# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1045220'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_audit_creation_date             2014-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Dy N Si'
_chemical_formula_sum            'C24 H36 Dy N Si'
_chemical_formula_weight         529.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N1 Si1 Dy1'
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'
Si Si 0.0817 0.0704 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0020(5)
_cell_length_b                   23.8856(10)
_cell_length_c                   10.5417(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.103(6)
_cell_angle_gamma                90
_cell_volume                     2333.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.6090
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9267
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0746  -99.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -57.0000 -120.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -99.0000    0.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0506144000
_diffrn_orient_matrix_UB_12      0.0150306000
_diffrn_orient_matrix_UB_13      0.0192041000
_diffrn_orient_matrix_UB_21      -0.0163745000
_diffrn_orient_matrix_UB_22      -0.0247623000
_diffrn_orient_matrix_UB_23      0.0283939000
_diffrn_orient_matrix_UB_31      0.0550327000
_diffrn_orient_matrix_UB_32      0.0064425000
_diffrn_orient_matrix_UB_33      0.0640536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4082
_reflns_number_total             4772
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.031
_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)+(0.0232P)²+0.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c X=CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.70063(2) 0.12247(2) 0.46700(2) 0.01255(7) Uani 1 1 d . . . . .
Si1 Si 0.76657(11) 0.11068(5) 0.83076(11) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.9451(3) 0.12001(13) 0.6766(3) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.6406(4) 0.08406(17) 0.6673(4) 0.0176(8) Uani 1 1 d . . . . .
H1 H 0.6660 0.0514 0.6338 0.021 Uiso 1 1 calc R . . . .
C2 C 0.5069(4) 0.10919(17) 0.5874(4) 0.0194(9) Uani 1 1 d . . . . .
H2 H 0.4811 0.1407 0.6247 0.023 Uiso 1 1 calc R . . . .
C3 C 0.4104(4) 0.09239(18) 0.4604(4) 0.0214(9) Uani 1 1 d . . . . .
H3 H 0.4310 0.0605 0.4204 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2779(4) 0.12287(19) 0.3872(4) 0.0258(10) Uani 1 1 d . . . . .
H4 H 0.2643 0.1563 0.4260 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1744(4) 0.1076(2) 0.2703(5) 0.0369(12) Uani 1 1 d . . . . .
H5A H 0.1832 0.0745 0.2276 0.044 Uiso 1 1 calc R . . . .
H5B H 0.0932 0.1300 0.2311 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8333(4) 0.05298(19) 0.9595(4) 0.0259(10) Uani 1 1 d . . . . .
H6A H 0.7574 0.0414 0.9886 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.9139 0.0661 1.0372 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.8629 0.0218 0.9189 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.6867(4) 0.16786(19) 0.9014(4) 0.0284(10) Uani 1 1 d . . . . .
H7A H 0.6516 0.1971 0.8347 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.7593 0.1827 0.9830 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.6084 0.1531 0.9228 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.9182(4) 0.14574(17) 0.7951(4) 0.0190(9) Uani 1 1 d . . . . .
H8A H 0.8952 0.1851 0.7759 0.023 Uiso 1 1 calc R . . . .
H8B H 1.0059 0.1434 0.8764 0.023 Uiso 1 1 calc R . . . .
C9 C 1.0098(4) 0.06319(16) 0.7180(4) 0.0159(8) Uani 1 1 d . . . . .
H9A H 1.0106 0.0428 0.6386 0.019 Uiso 1 1 calc R . . . .
H9B H 0.9542 0.0420 0.7595 0.019 Uiso 1 1 calc R . . . .
C10 C 1.1637(4) 0.07192(17) 0.8207(4) 0.0189(9) Uani 1 1 d . . . . .
H10A H 1.2258 0.0412 0.8174 0.023 Uiso 1 1 calc R . . . .
H10B H 1.1659 0.0753 0.9131 0.023 Uiso 1 1 calc R . . . .
C11 C 1.2098(4) 0.12662(17) 0.7735(4) 0.0226(9) Uani 1 1 d . . . . .
H11A H 1.2847 0.1198 0.7379 0.027 Uiso 1 1 calc R . . . .
H11B H 1.2456 0.1530 0.8487 0.027 Uiso 1 1 calc R . . . .
C12 C 1.0714(4) 0.14921(16) 0.6598(4) 0.0174(8) Uani 1 1 d . . . . .
H12A H 1.0641 0.1894 0.6688 0.021 Uiso 1 1 calc R . . . .
H12B H 1.0733 0.1413 0.5702 0.021 Uiso 1 1 calc R . . . .
C13 C 0.7519(4) 0.08476(17) 0.2533(4) 0.0174(9) Uani 1 1 d . . . . .
H13 H 0.7724 0.1118 0.1997 0.021 Uiso 1 1 calc R . . . .
C14 C 0.8533(4) 0.05886(16) 0.3691(4) 0.0160(8) Uani 1 1 d . . . . .
H14 H 0.9520 0.0659 0.4060 0.019 Uiso 1 1 calc R . . . .
C15 C 0.7794(4) 0.02063(15) 0.4188(4) 0.0149(8) Uani 1 1 d . . . . .
H15 H 0.8199 -0.0024 0.4948 0.018 Uiso 1 1 calc R . . . .
C16 C 0.6334(4) 0.02326(16) 0.3340(4) 0.0176(8) Uani 1 1 d . . . . .
H16 H 0.5603 0.0018 0.3439 0.021 Uiso 1 1 calc R . . . .
C17 C 0.6146(4) 0.06328(17) 0.2318(4) 0.0172(8) Uani 1 1 d . . . . .
C18 C 0.4757(4) 0.07639(19) 0.1150(4) 0.0284(10) Uani 1 1 d . . . . .
H18A H 0.3964 0.0713 0.1441 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.4645 0.0517 0.0398 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.4775 0.1145 0.0866 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.6273(4) 0.20620(17) 0.2907(4) 0.0223(9) Uani 1 1 d . . . . .
H19 H 0.5977 0.1957 0.1993 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5380(4) 0.21074(16) 0.3651(4) 0.0228(9) Uani 1 1 d . . . . .
H20 H 0.4392 0.2038 0.3320 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6237(4) 0.22765(17) 0.4984(4) 0.0246(9) Uani 1 1 d . . . . .
H21 H 0.5922 0.2340 0.5696 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7661(4) 0.23323(17) 0.5048(4) 0.0227(9) Uani 1 1 d . . . . .
H22 H 0.8451 0.2439 0.5818 0.027 Uiso 1 1 calc R . . . .
C23 C 0.7697(4) 0.22022(17) 0.3768(4) 0.0210(9) Uani 1 1 d . . . . .
C24 C 0.8958(5) 0.2262(2) 0.3329(5) 0.0387(12) Uani 1 1 d . . . . .
H24A H 0.9831 0.2301 0.4124 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.8825 0.2587 0.2760 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.9024 0.1935 0.2825 0.058 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 N1 2.608(3) . ?
Dy1 C1 2.572(4) . ?
Dy1 C2 2.704(4) . ?
Dy1 C13 2.649(3) . ?
Dy1 C14 2.625(4) . ?
Dy1 C15 2.664(4) . ?
Dy1 C16 2.706(4) . ?
Dy1 C17 2.699(4) . ?
Dy1 C19 2.639(4) . ?
Dy1 C20 2.633(4) . ?
Dy1 C21 2.684(4) . ?
Dy1 C23 2.707(4) . ?
Si1 C1 1.824(4) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.872(4) . ?
Si1 C8 1.890(4) . ?
N1 C8 1.504(4) . ?
N1 C9 1.496(5) . ?
N1 C12 1.511(4) . ?
C1 C2 1.418(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.453(5) . ?
C4 C5 1.328(6) . ?
C9 C10 1.527(5) . ?
C10 C11 1.529(5) . ?
C11 C12 1.548(5) . ?
C13 C14 1.403(5) . ?
C13 C17 1.402(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.399(5) . ?
C17 C18 1.502(5) . ?
C19 C20 1.397(6) . ?
C19 C23 1.411(5) . ?
C20 C21 1.403(5) . ?
C21 C22 1.406(5) . ?
C22 C23 1.399(5) . ?
C23 C24 1.505(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
N1 Dy1 C2 102.04(10) . . ?
N1 Dy1 C13 107.04(10) . . ?
N1 Dy1 C14 79.72(10) . . ?
N1 Dy1 C15 83.73(10) . . ?
N1 Dy1 C16 112.97(10) . . ?
N1 Dy1 C17 129.78(10) . . ?
N1 Dy1 C19 122.51(11) . . ?
N1 Dy1 C20 127.04(11) . . ?
N1 Dy1 C21 97.90(11) . . ?
N1 Dy1 C23 92.02(11) . . ?
C1 Dy1 N1 74.36(10) . . ?
C1 Dy1 C2 31.04(11) . . ?
C1 Dy1 C13 139.16(13) . . ?
C1 Dy1 C14 117.80(12) . . ?
C1 Dy1 C15 90.45(12) . . ?
C1 Dy1 C16 91.35(12) . . ?
C1 Dy1 C17 118.38(12) . . ?
C1 Dy1 C19 139.42(13) . . ?
C1 Dy1 C20 108.75(13) . . ?
C1 Dy1 C21 93.81(13) . . ?
C1 Dy1 C23 139.94(12) . . ?
C2 Dy1 C16 93.32(12) . . ?
C2 Dy1 C23 126.06(12) . . ?
C13 Dy1 C2 139.56(12) . . ?
C13 Dy1 C15 50.34(12) . . ?
C13 Dy1 C16 49.59(12) . . ?
C13 Dy1 C17 30.37(11) . . ?
C13 Dy1 C21 125.40(12) . . ?
C13 Dy1 C23 80.67(12) . . ?
C14 Dy1 C2 137.90(12) . . ?
C14 Dy1 C13 30.85(11) . . ?
C14 Dy1 C15 30.59(11) . . ?
C14 Dy1 C16 50.02(11) . . ?
C14 Dy1 C17 50.71(11) . . ?
C14 Dy1 C19 102.14(12) . . ?
C14 Dy1 C20 131.64(12) . . ?
C14 Dy1 C21 145.71(12) . . ?
C14 Dy1 C23 95.62(12) . . ?
C15 Dy1 C2 107.31(12) . . ?
C15 Dy1 C16 30.15(11) . . ?
C15 Dy1 C17 50.30(11) . . ?
C15 Dy1 C21 175.72(11) . . ?
C15 Dy1 C23 126.01(12) . . ?
C16 Dy1 C23 128.31(12) . . ?
C17 Dy1 C2 109.44(11) . . ?
C17 Dy1 C16 30.01(11) . . ?
C17 Dy1 C23 99.46(12) . . ?
C19 Dy1 C2 111.16(12) . . ?
C19 Dy1 C13 75.54(13) . . ?
C19 Dy1 C15 125.56(12) . . ?
C19 Dy1 C16 110.47(12) . . ?
C19 Dy1 C17 80.91(12) . . ?
C19 Dy1 C21 50.28(13) . . ?
C19 Dy1 C23 30.58(11) . . ?
C20 Dy1 C2 81.01(12) . . ?
C20 Dy1 C13 102.29(13) . . ?
C20 Dy1 C15 146.62(12) . . ?
C20 Dy1 C16 119.66(12) . . ?
C20 Dy1 C17 96.33(12) . . ?
C20 Dy1 C19 30.73(12) . . ?
C20 Dy1 C21 30.58(12) . . ?
C20 Dy1 C23 50.66(12) . . ?
C21 Dy1 C2 76.28(12) . . ?
C21 Dy1 C16 148.94(12) . . ?
C21 Dy1 C17 126.63(12) . . ?
C21 Dy1 C23 50.12(12) . . ?
C1 Si1 C6 111.06(19) . . ?
C1 Si1 C7 112.56(18) . . ?
C1 Si1 C8 106.71(16) . . ?
C6 Si1 C8 112.11(18) . . ?
C7 Si1 C6 109.73(19) . . ?
C7 Si1 C8 104.50(19) . . ?
C8 N1 Dy1 106.9(2) . . ?
C8 N1 C12 109.1(3) . . ?
C9 N1 Dy1 115.6(2) . . ?
C9 N1 C8 108.8(3) . . ?
C9 N1 C12 99.4(3) . . ?
C12 N1 Dy1 116.7(2) . . ?
Si1 C1 Dy1 111.06(17) . . ?
C2 C1 Dy1 79.6(2) . . ?
C2 C1 Si1 125.2(3) . . ?
C1 C2 Dy1 69.3(2) . . ?
C3 C2 Dy1 86.7(2) . . ?
C3 C2 C1 127.7(4) . . ?
C2 C3 Dy1 65.6(2) . . ?
C2 C3 C4 122.2(4) . . ?
C4 C3 Dy1 125.5(3) . . ?
C5 C4 C3 126.3(4) . . ?
N1 C8 Si1 113.1(2) . . ?
N1 C9 C10 107.0(3) . . ?
C9 C10 C11 103.4(3) . . ?
C10 C11 C12 105.0(3) . . ?
N1 C12 C11 106.9(3) . . ?
C14 C13 Dy1 73.6(2) . . ?
C17 C13 Dy1 76.8(2) . . ?
C17 C13 C14 108.8(3) . . ?
C13 C14 Dy1 75.5(2) . . ?
C15 C14 Dy1 76.2(2) . . ?
C15 C14 C13 107.7(3) . . ?
C14 C15 Dy1 73.2(2) . . ?
C14 C15 C16 107.7(3) . . ?
C16 C15 Dy1 76.6(2) . . ?
C15 C16 Dy1 73.2(2) . . ?
C15 C16 C17 109.2(3) . . ?
C17 C16 Dy1 74.7(2) . . ?
C13 C17 Dy1 72.9(2) . . ?
C13 C17 C18 127.2(4) . . ?
C16 C17 Dy1 75.3(2) . . ?
C16 C17 C13 106.6(3) . . ?
C16 C17 C18 126.0(4) . . ?
C18 C17 Dy1 121.4(3) . . ?
C20 C19 Dy1 74.4(2) . . ?
C20 C19 C23 108.9(4) . . ?
C23 C19 Dy1 77.4(2) . . ?
C19 C20 Dy1 74.9(2) . . ?
C19 C20 C21 107.8(3) . . ?
C21 C20 Dy1 76.7(2) . . ?
C20 C21 Dy1 72.7(2) . . ?
C20 C21 C22 107.6(4) . . ?
C22 C21 Dy1 76.3(2) . . ?
C21 C22 Dy1 73.6(2) . . ?
C23 C22 Dy1 74.6(2) . . ?
C23 C22 C21 109.0(3) . . ?
C19 C23 Dy1 72.1(2) . . ?
C19 C23 C24 125.8(4) . . ?
C22 C23 Dy1 75.5(2) . . ?
C22 C23 C19 106.7(4) . . ?
C22 C23 C24 127.2(4) . . ?
C24 C23 Dy1 122.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C8 Si1 55.2(3) . . . . ?
Dy1 N1 C9 C10 168.6(2) . . . . ?
Dy1 N1 C12 C11 -162.2(2) . . . . ?
Dy1 C1 C2 C3 68.3(4) . . . . ?
Dy1 C2 C3 C4 -117.8(4) . . . . ?
Dy1 C3 C4 C5 104.0(5) . . . . ?
Dy1 C13 C14 C15 70.1(3) . . . . ?
Dy1 C13 C17 C16 -68.3(3) . . . . ?
Dy1 C13 C17 C18 116.7(4) . . . . ?
Dy1 C14 C15 C16 69.5(3) . . . . ?
Dy1 C15 C16 C17 66.6(3) . . . . ?
Dy1 C16 C17 C13 66.6(3) . . . . ?
Dy1 C16 C17 C18 -118.3(4) . . . . ?
Dy1 C19 C20 C21 70.4(3) . . . . ?
Dy1 C19 C23 C22 -68.2(3) . . . . ?
Dy1 C19 C23 C24 118.1(4) . . . . ?
Dy1 C20 C21 C22 68.9(3) . . . . ?
Dy1 C21 C22 C23 66.8(3) . . . . ?
Dy1 C22 C23 C19 65.8(3) . . . . ?
Dy1 C22 C23 C24 -120.6(4) . . . . ?
Si1 C1 C2 Dy1 108.5(3) . . . . ?
Si1 C1 C2 C3 176.9(3) . . . . ?
N1 C9 C10 C11 -32.1(4) . . . . ?
C1 Si1 C8 N1 -30.0(3) . . . . ?
C1 C2 C3 Dy1 -60.6(4) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -174.6(4) . . . . ?
C6 Si1 C1 Dy1 -133.45(18) . . . . ?
C6 Si1 C1 C2 134.5(3) . . . . ?
C6 Si1 C8 N1 91.8(3) . . . . ?
C7 Si1 C1 Dy1 103.1(2) . . . . ?
C7 Si1 C1 C2 11.1(4) . . . . ?
C7 Si1 C8 N1 -149.4(3) . . . . ?
C8 Si1 C1 Dy1 -11.0(2) . . . . ?
C8 Si1 C1 C2 -103.0(3) . . . . ?
C8 N1 C9 C10 -71.2(3) . . . . ?
C8 N1 C12 C11 76.6(4) . . . . ?
C9 N1 C8 Si1 -70.2(3) . . . . ?
C9 N1 C12 C11 -37.2(3) . . . . ?
C9 C10 C11 C12 7.6(4) . . . . ?
C10 C11 C12 N1 18.7(4) . . . . ?
C12 N1 C8 Si1 -177.8(2) . . . . ?
C12 N1 C9 C10 42.8(3) . . . . ?
C13 C14 C15 Dy1 -69.6(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C13 C17 Dy1 67.3(3) . . . . ?
C14 C13 C17 C16 -1.0(4) . . . . ?
C14 C13 C17 C18 -176.0(4) . . . . ?
C14 C15 C16 Dy1 -67.1(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 Dy1 -65.7(3) . . . . ?
C15 C16 C17 C13 1.0(4) . . . . ?
C15 C16 C17 C18 176.0(4) . . . . ?
C17 C13 C14 Dy1 -69.4(3) . . . . ?
C17 C13 C14 C15 0.7(4) . . . . ?
C19 C20 C21 Dy1 -69.1(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C19 C23 Dy1 68.4(3) . . . . ?
C20 C19 C23 C22 0.2(5) . . . . ?
C20 C19 C23 C24 -173.6(4) . . . . ?
C20 C21 C22 Dy1 -66.5(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 Dy1 -66.1(3) . . . . ?
C21 C22 C23 C19 -0.3(5) . . . . ?
C21 C22 C23 C24 173.3(4) . . . . ?
C23 C19 C20 Dy1 -70.3(3) . . . . ?
C23 C19 C20 C21 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1045221'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_audit_creation_date             2014-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H76 Cl6 Dy2 Li2 N6 Si2'
_chemical_formula_sum            'C36 H76 Cl6 Dy2 Li2 N6 Si2'
_chemical_formula_weight         1200.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20Cl2Dy1N1O1Si1
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'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0325(3)
_cell_length_b                   16.3008(4)
_cell_length_c                   14.0042(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.080(2)
_cell_angle_gamma                90
_cell_volume                     2746.29(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5727
_cell_measurement_temperature    150.04(13)
_cell_measurement_theta_max      28.2030
_cell_measurement_theta_min      3.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14094
_diffrn_reflns_point_group_measured_fraction_full 0.995
_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         2.892
_diffrn_ambient_temperature      150.04(13)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   77.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555    0.0000  150.0000 162
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0324849000
_diffrn_orient_matrix_UB_12      -0.0336487000
_diffrn_orient_matrix_UB_13      -0.0165103000
_diffrn_orient_matrix_UB_21      -0.0219860000
_diffrn_orient_matrix_UB_22      -0.0047959000
_diffrn_orient_matrix_UB_23      0.0463007000
_diffrn_orient_matrix_UB_31      -0.0440198000
_diffrn_orient_matrix_UB_32      0.0271702000
_diffrn_orient_matrix_UB_33      -0.0122352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4189
_reflns_number_total             5584
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.097
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C18A \\sim N3-C18 \\sim N3-C17 \\sim N3-C17A
 with sigma of 0.02
 C16-N3 \\sim N3-C16A
 with sigma of 0.02
3. Rigid bond restraints
 C17A, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16A, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C17 \\sim C17A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C18A \\sim C18: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C16A \\sim C16: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C15(H15A,H15B), C15(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
6.c X=CH2 refined with riding coordinates:
 C5(H5A,H5B)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,
 H18F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.91368(2) 0.03637(2) 0.62352(2) 0.02242(7) Uani 1 1 d . . . . .
Cl1 Cl 1.10522(10) 0.06089(9) 0.71252(10) 0.0413(4) Uani 1 1 d . . . . .
Cl2 Cl 0.99859(11) 0.09684(8) 0.46175(10) 0.0391(4) Uani 1 1 d . . . . .
Cl3 Cl 0.72107(9) 0.01357(8) 0.53217(9) 0.0310(3) Uani 1 1 d . . . . .
Si1 Si 0.82935(13) 0.07504(10) 0.86647(11) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.8782(3) -0.0700(2) 0.7609(3) 0.0269(10) Uani 1 1 d . . . . .
N2 N 1.3874(4) 0.1040(3) 0.6666(3) 0.0421(12) Uani 1 1 d . . . . .
N3 N 1.3478(4) -0.0692(3) 0.7101(3) 0.0435(13) Uani 1 1 d . . . . .
C1 C 0.8082(5) 0.1147(4) 0.7465(4) 0.0353(14) Uani 1 1 d . . . . .
H1 H 0.741(4) 0.107(3) 0.718(3) 0.049(18) Uiso 1 1 d . . . . .
C2 C 0.8640(5) 0.1783(3) 0.7028(4) 0.0376(15) Uani 1 1 d . . . . .
H2 H 0.929(4) 0.196(3) 0.738(3) 0.049(17) Uiso 1 1 d . . . . .
C3 C 0.8503(4) 0.2102(3) 0.6120(4) 0.0344(13) Uani 1 1 d . . . . .
H3 H 0.7930 0.1891 0.5739 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9181(5) 0.2736(4) 0.5720(5) 0.0586(19) Uani 1 1 d . . . . .
H4 H 0.9829 0.2876 0.6054 0.070 Uiso 1 1 calc R . . . .
C5 C 0.8958(7) 0.3142(4) 0.4905(5) 0.089(3) Uani 1 1 d . . . . .
H5A H 0.8319 0.3020 0.4549 0.106 Uiso 1 1 calc R . . . .
H5B H 0.9443 0.3545 0.4696 0.106 Uiso 1 1 calc R . . . .
C6 C 0.6966(5) 0.0612(4) 0.9312(4) 0.075(2) Uani 1 1 d . . . . .
H6A H 0.6461 0.0290 0.8928 0.113 Uiso 1 1 calc GR . . . .
H6B H 0.6641 0.1138 0.9435 0.113 Uiso 1 1 calc GR . . . .
H6C H 0.7113 0.0335 0.9907 0.113 Uiso 1 1 calc GR . . . .
C7 C 0.9230(6) 0.1406(4) 0.9398(4) 0.083(3) Uani 1 1 d . . . . .
H7A H 0.9344 0.1161 1.0015 0.124 Uiso 1 1 calc GR . . . .
H7B H 0.8901 0.1939 0.9471 0.124 Uiso 1 1 calc GR . . . .
H7C H 0.9931 0.1460 0.9088 0.124 Uiso 1 1 calc GR . . . .
C8 C 0.9004(4) -0.0281(3) 0.8536(3) 0.0358(14) Uani 1 1 d . . . . .
H8A H 0.9799 -0.0204 0.8614 0.043 Uiso 1 1 calc R . . . .
H8B H 0.8764 -0.0637 0.9047 0.043 Uiso 1 1 calc R . . . .
C9 C 0.9415(4) -0.1488(3) 0.7589(4) 0.0367(14) Uani 1 1 d . . . . .
H9A H 0.9540 -0.1690 0.8234 0.044 Uiso 1 1 calc R . . . .
H9B H 1.0131 -0.1405 0.7297 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7606(4) -0.0986(3) 0.7529(4) 0.0367(14) Uani 1 1 d . . . . .
H10A H 0.7115 -0.0543 0.7331 0.044 Uiso 1 1 calc R . . . .
H10B H 0.7355 -0.1205 0.8132 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8732(4) -0.2095(3) 0.7015(4) 0.0438(15) Uani 1 1 d . . . . .
H11A H 0.8593 -0.2586 0.7385 0.053 Uiso 1 1 calc R . . . .
H11B H 0.9111 -0.2248 0.6436 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7645(4) -0.1647(3) 0.6777(4) 0.0407(15) Uani 1 1 d . . . . .
H12A H 0.7657 -0.1412 0.6141 0.049 Uiso 1 1 calc R . . . .
H12B H 0.7013 -0.2013 0.6822 0.049 Uiso 1 1 calc R . . . .
C13 C 1.4522(5) 0.1314(4) 0.5855(4) 0.068(2) Uani 1 1 d . . . . .
H13A H 1.4851 0.0848 0.5551 0.102 Uiso 1 1 calc GR . . . .
H13B H 1.5096 0.1681 0.6075 0.102 Uiso 1 1 calc GR . . . .
H13C H 1.4044 0.1594 0.5406 0.102 Uiso 1 1 calc GR . . . .
C14 C 1.3427(5) 0.1761(4) 0.7133(6) 0.097(3) Uani 1 1 d . . . . .
H14A H 1.2978 0.2066 0.6685 0.145 Uiso 1 1 calc GR . . . .
H14B H 1.4028 0.2099 0.7364 0.145 Uiso 1 1 calc GR . . . .
H14C H 1.2981 0.1593 0.7660 0.145 Uiso 1 1 calc GR . . . .
C15 C 1.4570(6) 0.0567(5) 0.7326(5) 0.089(3) Uani 1 1 d . . . . .
H15A H 1.4324 0.0668 0.7971 0.107 Uiso 0.528(14) 1 calc R . P A 1
H15B H 1.5329 0.0765 0.7286 0.107 Uiso 0.528(14) 1 calc R . P A 1
H15C H 1.5218 0.0387 0.6981 0.107 Uiso 0.472(14) 1 calc R . P A 2
H15D H 1.4832 0.0937 0.7824 0.107 Uiso 0.472(14) 1 calc R . P A 2
C16 C 1.4565(9) -0.0329(10) 0.7152(13) 0.067(4) Uani 0.528(14) 1 d . U P A 1
H16A H 1.4939 -0.0438 0.6557 0.080 Uiso 0.528(14) 1 calc R . P A 1
H16B H 1.4990 -0.0595 0.7660 0.080 Uiso 0.528(14) 1 calc R . P A 1
C16A C 1.4124(14) -0.0109(10) 0.7761(13) 0.073(4) Uani 0.472(14) 1 d . U P A 2
H16C H 1.3630 0.0078 0.8256 0.088 Uiso 0.472(14) 1 calc R . P A 2
H16D H 1.4722 -0.0413 0.8071 0.088 Uiso 0.472(14) 1 calc R . P A 2
C17 C 1.3550(19) -0.1491(8) 0.6565(9) 0.071(5) Uani 0.58(2) 1 d . U P A 1
H17A H 1.2825 -0.1734 0.6514 0.107 Uiso 0.58(2) 1 calc GR . P A 1
H17B H 1.4044 -0.1857 0.6903 0.107 Uiso 0.58(2) 1 calc GR . P A 1
H17C H 1.3828 -0.1391 0.5938 0.107 Uiso 0.58(2) 1 calc GR . P A 1
C17A C 1.431(2) -0.1185(16) 0.6618(14) 0.068(7) Uani 0.42(2) 1 d . U P A 2
H17D H 1.3939 -0.1607 0.6251 0.102 Uiso 0.42(2) 1 calc GR . P A 2
H17E H 1.4796 -0.1432 0.7083 0.102 Uiso 0.42(2) 1 calc GR . P A 2
H17F H 1.4726 -0.0842 0.6201 0.102 Uiso 0.42(2) 1 calc GR . P A 2
C18 C 1.291(2) -0.0860(19) 0.7982(14) 0.047(5) Uani 0.56(5) 1 d . U P A 1
H18A H 1.2795 -0.0356 0.8321 0.071 Uiso 0.56(5) 1 calc GR . P A 1
H18B H 1.3352 -0.1225 0.8370 0.071 Uiso 0.56(5) 1 calc GR . P A 1
H18C H 1.2204 -0.1111 0.7839 0.071 Uiso 0.56(5) 1 calc GR . P A 1
C18A C 1.283(2) -0.120(2) 0.775(2) 0.057(7) Uani 0.44(5) 1 d . U P A 2
H18D H 1.2251 -0.0869 0.8022 0.086 Uiso 0.44(5) 1 calc GR . P A 2
H18E H 1.3304 -0.1406 0.8250 0.086 Uiso 0.44(5) 1 calc GR . P A 2
H18F H 1.2499 -0.1646 0.7401 0.086 Uiso 0.44(5) 1 calc GR . P A 2
Li1 Li 1.2627(6) 0.0198(5) 0.6295(6) 0.032(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.6298(12) . ?
Dy1 Cl2 2.7023(13) 3_756 ?
Dy1 Cl2 2.6898(13) . ?
Dy1 Cl3 2.6523(12) . ?
Dy1 N1 2.631(4) . ?
Dy1 C1 2.508(5) . ?
Dy1 C2 2.640(5) . ?
Cl1 Li1 2.340(8) . ?
Cl2 Dy1 2.7023(13) 3_756 ?
Cl3 Li1 2.340(8) 3_756 ?
Si1 C1 1.813(6) . ?
Si1 C6 1.865(6) . ?
Si1 C7 1.850(6) . ?
Si1 C8 1.896(5) . ?
N1 C8 1.486(6) . ?
N1 C9 1.494(6) . ?
N1 C10 1.492(6) . ?
N2 C13 1.460(6) . ?
N2 C14 1.453(7) . ?
N2 C15 1.457(7) . ?
N2 Li1 2.091(9) . ?
N3 C16 1.436(11) . ?
N3 C16A 1.528(13) . ?
N3 C17 1.507(11) . ?
N3 C17A 1.456(12) . ?
N3 C18 1.449(11) . ?
N3 C18A 1.464(13) . ?
N3 Li1 2.093(9) . ?
C1 C2 1.384(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.437(7) . ?
C4 C5 1.342(8) . ?
C9 C11 1.509(7) . ?
C10 C12 1.507(7) . ?
C11 C12 1.529(7) . ?
C15 C16 1.482(17) . ?
C15 C16A 1.374(16) . ?
Li1 Cl3 2.340(8) 3_756 ?

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
Cl1 Dy1 Cl2 89.16(4) . 3_756 ?
Cl1 Dy1 Cl2 90.01(4) . . ?
Cl1 Dy1 Cl3 179.16(5) . . ?
Cl1 Dy1 N1 84.63(9) . . ?
Cl1 Dy1 C2 82.56(13) . . ?
Cl2 Dy1 Cl2 76.38(4) . 3_756 ?
Cl3 Dy1 Cl2 89.28(4) . . ?
Cl3 Dy1 Cl2 91.11(4) . 3_756 ?
N1 Dy1 Cl2 82.17(9) . 3_756 ?
N1 Dy1 Cl2 157.97(9) . . ?
N1 Dy1 Cl3 96.20(8) . . ?
N1 Dy1 C2 103.22(17) . . ?
C1 Dy1 Cl1 92.72(14) . . ?
C1 Dy1 Cl2 126.67(14) . . ?
C1 Dy1 Cl2 156.84(14) . 3_756 ?
C1 Dy1 Cl3 87.35(14) . . ?
C1 Dy1 N1 75.04(16) . . ?
C1 Dy1 C2 31.07(17) . . ?
C2 Dy1 Cl2 97.23(14) . . ?
C2 Dy1 Cl2 169.59(14) . 3_756 ?
C2 Dy1 Cl3 97.08(13) . . ?
Li1 Cl1 Dy1 115.6(2) . . ?
Dy1 Cl2 Dy1 103.62(4) . 3_756 ?
Li1 Cl3 Dy1 114.3(2) 3_756 . ?
C1 Si1 C6 112.8(3) . . ?
C1 Si1 C7 112.4(3) . . ?
C1 Si1 C8 106.5(2) . . ?
C6 Si1 C8 109.3(3) . . ?
C7 Si1 C6 108.6(3) . . ?
C7 Si1 C8 107.1(3) . . ?
C8 N1 Dy1 107.9(3) . . ?
C8 N1 C9 109.1(4) . . ?
C8 N1 C10 111.4(4) . . ?
C9 N1 Dy1 117.6(3) . . ?
C10 N1 Dy1 108.5(3) . . ?
C10 N1 C9 102.3(4) . . ?
C13 N2 Li1 113.5(4) . . ?
C14 N2 C13 108.1(5) . . ?
C14 N2 C15 110.8(5) . . ?
C14 N2 Li1 111.9(4) . . ?
C15 N2 C13 110.2(5) . . ?
C15 N2 Li1 102.2(5) . . ?
C16 N3 C17 108.6(12) . . ?
C16 N3 C18 118.7(16) . . ?
C16 N3 Li1 100.2(7) . . ?
C16A N3 Li1 97.7(7) . . ?
C17 N3 Li1 111.2(7) . . ?
C17A N3 C16A 106.3(14) . . ?
C17A N3 C18A 111(2) . . ?
C17A N3 Li1 117.6(9) . . ?
C18 N3 C17 107.0(15) . . ?
C18 N3 Li1 110.9(10) . . ?
C18A N3 C16A 104.3(19) . . ?
C18A N3 Li1 117.5(14) . . ?
Si1 C1 Dy1 113.0(2) . . ?
C2 C1 Dy1 79.7(3) . . ?
C2 C1 Si1 128.0(5) . . ?
C1 C2 Dy1 69.2(3) . . ?
C3 C2 Dy1 88.1(3) . . ?
C3 C2 C1 129.7(6) . . ?
C2 C3 C4 124.8(6) . . ?
C5 C4 C3 125.5(7) . . ?
N1 C8 Si1 114.6(3) . . ?
N1 C9 C11 107.5(4) . . ?
N1 C10 C12 103.5(4) . . ?
C9 C11 C12 104.9(4) . . ?
C10 C12 C11 103.1(4) . . ?
N2 C15 C16 114.6(7) . . ?
C16A C15 N2 118.7(9) . . ?
N3 C16 C15 114.5(10) . . ?
C15 C16A N3 115.4(12) . . ?
Cl3 Li1 Cl1 129.1(3) 3_756 . ?
N2 Li1 Cl1 105.8(4) . . ?
N2 Li1 Cl3 108.7(4) . 3_756 ?
N2 Li1 N3 88.8(4) . . ?
N3 Li1 Cl1 108.8(4) . . ?
N3 Li1 Cl3 108.2(4) . 3_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C8 Si1 49.4(4) . . . . ?
Dy1 N1 C9 C11 -89.8(4) . . . . ?
Dy1 N1 C10 C12 82.4(4) . . . . ?
Dy1 C1 C2 C3 68.8(6) . . . . ?
Dy1 C2 C3 C4 -115.3(5) . . . . ?
Si1 C1 C2 Dy1 111.3(4) . . . . ?
Si1 C1 C2 C3 -179.9(4) . . . . ?
N1 C9 C11 C12 -4.5(6) . . . . ?
N1 C10 C12 C11 39.9(5) . . . . ?
N2 C15 C16 N3 -52.8(15) . . . . ?
N2 C15 C16A N3 46.9(18) . . . . ?
C1 Si1 C8 N1 -26.1(4) . . . . ?
C1 C2 C3 C4 -176.0(5) . . . . ?
C2 C3 C4 C5 -168.9(6) . . . . ?
C6 Si1 C1 Dy1 -132.2(3) . . . . ?
C6 Si1 C1 C2 132.9(5) . . . . ?
C6 Si1 C8 N1 96.0(4) . . . . ?
C7 Si1 C1 Dy1 104.6(3) . . . . ?
C7 Si1 C1 C2 9.7(6) . . . . ?
C7 Si1 C8 N1 -146.5(4) . . . . ?
C8 Si1 C1 Dy1 -12.4(3) . . . . ?
C8 Si1 C1 C2 -107.3(5) . . . . ?
C8 N1 C9 C11 147.0(4) . . . . ?
C8 N1 C10 C12 -159.0(4) . . . . ?
C9 N1 C8 Si1 178.2(3) . . . . ?
C9 N1 C10 C12 -42.5(5) . . . . ?
C9 C11 C12 C10 -21.5(5) . . . . ?
C10 N1 C8 Si1 -69.6(5) . . . . ?
C10 N1 C9 C11 28.9(5) . . . . ?
C13 N2 C15 C16 -92.1(9) . . . . ?
C13 N2 C15 C16A -141.5(11) . . . . ?
C14 N2 C15 C16 148.3(9) . . . . ?
C14 N2 C15 C16A 98.9(12) . . . . ?
C17 N3 C16 C15 158.5(11) . . . . ?
C17A N3 C16A C15 79.3(17) . . . . ?
C18 N3 C16 C15 -79.0(17) . . . . ?
C18A N3 C16A C15 -163.5(19) . . . . ?
Li1 N2 C15 C16 28.9(9) . . . . ?
Li1 N2 C15 C16A -20.5(12) . . . . ?
Li1 N3 C16 C15 41.8(13) . . . . ?
Li1 N3 C16A C15 -42.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
