# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1062450'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H41 Dy N2 O6'
_chemical_formula_sum            'C55 H41 Dy N2 O6'
_chemical_formula_weight         988.40

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.3650(5)
_cell_length_b                   22.5332(7)
_cell_length_c                   16.1797(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.799(5)
_cell_angle_gamma                90.00
_cell_volume                     4584.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8362
_cell_measurement_theta_min      3.0517
_cell_measurement_theta_max      29.6146

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18571
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8052
_reflns_number_gt                6699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
omit -2 50
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0254P)²+1.5533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8052
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.0860(3) 0.53198(17) 0.7972(2) 0.0632(10) Uani 1 1 d . . .
H1 H 0.0545 0.5421 0.7383 0.076 Uiso 1 1 calc R . .
C2 C 0.0279(3) 0.50103(19) 0.8380(3) 0.0794(12) Uani 1 1 d . . .
H2 H -0.0421 0.4904 0.8071 0.095 Uiso 1 1 calc R . .
C3 C 0.0731(4) 0.4859(2) 0.9243(3) 0.0916(14) Uani 1 1 d . . .
H3 H 0.0346 0.4641 0.9521 0.110 Uiso 1 1 calc R . .
C4 C 0.1749(4) 0.5028(3) 0.9698(3) 0.1125(19) Uani 1 1 d . . .
H4 H 0.2051 0.4933 1.0291 0.135 Uiso 1 1 calc R . .
C5 C 0.2332(3) 0.5339(2) 0.9285(2) 0.0891(15) Uani 1 1 d . . .
H5 H 0.3026 0.5451 0.9602 0.107 Uiso 1 1 calc R . .
C6 C 0.1903(3) 0.54866(15) 0.8407(2) 0.0497(8) Uani 1 1 d . . .
C7 C 0.2479(2) 0.58203(13) 0.79078(19) 0.0424(7) Uani 1 1 d . . .
C8 C 0.3561(2) 0.59571(15) 0.82933(19) 0.0476(8) Uani 1 1 d . . .
H8 H 0.3892 0.5861 0.8882 0.057 Uiso 1 1 calc R . .
C9 C 0.4174(2) 0.62259(13) 0.78556(19) 0.0419(7) Uani 1 1 d . . .
C10 C 0.5304(2) 0.63995(15) 0.8342(2) 0.0475(8) Uani 1 1 d . . .
C11 C 0.5901(3) 0.6159(2) 0.9146(2) 0.0732(12) Uani 1 1 d . . .
H11 H 0.5619 0.5857 0.9392 0.088 Uiso 1 1 calc R . .
C12 C 0.6923(3) 0.6370(3) 0.9587(3) 0.1007(17) Uani 1 1 d . . .
H12 H 0.7320 0.6212 1.0130 0.121 Uiso 1 1 calc R . .
C13 C 0.7342(4) 0.6807(3) 0.9225(4) 0.1049(19) Uani 1 1 d . . .
H13 H 0.8020 0.6950 0.9528 0.126 Uiso 1 1 calc R . .
C14 C 0.6787(3) 0.7036(2) 0.8430(3) 0.0837(14) Uani 1 1 d . . .
H14 H 0.7090 0.7326 0.8179 0.100 Uiso 1 1 calc R . .
C15 C 0.5759(3) 0.68370(17) 0.7989(2) 0.0604(9) Uani 1 1 d . . .
H15 H 0.5372 0.7001 0.7448 0.072 Uiso 1 1 calc R . .
C16 C -0.1676(2) 0.63513(16) 0.4451(2) 0.0523(8) Uani 1 1 d . . .
H16 H -0.1298 0.6667 0.4783 0.063 Uiso 1 1 calc R . .
C17 C -0.2772(3) 0.63783(17) 0.4107(3) 0.0612(10) Uani 1 1 d . . .
H17 H -0.3125 0.6714 0.4200 0.073 Uiso 1 1 calc R . .
C18 C -0.3340(3) 0.59135(18) 0.3629(2) 0.0640(10) Uani 1 1 d . . .
H18 H -0.4078 0.5932 0.3401 0.077 Uiso 1 1 calc R . .
C19 C -0.2819(3) 0.54192(17) 0.3486(2) 0.0571(9) Uani 1 1 d . . .
H19 H -0.3206 0.5103 0.3162 0.069 Uiso 1 1 calc R . .
C20 C -0.1717(2) 0.53915(14) 0.38235(19) 0.0447(7) Uani 1 1 d . . .
H20 H -0.1368 0.5056 0.3725 0.054 Uiso 1 1 calc R . .
C21 C -0.1132(2) 0.58596(14) 0.43063(18) 0.0386(7) Uani 1 1 d . . .
C22 C 0.0066(2) 0.58606(13) 0.46767(18) 0.0379(7) Uani 1 1 d . . .
C23 C 0.0648(2) 0.55002(14) 0.43100(19) 0.0446(8) Uani 1 1 d . . .
H23 H 0.0273 0.5265 0.3833 0.053 Uiso 1 1 calc R . .
C24 C 0.1755(2) 0.54664(13) 0.46087(18) 0.0389(7) Uani 1 1 d . . .
C25 C 0.2291(2) 0.50510(14) 0.41707(19) 0.0442(7) Uani 1 1 d . . .
C26 C 0.1809(3) 0.45444(17) 0.3739(2) 0.0630(10) Uani 1 1 d . . .
H26 H 0.1131 0.4445 0.3734 0.076 Uiso 1 1 calc R . .
C27 C 0.2312(4) 0.4181(2) 0.3314(3) 0.0820(13) Uani 1 1 d . . .
H27 H 0.1976 0.3841 0.3026 0.098 Uiso 1 1 calc R . .
C28 C 0.3311(4) 0.4326(2) 0.3317(3) 0.0831(14) Uani 1 1 d . . .
H28 H 0.3640 0.4091 0.3013 0.100 Uiso 1 1 calc R . .
C29 C 0.3820(3) 0.4810(2) 0.3764(3) 0.0841(13) Uani 1 1 d . . .
H29 H 0.4508 0.4896 0.3784 0.101 Uiso 1 1 calc R . .
C30 C 0.3315(3) 0.51757(18) 0.4190(2) 0.0657(10) Uani 1 1 d . . .
H30 H 0.3666 0.5508 0.4492 0.079 Uiso 1 1 calc R . .
C31 C -0.0948(3) 0.74815(19) 0.6483(2) 0.0672(10) Uani 1 1 d . . .
H31 H -0.0855 0.7120 0.6240 0.081 Uiso 1 1 calc R . .
C32 C -0.1915(3) 0.7610(2) 0.6574(3) 0.0818(13) Uani 1 1 d . . .
H32 H -0.2472 0.7340 0.6381 0.098 Uiso 1 1 calc R . .
C33 C -0.2052(4) 0.8137(3) 0.6948(3) 0.0889(14) Uani 1 1 d . . .
H33 H -0.2701 0.8222 0.7016 0.107 Uiso 1 1 calc R . .
C34 C -0.1236(4) 0.8536(2) 0.7221(3) 0.0938(15) Uani 1 1 d . . .
H34 H -0.1333 0.8894 0.7470 0.113 Uiso 1 1 calc R . .
C35 C -0.0263(4) 0.84084(18) 0.7128(3) 0.0786(12) Uani 1 1 d . . .
H35 H 0.0293 0.8679 0.7323 0.094 Uiso 1 1 calc R . .
C36 C -0.0116(3) 0.78806(16) 0.6748(2) 0.0565(9) Uani 1 1 d . . .
C37 C 0.0927(3) 0.77147(16) 0.6640(2) 0.0528(8) Uani 1 1 d . . .
C38 C 0.1678(3) 0.81475(16) 0.6658(2) 0.0617(9) Uani 1 1 d . . .
H38 H 0.1507 0.8542 0.6712 0.074 Uiso 1 1 calc R . .
C39 C 0.2671(3) 0.80192(16) 0.6599(2) 0.0545(9) Uani 1 1 d . . .
C40 C 0.3425(3) 0.85085(16) 0.6559(2) 0.0568(9) Uani 1 1 d . . .
C41 C 0.3349(3) 0.90844(18) 0.6827(3) 0.0751(11) Uani 1 1 d . . .
H41 H 0.2827 0.9183 0.7064 0.090 Uiso 1 1 calc R . .
C42 C 0.4048(4) 0.9515(2) 0.6743(3) 0.0892(14) Uani 1 1 d . . .
H42 H 0.3986 0.9902 0.6920 0.107 Uiso 1 1 calc R . .
C43 C 0.4820(4) 0.9381(2) 0.6408(3) 0.0873(15) Uani 1 1 d . . .
H43 H 0.5279 0.9675 0.6348 0.105 Uiso 1 1 calc R . .
C44 C 0.4921(3) 0.8813(2) 0.6157(3) 0.0834(13) Uani 1 1 d . . .
H44 H 0.5456 0.8719 0.5932 0.100 Uiso 1 1 calc R . .
C45 C 0.4231(3) 0.83770(18) 0.6236(3) 0.0700(11) Uani 1 1 d . . .
H45 H 0.4312 0.7990 0.6070 0.084 Uiso 1 1 calc R . .
C46 C 0.0449(2) 0.75002(16) 0.4512(2) 0.0550(9) Uani 1 1 d . . .
H46 H 0.0023 0.7368 0.4825 0.066 Uiso 1 1 calc R . .
C47 C 0.0042(3) 0.79235(17) 0.3870(2) 0.0631(10) Uani 1 1 d . . .
H47 H -0.0643 0.8069 0.3751 0.076 Uiso 1 1 calc R . .
C48 C 0.0664(3) 0.81245(18) 0.3413(2) 0.0682(11) Uani 1 1 d . . .
H48 H 0.0410 0.8410 0.2978 0.082 Uiso 1 1 calc R . .
C49 C 0.1667(3) 0.78982(16) 0.3607(2) 0.0587(9) Uani 1 1 d . . .
H49 H 0.2104 0.8032 0.3304 0.070 Uiso 1 1 calc R . .
C50 C 0.2030(2) 0.74705(14) 0.42532(19) 0.0416(7) Uani 1 1 d . . .
C51 C 0.3100(2) 0.72039(14) 0.44726(19) 0.0420(7) Uani 1 1 d . . .
C52 C 0.3742(3) 0.7311(2) 0.3975(3) 0.0760(13) Uani 1 1 d . . .
H52 H 0.3508 0.7556 0.3485 0.091 Uiso 1 1 calc R . .
C53 C 0.4726(3) 0.7052(2) 0.4210(3) 0.0967(17) Uani 1 1 d . . .
H53 H 0.5166 0.7121 0.3882 0.116 Uiso 1 1 calc R . .
C54 C 0.5058(3) 0.66895(19) 0.4935(3) 0.0753(12) Uani 1 1 d . . .
H54 H 0.5727 0.6513 0.5112 0.090 Uiso 1 1 calc R . .
C55 C 0.4373(2) 0.65965(15) 0.5389(2) 0.0512(8) Uani 1 1 d . . .
H55 H 0.4589 0.6346 0.5874 0.061 Uiso 1 1 calc R . .
Dy1 Dy 0.216906(10) 0.658621(6) 0.603947(8) 0.03471(5) Uani 1 1 d . . .
N1 N 0.14204(18) 0.72705(11) 0.47068(15) 0.0421(6) Uani 1 1 d . . .
N2 N 0.34114(18) 0.68464(11) 0.51724(15) 0.0396(6) Uani 1 1 d . . .
O1 O 0.19325(15) 0.59769(10) 0.71324(12) 0.0466(5) Uani 1 1 d . . .
O2 O 0.38219(15) 0.63471(11) 0.70418(13) 0.0517(6) Uani 1 1 d . . .
O3 O 0.04757(14) 0.62136(9) 0.53111(13) 0.0434(5) Uani 1 1 d . . .
O4 O 0.23584(14) 0.57825(9) 0.52269(12) 0.0408(5) Uani 1 1 d . . .
O5 O 0.10395(17) 0.71659(10) 0.65146(14) 0.0525(6) Uani 1 1 d . . .
O6 O 0.29989(16) 0.74954(10) 0.65590(15) 0.0554(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(5) . ?
C1 C6 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.494(4) . ?
C7 O1 1.269(3) . ?
C7 C8 1.401(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 O2 1.269(3) . ?
C9 C10 1.499(4) . ?
C10 C15 1.380(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 C21 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.507(4) . ?
C22 O3 1.267(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9300 . ?
C24 O4 1.269(3) . ?
C24 C25 1.495(4) . ?
C25 C26 1.379(5) . ?
C25 C30 1.386(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 C36 1.380(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.509(5) . ?
C37 O5 1.270(4) . ?
C37 C38 1.392(5) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9300 . ?
C39 O6 1.268(4) . ?
C39 C40 1.510(5) . ?
C40 C45 1.379(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.385(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.352(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.333(4) . ?
C46 C47 1.379(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.368(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(4) . ?
C49 H49 0.9300 . ?
C50 N1 1.346(4) . ?
C50 C51 1.478(4) . ?
C51 N2 1.336(4) . ?
C51 C52 1.383(4) . ?
C52 C53 1.369(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.373(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(5) . ?
C54 H54 0.9300 . ?
C55 N2 1.337(4) . ?
C55 H55 0.9300 . ?
Dy1 O4 2.3017(19) . ?
Dy1 O5 2.316(2) . ?
Dy1 O2 2.318(2) . ?
Dy1 O3 2.3257(19) . ?
Dy1 O1 2.343(2) . ?
Dy1 O6 2.346(2) . ?
Dy1 N1 2.562(2) . ?
Dy1 N2 2.578(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C7 124.6(3) . . ?
C1 C6 C7 118.4(3) . . ?
O1 C7 C8 122.7(3) . . ?
O1 C7 C6 116.4(3) . . ?
C8 C7 C6 120.9(3) . . ?
C9 C8 C7 124.5(3) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
O2 C9 C8 123.2(3) . . ?
O2 C9 C10 116.2(3) . . ?
C8 C9 C10 120.6(3) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C9 118.4(3) . . ?
C11 C10 C9 123.3(3) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C21 C16 H16 119.6 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 118.3(3) . . ?
C20 C21 C22 123.1(3) . . ?
C16 C21 C22 118.6(3) . . ?
O3 C22 C23 124.2(3) . . ?
O3 C22 C21 115.6(3) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C24 124.5(3) . . ?
C22 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
O4 C24 C23 123.9(3) . . ?
O4 C24 C25 116.5(2) . . ?
C23 C24 C25 119.5(3) . . ?
C26 C25 C30 117.9(3) . . ?
C26 C25 C24 122.8(3) . . ?
C30 C25 C24 119.3(3) . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C36 C31 H31 119.5 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C31 C36 C35 118.5(3) . . ?
C31 C36 C37 118.8(3) . . ?
C35 C36 C37 122.7(4) . . ?
O5 C37 C38 124.2(3) . . ?
O5 C37 C36 115.0(3) . . ?
C38 C37 C36 120.8(3) . . ?
C37 C38 C39 123.4(3) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
O6 C39 C38 123.4(3) . . ?
O6 C39 C40 115.4(3) . . ?
C38 C39 C40 121.1(3) . . ?
C45 C40 C41 118.1(4) . . ?
C45 C40 C39 118.6(3) . . ?
C41 C40 C39 123.4(4) . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.9(4) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
N1 C46 C47 123.4(3) . . ?
N1 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C48 C47 C46 118.8(3) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C49 118.8(3) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
N1 C50 C49 121.5(3) . . ?
N1 C50 C51 116.6(3) . . ?
C49 C50 C51 121.9(3) . . ?
N2 C51 C52 121.4(3) . . ?
N2 C51 C50 116.6(2) . . ?
C52 C51 C50 122.0(3) . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 117.8(3) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
N2 C55 C54 123.6(3) . . ?
N2 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
O4 Dy1 O5 147.52(7) . . ?
O4 Dy1 O2 87.34(7) . . ?
O5 Dy1 O2 118.22(8) . . ?
O4 Dy1 O3 72.71(7) . . ?
O5 Dy1 O3 74.93(7) . . ?
O2 Dy1 O3 143.49(8) . . ?
O4 Dy1 O1 92.24(7) . . ?
O5 Dy1 O1 79.06(8) . . ?
O2 Dy1 O1 71.10(7) . . ?
O3 Dy1 O1 79.28(7) . . ?
O4 Dy1 O6 139.62(7) . . ?
O5 Dy1 O6 70.77(7) . . ?
O2 Dy1 O6 74.30(8) . . ?
O3 Dy1 O6 139.27(7) . . ?
O1 Dy1 O6 114.18(7) . . ?
O4 Dy1 N1 94.59(7) . . ?
O5 Dy1 N1 80.05(8) . . ?
O2 Dy1 N1 137.43(8) . . ?
O3 Dy1 N1 75.83(7) . . ?
O1 Dy1 N1 150.87(7) . . ?
O6 Dy1 N1 77.20(8) . . ?
O4 Dy1 N2 69.66(7) . . ?
O5 Dy1 N2 131.67(8) . . ?
O2 Dy1 N2 78.27(7) . . ?
O3 Dy1 N2 120.12(7) . . ?
O1 Dy1 N2 145.11(7) . . ?
O6 Dy1 N2 71.52(8) . . ?
N1 Dy1 N2 62.95(7) . . ?
C46 N1 C50 117.6(3) . . ?
C46 N1 Dy1 120.3(2) . . ?
C50 N1 Dy1 121.62(18) . . ?
C51 N2 C55 118.2(3) . . ?
C51 N2 Dy1 121.66(18) . . ?
C55 N2 Dy1 120.05(19) . . ?
C7 O1 Dy1 136.82(19) . . ?
C9 O2 Dy1 134.9(2) . . ?
C22 O3 Dy1 135.79(18) . . ?
C24 O4 Dy1 136.74(18) . . ?
C37 O5 Dy1 136.7(2) . . ?
C39 O6 Dy1 134.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1062451'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H41 Dy N2 O6'
_chemical_formula_sum            'C57 H41 Dy N2 O6'
_chemical_formula_weight         1012.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   30.1199(9)
_cell_length_b                   19.6717(7)
_cell_length_c                   19.7248(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.169(3)
_cell_angle_gamma                90.00
_cell_volume                     11595.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4088
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49256
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20365
_reflns_number_gt                12007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0789P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20365
_refine_ls_number_parameters     1189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.065517(10) 0.179619(15) 0.371551(15) 0.05663(12) Uani 1 1 d . . .
C1 C 0.1153(3) 0.2299(4) 0.6651(3) 0.073(2) Uani 1 1 d . . .
H1 H 0.0893 0.2536 0.6712 0.087 Uiso 1 1 calc R . .
C2 C 0.1460(3) 0.2175(5) 0.7203(4) 0.088(2) Uani 1 1 d . . .
H2 H 0.1415 0.2342 0.7630 0.105 Uiso 1 1 calc R . .
C3 C 0.1841(4) 0.1801(6) 0.7128(5) 0.122(4) Uani 1 1 d . . .
H3 H 0.2045 0.1703 0.7509 0.147 Uiso 1 1 calc R . .
C4 C 0.1916(4) 0.1574(6) 0.6493(5) 0.139(4) Uani 1 1 d . . .
H4 H 0.2171 0.1326 0.6435 0.167 Uiso 1 1 calc R . .
C5 C 0.1596(3) 0.1730(5) 0.5932(4) 0.102(3) Uani 1 1 d . . .
H5 H 0.1645 0.1587 0.5498 0.122 Uiso 1 1 calc R . .
C6 C 0.1214(2) 0.2085(4) 0.6004(3) 0.0656(17) Uani 1 1 d . . .
C7 C 0.0880(2) 0.2162(3) 0.5381(3) 0.0582(16) Uani 1 1 d . . .
C8 C 0.0496(2) 0.2557(3) 0.5412(3) 0.0619(17) Uani 1 1 d . . .
H8 H 0.0478 0.2824 0.5798 0.074 Uiso 1 1 calc R . .
C9 C 0.0141(2) 0.2567(3) 0.4894(3) 0.0621(17) Uani 1 1 d . . .
C10 C -0.0275(2) 0.2967(4) 0.4973(4) 0.0677(18) Uani 1 1 d . . .
C11 C -0.0393(3) 0.3166(4) 0.5588(4) 0.088(2) Uani 1 1 d . . .
H11 H -0.0207 0.3054 0.5984 0.105 Uiso 1 1 calc R . .
C12 C -0.0781(3) 0.3528(5) 0.5639(5) 0.115(3) Uani 1 1 d . . .
H12 H -0.0865 0.3632 0.6065 0.138 Uiso 1 1 calc R . .
C13 C -0.1035(3) 0.3727(5) 0.5063(6) 0.115(3) Uani 1 1 d . . .
H13 H -0.1286 0.3996 0.5095 0.138 Uiso 1 1 calc R . .
C14 C -0.0933(4) 0.3544(7) 0.4435(5) 0.152(5) Uani 1 1 d . . .
H14 H -0.1116 0.3675 0.4042 0.183 Uiso 1 1 calc R . .
C15 C -0.0549(3) 0.3154(5) 0.4392(5) 0.117(4) Uani 1 1 d . . .
H15 H -0.0478 0.3021 0.3966 0.140 Uiso 1 1 calc R . .
C16 C 0.1702(3) 0.3712(5) 0.4020(5) 0.102(3) Uani 1 1 d . . .
H16 H 0.1746 0.3251 0.4107 0.123 Uiso 1 1 calc R . .
C17 C 0.2055(3) 0.4166(6) 0.4169(6) 0.130(4) Uani 1 1 d . . .
H17 H 0.2335 0.4006 0.4351 0.156 Uiso 1 1 calc R . .
C18 C 0.1994(4) 0.4834(6) 0.4052(5) 0.112(3) Uani 1 1 d . . .
H18 H 0.2233 0.5133 0.4144 0.135 Uiso 1 1 calc R . .
C19 C 0.1601(4) 0.5063(5) 0.3812(5) 0.100(3) Uani 1 1 d . . .
H19 H 0.1559 0.5528 0.3749 0.120 Uiso 1 1 calc R . .
C20 C 0.1244(3) 0.4621(4) 0.3647(4) 0.079(2) Uani 1 1 d . . .
H20 H 0.0967 0.4794 0.3465 0.094 Uiso 1 1 calc R . .
C21 C 0.1293(2) 0.3944(4) 0.3747(3) 0.0654(18) Uani 1 1 d . . .
C22 C 0.0929(3) 0.3437(4) 0.3567(3) 0.0643(18) Uani 1 1 d . . .
C23 C 0.0521(3) 0.3634(3) 0.3195(4) 0.072(2) Uani 1 1 d . . .
H23 H 0.0464 0.4095 0.3128 0.086 Uiso 1 1 calc R . .
C24 C 0.0197(2) 0.3170(3) 0.2922(3) 0.0586(17) Uani 1 1 d . . .
C25 C -0.0229(2) 0.3438(4) 0.2537(4) 0.0679(18) Uani 1 1 d . . .
C26 C -0.0416(3) 0.4050(4) 0.2679(5) 0.102(3) Uani 1 1 d . . .
H26 H -0.0278 0.4319 0.3030 0.123 Uiso 1 1 calc R . .
C27 C -0.0803(3) 0.4267(5) 0.2309(6) 0.126(4) Uani 1 1 d . . .
H27 H -0.0918 0.4690 0.2406 0.151 Uiso 1 1 calc R . .
C28 C -0.1028(3) 0.3880(6) 0.1799(5) 0.116(3) Uani 1 1 d . . .
H28 H -0.1293 0.4034 0.1555 0.140 Uiso 1 1 calc R . .
C29 C -0.0860(3) 0.3284(5) 0.1664(5) 0.106(3) Uani 1 1 d . . .
H29 H -0.1014 0.3011 0.1329 0.127 Uiso 1 1 calc R . .
C30 C -0.0447(3) 0.3047(4) 0.2019(4) 0.088(2) Uani 1 1 d . . .
H30 H -0.0326 0.2635 0.1901 0.105 Uiso 1 1 calc R . .
C31 C 0.0486(3) 0.0699(4) 0.1398(4) 0.083(2) Uani 1 1 d . . .
H31 H 0.0272 0.0696 0.1699 0.099 Uiso 1 1 calc R . .
C32 C 0.0361(3) 0.0539(5) 0.0726(4) 0.099(3) Uani 1 1 d . . .
H32 H 0.0064 0.0443 0.0572 0.119 Uiso 1 1 calc R . .
C33 C 0.0672(4) 0.0521(5) 0.0290(5) 0.117(3) Uani 1 1 d . . .
H33 H 0.0588 0.0391 -0.0161 0.140 Uiso 1 1 calc R . .
C34 C 0.1112(4) 0.0690(6) 0.0496(4) 0.118(4) Uani 1 1 d . . .
H34 H 0.1322 0.0686 0.0189 0.142 Uiso 1 1 calc R . .
C35 C 0.1235(3) 0.0867(5) 0.1181(4) 0.094(3) Uani 1 1 d . . .
H35 H 0.1529 0.0989 0.1332 0.113 Uiso 1 1 calc R . .
C36 C 0.0915(3) 0.0862(3) 0.1635(3) 0.0655(18) Uani 1 1 d . . .
C37 C 0.1047(2) 0.1049(3) 0.2373(3) 0.0575(16) Uani 1 1 d . . .
C38 C 0.1475(2) 0.0945(3) 0.2694(3) 0.0650(17) Uani 1 1 d . . .
H38 H 0.1677 0.0722 0.2451 0.078 Uiso 1 1 calc R . .
C39 C 0.1626(2) 0.1153(3) 0.3360(3) 0.0614(17) Uani 1 1 d . . .
C40 C 0.2097(2) 0.1001(4) 0.3653(3) 0.0687(19) Uani 1 1 d . . .
C41 C 0.2337(3) 0.0495(5) 0.3438(4) 0.101(3) Uani 1 1 d . . .
H41 H 0.2214 0.0224 0.3076 0.121 Uiso 1 1 calc R . .
C42 C 0.2758(4) 0.0369(6) 0.3736(6) 0.129(4) Uani 1 1 d . . .
H42 H 0.2921 0.0009 0.3585 0.155 Uiso 1 1 calc R . .
C43 C 0.2945(3) 0.0782(8) 0.4269(6) 0.135(4) Uani 1 1 d . . .
H43 H 0.3237 0.0702 0.4466 0.162 Uiso 1 1 calc R . .
C44 C 0.2708(4) 0.1299(7) 0.4507(6) 0.146(5) Uani 1 1 d . . .
H44 H 0.2828 0.1571 0.4870 0.175 Uiso 1 1 calc R . .
C45 C 0.2285(3) 0.1396(5) 0.4186(5) 0.108(3) Uani 1 1 d . . .
H45 H 0.2116 0.1748 0.4336 0.130 Uiso 1 1 calc R . .
C46 C -0.0398(3) 0.1284(4) 0.2962(4) 0.086(2) Uani 1 1 d . . .
H46 H -0.0382 0.1718 0.2780 0.104 Uiso 1 1 calc R . .
C47 C -0.0780(3) 0.0911(6) 0.2778(5) 0.106(3) Uani 1 1 d . . .
H47 H -0.1015 0.1093 0.2482 0.128 Uiso 1 1 calc R . .
C48 C -0.0813(3) 0.0282(6) 0.3028(6) 0.111(3) Uani 1 1 d . . .
H48 H -0.1072 0.0031 0.2906 0.133 Uiso 1 1 calc R . .
C49 C -0.0472(4) 0.0008(5) 0.3458(5) 0.095(3) Uani 1 1 d . . .
C50 C -0.0487(5) -0.0642(6) 0.3787(8) 0.150(5) Uani 1 1 d . . .
H50 H -0.0748 -0.0898 0.3726 0.180 Uiso 1 1 calc R . .
C51 C -0.0132(6) -0.0878(5) 0.4176(8) 0.149(6) Uani 1 1 d . . .
H51 H -0.0139 -0.1324 0.4330 0.178 Uiso 1 1 calc R . .
C52 C 0.0274(4) -0.0472(4) 0.4377(5) 0.103(3) Uani 1 1 d . . .
C53 C 0.0666(6) -0.0677(5) 0.4825(6) 0.136(5) Uani 1 1 d . . .
H53 H 0.0671 -0.1104 0.5027 0.163 Uiso 1 1 calc R . .
C54 C 0.1021(5) -0.0275(5) 0.4960(6) 0.124(4) Uani 1 1 d . . .
H54 H 0.1268 -0.0402 0.5265 0.148 Uiso 1 1 calc R . .
C55 C 0.1004(3) 0.0348(4) 0.4618(4) 0.094(3) Uani 1 1 d . . .
H55 H 0.1255 0.0626 0.4694 0.113 Uiso 1 1 calc R . .
C56 C 0.0296(3) 0.0179(4) 0.4078(4) 0.074(2) Uani 1 1 d . . .
C57 C -0.0071(3) 0.0430(4) 0.3627(4) 0.071(2) Uani 1 1 d . . .
C58 C 0.2507(3) 0.8409(6) 0.4430(4) 0.099(3) Uani 1 1 d . . .
H58 H 0.2650 0.8736 0.4194 0.119 Uiso 1 1 calc R . .
C59 C 0.2070(5) 0.8548(9) 0.4525(7) 0.158(6) Uani 1 1 d . . .
H59 H 0.1930 0.8950 0.4373 0.189 Uiso 1 1 calc R . .
C60 C 0.1873(5) 0.8105(13) 0.4826(8) 0.202(10) Uani 1 1 d . . .
H60 H 0.1583 0.8192 0.4915 0.242 Uiso 1 1 calc R . .
C61 C 0.2073(5) 0.7473(11) 0.5040(7) 0.205(8) Uani 1 1 d . . .
H61 H 0.1908 0.7136 0.5223 0.247 Uiso 1 1 calc R . .
C62 C 0.2556(3) 0.7362(7) 0.4964(5) 0.141(4) Uani 1 1 d . . .
H62 H 0.2712 0.6977 0.5131 0.169 Uiso 1 1 calc R . .
C63 C 0.2749(3) 0.7863(5) 0.4633(4) 0.079(2) Uani 1 1 d . . .
C64 C 0.3218(3) 0.7828(5) 0.4473(4) 0.080(2) Uani 1 1 d . . .
C65 C 0.3505(3) 0.7332(5) 0.4784(4) 0.097(3) Uani 1 1 d . . .
H65 H 0.3393 0.7038 0.5089 0.116 Uiso 1 1 calc R . .
C66 C 0.3959(3) 0.7243(4) 0.4668(4) 0.080(2) Uani 1 1 d . . .
C67 C 0.4238(3) 0.6708(4) 0.5042(4) 0.090(3) Uani 1 1 d . . .
C68 C 0.4108(4) 0.6373(5) 0.5600(5) 0.125(4) Uani 1 1 d . . .
H68 H 0.3836 0.6471 0.5756 0.151 Uiso 1 1 calc R . .
C69 C 0.4405(6) 0.5866(6) 0.5937(7) 0.162(5) Uani 1 1 d . . .
H69 H 0.4327 0.5634 0.6315 0.195 Uiso 1 1 calc R . .
C70 C 0.4791(5) 0.5734(6) 0.5702(8) 0.156(5) Uani 1 1 d . . .
H70 H 0.4976 0.5395 0.5908 0.187 Uiso 1 1 calc R . .
C71 C 0.4919(4) 0.6085(6) 0.5171(7) 0.154(5) Uani 1 1 d . . .
H71 H 0.5196 0.6000 0.5026 0.185 Uiso 1 1 calc R . .
C72 C 0.4647(3) 0.6553(5) 0.4853(5) 0.110(3) Uani 1 1 d . . .
H72 H 0.4741 0.6785 0.4486 0.132 Uiso 1 1 calc R . .
C73 C 0.3384(3) 0.9765(4) 0.5555(4) 0.087(2) Uani 1 1 d . . .
H73 H 0.3255 0.9424 0.5269 0.105 Uiso 1 1 calc R . .
C74 C 0.3129(3) 1.0107(6) 0.5986(5) 0.120(4) Uani 1 1 d . . .
H74 H 0.2832 0.9979 0.5989 0.144 Uiso 1 1 calc R . .
C75 C 0.3286(4) 1.0592(7) 0.6381(6) 0.150(5) Uani 1 1 d . . .
H75 H 0.3106 1.0830 0.6650 0.180 Uiso 1 1 calc R . .
C76 C 0.3727(5) 1.0745(7) 0.6388(6) 0.174(6) Uani 1 1 d . . .
H76 H 0.3852 1.1071 0.6697 0.209 Uiso 1 1 calc R . .
C77 C 0.4005(3) 1.0438(5) 0.5958(4) 0.103(3) Uani 1 1 d . . .
H77 H 0.4299 1.0578 0.5951 0.123 Uiso 1 1 calc R . .
C78 C 0.3824(2) 0.9928(4) 0.5551(3) 0.0632(17) Uani 1 1 d . . .
C79 C 0.4088(2) 0.9557(3) 0.5080(3) 0.0589(16) Uani 1 1 d . . .
C80 C 0.45385(19) 0.9401(3) 0.5286(3) 0.0544(15) Uani 1 1 d . . .
H80 H 0.4672 0.9576 0.5700 0.065 Uiso 1 1 calc R . .
C81 C 0.4797(2) 0.9000(3) 0.4910(3) 0.0553(16) Uani 1 1 d . . .
C82 C 0.5249(2) 0.8747(4) 0.5227(3) 0.0589(16) Uani 1 1 d . . .
C83 C 0.5504(2) 0.9088(4) 0.5758(3) 0.0712(19) Uani 1 1 d . . .
H83 H 0.5400 0.9492 0.5925 0.085 Uiso 1 1 calc R . .
C84 C 0.5912(3) 0.8825(5) 0.6037(4) 0.095(3) Uani 1 1 d . . .
H84 H 0.6090 0.9062 0.6378 0.113 Uiso 1 1 calc R . .
C85 C 0.6054(3) 0.8216(5) 0.5809(5) 0.108(3) Uani 1 1 d . . .
H85 H 0.6324 0.8032 0.6007 0.129 Uiso 1 1 calc R . .
C86 C 0.5802(3) 0.7873(5) 0.5292(5) 0.111(3) Uani 1 1 d . . .
H86 H 0.5901 0.7460 0.5139 0.133 Uiso 1 1 calc R . .
C87 C 0.5399(3) 0.8143(4) 0.4999(4) 0.087(2) Uani 1 1 d . . .
H87 H 0.5230 0.7913 0.4645 0.104 Uiso 1 1 calc R . .
C88 C 0.4964(4) 1.0229(5) 0.2630(4) 0.107(3) Uani 1 1 d . . .
H88 H 0.5027 0.9878 0.2944 0.128 Uiso 1 1 calc R . .
C89 C 0.5329(4) 1.0617(8) 0.2428(6) 0.150(5) Uani 1 1 d . . .
H89 H 0.5621 1.0521 0.2613 0.181 Uiso 1 1 calc R . .
C90 C 0.5244(6) 1.1118(8) 0.1972(7) 0.151(5) Uani 1 1 d . . .
H90 H 0.5478 1.1365 0.1827 0.181 Uiso 1 1 calc R . .
C91 C 0.4799(6) 1.1269(6) 0.1713(7) 0.139(4) Uani 1 1 d . . .
H91 H 0.4735 1.1624 0.1405 0.167 Uiso 1 1 calc R . .
C92 C 0.4449(4) 1.0872(5) 0.1927(5) 0.111(3) Uani 1 1 d . . .
H92 H 0.4155 1.0968 0.1752 0.133 Uiso 1 1 calc R . .
C93 C 0.4532(3) 1.0351(4) 0.2383(4) 0.080(2) Uani 1 1 d . . .
C94 C 0.4165(3) 0.9907(4) 0.2609(3) 0.0681(19) Uani 1 1 d . . .
C95 C 0.3748(3) 0.9900(4) 0.2268(4) 0.086(2) Uani 1 1 d . . .
H95 H 0.3695 1.0178 0.1885 0.104 Uiso 1 1 calc R . .
C96 C 0.3393(2) 0.9516(4) 0.2438(4) 0.0674(18) Uani 1 1 d . . .
C97 C 0.2940(3) 0.9540(4) 0.1999(4) 0.093(2) Uani 1 1 d D . .
C98 C 0.2854(5) 0.9866(8) 0.1382(7) 0.213(8) Uani 1 1 d . . .
H98 H 0.3074 1.0127 0.1215 0.256 Uiso 1 1 calc R . .
C99 C 0.2440(6) 0.9802(12) 0.1017(10) 0.280(13) Uani 1 1 d . . .
H99 H 0.2405 1.0000 0.0585 0.336 Uiso 1 1 calc R . .
C100 C 0.2108(5) 0.9519(8) 0.1183(9) 0.190(7) Uani 1 1 d . . .
H100 H 0.1829 0.9531 0.0921 0.228 Uiso 1 1 calc R . .
C101 C 0.2185(3) 0.9196(6) 0.1768(7) 0.156(5) Uani 1 1 d . . .
H101 H 0.1948 0.8950 0.1905 0.188 Uiso 1 1 calc R . .
C102 C 0.2587(3) 0.9185(5) 0.2204(5) 0.121(3) Uani 1 1 d D . .
H102 H 0.2615 0.8948 0.2615 0.145 Uiso 1 1 calc R . .
C103 C 0.4972(3) 0.8276(4) 0.2980(4) 0.091(3) Uani 1 1 d . . .
H103 H 0.5081 0.8544 0.3353 0.109 Uiso 1 1 calc R . .
C104 C 0.5274(3) 0.8078(5) 0.2540(5) 0.114(3) Uani 1 1 d . . .
H104 H 0.5570 0.8223 0.2613 0.136 Uiso 1 1 calc R . .
C105 C 0.5134(3) 0.7679(5) 0.2015(5) 0.113(3) Uani 1 1 d . . .
H105 H 0.5336 0.7533 0.1725 0.135 Uiso 1 1 calc R . .
C106 C 0.4687(3) 0.7477(4) 0.1895(4) 0.082(2) Uani 1 1 d . . .
C107 C 0.4502(4) 0.7062(5) 0.1345(5) 0.107(3) Uani 1 1 d . . .
H107 H 0.4688 0.6908 0.1035 0.129 Uiso 1 1 calc R . .
C108 C 0.4066(4) 0.6880(5) 0.1251(5) 0.108(3) Uani 1 1 d . . .
H108 H 0.3963 0.6597 0.0888 0.129 Uiso 1 1 calc R . .
C109 C 0.3762(3) 0.7110(4) 0.1695(4) 0.091(2) Uani 1 1 d . . .
C110 C 0.3300(4) 0.7004(5) 0.1613(5) 0.118(3) Uani 1 1 d . . .
H110 H 0.3168 0.6761 0.1236 0.141 Uiso 1 1 calc R . .
C111 C 0.3054(3) 0.7238(5) 0.2049(5) 0.115(3) Uani 1 1 d . . .
H111 H 0.2748 0.7154 0.1990 0.139 Uiso 1 1 calc R . .
C112 C 0.3242(3) 0.7618(4) 0.2611(4) 0.094(3) Uani 1 1 d . . .
H112 H 0.3056 0.7771 0.2921 0.112 Uiso 1 1 calc R . .
C113 C 0.3930(3) 0.7534(4) 0.2259(3) 0.0700(19) Uani 1 1 d . . .
C114 C 0.4400(2) 0.7711(3) 0.2364(4) 0.0676(18) Uani 1 1 d . . .
Dy2 Dy 0.398398(11) 0.861448(18) 0.366050(15) 0.06258(13) Uani 1 1 d . . .
N1 N -0.00548(19) 0.1063(3) 0.3381(3) 0.0642(14) Uani 1 1 d . . .
N2 N 0.0666(2) 0.0570(3) 0.4201(3) 0.0715(16) Uani 1 1 d . . .
N3 N 0.45496(18) 0.8116(3) 0.2911(3) 0.0660(15) Uani 1 1 d . . .
N4 N 0.36641(19) 0.7766(3) 0.2720(3) 0.0651(14) Uani 1 1 d . . .
O1 O 0.09569(15) 0.1835(2) 0.4857(2) 0.0654(12) Uani 1 1 d . . .
O2 O 0.01248(15) 0.2235(3) 0.4337(2) 0.0762(13) Uani 1 1 d . . .
O3 O 0.10121(14) 0.2834(2) 0.3751(2) 0.0700(12) Uani 1 1 d . . .
O4 O 0.02372(15) 0.2531(2) 0.2945(2) 0.0683(12) Uani 1 1 d . . .
O5 O 0.07336(14) 0.1328(2) 0.2662(2) 0.0602(11) Uani 1 1 d . . .
O6 O 0.13903(16) 0.1474(3) 0.3724(2) 0.0755(14) Uani 1 1 d . . .
O7 O 0.33285(17) 0.8253(3) 0.4051(3) 0.0851(15) Uani 1 1 d . . .
O8 O 0.41373(17) 0.7604(3) 0.4256(3) 0.0828(15) Uani 1 1 d . . .
O9 O 0.38694(15) 0.9360(3) 0.4527(2) 0.0788(14) Uani 1 1 d . . .
O10 O 0.46680(15) 0.8789(3) 0.4309(2) 0.0757(13) Uani 1 1 d . . .
O11 O 0.42892(16) 0.9521(3) 0.3109(2) 0.0764(13) Uani 1 1 d . . .
O12 O 0.34160(15) 0.9139(3) 0.2951(2) 0.0754(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.299(4) . ?
Dy1 O6 2.301(5) . ?
Dy1 O3 2.304(5) . ?
Dy1 O5 2.312(4) . ?
Dy1 O1 2.321(4) . ?
Dy1 O4 2.346(4) . ?
Dy1 N2 2.595(6) . ?
Dy1 N1 2.595(6) . ?
C1 C2 1.361(10) . ?
C1 C6 1.377(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(9) . ?
C7 O1 1.263(7) . ?
C7 C8 1.401(9) . ?
C8 C9 1.384(9) . ?
C8 H8 0.9300 . ?
C9 O2 1.276(7) . ?
C9 C10 1.504(9) . ?
C10 C11 1.362(9) . ?
C10 C15 1.375(10) . ?
C11 C12 1.382(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.347(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.360(10) . ?
C16 C17 1.391(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.342(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.298(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.352(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(10) . ?
C22 O3 1.257(8) . ?
C22 C23 1.406(10) . ?
C23 C24 1.394(9) . ?
C23 H23 0.9300 . ?
C24 O4 1.264(7) . ?
C24 C25 1.503(9) . ?
C25 C26 1.372(10) . ?
C25 C30 1.378(10) . ?
C26 C27 1.364(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.316(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.428(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.355(10) . ?
C31 C32 1.367(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.505(8) . ?
C37 O5 1.284(7) . ?
C37 C38 1.381(9) . ?
C38 C39 1.396(9) . ?
C38 H38 0.9300 . ?
C39 O6 1.243(7) . ?
C39 C40 1.495(9) . ?
C40 C41 1.332(10) . ?
C40 C45 1.372(11) . ?
C41 C42 1.352(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.360(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.315(9) . ?
C46 C47 1.376(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.338(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.438(15) . ?
C49 C57 1.467(11) . ?
C50 C51 1.318(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.473(16) . ?
C51 H51 0.9300 . ?
C52 C56 1.415(11) . ?
C52 C53 1.442(15) . ?
C53 C54 1.330(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(12) . ?
C54 H54 0.9300 . ?
C55 N2 1.301(9) . ?
C55 H55 0.9300 . ?
C56 N2 1.351(9) . ?
C56 C57 1.419(11) . ?
C57 N1 1.341(8) . ?
C58 C63 1.330(11) . ?
C58 C59 1.380(15) . ?
C58 H58 0.9300 . ?
C59 C60 1.24(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.42(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.496(17) . ?
C61 H61 0.9300 . ?
C62 C63 1.353(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.487(10) . ?
C64 O7 1.254(9) . ?
C64 C65 1.396(11) . ?
C65 C66 1.424(11) . ?
C65 H65 0.9300 . ?
C66 O8 1.250(8) . ?
C66 C67 1.484(11) . ?
C67 C72 1.365(11) . ?
C67 C68 1.381(11) . ?
C68 C69 1.445(14) . ?
C68 H68 0.9300 . ?
C69 C70 1.328(15) . ?
C69 H69 0.9300 . ?
C70 C71 1.350(15) . ?
C70 H70 0.9300 . ?
C71 C72 1.336(12) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.366(9) . ?
C73 C74 1.388(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.285(14) . ?
C74 H74 0.9300 . ?
C75 C76 1.361(15) . ?
C75 H75 0.9300 . ?
C76 C77 1.400(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.355(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.488(9) . ?
C79 O9 1.263(7) . ?
C79 C80 1.400(8) . ?
C80 C81 1.387(8) . ?
C80 H80 0.9300 . ?
C81 O10 1.270(7) . ?
C81 C82 1.508(8) . ?
C82 C87 1.367(9) . ?
C82 C83 1.392(9) . ?
C83 C84 1.384(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.366(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.371(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.382(11) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C93 1.352(12) . ?
C88 C89 1.435(13) . ?
C88 H88 0.9300 . ?
C89 C90 1.339(16) . ?
C89 H89 0.9300 . ?
C90 C91 1.405(17) . ?
C90 H90 0.9300 . ?
C91 C92 1.417(14) . ?
C91 H91 0.9300 . ?
C92 C93 1.365(11) . ?
C92 H92 0.9300 . ?
C93 C94 1.518(10) . ?
C94 O11 1.262(8) . ?
C94 C95 1.349(10) . ?
C95 C96 1.386(10) . ?
C95 H95 0.9300 . ?
C96 O12 1.249(8) . ?
C96 C97 1.521(10) . ?
C97 C98 1.373(13) . ?
C97 C102 1.374(8) . ?
C98 C99 1.366(17) . ?
C98 H98 0.9300 . ?
C99 C100 1.22(2) . ?
C99 H99 0.9300 . ?
C100 C101 1.312(18) . ?
C100 H100 0.9300 . ?
C101 C102 1.396(12) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 N3 1.303(9) . ?
C103 C104 1.388(10) . ?
C103 H103 0.9300 . ?
C104 C105 1.325(11) . ?
C104 H104 0.9300 . ?
C105 C106 1.396(11) . ?
C105 H105 0.9300 . ?
C106 C107 1.416(11) . ?
C106 C114 1.420(9) . ?
C107 C108 1.350(13) . ?
C107 H107 0.9300 . ?
C108 C109 1.418(11) . ?
C108 H108 0.9300 . ?
C109 C110 1.396(12) . ?
C109 C113 1.430(10) . ?
C110 C111 1.290(12) . ?
C110 H110 0.9300 . ?
C111 C112 1.396(11) . ?
C111 H111 0.9300 . ?
C112 N4 1.294(8) . ?
C112 H112 0.9300 . ?
C113 N4 1.364(8) . ?
C113 C114 1.448(10) . ?
C114 N3 1.371(8) . ?
Dy2 O9 2.310(4) . ?
Dy2 O10 2.311(4) . ?
Dy2 O12 2.313(5) . ?
Dy2 O7 2.319(5) . ?
Dy2 O8 2.326(5) . ?
Dy2 O11 2.337(5) . ?
Dy2 N3 2.584(5) . ?
Dy2 N4 2.590(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O6 146.23(16) . . ?
O2 Dy1 O3 90.22(17) . . ?
O6 Dy1 O3 78.40(17) . . ?
O2 Dy1 O5 141.65(16) . . ?
O6 Dy1 O5 71.99(15) . . ?
O3 Dy1 O5 106.33(15) . . ?
O2 Dy1 O1 71.62(15) . . ?
O6 Dy1 O1 75.04(15) . . ?
O3 Dy1 O1 79.40(15) . . ?
O5 Dy1 O1 144.41(15) . . ?
O2 Dy1 O4 76.22(16) . . ?
O6 Dy1 O4 127.78(17) . . ?
O3 Dy1 O4 71.64(15) . . ?
O5 Dy1 O4 76.71(15) . . ?
O1 Dy1 O4 136.15(14) . . ?
O2 Dy1 N2 97.45(18) . . ?
O6 Dy1 N2 76.9(2) . . ?
O3 Dy1 N2 145.91(18) . . ?
O5 Dy1 N2 87.89(16) . . ?
O1 Dy1 N2 71.79(17) . . ?
O4 Dy1 N2 142.45(18) . . ?
O2 Dy1 N1 74.84(17) . . ?
O6 Dy1 N1 127.62(17) . . ?
O3 Dy1 N1 150.06(17) . . ?
O5 Dy1 N1 73.95(15) . . ?
O1 Dy1 N1 118.39(17) . . ?
O4 Dy1 N1 79.56(17) . . ?
N2 Dy1 N1 63.2(2) . . ?
C2 C1 C6 122.0(7) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.1(9) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 122.1(8) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 117.6(7) . . ?
C5 C6 C7 117.0(6) . . ?
C1 C6 C7 125.2(7) . . ?
O1 C7 C8 123.8(6) . . ?
O1 C7 C6 116.6(6) . . ?
C8 C7 C6 119.6(6) . . ?
C9 C8 C7 122.8(6) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
O2 C9 C8 124.9(6) . . ?
O2 C9 C10 114.5(6) . . ?
C8 C9 C10 120.6(6) . . ?
C11 C10 C15 118.0(7) . . ?
C11 C10 C9 123.6(7) . . ?
C15 C10 C9 118.3(7) . . ?
C10 C11 C12 121.9(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.3(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.9(9) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 120.6(8) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 119.9(9) . . ?
C21 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(10) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.7(10) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 121.0(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 117.7(8) . . ?
C20 C21 C22 124.1(7) . . ?
C16 C21 C22 118.2(7) . . ?
O3 C22 C23 122.7(6) . . ?
O3 C22 C21 116.7(6) . . ?
C23 C22 C21 120.6(6) . . ?
C24 C23 C22 123.1(6) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
O4 C24 C23 125.3(6) . . ?
O4 C24 C25 116.1(6) . . ?
C23 C24 C25 118.6(6) . . ?
C26 C25 C30 118.1(7) . . ?
C26 C25 C24 123.4(7) . . ?
C30 C25 C24 118.4(6) . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 122.0(9) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 118.4(9) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 121.7(9) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 119.1(8) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C36 C31 C32 121.6(8) . . ?
C36 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.5(8) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 118.4(9) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 119.8(8) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C31 C36 C35 118.9(6) . . ?
C31 C36 C37 121.1(6) . . ?
C35 C36 C37 120.0(7) . . ?
O5 C37 C38 123.7(6) . . ?
O5 C37 C36 114.5(6) . . ?
C38 C37 C36 121.7(6) . . ?
C37 C38 C39 124.3(6) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
O6 C39 C38 123.5(6) . . ?
O6 C39 C40 117.4(6) . . ?
C38 C39 C40 119.1(6) . . ?
C41 C40 C45 118.6(8) . . ?
C41 C40 C39 123.6(7) . . ?
C45 C40 C39 117.7(7) . . ?
C40 C41 C42 121.1(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 119.3(10) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 121.3(10) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 116.4(11) . . ?
C43 C44 H44 121.8 . . ?
C45 C44 H44 121.8 . . ?
C44 C45 C40 123.3(9) . . ?
C44 C45 H45 118.4 . . ?
C40 C45 H45 118.4 . . ?
N1 C46 C47 123.8(9) . . ?
N1 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C48 C47 C46 119.6(10) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 120.8(10) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 124.8(11) . . ?
C48 C49 C57 117.0(9) . . ?
C50 C49 C57 118.1(11) . . ?
C51 C50 C49 120.4(13) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 123.5(11) . . ?
C50 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C56 C52 C53 115.5(10) . . ?
C56 C52 C51 117.3(11) . . ?
C53 C52 C51 127.1(11) . . ?
C54 C53 C52 122.2(10) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 116.4(11) . . ?
C53 C54 H54 121.8 . . ?
C55 C54 H54 121.8 . . ?
N2 C55 C54 125.4(10) . . ?
N2 C55 H55 117.3 . . ?
C54 C55 H55 117.3 . . ?
N2 C56 C52 121.4(9) . . ?
N2 C56 C57 118.4(6) . . ?
C52 C56 C57 120.2(9) . . ?
N1 C57 C56 119.3(7) . . ?
N1 C57 C49 120.7(8) . . ?
C56 C57 C49 120.0(8) . . ?
C63 C58 C59 127.8(10) . . ?
C63 C58 H58 116.1 . . ?
C59 C58 H58 116.1 . . ?
C60 C59 C58 116.5(16) . . ?
C60 C59 H59 121.8 . . ?
C58 C59 H59 121.8 . . ?
C59 C60 C61 122.9(16) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 H60 118.5 . . ?
C60 C61 C62 118.6(13) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C63 C62 C61 115.0(12) . . ?
C63 C62 H62 122.5 . . ?
C61 C62 H62 122.5 . . ?
C58 C63 C62 118.8(8) . . ?
C58 C63 C64 118.2(8) . . ?
C62 C63 C64 123.0(9) . . ?
O7 C64 C65 123.7(7) . . ?
O7 C64 C63 116.7(8) . . ?
C65 C64 C63 119.6(8) . . ?
C64 C65 C66 124.9(7) . . ?
C64 C65 H65 117.6 . . ?
C66 C65 H65 117.6 . . ?
O8 C66 C65 122.2(7) . . ?
O8 C66 C67 117.7(7) . . ?
C65 C66 C67 120.2(8) . . ?
C72 C67 C68 117.8(9) . . ?
C72 C67 C66 119.8(8) . . ?
C68 C67 C66 122.4(9) . . ?
C67 C68 C69 118.3(10) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C70 C69 C68 119.6(11) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 121.1(12) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 119.9(11) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 123.1(10) . . ?
C71 C72 H72 118.4 . . ?
C67 C72 H72 118.4 . . ?
C78 C73 C74 120.1(9) . . ?
C78 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 122.7(10) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 117.1(10) . . ?
C74 C75 H75 121.5 . . ?
C76 C75 H75 121.5 . . ?
C75 C76 C77 123.8(11) . . ?
C75 C76 H76 118.1 . . ?
C77 C76 H76 118.1 . . ?
C78 C77 C76 116.8(9) . . ?
C78 C77 H77 121.6 . . ?
C76 C77 H77 121.6 . . ?
C77 C78 C73 119.3(7) . . ?
C77 C78 C79 121.8(7) . . ?
C73 C78 C79 118.9(7) . . ?
O9 C79 C80 124.4(6) . . ?
O9 C79 C78 115.4(6) . . ?
C80 C79 C78 120.0(6) . . ?
C81 C80 C79 123.9(6) . . ?
C81 C80 H80 118.0 . . ?
C79 C80 H80 118.0 . . ?
O10 C81 C80 123.9(6) . . ?
O10 C81 C82 115.7(6) . . ?
C80 C81 C82 120.2(5) . . ?
C87 C82 C83 119.4(7) . . ?
C87 C82 C81 118.1(6) . . ?
C83 C82 C81 122.5(6) . . ?
C84 C83 C82 119.9(7) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.7(8) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.6(9) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C87 119.9(8) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C82 C87 C86 120.5(8) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C93 C88 C89 122.8(10) . . ?
C93 C88 H88 118.6 . . ?
C89 C88 H88 118.6 . . ?
C90 C89 C88 119.3(13) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C89 C90 C91 119.6(13) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C90 C91 C92 119.1(12) . . ?
C90 C91 H91 120.5 . . ?
C92 C91 H91 120.5 . . ?
C93 C92 C91 121.9(11) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C88 C93 C92 117.3(8) . . ?
C88 C93 C94 119.6(8) . . ?
C92 C93 C94 123.1(8) . . ?
O11 C94 C95 123.3(7) . . ?
O11 C94 C93 114.9(7) . . ?
C95 C94 C93 121.7(7) . . ?
C94 C95 C96 125.8(7) . . ?
C94 C95 H95 117.1 . . ?
C96 C95 H95 117.1 . . ?
O12 C96 C95 123.5(7) . . ?
O12 C96 C97 115.8(7) . . ?
C95 C96 C97 120.6(7) . . ?
C98 C97 C102 115.5(9) . . ?
C98 C97 C96 125.2(9) . . ?
C102 C97 C96 119.2(8) . . ?
C99 C98 C97 118.9(12) . . ?
C99 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
C100 C99 C98 128.6(17) . . ?
C100 C99 H99 115.7 . . ?
C98 C99 H99 115.7 . . ?
C99 C100 C101 113.2(13) . . ?
C99 C100 H100 123.4 . . ?
C101 C100 H100 123.4 . . ?
C100 C101 C102 126.5(13) . . ?
C100 C101 H101 116.8 . . ?
C102 C101 H101 116.8 . . ?
C97 C102 C101 117.0(10) . . ?
C97 C102 H102 121.5 . . ?
C101 C102 H102 121.5 . . ?
N3 C103 C104 125.0(8) . . ?
N3 C103 H103 117.5 . . ?
C104 C103 H103 117.5 . . ?
C105 C104 C103 119.2(9) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 C106 120.3(8) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C107 125.0(8) . . ?
C105 C106 C114 116.8(7) . . ?
C107 C106 C114 118.2(8) . . ?
C108 C107 C106 122.8(8) . . ?
C108 C107 H107 118.6 . . ?
C106 C107 H107 118.6 . . ?
C107 C108 C109 121.5(9) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C110 C109 C108 126.2(9) . . ?
C110 C109 C113 115.4(8) . . ?
C108 C109 C113 118.2(9) . . ?
C111 C110 C109 121.1(9) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 120.7(9) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
N4 C112 C111 123.0(8) . . ?
N4 C112 H112 118.5 . . ?
C111 C112 H112 118.5 . . ?
N4 C113 C109 122.3(7) . . ?
N4 C113 C114 118.0(6) . . ?
C109 C113 C114 119.8(7) . . ?
N3 C114 C106 122.3(7) . . ?
N3 C114 C113 118.2(6) . . ?
C106 C114 C113 119.5(7) . . ?
O9 Dy2 O10 72.62(16) . . ?
O9 Dy2 O12 89.85(17) . . ?
O10 Dy2 O12 144.05(18) . . ?
O9 Dy2 O7 74.72(18) . . ?
O10 Dy2 O7 126.78(17) . . ?
O12 Dy2 O7 75.02(18) . . ?
O9 Dy2 O8 101.97(18) . . ?
O10 Dy2 O8 74.95(19) . . ?
O12 Dy2 O8 140.52(18) . . ?
O7 Dy2 O8 72.19(18) . . ?
O9 Dy2 O11 87.94(17) . . ?
O10 Dy2 O11 76.65(17) . . ?
O12 Dy2 O11 71.47(17) . . ?
O7 Dy2 O11 142.12(18) . . ?
O8 Dy2 O11 145.36(18) . . ?
O9 Dy2 N3 146.51(17) . . ?
O10 Dy2 N3 76.53(17) . . ?
O12 Dy2 N3 108.27(17) . . ?
O7 Dy2 N3 136.35(18) . . ?
O8 Dy2 N3 82.01(17) . . ?
O11 Dy2 N3 72.38(17) . . ?
O9 Dy2 N4 149.56(17) . . ?
O10 Dy2 N4 135.92(17) . . ?
O12 Dy2 N4 70.92(17) . . ?
O7 Dy2 N4 77.55(18) . . ?
O8 Dy2 N4 80.99(18) . . ?
O11 Dy2 N4 106.93(17) . . ?
N3 Dy2 N4 63.82(18) . . ?
C46 N1 C57 118.2(7) . . ?
C46 N1 Dy1 122.4(5) . . ?
C57 N1 Dy1 119.4(5) . . ?
C55 N2 C56 119.0(7) . . ?
C55 N2 Dy1 121.2(6) . . ?
C56 N2 Dy1 119.4(5) . . ?
C103 N3 C114 116.3(6) . . ?
C103 N3 Dy2 123.7(5) . . ?
C114 N3 Dy2 119.7(4) . . ?
C112 N4 C113 117.4(6) . . ?
C112 N4 Dy2 122.3(5) . . ?
C113 N4 Dy2 119.8(4) . . ?
C7 O1 Dy1 136.1(4) . . ?
C9 O2 Dy1 134.3(4) . . ?
C22 O3 Dy1 138.8(4) . . ?
C24 O4 Dy1 132.6(4) . . ?
C37 O5 Dy1 137.1(4) . . ?
C39 O6 Dy1 138.9(4) . . ?
C64 O7 Dy2 137.2(5) . . ?
C66 O8 Dy2 137.7(5) . . ?
C79 O9 Dy2 136.4(4) . . ?
C81 O10 Dy2 135.5(4) . . ?
C94 O11 Dy2 136.6(5) . . ?
C96 O12 Dy2 135.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.089
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1062452'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C59 H41 Dy N4 O6), C7 H8'
_chemical_formula_sum            'C125 H90 Dy2 N8 O12'
_chemical_formula_weight         2221.06

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   25.036(5)
_cell_length_b                   19.728(5)
_cell_length_c                   25.887(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.839(14)
_cell_angle_gamma                90.00
_cell_volume                     10978(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4496
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43248
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19334
_reflns_number_gt                14599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+15.8414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19334
_refine_ls_number_parameters     1357
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.007
_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
C1 C -0.3076(3) -0.3240(3) -0.4099(3) 0.0535(14) Uani 1 1 d . . .
C2 C -0.3062(3) -0.3613(4) -0.3644(3) 0.080(2) Uani 1 1 d . . .
H2 H -0.3432 -0.3743 -0.3671 0.096 Uiso 1 1 calc R . .
C1W C -0.7375(4) 0.0598(6) -0.7391(5) 0.068(4) Uani 0.50 1 d PGD . .
H1W H -0.7444 0.0329 -0.7136 0.081 Uiso 0.50 1 calc PR . .
C2W C -0.7374(4) 0.0307(4) -0.7880(6) 0.096(6) Uani 0.50 1 d PGD . .
H2W H -0.7443 -0.0156 -0.7951 0.115 Uiso 0.50 1 calc PR . .
C3W C -0.7270(4) 0.0708(7) -0.8261(4) 0.077(4) Uani 0.50 1 d PGD . .
H3W H -0.7270 0.0514 -0.8588 0.093 Uiso 0.50 1 calc PR . .
C4W C -0.7167(4) 0.1400(7) -0.8154(5) 0.112(7) Uani 0.50 1 d PGD . .
H4W H -0.7098 0.1668 -0.8409 0.134 Uiso 0.50 1 calc PR . .
C5W C -0.7168(4) 0.1690(4) -0.7665(6) 0.081(5) Uani 0.50 1 d PGD . .
H5W H -0.7099 0.2153 -0.7593 0.098 Uiso 0.50 1 calc PR . .
C6W C -0.7272(4) 0.1289(6) -0.7284(4) 0.100(6) Uani 0.50 1 d PGD . .
C3 C -0.2505(4) -0.3794(5) -0.3150(4) 0.103(3) Uani 1 1 d . . .
H3 H -0.2501 -0.4036 -0.2840 0.124 Uiso 1 1 calc R . .
C4 C -0.1956(4) -0.3622(5) -0.3110(4) 0.101(3) Uani 1 1 d . . .
H4 H -0.1578 -0.3746 -0.2775 0.122 Uiso 1 1 calc R . .
C5 C -0.1971(4) -0.3265(5) -0.3569(4) 0.100(3) Uani 1 1 d . . .
H5 H -0.1601 -0.3163 -0.3555 0.120 Uiso 1 1 calc R . .
C6 C -0.2522(3) -0.3058(4) -0.4046(3) 0.077(2) Uani 1 1 d . . .
H6 H -0.2523 -0.2790 -0.4342 0.092 Uiso 1 1 calc R . .
C7 C -0.3667(3) -0.3028(3) -0.4646(2) 0.0458(12) Uani 1 1 d . . .
C8 C -0.4220(3) -0.3373(3) -0.4829(3) 0.0507(14) Uani 1 1 d . . .
H8 H -0.4208 -0.3741 -0.4599 0.061 Uiso 1 1 calc R . .
C9 C -0.5357(2) -0.3613(2) -0.5489(2) 0.0429(12) Uani 1 1 d . . .
C8W C 0.0543(6) -0.7141(6) -0.3509(4) 0.125(8) Uani 0.50 1 d PGD . .
C9W C -0.0044(5) -0.6905(9) -0.3665(4) 0.093(6) Uani 0.50 1 d PGD . .
H9W H -0.0358 -0.7210 -0.3735 0.111 Uiso 0.50 1 calc PR . .
C10W C -0.0163(5) -0.6212(9) -0.3717(4) 0.122(9) Uani 0.50 1 d PGD . .
H10W H -0.0556 -0.6054 -0.3821 0.147 Uiso 0.50 1 calc PR . .
C11W C 0.0305(8) -0.5756(7) -0.3612(5) 0.123(8) Uani 0.50 1 d PGD . .
H11W H 0.0226 -0.5293 -0.3647 0.148 Uiso 0.50 1 calc PR . .
C12W C 0.0892(6) -0.5993(8) -0.3456(4) 0.138(10) Uani 0.50 1 d PGD . .
H12W H 0.1205 -0.5687 -0.3387 0.165 Uiso 0.50 1 calc PR . .
C13W C 0.1011(4) -0.6685(8) -0.3405(4) 0.095(6) Uani 0.50 1 d PGD . .
H13W H 0.1404 -0.6843 -0.3301 0.114 Uiso 0.50 1 calc PR . .
C10 C -0.5359(3) -0.4154(3) -0.5145(3) 0.0524(14) Uani 1 1 d . . .
H10 H -0.4998 -0.4257 -0.4784 0.063 Uiso 1 1 calc R . .
C11 C -0.5884(3) -0.4541(3) -0.5328(3) 0.0642(17) Uani 1 1 d . . .
H11 H -0.5873 -0.4902 -0.5092 0.077 Uiso 1 1 calc R . .
C12 C -0.6419(3) -0.4394(4) -0.5854(3) 0.0699(19) Uani 1 1 d . . .
H12 H -0.6772 -0.4660 -0.5980 0.084 Uiso 1 1 calc R . .
C13 C -0.6438(3) -0.3854(4) -0.6197(3) 0.0713(19) Uani 1 1 d . . .
H13 H -0.6808 -0.3745 -0.6547 0.086 Uiso 1 1 calc R . .
C14 C -0.5907(3) -0.3472(3) -0.6020(3) 0.0574(15) Uani 1 1 d . . .
H14 H -0.5920 -0.3116 -0.6262 0.069 Uiso 1 1 calc R . .
C15 C -0.4794(2) -0.3203(3) -0.5335(2) 0.0428(12) Uani 1 1 d . . .
C14W C 0.0624(11) -0.7822(8) -0.3448(9) 0.136(9) Uani 0.50 1 d PD . .
H14A H 0.1043 -0.7932 -0.3339 0.204 Uiso 0.50 1 calc PR . .
H14B H 0.0338 -0.8039 -0.3822 0.204 Uiso 0.50 1 calc PR . .
H14C H 0.0549 -0.7978 -0.3140 0.204 Uiso 0.50 1 calc PR . .
C16 C -0.6137(3) -0.2598(3) -0.7943(2) 0.0524(14) Uani 1 1 d . . .
H16 H -0.5881 -0.2232 -0.7892 0.063 Uiso 1 1 calc R . .
C15W C -0.7233(13) 0.1695(12) -0.6815(9) 0.179(12) Uani 0.50 1 d PD . .
H15A H -0.7305 0.1418 -0.6551 0.269 Uiso 0.50 1 calc PR . .
H15B H -0.7541 0.2046 -0.6983 0.269 Uiso 0.50 1 calc PR . .
H15C H -0.6827 0.1895 -0.6592 0.269 Uiso 0.50 1 calc PR . .
C17 C -0.6743(3) -0.2604(4) -0.8416(3) 0.0636(17) Uani 1 1 d . . .
H17 H -0.6892 -0.2246 -0.8688 0.076 Uiso 1 1 calc R . .
C18 C -0.7132(3) -0.3142(4) -0.8488(3) 0.0695(19) Uani 1 1 d . . .
H18 H -0.7542 -0.3146 -0.8806 0.083 Uiso 1 1 calc R . .
C19 C -0.6908(3) -0.3663(4) -0.8088(3) 0.0698(18) Uani 1 1 d . . .
H19 H -0.7169 -0.4021 -0.8129 0.084 Uiso 1 1 calc R . .
C20 C -0.6292(3) -0.3668(3) -0.7617(3) 0.0611(16) Uani 1 1 d . . .
H20 H -0.6141 -0.4034 -0.7353 0.073 Uiso 1 1 calc R . .
C21 C -0.5908(3) -0.3136(3) -0.7542(2) 0.0451(12) Uani 1 1 d . . .
C22 C -0.5247(3) -0.3118(3) -0.7031(2) 0.0464(13) Uani 1 1 d . . .
C23 C -0.4919(3) -0.3730(3) -0.6813(3) 0.0542(14) Uani 1 1 d . . .
H23 H -0.5131 -0.4134 -0.6974 0.065 Uiso 1 1 calc R . .
C24 C -0.4297(3) -0.3763(3) -0.6374(3) 0.0526(14) Uani 1 1 d . . .
C25 C -0.3962(3) -0.4425(3) -0.6244(3) 0.0598(16) Uani 1 1 d . . .
C26 C -0.3461(4) -0.4536(4) -0.5674(4) 0.079(2) Uani 1 1 d . . .
H26 H -0.3348 -0.4205 -0.5380 0.095 Uiso 1 1 calc R . .
C27 C -0.3120(4) -0.5138(5) -0.5533(5) 0.101(3) Uani 1 1 d . . .
H27 H -0.2785 -0.5209 -0.5146 0.121 Uiso 1 1 calc R . .
C28 C -0.3279(5) -0.5613(4) -0.5961(6) 0.115(3) Uani 1 1 d . . .
H28 H -0.3052 -0.6014 -0.5866 0.138 Uiso 1 1 calc R . .
C29 C -0.3772(5) -0.5516(4) -0.6539(5) 0.102(3) Uani 1 1 d . . .
H29 H -0.3873 -0.5844 -0.6833 0.122 Uiso 1 1 calc R . .
C30 C -0.4117(4) -0.4922(3) -0.6678(4) 0.076(2) Uani 1 1 d . . .
H30 H -0.4454 -0.4856 -0.7065 0.092 Uiso 1 1 calc R . .
C31 C -0.4509(3) -0.1098(3) -0.7814(3) 0.0671(17) Uani 1 1 d . . .
H31 H -0.4798 -0.1352 -0.7772 0.080 Uiso 1 1 calc R . .
C32 C -0.4702(4) -0.0731(4) -0.8335(3) 0.077(2) Uani 1 1 d . . .
H32 H -0.5116 -0.0741 -0.8644 0.093 Uiso 1 1 calc R . .
C33 C -0.4272(4) -0.0350(3) -0.8389(3) 0.0695(19) Uani 1 1 d . . .
H33 H -0.4398 -0.0101 -0.8738 0.083 Uiso 1 1 calc R . .
C34 C -0.3671(4) -0.0334(3) -0.7942(3) 0.0676(18) Uani 1 1 d . . .
H34 H -0.3387 -0.0069 -0.7983 0.081 Uiso 1 1 calc R . .
C35 C -0.3475(3) -0.0707(3) -0.7430(3) 0.0603(16) Uani 1 1 d . . .
H35 H -0.3057 -0.0701 -0.7129 0.072 Uiso 1 1 calc R . .
C36 C -0.3895(3) -0.1094(3) -0.7353(3) 0.0491(13) Uani 1 1 d . . .
C37 C -0.3705(3) -0.1484(3) -0.6789(2) 0.0490(13) Uani 1 1 d . . .
C38 C -0.3104(3) -0.1764(3) -0.6475(3) 0.0547(14) Uani 1 1 d . . .
H38 H -0.2853 -0.1726 -0.6641 0.066 Uiso 1 1 calc R . .
C39 C -0.2866(3) -0.2098(3) -0.5924(3) 0.0495(13) Uani 1 1 d . . .
C40 C -0.2233(3) -0.2416(4) -0.5630(3) 0.0628(16) Uani 1 1 d . . .
C41 C -0.2141(4) -0.2991(4) -0.5303(3) 0.085(2) Uani 1 1 d . . .
H41 H -0.2463 -0.3163 -0.5262 0.102 Uiso 1 1 calc R . .
C42 C -0.1578(5) -0.3320(6) -0.5032(5) 0.130(4) Uani 1 1 d . . .
H42 H -0.1519 -0.3712 -0.4809 0.156 Uiso 1 1 calc R . .
C43 C -0.1114(5) -0.3071(8) -0.5094(6) 0.145(5) Uani 1 1 d . . .
H43 H -0.0729 -0.3287 -0.4900 0.174 Uiso 1 1 calc R . .
C44 C -0.1191(5) -0.2523(7) -0.5424(5) 0.131(4) Uani 1 1 d . . .
H44 H -0.0866 -0.2364 -0.5465 0.158 Uiso 1 1 calc R . .
C45 C -0.1761(4) -0.2189(5) -0.5708(4) 0.099(3) Uani 1 1 d . . .
H45 H -0.1822 -0.1814 -0.5951 0.119 Uiso 1 1 calc R . .
C46 C -0.0056(3) -0.4334(4) -0.2228(4) 0.087(2) Uani 1 1 d . . .
H46 H 0.0085 -0.4399 -0.1822 0.104 Uiso 1 1 calc R . .
C47 C -0.0488(4) -0.4774(5) -0.2643(5) 0.114(3) Uani 1 1 d . . .
H47 H -0.0638 -0.5129 -0.2516 0.137 Uiso 1 1 calc R . .
C48 C -0.0693(4) -0.4697(6) -0.3229(5) 0.120(3) Uani 1 1 d . . .
H48 H -0.0988 -0.4994 -0.3509 0.143 Uiso 1 1 calc R . .
C49 C -0.0468(5) -0.4181(6) -0.3413(4) 0.122(4) Uani 1 1 d . . .
H49 H -0.0609 -0.4131 -0.3820 0.147 Uiso 1 1 calc R . .
C50 C -0.0036(4) -0.3733(4) -0.3008(4) 0.095(3) Uani 1 1 d . . .
H50 H 0.0117 -0.3387 -0.3141 0.113 Uiso 1 1 calc R . .
C51 C 0.0173(3) -0.3796(3) -0.2398(3) 0.0650(17) Uani 1 1 d . . .
C52 C 0.0656(3) -0.3348(3) -0.1929(3) 0.0599(16) Uani 1 1 d . . .
C53 C 0.0881(3) -0.2795(3) -0.2089(3) 0.0652(17) Uani 1 1 d . . .
H53 H 0.0711 -0.2711 -0.2497 0.078 Uiso 1 1 calc R . .
C54 C 0.1337(3) -0.2363(3) -0.1690(3) 0.0607(16) Uani 1 1 d . . .
C55 C 0.1523(3) -0.1772(4) -0.1924(3) 0.0723(19) Uani 1 1 d . . .
C56 C 0.1527(4) -0.1810(5) -0.2452(4) 0.094(3) Uani 1 1 d . . .
H56 H 0.1398 -0.2208 -0.2676 0.113 Uiso 1 1 calc R . .
C57 C 0.1720(5) -0.1268(7) -0.2662(6) 0.128(4) Uani 1 1 d . . .
H57 H 0.1726 -0.1308 -0.3017 0.153 Uiso 1 1 calc R . .
C58 C 0.1898(5) -0.0680(6) -0.2344(6) 0.126(5) Uani 1 1 d . . .
H58 H 0.2018 -0.0312 -0.2486 0.151 Uiso 1 1 calc R . .
C59 C 0.1903(4) -0.0629(4) -0.1815(5) 0.103(3) Uani 1 1 d . . .
H59 H 0.2026 -0.0224 -0.1600 0.123 Uiso 1 1 calc R . .
C60 C 0.1725(3) -0.1181(4) -0.1591(4) 0.082(2) Uani 1 1 d . . .
H60 H 0.1742 -0.1148 -0.1224 0.099 Uiso 1 1 calc R . .
C61 C 0.2577(3) -0.3306(4) -0.1928(4) 0.076(2) Uani 1 1 d . . .
H61 H 0.2842 -0.3180 -0.1530 0.091 Uiso 1 1 calc R . .
C62 C 0.2660(4) -0.3037(5) -0.2397(5) 0.097(3) Uani 1 1 d . . .
H62 H 0.2980 -0.2731 -0.2300 0.116 Uiso 1 1 calc R . .
C63 C 0.2286(6) -0.3219(5) -0.2965(5) 0.116(3) Uani 1 1 d . . .
H63 H 0.2353 -0.3046 -0.3261 0.139 Uiso 1 1 calc R . .
C64 C 0.1815(6) -0.3647(5) -0.3116(4) 0.120(4) Uani 1 1 d . . .
H64 H 0.1551 -0.3760 -0.3518 0.144 Uiso 1 1 calc R . .
C65 C 0.1718(4) -0.3922(4) -0.2679(3) 0.087(2) Uani 1 1 d . . .
H65 H 0.1392 -0.4224 -0.2790 0.105 Uiso 1 1 calc R . .
C66 C 0.2103(3) -0.3751(3) -0.2077(3) 0.0560(15) Uani 1 1 d . . .
C67 C 0.1983(3) -0.4006(3) -0.1605(2) 0.0471(13) Uani 1 1 d . . .
C68 C 0.1648(3) -0.4600(3) -0.1695(2) 0.0490(13) Uani 1 1 d . . .
H68 H 0.1502 -0.4830 -0.2056 0.059 Uiso 1 1 calc R . .
C69 C 0.1514(2) -0.4873(3) -0.1271(2) 0.0463(12) Uani 1 1 d . . .
C70 C 0.1238(3) -0.5562(3) -0.1362(3) 0.0523(14) Uani 1 1 d . . .
C71 C 0.1284(5) -0.5907(4) -0.0883(4) 0.103(3) Uani 1 1 d . . .
H71 H 0.1485 -0.5705 -0.0505 0.124 Uiso 1 1 calc R . .
C72 C 0.1037(6) -0.6552(5) -0.0950(5) 0.137(5) Uani 1 1 d . . .
H72 H 0.1073 -0.6773 -0.0616 0.165 Uiso 1 1 calc R . .
C73 C 0.0753(5) -0.6860(5) -0.1474(5) 0.112(3) Uani 1 1 d . . .
H73 H 0.0590 -0.7293 -0.1515 0.135 Uiso 1 1 calc R . .
C74 C 0.0707(6) -0.6536(5) -0.1938(5) 0.141(5) Uani 1 1 d . . .
H74 H 0.0512 -0.6750 -0.2311 0.169 Uiso 1 1 calc R . .
C75 C 0.0938(5) -0.5890(5) -0.1894(4) 0.119(4) Uani 1 1 d . . .
H75 H 0.0885 -0.5676 -0.2237 0.143 Uiso 1 1 calc R . .
C76 C 0.1573(4) -0.1232(4) 0.0265(4) 0.087(2) Uani 1 1 d . . .
H76 H 0.1918 -0.1358 0.0243 0.105 Uiso 1 1 calc R . .
C77 C 0.1468(5) -0.0554(4) 0.0322(5) 0.115(3) Uani 1 1 d . . .
H77 H 0.1743 -0.0226 0.0339 0.138 Uiso 1 1 calc R . .
C78 C 0.0957(6) -0.0364(5) 0.0354(5) 0.120(4) Uani 1 1 d . . .
H78 H 0.0889 0.0089 0.0401 0.144 Uiso 1 1 calc R . .
C79 C 0.0569(5) -0.0832(6) 0.0317(5) 0.119(4) Uani 1 1 d . . .
H79 H 0.0219 -0.0706 0.0331 0.143 Uiso 1 1 calc R . .
C80 C 0.0666(4) -0.1498(4) 0.0258(4) 0.094(3) Uani 1 1 d . . .
H80 H 0.0377 -0.1817 0.0228 0.113 Uiso 1 1 calc R . .
C81 C 0.1175(3) -0.1710(4) 0.0242(3) 0.0660(17) Uani 1 1 d . . .
C82 C 0.1295(3) -0.2436(3) 0.0167(3) 0.0582(15) Uani 1 1 d . . .
C83 C 0.1041(3) -0.2958(4) 0.0335(3) 0.0692(18) Uani 1 1 d . . .
H83 H 0.0798 -0.2841 0.0498 0.083 Uiso 1 1 calc R . .
C84 C 0.1129(3) -0.3644(4) 0.0275(3) 0.0668(17) Uani 1 1 d . . .
C85 C 0.0910(3) -0.4174(3) 0.0541(3) 0.085(2) Uani 1 1 d G . .
C86 C 0.0507(4) -0.4021(3) 0.0745(4) 0.134(4) Uani 1 1 d G . .
H86 H 0.0366 -0.3579 0.0718 0.161 Uiso 1 1 calc R . .
C87 C 0.0317(4) -0.4528(5) 0.0987(4) 0.162(5) Uani 1 1 d G . .
H87 H 0.0047 -0.4426 0.1124 0.195 Uiso 1 1 calc R . .
C88 C 0.0529(5) -0.5188(4) 0.1027(4) 0.177(6) Uani 1 1 d G . .
H88 H 0.0401 -0.5527 0.1189 0.212 Uiso 1 1 calc R . .
C89 C 0.0932(6) -0.5341(3) 0.0823(6) 0.240(10) Uani 1 1 d G . .
H89 H 0.1086 -0.5777 0.0851 0.288 Uiso 1 1 calc R . .
C90 C 0.2929(4) -0.2176(3) -0.0175(3) 0.074(2) Uani 1 1 d . . .
H90 H 0.2577 -0.1964 -0.0481 0.088 Uiso 1 1 calc R . .
C91 C 0.3485(4) -0.1834(4) 0.0088(4) 0.083(2) Uani 1 1 d . . .
H91 H 0.3503 -0.1401 -0.0044 0.100 Uiso 1 1 calc R . .
C92 C 0.4010(4) -0.2126(3) 0.0540(3) 0.0686(18) Uani 1 1 d . . .
H92 H 0.4388 -0.1897 0.0722 0.082 Uiso 1 1 calc R . .
C93 C 0.3965(3) -0.2773(3) 0.0722(3) 0.0508(13) Uani 1 1 d . . .
C94 C 0.3386(3) -0.3096(3) 0.0433(2) 0.0446(12) Uani 1 1 d . . .
C95 C 0.3326(3) -0.3772(3) 0.0612(2) 0.0443(12) Uani 1 1 d . . .
C96 C 0.3846(3) -0.4107(3) 0.1074(2) 0.0464(13) Uani 1 1 d . . .
C97 C 0.3761(3) -0.4761(3) 0.1226(3) 0.0570(15) Uani 1 1 d . . .
H97 H 0.4094 -0.5003 0.1526 0.068 Uiso 1 1 calc R . .
C98 C 0.3179(3) -0.5038(3) 0.0926(3) 0.0622(17) Uani 1 1 d . . .
H98 H 0.3113 -0.5475 0.1017 0.075 Uiso 1 1 calc R . .
C99 C 0.2689(3) -0.4667(3) 0.0486(3) 0.0597(16) Uani 1 1 d . . .
H99 H 0.2295 -0.4863 0.0293 0.072 Uiso 1 1 calc R . .
C100 C 0.4494(3) -0.3113(3) 0.1210(3) 0.0562(15) Uani 1 1 d . . .
C101 C 0.4439(3) -0.3773(3) 0.1370(2) 0.0522(14) Uani 1 1 d . . .
C102 C 0.5466(4) -0.3767(5) 0.2081(3) 0.081(2) Uani 1 1 d . . .
H102 H 0.5821 -0.3980 0.2383 0.098 Uiso 1 1 calc R . .
C103 C 0.5513(4) -0.3103(5) 0.1927(4) 0.090(2) Uani 1 1 d . . .
H103 H 0.5895 -0.2884 0.2141 0.108 Uiso 1 1 calc R . .
C104 C -0.2992(3) -0.0514(3) -0.4440(3) 0.0672(17) Uani 1 1 d . . .
H104 H -0.2580 -0.0509 -0.4127 0.081 Uiso 1 1 calc R . .
C105 C -0.3367(3) 0.0030(3) -0.4533(3) 0.0616(16) Uani 1 1 d . . .
H105 H -0.3215 0.0411 -0.4288 0.074 Uiso 1 1 calc R . .
C106 C -0.3980(3) 0.0003(3) -0.5000(2) 0.0475(13) Uani 1 1 d . . .
C107 C -0.4189(3) -0.0585(2) -0.5353(2) 0.0421(12) Uani 1 1 d . . .
C108 C -0.4831(3) -0.0640(2) -0.5838(2) 0.0420(12) Uani 1 1 d . . .
C109 C -0.5247(3) -0.0109(3) -0.5955(2) 0.0465(13) Uani 1 1 d . . .
C110 C -0.5848(3) -0.0180(3) -0.6421(3) 0.0590(15) Uani 1 1 d . . .
H110 H -0.6136 0.0167 -0.6514 0.071 Uiso 1 1 calc R . .
C111 C -0.6019(3) -0.0765(3) -0.6746(3) 0.0678(17) Uani 1 1 d . . .
H111 H -0.6425 -0.0820 -0.7064 0.081 Uiso 1 1 calc R . .
C112 C -0.5587(3) -0.1279(3) -0.6601(3) 0.0604(16) Uani 1 1 d . . .
H112 H -0.5714 -0.1678 -0.6824 0.073 Uiso 1 1 calc R . .
C113 C -0.4412(3) 0.0555(3) -0.5128(3) 0.0494(14) Uani 1 1 d . . .
C114 C -0.5023(3) 0.0500(3) -0.5585(3) 0.0495(14) Uani 1 1 d . . .
C115 C -0.4601(4) 0.1603(3) -0.4906(4) 0.071(2) Uani 1 1 d . . .
H115 H -0.4469 0.1998 -0.4678 0.085 Uiso 1 1 calc R . .
C116 C -0.5218(4) 0.1557(3) -0.5362(4) 0.071(2) Uani 1 1 d . . .
H116 H -0.5483 0.1919 -0.5429 0.085 Uiso 1 1 calc R . .
C117 C -0.3228(3) -0.1073(3) -0.4812(3) 0.0580(15) Uani 1 1 d . . .
H117 H -0.2964 -0.1437 -0.4743 0.070 Uiso 1 1 calc R . .
C118 C 0.1093(8) -0.4812(5) 0.0576(8) 0.192(7) Uani 1 1 d G . .
H118 H 0.1349 -0.4913 0.0423 0.230 Uiso 1 1 calc R . .
Dy1 Dy -0.419436(12) -0.217640(12) -0.592399(11) 0.04123(9) Uani 1 1 d . . .
Dy2 Dy 0.180976(13) -0.341351(13) -0.053757(12) 0.04906(9) Uani 1 1 d . . .
N1 N -0.3816(2) -0.1115(2) -0.5265(2) 0.0459(10) Uani 1 1 d . . .
N2 N -0.5000(2) -0.1223(2) -0.61576(19) 0.0444(10) Uani 1 1 d . . .
N3 N 0.2748(2) -0.4044(2) 0.03226(19) 0.0475(11) Uani 1 1 d . . .
N4 N 0.2870(2) -0.2801(2) -0.0009(2) 0.0531(12) Uani 1 1 d . . .
N5 N 0.5042(3) -0.2771(3) 0.1494(3) 0.0761(16) Uani 1 1 d . . .
N6 N 0.4937(3) -0.4105(3) 0.1813(2) 0.0677(14) Uani 1 1 d . . .
N7 N -0.4195(3) 0.1120(2) -0.4778(2) 0.0620(14) Uani 1 1 d . . .
N8 N -0.5444(3) 0.1002(2) -0.5713(2) 0.0624(13) Uani 1 1 d . . .
O1 O -0.48621(17) -0.27102(18) -0.56730(16) 0.0471(9) Uani 1 1 d . . .
O2 O -0.36293(17) -0.25274(19) -0.49294(17) 0.0530(9) Uani 1 1 d . . .
O3 O -0.39727(19) -0.3273(2) -0.60559(19) 0.0595(10) Uani 1 1 d . . .
O4 O -0.50168(18) -0.25364(18) -0.68364(16) 0.0500(9) Uani 1 1 d . . .
O5 O -0.41080(18) -0.15366(19) -0.66353(17) 0.0527(9) Uani 1 1 d . . .
O6 O -0.31544(18) -0.2160(2) -0.56511(17) 0.0542(10) Uani 1 1 d . . .
O7 O 0.1409(2) -0.3857(2) 0.0023(2) 0.0724(13) Uani 1 1 d . . .
O8 O 0.1657(2) -0.2539(2) -0.0027(2) 0.0681(12) Uani 1 1 d . . .
O10 O 0.1617(2) -0.2424(2) -0.1126(2) 0.0681(12) Uani 1 1 d . . .
O11 O 0.16400(19) -0.45780(19) -0.07947(16) 0.0546(10) Uani 1 1 d . . .
O12 O 0.22156(18) -0.36523(19) -0.11334(17) 0.0520(9) Uani 1 1 d . . .
O14 O 0.0842(2) -0.3502(2) -0.1387(2) 0.0620(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.371(9) . ?
C1 C2 1.374(9) . ?
C1 C7 1.491(8) . ?
C2 C3 1.370(10) . ?
C2 H2 0.9300 . ?
C1W C2W 1.3900 . ?
C1W C6W 1.3900 . ?
C1W H1W 0.9300 . ?
C2W C3W 1.3900 . ?
C2W H2W 0.9300 . ?
C3W C4W 1.3900 . ?
C3W H3W 0.9300 . ?
C4W C5W 1.3900 . ?
C4W H4W 0.9300 . ?
C5W C6W 1.3900 . ?
C5W H5W 0.9300 . ?
C6W C15W 1.414(14) . ?
C3 C4 1.369(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.262(6) . ?
C7 C8 1.390(8) . ?
C8 C15 1.400(8) . ?
C8 H8 0.9300 . ?
C9 C14 1.387(8) . ?
C9 C10 1.392(8) . ?
C9 C15 1.493(7) . ?
C8W C14W 1.356(14) . ?
C8W C9W 1.3900 . ?
C8W C13W 1.3900 . ?
C9W C10W 1.3900 . ?
C9W H9W 0.9300 . ?
C10W C11W 1.3900 . ?
C10W H10W 0.9300 . ?
C11W C12W 1.3900 . ?
C11W H11W 0.9300 . ?
C12W C13W 1.3900 . ?
C12W H12W 0.9300 . ?
C13W H13W 0.9300 . ?
C10 C11 1.375(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O1 1.260(6) . ?
C14W H14A 0.9600 . ?
C14W H14B 0.9600 . ?
C14W H14C 0.9600 . ?
C16 C17 1.377(9) . ?
C16 C21 1.385(8) . ?
C16 H16 0.9300 . ?
C15W H15A 0.9600 . ?
C15W H15B 0.9600 . ?
C15W H15C 0.9600 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.498(8) . ?
C22 O4 1.268(6) . ?
C22 C23 1.405(8) . ?
C23 C24 1.380(8) . ?
C23 H23 0.9300 . ?
C24 O3 1.259(7) . ?
C24 C25 1.494(8) . ?
C25 C26 1.378(10) . ?
C25 C30 1.388(9) . ?
C26 C27 1.398(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.347(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.380(9) . ?
C31 C32 1.383(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.349(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.496(8) . ?
C37 O5 1.265(7) . ?
C37 C38 1.405(8) . ?
C38 C39 1.397(8) . ?
C38 H38 0.9300 . ?
C39 O6 1.247(6) . ?
C39 C40 1.500(8) . ?
C40 C41 1.362(10) . ?
C40 C45 1.375(10) . ?
C41 C42 1.372(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.346(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.329(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.375(11) . ?
C46 C51 1.381(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.337(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.363(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.487(9) . ?
C52 O14 1.266(7) . ?
C52 C53 1.384(9) . ?
C53 C54 1.375(9) . ?
C53 H53 0.9300 . ?
C54 O10 1.259(7) . ?
C54 C55 1.494(9) . ?
C55 C56 1.374(11) . ?
C55 C60 1.384(11) . ?
C56 C57 1.392(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.359(16) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(15) . ?
C58 H58 0.9300 . ?
C59 C60 1.410(11) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.363(9) . ?
C61 C62 1.433(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.325(13) . ?
C62 H62 0.9300 . ?
C63 C64 1.335(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.383(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.488(8) . ?
C67 O12 1.260(6) . ?
C67 C68 1.390(8) . ?
C68 C69 1.407(7) . ?
C68 H68 0.9300 . ?
C69 O11 1.249(6) . ?
C69 C70 1.488(8) . ?
C70 C75 1.347(9) . ?
C70 C71 1.366(9) . ?
C71 C72 1.388(11) . ?
C71 H71 0.9300 . ?
C72 C73 1.313(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.313(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.380(12) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.352(10) . ?
C76 C77 1.386(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.374(13) . ?
C77 H77 0.9300 . ?
C78 C79 1.308(13) . ?
C78 H78 0.9300 . ?
C79 C80 1.359(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.361(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.497(9) . ?
C82 O8 1.257(7) . ?
C82 C83 1.392(9) . ?
C83 C84 1.393(9) . ?
C83 H83 0.9300 . ?
C84 O7 1.249(8) . ?
C84 C85 1.500(8) . ?
C85 C86 1.3900 . ?
C85 C118 1.328(11) . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87 0.9300 . ?
C88 C89 1.3900 . ?
C88 H88 0.9300 . ?
C89 C118 1.387(11) . ?
C89 H89 0.9300 . ?
C90 N4 1.336(7) . ?
C90 C91 1.374(10) . ?
C90 H90 0.9300 . ?
C91 C92 1.360(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.384(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.399(8) . ?
C93 C100 1.444(9) . ?
C94 N4 1.343(7) . ?
C94 C95 1.446(7) . ?
C95 N3 1.354(7) . ?
C95 C96 1.401(8) . ?
C96 C97 1.397(8) . ?
C96 C101 1.436(8) . ?
C97 C98 1.364(9) . ?
C97 H97 0.9300 . ?
C98 C99 1.381(9) . ?
C98 H98 0.9300 . ?
C99 N3 1.332(7) . ?
C99 H99 0.9300 . ?
C100 N5 1.358(8) . ?
C100 C101 1.393(8) . ?
C101 N6 1.353(8) . ?
C102 N6 1.319(9) . ?
C102 C103 1.393(12) . ?
C102 H102 0.9300 . ?
C103 N5 1.311(10) . ?
C103 H103 0.9300 . ?
C104 C105 1.363(9) . ?
C104 C117 1.382(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.385(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.402(7) . ?
C106 C113 1.448(8) . ?
C107 N1 1.342(7) . ?
C107 C108 1.450(7) . ?
C108 N2 1.351(6) . ?
C108 C109 1.398(7) . ?
C109 C110 1.370(8) . ?
C109 C114 1.460(8) . ?
C110 C111 1.360(8) . ?
C110 H110 0.9300 . ?
C111 C112 1.386(9) . ?
C111 H111 0.9300 . ?
C112 N2 1.327(7) . ?
C112 H112 0.9300 . ?
C113 N7 1.361(7) . ?
C113 C114 1.377(8) . ?
C114 N8 1.356(7) . ?
C115 N7 1.305(9) . ?
C115 C116 1.385(10) . ?
C115 H115 0.9300 . ?
C116 N8 1.348(8) . ?
C116 H116 0.9300 . ?
C117 N1 1.333(7) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
Dy1 O3 2.303(4) . ?
Dy1 O4 2.310(4) . ?
Dy1 O2 2.319(4) . ?
Dy1 O6 2.322(4) . ?
Dy1 O5 2.332(4) . ?
Dy1 O1 2.332(4) . ?
Dy1 N1 2.556(4) . ?
Dy1 N2 2.592(4) . ?
Dy2 O12 2.289(4) . ?
Dy2 O14 2.297(4) . ?
Dy2 O7 2.319(4) . ?
Dy2 O8 2.321(4) . ?
Dy2 O10 2.368(4) . ?
Dy2 O11 2.369(4) . ?
Dy2 N4 2.580(5) . ?
Dy2 N3 2.581(5) . ?

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
C6 C1 C2 118.3(6) . . ?
C6 C1 C7 118.8(6) . . ?
C2 C1 C7 122.9(6) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2W C1W C6W 120.0 . . ?
C2W C1W H1W 120.0 . . ?
C6W C1W H1W 120.0 . . ?
C3W C2W C1W 120.0 . . ?
C3W C2W H2W 120.0 . . ?
C1W C2W H2W 120.0 . . ?
C2W C3W C4W 120.0 . . ?
C2W C3W H3W 120.0 . . ?
C4W C3W H3W 120.0 . . ?
C5W C4W C3W 120.0 . . ?
C5W C4W H4W 120.0 . . ?
C3W C4W H4W 120.0 . . ?
C4W C5W C6W 120.0 . . ?
C4W C5W H5W 120.0 . . ?
C6W C5W H5W 120.0 . . ?
C5W C6W C1W 120.0 . . ?
C5W C6W C15W 109.4(14) . . ?
C1W C6W C15W 130.6(14) . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.1(7) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 C8 123.0(5) . . ?
O2 C7 C1 116.0(5) . . ?
C8 C7 C1 121.1(5) . . ?
C7 C8 C15 124.5(5) . . ?
C7 C8 H8 117.8 . . ?
C15 C8 H8 117.8 . . ?
C14 C9 C10 117.4(5) . . ?
C14 C9 C15 118.6(5) . . ?
C10 C9 C15 123.9(5) . . ?
C14W C8W C9W 116.1(12) . . ?
C14W C8W C13W 123.9(12) . . ?
C9W C8W C13W 120.0 . . ?
C10W C9W C8W 120.0 . . ?
C10W C9W H9W 120.0 . . ?
C8W C9W H9W 120.0 . . ?
C9W C10W C11W 120.0 . . ?
C9W C10W H10W 120.0 . . ?
C11W C10W H10W 120.0 . . ?
C12W C11W C10W 120.0 . . ?
C12W C11W H11W 120.0 . . ?
C10W C11W H11W 120.0 . . ?
C13W C12W C11W 120.0 . . ?
C13W C12W H12W 120.0 . . ?
C11W C12W H12W 120.0 . . ?
C12W C13W C8W 120.0 . . ?
C12W C13W H13W 120.0 . . ?
C8W C13W H13W 120.0 . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.9(6) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O1 C15 C8 122.9(5) . . ?
O1 C15 C9 117.3(5) . . ?
C8 C15 C9 119.7(5) . . ?
C8W C14W H14A 109.5 . . ?
C8W C14W H14B 109.5 . . ?
H14A C14W H14B 109.5 . . ?
C8W C14W H14C 109.5 . . ?
H14A C14W H14C 109.5 . . ?
H14B C14W H14C 109.5 . . ?
C17 C16 C21 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C21 C16 H16 119.9 . . ?
C6W C15W H15A 109.5 . . ?
C6W C15W H15B 109.5 . . ?
H15A C15W H15B 109.5 . . ?
C6W C15W H15C 109.5 . . ?
H15A C15W H15C 109.5 . . ?
H15B C15W H15C 109.5 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 119.4(6) . . ?
C20 C21 C22 121.3(5) . . ?
C16 C21 C22 119.3(5) . . ?
O4 C22 C23 124.4(5) . . ?
O4 C22 C21 116.3(5) . . ?
C23 C22 C21 119.3(5) . . ?
C24 C23 C22 123.5(5) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
O3 C24 C23 125.4(5) . . ?
O3 C24 C25 115.1(6) . . ?
C23 C24 C25 119.5(5) . . ?
C26 C25 C30 118.5(6) . . ?
C26 C25 C24 118.5(6) . . ?
C30 C25 C24 122.9(6) . . ?
C25 C26 C27 120.9(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.5(9) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.3(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 120.5(8) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C36 C31 C32 121.1(6) . . ?
C36 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 118.0(5) . . ?
C31 C36 C37 119.7(5) . . ?
C35 C36 C37 122.3(6) . . ?
O5 C37 C38 125.1(5) . . ?
O5 C37 C36 116.3(5) . . ?
C38 C37 C36 118.6(5) . . ?
C39 C38 C37 123.1(5) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
O6 C39 C38 123.9(5) . . ?
O6 C39 C40 116.0(5) . . ?
C38 C39 C40 120.1(5) . . ?
C41 C40 C45 118.5(7) . . ?
C41 C40 C39 117.6(6) . . ?
C45 C40 C39 123.6(6) . . ?
C40 C41 C42 121.0(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 119.2(11) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 121.6(10) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.9(10) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.6(9) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C51 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C51 C46 H46 119.2 . . ?
C48 C47 C46 120.4(10) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.6(9) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 121.3(9) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 119.9(9) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 117.1(7) . . ?
C46 C51 C52 119.5(6) . . ?
C50 C51 C52 123.3(7) . . ?
O14 C52 C53 123.0(6) . . ?
O14 C52 C51 116.4(6) . . ?
C53 C52 C51 120.5(6) . . ?
C54 C53 C52 124.9(6) . . ?
C54 C53 H53 117.5 . . ?
C52 C53 H53 117.5 . . ?
O10 C54 C53 124.4(6) . . ?
O10 C54 C55 116.2(6) . . ?
C53 C54 C55 119.4(6) . . ?
C56 C55 C60 118.6(7) . . ?
C56 C55 C54 121.7(7) . . ?
C60 C55 C54 119.6(7) . . ?
C55 C56 C57 121.8(10) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 119.4(12) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 120.1(10) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 120.8(10) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 119.1(9) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C66 C61 C62 118.8(8) . . ?
C66 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 120.4(9) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 120.7(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 118.4(6) . . ?
C61 C66 C67 119.9(6) . . ?
C65 C66 C67 121.6(6) . . ?
O12 C67 C68 124.6(5) . . ?
O12 C67 C66 114.9(5) . . ?
C68 C67 C66 120.5(5) . . ?
C67 C68 C69 123.9(5) . . ?
C67 C68 H68 118.1 . . ?
C69 C68 H68 118.1 . . ?
O11 C69 C68 123.4(5) . . ?
O11 C69 C70 116.4(5) . . ?
C68 C69 C70 120.2(5) . . ?
C75 C70 C71 115.6(6) . . ?
C75 C70 C69 124.8(6) . . ?
C71 C70 C69 119.6(5) . . ?
C70 C71 C72 121.2(8) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C73 C72 C71 121.6(9) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 117.9(9) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 H73 121.0 . . ?
C73 C74 C75 122.5(9) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C70 C75 C74 121.2(8) . . ?
C70 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C81 C76 C77 120.1(9) . . ?
C81 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 120.2(10) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 118.8(9) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 121.5(9) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C79 C80 C81 121.6(9) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C76 C81 C80 117.7(7) . . ?
C76 C81 C82 118.7(6) . . ?
C80 C81 C82 123.5(7) . . ?
O8 C82 C83 122.9(6) . . ?
O8 C82 C81 116.2(6) . . ?
C83 C82 C81 120.8(6) . . ?
C82 C83 C84 124.1(6) . . ?
C82 C83 H83 118.0 . . ?
C84 C83 H83 118.0 . . ?
O7 C84 C83 123.2(6) . . ?
O7 C84 C85 116.1(6) . . ?
C83 C84 C85 120.6(6) . . ?
C86 C85 C118 118.2(5) . . ?
C86 C85 C84 122.0(5) . . ?
C118 C85 C84 119.9(7) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C118 C89 C88 116.8(5) . . ?
C118 C89 H89 121.6 . . ?
C88 C89 H89 121.6 . . ?
N4 C90 C91 123.0(7) . . ?
N4 C90 H90 118.5 . . ?
C91 C90 H90 118.5 . . ?
C92 C91 C90 120.2(6) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C91 C92 C93 118.2(6) . . ?
C91 C92 H92 120.9 . . ?
C93 C92 H92 120.9 . . ?
C92 C93 C94 118.7(6) . . ?
C92 C93 C100 122.0(6) . . ?
C94 C93 C100 119.3(5) . . ?
N4 C94 C93 122.6(5) . . ?
N4 C94 C95 117.5(5) . . ?
C93 C94 C95 119.9(5) . . ?
N3 C95 C96 123.2(5) . . ?
N3 C95 C94 116.5(5) . . ?
C96 C95 C94 120.3(5) . . ?
C97 C96 C95 117.8(5) . . ?
C97 C96 C101 122.6(5) . . ?
C95 C96 C101 119.6(5) . . ?
C98 C97 C96 118.8(6) . . ?
C98 C97 H97 120.6 . . ?
C96 C97 H97 120.6 . . ?
C97 C98 C99 119.7(5) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
N3 C99 C98 123.6(6) . . ?
N3 C99 H99 118.2 . . ?
C98 C99 H99 118.2 . . ?
N5 C100 C101 121.9(6) . . ?
N5 C100 C93 117.4(6) . . ?
C101 C100 C93 120.6(6) . . ?
N6 C101 C100 121.1(6) . . ?
N6 C101 C96 118.8(6) . . ?
C100 C101 C96 120.1(5) . . ?
N6 C102 C103 122.2(7) . . ?
N6 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
N5 C103 C102 122.9(8) . . ?
N5 C103 H103 118.5 . . ?
C102 C103 H103 118.5 . . ?
C105 C104 C117 119.7(6) . . ?
C105 C104 H104 120.2 . . ?
C117 C104 H104 120.2 . . ?
C104 C105 C106 118.6(5) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.7 . . ?
C105 C106 C107 118.4(5) . . ?
C105 C106 C113 122.3(5) . . ?
C107 C106 C113 119.2(5) . . ?
N1 C107 C106 122.7(5) . . ?
N1 C107 C108 117.0(4) . . ?
C106 C107 C108 120.3(5) . . ?
N2 C108 C109 122.7(5) . . ?
N2 C108 C107 117.1(5) . . ?
C109 C108 C107 120.3(5) . . ?
C110 C109 C108 118.4(5) . . ?
C110 C109 C114 122.7(5) . . ?
C108 C109 C114 118.8(5) . . ?
C111 C110 C109 119.0(6) . . ?
C111 C110 H110 120.5 . . ?
C109 C110 H110 120.5 . . ?
C110 C111 C112 119.9(6) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
N2 C112 C111 122.5(5) . . ?
N2 C112 H112 118.7 . . ?
C111 C112 H112 118.7 . . ?
N7 C113 C114 121.6(6) . . ?
N7 C113 C106 117.8(6) . . ?
C114 C113 C106 120.6(5) . . ?
N8 C114 C113 122.3(5) . . ?
N8 C114 C109 116.9(6) . . ?
C113 C114 C109 120.8(5) . . ?
N7 C115 C116 123.4(6) . . ?
N7 C115 H115 118.3 . . ?
C116 C115 H115 118.3 . . ?
N8 C116 C115 121.8(6) . . ?
N8 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
N1 C117 C104 123.2(6) . . ?
N1 C117 H117 118.4 . . ?
C104 C117 H117 118.4 . . ?
C89 C118 C85 124.9(9) . . ?
C89 C118 H118 117.5 . . ?
C85 C118 H118 117.5 . . ?
O3 Dy1 O4 73.48(14) . . ?
O3 Dy1 O2 80.08(14) . . ?
O4 Dy1 O2 139.49(13) . . ?
O3 Dy1 O6 74.94(14) . . ?
O4 Dy1 O6 126.01(14) . . ?
O2 Dy1 O6 73.48(13) . . ?
O3 Dy1 O5 105.34(14) . . ?
O4 Dy1 O5 75.75(13) . . ?
O2 Dy1 O5 141.97(13) . . ?
O6 Dy1 O5 71.91(13) . . ?
O3 Dy1 O1 83.03(14) . . ?
O4 Dy1 O1 75.85(13) . . ?
O2 Dy1 O1 70.86(13) . . ?
O6 Dy1 O1 140.66(13) . . ?
O5 Dy1 O1 146.53(13) . . ?
O3 Dy1 N1 146.46(14) . . ?
O4 Dy1 N1 139.95(13) . . ?
O2 Dy1 N1 72.35(14) . . ?
O6 Dy1 N1 79.13(14) . . ?
O5 Dy1 N1 86.06(14) . . ?
O1 Dy1 N1 104.90(13) . . ?
O3 Dy1 N2 149.89(14) . . ?
O4 Dy1 N2 78.78(13) . . ?
O2 Dy1 N2 115.76(14) . . ?
O6 Dy1 N2 132.67(14) . . ?
O5 Dy1 N2 78.41(13) . . ?
O1 Dy1 N2 79.02(13) . . ?
N1 Dy1 N2 62.58(14) . . ?
O12 Dy2 O14 87.34(15) . . ?
O12 Dy2 O7 145.93(14) . . ?
O14 Dy2 O7 89.33(16) . . ?
O12 Dy2 O8 142.79(14) . . ?
O14 Dy2 O8 101.62(16) . . ?
O7 Dy2 O8 70.93(15) . . ?
O12 Dy2 O10 75.57(15) . . ?
O14 Dy2 O10 71.29(15) . . ?
O7 Dy2 O10 134.66(17) . . ?
O8 Dy2 O10 73.46(16) . . ?
O12 Dy2 O11 71.87(13) . . ?
O14 Dy2 O11 73.01(14) . . ?
O7 Dy2 O11 74.74(14) . . ?
O8 Dy2 O11 145.34(14) . . ?
O10 Dy2 O11 132.09(14) . . ?
O12 Dy2 N4 76.24(14) . . ?
O14 Dy2 N4 146.80(14) . . ?
O7 Dy2 N4 120.22(16) . . ?
O8 Dy2 N4 76.99(15) . . ?
O10 Dy2 N4 76.70(15) . . ?
O11 Dy2 N4 126.24(14) . . ?
O12 Dy2 N3 87.73(14) . . ?
O14 Dy2 N3 146.74(14) . . ?
O7 Dy2 N3 76.84(16) . . ?
O8 Dy2 N3 102.09(15) . . ?
O10 Dy2 N3 138.41(15) . . ?
O11 Dy2 N3 74.19(13) . . ?
N4 Dy2 N3 62.28(14) . . ?
C117 N1 C107 117.3(5) . . ?
C117 N1 Dy1 120.2(4) . . ?
C107 N1 Dy1 122.5(3) . . ?
C112 N2 C108 117.4(5) . . ?
C112 N2 Dy1 121.8(4) . . ?
C108 N2 Dy1 120.8(3) . . ?
C99 N3 C95 116.8(5) . . ?
C99 N3 Dy2 121.2(4) . . ?
C95 N3 Dy2 121.9(3) . . ?
C90 N4 C94 117.2(6) . . ?
C90 N4 Dy2 121.0(4) . . ?
C94 N4 Dy2 121.8(3) . . ?
C103 N5 C100 115.6(7) . . ?
C102 N6 C101 116.2(6) . . ?
C115 N7 C113 115.8(6) . . ?
C116 N8 C114 114.9(6) . . ?
C15 O1 Dy1 132.9(3) . . ?
C7 O2 Dy1 133.9(3) . . ?
C24 O3 Dy1 134.0(4) . . ?
C22 O4 Dy1 132.1(3) . . ?
C37 O5 Dy1 134.8(4) . . ?
C39 O6 Dy1 135.4(4) . . ?
C84 O7 Dy2 137.6(4) . . ?
C82 O8 Dy2 135.3(4) . . ?
C54 O10 Dy2 129.3(4) . . ?
C69 O11 Dy2 130.4(3) . . ?
C67 O12 Dy2 128.5(4) . . ?
C52 O14 Dy2 130.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1062453'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H43 Dy N4 O6'
_chemical_formula_sum            'C63 H43 Dy N4 O6'
_chemical_formula_weight         1114.52

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.188(5)
_cell_length_b                   22.423(5)
_cell_length_c                   41.216(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.394(9)
_cell_angle_gamma                90.00
_cell_volume                     11079(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4504
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45295
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19532
_reflns_number_gt                14204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1135P)²+57.2066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19532
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.82808(4) 0.04931(2) 0.270828(11) 0.06345(18) Uani 1 1 d . . .
O1 O 0.7827(6) 0.0723(3) 0.32312(16) 0.0651(18) Uani 1 1 d . . .
O2 O 0.6400(6) 0.0681(3) 0.26542(17) 0.0688(19) Uani 1 1 d . . .
O3 O 0.8601(8) -0.0385(4) 0.29726(19) 0.087(2) Uani 1 1 d . . .
O4 O 0.7387(7) -0.0237(4) 0.23550(18) 0.084(2) Uani 1 1 d . . .
O5 O 1.0040(6) 0.0678(3) 0.30149(16) 0.0694(19) Uani 1 1 d . . .
O6 O 0.9581(7) 0.0315(4) 0.23661(17) 0.083(2) Uani 1 1 d . . .
N1 N 0.8300(6) 0.1640(4) 0.27615(18) 0.058(2) Uani 1 1 d . . .
N2 N 0.7598(7) 0.1105(4) 0.21818(18) 0.061(2) Uani 1 1 d . . .
C1 C 0.6327(13) -0.1036(6) 0.2095(3) 0.087(3) Uani 1 1 d U . .
C2 C 0.7127(9) -0.0779(5) 0.2384(3) 0.065(3) Uani 1 1 d . . .
C3 C 0.7506(10) -0.1115(5) 0.2658(3) 0.074(3) Uani 1 1 d . . .
H3 H 0.7269 -0.1509 0.2657 0.088 Uiso 1 1 calc R . .
C4 C 0.8232(9) -0.0908(5) 0.2942(2) 0.064(3) Uani 1 1 d . . .
C5 C 0.8611(8) -0.1305(5) 0.3235(3) 0.062(3) Uani 1 1 d . . .
C6 C 0.9366(11) -0.1078(6) 0.3493(3) 0.086(4) Uani 1 1 d . . .
H6 H 0.9641 -0.0693 0.3481 0.103 Uiso 1 1 calc R . .
C7 C 0.4805(11) 0.1259(6) 0.2565(3) 0.081(3) Uani 1 1 d . . .
C8 C 0.4250(14) 0.1770(8) 0.2621(4) 0.113(5) Uani 1 1 d . . .
H8 H 0.4496 0.1985 0.2814 0.136 Uiso 1 1 calc R . .
C9 C 0.5833(9) 0.1040(5) 0.2789(3) 0.063(3) Uani 1 1 d . . .
C10 C 0.6114(10) 0.1216(5) 0.3114(3) 0.069(3) Uani 1 1 d . . .
H10 H 0.5627 0.1467 0.3198 0.083 Uiso 1 1 calc R . .
C11 C 0.7104(10) 0.1035(5) 0.3325(3) 0.066(3) Uani 1 1 d . . .
C12 C 0.7309(10) 0.1220(5) 0.3683(3) 0.073(3) Uani 1 1 d . . .
C13 C 0.7284(10) 0.0839(5) 0.1891(2) 0.070(3) Uani 1 1 d . . .
H13 H 0.7546 0.0456 0.1863 0.083 Uiso 1 1 calc R . .
C14 C 0.6582(10) 0.1105(5) 0.1625(2) 0.072(3) Uani 1 1 d . . .
H14 H 0.6380 0.0901 0.1427 0.086 Uiso 1 1 calc R . .
C15 C 0.6203(9) 0.1662(5) 0.1659(2) 0.065(3) Uani 1 1 d . . .
H15 H 0.5742 0.1849 0.1484 0.078 Uiso 1 1 calc R . .
C16 C 0.6515(8) 0.1960(4) 0.1965(2) 0.053(2) Uani 1 1 d . . .
C17 C 0.7217(8) 0.1661(4) 0.2213(2) 0.054(2) Uani 1 1 d . . .
C18 C 0.7620(9) 0.1956(5) 0.2529(2) 0.060(3) Uani 1 1 d . . .
C19 C 0.7281(8) 0.2541(4) 0.2580(2) 0.053(2) Uani 1 1 d . . .
C21 C 0.7701(10) 0.2809(5) 0.2883(3) 0.069(3) Uani 1 1 d . . .
H21 H 0.7479 0.3192 0.2929 0.083 Uiso 1 1 calc R . .
C22 C 0.8459(11) 0.2493(5) 0.3113(3) 0.076(3) Uani 1 1 d . . .
H22 H 0.8797 0.2671 0.3309 0.091 Uiso 1 1 calc R . .
C23 C 0.8696(9) 0.1916(5) 0.3045(2) 0.067(3) Uani 1 1 d . . .
H23 H 0.9164 0.1702 0.3208 0.080 Uiso 1 1 calc R . .
N4 N 0.6216(7) 0.3408(4) 0.2374(2) 0.063(2) Uani 1 1 d . . .
C25 C 0.6149(8) 0.2564(4) 0.2017(2) 0.054(2) Uani 1 1 d . . .
C26 C 0.6515(8) 0.2848(5) 0.2319(2) 0.058(2) Uani 1 1 d . . .
N3 N 0.5405(7) 0.2818(4) 0.17740(19) 0.063(2) Uani 1 1 d . . .
C28 C 0.5107(9) 0.3384(5) 0.1825(2) 0.062(3) Uani 1 1 d . . .
C29 C 1.0225(15) -0.0197(7) 0.1843(3) 0.107(4) Uani 1 1 d U . .
H29 H 0.9475 -0.0101 0.1826 0.129 Uiso 1 1 calc R . .
C30 C 1.0993(12) -0.0096(5) 0.2130(3) 0.079(3) Uani 1 1 d U . .
C31 C 1.0582(10) 0.0178(5) 0.2416(3) 0.064(3) Uani 1 1 d . . .
C32 C 1.1314(9) 0.0261(5) 0.2709(3) 0.065(3) Uani 1 1 d . . .
H32 H 1.2054 0.0148 0.2719 0.078 Uiso 1 1 calc R . .
C33 C 1.1007(9) 0.0505(4) 0.2992(2) 0.056(2) Uani 1 1 d . . .
C34 C 1.1865(8) 0.0545(4) 0.3303(2) 0.056(2) Uani 1 1 d . . .
C35 C 1.1528(10) 0.0480(5) 0.3600(3) 0.072(3) Uani 1 1 d . . .
H35 H 1.0770 0.0456 0.3605 0.086 Uiso 1 1 calc R . .
C36 C 1.2278(11) 0.0448(6) 0.3889(3) 0.091(4) Uani 1 1 d . . .
H36 H 1.2026 0.0398 0.4087 0.110 Uiso 1 1 calc R . .
C37 C 1.3770(10) 0.0570(6) 0.3593(4) 0.086(4) Uani 1 1 d . . .
H37 H 1.4528 0.0603 0.3588 0.103 Uiso 1 1 calc R . .
C38 C 1.3012(11) 0.0599(5) 0.3305(3) 0.074(3) Uani 1 1 d . . .
H38 H 1.3261 0.0656 0.3107 0.089 Uiso 1 1 calc R . .
C39 C 0.9724(12) -0.1436(8) 0.3778(3) 0.099(5) Uani 1 1 d . . .
H39 H 1.0240 -0.1287 0.3953 0.118 Uiso 1 1 calc R . .
C40 C 0.9298(12) -0.2007(8) 0.3790(4) 0.094(5) Uani 1 1 d . . .
H40 H 0.9524 -0.2245 0.3975 0.113 Uiso 1 1 calc R . .
C41 C 0.8215(12) -0.1874(7) 0.3258(3) 0.093(4) Uani 1 1 d . . .
H41 H 0.7708 -0.2030 0.3083 0.111 Uiso 1 1 calc R . .
C42 C 0.5519(9) 0.3679(5) 0.2124(3) 0.064(3) Uani 1 1 d . . .
C43 C 0.5152(11) 0.4275(5) 0.2163(3) 0.079(3) Uani 1 1 d . . .
H43 H 0.5384 0.4472 0.2363 0.095 Uiso 1 1 calc R . .
C44 C 0.4476(12) 0.4554(6) 0.1917(4) 0.090(4) Uani 1 1 d . . .
H44 H 0.4277 0.4949 0.1943 0.108 Uiso 1 1 calc R . .
C45 C 0.4060(12) 0.4253(6) 0.1617(4) 0.090(4) Uani 1 1 d . . .
H45 H 0.3580 0.4448 0.1450 0.109 Uiso 1 1 calc R . .
C46 C 0.4363(10) 0.3685(6) 0.1575(3) 0.074(3) Uani 1 1 d . . .
H46 H 0.4079 0.3488 0.1379 0.089 Uiso 1 1 calc R . .
C47 C 1.3424(13) 0.0491(7) 0.3888(4) 0.106(5) Uani 1 1 d . . .
H47 H 1.3938 0.0466 0.4084 0.127 Uiso 1 1 calc R . .
C48 C 0.8545(16) -0.2216(7) 0.3531(4) 0.111(5) Uani 1 1 d . . .
H48 H 0.8252 -0.2597 0.3540 0.133 Uiso 1 1 calc R . .
C49 C 0.5850(17) -0.1578(8) 0.2095(4) 0.137(5) Uani 1 1 d U . .
H49 H 0.6060 -0.1821 0.2279 0.164 Uiso 1 1 calc R . .
C50 C 0.4405(13) 0.0939(7) 0.2288(4) 0.113(5) Uani 1 1 d . . .
H50 H 0.4754 0.0584 0.2250 0.135 Uiso 1 1 calc R . .
C51 C 1.0653(17) -0.0455(7) 0.1579(4) 0.123(5) Uani 1 1 d U . .
H51 H 1.0177 -0.0499 0.1377 0.148 Uiso 1 1 calc R . .
C52 C 1.1676(18) -0.0634(7) 0.1604(4) 0.118(4) Uani 1 1 d U . .
H52 H 1.1885 -0.0823 0.1423 0.142 Uiso 1 1 calc R . .
C53 C 0.8410(14) 0.1145(6) 0.3867(3) 0.098(4) Uani 1 1 d . . .
H53 H 0.8954 0.0982 0.3761 0.117 Uiso 1 1 calc R . .
C54 C 0.6514(13) 0.1461(7) 0.3837(4) 0.106(5) Uani 1 1 d . . .
H54 H 0.5793 0.1528 0.3724 0.127 Uiso 1 1 calc R . .
Dy2 Dy 0.69583(4) 0.257267(19) 0.065754(11) 0.05366(16) Uani 1 1 d . . .
O7 O 0.8692(6) 0.2532(3) 0.05058(17) 0.0655(18) Uani 1 1 d . . .
O8 O 0.7428(6) 0.3524(3) 0.05119(17) 0.0622(17) Uani 1 1 d . . .
O11 O 0.5606(6) 0.2027(3) 0.08500(18) 0.0658(18) Uani 1 1 d . . .
O12 O 0.5418(6) 0.3199(3) 0.06718(18) 0.0649(18) Uani 1 1 d . . .
O10 O 0.7089(7) 0.1594(3) 0.04678(19) 0.073(2) Uani 1 1 d . . .
O9 O 0.6043(6) 0.2539(3) 0.01244(17) 0.0624(17) Uani 1 1 d . . .
N7 N 0.7458(6) 0.3127(3) 0.12135(18) 0.0503(18) Uani 1 1 d . . .
N8 N 0.8255(6) 0.2032(3) 0.11422(19) 0.0521(18) Uani 1 1 d . . .
C55 C 0.4539(14) 0.2036(7) -0.0664(4) 0.110(5) Uani 1 1 d . . .
H55 H 0.4797 0.1647 -0.0674 0.132 Uiso 1 1 calc R . .
C56 C 1.0557(12) 0.2005(6) 0.0361(4) 0.101(5) Uani 1 1 d . . .
H56 H 1.0132 0.1807 0.0493 0.121 Uiso 1 1 calc R . .
C57 C 1.0186(10) 0.2962(6) 0.2571(3) 0.076(3) Uani 1 1 d . . .
C58 C 1.0562(10) 0.2361(6) 0.2542(3) 0.079(3) Uani 1 1 d . . .
N6 N 1.0219(8) 0.2041(4) 0.2260(2) 0.077(3) Uani 1 1 d . . .
C59 C 0.9557(8) 0.2323(4) 0.2020(2) 0.056(2) Uani 1 1 d . . .
C60 C 0.9180(8) 0.2912(4) 0.2047(2) 0.057(2) Uani 1 1 d . . .
N5 N 0.9517(8) 0.3224(4) 0.2320(2) 0.070(2) Uani 1 1 d . . .
C61 C 0.9254(8) 0.2010(4) 0.1706(2) 0.054(2) Uani 1 1 d . . .
C62 C 0.9626(11) 0.1446(5) 0.1658(3) 0.076(3) Uani 1 1 d . . .
H62 H 1.0059 0.1240 0.1830 0.091 Uiso 1 1 calc R . .
C63 C 0.9354(12) 0.1191(5) 0.1354(3) 0.085(4) Uani 1 1 d . . .
H63 H 0.9612 0.0812 0.1317 0.103 Uiso 1 1 calc R . .
C64 C 0.8701(9) 0.1493(4) 0.1103(3) 0.065(3) Uani 1 1 d . . .
H64 H 0.8559 0.1319 0.0895 0.078 Uiso 1 1 calc R . .
C65 C 0.8523(8) 0.2287(4) 0.1442(2) 0.047(2) Uani 1 1 d . . .
C66 C 0.8443(8) 0.3192(4) 0.1778(2) 0.050(2) Uani 1 1 d . . .
C67 C 0.8133(8) 0.2880(4) 0.1479(2) 0.0451(19) Uani 1 1 d . . .
C68 C 0.8011(10) 0.3768(5) 0.1797(2) 0.066(3) Uani 1 1 d . . .
H68 H 0.8186 0.3986 0.1991 0.079 Uiso 1 1 calc R . .
C69 C 0.7339(9) 0.4005(4) 0.1532(3) 0.065(3) Uani 1 1 d . . .
H69 H 0.7052 0.4387 0.1542 0.078 Uiso 1 1 calc R . .
C70 C 0.7079(8) 0.3676(4) 0.1243(3) 0.059(2) Uani 1 1 d . . .
H70 H 0.6618 0.3847 0.1063 0.070 Uiso 1 1 calc R . .
C71 C 1.0240(8) 0.2565(4) 0.0248(2) 0.053(2) Uani 1 1 d . . .
C72 C 0.9269(9) 0.2858(4) 0.0351(2) 0.055(2) Uani 1 1 d . . .
C73 C 0.8159(8) 0.3756(4) 0.0373(2) 0.050(2) Uani 1 1 d . . .
C74 C 0.9027(9) 0.3454(4) 0.0282(2) 0.060(2) Uani 1 1 d . . .
H74 H 0.9490 0.3663 0.0166 0.072 Uiso 1 1 calc R . .
C75 C 0.7995(9) 0.4408(4) 0.0298(2) 0.055(2) Uani 1 1 d . . .
C76 C 0.6963(11) 0.4649(5) 0.0260(2) 0.069(3) Uani 1 1 d . . .
H76 H 0.6363 0.4405 0.0282 0.082 Uiso 1 1 calc R . .
C77 C 0.8863(10) 0.4798(5) 0.0277(3) 0.071(3) Uani 1 1 d . . .
H77 H 0.9591 0.4655 0.0309 0.085 Uiso 1 1 calc R . .
C78 C 0.8659(13) 0.5394(5) 0.0210(3) 0.080(4) Uani 1 1 d . . .
H78 H 0.9249 0.5650 0.0197 0.096 Uiso 1 1 calc R . .
C79 C 0.3086(14) 0.1518(8) 0.1079(5) 0.138(7) Uani 1 1 d . . .
H79 H 0.2828 0.1875 0.1152 0.165 Uiso 1 1 calc R . .
C80 C 0.3973(11) 0.1522(6) 0.0923(3) 0.079(3) Uani 1 1 d . . .
C81 C 0.4580(10) 0.2084(5) 0.0850(3) 0.069(3) Uani 1 1 d . . .
C82 C 0.3960(9) 0.2600(5) 0.0784(3) 0.071(3) Uani 1 1 d . . .
H82 H 0.3198 0.2584 0.0784 0.085 Uiso 1 1 calc R . .
C83 C 0.4426(8) 0.3144(4) 0.0716(2) 0.057(2) Uani 1 1 d . . .
C84 C 0.3754(8) 0.3703(5) 0.0694(2) 0.062(3) Uani 1 1 d . . .
C85 C 0.2637(12) 0.3717(7) 0.0723(4) 0.098(4) Uani 1 1 d . . .
H85 H 0.2256 0.3364 0.0745 0.117 Uiso 1 1 calc R . .
C86 C 0.5606(10) 0.2146(5) -0.0074(3) 0.066(3) Uani 1 1 d . . .
C87 C 0.4841(10) 0.2361(5) -0.0376(3) 0.071(3) Uani 1 1 d . . .
C88 C 0.3880(15) 0.2274(9) -0.0929(4) 0.127(6) Uani 1 1 d . . .
H88 H 0.3705 0.2052 -0.1122 0.153 Uiso 1 1 calc R . .
C89 C 0.4395(10) 0.2936(6) -0.0370(3) 0.079(3) Uani 1 1 d . . .
H89 H 0.4576 0.3163 -0.0179 0.095 Uiso 1 1 calc R . .
C90 C 0.3724(12) 0.3168(7) -0.0628(4) 0.097(4) Uani 1 1 d . . .
H90 H 0.3428 0.3548 -0.0616 0.117 Uiso 1 1 calc R . .
C91 C 0.3465(15) 0.2835(10) -0.0919(4) 0.129(6) Uani 1 1 d . . .
H91 H 0.3012 0.2997 -0.1104 0.155 Uiso 1 1 calc R . .
C92 C 0.5757(11) 0.1537(5) -0.0022(3) 0.083(4) Uani 1 1 d . . .
H92 H 0.5341 0.1277 -0.0171 0.100 Uiso 1 1 calc R . .
C93 C 0.6504(11) 0.1296(5) 0.0244(3) 0.078(3) Uani 1 1 d . . .
C94 C 0.4273(10) 0.4235(5) 0.0660(3) 0.074(3) Uani 1 1 d . . .
H94 H 0.5016 0.4240 0.0636 0.089 Uiso 1 1 calc R . .
C95 C 0.3691(13) 0.4765(6) 0.0663(3) 0.093(4) Uani 1 1 d . . .
H95 H 0.4060 0.5123 0.0644 0.112 Uiso 1 1 calc R . .
C96 C 0.7568(13) 0.5616(5) 0.0163(3) 0.081(4) Uani 1 1 d . . .
H96 H 0.7422 0.6016 0.0114 0.097 Uiso 1 1 calc R . .
C97 C 0.4409(13) 0.0983(6) 0.0845(3) 0.094(4) Uani 1 1 d . . .
H97 H 0.5057 0.0978 0.0756 0.113 Uiso 1 1 calc R . .
C98 C 1.0592(12) 0.3282(7) 0.2862(3) 0.100(4) Uani 1 1 d . . .
H98 H 1.0395 0.3679 0.2882 0.120 Uiso 1 1 calc R . .
C99 C 1.1268(15) 0.3006(10) 0.3111(4) 0.123(6) Uani 1 1 d . . .
H99 H 1.1549 0.3224 0.3299 0.147 Uiso 1 1 calc R . .
C100 C 1.1202(12) 0.2092(7) 0.2815(3) 0.098(4) Uani 1 1 d . . .
H100 H 1.1388 0.1691 0.2808 0.117 Uiso 1 1 calc R . .
C101 C 0.2101(13) 0.4252(9) 0.0720(4) 0.112(5) Uani 1 1 d . . .
H101 H 0.1351 0.4258 0.0738 0.134 Uiso 1 1 calc R . .
C102 C 0.2639(16) 0.4779(8) 0.0691(4) 0.109(5) Uani 1 1 d . . .
H102 H 0.2265 0.5141 0.0692 0.130 Uiso 1 1 calc R . .
C103 C 0.6771(13) 0.5251(5) 0.0191(3) 0.085(4) Uani 1 1 d . . .
H103 H 0.6045 0.5395 0.0163 0.102 Uiso 1 1 calc R . .
C104 C 1.1563(17) 0.2416(10) 0.3098(4) 0.127(6) Uani 1 1 d . . .
H104 H 1.2003 0.2236 0.3280 0.152 Uiso 1 1 calc R . .
C105 C 0.6618(14) 0.0617(5) 0.0278(3) 0.099(5) Uani 1 1 d . . .
C106 C 1.2098(13) 0.2005(7) 0.0074(5) 0.116(6) Uani 1 1 d . . .
H106 H 1.2669 0.1804 -0.0002 0.139 Uiso 1 1 calc R . .
C107 C 1.0904(14) 0.2827(6) 0.0059(4) 0.110(5) Uani 1 1 d . . .
H107 H 1.0713 0.3206 -0.0024 0.132 Uiso 1 1 calc R . .
C108 C 0.4825(17) -0.1482(9) 0.1570(4) 0.136(5) Uani 1 1 d U . .
H108 H 0.4382 -0.1646 0.1384 0.163 Uiso 1 1 calc R . .
C109 C 1.1868(15) 0.2556(8) -0.0020(5) 0.129(7) Uani 1 1 d . . .
H109 H 1.2331 0.2765 -0.0136 0.155 Uiso 1 1 calc R . .
C110 C 1.2465(17) -0.0559(8) 0.1883(5) 0.129(5) Uani 1 1 d U . .
H110 H 1.3206 -0.0673 0.1899 0.154 Uiso 1 1 calc R . .
C111 C 0.2976(19) 0.0455(10) 0.1034(6) 0.144(8) Uani 1 1 d . . .
H111 H 0.2620 0.0098 0.1064 0.173 Uiso 1 1 calc R . .
C112 C 0.6414(17) 0.0237(6) 0.0021(4) 0.130(7) Uani 1 1 d . . .
H112 H 0.6146 0.0385 -0.0189 0.156 Uiso 1 1 calc R . .
C113 C 0.3889(19) 0.0446(7) 0.0899(5) 0.135(7) Uani 1 1 d . . .
H113 H 0.4178 0.0085 0.0840 0.162 Uiso 1 1 calc R . .
C114 C 0.6875(18) 0.0376(7) 0.0587(4) 0.136(7) Uani 1 1 d . . .
H114 H 0.6996 0.0628 0.0769 0.164 Uiso 1 1 calc R . .
C115 C 0.682(2) 0.1605(10) 0.4175(5) 0.144(8) Uani 1 1 d . . .
H115 H 0.6281 0.1761 0.4283 0.173 Uiso 1 1 calc R . .
C116 C 0.783(2) 0.1532(9) 0.4344(4) 0.145(8) Uani 1 1 d . . .
H116 H 0.7987 0.1630 0.4567 0.174 Uiso 1 1 calc R . .
C117 C 1.2044(16) -0.0294(8) 0.2138(4) 0.121(4) Uani 1 1 d U . .
H117 H 1.2539 -0.0249 0.2337 0.145 Uiso 1 1 calc R . .
C118 C 0.6958(17) -0.0239(7) 0.0636(6) 0.144(8) Uani 1 1 d . . .
H118 H 0.7085 -0.0397 0.0848 0.173 Uiso 1 1 calc R . .
C119 C 1.1513(15) 0.1720(7) 0.0282(5) 0.126(6) Uani 1 1 d . . .
H119 H 1.1737 0.1348 0.0370 0.152 Uiso 1 1 calc R . .
C120 C 0.5057(17) -0.1794(9) 0.1835(5) 0.144(6) Uani 1 1 d U . .
H120 H 0.4704 -0.2157 0.1853 0.173 Uiso 1 1 calc R . .
C121 C 0.2547(17) 0.0979(12) 0.1131(6) 0.166(9) Uani 1 1 d . . .
H121 H 0.1915 0.0978 0.1228 0.199 Uiso 1 1 calc R . .
C122 C 0.8696(18) 0.1302(8) 0.4188(4) 0.129(6) Uani 1 1 d . . .
H122 H 0.9423 0.1262 0.4302 0.154 Uiso 1 1 calc R . .
C123 C 0.6012(19) -0.0722(8) 0.1819(4) 0.155(6) Uani 1 1 d U . .
H123 H 0.6331 -0.0351 0.1797 0.186 Uiso 1 1 calc R . .
C124 C 0.659(2) -0.0361(7) 0.0065(5) 0.158(9) Uani 1 1 d . . .
H124 H 0.6534 -0.0606 -0.0120 0.190 Uiso 1 1 calc R . .
C125 C 0.3491(17) 0.1128(11) 0.2058(6) 0.166(9) Uani 1 1 d . . .
H125 H 0.3263 0.0921 0.1862 0.200 Uiso 1 1 calc R . .
C126 C 0.685(2) -0.0606(7) 0.0366(6) 0.151(8) Uani 1 1 d . . .
H126 H 0.6955 -0.1015 0.0391 0.181 Uiso 1 1 calc R . .
C127 C 0.2948(15) 0.1621(12) 0.2128(7) 0.157(9) Uani 1 1 d . . .
H127 H 0.2289 0.1729 0.1990 0.188 Uiso 1 1 calc R . .
C128 C 0.334(2) 0.1974(10) 0.2403(7) 0.163(9) Uani 1 1 d . . .
H128 H 0.3007 0.2336 0.2437 0.195 Uiso 1 1 calc R . .
C129 C 0.519(2) -0.0950(10) 0.1557(5) 0.169(7) Uani 1 1 d U . .
H129 H 0.4923 -0.0710 0.1377 0.202 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 O3 2.250(8) . ?
Dy1 O2 2.302(7) . ?
Dy1 O5 2.321(7) . ?
Dy1 O4 2.327(9) . ?
Dy1 O6 2.338(8) . ?
Dy1 O1 2.376(7) . ?
Dy1 N2 2.575(8) . ?
Dy1 N1 2.581(9) . ?
O1 C11 1.241(12) . ?
O2 C9 1.254(12) . ?
O3 C4 1.254(13) . ?
O4 C2 1.268(14) . ?
O5 C33 1.260(12) . ?
O6 C31 1.239(13) . ?
N1 C23 1.335(13) . ?
N1 C18 1.347(12) . ?
N2 C13 1.332(12) . ?
N2 C17 1.344(12) . ?
C1 C123 1.334(19) . ?
C1 C49 1.35(2) . ?
C1 C2 1.508(16) . ?
C2 C3 1.366(15) . ?
C3 C4 1.412(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.504(14) . ?
C5 C6 1.373(16) . ?
C5 C41 1.373(18) . ?
C6 C39 1.424(17) . ?
C6 H6 0.9300 . ?
C7 C50 1.36(2) . ?
C7 C8 1.371(19) . ?
C7 C9 1.498(16) . ?
C8 C128 1.37(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(15) . ?
C10 C11 1.415(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.510(15) . ?
C12 C54 1.361(18) . ?
C12 C53 1.426(18) . ?
C13 C14 1.398(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(13) . ?
C16 C25 1.453(13) . ?
C17 C18 1.466(13) . ?
C18 C19 1.403(14) . ?
C19 C21 1.395(14) . ?
C19 C26 1.465(13) . ?
C21 C22 1.394(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(15) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N4 C26 1.339(13) . ?
N4 C42 1.355(13) . ?
C25 N3 1.350(12) . ?
C25 C26 1.398(14) . ?
N3 C28 1.346(13) . ?
C28 C42 1.407(15) . ?
C28 C46 1.417(14) . ?
C29 C30 1.389(19) . ?
C29 C51 1.412(18) . ?
C29 H29 0.9300 . ?
C30 C117 1.35(2) . ?
C30 C31 1.493(14) . ?
C31 C32 1.378(15) . ?
C32 C33 1.398(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.505(14) . ?
C34 C35 1.366(14) . ?
C34 C38 1.401(15) . ?
C35 C36 1.366(16) . ?
C35 H35 0.9300 . ?
C36 C47 1.400(19) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(17) . ?
C37 C47 1.37(2) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.39(2) . ?
C39 H39 0.9300 . ?
C40 C48 1.36(2) . ?
C40 H40 0.9300 . ?
C41 C48 1.359(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.429(15) . ?
C43 C44 1.341(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.42(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.345(17) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C120 1.39(2) . ?
C49 H49 0.9300 . ?
C50 C125 1.39(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.30(2) . ?
C51 H51 0.9300 . ?
C52 C110 1.37(2) . ?
C52 H52 0.9300 . ?
C53 C122 1.356(18) . ?
C53 H53 0.9300 . ?
C54 C115 1.41(2) . ?
C54 H54 0.9300 . ?
Dy2 O9 2.279(7) . ?
Dy2 O11 2.305(7) . ?
Dy2 O7 2.311(7) . ?
Dy2 O8 2.315(6) . ?
Dy2 O10 2.344(7) . ?
Dy2 O12 2.353(7) . ?
Dy2 N7 2.581(8) . ?
Dy2 N8 2.611(8) . ?
O7 C72 1.265(11) . ?
O8 C73 1.256(11) . ?
O11 C81 1.256(13) . ?
O12 C83 1.260(11) . ?
O10 C93 1.254(13) . ?
O9 C86 1.254(12) . ?
N7 C70 1.328(11) . ?
N7 C67 1.363(11) . ?
N8 C64 1.346(12) . ?
N8 C65 1.349(11) . ?
C55 C88 1.344(19) . ?
C55 C87 1.387(16) . ?
C55 H55 0.9300 . ?
C56 C71 1.370(15) . ?
C56 C119 1.416(19) . ?
C56 H56 0.9300 . ?
C57 N5 1.334(15) . ?
C57 C98 1.408(16) . ?
C57 C58 1.435(18) . ?
C58 N6 1.364(15) . ?
C58 C100 1.388(16) . ?
N6 C59 1.319(13) . ?
C59 C60 1.411(14) . ?
C59 C61 1.462(13) . ?
C60 N5 1.325(12) . ?
C60 C66 1.439(13) . ?
C61 C62 1.369(14) . ?
C61 C65 1.418(13) . ?
C62 C63 1.362(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.365(15) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C67 1.429(12) . ?
C66 C68 1.403(14) . ?
C66 C67 1.407(12) . ?
C68 C69 1.351(14) . ?
C68 H68 0.9300 . ?
C69 C70 1.387(14) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C107 1.353(16) . ?
C71 C72 1.482(13) . ?
C72 C74 1.385(13) . ?
C73 C74 1.364(13) . ?
C73 C75 1.499(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.352(15) . ?
C75 C77 1.386(14) . ?
C76 C103 1.391(15) . ?
C76 H76 0.9300 . ?
C77 C78 1.379(15) . ?
C77 H77 0.9300 . ?
C78 C96 1.400(18) . ?
C78 H78 0.9300 . ?
C79 C80 1.353(18) . ?
C79 C121 1.41(2) . ?
C79 H79 0.9300 . ?
C80 C97 1.380(19) . ?
C80 C81 1.520(14) . ?
C81 C82 1.382(16) . ?
C82 C83 1.396(14) . ?
C82 H82 0.9300 . ?
C83 C84 1.490(14) . ?
C84 C94 1.369(15) . ?
C84 C85 1.389(16) . ?
C85 C101 1.36(2) . ?
C85 H85 0.9300 . ?
C86 C92 1.388(15) . ?
C86 C87 1.493(16) . ?
C87 C89 1.402(16) . ?
C88 C91 1.36(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.325(16) . ?
C89 H89 0.9300 . ?
C90 C91 1.40(2) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C93 1.399(16) . ?
C92 H92 0.9300 . ?
C93 C105 1.532(16) . ?
C94 C95 1.385(17) . ?
C94 H94 0.9300 . ?
C95 C102 1.31(2) . ?
C95 H95 0.9300 . ?
C96 C103 1.291(17) . ?
C96 H96 0.9300 . ?
C97 C113 1.398(19) . ?
C97 H97 0.9300 . ?
C98 C99 1.34(2) . ?
C98 H98 0.9300 . ?
C99 C104 1.38(2) . ?
C99 H99 0.9300 . ?
C100 C104 1.38(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.37(2) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C112 1.348(17) . ?
C105 C114 1.365(19) . ?
C106 C109 1.31(2) . ?
C106 C119 1.37(2) . ?
C106 H106 0.9300 . ?
C107 C109 1.411(19) . ?
C107 H107 0.9300 . ?
C108 C129 1.28(2) . ?
C108 C120 1.28(2) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 C117 1.385(19) . ?
C110 H110 0.9300 . ?
C111 C113 1.33(3) . ?
C111 C121 1.37(3) . ?
C111 H111 0.9300 . ?
C112 C124 1.37(2) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 C118 1.39(2) . ?
C114 H114 0.9300 . ?
C115 C116 1.31(3) . ?
C115 H115 0.9300 . ?
C116 C122 1.42(3) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C126 1.37(3) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C123 C129 1.43(2) . ?
C123 H123 0.9300 . ?
C124 C126 1.34(3) . ?
C124 H124 0.9300 . ?
C125 C127 1.35(3) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.39(3) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2 106.9(3) . . ?
O3 Dy1 O5 80.2(3) . . ?
O2 Dy1 O5 145.7(3) . . ?
O3 Dy1 O4 73.0(3) . . ?
O2 Dy1 O4 73.9(3) . . ?
O5 Dy1 O4 138.4(3) . . ?
O3 Dy1 O6 93.7(3) . . ?
O2 Dy1 O6 138.1(3) . . ?
O5 Dy1 O6 72.5(3) . . ?
O4 Dy1 O6 78.1(3) . . ?
O3 Dy1 O1 78.4(3) . . ?
O2 Dy1 O1 70.0(2) . . ?
O5 Dy1 O1 79.1(2) . . ?
O4 Dy1 O1 124.1(3) . . ?
O6 Dy1 O1 151.4(3) . . ?
O3 Dy1 N2 151.1(3) . . ?
O2 Dy1 N2 69.9(3) . . ?
O5 Dy1 N2 119.4(3) . . ?
O4 Dy1 N2 78.7(3) . . ?
O6 Dy1 N2 74.6(3) . . ?
O1 Dy1 N2 123.8(2) . . ?
O3 Dy1 N1 146.4(3) . . ?
O2 Dy1 N1 79.6(3) . . ?
O5 Dy1 N1 77.5(3) . . ?
O4 Dy1 N1 138.6(3) . . ?
O6 Dy1 N1 103.0(3) . . ?
O1 Dy1 N1 72.9(2) . . ?
N2 Dy1 N1 62.4(2) . . ?
C11 O1 Dy1 134.5(7) . . ?
C9 O2 Dy1 133.9(7) . . ?
C4 O3 Dy1 137.9(7) . . ?
C2 O4 Dy1 135.5(7) . . ?
C33 O5 Dy1 133.5(6) . . ?
C31 O6 Dy1 134.1(7) . . ?
C23 N1 C18 117.2(9) . . ?
C23 N1 Dy1 122.2(7) . . ?
C18 N1 Dy1 117.9(6) . . ?
C13 N2 C17 117.0(9) . . ?
C13 N2 Dy1 121.1(7) . . ?
C17 N2 Dy1 118.6(6) . . ?
C123 C1 C49 114.6(14) . . ?
C123 C1 C2 121.2(14) . . ?
C49 C1 C2 124.1(13) . . ?
O4 C2 C3 123.5(11) . . ?
O4 C2 C1 115.3(10) . . ?
C3 C2 C1 121.1(12) . . ?
C2 C3 C4 124.9(12) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
O3 C4 C3 123.4(10) . . ?
O3 C4 C5 114.9(10) . . ?
C3 C4 C5 121.7(11) . . ?
C6 C5 C41 119.0(11) . . ?
C6 C5 C4 117.9(11) . . ?
C41 C5 C4 123.1(11) . . ?
C5 C6 C39 119.6(14) . . ?
C5 C6 H6 120.2 . . ?
C39 C6 H6 120.2 . . ?
C50 C7 C8 117.9(14) . . ?
C50 C7 C9 118.5(12) . . ?
C8 C7 C9 123.6(13) . . ?
C7 C8 C128 122.1(18) . . ?
C7 C8 H8 119.0 . . ?
C128 C8 H8 119.0 . . ?
O2 C9 C10 123.6(10) . . ?
O2 C9 C7 113.9(10) . . ?
C10 C9 C7 122.5(11) . . ?
C9 C10 C11 123.5(10) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
O1 C11 C10 122.9(10) . . ?
O1 C11 C12 117.3(11) . . ?
C10 C11 C12 119.8(10) . . ?
C54 C12 C53 118.8(12) . . ?
C54 C12 C11 123.9(12) . . ?
C53 C12 C11 117.3(11) . . ?
N2 C13 C14 123.3(10) . . ?
N2 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 119.1(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.2(10) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 117.3(9) . . ?
C17 C16 C25 120.7(9) . . ?
C15 C16 C25 121.9(9) . . ?
N2 C17 C16 124.0(9) . . ?
N2 C17 C18 115.9(9) . . ?
C16 C17 C18 120.1(9) . . ?
N1 C18 C19 123.0(9) . . ?
N1 C18 C17 117.4(9) . . ?
C19 C18 C17 119.6(9) . . ?
C21 C19 C18 117.9(9) . . ?
C21 C19 C26 122.4(9) . . ?
C18 C19 C26 119.8(9) . . ?
C22 C21 C19 118.6(10) . . ?
C22 C21 H21 120.7 . . ?
C19 C21 H21 120.7 . . ?
C23 C22 C21 118.8(10) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N1 C23 C22 124.2(10) . . ?
N1 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C26 N4 C42 116.3(9) . . ?
N3 C25 C26 122.1(9) . . ?
N3 C25 C16 117.9(9) . . ?
C26 C25 C16 119.9(9) . . ?
N4 C26 C25 121.8(9) . . ?
N4 C26 C19 118.3(9) . . ?
C25 C26 C19 119.9(9) . . ?
C28 N3 C25 116.5(9) . . ?
N3 C28 C42 121.1(9) . . ?
N3 C28 C46 119.4(10) . . ?
C42 C28 C46 119.5(11) . . ?
C30 C29 C51 116.0(15) . . ?
C30 C29 H29 122.0 . . ?
C51 C29 H29 122.0 . . ?
C117 C30 C29 117.1(12) . . ?
C117 C30 C31 124.6(13) . . ?
C29 C30 C31 118.1(12) . . ?
O6 C31 C32 125.1(10) . . ?
O6 C31 C30 115.5(11) . . ?
C32 C31 C30 119.4(11) . . ?
C31 C32 C33 123.7(10) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
O5 C33 C32 125.3(10) . . ?
O5 C33 C34 115.6(8) . . ?
C32 C33 C34 119.0(9) . . ?
C35 C34 C38 117.7(10) . . ?
C35 C34 C33 118.8(10) . . ?
C38 C34 C33 123.3(10) . . ?
C36 C35 C34 121.6(12) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C47 120.4(13) . . ?
C35 C36 H36 119.8 . . ?
C47 C36 H36 119.8 . . ?
C38 C37 C47 120.5(13) . . ?
C38 C37 H37 119.7 . . ?
C47 C37 H37 119.7 . . ?
C37 C38 C34 121.3(12) . . ?
C37 C38 H38 119.4 . . ?
C34 C38 H38 119.4 . . ?
C40 C39 C6 119.3(14) . . ?
C40 C39 H39 120.3 . . ?
C6 C39 H39 120.3 . . ?
C48 C40 C39 119.4(13) . . ?
C48 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C48 C41 C5 121.7(15) . . ?
C48 C41 H41 119.1 . . ?
C5 C41 H41 119.1 . . ?
N4 C42 C28 122.1(10) . . ?
N4 C42 C43 119.8(11) . . ?
C28 C42 C43 118.0(10) . . ?
C44 C43 C42 120.8(13) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.7(13) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.0(12) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C28 120.8(12) . . ?
C45 C46 H46 119.6 . . ?
C28 C46 H46 119.6 . . ?
C37 C47 C36 118.5(13) . . ?
C37 C47 H47 120.7 . . ?
C36 C47 H47 120.7 . . ?
C41 C48 C40 120.9(16) . . ?
C41 C48 H48 119.5 . . ?
C40 C48 H48 119.5 . . ?
C1 C49 C120 123.6(17) . . ?
C1 C49 H49 118.2 . . ?
C120 C49 H49 118.2 . . ?
C7 C50 C125 122.2(17) . . ?
C7 C50 H50 118.9 . . ?
C125 C50 H50 118.9 . . ?
C52 C51 C29 123.4(17) . . ?
C52 C51 H51 118.3 . . ?
C29 C51 H51 118.3 . . ?
C51 C52 C110 123.2(15) . . ?
C51 C52 H52 118.4 . . ?
C110 C52 H52 118.4 . . ?
C122 C53 C12 122.5(15) . . ?
C122 C53 H53 118.7 . . ?
C12 C53 H53 118.7 . . ?
C12 C54 C115 117.6(17) . . ?
C12 C54 H54 121.2 . . ?
C115 C54 H54 121.2 . . ?
O9 Dy2 O11 93.3(3) . . ?
O9 Dy2 O7 92.9(3) . . ?
O11 Dy2 O7 144.8(2) . . ?
O9 Dy2 O8 83.2(2) . . ?
O11 Dy2 O8 143.5(2) . . ?
O7 Dy2 O8 71.6(2) . . ?
O9 Dy2 O10 72.4(2) . . ?
O11 Dy2 O10 73.4(3) . . ?
O7 Dy2 O10 75.7(3) . . ?
O8 Dy2 O10 137.8(3) . . ?
O9 Dy2 O12 77.9(2) . . ?
O11 Dy2 O12 71.6(2) . . ?
O7 Dy2 O12 143.4(2) . . ?
O8 Dy2 O12 72.1(2) . . ?
O10 Dy2 O12 132.0(3) . . ?
O9 Dy2 N7 150.2(2) . . ?
O11 Dy2 N7 91.1(2) . . ?
O7 Dy2 N7 100.3(2) . . ?
O8 Dy2 N7 75.9(2) . . ?
O10 Dy2 N7 136.7(2) . . ?
O12 Dy2 N7 75.6(2) . . ?
O9 Dy2 N8 147.7(2) . . ?
O11 Dy2 N8 82.1(2) . . ?
O7 Dy2 N8 74.5(2) . . ?
O8 Dy2 N8 118.8(2) . . ?
O10 Dy2 N8 75.7(2) . . ?
O12 Dy2 N8 129.3(2) . . ?
N7 Dy2 N8 62.0(2) . . ?
C72 O7 Dy2 137.1(6) . . ?
C73 O8 Dy2 136.9(6) . . ?
C81 O11 Dy2 136.0(7) . . ?
C83 O12 Dy2 137.4(6) . . ?
C93 O10 Dy2 133.0(7) . . ?
C86 O9 Dy2 136.8(7) . . ?
C70 N7 C67 118.2(8) . . ?
C70 N7 Dy2 119.8(6) . . ?
C67 N7 Dy2 121.9(5) . . ?
C64 N8 C65 117.0(8) . . ?
C64 N8 Dy2 121.8(6) . . ?
C65 N8 Dy2 121.2(5) . . ?
C88 C55 C87 120.9(14) . . ?
C88 C55 H55 119.5 . . ?
C87 C55 H55 119.5 . . ?
C71 C56 C119 122.0(13) . . ?
C71 C56 H56 119.0 . . ?
C119 C56 H56 119.0 . . ?
N5 C57 C98 120.6(13) . . ?
N5 C57 C58 120.5(10) . . ?
C98 C57 C58 118.8(12) . . ?
N6 C58 C100 120.2(13) . . ?
N6 C58 C57 120.8(10) . . ?
C100 C58 C57 118.7(12) . . ?
C59 N6 C58 116.0(10) . . ?
N6 C59 C60 123.7(10) . . ?
N6 C59 C61 117.2(9) . . ?
C60 C59 C61 119.0(9) . . ?
N5 C60 C59 120.3(10) . . ?
N5 C60 C66 118.7(9) . . ?
C59 C60 C66 121.0(9) . . ?
C60 N5 C57 118.6(10) . . ?
C62 C61 C65 118.1(9) . . ?
C62 C61 C59 122.3(9) . . ?
C65 C61 C59 119.5(8) . . ?
C63 C62 C61 119.3(10) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.0(10) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
N8 C64 C63 123.1(10) . . ?
N8 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
N8 C65 C61 122.2(8) . . ?
N8 C65 C67 117.4(8) . . ?
C61 C65 C67 120.1(8) . . ?
C68 C66 C67 117.5(8) . . ?
C68 C66 C60 123.1(9) . . ?
C67 C66 C60 119.4(8) . . ?
N7 C67 C66 121.9(8) . . ?
N7 C67 C65 117.3(8) . . ?
C66 C67 C65 120.8(8) . . ?
C69 C68 C66 119.8(9) . . ?
C69 C68 H68 120.1 . . ?
C66 C68 H68 120.1 . . ?
C68 C69 C70 119.7(9) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
N7 C70 C69 122.8(9) . . ?
N7 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C107 C71 C56 115.5(11) . . ?
C107 C71 C72 124.3(10) . . ?
C56 C71 C72 120.0(9) . . ?
O7 C72 C74 122.9(9) . . ?
O7 C72 C71 115.7(8) . . ?
C74 C72 C71 121.4(9) . . ?
O8 C73 C74 124.5(8) . . ?
O8 C73 C75 114.9(8) . . ?
C74 C73 C75 120.6(8) . . ?
C73 C74 C72 124.8(9) . . ?
C73 C74 H74 117.6 . . ?
C72 C74 H74 117.6 . . ?
C76 C75 C77 116.4(9) . . ?
C76 C75 C73 120.0(9) . . ?
C77 C75 C73 123.5(10) . . ?
C75 C76 C103 122.0(12) . . ?
C75 C76 H76 119.0 . . ?
C103 C76 H76 119.0 . . ?
C78 C77 C75 120.7(12) . . ?
C78 C77 H77 119.6 . . ?
C75 C77 H77 119.6 . . ?
C77 C78 C96 120.4(11) . . ?
C77 C78 H78 119.8 . . ?
C96 C78 H78 119.8 . . ?
C80 C79 C121 120.7(19) . . ?
C80 C79 H79 119.6 . . ?
C121 C79 H79 119.6 . . ?
C79 C80 C97 118.7(13) . . ?
C79 C80 C81 124.0(14) . . ?
C97 C80 C81 117.2(12) . . ?
O11 C81 C82 126.4(9) . . ?
O11 C81 C80 115.8(11) . . ?
C82 C81 C80 117.8(11) . . ?
C81 C82 C83 123.0(10) . . ?
C81 C82 H82 118.5 . . ?
C83 C82 H82 118.5 . . ?
O12 C83 C82 123.3(10) . . ?
O12 C83 C84 116.2(9) . . ?
C82 C83 C84 120.5(9) . . ?
C94 C84 C85 117.8(11) . . ?
C94 C84 C83 118.7(9) . . ?
C85 C84 C83 123.4(11) . . ?
C101 C85 C84 119.6(14) . . ?
C101 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
O9 C86 C92 124.1(11) . . ?
O9 C86 C87 116.3(9) . . ?
C92 C86 C87 119.5(10) . . ?
C55 C87 C89 117.0(11) . . ?
C55 C87 C86 125.0(11) . . ?
C89 C87 C86 118.0(10) . . ?
C55 C88 C91 121.1(15) . . ?
C55 C88 H88 119.5 . . ?
C91 C88 H88 119.5 . . ?
C90 C89 C87 122.2(13) . . ?
C90 C89 H89 118.9 . . ?
C87 C89 H89 118.9 . . ?
C89 C90 C91 119.3(14) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C88 C91 C90 119.4(14) . . ?
C88 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C86 C92 C93 123.4(10) . . ?
C86 C92 H92 118.3 . . ?
C93 C92 H92 118.3 . . ?
O10 C93 C92 124.9(10) . . ?
O10 C93 C105 115.6(11) . . ?
C92 C93 C105 119.5(11) . . ?
C84 C94 C95 120.1(12) . . ?
C84 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C102 C95 C94 122.2(15) . . ?
C102 C95 H95 118.9 . . ?
C94 C95 H95 118.9 . . ?
C103 C96 C78 118.2(11) . . ?
C103 C96 H96 120.9 . . ?
C78 C96 H96 120.9 . . ?
C80 C97 C113 120.8(16) . . ?
C80 C97 H97 119.6 . . ?
C113 C97 H97 119.6 . . ?
C99 C98 C57 119.2(16) . . ?
C99 C98 H98 120.4 . . ?
C57 C98 H98 120.4 . . ?
C98 C99 C104 122.9(15) . . ?
C98 C99 H99 118.5 . . ?
C104 C99 H99 118.5 . . ?
C104 C100 C58 120.4(16) . . ?
C104 C100 H100 119.8 . . ?
C58 C100 H100 119.8 . . ?
C85 C101 C102 121.7(15) . . ?
C85 C101 H101 119.2 . . ?
C102 C101 H101 119.2 . . ?
C95 C102 C101 118.6(15) . . ?
C95 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C96 C103 C76 122.2(13) . . ?
C96 C103 H103 118.9 . . ?
C76 C103 H103 118.9 . . ?
C99 C104 C100 119.5(15) . . ?
C99 C104 H104 120.2 . . ?
C100 C104 H104 120.2 . . ?
C112 C105 C114 117.4(13) . . ?
C112 C105 C93 123.6(13) . . ?
C114 C105 C93 118.8(12) . . ?
C109 C106 C119 121.2(14) . . ?
C109 C106 H106 119.4 . . ?
C119 C106 H106 119.4 . . ?
C71 C107 C109 123.7(14) . . ?
C71 C107 H107 118.2 . . ?
C109 C107 H107 118.2 . . ?
C129 C108 C120 121.2(18) . . ?
C129 C108 H108 119.4 . . ?
C120 C108 H108 119.4 . . ?
C106 C109 C107 118.7(14) . . ?
C106 C109 H109 120.6 . . ?
C107 C109 H109 120.6 . . ?
C52 C110 C117 113.0(17) . . ?
C52 C110 H110 123.5 . . ?
C117 C110 H110 123.5 . . ?
C113 C111 C121 121.7(18) . . ?
C113 C111 H111 119.2 . . ?
C121 C111 H111 119.2 . . ?
C105 C112 C124 121.0(17) . . ?
C105 C112 H112 119.5 . . ?
C124 C112 H112 119.5 . . ?
C111 C113 C97 119(2) . . ?
C111 C113 H113 120.3 . . ?
C97 C113 H113 120.3 . . ?
C105 C114 C118 121.8(16) . . ?
C105 C114 H114 119.1 . . ?
C118 C114 H114 119.1 . . ?
C116 C115 C54 123.7(19) . . ?
C116 C115 H115 118.2 . . ?
C54 C115 H115 118.2 . . ?
C115 C116 C122 120.3(16) . . ?
C115 C116 H116 119.8 . . ?
C122 C116 H116 119.8 . . ?
C30 C117 C110 127.1(18) . . ?
C30 C117 H117 116.5 . . ?
C110 C117 H117 116.5 . . ?
C126 C118 C114 118.7(19) . . ?
C126 C118 H118 120.6 . . ?
C114 C118 H118 120.6 . . ?
C106 C119 C56 118.4(15) . . ?
C106 C119 H119 120.8 . . ?
C56 C119 H119 120.8 . . ?
C108 C120 C49 118.7(19) . . ?
C108 C120 H120 120.6 . . ?
C49 C120 H120 120.6 . . ?
C111 C121 C79 118.5(19) . . ?
C111 C121 H121 120.8 . . ?
C79 C121 H121 120.8 . . ?
C53 C122 C116 117.1(18) . . ?
C53 C122 H122 121.5 . . ?
C116 C122 H122 121.5 . . ?
C1 C123 C129 120.8(18) . . ?
C1 C123 H123 119.6 . . ?
C129 C123 H123 119.6 . . ?
C126 C124 C112 121.9(17) . . ?
C126 C124 H124 119.1 . . ?
C112 C124 H124 119.1 . . ?
C127 C125 C50 118(2) . . ?
C127 C125 H125 121.1 . . ?
C50 C125 H125 121.1 . . ?
C124 C126 C118 118.6(16) . . ?
C124 C126 H126 120.7 . . ?
C118 C126 H126 120.7 . . ?
C125 C127 C128 122.0(18) . . ?
C125 C127 H127 119.0 . . ?
C128 C127 H127 119.0 . . ?
C8 C128 C127 117.6(19) . . ?
C8 C128 H128 121.2 . . ?
C127 C128 H128 121.2 . . ?
C108 C129 C123 120.3(18) . . ?
C108 C129 H129 119.8 . . ?
C123 C129 H129 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.146
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 666.9 221.8
2 0.009 0.495 0.098 11.5 5.7
3 0.000 0.500 0.500 666.9 211.0
4 -0.010 0.995 0.402 11.5 9.1
5 0.009 0.005 0.598 11.5 16.0
6 -0.010 0.505 0.902 11.5 17.9
7 0.406 0.195 0.340 11.0 -2.6
8 0.406 0.305 0.840 11.0 -1.0
9 0.593 0.695 0.159 11.0 -3.3
10 0.593 0.805 0.660 11.0 1.2
_platon_squeeze_details          
; ?
;
