 179.7(3) . . . . ?
N2 C10 C11 C12 179.8(4) . . . . ?
N2 C10 C11 O2 -0.1(6) . . . . ?
O2 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 O2 -0.9(5) . . . . ?
C11 O2 C14 C13 0.7(5) . . . . ?
C23 N3 C15 C20 -1.5(4) . . . . ?
Y2 N3 C15 C20 173.3(2) . . . . ?
C23 N3 C15 C16 177.5(3) . . . . ?
Y2 N3 C15 C16 -7.7(3) . . . . ?
Y2 O3 C16 C17 -174.8(2) . . . . ?
Y1 O3 C16 C17 -29.5(5) . . . . ?
Y2 O3 C16 C15 4.3(4) . . . . ?
Y1 O3 C16 C15 149.6(2) . . . . ?
N3 C15 C16 O3 2.7(4) . . . . ?
C20 C15 C16 O3 -178.3(3) . . . . ?
N3 C15 C16 C17 -178.2(3) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
O3 C16 C17 C18 178.4(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 N4 -177.0(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C24 N4 C19 C18 -30.2(5) . . . . ?
C24 N4 C19 C20 152.7(3) . . . . ?
N3 C15 C20 C21 -0.1(5) . . . . ?
C16 C15 C20 C21 -179.0(3) . . . . ?
N3 C15 C20 C19 178.4(3) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
C18 C19 C20 C21 178.5(3) . . . . ?
N4 C19 C20 C21 -4.2(5) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
N4 C19 C20 C15 177.4(3) . . . . ?
C15 C20 C21 C22 1.3(5) . . . . ?
C19 C20 C21 C22 -177.1(3) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C15 N3 C23 C22 1.8(5) . . . . ?
Y2 N3 C23 C22 -172.3(3) . . . . ?
C21 C22 C23 N3 -0.6(6) . . . . ?
C19 N4 C24 C25 176.6(3) . . . . ?
C28 O4 C25 C26 1.0(4) . . . . ?
C28 O4 C25 C24 179.9(3) . . . . ?
N4 C24 C25 C26 -5.6(7) . . . . ?
N4 C24 C25 O4 175.8(3) . . . . ?
O4 C25 C26 C27 -1.1(5) . . . . ?
C24 C25 C26 C27 -179.8(4) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 O4 -0.3(5) . . . . ?
C25 O4 C28 C27 -0.4(5) . . . . ?
C37 N5 C29 C34 -0.9(5) . . . . ?
Y2 N5 C29 C34 167.4(3) . . . . ?
C37 N5 C29 C30 -178.8(3) . . . . ?
Y2 N5 C29 C30 -10.5(4) . . . . ?
Y2 O5 C30 C31 -161.9(3) . . . . ?
Y1 O5 C30 C31 10.7(6) . . . . ?
Y2 O5 C30 C29 18.6(4) . . . . ?
Y1 O5 C30 C29 -168.9(2) . . . . ?
N5 C29 C30 O5 -4.3(5) . . . . ?
C34 C29 C30 O5 177.8(3) . . . . ?
N5 C29 C30 C31 176.1(3) . . . . ?
C34 C29 C30 C31 -1.7(5) . . . . ?
O5 C30 C31 C32 179.0(3) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C30 C31 C32 C33 2.0(5) . . . . ?
C31 C32 C33 N6 -178.3(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C38 N6 C33 C32 38.6(5) . . . . ?
C38 N6 C33 C34 -140.4(4) . . . . ?
N5 C29 C34 C35 3.2(5) . . . . ?
C30 C29 C34 C35 -179.1(3) . . . . ?
N5 C29 C34 C33 -173.3(3) . . . . ?
C30 C29 C34 C33 4.4(5) . . . . ?
C32 C33 C34 C35 179.8(3) . . . . ?
N6 C33 C34 C35 -1.0(5) . . . . ?
C32 C33 C34 C29 -3.9(5) . . . . ?
N6 C33 C34 C29 175.2(3) . . . . ?
C29 C34 C35 C36 -2.4(5) . . . . ?
C33 C34 C35 C36 174.0(4) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C29 N5 C37 C36 -2.2(5) . . . . ?
Y2 N5 C37 C36 -169.0(3) . . . . ?
C35 C36 C37 N5 2.9(6) . . . . ?
C33 N6 C38 C39 179.6(3) . . . . ?
C42 O6 C39 C40 0.1(5) . . . . ?
C42 O6 C39 C38 177.1(4) . . . . ?
N6 C38 C39 C40 -1.3(7) . . . . ?
N6 C38 C39 O6 -177.3(4) . . . . ?
O6 C39 C40 C41 -0.5(5) . . . . ?
C38 C39 C40 C41 -176.6(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 O6 -0.6(6) . . . . ?
C39 O6 C42 C41 0.3(5) . . . . ?
Y1 O7 C44 C45 22.5(6) . . . . ?
Y1 O7 C44 C43 -158.4(3) . . . . ?
O7 C44 C45 C46 -0.9(6) . . . . ?
C43 C44 C45 C46 180.0(4) . . . . ?
Y1 O8 C46 C45 -12.7(6) . . . . ?
Y1 O8 C46 C47 168.5(2) . . . . ?
C44 C45 C46 O8 -3.9(7) . . . . ?
C44 C45 C46 C47 174.9(4) . . . . ?
Y2 O9 C49 C50 -1.8(6) . . . . ?
Y2 O9 C49 C48 177.8(2) . . . . ?
O9 C49 C50 C51 -0.9(6) . . . . ?
C48 C49 C50 C51 179.5(4) . . . . ?
Y2 O10 C51 C50 0.2(6) . . . . ?
Y2 O10 C51 C52 178.8(3) . . . . ?
C49 C50 C51 O10 1.7(6) . . . . ?
C49 C50 C51 C52 -176.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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__m20170626c
_database_code_depnum_ccdc_archive 'CCDC 1839179'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#=========================================

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;



#-----------------------------------------------------------

_cell_length_a                   12.6405(13)
_cell_length_b                   13.9846(13)
_cell_length_c                   29.471(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.051(3)
_cell_angle_gamma                90
_cell_volume                     5144.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    12241
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_space_group_crystal_system      Monoclinic
_symmetry_space_group_name_H-M   'P 2'
_symmetry_Int_Tables_number      3

#-----------------------------------------------------------

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_chemical_formula_weight         ?
_chemical_formula_analytical     ?
_chemical_formula_sum            ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_special_details           
;
 ?
;

#-----------------------------------------------------------

_diffrn_special_details          
;
 ?
;
_diffrn_ambient_temperature      113
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_source_current           24.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           Molybdenum
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 PILT
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            0
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.030
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_theta_min         3.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0482
	          2theta: -15.1253
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0482
	          2theta: -15.1253
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0482
	          2theta: -15.1253

;
_diffrn_orient_matrix_UB_11      0.018789
_diffrn_orient_matrix_UB_12      -0.042077
_diffrn_orient_matrix_UB_13      0.065527
_diffrn_orient_matrix_UB_21      0.043823
_diffrn_orient_matrix_UB_22      0.052420
_diffrn_orient_matrix_UB_23      0.021094
_diffrn_orient_matrix_UB_31      -0.024336
_diffrn_orient_matrix_UB_32      0.011823
_diffrn_orient_matrix_UB_33      0.021178
_diffrn_orient_matrix_type       d*Trek
_diffrn_reflns_transf_matrix_11  0.018789
_diffrn_reflns_transf_matrix_12  -0.042077
_diffrn_reflns_transf_matrix_13  0.065527
_diffrn_reflns_transf_matrix_21  0.043823
_diffrn_reflns_transf_matrix_22  0.052420
_diffrn_reflns_transf_matrix_23  0.021094
_diffrn_reflns_transf_matrix_31  -0.024336
_diffrn_reflns_transf_matrix_32  0.011823
_diffrn_reflns_transf_matrix_33  0.021178

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1838839'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             17-11-01
_chemical_formula_sum            'C104 H84 N12 O22 Tb4'
_chemical_formula_weight         2489.510
_refine_ls_R_factor_all          0.084
_cell_length_a                   12.413(3)
_cell_length_b                   14.356(3)
_cell_length_c                   28.911(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                90.000
_cell_volume                     5057.3(18)
_cell_formula_units_Z            2
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 '0.500+x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Tb ? 1.200
O ? 1.200
H ? 1.200
N ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Tb1 Tb 0.4679(0) 0.369() -0.0024(0) 1.000 4 e ? d Uani 0.0297(2)
Tb2 Tb 0.3512(0) 0.5084(0) 0.0788(0) 1.000 4 e ? d Uani 0.0308(2)
O1 O 0.3127(6) 0.3624(4) 0.0378(2) 1.000 4 e ? d Uani 0.0351(17)
O2 O -0.0353(8) -0.0674(5) 0.1455(2) 1.000 4 e ? d Uani 0.063(3)
O3 O 0.5130(6) 0.4190(4) 0.0786(2) 1.000 4 e ? d Uani 0.0357(16)
O4 O 1.1179(8) 0.5022(6) 0.2721(3) 1.000 4 e ? d Uani 0.071(3)
O5 O 0.5167(6) 0.3701(4) -0.0784(2) 1.000 4 e ? d Uani 0.0299(14)
O6 O 0.0135(8) 0.3023(6) -0.3146(3) 1.000 4 e ? d Uani 0.068(3)
O7 O 0.4250(6) 0.2171(4) -0.0271(2) 1.000 4 e ? d Uani 0.0380(17)
O8 O 0.6287(6) 0.2805(4) 0.0188(2) 1.000 4 e ? d Uani 0.0381(17)
O9 O 0.1882(6) 0.5570(5) 0.0300(2) 1.000 4 e ? d Uani 0.0424(18)
O10 O 0.2695(6) 0.6139(5) 0.1226(2) 1.000 4 e ? d Uani 0.0407(17)
O11 O 0.3942(6) 0.5209(4) 0.0039(2) 1.000 4 e ? d Uani 0.0282(14)
H11 H 0.3278 0.5328 -0.0210 1.000 4 e ? calc Uiso 0.03400
N1 N 0.2209(7) 0.4027(5) 0.1135(3) 1.000 4 e ? d Uani 0.038(2)
N2 N 0.0794(8) 0.0861(6) 0.1129(3) 1.000 4 e ? d Uani 0.043(2)
N3 N 0.4625(8) 0.4772(6) 0.1602(3) 1.000 4 e ? d Uani 0.043(2)
N4 N 0.8366(8) 0.4252(6) 0.2426(3) 1.000 4 e ? d Uani 0.044(2)
N5 N 0.3042(7) 0.3882(5) -0.0700(2) 1.000 4 e ? d Uani 0.0295(17)
N6 N 0.1841(8) 0.3103(6) -0.2350(3) 1.000 4 e ? d Uani 0.040(2)
C1 C 0.1776(10) 0.4170(9) 0.1519(4) 1.000 4 e ? d Uani 0.053(3)
H1 H 0.1857 0.4775 0.1655 1.000 4 e ? calc Uiso 0.06300
C2 C 0.1231(11) 0.3526(8) 0.1732(4) 1.000 4 e ? d Uani 0.058(3)
H2 H 0.0956 0.3687 0.2007 1.000 4 e ? calc Uiso 0.06900
C3 C 0.1082(9) 0.2662(7) 0.1553(3) 1.000 4 e ? d Uani 0.043(3)
H3 H 0.0703 0.2207 0.1699 1.000 4 e ? calc Uiso 0.05200
C4 C 0.1500(9) 0.2435(6) 0.1140(3) 1.000 4 e ? d Uani 0.035(2)
C5 C 0.1382(10) 0.1536(7) 0.0926(3) 1.000 4 e ? d Uani 0.039(2)
C6 C 0.1874(10) 0.1370(8) 0.0546(4) 1.000 4 e ? d Uani 0.050(3)
H6 H 0.1835 0.0765 0.0410 1.000 4 e ? calc Uiso 0.06000
C7 C 0.2441(10) 0.2093(7) 0.0353(3) 1.000 4 e ? d Uani 0.043(3)
H7 H 0.2739 0.1969 0.0080 1.000 4 e ? calc Uiso 0.05200
C8 C 0.2566(8) 0.2951(7) 0.0549(3) 1.000 4 e ? d Uani 0.030(2)
C9 C 0.2076(9) 0.3134(6) 0.0946(3) 1.000 4 e ? d Uani 0.036(2)
C10 C 0.0201(9) 0.0290(7) 0.0848(3) 1.000 4 e ? d Uani 0.042(3)
H10 H 0.0171 0.0372 0.0519 1.000 4 e ? calc Uiso 0.05000
C11 C -0.0416(10) -0.0457(7) 0.0991(3) 1.000 4 e ? d Uani 0.043(3)
C12 C -0.1089(9) -0.1044(7) 0.0718(3) 1.000 4 e ? d Uani 0.041(3)
H12 H -0.1247 -0.1042 0.0383 1.000 4 e ? calc Uiso 0.05000
C13 C -0.1518(11) -0.1654(8) 0.1006(4) 1.000 4 e ? d Uani 0.053(3)
H13 H -0.2022 -0.2145 0.0907 1.000 4 e ? calc Uiso 0.06300
C14 C -0.1083(12) -0.1418(7) 0.1453(4) 1.000 4 e ? d Uani 0.062(4)
H14 H -0.1246 -0.1713 0.1725 1.000 4 e ? calc Uiso 0.07400
C15 C 0.4383(11) 0.5045(8) 0.2011(4) 1.000 4 e ? d Uani 0.053(3)
H15 H 0.3667 0.5281 0.2009 1.000 4 e ? calc Uiso 0.06300
C16 C 0.5118(11) 0.5005(8) 0.2446(4) 1.000 4 e ? d Uani 0.057(3)
H16 H 0.4883 0.5170 0.2729 1.000 4 e ? calc Uiso 0.06900
C17 C 0.6161(11) 0.4728(9) 0.2456(4) 1.000 4 e ? d Uani 0.055(3)
H17 H 0.6676 0.4723 0.2745 1.000 4 e ? calc Uiso 0.06600
C18 C 0.6484(10) 0.4445(7) 0.2031(3) 1.000 4 e ? d Uani 0.038(3)
C19 C 0.7575(10) 0.4207(7) 0.1999(3) 1.000 4 e ? d Uani 0.039(3)
C20 C 0.780(1) 0.3918(7) 0.1576(3) 1.000 4 e ? d Uani 0.040(3)
H20 H 0.8525 0.3727 0.1561 1.000 4 e ? calc Uiso 0.04900
C21 C 0.6989(10) 0.3896(6) 0.1164(3) 1.000 4 e ? d Uani 0.041(3)
H21 H 0.7179 0.3692 0.0877 1.000 4 e ? calc Uiso 0.05000
C22 C 0.5921(9) 0.4166(6) 0.1167(3) 1.000 4 e ? d Uani 0.033(2)
C23 C 0.5680(9) 0.4457(6) 0.1606(3) 1.000 4 e ? d Uani 0.033(2)
C24 C 0.933(1) 0.4566(7) 0.2403(4) 1.000 4 e ? d Uani 0.045(3)
H24 H 0.9462 0.4778 0.2108 1.000 4 e ? calc Uiso 0.05400
C25 C 1.0211(10) 0.4608(8) 0.2805(4) 1.000 4 e ? d Uani 0.050(3)
C26 C 1.0339(12) 0.4336(9) 0.3247(4) 1.000 4 e ? d Uani 0.064(4)
H26 H 0.9812 0.4032 0.3394 1.000 4 e ? calc Uiso 0.07700
C27 C 1.1446(12) 0.4594(10) 0.3464(5) 1.000 4 e ? d Uani 0.075(5)
H27 H 1.1789 0.4487 0.3783 1.000 4 e ? calc Uiso 0.09000
C28 C 1.1909(14) 0.5023(10) 0.3127(6) 1.000 4 e ? d Uani 0.080(5)
H28 H 1.2628 0.5279 0.3174 1.000 4 e ? calc Uiso 0.09600
C29 C 0.2018(9) 0.4090(6) -0.0684(3) 1.000 4 e ? d Uani 0.036(2)
H29 H 0.1856 0.4271 -0.0389 1.000 4 e ? calc Uiso 0.04300
C30 C 0.1155(9) 0.4062(7) -0.1069(3) 1.000 4 e ? d Uani 0.035(2)
H30 H 0.0440 0.4257 -0.1040 1.000 4 e ? calc Uiso 0.04300
C31 C 0.1357(9) 0.3749(7) -0.1489(3) 1.000 4 e ? d Uani 0.040(2)
H31 H 0.0768 0.3697 -0.1751 1.000 4 e ? calc Uiso 0.04800
C32 C 0.2436(9) 0.3500(6) -0.1541(3) 1.000 4 e ? d Uani 0.031(2)
C33 C 0.2718(10) 0.3180(7) -0.1961(3) 1.000 4 e ? d Uani 0.038(3)
C34 C 0.3789(10) 0.2938(7) -0.1960(3) 1.000 4 e ? d Uani 0.042(3)
H34 H 0.3976 0.2662 -0.2233 1.000 4 e ? calc Uiso 0.05100
C35 C 0.4619(9) 0.3095(7) -0.1556(3) 1.000 4 e ? d Uani 0.038(2)
H35 H 0.5356 0.2938 -0.1570 1.000 4 e ? calc Uiso 0.04600
C36 C 0.4398(9) 0.3458(6) -0.1153(3) 1.000 4 e ? d Uani 0.033(2)
C37 C 0.3268(9) 0.3627(6) -0.1125(3) 1.000 4 e ? d Uani 0.031(2)
C38 C 0.2057(9) 0.3236(7) -0.2766(3) 1.000 4 e ? d Uani 0.040(3)
H38 H 0.2789 0.3361 -0.2800 1.000 4 e ? calc Uiso 0.04800
C39 C 0.119(1) 0.3196(7) -0.3182(4) 1.000 4 e ? d Uani 0.043(3)
C40 C 0.1262(10) 0.3352(7) -0.3632(3) 1.000 4 e ? d Uani 0.043(3)
H40 H 0.1911 0.3498 -0.3745 1.000 4 e ? calc Uiso 0.05200
C41 C 0.0215(11) 0.3265(7) -0.3902(3) 1.000 4 e ? d Uani 0.050(3)
H41 H 0.0021 0.3324 -0.4235 1.000 4 e ? calc Uiso 0.06000
C42 C -0.0459(12) 0.3083(8) -0.3612(4) 1.000 4 e ? d Uani 0.058(3)
H42 H -0.1231 0.3005 -0.3703 1.000 4 e ? calc Uiso 0.06900
C43 C 0.0306(10) 0.6343(9) -0.0121(4) 1.000 4 e ? d Uani 0.062(4)
H43A H 0.0617 0.6278 -0.0406 1.000 4 e ? calc Uiso 0.09300
H43B H -0.0023 0.6962 -0.0115 1.000 4 e ? calc Uiso 0.09300
H43C H -0.0258 0.5866 -0.0120 1.000 4 e ? calc Uiso 0.09300
C44 C 0.1216(8) 0.6221(7) 0.0315(4) 1.000 4 e ? d Uani 0.036(2)
C45 C 0.1206(10) 0.6817(8) 0.0686(4) 1.000 4 e ? d Uani 0.049(3)
H45 H 0.0690 0.7314 0.0644 1.000 4 e ? calc Uiso 0.05800
C46 C 0.1924(9) 0.6730(7) 0.1127(4) 1.000 4 e ? d Uani 0.048(3)
C47 C 0.1791(11) 0.7384(9) 0.1527(5) 1.000 4 e ? d Uani 0.068(4)
H47A H 0.1518 0.7033 0.1772 1.000 4 e ? calc Uiso 0.10200
H47B H 0.1268 0.7877 0.1405 1.000 4 e ? calc Uiso 0.10200
H47C H 0.2503 0.7663 0.1662 1.000 4 e ? calc Uiso 0.10200
C48 C 0.4127(12) 0.0701(8) -0.0640(5) 1.000 4 e ? d Uani 0.072(4)
H48A H 0.3634 0.0430 -0.0449 1.000 4 e ? calc Uiso 0.10800
H48B H 0.4616 0.0216 -0.0720 1.000 4 e ? calc Uiso 0.10800
H48C H 0.3692 0.0961 -0.0930 1.000 4 e ? calc Uiso 0.10800
C49 C 0.4807(11) 0.1469(7) -0.0363(4) 1.000 4 e ? d Uani 0.044(3)
C50 C 0.5922(12) 0.1371(7) -0.0203(4) 1.000 4 e ? d Uani 0.056(3)
H50 H 0.6254 0.0819 -0.0291 1.000 4 e ? calc Uiso 0.06800
C51 C 0.6604(10) 0.2006(7) 0.0075(3) 1.000 4 e ? d Uani 0.041(3)
C52 C 0.7806(10) 0.1740(8) 0.0267(4) 1.000 4 e ? d Uani 0.059(3)
H52A H 0.8279 0.2034 0.0074 1.000 4 e ? calc Uiso 0.08800
H52B H 0.7886 0.1062 0.0255 1.000 4 e ? calc Uiso 0.08800
H52C H 0.8017 0.1954 0.0593 1.000 4 e ? calc Uiso 0.08800



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O7 . . 2.324(6) no
Tb1 O11 . 3_665 2.337(6) no
Tb1 O8 . . 2.348(7) no
Tb1 O11 . . 2.385(6) no
Tb1 O5 . . 2.386(6) no
Tb1 O3 . . 2.413(6) no
Tb1 O1 . . 2.435(7) no
Tb1 N5 . . 2.550(8) no
Tb1 Tb2 . . 3.5939(9) no
Tb1 Tb1 . 3_665 3.8419(11) no
Tb1 Tb2 . 3_665 3.8603(10) no
Tb2 O10 . . 2.327(7) no
Tb2 O11 . . 2.333(6) no
Tb2 O9 . . 2.340(7) no
Tb2 O3 . . 2.384(7) no
Tb2 O5 . 3_665 2.395(6) no
Tb2 O1 . . 2.411(6) no
Tb2 N3 . . 2.532(8) no
Tb2 N1 . . 2.558(8) no
Tb2 Tb1 . 3_665 3.8603(10) no
O1 C8 . . 1.340(11) no
O2 C11 . . 1.365(11) no
O2 C14 . . 1.400(13) no
O3 C22 . . 1.329(11) no
O4 C28 . . 1.339(15) no
O4 C25 . . 1.403(16) no
O5 C36 . . 1.336(10) no
O5 Tb2 . 3_665 2.395(6) no
O6 C39 . . 1.358(14) no
O6 C42 . . 1.409(13) no
O7 C49 . . 1.278(12) no
O8 C51 . . 1.275(12) no
O9 C44 . . 1.254(12) no
O10 C46 . . 1.270(13) no
O11 Tb1 . 3_665 2.337(6) no
O11 H11 . . 1.0000 no
N1 C1 . . 1.339(13) no
N1 C9 . . 1.391(12) no
N2 C10 . . 1.283(12) no
N2 C5 . . 1.407(12) no
N3 C15 . . 1.333(14) no
N3 C23 . . 1.383(14) no
N4 C24 . . 1.292(14) no
N4 C19 . . 1.426(12) no
N5 C29 . . 1.316(13) no
N5 C37 . . 1.362(11) no
N6 C38 . . 1.296(12) no
N6 C33 . . 1.412(12) no
C1 C2 . . 1.361(16) no
C1 H1 . . 0.9500 no
C2 C3 . . 1.344(15) no
C2 H2 . . 0.9500 no
C3 C4 . . 1.427(13) no
C3 H3 . . 0.9500 no
C4 C9 . . 1.409(14) no
C4 C5 . . 1.427(13) no
C5 C6 . . 1.376(14) no
C6 C7 . . 1.426(14) no
C6 H6 . . 0.9500 no
C7 C8 . . 1.352(13) no
C7 H7 . . 0.9500 no
C8 C9 . . 1.421(13) no
C10 C11 . . 1.425(14) no
C10 H10 . . 0.9500 no
C11 C12 . . 1.334(13) no
C12 C13 . . 1.383(14) no
C12 H12 . . 0.9500 no
C13 C14 . . 1.344(15) no
C13 H13 . . 0.9500 no
C14 H14 . . 0.9500 no
C15 C16 . . 1.407(16) no
C15 H15 . . 0.9500 no
C16 C17 . . 1.348(18) no
C16 H16 . . 0.9500 no
C17 C18 . . 1.423(15) no
C17 H17 . . 0.9500 no
C18 C19 . . 1.417(15) no
C18 C23 . . 1.426(12) no
C19 C20 . . 1.369(14) no
C20 C21 . . 1.406(13) no
C20 H20 . . 0.9500 no
C21 C22 . . 1.382(15) no
C21 H21 . . 0.9500 no
C22 C23 . . 1.423(13) no
C24 C25 . . 1.436(14) no
C24 H24 . . 0.9500 no
C25 C26 . . 1.318(16) no
C26 C27 . . 1.446(19) no
C26 H26 . . 0.9500 no
C27 C28 . . 1.37(2) no
C27 H27 . . 0.9500 no
C28 H28 . . 0.9500 no
C29 C30 . . 1.390(13) no
C29 H29 . . 0.9500 no
C30 C31 . . 1.362(14) no
C30 H30 . . 0.9500 no
C31 C32 . . 1.422(15) no
C31 H31 . . 0.9500 no
C32 C33 . . 1.404(13) no
C32 C37 . . 1.440(12) no
C33 C34 . . 1.373(16) no
C34 C35 . . 1.420(13) no
C34 H34 . . 0.9500 no
C35 C36 . . 1.352(13) no
C35 H35 . . 0.9500 no
C36 C37 . . 1.441(14) no
C38 C39 . . 1.453(13) no
C38 H38 . . 0.9500 no
C39 C40 . . 1.339(14) no
C40 C41 . . 1.388(16) no
C40 H40 . . 0.9500 no
C41 C42 . . 1.321(17) no
C41 H41 . . 0.9500 no
C42 H42 . . 0.9500 no
C43 C44 . . 1.533(14) no
C43 H43A . . 0.9800 no
C43 H43B . . 0.9800 no
C43 H43C . . 0.9800 no
C44 C45 . . 1.375(15) no
C45 C46 . . 1.416(15) no
C45 H45 . . 0.9500 no
C46 C47 . . 1.522(15) no
C47 H47A . . 0.9800 no
C47 H47B . . 0.9800 no
C47 H47C . . 0.9800 no
C48 C49 . . 1.521(14) no
C48 H48A . . 0.9800 no
C48 H48B . . 0.9800 no
C48 H48C . . 0.9800 no
C49 C50 . . 1.381(17) no
C50 C51 . . 1.391(15) no
C50 H50 . . 0.9500 no
C51 C52 . . 1.537(16) no
C52 H52A . . 0.9800 no
C52 H52B . . 0.9800 no
C52 H52C . . 0.9800 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Tb1 O11 . . 3_665 139.0(2) no
O7 Tb1 O8 . . . 72.9(2) no
O11 Tb1 O8 3_665 . . 77.4(2) no
O7 Tb1 O11 . . . 144.4(2) no
O11 Tb1 O11 3_665 . . 71.1(3) no
O8 Tb1 O11 . . . 142.6(2) no
O7 Tb1 O5 . . . 78.9(2) no
O11 Tb1 O5 3_665 . . 70.3(2) no
O8 Tb1 O5 . . . 83.8(2) no
O11 Tb1 O5 . . . 103.5(2) no
O7 Tb1 O3 . . . 125.0(2) no
O11 Tb1 O3 3_665 . . 77.4(2) no
O8 Tb1 O3 . . . 83.0(2) no
O11 Tb1 O3 . . . 71.0(2) no
O5 Tb1 O3 . . . 147.0(2) no
O7 Tb1 O1 . . . 87.4(2) no
O11 Tb1 O1 3_665 . . 133.2(2) no
O8 Tb1 O1 . . . 124.4(2) no
O11 Tb1 O1 . . . 69.4(2) no
O5 Tb1 O1 . . . 143.4(2) no
O3 Tb1 O1 . . . 66.8(2) no
O7 Tb1 N5 . . . 76.4(2) no
O11 Tb1 N5 3_665 . . 113.1(2) no
O8 Tb1 N5 . . . 140.6(2) no
O11 Tb1 N5 . . . 72.5(2) no
O5 Tb1 N5 . . . 66.4(2) no
O3 Tb1 N5 . . . 135.7(2) no
O1 Tb1 N5 . . . 77.5(2) no
O7 Tb1 Tb2 . . . 128.74(17) no
O11 Tb1 Tb2 3_665 . . 91.32(15) no
O8 Tb1 Tb2 . . . 124.00(15) no
O11 Tb1 Tb2 . . . 39.84(14) no
O5 Tb1 Tb2 . . . 143.32(15) no
O3 Tb1 Tb2 . . . 41.18(17) no
O1 Tb1 Tb2 . . . 41.87(14) no
N5 Tb1 Tb2 . . . 94.51(18) no
O7 Tb1 Tb1 . . 3_665 164.50(16) no
O11 Tb1 Tb1 3_665 . 3_665 35.95(15) no
O8 Tb1 Tb1 . . 3_665 111.09(17) no
O11 Tb1 Tb1 . . 3_665 35.13(16) no
O5 Tb1 Tb1 . . 3_665 86.55(14) no
O3 Tb1 Tb1 . . 3_665 70.42(15) no
O1 Tb1 Tb1 . . 3_665 101.43(14) no
N5 Tb1 Tb1 . . 3_665 92.97(17) no
Tb2 Tb1 Tb1 . . 3_665 62.44(2) no
O7 Tb1 Tb2 . . 3_665 112.12(17) no
O11 Tb1 Tb2 3_665 . 3_665 34.21(14) no
O8 Tb1 Tb2 . . 3_665 80.65(17) no
O11 Tb1 Tb2 . . 3_665 84.31(16) no
O5 Tb1 Tb2 . . 3_665 36.24(14) no
O3 Tb1 Tb2 . . 3_665 111.54(17) no
O1 Tb1 Tb2 . . 3_665 152.95(14) no
N5 Tb1 Tb2 . . 3_665 88.76(17) no
Tb2 Tb1 Tb2 . . 3_665 118.07(2) no
Tb1 Tb1 Tb2 3_665 . 3_665 55.63(1) no
O10 Tb2 O11 . . . 131.0(2) no
O10 Tb2 O9 . . . 73.6(2) no
O11 Tb2 O9 . . . 75.1(2) no
O10 Tb2 O3 . . . 143.7(2) no
O11 Tb2 O3 . . . 72.4(2) no
O9 Tb2 O3 . . . 142.3(2) no
O10 Tb2 O5 . . 3_665 84.2(2) no
O11 Tb2 O5 . . 3_665 70.2(2) no
O9 Tb2 O5 . . 3_665 107.1(2) no
O3 Tb2 O5 . . 3_665 79.3(2) no
O10 Tb2 O1 . . . 140.1(3) no
O11 Tb2 O1 . . . 70.7(2) no
O9 Tb2 O1 . . . 84.0(2) no
O3 Tb2 O1 . . . 67.6(2) no
O5 Tb2 O1 3_665 . . 134.6(2) no
O10 Tb2 N3 . . . 80.0(3) no
O11 Tb2 N3 . . . 134.0(3) no
O9 Tb2 N3 . . . 150.3(3) no
O3 Tb2 N3 . . . 66.2(3) no
O5 Tb2 N3 3_665 . . 83.1(2) no
O1 Tb2 N3 . . . 108.9(2) no
O10 Tb2 N1 . . . 78.4(3) no
O11 Tb2 N1 . . . 133.1(2) no
O9 Tb2 N1 . . . 82.8(2) no
O3 Tb2 N1 . . . 106.1(2) no
O5 Tb2 N1 3_665 . . 156.7(2) no
O1 Tb2 N1 . . . 66.2(2) no
N3 Tb2 N1 . . . 78.7(3) no
O10 Tb2 Tb1 . . . 171.83(17) no
O11 Tb2 Tb1 . . . 40.91(14) no
O9 Tb2 Tb1 . . . 100.50(18) no
O3 Tb2 Tb1 . . . 41.78(14) no
O5 Tb2 Tb1 3_665 . . 92.31(15) no
O1 Tb2 Tb1 . . . 42.39(17) no
N3 Tb2 Tb1 . . . 107.0(2) no
N1 Tb2 Tb1 . . . 106.82(18) no
O10 Tb2 Tb1 . . 3_665 112.10(17) no
O11 Tb2 Tb1 . . 3_665 34.27(15) no
O9 Tb2 Tb1 . . 3_665 92.88(18) no
O3 Tb2 Tb1 . . 3_665 70.26(15) no
O5 Tb2 Tb1 3_665 . 3_665 36.06(14) no
O1 Tb2 Tb1 . . 3_665 101.43(16) no
N3 Tb2 Tb1 . . 3_665 109.8(2) no
N1 Tb2 Tb1 . . 3_665 167.14(18) no
Tb1 Tb2 Tb1 . . 3_665 61.93(2) no
C8 O1 Tb2 . . . 120.9(5) no
C8 O1 Tb1 . . . 136.0(6) no
Tb2 O1 Tb1 . . . 95.7(2) no
C11 O2 C14 . . . 104.7(8) no
C22 O3 Tb2 . . . 120.2(6) no
C22 O3 Tb1 . . . 142.6(6) no
Tb2 O3 Tb1 . . . 97.0(2) no
C28 O4 C25 . . . 108.0(13) no
C36 O5 Tb1 . . . 117.8(6) no
C36 O5 Tb2 . . 3_665 124.8(5) no
Tb1 O5 Tb2 . . 3_665 107.7(2) no
C39 O6 C42 . . . 104.6(10) no
C49 O7 Tb1 . . . 134.6(7) no
C51 O8 Tb1 . . . 135.1(7) no
C44 O9 Tb2 . . . 134.5(7) no
C46 O10 Tb2 . . . 134.5(7) no
Tb2 O11 Tb1 . . 3_665 111.5(2) no
Tb2 O11 Tb1 . . . 99.3(2) no
Tb1 O11 Tb1 3_665 . . 108.9(3) no
Tb2 O11 H11 . . . 112.10 no
Tb1 O11 H11 3_665 . . 112.10 no
Tb1 O11 H11 . . . 112.10 no
C1 N1 C9 . . . 115.5(9) no
C1 N1 Tb2 . . . 128.2(7) no
C9 N1 Tb2 . . . 115.4(6) no
C10 N2 C5 . . . 117.1(9) no
C15 N3 C23 . . . 117.4(9) no
C15 N3 Tb2 . . . 126.7(8) no
C23 N3 Tb2 . . . 114.5(6) no
C24 N4 C19 . . . 117.6(9) no
C29 N5 C37 . . . 117.3(8) no
C29 N5 Tb1 . . . 129.2(6) no
C37 N5 Tb1 . . . 113.0(6) no
C38 N6 C33 . . . 117.6(10) no
N1 C1 C2 . . . 125.8(11) no
N1 C1 H1 . . . 117.10 no
C2 C1 H1 . . . 117.10 no
C3 C2 C1 . . . 119.7(11) no
C3 C2 H2 . . . 120.10 no
C1 C2 H2 . . . 120.10 no
C2 C3 C4 . . . 119.2(10) no
C2 C3 H3 . . . 120.40 no
C4 C3 H3 . . . 120.40 no
C9 C4 C5 . . . 119.3(9) no
C9 C4 C3 . . . 117.6(9) no
C5 C4 C3 . . . 123.0(9) no
C6 C5 N2 . . . 124.0(9) no
C6 C5 C4 . . . 118.5(9) no
N2 C5 C4 . . . 117.5(8) no
C5 C6 C7 . . . 120.9(10) no
C5 C6 H6 . . . 119.50 no
C7 C6 H6 . . . 119.50 no
C8 C7 C6 . . . 121.7(10) no
C8 C7 H7 . . . 119.20 no
C6 C7 H7 . . . 119.20 no
O1 C8 C7 . . . 121.9(9) no
O1 C8 C9 . . . 119.8(8) no
C7 C8 C9 . . . 118.3(9) no
N1 C9 C4 . . . 122.1(9) no
N1 C9 C8 . . . 116.8(9) no
C4 C9 C8 . . . 121.2(9) no
N2 C10 C11 . . . 124.9(9) no
N2 C10 H10 . . . 117.60 no
C11 C10 H10 . . . 117.60 no
C12 C11 O2 . . . 110.5(9) no
C12 C11 C10 . . . 127.9(9) no
O2 C11 C10 . . . 121.6(9) no
C11 C12 C13 . . . 108.2(9) no
C11 C12 H12 . . . 125.90 no
C13 C12 H12 . . . 125.90 no
C14 C13 C12 . . . 106.8(10) no
C14 C13 H13 . . . 126.60 no
C12 C13 H13 . . . 126.60 no
C13 C14 O2 . . . 109.7(10) no
C13 C14 H14 . . . 125.10 no
O2 C14 H14 . . . 125.10 no
N3 C15 C16 . . . 124.3(12) no
N3 C15 H15 . . . 117.90 no
C16 C15 H15 . . . 117.90 no
C17 C16 C15 . . . 119.2(11) no
C17 C16 H16 . . . 120.40 no
C15 C16 H16 . . . 120.40 no
C16 C17 C18 . . . 119.5(10) no
C16 C17 H17 . . . 120.20 no
C18 C17 H17 . . . 120.20 no
C19 C18 C17 . . . 123.8(10) no
C19 C18 C23 . . . 117.9(9) no
C17 C18 C23 . . . 118.3(11) no
C20 C19 C18 . . . 119.5(9) no
C20 C19 N4 . . . 124.3(11) no
C18 C19 N4 . . . 116.2(9) no
C19 C20 C21 . . . 121.9(11) no
C19 C20 H20 . . . 119.00 no
C21 C20 H20 . . . 119.00 no
C22 C21 C20 . . . 121.4(10) no
C22 C21 H21 . . . 119.30 no
C20 C21 H21 . . . 119.30 no
O3 C22 C21 . . . 124.1(9) no
O3 C22 C23 . . . 118.9(10) no
C21 C22 C23 . . . 117.0(9) no
N3 C23 C22 . . . 116.6(8) no
N3 C23 C18 . . . 121.2(9) no
C22 C23 C18 . . . 122.2(10) no
N4 C24 C25 . . . 122.9(11) no
N4 C24 H24 . . . 118.50 no
C25 C24 H24 . . . 118.50 no
C26 C25 O4 . . . 110.2(11) no
C26 C25 C24 . . . 134.7(14) no
O4 C25 C24 . . . 115.1(11) no
C25 C26 C27 . . . 105.9(14) no
C25 C26 H26 . . . 127.10 no
C27 C26 H26 . . . 127.10 no
C28 C27 C26 . . . 107.5(13) no
C28 C27 H27 . . . 126.30 no
C26 C27 H27 . . . 126.30 no
O4 C28 C27 . . . 108.5(15) no
O4 C28 H28 . . . 125.70 no
C27 C28 H28 . . . 125.70 no
N5 C29 C30 . . . 124.6(9) no
N5 C29 H29 . . . 117.70 no
C30 C29 H29 . . . 117.70 no
C31 C30 C29 . . . 118.6(10) no
C31 C30 H30 . . . 120.70 no
C29 C30 H30 . . . 120.70 no
C30 C31 C32 . . . 120.9(9) no
C30 C31 H31 . . . 119.50 no
C32 C31 H31 . . . 119.50 no
C33 C32 C31 . . . 124.7(9) no
C33 C32 C37 . . . 120.4(10) no
C31 C32 C37 . . . 114.8(8) no
C34 C33 C32 . . . 118.8(9) no
C34 C33 N6 . . . 125.5(9) no
C32 C33 N6 . . . 115.7(10) no
C33 C34 C35 . . . 120.8(9) no
C33 C34 H34 . . . 119.60 no
C35 C34 H34 . . . 119.60 no
C36 C35 C34 . . . 122.3(11) no
C36 C35 H35 . . . 118.90 no
C34 C35 H35 . . . 118.90 no
O5 C36 C35 . . . 124.(1) no
O5 C36 C37 . . . 117.7(8) no
C35 C36 C37 . . . 118.3(9) no
N5 C37 C32 . . . 123.4(10) no
N5 C37 C36 . . . 117.8(8) no
C32 C37 C36 . . . 118.8(8) no
N6 C38 C39 . . . 120.7(11) no
N6 C38 H38 . . . 119.60 no
C39 C38 H38 . . . 119.60 no
C40 C39 O6 . . . 110.5(10) no
C40 C39 C38 . . . 128.4(12) no
O6 C39 C38 . . . 121.(1) no
C39 C40 C41 . . . 107.7(11) no
C39 C40 H40 . . . 126.20 no
C41 C40 H40 . . . 126.20 no
C42 C41 C40 . . . 107.4(9) no
C42 C41 H41 . . . 126.30 no
C40 C41 H41 . . . 126.30 no
C41 C42 O6 . . . 109.9(12) no
C41 C42 H42 . . . 125.00 no
O6 C42 H42 . . . 125.00 no
C44 C43 H43A . . . 109.50 no
C44 C43 H43B . . . 109.50 no
H43A C43 H43B . . . 109.50 no
C44 C43 H43C . . . 109.50 no
H43A C43 H43C . . . 109.50 no
H43B C43 H43C . . . 109.50 no
O9 C44 C45 . . . 126.5(10) no
O9 C44 C43 . . . 116.4(10) no
C45 C44 C43 . . . 117.1(10) no
C44 C45 C46 . . . 123.4(10) no
C44 C45 H45 . . . 118.30 no
C46 C45 H45 . . . 118.30 no
O10 C46 C45 . . . 125.4(11) no
O10 C46 C47 . . . 115.3(11) no
C45 C46 C47 . . . 119.3(11) no
C46 C47 H47A . . . 109.50 no
C46 C47 H47B . . . 109.50 no
H47A C47 H47B . . . 109.50 no
C46 C47 H47C . . . 109.50 no
H47A C47 H47C . . . 109.50 no
H47B C47 H47C . . . 109.50 no
C49 C48 H48A . . . 109.50 no
C49 C48 H48B . . . 109.50 no
H48A C48 H48B . . . 109.50 no
C49 C48 H48C . . . 109.50 no
H48A C48 H48C . . . 109.50 no
H48B C48 H48C . . . 109.50 no
O7 C49 C50 . . . 123.9(10) no
O7 C49 C48 . . . 114.4(11) no
C50 C49 C48 . . . 121.5(10) no
C49 C50 C51 . . . 126.0(11) no
C49 C50 H50 . . . 117.00 no
C51 C50 H50 . . . 117.00 no
O8 C51 C50 . . . 123.7(11) no
O8 C51 C52 . . . 117.1(10) no
C50 C51 C52 . . . 119.1(10) no
C51 C52 H52A . . . 109.50 no
C51 C52 H52B . . . 109.50 no
H52A C52 H52B . . . 109.50 no
C51 C52 H52C . . . 109.50 no
H52A C52 H52C . . . 109.50 no
H52B C52 H52C . . . 109.50 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Tb1 Tb2 O10 . . . . -122.7(13) no
O11 Tb1 Tb2 O10 3_665 . . . 66.7(12) no
O8 Tb1 Tb2 O10 . . . . 142.3(12) no
O11 Tb1 Tb2 O10 . . . . 8.9(13) no
O5 Tb1 Tb2 O10 . . . . 8.9(13) no
O3 Tb1 Tb2 O10 . . . . 135.7(13) no
O1 Tb1 Tb2 O10 . . . . -112.1(13) no
N5 Tb1 Tb2 O10 . . . . -46.6(12) no
Tb1 Tb1 Tb2 O10 3_665 . . . 44.4(12) no
Tb2 Tb1 Tb2 O10 3_665 . . . 44.4(12) no
O7 Tb1 Tb2 O11 . . . . -131.7(3) no
O11 Tb1 Tb2 O11 3_665 . . . 57.7(3) no
O8 Tb1 Tb2 O11 . . . . 133.4(3) no
O5 Tb1 Tb2 O11 . . . . 0.0(3) no
O3 Tb1 Tb2 O11 . . . . 126.7(3) no
O1 Tb1 Tb2 O11 . . . . -121.1(3) no
N5 Tb1 Tb2 O11 . . . . -55.5(3) no
Tb1 Tb1 Tb2 O11 3_665 . . . 35.5(2) no
Tb2 Tb1 Tb2 O11 3_665 . . . 35.4(2) no
O7 Tb1 Tb2 O9 . . . . -79.5(3) no
O11 Tb1 Tb2 O9 3_665 . . . 109.9(2) no
O8 Tb1 Tb2 O9 . . . . -174.4(3) no
O11 Tb1 Tb2 O9 . . . . 52.2(3) no
O5 Tb1 Tb2 O9 . . . . 52.2(3) no
O3 Tb1 Tb2 O9 . . . . 178.9(3) no
O1 Tb1 Tb2 O9 . . . . -68.9(3) no
N5 Tb1 Tb2 O9 . . . . -3.3(2) no
Tb1 Tb1 Tb2 O9 3_665 . . . 87.65(17) no
Tb2 Tb1 Tb2 O9 3_665 . . . 87.65(17) no
O7 Tb1 Tb2 O3 . . . . 101.6(3) no
O11 Tb1 Tb2 O3 3_665 . . . -69.0(3) no
O8 Tb1 Tb2 O3 . . . . 6.6(3) no
O11 Tb1 Tb2 O3 . . . . -126.7(3) no
O5 Tb1 Tb2 O3 . . . . -126.8(3) no
O1 Tb1 Tb2 O3 . . . . 112.2(3) no
N5 Tb1 Tb2 O3 . . . . 177.7(3) no
Tb1 Tb1 Tb2 O3 3_665 . . . -91.3(2) no
Tb2 Tb1 Tb2 O3 3_665 . . . -91.3(2) no
O7 Tb1 Tb2 O5 . . . 3_665 172.6(3) no
O11 Tb1 Tb2 O5 3_665 . . 3_665 2.06(19) no
O8 Tb1 Tb2 O5 . . . 3_665 77.7(3) no
O11 Tb1 Tb2 O5 . . . 3_665 -55.7(3) no
O5 Tb1 Tb2 O5 . . . 3_665 -55.7(4) no
O3 Tb1 Tb2 O5 . . . 3_665 71.1(3) no
O1 Tb1 Tb2 O5 . . . 3_665 -176.8(3) no
N5 Tb1 Tb2 O5 . . . 3_665 -111.2(2) no
Tb1 Tb1 Tb2 O5 3_665 . . 3_665 -20.22(15) no
Tb2 Tb1 Tb2 O5 3_665 . . 3_665 -20.22(15) no
O7 Tb1 Tb2 O1 . . . . -10.6(3) no
O11 Tb1 Tb2 O1 3_665 . . . 178.8(3) no
O8 Tb1 Tb2 O1 . . . . -105.6(3) no
O11 Tb1 Tb2 O1 . . . . 121.1(3) no
O5 Tb1 Tb2 O1 . . . . 121.0(3) no
O3 Tb1 Tb2 O1 . . . . -112.2(3) no
N5 Tb1 Tb2 O1 . . . . 65.5(3) no
Tb1 Tb1 Tb2 O1 3_665 . . . 156.5(2) no
Tb2 Tb1 Tb2 O1 3_665 . . . 156.5(2) no
O7 Tb1 Tb2 N3 . . . . 89.1(3) no
O11 Tb1 Tb2 N3 3_665 . . . -81.5(2) no
O8 Tb1 Tb2 N3 . . . . -5.8(3) no
O11 Tb1 Tb2 N3 . . . . -139.2(3) no
O5 Tb1 Tb2 N3 . . . . -139.3(3) no
O3 Tb1 Tb2 N3 . . . . -12.5(3) no
O1 Tb1 Tb2 N3 . . . . 99.7(3) no
N5 Tb1 Tb2 N3 . . . . 165.2(3) no
Tb1 Tb1 Tb2 N3 3_665 . . . -103.8(2) no
Tb2 Tb1 Tb2 N3 3_665 . . . -103.8(2) no
O7 Tb1 Tb2 N1 . . . . 6.1(3) no
O11 Tb1 Tb2 N1 3_665 . . . -164.5(2) no
O8 Tb1 Tb2 N1 . . . . -88.9(3) no
O11 Tb1 Tb2 N1 . . . . 137.8(3) no
O5 Tb1 Tb2 N1 . . . . 137.7(3) no
O3 Tb1 Tb2 N1 . . . . -95.5(3) no
O1 Tb1 Tb2 N1 . . . . 16.7(3) no
N5 Tb1 Tb2 N1 . . . . 82.2(3) no
Tb1 Tb1 Tb2 N1 3_665 . . . 173.24(19) no
Tb2 Tb1 Tb2 N1 3_665 . . . 173.24(19) no
O7 Tb1 Tb2 Tb1 . . . 3_665 -167.1(2) no
O11 Tb1 Tb2 Tb1 3_665 . . 3_665 22.29(14) no
O8 Tb1 Tb2 Tb1 . . . 3_665 97.9(2) no
O11 Tb1 Tb2 Tb1 . . . 3_665 -35.5(2) no
O5 Tb1 Tb2 Tb1 . . . 3_665 -35.5(3) no
O3 Tb1 Tb2 Tb1 . . . 3_665 91.3(2) no
O1 Tb1 Tb2 Tb1 . . . 3_665 -156.5(2) no
N5 Tb1 Tb2 Tb1 . . . 3_665 -91.00(17) no
Tb2 Tb1 Tb2 Tb1 3_665 . . 3_665 0.00 no
O10 Tb2 O1 C8 . . . . -37.3(8) no
O11 Tb2 O1 C8 . . . . -169.0(7) no
O9 Tb2 O1 C8 . . . . -92.8(7) no
O3 Tb2 O1 C8 . . . . 112.6(7) no
O5 Tb2 O1 C8 3_665 . . . 159.1(6) no
N3 Tb2 O1 C8 . . . . 59.8(7) no
N1 Tb2 O1 C8 . . . . -8.0(6) no
Tb1 Tb2 O1 C8 . . . . 154.5(8) no
Tb1 Tb2 O1 C8 3_665 . . . 175.5(6) no
O10 Tb2 O1 Tb1 . . . . 168.2(3) no
O11 Tb2 O1 Tb1 . . . . 36.5(2) no
O9 Tb2 O1 Tb1 . . . . 112.7(2) no
O3 Tb2 O1 Tb1 . . . . -41.9(2) no
O5 Tb2 O1 Tb1 3_665 . . . 4.6(4) no
N3 Tb2 O1 Tb1 . . . . -94.7(3) no
N1 Tb2 O1 Tb1 . . . . -162.5(3) no
Tb1 Tb2 O1 Tb1 3_665 . . . 21.0(2) no
O7 Tb1 O1 C8 . . . . 23.8(8) no
O11 Tb1 O1 C8 3_665 . . . -149.5(7) no
O8 Tb1 O1 C8 . . . . -43.3(8) no
O11 Tb1 O1 C8 . . . . 176.2(8) no
O5 Tb1 O1 C8 . . . . 91.2(8) no
O3 Tb1 O1 C8 . . . . -106.3(8) no
N5 Tb1 O1 C8 . . . . 100.4(8) no
Tb2 Tb1 O1 C8 . . . . -147.9(9) no
Tb1 Tb1 O1 C8 3_665 . . . -169.0(7) no
Tb2 Tb1 O1 C8 3_665 . . . 161.5(6) no
O7 Tb1 O1 Tb2 . . . . 171.7(2) no
O11 Tb1 O1 Tb2 3_665 . . . -1.6(4) no
O8 Tb1 O1 Tb2 . . . . 104.6(3) no
O11 Tb1 O1 Tb2 . . . . -35.9(2) no
O5 Tb1 O1 Tb2 . . . . -120.9(3) no
O3 Tb1 O1 Tb2 . . . . 41.6(2) no
N5 Tb1 O1 Tb2 . . . . -111.6(2) no
Tb1 Tb1 O1 Tb2 3_665 . . . -21.1(2) no
Tb2 Tb1 O1 Tb2 3_665 . . . -50.6(4) no
O10 Tb2 O3 C22 . . . . 6.1(8) no
O11 Tb2 O3 C22 . . . . 143.0(7) no
O9 Tb2 O3 C22 . . . . 174.7(6) no
O5 Tb2 O3 C22 3_665 . . . 70.5(6) no
O1 Tb2 O3 C22 . . . . -141.1(7) no
N3 Tb2 O3 C22 . . . . -16.6(6) no
N1 Tb2 O3 C22 . . . . -86.1(7) no
Tb1 Tb2 O3 C22 . . . . 176.4(8) no
Tb1 Tb2 O3 C22 3_665 . . . 106.8(6) no
O10 Tb2 O3 Tb1 . . . . -170.3(3) no
O11 Tb2 O3 Tb1 . . . . -33.4(2) no
O9 Tb2 O3 Tb1 . . . . -1.7(5) no
O5 Tb2 O3 Tb1 3_665 . . . -105.9(2) no
O1 Tb2 O3 Tb1 . . . . 42.5(2) no
N3 Tb2 O3 Tb1 . . . . 166.9(3) no
N1 Tb2 O3 Tb1 . . . . 97.5(3) no
Tb1 Tb2 O3 Tb1 3_665 . . . -69.59(16) no
O7 Tb1 O3 C22 . . . . 74.1(10) no
O11 Tb1 O3 C22 3_665 . . . -67.9(9) no
O8 Tb1 O3 C22 . . . . 10.6(9) no
O11 Tb1 O3 C22 . . . . -142.(1) no
O5 Tb1 O3 C22 . . . . -56.5(11) no
O1 Tb1 O3 C22 . . . . 142.8(10) no
N5 Tb1 O3 C22 . . . . -178.1(8) no
Tb2 Tb1 O3 C22 . . . . -174.9(11) no
Tb1 Tb1 O3 C22 3_665 . . . -104.7(9) no
Tb2 Tb1 O3 C22 3_665 . . . -66.4(9) no
O7 Tb1 O3 Tb2 . . . . -111.1(3) no
O11 Tb1 O3 Tb2 3_665 . . . 107.0(2) no
O8 Tb1 O3 Tb2 . . . . -174.5(3) no
O11 Tb1 O3 Tb2 . . . . 32.9(2) no
O5 Tb1 O3 Tb2 . . . . 118.4(4) no
O1 Tb1 O3 Tb2 . . . . -42.3(2) no
N5 Tb1 O3 Tb2 . . . . -3.3(4) no
Tb1 Tb1 O3 Tb2 3_665 . . . 70.17(16) no
Tb2 Tb1 O3 Tb2 3_665 . . . 108.49(18) no
O7 Tb1 O5 C36 . . . . 55.9(6) no
O11 Tb1 O5 C36 3_665 . . . -151.6(6) no
O8 Tb1 O5 C36 . . . . 129.6(6) no
O11 Tb1 O5 C36 . . . . -87.7(6) no
O3 Tb1 O5 C36 . . . . -163.5(6) no
O1 Tb1 O5 C36 . . . . -14.1(8) no
N5 Tb1 O5 C36 . . . . -24.0(6) no
Tb2 Tb1 O5 C36 . . . . -87.7(6) no
Tb1 Tb1 O5 C36 3_665 . . . -118.7(6) no
Tb2 Tb1 O5 C36 3_665 . . . -147.8(7) no
O7 Tb1 O5 Tb2 . . . 3_665 -156.4(3) no
O11 Tb1 O5 Tb2 3_665 . . 3_665 -3.9(2) no
O8 Tb1 O5 Tb2 . . . 3_665 -82.6(3) no
O11 Tb1 O5 Tb2 . . . 3_665 60.0(3) no
O3 Tb1 O5 Tb2 . . . 3_665 -15.7(5) no
O1 Tb1 O5 Tb2 . . . 3_665 133.6(3) no
N5 Tb1 O5 Tb2 . . . 3_665 123.8(3) no
Tb2 Tb1 O5 Tb2 . . . 3_665 60.1(4) no
Tb1 Tb1 O5 Tb2 3_665 . . 3_665 29.0(2) no
O11 Tb1 O7 C49 3_665 . . . 23.6(10) no
O8 Tb1 O7 C49 . . . . -21.7(8) no
O11 Tb1 O7 C49 . . . . 162.8(8) no
O5 Tb1 O7 C49 . . . . 65.1(9) no
O3 Tb1 O7 C49 . . . . -90.0(9) no
O1 Tb1 O7 C49 . . . . -149.0(9) no
N5 Tb1 O7 C49 . . . . 133.3(9) no
Tb2 Tb1 O7 C49 . . . . -141.9(8) no
Tb1 Tb1 O7 C49 3_665 . . . 85.7(11) no
Tb2 Tb1 O7 C49 3_665 . . . 50.3(9) no
O7 Tb1 O8 C51 . . . . 15.5(8) no
O11 Tb1 O8 C51 3_665 . . . -136.0(9) no
O11 Tb1 O8 C51 . . . . -168.9(7) no
O5 Tb1 O8 C51 . . . . -64.8(8) no
O3 Tb1 O8 C51 . . . . 145.5(9) no
O1 Tb1 O8 C51 . . . . 89.9(8) no
N5 Tb1 O8 C51 . . . . -24.9(10) no
Tb2 Tb1 O8 C51 . . . . 141.1(8) no
Tb1 Tb1 O8 C51 3_665 . . . -148.7(8) no
Tb2 Tb1 O8 C51 3_665 . . . -101.3(8) no
O10 Tb2 O9 C44 . . . . 13.8(9) no
O11 Tb2 O9 C44 . . . . -128.0(9) no
O3 Tb2 O9 C44 . . . . -159.2(8) no
O5 Tb2 O9 C44 3_665 . . . -64.7(9) no
O1 Tb2 O9 C44 . . . . 160.4(9) no
N3 Tb2 O9 C44 . . . . 42.1(11) no
N1 Tb2 O9 C44 . . . . 93.7(9) no
Tb1 Tb2 O9 C44 . . . . -160.4(9) no
Tb1 Tb2 O9 C44 3_665 . . . -98.4(9) no
O11 Tb2 O10 C46 . . . . 38.4(11) no
O9 Tb2 O10 C46 . . . . -14.0(9) no
O3 Tb2 O10 C46 . . . . 158.8(9) no
O5 Tb2 O10 C46 3_665 . . . 95.8(10) no
O1 Tb2 O10 C46 . . . . -72.6(10) no
N3 Tb2 O10 C46 . . . . 179.8(10) no
N1 Tb2 O10 C46 . . . . -99.8(10) no
Tb1 Tb2 O10 C46 . . . . 30.6(19) no
Tb1 Tb2 O10 C46 3_665 . . . 72.4(10) no
O10 Tb2 O11 Tb1 . . . 3_665 67.0(4) no
O9 Tb2 O11 Tb1 . . . 3_665 118.8(3) no
O3 Tb2 O11 Tb1 . . . 3_665 -80.6(3) no
O5 Tb2 O11 Tb1 3_665 . . 3_665 4.1(2) no
O1 Tb2 O11 Tb1 . . . 3_665 -152.4(3) no
N3 Tb2 O11 Tb1 . . . 3_665 -54.3(4) no
N1 Tb2 O11 Tb1 . . . 3_665 -176.4(3) no
Tb1 Tb2 O11 Tb1 . . . 3_665 -114.7(4) no
O10 Tb2 O11 Tb1 . . . . -178.3(2) no
O9 Tb2 O11 Tb1 . . . . -126.5(3) no
O3 Tb2 O11 Tb1 . . . . 34.1(2) no
O5 Tb2 O11 Tb1 3_665 . . . 118.7(3) no
O1 Tb2 O11 Tb1 . . . . -37.7(2) no
N3 Tb2 O11 Tb1 . . . . 60.3(4) no
N1 Tb2 O11 Tb1 . . . . -61.7(4) no
Tb1 Tb2 O11 Tb1 3_665 . . . 114.7(4) no
O7 Tb1 O11 Tb2 . . . . 90.3(4) no
O11 Tb1 O11 Tb2 3_665 . . . -116.7(3) no
O8 Tb1 O11 Tb2 . . . . -82.6(4) no
O5 Tb1 O11 Tb2 . . . . 180.0(2) no
O3 Tb1 O11 Tb2 . . . . -33.9(2) no
O1 Tb1 O11 Tb2 . . . . 37.6(2) no
N5 Tb1 O11 Tb2 . . . . 120.5(3) no
Tb1 Tb1 O11 Tb2 3_665 . . . -116.7(3) no
Tb2 Tb1 O11 Tb2 3_665 . . . -149.1(2) no
O7 Tb1 O11 Tb1 . . . 3_665 -153.1(3) no
O11 Tb1 O11 Tb1 3_665 . . 3_665 0.00 no
O8 Tb1 O11 Tb1 . . . 3_665 34.1(4) no
O5 Tb1 O11 Tb1 . . . 3_665 -63.4(3) no
O3 Tb1 O11 Tb1 . . . 3_665 82.7(3) no
O1 Tb1 O11 Tb1 . . . 3_665 154.3(3) no
N5 Tb1 O11 Tb1 . . . 3_665 -122.9(3) no
Tb2 Tb1 O11 Tb1 . . . 3_665 116.7(3) no
Tb2 Tb1 O11 Tb1 3_665 . . 3_665 -32.39(18) no
O10 Tb2 N1 C1 . . . . -22.2(9) no
O11 Tb2 N1 C1 . . . . -158.7(9) no
O9 Tb2 N1 C1 . . . . -96.9(10) no
O3 Tb2 N1 C1 . . . . 120.6(9) no
O5 Tb2 N1 C1 3_665 . . . 20.3(13) no
O1 Tb2 N1 C1 . . . . 176.5(10) no
N3 Tb2 N1 C1 . . . . 59.7(10) no
Tb1 Tb2 N1 C1 . . . . 164.3(9) no
Tb1 Tb2 N1 C1 3_665 . . . -167.9(7) no
O10 Tb2 N1 C9 . . . . 169.0(7) no
O11 Tb2 N1 C9 . . . . 32.5(8) no
O9 Tb2 N1 C9 . . . . 94.3(7) no
O3 Tb2 N1 C9 . . . . -48.2(7) no
O5 Tb2 N1 C9 3_665 . . . -148.5(6) no
O1 Tb2 N1 C9 . . . . 7.7(6) no
N3 Tb2 N1 C9 . . . . -109.0(7) no
Tb1 Tb2 N1 C9 . . . . -4.5(7) no
Tb1 Tb2 N1 C9 3_665 . . . 23.3(13) no
O10 Tb2 N3 C15 . . . . 14.3(9) no
O11 Tb2 N3 C15 . . . . 153.4(8) no
O9 Tb2 N3 C15 . . . . -13.2(12) no
O3 Tb2 N3 C15 . . . . -179.1(10) no
O5 Tb2 N3 C15 3_665 . . . 99.6(9) no
O1 Tb2 N3 C15 . . . . -125.5(9) no
N1 Tb2 N3 C15 . . . . -65.8(9) no
Tb1 Tb2 N3 C15 . . . . -170.1(8) no
Tb1 Tb2 N3 C15 3_665 . . . 124.3(9) no
O10 Tb2 N3 C23 . . . . -151.8(7) no
O11 Tb2 N3 C23 . . . . -12.6(8) no
O9 Tb2 N3 C23 . . . . -179.2(6) no
O3 Tb2 N3 C23 . . . . 14.8(6) no
O5 Tb2 N3 C23 3_665 . . . -66.5(6) no
O1 Tb2 N3 C23 . . . . 68.5(7) no
N1 Tb2 N3 C23 . . . . 128.2(7) no
Tb1 Tb2 N3 C23 . . . . 23.9(7) no
Tb1 Tb2 N3 C23 3_665 . . . -41.7(7) no
O7 Tb1 N5 C29 . . . . 105.9(8) no
O11 Tb1 N5 C29 3_665 . . . -116.3(8) no
O8 Tb1 N5 C29 . . . . 145.4(7) no
O11 Tb1 N5 C29 . . . . -56.6(8) no
O5 Tb1 N5 C29 . . . . -170.4(8) no
O3 Tb1 N5 C29 . . . . -20.8(9) no
O1 Tb1 N5 C29 . . . . 15.5(7) no
Tb2 Tb1 N5 C29 . . . . -22.9(8) no
Tb1 Tb1 N5 C29 3_665 . . . -85.5(8) no
Tb2 Tb1 N5 C29 3_665 . . . -141.0(8) no
O7 Tb1 N5 C37 . . . . -66.1(6) no
O11 Tb1 N5 C37 3_665 . . . 71.7(6) no
O8 Tb1 N5 C37 . . . . -26.6(8) no
O11 Tb1 N5 C37 . . . . 131.4(6) no
O5 Tb1 N5 C37 . . . . 17.6(5) no
O3 Tb1 N5 C37 . . . . 167.2(5) no
O1 Tb1 N5 C37 . . . . -156.4(6) no
Tb2 Tb1 N5 C37 . . . . 165.1(6) no
Tb1 Tb1 N5 C37 3_665 . . . 102.5(6) no
Tb2 Tb1 N5 C37 3_665 . . . 47.0(6) no
C9 N1 C1 C2 . . . . 0.0(18) no
Tb2 N1 C1 C2 . . . . -168.8(10) no
N1 C1 C2 C3 . . . . -1.(2) no
C1 C2 C3 C4 . . . . -0.1(19) no
C2 C3 C4 C9 . . . . 1.5(16) no
C2 C3 C4 C5 . . . . 179.9(11) no
C10 N2 C5 C6 . . . . -37.8(17) no
C10 N2 C5 C4 . . . . 144.3(11) no
C9 C4 C5 C6 . . . . 2.4(16) no
C3 C4 C5 C6 . . . . -176.0(11) no
C9 C4 C5 N2 . . . . -179.5(10) no
C3 C4 C5 N2 . . . . 2.1(16) no
N2 C5 C6 C7 . . . . 178.9(11) no
C4 C5 C6 C7 . . . . -3.2(18) no
C5 C6 C7 C8 . . . . 3.4(19) no
Tb2 O1 C8 C7 . . . . -172.9(8) no
Tb1 O1 C8 C7 . . . . -30.9(13) no
Tb2 O1 C8 C9 . . . . 7.7(11) no
Tb1 O1 C8 C9 . . . . 149.6(7) no
C6 C7 C8 O1 . . . . 178.(1) no
C6 C7 C8 C9 . . . . -2.6(16) no
C1 N1 C9 C4 . . . . 1.5(14) no
Tb2 N1 C9 C4 . . . . 171.8(8) no
C1 N1 C9 C8 . . . . -177.5(9) no
Tb2 N1 C9 C8 . . . . -7.3(11) no
C5 C4 C9 N1 . . . . 179.3(9) no
C3 C4 C9 N1 . . . . -2.2(15) no
C5 C4 C9 C8 . . . . -1.7(15) no
C3 C4 C9 C8 . . . . 176.8(9) no
O1 C8 C9 N1 . . . . 0.3(13) no
C7 C8 C9 N1 . . . . -179.2(9) no
O1 C8 C9 C4 . . . . -178.7(9) no
C7 C8 C9 C4 . . . . 1.8(15) no
C5 N2 C10 C11 . . . . 177.6(11) no
C14 O2 C11 C12 . . . . -2.8(14) no
C14 O2 C11 C10 . . . . 178.7(11) no
N2 C10 C11 C12 . . . . 176.3(12) no
N2 C10 C11 O2 . . . . -5.4(19) no
O2 C11 C12 C13 . . . . 1.9(15) no
C10 C11 C12 C13 . . . . -179.6(12) no
C11 C12 C13 C14 . . . . -0.2(16) no
C12 C13 C14 O2 . . . . -1.5(16) no
C11 O2 C14 C13 . . . . 2.6(15) no
C23 N3 C15 C16 . . . . -2.1(16) no
Tb2 N3 C15 C16 . . . . -167.8(8) no
N3 C15 C16 C17 . . . . 4.2(19) no
C15 C16 C17 C18 . . . . -2.7(18) no
C16 C17 C18 C19 . . . . 175.4(11) no
C16 C17 C18 C23 . . . . -0.5(16) no
C17 C18 C19 C20 . . . . 178.2(10) no
C23 C18 C19 C20 . . . . -5.9(14) no
C17 C18 C19 N4 . . . . 0.8(15) no
C23 C18 C19 N4 . . . . 176.7(8) no
C24 N4 C19 C20 . . . . 41.4(15) no
C24 N4 C19 C18 . . . . -141.4(10) no
C18 C19 C20 C21 . . . . 3.4(15) no
N4 C19 C20 C21 . . . . -179.4(9) no
C19 C20 C21 C22 . . . . -0.1(15) no
Tb2 O3 C22 C21 . . . . -161.3(7) no
Tb1 O3 C22 C21 . . . . 12.9(15) no
Tb2 O3 C22 C23 . . . . 17.0(11) no
Tb1 O3 C22 C23 . . . . -168.9(6) no
C20 C21 C22 O3 . . . . 177.7(8) no
C20 C21 C22 C23 . . . . -0.6(14) no
C15 N3 C23 C22 . . . . 179.8(9) no
Tb2 N3 C23 C22 . . . . -12.8(10) no
C15 N3 C23 C18 . . . . -1.4(14) no
Tb2 N3 C23 C18 . . . . 166.0(7) no
O3 C22 C23 N3 . . . . -1.6(13) no
C21 C22 C23 N3 . . . . 176.7(8) no
O3 C22 C23 C18 . . . . 179.5(8) no
C21 C22 C23 C18 . . . . -2.1(14) no
C19 C18 C23 N3 . . . . -173.5(9) no
C17 C18 C23 N3 . . . . 2.7(14) no
C19 C18 C23 C22 . . . . 5.3(14) no
C17 C18 C23 C22 . . . . -178.5(9) no
C19 N4 C24 C25 . . . . -177.3(9) no
C28 O4 C25 C26 . . . . -1.5(14) no
C28 O4 C25 C24 . . . . 179.(1) no
N4 C24 C25 C26 . . . . 4.(2) no
N4 C24 C25 O4 . . . . -176.2(10) no
O4 C25 C26 C27 . . . . 0.5(14) no
C24 C25 C26 C27 . . . . 179.9(12) no
C25 C26 C27 C28 . . . . 0.6(15) no
C25 O4 C28 C27 . . . . 1.9(15) no
C26 C27 C28 O4 . . . . -1.6(16) no
C37 N5 C29 C30 . . . . 0.3(14) no
Tb1 N5 C29 C30 . . . . -171.4(7) no
N5 C29 C30 C31 . . . . 4.0(15) no
C29 C30 C31 C32 . . . . -3.2(14) no
C30 C31 C32 C33 . . . . -179.4(9) no
C30 C31 C32 C37 . . . . -1.4(13) no
C31 C32 C33 C34 . . . . -178.2(9) no
C37 C32 C33 C34 . . . . 3.9(14) no
C31 C32 C33 N6 . . . . -0.6(14) no
C37 C32 C33 N6 . . . . -178.5(8) no
C38 N6 C33 C34 . . . . -33.6(15) no
C38 N6 C33 C32 . . . . 148.9(9) no
C32 C33 C34 C35 . . . . -6.3(15) no
N6 C33 C34 C35 . . . . 176.4(9) no
C33 C34 C35 C36 . . . . 2.0(15) no
Tb1 O5 C36 C35 . . . . -153.9(8) no
Tb2 O5 C36 C35 3_665 . . . 64.4(11) no
Tb1 O5 C36 C37 . . . . 28.5(10) no
Tb2 O5 C36 C37 3_665 . . . -113.3(8) no
C34 C35 C36 O5 . . . . -173.1(9) no
C34 C35 C36 C37 . . . . 4.6(14) no
C29 N5 C37 C32 . . . . -5.5(13) no
Tb1 N5 C37 C32 . . . . 167.6(6) no
C29 N5 C37 C36 . . . . 176.0(8) no
Tb1 N5 C37 C36 . . . . -11.(1) no
C33 C32 C37 N5 . . . . -176.0(9) no
C31 C32 C37 N5 . . . . 5.9(13) no
C33 C32 C37 C36 . . . . 2.6(13) no
C31 C32 C37 C36 . . . . -175.5(8) no
O5 C36 C37 N5 . . . . -10.3(12) no
C35 C36 C37 N5 . . . . 171.9(8) no
O5 C36 C37 C32 . . . . 171.1(8) no
C35 C36 C37 C32 . . . . -6.8(13) no
C33 N6 C38 C39 . . . . -178.1(9) no
C42 O6 C39 C40 . . . . 0.0(12) no
C42 O6 C39 C38 . . . . 177.3(9) no
N6 C38 C39 C40 . . . . 177.(1) no
N6 C38 C39 O6 . . . . 0.3(15) no
O6 C39 C40 C41 . . . . -1.0(13) no
C38 C39 C40 C41 . . . . -178.(1) no
C39 C40 C41 C42 . . . . 1.6(13) no
C40 C41 C42 O6 . . . . -1.6(13) no
C39 O6 C42 C41 . . . . 1.0(13) no
Tb2 O9 C44 C45 . . . . -8.6(16) no
Tb2 O9 C44 C43 . . . . 173.1(7) no
O9 C44 C45 C46 . . . . -4.8(18) no
C43 C44 C45 C46 . . . . 173.4(11) no
Tb2 O10 C46 C45 . . . . 9.3(17) no
Tb2 O10 C46 C47 . . . . -170.6(7) no
C44 C45 C46 O10 . . . . 4.5(19) no
C44 C45 C46 C47 . . . . -175.6(11) no
Tb1 O7 C49 C50 . . . . 20.1(16) no
Tb1 O7 C49 C48 . . . . -164.0(8) no
O7 C49 C50 C51 . . . . -0.5(19) no
C48 C49 C50 C51 . . . . -176.1(11) no
Tb1 O8 C51 C50 . . . . -7.6(15) no
Tb1 O8 C51 C52 . . . . 173.5(7) no
C49 C50 C51 O8 . . . . -5.5(18) no
C49 C50 C51 C52 . . . . 173.4(11) no
####################################################################### 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838840'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H90 Dy4 N14 O22'
_chemical_formula_weight         2585.94

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           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.6377(18)
_cell_length_b                   13.9908(19)
_cell_length_c                   29.535(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.037(3)
_cell_angle_gamma                90.00
_cell_volume                     5157.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16993
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_T_max  0.6834
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53965
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9094
_reflns_number_gt                8729
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2600P)²+56.2226P] 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         9094
_refine_ls_number_parameters     672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.3013
_refine_ls_wR_factor_gt          0.2993
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.03415(4) 0.63285(4) 0.002987(16) 0.0261(2) Uani 1 1 d . . .
Dy2 Dy 0.21095(4) 0.51343(4) 0.072419(16) 0.0267(2) Uani 1 1 d . . .
O11 O -0.1039(6) 0.4773(6) -0.0011(3) 0.0274(16) Uani 1 1 d . . .
H11 H -0.1463 0.4636 0.0240 0.033 Uiso 1 1 calc R . .
O1 O 0.0786(7) 0.6340(6) 0.0743(3) 0.0296(17) Uani 1 1 d . . .
O5 O 0.2185(7) 0.3638(6) 0.0332(3) 0.0326(18) Uani 1 1 d . . .
O8 O 0.0993(7) 0.7270(7) -0.0212(3) 0.0378(19) Uani 1 1 d . . .
O3 O 0.0587(6) 0.4174(6) 0.0758(3) 0.0293(16) Uani 1 1 d . . .
O7 O -0.0598(7) 0.7883(6) 0.0268(3) 0.0375(19) Uani 1 1 d . . .
O9 O 0.3248(7) 0.6256(6) 0.1099(3) 0.038(2) Uani 1 1 d . . .
O10 O 0.3230(6) 0.5603(6) 0.0215(3) 0.0339(18) Uani 1 1 d . . .
N6 N 0.5268(9) 0.0955(8) 0.1033(4) 0.041(2) Uani 1 1 d . . .
O6 O 0.6737(9) -0.1034(8) 0.0734(3) 0.048(2) Uani 1 1 d . . .
N1 N -0.1343(8) 0.6124(7) 0.0714(3) 0.032(2) Uani 1 1 d . . .
O2 O -0.1781(8) 0.6894(8) 0.3179(3) 0.049(2) Uani 1 1 d . . .
N5 N 0.3700(8) 0.4121(7) 0.1045(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.1790(9) 0.4838(8) 0.1529(3) 0.035(2) Uani 1 1 d . . .
C1 C -0.0746(10) 0.6385(8) 0.1116(4) 0.029(2) Uani 1 1 d . . .
C30 C 0.2914(9) 0.3004(9) 0.0480(3) 0.028(2) Uani 1 1 d . . .
C29 C 0.3735(9) 0.3226(9) 0.0864(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.0355(10) 0.6575(9) 0.1114(4) 0.031(2) Uani 1 1 d . . .
N2 N -0.1000(9) 0.6831(8) 0.2338(3) 0.035(2) Uani 1 1 d . . .
C39 C 0.6354(11) -0.0375(11) 0.1007(4) 0.045(3) Uani 1 1 d . . .
C6 C -0.1194(10) 0.6459(8) 0.1529(4) 0.030(2) Uani 1 1 d . . .
C51 C 0.3989(11) 0.6199(10) 0.0216(5) 0.042(3) Uani 1 1 d . . .
N4 N -0.1060(11) 0.4162(8) 0.2410(4) 0.047(3) Uani 1 1 d . . .
C32 C 0.3709(11) 0.1429(9) 0.0464(4) 0.037(3) Uani 1 1 d . . .
H32 H 0.3683 0.0818 0.0323 0.045 Uiso 1 1 calc R . .
C7 C -0.2284(10) 0.6200(9) 0.1506(4) 0.033(2) Uani 1 1 d . . .
H7 H -0.2613 0.6229 0.1774 0.040 Uiso 1 1 calc R . .
C38 C 0.5604(10) 0.0313(9) 0.0796(4) 0.036(3) Uani 1 1 d . . .
H38 H 0.5359 0.0286 0.0475 0.043 Uiso 1 1 calc R . .
C3 C 0.0944(10) 0.6963(9) 0.1498(4) 0.037(3) Uani 1 1 d . . .
H3 H 0.1667 0.7143 0.1493 0.044 Uiso 1 1 calc R . .
C9 C -0.2357(9) 0.5896(8) 0.0706(4) 0.030(2) Uani 1 1 d . . .
H9 H -0.2765 0.5716 0.0421 0.036 Uiso 1 1 calc R . .
C8 C -0.2869(9) 0.5905(9) 0.1096(4) 0.036(3) Uani 1 1 d . . .
H8 H -0.3596 0.5714 0.1078 0.043 Uiso 1 1 calc R . .
C31 C 0.2938(11) 0.2106(9) 0.0293(4) 0.036(3) Uani 1 1 d . . .
H31 H 0.2412 0.1940 0.0039 0.043 Uiso 1 1 calc R . .
C34 C 0.4506(9) 0.2525(9) 0.1039(4) 0.032(2) Uani 1 1 d . . .
C18 C -0.1268(11) 0.3829(10) 0.1581(5) 0.043(3) Uani 1 1 d . . .
H18 H -0.1989 0.3635 0.1580 0.051 Uiso 1 1 calc R . .
C15 C 0.0792(10) 0.4445(9) 0.1555(4) 0.036(3) Uani 1 1 d . . .
C16 C 0.0160(10) 0.4153(9) 0.1138(4) 0.034(3) Uani 1 1 d . . .
C35 C 0.5289(11) 0.2806(10) 0.1421(4) 0.040(3) Uani 1 1 d . . .
H35 H 0.5805 0.2359 0.1560 0.048 Uiso 1 1 calc R . .
C17 C -0.0866(11) 0.3819(10) 0.1157(5) 0.040(3) Uani 1 1 d . . .
H17 H -0.1299 0.3584 0.0888 0.047 Uiso 1 1 calc R . .
C33 C 0.4502(10) 0.1605(9) 0.0828(4) 0.034(3) Uani 1 1 d . . .
O4 O -0.3485(11) 0.4838(9) 0.2789(5) 0.070(3) Uani 1 1 d . . .
C10 C -0.0386(11) 0.6709(9) 0.2723(4) 0.038(3) Uani 1 1 d . . .
H10 H 0.0351 0.6586 0.2717 0.045 Uiso 1 1 calc R . .
C23 C 0.2383(12) 0.5120(14) 0.1904(5) 0.057(5) Uani 1 1 d . . .
H23 H 0.3069 0.5377 0.1883 0.068 Uiso 1 1 calc R . .
C5 C -0.0526(10) 0.6807(8) 0.1928(4) 0.030(2) Uani 1 1 d . . .
C20 C 0.0397(11) 0.4430(10) 0.1985(4) 0.038(3) Uani 1 1 d . . .
C12 C -0.0191(12) 0.6636(10) 0.3593(4) 0.044(3) Uani 1 1 d . . .
H12 H 0.0556 0.6525 0.3678 0.053 Uiso 1 1 calc R . .
C42 C 0.7414(12) -0.1628(10) 0.1010(5) 0.047(3) Uani 1 1 d . . .
H42 H 0.7775 -0.2163 0.0908 0.057 Uiso 1 1 calc R . .
C36 C 0.5287(12) 0.3698(11) 0.1580(6) 0.052(4) Uani 1 1 d . . .
H36 H 0.5828 0.3917 0.1817 0.062 Uiso 1 1 calc R . .
C46 C 0.1400(10) 0.8082(9) -0.0087(4) 0.037(3) Uani 1 1 d . . .
C11 C -0.0727(11) 0.6745(10) 0.3157(4) 0.042(3) Uani 1 1 d . . .
C4 C 0.0492(10) 0.7101(10) 0.1905(4) 0.038(3) Uani 1 1 d . . .
H4 H 0.0904 0.7400 0.2163 0.045 Uiso 1 1 calc R . .
C49 C 0.4002(10) 0.6771(10) 0.1000(5) 0.042(3) Uani 1 1 d . . .
C50 C 0.4379(11) 0.6767(11) 0.0580(5) 0.048(3) Uani 1 1 d . . .
H50 H 0.4948 0.7190 0.0546 0.058 Uiso 1 1 calc R . .
C44 C 0.0022(13) 0.8565(9) 0.0360(5) 0.045(3) Uani 1 1 d . . .
C21 C 0.1093(12) 0.4688(12) 0.2379(4) 0.049(4) Uani 1 1 d . . .
H21 H 0.0889 0.4600 0.2672 0.059 Uiso 1 1 calc R . .
C40 C 0.6791(14) -0.0551(11) 0.1452(5) 0.056(4) Uani 1 1 d . . .
H40 H 0.6652 -0.0209 0.1715 0.068 Uiso 1 1 calc R . .
C13 C -0.0945(14) 0.6717(10) 0.3895(4) 0.046(3) Uani 1 1 d . . .
H13 H -0.0810 0.6666 0.4220 0.055 Uiso 1 1 calc R . .
C24 C -0.2009(12) 0.4413(10) 0.2418(5) 0.048(3) Uani 1 1 d . . .
H24 H -0.2452 0.4546 0.2135 0.057 Uiso 1 1 calc R . .
C19 C -0.0688(11) 0.4097(9) 0.1982(4) 0.039(3) Uani 1 1 d . . .
C47 C 0.2414(13) 0.8353(12) -0.0278(6) 0.059(4) Uani 1 1 d . . .
H47A H 0.3032 0.8027 -0.0102 0.089 Uiso 1 1 calc R . .
H47B H 0.2521 0.9047 -0.0254 0.089 Uiso 1 1 calc R . .
H47C H 0.2340 0.8161 -0.0600 0.089 Uiso 1 1 calc R . .
C22 C 0.2068(13) 0.5068(12) 0.2343(5) 0.050(4) Uani 1 1 d . . .
H22 H 0.2528 0.5293 0.2607 0.060 Uiso 1 1 calc R . .
C41 C 0.7494(14) -0.1344(10) 0.1448(5) 0.052(4) Uani 1 1 d . . .
H41 H 0.7934 -0.1619 0.1705 0.062 Uiso 1 1 calc R . .
C45 C 0.0988(14) 0.8705(11) 0.0193(5) 0.053(4) Uani 1 1 d . . .
H45 H 0.1381 0.9272 0.0280 0.064 Uiso 1 1 calc R . .
C52 C 0.4482(14) 0.6243(12) -0.0220(5) 0.055(4) Uani 1 1 d . . .
H52A H 0.5090 0.5802 -0.0195 0.083 Uiso 1 1 calc R . .
H52B H 0.4730 0.6896 -0.0264 0.083 Uiso 1 1 calc R . .
H52C H 0.3944 0.6062 -0.0482 0.083 Uiso 1 1 calc R . .
C25 C -0.2462(12) 0.4512(9) 0.2830(5) 0.046(3) Uani 1 1 d . . .
C14 C -0.1878(14) 0.6877(13) 0.3637(5) 0.059(4) Uani 1 1 d . . .
H14 H -0.2532 0.6969 0.3751 0.070 Uiso 1 1 calc R . .
C37 C 0.4486(11) 0.4276(17) 0.1391(5) 0.064(5) Uani 1 1 d . . .
H37 H 0.4483 0.4892 0.1526 0.077 Uiso 1 1 calc R . .
C27 C -0.292(2) 0.4610(12) 0.3533(7) 0.071(6) Uani 1 1 d . . .
H27 H -0.2917 0.4553 0.3853 0.085 Uiso 1 1 calc R . .
C26 C -0.2037(18) 0.4330(16) 0.3283(5) 0.075(6) Uani 1 1 d . . .
H26 H -0.1349 0.4086 0.3404 0.090 Uiso 1 1 calc R . .
C43 C -0.0339(16) 0.9331(12) 0.0670(6) 0.066(4) Uani 1 1 d . . .
H43A H -0.0941 0.9689 0.0501 0.099 Uiso 1 1 calc R . .
H43B H 0.0257 0.9768 0.0771 0.099 Uiso 1 1 calc R . .
H43C H -0.0566 0.9026 0.0938 0.099 Uiso 1 1 calc R . .
C48 C 0.4553(16) 0.7400(16) 0.1371(6) 0.073(5) Uani 1 1 d . . .
H48A H 0.4021 0.7799 0.1490 0.109 Uiso 1 1 calc R . .
H48B H 0.5069 0.7809 0.1248 0.109 Uiso 1 1 calc R . .
H48C H 0.4930 0.7005 0.1619 0.109 Uiso 1 1 calc R . .
C28 C -0.371(2) 0.4959(18) 0.3222(8) 0.086(7) Uani 1 1 d . . .
H28 H -0.4348 0.5249 0.3294 0.103 Uiso 1 1 calc R . .
N7 N 0.547(4) 0.146(2) 0.2449(10) 0.18(2) Uani 1 1 d . . .
C53 C 0.476(4) 0.201(3) 0.2443(9) 0.146(17) Uani 1 1 d . . .
C54 C 0.391(2) 0.270(3) 0.2486(9) 0.121(12) Uani 1 1 d . . .
H54A H 0.4085 0.3043 0.2778 0.182 Uiso 1 1 calc R . .
H54B H 0.3231 0.2366 0.2475 0.182 Uiso 1 1 calc R . .
H54C H 0.3858 0.3162 0.2233 0.182 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 O7 2.324(9) . ?
Dy1 O11 2.335(8) 3_565 ?
Dy1 O8 2.339(8) . ?
Dy1 O11 2.344(8) . ?
Dy1 O1 2.351(8) . ?
Dy1 O3 2.403(8) 3_565 ?
Dy1 O5 2.406(8) 3_565 ?
Dy1 N1 2.563(9) . ?
Dy1 Dy2 3.5465(8) 3_565 ?
Dy1 Dy2 3.8205(8) . ?
Dy1 Dy1 3.8267(11) 3_565 ?
Dy2 O9 2.294(9) . ?
Dy2 O10 2.316(8) . ?
Dy2 O11 2.321(8) 3_565 ?
Dy2 O3 2.362(7) . ?
Dy2 O1 2.382(8) . ?
Dy2 O5 2.402(8) . ?
Dy2 N3 2.508(10) . ?
Dy2 N5 2.520(9) . ?
Dy2 Dy1 3.5466(8) 3_565 ?
O11 Dy2 2.320(8) 3_565 ?
O11 Dy1 2.335(8) 3_565 ?
O11 H11 1.0000 . ?
O1 C2 1.340(14) . ?
O5 C30 1.304(14) . ?
O5 Dy1 2.406(8) 3_565 ?
O8 C46 1.278(16) . ?
O3 C16 1.320(14) . ?
O3 Dy1 2.403(8) 3_565 ?
O7 C44 1.237(16) . ?
O9 C49 1.264(16) . ?
O10 C51 1.271(17) . ?
N6 C38 1.253(16) . ?
N6 C33 1.395(16) . ?
O6 C39 1.363(17) . ?
O6 C42 1.367(17) . ?
N1 C9 1.317(16) . ?
N1 C1 1.353(16) . ?
O2 C11 1.359(17) . ?
O2 C14 1.376(16) . ?
N5 C37 1.326(17) . ?
N5 C29 1.364(17) . ?
N3 C23 1.30(2) . ?
N3 C15 1.389(17) . ?
C1 C2 1.417(17) . ?
C1 C6 1.428(15) . ?
C30 C31 1.374(17) . ?
C30 C29 1.447(16) . ?
C29 C34 1.422(16) . ?
C2 C3 1.368(17) . ?
N2 C10 1.283(16) . ?
N2 C5 1.434(15) . ?
C39 C40 1.366(19) . ?
C39 C38 1.425(19) . ?
C6 C7 1.416(17) . ?
C6 C5 1.424(16) . ?
C51 C50 1.37(2) . ?
C51 C52 1.516(19) . ?
N4 C24 1.253(19) . ?
N4 C19 1.419(15) . ?
C32 C33 1.372(18) . ?
C32 C31 1.395(16) . ?
C32 H32 0.9500 . ?
C7 C8 1.378(18) . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C3 C4 1.422(17) . ?
C3 H3 0.9500 . ?
C9 C8 1.409(15) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C34 C33 1.429(18) . ?
C34 C35 1.433(18) . ?
C18 C19 1.35(2) . ?
C18 C17 1.422(17) . ?
C18 H18 0.9500 . ?
C15 C16 1.420(18) . ?
C15 C20 1.437(16) . ?
C16 C17 1.387(19) . ?
C35 C36 1.33(2) . ?
C35 H35 0.9500 . ?
C17 H17 0.9500 . ?
O4 C25 1.36(2) . ?
O4 C28 1.37(2) . ?
C10 C11 1.414(18) . ?
C10 H10 0.9500 . ?
C23 C22 1.42(2) . ?
C23 H23 0.9500 . ?
C5 C4 1.363(18) . ?
C20 C21 1.39(2) . ?
C20 C19 1.446(19) . ?
C12 C11 1.368(19) . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C42 C41 1.34(2) . ?
C42 H42 0.9500 . ?
C36 C37 1.35(2) . ?
C36 H36 0.9500 . ?
C46 C45 1.36(2) . ?
C46 C47 1.527(19) . ?
C4 H4 0.9500 . ?
C49 C50 1.40(2) . ?
C49 C48 1.49(2) . ?
C50 H50 0.9500 . ?
C44 C45 1.40(2) . ?
C44 C43 1.53(2) . ?
C21 C22 1.36(2) . ?
C21 H21 0.9500 . ?
C40 C41 1.42(2) . ?
C40 H40 0.9500 . ?
C13 C14 1.32(2) . ?
C13 H13 0.9500 . ?
C24 C25 1.429(18) . ?
C24 H24 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C22 H22 0.9500 . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C25 C26 1.38(2) . ?
C14 H14 0.9500 . ?
C37 H37 0.9500 . ?
C27 C28 1.34(3) . ?
C27 C26 1.48(3) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C28 H28 0.9500 . ?
N7 C53 1.18(6) . ?
C53 C54 1.46(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O7 Dy1 O11 139.9(3) . 3_565 ?
O7 Dy1 O8 73.0(3) . . ?
O11 Dy1 O8 77.7(3) 3_565 . ?
O7 Dy1 O11 144.6(3) . . ?
O11 Dy1 O11 70.2(3) 3_565 . ?
O8 Dy1 O11 142.2(3) . . ?
O7 Dy1 O1 79.4(3) . . ?
O11 Dy1 O1 71.1(3) 3_565 . ?
O8 Dy1 O1 84.6(3) . . ?
O11 Dy1 O1 102.9(3) . . ?
O7 Dy1 O3 124.3(3) . 3_565 ?
O11 Dy1 O3 76.6(3) 3_565 3_565 ?
O8 Dy1 O3 81.9(3) . 3_565 ?
O11 Dy1 O3 71.8(3) . 3_565 ?
O1 Dy1 O3 146.9(3) . 3_565 ?
O7 Dy1 O5 86.8(3) . 3_565 ?
O11 Dy1 O5 132.6(3) 3_565 3_565 ?
O8 Dy1 O5 123.2(3) . 3_565 ?
O11 Dy1 O5 70.4(3) . 3_565 ?
O1 Dy1 O5 143.7(3) . 3_565 ?
O3 Dy1 O5 66.9(3) 3_565 3_565 ?
O7 Dy1 N1 75.9(3) . . ?
O11 Dy1 N1 114.1(3) 3_565 . ?
O8 Dy1 N1 140.6(3) . . ?
O11 Dy1 N1 73.1(3) . . ?
O1 Dy1 N1 66.4(3) . . ?
O3 Dy1 N1 136.5(3) 3_565 . ?
O5 Dy1 N1 77.8(3) 3_565 . ?
O7 Dy1 Dy2 128.8(2) . 3_565 ?
O11 Dy1 Dy2 90.2(2) 3_565 3_565 ?
O8 Dy1 Dy2 123.1(2) . 3_565 ?
O11 Dy1 Dy2 40.26(19) . 3_565 ?
O1 Dy1 Dy2 143.15(19) . 3_565 ?
O3 Dy1 Dy2 41.45(18) 3_565 3_565 ?
O5 Dy1 Dy2 42.4(2) 3_565 3_565 ?
N1 Dy1 Dy2 95.2(2) . 3_565 ?
O7 Dy1 Dy2 112.7(2) . . ?
O11 Dy1 Dy2 34.72(19) 3_565 . ?
O8 Dy1 Dy2 81.2(2) . . ?
O11 Dy1 Dy2 83.59(19) . . ?
O1 Dy1 Dy2 36.5(2) . . ?
O3 Dy1 Dy2 111.22(19) 3_565 . ?
O5 Dy1 Dy2 153.3(2) 3_565 . ?
N1 Dy1 Dy2 89.3(2) . . ?
Dy2 Dy1 Dy2 117.542(18) 3_565 . ?
O7 Dy1 Dy1 165.0(2) . 3_565 ?
O11 Dy1 Dy1 35.20(19) 3_565 3_565 ?
O8 Dy1 Dy1 110.7(2) . 3_565 ?
O11 Dy1 Dy1 35.04(18) . 3_565 ?
O1 Dy1 Dy1 86.48(19) . 3_565 ?
O3 Dy1 Dy1 70.53(18) 3_565 3_565 ?
O5 Dy1 Dy1 102.0(2) 3_565 3_565 ?
N1 Dy1 Dy1 94.1(2) . 3_565 ?
Dy2 Dy1 Dy1 62.280(17) 3_565 3_565 ?
Dy2 Dy1 Dy1 55.262(14) . 3_565 ?
O9 Dy2 O10 73.6(3) . . ?
O9 Dy2 O11 129.2(3) . 3_565 ?
O10 Dy2 O11 74.0(3) . 3_565 ?
O9 Dy2 O3 145.4(3) . . ?
O10 Dy2 O3 140.7(3) . . ?
O11 Dy2 O3 73.0(3) 3_565 . ?
O9 Dy2 O1 83.9(3) . . ?
O10 Dy2 O1 108.5(3) . . ?
O11 Dy2 O1 70.7(3) 3_565 . ?
O3 Dy2 O1 79.8(3) . . ?
O9 Dy2 O5 139.4(3) . . ?
O10 Dy2 O5 81.9(3) . . ?
O11 Dy2 O5 70.9(3) 3_565 . ?
O3 Dy2 O5 67.6(3) . . ?
O1 Dy2 O5 135.2(3) . . ?
O9 Dy2 N3 80.7(3) . . ?
O10 Dy2 N3 150.2(3) . . ?
O11 Dy2 N3 135.4(3) 3_565 . ?
O3 Dy2 N3 67.2(3) . . ?
O1 Dy2 N3 82.9(3) . . ?
O5 Dy2 N3 109.8(3) . . ?
O9 Dy2 N5 78.5(3) . . ?
O10 Dy2 N5 82.5(3) . . ?
O11 Dy2 N5 133.6(3) 3_565 . ?
O3 Dy2 N5 105.7(3) . . ?
O1 Dy2 N5 155.7(3) . . ?
O5 Dy2 N5 66.5(3) . . ?
N3 Dy2 N5 77.8(3) . . ?
O9 Dy2 Dy1 169.6(2) . 3_565 ?
O10 Dy2 Dy1 98.3(2) . 3_565 ?
O11 Dy2 Dy1 40.75(19) 3_565 3_565 ?
O3 Dy2 Dy1 42.35(19) . 3_565 ?
O1 Dy2 Dy1 92.8(2) . 3_565 ?
O5 Dy2 Dy1 42.5(2) . 3_565 ?
N3 Dy2 Dy1 108.7(3) . 3_565 ?
N5 Dy2 Dy1 107.3(2) . 3_565 ?
O9 Dy2 Dy1 110.7(2) . . ?
O10 Dy2 Dy1 93.1(2) . . ?
O11 Dy2 Dy1 34.97(19) 3_565 . ?
O3 Dy2 Dy1 70.97(19) . . ?
O1 Dy2 Dy1 35.90(19) . . ?
O5 Dy2 Dy1 102.27(19) . . ?
N3 Dy2 Dy1 110.1(2) . . ?
N5 Dy2 Dy1 168.3(2) . . ?
Dy1 Dy2 Dy1 62.458(18) 3_565 . ?
Dy2 O11 Dy1 110.3(3) 3_565 3_565 ?
Dy2 O11 Dy1 99.0(3) 3_565 . ?
Dy1 O11 Dy1 109.8(3) 3_565 . ?
Dy2 O11 H11 112.3 3_565 . ?
Dy1 O11 H11 112.3 3_565 . ?
Dy1 O11 H11 112.3 . . ?
C2 O1 Dy1 117.8(7) . . ?
C2 O1 Dy2 124.8(7) . . ?
Dy1 O1 Dy2 107.7(3) . . ?
C30 O5 Dy2 120.8(7) . . ?
C30 O5 Dy1 138.2(8) . 3_565 ?
Dy2 O5 Dy1 95.1(3) . 3_565 ?
C46 O8 Dy1 133.5(8) . . ?
C16 O3 Dy2 119.6(7) . . ?
C16 O3 Dy1 143.9(8) . 3_565 ?
Dy2 O3 Dy1 96.2(3) . 3_565 ?
C44 O7 Dy1 132.4(9) . . ?
C49 O9 Dy2 135.7(9) . . ?
C51 O10 Dy2 136.3(8) . . ?
C38 N6 C33 119.9(11) . . ?
C39 O6 C42 107.7(10) . . ?
C9 N1 C1 119.2(10) . . ?
C9 N1 Dy1 127.8(7) . . ?
C1 N1 Dy1 112.6(7) . . ?
C11 O2 C14 106.5(12) . . ?
C37 N5 C29 112.6(13) . . ?
C37 N5 Dy2 130.8(11) . . ?
C29 N5 Dy2 116.3(7) . . ?
C23 N3 C15 118.8(12) . . ?
C23 N3 Dy2 127.0(11) . . ?
C15 N3 Dy2 113.5(8) . . ?
N1 C1 C2 117.4(10) . . ?
N1 C1 C6 121.9(11) . . ?
C2 C1 C6 120.7(11) . . ?
O5 C30 C31 123.2(11) . . ?
O5 C30 C29 119.9(11) . . ?
C31 C30 C29 116.9(10) . . ?
N5 C29 C34 123.6(11) . . ?
N5 C29 C30 116.2(10) . . ?
C34 C29 C30 120.2(11) . . ?
O1 C2 C3 122.5(11) . . ?
O1 C2 C1 118.9(11) . . ?
C3 C2 C1 118.6(11) . . ?
C10 N2 C5 118.1(11) . . ?
O6 C39 C40 108.7(12) . . ?
O6 C39 C38 118.1(11) . . ?
C40 C39 C38 133.1(13) . . ?
C7 C6 C5 125.0(11) . . ?
C7 C6 C1 117.0(11) . . ?
C5 C6 C1 118.0(11) . . ?
O10 C51 C50 124.1(13) . . ?
O10 C51 C52 115.9(13) . . ?
C50 C51 C52 120.0(13) . . ?
C24 N4 C19 119.1(13) . . ?
C33 C32 C31 123.0(12) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C8 C7 C6 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N6 C38 C39 120.0(12) . . ?
N6 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C2 C3 C4 121.0(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C9 C8 123.7(10) . . ?
N1 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C7 C8 C9 118.0(11) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C30 C31 C32 122.3(12) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C29 C34 C33 120.5(11) . . ?
C29 C34 C35 116.5(11) . . ?
C33 C34 C35 123.0(11) . . ?
C19 C18 C17 123.9(13) . . ?
C19 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N3 C15 C16 117.4(10) . . ?
N3 C15 C20 119.9(12) . . ?
C16 C15 C20 122.5(12) . . ?
O3 C16 C17 123.6(12) . . ?
O3 C16 C15 118.8(11) . . ?
C17 C16 C15 117.6(11) . . ?
C36 C35 C34 119.7(12) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C16 C17 C18 119.9(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C32 C33 N6 126.4(12) . . ?
C32 C33 C34 117.1(11) . . ?
N6 C33 C34 116.3(11) . . ?
C25 O4 C28 107.4(17) . . ?
N2 C10 C11 124.7(13) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
N3 C23 C22 123.9(16) . . ?
N3 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C4 C5 C6 120.2(11) . . ?
C4 C5 N2 124.0(11) . . ?
C6 C5 N2 115.8(11) . . ?
C21 C20 C15 118.2(12) . . ?
C21 C20 C19 124.3(11) . . ?
C15 C20 C19 117.4(12) . . ?
C11 C12 C13 107.7(13) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C41 C42 O6 109.9(12) . . ?
C41 C42 H42 125.0 . . ?
O6 C42 H42 125.0 . . ?
C35 C36 C37 117.3(15) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
O8 C46 C45 124.8(12) . . ?
O8 C46 C47 115.9(13) . . ?
C45 C46 C47 119.3(13) . . ?
O2 C11 C12 108.4(12) . . ?
O2 C11 C10 119.3(12) . . ?
C12 C11 C10 132.3(13) . . ?
C5 C4 C3 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O9 C49 C50 125.3(12) . . ?
O9 C49 C48 116.6(14) . . ?
C50 C49 C48 118.0(13) . . ?
C51 C50 C49 124.8(13) . . ?
C51 C50 H50 117.6 . . ?
C49 C50 H50 117.6 . . ?
O7 C44 C45 126.0(14) . . ?
O7 C44 C43 115.7(14) . . ?
C45 C44 C43 118.2(13) . . ?
C22 C21 C20 119.9(12) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C39 C40 C41 106.8(13) . . ?
C39 C40 H40 126.6 . . ?
C41 C40 H40 126.6 . . ?
C14 C13 C12 106.1(12) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
N4 C24 C25 123.8(15) . . ?
N4 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C18 C19 N4 126.3(13) . . ?
C18 C19 C20 118.6(11) . . ?
N4 C19 C20 114.9(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C22 C23 118.6(15) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C42 C41 C40 106.7(13) . . ?
C42 C41 H41 126.6 . . ?
C40 C41 H41 126.6 . . ?
C46 C45 C44 124.2(14) . . ?
C46 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C25 C26 111.5(14) . . ?
O4 C25 C24 117.5(14) . . ?
C26 C25 C24 131.1(16) . . ?
C13 C14 O2 111.3(13) . . ?
C13 C14 H14 124.4 . . ?
O2 C14 H14 124.4 . . ?
N5 C37 C36 130.1(18) . . ?
N5 C37 H37 114.9 . . ?
C36 C37 H37 114.9 . . ?
C28 C27 C26 107.3(16) . . ?
C28 C27 H27 126.3 . . ?
C26 C27 H27 126.3 . . ?
C25 C26 C27 103.0(19) . . ?
C25 C26 H26 128.5 . . ?
C27 C26 H26 128.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C28 O4 110.3(19) . . ?
C27 C28 H28 124.9 . . ?
O4 C28 H28 124.9 . . ?
N7 C53 C54 174(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
O7 Dy1 Dy2 O9 -18.8(3) . . . . ?
O11 Dy1 Dy2 O9 129.6(4) 3_565 . . . ?
O8 Dy1 Dy2 O9 48.5(3) . . . . ?
O11 Dy1 Dy2 O9 -166.2(3) . . . . ?
O1 Dy1 Dy2 O9 -44.2(4) . . . . ?
O3 Dy1 Dy2 O9 126.2(3) 3_565 . . . ?
O5 Dy1 Dy2 O9 -153.3(5) 3_565 . . . ?
N1 Dy1 Dy2 O9 -93.1(3) . . . . ?
Dy2 Dy1 Dy2 O9 171.4(2) 3_565 . . . ?
Dy1 Dy1 Dy2 O9 171.4(2) 3_565 . . . ?
O7 Dy1 Dy2 O10 -92.4(3) . . . . ?
O11 Dy1 Dy2 O10 55.9(4) 3_565 . . . ?
O8 Dy1 Dy2 O10 -25.1(3) . . . . ?
O11 Dy1 Dy2 O10 120.1(3) . . . . ?
O1 Dy1 Dy2 O10 -117.8(4) . . . . ?
O3 Dy1 Dy2 O10 52.5(3) 3_565 . . . ?
O5 Dy1 Dy2 O10 133.0(5) 3_565 . . . ?
N1 Dy1 Dy2 O10 -166.8(3) . . . . ?
Dy2 Dy1 Dy2 O10 97.8(2) 3_565 . . . ?
Dy1 Dy1 Dy2 O10 97.8(2) 3_565 . . . ?
O7 Dy1 Dy2 O11 -148.4(4) . . . 3_565 ?
O8 Dy1 Dy2 O11 -81.1(4) . . . 3_565 ?
O11 Dy1 Dy2 O11 64.2(4) . . . 3_565 ?
O1 Dy1 Dy2 O11 -173.8(4) . . . 3_565 ?
O3 Dy1 Dy2 O11 -3.4(4) 3_565 . . 3_565 ?
O5 Dy1 Dy2 O11 77.1(5) 3_565 . . 3_565 ?
N1 Dy1 Dy2 O11 137.3(4) . . . 3_565 ?
Dy2 Dy1 Dy2 O11 41.8(3) 3_565 . . 3_565 ?
Dy1 Dy1 Dy2 O11 41.8(3) 3_565 . . 3_565 ?
O7 Dy1 Dy2 O3 124.4(3) . . . . ?
O11 Dy1 Dy2 O3 -87.2(4) 3_565 . . . ?
O8 Dy1 Dy2 O3 -168.3(3) . . . . ?
O11 Dy1 Dy2 O3 -23.0(3) . . . . ?
O1 Dy1 Dy2 O3 99.0(4) . . . . ?
O3 Dy1 Dy2 O3 -90.7(3) 3_565 . . . ?
O5 Dy1 Dy2 O3 -10.2(5) 3_565 . . . ?
N1 Dy1 Dy2 O3 50.0(3) . . . . ?
Dy2 Dy1 Dy2 O3 -45.4(2) 3_565 . . . ?
Dy1 Dy1 Dy2 O3 -45.4(2) 3_565 . . . ?
O7 Dy1 Dy2 O1 25.4(4) . . . . ?
O11 Dy1 Dy2 O1 173.8(4) 3_565 . . . ?
O8 Dy1 Dy2 O1 92.7(4) . . . . ?
O11 Dy1 Dy2 O1 -122.0(4) . . . . ?
O3 Dy1 Dy2 O1 170.4(4) 3_565 . . . ?
O5 Dy1 Dy2 O1 -109.1(5) 3_565 . . . ?
N1 Dy1 Dy2 O1 -48.9(4) . . . . ?
Dy2 Dy1 Dy2 O1 -144.4(3) 3_565 . . . ?
Dy1 Dy1 Dy2 O1 -144.4(3) 3_565 . . . ?
O7 Dy1 Dy2 O5 -174.8(3) . . . . ?
O11 Dy1 Dy2 O5 -26.4(4) 3_565 . . . ?
O8 Dy1 Dy2 O5 -107.5(3) . . . . ?
O11 Dy1 Dy2 O5 37.8(3) . . . . ?
O1 Dy1 Dy2 O5 159.8(4) . . . . ?
O3 Dy1 Dy2 O5 -29.8(3) 3_565 . . . ?
O5 Dy1 Dy2 O5 50.7(6) 3_565 . . . ?
N1 Dy1 Dy2 O5 110.9(3) . . . . ?
Dy2 Dy1 Dy2 O5 15.4(2) 3_565 . . . ?
Dy1 Dy1 Dy2 O5 15.4(2) 3_565 . . . ?
O7 Dy1 Dy2 N3 68.6(4) . . . . ?
O11 Dy1 Dy2 N3 -143.0(4) 3_565 . . . ?
O8 Dy1 Dy2 N3 135.9(4) . . . . ?
O11 Dy1 Dy2 N3 -78.8(3) . . . . ?
O1 Dy1 Dy2 N3 43.2(4) . . . . ?
O3 Dy1 Dy2 N3 -146.4(3) 3_565 . . . ?
O5 Dy1 Dy2 N3 -66.0(5) 3_565 . . . ?
N1 Dy1 Dy2 N3 -5.8(4) . . . . ?
Dy2 Dy1 Dy2 N3 -101.2(3) 3_565 . . . ?
Dy1 Dy1 Dy2 N3 -101.2(3) 3_565 . . . ?
O7 Dy1 Dy2 N5 -160.2(11) . . . . ?
O11 Dy1 Dy2 N5 -11.8(11) 3_565 . . . ?
O8 Dy1 Dy2 N5 -92.9(11) . . . . ?
O11 Dy1 Dy2 N5 52.4(11) . . . . ?
O1 Dy1 Dy2 N5 174.4(11) . . . . ?
O3 Dy1 Dy2 N5 -15.2(11) 3_565 . . . ?
O5 Dy1 Dy2 N5 65.3(12) 3_565 . . . ?
N1 Dy1 Dy2 N5 125.5(11) . . . . ?
Dy2 Dy1 Dy2 N5 30.0(11) 3_565 . . . ?
Dy1 Dy1 Dy2 N5 30.0(11) 3_565 . . . ?
O7 Dy1 Dy2 Dy1 169.8(2) . . . 3_565 ?
O11 Dy1 Dy2 Dy1 -41.8(3) 3_565 . . 3_565 ?
O8 Dy1 Dy2 Dy1 -122.9(2) . . . 3_565 ?
O11 Dy1 Dy2 Dy1 22.38(18) . . . 3_565 ?
O1 Dy1 Dy2 Dy1 144.4(3) . . . 3_565 ?
O3 Dy1 Dy2 Dy1 -45.23(19) 3_565 . . 3_565 ?
O5 Dy1 Dy2 Dy1 35.3(4) 3_565 . . 3_565 ?
N1 Dy1 Dy2 Dy1 95.4(2) . . . 3_565 ?
Dy2 Dy1 Dy2 Dy1 0.0 3_565 . . 3_565 ?
O7 Dy1 O11 Dy2 90.6(5) . . . 3_565 ?
O11 Dy1 O11 Dy2 -115.5(4) 3_565 . . 3_565 ?
O8 Dy1 O11 Dy2 -81.8(5) . . . 3_565 ?
O1 Dy1 O11 Dy2 -179.6(2) . . . 3_565 ?
O3 Dy1 O11 Dy2 -33.6(3) 3_565 . . 3_565 ?
O5 Dy1 O11 Dy2 37.6(3) 3_565 . . 3_565 ?
N1 Dy1 O11 Dy2 120.3(3) . . . 3_565 ?
Dy2 Dy1 O11 Dy2 -148.5(2) . . . 3_565 ?
Dy1 Dy1 O11 Dy2 -115.5(4) 3_565 . . 3_565 ?
O7 Dy1 O11 Dy1 -153.9(4) . . . 3_565 ?
O11 Dy1 O11 Dy1 0.0 3_565 . . 3_565 ?
O8 Dy1 O11 Dy1 33.7(6) . . . 3_565 ?
O1 Dy1 O11 Dy1 -64.1(4) . . . 3_565 ?
O3 Dy1 O11 Dy1 81.8(3) 3_565 . . 3_565 ?
O5 Dy1 O11 Dy1 153.1(4) 3_565 . . 3_565 ?
N1 Dy1 O11 Dy1 -124.2(4) . . . 3_565 ?
Dy2 Dy1 O11 Dy1 115.5(4) 3_565 . . 3_565 ?
Dy2 Dy1 O11 Dy1 -33.0(2) . . . 3_565 ?
O7 Dy1 O1 C2 56.0(8) . . . . ?
O11 Dy1 O1 C2 -151.5(9) 3_565 . . . ?
O8 Dy1 O1 C2 129.7(8) . . . . ?
O11 Dy1 O1 C2 -87.9(8) . . . . ?
O3 Dy1 O1 C2 -164.3(7) 3_565 . . . ?
O5 Dy1 O1 C2 -13.5(10) 3_565 . . . ?
N1 Dy1 O1 C2 -23.1(8) . . . . ?
Dy2 Dy1 O1 C2 -88.3(8) 3_565 . . . ?
Dy2 Dy1 O1 C2 -147.7(9) . . . . ?
Dy1 Dy1 O1 C2 -119.1(8) 3_565 . . . ?
O7 Dy1 O1 Dy2 -156.3(4) . . . . ?
O11 Dy1 O1 Dy2 -3.7(3) 3_565 . . . ?
O8 Dy1 O1 Dy2 -82.6(3) . . . . ?
O11 Dy1 O1 Dy2 59.8(4) . . . . ?
O3 Dy1 O1 Dy2 -16.6(6) 3_565 . . . ?
O5 Dy1 O1 Dy2 134.2(4) 3_565 . . . ?
N1 Dy1 O1 Dy2 124.6(4) . . . . ?
Dy2 Dy1 O1 Dy2 59.4(5) 3_565 . . . ?
Dy1 Dy1 O1 Dy2 28.6(2) 3_565 . . . ?
O9 Dy2 O1 C2 -76.1(9) . . . . ?
O10 Dy2 O1 C2 -146.5(9) . . . . ?
O11 Dy2 O1 C2 148.7(10) 3_565 . . . ?
O3 Dy2 O1 C2 73.3(9) . . . . ?
O5 Dy2 O1 C2 116.3(9) . . . . ?
N3 Dy2 O1 C2 5.2(9) . . . . ?
N5 Dy2 O1 C2 -32.4(13) . . . . ?
Dy1 Dy2 O1 C2 113.8(9) 3_565 . . . ?
Dy1 Dy2 O1 C2 144.9(11) . . . . ?
O9 Dy2 O1 Dy1 139.1(3) . . . . ?
O10 Dy2 O1 Dy1 68.6(4) . . . . ?
O11 Dy2 O1 Dy1 3.8(3) 3_565 . . . ?
O3 Dy2 O1 Dy1 -71.6(3) . . . . ?
O5 Dy2 O1 Dy1 -28.6(5) . . . . ?
N3 Dy2 O1 Dy1 -139.6(4) . . . . ?
N5 Dy2 O1 Dy1 -177.3(6) . . . . ?
Dy1 Dy2 O1 Dy1 -31.1(3) 3_565 . . . ?
O9 Dy2 O5 C30 38.0(10) . . . . ?
O10 Dy2 O5 C30 90.7(8) . . . . ?
O11 Dy2 O5 C30 166.5(8) 3_565 . . . ?
O3 Dy2 O5 C30 -114.6(8) . . . . ?
O1 Dy2 O5 C30 -161.1(7) . . . . ?
N3 Dy2 O5 C30 -60.9(8) . . . . ?
N5 Dy2 O5 C30 5.4(7) . . . . ?
Dy1 Dy2 O5 C30 -157.4(9) 3_565 . . . ?
Dy1 Dy2 O5 C30 -177.8(7) . . . . ?
O9 Dy2 O5 Dy1 -164.6(3) . . . 3_565 ?
O10 Dy2 O5 Dy1 -111.9(3) . . . 3_565 ?
O11 Dy2 O5 Dy1 -36.1(3) 3_565 . . 3_565 ?
O3 Dy2 O5 Dy1 42.8(3) . . . 3_565 ?
O1 Dy2 O5 Dy1 -3.7(5) . . . 3_565 ?
N3 Dy2 O5 Dy1 96.5(3) . . . 3_565 ?
N5 Dy2 O5 Dy1 162.8(4) . . . 3_565 ?
Dy1 Dy2 O5 Dy1 -20.4(3) . . . 3_565 ?
O7 Dy1 O8 C46 20.5(10) . . . . ?
O11 Dy1 O8 C46 -131.8(10) 3_565 . . . ?
O11 Dy1 O8 C46 -164.1(9) . . . . ?
O1 Dy1 O8 C46 -60.0(10) . . . . ?
O3 Dy1 O8 C46 150.3(10) 3_565 . . . ?
O5 Dy1 O8 C46 94.9(10) 3_565 . . . ?
N1 Dy1 O8 C46 -18.7(12) . . . . ?
Dy2 Dy1 O8 C46 146.1(9) 3_565 . . . ?
Dy2 Dy1 O8 C46 -96.6(10) . . . . ?
Dy1 Dy1 O8 C46 -144.2(10) 3_565 . . . ?
O9 Dy2 O3 C16 -6.5(10) . . . . ?
O10 Dy2 O3 C16 -176.4(7) . . . . ?
O11 Dy2 O3 C16 -142.4(8) 3_565 . . . ?
O1 Dy2 O3 C16 -69.6(8) . . . . ?
O5 Dy2 O3 C16 141.7(8) . . . . ?
N3 Dy2 O3 C16 17.0(7) . . . . ?
N5 Dy2 O3 C16 86.1(8) . . . . ?
Dy1 Dy2 O3 C16 -175.3(9) 3_565 . . . ?
Dy1 Dy2 O3 C16 -105.7(8) . . . . ?
O9 Dy2 O3 Dy1 168.8(4) . . . 3_565 ?
O10 Dy2 O3 Dy1 -1.1(6) . . . 3_565 ?
O11 Dy2 O3 Dy1 32.9(3) 3_565 . . 3_565 ?
O1 Dy2 O3 Dy1 105.7(3) . . . 3_565 ?
O5 Dy2 O3 Dy1 -43.0(3) . . . 3_565 ?
N3 Dy2 O3 Dy1 -167.7(4) . . . 3_565 ?
N5 Dy2 O3 Dy1 -98.6(3) . . . 3_565 ?
Dy1 Dy2 O3 Dy1 69.65(19) . . . 3_565 ?
O11 Dy1 O7 C44 18.4(14) 3_565 . . . ?
O8 Dy1 O7 C44 -26.4(12) . . . . ?
O11 Dy1 O7 C44 158.5(11) . . . . ?
O1 Dy1 O7 C44 61.1(12) . . . . ?
O3 Dy1 O7 C44 -93.5(12) 3_565 . . . ?
O5 Dy1 O7 C44 -152.6(12) 3_565 . . . ?
N1 Dy1 O7 C44 129.2(12) . . . . ?
Dy2 Dy1 O7 C44 -145.6(11) 3_565 . . . ?
Dy2 Dy1 O7 C44 46.1(13) . . . . ?
Dy1 Dy1 O7 C44 80.4(16) 3_565 . . . ?
O10 Dy2 O9 C49 1.5(12) . . . . ?
O11 Dy2 O9 C49 -50.9(14) 3_565 . . . ?
O3 Dy2 O9 C49 -171.9(11) . . . . ?
O1 Dy2 O9 C49 -109.9(13) . . . . ?
O5 Dy2 O9 C49 56.8(14) . . . . ?
N3 Dy2 O9 C49 166.3(13) . . . . ?
N5 Dy2 O9 C49 87.0(13) . . . . ?
Dy1 Dy2 O9 C49 -38(2) 3_565 . . . ?
Dy1 Dy2 O9 C49 -85.6(13) . . . . ?
O9 Dy2 O10 C51 -1.9(11) . . . . ?
O11 Dy2 O10 C51 138.4(12) 3_565 . . . ?
O3 Dy2 O10 C51 172.1(11) . . . . ?
O1 Dy2 O10 C51 75.6(12) . . . . ?
O5 Dy2 O10 C51 -149.3(12) . . . . ?
N3 Dy2 O10 C51 -33.3(15) . . . . ?
N5 Dy2 O10 C51 -82.1(12) . . . . ?
Dy1 Dy2 O10 C51 171.4(11) 3_565 . . . ?
Dy1 Dy2 O10 C51 108.8(12) . . . . ?
O7 Dy1 N1 C9 105.1(10) . . . . ?
O11 Dy1 N1 C9 -116.2(10) 3_565 . . . ?
O8 Dy1 N1 C9 143.6(9) . . . . ?
O11 Dy1 N1 C9 -57.7(10) . . . . ?
O1 Dy1 N1 C9 -170.5(11) . . . . ?
O3 Dy1 N1 C9 -20.4(12) 3_565 . . . ?
O5 Dy1 N1 C9 15.3(10) 3_565 . . . ?
Dy2 Dy1 N1 C9 -23.6(10) 3_565 . . . ?
Dy2 Dy1 N1 C9 -141.2(10) . . . . ?
Dy1 Dy1 N1 C9 -86.1(10) 3_565 . . . ?
O7 Dy1 N1 C1 -67.7(8) . . . . ?
O11 Dy1 N1 C1 71.0(8) 3_565 . . . ?
O8 Dy1 N1 C1 -29.2(10) . . . . ?
O11 Dy1 N1 C1 129.5(8) . . . . ?
O1 Dy1 N1 C1 16.7(7) . . . . ?
O3 Dy1 N1 C1 166.8(7) 3_565 . . . ?
O5 Dy1 N1 C1 -157.5(8) 3_565 . . . ?
Dy2 Dy1 N1 C1 163.6(7) 3_565 . . . ?
Dy2 Dy1 N1 C1 46.0(8) . . . . ?
Dy1 Dy1 N1 C1 101.1(8) 3_565 . . . ?
O9 Dy2 N5 C37 21.3(13) . . . . ?
O10 Dy2 N5 C37 96.0(13) . . . . ?
O11 Dy2 N5 C37 155.4(12) 3_565 . . . ?
O3 Dy2 N5 C37 -123.3(13) . . . . ?
O1 Dy2 N5 C37 -23.2(17) . . . . ?
O5 Dy2 N5 C37 -179.7(14) . . . . ?
N3 Dy2 N5 C37 -61.5(13) . . . . ?
Dy1 Dy2 N5 C37 -167.6(13) 3_565 . . . ?
Dy1 Dy2 N5 C37 164.8(11) . . . . ?
O9 Dy2 N5 C29 -164.9(8) . . . . ?
O10 Dy2 N5 C29 -90.2(8) . . . . ?
O11 Dy2 N5 C29 -30.8(9) 3_565 . . . ?
O3 Dy2 N5 C29 50.5(8) . . . . ?
O1 Dy2 N5 C29 150.6(7) . . . . ?
O5 Dy2 N5 C29 -5.9(7) . . . . ?
N3 Dy2 N5 C29 112.3(8) . . . . ?
Dy1 Dy2 N5 C29 6.2(8) 3_565 . . . ?
Dy1 Dy2 N5 C29 -21.4(17) . . . . ?
O9 Dy2 N3 C23 -16.2(12) . . . . ?
O10 Dy2 N3 C23 14.2(15) . . . . ?
O11 Dy2 N3 C23 -154.3(11) 3_565 . . . ?
O3 Dy2 N3 C23 177.1(13) . . . . ?
O1 Dy2 N3 C23 -101.1(12) . . . . ?
O5 Dy2 N3 C23 123.2(12) . . . . ?
N5 Dy2 N3 C23 64.0(12) . . . . ?
Dy1 Dy2 N3 C23 168.4(11) 3_565 . . . ?
Dy1 Dy2 N3 C23 -125.0(12) . . . . ?
O9 Dy2 N3 C15 154.5(9) . . . . ?
O10 Dy2 N3 C15 -175.2(7) . . . . ?
O11 Dy2 N3 C15 16.3(10) 3_565 . . . ?
O3 Dy2 N3 C15 -12.3(8) . . . . ?
O1 Dy2 N3 C15 69.5(8) . . . . ?
O5 Dy2 N3 C15 -66.2(9) . . . . ?
N5 Dy2 N3 C15 -125.4(9) . . . . ?
Dy1 Dy2 N3 C15 -21.0(9) 3_565 . . . ?
Dy1 Dy2 N3 C15 45.7(9) . . . . ?
C9 N1 C1 C2 176.7(11) . . . . ?
Dy1 N1 C1 C2 -9.8(13) . . . . ?
C9 N1 C1 C6 -2.6(17) . . . . ?
Dy1 N1 C1 C6 170.9(8) . . . . ?
Dy2 O5 C30 C31 174.1(8) . . . . ?
Dy1 O5 C30 C31 29.2(16) 3_565 . . . ?
Dy2 O5 C30 C29 -4.5(13) . . . . ?
Dy1 O5 C30 C29 -149.5(8) 3_565 . . . ?
C37 N5 C29 C34 2.2(17) . . . . ?
Dy2 N5 C29 C34 -172.8(8) . . . . ?
C37 N5 C29 C30 -179.0(11) . . . . ?
Dy2 N5 C29 C30 6.1(12) . . . . ?
O5 C30 C29 N5 -1.3(15) . . . . ?
C31 C30 C29 N5 179.9(10) . . . . ?
O5 C30 C29 C34 177.5(10) . . . . ?
C31 C30 C29 C34 -1.2(15) . . . . ?
Dy1 O1 C2 C3 -153.9(10) . . . . ?
Dy2 O1 C2 C3 64.4(15) . . . . ?
Dy1 O1 C2 C1 28.4(13) . . . . ?
Dy2 O1 C2 C1 -113.3(10) . . . . ?
N1 C1 C2 O1 -10.8(16) . . . . ?
C6 C1 C2 O1 168.5(10) . . . . ?
N1 C1 C2 C3 171.4(11) . . . . ?
C6 C1 C2 C3 -9.3(18) . . . . ?
C42 O6 C39 C40 0.2(18) . . . . ?
C42 O6 C39 C38 -178.4(13) . . . . ?
N1 C1 C6 C7 3.0(17) . . . . ?
C2 C1 C6 C7 -176.2(11) . . . . ?
N1 C1 C6 C5 -175.4(10) . . . . ?
C2 C1 C6 C5 5.3(16) . . . . ?
Dy2 O10 C51 C50 2(2) . . . . ?
Dy2 O10 C51 C52 -179.6(9) . . . . ?
C5 C6 C7 C8 177.5(11) . . . . ?
C1 C6 C7 C8 -0.9(17) . . . . ?
C33 N6 C38 C39 -177.5(12) . . . . ?
O6 C39 C38 N6 -177.1(13) . . . . ?
C40 C39 C38 N6 5(3) . . . . ?
O1 C2 C3 C4 -172.5(11) . . . . ?
C1 C2 C3 C4 5.2(19) . . . . ?
C1 N1 C9 C8 -0.2(18) . . . . ?
Dy1 N1 C9 C8 -172.5(9) . . . . ?
C6 C7 C8 C9 -1.6(18) . . . . ?
N1 C9 C8 C7 2.2(18) . . . . ?
O5 C30 C31 C32 -178.3(12) . . . . ?
C29 C30 C31 C32 0.4(17) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
N5 C29 C34 C33 -179.2(11) . . . . ?
C30 C29 C34 C33 2.1(16) . . . . ?
N5 C29 C34 C35 -1.1(17) . . . . ?
C30 C29 C34 C35 -179.8(10) . . . . ?
C23 N3 C15 C16 179.4(13) . . . . ?
Dy2 N3 C15 C16 8.0(14) . . . . ?
C23 N3 C15 C20 5.2(19) . . . . ?
Dy2 N3 C15 C20 -166.3(9) . . . . ?
Dy2 O3 C16 C17 163.0(10) . . . . ?
Dy1 O3 C16 C17 -9(2) 3_565 . . . ?
Dy2 O3 C16 C15 -19.9(14) . . . . ?
Dy1 O3 C16 C15 168.0(9) 3_565 . . . ?
N3 C15 C16 O3 6.9(17) . . . . ?
C20 C15 C16 O3 -179.0(11) . . . . ?
N3 C15 C16 C17 -175.8(11) . . . . ?
C20 C15 C16 C17 -1.7(18) . . . . ?
C29 C34 C35 C36 -2.6(19) . . . . ?
C33 C34 C35 C36 175.4(13) . . . . ?
O3 C16 C17 C18 -179.4(11) . . . . ?
C15 C16 C17 C18 3.4(18) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C31 C32 C33 N6 176.6(12) . . . . ?
C31 C32 C33 C34 1.1(19) . . . . ?
C38 N6 C33 C32 32(2) . . . . ?
C38 N6 C33 C34 -152.4(13) . . . . ?
C29 C34 C33 C32 -2.0(17) . . . . ?
C35 C34 C33 C32 -179.9(12) . . . . ?
C29 C34 C33 N6 -178.0(11) . . . . ?
C35 C34 C33 N6 4.1(17) . . . . ?
C5 N2 C10 C11 177.8(12) . . . . ?
C15 N3 C23 C22 -1(2) . . . . ?
Dy2 N3 C23 C22 169.0(12) . . . . ?
C7 C6 C5 C4 -175.3(12) . . . . ?
C1 C6 C5 C4 3.0(17) . . . . ?
C7 C6 C5 N2 4.1(17) . . . . ?
C1 C6 C5 N2 -177.6(10) . . . . ?
C10 N2 C5 C4 -31.7(17) . . . . ?
C10 N2 C5 C6 148.9(11) . . . . ?
N3 C15 C20 C21 -9.0(18) . . . . ?
C16 C15 C20 C21 177.1(12) . . . . ?
N3 C15 C20 C19 174.1(11) . . . . ?
C16 C15 C20 C19 0.2(18) . . . . ?
C39 O6 C42 C41 -1.9(18) . . . . ?
C34 C35 C36 C37 5(2) . . . . ?
Dy1 O8 C46 C45 -12.3(19) . . . . ?
Dy1 O8 C46 C47 168.7(9) . . . . ?
C14 O2 C11 C12 0.2(16) . . . . ?
C14 O2 C11 C10 179.0(13) . . . . ?
C13 C12 C11 O2 0.2(16) . . . . ?
C13 C12 C11 C10 -178.3(14) . . . . ?
N2 C10 C11 O2 2(2) . . . . ?
N2 C10 C11 C12 -179.8(14) . . . . ?
C6 C5 C4 C3 -7.2(19) . . . . ?
N2 C5 C4 C3 173.4(11) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
Dy2 O9 C49 C50 -1(2) . . . . ?
Dy2 O9 C49 C48 -178.4(11) . . . . ?
O10 C51 C50 C49 0(2) . . . . ?
C52 C51 C50 C49 -178.6(14) . . . . ?
O9 C49 C50 C51 0(2) . . . . ?
C48 C49 C50 C51 177.0(16) . . . . ?
Dy1 O7 C44 C45 25(2) . . . . ?
Dy1 O7 C44 C43 -157.7(11) . . . . ?
C15 C20 C21 C22 9(2) . . . . ?
C19 C20 C21 C22 -174.6(14) . . . . ?
O6 C39 C40 C41 1(2) . . . . ?
C38 C39 C40 C41 179.7(17) . . . . ?
C11 C12 C13 C14 -0.6(17) . . . . ?
C19 N4 C24 C25 -179.3(12) . . . . ?
C17 C18 C19 N4 176.9(12) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C24 N4 C19 C18 -34(2) . . . . ?
C24 N4 C19 C20 140.7(13) . . . . ?
C21 C20 C19 C18 -177.1(13) . . . . ?
C15 C20 C19 C18 -0.5(18) . . . . ?
C21 C20 C19 N4 7.7(19) . . . . ?
C15 C20 C19 N4 -175.7(11) . . . . ?
C20 C21 C22 C23 -5(2) . . . . ?
N3 C23 C22 C21 1(2) . . . . ?
O6 C42 C41 C40 3(2) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
O8 C46 C45 C44 -4(2) . . . . ?
C47 C46 C45 C44 175.0(14) . . . . ?
O7 C44 C45 C46 -2(3) . . . . ?
C43 C44 C45 C46 -179.9(15) . . . . ?
C28 O4 C25 C26 5.5(19) . . . . ?
C28 O4 C25 C24 -174.5(14) . . . . ?
N4 C24 C25 O4 176.7(14) . . . . ?
N4 C24 C25 C26 -3(3) . . . . ?
C12 C13 C14 O2 0.8(19) . . . . ?
C11 O2 C14 C13 -0.7(19) . . . . ?
C29 N5 C37 C36 0(2) . . . . ?
Dy2 N5 C37 C36 174.4(14) . . . . ?
C35 C36 C37 N5 -4(3) . . . . ?
O4 C25 C26 C27 -1.6(18) . . . . ?
C24 C25 C26 C27 178.5(14) . . . . ?
C28 C27 C26 C25 -3(2) . . . . ?
C26 C27 C28 O4 7(2) . . . . ?
C25 O4 C28 C27 -8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.730
_refine_diff_density_min         -3.322
_refine_diff_density_rms         0.178
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1838859'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H100 Dy4 N12 O22'
_chemical_formula_sum            'C144 H100 Dy4 N12 O22'
_chemical_formula_weight         3000.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8633(9)
_cell_length_b                   15.3047(2)
_cell_length_c                   16.3088(4)
_cell_angle_alpha                76.676(15)
_cell_angle_beta                 85.083(18)
_cell_angle_gamma                66.645(14)
_cell_volume                     3314.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23331
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8836
_reflns_number_total             11324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.326
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         11324
_refine_ls_number_restraints     1093
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 C14-C12 = C14-C11 = C27'-O4' = C27'-C25'
 2.15 with sigma of 0.01
 C5-N2 = C5-N2'
 1.46 with sigma of 0.01
 N2-C10 = N2-C10'
 1.25 with sigma of 0.01
 C66-C67 = C66-C67' = C51-C52 = C51-C52'
 1.5 with sigma of 0.01
 O2-C11 = O2-C14 = O2'-C11' = O2'-C14'
 1.4 with sigma of 0.01
 C12-C13 = C12'-C13'
 1.5 with sigma of 0.01
 C11-C12 = C13-C14 = C11'-C12' = C13'-C14'
 1.36 with sigma of 0.01
 O4-C25 = O4-C28 = O4'-C25' = O4'-C28'
 1.4 with sigma of 0.01
 C27-C26 = C27'-C26' = C10-C11 = C10'-C11' = C24-C25 = C24'-C25'
 1.5 with sigma of 0.01
 C25-C26 = C27-C28 = C25'-C26' = C27'-C28'
 1.36 with sigma of 0.01
 N4-C24 = N4-C24'
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim O2' \\sim C11' \\sim C12'
\\sim C13' \\sim C14' \\sim N2 \\sim N2' \\sim C10 \\sim C10': within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O4 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim O4' \\sim C25' \\sim C26'
\\sim C27' \\sim C28': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C52' \\sim C53'
\\sim C54' \\sim C55' \\sim C56' \\sim C57': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C67' \\sim C68'
\\sim C69' \\sim C70' \\sim C71' \\sim C72': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(C11') \\sim Ueq,
Uanis(C12') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(N2') \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O4') \\sim Ueq, Uanis(C25') \\sim Ueq,
Uanis(C26') \\sim Ueq, Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67') \\sim Ueq, Uanis(C68') \\sim Ueq, Uanis(C69') \\sim Ueq,
Uanis(C70') \\sim Ueq, Uanis(C71') \\sim Ueq, Uanis(C72') \\sim Ueq,
Uanis(C52') \\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54') \\sim Ueq,
Uanis(C55') \\sim Ueq, Uanis(C56') \\sim Ueq, Uanis(C57') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24')
4. Others
 Sof(O4')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(O4)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Fixed Sof: O2(0.5) N2(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5) H12(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5) O2'(0.5) N2'(0.5) C10'(0.5) H10'(0.5)
 C11'(0.5) C12'(0.5) H12'(0.5) C13'(0.5) H13'(0.5) C14'(0.5) H14'(0.5) C52(0.5)
 C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C52'(0.5) C53'(0.5) H53'(0.5) C54'(0.5) H54'(0.5) C55'(0.5)
 H55'(0.5) C56'(0.5) H56'(0.5) C57'(0.5) H57'(0.5) C67(0.5) C68(0.5) H68(0.5)
 C69(0.5) H69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5)
 C67'(0.5) C68'(0.5) H68'(0.5) C69'(0.5) H69'(0.5) C70'(0.5) H70'(0.5)
 C71'(0.5) H71'(0.5) C72'(0.5) H72'(0.5)
5.a Ternary CH refined with riding coordinates:
 O11(H11)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C10'(H10'), C12'(H12'), C13'(H13'), C14'(H14'), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C24(H24), C26(H26), C27(H27), C28(H28),
 C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C53'(H53'), C54'(H54'), C55'(H55'), C56'(H56'), C57'(H57'),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C68'(H68'), C69'(H69'), C70'(H70'),
 C71'(H71'), C72'(H72')
5.c Fitted hexagon refined as free rotating group:
 C52(C53,C54,C55,C56,C57), C67(C68,C69,C70,C71,C72), C67'(C68',C69',C70',C71',
 C72')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.03703(2) -0.00960(2) 0.38634(2) 0.04581(14) Uani 1 1 d . . . . .
Dy2 Dy -0.20733(2) 0.17314(2) 0.45273(2) 0.04734(14) Uani 1 1 d . . . . .
O1 O -0.0823(3) 0.1493(4) 0.3472(4) 0.0591(13) Uani 1 1 d . . . . .
O3 O 0.2121(3) -0.1040(3) 0.4018(3) 0.0485(11) Uani 1 1 d . . . . .
O5 O -0.0777(3) 0.1682(3) 0.5269(3) 0.0485(11) Uani 1 1 d . . . . .
O6 O 0.2690(6) 0.5243(6) 0.4035(7) 0.136(4) Uani 1 1 d . . . . .
O7 O -0.0551(3) -0.0660(4) 0.3197(3) 0.0589(13) Uani 1 1 d . . . . .
O8 O 0.0724(3) 0.0110(4) 0.2449(3) 0.0586(13) Uani 1 1 d . . . . .
O9 O -0.2893(3) 0.0767(3) 0.4363(3) 0.0530(12) Uani 1 1 d . . . . .
O10 O -0.3169(3) 0.2611(4) 0.3438(4) 0.0688(15) Uani 1 1 d . . . . .
O11 O -0.0932(3) 0.0123(3) 0.4814(3) 0.0453(11) Uani 1 1 d . . . . .
H11 H -0.123887 -0.036008 0.484943 0.054 Uiso 1 1 calc R . . . .
N1 N 0.1084(4) 0.1184(4) 0.3504(4) 0.0539(15) Uani 1 1 d . . . . .
N3 N 0.3618(4) -0.2650(4) 0.4708(5) 0.0555(16) Uani 1 1 d . . . . .
N4 N 0.5346(5) -0.2753(6) 0.2061(5) 0.078(2) Uani 1 1 d D . . . .
N5 N -0.1903(4) 0.3359(4) 0.4257(4) 0.0559(16) Uani 1 1 d . . . . .
N6 N 0.0617(4) 0.4652(4) 0.4093(4) 0.0589(16) Uani 1 1 d . . . . .
C1 C 0.2015(5) 0.1052(6) 0.3561(6) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.244537 0.046027 0.389778 0.077 Uiso 1 1 calc R . . . .
C2 C 0.2400(6) 0.1748(6) 0.3147(7) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.307367 0.161884 0.320808 0.092 Uiso 1 1 calc R . . . .
C3 C 0.1814(7) 0.2584(7) 0.2670(7) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.207173 0.305267 0.239545 0.101 Uiso 1 1 calc R . . . .
C4 C 0.0827(6) 0.2777(6) 0.2570(6) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.0158(7) 0.3611(6) 0.2061(7) 0.096(4) Uani 1 1 d D . . . .
C6 C -0.0786(7) 0.3693(8) 0.2007(7) 0.098(4) Uani 1 1 d . . . . .
H6 H -0.123110 0.425684 0.165025 0.118 Uiso 1 1 calc R . . . .
C7 C -0.1133(6) 0.2986(7) 0.2451(6) 0.084(3) Uani 1 1 d . . . . .
H7 H -0.179662 0.307721 0.238925 0.101 Uiso 1 1 calc R . . . .
C8 C -0.0520(6) 0.2176(6) 0.2964(6) 0.067(2) Uani 1 1 d . . . . .
C9 C 0.0487(5) 0.2052(6) 0.3006(5) 0.0586(19) Uani 1 1 d . . . . .
O2 O 0.1412(9) 0.5717(10) 0.0917(9) 0.098(3) Uani 0.5 1 d D U P A 1
N2 N 0.0621(10) 0.4311(9) 0.1755(9) 0.065(3) Uani 0.5 1 d D U P A 1
C10 C 0.0192(10) 0.5041(10) 0.1152(8) 0.059(2) Uani 0.5 1 d D U P A 1
H10 H -0.043912 0.510476 0.100564 0.071 Uiso 0.5 1 calc R . P A 1
C11 C 0.0518(11) 0.5798(11) 0.0651(13) 0.079(3) Uani 0.5 1 d D U P A 1
C12 C 0.0071(11) 0.6653(12) 0.0114(11) 0.085(3) Uani 0.5 1 d D U P A 1
H12 H -0.057451 0.687585 -0.010078 0.102 Uiso 0.5 1 calc R . P A 1
C13 C 0.0717(13) 0.7205(13) -0.0100(14) 0.097(3) Uani 0.5 1 d D U P A 1
H13 H 0.062210 0.781591 -0.046644 0.116 Uiso 0.5 1 calc R . P A 1
C14 C 0.1494(11) 0.6550(12) 0.0401(13) 0.093(3) Uani 0.5 1 d D U P A 1
H14 H 0.208040 0.665854 0.039960 0.111 Uiso 0.5 1 calc R . P A 1
O2' O 0.1354(10) 0.5940(10) 0.1461(9) 0.089(3) Uani 0.5 1 d D U P A 2
N2' N 0.0214(13) 0.4389(10) 0.1392(9) 0.079(3) Uani 0.5 1 d D U P A 2
C10' C 0.0615(14) 0.4774(13) 0.1688(13) 0.075(3) Uani 0.5 1 d D U P A 2
H10' H 0.084142 0.456035 0.225486 0.090 Uiso 0.5 1 calc R . P A 2
C11' C 0.0740(14) 0.5637(13) 0.1091(10) 0.078(3) Uani 0.5 1 d D U P A 2
C12' C 0.0504(15) 0.6096(16) 0.0279(10) 0.089(3) Uani 0.5 1 d D U P A 2
H12' H 0.013934 0.598353 -0.010703 0.107 Uiso 0.5 1 calc R . P A 2
C13' C 0.0966(16) 0.6829(17) 0.0144(13) 0.093(3) Uani 0.5 1 d D U P A 2
H13' H 0.090775 0.731841 -0.035110 0.112 Uiso 0.5 1 calc R . P A 2
C14' C 0.1485(15) 0.6678(13) 0.0853(11) 0.090(3) Uani 0.5 1 d D U P A 2
H14' H 0.187265 0.702326 0.091832 0.107 Uiso 0.5 1 calc R . P A 2
C15 C 0.4366(5) -0.3462(5) 0.5045(6) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.432741 -0.373656 0.562574 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5201(5) -0.3938(6) 0.4609(7) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.571633 -0.451043 0.488447 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5250(5) -0.3549(6) 0.3769(7) 0.073(3) Uani 1 1 d . . . . .
H17 H 0.580586 -0.386171 0.345388 0.087 Uiso 1 1 calc R . . . .
C18 C 0.4504(5) -0.2711(5) 0.3374(6) 0.0558(19) Uani 1 1 d . . . . .
C19 C 0.4524(5) -0.2277(6) 0.2525(6) 0.067(2) Uani 1 1 d . . . . .
C20 C 0.3743(5) -0.1384(7) 0.2179(6) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.375380 -0.106979 0.160594 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2960(5) -0.0980(6) 0.2698(5) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.245032 -0.037722 0.246472 0.070 Uiso 1 1 calc R . . . .
C22 C 0.2889(4) -0.1408(5) 0.3529(5) 0.0527(18) Uani 1 1 d . . . . .
C23 C 0.3683(4) -0.2265(5) 0.3883(5) 0.0522(18) Uani 1 1 d . . . . .
O4 O 0.7032(11) -0.3540(14) 0.1100(11) 0.100(3) Uani 0.476(10) 1 d D U P B 1
C24 C 0.5239(14) -0.262(2) 0.1284(8) 0.105(6) Uani 0.476(10) 1 d D . P B 1
H24 H 0.461360 -0.222895 0.103220 0.126 Uiso 0.476(10) 1 calc R . P B 1
C25 C 0.6090(12) -0.308(2) 0.0744(13) 0.111(4) Uani 0.476(10) 1 d D U P B 1
C26 C 0.6091(17) -0.323(2) -0.0050(13) 0.121(4) Uani 0.476(10) 1 d D U P B 1
H26 H 0.554605 -0.306741 -0.040291 0.145 Uiso 0.476(10) 1 calc R . P B 1
C27 C 0.7159(16) -0.372(2) -0.0230(16) 0.117(4) Uani 0.476(10) 1 d D U P B 1
H27 H 0.742263 -0.391574 -0.074178 0.140 Uiso 0.476(10) 1 calc R . P B 1
C28 C 0.7691(17) -0.385(2) 0.0460(14) 0.109(4) Uani 0.476(10) 1 d D U P B 1
H28 H 0.838549 -0.410326 0.049929 0.130 Uiso 0.476(10) 1 calc R . P B 1
O4' O 0.6822(13) -0.3919(11) 0.1096(10) 0.121(4) Uani 0.524(10) 1 d D U P B 2
C24' C 0.5558(14) -0.2330(13) 0.1372(10) 0.105(6) Uani 0.524(10) 1 d D . P B 2
H24' H 0.520963 -0.165030 0.117117 0.126 Uiso 0.524(10) 1 calc R . P B 2
C25' C 0.6368(16) -0.2904(12) 0.0861(13) 0.111(4) Uani 0.524(10) 1 d D U P B 2
C26' C 0.6664(16) -0.2476(12) 0.0120(12) 0.115(4) Uani 0.524(10) 1 d D U P B 2
H26' H 0.646663 -0.181291 -0.016496 0.138 Uiso 0.524(10) 1 calc R . P B 2
C27' C 0.7400(17) -0.3391(13) -0.0097(12) 0.116(4) Uani 0.524(10) 1 d D U P B 2
H27' H 0.778640 -0.338679 -0.059178 0.140 Uiso 0.524(10) 1 calc R . P B 2
C28' C 0.7481(18) -0.4227(13) 0.0457(13) 0.118(4) Uani 0.524(10) 1 d D U P B 2
H28' H 0.789194 -0.487532 0.041955 0.142 Uiso 0.524(10) 1 calc R . P B 2
C29 C -0.2465(5) 0.4177(6) 0.3785(7) 0.070(3) Uani 1 1 d . . . . .
H29 H -0.309688 0.424305 0.363656 0.084 Uiso 1 1 calc R . . . .
C30 C -0.2181(5) 0.4973(6) 0.3481(7) 0.078(3) Uani 1 1 d . . . . .
H30 H -0.261883 0.556199 0.314715 0.093 Uiso 1 1 calc R . . . .
C31 C -0.1261(5) 0.4882(5) 0.3677(6) 0.067(2) Uani 1 1 d . . . . .
H31 H -0.105100 0.540183 0.346429 0.080 Uiso 1 1 calc R . . . .
C32 C -0.0642(4) 0.4025(5) 0.4187(5) 0.0548(19) Uani 1 1 d . . . . .
C33 C 0.0315(5) 0.3879(5) 0.4423(5) 0.0532(18) Uani 1 1 d . . . . .
C34 C 0.0864(5) 0.3002(6) 0.4958(5) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.149480 0.290711 0.513478 0.069 Uiso 1 1 calc R . . . .
C35 C 0.0516(5) 0.2248(5) 0.5247(5) 0.0557(19) Uani 1 1 d . . . . .
H35 H 0.091506 0.165897 0.560795 0.067 Uiso 1 1 calc R . . . .
C36 C -0.0402(5) 0.2364(5) 0.5007(5) 0.0508(18) Uani 1 1 d . . . . .
C37 C -0.0989(4) 0.3266(5) 0.4467(5) 0.0538(19) Uani 1 1 d . . . . .
C38 C 0.1457(6) 0.4593(6) 0.4202(6) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.191955 0.400175 0.451174 0.087 Uiso 1 1 calc R . . . .
C39 C 0.1747(6) 0.5390(7) 0.3876(6) 0.071(2) Uani 1 1 d . . . . .
C40 C 0.1305(6) 0.6296(7) 0.3442(6) 0.072(2) Uani 1 1 d . . . . .
H40 H 0.063864 0.659159 0.326478 0.087 Uiso 1 1 calc R . . . .
C41 C 0.1980(7) 0.6753(7) 0.3285(6) 0.075(2) Uani 1 1 d . . . . .
H41 H 0.186617 0.739735 0.298308 0.090 Uiso 1 1 calc R . . . .
C42 C 0.2755(10) 0.6129(10) 0.3627(10) 0.129(5) Uani 1 1 d . . . . .
H42 H 0.334077 0.624179 0.361364 0.155 Uiso 1 1 calc R . . . .
C43 C -0.2007(6) -0.1248(7) 0.2863(6) 0.069(2) Uani 1 1 d . . . . .
H43 H -0.221282 -0.073723 0.316187 0.083 Uiso 1 1 calc R . . . .
C44 C -0.2610(6) -0.1735(7) 0.2823(6) 0.079(3) Uani 1 1 d . . . . .
H44 H -0.322662 -0.155316 0.309791 0.095 Uiso 1 1 calc R . . . .
C45 C -0.2334(7) -0.2474(7) 0.2392(6) 0.079(3) Uani 1 1 d . . . . .
H45 H -0.275082 -0.280323 0.236413 0.095 Uiso 1 1 calc R . . . .
C46 C -0.1441(7) -0.2723(7) 0.2007(6) 0.085(3) Uani 1 1 d . . . . .
H46 H -0.123623 -0.323146 0.170614 0.102 Uiso 1 1 calc R . . . .
C47 C -0.0846(6) -0.2259(8) 0.2045(6) 0.080(3) Uani 1 1 d . . . . .
H47 H -0.022858 -0.245504 0.177394 0.096 Uiso 1 1 calc R . . . .
C48 C -0.1107(5) -0.1507(6) 0.2468(5) 0.061(2) Uani 1 1 d . . . . .
C49 C -0.0479(5) -0.0960(6) 0.2529(5) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.0127(5) -0.0807(8) 0.1853(6) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.017361 -0.109961 0.138831 0.093 Uiso 1 1 calc R . . . .
C51 C 0.0668(5) -0.0230(6) 0.1842(5) 0.064(2) Uani 1 1 d D . . . .
C52 C 0.1192(15) 0.0142(15) 0.1089(9) 0.100(4) Uani 0.5 1 d D U P C 1
C53 C 0.1311(14) -0.0227(14) 0.0366(11) 0.110(3) Uani 0.5 1 d G U P C 1
H53 H 0.106315 -0.070586 0.034461 0.132 Uiso 0.5 1 calc R . P C 1
C54 C 0.1792(14) 0.0106(15) -0.0327(8) 0.119(4) Uani 0.5 1 d G U P C 1
H54 H 0.187329 -0.014548 -0.082127 0.143 Uiso 0.5 1 calc R . P C 1
C55 C 0.2154(14) 0.0808(15) -0.0296(9) 0.123(4) Uani 0.5 1 d G U P C 1
H55 H 0.248311 0.103520 -0.076971 0.148 Uiso 0.5 1 calc R . P C 1
C56 C 0.2035(13) 0.1176(12) 0.0427(12) 0.121(4) Uani 0.5 1 d G U P C 1
H56 H 0.228280 0.165552 0.044774 0.145 Uiso 0.5 1 calc R . P C 1
C57 C 0.1554(15) 0.0843(14) 0.1119(9) 0.112(4) Uani 0.5 1 d G U P C 1
H57 H 0.147266 0.109515 0.161364 0.134 Uiso 0.5 1 calc R . P C 1
C52' C 0.1219(19) -0.011(2) 0.1044(11) 0.098(3) Uani 0.5 1 d D U P C 2
C53' C 0.1735(18) -0.083(2) 0.0625(15) 0.105(4) Uani 0.5 1 d . U P C 2
H53' H 0.174851 -0.147039 0.079418 0.126 Uiso 0.5 1 calc R . P C 2
C54' C 0.226(2) -0.053(2) -0.0097(16) 0.115(4) Uani 0.5 1 d . U P C 2
H54' H 0.262804 -0.099454 -0.042433 0.138 Uiso 0.5 1 calc R . P C 2
C55' C 0.225(2) 0.036(2) -0.0320(19) 0.120(4) Uani 0.5 1 d . U P C 2
H55' H 0.264450 0.047698 -0.078870 0.144 Uiso 0.5 1 calc R . P C 2
C56' C 0.175(2) 0.113(2) 0.0033(18) 0.121(4) Uani 0.5 1 d . U P C 2
H56' H 0.168814 0.177663 -0.018971 0.146 Uiso 0.5 1 calc R . P C 2
C57' C 0.131(2) 0.080(2) 0.0817(17) 0.114(4) Uani 0.5 1 d . U P C 2
H57' H 0.106085 0.122220 0.119749 0.137 Uiso 0.5 1 calc R . P C 2
C58 C -0.3404(6) -0.0830(6) 0.4705(6) 0.066(2) Uani 1 1 d . . . . .
H58 H -0.282472 -0.087975 0.495096 0.079 Uiso 1 1 calc R . . . .
C59 C -0.3700(6) -0.1605(7) 0.4916(7) 0.076(3) Uani 1 1 d . . . . .
H59 H -0.333617 -0.216961 0.532015 0.092 Uiso 1 1 calc R . . . .
C60 C -0.4512(6) -0.1563(7) 0.4546(7) 0.076(3) Uani 1 1 d . . . . .
H60 H -0.471802 -0.209263 0.469783 0.091 Uiso 1 1 calc R . . . .
C61 C -0.5030(6) -0.0744(9) 0.3949(9) 0.101(4) Uani 1 1 d . . . . .
H61 H -0.557566 -0.073228 0.367677 0.121 Uiso 1 1 calc R . . . .
C62 C -0.4774(5) 0.0075(7) 0.3732(7) 0.077(3) Uani 1 1 d . . . . .
H62 H -0.514657 0.063710 0.332949 0.092 Uiso 1 1 calc R . . . .
C63 C -0.3951(5) 0.0034(6) 0.4130(6) 0.062(2) Uani 1 1 d . . . . .
C64 C -0.3640(5) 0.0880(6) 0.3952(6) 0.059(2) Uani 1 1 d . . . . .
C65 C -0.4193(6) 0.1730(7) 0.3447(7) 0.079(3) Uani 1 1 d . . . . .
H65 H -0.477344 0.176432 0.321552 0.095 Uiso 1 1 calc R . . . .
C66 C -0.3973(6) 0.2589(6) 0.3232(6) 0.080(3) Uani 1 1 d D . . . .
C67 C -0.4755(12) 0.3542(10) 0.2854(11) 0.101(4) Uani 0.5 1 d D U P D 1
C68 C -0.5732(14) 0.3661(10) 0.2853(11) 0.111(4) Uani 0.5 1 d G U P D 1
H68 H -0.591763 0.313537 0.311484 0.133 Uiso 0.5 1 calc R . P D 1
C69 C -0.6439(10) 0.4550(13) 0.2469(11) 0.122(4) Uani 0.5 1 d G U P D 1
H69 H -0.710640 0.463125 0.246791 0.146 Uiso 0.5 1 calc R . P D 1
C70 C -0.6168(11) 0.5319(9) 0.2085(11) 0.121(4) Uani 0.5 1 d G U P D 1
H70 H -0.665039 0.592608 0.182255 0.145 Uiso 0.5 1 calc R . P D 1
C71 C -0.5191(13) 0.5199(10) 0.2086(10) 0.115(4) Uani 0.5 1 d G U P D 1
H71 H -0.500560 0.572504 0.182413 0.138 Uiso 0.5 1 calc R . P D 1
C72 C -0.4485(9) 0.4311(13) 0.2470(11) 0.107(4) Uani 0.5 1 d G U P D 1
H72 H -0.381681 0.422915 0.247106 0.128 Uiso 0.5 1 calc R . P D 1
C67' C -0.4632(13) 0.3477(11) 0.2610(11) 0.102(4) Uani 0.5 1 d D U P D 2
C68' C -0.5620(14) 0.3654(11) 0.2564(11) 0.112(4) Uani 0.5 1 d G U P D 2
H68' H -0.586346 0.318694 0.287228 0.134 Uiso 0.5 1 calc R . P D 2
C69' C -0.6253(10) 0.4514(13) 0.2067(11) 0.120(4) Uani 0.5 1 d G U P D 2
H69' H -0.692896 0.463539 0.203604 0.145 Uiso 0.5 1 calc R . P D 2
C70' C -0.5898(12) 0.5198(10) 0.1616(11) 0.124(4) Uani 0.5 1 d G U P D 2
H70' H -0.633013 0.578598 0.127660 0.149 Uiso 0.5 1 calc R . P D 2
C71' C -0.4909(13) 0.5021(11) 0.1662(11) 0.123(4) Uani 0.5 1 d G U P D 2
H71' H -0.466581 0.548813 0.135340 0.147 Uiso 0.5 1 calc R . P D 2
C72' C -0.4276(10) 0.4161(14) 0.2158(11) 0.111(4) Uani 0.5 1 d G U P D 2
H72' H -0.360030 0.403968 0.218964 0.133 Uiso 0.5 1 calc R . P D 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 Dy1 3.8196(7) 2_556 ?
Dy1 Dy2 3.8540(8) . ?
Dy1 Dy2 3.5565(10) 2_556 ?
Dy1 O1 2.351(5) . ?
Dy1 O3 2.427(4) . ?
Dy1 O5 2.380(5) 2_556 ?
Dy1 O7 2.329(4) . ?
Dy1 O8 2.299(5) . ?
Dy1 O11 2.340(4) . ?
Dy1 O11 2.365(5) 2_556 ?
Dy1 N1 2.513(6) . ?
Dy2 O1 2.399(5) . ?
Dy2 O3 2.372(5) 2_556 ?
Dy2 O5 2.329(4) . ?
Dy2 O9 2.324(4) . ?
Dy2 O10 2.297(5) . ?
Dy2 O11 2.335(4) . ?
Dy2 N3 2.562(6) 2_556 ?
Dy2 N5 2.537(5) . ?
O1 C8 1.374(10) . ?
O3 C22 1.340(8) . ?
O5 C36 1.341(8) . ?
O6 C39 1.367(10) . ?
O6 C42 1.403(13) . ?
O7 C49 1.257(8) . ?
O8 C51 1.241(9) . ?
O9 C64 1.277(8) . ?
O10 C66 1.283(9) . ?
O11 H11 1.0000 . ?
N1 C1 1.325(9) . ?
N1 C9 1.379(10) . ?
N3 C15 1.332(10) . ?
N3 C23 1.351(10) . ?
N4 C19 1.409(9) . ?
N4 C24 1.251(10) . ?
N4 C24' 1.245(10) . ?
N5 C29 1.303(10) . ?
N5 C37 1.374(8) . ?
N6 C33 1.406(8) . ?
N6 C38 1.241(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.416(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.332(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(12) . ?
C4 C5 1.398(13) . ?
C4 C9 1.419(11) . ?
C5 C6 1.367(15) . ?
C5 N2 1.466(9) . ?
C5 N2' 1.442(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.351(12) . ?
C8 C9 1.438(10) . ?
O2 C11 1.384(9) . ?
O2 C14 1.398(9) . ?
N2 C10 1.287(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.478(9) . ?
C11 C12 1.343(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.487(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(10) . ?
C14 H14 0.9500 . ?
O2' C11' 1.404(10) . ?
O2' C14' 1.386(10) . ?
N2' C10' 1.18(2) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.515(10) . ?
C11' C12' 1.351(10) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.500(10) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.368(10) . ?
C14' H14' 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.396(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(12) . ?
C18 C19 1.394(12) . ?
C18 C23 1.439(10) . ?
C19 C20 1.426(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(11) . ?
C22 C23 1.411(10) . ?
O4 C25 1.401(10) . ?
O4 C28 1.400(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.503(10) . ?
C25 C26 1.366(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.498(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(10) . ?
C28 H28 0.9500 . ?
O4' C25' 1.398(10) . ?
O4' C28' 1.397(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.497(10) . ?
C25' C26' 1.362(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.494(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.352(10) . ?
C28' H28' 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.415(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(11) . ?
C32 C33 1.423(9) . ?
C32 C37 1.419(9) . ?
C33 C34 1.394(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.415(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(9) . ?
C36 C37 1.434(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.425(11) . ?
C39 C40 1.328(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.410(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.242(15) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.387(11) . ?
C43 C48 1.383(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.347(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(11) . ?
C48 C49 1.501(9) . ?
C49 C50 1.401(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.407(11) . ?
C51 C52 1.518(9) . ?
C51 C52' 1.492(10) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C52' C53' 1.36(3) . ?
C52' C57' 1.40(3) . ?
C53' H53' 0.9500 . ?
C53' C54' 1.44(3) . ?
C54' H54' 0.9500 . ?
C54' C55' 1.33(4) . ?
C55' H55' 0.9500 . ?
C55' C56' 1.34(4) . ?
C56' H56' 0.9500 . ?
C56' C57' 1.46(4) . ?
C57' H57' 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.385(11) . ?
C58 C63 1.413(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.367(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.411(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.406(10) . ?
C63 C64 1.501(10) . ?
C64 C65 1.350(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.437(12) . ?
C66 C67 1.491(9) . ?
C66 C67' 1.522(9) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C67' C68' 1.3900 . ?
C67' C72' 1.3900 . ?
C68' H68' 0.9500 . ?
C68' C69' 1.3900 . ?
C69' H69' 0.9500 . ?
C69' C70' 1.3900 . ?
C70' H70' 0.9500 . ?
C70' C71' 1.3900 . ?
C71' H71' 0.9500 . ?
C71' C72' 1.3900 . ?
C72' H72' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy1 Dy2 55.22(2) 2_556 . ?
Dy2 Dy1 Dy1 62.880(16) 2_556 2_556 ?
Dy2 Dy1 Dy2 118.101(16) 2_556 . ?
O1 Dy1 Dy1 86.39(13) . 2_556 ?
O1 Dy1 Dy2 36.18(13) . . ?
O1 Dy1 Dy2 143.82(13) . 2_556 ?
O1 Dy1 O3 143.59(16) . . ?
O1 Dy1 O5 146.94(15) . 2_556 ?
O1 Dy1 O11 103.32(17) . 2_556 ?
O1 Dy1 N1 66.89(18) . . ?
O3 Dy1 Dy1 101.40(12) . 2_556 ?
O3 Dy1 Dy2 41.58(12) . 2_556 ?
O3 Dy1 Dy2 152.41(11) . . ?
O3 Dy1 N1 76.75(17) . . ?
O5 Dy1 Dy1 70.20(10) 2_556 2_556 ?
O5 Dy1 Dy2 40.41(10) 2_556 2_556 ?
O5 Dy1 Dy2 111.52(10) 2_556 . ?
O5 Dy1 O3 66.50(15) 2_556 . ?
O5 Dy1 N1 137.81(17) 2_556 . ?
O7 Dy1 Dy1 114.60(12) . 2_556 ?
O7 Dy1 Dy2 87.43(11) . . ?
O7 Dy1 Dy2 119.71(14) . 2_556 ?
O7 Dy1 O1 89.31(18) . . ?
O7 Dy1 O3 118.06(15) . . ?
O7 Dy1 O5 80.19(17) . 2_556 ?
O7 Dy1 O11 81.95(15) . . ?
O7 Dy1 O11 144.17(17) . 2_556 ?
O7 Dy1 N1 137.8(2) . . ?
O8 Dy1 Dy1 168.90(13) . 2_556 ?
O8 Dy1 Dy2 117.12(12) . . ?
O8 Dy1 Dy2 124.05(12) . 2_556 ?
O8 Dy1 O1 83.91(18) . . ?
O8 Dy1 O3 83.43(17) . . ?
O8 Dy1 O5 120.85(16) . 2_556 ?
O8 Dy1 O7 70.74(17) . . ?
O8 Dy1 O11 143.01(15) . 2_556 ?
O8 Dy1 O11 142.61(16) . . ?
O8 Dy1 N1 72.38(19) . . ?
O11 Dy1 Dy1 35.94(11) . 2_556 ?
O11 Dy1 Dy1 35.50(9) 2_556 2_556 ?
O11 Dy1 Dy2 34.42(11) . . ?
O11 Dy1 Dy2 40.50(10) 2_556 2_556 ?
O11 Dy1 Dy2 91.40(12) . 2_556 ?
O11 Dy1 Dy2 83.97(10) 2_556 . ?
O11 Dy1 O1 70.39(18) . . ?
O11 Dy1 O3 132.96(17) . . ?
O11 Dy1 O3 69.21(15) 2_556 . ?
O11 Dy1 O5 70.95(15) 2_556 2_556 ?
O11 Dy1 O5 77.11(15) . 2_556 ?
O11 Dy1 O11 71.45(15) . 2_556 ?
O11 Dy1 N1 77.33(18) 2_556 . ?
O11 Dy1 N1 118.17(16) . . ?
N1 Dy1 Dy1 98.82(14) . 2_556 ?
N1 Dy1 Dy2 91.55(13) . . ?
N1 Dy1 Dy2 97.79(15) . 2_556 ?
Dy1 Dy2 Dy1 61.899(16) 2_556 . ?
O1 Dy2 Dy1 35.35(12) . . ?
O1 Dy2 Dy1 91.96(13) . 2_556 ?
O1 Dy2 N3 157.7(2) . 2_556 ?
O1 Dy2 N5 79.95(17) . . ?
O3 Dy2 Dy1 42.77(10) 2_556 2_556 ?
O3 Dy2 Dy1 101.56(10) 2_556 . ?
O3 Dy2 O1 134.53(16) 2_556 . ?
O3 Dy2 N3 65.21(19) 2_556 2_556 ?
O3 Dy2 N5 113.03(19) 2_556 . ?
O5 Dy2 Dy1 69.85(10) . . ?
O5 Dy2 Dy1 41.48(11) . 2_556 ?
O5 Dy2 O1 79.36(17) . . ?
O5 Dy2 O3 68.20(15) . 2_556 ?
O5 Dy2 O11 72.38(14) . . ?
O5 Dy2 N3 104.97(16) . 2_556 ?
O5 Dy2 N5 66.90(18) . . ?
O9 Dy2 Dy1 91.35(11) . . ?
O9 Dy2 Dy1 100.02(12) . 2_556 ?
O9 Dy2 O1 104.89(17) . . ?
O9 Dy2 O3 83.98(17) . 2_556 ?
O9 Dy2 O5 141.42(16) . . ?
O9 Dy2 O11 73.47(15) . . ?
O9 Dy2 N3 85.54(16) . 2_556 ?
O9 Dy2 N5 151.50(18) . . ?
O10 Dy2 Dy1 114.05(14) . . ?
O10 Dy2 Dy1 172.59(13) . 2_556 ?
O10 Dy2 O1 86.49(19) . . ?
O10 Dy2 O3 137.66(17) . 2_556 ?
O10 Dy2 O5 144.72(17) . . ?
O10 Dy2 O9 73.44(18) . . ?
O10 Dy2 O11 131.94(17) . . ?
O10 Dy2 N3 77.5(2) . 2_556 ?
O10 Dy2 N5 78.93(19) . . ?
O11 Dy2 Dy1 34.51(11) . . ?
O11 Dy2 Dy1 41.14(11) . 2_556 ?
O11 Dy2 O1 69.65(17) . . ?
O11 Dy2 O3 70.66(16) . 2_556 ?
O11 Dy2 N3 132.67(19) . 2_556 ?
O11 Dy2 N5 132.70(15) . . ?
N3 Dy2 Dy1 166.64(16) 2_556 . ?
N3 Dy2 Dy1 105.83(16) 2_556 2_556 ?
N5 Dy2 Dy1 107.95(15) . 2_556 ?
N5 Dy2 Dy1 106.40(11) . . ?
N5 Dy2 N3 81.75(17) . 2_556 ?
Dy1 O1 Dy2 108.5(2) . . ?
C8 O1 Dy1 116.8(4) . . ?
C8 O1 Dy2 128.3(4) . . ?
Dy2 O3 Dy1 95.65(15) 2_556 . ?
C22 O3 Dy1 138.2(5) . . ?
C22 O3 Dy2 122.7(5) . 2_556 ?
Dy2 O5 Dy1 98.10(14) . 2_556 ?
C36 O5 Dy1 140.5(4) . 2_556 ?
C36 O5 Dy2 119.7(4) . . ?
C39 O6 C42 103.3(9) . . ?
C49 O7 Dy1 135.7(4) . . ?
C51 O8 Dy1 138.3(5) . . ?
C64 O9 Dy2 136.6(5) . . ?
C66 O10 Dy2 133.2(5) . . ?
Dy1 O11 Dy1 108.55(15) . 2_556 ?
Dy1 O11 H11 112.7 2_556 . ?
Dy1 O11 H11 112.7 . . ?
Dy2 O11 Dy1 111.07(19) . . ?
Dy2 O11 Dy1 98.36(15) . 2_556 ?
Dy2 O11 H11 112.7 . . ?
C1 N1 Dy1 127.2(5) . . ?
C1 N1 C9 116.3(6) . . ?
C9 N1 Dy1 114.4(4) . . ?
C15 N3 Dy2 126.5(6) . 2_556 ?
C15 N3 C23 117.0(7) . . ?
C23 N3 Dy2 116.5(4) . 2_556 ?
C24 N4 C19 117.6(11) . . ?
C24' N4 C19 121.8(10) . . ?
C29 N5 Dy2 127.1(5) . . ?
C29 N5 C37 118.2(6) . . ?
C37 N5 Dy2 112.5(4) . . ?
C38 N6 C33 122.5(7) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(8) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 125.3(8) . . ?
C3 C4 C9 116.8(8) . . ?
C5 C4 C9 117.8(8) . . ?
C4 C5 N2 109.0(10) . . ?
C4 C5 N2' 136.2(10) . . ?
C6 C5 C4 119.0(8) . . ?
C6 C5 N2 131.6(10) . . ?
C6 C5 N2' 103.3(11) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.5(9) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(9) . . ?
C8 C7 H7 120.1 . . ?
O1 C8 C9 118.8(8) . . ?
C7 C8 O1 123.2(8) . . ?
C7 C8 C9 117.9(8) . . ?
N1 C9 C4 123.2(7) . . ?
N1 C9 C8 114.8(7) . . ?
C4 C9 C8 121.9(8) . . ?
C11 O2 C14 100.9(8) . . ?
C10 N2 C5 117.9(11) . . ?
N2 C10 H10 114.6 . . ?
N2 C10 C11 130.8(13) . . ?
C11 C10 H10 114.6 . . ?
O2 C11 C10 112.9(12) . . ?
C12 C11 O2 111.2(8) . . ?
C12 C11 C10 134.3(12) . . ?
C11 C12 H12 124.4 . . ?
C11 C12 C13 111.2(8) . . ?
C13 C12 H12 124.4 . . ?
C12 C13 H13 131.4 . . ?
C14 C13 C12 97.1(8) . . ?
C14 C13 H13 131.4 . . ?
O2 C14 H14 120.4 . . ?
C13 C14 O2 119.1(8) . . ?
C13 C14 H14 120.4 . . ?
C14' O2' C11' 105.8(13) . . ?
C10' N2' C5 105.6(14) . . ?
N2' C10' H10' 122.6 . . ?
N2' C10' C11' 114.7(17) . . ?
C11' C10' H10' 122.6 . . ?
O2' C11' C10' 109.8(14) . . ?
C12' C11' O2' 113.9(14) . . ?
C12' C11' C10' 135.8(16) . . ?
C11' C12' H12' 128.9 . . ?
C11' C12' C13' 102.1(15) . . ?
C13' C12' H12' 128.9 . . ?
C12' C13' H13' 125.6 . . ?
C14' C13' C12' 108.7(17) . . ?
C14' C13' H13' 125.6 . . ?
O2' C14' H14' 125.4 . . ?
C13' C14' O2' 109.2(16) . . ?
C13' C14' H14' 125.4 . . ?
N3 C15 H15 117.6 . . ?
N3 C15 C16 124.8(9) . . ?
C16 C15 H15 117.6 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.6(8) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 123.3(7) . . ?
C17 C18 C23 117.1(8) . . ?
C19 C18 C23 119.6(7) . . ?
N4 C19 C20 123.8(9) . . ?
C18 C19 N4 116.7(8) . . ?
C18 C19 C20 119.5(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(9) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 118.2 . . ?
C22 C21 C20 123.5(8) . . ?
C22 C21 H21 118.2 . . ?
O3 C22 C21 123.6(7) . . ?
O3 C22 C23 118.8(7) . . ?
C21 C22 C23 117.6(7) . . ?
N3 C23 C18 122.5(7) . . ?
N3 C23 C22 116.7(6) . . ?
C22 C23 C18 120.8(8) . . ?
C28 O4 C25 107.5(17) . . ?
N4 C24 H24 119.7 . . ?
N4 C24 C25 120.6(17) . . ?
C25 C24 H24 119.7 . . ?
O4 C25 C24 118.8(16) . . ?
C26 C25 O4 111.3(17) . . ?
C26 C25 C24 129.5(16) . . ?
C25 C26 H26 128.3 . . ?
C25 C26 C27 103.4(19) . . ?
C27 C26 H26 128.3 . . ?
C26 C27 H27 125.5 . . ?
C28 C27 C26 109(2) . . ?
C28 C27 H27 125.5 . . ?
O4 C28 H28 126.1 . . ?
C27 C28 O4 108(2) . . ?
C27 C28 H28 126.1 . . ?
C28' O4' C25' 106.9(9) . . ?
N4 C24' H24' 120.4 . . ?
N4 C24' C25' 119.3(15) . . ?
C25' C24' H24' 120.4 . . ?
O4' C25' C24' 121.5(14) . . ?
C26' C25' O4' 116.3(9) . . ?
C26' C25' C24' 122.1(14) . . ?
C25' C26' H26' 131.6 . . ?
C25' C26' C27' 96.8(8) . . ?
C27' C26' H26' 131.6 . . ?
C26' C27' H27' 122.2 . . ?
C28' C27' C26' 115.7(8) . . ?
C28' C27' H27' 122.2 . . ?
O4' C28' H28' 127.9 . . ?
C27' C28' O4' 104.2(10) . . ?
C27' C28' H28' 127.9 . . ?
N5 C29 H29 118.4 . . ?
N5 C29 C30 123.2(7) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(8) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 122.9(6) . . ?
C31 C32 C37 117.6(6) . . ?
C37 C32 C33 119.5(7) . . ?
N6 C33 C32 116.0(7) . . ?
C34 C33 N6 125.8(6) . . ?
C34 C33 C32 118.2(6) . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
O5 C36 C35 123.1(7) . . ?
O5 C36 C37 118.4(6) . . ?
C35 C36 C37 118.4(6) . . ?
N5 C37 C32 122.3(7) . . ?
N5 C37 C36 116.6(6) . . ?
C32 C37 C36 121.1(6) . . ?
N6 C38 H38 119.1 . . ?
N6 C38 C39 121.8(8) . . ?
C39 C38 H38 119.1 . . ?
O6 C39 C38 116.7(8) . . ?
C40 C39 O6 108.2(7) . . ?
C40 C39 C38 135.1(8) . . ?
C39 C40 H40 125.3 . . ?
C39 C40 C41 109.3(8) . . ?
C41 C40 H40 125.3 . . ?
C40 C41 H41 127.5 . . ?
C42 C41 C40 105.0(9) . . ?
C42 C41 H41 127.5 . . ?
O6 C42 H42 122.9 . . ?
C41 C42 O6 114.1(9) . . ?
C41 C42 H42 122.9 . . ?
C44 C43 H43 120.0 . . ?
C48 C43 H43 120.0 . . ?
C48 C43 C44 120.0(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(7) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(7) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(8) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.1(8) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C47 117.3(7) . . ?
C43 C48 C49 118.1(6) . . ?
C47 C48 C49 124.6(6) . . ?
O7 C49 C48 116.3(6) . . ?
O7 C49 C50 124.6(7) . . ?
C50 C49 C48 119.1(7) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(7) . . ?
C51 C50 H50 119.1 . . ?
O8 C51 C50 123.8(7) . . ?
O8 C51 C52 109.7(9) . . ?
O8 C51 C52' 122.7(12) . . ?
C50 C51 C52 126.3(10) . . ?
C50 C51 C52' 113.4(12) . . ?
C53 C52 C51 119.5(12) . . ?
C53 C52 C57 120.0 . . ?
C57 C52 C51 120.5(12) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C52 C57 H57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C53' C52' C51 125(2) . . ?
C53' C52' C57' 120.3(19) . . ?
C57' C52' C51 113(2) . . ?
C52' C53' H53' 122.9 . . ?
C52' C53' C54' 114(2) . . ?
C54' C53' H53' 122.9 . . ?
C53' C54' H54' 118.8 . . ?
C55' C54' C53' 122(3) . . ?
C55' C54' H54' 118.8 . . ?
C54' C55' H55' 116.0 . . ?
C54' C55' C56' 128(3) . . ?
C56' C55' H55' 116.0 . . ?
C55' C56' H56' 125.4 . . ?
C55' C56' C57' 109(3) . . ?
C57' C56' H56' 125.4 . . ?
C52' C57' C56' 124(3) . . ?
C52' C57' H57' 117.9 . . ?
C56' C57' H57' 117.9 . . ?
C59 C58 H58 119.5 . . ?
C59 C58 C63 121.1(8) . . ?
C63 C58 H58 119.5 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.5(10) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(8) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(8) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 118.0(10) . . ?
C63 C62 H62 121.0 . . ?
C58 C63 C64 119.6(6) . . ?
C62 C63 C58 118.8(7) . . ?
C62 C63 C64 121.6(9) . . ?
O9 C64 C63 116.1(7) . . ?
O9 C64 C65 123.5(7) . . ?
C65 C64 C63 120.1(7) . . ?
C64 C65 H65 117.4 . . ?
C64 C65 C66 125.2(7) . . ?
C66 C65 H65 117.4 . . ?
O10 C66 C65 123.5(7) . . ?
O10 C66 C67 116.7(11) . . ?
O10 C66 C67' 116.4(11) . . ?
C65 C66 C67 119.3(11) . . ?
C65 C66 C67' 119.3(11) . . ?
C68 C67 C66 121.5(14) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 C66 118.4(14) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C68' C67' C66 119.2(13) . . ?
C68' C67' C72' 120.0 . . ?
C72' C67' C66 120.4(13) . . ?
C67' C68' H68' 120.0 . . ?
C69' C68' C67' 120.0 . . ?
C69' C68' H68' 120.0 . . ?
C68' C69' H69' 120.0 . . ?
C68' C69' C70' 120.0 . . ?
C70' C69' H69' 120.0 . . ?
C69' C70' H70' 120.0 . . ?
C71' C70' C69' 120.0 . . ?
C71' C70' H70' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C70' C71' C72' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C67' C72' H72' 120.0 . . ?
C71' C72' C67' 120.0 . . ?
C71' C72' H72' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C8 C7 155.4(7) . . . . ?
Dy1 O1 C8 C9 -27.7(9) . . . . ?
Dy1 O3 C22 C21 31.2(9) . . . . ?
Dy1 O3 C22 C23 -150.6(5) . . . . ?
Dy1 O5 C36 C35 0.2(11) 2_556 . . . ?
Dy1 O5 C36 C37 -178.4(4) 2_556 . . . ?
Dy1 O7 C49 C48 163.8(5) . . . . ?
Dy1 O7 C49 C50 -17.2(13) . . . . ?
Dy1 O8 C51 C50 13.5(13) . . . . ?
Dy1 O8 C51 C52 -171.2(10) . . . . ?
Dy1 O8 C51 C52' -162.9(14) . . . . ?
Dy1 N1 C1 C2 162.7(6) . . . . ?
Dy1 N1 C9 C4 -164.5(6) . . . . ?
Dy1 N1 C9 C8 15.8(8) . . . . ?
Dy2 O1 C8 C7 -56.4(11) . . . . ?
Dy2 O1 C8 C9 120.6(6) . . . . ?
Dy2 O3 C22 C21 -175.4(5) 2_556 . . . ?
Dy2 O3 C22 C23 2.8(7) 2_556 . . . ?
Dy2 O5 C36 C35 -161.1(5) . . . . ?
Dy2 O5 C36 C37 20.3(8) . . . . ?
Dy2 O9 C64 C63 -173.6(4) . . . . ?
Dy2 O9 C64 C65 0.0(12) . . . . ?
Dy2 O10 C66 C65 -27.2(15) . . . . ?
Dy2 O10 C66 C67 144.4(10) . . . . ?
Dy2 O10 C66 C67' 163.1(9) . . . . ?
Dy2 N3 C15 C16 -179.4(5) 2_556 . . . ?
Dy2 N3 C23 C18 -179.2(4) 2_556 . . . ?
Dy2 N3 C23 C22 -0.9(7) 2_556 . . . ?
Dy2 N5 C29 C30 -162.0(7) . . . . ?
Dy2 N5 C37 C32 164.3(5) . . . . ?
Dy2 N5 C37 C36 -17.3(8) . . . . ?
O1 C8 C9 N1 6.5(10) . . . . ?
O1 C8 C9 C4 -173.1(7) . . . . ?
O3 C22 C23 N3 -1.1(8) . . . . ?
O3 C22 C23 C18 177.3(5) . . . . ?
O5 C36 C37 N5 -0.1(9) . . . . ?
O5 C36 C37 C32 178.3(6) . . . . ?
O6 C39 C40 C41 2.0(12) . . . . ?
O7 C49 C50 C51 -4.6(14) . . . . ?
O8 C51 C52 C53 173.2(10) . . . . ?
O8 C51 C52 C57 -6.6(15) . . . . ?
O8 C51 C52' C53' 134(2) . . . . ?
O8 C51 C52' C57' -36(3) . . . . ?
O9 C64 C65 C66 6.6(15) . . . . ?
O10 C66 C67 C68 -159.3(10) . . . . ?
O10 C66 C67 C72 22.9(16) . . . . ?
O10 C66 C67' C68' -159.3(10) . . . . ?
O10 C66 C67' C72' 13.6(17) . . . . ?
N1 C1 C2 C3 0.0(14) . . . . ?
N3 C15 C16 C17 -0.9(11) . . . . ?
N4 C19 C20 C21 179.7(7) . . . . ?
N4 C24 C25 O4 -9(4) . . . . ?
N4 C24 C25 C26 162(3) . . . . ?
N4 C24' C25' O4' 7(4) . . . . ?
N4 C24' C25' C26' -177(2) . . . . ?
N5 C29 C30 C31 1.2(15) . . . . ?
N6 C33 C34 C35 -178.4(7) . . . . ?
N6 C38 C39 O6 180.0(9) . . . . ?
N6 C38 C39 C40 1.3(18) . . . . ?
C1 N1 C9 C4 0.2(11) . . . . ?
C1 N1 C9 C8 -179.4(7) . . . . ?
C1 C2 C3 C4 -0.5(15) . . . . ?
C2 C3 C4 C5 -177.5(10) . . . . ?
C2 C3 C4 C9 0.9(14) . . . . ?
C3 C4 C5 C6 178.4(10) . . . . ?
C3 C4 C5 N2 -8.5(15) . . . . ?
C3 C4 C5 N2' 15(2) . . . . ?
C3 C4 C9 N1 -0.8(12) . . . . ?
C3 C4 C9 C8 178.9(8) . . . . ?
C4 C5 C6 C7 1.3(17) . . . . ?
C4 C5 N2 C10 166.9(13) . . . . ?
C4 C5 N2' C10' -60(2) . . . . ?
C5 C4 C9 N1 177.7(8) . . . . ?
C5 C4 C9 C8 -2.6(13) . . . . ?
C5 C6 C7 C8 0.1(17) . . . . ?
C5 N2 C10 C11 -172.4(17) . . . . ?
C5 N2' C10' C11' -179.0(14) . . . . ?
C6 C5 N2 C10 -21(2) . . . . ?
C6 C5 N2' C10' 134.8(16) . . . . ?
C6 C7 C8 O1 174.3(9) . . . . ?
C6 C7 C8 C9 -2.7(14) . . . . ?
C7 C8 C9 N1 -176.4(8) . . . . ?
C7 C8 C9 C4 4.0(12) . . . . ?
C9 N1 C1 C2 0.2(11) . . . . ?
C9 C4 C5 C6 0.0(15) . . . . ?
C9 C4 C5 N2 173.1(9) . . . . ?
C9 C4 C5 N2' -163.2(14) . . . . ?
O2 C11 C12 C13 6(3) . . . . ?
N2 C5 C6 C7 -170.0(13) . . . . ?
N2 C10 C11 O2 -4(3) . . . . ?
N2 C10 C11 C12 -168(2) . . . . ?
C10 C11 C12 C13 170(2) . . . . ?
C11 O2 C14 C13 7(3) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C12 C13 C14 O2 -3(3) . . . . ?
C14 O2 C11 C10 -174.8(18) . . . . ?
C14 O2 C11 C12 -7(2) . . . . ?
O2' C11' C12' C13' -5(2) . . . . ?
N2' C5 C6 C7 169.4(12) . . . . ?
N2' C10' C11' O2' -170.8(18) . . . . ?
N2' C10' C11' C12' 0(4) . . . . ?
C10' C11' C12' C13' -175(2) . . . . ?
C11' O2' C14' C13' 1(2) . . . . ?
C11' C12' C13' C14' 5(3) . . . . ?
C12' C13' C14' O2' -3(3) . . . . ?
C14' O2' C11' C10' 175.7(16) . . . . ?
C14' O2' C11' C12' 3(2) . . . . ?
C15 N3 C23 C18 1.5(9) . . . . ?
C15 N3 C23 C22 179.9(6) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C16 C17 C18 C19 179.0(7) . . . . ?
C16 C17 C18 C23 0.4(11) . . . . ?
C17 C18 C19 N4 1.7(11) . . . . ?
C17 C18 C19 C20 -176.9(7) . . . . ?
C17 C18 C23 N3 -1.6(9) . . . . ?
C17 C18 C23 C22 -179.9(6) . . . . ?
C18 C19 C20 C21 -1.8(11) . . . . ?
C19 N4 C24 C25 178.3(19) . . . . ?
C19 N4 C24' C25' -172.8(16) . . . . ?
C19 C18 C23 N3 179.8(6) . . . . ?
C19 C18 C23 C22 1.5(9) . . . . ?
C19 C20 C21 C22 -1.4(11) . . . . ?
C20 C21 C22 O3 -177.4(6) . . . . ?
C20 C21 C22 C23 4.4(10) . . . . ?
C21 C22 C23 N3 177.2(6) . . . . ?
C21 C22 C23 C18 -4.4(9) . . . . ?
C23 N3 C15 C16 -0.2(10) . . . . ?
C23 C18 C19 N4 -179.7(6) . . . . ?
C23 C18 C19 C20 1.7(10) . . . . ?
O4 C25 C26 C27 -7(4) . . . . ?
C24 N4 C19 C18 153.7(16) . . . . ?
C24 N4 C19 C20 -27.7(19) . . . . ?
C24 C25 C26 C27 -180(3) . . . . ?
C25 O4 C28 C27 -9(3) . . . . ?
C25 C26 C27 C28 2(4) . . . . ?
C26 C27 C28 O4 4(4) . . . . ?
C28 O4 C25 C24 -176(2) . . . . ?
C28 O4 C25 C26 11(3) . . . . ?
O4' C25' C26' C27' 0(3) . . . . ?
C24' N4 C19 C18 -162.6(15) . . . . ?
C24' N4 C19 C20 15.9(18) . . . . ?
C24' C25' C26' C27' -176(2) . . . . ?
C25' O4' C28' C27' 2(3) . . . . ?
C25' C26' C27' C28' 1(4) . . . . ?
C26' C27' C28' O4' -2(4) . . . . ?
C28' O4' C25' C24' 175(2) . . . . ?
C28' O4' C25' C26' -1(3) . . . . ?
C29 N5 C37 C32 -0.1(11) . . . . ?
C29 N5 C37 C36 178.3(7) . . . . ?
C29 C30 C31 C32 -1.9(14) . . . . ?
C30 C31 C32 C33 -179.4(8) . . . . ?
C30 C31 C32 C37 1.6(12) . . . . ?
C31 C32 C33 N6 -1.4(10) . . . . ?
C31 C32 C33 C34 178.1(7) . . . . ?
C31 C32 C37 N5 -0.6(11) . . . . ?
C31 C32 C37 C36 -178.9(7) . . . . ?
C32 C33 C34 C35 2.2(11) . . . . ?
C33 N6 C38 C39 -178.9(8) . . . . ?
C33 C32 C37 N5 -179.6(6) . . . . ?
C33 C32 C37 C36 2.0(10) . . . . ?
C33 C34 C35 C36 -0.5(11) . . . . ?
C34 C35 C36 O5 -179.1(7) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 N5 -178.7(6) . . . . ?
C35 C36 C37 C32 -0.3(10) . . . . ?
C37 N5 C29 C30 -0.2(13) . . . . ?
C37 C32 C33 N6 177.6(6) . . . . ?
C37 C32 C33 C34 -2.9(10) . . . . ?
C38 N6 C33 C32 -175.0(8) . . . . ?
C38 N6 C33 C34 5.6(12) . . . . ?
C38 C39 C40 C41 -179.2(11) . . . . ?
C39 O6 C42 C41 1.8(17) . . . . ?
C39 C40 C41 C42 -0.8(13) . . . . ?
C40 C41 C42 O6 -0.7(16) . . . . ?
C42 O6 C39 C38 178.7(10) . . . . ?
C42 O6 C39 C40 -2.2(13) . . . . ?
C43 C44 C45 C46 0.3(16) . . . . ?
C43 C48 C49 O7 32.1(11) . . . . ?
C43 C48 C49 C50 -147.0(9) . . . . ?
C44 C43 C48 C47 -0.3(14) . . . . ?
C44 C43 C48 C49 -179.9(8) . . . . ?
C44 C45 C46 C47 0.0(16) . . . . ?
C45 C46 C47 C48 -0.5(17) . . . . ?
C46 C47 C48 C43 0.7(15) . . . . ?
C46 C47 C48 C49 -179.7(9) . . . . ?
C47 C48 C49 O7 -147.5(9) . . . . ?
C47 C48 C49 C50 33.3(13) . . . . ?
C48 C43 C44 C45 -0.2(16) . . . . ?
C48 C49 C50 C51 174.5(8) . . . . ?
C49 C50 C51 O8 6.7(14) . . . . ?
C49 C50 C51 C52 -167.8(13) . . . . ?
C49 C50 C51 C52' -176.5(15) . . . . ?
C50 C51 C52 C53 -11.6(19) . . . . ?
C50 C51 C52 C57 168.6(10) . . . . ?
C50 C51 C52' C53' -43(3) . . . . ?
C50 C51 C52' C57' 147.4(19) . . . . ?
C51 C52 C53 C54 -179.8(18) . . . . ?
C51 C52 C57 C56 179.8(19) . . . . ?
C51 C52' C53' C54' -176(2) . . . . ?
C51 C52' C57' C56' -175(2) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C52' C53' C54' C55' 1(4) . . . . ?
C53' C52' C57' C56' 14(4) . . . . ?
C53' C54' C55' C56' -3(5) . . . . ?
C54' C55' C56' C57' 9(5) . . . . ?
C55' C56' C57' C52' -14(4) . . . . ?
C57' C52' C53' C54' -6(4) . . . . ?
C58 C59 C60 C61 0.9(13) . . . . ?
C58 C63 C64 O9 -1.8(10) . . . . ?
C58 C63 C64 C65 -175.6(8) . . . . ?
C59 C58 C63 C62 -3.8(11) . . . . ?
C59 C58 C63 C64 176.6(7) . . . . ?
C59 C60 C61 C62 -2.8(14) . . . . ?
C60 C61 C62 C63 1.4(13) . . . . ?
C61 C62 C63 C58 1.9(12) . . . . ?
C61 C62 C63 C64 -178.5(7) . . . . ?
C62 C63 C64 O9 178.6(7) . . . . ?
C62 C63 C64 C65 4.8(12) . . . . ?
C63 C58 C59 C60 2.4(12) . . . . ?
C63 C64 C65 C66 179.9(9) . . . . ?
C64 C65 C66 O10 6.7(17) . . . . ?
C64 C65 C66 C67 -164.6(12) . . . . ?
C64 C65 C66 C67' 176.1(12) . . . . ?
C65 C66 C67 C68 12.7(17) . . . . ?
C65 C66 C67 C72 -165.1(10) . . . . ?
C65 C66 C67' C68' 30.5(16) . . . . ?
C65 C66 C67' C72' -156.5(11) . . . . ?
C66 C67 C68 C69 -177.8(16) . . . . ?
C66 C67 C72 C71 177.8(16) . . . . ?
C66 C67' C68' C69' 173.0(16) . . . . ?
C66 C67' C72' C71' -172.9(16) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C67' C68' C69' C70' 0.0 . . . . ?
C68' C67' C72' C71' 0.0 . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C67' 0.0 . . . . ?
C72' C67' C68' C69' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838845'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H100 N12 O22 Y4'
_chemical_formula_sum            'C144 H100 N12 O22 Y4'
_chemical_formula_weight         2705.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8366(19)
_cell_length_b                   15.2470(18)
_cell_length_c                   15.974(3)
_cell_angle_alpha                75.589(11)
_cell_angle_beta                 85.271(13)
_cell_angle_gamma                67.021(10)
_cell_volume                     3221.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3739
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28002
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6000
_reflns_number_total             11114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     1076
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 C14-C12 = C14-C11 = C27'-O4' = C27'-C25'
 2.15 with sigma of 0.01
 C5-N2 = C5-N2'
 1.46 with sigma of 0.01
 N2-C10 = N2'-C10'
 1.25 with sigma of 0.01
 C66-C67 = C66-C67' = C51-C52 = C51-C52'
 1.5 with sigma of 0.01
 O2-C11 = O2-C14 = O2'-C11' = O2'-C14'
 1.4 with sigma of 0.01
 C12-C13 = C12'-C13'
 1.5 with sigma of 0.01
 C11-C12 = C13-C14 = C11'-C12' = C13'-C14'
 1.36 with sigma of 0.01
 O4-C25 = O4-C28 = O4'-C25' = O4'-C28'
 1.4 with sigma of 0.01
 C27-C26 = C27'-C26' = C10-C11 = C10'-C11' = C24-C25 = C24'-C25'
 1.5 with sigma of 0.01
 C25-C26 = C27-C28 = C25'-C26' = C27'-C28'
 1.36 with sigma of 0.01
 N4-C24 = N4-C24'
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim O2' \\sim C11' \\sim C12'
\\sim C13' \\sim C14' \\sim N2 \\sim N2' \\sim C10 \\sim C10': within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O4 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim O4' \\sim C25' \\sim C26'
\\sim C27' \\sim C28': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C52' \\sim C53'
\\sim C54' \\sim C55' \\sim C56' \\sim C57': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C67' \\sim C68'
\\sim C69' \\sim C70' \\sim C71' \\sim C72': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(C11') \\sim Ueq,
Uanis(C12') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(N2') \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O4') \\sim Ueq, Uanis(C25') \\sim Ueq,
Uanis(C26') \\sim Ueq, Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67') \\sim Ueq, Uanis(C68') \\sim Ueq, Uanis(C69') \\sim Ueq,
Uanis(C70') \\sim Ueq, Uanis(C71') \\sim Ueq, Uanis(C72') \\sim Ueq,
Uanis(C52') \\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54') \\sim Ueq,
Uanis(C55') \\sim Ueq, Uanis(C56') \\sim Ueq, Uanis(C57') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N4) = Uanis(C24) = Uanis(C24')
4. Others
 Sof(O4')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(O4)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Fixed Sof: O2(0.5) N2(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5) H12(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5) O2'(0.5) N2'(0.5) C10'(0.5) H10'(0.5)
 C11'(0.5) C12'(0.5) H12'(0.5) C13'(0.5) H13'(0.5) C14'(0.5) H14'(0.5) C52(0.5)
 C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C52'(0.5) C53'(0.5) H53'(0.5) C54'(0.5) H54'(0.5) C55'(0.5)
 H55'(0.5) C56'(0.5) H56'(0.5) C57'(0.5) H57'(0.5) C67(0.5) C68(0.5) H68(0.5)
 C69(0.5) H69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5)
 C67'(0.5) C68'(0.5) H68'(0.5) C69'(0.5) H69'(0.5) C70'(0.5) H70'(0.5)
 C71'(0.5) H71'(0.5) C72'(0.5) H72'(0.5)
5.a Ternary CH refined with riding coordinates:
 O11(H11)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C10'(H10'), C12'(H12'), C13'(H13'), C14'(H14'), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C24(H24), C26(H26), C27(H27), C28(H28),
 C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C53'(H53'), C54'(H54'), C55'(H55'), C56'(H56'), C57'(H57'),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C68'(H68'), C69'(H69'), C70'(H70'),
 C71'(H71'), C72'(H72')
5.c Fitted hexagon refined as free rotating group:
 C52(C53,C54,C55,C56,C57), C52'(C53',C54',C55',C56',C57'), C67(C68,C69,C70,C71,
 C72), C67'(C68',C69',C70',C71',C72')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Y1 Y 0.03624(4) -0.00748(5) 0.38442(5) 0.0502(2) Uani 1 1 d . . . . .
Y2 Y -0.20573(4) 0.17385(5) 0.45050(5) 0.0522(2) Uani 1 1 d . . . . .
O1 O -0.0824(3) 0.1537(3) 0.3434(3) 0.0596(13) Uani 1 1 d . . . . .
O3 O 0.2102(3) -0.1020(3) 0.4015(3) 0.0542(12) Uani 1 1 d . . . . .
O5 O -0.0755(3) 0.1667(3) 0.5278(3) 0.0539(12) Uani 1 1 d . . . . .
O6 O 0.2736(5) 0.5234(6) 0.3908(7) 0.155(4) Uani 1 1 d . . . . .
O7 O -0.0572(3) -0.0602(3) 0.3158(3) 0.0578(13) Uani 1 1 d . . . . .
O8 O 0.0716(3) 0.0155(4) 0.2400(4) 0.0624(13) Uani 1 1 d . . . . .
O9 O -0.2893(3) 0.0781(3) 0.4364(3) 0.0590(13) Uani 1 1 d . . . . .
O10 O -0.3143(4) 0.2633(4) 0.3377(4) 0.0780(16) Uani 1 1 d . . . . .
O11 O -0.0935(3) 0.0136(3) 0.4794(3) 0.0454(11) Uani 1 1 d . . . . .
H11 H -0.124689 -0.034685 0.482914 0.055 Uiso 1 1 calc R . . . .
N1 N 0.1075(4) 0.1222(4) 0.3473(4) 0.0570(16) Uani 1 1 d . . . . .
N3 N 0.3612(4) -0.2666(4) 0.4747(5) 0.0604(17) Uani 1 1 d . . . . .
N4 N 0.5318(5) -0.2674(6) 0.2020(6) 0.094(2) Uani 1 1 d D . . . .
N5 N -0.1888(4) 0.3367(4) 0.4241(4) 0.0590(16) Uani 1 1 d . . . . .
N6 N 0.0631(4) 0.4674(4) 0.4090(4) 0.0609(16) Uani 1 1 d . . . . .
C1 C 0.2031(5) 0.1077(6) 0.3546(6) 0.066(2) Uani 1 1 d . . . . .
H1 H 0.246058 0.047583 0.389244 0.079 Uiso 1 1 calc R . . . .
C2 C 0.2403(6) 0.1783(6) 0.3128(6) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.307350 0.166443 0.320077 0.091 Uiso 1 1 calc R . . . .
C3 C 0.1811(7) 0.2627(6) 0.2626(7) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.206385 0.310528 0.233868 0.102 Uiso 1 1 calc R . . . .
C4 C 0.0830(6) 0.2808(6) 0.2522(6) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.0178(7) 0.3686(6) 0.1980(6) 0.090(3) Uani 1 1 d D . . . .
C6 C -0.0781(7) 0.3758(7) 0.1922(7) 0.099(3) Uani 1 1 d . . . . .
H6 H -0.123083 0.432873 0.155571 0.118 Uiso 1 1 calc R . . . .
C7 C -0.1119(6) 0.3037(7) 0.2373(6) 0.086(3) Uani 1 1 d . . . . .
H7 H -0.177899 0.312470 0.229511 0.103 Uiso 1 1 calc R . . . .
C8 C -0.0518(5) 0.2213(6) 0.2922(6) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.0493(5) 0.2081(5) 0.2973(5) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.1476(9) 0.5724(9) 0.0675(9) 0.105(3) Uani 0.5 1 d D U P A 1
N2 N 0.0585(13) 0.4348(10) 0.1447(11) 0.096(4) Uani 0.5 1 d D U P A 1
C10 C 0.0237(17) 0.5238(11) 0.1251(12) 0.095(3) Uani 0.5 1 d D U P A 1
H10 H -0.028005 0.554154 0.160426 0.114 Uiso 0.5 1 calc R . P A 1
C11 C 0.0509(10) 0.5916(11) 0.0532(13) 0.087(3) Uani 0.5 1 d D U P A 1
C12 C 0.0044(10) 0.6859(11) 0.0135(12) 0.086(3) Uani 0.5 1 d D U P A 1
H12 H -0.064194 0.717352 0.002458 0.103 Uiso 0.5 1 calc R . P A 1
C13 C 0.0746(12) 0.7340(11) -0.0104(17) 0.101(3) Uani 0.5 1 d D U P A 1
H13 H 0.064225 0.800366 -0.037018 0.121 Uiso 0.5 1 calc R . P A 1
C14 C 0.1582(10) 0.6560(11) 0.0167(13) 0.101(3) Uani 0.5 1 d D U P A 1
H14 H 0.220751 0.658160 0.001802 0.121 Uiso 0.5 1 calc R . P A 1
O2' O 0.1339(9) 0.5981(9) 0.1333(9) 0.099(3) Uani 0.5 1 d D U P A 2
N2' N 0.0561(13) 0.4485(11) 0.1722(11) 0.097(4) Uani 0.5 1 d D U P A 2
C10' C 0.0170(15) 0.5076(12) 0.1036(11) 0.088(3) Uani 0.5 1 d D U P A 2
H10' H -0.031819 0.507951 0.068492 0.106 Uiso 0.5 1 calc R . P A 2
C11' C 0.0676(13) 0.5785(13) 0.0912(11) 0.082(3) Uani 0.5 1 d D U P A 2
C12' C 0.0358(15) 0.6376(15) 0.0128(12) 0.094(3) Uani 0.5 1 d D U P A 2
H12' H -0.010041 0.638243 -0.025718 0.113 Uiso 0.5 1 calc R . P A 2
C13' C 0.0916(14) 0.7008(15) 0.0029(16) 0.096(3) Uani 0.5 1 d D U P A 2
H13' H 0.088843 0.751674 -0.046526 0.115 Uiso 0.5 1 calc R . P A 2
C14' C 0.1472(14) 0.6763(12) 0.0743(12) 0.095(3) Uani 0.5 1 d D U P A 2
H14' H 0.188898 0.707368 0.083035 0.114 Uiso 0.5 1 calc R . P A 2
C15 C 0.4347(5) -0.3457(5) 0.5103(6) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.432057 -0.374122 0.570042 0.086 Uiso 1 1 calc R . . . .
C16 C 0.5193(5) -0.3915(6) 0.4632(7) 0.075(3) Uani 1 1 d . . . . .
H16 H 0.571785 -0.448903 0.491113 0.090 Uiso 1 1 calc R . . . .
C17 C 0.5225(6) -0.3514(6) 0.3792(8) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.578029 -0.381942 0.347454 0.094 Uiso 1 1 calc R . . . .
C18 C 0.4477(5) -0.2668(6) 0.3362(6) 0.065(2) Uani 1 1 d . . . . .
C19 C 0.4486(6) -0.2197(7) 0.2484(6) 0.075(2) Uani 1 1 d . . . . .
C20 C 0.3739(5) -0.1338(7) 0.2158(6) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.375949 -0.101454 0.157015 0.092 Uiso 1 1 calc R . . . .
C21 C 0.2929(5) -0.0904(6) 0.2660(6) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.243001 -0.029027 0.241158 0.076 Uiso 1 1 calc R . . . .
C22 C 0.2863(4) -0.1368(5) 0.3505(6) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.3658(5) -0.2250(5) 0.3891(6) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.6893(12) -0.3326(11) 0.0882(11) 0.124(3) Uani 0.576(10) 1 d D U P B 1
C24 C 0.5152(11) -0.2606(14) 0.1252(8) 0.094(2) Uani 0.576(10) 1 d D . P B 1
H24 H 0.449073 -0.231063 0.105307 0.112 Uiso 0.576(10) 1 calc R . P B 1
C25 C 0.5925(12) -0.2959(18) 0.0627(12) 0.134(4) Uani 0.576(10) 1 d D U P B 1
C26 C 0.5874(14) -0.3041(16) -0.0188(12) 0.137(4) Uani 0.576(10) 1 d D U P B 1
H26 H 0.531693 -0.282464 -0.055280 0.164 Uiso 0.576(10) 1 calc R . P B 1
C27 C 0.6939(14) -0.3567(18) -0.0365(15) 0.134(4) Uani 0.576(10) 1 d D U P B 1
H27 H 0.715466 -0.377950 -0.088376 0.161 Uiso 0.576(10) 1 calc R . P B 1
C28 C 0.7562(16) -0.3712(19) 0.0272(13) 0.130(4) Uani 0.576(10) 1 d D U P B 1
H28 H 0.825715 -0.399622 0.029747 0.156 Uiso 0.576(10) 1 calc R . P B 1
O4' O 0.6912(17) -0.3744(17) 0.1081(13) 0.137(4) Uani 0.424(10) 1 d D U P B 2
C24' C 0.5467(15) -0.2293(14) 0.1268(9) 0.094(2) Uani 0.424(10) 1 d D . P B 2
H24' H 0.512100 -0.160914 0.104962 0.112 Uiso 0.424(10) 1 calc R . P B 2
C25' C 0.6168(18) -0.2866(18) 0.0697(16) 0.134(4) Uani 0.424(10) 1 d D U P B 2
C26' C 0.654(2) -0.2376(14) 0.0032(18) 0.135(4) Uani 0.424(10) 1 d D U P B 2
H26' H 0.639014 -0.169409 -0.019066 0.163 Uiso 0.424(10) 1 calc R . P B 2
C27' C 0.728(2) -0.3255(17) -0.0239(15) 0.131(4) Uani 0.424(10) 1 d D U P B 2
H27' H 0.759832 -0.322931 -0.078196 0.157 Uiso 0.424(10) 1 calc R . P B 2
C28' C 0.745(2) -0.4091(15) 0.0383(16) 0.134(4) Uani 0.424(10) 1 d D U P B 2
H28' H 0.783162 -0.474747 0.035443 0.161 Uiso 0.424(10) 1 calc R . P B 2
C29 C -0.2443(5) 0.4214(5) 0.3754(6) 0.071(2) Uani 1 1 d . . . . .
H29 H -0.307776 0.428991 0.359532 0.086 Uiso 1 1 calc R . . . .
C30 C -0.2165(5) 0.4997(5) 0.3459(6) 0.080(3) Uani 1 1 d . . . . .
H30 H -0.260364 0.559110 0.310963 0.096 Uiso 1 1 calc R . . . .
C31 C -0.1268(5) 0.4925(5) 0.3664(6) 0.069(2) Uani 1 1 d . . . . .
H31 H -0.107072 0.546313 0.346500 0.083 Uiso 1 1 calc R . . . .
C32 C -0.0635(5) 0.4037(5) 0.4177(5) 0.0555(19) Uani 1 1 d . . . . .
C33 C 0.0332(5) 0.3889(5) 0.4427(5) 0.057(2) Uani 1 1 d . . . . .
C34 C 0.0876(5) 0.3002(5) 0.4968(5) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.151084 0.290206 0.514758 0.072 Uiso 1 1 calc R . . . .
C35 C 0.0540(5) 0.2252(5) 0.5261(5) 0.0574(19) Uani 1 1 d . . . . .
H35 H 0.094523 0.165582 0.563223 0.069 Uiso 1 1 calc R . . . .
C36 C -0.0385(5) 0.2359(5) 0.5018(5) 0.0524(18) Uani 1 1 d . . . . .
C37 C -0.0976(4) 0.3281(5) 0.4471(5) 0.0533(19) Uani 1 1 d . . . . .
C38 C 0.1475(7) 0.4606(6) 0.4142(6) 0.085(3) Uani 1 1 d . . . . .
H38 H 0.195159 0.399101 0.441806 0.102 Uiso 1 1 calc R . . . .
C39 C 0.1780(6) 0.5409(6) 0.3809(6) 0.075(2) Uani 1 1 d . . . . .
C40 C 0.1328(6) 0.6338(6) 0.3411(6) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.064765 0.665713 0.327445 0.088 Uiso 1 1 calc R . . . .
C41 C 0.2016(7) 0.6778(7) 0.3223(7) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.190470 0.743599 0.292972 0.100 Uiso 1 1 calc R . . . .
C42 C 0.2834(9) 0.6092(9) 0.3536(9) 0.129(5) Uani 1 1 d . . . . .
H42 H 0.343624 0.617946 0.350788 0.155 Uiso 1 1 calc R . . . .
C43 C -0.2058(5) -0.1155(6) 0.2796(5) 0.071(2) Uani 1 1 d . . . . .
H43 H -0.226183 -0.063499 0.308326 0.085 Uiso 1 1 calc R . . . .
C44 C -0.2679(6) -0.1638(6) 0.2753(6) 0.075(2) Uani 1 1 d . . . . .
H44 H -0.329794 -0.145489 0.302297 0.089 Uiso 1 1 calc R . . . .
C45 C -0.2396(6) -0.2371(6) 0.2323(6) 0.075(2) Uani 1 1 d . . . . .
H45 H -0.283073 -0.267983 0.227875 0.090 Uiso 1 1 calc R . . . .
C46 C -0.1500(7) -0.2664(6) 0.1958(6) 0.084(3) Uani 1 1 d . . . . .
H46 H -0.130154 -0.319406 0.168355 0.100 Uiso 1 1 calc R . . . .
C47 C -0.0872(6) -0.2194(6) 0.1984(6) 0.079(2) Uani 1 1 d . . . . .
H47 H -0.025804 -0.238603 0.170573 0.094 Uiso 1 1 calc R . . . .
C48 C -0.1141(5) -0.1439(5) 0.2418(5) 0.0585(19) Uani 1 1 d . . . . .
C49 C -0.0497(5) -0.0911(5) 0.2477(5) 0.059(2) Uani 1 1 d . . . . .
C50 C 0.0112(5) -0.0760(6) 0.1804(6) 0.073(2) Uani 1 1 d . . . . .
H50 H 0.015538 -0.105096 0.133316 0.087 Uiso 1 1 calc R . . . .
C51 C 0.0670(5) -0.0196(6) 0.1786(5) 0.065(2) Uani 1 1 d D . . . .
C52 C 0.1205(12) 0.0174(12) 0.1024(8) 0.089(3) Uani 0.5 1 d D U P C 1
C53 C 0.1501(11) -0.0329(10) 0.0370(10) 0.101(3) Uani 0.5 1 d G U P C 1
H53 H 0.129469 -0.084511 0.036864 0.121 Uiso 0.5 1 calc R . P C 1
C54 C 0.2099(11) -0.0077(11) -0.0281(8) 0.112(4) Uani 0.5 1 d G U P C 1
H54 H 0.230103 -0.042077 -0.072801 0.134 Uiso 0.5 1 calc R . P C 1
C55 C 0.2401(11) 0.0678(12) -0.0279(9) 0.110(4) Uani 0.5 1 d G U P C 1
H55 H 0.280951 0.085062 -0.072412 0.132 Uiso 0.5 1 calc R . P C 1
C56 C 0.2105(12) 0.1182(11) 0.0375(10) 0.110(4) Uani 0.5 1 d G U P C 1
H56 H 0.231167 0.169768 0.037643 0.131 Uiso 0.5 1 calc R . P C 1
C57 C 0.1507(13) 0.0929(12) 0.1026(9) 0.102(4) Uani 0.5 1 d G U P C 1
H57 H 0.130533 0.127335 0.147309 0.122 Uiso 0.5 1 calc R . P C 1
C52' C 0.1298(12) -0.0111(12) 0.1001(8) 0.092(3) Uani 0.5 1 d D U P C 2
C53' C 0.1737(11) -0.0833(10) 0.0543(9) 0.103(4) Uani 0.5 1 d G U P C 2
H53' H 0.160951 -0.141640 0.069072 0.124 Uiso 0.5 1 calc R . P C 2
C54' C 0.2364(10) -0.0702(11) -0.0129(9) 0.117(4) Uani 0.5 1 d G U P C 2
H54' H 0.266414 -0.119517 -0.044159 0.140 Uiso 0.5 1 calc R . P C 2
C55' C 0.2551(11) 0.0152(12) -0.0345(9) 0.114(4) Uani 0.5 1 d G U P C 2
H55' H 0.297875 0.024175 -0.080426 0.137 Uiso 0.5 1 calc R . P C 2
C56' C 0.2111(13) 0.0874(10) 0.0113(11) 0.113(4) Uani 0.5 1 d G U P C 2
H56' H 0.223873 0.145746 -0.003463 0.136 Uiso 0.5 1 calc R . P C 2
C57' C 0.1485(13) 0.0743(11) 0.0785(10) 0.102(3) Uani 0.5 1 d G U P C 2
H57' H 0.118410 0.123625 0.109769 0.123 Uiso 0.5 1 calc R . P C 2
C58 C -0.3414(6) -0.0808(6) 0.4675(6) 0.068(2) Uani 1 1 d . . . . .
H58 H -0.282648 -0.086699 0.492179 0.082 Uiso 1 1 calc R . . . .
C59 C -0.3708(6) -0.1594(6) 0.4892(6) 0.074(2) Uani 1 1 d . . . . .
H59 H -0.333157 -0.217977 0.529142 0.089 Uiso 1 1 calc R . . . .
C60 C -0.4553(6) -0.1517(7) 0.4522(7) 0.081(3) Uani 1 1 d . . . . .
H60 H -0.477677 -0.204030 0.467887 0.097 Uiso 1 1 calc R . . . .
C61 C -0.5065(6) -0.0677(8) 0.3925(7) 0.087(3) Uani 1 1 d . . . . .
H61 H -0.562466 -0.063768 0.364410 0.105 Uiso 1 1 calc R . . . .
C62 C -0.4787(5) 0.0107(6) 0.3725(7) 0.080(3) Uani 1 1 d . . . . .
H62 H -0.516113 0.069114 0.332242 0.097 Uiso 1 1 calc R . . . .
C63 C -0.3946(5) 0.0044(6) 0.4118(6) 0.066(2) Uani 1 1 d . . . . .
C64 C -0.3624(5) 0.0894(6) 0.3921(6) 0.066(2) Uani 1 1 d . . . . .
C65 C -0.4137(7) 0.1758(7) 0.3357(7) 0.103(3) Uani 1 1 d . . . . .
H65 H -0.470227 0.179046 0.309043 0.124 Uiso 1 1 calc R . . . .
C66 C -0.3922(7) 0.2588(6) 0.3135(7) 0.110(4) Uani 1 1 d D . . . .
C67 C -0.4736(12) 0.3563(9) 0.2774(12) 0.130(4) Uani 0.5 1 d D U P D 1
C68 C -0.5721(14) 0.3714(11) 0.2759(12) 0.139(4) Uani 0.5 1 d G U P D 1
H68 H -0.593554 0.321075 0.305857 0.167 Uiso 0.5 1 calc R . P D 1
C69 C -0.6394(9) 0.4603(13) 0.2305(12) 0.142(5) Uani 0.5 1 d G U P D 1
H69 H -0.706765 0.470724 0.229492 0.171 Uiso 0.5 1 calc R . P D 1
C70 C -0.6081(12) 0.5340(10) 0.1867(11) 0.144(5) Uani 0.5 1 d G U P D 1
H70 H -0.654014 0.594797 0.155656 0.173 Uiso 0.5 1 calc R . P D 1
C71 C -0.5095(14) 0.5188(11) 0.1882(11) 0.142(4) Uani 0.5 1 d G U P D 1
H71 H -0.488052 0.569222 0.158184 0.170 Uiso 0.5 1 calc R . P D 1
C72 C -0.4422(9) 0.4300(14) 0.2335(12) 0.131(4) Uani 0.5 1 d G U P D 1
H72 H -0.374840 0.419574 0.234549 0.158 Uiso 0.5 1 calc R . P D 1
C67' C -0.4544(14) 0.3470(11) 0.2464(10) 0.131(4) Uani 0.5 1 d D U P D 2
C68' C -0.5549(14) 0.3734(12) 0.2400(11) 0.143(4) Uani 0.5 1 d G U P D 2
H68' H -0.586326 0.337369 0.279868 0.171 Uiso 0.5 1 calc R . P D 2
C69' C -0.6094(10) 0.4526(13) 0.1754(13) 0.148(4) Uani 0.5 1 d G U P D 2
H69' H -0.678046 0.470620 0.171030 0.177 Uiso 0.5 1 calc R . P D 2
C70' C -0.5633(14) 0.5053(11) 0.1171(10) 0.152(5) Uani 0.5 1 d G U P D 2
H70' H -0.600562 0.559446 0.072880 0.183 Uiso 0.5 1 calc R . P D 2
C71' C -0.4628(14) 0.4790(12) 0.1234(10) 0.148(5) Uani 0.5 1 d G U P D 2
H71' H -0.431358 0.515022 0.083568 0.178 Uiso 0.5 1 calc R . P D 2
C72' C -0.4083(10) 0.3998(13) 0.1881(12) 0.137(4) Uani 0.5 1 d G U P D 2
H72' H -0.339637 0.381771 0.192406 0.164 Uiso 0.5 1 calc R . P D 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
Y1 Y1 3.7969(16) 2_556 ?
Y1 Y2 3.8372(10) . ?
Y1 Y2 3.5349(12) 2_556 ?
Y1 O1 2.361(4) . ?
Y1 O3 2.414(4) . ?
Y1 O5 2.353(5) 2_556 ?
Y1 O7 2.308(5) . ?
Y1 O8 2.293(6) . ?
Y1 O11 2.322(4) . ?
Y1 O11 2.367(4) 2_556 ?
Y1 N1 2.514(6) . ?
Y2 O1 2.382(5) . ?
Y2 O3 2.353(5) 2_556 ?
Y2 O5 2.330(4) . ?
Y2 O9 2.311(4) . ?
Y2 O10 2.289(5) . ?
Y2 O11 2.312(4) . ?
Y2 N3 2.566(5) 2_556 ?
Y2 N5 2.520(6) . ?
O1 C8 1.351(9) . ?
O3 C22 1.348(8) . ?
O5 C36 1.335(8) . ?
O6 C39 1.352(9) . ?
O6 C42 1.354(11) . ?
O7 C49 1.270(8) . ?
O8 C51 1.247(9) . ?
O9 C64 1.276(8) . ?
O10 C66 1.280(10) . ?
O11 H11 1.0000 . ?
N1 C1 1.357(9) . ?
N1 C9 1.345(9) . ?
N3 C15 1.304(9) . ?
N3 C23 1.365(10) . ?
N4 C19 1.420(10) . ?
N4 C24 1.243(9) . ?
N4 C24' 1.240(10) . ?
N5 C29 1.314(9) . ?
N5 C37 1.380(8) . ?
N6 C33 1.405(9) . ?
N6 C38 1.223(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(12) . ?
C4 C5 1.425(12) . ?
C4 C9 1.405(10) . ?
C5 C6 1.393(13) . ?
C5 N2 1.440(9) . ?
C5 N2' 1.492(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(11) . ?
C8 C9 1.439(10) . ?
O2 C11 1.375(9) . ?
O2 C14 1.389(9) . ?
N2 C10 1.213(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.487(10) . ?
C11 C12 1.338(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.470(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.349(10) . ?
C14 H14 0.9500 . ?
O2' C11' 1.394(9) . ?
O2' C14' 1.394(9) . ?
N2' C10' 1.246(10) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.508(10) . ?
C11' C12' 1.344(10) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.472(10) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.350(10) . ?
C14' H14' 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.431(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.335(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(11) . ?
C18 C19 1.409(12) . ?
C18 C23 1.445(10) . ?
C19 C20 1.356(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(11) . ?
C22 C23 1.431(10) . ?
O4 C25 1.377(10) . ?
O4 C28 1.398(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.482(10) . ?
C25 C26 1.350(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.506(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.350(10) . ?
C28 H28 0.9500 . ?
O4' C25' 1.391(10) . ?
O4' C28' 1.406(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.487(10) . ?
C25' C26' 1.354(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.500(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.355(10) . ?
C28' H28' 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.376(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.353(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(10) . ?
C32 C33 1.436(10) . ?
C32 C37 1.399(9) . ?
C33 C34 1.382(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(9) . ?
C36 C37 1.436(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.433(11) . ?
C39 C40 1.321(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.290(13) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.400(11) . ?
C43 C48 1.392(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.359(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(10) . ?
C48 C49 1.490(10) . ?
C49 C50 1.380(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.402(11) . ?
C51 C52 1.510(8) . ?
C51 C52' 1.509(8) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C52' C53' 1.3900 . ?
C52' C57' 1.3900 . ?
C53' H53' 0.9500 . ?
C53' C54' 1.3900 . ?
C54' H54' 0.9500 . ?
C54' C55' 1.3900 . ?
C55' H55' 0.9500 . ?
C55' C56' 1.3900 . ?
C56' H56' 0.9500 . ?
C56' C57' 1.3900 . ?
C57' H57' 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.386(10) . ?
C58 C63 1.357(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(11) . ?
C63 C64 1.505(10) . ?
C64 C65 1.365(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(12) . ?
C66 C67 1.512(9) . ?
C66 C67' 1.512(9) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C67' C68' 1.3900 . ?
C67' C72' 1.3900 . ?
C68' H68' 0.9500 . ?
C68' C69' 1.3900 . ?
C69' H69' 0.9500 . ?
C69' C70' 1.3900 . ?
C70' H70' 0.9500 . ?
C70' C71' 1.3900 . ?
C71' H71' 0.9500 . ?
C71' C72' 1.3900 . ?
C72' H72' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y1 Y1 Y2 55.16(2) 2_556 . ?
Y2 Y1 Y1 63.00(3) 2_556 2_556 ?
Y2 Y1 Y2 118.16(2) 2_556 . ?
O1 Y1 Y1 86.23(12) . 2_556 ?
O1 Y1 Y2 143.66(13) . 2_556 ?
O1 Y1 Y2 36.19(12) . . ?
O1 Y1 O3 143.37(16) . . ?
O1 Y1 O11 103.32(16) . 2_556 ?
O1 Y1 N1 66.34(17) . . ?
O3 Y1 Y1 101.40(12) . 2_556 ?
O3 Y1 Y2 152.33(12) . . ?
O3 Y1 Y2 41.49(12) . 2_556 ?
O3 Y1 N1 77.06(17) . . ?
O5 Y1 Y1 70.56(11) 2_556 2_556 ?
O5 Y1 Y2 111.62(10) 2_556 . ?
O5 Y1 Y2 40.76(11) 2_556 2_556 ?
O5 Y1 O1 147.05(15) 2_556 . ?
O5 Y1 O3 66.62(15) 2_556 . ?
O5 Y1 O11 71.13(15) 2_556 2_556 ?
O5 Y1 N1 138.43(18) 2_556 . ?
O7 Y1 Y1 114.63(12) . 2_556 ?
O7 Y1 Y2 120.31(12) . 2_556 ?
O7 Y1 Y2 86.98(11) . . ?
O7 Y1 O1 88.92(17) . . ?
O7 Y1 O3 118.66(15) . . ?
O7 Y1 O5 80.40(17) . 2_556 ?
O7 Y1 O11 81.57(15) . . ?
O7 Y1 O11 144.33(16) . 2_556 ?
O7 Y1 N1 137.1(2) . . ?
O8 Y1 Y1 168.95(13) . 2_556 ?
O8 Y1 Y2 123.75(12) . 2_556 ?
O8 Y1 Y2 117.35(12) . . ?
O8 Y1 O1 84.19(17) . . ?
O8 Y1 O3 83.23(16) . . ?
O8 Y1 O5 120.42(17) . 2_556 ?
O8 Y1 O7 70.74(18) . . ?
O8 Y1 O11 142.37(16) . . ?
O8 Y1 O11 142.89(16) . 2_556 ?
O8 Y1 N1 72.30(19) . . ?
O11 Y1 Y1 35.53(9) 2_556 2_556 ?
O11 Y1 Y1 36.32(10) . 2_556 ?
O11 Y1 Y2 34.01(10) . . ?
O11 Y1 Y2 40.35(9) 2_556 2_556 ?
O11 Y1 Y2 91.97(11) . 2_556 ?
O11 Y1 Y2 84.08(9) 2_556 . ?
O11 Y1 O1 69.98(15) . . ?
O11 Y1 O3 133.44(16) . . ?
O11 Y1 O3 69.05(15) 2_556 . ?
O11 Y1 O5 77.62(14) . 2_556 ?
O11 Y1 O11 71.86(15) . 2_556 ?
O11 Y1 N1 117.86(16) . . ?
O11 Y1 N1 77.65(18) 2_556 . ?
N1 Y1 Y1 98.77(14) . 2_556 ?
N1 Y1 Y2 91.23(12) . . ?
N1 Y1 Y2 98.07(15) . 2_556 ?
Y1 Y2 Y1 61.84(2) 2_556 . ?
O1 Y2 Y1 35.83(11) . . ?
O1 Y2 Y1 92.20(12) . 2_556 ?
O1 Y2 N3 156.34(19) . 2_556 ?
O1 Y2 N5 80.07(17) . . ?
O3 Y2 Y1 42.82(10) 2_556 2_556 ?
O3 Y2 Y1 101.52(10) 2_556 . ?
O3 Y2 O1 134.84(15) 2_556 . ?
O3 Y2 N3 66.28(19) 2_556 2_556 ?
O3 Y2 N5 112.59(19) 2_556 . ?
O5 Y2 Y1 41.23(11) . 2_556 ?
O5 Y2 Y1 69.89(10) . . ?
O5 Y2 O1 79.49(16) . . ?
O5 Y2 O3 67.99(16) . 2_556 ?
O5 Y2 N3 105.67(18) . 2_556 ?
O5 Y2 N5 67.08(18) . . ?
O9 Y2 Y1 91.96(11) . . ?
O9 Y2 Y1 99.48(13) . 2_556 ?
O9 Y2 O1 106.31(16) . . ?
O9 Y2 O3 82.84(17) . 2_556 ?
O9 Y2 O5 140.69(17) . . ?
O9 Y2 O11 73.43(15) . . ?
O9 Y2 N3 84.55(16) . 2_556 ?
O9 Y2 N5 151.77(19) . . ?
O10 Y2 Y1 172.25(14) . 2_556 ?
O10 Y2 Y1 113.58(15) . . ?
O10 Y2 O1 85.83(19) . . ?
O10 Y2 O3 138.01(18) . 2_556 ?
O10 Y2 O5 145.00(18) . . ?
O10 Y2 O9 73.97(18) . . ?
O10 Y2 O11 131.13(18) . . ?
O10 Y2 N3 76.9(2) . 2_556 ?
O10 Y2 N5 79.2(2) . . ?
O11 Y2 Y1 34.18(10) . . ?
O11 Y2 Y1 41.51(11) . 2_556 ?
O11 Y2 O1 69.80(15) . . ?
O11 Y2 O3 71.03(15) . 2_556 ?
O11 Y2 O5 72.50(14) . . ?
O11 Y2 N3 133.86(19) . 2_556 ?
O11 Y2 N5 133.03(16) . . ?
N3 Y2 Y1 106.95(17) 2_556 2_556 ?
N3 Y2 Y1 167.61(16) 2_556 . ?
N5 Y2 Y1 106.94(11) . . ?
N5 Y2 Y1 107.84(15) . 2_556 ?
N5 Y2 N3 80.88(17) . 2_556 ?
Y1 O1 Y2 108.0(2) . . ?
C8 O1 Y1 116.5(4) . . ?
C8 O1 Y2 129.1(4) . . ?
Y2 O3 Y1 95.70(15) 2_556 . ?
C22 O3 Y1 137.4(5) . . ?
C22 O3 Y2 123.6(4) . 2_556 ?
Y2 O5 Y1 98.01(16) . 2_556 ?
C36 O5 Y1 141.0(4) . 2_556 ?
C36 O5 Y2 119.5(4) . . ?
C39 O6 C42 105.8(8) . . ?
C49 O7 Y1 135.7(4) . . ?
C51 O8 Y1 137.6(5) . . ?
C64 O9 Y2 136.2(5) . . ?
C66 O10 Y2 133.5(6) . . ?
Y1 O11 Y1 108.14(15) . 2_556 ?
Y1 O11 H11 112.6 2_556 . ?
Y1 O11 H11 112.6 . . ?
Y2 O11 Y1 98.14(15) . 2_556 ?
Y2 O11 Y1 111.81(17) . . ?
Y2 O11 H11 112.6 . . ?
C1 N1 Y1 126.4(5) . . ?
C9 N1 Y1 114.7(5) . . ?
C9 N1 C1 116.9(6) . . ?
C15 N3 Y2 127.0(6) . 2_556 ?
C15 N3 C23 118.4(6) . . ?
C23 N3 Y2 114.5(4) . 2_556 ?
C24 N4 C19 114.9(9) . . ?
C24' N4 C19 122.0(11) . . ?
C29 N5 Y2 128.3(5) . . ?
C29 N5 C37 116.7(6) . . ?
C37 N5 Y2 113.0(4) . . ?
C38 N6 C33 123.2(7) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(7) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.4(8) . . ?
C3 C4 C9 117.3(8) . . ?
C9 C4 C5 120.3(8) . . ?
C4 C5 N2 118.0(11) . . ?
C4 C5 N2' 114.1(11) . . ?
C6 C5 C4 116.1(7) . . ?
C6 C5 N2 125.2(12) . . ?
C6 C5 N2' 128.1(10) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.7(8) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(8) . . ?
C8 C7 H7 119.5 . . ?
O1 C8 C7 123.7(7) . . ?
O1 C8 C9 118.9(7) . . ?
C7 C8 C9 117.4(8) . . ?
N1 C9 C4 123.4(7) . . ?
N1 C9 C8 115.3(7) . . ?
C4 C9 C8 121.3(7) . . ?
C11 O2 C14 102.1(8) . . ?
C10 N2 C5 128.8(15) . . ?
N2 C10 H10 115.6 . . ?
N2 C10 C11 128.7(17) . . ?
C11 C10 H10 115.6 . . ?
O2 C11 C10 105.9(15) . . ?
C12 C11 O2 110.1(9) . . ?
C12 C11 C10 132.9(15) . . ?
C11 C12 H12 124.9 . . ?
C11 C12 C13 110.2(8) . . ?
C13 C12 H12 124.9 . . ?
C12 C13 H13 130.4 . . ?
C14 C13 C12 99.2(8) . . ?
C14 C13 H13 130.4 . . ?
O2 C14 H14 121.9 . . ?
C13 C14 O2 116.2(9) . . ?
C13 C14 H14 121.9 . . ?
C14' O2' C11' 103.8(14) . . ?
C10' N2' C5 111.7(14) . . ?
N2' C10' H10' 129.2 . . ?
N2' C10' C11' 101.7(15) . . ?
C11' C10' H10' 129.2 . . ?
O2' C11' C10' 140.4(16) . . ?
C12' C11' O2' 115.8(15) . . ?
C12' C11' C10' 103.8(14) . . ?
C11' C12' H12' 129.6 . . ?
C11' C12' C13' 100.9(17) . . ?
C13' C12' H12' 129.6 . . ?
C12' C13' H13' 124.9 . . ?
C14' C13' C12' 110.2(19) . . ?
C14' C13' H13' 124.9 . . ?
O2' C14' H14' 125.4 . . ?
C13' C14' O2' 109.3(17) . . ?
C13' C14' H14' 125.4 . . ?
N3 C15 H15 118.5 . . ?
N3 C15 C16 122.9(9) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(8) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.6(8) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 125.0(8) . . ?
C17 C18 C23 115.2(9) . . ?
C19 C18 C23 119.8(7) . . ?
C18 C19 N4 115.3(8) . . ?
C20 C19 N4 125.6(9) . . ?
C20 C19 C18 119.1(7) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(9) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 119.9 . . ?
O3 C22 C21 123.7(7) . . ?
O3 C22 C23 117.0(7) . . ?
C21 C22 C23 119.3(7) . . ?
N3 C23 C18 122.5(7) . . ?
N3 C23 C22 118.5(6) . . ?
C22 C23 C18 118.9(8) . . ?
C25 O4 C28 114.7(17) . . ?
N4 C24 H24 118.0 . . ?
N4 C24 C25 123.9(14) . . ?
C25 C24 H24 118.0 . . ?
O4 C25 C24 119.1(15) . . ?
C26 C25 O4 109.2(14) . . ?
C26 C25 C24 131.6(15) . . ?
C25 C26 H26 129.4 . . ?
C25 C26 C27 101.2(16) . . ?
C27 C26 H26 129.4 . . ?
C26 C27 H27 122.7 . . ?
C28 C27 C26 114.7(19) . . ?
C28 C27 H27 122.7 . . ?
O4 C28 H28 130.0 . . ?
C27 C28 O4 100.0(19) . . ?
C27 C28 H28 130.0 . . ?
C25' O4' C28' 104.4(13) . . ?
N4 C24' H24' 118.8 . . ?
N4 C24' C25' 122.4(17) . . ?
C25' C24' H24' 118.8 . . ?
O4' C25' C24' 118.2(19) . . ?
C26' C25' O4' 108.8(17) . . ?
C26' C25' C24' 118(2) . . ?
C25' C26' H26' 131.4 . . ?
C25' C26' C27' 97.2(9) . . ?
C27' C26' H26' 131.4 . . ?
C26' C27' H27' 124.0 . . ?
C28' C27' C26' 111.9(11) . . ?
C28' C27' H27' 124.0 . . ?
O4' C28' H28' 128.6 . . ?
C27' C28' O4' 102.8(10) . . ?
C27' C28' H28' 128.6 . . ?
N5 C29 H29 117.9 . . ?
N5 C29 C30 124.2(7) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(7) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 122.7(7) . . ?
C37 C32 C31 118.1(6) . . ?
C37 C32 C33 119.2(7) . . ?
N6 C33 C32 115.9(7) . . ?
C34 C33 N6 126.2(6) . . ?
C34 C33 C32 117.9(6) . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.0(7) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(7) . . ?
C36 C35 H35 119.6 . . ?
O5 C36 C35 124.0(7) . . ?
O5 C36 C37 118.7(6) . . ?
C35 C36 C37 117.4(6) . . ?
N5 C37 C32 122.2(6) . . ?
N5 C37 C36 116.1(6) . . ?
C32 C37 C36 121.6(6) . . ?
N6 C38 H38 118.3 . . ?
N6 C38 C39 123.4(8) . . ?
C39 C38 H38 118.3 . . ?
O6 C39 C38 117.4(8) . . ?
C40 C39 O6 108.3(7) . . ?
C40 C39 C38 134.3(8) . . ?
C39 C40 H40 125.6 . . ?
C39 C40 C41 108.8(8) . . ?
C41 C40 H40 125.6 . . ?
C40 C41 H41 127.6 . . ?
C42 C41 C40 104.8(9) . . ?
C42 C41 H41 127.6 . . ?
O6 C42 H42 123.8 . . ?
C41 C42 O6 112.4(9) . . ?
C41 C42 H42 123.8 . . ?
C44 C43 H43 120.0 . . ?
C48 C43 H43 120.0 . . ?
C48 C43 C44 120.0(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(8) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(8) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 118.5(7) . . ?
C43 C48 C49 118.6(6) . . ?
C47 C48 C49 122.9(7) . . ?
O7 C49 C48 116.0(7) . . ?
O7 C49 C50 123.9(7) . . ?
C50 C49 C48 120.1(7) . . ?
C49 C50 H50 118.6 . . ?
C49 C50 C51 122.8(7) . . ?
C51 C50 H50 118.6 . . ?
O8 C51 C50 123.2(6) . . ?
O8 C51 C52 109.3(9) . . ?
O8 C51 C52' 120.9(10) . . ?
C50 C51 C52 127.1(10) . . ?
C50 C51 C52' 115.6(10) . . ?
C53 C52 C51 119.0(11) . . ?
C53 C52 C57 120.0 . . ?
C57 C52 C51 120.5(11) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C52 C57 H57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C53' C52' C51 125.2(11) . . ?
C53' C52' C57' 120.0 . . ?
C57' C52' C51 114.6(11) . . ?
C52' C53' H53' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C54' C53' H53' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C53' C54' C55' 120.0 . . ?
C55' C54' H54' 120.0 . . ?
C54' C55' H55' 120.0 . . ?
C56' C55' C54' 120.0 . . ?
C56' C55' H55' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C55' C56' C57' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C52' C57' H57' 120.0 . . ?
C56' C57' C52' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C59 C58 H58 119.2 . . ?
C63 C58 H58 119.2 . . ?
C63 C58 C59 121.6(8) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(9) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(8) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.3(8) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 C62 118.8(8) . . ?
C58 C63 C64 120.2(7) . . ?
C62 C63 C64 121.1(8) . . ?
O9 C64 C63 115.6(7) . . ?
O9 C64 C65 122.5(7) . . ?
C65 C64 C63 121.6(7) . . ?
C64 C65 H65 116.6 . . ?
C64 C65 C66 126.8(8) . . ?
C66 C65 H65 116.6 . . ?
O10 C66 C65 124.1(7) . . ?
O10 C66 C67 115.7(11) . . ?
O10 C66 C67' 115.3(11) . . ?
C65 C66 C67 118.5(11) . . ?
C65 C66 C67' 120.0(11) . . ?
C68 C67 C66 124.7(14) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 C66 114.7(14) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C68' C67' C66 121.5(14) . . ?
C68' C67' C72' 120.0 . . ?
C72' C67' C66 118.5(14) . . ?
C67' C68' H68' 120.0 . . ?
C69' C68' C67' 120.0 . . ?
C69' C68' H68' 120.0 . . ?
C68' C69' H69' 120.0 . . ?
C68' C69' C70' 120.0 . . ?
C70' C69' H69' 120.0 . . ?
C69' C70' H70' 120.0 . . ?
C69' C70' C71' 120.0 . . ?
C71' C70' H70' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C72' C71' C70' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C67' C72' H72' 120.0 . . ?
C71' C72' C67' 120.0 . . ?
C71' C72' H72' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C8 C7 154.2(7) . . . . ?
Y1 O1 C8 C9 -27.8(8) . . . . ?
Y1 O3 C22 C21 31.8(10) . . . . ?
Y1 O3 C22 C23 -151.0(5) . . . . ?
Y1 O5 C36 C35 1.3(11) 2_556 . . . ?
Y1 O5 C36 C37 -177.2(4) 2_556 . . . ?
Y1 O7 C49 C48 163.0(5) . . . . ?
Y1 O7 C49 C50 -18.9(11) . . . . ?
Y1 O8 C51 C50 16.5(11) . . . . ?
Y1 O8 C51 C52 -169.5(8) . . . . ?
Y1 O8 C51 C52' -157.8(9) . . . . ?
Y1 N1 C1 C2 163.4(6) . . . . ?
Y1 N1 C9 C4 -163.9(6) . . . . ?
Y1 N1 C9 C8 15.8(8) . . . . ?
Y2 O1 C8 C7 -57.6(10) . . . . ?
Y2 O1 C8 C9 120.4(6) . . . . ?
Y2 O3 C22 C21 -174.2(5) 2_556 . . . ?
Y2 O3 C22 C23 3.1(8) 2_556 . . . ?
Y2 O5 C36 C35 -160.8(5) . . . . ?
Y2 O5 C36 C37 20.6(7) . . . . ?
Y2 O9 C64 C63 -175.3(4) . . . . ?
Y2 O9 C64 C65 -0.6(13) . . . . ?
Y2 O10 C66 C65 -22.3(18) . . . . ?
Y2 O10 C66 C67 142.5(10) . . . . ?
Y2 O10 C66 C67' 166.6(10) . . . . ?
Y2 N3 C15 C16 -179.1(5) 2_556 . . . ?
Y2 N3 C23 C18 -179.9(5) 2_556 . . . ?
Y2 N3 C23 C22 0.0(8) 2_556 . . . ?
Y2 N5 C29 C30 -161.7(7) . . . . ?
Y2 N5 C37 C32 162.7(5) . . . . ?
Y2 N5 C37 C36 -16.0(7) . . . . ?
O1 C8 C9 N1 6.8(10) . . . . ?
O1 C8 C9 C4 -173.5(7) . . . . ?
O3 C22 C23 N3 -1.9(9) . . . . ?
O3 C22 C23 C18 178.1(6) . . . . ?
O5 C36 C37 N5 -1.4(9) . . . . ?
O5 C36 C37 C32 179.9(6) . . . . ?
O6 C39 C40 C41 1.6(11) . . . . ?
O7 C49 C50 C51 -3.9(12) . . . . ?
O8 C51 C52 C53 161.0(9) . . . . ?
O8 C51 C52 C57 -10.9(12) . . . . ?
O8 C51 C52' C53' 142.1(10) . . . . ?
O8 C51 C52' C57' -33.1(13) . . . . ?
O9 C64 C65 C66 4.9(17) . . . . ?
O10 C66 C67 C68 -156.2(11) . . . . ?
O10 C66 C67 C72 32.4(16) . . . . ?
O10 C66 C67' C68' -152.4(11) . . . . ?
O10 C66 C67' C72' 30.1(17) . . . . ?
N1 C1 C2 C3 -1.1(13) . . . . ?
N3 C15 C16 C17 -0.3(12) . . . . ?
N4 C19 C20 C21 180.0(8) . . . . ?
N4 C24 C25 O4 -5(3) . . . . ?
N4 C24 C25 C26 172(2) . . . . ?
N4 C24' C25' O4' -23(4) . . . . ?
N4 C24' C25' C26' -157(3) . . . . ?
N5 C29 C30 C31 0.2(14) . . . . ?
N6 C33 C34 C35 -178.6(7) . . . . ?
N6 C38 C39 O6 -179.8(10) . . . . ?
N6 C38 C39 C40 1.0(18) . . . . ?
C1 N1 C9 C4 1.2(10) . . . . ?
C1 N1 C9 C8 -179.1(7) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C2 C3 C4 C5 -178.7(8) . . . . ?
C2 C3 C4 C9 1.0(12) . . . . ?
C3 C4 C5 C6 178.6(9) . . . . ?
C3 C4 C5 N2 7.5(15) . . . . ?
C3 C4 C5 N2' -14.9(13) . . . . ?
C3 C4 C9 N1 -1.9(11) . . . . ?
C3 C4 C9 C8 178.4(7) . . . . ?
C4 C5 C6 C7 1.4(15) . . . . ?
C4 C5 N2 C10 -144(2) . . . . ?
C4 C5 N2' C10' 155.9(14) . . . . ?
C5 C4 C9 N1 177.8(7) . . . . ?
C5 C4 C9 C8 -1.9(12) . . . . ?
C5 C6 C7 C8 1.4(16) . . . . ?
C5 N2 C10 C11 -162(2) . . . . ?
C5 N2' C10' C11' -179.3(13) . . . . ?
C6 C5 N2 C10 46(3) . . . . ?
C6 C5 N2' C10' -40(2) . . . . ?
C6 C7 C8 O1 173.7(8) . . . . ?
C6 C7 C8 C9 -4.3(13) . . . . ?
C7 C8 C9 N1 -175.1(7) . . . . ?
C7 C8 C9 C4 4.6(11) . . . . ?
C9 N1 C1 C2 0.3(11) . . . . ?
C9 C4 C5 C6 -1.0(13) . . . . ?
C9 C4 C5 N2 -172.1(11) . . . . ?
C9 C4 C5 N2' 165.5(10) . . . . ?
O2 C11 C12 C13 7(3) . . . . ?
N2 C5 C6 C7 171.7(12) . . . . ?
N2 C10 C11 O2 -60(3) . . . . ?
N2 C10 C11 C12 161(3) . . . . ?
C10 C11 C12 C13 144(2) . . . . ?
C11 O2 C14 C13 16(3) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C12 C13 C14 O2 -11(3) . . . . ?
C14 O2 C11 C10 -161.8(16) . . . . ?
C14 O2 C11 C12 -13(2) . . . . ?
O2' C11' C12' C13' 2(2) . . . . ?
N2' C5 C6 C7 -163.0(12) . . . . ?
N2' C10' C11' O2' -5(3) . . . . ?
N2' C10' C11' C12' 173.3(17) . . . . ?
C10' C11' C12' C13' -177.1(16) . . . . ?
C11' O2' C14' C13' 0(2) . . . . ?
C11' C12' C13' C14' -1(2) . . . . ?
C12' C13' C14' O2' 1(2) . . . . ?
C14' O2' C11' C10' 177(2) . . . . ?
C14' O2' C11' C12' -2(2) . . . . ?
C15 N3 C23 C18 1.7(10) . . . . ?
C15 N3 C23 C22 -178.4(6) . . . . ?
C15 C16 C17 C18 0.8(13) . . . . ?
C16 C17 C18 C19 177.9(8) . . . . ?
C16 C17 C18 C23 -0.1(12) . . . . ?
C17 C18 C19 N4 2.8(12) . . . . ?
C17 C18 C19 C20 -175.5(8) . . . . ?
C17 C18 C23 N3 -1.2(10) . . . . ?
C17 C18 C23 C22 178.9(6) . . . . ?
C18 C19 C20 C21 -1.9(12) . . . . ?
C19 N4 C24 C25 173.6(16) . . . . ?
C19 N4 C24' C25' -163.4(19) . . . . ?
C19 C18 C23 N3 -179.3(7) . . . . ?
C19 C18 C23 C22 0.8(10) . . . . ?
C19 C20 C21 C22 -1.9(12) . . . . ?
C20 C21 C22 O3 -177.7(6) . . . . ?
C20 C21 C22 C23 5.1(11) . . . . ?
C21 C22 C23 N3 175.5(7) . . . . ?
C21 C22 C23 C18 -4.5(10) . . . . ?
C23 N3 C15 C16 -0.9(10) . . . . ?
C23 C18 C19 N4 -179.3(6) . . . . ?
C23 C18 C19 C20 2.4(11) . . . . ?
O4 C25 C26 C27 4(3) . . . . ?
C24 N4 C19 C18 145.3(12) . . . . ?
C24 N4 C19 C20 -36.5(16) . . . . ?
C24 C25 C26 C27 -173(2) . . . . ?
C25 O4 C28 C27 -1(3) . . . . ?
C25 C26 C27 C28 -4(3) . . . . ?
C26 C27 C28 O4 3(3) . . . . ?
C28 O4 C25 C24 175.1(19) . . . . ?
C28 O4 C25 C26 -2(3) . . . . ?
O4' C25' C26' C27' 34(3) . . . . ?
C24' N4 C19 C18 -172.8(14) . . . . ?
C24' N4 C19 C20 5.4(18) . . . . ?
C24' C25' C26' C27' 172(2) . . . . ?
C25' O4' C28' C27' 27(4) . . . . ?
C25' C26' C27' C28' -17(4) . . . . ?
C26' C27' C28' O4' -6(5) . . . . ?
C28' O4' C25' C24' -179(3) . . . . ?
C28' O4' C25' C26' -41(3) . . . . ?
C29 N5 C37 C32 -2.6(10) . . . . ?
C29 N5 C37 C36 178.7(7) . . . . ?
C29 C30 C31 C32 0.3(13) . . . . ?
C30 C31 C32 C33 179.9(8) . . . . ?
C30 C31 C32 C37 -1.9(11) . . . . ?
C31 C32 C33 N6 -3.1(10) . . . . ?
C31 C32 C33 C34 176.9(7) . . . . ?
C31 C32 C37 N5 3.1(10) . . . . ?
C31 C32 C37 C36 -178.3(6) . . . . ?
C32 C33 C34 C35 1.4(11) . . . . ?
C33 N6 C38 C39 -179.1(8) . . . . ?
C33 C32 C37 N5 -178.6(6) . . . . ?
C33 C32 C37 C36 0.0(10) . . . . ?
C33 C34 C35 C36 0.0(11) . . . . ?
C34 C35 C36 O5 -179.9(6) . . . . ?
C34 C35 C36 C37 -1.3(10) . . . . ?
C35 C36 C37 N5 180.0(6) . . . . ?
C35 C36 C37 C32 1.3(10) . . . . ?
C37 N5 C29 C30 0.9(12) . . . . ?
C37 C32 C33 N6 178.6(6) . . . . ?
C37 C32 C33 C34 -1.4(10) . . . . ?
C38 N6 C33 C32 -169.2(8) . . . . ?
C38 N6 C33 C34 10.7(12) . . . . ?
C38 C39 C40 C41 -179.1(11) . . . . ?
C39 O6 C42 C41 0.5(16) . . . . ?
C39 C40 C41 C42 -1.3(12) . . . . ?
C40 C41 C42 O6 0.5(15) . . . . ?
C42 O6 C39 C38 179.3(10) . . . . ?
C42 O6 C39 C40 -1.3(13) . . . . ?
C43 C44 C45 C46 2.2(14) . . . . ?
C43 C48 C49 O7 32.7(10) . . . . ?
C43 C48 C49 C50 -145.6(8) . . . . ?
C44 C43 C48 C47 1.4(12) . . . . ?
C44 C43 C48 C49 -179.9(7) . . . . ?
C44 C45 C46 C47 -2.8(14) . . . . ?
C45 C46 C47 C48 2.7(14) . . . . ?
C46 C47 C48 C43 -1.9(13) . . . . ?
C46 C47 C48 C49 179.4(8) . . . . ?
C47 C48 C49 O7 -148.7(7) . . . . ?
C47 C48 C49 C50 33.1(11) . . . . ?
C48 C43 C44 C45 -1.5(13) . . . . ?
C48 C49 C50 C51 174.2(7) . . . . ?
C49 C50 C51 O8 5.4(12) . . . . ?
C49 C50 C51 C52 -167.6(10) . . . . ?
C49 C50 C51 C52' 179.9(10) . . . . ?
C50 C51 C52 C53 -25.3(16) . . . . ?
C50 C51 C52 C57 162.8(9) . . . . ?
C50 C51 C52' C53' -32.6(15) . . . . ?
C50 C51 C52' C57' 152.3(8) . . . . ?
C51 C52 C53 C54 -172.0(14) . . . . ?
C51 C52 C57 C56 171.9(14) . . . . ?
C51 C52' C53' C54' -174.9(16) . . . . ?
C51 C52' C57' C56' 175.4(14) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C52' C53' C54' C55' 0.0 . . . . ?
C53' C52' C57' C56' 0.0 . . . . ?
C53' C54' C55' C56' 0.0 . . . . ?
C54' C55' C56' C57' 0.0 . . . . ?
C55' C56' C57' C52' 0.0 . . . . ?
C57' C52' C53' C54' 0.0 . . . . ?
C58 C59 C60 C61 2.2(12) . . . . ?
C58 C63 C64 O9 -6.0(11) . . . . ?
C58 C63 C64 C65 179.4(9) . . . . ?
C59 C58 C63 C62 -3.0(12) . . . . ?
C59 C58 C63 C64 177.8(7) . . . . ?
C59 C60 C61 C62 -3.7(13) . . . . ?
C60 C61 C62 C63 1.9(13) . . . . ?
C61 C62 C63 C58 1.5(12) . . . . ?
C61 C62 C63 C64 -179.3(8) . . . . ?
C62 C63 C64 O9 174.9(7) . . . . ?
C62 C63 C64 C65 0.2(12) . . . . ?
C63 C58 C59 C60 1.2(12) . . . . ?
C63 C64 C65 C66 179.2(10) . . . . ?
C64 C65 C66 O10 6(2) . . . . ?
C64 C65 C66 C67 -158.0(12) . . . . ?
C64 C65 C66 C67' 177.1(13) . . . . ?
C65 C66 C67 C68 9.5(19) . . . . ?
C65 C66 C67 C72 -161.9(11) . . . . ?
C65 C66 C67' C68' 36.1(18) . . . . ?
C65 C66 C67' C72' -141.3(12) . . . . ?
C66 C67 C68 C69 -171.0(17) . . . . ?
C66 C67 C72 C71 171.8(15) . . . . ?
C66 C67' C68' C69' -177.4(17) . . . . ?
C66 C67' C72' C71' 177.5(16) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C67' C68' C69' C70' 0.0 . . . . ?
C68' C67' C72' C71' 0.0 . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C67' 0.0 . . . . ?
C72' C67' C68' C69' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
