# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex1_Gd
_database_code_depnum_ccdc_archive 'CCDC 2087918'
loop_
_audit_author_name
_audit_author_address
'amaleswari rasamsetty'
;IIT Bombay
India
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H100 Cl6 Gd2 Li2 N2 O6 Si2'
_chemical_formula_sum            'C54 H100 Cl6 Gd2 Li2 N2 O6 Si2'
_chemical_formula_weight         1470.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Li Si Cl Gd'
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'
Gd Gd -0.1653 3.9035 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9685(3)
_cell_length_b                   17.2945(3)
_cell_length_c                   20.8481(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6839.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.3860
_cell_measurement_theta_min      1.9200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.56 100.24   0.60    2.00    --    9.89  30.17-131.81  178
  2  φ    -34.56 126.24   0.60    2.00  81.02  -9.84  31.50    --   268
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023894000
_diffrn_orient_matrix_UB_12      -0.0366540000
_diffrn_orient_matrix_UB_13      0.0151251000
_diffrn_orient_matrix_UB_21      -0.0313965000
_diffrn_orient_matrix_UB_22      -0.0079104000
_diffrn_orient_matrix_UB_23      -0.0172629000
_diffrn_orient_matrix_UB_31      0.0201683000
_diffrn_orient_matrix_UB_32      -0.0166323000
_diffrn_orient_matrix_UB_33      -0.0251069000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                4212
_reflns_number_total             6019
_reflns_odcompleteness_completeness 87.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.73
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.178
_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)+(0.0046P)²+50.7012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1002
_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. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C45) = Uanis(C44) = Uanis(C43)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C35(H35A,
 H35B), C32(H32A,H32B), C34(H34A,H34B), C33(H33A,H33B), C44(H44A,H44B),
 C43(H43A,H43B), C45(H45A,H45B), C42(H42A,H42B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C),
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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
Gd1 Gd 0.42809(2) 0.40110(2) 0.50130(2) 0.02483(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56678(8) 0.43027(9) 0.50670(10) 0.0369(4) Uani 1 1 d . . . . .
Cl2 Cl 0.57930(10) 0.58690(10) 0.62588(9) 0.0373(4) Uani 1 1 d . . . . .
Si1 Si 0.50251(9) 0.21297(11) 0.49093(12) 0.0366(5) Uani 1 1 d . . . . .
Cl3 Cl 0.41748(12) 0.43137(13) 0.62550(10) 0.0553(6) Uani 1 1 d . . . . .
O1 O 0.3037(2) 0.4249(2) 0.5033(2) 0.0304(10) Uani 1 1 d . . . . .
C1 C 0.3646(3) 0.2358(3) 0.5261(3) 0.0250(15) Uani 1 1 d . . . . .
N1 N 0.4305(2) 0.2698(3) 0.5081(3) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.3485(4) 0.2163(4) 0.5905(3) 0.0289(16) Uani 1 1 d . . . . .
O3 O 0.4501(3) 0.5487(3) 0.7411(3) 0.0517(15) Uani 1 1 d . . . . .
C6 C 0.3124(3) 0.2202(4) 0.4785(3) 0.0268(15) Uani 1 1 d . . . . .
O2 O 0.5670(4) 0.4251(3) 0.7244(3) 0.074(2) Uani 1 1 d . . . . .
C3 C 0.2829(4) 0.1864(4) 0.6057(4) 0.0402(19) Uani 1 1 d . . . . .
H3 H 0.272664 0.174015 0.649102 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2319(4) 0.1740(4) 0.5594(4) 0.0394(19) Uani 1 1 d . . . . .
H4 H 0.186776 0.154602 0.570866 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3255(4) 0.2348(4) 0.4074(3) 0.0285(16) Uani 1 1 d . . . . .
H7 H 0.372966 0.259273 0.402783 0.034 Uiso 1 1 calc R . . . .
C5 C 0.2478(3) 0.1901(4) 0.4973(4) 0.0349(16) Uani 1 1 d . . . . .
H5 H 0.213198 0.180339 0.465357 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2546(4) 0.3955(4) 0.5514(4) 0.0378(18) Uani 1 1 d . . . . .
H25A H 0.277924 0.390849 0.593716 0.045 Uiso 1 1 calc R . . . .
H25B H 0.235976 0.344275 0.538747 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5728(4) 0.2203(4) 0.5533(4) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.582090 0.274924 0.562649 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.615990 0.195815 0.537463 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.557168 0.194160 0.592473 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.2691(4) 0.4839(4) 0.4645(4) 0.0365(18) Uani 1 1 d . . . . .
H22A H 0.272848 0.471334 0.418253 0.044 Uiso 1 1 calc R . . . .
H22B H 0.290530 0.535248 0.472054 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2715(4) 0.2886(4) 0.3781(4) 0.0379(18) Uani 1 1 d . . . . .
H8A H 0.224995 0.263961 0.379221 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.284502 0.299605 0.333541 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.270094 0.336935 0.402545 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.1930(4) 0.4831(5) 0.4858(5) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.172293 0.535558 0.483834 0.071 Uiso 1 1 calc R . . . .
H23B H 0.164583 0.447761 0.458830 0.071 Uiso 1 1 calc R . . . .
C24 C 0.1967(4) 0.4547(5) 0.5535(5) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.151483 0.430969 0.566828 0.064 Uiso 1 1 calc R . . . .
H24B H 0.208448 0.497235 0.583405 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4795(4) 0.1079(4) 0.4834(5) 0.068(3) Uani 1 1 d . . . . .
H15A H 0.445380 0.093911 0.516799 0.102 Uiso 1 1 calc GR . . . .
H15B H 0.522171 0.076585 0.488440 0.102 Uiso 1 1 calc GR . . . .
H15C H 0.458765 0.098238 0.441095 0.102 Uiso 1 1 calc GR . . . .
C9 C 0.3261(5) 0.1574(4) 0.3706(4) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.363086 0.123941 0.388033 0.082 Uiso 1 1 calc GR . . . .
H9B H 0.335401 0.167254 0.325050 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.280227 0.131985 0.375213 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.5426(4) 0.2436(5) 0.4132(4) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.508030 0.237359 0.378683 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.584075 0.211635 0.404178 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.556785 0.298030 0.415987 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.4026(4) 0.2248(5) 0.6441(4) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.442028 0.258014 0.628063 0.058 Uiso 1 1 calc R . . . .
C12 C 0.4327(5) 0.1446(6) 0.6607(5) 0.078(3) Uani 1 1 d . . . . .
H12A H 0.394577 0.110936 0.675662 0.116 Uiso 1 1 calc GR . . . .
H12B H 0.468184 0.149936 0.694652 0.116 Uiso 1 1 calc GR . . . .
H12C H 0.454606 0.122027 0.622515 0.116 Uiso 1 1 calc GR . . . .
C35 C 0.4155(5) 0.5074(6) 0.7911(4) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.442970 0.511417 0.831384 0.075 Uiso 1 1 calc R . . . .
H35B H 0.411339 0.452055 0.779581 0.075 Uiso 1 1 calc R . . . .
C32 C 0.4049(6) 0.6085(5) 0.7170(5) 0.083(4) Uani 1 1 d . . . . .
H32A H 0.404535 0.609064 0.669560 0.100 Uiso 1 1 calc R . . . .
H32B H 0.419730 0.659918 0.732916 0.100 Uiso 1 1 calc R . . . .
C11 C 0.3730(6) 0.2614(7) 0.7039(4) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.348979 0.309701 0.692695 0.119 Uiso 1 1 calc GR . . . .
H11B H 0.411474 0.272406 0.733950 0.119 Uiso 1 1 calc GR . . . .
H11C H 0.339372 0.225876 0.724007 0.119 Uiso 1 1 calc GR . . . .
C34 C 0.3442(7) 0.5419(9) 0.8000(7) 0.123(6) Uani 1 1 d . . . . .
H34A H 0.308018 0.500979 0.804509 0.148 Uiso 1 1 calc R . . . .
H34B H 0.342977 0.575230 0.838577 0.148 Uiso 1 1 calc R . . . .
Li1 Li 0.5066(9) 0.4986(9) 0.6783(7) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.3323(7) 0.5861(9) 0.7438(7) 0.124(6) Uani 1 1 d . . . . .
H33A H 0.304662 0.632988 0.754161 0.148 Uiso 1 1 calc R . . . .
H33B H 0.305786 0.555262 0.711902 0.148 Uiso 1 1 calc R . . . .
C44 C 0.6408(9) 0.3228(8) 0.7440(9) 0.151(3) Uani 1 1 d . . . . .
H44A H 0.628210 0.287918 0.779819 0.182 Uiso 1 1 calc R . . . .
H44B H 0.671365 0.294089 0.713733 0.182 Uiso 1 1 calc R . . . .
C43 C 0.6759(9) 0.3872(8) 0.7670(9) 0.151(3) Uani 1 1 d . . . . .
H43A H 0.718550 0.398197 0.741305 0.182 Uiso 1 1 calc R . . . .
H43B H 0.689657 0.380040 0.812459 0.182 Uiso 1 1 calc R . . . .
C45 C 0.5789(9) 0.3484(8) 0.7121(9) 0.151(3) Uani 1 1 d . . . . .
H45A H 0.584119 0.340398 0.665353 0.182 Uiso 1 1 calc R . . . .
H45B H 0.538032 0.317527 0.726934 0.182 Uiso 1 1 calc R . . . .
C42 C 0.6249(8) 0.4480(8) 0.7606(9) 0.151(3) Uani 1 1 d . . . . .
H42A H 0.608804 0.464047 0.803749 0.182 Uiso 1 1 calc R . . . .
H42B H 0.647463 0.493176 0.739912 0.182 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cl1 2.9229(15) 5_666 ?
Gd1 Cl1 2.6811(15) . ?
Gd1 Cl2 2.6632(18) 5_666 ?
Gd1 Cl3 2.649(2) . ?
Gd1 O1 2.395(4) . ?
Gd1 N1 2.276(5) . ?
Cl2 Li1 2.330(15) . ?
Si1 N1 1.721(5) . ?
Si1 C13 1.866(8) . ?
Si1 C15 1.876(8) . ?
Si1 C14 1.867(8) . ?
Cl3 Li1 2.327(16) . ?
O1 C25 1.461(8) . ?
O1 C22 1.458(8) . ?
C1 N1 1.430(8) . ?
C1 C2 1.418(9) . ?
C1 C6 1.428(9) . ?
C2 C3 1.384(10) . ?
C2 C10 1.525(10) . ?
O3 C35 1.424(9) . ?
O3 C32 1.433(10) . ?
O3 Li1 1.901(17) . ?
C6 C7 1.524(9) . ?
C6 C5 1.387(9) . ?
O2 Li1 1.962(17) . ?
O2 C45 1.371(13) . ?
O2 C42 1.391(15) . ?
C3 C4 1.382(10) . ?
C4 C5 1.359(10) . ?
C7 C8 1.511(9) . ?
C7 C9 1.544(9) . ?
C25 C24 1.502(10) . ?
C22 C23 1.510(10) . ?
C23 C24 1.496(12) . ?
C10 C12 1.540(12) . ?
C10 C11 1.507(12) . ?
C35 C34 1.491(14) . ?
C32 C33 1.535(15) . ?
C34 C33 1.415(15) . ?
C44 C43 1.384(17) . ?
C44 C45 1.419(17) . ?
C43 C42 1.434(16) . ?

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 Gd1 Cl1 77.41(5) . 5_666 ?
Cl2 Gd1 Cl1 94.52(6) 5_666 . ?
Cl2 Gd1 Cl1 82.37(6) 5_666 5_666 ?
Cl3 Gd1 Cl1 82.02(7) . 5_666 ?
Cl3 Gd1 Cl1 89.79(7) . . ?
Cl3 Gd1 Cl2 162.48(7) . 5_666 ?
O1 Gd1 Cl1 158.98(10) . . ?
O1 Gd1 Cl1 82.09(10) . 5_666 ?
O1 Gd1 Cl2 87.23(13) . 5_666 ?
O1 Gd1 Cl3 82.80(13) . . ?
N1 Gd1 Cl1 176.95(12) . 5_666 ?
N1 Gd1 Cl1 99.55(12) . . ?
N1 Gd1 Cl2 98.09(15) . 5_666 ?
N1 Gd1 Cl3 97.93(15) . . ?
N1 Gd1 O1 100.94(15) . . ?
Gd1 Cl1 Gd1 102.59(5) . 5_666 ?
Li1 Cl2 Gd1 119.1(4) . 5_666 ?
N1 Si1 C13 112.6(3) . . ?
N1 Si1 C15 112.7(3) . . ?
N1 Si1 C14 110.0(3) . . ?
C13 Si1 C15 106.9(4) . . ?
C13 Si1 C14 107.1(4) . . ?
C14 Si1 C15 107.3(4) . . ?
Li1 Cl3 Gd1 120.4(4) . . ?
C25 O1 Gd1 125.5(4) . . ?
C22 O1 Gd1 123.7(4) . . ?
C22 O1 C25 109.7(5) . . ?
C2 C1 N1 122.3(6) . . ?
C2 C1 C6 117.5(6) . . ?
C6 C1 N1 120.1(6) . . ?
Si1 N1 Gd1 124.9(3) . . ?
C1 N1 Gd1 114.2(4) . . ?
C1 N1 Si1 120.9(4) . . ?
C1 C2 C10 121.7(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 C10 118.2(7) . . ?
C35 O3 C32 110.1(7) . . ?
C35 O3 Li1 122.3(7) . . ?
C32 O3 Li1 115.2(7) . . ?
C1 C6 C7 122.1(6) . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C7 118.7(6) . . ?
C45 O2 Li1 129.2(9) . . ?
C45 O2 C42 104.2(10) . . ?
C42 O2 Li1 122.9(8) . . ?
C4 C3 C2 121.8(7) . . ?
C5 C4 C3 118.6(7) . . ?
C6 C7 C9 109.9(6) . . ?
C8 C7 C6 112.7(6) . . ?
C8 C7 C9 109.7(6) . . ?
C4 C5 C6 122.8(7) . . ?
O1 C25 C24 104.5(6) . . ?
O1 C22 C23 105.1(6) . . ?
C24 C23 C22 103.7(7) . . ?
C23 C24 C25 103.3(7) . . ?
C2 C10 C12 109.1(7) . . ?
C11 C10 C2 113.4(7) . . ?
C11 C10 C12 109.2(8) . . ?
O3 C35 C34 107.9(8) . . ?
O3 C32 C33 103.1(7) . . ?
C33 C34 C35 104.9(10) . . ?
Cl3 Li1 Cl2 122.4(6) . . ?
O3 Li1 Cl2 111.0(7) . . ?
O3 Li1 Cl3 98.3(7) . . ?
O3 Li1 O2 106.7(7) . . ?
O2 Li1 Cl2 107.9(7) . . ?
O2 Li1 Cl3 109.4(7) . . ?
C34 C33 C32 107.1(10) . . ?
C43 C44 C45 108.1(12) . . ?
C44 C43 C42 103.5(13) . . ?
O2 C45 C44 110.6(12) . . ?
O2 C42 C43 112.0(12) . . ?

_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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_Complex3_Y
_database_code_depnum_ccdc_archive 'CCDC 2087920'
loop_
_audit_author_name
_audit_author_address
'amaleswari rasamsetty'
;IIT Bombay
India
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H100 Cl6 Li2 N2 O6 Si2 Y2'
_chemical_formula_sum            'C54 H100 Cl6 Li2 N2 O6 Si2 Y2'
_chemical_formula_weight         1333.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c100 h100 n10 o10 Si6 Gd2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8863(14)
_cell_length_b                   17.2224(17)
_cell_length_c                   20.8711(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6788.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7960
_cell_measurement_theta_min      1.9910
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.1968
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23406
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  258
  2  ω    -18.50  19.00   0.50    8.00    --  -20.00 -72.00 -36.00   75
  3  ω   -102.00 -76.00   0.50    8.00    --  -20.00   0.00 108.00   52
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125569000
_diffrn_orient_matrix_UB_12      -0.0167261000
_diffrn_orient_matrix_UB_13      -0.0289128000
_diffrn_orient_matrix_UB_21      0.0013185000
_diffrn_orient_matrix_UB_22      -0.0373633000
_diffrn_orient_matrix_UB_23      0.0142514000
_diffrn_orient_matrix_UB_31      -0.0353679000
_diffrn_orient_matrix_UB_32      0.0045506000
_diffrn_orient_matrix_UB_33      0.0107619000
_diffrn_radiation_monochromator  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                2385
_reflns_number_total             5964
_reflns_odcompleteness_completeness 92.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.03
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.112
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2897
_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. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C17(H17a,H17b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,
 H16b), C19(H19a,H19b), C18(H18a,H18b), C20(H20a,H20b), C25(H25a,H25b),
 C23(H23a,H23b), C24(H24a,H24b), C22(H22a,H22b)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3)
3.d Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C26(H26a,H26b,H26c), C0AA(H0Aa,H0Ab,H0Ac), C8(H8a,H8b,
 H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_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
Y1 Y 0.57146(4) 0.40274(6) 0.50223(5) 0.0300(3) Uani 1 1 d . . . . .
Cl3 Cl 0.42113(13) 0.58744(17) 0.62362(12) 0.0419(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43382(11) 0.43054(16) 0.50589(13) 0.0407(7) Uani 1 1 d . . . . .
Cl2 Cl 0.58133(15) 0.43083(19) 0.62473(13) 0.0562(9) Uani 1 1 d . . . . .
Si1 Si 0.49742(13) 0.21497(19) 0.49242(16) 0.0399(9) Uani 1 1 d . . . . .
O1 O 0.6946(3) 0.4249(4) 0.5030(3) 0.0344(18) Uani 1 1 d . . . . .
O3 O 0.5491(4) 0.5513(5) 0.7406(4) 0.061(2) Uani 1 1 d . . . . .
N1 N 0.5697(3) 0.2728(5) 0.5081(4) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.6881(5) 0.2201(6) 0.4794(5) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.7677(5) 0.1703(7) 0.5599(6) 0.052(4) Uani 1 1 d . . . . .
H4 H 0.811303 0.148619 0.570436 0.062 Uiso 1 1 calc R . . . .
C27 C 0.4577(5) 0.2442(7) 0.4150(6) 0.060(4) Uani 1 1 d . . . . .
H27A H 0.444755 0.298097 0.416801 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.416346 0.213412 0.406918 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.491493 0.236411 0.381276 0.091 Uiso 1 1 calc GR . . . .
C5 C 0.7519(5) 0.1879(6) 0.4986(5) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.785779 0.177807 0.467346 0.044 Uiso 1 1 calc R . . . .
C14 C 0.8008(5) 0.4554(7) 0.5532(6) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.845060 0.433200 0.568016 0.072 Uiso 1 1 calc R . . . .
H14B H 0.788349 0.498506 0.580946 0.072 Uiso 1 1 calc R . . . .
C26 C 0.5203(6) 0.1115(7) 0.4849(6) 0.063(4) Uani 1 1 d . . . . .
H26A H 0.537156 0.101338 0.442310 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.479073 0.080461 0.493129 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.556616 0.098711 0.515296 0.095 Uiso 1 1 calc GR . . . .
C7 C 0.6729(5) 0.2329(6) 0.4082(4) 0.033(3) Uani 1 1 d . . . . .
H7 H 0.626423 0.257755 0.404607 0.040 Uiso 1 1 calc R . . . .
C1 C 0.6358(5) 0.2358(6) 0.5257(5) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.5839(7) 0.5078(8) 0.7918(6) 0.067(4) Uani 1 1 d . . . . .
H17A H 0.555548 0.507856 0.830552 0.080 Uiso 1 1 calc R . . . .
H17B H 0.592872 0.454555 0.778979 0.080 Uiso 1 1 calc R . . . .
C0AA C 0.4268(5) 0.2214(7) 0.5554(6) 0.058(4) Uani 1 1 d . . . . .
H0AA H 0.444123 0.199580 0.594741 0.087 Uiso 1 1 calc GR . . . .
H0AB H 0.385739 0.193166 0.541612 0.087 Uiso 1 1 calc GR . . . .
H0AC H 0.414398 0.274868 0.562203 0.087 Uiso 1 1 calc GR . . . .
C3 C 0.7178(6) 0.1851(7) 0.6067(6) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.727586 0.173324 0.649324 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7443(5) 0.3963(7) 0.5536(5) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.721156 0.393812 0.595034 0.054 Uiso 1 1 calc R . . . .
H13B H 0.762856 0.345418 0.542920 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6527(5) 0.2177(7) 0.5899(5) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.8073(5) 0.4818(8) 0.4857(6) 0.064(4) Uani 1 1 d . . . . .
H15A H 0.834469 0.445486 0.460125 0.076 Uiso 1 1 calc R . . . .
H15B H 0.828520 0.532939 0.482952 0.076 Uiso 1 1 calc R . . . .
C16 C 0.7297(5) 0.4830(7) 0.4659(5) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.709218 0.533681 0.474275 0.049 Uiso 1 1 calc R . . . .
H16B H 0.725159 0.471851 0.420555 0.049 Uiso 1 1 calc R . . . .
C8 C 0.7280(5) 0.2878(7) 0.3779(5) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.727546 0.336637 0.400135 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.716513 0.296092 0.333631 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.774225 0.264981 0.381123 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.5985(6) 0.2255(8) 0.6446(5) 0.059(4) Uani 1 1 d . . . . .
H10 H 0.559679 0.258267 0.629014 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6701(6) 0.1584(7) 0.3718(5) 0.063(4) Uani 1 1 d . . . . .
H9A H 0.713478 0.130293 0.378068 0.095 Uiso 1 1 calc GR . . . .
H9B H 0.664031 0.169205 0.326992 0.095 Uiso 1 1 calc GR . . . .
H9C H 0.631073 0.127722 0.386831 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.5671(7) 0.1484(9) 0.6639(7) 0.095(6) Uani 1 1 d . . . . .
H11A H 0.544227 0.125160 0.627603 0.142 Uiso 1 1 calc GR . . . .
H11B H 0.533127 0.156270 0.697474 0.142 Uiso 1 1 calc GR . . . .
H11C H 0.604098 0.114763 0.678916 0.142 Uiso 1 1 calc GR . . . .
C12 C 0.6303(7) 0.2656(8) 0.7044(6) 0.080(5) Uani 1 1 d . . . . .
H12A H 0.660784 0.229840 0.726397 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.592801 0.281547 0.732465 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.657125 0.310223 0.691309 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.6694(8) 0.5866(11) 0.7430(8) 0.110(7) Uani 1 1 d . . . . .
H19A H 0.693299 0.550737 0.714358 0.133 Uiso 1 1 calc R . . . .
H19B H 0.699552 0.631271 0.750488 0.133 Uiso 1 1 calc R . . . .
C18 C 0.6497(8) 0.5502(12) 0.8009(9) 0.121(7) Uani 1 1 d . . . . .
H18A H 0.643539 0.589079 0.834109 0.145 Uiso 1 1 calc R . . . .
H18B H 0.686711 0.514802 0.814429 0.145 Uiso 1 1 calc R . . . .
Li1 Li 0.4915(11) 0.4992(13) 0.6773(11) 0.067(7) Uani 1 1 d . . . . .
C20 C 0.5996(9) 0.6097(10) 0.7177(7) 0.094(5) Uani 1 1 d . . . . .
H20A H 0.586652 0.660850 0.733355 0.113 Uiso 1 1 calc R . . . .
H20B H 0.600331 0.611001 0.671248 0.113 Uiso 1 1 calc R . . . .
O2 O 0.4321(6) 0.4303(8) 0.7244(6) 0.129(3) Uani 1 1 d . . . . .
C25 C 0.4196(9) 0.3548(12) 0.7110(10) 0.129(3) Uani 1 1 d . . . . .
H25A H 0.460992 0.324613 0.722625 0.155 Uiso 1 1 calc R . . . .
H25B H 0.412585 0.349239 0.665170 0.155 Uiso 1 1 calc R . . . .
C23 C 0.3216(9) 0.3876(11) 0.7676(9) 0.129(3) Uani 1 1 d . . . . .
H23A H 0.313510 0.382905 0.813329 0.155 Uiso 1 1 calc R . . . .
H23B H 0.276557 0.393925 0.745957 0.155 Uiso 1 1 calc R . . . .
C24 C 0.3588(9) 0.3235(10) 0.7438(9) 0.129(3) Uani 1 1 d . . . . .
H24A H 0.329479 0.293963 0.714410 0.155 Uiso 1 1 calc R . . . .
H24B H 0.373525 0.289691 0.778482 0.155 Uiso 1 1 calc R . . . .
C22 C 0.3708(9) 0.4536(10) 0.7529(9) 0.129(3) Uani 1 1 d . . . . .
H22A H 0.346844 0.490069 0.724864 0.155 Uiso 1 1 calc R . . . .
H22B H 0.382143 0.480573 0.792361 0.155 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl3 2.636(3) 5_666 ?
Y1 Cl1 2.878(3) 5_666 ?
Y1 Cl1 2.644(2) . ?
Y1 Cl2 2.609(3) . ?
Y1 O1 2.357(6) . ?
Y1 N1 2.241(9) . ?
Cl3 Li1 2.31(3) . ?
Cl2 Li1 2.34(2) . ?
Si1 N1 1.722(8) . ?
Si1 C27 1.850(11) . ?
Si1 C26 1.840(13) . ?
Si1 C0AA 1.877(11) . ?
O1 C13 1.496(11) . ?
O1 C16 1.429(11) . ?
O3 C17 1.462(13) . ?
O3 Li1 1.93(2) . ?
O3 C20 1.467(16) . ?
N1 C1 1.448(12) . ?
C6 C5 1.386(13) . ?
C6 C7 1.529(13) . ?
C6 C1 1.408(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.349(13) . ?
C4 C3 1.381(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 H5 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.474(14) . ?
C14 C15 1.486(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.542(13) . ?
C7 C9 1.492(14) . ?
C1 C2 1.413(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.455(17) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.397(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C2 C10 1.540(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.509(17) . ?
C10 C12 1.547(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.412(18) . ?
C19 C20 1.476(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Li1 O2 1.90(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O2 C25 1.352(19) . ?
O2 C22 1.361(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.441(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.40(2) . ?
C23 C22 1.50(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
Cl3 Y1 Cl1 83.06(9) 5_666 5_666 ?
Cl3 Y1 Cl1 93.97(8) 5_666 . ?
Cl1 Y1 Cl1 77.70(8) . 5_666 ?
Cl2 Y1 Cl3 163.94(11) . 5_666 ?
Cl2 Y1 Cl1 90.48(9) . . ?
Cl2 Y1 Cl1 82.83(10) . 5_666 ?
O1 Y1 Cl3 86.78(17) . 5_666 ?
O1 Y1 Cl1 82.73(17) . 5_666 ?
O1 Y1 Cl1 160.16(18) . . ?
O1 Y1 Cl2 83.86(17) . . ?
N1 Y1 Cl3 96.9(2) . 5_666 ?
N1 Y1 Cl1 99.49(18) . . ?
N1 Y1 Cl1 177.17(18) . 5_666 ?
N1 Y1 Cl2 97.6(2) . . ?
N1 Y1 O1 100.1(2) . . ?
Li1 Cl3 Y1 119.7(6) . 5_666 ?
Y1 Cl1 Y1 102.30(8) . 5_666 ?
Li1 Cl2 Y1 120.1(6) . . ?
N1 Si1 C27 109.3(5) . . ?
N1 Si1 C26 113.0(5) . . ?
N1 Si1 C0AA 113.3(5) . . ?
C27 Si1 C0AA 107.9(5) . . ?
C26 Si1 C27 106.5(5) . . ?
C26 Si1 C0AA 106.5(5) . . ?
C13 O1 Y1 124.8(5) . . ?
C16 O1 Y1 124.6(5) . . ?
C16 O1 C13 108.7(7) . . ?
C17 O3 Li1 121.0(11) . . ?
C20 O3 C17 107.3(10) . . ?
C20 O3 Li1 117.6(10) . . ?
Si1 N1 Y1 125.4(4) . . ?
C1 N1 Y1 116.2(6) . . ?
C1 N1 Si1 118.5(7) . . ?
C5 C6 C7 120.1(9) . . ?
C5 C6 C1 119.3(10) . . ?
C1 C6 C7 120.5(9) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(10) . . ?
C3 C4 H4 120.7 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 H5 118.1 . . ?
C4 C5 C6 123.8(10) . . ?
C4 C5 H5 118.1 . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C13 C14 C15 106.0(10) . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C8 111.2(8) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 C6 112.2(9) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 110.0(9) . . ?
C6 C1 N1 121.0(9) . . ?
C6 C1 C2 116.7(9) . . ?
C2 C1 N1 122.2(9) . . ?
O3 C17 H17A 111.2 . . ?
O3 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 O3 102.9(12) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
Si1 C0AA H0AA 109.5 . . ?
Si1 C0AA H0AB 109.5 . . ?
Si1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(10) . . ?
C2 C3 H3 120.1 . . ?
O1 C13 H13A 111.2 . . ?
O1 C13 H13B 111.2 . . ?
C14 C13 O1 102.9(9) . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C1 C2 C10 122.2(9) . . ?
C3 C2 C1 121.8(10) . . ?
C3 C2 C10 115.8(10) . . ?
C14 C15 H15A 111.7 . . ?
C14 C15 H15B 111.7 . . ?
C14 C15 C16 100.5(8) . . ?
H15A C15 H15B 109.4 . . ?
C16 C15 H15A 111.7 . . ?
C16 C15 H15B 111.7 . . ?
O1 C16 C15 106.8(8) . . ?
O1 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C10 H10 107.6 . . ?
C2 C10 C12 112.2(10) . . ?
C11 C10 C2 112.5(11) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 109.3(11) . . ?
C12 C10 H10 107.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H19A C19 H19B 109.4 . . ?
C18 C19 H19A 111.6 . . ?
C18 C19 H19B 111.6 . . ?
C18 C19 C20 100.9(14) . . ?
C20 C19 H19A 111.6 . . ?
C20 C19 H19B 111.6 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 C17 109.6(14) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
Cl3 Li1 Cl2 121.4(10) . . ?
O3 Li1 Cl3 110.5(11) . . ?
O3 Li1 Cl2 98.4(9) . . ?
O2 Li1 Cl3 108.8(10) . . ?
O2 Li1 Cl2 110.8(11) . . ?
O2 Li1 O3 105.5(12) . . ?
O3 C20 C19 106.2(13) . . ?
O3 C20 H20A 110.5 . . ?
O3 C20 H20B 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C25 O2 Li1 126.5(13) . . ?
C22 O2 Li1 122.8(14) . . ?
C22 O2 C25 103.0(13) . . ?
O2 C25 H25A 108.8 . . ?
O2 C25 H25B 108.8 . . ?
O2 C25 C24 113.7(16) . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C24 C23 C22 102.4(15) . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C23 C24 C25 105.8(16) . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O2 C22 C23 113.1(16) . . ?
O2 C22 H22A 109.0 . . ?
O2 C22 H22B 108.9 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.857
####################################################################### 
# 
# 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_Complex2_Dy
_database_code_depnum_ccdc_archive 'CCDC 2087919'
loop_
_audit_author_name
_audit_author_address
'amaleswari rasamsetty'
;IIT Bombay
India
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H100 Cl6 Dy2 Li2 N2 O6 Si2'
_chemical_formula_sum            'C54 H100 Cl6 Dy2 Li2 N2 O6 Si2'
_chemical_formula_weight         1481.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8807(2)
_cell_length_b                   17.2088(2)
_cell_length_c                   20.8678(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6780.25(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2870
_cell_measurement_theta_min      1.9790
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.50  22.00   0.50    2.00    --  -20.00   0.00 108.00  247
  2  ω    -73.00 -43.00   0.50    2.00    --  -20.00 -72.00-108.00   60
  3  ω    -20.00  10.00   0.50    2.00    --  -20.00  72.00  36.00   60
  4  ω    -67.50  16.00   0.50    2.00    --  -20.00   0.00-108.00  167
  5  ω   -109.00 -79.00   0.50    2.00    --  -20.00   0.00-180.00   60
  6  ω    -59.00 -25.50   0.50    2.00    --  -20.00  72.00 108.00   67
  7  ω    -11.00  42.00   0.50    2.00    --  -20.00  72.00-180.00  106
  8  ω    -56.50  70.00   0.50    2.00    --  -20.00   0.00 -36.00  253
  9  ω    -72.00 -40.00   0.50    2.00    --  -20.00 -72.00  36.00   64
 10  ω    -34.50  53.50   0.50    2.00    --  -20.00  72.00-108.00  176
 11  ω   -110.00 -76.50   0.50    2.00    --  -20.00   0.00  36.00   67
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0214968000
_diffrn_orient_matrix_UB_12      -0.0231133000
_diffrn_orient_matrix_UB_13      0.0203309000
_diffrn_orient_matrix_UB_21      0.0157335000
_diffrn_orient_matrix_UB_22      -0.0175930000
_diffrn_orient_matrix_UB_23      -0.0272467000
_diffrn_orient_matrix_UB_31      0.0264832000
_diffrn_orient_matrix_UB_32      0.0292364000
_diffrn_orient_matrix_UB_33      -0.0003438000
_diffrn_radiation_monochromator  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                5476
_reflns_number_total             5976
_reflns_odcompleteness_completeness 94.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.289
_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)+(0.0096P)²+42.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0930
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(O3)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=
 Sof(H1AA)=Sof(H1AB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O3A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B), C20(H20A,
 H20B), C17(H17A,H17B), C19(H19A,H19B), C0(H0A,H0B), C18(H18A,H18B), C0AA(H0AA,
 H0AB), C1AA(H1AA,H1AB), C9B(H9BA,H9BB), C9A(H9AA,H9AB), C2AA(H2AA,H2AB),
 C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C21(H21A,H21B,
 H21C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.57145(2) 0.40217(2) 0.49790(2) 0.02284(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43313(7) 0.43159(8) 0.49356(8) 0.0342(3) Uani 1 1 d . . . . .
Cl3 Cl 0.57869(8) 0.41206(9) 0.62383(7) 0.0339(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58128(10) 0.43168(11) 0.37494(8) 0.0493(4) Uani 1 1 d . . . . .
Si1 Si 0.49698(8) 0.21503(9) 0.50774(10) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.69525(19) 0.4247(2) 0.4965(2) 0.0296(9) Uani 1 1 d . . . . .
O2 O 0.5494(3) 0.5504(3) 0.2596(2) 0.0450(12) Uani 1 1 d . . . . .
N1 N 0.5696(2) 0.2722(2) 0.4910(2) 0.0247(10) Uani 1 1 d . . . . .
C1 C 0.6351(3) 0.2370(3) 0.4736(3) 0.0195(11) Uani 1 1 d . . . . .
C7 C 0.6736(3) 0.2346(3) 0.5919(3) 0.0277(13) Uani 1 1 d . . . . .
H7 H 0.627112 0.259417 0.596449 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6514(3) 0.2170(3) 0.4090(3) 0.0274(13) Uani 1 1 d . . . . .
O3 O 0.4219(6) 0.4281(6) 0.2817(5) 0.039(3) Uani 0.523(19) 1 d . U P A 2
C6 C 0.6867(3) 0.2207(3) 0.5213(3) 0.0226(12) Uani 1 1 d . . . . .
C5 C 0.7516(3) 0.1888(3) 0.5031(3) 0.0312(13) Uani 1 1 d . . . . .
H5 H 0.785174 0.178195 0.534472 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7672(3) 0.1726(3) 0.4406(3) 0.0355(15) Uani 1 1 d . . . . .
H4 H 0.811391 0.152770 0.429579 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4265(3) 0.2236(4) 0.4455(4) 0.0497(19) Uani 1 1 d . . . . .
H23A H 0.415539 0.277469 0.438728 0.074 Uiso 1 1 calc R U . . .
H23B H 0.384774 0.196759 0.459676 0.074 Uiso 1 1 calc R U . . .
H23C H 0.442915 0.201068 0.406162 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5205(4) 0.1092(4) 0.5139(5) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.554642 0.096328 0.481485 0.085 Uiso 1 1 calc R U . . .
H22B H 0.478687 0.078269 0.507925 0.085 Uiso 1 1 calc R U . . .
H22C H 0.540219 0.098797 0.555438 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7170(3) 0.1860(3) 0.3942(3) 0.0352(14) Uani 1 1 d . . . . .
H3 H 0.727388 0.173999 0.351818 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8032(4) 0.4544(4) 0.4470(4) 0.0485(18) Uani 1 1 d . . . . .
H14A H 0.847533 0.431176 0.433402 0.058 Uiso 1 1 calc R U . . .
H14B H 0.791762 0.497320 0.418624 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7283(3) 0.2872(4) 0.6222(3) 0.0348(14) Uani 1 1 d . . . . .
H8A H 0.773192 0.261171 0.623194 0.052 Uiso 1 1 calc R U . . .
H8B H 0.713956 0.299887 0.665048 0.052 Uiso 1 1 calc R U . . .
H8C H 0.732342 0.334066 0.597428 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5979(4) 0.2260(4) 0.3557(3) 0.0431(16) Uani 1 1 d . . . . .
H10 H 0.559329 0.259096 0.371247 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7307(3) 0.4831(3) 0.5360(3) 0.0342(14) Uani 1 1 d . . . . .
H16A H 0.726270 0.470567 0.581097 0.041 Uiso 1 1 calc R U . . .
H16B H 0.710627 0.534208 0.528528 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7445(3) 0.3953(4) 0.4484(3) 0.0360(14) Uani 1 1 d . . . . .
H13A H 0.721678 0.391371 0.406833 0.043 Uiso 1 1 calc R U . . .
H13B H 0.762432 0.344540 0.460414 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4569(3) 0.2446(4) 0.5857(4) 0.0444(17) Uani 1 1 d . . . . .
H21A H 0.490932 0.237735 0.619387 0.067 Uiso 1 1 calc R U . . .
H21B H 0.416024 0.212987 0.594215 0.067 Uiso 1 1 calc R U . . .
H21C H 0.443004 0.298179 0.583629 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8068(3) 0.4805(4) 0.5153(4) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.828536 0.531393 0.518604 0.065 Uiso 1 1 calc R U . . .
H15B H 0.833511 0.443938 0.541086 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6718(4) 0.1573(4) 0.6286(3) 0.0482(18) Uani 1 1 d . . . . .
H9A H 0.634289 0.125414 0.612158 0.072 Uiso 1 1 calc R U . . .
H9B H 0.663881 0.167278 0.673272 0.072 Uiso 1 1 calc R U . . .
H9C H 0.716252 0.130957 0.623260 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5964(5) 0.6088(4) 0.2837(5) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.597533 0.608071 0.330129 0.085 Uiso 1 1 calc R U . . .
H20B H 0.581830 0.659997 0.269443 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5836(4) 0.5075(5) 0.2093(4) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.555927 0.510057 0.170208 0.070 Uiso 1 1 calc R U . . .
H17B H 0.589152 0.453471 0.221442 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6684(6) 0.5877(8) 0.2562(6) 0.112(5) Uani 1 1 d . . . . .
H19A H 0.695279 0.634167 0.245964 0.134 Uiso 1 1 calc R U . . .
H19B H 0.695333 0.556706 0.286393 0.134 Uiso 1 1 calc R U . . .
C12 C 0.5668(5) 0.1464(5) 0.3385(5) 0.076(3) Uani 1 1 d . . . . .
H12A H 0.604346 0.111979 0.325792 0.115 Uiso 1 1 calc R U . . .
H12B H 0.533857 0.152064 0.303807 0.115 Uiso 1 1 calc R U . . .
H12C H 0.542886 0.125175 0.375117 0.115 Uiso 1 1 calc R U . . .
C11 C 0.6279(5) 0.2624(6) 0.2955(4) 0.074(3) Uani 1 1 d . . . . .
H11A H 0.649761 0.311079 0.305959 0.111 Uiso 1 1 calc R U . . .
H11B H 0.590331 0.270918 0.265271 0.111 Uiso 1 1 calc R U . . .
H11C H 0.662471 0.228148 0.277075 0.111 Uiso 1 1 calc R U . . .
C0 C 0.3326(17) 0.3795(19) 0.2253(15) 0.107(9) Uani 0.523(19) 1 d . U P A 2
H0A H 0.288464 0.391723 0.246907 0.128 Uiso 0.523(19) 1 calc R U P A 2
H0B H 0.321982 0.370771 0.180376 0.128 Uiso 0.523(19) 1 calc R U P A 2
C18 C 0.6536(6) 0.5446(8) 0.2000(6) 0.111(5) Uani 1 1 d . . . . .
H18A H 0.689725 0.505343 0.193177 0.133 Uiso 1 1 calc R U . . .
H18B H 0.652586 0.578633 0.162934 0.133 Uiso 1 1 calc R U . . .
C0AA C 0.3836(10) 0.4498(11) 0.2313(10) 0.073(6) Uani 0.523(19) 1 d . U P A 2
H0AA H 0.412633 0.455893 0.193261 0.088 Uiso 0.523(19) 1 calc R U P A 2
H0AB H 0.358071 0.497769 0.239416 0.088 Uiso 0.523(19) 1 calc R U P A 2
C1AA C 0.3540(13) 0.3281(16) 0.2451(13) 0.077(6) Uani 0.523(19) 1 d . U P A 2
H1AA H 0.352442 0.285841 0.214391 0.093 Uiso 0.523(19) 1 calc R U P A 2
H1AB H 0.328162 0.312766 0.283288 0.093 Uiso 0.523(19) 1 calc R U P A 2
Li1 Li 0.4906(6) 0.4988(7) 0.3231(6) 0.045(3) Uani 1 1 d . . . . .
C9B C 0.4345(11) 0.3505(11) 0.2624(11) 0.076(6) Uani 0.523(19) 1 d . U P A 2
H9BA H 0.453382 0.318943 0.296920 0.092 Uiso 0.523(19) 1 calc R U P A 2
H9BB H 0.465496 0.347512 0.225411 0.092 Uiso 0.523(19) 1 calc R U P A 2
O3A O 0.4421(9) 0.4267(9) 0.2690(8) 0.060(5) Uani 0.477(19) 1 d . U P A 1
C9A C 0.4088(11) 0.3512(12) 0.3040(11) 0.072(6) Uani 0.477(19) 1 d . U P A 1
H9AA H 0.446427 0.316595 0.317661 0.086 Uiso 0.477(19) 1 calc R U P A 1
H9AB H 0.382201 0.367034 0.341579 0.086 Uiso 0.477(19) 1 calc R U P A 1
C2AA C 0.3681(17) 0.3162(19) 0.2647(16) 0.098(10) Uani 0.477(19) 1 d . U P A 1
H2AA H 0.339940 0.276423 0.285562 0.117 Uiso 0.477(19) 1 calc R U P A 1
H2AB H 0.394103 0.293638 0.229217 0.117 Uiso 0.477(19) 1 calc R U P A 1
C3AA C 0.3138(13) 0.3999(14) 0.2394(13) 0.072(6) Uani 0.477(19) 1 d . U P A 1
H3AA H 0.316463 0.409498 0.193636 0.086 Uiso 0.477(19) 1 calc R U P A 1
H3AB H 0.264755 0.395417 0.252709 0.086 Uiso 0.477(19) 1 calc R U P A 1
C4AA C 0.3491(14) 0.4510(15) 0.2729(14) 0.100(9) Uani 0.477(19) 1 d . U P A 1
H4AA H 0.333124 0.450255 0.317124 0.120 Uiso 0.477(19) 1 calc R U P A 1
H4AB H 0.341328 0.502678 0.255808 0.120 Uiso 0.477(19) 1 calc R U P A 1


_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 2.8677(13) 5_666 ?
Dy1 Cl1 2.6617(13) . ?
Dy1 Cl3 2.6368(15) . ?
Dy1 Cl2 2.6224(17) . ?
Dy1 O1 2.370(4) . ?
Dy1 N1 2.242(4) . ?
Cl3 Li1 2.300(12) 5_666 ?
Cl2 Li1 2.331(12) . ?
Si1 N1 1.723(4) . ?
Si1 C23 1.865(7) . ?
Si1 C22 1.880(6) . ?
Si1 C21 1.865(7) . ?
O1 C16 1.462(7) . ?
O1 C13 1.458(7) . ?
O2 C20 1.431(9) . ?
O2 C17 1.436(8) . ?
O2 Li1 1.943(13) . ?
N1 C1 1.424(6) . ?
C1 C2 1.424(8) . ?
C1 C6 1.421(7) . ?
C7 H7 0.9800 . ?
C7 C6 1.512(8) . ?
C7 C8 1.512(8) . ?
C7 C9 1.535(8) . ?
C2 C3 1.383(8) . ?
C2 C10 1.511(9) . ?
O3 C0AA 1.33(2) . ?
O3 Li1 1.976(16) . ?
O3 C9B 1.42(2) . ?
C6 C5 1.396(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.505(9) . ?
C14 C15 1.496(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C12 1.534(10) . ?
C10 C11 1.513(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.500(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.520(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.481(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.416(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0 C0AA 1.55(3) . ?
C0 C1AA 1.06(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C9B 1.61(3) . ?
Li1 O3A 1.910(19) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
O3A C9A 1.62(3) . ?
O3A C4AA 1.81(3) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C2AA 1.27(3) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.84(4) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C4AA 1.31(3) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?

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 Cl1 77.46(4) . 5_666 ?
Cl3 Dy1 Cl1 82.84(5) . 5_666 ?
Cl3 Dy1 Cl1 94.16(5) . . ?
Cl2 Dy1 Cl1 89.96(6) . . ?
Cl2 Dy1 Cl1 82.51(5) . 5_666 ?
Cl2 Dy1 Cl3 163.53(6) . . ?
O1 Dy1 Cl1 159.46(10) . . ?
O1 Dy1 Cl1 82.39(9) . 5_666 ?
O1 Dy1 Cl3 87.19(11) . . ?
O1 Dy1 Cl2 83.46(11) . . ?
N1 Dy1 Cl1 177.38(11) . 5_666 ?
N1 Dy1 Cl1 99.92(11) . . ?
N1 Dy1 Cl3 97.41(13) . . ?
N1 Dy1 Cl2 97.57(13) . . ?
N1 Dy1 O1 100.22(14) . . ?
Dy1 Cl1 Dy1 102.54(4) . 5_666 ?
Li1 Cl3 Dy1 119.6(3) 5_666 . ?
Li1 Cl2 Dy1 119.9(3) . . ?
N1 Si1 C23 112.4(3) . . ?
N1 Si1 C22 112.3(3) . . ?
N1 Si1 C21 110.1(3) . . ?
C23 Si1 C22 107.0(3) . . ?
C23 Si1 C21 107.2(3) . . ?
C21 Si1 C22 107.5(4) . . ?
C16 O1 Dy1 123.8(3) . . ?
C13 O1 Dy1 125.5(3) . . ?
C13 O1 C16 109.6(4) . . ?
C20 O2 C17 109.8(6) . . ?
C20 O2 Li1 115.9(6) . . ?
C17 O2 Li1 121.4(6) . . ?
Si1 N1 Dy1 124.7(2) . . ?
C1 N1 Dy1 115.3(3) . . ?
C1 N1 Si1 120.0(3) . . ?
N1 C1 C2 122.1(5) . . ?
C6 C1 N1 120.0(5) . . ?
C6 C1 C2 117.9(5) . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C9 110.6(5) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C6 112.9(5) . . ?
C8 C7 C9 109.0(5) . . ?
C9 C7 H7 108.1 . . ?
C1 C2 C10 121.9(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C10 118.3(5) . . ?
C0AA O3 Li1 122.0(11) . . ?
C0AA O3 C9B 97.5(14) . . ?
C9B O3 Li1 126.5(11) . . ?
C1 C6 C7 122.6(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 118.1(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H5 119.0 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.2 . . ?
H14A C14 H14B 109.2 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
C15 C14 C13 102.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C10 H10 108.2 . . ?
C2 C10 C12 109.7(6) . . ?
C2 C10 C11 113.9(6) . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 108.6(7) . . ?
O1 C16 H16A 110.8 . . ?
O1 C16 H16B 110.8 . . ?
O1 C16 C15 104.8(5) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
O1 C13 C14 104.4(5) . . ?
O1 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 C16 103.9(6) . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C20 H20A 110.8 . . ?
O2 C20 H20B 110.8 . . ?
O2 C20 C19 104.8(7) . . ?
H20A C20 H20B 108.9 . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
O2 C17 H17A 110.5 . . ?
O2 C17 H17B 110.5 . . ?
O2 C17 C18 106.0(7) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C18 C19 C20 105.1(9) . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H0A C0 H0B 107.8 . . ?
C0AA C0 H0A 109.1 . . ?
C0AA C0 H0B 109.1 . . ?
C1AA C0 H0A 109.1 . . ?
C1AA C0 H0B 109.1 . . ?
C1AA C0 C0AA 113(3) . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
C19 C18 C17 107.0(9) . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
O3 C0AA C0 100.5(18) . . ?
O3 C0AA H0AA 111.7 . . ?
O3 C0AA H0AB 111.7 . . ?
C0 C0AA H0AA 111.7 . . ?
C0 C0AA H0AB 111.7 . . ?
H0AA C0AA H0AB 109.4 . . ?
C0 C1AA H1AA 110.9 . . ?
C0 C1AA H1AB 110.9 . . ?
C0 C1AA C9B 104(3) . . ?
H1AA C1AA H1AB 108.9 . . ?
C9B C1AA H1AA 110.9 . . ?
C9B C1AA H1AB 110.9 . . ?
Cl3 Li1 Cl2 121.6(5) 5_666 . ?
O2 Li1 Cl3 110.4(6) . 5_666 ?
O2 Li1 Cl2 97.0(5) . . ?
O2 Li1 O3 111.0(7) . . ?
O3 Li1 Cl2 112.3(7) . . ?
O3A Li1 Cl3 116.4(7) . 5_666 ?
O3A Li1 Cl2 107.7(7) . . ?
O3A Li1 O2 99.7(8) . . ?
O3 C9B C1AA 97.6(16) . . ?
O3 C9B H9BA 112.3 . . ?
O3 C9B H9BB 112.3 . . ?
C1AA C9B H9BA 112.3 . . ?
C1AA C9B H9BB 112.3 . . ?
H9BA C9B H9BB 109.9 . . ?
C9A O3A Li1 116.2(13) . . ?
C9A O3A C4AA 77.7(15) . . ?
C4AA O3A Li1 106.8(13) . . ?
O3A C9A H9AA 109.9 . . ?
O3A C9A H9AB 109.9 . . ?
H9AA C9A H9AB 108.3 . . ?
C2AA C9A O3A 109(2) . . ?
C2AA C9A H9AA 109.9 . . ?
C2AA C9A H9AB 109.9 . . ?
C9A C2AA H2AA 112.0 . . ?
C9A C2AA H2AB 112.0 . . ?
C9A C2AA C3AA 99(2) . . ?
H2AA C2AA H2AB 109.7 . . ?
C3AA C2AA H2AA 112.0 . . ?
C3AA C2AA H2AB 112.0 . . ?
C2AA C3AA H3AA 112.7 . . ?
C2AA C3AA H3AB 112.7 . . ?
H3AA C3AA H3AB 110.2 . . ?
C4AA C3AA C2AA 95(2) . . ?
C4AA C3AA H3AA 112.7 . . ?
C4AA C3AA H3AB 112.7 . . ?
O3A C4AA H4AA 110.0 . . ?
O3A C4AA H4AB 110.0 . . ?
C3AA C4AA O3A 108(2) . . ?
C3AA C4AA H4AA 110.0 . . ?
C3AA C4AA H4AB 110.0 . . ?
H4AA C4AA H4AB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C16 C15 -175.7(4) . . . . ?
Dy1 O1 C13 C14 151.5(4) . . . . ?
Dy1 N1 C1 C2 -95.4(5) . . . . ?
Dy1 N1 C1 C6 84.7(5) . . . . ?
Si1 N1 C1 C2 86.8(6) . . . . ?
Si1 N1 C1 C6 -93.1(5) . . . . ?
O1 C16 C15 C14 28.5(7) . . . . ?
O2 C20 C19 C18 24.8(13) . . . . ?
O2 C17 C18 C19 19.3(14) . . . . ?
N1 C1 C2 C3 177.2(5) . . . . ?
N1 C1 C2 C10 -4.9(8) . . . . ?
N1 C1 C6 C7 3.9(7) . . . . ?
N1 C1 C6 C5 -177.7(5) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C1 C2 C10 C12 -102.8(7) . . . . ?
C1 C2 C10 C11 135.4(6) . . . . ?
C1 C6 C5 C4 0.0(8) . . . . ?
C7 C6 C5 C4 178.5(5) . . . . ?
C2 C1 C6 C7 -176.0(5) . . . . ?
C2 C1 C6 C5 2.4(7) . . . . ?
C6 C1 C2 C3 -2.9(8) . . . . ?
C6 C1 C2 C10 175.0(5) . . . . ?
C6 C5 C4 C3 -1.9(9) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C23 Si1 N1 Dy1 71.5(4) . . . . ?
C23 Si1 N1 C1 -110.8(5) . . . . ?
C22 Si1 N1 Dy1 -167.7(4) . . . . ?
C22 Si1 N1 C1 9.9(6) . . . . ?
C3 C2 C10 C12 75.1(8) . . . . ?
C3 C2 C10 C11 -46.8(8) . . . . ?
C8 C7 C6 C1 -123.9(6) . . . . ?
C8 C7 C6 C5 57.7(7) . . . . ?
C10 C2 C3 C4 -176.9(6) . . . . ?
C16 O1 C13 C14 -16.7(7) . . . . ?
C13 O1 C16 C15 -7.2(7) . . . . ?
C13 C14 C15 C16 -38.4(7) . . . . ?
C21 Si1 N1 Dy1 -47.9(4) . . . . ?
C21 Si1 N1 C1 129.7(4) . . . . ?
C15 C14 C13 O1 33.9(7) . . . . ?
C9 C7 C6 C1 113.7(6) . . . . ?
C9 C7 C6 C5 -64.7(7) . . . . ?
C20 O2 C17 C18 -3.1(10) . . . . ?
C20 C19 C18 C17 -27.0(15) . . . . ?
C17 O2 C20 C19 -13.0(10) . . . . ?
C0 C1AA C9B O3 36(3) . . . . ?
C0AA O3 C9B C1AA -49.3(19) . . . . ?
C0AA C0 C1AA C9B -8(4) . . . . ?
C1AA C0 C0AA O3 -25(3) . . . . ?
Li1 O2 C20 C19 129.1(8) . . . . ?
Li1 O2 C17 C18 -142.7(9) . . . . ?
Li1 O3 C0AA C0 -172.0(16) . . . . ?
Li1 O3 C9B C1AA 171.0(13) . . . . ?
Li1 O3A C9A C2AA 168.7(19) . . . . ?
Li1 O3A C4AA C3AA -176.3(19) . . . . ?
C9B O3 C0AA C0 45.9(19) . . . . ?
O3A C9A C2AA C3AA -51(2) . . . . ?
C9A O3A C4AA C3AA -62(2) . . . . ?
C9A C2AA C3AA C4AA 3(3) . . . . ?
C2AA C3AA C4AA O3A 39(2) . . . . ?
C4AA O3A C9A C2AA 66(2) . . . . ?

_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.689
