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

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

data_em1-118
_database_code_depnum_ccdc_archive 'CCDC 1898383'
loop_
_audit_author_name
_audit_author_address
'Eufemio Moreno-Pineda'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_em1-118             
;
PROBLEM: Hirshfeld Test Diff for    C8B      --C9B      .       25.0 s.u.
RESPONSE: Three B alerts of the type PLAT230_ALERT_2_B Hirshfeld  Test Diff were obtained. These are caused by the thermal  movement of the terbutyl groups of the ligands, leading  to larger thermal ellipsoid to the CH3 groups, compared  to the quaternary carbon holding the CH3 groups. 
;
# Added during the CSD deposition process: Wednesday 20 February 2019 01:31 PM
# end Validation Reply Form

_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H120 Dy2 N4 O12, C4 H10 O2'
_chemical_formula_sum            'C78 H130 Dy2 N4 O14'
_chemical_formula_weight         1672.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy2 N4 O12 C30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8743(2)
_cell_length_b                   13.8790(3)
_cell_length_c                   14.8618(4)
_cell_angle_alpha                92.039(2)
_cell_angle_beta                 93.333(2)
_cell_angle_gamma                107.553(2)
_cell_volume                     2131.63(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21010
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.2550
_cell_measurement_theta_min      1.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         4.080
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -90.00 90.00 1.00 180.60 -- 0.00 180.00 252.00 180 2 ω -90.00 20.00 1.00 180.60 -- 0.00 180.00 64.00 110'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032390000
_diffrn_orient_matrix_UB_12      -0.0277168000
_diffrn_orient_matrix_UB_13      0.0394425000
_diffrn_orient_matrix_UB_21      0.0507811000
_diffrn_orient_matrix_UB_22      -0.0180126000
_diffrn_orient_matrix_UB_23      -0.0139204000
_diffrn_orient_matrix_UB_31      0.0459961000
_diffrn_orient_matrix_UB_32      0.0423019000
_diffrn_orient_matrix_UB_33      0.0233063000
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8350
_reflns_number_total             8697
_reflns_odcompleteness_completeness 86.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.43
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+2.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          
;
Three B alerts of the type PLAT230_ALERT_2_B Hirshfeld 
Test Diff were obtained. These are caused by the thermal 
movement of the terbutyl groups of the ligands, leading 
to larger thermal ellipsoid to the CH3 groups, compared 
to the quaternary carbon holding the CH3 groups. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C5
 1.54 with sigma of 0.02
 C5-O0AA
 1.1 with sigma of 0.02
 C2C-C4C \\sim C4C-C3C \\sim C3C-C4C \\sim C4C-C1C \\sim C1C-C4C \\sim C4C-C2C
 with sigma of 0.02
 C2C-C3C \\sim C3C-C1C \\sim C3C-C1C \\sim C1C-C2C \\sim C1C-C2C \\sim C2C-C3C
 with sigma of 0.02
 C2CA-C4C \\sim C4C-C3CA \\sim C3CA-C4C \\sim C4C-C1CA \\sim C1CA-C4C \\sim
C4C-C2CA
 with sigma of 0.02
 C2CA-C3CA \\sim C3CA-C1CA \\sim C3CA-C1CA \\sim C1CA-C2CA \\sim C1CA-C2CA
\\sim C2CA-C3CA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1CA) = Uanis(C2CA) = Uanis(C3CA)
Uanis(C9B) = Uanis(C11B) = Uanis(C10B)
4. Rigid body (RIGU) restrains
 C1C, C1CA, C2C, C3C, C3CA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA, C1AA, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11B, C9B, C10B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1CA)=Sof(H1CD)=Sof(H1CE)=Sof(H1CF)=Sof(C2CA)=Sof(H2CD)=Sof(H2CE)=
 Sof(H2CF)=Sof(C3CA)=Sof(H3CD)=Sof(H3CE)=Sof(H3CF)=1-FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=
 Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
6.b Me refined with riding coordinates:
 C1AA(H1AD,H1AE,H1AF)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6A(H6A), C6B(H6B), C6C(H6C)
6.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1CA(H1CD,H1CE,
 H1CF), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C2C(H2CA,H2CB,H2CC),
 C2CA(H2CD,H2CE,H2CF), C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C3C(H3CA,H3CB,
 H3CC), C3CA(H3CD,H3CE,H3CF), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC),
 C9C(H9CA,H9CB,H9CC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C10C(H10G,
 H10H,H10I), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11C(H11G,H11H,H11I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.65742(2) 0.60519(2) 0.20070(2) 0.01450(4) Uani 1 1 d . . . . .
O1A O 0.83593(17) 0.69841(13) 0.13227(13) 0.0225(4) Uani 1 1 d . . . . .
O1B O 0.77721(18) 0.69172(15) 0.32407(13) 0.0269(4) Uani 1 1 d . . . . .
O1C O 0.52295(17) 0.43844(13) 0.20010(13) 0.0231(4) Uani 1 1 d . . . . .
O2A O 0.62420(17) 0.75861(13) 0.16837(13) 0.0242(4) Uani 1 1 d . . . . .
O2B O 0.51225(17) 0.61443(14) 0.30471(12) 0.0234(4) Uani 1 1 d . . . . .
O2C O 0.78608(17) 0.50464(14) 0.23110(13) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.4582(2) 0.57517(15) 0.08728(14) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.3373(2) 0.48318(16) -0.04368(14) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.4435(2) 0.51597(18) 0.01219(16) 0.0157(5) Uani 1 1 d . . . . .
C1A C 1.1026(3) 0.7713(3) 0.1805(3) 0.0403(8) Uani 1 1 d . . . . .
H1AA H 1.190860 0.782456 0.166878 0.061 Uiso 1 1 calc GR . . . .
H1AB H 1.058683 0.699921 0.178482 0.061 Uiso 1 1 calc GR . . . .
H1AC H 1.100225 0.800360 0.239717 0.061 Uiso 1 1 calc GR . . . .
C1B C 0.8616(3) 0.8044(3) 0.5565(2) 0.0423(8) Uani 1 1 d . . . . .
H1BA H 0.942596 0.842181 0.587631 0.063 Uiso 1 1 calc GR . . . .
H1BB H 0.828361 0.740805 0.583685 0.063 Uiso 1 1 calc GR . . . .
H1BC H 0.801066 0.842119 0.560567 0.063 Uiso 1 1 calc GR . . . .
C1C C 0.4114(7) 0.2186(6) 0.0879(4) 0.082(3) Uani 0.649(8) 1 d D U P A 1
H1CA H 0.343672 0.155305 0.078771 0.124 Uiso 0.649(8) 1 calc GR . P A 1
H1CB H 0.493197 0.207830 0.079556 0.124 Uiso 0.649(8) 1 calc GR . P A 1
H1CC H 0.396793 0.265020 0.045243 0.124 Uiso 0.649(8) 1 calc GR . P A 1
C1CA C 0.3460(10) 0.2780(8) 0.0926(7) 0.049(2) Uani 0.351(8) 1 d D U P A 2
H1CD H 0.327735 0.341426 0.096763 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H1CE H 0.266690 0.224020 0.079945 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H1CF H 0.402194 0.278590 0.045043 0.074 Uiso 0.351(8) 1 calc GR . P A 2
C2 C 0.2353(2) 0.5115(2) -0.02124(18) 0.0221(5) Uani 1 1 d . . . . .
H2 H 0.158515 0.488843 -0.057612 0.027 Uiso 1 1 calc R . . . .
C2A C 1.1049(3) 0.9353(2) 0.1164(3) 0.0456(9) Uani 1 1 d . . . . .
H2AA H 1.098673 0.963316 0.175335 0.068 Uiso 1 1 calc GR . . . .
H2AB H 1.065177 0.966930 0.071724 0.068 Uiso 1 1 calc GR . . . .
H2AC H 1.194316 0.947255 0.105495 0.068 Uiso 1 1 calc GR . . . .
C2B C 0.9310(3) 0.8866(2) 0.4130(2) 0.0376(7) Uani 1 1 d . . . . .
H2BA H 0.869827 0.923500 0.418499 0.056 Uiso 1 1 calc GR . . . .
H2BB H 0.941255 0.874362 0.350300 0.056 Uiso 1 1 calc GR . . . .
H2BC H 1.012848 0.925319 0.442469 0.056 Uiso 1 1 calc GR . . . .
C2C C 0.2930(5) 0.2971(5) 0.1913(7) 0.087(4) Uani 0.649(8) 1 d D U P A 1
H2CA H 0.298857 0.331316 0.249407 0.130 Uiso 0.649(8) 1 calc GR . P A 1
H2CB H 0.216593 0.239549 0.185292 0.130 Uiso 0.649(8) 1 calc GR . P A 1
H2CC H 0.288565 0.342545 0.144880 0.130 Uiso 0.649(8) 1 calc GR . P A 1
C2CA C 0.3294(10) 0.2656(8) 0.2591(7) 0.049(2) Uani 0.351(8) 1 d D . P A 2
H2CD H 0.371389 0.253184 0.314148 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H2CE H 0.247012 0.214722 0.247835 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H2CF H 0.317093 0.331105 0.264332 0.074 Uiso 0.351(8) 1 calc GR . P A 2
C3 C 0.2413(3) 0.5736(2) 0.05455(19) 0.0253(6) Uani 1 1 d . . . . .
H3 H 0.170526 0.593703 0.069476 0.030 Uiso 1 1 calc R . . . .
C3A C 1.0428(3) 0.7768(3) 0.0161(2) 0.0455(9) Uani 1 1 d . . . . .
H3AA H 1.131691 0.788696 0.003834 0.068 Uiso 1 1 calc GR . . . .
H3AB H 1.001849 0.808691 -0.027592 0.068 Uiso 1 1 calc GR . . . .
H3AC H 0.999297 0.705294 0.012691 0.068 Uiso 1 1 calc GR . . . .
C3B C 0.9812(3) 0.7279(3) 0.4515(2) 0.0389(7) Uani 1 1 d . . . . .
H3BA H 1.061447 0.767273 0.482545 0.058 Uiso 1 1 calc GR . . . .
H3BB H 0.994543 0.716034 0.389260 0.058 Uiso 1 1 calc GR . . . .
H3BC H 0.949987 0.664261 0.478864 0.058 Uiso 1 1 calc GR . . . .
C3C C 0.4054(6) 0.1786(4) 0.2481(5) 0.062(2) Uani 0.649(8) 1 d D U P A 1
H3CA H 0.478273 0.153915 0.242508 0.093 Uiso 0.649(8) 1 calc GR . P A 1
H3CB H 0.326904 0.124056 0.234480 0.093 Uiso 0.649(8) 1 calc GR . P A 1
H3CC H 0.406861 0.205480 0.308723 0.093 Uiso 0.649(8) 1 calc GR . P A 1
C3CA C 0.4376(9) 0.1592(7) 0.1739(8) 0.049(2) Uani 0.351(8) 1 d D U P A 2
H3CD H 0.498526 0.161243 0.129285 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H3CE H 0.358049 0.107201 0.156211 0.074 Uiso 0.351(8) 1 calc GR . P A 2
H3CF H 0.472144 0.144941 0.231074 0.074 Uiso 0.351(8) 1 calc GR . P A 2
C4 C 0.3562(3) 0.6048(2) 0.10730(18) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.363095 0.647553 0.158206 0.028 Uiso 1 1 calc R . . . .
C4A C 1.0356(3) 0.8211(2) 0.1110(2) 0.0279(6) Uani 1 1 d . . . . .
C4B C 0.8819(3) 0.7852(2) 0.45731(18) 0.0260(6) Uani 1 1 d . . . . .
C4C C 0.4120(3) 0.2619(2) 0.18226(19) 0.0268(6) Uani 1 1 d D . . . .
C5A C 0.8918(2) 0.7931(2) 0.13032(17) 0.0215(5) Uani 1 1 d . . . . .
C5B C 0.7580(3) 0.7236(2) 0.40073(17) 0.0216(5) Uani 1 1 d . . . . .
C5C C 0.5369(3) 0.35147(19) 0.20053(18) 0.0214(5) Uani 1 1 d . . . . .
C6A C 0.8305(3) 0.8668(2) 0.1433(2) 0.0271(6) Uani 1 1 d . . . . .
H6A H 0.879833 0.934249 0.141581 0.032 Uiso 1 1 calc R . . . .
C6B C 0.6352(3) 0.7074(2) 0.43290(18) 0.0284(6) Uani 1 1 d . . . . .
H6B H 0.630288 0.733923 0.490443 0.034 Uiso 1 1 calc R . . . .
C6C C 0.6571(3) 0.3341(2) 0.2165(2) 0.0276(6) Uani 1 1 d . . . . .
H6C H 0.658746 0.267445 0.214848 0.033 Uiso 1 1 calc R . . . .
C7A C 0.6992(3) 0.84603(19) 0.15870(18) 0.0227(5) Uani 1 1 d . . . . .
C7B C 0.5197(3) 0.6537(2) 0.38387(18) 0.0236(5) Uani 1 1 d . . . . .
C7C C 0.7741(3) 0.4109(2) 0.23469(18) 0.0219(5) Uani 1 1 d . . . . .
C8A C 0.6404(3) 0.9338(2) 0.1683(2) 0.0296(6) Uani 1 1 d . . . . .
C8B C 0.3887(3) 0.6357(3) 0.4260(2) 0.0391(8) Uani 1 1 d . U . . .
C8C C 0.9000(3) 0.3868(2) 0.2615(2) 0.0291(6) Uani 1 1 d . . . . .
C9A C 0.6872(4) 1.0134(3) 0.0992(3) 0.0600(12) Uani 1 1 d . . . . .
H9AA H 0.779178 1.043155 0.108626 0.090 Uiso 1 1 calc GR . . . .
H9AB H 0.645837 1.065098 0.106239 0.090 Uiso 1 1 calc GR . . . .
H9AC H 0.665821 0.982058 0.039378 0.090 Uiso 1 1 calc GR . . . .
C9B C 0.3988(4) 0.6960(4) 0.5154(3) 0.0727(8) Uani 1 1 d . U . . .
H9BA H 0.444451 0.669817 0.560800 0.109 Uiso 1 1 calc GR . . . .
H9BB H 0.313594 0.690315 0.533305 0.109 Uiso 1 1 calc GR . . . .
H9BC H 0.444700 0.765869 0.508317 0.109 Uiso 1 1 calc GR . . . .
C9C C 0.9996(3) 0.4349(3) 0.1943(2) 0.0434(8) Uani 1 1 d . . . . .
H9CA H 0.970774 0.402944 0.135267 0.065 Uiso 1 1 calc GR . . . .
H9CB H 1.081348 0.425874 0.212824 0.065 Uiso 1 1 calc GR . . . .
H9CC H 1.009163 0.505831 0.192846 0.065 Uiso 1 1 calc GR . . . .
C10A C 0.6834(5) 0.9836(3) 0.2634(3) 0.0641(12) Uani 1 1 d . . . . .
H10A H 0.651989 0.934781 0.307368 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.648898 1.039095 0.271846 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.776086 1.008205 0.270419 0.096 Uiso 1 1 calc GR . . . .
C10B C 0.3335(4) 0.5233(4) 0.4371(4) 0.0727(8) Uani 1 1 d . U . . .
H10D H 0.331855 0.487110 0.380543 0.109 Uiso 1 1 calc GR . . . .
H10E H 0.247131 0.508704 0.455960 0.109 Uiso 1 1 calc GR . . . .
H10F H 0.386419 0.502799 0.481768 0.109 Uiso 1 1 calc GR . . . .
C10C C 0.8846(4) 0.2739(3) 0.2635(3) 0.0584(11) Uani 1 1 d . . . . .
H10G H 0.822640 0.243814 0.305772 0.088 Uiso 1 1 calc GR . . . .
H10H H 0.966382 0.264722 0.281456 0.088 Uiso 1 1 calc GR . . . .
H10I H 0.855094 0.242117 0.204435 0.088 Uiso 1 1 calc GR . . . .
C11A C 0.4936(3) 0.8937(3) 0.1581(4) 0.0577(11) Uani 1 1 d . . . . .
H11A H 0.466449 0.858522 0.100142 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.458459 0.949189 0.163081 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.463253 0.848072 0.204730 0.087 Uiso 1 1 calc GR . . . .
C11B C 0.2969(4) 0.6665(4) 0.3611(3) 0.0727(8) Uani 1 1 d . U . . .
H11D H 0.334681 0.735803 0.347215 0.109 Uiso 1 1 calc GR . . . .
H11E H 0.216845 0.659234 0.388193 0.109 Uiso 1 1 calc GR . . . .
H11F H 0.280919 0.624064 0.306541 0.109 Uiso 1 1 calc GR . . . .
C11C C 0.9485(3) 0.4379(3) 0.3555(2) 0.0430(8) Uani 1 1 d . . . . .
H11G H 0.958993 0.509042 0.353954 0.064 Uiso 1 1 calc GR . . . .
H11H H 1.030001 0.428163 0.373139 0.064 Uiso 1 1 calc GR . . . .
H11I H 0.886742 0.408553 0.398128 0.064 Uiso 1 1 calc GR . . . .
O0AA O 0.5268(6) 1.0057(7) 0.5386(5) 0.154(3) Uani 1 1 d D U . . .
C1AA C 0.6985(10) 1.0330(8) 0.6220(8) 0.165(4) Uani 1 1 d D U . . .
H1AD H 0.790172 1.043757 0.627023 0.248 Uiso 1 1 calc R . . . .
H1AE H 0.680205 1.090754 0.648524 0.248 Uiso 1 1 calc R . . . .
H1AF H 0.655927 0.973848 0.652881 0.248 Uiso 1 1 calc R . . . .
C5 C 0.6551(7) 1.0197(7) 0.5335(7) 0.131(3) Uani 1 1 d D U . . .
H5A H 0.695272 1.078847 0.500681 0.157 Uiso 1 1 calc R . . . .
H5B H 0.670772 0.960878 0.505077 0.157 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 O1A 2.2988(17) . ?
Dy1 O1B 2.2633(18) . ?
Dy1 O1C 2.3346(17) . ?
Dy1 O2A 2.3264(18) . ?
Dy1 O2B 2.3000(17) . ?
Dy1 O2C 2.2930(18) . ?
Dy1 N1 2.586(2) . ?
Dy1 N2 2.609(2) 2_665 ?
O1A C5A 1.273(3) . ?
O1B C5B 1.259(3) . ?
O1C C5C 1.261(3) . ?
O2A C7A 1.260(3) . ?
O2B C7B 1.267(3) . ?
O2C C7C 1.271(3) . ?
N1 C1 1.335(3) . ?
N1 C4 1.339(3) . ?
N2 C1 1.333(3) . ?
N2 C2 1.339(3) . ?
C1 C1 1.485(5) 2_665 ?
C1A C4A 1.530(4) . ?
C1B C4B 1.529(4) . ?
C1C C4C 1.504(6) . ?
C1CA C4C 1.532(10) . ?
C2 C3 1.380(4) . ?
C2A C4A 1.534(4) . ?
C2B C4B 1.533(4) . ?
C2C C4C 1.526(6) . ?
C2CA C4C 1.501(10) . ?
C3 C4 1.378(4) . ?
C3A C4A 1.533(4) . ?
C3B C4B 1.527(4) . ?
C3C C4C 1.529(6) . ?
C3CA C4C 1.534(10) . ?
C4A C5A 1.541(4) . ?
C4B C5B 1.541(4) . ?
C4C C5C 1.543(3) . ?
C5A C6A 1.392(4) . ?
C5B C6B 1.401(4) . ?
C5C C6C 1.408(4) . ?
C6A C7A 1.403(4) . ?
C6B C7B 1.398(4) . ?
C6C C7C 1.396(4) . ?
C7A C8A 1.542(4) . ?
C7B C8B 1.544(4) . ?
C7C C8C 1.538(4) . ?
C8A C9A 1.528(4) . ?
C8A C10A 1.534(5) . ?
C8A C11A 1.520(5) . ?
C8B C9B 1.526(6) . ?
C8B C10B 1.512(6) . ?
C8B C11B 1.511(6) . ?
C8C C9C 1.534(4) . ?
C8C C10C 1.527(4) . ?
C8C C11C 1.533(5) . ?
O0AA O0AA 1.238(14) 2_676 ?
O0AA C5 1.357(9) . ?
C1AA C5 1.357(10) . ?

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
O1A Dy1 O1C 139.27(6) . . ?
O1A Dy1 O2A 72.94(6) . . ?
O1A Dy1 O2B 143.75(6) . . ?
O1A Dy1 N1 107.79(7) . . ?
O1A Dy1 N2 71.29(6) . 2_665 ?
O1B Dy1 O1A 80.76(7) . . ?
O1B Dy1 O1C 123.99(7) . . ?
O1B Dy1 O2A 85.02(7) . . ?
O1B Dy1 O2B 74.05(6) . . ?
O1B Dy1 O2C 79.96(7) . . ?
O1B Dy1 N1 148.79(7) . . ?
O1B Dy1 N2 145.47(7) . 2_665 ?
O1C Dy1 N1 68.96(7) . . ?
O1C Dy1 N2 72.00(7) . 2_665 ?
O2A Dy1 O1C 134.23(6) . . ?
O2A Dy1 N1 69.82(7) . . ?
O2A Dy1 N2 105.02(7) . 2_665 ?
O2B Dy1 O1C 76.97(6) . . ?
O2B Dy1 O2A 79.21(7) . . ?
O2B Dy1 N1 83.08(6) . . ?
O2B Dy1 N2 139.80(6) . 2_665 ?
O2C Dy1 O1A 82.56(7) . . ?
O2C Dy1 O1C 72.42(6) . . ?
O2C Dy1 O2A 153.03(6) . . ?
O2C Dy1 O2B 117.28(7) . . ?
O2C Dy1 N1 130.23(6) . . ?
O2C Dy1 N2 76.74(7) . 2_665 ?
N1 Dy1 N2 62.38(6) . 2_665 ?
C5A O1A Dy1 132.84(16) . . ?
C5B O1B Dy1 137.74(17) . . ?
C5C O1C Dy1 136.79(17) . . ?
C7A O2A Dy1 133.52(17) . . ?
C7B O2B Dy1 135.63(17) . . ?
C7C O2C Dy1 138.24(17) . . ?
C1 N1 Dy1 121.26(16) . . ?
C1 N1 C4 116.3(2) . . ?
C4 N1 Dy1 121.65(17) . . ?
C1 N2 Dy1 120.81(15) . 2_665 ?
C1 N2 C2 116.5(2) . . ?
C2 N2 Dy1 121.91(16) . 2_665 ?
N1 C1 C1 117.1(3) . 2_665 ?
N2 C1 N1 126.3(2) . . ?
N2 C1 C1 116.6(3) . 2_665 ?
N2 C2 C3 121.6(2) . . ?
C4 C3 C2 117.5(2) . . ?
N1 C4 C3 121.8(2) . . ?
C1A C4A C2A 108.9(3) . . ?
C1A C4A C3A 109.5(3) . . ?
C1A C4A C5A 107.6(2) . . ?
C2A C4A C5A 113.8(2) . . ?
C3A C4A C2A 109.5(3) . . ?
C3A C4A C5A 107.5(2) . . ?
C1B C4B C2B 109.6(3) . . ?
C1B C4B C5B 114.1(2) . . ?
C2B C4B C5B 106.3(2) . . ?
C3B C4B C1B 109.2(3) . . ?
C3B C4B C2B 109.6(3) . . ?
C3B C4B C5B 107.9(2) . . ?
C1C C4C C2C 110.0(5) . . ?
C1C C4C C3C 108.6(5) . . ?
C1C C4C C5C 107.8(3) . . ?
C1CA C4C C3CA 108.1(6) . . ?
C1CA C4C C5C 107.4(4) . . ?
C2C C4C C3C 107.9(5) . . ?
C2C C4C C5C 110.6(3) . . ?
C2CA C4C C1CA 110.9(6) . . ?
C2CA C4C C3CA 110.9(6) . . ?
C2CA C4C C5C 106.5(4) . . ?
C3C C4C C5C 111.8(3) . . ?
C3CA C4C C5C 113.0(4) . . ?
O1A C5A C4A 114.2(2) . . ?
O1A C5A C6A 124.2(2) . . ?
C6A C5A C4A 121.7(2) . . ?
O1B C5B C4B 114.4(2) . . ?
O1B C5B C6B 123.9(2) . . ?
C6B C5B C4B 121.6(2) . . ?
O1C C5C C4C 115.8(2) . . ?
O1C C5C C6C 123.7(2) . . ?
C6C C5C C4C 120.5(2) . . ?
C5A C6A C7A 124.3(2) . . ?
C7B C6B C5B 124.1(2) . . ?
C7C C6C C5C 124.0(2) . . ?
O2A C7A C6A 124.0(2) . . ?
O2A C7A C8A 116.2(2) . . ?
C6A C7A C8A 119.7(2) . . ?
O2B C7B C6B 124.6(2) . . ?
O2B C7B C8B 114.7(2) . . ?
C6B C7B C8B 120.7(2) . . ?
O2C C7C C6C 123.8(2) . . ?
O2C C7C C8C 114.8(2) . . ?
C6C C7C C8C 121.4(2) . . ?
C9A C8A C7A 112.4(3) . . ?
C9A C8A C10A 108.8(3) . . ?
C10A C8A C7A 107.0(3) . . ?
C11A C8A C7A 110.4(2) . . ?
C11A C8A C9A 109.1(3) . . ?
C11A C8A C10A 109.2(3) . . ?
C9B C8B C7B 113.3(3) . . ?
C10B C8B C7B 107.6(3) . . ?
C10B C8B C9B 111.2(4) . . ?
C10B C8B C11B 107.8(3) . . ?
C11B C8B C7B 109.0(3) . . ?
C11B C8B C9B 107.8(4) . . ?
C9C C8C C7C 108.0(2) . . ?
C10C C8C C7C 114.1(3) . . ?
C10C C8C C9C 109.4(3) . . ?
C10C C8C C11C 109.6(3) . . ?
C11C C8C C7C 106.9(2) . . ?
C11C C8C C9C 108.7(3) . . ?
O0AA O0AA C5 109.5(11) 2_676 . ?
O0AA C5 C1AA 101.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and ethanol'
####################################################################### 
# 
# 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_em1-119
_database_code_depnum_ccdc_archive 'CCDC 1898384'
loop_
_audit_author_name
_audit_author_address
'Eufemio Moreno-Pineda'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_em1-119             
;
PROBLEM: Hirshfeld Test Diff for    C1A      --C4A      .       18.0 s.u.
RESPONSE: Three B alerts of the type PLAT230_ALERT_2_B Hirshfeld  Test Diff were obtained. These are caused by the thermal  movement of the terbutyl groups of the ligands, leading  to larger thermal ellipsoid to the CH3 groups, compared  to the quaternary carbon holding the CH3 groups. 
;
# Added during the CSD deposition process: Wednesday 20 February 2019 01:35 PM
# end Validation Reply Form

_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H120 Dy2 N4 O12, C4 H10 O2'
_chemical_formula_sum            'C78 H130 Dy2 N4 O14'
_chemical_formula_weight         1672.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C76H125Dy2N4O13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8671(2)
_cell_length_b                   13.8736(3)
_cell_length_c                   14.8582(3)
_cell_angle_alpha                91.995(2)
_cell_angle_beta                 93.347(2)
_cell_angle_gamma                107.530(2)
_cell_volume                     2129.20(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20815
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.0580
_cell_measurement_theta_min      2.0120
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24512
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -90.00 90.00 1.00 180.60 -- 0.00 180.00 250.00 180 2 ω -10.00 90.00 1.00 180.60 -- 0.00 180.00 64.00 100'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350774000
_diffrn_orient_matrix_UB_12      -0.0473788000
_diffrn_orient_matrix_UB_13      -0.0219213000
_diffrn_orient_matrix_UB_21      -0.0182383000
_diffrn_orient_matrix_UB_22      0.0252296000
_diffrn_orient_matrix_UB_23      -0.0367919000
_diffrn_orient_matrix_UB_31      0.0560970000
_diffrn_orient_matrix_UB_32      -0.0014560000
_diffrn_orient_matrix_UB_33      -0.0214353000
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8201
_reflns_number_total             8663
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+2.5740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          
;
Three B alerts of the type PLAT230_ALERT_2_B Hirshfeld 
Test Diff were obtained. These are caused by the thermal 
movement of the terbutyl groups of the ligands, leading 
to larger thermal ellipsoid to the CH3 groups, compared 
to the quaternary carbon holding the CH3 groups. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-O0AA = C1S-C2S
 1.54 with sigma of 0.02
 O0AA-C1S
 1.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O0AA) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C2A) = Uanis(C1A) = Uanis(C3A)
4. Rigid body (RIGU) restrains
 C3A, C4A, C1A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA, C1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6D)=Sof(H6E)=Sof(H6F)=
 Sof(C9CA)=Sof(H9CD)=Sof(H9CE)=Sof(H9CF)=1-FVAR(1)
 Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(H9CC)=Sof(C10C)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C11C)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6A(H6A), C6B(H6B), C6C(H6C)
6.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C2A(H2AA,H2AB,
 H2AC), C2B(H2BA,H2BB,H2BC), C2C(H2CA,H2CB,H2CC), C3A(H3AA,H3AB,H3AC), C3B(H3BA,
 H3BB,H3BC), C3C(H3CA,H3CB,H3CC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC),
 C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,
 H11E,H11F), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11G,H11H,H11I),
 C5(H5A,H5B,H5C), C6(H6D,H6E,H6F), C9CA(H9CD,H9CE,H9CF), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.65739(2) 0.60510(2) 0.20078(2) 0.01330(4) Uani 1 1 d . . . . .
O1A O 0.51228(16) 0.61437(13) 0.30479(12) 0.0220(4) Uani 1 1 d . . . . .
O1B O 0.62407(16) 0.75852(13) 0.16859(13) 0.0232(4) Uani 1 1 d . . . . .
O1C O 0.78647(16) 0.50443(13) 0.23125(12) 0.0210(4) Uani 1 1 d . . . . .
O2A O 0.77739(17) 0.69185(14) 0.32404(12) 0.0252(4) Uani 1 1 d . . . . .
O2B O 0.83584(16) 0.69834(13) 0.13225(12) 0.0216(4) Uani 1 1 d . . . . .
O2C O 0.52288(16) 0.43837(12) 0.20024(12) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.45814(19) 0.57526(15) 0.08715(13) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.33723(19) 0.48318(15) -0.04374(13) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.4434(2) 0.51619(17) 0.01196(15) 0.0145(4) Uani 1 1 d . . . . .
C1A C 0.3332(4) 0.5233(4) 0.4373(3) 0.0700(7) Uani 1 1 d . U . . .
H1AA H 0.331833 0.487137 0.380856 0.105 Uiso 1 1 calc GR . . . .
H1AB H 0.246729 0.508851 0.455999 0.105 Uiso 1 1 calc GR . . . .
H1AC H 0.385884 0.502669 0.482220 0.105 Uiso 1 1 calc GR . . . .
C1B C 0.6871(4) 1.0134(3) 0.0994(3) 0.0591(11) Uani 1 1 d . . . . .
H1BA H 0.779126 1.043343 0.108812 0.089 Uiso 1 1 calc GR . . . .
H1BB H 0.645505 1.065009 0.106248 0.089 Uiso 1 1 calc GR . . . .
H1BC H 0.665880 0.981953 0.039588 0.089 Uiso 1 1 calc GR . . . .
C1C C 0.8850(4) 0.2744(3) 0.2641(3) 0.0569(11) Uani 1 1 d . . . . .
H1CA H 0.823908 0.244649 0.307090 0.085 Uiso 1 1 calc GR . . . .
H1CB H 0.967102 0.265341 0.281391 0.085 Uiso 1 1 calc GR . . . .
H1CC H 0.854335 0.242183 0.205342 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.2351(2) 0.5115(2) -0.02139(17) 0.0219(5) Uani 1 1 d . . . . .
H2 H 0.158299 0.488773 -0.057778 0.026 Uiso 1 1 calc R . . . .
C2A C 0.3985(4) 0.6962(4) 0.5150(3) 0.0700(7) Uani 1 1 d . U . . .
H2AA H 0.442384 0.669327 0.561089 0.105 Uiso 1 1 calc GR . . . .
H2AB H 0.313155 0.691796 0.532070 0.105 Uiso 1 1 calc GR . . . .
H2AC H 0.445998 0.765745 0.508037 0.105 Uiso 1 1 calc GR . . . .
C2B C 0.4931(3) 0.8935(3) 0.1583(3) 0.0554(10) Uani 1 1 d . . . . .
H2BA H 0.466092 0.859530 0.099773 0.083 Uiso 1 1 calc GR . . . .
H2BB H 0.457783 0.948819 0.164334 0.083 Uiso 1 1 calc GR . . . .
H2BC H 0.462760 0.846761 0.204105 0.083 Uiso 1 1 calc GR . . . .
C2C C 0.9997(3) 0.4346(3) 0.1947(2) 0.0435(8) Uani 1 1 d . . . . .
H2CA H 0.969904 0.403906 0.135357 0.065 Uiso 1 1 calc GR . . . .
H2CB H 1.080805 0.423890 0.212475 0.065 Uiso 1 1 calc GR . . . .
H2CC H 1.011072 0.505890 0.194380 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.2411(2) 0.5738(2) 0.05445(18) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.170290 0.594058 0.069250 0.029 Uiso 1 1 calc R . . . .
C3A C 0.2966(4) 0.6667(4) 0.3611(3) 0.0700(7) Uani 1 1 d . U . . .
H3AA H 0.333978 0.736305 0.347836 0.105 Uiso 1 1 calc GR . . . .
H3AB H 0.216105 0.658708 0.387926 0.105 Uiso 1 1 calc GR . . . .
H3AC H 0.281406 0.624890 0.306259 0.105 Uiso 1 1 calc GR . . . .
C3B C 0.6830(5) 0.9833(3) 0.2633(3) 0.0625(12) Uani 1 1 d . . . . .
H3BA H 0.651726 0.934370 0.307255 0.094 Uiso 1 1 calc GR . . . .
H3BB H 0.648278 1.038679 0.271740 0.094 Uiso 1 1 calc GR . . . .
H3BC H 0.775771 1.008061 0.270379 0.094 Uiso 1 1 calc GR . . . .
C3C C 0.9487(3) 0.4378(3) 0.3554(2) 0.0404(7) Uani 1 1 d . . . . .
H3CA H 0.959022 0.508945 0.353790 0.061 Uiso 1 1 calc GR . . . .
H3CB H 1.030422 0.428205 0.372925 0.061 Uiso 1 1 calc GR . . . .
H3CC H 0.887162 0.408421 0.398165 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.3563(2) 0.60474(19) 0.10744(17) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.363140 0.647192 0.158553 0.026 Uiso 1 1 calc R . . . .
C4A C 0.3888(3) 0.6356(3) 0.4263(2) 0.0367(7) Uani 1 1 d . U . . .
C4B C 0.6405(3) 0.9338(2) 0.1686(2) 0.0277(6) Uani 1 1 d . . . . .
C4C C 0.9001(3) 0.3867(2) 0.26162(19) 0.0272(6) Uani 1 1 d . . . . .
C5A C 0.5194(2) 0.65318(19) 0.38401(17) 0.0219(5) Uani 1 1 d . . . . .
C5B C 0.6991(2) 0.84605(18) 0.15881(17) 0.0220(5) Uani 1 1 d . . . . .
C5C C 0.7741(2) 0.41069(19) 0.23467(16) 0.0202(5) Uani 1 1 d . . . . .
C6A C 0.6352(3) 0.7074(2) 0.43302(17) 0.0262(5) Uani 1 1 d . . . . .
H6A H 0.630249 0.734340 0.490419 0.031 Uiso 1 1 calc R . . . .
C6B C 0.8306(3) 0.86679(19) 0.14314(19) 0.0260(5) Uani 1 1 d . . . . .
H6B H 0.879946 0.934192 0.141064 0.031 Uiso 1 1 calc R . . . .
C6C C 0.6572(3) 0.33399(19) 0.21632(19) 0.0255(5) Uani 1 1 d . . . . .
H6C H 0.658938 0.267341 0.214252 0.031 Uiso 1 1 calc R . . . .
C7A C 0.7578(2) 0.72359(18) 0.40081(16) 0.0197(5) Uani 1 1 d . . . . .
C7B C 0.8917(2) 0.79290(18) 0.13053(17) 0.0206(5) Uani 1 1 d . . . . .
C7C C 0.5365(2) 0.35127(18) 0.20070(16) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.4117(3) 0.26168(19) 0.18218(18) 0.0248(5) Uani 1 1 d . . . . .
C8A C 0.8814(2) 0.7850(2) 0.45725(17) 0.0233(5) Uani 1 1 d . . . . .
C8B C 1.0359(2) 0.8212(2) 0.11096(19) 0.0266(5) Uani 1 1 d . . . . .
C9A C 0.8611(3) 0.8040(3) 0.55649(19) 0.0400(7) Uani 1 1 d . . . . .
H9AA H 0.801079 0.842310 0.560530 0.060 Uiso 1 1 calc GR . . . .
H9AB H 0.942253 0.841328 0.587717 0.060 Uiso 1 1 calc GR . . . .
H9AC H 0.827147 0.740446 0.583517 0.060 Uiso 1 1 calc GR . . . .
C9B C 1.1049(3) 0.9353(2) 0.1163(3) 0.0447(8) Uani 1 1 d . . . . .
H9BA H 1.064340 0.967033 0.072116 0.067 Uiso 1 1 calc GR . . . .
H9BB H 1.194110 0.947386 0.104632 0.067 Uiso 1 1 calc GR . . . .
H9BC H 1.099560 0.963165 0.175482 0.067 Uiso 1 1 calc GR . . . .
C10A C 0.9307(3) 0.8865(2) 0.4128(2) 0.0360(7) Uani 1 1 d . . . . .
H10A H 0.941777 0.874235 0.350245 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.012034 0.925506 0.442682 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.868935 0.923076 0.417663 0.054 Uiso 1 1 calc GR . . . .
C10B C 1.0427(3) 0.7771(3) 0.0162(2) 0.0448(8) Uani 1 1 d . . . . .
H10D H 0.998032 0.705783 0.012512 0.067 Uiso 1 1 calc GR . . . .
H10E H 1.131604 0.788022 0.004126 0.067 Uiso 1 1 calc GR . . . .
H10F H 1.002871 0.809821 -0.027520 0.067 Uiso 1 1 calc GR . . . .
C11A C 0.9817(3) 0.7281(3) 0.4517(2) 0.0365(7) Uani 1 1 d . . . . .
H11A H 0.949933 0.663632 0.477705 0.055 Uiso 1 1 calc GR . . . .
H11B H 1.061102 0.766971 0.484199 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.997097 0.717869 0.389590 0.055 Uiso 1 1 calc GR . . . .
C11B C 1.1029(3) 0.7714(3) 0.1803(2) 0.0397(7) Uani 1 1 d . . . . .
H11D H 1.101377 0.800860 0.239518 0.060 Uiso 1 1 calc GR . . . .
H11E H 1.190896 0.781868 0.166292 0.060 Uiso 1 1 calc GR . . . .
H11F H 1.058345 0.700089 0.178744 0.060 Uiso 1 1 calc GR . . . .
C9C C 0.4039(6) 0.1796(5) 0.2501(5) 0.049(2) Uani 0.584(9) 1 d . . P A 1
H9CA H 0.478375 0.156317 0.247501 0.074 Uiso 0.584(9) 1 calc GR . P A 1
H9CB H 0.326912 0.123893 0.235428 0.074 Uiso 0.584(9) 1 calc GR . P A 1
H9CC H 0.401404 0.207187 0.309889 0.074 Uiso 0.584(9) 1 calc GR . P A 1
C10C C 0.4139(8) 0.2166(6) 0.0879(5) 0.063(3) Uani 0.584(9) 1 d . . P A 1
H10G H 0.405285 0.263868 0.044145 0.094 Uiso 0.584(9) 1 calc GR . P A 1
H10H H 0.343536 0.155015 0.077532 0.094 Uiso 0.584(9) 1 calc GR . P A 1
H10I H 0.494375 0.202296 0.082383 0.094 Uiso 0.584(9) 1 calc GR . P A 1
C11C C 0.2917(5) 0.2965(5) 0.1891(8) 0.067(3) Uani 0.584(9) 1 d . . P A 1
H11G H 0.293190 0.327090 0.248281 0.100 Uiso 0.584(9) 1 calc GR . P A 1
H11H H 0.215390 0.239216 0.178756 0.100 Uiso 0.584(9) 1 calc GR . P A 1
H11I H 0.291032 0.344940 0.144671 0.100 Uiso 0.584(9) 1 calc GR . P A 1
C5 C 0.3475(11) 0.2754(9) 0.0909(7) 0.066(4) Uani 0.416(9) 1 d . . P A 2
H5A H 0.329927 0.339249 0.092755 0.099 Uiso 0.416(9) 1 calc GR . P A 2
H5B H 0.267938 0.221637 0.078686 0.099 Uiso 0.416(9) 1 calc GR . P A 2
H5C H 0.404483 0.274088 0.044229 0.099 Uiso 0.416(9) 1 calc GR . P A 2
C6 C 0.3270(9) 0.2676(9) 0.2566(7) 0.060(4) Uani 0.416(9) 1 d . . P A 2
H6D H 0.370370 0.262267 0.313496 0.090 Uiso 0.416(9) 1 calc GR . P A 2
H6E H 0.247424 0.213189 0.247697 0.090 Uiso 0.416(9) 1 calc GR . P A 2
H6F H 0.308812 0.331154 0.256331 0.090 Uiso 0.416(9) 1 calc GR . P A 2
C9CA C 0.4367(9) 0.1588(6) 0.1765(12) 0.075(5) Uani 0.416(9) 1 d . . P A 2
H9CD H 0.500525 0.160295 0.134074 0.113 Uiso 0.416(9) 1 calc GR . P A 2
H9CE H 0.357711 0.107012 0.156877 0.113 Uiso 0.416(9) 1 calc GR . P A 2
H9CF H 0.467439 0.144482 0.234848 0.113 Uiso 0.416(9) 1 calc GR . P A 2
O0AA O 0.5252(5) 1.0057(5) 0.5399(4) 0.135(2) Uani 1 1 d D U . . .
C1S C 0.6583(7) 1.0211(7) 0.5348(6) 0.125(3) Uani 1 1 d D U . . .
H1SA H 0.675098 0.962585 0.506647 0.150 Uiso 1 1 calc R . . . .
H1SB H 0.698225 1.080505 0.502087 0.150 Uiso 1 1 calc R . . . .
C2S C 0.6992(10) 1.0343(7) 0.6224(7) 0.158(3) Uani 1 1 d D U . . .
H2SA H 0.791959 1.052791 0.628312 0.237 Uiso 1 1 calc GR . . . .
H2SB H 0.663502 0.972504 0.651740 0.237 Uiso 1 1 calc GR . . . .
H2SC H 0.671510 1.087139 0.649917 0.237 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
Dy1 O1A 2.2988(17) . ?
Dy1 O1B 2.3250(17) . ?
Dy1 O1C 2.2964(17) . ?
Dy1 O2A 2.2639(17) . ?
Dy1 O2B 2.2982(17) . ?
Dy1 O2C 2.3340(17) . ?
Dy1 N1 2.5874(19) . ?
Dy1 N2 2.6092(19) 2_665 ?
O1A C5A 1.266(3) . ?
O1B C5B 1.261(3) . ?
O1C C5C 1.270(3) . ?
O2A C7A 1.261(3) . ?
O2B C7B 1.271(3) . ?
O2C C7C 1.261(3) . ?
N1 C1 1.335(3) . ?
N1 C4 1.337(3) . ?
N2 C1 1.331(3) . ?
N2 C2 1.339(3) . ?
C1 C1 1.487(4) 2_665 ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C4A 1.510(6) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C4B 1.529(4) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1C C4C 1.519(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C4A 1.520(5) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C2B C4B 1.526(4) . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C2C C4C 1.530(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3A C4A 1.518(6) . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C3B C4B 1.526(5) . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
C3C C4C 1.530(4) . ?
C4 H4 0.9300 . ?
C4A C5A 1.541(3) . ?
C4B C5B 1.541(3) . ?
C4C C5C 1.538(3) . ?
C5A C6A 1.402(4) . ?
C5B C6B 1.405(4) . ?
C5C C6C 1.395(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.398(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.392(4) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.410(4) . ?
C7A C8A 1.537(3) . ?
C7B C8B 1.544(3) . ?
C7C C8 1.542(3) . ?
C8 C9C 1.535(6) . ?
C8 C10C 1.519(7) . ?
C8 C11C 1.529(7) . ?
C8 C5 1.533(9) . ?
C8 C6 1.495(9) . ?
C8 C9CA 1.532(10) . ?
C8A C9A 1.529(4) . ?
C8A C10A 1.535(4) . ?
C8A C11A 1.531(4) . ?
C8B C9B 1.531(4) . ?
C8B C10B 1.531(4) . ?
C8B C11B 1.528(4) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?
C6 H6F 0.9600 . ?
C9CA H9CD 0.9600 . ?
C9CA H9CE 0.9600 . ?
C9CA H9CF 0.9600 . ?
O0AA O0AA 1.260(11) 2_676 ?
O0AA C1S 1.405(8) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S C2S 1.338(10) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Dy1 O1B 79.14(6) . . ?
O1A Dy1 O2C 76.98(6) . . ?
O1A Dy1 N1 83.15(6) . . ?
O1A Dy1 N2 139.83(6) . 2_665 ?
O1B Dy1 O2C 134.22(6) . . ?
O1B Dy1 N1 69.82(6) . . ?
O1B Dy1 N2 105.08(6) . 2_665 ?
O1C Dy1 O1A 117.30(6) . . ?
O1C Dy1 O1B 153.00(6) . . ?
O1C Dy1 O2B 82.55(6) . . ?
O1C Dy1 O2C 72.47(6) . . ?
O1C Dy1 N1 130.26(6) . . ?
O1C Dy1 N2 76.75(6) . 2_665 ?
O2A Dy1 O1A 74.08(6) . . ?
O2A Dy1 O1B 84.90(7) . . ?
O2A Dy1 O1C 80.00(6) . . ?
O2A Dy1 O2B 80.71(6) . . ?
O2A Dy1 O2C 124.09(7) . . ?
O2A Dy1 N1 148.77(6) . . ?
O2A Dy1 N2 145.43(6) . 2_665 ?
O2B Dy1 O1A 143.74(6) . . ?
O2B Dy1 O1B 72.96(6) . . ?
O2B Dy1 O2C 139.28(6) . . ?
O2B Dy1 N1 107.68(6) . . ?
O2B Dy1 N2 71.25(6) . 2_665 ?
O2C Dy1 N1 69.00(6) . . ?
O2C Dy1 N2 72.02(6) . 2_665 ?
N1 Dy1 N2 62.35(6) . 2_665 ?
C5A O1A Dy1 135.83(16) . . ?
C5B O1B Dy1 133.54(16) . . ?
C5C O1C Dy1 137.96(16) . . ?
C7A O2A Dy1 137.51(16) . . ?
C7B O2B Dy1 132.80(15) . . ?
C7C O2C Dy1 136.93(16) . . ?
C1 N1 Dy1 121.32(15) . . ?
C1 N1 C4 116.4(2) . . ?
C4 N1 Dy1 121.45(15) . . ?
C1 N2 Dy1 120.84(15) . 2_665 ?
C1 N2 C2 116.5(2) . . ?
C2 N2 Dy1 121.84(15) . 2_665 ?
N1 C1 C1 117.0(2) . 2_665 ?
N2 C1 N1 126.4(2) . . ?
N2 C1 C1 116.7(2) . 2_665 ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4A C1A H1AA 109.5 . . ?
C4A C1A H1AB 109.5 . . ?
C4A C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C4B C1B H1BA 109.5 . . ?
C4B C1B H1BB 109.5 . . ?
C4B C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C4C C1C H1CA 109.5 . . ?
C4C C1C H1CB 109.5 . . ?
C4C C1C H1CC 109.5 . . ?
N2 C2 H2 119.2 . . ?
N2 C2 C3 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4A C2A H2AA 109.5 . . ?
C4A C2A H2AB 109.5 . . ?
C4A C2A H2AC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C4B C2B H2BA 109.5 . . ?
C4B C2B H2BB 109.5 . . ?
C4B C2B H2BC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C4C C2C H2CA 109.5 . . ?
C4C C2C H2CB 109.5 . . ?
C4C C2C H2CC 109.5 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(2) . . ?
C4 C3 H3 121.3 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C4A C3A H3AC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
C4B C3B H3BC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C4C C3C H3CA 109.5 . . ?
C4C C3C H3CB 109.5 . . ?
C4C C3C H3CC 109.5 . . ?
N1 C4 C3 121.7(2) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C1A C4A C2A 111.5(3) . . ?
C1A C4A C3A 107.7(3) . . ?
C1A C4A C5A 107.5(3) . . ?
C2A C4A C5A 113.6(3) . . ?
C3A C4A C2A 107.4(3) . . ?
C3A C4A C5A 108.9(3) . . ?
C1B C4B C5B 112.3(2) . . ?
C2B C4B C1B 108.9(3) . . ?
C2B C4B C5B 110.2(2) . . ?
C3B C4B C1B 108.9(3) . . ?
C3B C4B C2B 109.2(3) . . ?
C3B C4B C5B 107.2(2) . . ?
C1C C4C C2C 109.4(3) . . ?
C1C C4C C3C 109.4(3) . . ?
C1C C4C C5C 114.2(2) . . ?
C2C C4C C3C 108.5(3) . . ?
C2C C4C C5C 108.2(2) . . ?
C3C C4C C5C 107.0(2) . . ?
O1A C5A C4A 115.1(2) . . ?
O1A C5A C6A 124.4(2) . . ?
C6A C5A C4A 120.4(2) . . ?
O1B C5B C4B 116.3(2) . . ?
O1B C5B C6B 123.9(2) . . ?
C6B C5B C4B 119.7(2) . . ?
O1C C5C C4C 114.5(2) . . ?
O1C C5C C6C 124.1(2) . . ?
C6C C5C C4C 121.5(2) . . ?
C5A C6A H6A 118.0 . . ?
C7A C6A C5A 124.0(2) . . ?
C7A C6A H6A 118.0 . . ?
C5B C6B H6B 117.9 . . ?
C7B C6B C5B 124.2(2) . . ?
C7B C6B H6B 117.9 . . ?
C5C C6C H6C 118.0 . . ?
C5C C6C C7C 124.0(2) . . ?
C7C C6C H6C 118.0 . . ?
O2A C7A C6A 124.1(2) . . ?
O2A C7A C8A 114.2(2) . . ?
C6A C7A C8A 121.6(2) . . ?
O2B C7B C6B 124.3(2) . . ?
O2B C7B C8B 114.4(2) . . ?
C6B C7B C8B 121.3(2) . . ?
O2C C7C C6C 123.5(2) . . ?
O2C C7C C8 116.0(2) . . ?
C6C C7C C8 120.5(2) . . ?
C9C C8 C7C 111.5(3) . . ?
C10C C8 C7C 107.6(3) . . ?
C10C C8 C9C 108.8(5) . . ?
C10C C8 C11C 110.4(6) . . ?
C11C C8 C7C 111.0(3) . . ?
C11C C8 C9C 107.5(5) . . ?
C5 C8 C7C 107.8(4) . . ?
C6 C8 C7C 106.4(4) . . ?
C6 C8 C5 110.5(8) . . ?
C6 C8 C9CA 111.3(8) . . ?
C9CA C8 C7C 113.1(4) . . ?
C9CA C8 C5 107.6(8) . . ?
C9A C8A C7A 114.1(2) . . ?
C9A C8A C10A 109.6(2) . . ?
C9A C8A C11A 109.1(2) . . ?
C10A C8A C7A 106.3(2) . . ?
C11A C8A C7A 108.4(2) . . ?
C11A C8A C10A 109.3(2) . . ?
C9B C8B C7B 113.9(2) . . ?
C10B C8B C7B 107.4(2) . . ?
C10B C8B C9B 109.5(3) . . ?
C11B C8B C7B 107.4(2) . . ?
C11B C8B C9B 109.0(3) . . ?
C11B C8B C10B 109.5(3) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C8 C9C H9CA 109.5 . . ?
C8 C9C H9CB 109.5 . . ?
C8 C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8 C10C H10G 109.5 . . ?
C8 C10C H10H 109.5 . . ?
C8 C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8 C11C H11G 109.5 . . ?
C8 C11C H11H 109.5 . . ?
C8 C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 H6D 109.5 . . ?
C8 C6 H6E 109.5 . . ?
C8 C6 H6F 109.5 . . ?
H6D C6 H6E 109.5 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C8 C9CA H9CD 109.5 . . ?
C8 C9CA H9CE 109.5 . . ?
C8 C9CA H9CF 109.5 . . ?
H9CD C9CA H9CE 109.5 . . ?
H9CD C9CA H9CF 109.5 . . ?
H9CE C9CA H9CF 109.5 . . ?
O0AA O0AA C1S 107.3(7) 2_676 . ?
O0AA C1S H1SA 111.6 . . ?
O0AA C1S H1SB 111.6 . . ?
H1SA C1S H1SB 109.4 . . ?
C2S C1S O0AA 101.0(7) . . ?
C2S C1S H1SA 111.6 . . ?
C2S C1S H1SB 111.6 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.848
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and ethanol'
