# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1515850'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H53 Dy N2 O6'
_chemical_formula_sum            '	C39 H53 Dy N2 O6'
_chemical_formula_weight         808.33

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                   12.878(5)
_cell_length_b                   24.058(5)
_cell_length_c                   16.567(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.376(19)
_cell_angle_gamma                90.00
_cell_volume                     4024(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6675
_cell_measurement_theta_min      3.1307
_cell_measurement_theta_max      29.6326

_exptl_crystal_description       strip
_exptl_crystal_colour            black
_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    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660.0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.781
_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            17822
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7097
_reflns_number_gt                5755
_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)+(0.0286P)²+4.4836P] 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         7097
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Dy1 Dy 0.49738(2) -0.135296(8) 0.679958(15) 0.04945(8) Uani 1 1 d . . .
O1 O 0.5328(3) -0.04220(12) 0.6778(2) 0.0679(9) Uani 1 1 d . . .
O2 O 0.2991(3) -0.09800(13) 0.5422(2) 0.0683(8) Uani 1 1 d . . .
O3 O 0.4168(3) -0.10848(15) 0.7658(3) 0.0721(9) Uani 1 1 d . . .
O4 O 0.6801(3) -0.12045(14) 0.8510(2) 0.0690(9) Uani 1 1 d . . .
O5 O 0.6082(3) -0.22008(12) 0.7295(2) 0.0594(8) Uani 1 1 d . . .
O6 O 0.3478(3) -0.20464(12) 0.6395(2) 0.0617(8) Uani 1 1 d . . .
N1 N 0.6828(4) -0.12531(16) 0.6631(3) 0.0641(10) Uani 1 1 d . . .
N2 N 0.4538(4) -0.17805(16) 0.5189(3) 0.0645(10) Uani 1 1 d . . .
C1 C 0.8417(7) -0.0883(4) 1.0229(5) 0.121(3) Uani 1 1 d . . .
H1 H 0.8275 -0.0794 1.0731 0.145 Uiso 1 1 calc R . .
C2 C 0.6975(5) -0.0959(2) 0.9256(4) 0.0787(15) Uani 1 1 d . . .
C3 C 0.5974(6) -0.0771(3) 0.9266(4) 0.0898(18) Uani 1 1 d . . .
H3 H 0.6227 -0.0582 0.9853 0.108 Uiso 1 1 calc R . .
C4 C 0.4639(6) -0.0836(2) 0.8495(4) 0.0743(14) Uani 1 1 d . . .
C5 C 0.3657(7) -0.0595(3) 0.8605(5) 0.100(2) Uani 1 1 d . . .
H5 H 0.4189 -0.0427 0.9293 0.120 Uiso 1 1 calc R . .
C6 C 0.6853(6) -0.3107(2) 0.7379(5) 0.0947(18) Uani 1 1 d . . .
H6 H 0.7033 -0.3320 0.7959 0.114 Uiso 1 1 calc R . .
C7 C 0.5747(5) -0.2704(2) 0.7055(4) 0.0647(12) Uani 1 1 d . . .
C8 C 0.4473(5) -0.2895(2) 0.6564(4) 0.0776(15) Uani 1 1 d . . .
H8 H 0.4314 -0.3272 0.6407 0.093 Uiso 1 1 calc R . .
C9 C 0.3417(5) -0.2566(2) 0.6289(4) 0.0669(12) Uani 1 1 d . . .
C10 C 0.2078(6) -0.2834(2) 0.5823(5) 0.0876(17) Uani 1 1 d . . .
H10 H 0.2239 -0.3134 0.6289 0.105 Uiso 1 1 calc R . .
C11 C 0.5322(7) 0.0560(2) 0.6684(6) 0.108(2) Uani 1 1 d . . .
H11 H 0.4675 0.0864 0.6375 0.130 Uiso 1 1 calc R . .
C12 C 0.4604(5) -0.0001(2) 0.6347(4) 0.0716(13) Uani 1 1 d . . .
C13 C 0.3248(6) -0.0016(2) 0.5610(4) 0.0843(16) Uani 1 1 d . . .
H13 H 0.2797 0.0322 0.5383 0.101 Uiso 1 1 calc R . .
C14 C 0.2509(5) -0.0496(2) 0.5183(4) 0.0699(13) Uani 1 1 d . . .
C15 C 0.1012(6) -0.0461(3) 0.4345(5) 0.0933(18) Uani 1 1 d . . .
H15 H 0.0751 -0.0068 0.4224 0.112 Uiso 1 1 calc R . .
C16 C 0.6519(10) -0.3496(5) 0.6627(11) 0.287(9) Uani 1 1 d . . .
H16A H 0.5719 -0.3684 0.6394 0.430 Uiso 1 1 calc R . .
H16B H 0.7223 -0.3762 0.6912 0.430 Uiso 1 1 calc R . .
H16C H 0.6387 -0.3309 0.6057 0.430 Uiso 1 1 calc R . .
C17 C 0.8077(8) -0.2835(4) 0.7760(9) 0.190(5) Uani 1 1 d . . .
H17A H 0.8317 -0.2578 0.8294 0.285 Uiso 1 1 calc R . .
H17B H 0.7966 -0.2637 0.7207 0.285 Uiso 1 1 calc R . .
H17C H 0.8764 -0.3108 0.8031 0.285 Uiso 1 1 calc R . .
C18 C 0.1504(8) -0.3094(4) 0.4812(7) 0.186(5) Uani 1 1 d . . .
H18A H 0.2135 -0.3347 0.4887 0.279 Uiso 1 1 calc R . .
H18B H 0.1295 -0.2810 0.4325 0.279 Uiso 1 1 calc R . .
H18C H 0.0713 -0.3292 0.4572 0.279 Uiso 1 1 calc R . .
C19 C 0.1137(6) -0.2435(3) 0.5762(6) 0.127(3) Uani 1 1 d . . .
H19A H 0.1543 -0.2278 0.6430 0.190 Uiso 1 1 calc R . .
H19B H 0.0342 -0.2627 0.5530 0.190 Uiso 1 1 calc R . .
H19C H 0.0922 -0.2142 0.5286 0.190 Uiso 1 1 calc R . .
C20 C 0.0612(7) -0.0709(4) 0.3363(5) 0.151(3) Uani 1 1 d . . .
H20A H 0.1042 -0.0513 0.3139 0.227 Uiso 1 1 calc R . .
H20B H -0.0331 -0.0680 0.2846 0.227 Uiso 1 1 calc R . .
H20C H 0.0867 -0.1093 0.3472 0.227 Uiso 1 1 calc R . .
C21 C 0.0323(6) -0.0754(3) 0.4707(6) 0.128(3) Uani 1 1 d . . .
H21A H 0.0588 -0.0586 0.5336 0.193 Uiso 1 1 calc R . .
H21B H 0.0565 -0.1140 0.4825 0.193 Uiso 1 1 calc R . .
H21C H -0.0619 -0.0720 0.4191 0.193 Uiso 1 1 calc R . .
C22 C 0.6163(9) 0.0600(3) 0.6364(8) 0.166(4) Uani 1 1 d . . .
H22A H 0.6615 0.0951 0.6579 0.249 Uiso 1 1 calc R . .
H22B H 0.5620 0.0570 0.5628 0.249 Uiso 1 1 calc R . .
H22C H 0.6801 0.0304 0.6676 0.249 Uiso 1 1 calc R . .
C23 C 0.6206(11) 0.0599(3) 0.7851(8) 0.193(5) Uani 1 1 d . . .
H23A H 0.5672 0.0577 0.8072 0.289 Uiso 1 1 calc R . .
H23B H 0.6673 0.0947 0.8070 0.289 Uiso 1 1 calc R . .
H23C H 0.6832 0.0299 0.8149 0.289 Uiso 1 1 calc R . .
C24 C 0.2897(11) -0.1014(5) 0.8617(11) 0.237(7) Uani 1 1 d . . .
H24A H 0.3476 -0.1291 0.9118 0.355 Uiso 1 1 calc R . .
H24B H 0.2319 -0.1183 0.7949 0.355 Uiso 1 1 calc R . .
H24C H 0.2378 -0.0852 0.8792 0.355 Uiso 1 1 calc R . .
C25 C 0.2912(11) -0.0150(4) 0.7910(8) 0.215(6) Uani 1 1 d . . .
H25A H 0.3504 0.0120 0.7968 0.323 Uiso 1 1 calc R . .
H25B H 0.2391 0.0022 0.8074 0.323 Uiso 1 1 calc R . .
H25C H 0.2338 -0.0290 0.7219 0.323 Uiso 1 1 calc R . .
C26 C 0.9097(8) -0.1395(4) 1.0633(8) 0.200(5) Uani 1 1 d . . .
H26A H 0.8498 -0.1674 1.0540 0.301 Uiso 1 1 calc R . .
H26B H 0.9818 -0.1353 1.1353 0.301 Uiso 1 1 calc R . .
H26C H 0.9435 -0.1505 1.0278 0.301 Uiso 1 1 calc R . .
C27 C 0.8992(10) -0.0418(6) 1.0261(9) 0.300(10) Uani 1 1 d . . .
H27A H 0.8357 -0.0121 0.9961 0.450 Uiso 1 1 calc R . .
H27B H 0.9322 -0.0467 0.9882 0.450 Uiso 1 1 calc R . .
H27C H 0.9713 -0.0329 1.0964 0.450 Uiso 1 1 calc R . .
C28 C 0.7914(5) -0.0964(3) 0.7297(5) 0.0836(15) Uani 1 1 d . . .
H28 H 0.7940 -0.0739 0.7766 0.100 Uiso 1 1 calc R . .
C29 C 0.9023(6) -0.0978(3) 0.7334(6) 0.112(2) Uani 1 1 d . . .
H29 H 0.9769 -0.0766 0.7809 0.134 Uiso 1 1 calc R . .
C30 C 0.8980(8) -0.1314(4) 0.6653(7) 0.118(3) Uani 1 1 d . . .
H30 H 0.9713 -0.1334 0.6668 0.142 Uiso 1 1 calc R . .
C31 C 0.7863(8) -0.1627(3) 0.5935(5) 0.099(2) Uani 1 1 d . . .
C32 C 0.6772(6) -0.1576(2) 0.5936(4) 0.0713(14) Uani 1 1 d . . .
C33 C 0.5566(6) -0.1868(2) 0.5187(4) 0.0708(14) Uani 1 1 d . . .
C34 C 0.5480(9) -0.2219(3) 0.4466(5) 0.097(2) Uani 1 1 d . . .
C35 C 0.6609(11) -0.2282(4) 0.4519(7) 0.133(3) Uani 1 1 d . . .
H35 H 0.6573 -0.2527 0.4067 0.160 Uiso 1 1 calc R . .
C36 C 0.7735(10) -0.2001(4) 0.5199(7) 0.136(3) Uani 1 1 d . . .
H36 H 0.8448 -0.2048 0.5195 0.163 Uiso 1 1 calc R . .
C37 C 0.4275(10) -0.2477(3) 0.3750(5) 0.113(3) Uani 1 1 d . . .
H37 H 0.4189 -0.2725 0.3281 0.135 Uiso 1 1 calc R . .
C38 C 0.3401(6) -0.2021(2) 0.4468(4) 0.0846(16) Uani 1 1 d . . .
H38 H 0.2681 -0.1950 0.4456 0.102 Uiso 1 1 calc R . .
C39 C 0.3215(9) -0.2375(3) 0.3723(5) 0.111(2) Uani 1 1 d . . .
H39 H 0.2394 -0.2536 0.3224 0.134 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 O1 2.291(3) . ?
Dy1 O2 2.302(3) . ?
Dy1 O6 2.310(3) . ?
Dy1 O3 2.312(3) . ?
Dy1 O4 2.327(3) . ?
Dy1 O5 2.328(3) . ?
Dy1 N2 2.575(4) . ?
Dy1 N1 2.582(4) . ?
O1 C12 1.257(5) . ?
O2 C14 1.262(5) . ?
O3 C4 1.268(6) . ?
O4 C2 1.258(6) . ?
O5 C7 1.263(5) . ?
O6 C9 1.259(5) . ?
N1 C28 1.319(6) . ?
N1 C32 1.353(6) . ?
N2 C38 1.317(6) . ?
N2 C33 1.342(6) . ?
C1 C27 1.323(11) . ?
C1 C26 1.416(10) . ?
C1 C2 1.538(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.376(8) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.501(7) . ?
C5 C24 1.415(10) . ?
C5 C25 1.421(9) . ?
C5 H5 0.9800 . ?
C6 C16 1.396(10) . ?
C6 C17 1.441(9) . ?
C6 C7 1.520(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.381(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.528(7) . ?
C10 C18 1.485(9) . ?
C10 C19 1.500(8) . ?
C10 H10 0.9800 . ?
C11 C22 1.475(10) . ?
C11 C23 1.520(10) . ?
C11 C12 1.532(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.377(7) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.526(7) . ?
C15 C20 1.493(9) . ?
C15 C21 1.518(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.391(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(8) . ?
C31 C36 1.439(10) . ?
C32 C33 1.432(7) . ?
C33 C34 1.410(7) . ?
C34 C37 1.384(10) . ?
C34 C35 1.409(10) . ?
C35 C36 1.342(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C39 1.360(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 73.29(11) . . ?
O1 Dy1 O6 147.12(11) . . ?
O2 Dy1 O6 77.40(11) . . ?
O1 Dy1 O3 84.66(12) . . ?
O2 Dy1 O3 81.71(12) . . ?
O6 Dy1 O3 76.62(11) . . ?
O1 Dy1 O4 78.95(12) . . ?
O2 Dy1 O4 143.93(11) . . ?
O6 Dy1 O4 119.66(12) . . ?
O3 Dy1 O4 73.09(12) . . ?
O1 Dy1 O5 141.06(11) . . ?
O2 Dy1 O5 138.69(11) . . ?
O6 Dy1 O5 71.81(11) . . ?
O3 Dy1 O5 116.04(12) . . ?
O4 Dy1 O5 76.70(11) . . ?
O1 Dy1 N2 106.94(12) . . ?
O2 Dy1 N2 74.59(13) . . ?
O6 Dy1 N2 78.74(12) . . ?
O3 Dy1 N2 148.89(13) . . ?
O4 Dy1 N2 136.72(13) . . ?
O5 Dy1 N2 72.94(11) . . ?
O1 Dy1 N1 72.57(12) . . ?
O2 Dy1 N1 112.80(12) . . ?
O6 Dy1 N1 134.10(12) . . ?
O3 Dy1 N1 147.03(13) . . ?
O4 Dy1 N1 79.25(13) . . ?
O5 Dy1 N1 73.36(11) . . ?
N2 Dy1 N1 63.01(14) . . ?
C12 O1 Dy1 135.4(3) . . ?
C14 O2 Dy1 134.2(3) . . ?
C4 O3 Dy1 135.4(3) . . ?
C2 O4 Dy1 134.2(3) . . ?
C7 O5 Dy1 135.5(3) . . ?
C9 O6 Dy1 136.6(3) . . ?
C28 N1 C32 118.9(5) . . ?
C28 N1 Dy1 122.0(3) . . ?
C32 N1 Dy1 118.3(3) . . ?
C38 N2 C33 118.2(5) . . ?
C38 N2 Dy1 121.3(4) . . ?
C33 N2 Dy1 118.9(3) . . ?
C27 C1 C26 123.4(9) . . ?
C27 C1 C2 115.1(8) . . ?
C26 C1 C2 112.4(6) . . ?
C27 C1 H1 100.1 . . ?
C26 C1 H1 100.1 . . ?
C2 C1 H1 100.1 . . ?
O4 C2 C3 124.7(5) . . ?
O4 C2 C1 116.7(5) . . ?
C3 C2 C1 118.6(5) . . ?
C4 C3 C2 126.4(5) . . ?
C4 C3 H3 116.8 . . ?
C2 C3 H3 116.8 . . ?
O3 C4 C3 122.9(5) . . ?
O3 C4 C5 116.6(5) . . ?
C3 C4 C5 120.4(5) . . ?
C24 C5 C25 115.0(8) . . ?
C24 C5 C4 111.7(6) . . ?
C25 C5 C4 112.9(6) . . ?
C24 C5 H5 105.4 . . ?
C25 C5 H5 105.4 . . ?
C4 C5 H5 105.4 . . ?
C16 C6 C17 110.0(8) . . ?
C16 C6 C7 114.3(6) . . ?
C17 C6 C7 113.3(5) . . ?
C16 C6 H6 106.2 . . ?
C17 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
O5 C7 C8 123.7(5) . . ?
O5 C7 C6 116.0(5) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C9 124.6(5) . . ?
C7 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
O6 C9 C8 124.0(5) . . ?
O6 C9 C10 116.3(5) . . ?
C8 C9 C10 119.7(5) . . ?
C18 C10 C19 112.2(6) . . ?
C18 C10 C9 111.2(5) . . ?
C19 C10 C9 112.0(5) . . ?
C18 C10 H10 107.0 . . ?
C19 C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
C22 C11 C23 108.4(8) . . ?
C22 C11 C12 109.7(6) . . ?
C23 C11 C12 108.9(6) . . ?
C22 C11 H11 109.9 . . ?
C23 C11 H11 109.9 . . ?
C12 C11 H11 109.9 . . ?
O1 C12 C13 124.6(5) . . ?
O1 C12 C11 115.9(5) . . ?
C13 C12 C11 119.5(5) . . ?
C12 C13 C14 124.6(5) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
O2 C14 C13 124.3(5) . . ?
O2 C14 C15 115.7(5) . . ?
C13 C14 C15 119.9(5) . . ?
C20 C15 C21 110.8(6) . . ?
C20 C15 C14 110.8(5) . . ?
C21 C15 C14 109.5(5) . . ?
C20 C15 H15 108.6 . . ?
C21 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 109.5 . . ?
C5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C25 H25A 109.5 . . ?
C5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C27 H27A 109.5 . . ?
C1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 123.4(6) . . ?
N1 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C30 C29 C28 117.8(7) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 121.3(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 117.0(6) . . ?
C30 C31 C36 125.3(7) . . ?
C32 C31 C36 117.7(8) . . ?
N1 C32 C31 121.6(6) . . ?
N1 C32 C33 118.3(5) . . ?
C31 C32 C33 120.1(6) . . ?
N2 C33 C34 122.4(6) . . ?
N2 C33 C32 117.5(4) . . ?
C34 C33 C32 120.0(6) . . ?
C37 C34 C35 124.7(7) . . ?
C37 C34 C33 116.8(7) . . ?
C35 C34 C33 118.4(8) . . ?
C36 C35 C34 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 121.5(8) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C39 C37 C34 121.1(6) . . ?
C39 C37 H37 119.5 . . ?
C34 C37 H37 119.5 . . ?
N2 C38 C39 123.7(7) . . ?
N2 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C37 C39 C38 117.6(7) . . ?
C37 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_123_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1515986'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Dy O7'
_chemical_formula_sum            'C28 H48 Dy O7'
_chemical_formula_weight         659.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   16.643(5)
_cell_length_b                   12.983(5)
_cell_length_c                   18.688(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.996(18)
_cell_angle_gamma                90.00
_cell_volume                     3497.2(19)
_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       strip
_exptl_crystal_colour            black
_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    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.754
_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            14054
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6173
_reflns_number_gt                3842
_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)+(0.0672P)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         6173
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3388(10) -0.3718(15) -0.3910(7) 0.120(6) Uani 1 1 d . . .
H1 H -0.3254 -0.4375 -0.3613 0.144 Uiso 1 1 calc R . .
C2 C -0.3356(8) -0.3907(12) -0.4704(6) 0.082(3) Uani 1 1 d . . .
C3 C -0.3252(8) -0.4900(12) -0.4914(7) 0.090(4) Uani 1 1 d . . .
H3 H -0.3197 -0.5425 -0.4554 0.108 Uiso 1 1 calc R . .
C4 C -0.3222(7) -0.5173(10) -0.5607(7) 0.080(3) Uani 1 1 d . . .
C5 C -0.3029(10) -0.6273(11) -0.5735(10) 0.114(5) Uani 1 1 d . . .
H5 H -0.3051 -0.6706 -0.5315 0.136 Uiso 1 1 calc R . .
C6 C -0.0071(9) -0.325(2) -0.4082(8) 0.171(10) Uani 1 1 d . . .
H6 H 0.0519 -0.3287 -0.4078 0.205 Uiso 1 1 calc R . .
C7 C -0.0864(7) -0.3124(13) -0.4976(6) 0.098(5) Uani 1 1 d . . .
C8 C -0.0667(7) -0.2996(13) -0.5589(7) 0.120(6) Uani 1 1 d . . .
H8 H -0.0044 -0.3003 -0.5441 0.144 Uiso 1 1 calc R . .
C9 C -0.1298(6) -0.2856(11) -0.6406(6) 0.088(4) Uani 1 1 d . . .
C10 C -0.0980(10) -0.263(2) -0.7015(10) 0.149(9) Uani 1 1 d . . .
H10 H -0.0318 -0.2795 -0.6746 0.178 Uiso 1 1 calc R . .
C11 C -0.5569(10) -0.0595(14) -0.6645(11) 0.132(6) Uani 1 1 d . . .
H11 H -0.5951 -0.0954 -0.7170 0.159 Uiso 1 1 calc R . .
C12 C -0.4561(8) -0.0929(11) -0.6363(7) 0.083(3) Uani 1 1 d . . .
C13 C -0.3865(9) -0.0169(11) -0.5972(9) 0.112(5) Uani 1 1 d . . .
H13 H -0.4043 0.0487 -0.5907 0.135 Uiso 1 1 calc R . .
C14 C -0.2935(11) -0.0350(14) -0.5681(11) 0.130(6) Uani 1 1 d . . .
C15 C -0.2196(15) 0.0521(16) -0.5311(18) 0.197(11) Uani 1 1 d . . .
H15 H -0.2525 0.1181 -0.5434 0.236 Uiso 1 1 calc R . .
C16 C -0.2634(14) -0.299(2) -0.3379(10) 0.233(15) Uani 1 1 d . . .
H16A H -0.2049 -0.3259 -0.3274 0.350 Uiso 1 1 calc R . .
H16B H -0.2625 -0.2894 -0.2866 0.350 Uiso 1 1 calc R . .
H16C H -0.2743 -0.2336 -0.3657 0.350 Uiso 1 1 calc R . .
C17 C -0.4295(12) -0.339(2) -0.4082(10) 0.181(10) Uani 1 1 d . . .
H17A H -0.4747 -0.3898 -0.4416 0.272 Uiso 1 1 calc R . .
H17B H -0.4446 -0.2744 -0.4372 0.272 Uiso 1 1 calc R . .
H17C H -0.4296 -0.3307 -0.3572 0.272 Uiso 1 1 calc R . .
C18 C -0.3715(14) -0.6651(14) -0.6549(12) 0.156(6) Uani 1 1 d . . .
H18A H -0.4318 -0.6644 -0.6599 0.233 Uiso 1 1 calc R . .
H18B H -0.3560 -0.7342 -0.6619 0.233 Uiso 1 1 calc R . .
H18C H -0.3718 -0.6216 -0.6966 0.233 Uiso 1 1 calc R . .
C19 C -0.2084(14) -0.6319(16) -0.562(2) 0.282(18) Uani 1 1 d . . .
H19A H -0.1646 -0.6079 -0.5071 0.422 Uiso 1 1 calc R . .
H19B H -0.2050 -0.5890 -0.6018 0.422 Uiso 1 1 calc R . .
H19C H -0.1939 -0.7016 -0.5679 0.422 Uiso 1 1 calc R . .
C20 C -0.1475(14) -0.331(2) -0.7765(11) 0.227(14) Uani 1 1 d . . .
H20A H -0.1364 -0.4015 -0.7599 0.340 Uiso 1 1 calc R . .
H20B H -0.1247 -0.3166 -0.8137 0.340 Uiso 1 1 calc R . .
H20C H -0.2129 -0.3168 -0.8038 0.340 Uiso 1 1 calc R . .
C21 C -0.1072(15) -0.150(2) -0.7197(14) 0.219(14) Uani 1 1 d . . .
H21A H -0.0878 -0.1355 -0.7592 0.329 Uiso 1 1 calc R . .
H21B H -0.0691 -0.1125 -0.6697 0.329 Uiso 1 1 calc R . .
H21C H -0.1708 -0.1299 -0.7421 0.329 Uiso 1 1 calc R . .
C22 C -0.1536(17) 0.059(2) -0.556(2) 0.285(18) Uani 1 1 d . . .
H22A H -0.1840 0.0741 -0.6141 0.427 Uiso 1 1 calc R . .
H22B H -0.1206 -0.0045 -0.5451 0.427 Uiso 1 1 calc R . .
H22C H -0.1108 0.1138 -0.5259 0.427 Uiso 1 1 calc R . .
C23 C -0.1761(19) 0.034(3) -0.4419(17) 0.31(2) Uani 1 1 d . . .
H23A H -0.2231 0.0321 -0.4265 0.460 Uiso 1 1 calc R . .
H23B H -0.1333 0.0889 -0.4126 0.460 Uiso 1 1 calc R . .
H23C H -0.1435 -0.0303 -0.4282 0.460 Uiso 1 1 calc R . .
C24 C -0.5840(14) 0.0458(17) -0.6815(14) 0.233(13) Uani 1 1 d . . .
H24A H -0.5692 0.0717 -0.7216 0.349 Uiso 1 1 calc R . .
H24B H -0.5515 0.0853 -0.6315 0.349 Uiso 1 1 calc R . .
H24C H -0.6496 0.0514 -0.7028 0.349 Uiso 1 1 calc R . .
C26 C -0.4169(8) -0.3889(11) -0.8075(6) 0.097(4) Uani 1 1 d . . .
H26A H -0.4654 -0.3781 -0.8635 0.145 Uiso 1 1 calc R . .
H26B H -0.4293 -0.4508 -0.7866 0.145 Uiso 1 1 calc R . .
H26C H -0.3585 -0.3953 -0.8058 0.145 Uiso 1 1 calc R . .
C27 C -0.5797(10) -0.1110(18) -0.6037(10) 0.170(9) Uani 1 1 d . . .
H27A H -0.5603 -0.1817 -0.5965 0.255 Uiso 1 1 calc R . .
H27B H -0.6453 -0.1078 -0.6247 0.255 Uiso 1 1 calc R . .
H27C H -0.5477 -0.0761 -0.5515 0.255 Uiso 1 1 calc R . .
C28 C -0.0230(14) -0.4272(19) -0.3747(11) 0.215(11) Uani 1 1 d . . .
H28A H -0.0237 -0.4832 -0.4085 0.322 Uiso 1 1 calc R . .
H28B H -0.0813 -0.4244 -0.3759 0.322 Uiso 1 1 calc R . .
H28C H 0.0261 -0.4374 -0.3189 0.322 Uiso 1 1 calc R . .
C29 C -0.0030(16) -0.239(3) -0.3552(12) 0.27(2) Uani 1 1 d . . .
H29A H 0.0470 -0.2497 -0.2999 0.399 Uiso 1 1 calc R . .
H29B H -0.0605 -0.2344 -0.3550 0.399 Uiso 1 1 calc R . .
H29C H 0.0072 -0.1754 -0.3762 0.399 Uiso 1 1 calc R . .
Dy1 Dy -0.31095(2) -0.28051(4) -0.61442(2) 0.0535(2) Uani 1 1 d . . .
O1 O -0.3460(4) -0.3107(6) -0.5136(4) 0.071(2) Uani 1 1 d . . .
O2 O -0.3358(5) -0.4536(6) -0.6185(4) 0.0727(19) Uani 1 1 d . . .
O3 O -0.1677(4) -0.3225(7) -0.5081(4) 0.089(3) Uani 1 1 d . . .
O4 O -0.2182(4) -0.2846(7) -0.6704(4) 0.083(2) Uani 1 1 d . . .
O5 O -0.2613(5) -0.1179(7) -0.5790(5) 0.101(3) Uani 1 1 d . . .
O6 O -0.4423(4) -0.1781(6) -0.6536(4) 0.0627(17) Uani 1 1 d . . .
O7 O -0.4135(4) -0.3045(6) -0.7586(3) 0.0661(19) 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 C17 1.442(18) . ?
C1 C16 1.49(2) . ?
C1 C2 1.531(15) . ?
C1 H1 0.9800 . ?
C2 O1 1.274(14) . ?
C2 C3 1.383(18) . ?
C3 C4 1.367(15) . ?
C3 H3 0.9300 . ?
C4 O2 1.289(12) . ?
C4 C5 1.508(18) . ?
C5 C18 1.46(2) . ?
C5 C19 1.48(2) . ?
C5 H5 0.9800 . ?
C6 C29 1.47(4) . ?
C6 C7 1.534(14) . ?
C6 C28 1.55(3) . ?
C6 H6 0.9800 . ?
C7 O3 1.272(12) . ?
C7 C8 1.351(15) . ?
C8 C9 1.365(14) . ?
C8 H8 0.9300 . ?
C9 O4 1.288(11) . ?
C9 C10 1.505(17) . ?
C10 C21 1.49(3) . ?
C10 C20 1.51(3) . ?
C10 H10 0.9800 . ?
C11 C24 1.42(2) . ?
C11 C27 1.52(2) . ?
C11 C12 1.547(17) . ?
C11 H11 0.9800 . ?
C12 O6 1.207(14) . ?
C12 C13 1.415(17) . ?
C13 C14 1.380(18) . ?
C13 H13 0.9300 . ?
C14 O5 1.263(16) . ?
C14 C15 1.56(2) . ?
C15 C22 1.39(3) . ?
C15 C23 1.47(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 O7 1.410(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Dy1 O5 2.243(9) . ?
Dy1 O4 2.256(7) . ?
Dy1 O1 2.268(7) . ?
Dy1 O3 2.279(6) . ?
Dy1 O2 2.279(8) . ?
Dy1 O6 2.341(7) . ?
Dy1 O7 2.381(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
C17 C1 C16 113.5(18) . . ?
C17 C1 C2 111.8(11) . . ?
C16 C1 C2 108.8(12) . . ?
C17 C1 H1 107.5 . . ?
C16 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
O1 C2 C3 125.1(10) . . ?
O1 C2 C1 115.2(13) . . ?
C3 C2 C1 119.7(13) . . ?
C4 C3 C2 125.5(12) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
O2 C4 C3 123.6(12) . . ?
O2 C4 C5 115.9(12) . . ?
C3 C4 C5 120.5(13) . . ?
C18 C5 C19 111.3(18) . . ?
C18 C5 C4 111.5(13) . . ?
C19 C5 C4 108.0(13) . . ?
C18 C5 H5 108.6 . . ?
C19 C5 H5 108.6 . . ?
C4 C5 H5 108.6 . . ?
C29 C6 C7 112(2) . . ?
C29 C6 C28 110.0(16) . . ?
C7 C6 C28 107.6(18) . . ?
C29 C6 H6 109.0 . . ?
C7 C6 H6 109.0 . . ?
C28 C6 H6 109.0 . . ?
O3 C7 C8 124.8(9) . . ?
O3 C7 C6 115.3(11) . . ?
C8 C7 C6 119.7(11) . . ?
C7 C8 C9 126.1(10) . . ?
C7 C8 H8 117.0 . . ?
C9 C8 H8 117.0 . . ?
O4 C9 C8 123.9(10) . . ?
O4 C9 C10 115.5(10) . . ?
C8 C9 C10 120.5(10) . . ?
C21 C10 C9 109.4(18) . . ?
C21 C10 C20 114.5(18) . . ?
C9 C10 C20 110.6(17) . . ?
C21 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C20 C10 H10 107.3 . . ?
C24 C11 C27 114.8(17) . . ?
C24 C11 C12 120.9(17) . . ?
C27 C11 C12 104.8(14) . . ?
C24 C11 H11 105.0 . . ?
C27 C11 H11 105.0 . . ?
C12 C11 H11 105.0 . . ?
O6 C12 C13 124.1(11) . . ?
O6 C12 C11 119.0(12) . . ?
C13 C12 C11 116.7(13) . . ?
C14 C13 C12 123.5(13) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
O5 C14 C13 124.4(14) . . ?
O5 C14 C15 112.7(15) . . ?
C13 C14 C15 122.2(16) . . ?
C22 C15 C23 112(2) . . ?
C22 C15 C14 119(2) . . ?
C23 C15 C14 103(2) . . ?
C22 C15 H15 107.8 . . ?
C23 C15 H15 107.8 . . ?
C14 C15 H15 107.8 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C29 H29A 109.5 . . ?
C6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 Dy1 O4 85.5(3) . . ?
O5 Dy1 O1 97.3(3) . . ?
O4 Dy1 O1 154.2(2) . . ?
O5 Dy1 O3 84.1(3) . . ?
O4 Dy1 O3 74.8(2) . . ?
O1 Dy1 O3 80.0(2) . . ?
O5 Dy1 O2 166.4(3) . . ?
O4 Dy1 O2 96.6(3) . . ?
O1 Dy1 O2 74.9(3) . . ?
O3 Dy1 O2 83.5(3) . . ?
O5 Dy1 O6 73.0(3) . . ?
O4 Dy1 O6 128.0(2) . . ?
O1 Dy1 O6 76.7(2) . . ?
O3 Dy1 O6 144.6(3) . . ?
O2 Dy1 O6 115.1(3) . . ?
O5 Dy1 O7 114.0(3) . . ?
O4 Dy1 O7 75.1(2) . . ?
O1 Dy1 O7 125.5(2) . . ?
O3 Dy1 O7 143.2(3) . . ?
O2 Dy1 O7 79.5(2) . . ?
O6 Dy1 O7 72.0(2) . . ?
C2 O1 Dy1 131.2(7) . . ?
C4 O2 Dy1 130.7(7) . . ?
C7 O3 Dy1 132.7(7) . . ?
C9 O4 Dy1 134.4(6) . . ?
C14 O5 Dy1 136.5(9) . . ?
C12 O6 Dy1 135.2(7) . . ?
C26 O7 Dy1 127.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.693
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_123_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1515987'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 Dy N2 O6'
_chemical_formula_sum            'C37 H47 Dy N2 O6'
_chemical_formula_weight         778.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.266(5)
_cell_length_b                   16.803(5)
_cell_length_c                   18.056(5)
_cell_angle_alpha                92.267(5)
_cell_angle_beta                 94.493(5)
_cell_angle_gamma                92.591(5)
_cell_volume                     4005(2)
_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       strip
_exptl_crystal_colour            black
_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    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.780
_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            29276
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14115
_reflns_number_gt                8474
_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)+(0.0516P)²+4.8955P] 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         14115
_refine_ls_number_parameters     829
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.5867(10) -0.0005(6) 0.2249(6) 0.098(3) Uani 1 1 d . . .
H1 H 0.5336 -0.0367 0.2090 0.117 Uiso 1 1 calc R . .
C2 C 0.6021(12) 0.0664(8) 0.1834(7) 0.122(4) Uani 1 1 d . . .
H2 H 0.5617 0.0749 0.1403 0.147 Uiso 1 1 calc R . .
C3 C 0.6795(14) 0.1187(7) 0.2093(9) 0.132(5) Uani 1 1 d . . .
H3 H 0.6911 0.1651 0.1841 0.158 Uiso 1 1 calc R . .
C4 C 0.7407(11) 0.1044(7) 0.2716(9) 0.121(4) Uani 1 1 d . . .
H4 H 0.7960 0.1384 0.2877 0.145 Uiso 1 1 calc R . .
C5 C 0.7169(8) 0.0378(5) 0.3092(6) 0.079(3) Uani 1 1 d . . .
C6 C 0.7701(7) 0.0217(6) 0.3806(7) 0.086(3) Uani 1 1 d . . .
C7 C 0.8412(10) 0.0755(8) 0.4180(9) 0.125(5) Uani 1 1 d . . .
H7 H 0.8612 0.1224 0.3963 0.150 Uiso 1 1 calc R . .
C8 C 0.8813(10) 0.0579(9) 0.4877(11) 0.143(6) Uani 1 1 d . . .
H8 H 0.9279 0.0942 0.5132 0.171 Uiso 1 1 calc R . .
C9 C 0.8546(9) -0.0120(8) 0.5211(8) 0.123(4) Uani 1 1 d . . .
H9 H 0.8808 -0.0235 0.5686 0.147 Uiso 1 1 calc R . .
C10 C 0.7873(8) -0.0627(7) 0.4796(6) 0.098(3) Uani 1 1 d . . .
H10 H 0.7691 -0.1109 0.4996 0.118 Uiso 1 1 calc R . .
C11 C 0.7638(8) 0.3523(6) -0.0234(5) 0.085(3) Uani 1 1 d . . .
H11 H 0.8051 0.3091 -0.0246 0.102 Uiso 1 1 calc R . .
C12 C 0.7081(9) 0.3709(7) -0.0873(6) 0.102(3) Uani 1 1 d . . .
H12 H 0.7127 0.3411 -0.1313 0.122 Uiso 1 1 calc R . .
C13 C 0.6457(9) 0.4339(8) -0.0855(6) 0.103(3) Uani 1 1 d . . .
H13 H 0.6056 0.4466 -0.1275 0.124 Uiso 1 1 calc R . .
C14 C 0.6445(7) 0.4775(6) -0.0198(6) 0.087(3) Uani 1 1 d . . .
H14 H 0.6036 0.5208 -0.0172 0.104 Uiso 1 1 calc R . .
C15 C 0.7040(6) 0.4573(5) 0.0432(5) 0.062(2) Uani 1 1 d . . .
C16 C 0.7105(6) 0.5056(5) 0.1126(5) 0.061(2) Uani 1 1 d . . .
C17 C 0.6594(8) 0.5736(6) 0.1214(6) 0.090(3) Uani 1 1 d . . .
H17 H 0.6157 0.5897 0.0827 0.108 Uiso 1 1 calc R . .
C18 C 0.6721(9) 0.6175(6) 0.1859(7) 0.095(3) Uani 1 1 d . . .
H18 H 0.6362 0.6633 0.1921 0.114 Uiso 1 1 calc R . .
C19 C 0.7381(8) 0.5941(6) 0.2422(6) 0.088(3) Uani 1 1 d . . .
H19 H 0.7495 0.6240 0.2868 0.106 Uiso 1 1 calc R . .
C20 C 0.7873(7) 0.5244(6) 0.2303(5) 0.080(3) Uani 1 1 d . . .
H20 H 0.8324 0.5078 0.2680 0.096 Uiso 1 1 calc R . .
C21 C 0.4111(18) -0.3957(18) 0.4150(13) 0.40(2) Uani 1 1 d U . .
H21A H 0.4436 -0.3833 0.4637 0.606 Uiso 1 1 calc R . .
H21B H 0.3691 -0.4437 0.4158 0.606 Uiso 1 1 calc R . .
H21C H 0.3701 -0.3526 0.4000 0.606 Uiso 1 1 calc R . .
C22 C 0.4455(15) -0.4256(14) 0.2950(10) 0.278(14) Uani 1 1 d U . .
H22A H 0.5024 -0.4317 0.2660 0.417 Uiso 1 1 calc R . .
H22B H 0.4051 -0.3840 0.2756 0.417 Uiso 1 1 calc R . .
H22C H 0.4054 -0.4747 0.2928 0.417 Uiso 1 1 calc R . .
C23 C 0.4794(13) -0.4059(9) 0.3680(9) 0.162(6) Uani 1 1 d U . .
C24 C 0.5645(9) -0.3415(6) 0.3749(6) 0.087(3) Uani 1 1 d . . .
C25 C 0.6502(11) -0.3517(6) 0.4239(6) 0.108(4) Uani 1 1 d . . .
H25 H 0.6505 -0.3981 0.4503 0.129 Uiso 1 1 calc R . .
C26 C 0.7325(11) -0.3006(7) 0.4364(6) 0.099(4) Uani 1 1 d . . .
C27 C 0.8271(14) -0.3277(9) 0.4829(8) 0.153(6) Uani 1 1 d U . .
C28 C 0.9118(13) -0.3377(13) 0.4354(10) 0.233(11) Uani 1 1 d U . .
H28A H 0.8913 -0.3756 0.3953 0.349 Uiso 1 1 calc R . .
H28B H 0.9689 -0.3565 0.4644 0.349 Uiso 1 1 calc R . .
H28C H 0.9301 -0.2874 0.4155 0.349 Uiso 1 1 calc R . .
C29 C 0.2758(11) -0.1927(12) 0.2494(10) 0.234(10) Uani 1 1 d . . .
H29A H 0.2777 -0.2438 0.2714 0.352 Uiso 1 1 calc R . .
H29B H 0.3304 -0.1869 0.2178 0.352 Uiso 1 1 calc R . .
H29C H 0.2125 -0.1890 0.2204 0.352 Uiso 1 1 calc R . .
C30 C 0.2811(12) -0.0513(13) 0.2697(11) 0.215(10) Uani 1 1 d . . .
H30A H 0.2159 -0.0498 0.2429 0.322 Uiso 1 1 calc R . .
H30B H 0.3329 -0.0494 0.2354 0.322 Uiso 1 1 calc R . .
H30C H 0.2911 -0.0063 0.3044 0.322 Uiso 1 1 calc R . .
C31 C 0.2868(10) -0.1265(12) 0.3107(10) 0.160(7) Uani 1 1 d . . .
C32 C 0.3910(8) -0.1299(7) 0.3535(7) 0.105(4) Uani 1 1 d . . .
C33 C 0.3950(8) -0.1419(8) 0.4273(8) 0.114(4) Uani 1 1 d . . .
H33 H 0.3340 -0.1490 0.4488 0.137 Uiso 1 1 calc R . .
C34 C 0.4841(10) -0.1444(7) 0.4733(6) 0.100(4) Uani 1 1 d . . .
C35 C 0.4769(11) -0.1504(12) 0.5571(7) 0.141(6) Uani 1 1 d . . .
C36 C 0.5232(13) -0.0794(9) 0.5961(7) 0.173(7) Uani 1 1 d . . .
H36A H 0.4863 -0.0339 0.5816 0.260 Uiso 1 1 calc R . .
H36B H 0.5920 -0.0722 0.5838 0.260 Uiso 1 1 calc R . .
H36C H 0.5219 -0.0850 0.6487 0.260 Uiso 1 1 calc R . .
C37 C 0.536(2) -0.2169(11) 0.5837(9) 0.247(13) Uani 1 1 d . . .
H37A H 0.5084 -0.2659 0.5597 0.371 Uiso 1 1 calc R . .
H37B H 0.5335 -0.2198 0.6365 0.371 Uiso 1 1 calc R . .
H37C H 0.6052 -0.2085 0.5723 0.371 Uiso 1 1 calc R . .
C38 C 0.4963(14) -0.2338(12) 0.0753(9) 0.228(10) Uani 1 1 d . . .
H38A H 0.5109 -0.2774 0.1066 0.342 Uiso 1 1 calc R . .
H38B H 0.4777 -0.2541 0.0254 0.342 Uiso 1 1 calc R . .
H38C H 0.4413 -0.2055 0.0934 0.342 Uiso 1 1 calc R . .
C39 C 0.577(2) -0.1155(12) 0.0333(11) 0.35(2) Uani 1 1 d . . .
H39A H 0.6423 -0.0877 0.0400 0.525 Uiso 1 1 calc R . .
H39B H 0.5265 -0.0812 0.0494 0.525 Uiso 1 1 calc R . .
H39C H 0.5622 -0.1308 -0.0183 0.525 Uiso 1 1 calc R . .
C40 C 0.5782(12) -0.1845(9) 0.0759(6) 0.134(5) Uani 1 1 d . . .
C41 C 0.6433(9) -0.1734(5) 0.1504(5) 0.085(3) Uani 1 1 d . . .
C42 C 0.7454(10) -0.1551(6) 0.1521(7) 0.100(4) Uani 1 1 d . . .
H42 H 0.7730 -0.1469 0.1071 0.120 Uiso 1 1 calc R . .
C43 C 0.8096(8) -0.1481(6) 0.2157(8) 0.091(3) Uani 1 1 d . . .
C44 C 0.9217(9) -0.1366(9) 0.2066(8) 0.129(5) Uani 1 1 d . . .
C45 C 0.9643(11) -0.0678(10) 0.2531(12) 0.256(12) Uani 1 1 d . . .
H45A H 0.9350 -0.0201 0.2356 0.383 Uiso 1 1 calc R . .
H45B H 1.0363 -0.0635 0.2504 0.383 Uiso 1 1 calc R . .
H45C H 0.9495 -0.0747 0.3037 0.383 Uiso 1 1 calc R . .
C46 C 0.9681(10) -0.2093(11) 0.2327(12) 0.220(10) Uani 1 1 d . . .
H46A H 0.9411 -0.2543 0.2019 0.331 Uiso 1 1 calc R . .
H46B H 0.9535 -0.2169 0.2833 0.331 Uiso 1 1 calc R . .
H46C H 1.0401 -0.2040 0.2300 0.331 Uiso 1 1 calc R . .
C47 C 1.0778(12) 0.1475(10) 0.3003(9) 0.180(7) Uani 1 1 d . . .
H47A H 1.0180 0.1142 0.3047 0.270 Uiso 1 1 calc R . .
H47B H 1.0713 0.1982 0.3254 0.270 Uiso 1 1 calc R . .
H47C H 1.1357 0.1223 0.3224 0.270 Uiso 1 1 calc R . .
C48 C 1.1719(13) 0.2042(18) 0.2138(14) 0.35(2) Uani 1 1 d . . .
H48A H 1.1772 0.2098 0.1616 0.522 Uiso 1 1 calc R . .
H48B H 1.2310 0.1800 0.2351 0.522 Uiso 1 1 calc R . .
H48C H 1.1665 0.2559 0.2376 0.522 Uiso 1 1 calc R . .
C49 C 1.0905(11) 0.1588(10) 0.2240(9) 0.139(5) Uani 1 1 d . . .
C50 C 0.9958(8) 0.1894(7) 0.1836(6) 0.091(3) Uani 1 1 d . . .
C51 C 0.9552(10) 0.1462(7) 0.1208(7) 0.105(4) Uani 1 1 d . . .
H51 H 0.9884 0.1011 0.1068 0.126 Uiso 1 1 calc R . .
C52 C 0.8698(9) 0.1639(6) 0.0769(6) 0.088(3) Uani 1 1 d . . .
C53 C 0.8317(14) 0.1124(9) 0.0082(9) 0.184(7) Uani 1 1 d DU . .
C54 C 0.759(2) 0.0639(17) 0.0137(12) 0.405(17) Uani 1 1 d DU . .
H54A H 0.7252 0.0779 0.0571 0.608 Uiso 1 1 calc R . .
H54B H 0.7834 0.0112 0.0178 0.608 Uiso 1 1 calc R . .
H54C H 0.7124 0.0653 -0.0296 0.608 Uiso 1 1 calc R . .
C55 C 0.8900(17) 0.1117(15) -0.0491(10) 0.330(14) Uani 1 1 d DU . .
H55A H 0.9365 0.1575 -0.0443 0.495 Uiso 1 1 calc R . .
H55B H 0.8481 0.1132 -0.0948 0.495 Uiso 1 1 calc R . .
H55C H 0.9272 0.0640 -0.0492 0.495 Uiso 1 1 calc R . .
C56 C 1.1326(18) 0.4671(12) 0.3302(9) 0.298(15) Uani 1 1 d . . .
H56A H 1.1626 0.4162 0.3284 0.447 Uiso 1 1 calc R . .
H56B H 1.0642 0.4604 0.3436 0.447 Uiso 1 1 calc R . .
H56C H 1.1708 0.5019 0.3666 0.447 Uiso 1 1 calc R . .
C57 C 1.1327(10) 0.5011(8) 0.2587(7) 0.117(4) Uani 1 1 d . . .
C58 C 1.0866(13) 0.5811(10) 0.2654(10) 0.204(9) Uani 1 1 d . . .
H58A H 1.0867 0.6064 0.2187 0.306 Uiso 1 1 calc R . .
H58B H 1.1255 0.6139 0.3030 0.306 Uiso 1 1 calc R . .
H58C H 1.0183 0.5739 0.2788 0.306 Uiso 1 1 calc R . .
C59 C 1.0644(8) 0.4504(6) 0.2015(6) 0.080(3) Uani 1 1 d . . .
C60 C 1.1076(7) 0.4292(6) 0.1359(6) 0.088(3) Uani 1 1 d . . .
H60 H 1.1747 0.4461 0.1323 0.106 Uiso 1 1 calc R . .
C61 C 1.0601(7) 0.3859(6) 0.0770(5) 0.078(3) Uani 1 1 d . . .
C62 C 1.1467(13) 0.2909(9) 0.0024(8) 0.188(7) Uani 1 1 d . . .
H62A H 1.1865 0.2783 0.0467 0.282 Uiso 1 1 calc R . .
H62B H 1.1860 0.2846 -0.0397 0.282 Uiso 1 1 calc R . .
H62C H 1.0873 0.2557 -0.0042 0.282 Uiso 1 1 calc R . .
C63 C 1.1165(9) 0.3735(7) 0.0090(7) 0.099(3) Uani 1 1 d . . .
C64 C 1.0545(11) 0.3971(9) -0.0576(7) 0.148(5) Uani 1 1 d . . .
H64A H 1.0370 0.4516 -0.0509 0.222 Uiso 1 1 calc R . .
H64B H 0.9939 0.3634 -0.0646 0.222 Uiso 1 1 calc R . .
H64C H 1.0925 0.3916 -0.1005 0.222 Uiso 1 1 calc R . .
C65 C 0.8195(17) 0.4354(9) 0.4254(7) 0.226(10) Uani 1 1 d . . .
H65A H 0.7881 0.4808 0.4047 0.338 Uiso 1 1 calc R . .
H65B H 0.8843 0.4299 0.4062 0.338 Uiso 1 1 calc R . .
H65C H 0.8281 0.4427 0.4786 0.338 Uiso 1 1 calc R . .
C66 C 0.7535(10) 0.3617(8) 0.4048(6) 0.108(4) Uani 1 1 d . . .
C67 C 0.8029(12) 0.2938(8) 0.4376(6) 0.152(6) Uani 1 1 d . . .
H67A H 0.7608 0.2462 0.4264 0.228 Uiso 1 1 calc R . .
H67B H 0.8131 0.3028 0.4906 0.228 Uiso 1 1 calc R . .
H67C H 0.8671 0.2878 0.4174 0.228 Uiso 1 1 calc R . .
C68 C 0.7361(9) 0.3486(6) 0.3206(5) 0.083(3) Uani 1 1 d . . .
C69 C 0.6402(8) 0.3436(6) 0.2887(6) 0.092(3) Uani 1 1 d . . .
H69 H 0.5883 0.3516 0.3196 0.110 Uiso 1 1 calc R . .
C70 C 0.6133(8) 0.3278(6) 0.2150(6) 0.083(3) Uani 1 1 d . . .
C71 C 0.4987(9) 0.3247(10) 0.1945(8) 0.141(5) Uani 1 1 d . . .
C72 C 0.4664(13) 0.2474(13) 0.1705(15) 0.300(15) Uani 1 1 d . . .
H72A H 0.4805 0.2118 0.2099 0.449 Uiso 1 1 calc R . .
H72B H 0.5015 0.2315 0.1282 0.449 Uiso 1 1 calc R . .
H72C H 0.3949 0.2455 0.1569 0.449 Uiso 1 1 calc R . .
C73 C 0.4763(11) 0.3762(11) 0.1347(12) 0.242(11) Uani 1 1 d . . .
H73A H 0.5001 0.4297 0.1495 0.362 Uiso 1 1 calc R . .
H73B H 0.4045 0.3748 0.1226 0.362 Uiso 1 1 calc R . .
H73C H 0.5093 0.3586 0.0919 0.362 Uiso 1 1 calc R . .
C74 C 0.8572(18) -0.2744(12) 0.5392(12) 0.302(16) Uani 1 1 d . . .
H74A H 0.8034 -0.2687 0.5713 0.453 Uiso 1 1 calc R . .
H74B H 0.8739 -0.2237 0.5193 0.453 Uiso 1 1 calc R . .
H74C H 0.9157 -0.2928 0.5670 0.453 Uiso 1 1 calc R . .
N1 N 0.7458(6) -0.0477(5) 0.4121(5) 0.076(2) Uani 1 1 d . . .
N2 N 0.6429(6) -0.0150(4) 0.2849(4) 0.074(2) Uani 1 1 d . . .
N3 N 0.7731(5) 0.4806(4) 0.1683(4) 0.0643(18) Uani 1 1 d . . .
N4 N 0.7603(5) 0.3946(4) 0.0400(4) 0.0692(19) Uani 1 1 d . . .
O1 O 0.6746(4) 0.3156(3) 0.1660(3) 0.0737(16) Uani 1 1 d . . .
O2 O 0.8170(5) 0.3437(4) 0.2851(3) 0.0781(17) Uani 1 1 d . . .
O3 O 0.8196(5) 0.2236(4) 0.0890(3) 0.0767(16) Uani 1 1 d . . .
O4 O 0.9585(5) 0.2498(4) 0.2098(3) 0.0863(19) Uani 1 1 d . . .
O5 O 0.9701(5) 0.3553(3) 0.0754(3) 0.0773(17) Uani 1 1 d . . .
O6 O 0.9762(4) 0.4299(4) 0.2152(3) 0.0773(17) Uani 1 1 d . . .
O7 O 0.7825(4) -0.1520(4) 0.2803(4) 0.0844(18) Uani 1 1 d . . .
O8 O 0.5947(5) -0.1835(3) 0.2079(3) 0.0771(17) Uani 1 1 d . . .
O9 O 0.5555(5) -0.2825(4) 0.3336(3) 0.0821(18) Uani 1 1 d . . .
O10 O 0.7406(5) -0.2350(4) 0.4060(4) 0.0871(19) Uani 1 1 d . . .
O11 O 0.5707(5) -0.1429(4) 0.4505(3) 0.0844(18) Uani 1 1 d . . .
O12 O 0.4672(4) -0.1221(4) 0.3158(3) 0.0819(18) Uani 1 1 d . . .
Dy1 Dy 0.85025(3) 0.34144(2) 0.16093(2) 0.06078(15) Uani 1 1 d . . .
Dy2 Dy 0.63203(3) -0.15647(2) 0.33548(2) 0.06079(15) 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 N2 1.304(12) . ?
C1 C2 1.391(14) . ?
C2 C3 1.363(17) . ?
C3 C4 1.372(18) . ?
C4 C5 1.368(14) . ?
C5 N2 1.329(11) . ?
C5 C6 1.463(14) . ?
C6 N1 1.354(12) . ?
C6 C7 1.392(14) . ?
C7 C8 1.376(18) . ?
C8 C9 1.387(19) . ?
C9 C10 1.364(14) . ?
C10 N1 1.336(12) . ?
C11 N4 1.329(10) . ?
C11 C12 1.374(13) . ?
C12 C13 1.374(14) . ?
C13 C14 1.371(13) . ?
C14 C15 1.394(12) . ?
C15 N4 1.321(10) . ?
C15 C16 1.460(11) . ?
C16 N3 1.346(10) . ?
C16 C17 1.364(12) . ?
C17 C18 1.349(12) . ?
C18 C19 1.371(13) . ?
C19 C20 1.384(12) . ?
C20 N3 1.312(9) . ?
C21 C23 1.30(2) . ?
C22 C23 1.380(19) . ?
C23 C24 1.523(15) . ?
C24 O9 1.269(11) . ?
C24 C25 1.405(15) . ?
C25 C26 1.358(15) . ?
C26 O10 1.256(12) . ?
C26 C27 1.550(17) . ?
C27 C74 1.353(19) . ?
C27 C28 1.48(2) . ?
C29 C31 1.53(2) . ?
C30 C31 1.49(2) . ?
C31 C32 1.535(17) . ?
C32 O12 1.267(11) . ?
C32 C33 1.352(15) . ?
C33 C34 1.393(15) . ?
C34 O11 1.250(11) . ?
C34 C35 1.531(15) . ?
C35 C36 1.448(18) . ?
C35 C37 1.47(2) . ?
C38 C40 1.336(17) . ?
C39 C40 1.416(19) . ?
C40 C41 1.540(15) . ?
C41 O8 1.276(10) . ?
C41 C42 1.374(14) . ?
C42 C43 1.372(14) . ?
C43 O7 1.251(12) . ?
C43 C44 1.513(14) . ?
C44 C46 1.47(2) . ?
C44 C45 1.467(17) . ?
C47 C49 1.420(17) . ?
C48 C49 1.32(2) . ?
C49 C50 1.523(16) . ?
C50 O4 1.242(11) . ?
C50 C51 1.380(14) . ?
C51 C52 1.382(14) . ?
C52 O3 1.250(11) . ?
C52 C53 1.522(15) . ?
C53 C54 1.247(15) . ?
C53 C55 1.339(19) . ?
C56 C57 1.434(19) . ?
C57 C58 1.506(18) . ?
C57 C59 1.526(13) . ?
C59 O6 1.250(10) . ?
C59 C60 1.396(12) . ?
C60 C61 1.361(12) . ?
C61 O5 1.276(10) . ?
C61 C63 1.498(12) . ?
C62 C63 1.464(16) . ?
C63 C64 1.481(16) . ?
C65 C66 1.501(18) . ?
C66 C67 1.464(16) . ?
C66 C68 1.526(13) . ?
C68 O2 1.297(11) . ?
C68 C69 1.353(13) . ?
C69 C70 1.362(13) . ?
C70 O1 1.265(11) . ?
C70 C71 1.534(15) . ?
C71 C72 1.39(2) . ?
C71 C73 1.432(18) . ?
N1 Dy2 2.599(7) . ?
N2 Dy2 2.582(7) . ?
N3 Dy1 2.597(7) . ?
N4 Dy1 2.614(7) . ?
O1 Dy1 2.361(6) . ?
O2 Dy1 2.318(6) . ?
O3 Dy1 2.326(6) . ?
O4 Dy1 2.306(7) . ?
O5 Dy1 2.312(6) . ?
O6 Dy1 2.316(6) . ?
O7 Dy2 2.299(6) . ?
O8 Dy2 2.341(6) . ?
O9 Dy2 2.304(6) . ?
O10 Dy2 2.336(7) . ?
O11 Dy2 2.296(6) . ?
O12 Dy2 2.291(6) . ?

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
N2 C1 C2 123.4(12) . . ?
C3 C2 C1 116.5(13) . . ?
C2 C3 C4 121.3(13) . . ?
C5 C4 C3 117.1(14) . . ?
N2 C5 C4 123.0(12) . . ?
N2 C5 C6 115.5(9) . . ?
C4 C5 C6 121.5(12) . . ?
N1 C6 C7 119.5(12) . . ?
N1 C6 C5 117.7(9) . . ?
C7 C6 C5 122.8(12) . . ?
C8 C7 C6 118.6(14) . . ?
C7 C8 C9 122.2(14) . . ?
C10 C9 C8 115.3(14) . . ?
N1 C10 C9 124.4(12) . . ?
N4 C11 C12 121.7(10) . . ?
C11 C12 C13 119.4(10) . . ?
C14 C13 C12 117.9(10) . . ?
C13 C14 C15 120.6(10) . . ?
N4 C15 C14 119.7(8) . . ?
N4 C15 C16 117.9(8) . . ?
C14 C15 C16 122.3(9) . . ?
N3 C16 C17 120.8(8) . . ?
N3 C16 C15 116.0(7) . . ?
C17 C16 C15 123.2(9) . . ?
C18 C17 C16 120.4(10) . . ?
C17 C18 C19 119.5(9) . . ?
C18 C19 C20 117.6(9) . . ?
N3 C20 C19 123.0(9) . . ?
C21 C23 C22 117(2) . . ?
C21 C23 C24 113.8(15) . . ?
C22 C23 C24 112.8(14) . . ?
O9 C24 C25 123.4(10) . . ?
O9 C24 C23 117.6(11) . . ?
C25 C24 C23 118.9(12) . . ?
C26 C25 C24 126.5(10) . . ?
O10 C26 C25 123.3(11) . . ?
O10 C26 C27 117.1(12) . . ?
C25 C26 C27 119.2(12) . . ?
C74 C27 C28 108.8(19) . . ?
C74 C27 C26 111.4(13) . . ?
C28 C27 C26 110.4(13) . . ?
C30 C31 C29 104.2(17) . . ?
C30 C31 C32 110.0(14) . . ?
C29 C31 C32 109.0(12) . . ?
O12 C32 C33 125.1(10) . . ?
O12 C32 C31 116.4(13) . . ?
C33 C32 C31 118.4(12) . . ?
C32 C33 C34 124.6(10) . . ?
O11 C34 C33 124.2(10) . . ?
O11 C34 C35 117.1(11) . . ?
C33 C34 C35 118.8(11) . . ?
C36 C35 C37 105.8(14) . . ?
C36 C35 C34 110.1(13) . . ?
C37 C35 C34 109.3(13) . . ?
C38 C40 C39 120.9(17) . . ?
C38 C40 C41 116.2(12) . . ?
C39 C40 C41 113.8(12) . . ?
O8 C41 C42 124.6(10) . . ?
O8 C41 C40 114.6(10) . . ?
C42 C41 C40 120.8(11) . . ?
C41 C42 C43 124.5(10) . . ?
O7 C43 C42 124.9(10) . . ?
O7 C43 C44 117.7(12) . . ?
C42 C43 C44 117.4(11) . . ?
C46 C44 C45 109.3(16) . . ?
C46 C44 C43 106.2(11) . . ?
C45 C44 C43 109.9(10) . . ?
C48 C49 C47 112.7(17) . . ?
C48 C49 C50 111.7(14) . . ?
C47 C49 C50 111.9(13) . . ?
O4 C50 C51 124.2(11) . . ?
O4 C50 C49 118.6(11) . . ?
C51 C50 C49 117.2(12) . . ?
C50 C51 C52 125.9(10) . . ?
O3 C52 C51 123.2(10) . . ?
O3 C52 C53 115.1(12) . . ?
C51 C52 C53 121.7(12) . . ?
C54 C53 C55 123.7(15) . . ?
C54 C53 C52 117.9(16) . . ?
C55 C53 C52 117.1(14) . . ?
C56 C57 C58 106.9(15) . . ?
C56 C57 C59 110.2(11) . . ?
C58 C57 C59 106.8(11) . . ?
O6 C59 C60 124.3(9) . . ?
O6 C59 C57 120.1(9) . . ?
C60 C59 C57 115.6(10) . . ?
C61 C60 C59 125.7(9) . . ?
O5 C61 C60 124.3(9) . . ?
O5 C61 C63 117.5(9) . . ?
C60 C61 C63 118.2(9) . . ?
C62 C63 C64 112.4(12) . . ?
C62 C63 C61 110.4(10) . . ?
C64 C63 C61 109.9(10) . . ?
C67 C66 C65 108.2(12) . . ?
C67 C66 C68 110.5(10) . . ?
C65 C66 C68 111.3(10) . . ?
O2 C68 C69 125.2(9) . . ?
O2 C68 C66 115.7(10) . . ?
C69 C68 C66 119.1(10) . . ?
C68 C69 C70 125.3(9) . . ?
O1 C70 C69 125.0(10) . . ?
O1 C70 C71 120.9(11) . . ?
C69 C70 C71 114.1(11) . . ?
C72 C71 C73 108.1(16) . . ?
C72 C71 C70 109.3(14) . . ?
C73 C71 C70 109.7(11) . . ?
C10 N1 C6 119.9(9) . . ?
C10 N1 Dy2 120.3(7) . . ?
C6 N1 Dy2 119.6(7) . . ?
C1 N2 C5 118.5(9) . . ?
C1 N2 Dy2 118.6(7) . . ?
C5 N2 Dy2 121.6(7) . . ?
C20 N3 C16 118.8(8) . . ?
C20 N3 Dy1 119.4(6) . . ?
C16 N3 Dy1 121.5(5) . . ?
C15 N4 C11 120.6(8) . . ?
C15 N4 Dy1 120.7(5) . . ?
C11 N4 Dy1 118.3(6) . . ?
C70 O1 Dy1 134.0(6) . . ?
C68 O2 Dy1 134.8(6) . . ?
C52 O3 Dy1 134.4(7) . . ?
C50 O4 Dy1 133.8(7) . . ?
C61 O5 Dy1 135.3(6) . . ?
C59 O6 Dy1 135.4(6) . . ?
C43 O7 Dy2 136.7(7) . . ?
C41 O8 Dy2 134.2(6) . . ?
C24 O9 Dy2 134.3(6) . . ?
C26 O10 Dy2 135.7(8) . . ?
C34 O11 Dy2 134.3(7) . . ?
C32 O12 Dy2 132.9(8) . . ?
O4 Dy1 O5 83.3(2) . . ?
O4 Dy1 O6 81.6(2) . . ?
O5 Dy1 O6 73.4(2) . . ?
O4 Dy1 O2 77.4(2) . . ?
O5 Dy1 O2 147.2(2) . . ?
O6 Dy1 O2 77.6(2) . . ?
O4 Dy1 O3 72.8(2) . . ?
O5 Dy1 O3 78.8(2) . . ?
O6 Dy1 O3 144.1(2) . . ?
O2 Dy1 O3 119.3(2) . . ?
O4 Dy1 O1 118.1(2) . . ?
O5 Dy1 O1 140.5(2) . . ?
O6 Dy1 O1 138.3(2) . . ?
O2 Dy1 O1 72.3(2) . . ?
O3 Dy1 O1 77.2(2) . . ?
O4 Dy1 N3 150.1(2) . . ?
O5 Dy1 N3 103.9(2) . . ?
O6 Dy1 N3 73.1(2) . . ?
O2 Dy1 N3 81.8(2) . . ?
O3 Dy1 N3 136.8(2) . . ?
O1 Dy1 N3 74.5(2) . . ?
O4 Dy1 N4 145.9(2) . . ?
O5 Dy1 N4 72.3(2) . . ?
O6 Dy1 N4 112.5(2) . . ?
O2 Dy1 N4 134.6(2) . . ?
O3 Dy1 N4 79.2(2) . . ?
O1 Dy1 N4 72.7(2) . . ?
N3 Dy1 N4 61.6(2) . . ?
O12 Dy2 O11 73.4(2) . . ?
O12 Dy2 O7 141.2(2) . . ?
O11 Dy2 O7 140.6(2) . . ?
O12 Dy2 O9 81.7(2) . . ?
O11 Dy2 O9 84.1(2) . . ?
O7 Dy2 O9 113.5(2) . . ?
O12 Dy2 O10 143.9(2) . . ?
O11 Dy2 O10 78.7(2) . . ?
O7 Dy2 O10 74.0(2) . . ?
O9 Dy2 O10 73.0(2) . . ?
O12 Dy2 O8 76.6(2) . . ?
O11 Dy2 O8 147.0(2) . . ?
O7 Dy2 O8 72.4(2) . . ?
O9 Dy2 O8 78.3(2) . . ?
O10 Dy2 O8 121.2(2) . . ?
O12 Dy2 N2 75.2(2) . . ?
O11 Dy2 N2 106.2(2) . . ?
O7 Dy2 N2 76.3(2) . . ?
O9 Dy2 N2 150.4(3) . . ?
O10 Dy2 N2 135.7(2) . . ?
O8 Dy2 N2 78.6(2) . . ?
O12 Dy2 N1 113.0(2) . . ?
O11 Dy2 N1 72.5(2) . . ?
O7 Dy2 N1 74.8(2) . . ?
O9 Dy2 N1 146.4(3) . . ?
O10 Dy2 N1 78.9(2) . . ?
O8 Dy2 N1 133.3(2) . . ?
N2 Dy2 N1 62.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_123_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1563201'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H52 Lu N2 O6, C37 H53 Lu N2 O6'
_chemical_formula_sum            'C74 H105 Lu2 N4 O12'
_chemical_formula_weight         1592.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.910(5)
_cell_length_b                   16.376(5)
_cell_length_c                   17.851(5)
_cell_angle_alpha                90.622(5)
_cell_angle_beta                 94.243(5)
_cell_angle_gamma                90.447(5)
_cell_volume                     3763(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7728
_cell_measurement_theta_min      3.2193
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11162
_reflns_number_total             13241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         13241
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+4.0882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, C29, C47, C50, C68, C74, C86, C90, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C38, C40, C64, C79, C81, C6, C8, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C23 \\sim C29 \\sim C47 \\sim C50 \\sim C68 \\sim C74 \\sim C86 \\sim C90 \\sim
C14: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C38 \\sim C40 \\sim C64 \\sim C79 \\sim C81 \\sim C6 \\sim C8 \\sim
C12: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C11) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C41(H41), C42(H42), C46(H46), C47(H47), C49(H49),
 C69(H69), C90(H90), C92(H92), C95(H95)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C45(H45), C48(H48), C51(H51), C52(H52), C57(H57), C61(H61),
 C62(H62), C63(H63), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74), C75(H75),
  C76(H76), C79(H79), C80(H80), C88(H88), C91(H91), C93(H93), C10(H10)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C), C85(H85A,H85B,H85C),
 C89(H89A,H89B,H89C), C99(H99A,H99B,H99C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu -0.14607(2) 0.15707(2) 0.16332(2) 0.01576(5) Uani 1 1 d . . . . .
Lu2 Lu -0.37922(2) 0.65175(2) 0.33650(2) 0.01604(5) Uani 1 1 d . . . . .
C3 C -0.2946(3) 0.0351(2) 0.0412(2) 0.0205(9) Uani 1 1 d . . . . .
O4 O -0.2360(2) 0.64958(17) 0.27147(14) 0.0217(6) Uani 1 1 d . . . . .
O5 O -0.1840(2) 0.15718(16) 0.28520(15) 0.0220(6) Uani 1 1 d . . . . .
O6 O -0.3229(2) 0.17351(17) 0.16267(15) 0.0244(7) Uani 1 1 d . . . . .
C7 C -0.1330(3) 0.3335(2) 0.0808(2) 0.0208(9) Uani 1 1 d . . . . .
O8 O -0.5476(2) 0.61419(17) 0.32558(15) 0.0237(7) Uani 1 1 d . . . . .
O9 O -0.0233(2) 0.15143(16) 0.07867(14) 0.0211(6) Uani 1 1 d . . . . .
O10 O -0.1843(2) 0.27005(16) 0.09422(15) 0.0201(6) Uani 1 1 d . . . . .
O11 O -0.4259(2) 0.64202(18) 0.45554(15) 0.0250(7) Uani 1 1 d . . . . .
O12 O -0.0214(2) 0.07439(16) 0.21685(14) 0.0214(6) Uani 1 1 d . . . . .
O13 O -0.4352(2) 0.67664(16) 0.21353(14) 0.0214(6) Uani 1 1 d . . . . .
O14 O -0.4502(2) 0.77666(17) 0.34021(15) 0.0255(7) Uani 1 1 d . . . . .
N15 N -0.2260(2) 0.0165(2) 0.16830(18) 0.0202(7) Uani 1 1 d . . . . .
O16 O -0.2587(2) 0.73209(16) 0.40319(15) 0.0214(6) Uani 1 1 d . . . . .
N17 N -0.2278(2) 0.0986(2) 0.04170(18) 0.0211(8) Uani 1 1 d . . . . .
N18 N -0.2646(2) 0.5456(2) 0.39974(18) 0.0205(8) Uani 1 1 d . . . . .
O19 O -0.0398(2) 0.25624(17) 0.21426(15) 0.0251(7) Uani 1 1 d . . . . .
N20 N -0.3835(2) 0.5106(2) 0.27725(18) 0.0211(8) Uani 1 1 d . . . . .
C21 C -0.1925(4) 0.4737(3) 0.0360(3) 0.0479(14) Uani 1 1 d . . . . .
H21A H -0.231530 0.476657 0.079681 0.072 Uiso 1 1 calc GR . . . .
H21B H -0.229808 0.500748 -0.004974 0.072 Uiso 1 1 calc GR . . . .
H21C H -0.126180 0.499901 0.046658 0.072 Uiso 1 1 calc GR . . . .
C22 C -0.0559(3) 0.5649(3) 0.2288(3) 0.0325(11) Uani 1 1 d . . . . .
H22A H -0.060758 0.571886 0.281927 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.015832 0.560483 0.218520 0.049 Uiso 1 1 calc GR . . . .
H22C H -0.092519 0.516061 0.211956 0.049 Uiso 1 1 calc GR . . . .
C23 C -0.4477(5) 0.5862(4) 0.6066(3) 0.069(2) Uani 1 1 d . U . . .
H23A H -0.377057 0.587770 0.593201 0.104 Uiso 1 1 calc GR . . . .
H23B H -0.479239 0.535119 0.590365 0.104 Uiso 1 1 calc GR . . . .
H23C H -0.449064 0.591719 0.660090 0.104 Uiso 1 1 calc GR . . . .
C24 C -0.5598(4) 0.7311(3) 0.0940(3) 0.0418(13) Uani 1 1 d . . . . .
H24A H -0.600547 0.703860 0.129154 0.063 Uiso 1 1 calc GR . . . .
H24B H -0.600961 0.738325 0.047545 0.063 Uiso 1 1 calc GR . . . .
H24C H -0.537488 0.783466 0.114118 0.063 Uiso 1 1 calc GR . . . .
C25 C -0.2032(4) 0.2132(3) 0.4404(3) 0.0473(14) Uani 1 1 d . U . . .
H25A H -0.136934 0.224017 0.421288 0.071 Uiso 1 1 calc GR . . . .
H25B H -0.194258 0.206094 0.493834 0.071 Uiso 1 1 calc GR . . . .
H25C H -0.248606 0.258351 0.429433 0.071 Uiso 1 1 calc GR . . . .
C26 C -0.1298(4) 0.7683(3) 0.5408(3) 0.0383(12) Uani 1 1 d . . . . .
H26A H -0.111686 0.717577 0.517933 0.057 Uiso 1 1 calc GR . . . .
H26B H -0.186358 0.759338 0.571876 0.057 Uiso 1 1 calc GR . . . .
H26C H -0.070928 0.789553 0.571055 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.0699(3) 0.0557(2) 0.2019(2) 0.0197(9) Uani 1 1 d . . . . .
C28 C -0.0767(4) 0.8416(3) 0.4270(3) 0.0462(13) Uani 1 1 d . . . . .
H28A H -0.015155 0.861586 0.454978 0.069 Uiso 1 1 calc GR . . . .
H28B H -0.098745 0.880576 0.389407 0.069 Uiso 1 1 calc GR . . . .
H28C H -0.062192 0.790568 0.403219 0.069 Uiso 1 1 calc GR . . . .
C29 C -0.7344(4) 0.5566(4) 0.2625(3) 0.0499(14) Uani 1 1 d . U . . .
H29A H -0.691311 0.580296 0.226687 0.075 Uiso 1 1 calc GR . . . .
H29B H -0.804622 0.552545 0.240878 0.075 Uiso 1 1 calc GR . . . .
H29C H -0.709479 0.503183 0.275473 0.075 Uiso 1 1 calc GR . . . .
C30 C -0.2930(3) -0.0115(2) 0.1129(2) 0.0215(9) Uani 1 1 d . . . . .
C31 C 0.0676(3) 0.1225(2) 0.0785(2) 0.0215(9) Uani 1 1 d . . . . .
C34 C 0.1157(3) 0.0777(2) 0.1367(2) 0.0215(9) Uani 1 1 d . . . . .
H34 H 0.183664 0.061262 0.131866 0.026 Uiso 1 1 calc R . . . .
C35 C -0.3955(3) 0.6683(2) 0.1510(2) 0.0194(9) Uani 1 1 d . . . . .
C37 C -0.1767(3) 0.3850(3) 0.0150(2) 0.0271(10) Uani 1 1 d . . . . .
H37 H -0.245374 0.362341 -0.000946 0.033 Uiso 1 1 calc R . . . .
C38 C -0.2496(4) 0.1370(3) 0.4042(2) 0.0318(11) Uani 1 1 d . U . . .
H38 H -0.317534 0.127516 0.423774 0.038 Uiso 1 1 calc R . . . .
C39 C -0.2175(3) 0.6449(2) 0.2029(2) 0.0187(9) Uani 1 1 d . . . . .
C40 C -0.5012(4) 0.1490(5) 0.1727(4) 0.083(2) Uani 1 1 d . U . . .
C41 C 0.1246(3) 0.1367(3) 0.0079(2) 0.0238(10) Uani 1 1 d . . . . .
H41 H 0.192044 0.109566 0.014036 0.029 Uiso 1 1 calc R . . . .
C42 C -0.1036(3) 0.6381(2) 0.1878(2) 0.0225(9) Uani 1 1 d . . . . .
H42 H -0.098370 0.630261 0.133758 0.027 Uiso 1 1 calc R . . . .
C43 C -0.2418(3) 0.4761(2) 0.3638(2) 0.0216(9) Uani 1 1 d . . . . .
C45 C -0.2161(3) 0.5604(3) 0.4672(2) 0.0239(9) Uani 1 1 d . . . . .
H45 H -0.232085 0.608014 0.492665 0.029 Uiso 1 1 calc R . . . .
C46 C 0.0988(3) 0.3519(3) 0.2271(2) 0.0279(10) Uani 1 1 d . . . . .
H46 H 0.122705 0.399543 0.200259 0.033 Uiso 1 1 calc R . . . .
C47 C -0.5058(4) 0.6540(3) 0.5698(3) 0.0390(12) Uani 1 1 d . U . . .
H47 H -0.576453 0.653955 0.586419 0.047 Uiso 1 1 calc R . . . .
C48 C -0.3387(4) -0.1257(3) 0.1858(3) 0.0309(11) Uani 1 1 d . . . . .
H48 H -0.377394 -0.173021 0.191893 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1306(3) 0.0027(3) 0.2592(2) 0.0267(10) Uani 1 1 d . . . . .
H49 H 0.201512 -0.002436 0.243771 0.032 Uiso 1 1 calc R . . . .
C50 C -0.4536(6) 0.7344(4) 0.5925(3) 0.081(2) Uani 1 1 d . U . . .
H50A H -0.447810 0.739536 0.646300 0.121 Uiso 1 1 calc GR . . . .
H50B H -0.494199 0.778579 0.571477 0.121 Uiso 1 1 calc GR . . . .
H50C H -0.385503 0.736259 0.574225 0.121 Uiso 1 1 calc GR . . . .
C51 C -0.2921(3) 0.6502(2) 0.1431(2) 0.0199(9) Uani 1 1 d . . . . .
H51 H -0.271606 0.640932 0.094918 0.024 Uiso 1 1 calc R . . . .
C52 C -0.2190(3) 0.1374(3) -0.0234(2) 0.0239(10) Uani 1 1 d . . . . .
H52 H -0.172063 0.180781 -0.023938 0.029 Uiso 1 1 calc R . . . .
C53 C -0.3055(3) 0.4579(2) 0.2927(2) 0.0219(9) Uani 1 1 d . . . . .
C55 C -0.0479(3) 0.7172(3) 0.2126(3) 0.0312(11) Uani 1 1 d . . . . .
H55A H -0.047791 0.723262 0.266168 0.047 Uiso 1 1 calc GR . . . .
H55B H -0.083242 0.762528 0.188864 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.022308 0.715744 0.198411 0.047 Uiso 1 1 calc GR . . . .
C57 C -0.3596(4) 0.3733(3) 0.1870(3) 0.0326(11) Uani 1 1 d . . . . .
H57 H -0.350738 0.328355 0.155913 0.039 Uiso 1 1 calc R . . . .
C60 C -0.0002(3) 0.3187(2) 0.1859(2) 0.0210(9) Uani 1 1 d . . . . .
C61 C -0.2140(3) -0.0271(2) 0.2312(2) 0.0234(9) Uani 1 1 d . . . . .
H61 H -0.166646 -0.008516 0.269515 0.028 Uiso 1 1 calc R . . . .
C62 C -0.3460(3) 0.8535(3) 0.4287(2) 0.0263(10) Uani 1 1 d . . . . .
H62 H -0.343184 0.900843 0.458077 0.032 Uiso 1 1 calc R . . . .
C63 C -0.0417(3) 0.3582(2) 0.1218(2) 0.0237(9) Uani 1 1 d . . . . .
H63 H -0.006367 0.403564 0.105399 0.028 Uiso 1 1 calc R . . . .
C64 C -0.2658(3) 0.1471(3) 0.3191(2) 0.0269(10) Uani 1 1 d . U . . .
C66 C -0.3570(3) 0.0125(3) -0.0226(2) 0.0265(10) Uani 1 1 d . . . . .
H66 H -0.404805 -0.030153 -0.020881 0.032 Uiso 1 1 calc R . . . .
C67 C -0.3469(3) 0.0543(3) -0.0885(2) 0.0299(11) Uani 1 1 d . . . . .
H67 H -0.387983 0.040321 -0.131842 0.036 Uiso 1 1 calc R . . . .
C68 C -0.6208(3) 0.6195(3) 0.3687(3) 0.0307(10) Uani 1 1 d . U . . .
C69 C -0.1623(3) 0.8293(3) 0.4799(2) 0.0281(10) Uani 1 1 d . . . . .
H69 H -0.175734 0.881810 0.504021 0.034 Uiso 1 1 calc R . . . .
C70 C -0.4516(3) 0.4929(3) 0.2191(2) 0.0264(10) Uani 1 1 d . . . . .
H70 H -0.507080 0.527874 0.208766 0.032 Uiso 1 1 calc R . . . .
C73 C -0.1188(3) 0.4387(3) 0.4629(3) 0.0342(11) Uani 1 1 d . . . . .
H73 H -0.069062 0.403241 0.483911 0.041 Uiso 1 1 calc R . . . .
C74 C -0.6082(3) 0.6339(3) 0.4455(3) 0.0381(12) Uani 1 1 d . U . . .
H74 H -0.667495 0.638369 0.471831 0.046 Uiso 1 1 calc R . . . .
C75 C -0.2681(3) -0.0979(3) 0.2420(2) 0.0286(10) Uani 1 1 d . . . . .
H75 H -0.257196 -0.126641 0.286537 0.034 Uiso 1 1 calc R . . . .
C76 C -0.3509(3) -0.0821(3) 0.1204(2) 0.0288(10) Uani 1 1 d . . . . .
H76 H -0.397699 -0.099837 0.081393 0.035 Uiso 1 1 calc R . . . .
C77 C -0.2612(3) 0.8013(2) 0.4350(2) 0.0221(9) Uani 1 1 d . . . . .
C78 C -0.4345(3) 0.8390(3) 0.3811(2) 0.0281(10) Uani 1 1 d . . . . .
C79 C -0.3656(4) 0.1440(3) 0.2842(3) 0.0433(13) Uani 1 1 d . U . . .
H79 H -0.420020 0.131788 0.313601 0.052 Uiso 1 1 calc R . . . .
C80 C -0.2753(3) 0.1169(3) -0.0893(2) 0.0282(10) Uani 1 1 d . . . . .
H80 H -0.265213 0.144672 -0.133369 0.034 Uiso 1 1 calc R . . . .
C81 C -0.3897(3) 0.1579(3) 0.2081(3) 0.0404(13) Uani 1 1 d . U . . .
C85 C -0.1112(4) 0.3770(3) -0.0513(3) 0.0515(16) Uani 1 1 d . . . . .
H85A H -0.043510 0.400052 -0.038480 0.077 Uiso 1 1 calc GR . . . .
H85B H -0.143708 0.405558 -0.093368 0.077 Uiso 1 1 calc GR . . . .
H85C H -0.104689 0.320344 -0.064340 0.077 Uiso 1 1 calc GR . . . .
C86 C -0.5119(3) 0.6421(3) 0.4854(2) 0.0293(10) Uani 1 1 d . U . . .
C88 C -0.1682(3) 0.4220(3) 0.3935(3) 0.0291(10) Uani 1 1 d . . . . .
H88 H -0.152462 0.375064 0.366888 0.035 Uiso 1 1 calc R . . . .
C89 C 0.0786(4) 0.3776(3) 0.3065(2) 0.0334(11) Uani 1 1 d . . . . .
H89A H 0.029471 0.421400 0.304854 0.050 Uiso 1 1 calc GR . . . .
H89B H 0.142469 0.395734 0.332624 0.050 Uiso 1 1 calc GR . . . .
H89C H 0.051082 0.332095 0.332258 0.050 Uiso 1 1 calc GR . . . .
C90 C -0.7309(4) 0.6091(4) 0.3311(3) 0.0553(13) Uani 1 1 d . U . . .
H90 H -0.776167 0.585464 0.367036 0.066 Uiso 1 1 calc R . . . .
C91 C -0.1437(3) 0.5087(3) 0.5011(2) 0.0295(10) Uani 1 1 d . . . . .
H91 H -0.112293 0.520714 0.548517 0.035 Uiso 1 1 calc R . . . .
C92 C -0.5192(4) 0.9040(3) 0.3753(3) 0.0486(14) Uani 1 1 d . . . . .
H92 H -0.483683 0.956471 0.385835 0.058 Uiso 1 1 calc R . . . .
C93 C -0.2899(3) 0.3903(3) 0.2476(3) 0.0293(11) Uani 1 1 d . . . . .
H93 H -0.232984 0.356764 0.258162 0.035 Uiso 1 1 calc R . . . .
C95 C -0.4670(3) 0.6808(3) 0.0802(2) 0.0289(10) Uani 1 1 d . . . . .
H95 H -0.427254 0.709629 0.043797 0.035 Uiso 1 1 calc R . . . .
C99 C -0.5013(5) 0.5992(3) 0.0456(3) 0.0654(19) Uani 1 1 d . . . . .
H99A H -0.538379 0.568875 0.080935 0.098 Uiso 1 1 calc GR . . . .
H99B H -0.441470 0.569080 0.032949 0.098 Uiso 1 1 calc GR . . . .
H99C H -0.545891 0.608060 0.001001 0.098 Uiso 1 1 calc GR . . . .
C10 C -0.4427(4) 0.4247(3) 0.1738(2) 0.0316(11) Uani 1 1 d . . . . .
H10 H -0.492599 0.413618 0.134630 0.038 Uiso 1 1 calc R . . . .
C1 C 0.1831(4) 0.2872(3) 0.2294(3) 0.0467(14) Uani 1 1 d . . . . .
H1A H 0.159676 0.239774 0.254618 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.244935 0.308581 0.256066 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.197767 0.272624 0.179113 0.070 Uiso 1 1 calc GR . . . .
C2 C 0.1438(4) 0.2277(3) -0.0018(3) 0.0422(13) Uani 1 1 d . . . . .
H2A H 0.078881 0.255991 -0.003500 0.063 Uiso 1 1 calc GR . . . .
H2B H 0.176321 0.236401 -0.047764 0.063 Uiso 1 1 calc GR . . . .
H2C H 0.188475 0.248093 0.039733 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.0641(4) 0.0998(3) -0.0598(2) 0.0361(12) Uani 1 1 d . . . . .
H4A H 0.057498 0.041863 -0.053353 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.099890 0.110309 -0.103962 0.054 Uiso 1 1 calc GR . . . .
H4C H -0.003771 0.123559 -0.065112 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.5881(7) 0.8946(6) 0.4310(5) 0.150(5) Uani 1 1 d . U . . .
H11A H -0.621132 0.841923 0.425601 0.226 Uiso 1 1 calc GR . . . .
H11B H -0.639825 0.936394 0.426304 0.226 Uiso 1 1 calc GR . . . .
H11C H -0.550850 0.898954 0.479445 0.226 Uiso 1 1 calc GR . . . .
C5 C 0.0831(4) -0.0822(3) 0.2601(3) 0.0453(14) Uani 1 1 d . . . . .
H5A H 0.012165 -0.078523 0.272577 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.121506 -0.114606 0.296856 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.085417 -0.107320 0.211408 0.068 Uiso 1 1 calc GR . . . .
C6 C -0.1818(4) 0.0634(3) 0.4229(3) 0.0451(13) Uani 1 1 d . U . . .
H6A H -0.115656 0.070712 0.402419 0.068 Uiso 1 1 calc GR . . . .
H6B H -0.215063 0.015020 0.401592 0.068 Uiso 1 1 calc GR . . . .
H6C H -0.171781 0.058128 0.476417 0.068 Uiso 1 1 calc GR . . . .
C8 C -0.5811(4) 0.1337(5) 0.2200(3) 0.074(2) Uani 1 1 d . U . . .
H8A H -0.564825 0.086070 0.249246 0.111 Uiso 1 1 calc GR . . . .
H8B H -0.645284 0.124904 0.190188 0.111 Uiso 1 1 calc GR . . . .
H8C H -0.587879 0.179817 0.252941 0.111 Uiso 1 1 calc GR . . . .
C9 C 0.1366(5) 0.0420(4) 0.3362(3) 0.0555(16) Uani 1 1 d . . . . .
H9A H 0.170313 0.094373 0.334367 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.175687 0.007847 0.371105 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.067790 0.048922 0.352088 0.083 Uiso 1 1 calc GR . . . .
C12 C -0.5205(4) 0.1935(4) 0.1032(3) 0.0570(16) Uani 1 1 d . U . . .
H12A H -0.508847 0.250748 0.112642 0.086 Uiso 1 1 calc GR . . . .
H12B H -0.591071 0.184516 0.083780 0.086 Uiso 1 1 calc GR . . . .
H12C H -0.474286 0.174541 0.067106 0.086 Uiso 1 1 calc GR . . . .
C13 C -0.5692(5) 0.9100(4) 0.2982(3) 0.070(2) Uani 1 1 d . . . . .
H13A H -0.518948 0.927837 0.264721 0.105 Uiso 1 1 calc GR . . . .
H13B H -0.624941 0.948469 0.297794 0.105 Uiso 1 1 calc GR . . . .
H13C H -0.596253 0.857369 0.281962 0.105 Uiso 1 1 calc GR . . . .
C14 C -0.7689(7) 0.6957(5) 0.3104(5) 0.114(2) Uani 1 1 d . U . . .
H14A H -0.726439 0.718234 0.273643 0.171 Uiso 1 1 calc GR . . . .
H14B H -0.764113 0.729928 0.354532 0.171 Uiso 1 1 calc GR . . . .
H14C H -0.839835 0.692896 0.290046 0.171 Uiso 1 1 calc GR . . . .


_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
Lu1 O5 2.265(3) . ?
Lu1 O6 2.300(3) . ?
Lu1 O9 2.271(2) . ?
Lu1 O10 2.272(3) . ?
Lu1 O12 2.274(3) . ?
Lu1 N15 2.520(3) . ?
Lu1 N17 2.519(4) . ?
Lu1 O19 2.258(3) . ?
Lu2 O4 2.255(3) . ?
Lu2 O8 2.248(3) . ?
Lu2 O11 2.258(3) . ?
Lu2 O13 2.301(3) . ?
Lu2 O14 2.250(3) . ?
Lu2 O16 2.287(3) . ?
Lu2 N18 2.514(3) . ?
Lu2 N20 2.530(3) . ?
C3 N17 1.345(5) . ?
C3 C30 1.497(5) . ?
C3 C66 1.389(6) . ?
O4 C39 1.266(4) . ?
O5 C64 1.266(5) . ?
O6 C81 1.253(5) . ?
C7 O10 1.263(5) . ?
C7 C37 1.530(5) . ?
C7 C63 1.395(6) . ?
O8 C68 1.265(5) . ?
O9 C31 1.270(4) . ?
O11 C86 1.267(5) . ?
O12 C27 1.267(4) . ?
O13 C35 1.268(4) . ?
O14 C78 1.255(5) . ?
N15 C30 1.339(5) . ?
N15 C61 1.337(5) . ?
O16 C77 1.264(5) . ?
N17 C52 1.343(5) . ?
N18 C43 1.345(5) . ?
N18 C45 1.335(5) . ?
O19 C60 1.267(5) . ?
N20 C53 1.346(5) . ?
N20 C70 1.337(5) . ?
C21 C37 1.515(6) . ?
C22 C42 1.522(5) . ?
C23 C47 1.477(7) . ?
C24 C95 1.492(6) . ?
C25 C38 1.500(7) . ?
C26 C69 1.523(6) . ?
C27 C34 1.392(5) . ?
C27 C49 1.525(5) . ?
C28 C69 1.519(6) . ?
C29 C90 1.487(8) . ?
C30 C76 1.384(6) . ?
C31 C34 1.390(5) . ?
C31 C41 1.525(5) . ?
C35 C51 1.387(5) . ?
C35 C95 1.526(6) . ?
C37 C85 1.510(6) . ?
C38 C64 1.529(6) . ?
C38 C6 1.520(6) . ?
C39 C42 1.519(5) . ?
C39 C51 1.388(6) . ?
C40 C81 1.535(7) . ?
C40 C8 1.403(7) . ?
C40 C12 1.452(7) . ?
C41 C2 1.523(6) . ?
C41 C4 1.508(6) . ?
C42 C55 1.522(6) . ?
C43 C53 1.487(6) . ?
C43 C88 1.385(5) . ?
C45 C91 1.377(6) . ?
C46 C60 1.520(6) . ?
C46 C89 1.516(6) . ?
C46 C1 1.522(6) . ?
C47 C50 1.514(8) . ?
C47 C86 1.512(6) . ?
C48 C75 1.376(6) . ?
C48 C76 1.376(6) . ?
C49 C5 1.516(6) . ?
C49 C9 1.507(6) . ?
C52 C80 1.372(6) . ?
C53 C93 1.386(6) . ?
C57 C93 1.380(6) . ?
C57 C10 1.377(6) . ?
C60 C63 1.394(5) . ?
C61 C75 1.372(6) . ?
C62 C77 1.393(6) . ?
C62 C78 1.391(6) . ?
C64 C79 1.389(6) . ?
C66 C67 1.383(6) . ?
C67 C80 1.376(6) . ?
C68 C74 1.387(6) . ?
C68 C90 1.534(7) . ?
C69 C77 1.520(6) . ?
C70 C10 1.382(6) . ?
C73 C88 1.375(6) . ?
C73 C91 1.379(7) . ?
C74 C86 1.392(6) . ?
C78 C92 1.530(6) . ?
C79 C81 1.392(6) . ?
C90 C14 1.544(9) . ?
C92 C11 1.391(8) . ?
C92 C13 1.481(7) . ?
C95 C99 1.514(7) . ?

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
O5 Lu1 O6 73.79(10) . . ?
O5 Lu1 O9 148.20(10) . . ?
O5 Lu1 O10 118.31(9) . . ?
O5 Lu1 O12 77.77(9) . . ?
O5 Lu1 N15 80.83(10) . . ?
O5 Lu1 N17 135.92(10) . . ?
O6 Lu1 N15 72.84(10) . . ?
O6 Lu1 N17 71.91(10) . . ?
O9 Lu1 O6 137.97(10) . . ?
O9 Lu1 O10 78.75(9) . . ?
O9 Lu1 O12 75.47(9) . . ?
O9 Lu1 N15 107.21(10) . . ?
O9 Lu1 N17 71.37(10) . . ?
O10 Lu1 O6 73.69(9) . . ?
O10 Lu1 O12 147.60(9) . . ?
O10 Lu1 N15 133.98(10) . . ?
O10 Lu1 N17 76.95(10) . . ?
O12 Lu1 O6 138.50(9) . . ?
O12 Lu1 N15 73.31(10) . . ?
O12 Lu1 N17 112.19(10) . . ?
N17 Lu1 N15 63.20(11) . . ?
O19 Lu1 O5 77.69(10) . . ?
O19 Lu1 O6 119.13(10) . . ?
O19 Lu1 O9 82.09(10) . . ?
O19 Lu1 O10 74.69(10) . . ?
O19 Lu1 O12 82.57(10) . . ?
O19 Lu1 N15 150.55(10) . . ?
O19 Lu1 N17 144.26(10) . . ?
O4 Lu2 O11 140.28(10) . . ?
O4 Lu2 O13 73.96(9) . . ?
O4 Lu2 O16 74.05(10) . . ?
O4 Lu2 N18 75.05(10) . . ?
O4 Lu2 N20 76.31(10) . . ?
O8 Lu2 O4 140.83(10) . . ?
O8 Lu2 O11 74.75(10) . . ?
O8 Lu2 O13 74.60(9) . . ?
O8 Lu2 O14 81.43(10) . . ?
O8 Lu2 O16 144.18(9) . . ?
O8 Lu2 N18 112.71(10) . . ?
O8 Lu2 N20 74.43(10) . . ?
O11 Lu2 O13 145.64(9) . . ?
O11 Lu2 O16 76.89(10) . . ?
O11 Lu2 N18 73.23(10) . . ?
O11 Lu2 N20 108.82(10) . . ?
O13 Lu2 N18 133.96(10) . . ?
O13 Lu2 N20 77.20(10) . . ?
O14 Lu2 O4 112.43(10) . . ?
O14 Lu2 O11 84.62(10) . . ?
O14 Lu2 O13 75.82(10) . . ?
O14 Lu2 O16 74.51(10) . . ?
O14 Lu2 N18 148.57(11) . . ?
O14 Lu2 N20 147.64(11) . . ?
O16 Lu2 O13 122.87(10) . . ?
O16 Lu2 N18 78.86(11) . . ?
O16 Lu2 N20 136.36(10) . . ?
N18 Lu2 N20 62.91(11) . . ?
N17 C3 C30 115.1(4) . . ?
N17 C3 C66 122.2(4) . . ?
C66 C3 C30 122.7(4) . . ?
C39 O4 Lu2 136.0(3) . . ?
C64 O5 Lu1 135.0(3) . . ?
C81 O6 Lu1 134.5(3) . . ?
O10 C7 C37 116.0(4) . . ?
O10 C7 C63 124.2(4) . . ?
C63 C7 C37 119.7(4) . . ?
C68 O8 Lu2 133.7(3) . . ?
C31 O9 Lu1 135.0(2) . . ?
C7 O10 Lu1 133.0(2) . . ?
C86 O11 Lu2 134.4(3) . . ?
C27 O12 Lu1 134.5(2) . . ?
C35 O13 Lu2 134.5(2) . . ?
C78 O14 Lu2 134.7(3) . . ?
C30 N15 Lu1 121.2(2) . . ?
C61 N15 Lu1 120.2(3) . . ?
C61 N15 C30 118.0(4) . . ?
C77 O16 Lu2 134.3(3) . . ?
C3 N17 Lu1 121.1(3) . . ?
C52 N17 Lu1 120.8(3) . . ?
C52 N17 C3 117.4(4) . . ?
C43 N18 Lu2 121.3(3) . . ?
C45 N18 Lu2 120.6(3) . . ?
C45 N18 C43 117.8(3) . . ?
C60 O19 Lu1 131.6(3) . . ?
C53 N20 Lu2 120.7(3) . . ?
C70 N20 Lu2 120.1(3) . . ?
C70 N20 C53 117.8(4) . . ?
O12 C27 C34 124.8(4) . . ?
O12 C27 C49 116.2(3) . . ?
C34 C27 C49 119.0(3) . . ?
N15 C30 C3 115.3(4) . . ?
N15 C30 C76 121.8(4) . . ?
C76 C30 C3 122.7(4) . . ?
O9 C31 C34 124.4(3) . . ?
O9 C31 C41 116.4(3) . . ?
C34 C31 C41 119.2(3) . . ?
C31 C34 C27 125.0(4) . . ?
O13 C35 C51 124.5(4) . . ?
O13 C35 C95 117.1(3) . . ?
C51 C35 C95 118.4(3) . . ?
C21 C37 C7 113.4(4) . . ?
C85 C37 C7 111.1(3) . . ?
C85 C37 C21 111.5(4) . . ?
C25 C38 C64 110.5(4) . . ?
C25 C38 C6 111.0(4) . . ?
C6 C38 C64 110.4(4) . . ?
O4 C39 C42 115.5(4) . . ?
O4 C39 C51 124.7(3) . . ?
C51 C39 C42 119.7(3) . . ?
C8 C40 C81 118.4(5) . . ?
C8 C40 C12 121.3(5) . . ?
C12 C40 C81 113.9(5) . . ?
C2 C41 C31 110.0(3) . . ?
C4 C41 C31 110.3(4) . . ?
C4 C41 C2 111.6(4) . . ?
C39 C42 C22 109.9(3) . . ?
C39 C42 C55 108.9(3) . . ?
C55 C42 C22 111.5(4) . . ?
N18 C43 C53 115.9(3) . . ?
N18 C43 C88 122.3(4) . . ?
C88 C43 C53 121.7(4) . . ?
N18 C45 C91 123.3(4) . . ?
C60 C46 C1 110.2(4) . . ?
C89 C46 C60 110.4(4) . . ?
C89 C46 C1 109.6(4) . . ?
C23 C47 C50 109.6(5) . . ?
C23 C47 C86 110.0(4) . . ?
C86 C47 C50 110.9(4) . . ?
C76 C48 C75 118.6(4) . . ?
C5 C49 C27 110.4(4) . . ?
C9 C49 C27 111.1(4) . . ?
C9 C49 C5 111.4(4) . . ?
C35 C51 C39 123.9(4) . . ?
N17 C52 C80 123.8(4) . . ?
N20 C53 C43 114.3(4) . . ?
N20 C53 C93 122.3(4) . . ?
C93 C53 C43 123.3(4) . . ?
C10 C57 C93 118.2(4) . . ?
O19 C60 C46 115.8(4) . . ?
O19 C60 C63 124.8(4) . . ?
C63 C60 C46 119.4(4) . . ?
N15 C61 C75 123.2(4) . . ?
C78 C62 C77 123.9(4) . . ?
C60 C63 C7 123.8(4) . . ?
O5 C64 C38 115.6(4) . . ?
O5 C64 C79 124.6(4) . . ?
C79 C64 C38 119.8(4) . . ?
C67 C66 C3 118.9(4) . . ?
C80 C67 C66 119.1(4) . . ?
O8 C68 C74 125.0(4) . . ?
O8 C68 C90 116.0(4) . . ?
C74 C68 C90 119.0(4) . . ?
C28 C69 C26 111.0(4) . . ?
C28 C69 C77 109.4(4) . . ?
C77 C69 C26 111.1(4) . . ?
N20 C70 C10 122.6(4) . . ?
C88 C73 C91 119.3(4) . . ?
C68 C74 C86 123.7(4) . . ?
C61 C75 C48 118.8(4) . . ?
C48 C76 C30 119.6(4) . . ?
O16 C77 C62 124.3(4) . . ?
O16 C77 C69 116.5(4) . . ?
C62 C77 C69 119.1(4) . . ?
O14 C78 C62 124.9(4) . . ?
O14 C78 C92 116.3(4) . . ?
C62 C78 C92 118.8(4) . . ?
C64 C79 C81 124.5(4) . . ?
C52 C80 C67 118.5(4) . . ?
O6 C81 C40 114.9(4) . . ?
O6 C81 C79 123.5(4) . . ?
C79 C81 C40 121.5(4) . . ?
O11 C86 C47 115.9(4) . . ?
O11 C86 C74 124.2(4) . . ?
C74 C86 C47 119.9(4) . . ?
C73 C88 C43 118.8(4) . . ?
C29 C90 C68 112.7(4) . . ?
C29 C90 C14 109.8(5) . . ?
C68 C90 C14 106.4(6) . . ?
C45 C91 C73 118.4(4) . . ?
C11 C92 C78 111.2(5) . . ?
C11 C92 C13 114.5(6) . . ?
C13 C92 C78 112.2(4) . . ?
C57 C93 C53 119.3(4) . . ?
C24 C95 C35 112.9(4) . . ?
C24 C95 C99 109.9(4) . . ?
C99 C95 C35 110.4(4) . . ?
C57 C10 C70 119.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
