# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1-Dy
_database_code_depnum_ccdc_archive 'CCDC 1964114'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   ldpm116
_manchester_internal_coll_client PE/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 0.5s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   8/4/2019
_manchester_internal_process_user PE
_manchester_internal_process_date 9/4/2019
_manchester_internal_solution_user PE
_manchester_internal_solution_date 9/4/2019
_manchester_internal_refinement_user PE/FO
_manchester_internal_refinement_date 15/4/2019
_manchester_internal_validation_user FO
_manchester_internal_validation_date 15/04/2019
_manchester_internal_archive_date 15/04/2019

_refine_special_details          
;
The perfluoro-tert-butyl group centred at C(42) is disordered over two orientations. 
This was split over two positions and the occupancies of the two were allowed to freely refine, 
converging at a final ratio of 0.48(9):0.52(9). Chemical equivalent C-F distances were constrained 
to be approximately equal and similarity restraints were applied to the isotropic displacement parameters 
of the atoms within aluminate anion. 

A molecule of chlorobenzene is disordered over a special position and so its occupancy 
was locked to 0.5. The C(53)-Cl(2) and C(57)-Cl(2) distances were constrained to be 
approximately equal and restraints (AFIX 66)  were applied to the phenyl ring to aid refinement.
;

_audit_creation_date             2019-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
peter.evans@manchester.ac.uk
david.mills@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        '[Dy(Cp*)2(Et3NAlMe3)][Al(OC(CF3)3)4]'
_chemical_formula_moiety         
'C58 H108 Al2 Dy2 N2, 3(C6 H5 Cl), 2(Al C16 F36 O4)'
_chemical_formula_sum            'C108 H123 Al4 Cl3 Dy2 F72 N2 O8'
_chemical_formula_weight         3484.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 Dy Al2 O4 F26'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8684(3)
_cell_length_b                   30.4814(7)
_cell_length_c                   16.1283(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.720(3)
_cell_angle_gamma                90
_cell_volume                     6756.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15048
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      75.8190
_cell_measurement_theta_min      3.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.035
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -20 0 0.0396
-9 1 1 0.0850
9 -1 1 0.0435
-6 0 -7 0.0480
6 0 7 0.0480
-5 1 9 0.0924
5 -1 -9 0.0684
0 20 0 0.0396

_exptl_crystal_recrystallization_method 
'Crystallised by layering a solution in chlorobenzene with n-hexane'
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0068 -19.9661 0.0496 0.4927 -0.8783 -0.0645
-9.0029 0.9452 0.9938 -0.7248 -0.3914 0.5722
9.0010 -0.9212 0.9978 0.8301 0.4393 -0.4193
-5.9942 -0.1274 -6.9702 -0.8706 -0.4738 -0.2069
5.9942 0.1274 6.9702 0.8706 0.4738 0.2069
-5.0101 1.0700 8.9598 0.0312 0.0043 0.9650
5.0101 -1.0700 -8.9598 -0.0312 -0.0043 -0.9650
-0.0068 19.9661 -0.0496 -0.4927 0.8783 0.0645

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43524
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.046
_diffrn_reflns_theta_min         3.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  94.00   0.50    0.50    --   44.70  60.00 -30.00   58
  2  ω     42.00 133.00   0.50    0.50    --   44.70  40.00 -90.00  182
  3  ω    108.00 133.00   0.50    0.50    --   44.70  10.00 -90.00   50
  4  ω    -45.00 -18.00   0.50    0.50    --   44.70  60.00 -30.00   54
  5  ω    -44.00 134.00   0.50    0.50    --   44.70  60.00  30.00  356
  6  ω     38.00  65.00   0.50    2.00    --  108.20  50.00  90.00   54
  7  ω    149.00 174.00   0.50    2.00    --  108.20  50.00   0.00   50
  8  ω    112.00 197.00   0.50    2.00    --  108.20  50.00 -30.00  170
  9  ω    106.00 133.00   0.50    2.00    --  108.20  50.00  30.00   54
 10  ω     56.00  81.00   0.50    2.00    --  108.20  50.00  30.00   50
 11  ω    140.00 198.00   0.50    2.00    --  108.20  50.00  30.00  116
 12  ω    104.00 131.00   0.50    2.00    --  108.20  50.00   0.00   54
 13  ω    143.00 191.00   0.50    2.00    --  108.20  50.00  90.00   96
 14  ω     37.00 192.00   0.50    2.00    --  108.20   0.00  90.00  310
 15  ω     93.00 138.00   0.50    2.00    --  108.20  50.00  90.00   90
 16  ω     28.00  55.00   0.50    2.00    --  108.20  50.00   0.00   54
 17  ω     21.00 192.00   0.50    2.00    --  108.20  50.00  60.00  342
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0838093000
_diffrn_orient_matrix_UB_12      -0.0245157000
_diffrn_orient_matrix_UB_13      0.0532738000
_diffrn_orient_matrix_UB_21      0.0507032000
_diffrn_orient_matrix_UB_22      0.0440679000
_diffrn_orient_matrix_UB_23      0.0235728000
_diffrn_orient_matrix_UB_31      -0.0547340000
_diffrn_orient_matrix_UB_32      0.0034043000
_diffrn_orient_matrix_UB_33      0.0766931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10581
_reflns_number_total             13559
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (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         1.122
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         13559
_refine_ls_number_restraints     711
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.155
_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)+(0.1267P)²+5.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2188

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-Cl2 \\sim Cl2-C53
 with sigma of 0.02
 F28-C43 \\sim F28A-C43A
 with sigma of 0.02
 F31-C44 \\sim F31A-C44A
 with sigma of 0.02
 F34-C45 \\sim F34A-C45A
 with sigma of 0.02
 C42-C45 \\sim C42-C45A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 F28-C42 \\sim F28A-C42
 with sigma of 0.02
 F31-C42 \\sim F31A-C42
 with sigma of 0.02
 F34-C42 \\sim F34A-C42
 with sigma of 0.02
 F30-C43 \\sim F32-C43A
 with sigma of 0.02
 F30-F28 \\sim F32-F28A
 with sigma of 0.02
 F30-C42 \\sim F32-C42
 with sigma of 0.02
 F30-C43A \\sim F30-C43 \\sim F28-C43 \\sim F28A-C43A \\sim F29-C43 \\sim
F29-C45A \\sim F34A-C45A ~
 F36-C45A \\sim F36-C45 \\sim F34-C45 \\sim F35-C45 \\sim F35-C44A \\sim
F31A-C44A \\sim F33-C44A \\sim F33-
 C44 \\sim F31-C44 \\sim F32-C44 \\sim F32-C43A
 with sigma of 0.02
 F19-C39 \\sim F21-C39 \\sim F20-C39
 with sigma of 0.02
 F22-C40 \\sim F23-C40 \\sim F24-C40
 with sigma of 0.02
 F27-C41 \\sim F25-C41 \\sim F26-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Al2 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim C30 \\sim C34 \\sim C38 \\sim C42
\\sim C31 \\sim C32 \\sim C33 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim C40
\\sim C41 \\sim C43 \\sim C44 \\sim C45 \\sim C43A \\sim C44A \\sim C45A \\sim
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25
\\sim F26 \\sim F27 \\sim F29 \\sim F30 \\sim F28 \\sim F32 \\sim F33 \\sim F31
\\sim F35 \\sim F36 \\sim F34 \\sim F28A \\sim F31A \\sim F34A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C57 \\sim C52 \\sim Cl2 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F28A)=Sof(F31A)=Sof(F34A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=1-FVAR(1)
 Sof(F28)=Sof(F31)=Sof(F34)=Sof(C43)=Sof(C44)=Sof(C45)=FVAR(1)
 Fixed Sof: Cl2(0.5) C57(0.5) H57(0.5) C56(0.5) H56(0.5) C55(0.5) H55(0.5)
 C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C57(H57), C56(H56),
 C55(H55), C54(H54), C53(H53)
5.c Fitted hexagon refined as free rotating group:
 C57(C56,C55,C54,C53,C52)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.79744(2) 0.51469(2) 0.12346(2) 0.04123(13) Uani 1 1 d . . . . .
Al1 Al 0.98918(13) 0.40086(5) 0.02155(11) 0.0397(4) Uani 1 1 d . . . . .
N1 N 1.0571(4) 0.36175(16) 0.1137(3) 0.0455(11) Uani 1 1 d . . . . .
C1 C 0.6854(5) 0.4998(2) -0.0200(5) 0.0566(16) Uani 1 1 d . . . . .
C2 C 0.6483(5) 0.5378(2) 0.0194(6) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.6091(6) 0.5246(3) 0.0891(6) 0.073(2) Uani 1 1 d . . . . .
C4 C 0.6233(6) 0.4790(3) 0.0978(5) 0.065(2) Uani 1 1 d . . . . .
C5 C 0.6693(5) 0.4637(2) 0.0306(5) 0.0562(16) Uani 1 1 d . . . . .
C6 C 0.7216(7) 0.4967(4) -0.1025(6) 0.086(3) Uani 1 1 d . . . . .
H6A H 0.749355 0.524254 -0.115566 0.130 Uiso 1 1 calc GR . . . .
H6B H 0.668516 0.489542 -0.144887 0.130 Uiso 1 1 calc GR . . . .
H6C H 0.770314 0.474160 -0.100283 0.130 Uiso 1 1 calc GR . . . .
C7 C 0.6422(7) 0.5829(3) -0.0177(9) 0.103(4) Uani 1 1 d . . . . .
H7A H 0.682526 0.602529 0.018358 0.154 Uiso 1 1 calc GR . . . .
H7B H 0.575977 0.592915 -0.023531 0.154 Uiso 1 1 calc GR . . . .
H7C H 0.664093 0.582204 -0.071667 0.154 Uiso 1 1 calc GR . . . .
C8 C 0.5466(6) 0.5536(4) 0.1368(8) 0.106(4) Uani 1 1 d . . . . .
H8A H 0.551625 0.543925 0.193871 0.159 Uiso 1 1 calc GR . . . .
H8B H 0.480013 0.551884 0.111449 0.159 Uiso 1 1 calc GR . . . .
H8C H 0.568672 0.583432 0.135325 0.159 Uiso 1 1 calc GR . . . .
C9 C 0.5823(8) 0.4505(4) 0.1615(6) 0.102(4) Uani 1 1 d . . . . .
H9A H 0.632436 0.431493 0.187940 0.153 Uiso 1 1 calc GR . . . .
H9B H 0.529691 0.433200 0.133965 0.153 Uiso 1 1 calc GR . . . .
H9C H 0.558884 0.468783 0.202962 0.153 Uiso 1 1 calc GR . . . .
C10 C 0.6866(6) 0.4161(3) 0.0154(6) 0.074(2) Uani 1 1 d . . . . .
H10A H 0.728972 0.413111 -0.026640 0.112 Uiso 1 1 calc GR . . . .
H10B H 0.625649 0.401919 -0.003227 0.112 Uiso 1 1 calc GR . . . .
H10C H 0.716136 0.402607 0.066398 0.112 Uiso 1 1 calc GR . . . .
C11 C 0.9380(5) 0.5240(2) 0.2496(4) 0.0459(13) Uani 1 1 d . . . . .
C12 C 0.8676(6) 0.4954(2) 0.2784(4) 0.0535(16) Uani 1 1 d . . . . .
C13 C 0.7838(6) 0.5206(3) 0.2843(5) 0.0614(19) Uani 1 1 d . . . . .
C14 C 0.8003(5) 0.5639(2) 0.2583(4) 0.0535(15) Uani 1 1 d . . . . .
C15 C 0.8953(5) 0.56617(19) 0.2384(4) 0.0466(13) Uani 1 1 d . . . . .
C16 C 1.0432(5) 0.5138(2) 0.2436(5) 0.0575(17) Uani 1 1 d . . . . .
H16A H 1.052222 0.482532 0.243429 0.086 Uiso 1 1 calc GR . . . .
H16B H 1.083556 0.526275 0.290646 0.086 Uiso 1 1 calc GR . . . .
H16C H 1.060745 0.525936 0.192776 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.8834(8) 0.4489(3) 0.3062(5) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.844750 0.429800 0.267618 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.864649 0.445394 0.360976 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.950911 0.441481 0.307771 0.119 Uiso 1 1 calc GR . . . .
C18 C 0.7022(8) 0.5058(4) 0.3310(6) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.642071 0.518519 0.305605 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.715394 0.515164 0.388265 0.140 Uiso 1 1 calc GR . . . .
H18C H 0.697323 0.474422 0.328891 0.140 Uiso 1 1 calc GR . . . .
C19 C 0.7364(6) 0.6036(3) 0.2674(6) 0.076(2) Uani 1 1 d . . . . .
H19A H 0.732908 0.621345 0.217844 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.763788 0.620595 0.314972 0.115 Uiso 1 1 calc GR . . . .
H19C H 0.672251 0.594113 0.275085 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.9493(6) 0.6074(2) 0.2230(4) 0.0554(16) Uani 1 1 d . . . . .
H20A H 1.003068 0.600374 0.193637 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.973031 0.620915 0.275524 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.906223 0.627261 0.189938 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.9175(4) 0.44803(18) 0.0757(4) 0.0427(12) Uani 1 1 d . . . . .
H21A H 0.882514 0.466159 0.033166 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.963264 0.465674 0.111144 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.872577 0.434753 0.108524 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.9036(5) 0.3652(2) -0.0576(4) 0.0489(14) Uani 1 1 d . . . . .
H22A H 0.941693 0.344064 -0.083093 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.869943 0.383782 -0.100056 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.857246 0.350283 -0.028567 0.073 Uiso 1 1 calc GR . . . .
C23 C 1.0938(4) 0.43335(18) -0.0281(4) 0.0418(12) Uani 1 1 d . . . . .
H23A H 1.065094 0.449561 -0.076225 0.063 Uiso 1 1 calc GR . . . .
H23B H 1.140078 0.412776 -0.044492 0.063 Uiso 1 1 calc GR . . . .
H23C H 1.126044 0.453238 0.012684 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.9939(5) 0.32326(19) 0.1283(4) 0.0496(14) Uani 1 1 d . . . . .
H24A H 1.029873 0.304072 0.169414 0.060 Uiso 1 1 calc R . . . .
H24B H 0.979853 0.306874 0.076562 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8986(5) 0.3357(2) 0.1585(5) 0.0552(16) Uani 1 1 d . . . . .
H25A H 0.861907 0.354272 0.117825 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.911707 0.350982 0.210806 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.861938 0.309587 0.165954 0.083 Uiso 1 1 calc GR . . . .
C26 C 1.0799(5) 0.3896(2) 0.1908(4) 0.0508(14) Uani 1 1 d . . . . .
H26A H 1.020634 0.404606 0.200204 0.061 Uiso 1 1 calc R . . . .
H26B H 1.126154 0.411908 0.179252 0.061 Uiso 1 1 calc R . . . .
C27 C 1.1203(6) 0.3669(3) 0.2711(5) 0.0623(18) Uani 1 1 d . . . . .
H27A H 1.179466 0.351960 0.263482 0.093 Uiso 1 1 calc GR . . . .
H27B H 1.073721 0.346008 0.285944 0.093 Uiso 1 1 calc GR . . . .
H27C H 1.133533 0.388216 0.314928 0.093 Uiso 1 1 calc GR . . . .
C28 C 1.1517(5) 0.3445(2) 0.0902(5) 0.0586(17) Uani 1 1 d . . . . .
H28A H 1.182364 0.326342 0.135596 0.070 Uiso 1 1 calc R . . . .
H28B H 1.194525 0.369201 0.084645 0.070 Uiso 1 1 calc R . . . .
C29 C 1.1426(6) 0.3178(2) 0.0096(5) 0.0646(19) Uani 1 1 d . . . . .
H29A H 1.108334 0.334705 -0.035276 0.097 Uiso 1 1 calc GR . . . .
H29B H 1.107450 0.291286 0.016714 0.097 Uiso 1 1 calc GR . . . .
H29C H 1.206347 0.310750 -0.003380 0.097 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.14705(16) 0.19476(7) 0.07849(14) 0.0720(5) Uani 1 1 d . . . . .
C46 C 1.1194(6) 0.2142(2) 0.1734(5) 0.0612(18) Uani 1 1 d . . . . .
C47 C 1.0246(6) 0.2133(2) 0.1901(5) 0.0600(18) Uani 1 1 d . . . . .
H47 H 0.975094 0.202100 0.151256 0.072 Uiso 1 1 calc R . . . .
C48 C 1.0047(6) 0.2294(2) 0.2660(5) 0.0615(18) Uani 1 1 d . . . . .
H48 H 0.941074 0.228873 0.278167 0.074 Uiso 1 1 calc R . . . .
C49 C 1.0768(7) 0.2463(3) 0.3237(6) 0.073(2) Uani 1 1 d . . . . .
H49 H 1.061718 0.257023 0.374423 0.088 Uiso 1 1 calc R . . . .
C50 C 1.1717(7) 0.2474(3) 0.3067(6) 0.074(2) Uani 1 1 d . . . . .
H50 H 1.220336 0.259021 0.345857 0.089 Uiso 1 1 calc R . . . .
C51 C 1.1947(6) 0.2311(3) 0.2314(5) 0.067(2) Uani 1 1 d . . . . .
H51 H 1.258529 0.231436 0.219594 0.081 Uiso 1 1 calc R . . . .
Al2 Al 0.59040(12) 0.32249(5) 0.51267(11) 0.0392(3) Uani 1 1 d . U . . .
F1 F 0.9101(3) 0.33336(17) 0.3761(3) 0.0726(12) Uani 1 1 d . U . . .
F2 F 0.9142(3) 0.33205(16) 0.5088(3) 0.0679(11) Uani 1 1 d . U . . .
F3 F 0.8300(3) 0.38063(14) 0.4382(3) 0.0698(12) Uani 1 1 d . U . . .
F4 F 0.7649(3) 0.28141(16) 0.2903(3) 0.0706(12) Uani 1 1 d . U . . .
F5 F 0.7116(3) 0.34738(15) 0.3059(3) 0.0695(11) Uani 1 1 d . U . . .
F6 F 0.6272(3) 0.29176(16) 0.3352(3) 0.0678(11) Uani 1 1 d . U . . .
F7 F 0.8829(3) 0.24999(15) 0.4284(3) 0.0734(12) Uani 1 1 d . U . . .
F8 F 0.7337(3) 0.23156(13) 0.4322(3) 0.0695(12) Uani 1 1 d . U . . .
F9 F 0.8188(3) 0.25861(14) 0.5405(3) 0.0653(11) Uani 1 1 d . U . . .
F10 F 0.3554(4) 0.40122(19) 0.2825(3) 0.0849(15) Uani 1 1 d . U . . .
F11 F 0.3872(4) 0.33247(17) 0.3017(3) 0.0738(12) Uani 1 1 d . U . . .
F12 F 0.5001(4) 0.37724(19) 0.2788(3) 0.0857(15) Uani 1 1 d . U . . .
F13 F 0.4824(4) 0.45482(16) 0.3741(4) 0.0877(15) Uani 1 1 d . U . . .
F14 F 0.6056(3) 0.41336(16) 0.4178(4) 0.0832(15) Uani 1 1 d . U . . .
F15 F 0.5152(4) 0.43751(15) 0.5048(4) 0.0918(16) Uani 1 1 d . U . . .
F16 F 0.3160(4) 0.42559(19) 0.4385(4) 0.0925(17) Uani 1 1 d . U . . .
F17 F 0.3762(4) 0.38158(17) 0.5370(3) 0.0761(13) Uani 1 1 d . U . . .
F18 F 0.2903(3) 0.35559(18) 0.4280(3) 0.0738(12) Uani 1 1 d . U . . .
F19 F 0.3924(3) 0.18841(16) 0.4444(3) 0.0732(12) Uani 1 1 d D U . . .
F20 F 0.5488(5) 0.18381(19) 0.4357(5) 0.115(2) Uani 1 1 d D U . . .
F21 F 0.4643(4) 0.23949(16) 0.3848(3) 0.0730(12) Uani 1 1 d D U . . .
F22 F 0.3550(4) 0.22324(17) 0.5961(3) 0.0805(14) Uani 1 1 d D U . . .
F23 F 0.3497(4) 0.2699(2) 0.4872(5) 0.109(2) Uani 1 1 d D U . . .
F24 F 0.4229(3) 0.28638(16) 0.6138(3) 0.0754(13) Uani 1 1 d D U . . .
F25 F 0.4992(4) 0.16339(14) 0.5932(3) 0.0804(14) Uani 1 1 d D U . . .
F26 F 0.5375(6) 0.2202(2) 0.6738(4) 0.123(3) Uani 1 1 d D U . . .
F27 F 0.6370(4) 0.19428(17) 0.5927(4) 0.0939(17) Uani 1 1 d D U . . .
F29 F 0.8157(3) 0.3599(2) 0.6471(3) 0.0920(15) Uani 1 1 d D U . . .
F30 F 0.7277(4) 0.29237(15) 0.6696(3) 0.0736(12) Uani 1 1 d D U . . .
F32 F 0.6057(5) 0.30284(18) 0.7574(3) 0.0909(15) Uani 1 1 d D U . . .
F33 F 0.5011(3) 0.36567(17) 0.7283(3) 0.0760(12) Uani 1 1 d D U . . .
F35 F 0.5853(4) 0.43166(18) 0.6976(4) 0.0965(16) Uani 1 1 d D U . . .
F36 F 0.7156(4) 0.42194(18) 0.6094(3) 0.0857(14) Uani 1 1 d D U . . .
O1 O 0.7056(3) 0.32493(15) 0.4813(3) 0.0505(10) Uani 1 1 d . U . . .
O2 O 0.4986(3) 0.34455(15) 0.4441(3) 0.0523(10) Uani 1 1 d . U . . .
O3 O 0.5660(3) 0.26763(15) 0.5262(3) 0.0540(10) Uani 1 1 d . U . . .
O4 O 0.5998(3) 0.35308(15) 0.6035(3) 0.0485(9) Uani 1 1 d . U . . .
C30 C 0.7654(5) 0.3086(2) 0.4300(4) 0.0511(13) Uani 1 1 d . U . . .
C31 C 0.8541(5) 0.3395(3) 0.4377(5) 0.0575(15) Uani 1 1 d . U . . .
C32 C 0.7164(6) 0.3074(3) 0.3379(5) 0.0589(16) Uani 1 1 d . U . . .
C33 C 0.8000(6) 0.2614(2) 0.4570(5) 0.0613(17) Uani 1 1 d . U . . .
C34 C 0.4500(5) 0.3807(2) 0.4124(5) 0.0565(14) Uani 1 1 d . U . . .
C35 C 0.4207(6) 0.3726(3) 0.3160(5) 0.0680(18) Uani 1 1 d . U . . .
C36 C 0.5130(7) 0.4224(3) 0.4257(6) 0.074(2) Uani 1 1 d . U . . .
C37 C 0.3571(6) 0.3862(3) 0.4538(5) 0.0645(17) Uani 1 1 d . U . . .
C38 C 0.4993(5) 0.2359(2) 0.5324(5) 0.0575(15) Uani 1 1 d . U . . .
C39 C 0.4734(6) 0.2122(3) 0.4476(6) 0.081(2) Uani 1 1 d D U . . .
C40 C 0.4047(7) 0.2539(3) 0.5585(6) 0.085(2) Uani 1 1 d D U . . .
C41 C 0.5441(7) 0.2020(3) 0.5944(7) 0.092(3) Uani 1 1 d D U . . .
C42 C 0.6526(5) 0.3622(2) 0.6775(4) 0.0575(14) Uani 1 1 d D U . . .
F28 F 0.7882(11) 0.3351(6) 0.7748(8) 0.088(4) Uani 0.484(9) 1 d D U P A 1
F31 F 0.6249(13) 0.3676(5) 0.8213(7) 0.085(4) Uani 0.484(9) 1 d D U P A 1
F34 F 0.7425(10) 0.4216(5) 0.7498(9) 0.088(4) Uani 0.484(9) 1 d D U P A 1
C43 C 0.7512(10) 0.3362(4) 0.6908(8) 0.074(2) Uani 0.484(9) 1 d D U P A 1
C44 C 0.5926(9) 0.3486(4) 0.7460(8) 0.072(2) Uani 0.484(9) 1 d D U P A 1
C45 C 0.6739(9) 0.4130(5) 0.6818(8) 0.075(2) Uani 0.484(9) 1 d D U P A 1
F28A F 0.7603(8) 0.3252(4) 0.7867(7) 0.063(3) Uani 0.516(9) 1 d D U P A 2
F31A F 0.6252(10) 0.3885(4) 0.8116(5) 0.066(3) Uani 0.516(9) 1 d D U P A 2
F34A F 0.7792(8) 0.4122(4) 0.7359(8) 0.070(3) Uani 0.516(9) 1 d D U P A 2
C43A C 0.6859(8) 0.3193(4) 0.7237(7) 0.069(2) Uani 0.516(9) 1 d D U P A 2
C44A C 0.5875(9) 0.3882(4) 0.7279(7) 0.070(2) Uani 0.516(9) 1 d D U P A 2
C45A C 0.7448(9) 0.3894(4) 0.6659(7) 0.074(2) Uani 0.516(9) 1 d D U P A 2
Cl2 Cl 0.9127(4) 0.5767(2) 0.4762(4) 0.0961(15) Uani 0.5 1 d D U P B -1
C57 C 0.9345(9) 0.4917(4) 0.5259(9) 0.089(4) Uani 0.5 1 d D U P B -1
H57 H 0.872365 0.493121 0.541449 0.106 Uiso 0.5 1 calc R . P B -1
C56 C 0.9881(13) 0.4531(4) 0.5380(9) 0.106(5) Uani 0.5 1 d G U P B -1
H56 H 0.961791 0.428774 0.561604 0.127 Uiso 0.5 1 calc R . P B -1
C55 C 1.0809(13) 0.4509(5) 0.5148(10) 0.110(5) Uani 0.5 1 d G U P B -1
H55 H 1.116779 0.425124 0.522910 0.132 Uiso 0.5 1 calc R . P B -1
C54 C 1.1202(9) 0.4873(6) 0.4796(10) 0.105(5) Uani 0.5 1 d G U P B -1
H54 H 1.182342 0.485820 0.464059 0.126 Uiso 0.5 1 calc R . P B -1
C53 C 1.0666(9) 0.5258(5) 0.4675(9) 0.092(4) Uani 0.5 1 d DG U P B -1
H53 H 1.092919 0.550166 0.443903 0.110 Uiso 0.5 1 calc R . P B -1
C52 C 0.9738(8) 0.5280(4) 0.4907(9) 0.083(4) Uani 0.5 1 d G U P B -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 C1 2.647(8) . ?
Dy1 C2 2.580(8) . ?
Dy1 C3 2.614(8) . ?
Dy1 C4 2.630(7) . ?
Dy1 C5 2.665(7) . ?
Dy1 C11 2.636(7) . ?
Dy1 C12 2.623(7) . ?
Dy1 C13 2.632(7) . ?
Dy1 C14 2.637(6) . ?
Dy1 C15 2.658(6) . ?
Al1 N1 2.035(5) . ?
Al1 C21 2.012(6) . ?
Al1 C22 1.952(6) . ?
Al1 C23 2.009(6) . ?
N1 C24 1.502(8) . ?
N1 C26 1.504(8) . ?
N1 C28 1.508(8) . ?
C1 C2 1.447(11) . ?
C1 C5 1.406(10) . ?
C1 C6 1.487(11) . ?
C2 C3 1.374(13) . ?
C2 C7 1.498(12) . ?
C3 C4 1.407(12) . ?
C3 C8 1.518(12) . ?
C4 C5 1.408(11) . ?
C4 C9 1.513(12) . ?
C5 C10 1.497(10) . ?
C11 C12 1.432(9) . ?
C11 C15 1.416(9) . ?
C11 C16 1.508(10) . ?
C12 C13 1.406(11) . ?
C12 C17 1.496(10) . ?
C13 C14 1.411(10) . ?
C13 C18 1.510(11) . ?
C14 C15 1.399(9) . ?
C14 C19 1.521(10) . ?
C15 C20 1.500(8) . ?
C24 C25 1.516(10) . ?
C26 C27 1.509(9) . ?
C28 C29 1.524(11) . ?
Cl1 C46 1.732(8) . ?
C46 C47 1.378(10) . ?
C46 C51 1.403(12) . ?
C47 C48 1.380(11) . ?
C48 C49 1.372(13) . ?
C49 C50 1.380(13) . ?
C50 C51 1.389(12) . ?
Al2 O1 1.741(5) . ?
Al2 O2 1.709(5) . ?
Al2 O3 1.725(5) . ?
Al2 O4 1.727(5) . ?
F1 C31 1.355(8) . ?
F2 C31 1.343(9) . ?
F3 C31 1.298(9) . ?
F4 C32 1.344(8) . ?
F5 C32 1.322(9) . ?
F6 C32 1.322(9) . ?
F7 C33 1.341(8) . ?
F8 C33 1.317(9) . ?
F9 C33 1.340(9) . ?
F10 C35 1.319(10) . ?
F11 C35 1.319(10) . ?
F12 C35 1.331(9) . ?
F13 C36 1.325(10) . ?
F14 C36 1.336(10) . ?
F15 C36 1.354(11) . ?
F16 C37 1.338(9) . ?
F17 C37 1.340(9) . ?
F18 C37 1.341(10) . ?
F19 C39 1.333(8) . ?
F20 C39 1.391(9) . ?
F21 C39 1.303(9) . ?
F22 C40 1.352(8) . ?
F23 C40 1.380(10) . ?
F24 C40 1.334(9) . ?
F25 C41 1.329(9) . ?
F26 C41 1.410(10) . ?
F27 C41 1.314(10) . ?
F29 C43 1.412(11) . ?
F29 C45A 1.395(11) . ?
F30 C43 1.406(11) . ?
F30 C43A 1.381(11) . ?
F32 C44 1.414(11) . ?
F32 C43A 1.397(11) . ?
F33 C44 1.366(11) . ?
F33 C44A 1.382(11) . ?
F35 C45 1.408(11) . ?
F35 C44A 1.410(11) . ?
F36 C45 1.398(11) . ?
F36 C45A 1.371(11) . ?
O1 C30 1.343(7) . ?
O2 C34 1.354(8) . ?
O3 C38 1.352(7) . ?
O4 C42 1.342(8) . ?
C30 C31 1.541(10) . ?
C30 C32 1.549(10) . ?
C30 C33 1.558(10) . ?
C34 C35 1.572(11) . ?
C34 C36 1.542(11) . ?
C34 C37 1.538(10) . ?
C38 C39 1.545(12) . ?
C38 C40 1.532(12) . ?
C38 C41 1.513(13) . ?
C42 C43 1.569(16) . ?
C42 C44 1.526(14) . ?
C42 C45 1.577(15) . ?
C42 C43A 1.542(15) . ?
C42 C44A 1.517(13) . ?
C42 C45A 1.557(14) . ?
F28 C43 1.383(12) . ?
F31 C44 1.367(12) . ?
F34 C45 1.378(12) . ?
F28A C43A 1.359(11) . ?
F31A C44A 1.382(12) . ?
F34A C45A 1.357(12) . ?
Cl2 C52 1.708(13) . ?
C57 C56 1.3900 . ?
C57 C52 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 1.3900 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?

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
C1 Dy1 C5 30.7(2) . . ?
C1 Dy1 C15 153.6(2) . . ?
C2 Dy1 C1 32.1(2) . . ?
C2 Dy1 C3 30.7(3) . . ?
C2 Dy1 C4 51.1(3) . . ?
C2 Dy1 C5 51.5(2) . . ?
C2 Dy1 C11 156.6(2) . . ?
C2 Dy1 C12 147.5(3) . . ?
C2 Dy1 C13 117.7(3) . . ?
C2 Dy1 C14 107.7(3) . . ?
C2 Dy1 C15 125.6(2) . . ?
C3 Dy1 C1 51.8(3) . . ?
C3 Dy1 C4 31.1(3) . . ?
C3 Dy1 C5 51.4(2) . . ?
C3 Dy1 C11 139.9(2) . . ?
C3 Dy1 C12 117.4(3) . . ?
C3 Dy1 C13 89.9(3) . . ?
C3 Dy1 C14 90.8(2) . . ?
C3 Dy1 C15 118.8(2) . . ?
C4 Dy1 C1 51.1(2) . . ?
C4 Dy1 C5 30.8(2) . . ?
C4 Dy1 C11 137.2(2) . . ?
C4 Dy1 C13 89.9(2) . . ?
C4 Dy1 C14 106.1(2) . . ?
C4 Dy1 C15 136.5(2) . . ?
C11 Dy1 C1 168.2(2) . . ?
C11 Dy1 C5 149.8(2) . . ?
C11 Dy1 C14 51.3(2) . . ?
C11 Dy1 C15 31.04(19) . . ?
C12 Dy1 C1 153.3(2) . . ?
C12 Dy1 C4 105.8(2) . . ?
C12 Dy1 C5 122.6(2) . . ?
C12 Dy1 C11 31.6(2) . . ?
C12 Dy1 C13 31.0(3) . . ?
C12 Dy1 C14 51.6(2) . . ?
C12 Dy1 C15 51.59(19) . . ?
C13 Dy1 C1 139.6(2) . . ?
C13 Dy1 C5 117.6(2) . . ?
C13 Dy1 C11 51.4(2) . . ?
C13 Dy1 C14 31.1(2) . . ?
C13 Dy1 C15 50.9(2) . . ?
C14 Dy1 C1 139.5(2) . . ?
C14 Dy1 C5 136.9(2) . . ?
C14 Dy1 C15 30.63(19) . . ?
C15 Dy1 C5 167.3(2) . . ?
C21 Al1 N1 108.0(2) . . ?
C22 Al1 N1 109.4(3) . . ?
C22 Al1 C21 112.9(3) . . ?
C22 Al1 C23 114.9(3) . . ?
C23 Al1 N1 106.9(2) . . ?
C23 Al1 C21 104.2(2) . . ?
C24 N1 Al1 110.5(4) . . ?
C24 N1 C26 111.9(5) . . ?
C24 N1 C28 108.2(5) . . ?
C26 N1 Al1 107.4(4) . . ?
C26 N1 C28 108.2(5) . . ?
C28 N1 Al1 110.7(4) . . ?
C2 C1 Dy1 71.4(5) . . ?
C2 C1 C6 128.8(8) . . ?
C5 C1 Dy1 75.4(4) . . ?
C5 C1 C2 106.2(7) . . ?
C5 C1 C6 124.6(8) . . ?
C6 C1 Dy1 124.3(5) . . ?
C1 C2 Dy1 76.5(4) . . ?
C1 C2 C7 124.3(10) . . ?
C3 C2 Dy1 76.0(5) . . ?
C3 C2 C1 109.2(7) . . ?
C3 C2 C7 126.0(9) . . ?
C7 C2 Dy1 120.5(6) . . ?
C2 C3 Dy1 73.3(5) . . ?
C2 C3 C4 107.7(7) . . ?
C2 C3 C8 124.1(10) . . ?
C4 C3 Dy1 75.1(5) . . ?
C4 C3 C8 127.4(10) . . ?
C8 C3 Dy1 125.6(6) . . ?
C3 C4 Dy1 73.8(4) . . ?
C3 C4 C5 108.9(7) . . ?
C3 C4 C9 125.0(9) . . ?
C5 C4 Dy1 76.0(4) . . ?
C5 C4 C9 125.5(9) . . ?
C9 C4 Dy1 123.4(6) . . ?
C1 C5 Dy1 73.9(4) . . ?
C1 C5 C4 108.0(7) . . ?
C1 C5 C10 128.5(8) . . ?
C4 C5 Dy1 73.2(4) . . ?
C4 C5 C10 123.2(7) . . ?
C10 C5 Dy1 123.3(5) . . ?
C12 C11 Dy1 73.7(4) . . ?
C12 C11 C16 127.0(6) . . ?
C15 C11 Dy1 75.3(4) . . ?
C15 C11 C12 107.6(6) . . ?
C15 C11 C16 124.8(6) . . ?
C16 C11 Dy1 123.3(4) . . ?
C11 C12 Dy1 74.7(4) . . ?
C11 C12 C17 126.6(8) . . ?
C13 C12 Dy1 74.8(4) . . ?
C13 C12 C11 107.2(6) . . ?
C13 C12 C17 125.9(7) . . ?
C17 C12 Dy1 121.2(5) . . ?
C12 C13 Dy1 74.2(4) . . ?
C12 C13 C14 108.8(6) . . ?
C12 C13 C18 123.5(8) . . ?
C14 C13 Dy1 74.7(4) . . ?
C14 C13 C18 126.0(8) . . ?
C18 C13 Dy1 129.0(6) . . ?
C13 C14 Dy1 74.2(4) . . ?
C13 C14 C19 126.7(7) . . ?
C15 C14 Dy1 75.5(4) . . ?
C15 C14 C13 108.1(6) . . ?
C15 C14 C19 124.1(7) . . ?
C19 C14 Dy1 126.0(5) . . ?
C11 C15 Dy1 73.7(4) . . ?
C11 C15 C20 124.9(6) . . ?
C14 C15 Dy1 73.9(4) . . ?
C14 C15 C11 108.4(6) . . ?
C14 C15 C20 125.9(6) . . ?
C20 C15 Dy1 126.8(4) . . ?
Al1 C23 Dy1 166.6(3) . 3_765 ?
N1 C24 C25 114.1(5) . . ?
N1 C26 C27 117.6(6) . . ?
N1 C28 C29 115.2(6) . . ?
C47 C46 Cl1 119.8(7) . . ?
C47 C46 C51 121.4(8) . . ?
C51 C46 Cl1 118.7(6) . . ?
C46 C47 C48 118.4(8) . . ?
C49 C48 C47 121.5(8) . . ?
C48 C49 C50 120.1(8) . . ?
C49 C50 C51 120.2(9) . . ?
C50 C51 C46 118.4(8) . . ?
O2 Al2 O1 115.4(2) . . ?
O2 Al2 O3 108.8(2) . . ?
O2 Al2 O4 107.6(2) . . ?
O3 Al2 O1 106.3(2) . . ?
O3 Al2 O4 114.2(2) . . ?
O4 Al2 O1 104.8(2) . . ?
C30 O1 Al2 146.0(5) . . ?
C34 O2 Al2 148.7(5) . . ?
C38 O3 Al2 148.3(5) . . ?
C42 O4 Al2 146.7(4) . . ?
O1 C30 C31 106.0(6) . . ?
O1 C30 C32 111.9(6) . . ?
O1 C30 C33 111.3(5) . . ?
C31 C30 C32 109.5(5) . . ?
C31 C30 C33 109.2(6) . . ?
C32 C30 C33 109.0(6) . . ?
F1 C31 C30 112.8(6) . . ?
F2 C31 F1 104.5(6) . . ?
F2 C31 C30 111.3(6) . . ?
F3 C31 F1 108.2(6) . . ?
F3 C31 F2 106.8(6) . . ?
F3 C31 C30 112.8(6) . . ?
F4 C32 C30 112.0(6) . . ?
F5 C32 F4 108.8(6) . . ?
F5 C32 C30 110.2(6) . . ?
F6 C32 F4 107.9(6) . . ?
F6 C32 F5 108.7(6) . . ?
F6 C32 C30 109.1(5) . . ?
F7 C33 C30 112.9(6) . . ?
F8 C33 F7 108.1(6) . . ?
F8 C33 F9 107.1(6) . . ?
F8 C33 C30 112.1(7) . . ?
F9 C33 F7 105.6(7) . . ?
F9 C33 C30 110.5(6) . . ?
O2 C34 C35 107.2(6) . . ?
O2 C34 C36 111.9(6) . . ?
O2 C34 C37 109.2(6) . . ?
C36 C34 C35 109.4(6) . . ?
C37 C34 C35 109.1(6) . . ?
C37 C34 C36 110.0(7) . . ?
F10 C35 F12 108.0(6) . . ?
F10 C35 C34 112.0(7) . . ?
F11 C35 F10 109.6(7) . . ?
F11 C35 F12 108.2(7) . . ?
F11 C35 C34 110.9(6) . . ?
F12 C35 C34 108.0(7) . . ?
F13 C36 F14 108.9(7) . . ?
F13 C36 F15 107.6(7) . . ?
F13 C36 C34 113.6(8) . . ?
F14 C36 F15 105.1(8) . . ?
F14 C36 C34 110.6(7) . . ?
F15 C36 C34 110.6(7) . . ?
F16 C37 F17 107.5(7) . . ?
F16 C37 F18 107.9(6) . . ?
F16 C37 C34 112.3(6) . . ?
F17 C37 F18 105.8(6) . . ?
F17 C37 C34 111.1(6) . . ?
F18 C37 C34 111.9(7) . . ?
O3 C38 C39 110.4(6) . . ?
O3 C38 C40 112.6(6) . . ?
O3 C38 C41 108.3(6) . . ?
C40 C38 C39 107.7(7) . . ?
C41 C38 C39 107.0(6) . . ?
C41 C38 C40 110.7(7) . . ?
F19 C39 F20 107.5(7) . . ?
F19 C39 C38 112.5(7) . . ?
F20 C39 C38 108.9(7) . . ?
F21 C39 F19 108.9(7) . . ?
F21 C39 F20 106.6(7) . . ?
F21 C39 C38 112.2(7) . . ?
F22 C40 F23 111.1(7) . . ?
F22 C40 C38 112.5(7) . . ?
F23 C40 C38 107.2(7) . . ?
F24 C40 F22 105.9(7) . . ?
F24 C40 F23 109.1(8) . . ?
F24 C40 C38 110.9(7) . . ?
F25 C41 F26 106.0(7) . . ?
F25 C41 C38 116.4(8) . . ?
F26 C41 C38 105.0(7) . . ?
F27 C41 F25 107.5(8) . . ?
F27 C41 F26 105.8(8) . . ?
F27 C41 C38 115.1(7) . . ?
O4 C42 C43 112.2(6) . . ?
O4 C42 C44 107.6(7) . . ?
O4 C42 C45 108.5(7) . . ?
O4 C42 C43A 110.3(6) . . ?
O4 C42 C44A 106.9(7) . . ?
O4 C42 C45A 111.2(7) . . ?
C43 C42 C45 109.6(7) . . ?
C44 C42 C43 108.3(8) . . ?
C44 C42 C45 110.6(7) . . ?
C43A C42 C45A 108.2(7) . . ?
C44A C42 C43A 110.2(7) . . ?
C44A C42 C45A 110.0(7) . . ?
F29 C43 C42 105.8(9) . . ?
F30 C43 F29 120.5(10) . . ?
F30 C43 C42 106.1(8) . . ?
F28 C43 F29 109.0(12) . . ?
F28 C43 F30 105.0(11) . . ?
F28 C43 C42 110.4(10) . . ?
F32 C44 C42 106.8(8) . . ?
F33 C44 F32 120.2(10) . . ?
F33 C44 C42 109.0(9) . . ?
F33 C44 F31 102.0(11) . . ?
F31 C44 F32 106.4(11) . . ?
F31 C44 C42 112.4(11) . . ?
F35 C45 C42 104.0(8) . . ?
F36 C45 F35 122.8(11) . . ?
F36 C45 C42 104.6(8) . . ?
F34 C45 F35 107.7(11) . . ?
F34 C45 F36 108.0(11) . . ?
F34 C45 C42 109.1(11) . . ?
F30 C43A F32 117.1(9) . . ?
F30 C43A C42 108.8(8) . . ?
F32 C43A C42 106.9(8) . . ?
F28A C43A F30 102.1(11) . . ?
F28A C43A F32 108.7(10) . . ?
F28A C43A C42 113.4(10) . . ?
F33 C44A F35 119.3(10) . . ?
F33 C44A C42 108.7(8) . . ?
F35 C44A C42 107.0(8) . . ?
F31A C44A F33 102.3(9) . . ?
F31A C44A F35 108.8(9) . . ?
F31A C44A C42 110.6(10) . . ?
F29 C45A C42 107.3(8) . . ?
F36 C45A F29 118.4(10) . . ?
F36 C45A C42 107.0(8) . . ?
F34A C45A F29 109.3(10) . . ?
F34A C45A F36 102.9(10) . . ?
F34A C45A C42 112.0(9) . . ?
C56 C57 C52 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C55 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C53 C52 120.0 . . ?
C57 C52 Cl2 122.3(6) . . ?
C53 C52 Cl2 117.7(6) . . ?
C53 C52 C57 120.0 . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin oil on micromount'
_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 3.316
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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_YCpMe5_Me2Li
_database_code_depnum_ccdc_archive 'CCDC 1964119'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm592
_manchester_internal_coll_client PE
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 12.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   PE
_manchester_internal_coll_date   8/5/2019
_manchester_internal_process_user PE
_manchester_internal_process_date 9/5/2019
_manchester_internal_solution_user PE
_manchester_internal_solution_date 6/8/2019
_manchester_internal_refinement_user PE/FO
_manchester_internal_refinement_date 25/10/2019
_manchester_internal_validation_user FO
_manchester_internal_validation_date 25/10/2019
_manchester_internal_archive_date 25/10/2019

_refine_special_details          
;
Each of the pentamethylcyclopentadienyl groups were disordered 
over two positions. These were split over two positions and the 
occupancies of the two were allowed to refine competitively, 
converging at a final ratio of 0.57(5):0.43(5). Chemically 
equivalent C-C distances were restrained to be approximately
 equal and similarity restraints were applied to the isotropic
 displacement parameters of the atoms in these groups.

C(24) is disordered over two positions, which were competitively 
refined and converged at a final ratio of 0.83(22):0.17(22). 
Bond distance constraints and similarity restraints were applied 
to the isotropic displacement parameters of the atoms in the 
THF molecule to aid refinement.
;

# start Validation Reply Form
_vrf_PLAT341_YCpMe5_Me2Li        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.017 Ang.  
RESPONSE: This is due to poor quality data that may be attributed to the 
moisture senstive nature of the crystal
;
# end Validation Reply Form

_audit_creation_date             2019-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
peter.evans@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        '[Y(Cp*)2(Me)2Li(THF)]'
_chemical_formula_moiety         'C6 H14 Li O Y, 2(C10 H15)'
_chemical_formula_sum            'C26 H44 Li O Y'
_chemical_formula_weight         468.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H44LiOY
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'
Li Li -0.0003 0.0001 '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'
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      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                   9.2530(13)
_cell_length_b                   15.4572(12)
_cell_length_c                   18.3771(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.016(10)
_cell_angle_gamma                90
_cell_volume                     2621.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      19.3710
_cell_measurement_theta_min      3.2810
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 2 0 0.0545
-13 -2 0 0.0265
0 -15 19 0.0792
0 15 -19 0.0792
1 -22 -4 0.0572
-1 22 4 0.0572
-2 4 25 0.0729
2 -4 -25 0.0729
11 -6 10 0.0487

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.0029 1.9997 0.0002 0.5723 -0.8224 0.0517
-13.0029 -1.9997 -0.0002 -0.5723 0.8224 -0.0517
-0.0051 -14.9878 19.0212 0.0415 -0.0189 -1.0065
0.0051 14.9878 -19.0212 -0.0415 0.0189 1.0065
0.9855 -21.9830 -4.0049 0.7021 0.4887 -0.5605
-0.9855 21.9830 4.0049 -0.7021 -0.4887 0.5605
-1.9922 3.9974 25.0283 -0.6669 -0.4189 -0.5948
1.9922 -3.9974 -25.0283 0.6669 0.4189 0.5948
10.9999 -5.9940 10.0113 0.5008 -0.7102 -0.4798

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1413
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.738
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_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    -97.00 -70.00   1.00   12.50    --  -18.77-178.00  60.00   27
  2  ω    -17.00  23.00   1.00   12.50    --  -18.77 -99.00-120.00   40
  3  ω    -18.00  25.00   1.00   12.50    --  -18.77 -99.00-180.00   43
  4  ω    -20.00  15.00   1.00   12.50    --  -18.77 -99.00  60.00   35
  5  ω     40.00  72.00   1.00   12.50    --   20.02-178.00 -30.00   32
  6  ω     -7.00  93.00   1.00   12.50    --   20.02  38.00  90.00  100
  7  ω    -41.00  45.00   1.00   12.50    --   20.02 -38.00 120.00   86
  8  ω    -48.00  45.00   1.00   12.50    --   20.02 -38.00 -90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0480730000
_diffrn_orient_matrix_UB_12      -0.0263954000
_diffrn_orient_matrix_UB_13      -0.0186019000
_diffrn_orient_matrix_UB_21      -0.0599185000
_diffrn_orient_matrix_UB_22      -0.0216268000
_diffrn_orient_matrix_UB_23      -0.0180533000
_diffrn_orient_matrix_UB_31      -0.0007463000
_diffrn_orient_matrix_UB_32      0.0306964000
_diffrn_orient_matrix_UB_33      -0.0287282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2680
_reflns_number_total             4797
_reflns_odcompleteness_completeness 99.82
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     1092
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      0.993
_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)+(0.0336P)²+16.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2121

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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
 C24-C25 = C24A-C25
 1.54 with sigma of 0.02
 C24-C23 = C24A-C23
 1.5 with sigma of 0.02
 C2-C3 \\sim C2A-C3A \\sim C4-C3 \\sim C3A-C4A \\sim C4-C5 \\sim C5-C1 \\sim
C5A-C1A \\sim C5A-C4A \\sim C2-C1
 \\sim C2A-C1A \\sim C13-C14 \\sim C13A-C14A \\sim C14-C15 \\sim C15A-C14A
\\sim C15A-C11A \\sim C11-C15 ~
 C11A-C12A \\sim C12-C11 \\sim C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C18A-C13A \\sim C18-C13 \\sim C17A-C12A \\sim C17-C12 \\sim C11A-C16A \\sim
C16-C11 \\sim C20A-C15A ~
 C20-C15 \\sim C19A-C14A \\sim C19-C14 \\sim C10-C5 \\sim C9A-C4A \\sim
C10A-C5A \\sim C6-C1 \\sim C6A-C1A
 \\sim C7A-C2A \\sim C7-C2 \\sim C8-C3 \\sim C8A-C3A \\sim C9-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O1 \\sim C23 \\sim C25 \\sim C26 \\sim C24 \\sim C24A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A
\\sim C17A \\sim C18A \\sim C19A \\sim C20A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=
 Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(H25C)=Sof(H25D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(H25A)=Sof(H25B)=Sof(C24)=Sof(H24A)=Sof(H24B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,
 H26B), C24(H24A,H24B), C24A(H24C,H24D)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26885(11) 0.70983(5) 0.60452(4) 0.0385(3) Uani 1 1 d . . . . .
O1 O 0.6800(9) 0.6043(4) 0.7405(4) 0.071(2) Uani 1 1 d . U . . .
C21 C 0.4246(14) 0.5785(6) 0.5939(5) 0.072(4) Uani 1 1 d . . . . .
H21A H 0.518359 0.595644 0.579798 0.108 Uiso 1 1 calc R U . . .
H21B H 0.380287 0.540247 0.557708 0.108 Uiso 1 1 calc R U . . .
H21C H 0.434769 0.549319 0.640065 0.108 Uiso 1 1 calc R U . . .
C22 C 0.4609(12) 0.7810(6) 0.6863(5) 0.061(3) Uani 1 1 d . . . . .
H22A H 0.468426 0.752028 0.732674 0.092 Uiso 1 1 calc R U . . .
H22B H 0.435866 0.840530 0.693206 0.092 Uiso 1 1 calc R U . . .
H22C H 0.551988 0.777598 0.664536 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7150(15) 0.5138(7) 0.7443(6) 0.087(3) Uani 1 1 d D U . . .
H23A H 0.782256 0.498711 0.708207 0.104 Uiso 0.83(2) 1 calc R U P A 1
H23B H 0.628300 0.478839 0.736105 0.104 Uiso 0.83(2) 1 calc R U P A 1
H23C H 0.713539 0.489251 0.695717 0.104 Uiso 0.17(2) 1 calc R U P A 2
H23D H 0.645232 0.482988 0.771681 0.104 Uiso 0.17(2) 1 calc R U P A 2
C25 C 0.8655(15) 0.5834(7) 0.8350(6) 0.082(3) Uani 1 1 d D U . . .
H25A H 0.883698 0.594449 0.886798 0.099 Uiso 0.83(2) 1 calc R U P A 1
H25B H 0.956939 0.582939 0.812197 0.099 Uiso 0.83(2) 1 calc R U P A 1
H25C H 0.833421 0.565386 0.881793 0.099 Uiso 0.17(2) 1 calc R U P A 2
H25D H 0.962197 0.607521 0.842536 0.099 Uiso 0.17(2) 1 calc R U P A 2
C26 C 0.7629(14) 0.6490(7) 0.7999(6) 0.074(3) Uani 1 1 d . U . . .
H26A H 0.698710 0.670993 0.835090 0.088 Uiso 1 1 calc R U . . .
H26B H 0.816245 0.697096 0.781056 0.088 Uiso 1 1 calc R U . . .
Li1 Li 0.544(3) 0.6535(13) 0.6750(11) 0.092(8) Uani 1 1 d . . . . .
C24 C 0.784(2) 0.4999(8) 0.8214(9) 0.088(4) Uani 0.83(2) 1 d D U P A 1
H24A H 0.711180 0.491739 0.856275 0.106 Uiso 0.83(2) 1 calc R U P A 1
H24B H 0.849077 0.450585 0.823521 0.106 Uiso 0.83(2) 1 calc R U P A 1
C24A C 0.865(5) 0.507(4) 0.782(4) 0.087(4) Uani 0.17(2) 1 d D U P A 2
H24C H 0.939466 0.512387 0.747957 0.104 Uiso 0.17(2) 1 calc R U P A 2
H24D H 0.877660 0.452089 0.808073 0.104 Uiso 0.17(2) 1 calc R U P A 2
C1 C 0.282(2) 0.8499(10) 0.5174(12) 0.052(3) Uani 0.574(6) 1 d D U P B 1
C2 C 0.4060(18) 0.8015(13) 0.5008(11) 0.056(3) Uani 0.574(6) 1 d D U P B 1
C3 C 0.362(2) 0.7240(11) 0.4656(10) 0.059(3) Uani 0.574(6) 1 d D U P B 1
C4 C 0.210(2) 0.7251(11) 0.4581(11) 0.054(3) Uani 0.574(6) 1 d D U P B 1
C5 C 0.1604(17) 0.8028(12) 0.4878(10) 0.053(3) Uani 0.574(6) 1 d D U P B 1
C6 C 0.289(3) 0.9394(9) 0.5513(9) 0.061(4) Uani 0.574(6) 1 d D U P B 1
H6A H 0.291655 0.982180 0.513565 0.092 Uiso 0.574(6) 1 calc R U P B 1
H6B H 0.374933 0.944073 0.583585 0.092 Uiso 0.574(6) 1 calc R U P B 1
H6C H 0.205269 0.948606 0.578320 0.092 Uiso 0.574(6) 1 calc R U P B 1
C7 C 0.5673(19) 0.8202(14) 0.5121(11) 0.076(5) Uani 0.574(6) 1 d D U P B 1
H7A H 0.604837 0.833737 0.466032 0.113 Uiso 0.574(6) 1 calc R U P B 1
H7B H 0.616317 0.770179 0.532663 0.113 Uiso 0.574(6) 1 calc R U P B 1
H7C H 0.582640 0.868342 0.544657 0.113 Uiso 0.574(6) 1 calc R U P B 1
C8 C 0.440(3) 0.6519(12) 0.4281(10) 0.080(5) Uani 0.574(6) 1 d D U P B 1
H8A H 0.471399 0.672643 0.382685 0.120 Uiso 0.574(6) 1 calc R U P B 1
H8B H 0.374606 0.604098 0.419140 0.120 Uiso 0.574(6) 1 calc R U P B 1
H8C H 0.521888 0.633409 0.458930 0.120 Uiso 0.574(6) 1 calc R U P B 1
C9 C 0.104(2) 0.6654(12) 0.4150(10) 0.075(4) Uani 0.574(6) 1 d D U P B 1
H9A H 0.114267 0.672743 0.363758 0.112 Uiso 0.574(6) 1 calc R U P B 1
H9B H 0.006906 0.679663 0.425815 0.112 Uiso 0.574(6) 1 calc R U P B 1
H9C H 0.124366 0.606431 0.428459 0.112 Uiso 0.574(6) 1 calc R U P B 1
C10 C 0.0100(19) 0.8431(13) 0.4813(10) 0.074(4) Uani 0.574(6) 1 d D U P B 1
H10A H -0.000843 0.881003 0.521961 0.111 Uiso 0.574(6) 1 calc R U P B 1
H10B H -0.061766 0.798263 0.481116 0.111 Uiso 0.574(6) 1 calc R U P B 1
H10C H -0.002252 0.875523 0.436733 0.111 Uiso 0.574(6) 1 calc R U P B 1
C11 C 0.105(3) 0.5895(12) 0.6625(11) 0.065(3) Uani 0.574(6) 1 d D U P B 1
C12 C 0.189(2) 0.6246(11) 0.7225(10) 0.064(3) Uani 0.574(6) 1 d D U P B 1
C13 C 0.146(2) 0.7122(11) 0.7313(10) 0.065(3) Uani 0.574(6) 1 d D U P B 1
C14 C 0.036(3) 0.7302(13) 0.6756(12) 0.065(3) Uani 0.574(6) 1 d D U P B 1
C15 C 0.008(4) 0.6546(13) 0.6339(18) 0.065(3) Uani 0.574(6) 1 d D U P B 1
C16 C 0.114(3) 0.4951(12) 0.6382(11) 0.077(5) Uani 0.574(6) 1 d D U P B 1
H16A H 0.061728 0.459311 0.670195 0.116 Uiso 0.574(6) 1 calc R U P B 1
H16B H 0.213026 0.477166 0.639799 0.116 Uiso 0.574(6) 1 calc R U P B 1
H16C H 0.070941 0.489616 0.589243 0.116 Uiso 0.574(6) 1 calc R U P B 1
C17 C 0.299(2) 0.5747(14) 0.7725(11) 0.081(5) Uani 0.574(6) 1 d D U P B 1
H17A H 0.257835 0.562919 0.818056 0.121 Uiso 0.574(6) 1 calc R U P B 1
H17B H 0.385106 0.608810 0.781302 0.121 Uiso 0.574(6) 1 calc R U P B 1
H17C H 0.322603 0.521218 0.749710 0.121 Uiso 0.574(6) 1 calc R U P B 1
C18 C 0.195(3) 0.7725(14) 0.7935(10) 0.083(5) Uani 0.574(6) 1 d D U P B 1
H18A H 0.280244 0.748972 0.819387 0.124 Uiso 0.574(6) 1 calc R U P B 1
H18B H 0.119599 0.778365 0.826189 0.124 Uiso 0.574(6) 1 calc R U P B 1
H18C H 0.217898 0.828237 0.774159 0.124 Uiso 0.574(6) 1 calc R U P B 1
C19 C -0.056(3) 0.8111(12) 0.6655(13) 0.079(5) Uani 0.574(6) 1 d D U P B 1
H19A H -0.001152 0.860411 0.683176 0.118 Uiso 0.574(6) 1 calc R U P B 1
H19B H -0.140894 0.805277 0.692396 0.118 Uiso 0.574(6) 1 calc R U P B 1
H19C H -0.084572 0.818756 0.614706 0.118 Uiso 0.574(6) 1 calc R U P B 1
C20 C -0.112(3) 0.6349(14) 0.5747(14) 0.078(6) Uani 0.574(6) 1 d D U P B 1
H20A H -0.159379 0.687749 0.559359 0.117 Uiso 0.574(6) 1 calc R U P B 1
H20B H -0.181309 0.596281 0.593754 0.117 Uiso 0.574(6) 1 calc R U P B 1
H20C H -0.070499 0.608335 0.533813 0.117 Uiso 0.574(6) 1 calc R U P B 1
C11A C 0.116(4) 0.5953(16) 0.6834(16) 0.065(3) Uani 0.426(6) 1 d D U P B 2
C12A C 0.170(3) 0.6569(16) 0.7355(15) 0.067(3) Uani 0.426(6) 1 d D U P B 2
C13A C 0.098(3) 0.7364(14) 0.7192(14) 0.066(3) Uani 0.426(6) 1 d D U P B 2
C14A C 0.001(4) 0.7256(18) 0.6563(16) 0.065(3) Uani 0.426(6) 1 d D U P B 2
C15A C 0.010(5) 0.6379(17) 0.636(2) 0.065(3) Uani 0.426(6) 1 d D U P B 2
C16A C 0.131(4) 0.4970(16) 0.6838(16) 0.080(6) Uani 0.426(6) 1 d D U P B 2
H16D H 0.069311 0.472948 0.644755 0.119 Uiso 0.426(6) 1 calc R U P B 2
H16E H 0.103475 0.474654 0.729509 0.119 Uiso 0.426(6) 1 calc R U P B 2
H16F H 0.229854 0.481628 0.677279 0.119 Uiso 0.426(6) 1 calc R U P B 2
C17A C 0.278(3) 0.627(2) 0.7973(14) 0.082(6) Uani 0.426(6) 1 d D U P B 2
H17D H 0.230622 0.589442 0.829382 0.123 Uiso 0.426(6) 1 calc R U P B 2
H17E H 0.315434 0.676750 0.824028 0.123 Uiso 0.426(6) 1 calc R U P B 2
H17F H 0.356802 0.596974 0.777083 0.123 Uiso 0.426(6) 1 calc R U P B 2
C18A C 0.110(4) 0.8173(16) 0.7670(15) 0.080(6) Uani 0.426(6) 1 d D U P B 2
H18D H 0.210209 0.827139 0.782541 0.120 Uiso 0.426(6) 1 calc R U P B 2
H18E H 0.055555 0.809232 0.808968 0.120 Uiso 0.426(6) 1 calc R U P B 2
H18F H 0.073102 0.866228 0.739578 0.120 Uiso 0.426(6) 1 calc R U P B 2
C19A C -0.122(3) 0.788(2) 0.6348(18) 0.085(6) Uani 0.426(6) 1 d D U P B 2
H19D H -0.183529 0.763868 0.596030 0.128 Uiso 0.426(6) 1 calc R U P B 2
H19E H -0.082013 0.841941 0.618713 0.128 Uiso 0.426(6) 1 calc R U P B 2
H19F H -0.177149 0.799145 0.676170 0.128 Uiso 0.426(6) 1 calc R U P B 2
C20A C -0.089(4) 0.5933(19) 0.578(2) 0.076(6) Uani 0.426(6) 1 d D U P B 2
H20D H -0.036343 0.548725 0.555010 0.113 Uiso 0.426(6) 1 calc R U P B 2
H20E H -0.123595 0.634969 0.542223 0.113 Uiso 0.426(6) 1 calc R U P B 2
H20F H -0.169984 0.568112 0.600352 0.113 Uiso 0.426(6) 1 calc R U P B 2
C1A C 0.339(3) 0.8422(15) 0.5226(17) 0.055(3) Uani 0.426(6) 1 d D U P B 2
C2A C 0.400(2) 0.7660(17) 0.4935(15) 0.054(3) Uani 0.426(6) 1 d D U P B 2
C3A C 0.279(3) 0.7189(15) 0.4615(15) 0.055(3) Uani 0.426(6) 1 d D U P B 2
C4A C 0.148(2) 0.7611(18) 0.4759(14) 0.057(3) Uani 0.426(6) 1 d D U P B 2
C5A C 0.185(3) 0.8372(15) 0.5158(14) 0.058(3) Uani 0.426(6) 1 d D U P B 2
C6A C 0.440(3) 0.9154(15) 0.5510(13) 0.075(5) Uani 0.426(6) 1 d D U P B 2
H6AA H 0.441671 0.917810 0.603263 0.112 Uiso 0.426(6) 1 calc R U P B 2
H6AB H 0.405971 0.969516 0.530841 0.112 Uiso 0.426(6) 1 calc R U P B 2
H6AC H 0.536420 0.904587 0.536685 0.112 Uiso 0.426(6) 1 calc R U P B 2
C7A C 0.554(2) 0.7398(18) 0.4786(14) 0.071(5) Uani 0.426(6) 1 d D U P B 2
H7AA H 0.595260 0.782570 0.448201 0.107 Uiso 0.426(6) 1 calc R U P B 2
H7AB H 0.552697 0.684807 0.454340 0.107 Uiso 0.426(6) 1 calc R U P B 2
H7AC H 0.612124 0.735645 0.523946 0.107 Uiso 0.426(6) 1 calc R U P B 2
C8A C 0.266(3) 0.6375(13) 0.4142(12) 0.063(5) Uani 0.426(6) 1 d D U P B 2
H8AA H 0.356710 0.606840 0.417879 0.095 Uiso 0.426(6) 1 calc R U P B 2
H8AB H 0.242769 0.653584 0.364302 0.095 Uiso 0.426(6) 1 calc R U P B 2
H8AC H 0.191268 0.601022 0.430702 0.095 Uiso 0.426(6) 1 calc R U P B 2
C9A C -0.006(2) 0.7449(18) 0.4442(13) 0.071(5) Uani 0.426(6) 1 d D U P B 2
H9AA H -0.019423 0.771079 0.396839 0.106 Uiso 0.426(6) 1 calc R U P B 2
H9AB H -0.073424 0.769732 0.475806 0.106 Uiso 0.426(6) 1 calc R U P B 2
H9AC H -0.022976 0.683766 0.440078 0.106 Uiso 0.426(6) 1 calc R U P B 2
C10A C 0.096(3) 0.9190(15) 0.5282(15) 0.080(6) Uani 0.426(6) 1 d D U P B 2
H10D H -0.005176 0.905689 0.521067 0.121 Uiso 0.426(6) 1 calc R U P B 2
H10E H 0.120439 0.962967 0.494267 0.121 Uiso 0.426(6) 1 calc R U P B 2
H10F H 0.117432 0.939474 0.577132 0.121 Uiso 0.426(6) 1 calc R U P B 2


_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 C21 2.505(10) . ?
Y1 C22 2.500(10) . ?
O1 C23 1.436(12) . ?
O1 C26 1.463(11) . ?
O1 Li1 1.85(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24 1.528(13) . ?
C23 C24A 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 C26 1.503(14) . ?
C25 C24 1.507(13) . ?
C25 C24A 1.53(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C1 C2 1.423(13) . ?
C1 C5 1.415(13) . ?
C1 C6 1.517(13) . ?
C2 C3 1.408(13) . ?
C2 C7 1.520(13) . ?
C3 C4 1.399(13) . ?
C3 C8 1.517(13) . ?
C4 C5 1.411(13) . ?
C4 C9 1.528(13) . ?
C5 C10 1.522(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.410(13) . ?
C11 C15 1.429(13) . ?
C11 C16 1.529(13) . ?
C12 C13 1.425(13) . ?
C12 C17 1.530(13) . ?
C13 C14 1.419(13) . ?
C13 C18 1.520(13) . ?
C14 C15 1.411(13) . ?
C14 C19 1.518(14) . ?
C15 C20 1.527(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11A C12A 1.417(14) . ?
C11A C15A 1.420(14) . ?
C11A C16A 1.525(15) . ?
C12A C13A 1.420(14) . ?
C12A C17A 1.531(14) . ?
C13A C14A 1.423(14) . ?
C13A C18A 1.527(14) . ?
C14A C15A 1.408(14) . ?
C14A C19A 1.526(15) . ?
C15A C20A 1.528(15) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C1A C2A 1.427(14) . ?
C1A C5A 1.421(14) . ?
C1A C6A 1.536(14) . ?
C2A C3A 1.428(14) . ?
C2A C7A 1.526(15) . ?
C3A C4A 1.417(14) . ?
C3A C8A 1.528(14) . ?
C4A C5A 1.417(14) . ?
C4A C9A 1.525(14) . ?
C5A C10A 1.536(14) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Y1 C21 90.8(4) . . ?
C23 O1 C26 108.6(7) . . ?
C23 O1 Li1 125.1(9) . . ?
C26 O1 Li1 126.2(9) . . ?
Y1 C21 H21A 109.5 . . ?
Y1 C21 H21B 109.5 . . ?
Y1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Y1 C22 H22A 109.5 . . ?
Y1 C22 H22B 109.5 . . ?
Y1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
O1 C23 H23C 110.3 . . ?
O1 C23 H23D 110.3 . . ?
O1 C23 C24 105.1(9) . . ?
O1 C23 C24A 107(2) . . ?
H23A C23 H23B 108.8 . . ?
H23C C23 H23D 108.6 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C24A C23 H23C 110.3 . . ?
C24A C23 H23D 110.3 . . ?
H25A C25 H25B 109.2 . . ?
H25C C25 H25D 108.7 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C26 C25 H25C 110.5 . . ?
C26 C25 H25D 110.5 . . ?
C26 C25 C24 102.3(10) . . ?
C26 C25 C24A 106(2) . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24A C25 H25C 110.5 . . ?
C24A C25 H25D 110.5 . . ?
O1 C26 C25 106.5(8) . . ?
O1 C26 H26A 110.4 . . ?
O1 C26 H26B 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 C23 101.8(10) . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C23 C24A C25 101.3(16) . . ?
C23 C24A H24C 111.5 . . ?
C23 C24A H24D 111.5 . . ?
C25 C24A H24C 111.5 . . ?
C25 C24A H24D 111.5 . . ?
H24C C24A H24D 109.3 . . ?
C2 C1 C6 123.7(19) . . ?
C5 C1 C2 106.2(13) . . ?
C5 C1 C6 129.6(19) . . ?
C1 C2 C7 132.2(19) . . ?
C3 C2 C1 109.5(14) . . ?
C3 C2 C7 118.3(19) . . ?
C2 C3 C8 135(2) . . ?
C4 C3 C2 106.9(13) . . ?
C4 C3 C8 118(2) . . ?
C3 C4 C5 109.0(13) . . ?
C3 C4 C9 130(2) . . ?
C5 C4 C9 120(2) . . ?
C1 C5 C10 121.1(19) . . ?
C4 C5 C1 108.3(13) . . ?
C4 C5 C10 129.9(19) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.4(17) . . ?
C12 C11 C16 124.1(17) . . ?
C15 C11 C16 127.4(18) . . ?
C11 C12 C13 108.2(15) . . ?
C11 C12 C17 125.5(17) . . ?
C13 C12 C17 126.1(16) . . ?
C12 C13 C18 126.6(17) . . ?
C14 C13 C12 107.2(14) . . ?
C14 C13 C18 125.9(18) . . ?
C13 C14 C19 128.1(18) . . ?
C15 C14 C13 109.1(17) . . ?
C15 C14 C19 122.3(17) . . ?
C11 C15 C20 122.0(18) . . ?
C14 C15 C11 107.1(18) . . ?
C14 C15 C20 130.5(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12A C11A C15A 107(2) . . ?
C12A C11A C16A 130(2) . . ?
C15A C11A C16A 122(2) . . ?
C11A C12A C13A 107.5(19) . . ?
C11A C12A C17A 119(2) . . ?
C13A C12A C17A 134(2) . . ?
C12A C13A C14A 109.2(19) . . ?
C12A C13A C18A 125(2) . . ?
C14A C13A C18A 126(2) . . ?
C13A C14A C19A 123(2) . . ?
C15A C14A C13A 106(2) . . ?
C15A C14A C19A 127(3) . . ?
C11A C15A C20A 125(2) . . ?
C14A C15A C11A 110(2) . . ?
C14A C15A C20A 125(2) . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C2A C1A C6A 119(2) . . ?
C5A C1A C2A 110.0(17) . . ?
C5A C1A C6A 131(3) . . ?
C1A C2A C3A 104.8(17) . . ?
C1A C2A C7A 133(2) . . ?
C3A C2A C7A 120(2) . . ?
C2A C3A C8A 133(3) . . ?
C4A C3A C2A 110.1(17) . . ?
C4A C3A C8A 117(3) . . ?
C3A C4A C9A 130(3) . . ?
C5A C4A C3A 107.4(17) . . ?
C5A C4A C9A 121(3) . . ?
C1A C5A C10A 119(3) . . ?
C4A C5A C1A 107.2(18) . . ?
C4A C5A C10A 130(3) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

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
O1 C23 C24 C25 -35.3(17) . . . . ?
O1 C23 C24A C25 33(6) . . . . ?
C23 O1 C26 C25 7.1(14) . . . . ?
C26 O1 C23 C24 17.7(15) . . . . ?
C26 O1 C23 C24A -26(4) . . . . ?
C26 C25 C24 C23 38.6(17) . . . . ?
C26 C25 C24A C23 -28(6) . . . . ?
Li1 O1 C23 C24 -158.6(14) . . . . ?
Li1 O1 C23 C24A 158(4) . . . . ?
Li1 O1 C26 C25 -176.6(12) . . . . ?
C24 C25 C26 O1 -29.1(15) . . . . ?
C24A C25 C26 O1 14(4) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 C8 172(2) . . . . ?
C2 C1 C5 C4 4(2) . . . . ?
C2 C1 C5 C10 -167.5(17) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C9 170(2) . . . . ?
C3 C4 C5 C1 -3(2) . . . . ?
C3 C4 C5 C10 167.5(18) . . . . ?
C5 C1 C2 C3 -3(2) . . . . ?
C5 C1 C2 C7 175(2) . . . . ?
C6 C1 C2 C3 -176.2(19) . . . . ?
C6 C1 C2 C7 2(3) . . . . ?
C6 C1 C5 C4 176(2) . . . . ?
C6 C1 C5 C10 5(3) . . . . ?
C7 C2 C3 C4 -176.4(17) . . . . ?
C7 C2 C3 C8 -6(3) . . . . ?
C8 C3 C4 C5 -171.9(17) . . . . ?
C8 C3 C4 C9 -2(3) . . . . ?
C9 C4 C5 C1 -173.5(18) . . . . ?
C9 C4 C5 C10 -4(3) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C18 173(2) . . . . ?
C12 C11 C15 C14 2(4) . . . . ?
C12 C11 C15 C20 -172(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C19 173(3) . . . . ?
C13 C14 C15 C11 -2(4) . . . . ?
C13 C14 C15 C20 171(3) . . . . ?
C15 C11 C12 C13 -1(3) . . . . ?
C15 C11 C12 C17 175(3) . . . . ?
C16 C11 C12 C13 -176(2) . . . . ?
C16 C11 C12 C17 -1(4) . . . . ?
C16 C11 C15 C14 177(3) . . . . ?
C16 C11 C15 C20 3(5) . . . . ?
C17 C12 C13 C14 -176(2) . . . . ?
C17 C12 C13 C18 -3(4) . . . . ?
C18 C13 C14 C15 -172(3) . . . . ?
C18 C13 C14 C19 -1(4) . . . . ?
C19 C14 C15 C11 -174(3) . . . . ?
C19 C14 C15 C20 -1(6) . . . . ?
C11A C12A C13A C14A -1(4) . . . . ?
C11A C12A C13A C18A 172(3) . . . . ?
C12A C11A C15A C14A 2(5) . . . . ?
C12A C11A C15A C20A -172(5) . . . . ?
C12A C13A C14A C15A 2(4) . . . . ?
C12A C13A C14A C19A 163(3) . . . . ?
C13A C14A C15A C11A -3(5) . . . . ?
C13A C14A C15A C20A 171(4) . . . . ?
C15A C11A C12A C13A -1(4) . . . . ?
C15A C11A C12A C17A 175(4) . . . . ?
C16A C11A C12A C13A -166(4) . . . . ?
C16A C11A C12A C17A 10(6) . . . . ?
C16A C11A C15A C14A 169(4) . . . . ?
C16A C11A C15A C20A -5(7) . . . . ?
C17A C12A C13A C14A -176(4) . . . . ?
C17A C12A C13A C18A -3(6) . . . . ?
C18A C13A C14A C15A -171(4) . . . . ?
C18A C13A C14A C19A -10(5) . . . . ?
C19A C14A C15A C11A -163(4) . . . . ?
C19A C14A C15A C20A 11(8) . . . . ?
C1A C2A C3A C4A -5(3) . . . . ?
C1A C2A C3A C8A 172(3) . . . . ?
C2A C1A C5A C4A -5(3) . . . . ?
C2A C1A C5A C10A -167(2) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C2A C3A C4A C9A 169(3) . . . . ?
C3A C4A C5A C1A 2(3) . . . . ?
C3A C4A C5A C10A 161(3) . . . . ?
C5A C1A C2A C3A 6(3) . . . . ?
C5A C1A C2A C7A 172(3) . . . . ?
C6A C1A C2A C3A -171(3) . . . . ?
C6A C1A C2A C7A -4(5) . . . . ?
C6A C1A C5A C4A 171(3) . . . . ?
C6A C1A C5A C10A 9(4) . . . . ?
C7A C2A C3A C4A -173(2) . . . . ?
C7A C2A C3A C8A 4(5) . . . . ?
C8A C3A C4A C5A -176(2) . . . . ?
C8A C3A C4A C9A -8(4) . . . . ?
C9A C4A C5A C1A -167(2) . . . . ?
C9A C4A C5A C10A -8(4) . . . . ?

_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 2.120
_oxdiff_exptl_absorpt_empirical_full_min 0.631
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Dy@Y
_database_code_depnum_ccdc_archive 'CCDC 1964116'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   ldpm132
_manchester_internal_coll_client PE/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   PE
_manchester_internal_coll_date   ?
_manchester_internal_process_user PE
_manchester_internal_process_date ?
_manchester_internal_solution_user PE
_manchester_internal_solution_date ?
_manchester_internal_refinement_user FO/PE
_manchester_internal_refinement_date 06/10/2019
_manchester_internal_validation_user FO
_manchester_internal_validation_date 06/10/2019
_manchester_internal_archive_date 06/10/2019

_refine_special_details          
;


The central coordination position is partially occupied by two distinct metals, yttrium and dysprosium. The occupancies of the two metals were refined competitively, converging at a Y:Dy ratio of 0.890(3):0.110(3). The anisotropic displacement parameters of these two atoms were constrained to be identical.

Three of the perfluoro-tert butoxide groups and two oxygen atoms are disordered over two orientations. These were split over two positions and their occupancies were refined competitively, converging at a ratio of 0.591(3):0.409(3). The C(CF3)3 groups were defined as residues and similarity restraints (SAME and SIMU) were applied to their bond distances and anisotropic displacement parameters.

One of the C5Me5 groups displayed slightly rotational disorder over two orientations. This was split over two positions and their occupancies were refined competitively, converging at a final ratio of 0.59(2):0.41(2). Similarity restraints were applied to the anisotropic displacement parameters within the disorder component.

A molecule of chlorobenzene (crystallisation solvent) was identified in the lattice located over a special position, outside the primary coordination sphere of the metal centre. Its occupancy was fixed at 0.5. The Cl2-C41 and Cl2-C45 distances were restrained to be approximately equal; constraints were applied to the phenyl ring (C40-C46) and the whole molecule was restrained in order for the chlorine atom (Cl2) to be coplanar with the phenyl ring.


Finally, enhanced rigid bond restraints were applied globally. 


;

_audit_creation_date             2019-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
peter.evans@manchester.ac.uk
?
_chemical_name_common            ?
_chemical_name_systematic        
'[Dy@Y(Cp*)2(Me3AlNEt3)]2[Al{OC(CF3)3}4]2(C6H5Cl)3'
_chemical_formula_moiety         
'3(C6 H5 Cl), C58 H108 Al2 Dy0.2 N2 Y1.8, 2(Al C16 F36 O4)'
_chemical_formula_sum            'C108 H123 Al4 Cl3 Dy0.20 F72 N2 O8 Y1.80'
_chemical_formula_weight         3351.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.14639(9)
_cell_length_b                   30.4739(2)
_cell_length_c                   16.04187(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.2178(6)
_cell_angle_gamma                90
_cell_volume                     6844.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23047
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.0680
_cell_measurement_theta_min      3.0890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3367
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 12 5 0.0580
-5 -12 -5 0.0580
5 -4 -9 0.0840
-5 4 9 0.0840
-2 19 0 0.0371
2 -19 0 0.0371

_exptl_crystal_recrystallization_method 
'Crystallisation by layering a solution in chlorobenzene with hexane'
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0000 12.0009 4.9999 0.0144 -0.4430 -0.8871
-5.0000 -12.0009 -4.9999 -0.0144 0.4430 0.8871
4.9999 -3.9994 -9.0000 0.0652 -0.7183 0.6706
-4.9999 3.9994 9.0000 -0.0652 0.7183 -0.6706
-2.0001 19.0001 0.0000 -0.8625 -0.1087 -0.4646
2.0001 -19.0001 -0.0000 0.8625 0.1087 0.4646

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.258
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  89.00   1.00    1.00    --   44.70  10.00   0.00   72
  2  ω    -45.00 131.00   1.00    1.00    --   44.70  60.00 -90.00  176
  3  ω     58.00 197.00   1.00    2.00    --  108.20  30.00 -60.00  139
  4  ω     21.00  52.00   1.00    2.00    --  108.20  20.00 -30.00   31
  5  ω    106.00 197.00   1.00    2.00    --  108.20  20.00 -30.00   91
  6  ω     80.00 179.00   1.00    2.00    --  108.20  40.00 -60.00   99
  7  ω     22.00  52.00   1.00    2.00    --  108.20  30.00 -60.00   30
  8  ω    103.00 198.00   1.00    2.00    --  108.20  10.00 120.00   95
  9  ω     19.00 198.00   1.00    2.00    --  108.20  20.00 120.00  179
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561527000
_diffrn_orient_matrix_UB_12      -0.0394841000
_diffrn_orient_matrix_UB_13      0.0414968000
_diffrn_orient_matrix_UB_21      -0.0892502000
_diffrn_orient_matrix_UB_22      -0.0151185000
_diffrn_orient_matrix_UB_23      0.0369466000
_diffrn_orient_matrix_UB_31      -0.0312713000
_diffrn_orient_matrix_UB_32      -0.0277440000
_diffrn_orient_matrix_UB_33      -0.0795592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12424
_reflns_number_total             13952
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (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         0.651
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         13952
_refine_ls_number_restraints     3691
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+4.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1198

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C41 \\sim Cl2-C45
 with sigma of 0.02
3. Restrained planarity
 Cl2, C40, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Cl2 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O3A \\sim Al2 \\sim O2 \\sim O4 \\sim O1 \\sim O3 \\sim O1A \\sim C1_2 \\sim
C1_6 \\sim C1_4 \\sim C1_1 \\sim C1_5 \\sim C1A_7 \\sim C1_3 \\sim C2_2 \\sim
C3_2 \\sim C4_2 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C2_4 \\sim C3_4 \\sim
C4_4 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim
C2A_7 \\sim C3A_7 \\sim C4A_7 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim F1_2 \\sim
F2_2 \\sim F3_2 \\sim F4_2 \\sim F5_2 \\sim F6_2 \\sim F7_2 \\sim F8_2 \\sim
F9_2 \\sim F1_6 \\sim F2_6 \\sim F3_6 \\sim F4_6 \\sim F5_6 \\sim F6_6 \\sim
F7_6 \\sim F8_6 \\sim F9_6 \\sim F1_4 \\sim F2_4 \\sim F3_4 \\sim F4_4 \\sim
F5_4 \\sim F6_4 \\sim F7_4 \\sim F8_4 \\sim F9_4 \\sim F1_1 \\sim F2_1 \\sim
F3_1 \\sim F4_1 \\sim F5_1 \\sim F6_1 \\sim F7_1 \\sim F8_1 \\sim F9_1 \\sim
F1_5 \\sim F2_5 \\sim F3_5 \\sim F4_5 \\sim F5_5 \\sim F6_5 \\sim F7_5 \\sim
F8_5 \\sim F9_5 \\sim F1A_7 \\sim F2A_7 \\sim F3A_7 \\sim F4A_7 \\sim F5A_7
\\sim F6A_7 \\sim F7A_7 \\sim F8A_7 \\sim F9A_7 \\sim F1_3 \\sim F2_3 \\sim
F3_3 \\sim F4_3 \\sim F5_3 \\sim F6_3 \\sim F7_3 \\sim F8_3 \\sim F9_3: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Dy1) = Uanis(Y1)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{F1_3, F2_3, F3_3, F4_3, F5_3, F6_3, F7_3, F8_3, F9_3, C1_3, C2_3, C3_3, C4_3}
{F1_4, F2_4, F3_4, F4_4, F5_4, F6_4, F7_4, F8_4, F9_4, C1_4, C2_4, C3_4, C4_4}
{F1_5, F2_5, F3_5, F4_5, F5_5, F6_5, F7_5, F8_5, F9_5, C1_5, C2_5, C3_5, C4_5}
{F1_6, F2_6, F3_6, F4_6, F5_6, F6_6, F7_6, F8_6, F9_6, C1_6, C2_6, C3_6, C4_6}
{F1_1, F2_1, F3_1, F4_1, F5_1, F6_1, F7_1, F8_1, F9_1, C1_1, C2_1, C3_1, C4_1}
as
{F1_2, F2_2, F3_2, F4_2, F5_2, F6_2, F7_2, F8_2, F9_2, C1_2, C2_2, C3_2, C4_2}
sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C15)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
 Sof(O1A)=Sof(O3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(F1)=Sof(F2)=
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(C1)=Sof(C2)=
 Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=
 Sof(F8)=Sof(F9)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=1-FVAR(2)
 Sof(O1)=Sof(O3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=
 Sof(F8)=Sof(F9)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(C1)=Sof(C2)=Sof(C3)=
 Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=FVAR(2)
 Sof(Dy1)=1-FVAR(3)
 Sof(Y1)=FVAR(3)
 Fixed Sof: Cl2(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5)
 C45(0.5) H45(0.5) C40(0.5) C41(0.5) H41(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B)
8.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C41(H41)
8.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C40,C41)
8.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Cl1 Cl 0.13413(9) 0.69302(3) 0.57326(7) 0.0887(3) Uani 1 1 d . U . . .
C34 C 0.1072(3) 0.71292(10) 0.6688(2) 0.0606(8) Uani 1 1 d . U . . .
C35 C 0.1794(3) 0.72964(12) 0.7274(3) 0.0745(10) Uani 1 1 d . U . . .
H35 H 0.242150 0.730483 0.716519 0.089 Uiso 1 1 calc R . . . .
C36 C 0.1554(3) 0.74510(13) 0.8029(3) 0.0802(11) Uani 1 1 d . U . . .
H36 H 0.202658 0.756674 0.843117 0.096 Uiso 1 1 calc R . . . .
C37 C 0.0628(3) 0.74355(12) 0.8190(2) 0.0727(9) Uani 1 1 d . U . . .
H37 H 0.047787 0.754004 0.870003 0.087 Uiso 1 1 calc R . . . .
C38 C -0.0067(3) 0.72689(10) 0.7611(2) 0.0636(8) Uani 1 1 d . U . . .
H38 H -0.069200 0.725849 0.772690 0.076 Uiso 1 1 calc R . . . .
C39 C 0.0143(2) 0.71137(9) 0.6849(2) 0.0584(7) Uani 1 1 d . U . . .
H39 H -0.033732 0.700050 0.645006 0.070 Uiso 1 1 calc R . . . .
Al1 Al -0.01156(5) 0.59928(2) 1.02106(4) 0.03020(14) Uani 1 1 d . U . . .
N1 N 0.05250(15) 0.63877(6) 1.11449(13) 0.0389(4) Uani 1 1 d . U . . .
C5 C 0.2175(2) 0.51996(11) 0.71948(18) 0.0565(7) Uani 1 1 d . U . . .
C6 C 0.1338(2) 0.49540(9) 0.72495(15) 0.0486(6) Uani 1 1 d . U . . .
C7 C 0.06493(18) 0.52401(8) 0.75158(14) 0.0378(5) Uani 1 1 d . U . . .
C8 C 0.10695(17) 0.56588(8) 0.76263(14) 0.0363(5) Uani 1 1 d . U . . .
C9 C 0.20125(19) 0.56353(10) 0.74393(17) 0.0485(6) Uani 1 1 d . U . . .
C10 C 0.2990(3) 0.5043(2) 0.6754(3) 0.1059(19) Uani 1 1 d . U . . .
H10A H 0.284381 0.510168 0.616142 0.159 Uiso 1 1 calc GR . . . .
H10B H 0.307884 0.473338 0.684174 0.159 Uiso 1 1 calc GR . . . .
H10C H 0.356481 0.519512 0.697859 0.159 Uiso 1 1 calc GR . . . .
C11 C 0.1171(4) 0.44838(10) 0.69659(19) 0.0836(13) Uani 1 1 d . U . . .
H11A H 0.053211 0.439855 0.703078 0.125 Uiso 1 1 calc GR . . . .
H11B H 0.161845 0.429601 0.730214 0.125 Uiso 1 1 calc GR . . . .
H11C H 0.125554 0.445816 0.638474 0.125 Uiso 1 1 calc GR . . . .
C12 C -0.0387(2) 0.51424(11) 0.75479(19) 0.0573(8) Uani 1 1 d . U . . .
H12A H -0.055790 0.524663 0.807093 0.086 Uiso 1 1 calc GR . . . .
H12B H -0.049072 0.483142 0.750543 0.086 Uiso 1 1 calc GR . . . .
H12C H -0.077295 0.528682 0.708783 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.0541(3) 0.60738(9) 0.77650(19) 0.0572(8) Uani 1 1 d . U . . .
H13A H 0.028447 0.619841 0.723071 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.097122 0.627930 0.807365 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.002929 0.600901 0.807942 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.2643(3) 0.60296(15) 0.7356(3) 0.0839(13) Uani 1 1 d . U . . .
H14A H 0.235237 0.621218 0.690263 0.126 Uiso 1 1 calc GR . . . .
H14B H 0.325669 0.593273 0.724073 0.126 Uiso 1 1 calc GR . . . .
H14C H 0.271883 0.619409 0.787159 0.126 Uiso 1 1 calc GR . . . .
C25 C 0.09240(16) 0.56649(7) 0.97419(14) 0.0333(4) Uani 1 1 d . U . . .
H25A H 0.135994 0.587043 0.954993 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.064716 0.548536 0.927869 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.126139 0.548233 1.017316 0.050 Uiso 1 1 calc GR . . . .
C26 C -0.08366(16) 0.55200(7) 1.07360(14) 0.0321(4) Uani 1 1 d . U . . .
H26A H -0.039272 0.533527 1.108327 0.048 Uiso 1 1 calc GR . . . .
H26B H -0.119418 0.534691 1.030019 0.048 Uiso 1 1 calc GR . . . .
H26C H -0.126594 0.565283 1.107430 0.048 Uiso 1 1 calc GR . . . .
C27 C -0.09331(19) 0.63505(8) 0.93862(16) 0.0404(5) Uani 1 1 d . U . . .
H27A H -0.140718 0.649613 0.965868 0.061 Uiso 1 1 calc GR . . . .
H27B H -0.124201 0.616536 0.894508 0.061 Uiso 1 1 calc GR . . . .
H27C H -0.055081 0.656521 0.915089 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.0726(2) 0.61137(9) 1.19279(16) 0.0465(6) Uani 1 1 d . U . . .
H28A H 0.118428 0.588932 1.183053 0.056 Uiso 1 1 calc R . . . .
H28B H 0.013992 0.596512 1.200914 0.056 Uiso 1 1 calc R . . . .
C29 C 0.1106(3) 0.63486(11) 1.27425(19) 0.0621(8) Uani 1 1 d . U . . .
H29A H 0.167534 0.650701 1.267065 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.125017 0.613726 1.318622 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.063240 0.654992 1.288526 0.093 Uiso 1 1 calc GR . . . .
C30 C -0.0110(2) 0.67698(8) 1.12732(17) 0.0478(6) Uani 1 1 d . U . . .
H30A H -0.023995 0.693221 1.074928 0.057 Uiso 1 1 calc R . . . .
H30B H 0.023092 0.696404 1.169150 0.057 Uiso 1 1 calc R . . . .
C31 C -0.1049(2) 0.66463(9) 1.15524(18) 0.0533(7) Uani 1 1 d . U . . .
H31A H -0.139571 0.645461 1.114254 0.080 Uiso 1 1 calc GR . . . .
H31B H -0.141819 0.690654 1.160613 0.080 Uiso 1 1 calc GR . . . .
H31C H -0.093141 0.649910 1.208630 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.1457(2) 0.65639(10) 1.09387(19) 0.0542(7) Uani 1 1 d . U . . .
H32A H 0.189069 0.631940 1.091023 0.065 Uiso 1 1 calc R . . . .
H32B H 0.173434 0.675208 1.139709 0.065 Uiso 1 1 calc R . . . .
C33 C 0.1394(3) 0.68210(10) 1.0123(2) 0.0598(8) Uani 1 1 d . U . . .
H33A H 0.106560 0.664907 0.967042 0.090 Uiso 1 1 calc GR . . . .
H33B H 0.202588 0.688772 1.000830 0.090 Uiso 1 1 calc GR . . . .
H33C H 0.105033 0.708897 1.017494 0.090 Uiso 1 1 calc GR . . . .
Y1 Y 0.20133(19) 0.51477(9) 0.88058(18) 0.03130(12) Uani 0.900(3) 1 d . U P A 1
C15 C 0.3180(12) 0.4654(6) 0.9826(10) 0.041(2) Uani 0.593(16) 1 d . U P A 1
C16 C 0.3642(8) 0.4735(3) 0.9125(8) 0.0483(19) Uani 0.593(16) 1 d . U P A 1
C17 C 0.3863(6) 0.5193(4) 0.9097(6) 0.0480(18) Uani 0.593(16) 1 d . U P A 1
C18 C 0.3519(7) 0.5391(3) 0.9793(7) 0.0432(18) Uani 0.593(16) 1 d . U P A 1
C19 C 0.3109(15) 0.5054(5) 1.0232(11) 0.041(2) Uani 0.593(16) 1 d . U P A 1
C20 C 0.2998(10) 0.4191(4) 1.0124(10) 0.078(4) Uani 0.593(16) 1 d . U P A 1
H20A H 0.359314 0.406007 1.036142 0.118 Uiso 0.593(16) 1 calc GR . P A 1
H20B H 0.270928 0.401892 0.965520 0.118 Uiso 0.593(16) 1 calc GR . P A 1
H20C H 0.257833 0.420362 1.054359 0.118 Uiso 0.593(16) 1 calc GR . P A 1
C21 C 0.3973(10) 0.4394(5) 0.8517(9) 0.097(4) Uani 0.593(16) 1 d . U P A 1
H21A H 0.447678 0.421864 0.881295 0.145 Uiso 0.593(16) 1 calc GR . P A 1
H21B H 0.420336 0.454277 0.805812 0.145 Uiso 0.593(16) 1 calc GR . P A 1
H21C H 0.344593 0.420867 0.830202 0.145 Uiso 0.593(16) 1 calc GR . P A 1
C22 C 0.4508(5) 0.5426(5) 0.8570(7) 0.086(3) Uani 0.593(16) 1 d . U P A 1
H22A H 0.449040 0.527689 0.804093 0.129 Uiso 0.593(16) 1 calc GR . P A 1
H22B H 0.514939 0.542564 0.886180 0.129 Uiso 0.593(16) 1 calc GR . P A 1
H22C H 0.429349 0.572253 0.847307 0.129 Uiso 0.593(16) 1 calc GR . P A 1
C23 C 0.3617(6) 0.5861(2) 1.0055(9) 0.078(3) Uani 0.593(16) 1 d . U P A 1
H23A H 0.320015 0.603820 0.966668 0.118 Uiso 0.593(16) 1 calc GR . P A 1
H23B H 0.426556 0.595406 1.005547 0.118 Uiso 0.593(16) 1 calc GR . P A 1
H23C H 0.344816 0.589315 1.061019 0.118 Uiso 0.593(16) 1 calc GR . P A 1
C24 C 0.2782(10) 0.5088(5) 1.1085(8) 0.075(3) Uani 0.593(16) 1 d . U P A 1
H24A H 0.224374 0.489850 1.110375 0.113 Uiso 0.593(16) 1 calc GR . P A 1
H24B H 0.260221 0.538556 1.118087 0.113 Uiso 0.593(16) 1 calc GR . P A 1
H24C H 0.329339 0.500205 1.151358 0.113 Uiso 0.593(16) 1 calc GR . P A 1
Dy1 Dy 0.1997(13) 0.5166(6) 0.8784(11) 0.03130(12) Uani 0.100(3) 1 d . U P A 2
C15A C 0.3333(18) 0.4656(8) 0.9725(16) 0.040(3) Uani 0.407(16) 1 d . U P A 2
C16A C 0.3794(11) 0.4867(6) 0.9113(10) 0.046(2) Uani 0.407(16) 1 d . U P A 2
C17A C 0.3829(10) 0.5319(5) 0.9348(10) 0.048(2) Uani 0.407(16) 1 d . U P A 2
C18A C 0.3375(11) 0.5381(5) 1.0050(9) 0.041(2) Uani 0.407(16) 1 d . U P A 2
C19A C 0.305(2) 0.4978(7) 1.0309(16) 0.037(2) Uani 0.407(16) 1 d . U P A 2
C20A C 0.3175(16) 0.4184(6) 0.9836(13) 0.062(4) Uani 0.407(16) 1 d . U P A 2
H20D H 0.371349 0.406051 1.019231 0.093 Uiso 0.407(16) 1 calc GR . P A 2
H20E H 0.310128 0.404062 0.929780 0.093 Uiso 0.407(16) 1 calc GR . P A 2
H20F H 0.260865 0.414140 1.009214 0.093 Uiso 0.407(16) 1 calc GR . P A 2
C21A C 0.4278(11) 0.4605(7) 0.8528(10) 0.085(5) Uani 0.407(16) 1 d . U P A 2
H21D H 0.480230 0.444831 0.883867 0.128 Uiso 0.407(16) 1 calc GR . P A 2
H21E H 0.451278 0.479634 0.812835 0.128 Uiso 0.407(16) 1 calc GR . P A 2
H21F H 0.383363 0.440008 0.823509 0.128 Uiso 0.407(16) 1 calc GR . P A 2
C22A C 0.4445(10) 0.5657(7) 0.8951(11) 0.094(5) Uani 0.407(16) 1 d . U P A 2
H22D H 0.508337 0.565323 0.925004 0.140 Uiso 0.407(16) 1 calc GR . P A 2
H22E H 0.417626 0.594411 0.898461 0.140 Uiso 0.407(16) 1 calc GR . P A 2
H22F H 0.445908 0.558202 0.837146 0.140 Uiso 0.407(16) 1 calc GR . P A 2
C23A C 0.3371(10) 0.5816(4) 1.0529(11) 0.075(4) Uani 0.407(16) 1 d . U P A 2
H23D H 0.295424 0.579172 1.094946 0.113 Uiso 0.407(16) 1 calc GR . P A 2
H23E H 0.314948 0.604612 1.014197 0.113 Uiso 0.407(16) 1 calc GR . P A 2
H23F H 0.400667 0.588129 1.079520 0.113 Uiso 0.407(16) 1 calc GR . P A 2
C24A C 0.2647(14) 0.4905(6) 1.1111(11) 0.060(3) Uani 0.407(16) 1 d . U P A 2
H24D H 0.227151 0.515446 1.122329 0.090 Uiso 0.407(16) 1 calc GR . P A 2
H24E H 0.315800 0.486506 1.156768 0.090 Uiso 0.407(16) 1 calc GR . P A 2
H24F H 0.225105 0.464743 1.105652 0.090 Uiso 0.407(16) 1 calc GR . P A 2
Al2 Al 0.58250(4) 0.82456(2) 1.00724(4) 0.03073(15) Uani 1 1 d . U . . .
O2 O 0.59583(14) 0.85626(7) 1.09612(12) 0.0501(4) Uani 1 1 d . U . . .
O4 O 0.49464(14) 0.84723(7) 0.93594(13) 0.0520(5) Uani 1 1 d . U . . .
O1 O 0.6972(4) 0.82786(13) 0.9760(4) 0.0325(8) Uani 0.591(3) 1 d . U P B 1
O3 O 0.5604(3) 0.76902(16) 1.0189(3) 0.0368(9) Uani 0.591(3) 1 d . U P B 1
O1A O 0.6829(7) 0.8154(3) 0.9692(7) 0.0614(19) Uani 0.409(3) 1 d . U P B 2
O3A O 0.5394(7) 0.7764(3) 1.0375(6) 0.0627(19) Uani 0.409(3) 1 d . U P B 2
Cl2 Cl -0.0817(3) 0.42701(15) 0.4764(3) 0.1447(15) Uani 0.5 1 d D U P C -1
C42 C 0.1219(5) 0.5170(4) 0.4844(5) 0.127(3) Uani 0.5 1 d . U P C -1
H42 H 0.183612 0.518214 0.470926 0.153 Uiso 0.5 1 calc R . P C -1
C43 C 0.0818(8) 0.5538(3) 0.5166(5) 0.143(4) Uani 0.5 1 d G U P C -1
H43 H 0.116735 0.579698 0.524679 0.172 Uiso 0.5 1 calc R . P C -1
C44 C -0.0104(8) 0.5520(2) 0.5368(4) 0.127(3) Uani 0.5 1 d G U P C -1
H44 H -0.037254 0.576598 0.558348 0.153 Uiso 0.5 1 calc R . P C -1
C45 C -0.0626(5) 0.5133(3) 0.5248(4) 0.107(3) Uani 0.5 1 d DG U P C -1
H45 H -0.124368 0.512016 0.538262 0.129 Uiso 0.5 1 calc R . P C -1
C40 C -0.0226(5) 0.4764(2) 0.4926(4) 0.092(2) Uani 0.5 1 d G U P C -1
C41 C 0.0697(5) 0.4783(3) 0.4724(4) 0.114(3) Uani 0.5 1 d DG U P C -1
H41 H 0.096496 0.453630 0.450841 0.137 Uiso 0.5 1 calc R . P C -1
F1A_7 F 0.7515(12) 0.7873(6) 0.7771(12) 0.069(3) Uani 0.409(3) 1 d . U P B 2
F2A_7 F 0.6251(12) 0.7830(6) 0.8196(12) 0.095(4) Uani 0.409(3) 1 d . U P B 2
F3A_7 F 0.6882(15) 0.8496(7) 0.8004(16) 0.079(3) Uani 0.409(3) 1 d . U P B 2
F4A_7 F 0.7840(8) 0.8825(3) 0.9356(8) 0.106(3) Uani 0.409(3) 1 d . U P B 2
F5A_7 F 0.8797(8) 0.8402(5) 1.0089(8) 0.091(3) Uani 0.409(3) 1 d . U P B 2
F6A_7 F 0.8822(10) 0.8446(4) 0.8774(10) 0.087(3) Uani 0.409(3) 1 d . U P B 2
F7A_7 F 0.8167(15) 0.7608(10) 1.0336(13) 0.067(3) Uani 0.409(3) 1 d . U P B 2
F8A_7 F 0.7427(10) 0.7296(5) 0.9220(10) 0.094(3) Uani 0.409(3) 1 d . U P B 2
F9A_7 F 0.8738(13) 0.7560(5) 0.9136(10) 0.090(3) Uani 0.409(3) 1 d . U P B 2
C1A_7 C 0.7493(16) 0.8079(8) 0.9230(16) 0.0461(15) Uani 0.409(3) 1 d . U P B 2
C2A_7 C 0.7050(16) 0.8092(8) 0.8307(16) 0.060(2) Uani 0.409(3) 1 d . U P B 2
C3A_7 C 0.8237(10) 0.8446(5) 0.9356(11) 0.061(2) Uani 0.409(3) 1 d . U P B 2
C4A_7 C 0.7967(16) 0.7636(8) 0.9525(16) 0.061(2) Uani 0.409(3) 1 d . U P B 2
F1_2 F 0.7725(8) 0.8386(4) 1.2735(6) 0.099(3) Uani 0.409(3) 1 d D U P B 2
F2_2 F 0.7287(10) 0.7997(4) 1.1635(9) 0.083(3) Uani 0.409(3) 1 d D U P B 2
F3_2 F 0.8031(7) 0.8512(3) 1.1517(7) 0.091(2) Uani 0.409(3) 1 d D U P B 2
F4_2 F 0.5990(8) 0.9415(3) 1.1720(8) 0.117(3) Uani 0.409(3) 1 d D U P B 2
F5_2 F 0.7303(7) 0.9253(4) 1.2452(7) 0.119(3) Uani 0.409(3) 1 d D U P B 2
F6_2 F 0.7109(15) 0.9218(7) 1.0987(11) 0.105(3) Uani 0.409(3) 1 d D U P B 2
F7_2 F 0.4972(7) 0.8779(4) 1.2167(7) 0.094(3) Uani 0.409(3) 1 d D U P B 2
F8_2 F 0.5695(6) 0.8142(4) 1.2515(7) 0.103(3) Uani 0.409(3) 1 d D U P B 2
F9_2 F 0.6078(11) 0.8717(4) 1.3133(6) 0.116(3) Uani 0.409(3) 1 d D U P B 2
C1_2 C 0.6450(9) 0.8664(4) 1.1721(10) 0.0546(16) Uani 0.409(3) 1 d D U P B 2
C2_2 C 0.7379(6) 0.8380(3) 1.1923(5) 0.0682(16) Uani 0.409(3) 1 d D U P B 2
C3_2 C 0.6703(7) 0.9153(3) 1.1745(6) 0.0778(17) Uani 0.409(3) 1 d D U P B 2
C4_2 C 0.5801(6) 0.8541(3) 1.2398(5) 0.0715(16) Uani 0.409(3) 1 d D U P B 2
F1_3 F 0.4825(9) 0.6686(4) 1.0908(8) 0.082(3) Uani 0.409(3) 1 d D U P B 2
F2_3 F 0.6257(7) 0.6961(3) 1.0881(8) 0.088(2) Uani 0.409(3) 1 d D U P B 2
F3_3 F 0.5311(7) 0.7218(3) 1.1685(4) 0.099(2) Uani 0.409(3) 1 d D U P B 2
F4_3 F 0.3961(9) 0.7823(4) 1.1161(8) 0.128(3) Uani 0.409(3) 1 d D U P B 2
F5_3 F 0.3399(5) 0.7732(3) 0.9869(6) 0.099(2) Uani 0.409(3) 1 d D U P B 2
F6_3 F 0.3656(9) 0.7153(4) 1.0951(9) 0.104(3) Uani 0.409(3) 1 d D U P B 2
F7_3 F 0.4485(12) 0.7456(6) 0.8811(10) 0.087(3) Uani 0.409(3) 1 d D U P B 2
F8_3 F 0.5342(5) 0.6880(2) 0.9258(5) 0.0947(18) Uani 0.409(3) 1 d D U P B 2
F9_3 F 0.3771(9) 0.6953(5) 0.9386(14) 0.069(3) Uani 0.409(3) 1 d D U P B 2
C1_3 C 0.4905(9) 0.7391(5) 1.0275(7) 0.0547(15) Uani 0.409(3) 1 d D U P B 2
C2_3 C 0.5354(7) 0.7046(3) 1.0918(6) 0.0761(18) Uani 0.409(3) 1 d D U P B 2
C3_3 C 0.3959(6) 0.7557(3) 1.0538(6) 0.0769(17) Uani 0.409(3) 1 d D U P B 2
C4_3 C 0.4647(6) 0.7150(3) 0.9402(5) 0.0652(17) Uani 0.409(3) 1 d D U P B 2
F1_4 F 0.4718(2) 0.95551(9) 0.8597(2) 0.1216(11) Uani 1 1 d D U . . .
F2_4 F 0.5101(3) 0.94033(8) 0.9914(2) 0.1220(11) Uani 1 1 d D U . . .
F3_4 F 0.59382(18) 0.91580(9) 0.9009(2) 0.1163(11) Uani 1 1 d D U . . .
F4_4 F 0.4848(2) 0.87731(11) 0.76581(16) 0.1088(9) Uani 1 1 d D U . . .
F5_4 F 0.37835(19) 0.83286(9) 0.79612(14) 0.0915(7) Uani 1 1 d D U . . .
F6_4 F 0.34304(19) 0.90026(10) 0.77468(16) 0.1049(9) Uani 1 1 d D U . . .
F7_4 F 0.29075(15) 0.85674(11) 0.92533(15) 0.0966(8) Uani 1 1 d D U . . .
F8_4 F 0.37832(18) 0.88438(11) 1.03130(14) 0.1014(9) Uani 1 1 d D U . . .
F9_4 F 0.3123(2) 0.92603(11) 0.9299(2) 0.1246(11) Uani 1 1 d D U . . .
C1_4 C 0.4438(2) 0.88207(10) 0.90370(19) 0.0549(7) Uani 1 1 d D U . . .
C2_4 C 0.5059(3) 0.92442(13) 0.9136(3) 0.0888(11) Uani 1 1 d D U . . .
C3_4 C 0.4116(3) 0.87238(15) 0.8085(2) 0.0750(10) Uani 1 1 d D U . . .
C4_4 C 0.3547(3) 0.88729(15) 0.9490(2) 0.0781(10) Uani 1 1 d D U . . .
F1_5 F 0.3472(6) 0.7285(2) 1.0953(7) 0.098(2) Uani 0.591(3) 1 d D U P B 1
F2_5 F 0.4842(4) 0.7408(2) 1.1815(3) 0.0894(14) Uani 0.591(3) 1 d D U P B 1
F3_5 F 0.4148(4) 0.79110(18) 1.1014(4) 0.0766(14) Uani 0.591(3) 1 d D U P B 1
F4_5 F 0.4729(8) 0.7371(4) 0.8837(6) 0.082(2) Uani 0.591(3) 1 d D U P B 1
F5_5 F 0.3909(8) 0.6903(4) 0.9417(11) 0.093(3) Uani 0.591(3) 1 d D U P B 1
F6_5 F 0.3566(3) 0.76273(18) 0.9429(3) 0.0875(14) Uani 0.591(3) 1 d D U P B 1
F7_5 F 0.5810(4) 0.68019(16) 0.9858(4) 0.1067(15) Uani 0.591(3) 1 d D U P B 1
F8_5 F 0.6285(6) 0.7065(3) 1.1106(6) 0.116(3) Uani 0.591(3) 1 d D U P B 1
F9_5 F 0.5073(8) 0.6637(3) 1.0798(8) 0.105(3) Uani 0.591(3) 1 d D U P B 1
C1_5 C 0.4922(6) 0.7384(3) 1.0332(5) 0.0494(11) Uani 0.591(3) 1 d D U P B 1
C2_5 C 0.4352(4) 0.7470(2) 1.1073(4) 0.0734(13) Uani 0.591(3) 1 d D U P B 1
C3_5 C 0.4255(4) 0.7326(2) 0.9500(4) 0.0609(12) Uani 0.591(3) 1 d D U P B 1
C4_5 C 0.5545(5) 0.6970(2) 1.0542(5) 0.0724(14) Uani 0.591(3) 1 d D U P B 1
F1_6 F 0.7124(8) 0.7946(2) 1.1734(7) 0.089(2) Uani 0.591(3) 1 d D U P B 1
F2_6 F 0.7483(6) 0.8326(3) 1.2861(4) 0.102(3) Uani 0.591(3) 1 d D U P B 1
F3_6 F 0.6112(4) 0.8046(2) 1.2513(5) 0.0884(16) Uani 0.591(3) 1 d D U P B 1
F4_6 F 0.6171(6) 0.8941(3) 1.3041(4) 0.109(2) Uani 0.591(3) 1 d D U P B 1
F5_6 F 0.5675(6) 0.9320(2) 1.1922(5) 0.106(2) Uani 0.591(3) 1 d D U P B 1
F6_6 F 0.4942(7) 0.8648(3) 1.2164(7) 0.108(3) Uani 0.591(3) 1 d D U P B 1
F7_6 F 0.7680(4) 0.9167(3) 1.2300(4) 0.0910(17) Uani 0.591(3) 1 d D U P B 1
F8_6 F 0.8047(5) 0.8712(2) 1.1411(6) 0.103(2) Uani 0.591(3) 1 d D U P B 1
F9_6 F 0.7084(13) 0.9270(5) 1.1069(9) 0.130(4) Uani 0.591(3) 1 d D U P B 1
C1_6 C 0.6457(6) 0.8665(3) 1.1710(7) 0.0500(12) Uani 0.591(3) 1 d D U P B 1
C2_6 C 0.6826(5) 0.8241(2) 1.2212(4) 0.0741(13) Uani 0.591(3) 1 d D U P B 1
C3_6 C 0.5788(5) 0.8905(3) 1.2223(4) 0.0830(15) Uani 0.591(3) 1 d D U P B 1
C4_6 C 0.7357(5) 0.8938(2) 1.1619(4) 0.0770(14) Uani 0.591(3) 1 d D U P B 1
F1_1 F 0.7638(10) 0.7796(4) 0.7895(8) 0.080(3) Uani 0.591(3) 1 d D U P B 1
F2_1 F 0.6196(7) 0.7942(3) 0.8277(7) 0.0675(17) Uani 0.591(3) 1 d D U P B 1
F3_1 F 0.7093(9) 0.8451(4) 0.7960(11) 0.072(2) Uani 0.591(3) 1 d D U P B 1
F4_1 F 0.8214(3) 0.88096(17) 0.9322(4) 0.0566(10) Uani 0.591(3) 1 d D U P B 1
F5_1 F 0.9025(4) 0.8322(3) 1.0067(4) 0.0609(15) Uani 0.591(3) 1 d D U P B 1
F6_1 F 0.8992(5) 0.8313(3) 0.8715(5) 0.0644(15) Uani 0.591(3) 1 d D U P B 1
F7_1 F 0.7981(11) 0.7592(7) 1.0386(9) 0.079(3) Uani 0.591(3) 1 d D U P B 1
F8_1 F 0.7191(6) 0.7335(3) 0.9271(7) 0.0731(18) Uani 0.591(3) 1 d D U P B 1
F9_1 F 0.8707(8) 0.7504(4) 0.9339(7) 0.082(2) Uani 0.591(3) 1 d D U P B 1
C1_1 C 0.7561(10) 0.8091(5) 0.9252(10) 0.0423(12) Uani 0.591(3) 1 d D U P B 1
C2_1 C 0.7102(10) 0.8051(5) 0.8311(10) 0.0588(17) Uani 0.591(3) 1 d D U P B 1
C3_1 C 0.8468(5) 0.8388(3) 0.9335(6) 0.0465(14) Uani 0.591(3) 1 d D U P B 1
C4_1 C 0.7859(10) 0.7617(5) 0.9552(11) 0.0590(17) Uani 0.591(3) 1 d D U P B 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
Cl1 C34 1.741(4) . ?
C34 C35 1.383(5) . ?
C34 C39 1.375(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.351(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9300 . ?
Al1 N1 2.032(2) . ?
Al1 C25 2.011(2) . ?
Al1 C26 2.018(2) . ?
Al1 C27 1.959(2) . ?
N1 C28 1.501(3) . ?
N1 C30 1.503(3) . ?
N1 C32 1.504(4) . ?
C5 C6 1.414(5) . ?
C5 C9 1.413(5) . ?
C5 C10 1.513(4) . ?
C5 Y1 2.632(4) . ?
C5 Dy1 2.599(19) . ?
C6 C7 1.419(4) . ?
C6 C11 1.512(4) . ?
C6 Y1 2.610(4) . ?
C6 Dy1 2.586(19) . ?
C7 C8 1.408(3) . ?
C7 C12 1.504(4) . ?
C7 Y1 2.635(4) . ?
C7 Dy1 2.591(17) . ?
C8 C9 1.410(4) . ?
C8 C13 1.502(3) . ?
C8 Y1 2.658(3) . ?
C8 Dy1 2.594(16) . ?
C9 C14 1.514(4) . ?
C9 Y1 2.648(4) . ?
C9 Dy1 2.590(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 Y1 2.793(4) 3_567 ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.519(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.509(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.516(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Y1 C15 2.625(19) . ?
Y1 C16 2.610(11) . ?
Y1 C17 2.596(9) . ?
Y1 C18 2.575(10) . ?
Y1 C19 2.59(2) . ?
C15 C16 1.401(14) . ?
C15 C19 1.39(2) . ?
C15 C20 1.522(17) . ?
C16 C17 1.431(10) . ?
C16 C21 1.544(13) . ?
C17 C18 1.415(11) . ?
C17 C22 1.505(11) . ?
C18 C19 1.417(12) . ?
C18 C23 1.494(11) . ?
C19 C24 1.509(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Dy1 C15A 2.73(3) . ?
Dy1 C16A 2.68(2) . ?
Dy1 C17A 2.66(2) . ?
Dy1 C18A 2.69(2) . ?
Dy1 C19A 2.74(3) . ?
C15A C16A 1.41(2) . ?
C15A C19A 1.45(3) . ?
C15A C20A 1.47(3) . ?
C16A C17A 1.429(16) . ?
C16A C21A 1.473(19) . ?
C17A C18A 1.388(14) . ?
C17A C22A 1.542(16) . ?
C18A C19A 1.393(18) . ?
C18A C23A 1.532(17) . ?
C19A C24A 1.50(2) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
Al2 O2 1.7102(18) . ?
Al2 O4 1.7098(19) . ?
Al2 O1 1.769(6) . ?
Al2 O3 1.736(5) . ?
Al2 O1A 1.648(10) . ?
Al2 O3A 1.687(9) . ?
O2 C1_2 1.351(17) . ?
O2 C1_6 1.340(11) . ?
O4 C1_4 1.344(3) . ?
O1 C1_1 1.371(19) . ?
O3 C1_5 1.384(12) . ?
O1A C1A_7 1.30(3) . ?
O3A C1_3 1.328(18) . ?
Cl2 C40 1.724(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C42 C41 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
F1A_7 C2A_7 1.34(2) . ?
F2A_7 C2A_7 1.38(3) . ?
F3A_7 C2A_7 1.33(2) . ?
F4A_7 C3A_7 1.285(16) . ?
F5A_7 C3A_7 1.327(18) . ?
F6A_7 C3A_7 1.335(16) . ?
F7A_7 C4A_7 1.29(2) . ?
F8A_7 C4A_7 1.34(2) . ?
F9A_7 C4A_7 1.35(2) . ?
C1A_7 C2A_7 1.52(2) . ?
C1A_7 C3A_7 1.53(2) . ?
C1A_7 C4A_7 1.55(3) . ?
F1_2 C2_2 1.324(10) . ?
F2_2 C2_2 1.256(11) . ?
F3_2 C2_2 1.268(11) . ?
F4_2 C3_2 1.283(11) . ?
F5_2 C3_2 1.350(11) . ?
F6_2 C3_2 1.430(13) . ?
F7_2 C4_2 1.384(12) . ?
F8_2 C4_2 1.244(11) . ?
F9_2 C4_2 1.304(11) . ?
C1_2 C2_2 1.569(11) . ?
C1_2 C3_2 1.532(12) . ?
C1_2 C4_2 1.564(13) . ?
F1_3 C2_3 1.326(10) . ?
F2_3 C2_3 1.314(12) . ?
F3_3 C2_3 1.347(11) . ?
F4_3 C3_3 1.288(11) . ?
F5_3 C3_3 1.350(10) . ?
F6_3 C3_3 1.490(12) . ?
F7_3 C4_3 1.327(12) . ?
F8_3 C4_3 1.327(10) . ?
F9_3 C4_3 1.374(12) . ?
C1_3 C2_3 1.546(12) . ?
C1_3 C3_3 1.544(12) . ?
C1_3 C4_3 1.576(12) . ?
F1_4 C2_4 1.327(5) . ?
F2_4 C2_4 1.332(6) . ?
F3_4 C2_4 1.315(5) . ?
F4_4 C3_4 1.329(4) . ?
F5_4 C3_4 1.298(5) . ?
F6_4 C3_4 1.345(4) . ?
F7_4 C4_4 1.316(5) . ?
F8_4 C4_4 1.318(4) . ?
F9_4 C4_4 1.340(5) . ?
C1_4 C2_4 1.556(5) . ?
C1_4 C3_4 1.558(5) . ?
C1_4 C4_4 1.551(5) . ?
F1_5 C2_5 1.355(9) . ?
F2_5 C2_5 1.303(7) . ?
F3_5 C2_5 1.374(9) . ?
F4_5 C3_5 1.342(10) . ?
F5_5 C3_5 1.378(10) . ?
F6_5 C3_5 1.332(8) . ?
F7_5 C4_5 1.313(8) . ?
F8_5 C4_5 1.315(9) . ?
F9_5 C4_5 1.313(9) . ?
C1_5 C2_5 1.551(9) . ?
C1_5 C3_5 1.530(9) . ?
C1_5 C4_5 1.548(9) . ?
F1_6 C2_6 1.291(9) . ?
F2_6 C2_6 1.318(8) . ?
F3_6 C2_6 1.323(8) . ?
F4_6 C3_6 1.350(8) . ?
F5_6 C3_6 1.357(9) . ?
F6_6 C3_6 1.420(10) . ?
F7_6 C4_6 1.321(8) . ?
F8_6 C4_6 1.277(9) . ?
F9_6 C4_6 1.362(13) . ?
C1_6 C2_6 1.571(9) . ?
C1_6 C3_6 1.527(9) . ?
C1_6 C4_6 1.546(10) . ?
F1_1 C2_1 1.330(13) . ?
F2_1 C2_1 1.318(14) . ?
F3_1 C2_1 1.342(14) . ?
F4_1 C3_1 1.333(8) . ?
F5_1 C3_1 1.333(9) . ?
F6_1 C3_1 1.342(8) . ?
F7_1 C4_1 1.326(14) . ?
F8_1 C4_1 1.310(13) . ?
F9_1 C4_1 1.338(13) . ?
C1_1 C2_1 1.560(14) . ?
C1_1 C3_1 1.561(12) . ?
C1_1 C4_1 1.560(15) . ?

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
C35 C34 Cl1 119.6(3) . . ?
C39 C34 Cl1 119.2(3) . . ?
C39 C34 C35 121.2(4) . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 118.0(4) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 119.0(3) . . ?
C34 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C25 Al1 N1 107.29(9) . . ?
C25 Al1 C26 103.98(9) . . ?
C26 Al1 N1 108.28(9) . . ?
C27 Al1 N1 109.06(10) . . ?
C27 Al1 C25 114.64(10) . . ?
C27 Al1 C26 113.23(10) . . ?
C28 N1 Al1 107.41(15) . . ?
C28 N1 C30 111.2(2) . . ?
C28 N1 C32 108.4(2) . . ?
C30 N1 Al1 110.34(16) . . ?
C30 N1 C32 108.3(2) . . ?
C32 N1 Al1 111.21(16) . . ?
C6 C5 C10 124.3(4) . . ?
C6 C5 Y1 73.51(16) . . ?
C6 C5 Dy1 73.7(4) . . ?
C9 C5 C6 108.0(2) . . ?
C9 C5 C10 126.2(4) . . ?
C9 C5 Y1 75.13(17) . . ?
C9 C5 Dy1 73.9(4) . . ?
C10 C5 Y1 128.3(2) . . ?
C10 C5 Dy1 129.3(4) . . ?
C5 C6 C7 108.1(2) . . ?
C5 C6 C11 125.4(3) . . ?
C5 C6 Y1 75.20(18) . . ?
C5 C6 Dy1 74.7(4) . . ?
C7 C6 C11 126.0(3) . . ?
C7 C6 Y1 75.29(15) . . ?
C7 C6 Dy1 74.3(4) . . ?
C11 C6 Y1 121.50(19) . . ?
C11 C6 Dy1 122.9(4) . . ?
C6 C7 C12 127.1(3) . . ?
C6 C7 Y1 73.33(16) . . ?
C6 C7 Dy1 73.9(4) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 C12 124.8(2) . . ?
C8 C7 Y1 75.49(14) . . ?
C8 C7 Dy1 74.3(4) . . ?
C12 C7 Y1 124.05(18) . . ?
C12 C7 Dy1 124.6(4) . . ?
C7 C8 C9 108.8(2) . . ?
C7 C8 C13 124.9(2) . . ?
C7 C8 Y1 73.67(14) . . ?
C7 C8 Dy1 74.2(4) . . ?
C9 C8 C13 125.5(3) . . ?
C9 C8 Y1 74.19(15) . . ?
C9 C8 Dy1 74.1(4) . . ?
C13 C8 Y1 126.72(18) . . ?
C13 C8 Dy1 126.4(5) . . ?
C5 C9 C14 126.9(3) . . ?
C5 C9 Y1 73.83(16) . . ?
C5 C9 Dy1 74.5(4) . . ?
C8 C9 C5 107.7(2) . . ?
C8 C9 C14 124.4(3) . . ?
C8 C9 Y1 74.99(15) . . ?
C8 C9 Dy1 74.3(4) . . ?
C14 C9 Y1 126.0(2) . . ?
C14 C9 Dy1 125.9(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C25 H25A 109.5 . . ?
Al1 C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
Al1 C26 Y1 170.36(12) . 3_567 ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Y1 C26 H26A 77.6 3_567 . ?
Y1 C26 H26B 61.3 3_567 . ?
Y1 C26 H26C 73.1 3_567 . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 108.0 . . ?
N1 C28 H28B 108.0 . . ?
N1 C28 C29 117.3(2) . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
N1 C30 C31 114.6(2) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32A 108.4 . . ?
N1 C32 H32B 108.4 . . ?
N1 C32 C33 115.4(2) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 Y1 C7 51.61(10) . . ?
C5 Y1 C8 51.03(9) . . ?
C5 Y1 C9 31.04(10) . . ?
C6 Y1 C5 31.29(11) . . ?
C6 Y1 C7 31.38(9) . . ?
C6 Y1 C8 51.23(9) . . ?
C6 Y1 C9 51.55(11) . . ?
C6 Y1 C15 125.3(4) . . ?
C6 Y1 C16 105.7(3) . . ?
C7 Y1 C8 30.85(8) . . ?
C7 Y1 C9 51.41(9) . . ?
C9 Y1 C8 30.83(8) . . ?
C15 Y1 C5 120.8(3) . . ?
C15 Y1 C7 151.1(4) . . ?
C15 Y1 C8 170.6(3) . . ?
C15 Y1 C9 139.8(3) . . ?
C16 Y1 C5 91.3(3) . . ?
C16 Y1 C7 137.1(3) . . ?
C16 Y1 C8 139.6(3) . . ?
C16 Y1 C9 109.2(3) . . ?
C16 Y1 C15 31.0(3) . . ?
C17 Y1 C5 86.9(2) . . ?
C17 Y1 C6 113.9(3) . . ?
C17 Y1 C7 137.9(2) . . ?
C17 Y1 C8 119.2(2) . . ?
C17 Y1 C9 90.0(2) . . ?
C17 Y1 C15 52.4(4) . . ?
C17 Y1 C16 31.9(2) . . ?
C18 Y1 C5 114.0(3) . . ?
C18 Y1 C6 144.2(3) . . ?
C18 Y1 C7 154.3(2) . . ?
C18 Y1 C8 123.8(2) . . ?
C18 Y1 C9 104.5(3) . . ?
C18 Y1 C15 52.4(4) . . ?
C18 Y1 C16 52.3(3) . . ?
C18 Y1 C17 31.8(2) . . ?
C18 Y1 C19 31.8(3) . . ?
C19 Y1 C5 138.5(4) . . ?
C19 Y1 C6 155.7(4) . . ?
C19 Y1 C7 169.8(4) . . ?
C19 Y1 C8 150.5(3) . . ?
C19 Y1 C9 136.3(4) . . ?
C19 Y1 C15 30.9(5) . . ?
C19 Y1 C16 51.2(5) . . ?
C19 Y1 C17 52.1(4) . . ?
C16 C15 Y1 73.9(8) . . ?
C16 C15 C20 122.3(13) . . ?
C19 C15 Y1 73.1(11) . . ?
C19 C15 C16 107.1(13) . . ?
C19 C15 C20 129.5(12) . . ?
C20 C15 Y1 127.4(11) . . ?
C15 C16 Y1 75.1(9) . . ?
C15 C16 C17 109.1(11) . . ?
C15 C16 C21 127.3(10) . . ?
C17 C16 Y1 73.5(5) . . ?
C17 C16 C21 123.3(10) . . ?
C21 C16 Y1 122.6(7) . . ?
C16 C17 Y1 74.6(6) . . ?
C16 C17 C22 129.0(9) . . ?
C18 C17 Y1 73.3(5) . . ?
C18 C17 C16 106.8(8) . . ?
C18 C17 C22 123.1(9) . . ?
C22 C17 Y1 126.8(5) . . ?
C17 C18 Y1 74.9(5) . . ?
C17 C18 C19 107.2(10) . . ?
C17 C18 C23 127.0(8) . . ?
C19 C18 Y1 74.7(9) . . ?
C19 C18 C23 125.7(10) . . ?
C23 C18 Y1 118.9(6) . . ?
C15 C19 Y1 75.9(12) . . ?
C15 C19 C18 109.8(14) . . ?
C15 C19 C24 122.5(11) . . ?
C18 C19 Y1 73.5(8) . . ?
C18 C19 C24 127.0(12) . . ?
C24 C19 Y1 124.9(12) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 Dy1 C15A 114.1(8) . . ?
C5 Dy1 C16A 89.1(7) . . ?
C5 Dy1 C17A 95.8(7) . . ?
C5 Dy1 C18A 124.8(8) . . ?
C5 Dy1 C19A 140.1(9) . . ?
C6 Dy1 C5 31.6(2) . . ?
C6 Dy1 C7 31.8(2) . . ?
C6 Dy1 C8 52.2(3) . . ?
C6 Dy1 C9 52.4(4) . . ?
C6 Dy1 C15A 120.7(8) . . ?
C6 Dy1 C16A 107.8(8) . . ?
C6 Dy1 C17A 124.6(8) . . ?
C6 Dy1 C18A 154.7(8) . . ?
C6 Dy1 C19A 150.9(9) . . ?
C7 Dy1 C5 52.4(4) . . ?
C7 Dy1 C8 31.5(2) . . ?
C7 Dy1 C15A 149.0(9) . . ?
C7 Dy1 C16A 139.0(9) . . ?
C7 Dy1 C17A 145.4(8) . . ?
C7 Dy1 C18A 160.9(8) . . ?
C7 Dy1 C19A 164.9(9) . . ?
C8 Dy1 C5 52.1(3) . . ?
C8 Dy1 C15A 164.8(9) . . ?
C8 Dy1 C16A 134.9(8) . . ?
C8 Dy1 C17A 120.7(7) . . ?
C8 Dy1 C18A 129.7(8) . . ?
C8 Dy1 C19A 156.4(9) . . ?
C9 Dy1 C5 31.6(2) . . ?
C9 Dy1 C7 52.5(3) . . ?
C9 Dy1 C8 31.6(2) . . ?
C9 Dy1 C15A 133.4(9) . . ?
C9 Dy1 C16A 103.4(7) . . ?
C9 Dy1 C17A 93.6(7) . . ?
C9 Dy1 C18A 113.8(7) . . ?
C9 Dy1 C19A 142.3(9) . . ?
C15A Dy1 C19A 30.7(7) . . ?
C16A Dy1 C15A 30.2(5) . . ?
C16A Dy1 C18A 50.9(5) . . ?
C16A Dy1 C19A 51.1(7) . . ?
C17A Dy1 C15A 49.4(7) . . ?
C17A Dy1 C16A 31.0(4) . . ?
C17A Dy1 C18A 30.1(4) . . ?
C17A Dy1 C19A 49.7(6) . . ?
C18A Dy1 C15A 49.5(7) . . ?
C18A Dy1 C19A 29.7(5) . . ?
C16A C15A Dy1 73.0(13) . . ?
C16A C15A C19A 110(2) . . ?
C16A C15A C20A 128.7(17) . . ?
C19A C15A Dy1 75.0(16) . . ?
C19A C15A C20A 121.6(18) . . ?
C20A C15A Dy1 121.3(17) . . ?
C15A C16A Dy1 76.8(13) . . ?
C15A C16A C17A 105.1(15) . . ?
C15A C16A C21A 120.0(16) . . ?
C17A C16A Dy1 73.7(9) . . ?
C17A C16A C21A 133.6(14) . . ?
C21A C16A Dy1 124.9(11) . . ?
C16A C17A Dy1 75.3(9) . . ?
C16A C17A C22A 122.3(14) . . ?
C18A C17A Dy1 76.0(9) . . ?
C18A C17A C16A 109.9(12) . . ?
C18A C17A C22A 126.9(13) . . ?
C22A C17A Dy1 123.8(9) . . ?
C17A C18A Dy1 74.0(9) . . ?
C17A C18A C19A 109.4(16) . . ?
C17A C18A C23A 123.9(13) . . ?
C19A C18A Dy1 77.3(13) . . ?
C19A C18A C23A 126.0(14) . . ?
C23A C18A Dy1 122.3(10) . . ?
C15A C19A Dy1 74.3(17) . . ?
C15A C19A C24A 128.9(17) . . ?
C18A C19A Dy1 73.0(12) . . ?
C18A C19A C15A 105.9(19) . . ?
C18A C19A C24A 124.7(18) . . ?
C24A C19A Dy1 124.8(17) . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C16A C21A H21D 109.5 . . ?
C16A C21A H21E 109.5 . . ?
C16A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17A C22A H22D 109.5 . . ?
C17A C22A H22E 109.5 . . ?
C17A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O2 Al2 O1 102.00(17) . . ?
O2 Al2 O3 117.43(18) . . ?
O4 Al2 O2 108.21(10) . . ?
O4 Al2 O1 113.3(2) . . ?
O4 Al2 O3 109.95(19) . . ?
O3 Al2 O1 105.83(19) . . ?
O1A Al2 O2 114.0(3) . . ?
O1A Al2 O4 113.8(4) . . ?
O1A Al2 O3A 109.0(4) . . ?
O3A Al2 O2 104.6(3) . . ?
O3A Al2 O4 106.6(3) . . ?
C1_2 O2 Al2 149.7(5) . . ?
C1_6 O2 Al2 149.3(3) . . ?
C1_4 O4 Al2 151.0(2) . . ?
C1_1 O1 Al2 143.6(6) . . ?
C1_5 O3 Al2 144.6(4) . . ?
C1A_7 O1A Al2 167.0(13) . . ?
C1_3 O3A Al2 155.9(9) . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C40 C45 H45 120.0 . . ?
C45 C40 Cl2 123.1(5) . . ?
C45 C40 C41 120.0 . . ?
C41 C40 Cl2 116.9(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
O1A C1A_7 C2A_7 108.6(17) . . ?
O1A C1A_7 C3A_7 109.7(18) . . ?
O1A C1A_7 C4A_7 107.3(18) . . ?
C2A_7 C1A_7 C3A_7 106.8(18) . . ?
C2A_7 C1A_7 C4A_7 115(2) . . ?
C3A_7 C1A_7 C4A_7 109.7(17) . . ?
F1A_7 C2A_7 F2A_7 95.5(19) . . ?
F1A_7 C2A_7 C1A_7 116.1(19) . . ?
F2A_7 C2A_7 C1A_7 109.1(19) . . ?
F3A_7 C2A_7 F1A_7 107.8(19) . . ?
F3A_7 C2A_7 F2A_7 113(2) . . ?
F3A_7 C2A_7 C1A_7 114(2) . . ?
F4A_7 C3A_7 F5A_7 107.3(13) . . ?
F4A_7 C3A_7 F6A_7 108.3(13) . . ?
F4A_7 C3A_7 C1A_7 111.4(14) . . ?
F5A_7 C3A_7 F6A_7 105.6(13) . . ?
F5A_7 C3A_7 C1A_7 110.8(15) . . ?
F6A_7 C3A_7 C1A_7 113.1(16) . . ?
F7A_7 C4A_7 F8A_7 110(2) . . ?
F7A_7 C4A_7 F9A_7 112.2(18) . . ?
F7A_7 C4A_7 C1A_7 113(2) . . ?
F8A_7 C4A_7 F9A_7 99.0(19) . . ?
F8A_7 C4A_7 C1A_7 111.3(18) . . ?
F9A_7 C4A_7 C1A_7 110.5(19) . . ?
O2 C1_2 C2_2 111.6(8) . . ?
O2 C1_2 C3_2 109.5(9) . . ?
O2 C1_2 C4_2 107.0(9) . . ?
C3_2 C1_2 C2_2 110.2(10) . . ?
C3_2 C1_2 C4_2 112.0(9) . . ?
C4_2 C1_2 C2_2 106.4(9) . . ?
F1_2 C2_2 C1_2 112.2(9) . . ?
F2_2 C2_2 F1_2 112.2(10) . . ?
F2_2 C2_2 F3_2 98.6(9) . . ?
F2_2 C2_2 C1_2 113.4(9) . . ?
F3_2 C2_2 F1_2 107.9(9) . . ?
F3_2 C2_2 C1_2 111.6(9) . . ?
F4_2 C3_2 F5_2 106.4(9) . . ?
F4_2 C3_2 F6_2 107.3(12) . . ?
F4_2 C3_2 C1_2 115.1(9) . . ?
F5_2 C3_2 F6_2 113.8(12) . . ?
F5_2 C3_2 C1_2 110.9(10) . . ?
F6_2 C3_2 C1_2 103.5(11) . . ?
F7_2 C4_2 C1_2 104.4(9) . . ?
F8_2 C4_2 F7_2 116.0(10) . . ?
F8_2 C4_2 F9_2 106.9(10) . . ?
F8_2 C4_2 C1_2 115.8(8) . . ?
F9_2 C4_2 F7_2 99.2(9) . . ?
F9_2 C4_2 C1_2 113.5(10) . . ?
O3A C1_3 C2_3 110.2(10) . . ?
O3A C1_3 C3_3 98.2(9) . . ?
O3A C1_3 C4_3 123.9(10) . . ?
C2_3 C1_3 C4_3 107.2(9) . . ?
C3_3 C1_3 C2_3 109.2(9) . . ?
C3_3 C1_3 C4_3 107.2(9) . . ?
F1_3 C2_3 F3_3 103.5(9) . . ?
F1_3 C2_3 C1_3 112.2(10) . . ?
F2_3 C2_3 F1_3 112.8(10) . . ?
F2_3 C2_3 F3_3 106.8(9) . . ?
F2_3 C2_3 C1_3 114.4(9) . . ?
F3_3 C2_3 C1_3 106.1(8) . . ?
F4_3 C3_3 F5_3 107.7(10) . . ?
F4_3 C3_3 F6_3 98.2(10) . . ?
F4_3 C3_3 C1_3 120.9(10) . . ?
F5_3 C3_3 F6_3 120.5(9) . . ?
F5_3 C3_3 C1_3 110.2(8) . . ?
F6_3 C3_3 C1_3 99.6(9) . . ?
F7_3 C4_3 F8_3 111.6(10) . . ?
F7_3 C4_3 F9_3 103.2(12) . . ?
F7_3 C4_3 C1_3 107.6(11) . . ?
F8_3 C4_3 F9_3 114.5(10) . . ?
F8_3 C4_3 C1_3 111.1(8) . . ?
F9_3 C4_3 C1_3 108.3(11) . . ?
O4 C1_4 C2_4 110.7(3) . . ?
O4 C1_4 C3_4 107.0(3) . . ?
O4 C1_4 C4_4 109.1(3) . . ?
C2_4 C1_4 C3_4 109.8(3) . . ?
C4_4 C1_4 C2_4 110.6(3) . . ?
C4_4 C1_4 C3_4 109.6(3) . . ?
F1_4 C2_4 F2_4 108.3(4) . . ?
F1_4 C2_4 C1_4 112.2(4) . . ?
F2_4 C2_4 C1_4 110.3(4) . . ?
F3_4 C2_4 F1_4 107.8(4) . . ?
F3_4 C2_4 F2_4 107.5(4) . . ?
F3_4 C2_4 C1_4 110.5(3) . . ?
F4_4 C3_4 F6_4 106.9(3) . . ?
F4_4 C3_4 C1_4 110.1(3) . . ?
F5_4 C3_4 F4_4 108.6(4) . . ?
F5_4 C3_4 F6_4 107.4(3) . . ?
F5_4 C3_4 C1_4 112.0(3) . . ?
F6_4 C3_4 C1_4 111.6(3) . . ?
F7_4 C4_4 F8_4 107.9(4) . . ?
F7_4 C4_4 F9_4 106.9(3) . . ?
F7_4 C4_4 C1_4 111.3(3) . . ?
F8_4 C4_4 F9_4 109.2(4) . . ?
F8_4 C4_4 C1_4 110.8(3) . . ?
F9_4 C4_4 C1_4 110.5(3) . . ?
O3 C1_5 C2_5 117.6(7) . . ?
O3 C1_5 C3_5 106.9(6) . . ?
O3 C1_5 C4_5 101.3(6) . . ?
C3_5 C1_5 C2_5 111.4(6) . . ?
C3_5 C1_5 C4_5 110.9(6) . . ?
C4_5 C1_5 C2_5 108.3(6) . . ?
F1_5 C2_5 F3_5 102.6(6) . . ?
F1_5 C2_5 C1_5 112.9(7) . . ?
F2_5 C2_5 F1_5 115.2(7) . . ?
F2_5 C2_5 F3_5 106.5(6) . . ?
F2_5 C2_5 C1_5 114.1(6) . . ?
F3_5 C2_5 C1_5 103.9(6) . . ?
F4_5 C3_5 F5_5 103.2(9) . . ?
F4_5 C3_5 C1_5 111.4(7) . . ?
F5_5 C3_5 C1_5 111.0(8) . . ?
F6_5 C3_5 F4_5 107.7(6) . . ?
F6_5 C3_5 F5_5 113.0(7) . . ?
F6_5 C3_5 C1_5 110.3(5) . . ?
F7_5 C4_5 F8_5 111.5(7) . . ?
F7_5 C4_5 C1_5 111.0(6) . . ?
F8_5 C4_5 C1_5 110.1(7) . . ?
F9_5 C4_5 F7_5 100.3(7) . . ?
F9_5 C4_5 F8_5 110.2(8) . . ?
F9_5 C4_5 C1_5 113.5(7) . . ?
O2 C1_6 C2_6 111.3(6) . . ?
O2 C1_6 C3_6 107.9(6) . . ?
O2 C1_6 C4_6 112.1(7) . . ?
C3_6 C1_6 C2_6 107.7(7) . . ?
C3_6 C1_6 C4_6 112.1(7) . . ?
C4_6 C1_6 C2_6 105.8(6) . . ?
F1_6 C2_6 F2_6 110.6(8) . . ?
F1_6 C2_6 F3_6 103.6(7) . . ?
F1_6 C2_6 C1_6 112.4(7) . . ?
F2_6 C2_6 F3_6 106.8(6) . . ?
F2_6 C2_6 C1_6 113.0(7) . . ?
F3_6 C2_6 C1_6 110.0(6) . . ?
F4_6 C3_6 F5_6 106.3(7) . . ?
F4_6 C3_6 F6_6 109.1(8) . . ?
F4_6 C3_6 C1_6 111.7(7) . . ?
F5_6 C3_6 F6_6 115.8(8) . . ?
F5_6 C3_6 C1_6 107.8(6) . . ?
F6_6 C3_6 C1_6 106.3(7) . . ?
F7_6 C4_6 F9_6 100.1(10) . . ?
F7_6 C4_6 C1_6 113.5(6) . . ?
F8_6 C4_6 F7_6 108.3(7) . . ?
F8_6 C4_6 F9_6 112.8(9) . . ?
F8_6 C4_6 C1_6 113.9(6) . . ?
F9_6 C4_6 C1_6 107.4(9) . . ?
O1 C1_1 C2_1 113.8(11) . . ?
O1 C1_1 C3_1 105.5(9) . . ?
O1 C1_1 C4_1 111.3(12) . . ?
C2_1 C1_1 C3_1 110.5(11) . . ?
C2_1 C1_1 C4_1 106.5(11) . . ?
C4_1 C1_1 C3_1 109.1(10) . . ?
F1_1 C2_1 F3_1 106.9(12) . . ?
F1_1 C2_1 C1_1 110.1(12) . . ?
F2_1 C2_1 F1_1 116.9(13) . . ?
F2_1 C2_1 F3_1 105.1(12) . . ?
F2_1 C2_1 C1_1 109.1(12) . . ?
F3_1 C2_1 C1_1 108.3(13) . . ?
F4_1 C3_1 F6_1 109.2(7) . . ?
F4_1 C3_1 C1_1 110.0(7) . . ?
F5_1 C3_1 F4_1 106.5(7) . . ?
F5_1 C3_1 F6_1 107.9(6) . . ?
F5_1 C3_1 C1_1 111.2(8) . . ?
F6_1 C3_1 C1_1 111.8(9) . . ?
F7_1 C4_1 F9_1 104.5(12) . . ?
F7_1 C4_1 C1_1 110.8(14) . . ?
F8_1 C4_1 F7_1 107.0(13) . . ?
F8_1 C4_1 F9_1 111.8(12) . . ?
F8_1 C4_1 C1_1 110.6(11) . . ?
F9_1 C4_1 C1_1 111.9(12) . . ?

_olex2_exptl_crystal_mounting_method 'In fomblin oil on micromount'
_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Y
_database_code_depnum_ccdc_archive 'CCDC 1964115'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   ldpm130
_manchester_internal_coll_client PE/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   PE
_manchester_internal_coll_date   ?
_manchester_internal_process_user PE
_manchester_internal_process_date ?
_manchester_internal_solution_user PE
_manchester_internal_solution_date ?
_manchester_internal_refinement_user FO/PE
_manchester_internal_refinement_date 06/10/2019
_manchester_internal_validation_user FO
_manchester_internal_validation_date 06/10/2019
_manchester_internal_archive_date 06/10/2019


_refine_special_details          
;
All the perfluoro-tert butoxide groups were found to be disordered over two orientations. These were split over two positions and their occupancies were refined competitively, converging at a final ratio of 0.700(3):0.300(3). The OC(CF3)3 groups were defined as residues and similarity restraints (SAME and SIMU) were applied to their bond distances and anisotropic displacement parameters. For residue #7, sensible anisotropic displacement parameters could not be refined, so there were restrained to be approximately isotropic. Additional bond restraints and constraints were added to stabilise refinement.

One of the C5Me5 groups displayed slightly rotational disorder over two orientations. This was split over two positions and their occupancies were refined competitively, converging at a final ratio of 0.55(2):0.45(2). Similarity restraints were applied to the anisotropic displacement parameters within the disorder component. 

A molecule of chlorobenzene (crystallisation solvent) was identified in the lattice located over a special position, outside the primary coordination sphere of the metal centre. Its occupancy was fixed at 0.5. The Cl2-C41 and Cl2-C45 distances were restrained to be approximately equal; constraints were applied to the phenyl ring (C40-C46) and the whole molecule was restrained in order for the chlorine atom (Cl2) to be coplanar with the phenyl ring.

Finally, global enhanced rigid bond restraint was applied to the anisotropic displacement parameters. 

;
_audit_creation_date             2019-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
peter.evans@manchester.ac.uk
?
_chemical_name_common            ?
_chemical_name_systematic        
'[Y(Cp*)2(Me3AlNEt3)]2[Al{OC(CF3)3}4]2(C6H5Cl)3'
_chemical_formula_moiety         
'C58 H108 Al2 N2 Y2, 3(C6 H5 Cl), 2(Al C16 F36 O4)'
_chemical_formula_sum            'C108 H123 Al4 Cl3 F72 N2 O8 Y2'
_chemical_formula_weight         3337.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C108Al4Cl3Y2F72N2O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1215(2)
_cell_length_b                   30.3026(3)
_cell_length_c                   16.0232(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4210(10)
_cell_angle_gamma                90
_cell_volume                     6782.70(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13426
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      75.3110
_cell_measurement_theta_min      3.0990
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3356
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 -7 0.0580
-8 0 7 0.0580
4 14 5 0.0326
-4 -14 -5 0.0326
-1 20 0 0.0138
1 -20 0 0.0458

_exptl_crystal_recrystallization_method 
'Crystallised from layering a solution in chlorobenzene with n-hexane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.0003 0.0008 -7.0001 -0.7705 -0.6803 0.0964
-8.0003 -0.0008 7.0001 0.7705 0.6803 -0.0964
3.9999 14.0028 5.0000 -0.1187 -0.1198 -0.9864
-3.9999 -14.0028 -5.0000 0.1187 0.1198 0.9864
-1.0002 20.0003 0.0001 -0.4859 0.5787 -0.6887
1.0002 -20.0003 -0.0001 0.4859 -0.5787 0.6887

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.187
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 121.00   1.00    1.00    --   44.80  20.00 -90.00   92
  2  ω    -19.00  14.00   1.00    1.00    --   44.80  20.00 -90.00   33
  3  ω    -44.00 133.00   1.00    1.00    --   44.80  10.00 120.00  177
  4  ω     93.00 118.00   1.00    1.00    --   44.80   0.00 -30.00   25
  5  ω     62.00 197.00   1.00    2.00    --  108.20  30.00-150.00  135
  6  ω     67.00 191.00   1.00    2.00    --  108.20  30.00  60.00  124
  7  ω    164.00 191.00   1.00    2.00    --  108.20  50.00 -60.00   27
  8  ω     19.00  48.00   1.00    2.00    --  108.20  20.00-120.00   29
  9  ω     22.00  48.00   1.00    2.00    --  108.20  30.00-150.00   26
 10  ω     71.00 105.00   1.00    2.00    --  108.20  20.00-120.00   34
 11  ω    130.00 198.00   1.00    2.00    --  108.20  20.00-120.00   68
 12  ω     65.00 188.00   1.00    2.00    --  108.20  20.00  90.00  123
 13  ω     99.00 126.00   1.00    2.00    --  108.20  50.00 -60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315759000
_diffrn_orient_matrix_UB_12      -0.0258748000
_diffrn_orient_matrix_UB_13      0.0739750000
_diffrn_orient_matrix_UB_21      -0.0970625000
_diffrn_orient_matrix_UB_22      0.0240783000
_diffrn_orient_matrix_UB_23      -0.0137431000
_diffrn_orient_matrix_UB_31      -0.0417954000
_diffrn_orient_matrix_UB_32      -0.0365266000
_diffrn_orient_matrix_UB_33      -0.0615436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10853
_reflns_number_total             13759
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (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         0.791
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1518
_refine_ls_number_reflns         13759
_refine_ls_number_restraints     4829
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²+5.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2270

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2_7-C2_7
 1.3 with sigma of 0.02
 F3_6-C2_6
 1.32 with sigma of 0.02
 C2_6-C1_6
 1.32 with sigma of 0.02
 F1_6-F3_6
 2.2 with sigma of 0.02
 F3_6-F2_6
 2.2 with sigma of 0.02
 F2_6-F1_6
 2.2 with sigma of 0.02
 Cl2-C41 \\sim Cl2-C45
 with sigma of 0.02
 Al1-O1_2 \\sim Al1-O1_7 \\sim Al1-O1_3 \\sim Al1-O1_8 \\sim Al1-O1_4 \\sim
Al1-O1_6 \\sim Al1-O1_5 ~
 Al1-O1_1
 with sigma of 0.02
3. Restrained planarity
 Cl2, C40, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C40 \\sim C43 \\sim C44 \\sim C42 \\sim C45 \\sim C41 \\sim Cl2: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Al1 \\sim O1_5 \\sim C4_7 \\sim O1_6 \\sim O1_1 \\sim O1_4 \\sim O1_3 \\sim
O1_2 \\sim O1_8 \\sim C1_5 \\sim C1_7 \\sim C1_6 \\sim C1_1 \\sim C1_4 \\sim
C1_3 \\sim C1_2 \\sim C1_8 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim O1_7 \\sim
C2_7 \\sim C3_7 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C2_1 \\sim C3_1 \\sim
C4_1 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim F1_5 \\sim
F2_5 \\sim F3_5 \\sim F4_5 \\sim F5_5 \\sim F6_5 \\sim F7_5 \\sim F8_5 \\sim
F9_5 \\sim F7_7 \\sim F8_7 \\sim F9_7 \\sim F1_7 \\sim F2_7 \\sim F3_7 \\sim
F4_7 \\sim F5_7 \\sim F6_7 \\sim F1_6 \\sim F2_6 \\sim F3_6 \\sim F4_6 \\sim
F5_6 \\sim F6_6 \\sim F7_6 \\sim F8_6 \\sim F9_6 \\sim F1_1 \\sim F2_1 \\sim
F3_1 \\sim F4_1 \\sim F5_1 \\sim F6_1 \\sim F7_1 \\sim F8_1 \\sim F9_1 \\sim
F1_4 \\sim F2_4 \\sim F3_4 \\sim F4_4 \\sim F5_4 \\sim F6_4 \\sim F7_4 \\sim
F8_4 \\sim F9_4 \\sim F1_3 \\sim F2_3 \\sim F3_3 \\sim F4_3 \\sim F5_3 \\sim
F6_3 \\sim F7_3 \\sim F8_3 \\sim F9_3 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim
F4_2 \\sim F5_2 \\sim F6_2 \\sim F7_2 \\sim F8_2 \\sim F9_2 \\sim F1_8 \\sim
F2_8 \\sim F3_8 \\sim F4_8 \\sim F5_8 \\sim F6_8 \\sim F7_8 \\sim F8_8 \\sim
F9_8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F7_2) \\sim Ueq, Uanis(F8_2) \\sim Ueq, Uanis(F9_2) \\sim Ueq,
Uanis(C4_2) \\sim Ueq, Uanis(F7_7) \\sim Ueq, Uanis(F8_7) \\sim Ueq,
Uanis(F9_7) \\sim Ueq, Uanis(O1_7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{F1_2, F2_2, F3_2, F4_2, F5_2, F6_2, F7_2, F8_2, F9_2, O1_2, C1_2, C2_2, C3_2,
C4_2}
{F1_3, F2_3, F3_3, F4_3, F5_3, F6_3, F7_3, F8_3, F9_3, O1_3, C1_3, C2_3, C3_3,
C4_3}
{F1_4, F2_4, F3_4, F4_4, F5_4, F6_4, F7_4, F8_4, F9_4, O1_4, C1_4, C2_4, C3_4,
C4_4}
{F1_5, F2_5, F3_5, F4_5, F5_5, F6_5, F7_5, F8_5, F9_5, O1_5, C1_5, C2_5, C3_5,
C4_5}
{F1_6, F2_6, F3_6, F4_6, F5_6, F6_6, F7_6, F8_6, F9_6, O1_6, C1_6, C2_6, C3_6,
C4_6}
{F1_7, F2_7, F3_7, F4_7, F5_7, F6_7, F7_7, F8_7, F9_7, O1_7, C1_7, C2_7, C3_7,
C4_7}
{F1_8, F2_8, F3_8, F4_8, F5_8, F6_8, F7_8, F8_8, F9_8, O1_8, C1_8, C2_8, C3_8,
C4_8}
as
{F1_1, F2_1, F3_1, F4_1, F5_1, F6_1, F7_1, F8_1, F9_1, O1_1, C1_1, C2_1, C3_1,
C4_1} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C15)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=
 Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=
 Sof(C3)=Sof(C4)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=
 Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(F1)=Sof(F2)=Sof(F3)=
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O1)=Sof(C1)=Sof(C2)=
 Sof(C3)=Sof(C4)=FVAR(2)
 Fixed Sof: Cl2(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) H45(0.5)
 C40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B)
8.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F)
8.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44),
 C45(H45), C41(H41), C42(H42)
8.d Fitted hexagon refined as free rotating group:
 C43(C44,C45,C40,C41,C42)
8.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.70072(2) 0.51514(2) 0.38086(2) 0.04566(14) Uani 1 1 d . U . . .
Al2 Al 0.48690(9) 0.59960(4) 0.51989(7) 0.0458(3) Uani 1 1 d . U . . .
N1 N 0.5502(3) 0.63954(12) 0.6133(2) 0.0565(8) Uani 1 1 d . U . . .
C5 C 0.6062(3) 0.56578(14) 0.2625(3) 0.0508(9) Uani 1 1 d . U . . .
C6 C 0.7005(3) 0.56342(18) 0.2436(3) 0.0646(11) Uani 1 1 d . U . . .
C7 C 0.7170(4) 0.5196(2) 0.2201(3) 0.0770(14) Uani 1 1 d . U . . .
C8 C 0.6328(5) 0.49484(17) 0.2258(3) 0.0675(12) Uani 1 1 d . U . . .
C9 C 0.5634(3) 0.52390(14) 0.2518(3) 0.0531(9) Uani 1 1 d . U . . .
C10 C 0.5537(4) 0.60753(16) 0.2752(3) 0.0699(13) Uani 1 1 d . U . . .
H10A H 0.597933 0.631786 0.281037 0.105 Uiso 1 1 calc R . . . .
H10B H 0.505359 0.612511 0.227498 0.105 Uiso 1 1 calc R . . . .
H10C H 0.524239 0.605100 0.325354 0.105 Uiso 1 1 calc R . . . .
C11 C 0.7647(5) 0.6022(3) 0.2331(5) 0.106(3) Uani 1 1 d . U . . .
H11A H 0.738044 0.628418 0.253791 0.159 Uiso 1 1 calc R . . . .
H11B H 0.827049 0.596913 0.264283 0.159 Uiso 1 1 calc R . . . .
H11C H 0.769922 0.605819 0.174399 0.159 Uiso 1 1 calc R . . . .
C12 C 0.7982(7) 0.5029(4) 0.1751(5) 0.134(4) Uani 1 1 d . U . . .
H12A H 0.792150 0.471580 0.166960 0.200 Uiso 1 1 calc R . . . .
H12B H 0.794991 0.517227 0.121347 0.200 Uiso 1 1 calc R . . . .
H12C H 0.858608 0.509380 0.208779 0.200 Uiso 1 1 calc R . . . .
C13 C 0.6143(7) 0.4474(2) 0.1976(4) 0.108(3) Uani 1 1 d . U . . .
H13A H 0.552001 0.438510 0.208468 0.162 Uiso 1 1 calc R . . . .
H13B H 0.617383 0.445013 0.138345 0.162 Uiso 1 1 calc R . . . .
H13C H 0.661931 0.428546 0.228320 0.162 Uiso 1 1 calc R . . . .
C14 C 0.4599(4) 0.51440(19) 0.2561(3) 0.0700(14) Uani 1 1 d . U . . .
H14A H 0.447737 0.483495 0.246814 0.105 Uiso 1 1 calc R . . . .
H14B H 0.445331 0.522492 0.310759 0.105 Uiso 1 1 calc R . . . .
H14C H 0.420469 0.531152 0.213560 0.105 Uiso 1 1 calc R . . . .
C25 C 0.5920(3) 0.56680(13) 0.4740(2) 0.0460(8) Uani 1 1 d . U . . .
H25A H 0.636536 0.587543 0.456459 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.564913 0.549240 0.426574 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.624657 0.547962 0.517070 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.4036(4) 0.63526(14) 0.4365(3) 0.0563(10) Uani 1 1 d . U . . .
H26A H 0.352429 0.647587 0.462382 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.377507 0.616924 0.389911 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.440299 0.658663 0.416584 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.4157(3) 0.55222(12) 0.5729(2) 0.0449(8) Uani 1 1 d . U . . .
H27A H 0.460567 0.533619 0.607350 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.379271 0.534842 0.529451 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.373254 0.565584 0.607190 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.6434(4) 0.6579(2) 0.5921(4) 0.0738(14) Uani 1 1 d . U . . .
H28A H 0.670534 0.677198 0.637706 0.089 Uiso 1 1 calc R . . . .
H28B H 0.687627 0.633527 0.590130 0.089 Uiso 1 1 calc R . . . .
C29 C 0.6371(5) 0.68287(19) 0.5113(4) 0.0783(15) Uani 1 1 d . U . . .
H29A H 0.601311 0.665983 0.466696 0.117 Uiso 1 1 calc GR . . . .
H29B H 0.700405 0.688133 0.498300 0.117 Uiso 1 1 calc GR . . . .
H29C H 0.605602 0.710559 0.516765 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.5705(4) 0.61236(17) 0.6914(3) 0.0668(12) Uani 1 1 d . U . . .
H30A H 0.616895 0.589964 0.682146 0.080 Uiso 1 1 calc R . . . .
H30B H 0.511942 0.597182 0.699300 0.080 Uiso 1 1 calc R . . . .
C31 C 0.6078(5) 0.6363(2) 0.7732(3) 0.0818(16) Uani 1 1 d . U . . .
H31A H 0.671816 0.646524 0.771152 0.123 Uiso 1 1 calc GR . . . .
H31B H 0.608021 0.616481 0.819934 0.123 Uiso 1 1 calc GR . . . .
H31C H 0.567229 0.661067 0.780060 0.123 Uiso 1 1 calc GR . . . .
C32 C 0.4860(4) 0.67808(15) 0.6256(3) 0.0667(12) Uani 1 1 d . U . . .
H32A H 0.519913 0.697796 0.667332 0.080 Uiso 1 1 calc R . . . .
H32B H 0.472624 0.694231 0.572882 0.080 Uiso 1 1 calc R . . . .
C33 C 0.3925(4) 0.66521(17) 0.6534(3) 0.0694(13) Uani 1 1 d . U . . .
H33A H 0.357449 0.646309 0.611728 0.104 Uiso 1 1 calc GR . . . .
H33B H 0.355536 0.691257 0.659892 0.104 Uiso 1 1 calc GR . . . .
H33C H 0.404795 0.649874 0.706286 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.819(2) 0.4664(11) 0.4839(19) 0.059(3) Uani 0.533(16) 1 d . U P A 1
C16 C 0.8623(11) 0.4724(5) 0.4161(10) 0.065(3) Uani 0.533(16) 1 d . U P A 1
C17 C 0.8855(9) 0.5188(6) 0.4098(10) 0.064(3) Uani 0.533(16) 1 d . U P A 1
C18 C 0.8509(12) 0.5392(5) 0.4777(11) 0.061(3) Uani 0.533(16) 1 d . U P A 1
C19 C 0.810(3) 0.5062(6) 0.527(2) 0.056(3) Uani 0.533(16) 1 d . U P A 1
C20 C 0.7976(14) 0.4207(5) 0.5219(13) 0.096(6) Uani 0.533(16) 1 d . U P A 1
H20A H 0.766097 0.425086 0.570475 0.144 Uiso 0.533(16) 1 calc R . P A 1
H20B H 0.756895 0.403805 0.480471 0.144 Uiso 0.533(16) 1 calc R . P A 1
H20C H 0.856526 0.405061 0.538297 0.144 Uiso 0.533(16) 1 calc R . P A 1
C21 C 0.8949(15) 0.4383(7) 0.3500(14) 0.120(6) Uani 0.533(16) 1 d . U P A 1
H21A H 0.924254 0.454004 0.308527 0.180 Uiso 0.533(16) 1 calc R . P A 1
H21B H 0.940125 0.417794 0.379069 0.180 Uiso 0.533(16) 1 calc R . P A 1
H21C H 0.840068 0.422470 0.322741 0.180 Uiso 0.533(16) 1 calc R . P A 1
C22 C 0.9496(8) 0.5431(7) 0.3589(11) 0.103(5) Uani 0.533(16) 1 d . U P A 1
H22A H 0.966193 0.524142 0.315291 0.155 Uiso 0.533(16) 1 calc R . P A 1
H22B H 0.916910 0.568711 0.333860 0.155 Uiso 0.533(16) 1 calc R . P A 1
H22C H 1.006737 0.552058 0.394926 0.155 Uiso 0.533(16) 1 calc R . P A 1
C23 C 0.8607(9) 0.5864(4) 0.5004(13) 0.088(4) Uani 0.533(16) 1 d . U P A 1
H23A H 0.830793 0.591881 0.549494 0.132 Uiso 0.533(16) 1 calc R . P A 1
H23B H 0.927369 0.593926 0.512277 0.132 Uiso 0.533(16) 1 calc R . P A 1
H23C H 0.830414 0.604011 0.454336 0.132 Uiso 0.533(16) 1 calc R . P A 1
C24 C 0.7776(17) 0.5128(7) 0.6077(13) 0.091(5) Uani 0.533(16) 1 d . U P A 1
H24A H 0.778906 0.543732 0.620911 0.136 Uiso 0.533(16) 1 calc R . P A 1
H24B H 0.713481 0.501877 0.605176 0.136 Uiso 0.533(16) 1 calc R . P A 1
H24C H 0.819127 0.497206 0.650609 0.136 Uiso 0.533(16) 1 calc R . P A 1
C15A C 0.832(3) 0.4645(14) 0.476(2) 0.060(3) Uani 0.467(16) 1 d . U P A 2
C16A C 0.8802(11) 0.4881(7) 0.4121(11) 0.064(3) Uani 0.467(16) 1 d . U P A 2
C17A C 0.8820(12) 0.5342(6) 0.4336(13) 0.065(3) Uani 0.467(16) 1 d . U P A 2
C18A C 0.8392(14) 0.5403(7) 0.5053(11) 0.061(3) Uani 0.467(16) 1 d . U P A 2
C19A C 0.807(3) 0.4980(8) 0.528(3) 0.056(3) Uani 0.467(16) 1 d . U P A 2
C20A C 0.8183(13) 0.4177(5) 0.4823(11) 0.068(4) Uani 0.467(16) 1 d . U P A 2
H20D H 0.842752 0.402981 0.436874 0.102 Uiso 0.467(16) 1 calc R . P A 2
H20E H 0.851693 0.407328 0.535207 0.102 Uiso 0.467(16) 1 calc R . P A 2
H20F H 0.751228 0.411472 0.479353 0.102 Uiso 0.467(16) 1 calc R . P A 2
C21A C 0.9291(13) 0.4623(8) 0.3521(12) 0.097(5) Uani 0.467(16) 1 d . U P A 2
H21D H 0.911032 0.431827 0.354099 0.145 Uiso 0.467(16) 1 calc R . P A 2
H21E H 0.910598 0.473453 0.295950 0.145 Uiso 0.467(16) 1 calc R . P A 2
H21F H 0.997135 0.464987 0.367319 0.145 Uiso 0.467(16) 1 calc R . P A 2
C22A C 0.9405(13) 0.5705(8) 0.4005(14) 0.109(6) Uani 0.467(16) 1 d . U P A 2
H22D H 0.964358 0.560397 0.350748 0.164 Uiso 0.467(16) 1 calc R . P A 2
H22E H 0.900926 0.596022 0.387001 0.164 Uiso 0.467(16) 1 calc R . P A 2
H22F H 0.993350 0.578103 0.442876 0.164 Uiso 0.467(16) 1 calc R . P A 2
C23A C 0.8375(12) 0.5833(5) 0.5551(13) 0.086(5) Uani 0.467(16) 1 d . U P A 2
H23D H 0.803384 0.578676 0.601938 0.130 Uiso 0.467(16) 1 calc R . P A 2
H23E H 0.901916 0.592257 0.575495 0.130 Uiso 0.467(16) 1 calc R . P A 2
H23F H 0.806155 0.605800 0.519018 0.130 Uiso 0.467(16) 1 calc R . P A 2
C24A C 0.7679(15) 0.4923(6) 0.6108(10) 0.067(4) Uani 0.467(16) 1 d . U P A 2
H24D H 0.757072 0.520796 0.633899 0.100 Uiso 0.467(16) 1 calc R . P A 2
H24E H 0.708580 0.476349 0.600822 0.100 Uiso 0.467(16) 1 calc R . P A 2
H24F H 0.813080 0.476211 0.649976 0.100 Uiso 0.467(16) 1 calc R . P A 2
Cl1 Cl 0.63228(17) 0.69234(6) 0.07281(14) 0.1114(6) Uani 1 1 d . U . . .
C34 C 0.6055(5) 0.71240(18) 0.1681(5) 0.0850(16) Uani 1 1 d . U . . .
C35 C 0.6768(5) 0.7295(2) 0.2283(5) 0.0922(17) Uani 1 1 d . U . . .
H35 H 0.740033 0.730333 0.218260 0.111 Uiso 1 1 calc R . . . .
C36 C 0.6531(6) 0.7451(2) 0.3017(5) 0.0994(19) Uani 1 1 d . U . . .
H36 H 0.700577 0.757118 0.341564 0.119 Uiso 1 1 calc R . . . .
C37 C 0.5586(6) 0.7434(2) 0.3192(5) 0.0960(18) Uani 1 1 d . U . . .
H37 H 0.544166 0.753716 0.370586 0.115 Uiso 1 1 calc R . . . .
C38 C 0.4907(5) 0.72727(18) 0.2629(5) 0.0848(16) Uani 1 1 d . U . . .
H38 H 0.427988 0.726482 0.274291 0.102 Uiso 1 1 calc R . . . .
C39 C 0.5122(5) 0.71094(18) 0.1845(5) 0.0822(15) Uani 1 1 d . U . . .
H39 H 0.464000 0.699422 0.144672 0.099 Uiso 1 1 calc R . . . .
Al1 Al 0.07990(9) 0.67497(4) 0.00585(7) 0.0459(3) Uani 1 1 d D U . . .
Cl2 Cl 0.4211(5) 0.42488(19) -0.0242(3) 0.1363(19) Uani 0.5 1 d D U P B -1
C43 C 0.5827(10) 0.5523(4) 0.0143(8) 0.138(5) Uani 0.5 1 d . U P B -1
H43 H 0.617607 0.578445 0.021699 0.165 Uiso 0.5 1 calc R . P B -1
C44 C 0.4908(11) 0.5504(4) 0.0354(7) 0.130(4) Uani 0.5 1 d G U P B -1
H44 H 0.464197 0.575246 0.057033 0.156 Uiso 0.5 1 calc R . P B -1
C45 C 0.4387(7) 0.5114(4) 0.0243(6) 0.118(4) Uani 0.5 1 d DG U P B -1
H45 H 0.377219 0.510140 0.038470 0.141 Uiso 0.5 1 calc R . P B -1
C40 C 0.4785(7) 0.4743(4) -0.0080(6) 0.111(4) Uani 0.5 1 d G U P B -1
C41 C 0.5704(7) 0.4762(4) -0.0292(6) 0.121(4) Uani 0.5 1 d DG U P B -1
H41 H 0.597060 0.451431 -0.050761 0.145 Uiso 0.5 1 calc R . P B -1
C42 C 0.6225(7) 0.5153(5) -0.0180(7) 0.130(4) Uani 0.5 1 d G U P B -1
H42 H 0.684040 0.516537 -0.032198 0.156 Uiso 0.5 1 calc R . P B -1
F1_1 F -0.1279(4) 0.6664(2) -0.2054(4) 0.0824(16) Uani 0.707(3) 1 d D U P C 1
F2_1 F -0.1599(10) 0.5968(4) -0.2245(10) 0.120(4) Uani 0.707(3) 1 d D U P C 1
F3_1 F -0.0201(7) 0.6245(3) -0.2373(6) 0.100(2) Uani 0.707(3) 1 d D U P C 1
F4_1 F -0.1210(5) 0.6165(3) 0.0329(4) 0.096(2) Uani 0.707(3) 1 d D U P C 1
F5_1 F -0.1860(5) 0.5722(3) -0.0656(5) 0.113(2) Uani 0.707(3) 1 d D U P C 1
F6_1 F -0.2136(5) 0.6420(3) -0.0726(5) 0.0865(19) Uani 0.707(3) 1 d D U P C 1
F7_1 F 0.0938(4) 0.58521(18) -0.0998(6) 0.105(2) Uani 0.707(3) 1 d D U P C 1
F8_1 F -0.0240(6) 0.5444(3) -0.1402(6) 0.110(2) Uani 0.707(3) 1 d D U P C 1
F9_1 F 0.0122(5) 0.5597(2) -0.0083(5) 0.104(2) Uani 0.707(3) 1 d D U P C 1
O1_1 O -0.0088(5) 0.6543(2) -0.0674(5) 0.0568(15) Uani 0.707(3) 1 d D U P C 1
C1_1 C -0.0576(5) 0.6181(3) -0.0982(5) 0.0675(16) Uani 0.707(3) 1 d D U P C 1
C2_1 C -0.0942(7) 0.6279(3) -0.1930(5) 0.082(2) Uani 0.707(3) 1 d D U P C 1
C3_1 C -0.1458(6) 0.6126(3) -0.0490(5) 0.085(2) Uani 0.707(3) 1 d D U P C 1
C4_1 C 0.0061(6) 0.5770(3) -0.0875(7) 0.087(2) Uani 0.707(3) 1 d D U P C 1
F1_2 F 0.4006(4) 0.6652(2) 0.0054(4) 0.0797(15) Uani 0.707(3) 1 d D U P C 1
F2_2 F 0.3964(4) 0.6664(2) -0.1283(4) 0.0805(15) Uani 0.707(3) 1 d D U P C 1
F3_2 F 0.3171(4) 0.61787(14) -0.0680(3) 0.0761(12) Uani 0.707(3) 1 d D U P C 1
F4_2 F 0.2221(4) 0.76773(16) -0.0717(4) 0.0779(14) Uani 0.707(3) 1 d D U P C 1
F5_2 F 0.3690(4) 0.74920(19) -0.0768(4) 0.0843(16) Uani 0.707(3) 1 d D U P C 1
F6_2 F 0.3092(5) 0.7414(2) 0.0364(5) 0.0781(16) Uani 0.707(3) 1 d D U P C 1
F7_2 F 0.1955(8) 0.6539(3) -0.2048(5) 0.090(2) Uani 0.707(3) 1 d D U P C 1
F8_2 F 0.2508(5) 0.7168(3) -0.2190(4) 0.0791(17) Uani 0.707(3) 1 d D U P C 1
F9_2 F 0.1172(3) 0.70668(19) -0.1732(3) 0.0777(13) Uani 0.707(3) 1 d D U P C 1
O1_2 O 0.1945(3) 0.67316(14) -0.0251(3) 0.0494(9) Uani 0.707(3) 1 d D U P C 1
C1_2 C 0.2531(5) 0.6904(2) -0.0761(4) 0.0549(13) Uani 0.707(3) 1 d D U P C 1
C2_2 C 0.3391(5) 0.6595(2) -0.0662(4) 0.0631(15) Uani 0.707(3) 1 d D U P C 1
C3_2 C 0.2881(5) 0.73805(19) -0.0465(4) 0.0602(14) Uani 0.707(3) 1 d D U P C 1
C4_2 C 0.2070(4) 0.6926(2) -0.1692(4) 0.0568(13) Uani 0.707(3) 1 d D U P C 1
F1_3 F 0.1256(5) 0.8016(2) 0.1000(6) 0.123(3) Uani 0.707(3) 1 d D U P C 1
F2_3 F -0.0125(6) 0.8344(3) 0.0849(6) 0.105(3) Uani 0.707(3) 1 d D U P C 1
F3_3 F 0.0751(7) 0.8194(3) -0.0205(6) 0.155(3) Uani 0.707(3) 1 d D U P C 1
F4_3 F -0.1486(7) 0.7735(3) 0.0974(6) 0.109(3) Uani 0.707(3) 1 d D U P C 1
F5_3 F -0.0859(4) 0.7094(2) 0.1034(4) 0.0949(17) Uani 0.707(3) 1 d D U P C 1
F6_3 F -0.0154(6) 0.7624(3) 0.1794(4) 0.120(2) Uani 0.707(3) 1 d D U P C 1
F7_3 F -0.0322(10) 0.7618(4) -0.1183(7) 0.106(3) Uani 0.707(3) 1 d D U P C 1
F8_3 F -0.1142(9) 0.8083(4) -0.0625(9) 0.135(4) Uani 0.707(3) 1 d D U P C 1
F9_3 F -0.1482(5) 0.7370(3) -0.0553(5) 0.119(2) Uani 0.707(3) 1 d D U P C 1
O1_3 O 0.0585(3) 0.73060(15) 0.0205(3) 0.0551(11) Uani 0.707(3) 1 d D U P C 1
C1_3 C -0.0091(6) 0.7619(3) 0.0295(5) 0.0689(16) Uani 0.707(3) 1 d D U P C 1
C2_3 C 0.0473(7) 0.8039(3) 0.0523(7) 0.106(3) Uani 0.707(3) 1 d D U P C 1
C3_3 C -0.0679(6) 0.7543(3) 0.1034(6) 0.099(2) Uani 0.707(3) 1 d D U P C 1
C4_3 C -0.0764(7) 0.7672(3) -0.0529(6) 0.088(2) Uani 0.707(3) 1 d D U P C 1
F1_4 F 0.2151(9) 0.7052(3) 0.1726(7) 0.098(3) Uani 0.707(3) 1 d D U P C 1
F2_4 F 0.2490(10) 0.6609(5) 0.2844(7) 0.189(5) Uani 0.707(3) 1 d D U P C 1
F3_4 F 0.1004(10) 0.6917(4) 0.2537(8) 0.135(4) Uani 0.707(3) 1 d D U P C 1
F4_4 F 0.2649(5) 0.5825(3) 0.2317(5) 0.103(2) Uani 0.707(3) 1 d D U P C 1
F5_4 F 0.2025(9) 0.5742(5) 0.1000(7) 0.135(4) Uani 0.707(3) 1 d D U P C 1
F6_4 F 0.3030(5) 0.6335(4) 0.1386(5) 0.115(3) Uani 0.707(3) 1 d D U P C 1
F7_4 F -0.0033(4) 0.6292(3) 0.2220(4) 0.097(2) Uani 0.707(3) 1 d D U P C 1
F8_4 F 0.1193(5) 0.6101(3) 0.3074(4) 0.121(2) Uani 0.707(3) 1 d D U P C 1
F9_4 F 0.0701(7) 0.5675(3) 0.1939(7) 0.126(3) Uani 0.707(3) 1 d D U P C 1
O1_4 O 0.0901(4) 0.6447(3) 0.0969(4) 0.0543(14) Uani 0.707(3) 1 d D U P C 1
C1_4 C 0.1431(6) 0.6343(3) 0.1703(5) 0.0672(16) Uani 0.707(3) 1 d D U P C 1
C2_4 C 0.1789(7) 0.6764(3) 0.2199(5) 0.095(2) Uani 0.707(3) 1 d D U P C 1
C3_4 C 0.2367(6) 0.6058(3) 0.1634(6) 0.095(2) Uani 0.707(3) 1 d D U P C 1
C4_4 C 0.0797(6) 0.6107(3) 0.2239(6) 0.101(2) Uani 0.707(3) 1 d D U P C 1
F1_5 F -0.1618(10) 0.7275(6) -0.0044(9) 0.100(4) Uani 0.293(3) 1 d D U P C 2
F2_5 F -0.1343(15) 0.7925(6) 0.0853(13) 0.116(6) Uani 0.293(3) 1 d D U P C 2
F3_5 F -0.1169(16) 0.7257(7) 0.1251(11) 0.144(6) Uani 0.293(3) 1 d D U P C 2
F4_5 F -0.052(2) 0.7537(8) -0.1185(15) 0.095(6) Uani 0.293(3) 1 d D U P C 2
F5_5 F 0.0308(9) 0.8128(4) -0.0774(7) 0.081(3) Uani 0.293(3) 1 d D U P C 2
F6_5 F -0.1230(11) 0.8066(6) -0.0608(12) 0.059(4) Uani 0.293(3) 1 d D U P C 2
F7_5 F 0.0416(11) 0.7827(4) 0.1678(8) 0.091(3) Uani 0.293(3) 1 d D U P C 2
F8_5 F 0.0274(18) 0.8355(5) 0.0768(17) 0.131(6) Uani 0.293(3) 1 d D U P C 2
F9_5 F 0.1364(12) 0.7837(9) 0.0842(17) 0.165(7) Uani 0.293(3) 1 d D U P C 2
O1_5 O 0.0205(11) 0.7188(4) 0.0407(10) 0.077(3) Uani 0.293(3) 1 d D U P C 2
C1_5 C -0.0138(11) 0.7607(5) 0.0293(10) 0.075(3) Uani 0.293(3) 1 d D U P C 2
C2_5 C -0.1103(11) 0.7498(6) 0.0564(10) 0.093(3) Uani 0.293(3) 1 d D U P C 2
C3_5 C -0.0380(10) 0.7841(5) -0.0596(9) 0.067(3) Uani 0.293(3) 1 d D U P C 2
C4_5 C 0.0415(12) 0.7930(5) 0.0916(10) 0.092(4) Uani 0.293(3) 1 d D U P C 2
F1_6 F 0.0940(13) 0.5564(6) 0.1683(15) 0.125(7) Uani 0.293(3) 1 d D U P C 2
F2_6 F 0.2263(12) 0.5739(7) 0.2508(10) 0.112(5) Uani 0.293(3) 1 d D U P C 2
F3_6 F 0.2183(18) 0.5741(9) 0.1125(13) 0.109(6) Uani 0.293(3) 1 d D U P C 2
F4_6 F 0.0866(16) 0.6336(6) 0.3076(9) 0.128(5) Uani 0.293(3) 1 d D U P C 2
F5_6 F 0.088(2) 0.6962(5) 0.243(2) 0.112(6) Uani 0.293(3) 1 d D U P C 2
F6_6 F -0.0147(12) 0.6441(8) 0.1940(14) 0.128(6) Uani 0.293(3) 1 d D U P C 2
F7_6 F 0.3105(13) 0.6375(9) 0.1728(13) 0.129(6) Uani 0.293(3) 1 d D U P C 2
F8_6 F 0.2608(9) 0.6705(4) 0.2778(7) 0.057(3) Uani 0.293(3) 1 d D U P C 2
F9_6 F 0.2297(16) 0.6991(6) 0.1547(14) 0.091(5) Uani 0.293(3) 1 d D U P C 2
O1_6 O 0.1190(12) 0.6400(6) 0.0876(8) 0.066(4) Uani 0.293(3) 1 d D U P C 2
C1_6 C 0.1462(11) 0.6325(5) 0.1728(9) 0.066(3) Uani 0.293(3) 1 d D U P C 2
C2_6 C 0.1660(11) 0.5844(4) 0.1753(9) 0.084(3) Uani 0.293(3) 1 d D U P C 2
C3_6 C 0.0761(11) 0.6503(5) 0.2336(9) 0.076(3) Uani 0.293(3) 1 d D U P C 2
C4_6 C 0.2408(10) 0.6599(5) 0.1928(8) 0.078(3) Uani 0.293(3) 1 d D U P C 2
F1_7 F 0.3568(15) 0.6655(6) 0.0169(13) 0.129(6) Uani 0.293(3) 1 d D U P C 2
F2_7 F 0.2802(17) 0.7327(8) 0.0392(16) 0.130(7) Uani 0.293(3) 1 d D U P C 2
F3_7 F 0.3832(16) 0.7342(7) -0.0413(15) 0.149(7) Uani 0.293(3) 1 d D U P C 2
F4_7 F 0.2884(15) 0.7200(9) -0.2041(13) 0.111(6) Uani 0.293(3) 1 d D U P C 2
F5_7 F 0.2484(17) 0.7686(6) -0.1029(13) 0.128(6) Uani 0.293(3) 1 d D U P C 2
F6_7 F 0.1422(13) 0.7265(8) -0.1919(13) 0.140(6) Uani 0.293(3) 1 d D U P C 2
F7_7 F 0.2530(13) 0.6180(4) -0.0660(11) 0.110(4) Uani 0.293(3) 1 d D U P C 2
F8_7 F 0.3639(11) 0.6500(6) -0.1206(13) 0.103(4) Uani 0.293(3) 1 d D U P C 2
F9_7 F 0.214(2) 0.6457(9) -0.1952(14) 0.102(6) Uani 0.293(3) 1 d D U P C 2
O1_7 O 0.1631(9) 0.6905(5) -0.0481(10) 0.083(3) Uani 0.293(3) 1 d D U P C 2
C1_7 C 0.2421(10) 0.6934(5) -0.0818(10) 0.076(3) Uani 0.293(3) 1 d D U P C 2
C2_7 C 0.3237(12) 0.7051(6) -0.0105(11) 0.107(4) Uani 0.293(3) 1 d D U P C 2
C3_7 C 0.2322(13) 0.7307(5) -0.1516(10) 0.099(3) Uani 0.293(3) 1 d D U P C 2
C4_7 C 0.2690(12) 0.6493(5) -0.1166(11) 0.099(3) Uani 0.293(3) 1 d D U P C 2
F1_8 F -0.0836(17) 0.6681(7) -0.2051(16) 0.130(6) Uani 0.293(3) 1 d D U P C 2
F2_8 F -0.161(2) 0.6069(12) -0.229(2) 0.124(7) Uani 0.293(3) 1 d D U P C 2
F3_8 F -0.004(2) 0.6100(10) -0.2235(19) 0.136(8) Uani 0.293(3) 1 d D U P C 2
F4_8 F -0.1540(16) 0.6110(10) 0.0169(12) 0.138(6) Uani 0.293(3) 1 d D U P C 2
F5_8 F -0.2151(17) 0.5804(8) -0.1044(16) 0.155(7) Uani 0.293(3) 1 d D U P C 2
F6_8 F -0.2015(17) 0.6540(8) -0.0924(17) 0.118(7) Uani 0.293(3) 1 d D U P C 2
F7_8 F 0.0683(13) 0.5664(7) -0.0799(18) 0.144(6) Uani 0.293(3) 1 d D U P C 2
F8_8 F -0.0618(19) 0.5401(9) -0.140(2) 0.162(9) Uani 0.293(3) 1 d D U P C 2
F9_8 F -0.040(2) 0.5520(9) -0.0042(16) 0.169(7) Uani 0.293(3) 1 d D U P C 2
O1_8 O -0.0040(16) 0.6430(6) -0.0534(14) 0.081(4) Uani 0.293(3) 1 d D U P C 2
C1_8 C -0.0637(12) 0.6140(5) -0.0954(11) 0.084(3) Uani 0.293(3) 1 d D U P C 2
C2_8 C -0.0783(17) 0.6264(7) -0.1888(12) 0.098(4) Uani 0.293(3) 1 d D U P C 2
C3_8 C -0.1661(14) 0.6153(7) -0.0643(13) 0.106(4) Uani 0.293(3) 1 d D U P C 2
C4_8 C -0.0223(15) 0.5678(6) -0.0800(15) 0.112(4) Uani 0.293(3) 1 d D U P C 2


_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 C5 2.644(4) . ?
Y1 C6 2.641(5) . ?
Y1 C7 2.623(5) . ?
Y1 C8 2.603(5) . ?
Y1 C9 2.633(4) . ?
Y1 C15 2.63(3) . ?
Y1 C16 2.612(13) . ?
Y1 C17 2.584(13) . ?
Y1 C18 2.544(16) . ?
Y1 C19 2.62(3) . ?
Y1 C16A 2.641(16) . ?
Y1 C17A 2.639(16) . ?
Al2 N1 2.028(4) . ?
Al2 C25 2.013(4) . ?
Al2 C26 1.969(4) . ?
Al2 C27 2.011(4) . ?
N1 C28 1.512(7) . ?
N1 C30 1.491(6) . ?
N1 C32 1.509(6) . ?
C5 C6 1.410(7) . ?
C5 C9 1.405(6) . ?
C5 C10 1.495(6) . ?
C6 C7 1.409(8) . ?
C6 C11 1.508(8) . ?
C7 C8 1.420(9) . ?
C7 C12 1.527(8) . ?
C8 C9 1.425(7) . ?
C8 C13 1.519(8) . ?
C9 C14 1.501(7) . ?
C28 C29 1.492(8) . ?
C30 C31 1.523(7) . ?
C32 C33 1.506(8) . ?
C15 C16 1.33(3) . ?
C15 C19 1.40(3) . ?
C15 C20 1.56(3) . ?
C16 C17 1.449(17) . ?
C16 C21 1.60(2) . ?
C17 C18 1.399(19) . ?
C17 C22 1.499(17) . ?
C18 C19 1.44(3) . ?
C18 C23 1.477(19) . ?
C19 C24 1.45(4) . ?
C15A C16A 1.49(4) . ?
C15A C19A 1.40(4) . ?
C15A C20A 1.44(4) . ?
C16A C17A 1.44(2) . ?
C16A C21A 1.48(2) . ?
C17A C18A 1.39(2) . ?
C17A C22A 1.52(2) . ?
C18A C19A 1.43(3) . ?
C18A C23A 1.53(2) . ?
C19A C24A 1.52(4) . ?
Cl1 C34 1.736(8) . ?
C34 C35 1.389(10) . ?
C34 C39 1.380(10) . ?
C35 C36 1.354(11) . ?
C36 C37 1.405(11) . ?
C37 C38 1.311(10) . ?
C38 C39 1.425(10) . ?
Al1 O1_1 1.706(5) . ?
Al1 O1_2 1.761(4) . ?
Al1 O1_3 1.734(4) . ?
Al1 O1_4 1.711(5) . ?
Al1 O1_5 1.709(10) . ?
Al1 O1_6 1.712(11) . ?
Al1 O1_7 1.628(9) . ?
Al1 O1_8 1.707(12) . ?
Cl2 C40 1.706(12) . ?
C43 C44 1.3900 . ?
C43 C42 1.3900 . ?
C44 C45 1.3900 . ?
C45 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
F1_1 C2_1 1.262(9) . ?
F2_1 C2_1 1.367(9) . ?
F3_1 C2_1 1.353(9) . ?
F4_1 C3_1 1.313(9) . ?
F5_1 C3_1 1.359(9) . ?
F6_1 C3_1 1.321(10) . ?
F7_1 C4_1 1.306(9) . ?
F8_1 C4_1 1.327(9) . ?
F9_1 C4_1 1.363(10) . ?
O1_1 C1_1 1.350(8) . ?
C1_1 C2_1 1.560(9) . ?
C1_1 C3_1 1.578(9) . ?
C1_1 C4_1 1.531(10) . ?
F1_2 C2_2 1.344(8) . ?
F2_2 C2_2 1.387(8) . ?
F3_2 C2_2 1.300(8) . ?
F4_2 C3_2 1.316(8) . ?
F5_2 C3_2 1.347(8) . ?
F6_2 C3_2 1.322(9) . ?
F7_2 C4_2 1.303(10) . ?
F8_2 C4_2 1.305(9) . ?
F9_2 C4_2 1.330(7) . ?
O1_2 C1_2 1.350(7) . ?
C1_2 C2_2 1.522(9) . ?
C1_2 C3_2 1.578(8) . ?
C1_2 C4_2 1.539(8) . ?
F1_3 C2_3 1.250(10) . ?
F2_3 C2_3 1.403(11) . ?
F3_3 C2_3 1.367(12) . ?
F4_3 C3_3 1.271(10) . ?
F5_3 C3_3 1.385(11) . ?
F6_3 C3_3 1.352(10) . ?
F7_3 C4_3 1.306(11) . ?
F8_3 C4_3 1.354(11) . ?
F9_3 C4_3 1.363(11) . ?
O1_3 C1_3 1.368(7) . ?
C1_3 C2_3 1.517(11) . ?
C1_3 C3_3 1.561(11) . ?
C1_3 C4_3 1.518(10) . ?
F1_4 C2_4 1.308(11) . ?
F2_4 C2_4 1.402(11) . ?
F3_4 C2_4 1.382(12) . ?
F4_4 C3_4 1.315(9) . ?
F5_4 C3_4 1.427(12) . ?
F6_4 C3_4 1.359(11) . ?
F7_4 C4_4 1.296(10) . ?
F8_4 C4_4 1.372(10) . ?
F9_4 C4_4 1.395(11) . ?
O1_4 C1_4 1.336(8) . ?
C1_4 C2_4 1.548(11) . ?
C1_4 C3_4 1.596(10) . ?
C1_4 C4_4 1.508(11) . ?
F1_5 C2_5 1.313(14) . ?
F2_5 C2_5 1.433(14) . ?
F3_5 C2_5 1.336(14) . ?
F4_5 C3_5 1.313(14) . ?
F5_5 C3_5 1.365(13) . ?
F6_5 C3_5 1.378(13) . ?
F7_5 C4_5 1.261(14) . ?
F8_5 C4_5 1.320(14) . ?
F9_5 C4_5 1.391(15) . ?
O1_5 C1_5 1.361(13) . ?
C1_5 C2_5 1.526(14) . ?
C1_5 C3_5 1.584(14) . ?
C1_5 C4_5 1.528(14) . ?
F1_6 C2_6 1.317(13) . ?
F2_6 C2_6 1.410(13) . ?
F3_6 C2_6 1.367(12) . ?
F4_6 C3_6 1.278(13) . ?
F5_6 C3_6 1.407(15) . ?
F6_6 C3_6 1.357(14) . ?
F7_6 C4_6 1.275(15) . ?
F8_6 C4_6 1.388(13) . ?
F9_6 C4_6 1.335(14) . ?
O1_6 C1_6 1.381(13) . ?
C1_6 C2_6 1.486(12) . ?
C1_6 C3_6 1.582(14) . ?
C1_6 C4_6 1.565(14) . ?
F1_7 C2_7 1.339(14) . ?
F2_7 C2_7 1.363(12) . ?
F3_7 C2_7 1.360(14) . ?
F4_7 C3_7 1.280(14) . ?
F5_7 C3_7 1.389(14) . ?
F6_7 C3_7 1.344(14) . ?
F7_7 C4_7 1.288(14) . ?
F8_7 C4_7 1.351(14) . ?
F9_7 C4_7 1.381(15) . ?
O1_7 C1_7 1.311(13) . ?
C1_7 C2_7 1.540(14) . ?
C1_7 C3_7 1.584(14) . ?
C1_7 C4_7 1.517(14) . ?
F1_8 C2_8 1.292(14) . ?
F2_8 C2_8 1.381(14) . ?
F3_8 C2_8 1.358(15) . ?
F4_8 C3_8 1.293(14) . ?
F5_8 C3_8 1.370(15) . ?
F6_8 C3_8 1.329(15) . ?
F7_8 C4_8 1.280(15) . ?
F8_8 C4_8 1.335(15) . ?
F9_8 C4_8 1.364(15) . ?
O1_8 C1_8 1.330(13) . ?
C1_8 C2_8 1.528(14) . ?
C1_8 C3_8 1.598(14) . ?
C1_8 C4_8 1.523(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Y1 C5 30.95(14) . . ?
C6 Y1 C16A 102.4(4) . . ?
C7 Y1 C5 51.22(15) . . ?
C7 Y1 C6 31.06(18) . . ?
C7 Y1 C9 51.99(17) . . ?
C7 Y1 C15 120.4(5) . . ?
C7 Y1 C16A 89.0(4) . . ?
C7 Y1 C17A 94.7(5) . . ?
C8 Y1 C5 51.38(14) . . ?
C8 Y1 C6 51.72(17) . . ?
C8 Y1 C7 31.5(2) . . ?
C8 Y1 C9 31.58(16) . . ?
C8 Y1 C15 125.4(7) . . ?
C8 Y1 C16 106.1(4) . . ?
C8 Y1 C19 156.0(6) . . ?
C8 Y1 C16A 108.4(4) . . ?
C8 Y1 C17A 124.2(5) . . ?
C9 Y1 C5 30.88(13) . . ?
C9 Y1 C6 51.62(15) . . ?
C9 Y1 C16A 139.1(4) . . ?
C9 Y1 C17A 142.9(4) . . ?
C15 Y1 C5 170.2(6) . . ?
C15 Y1 C6 139.3(6) . . ?
C15 Y1 C9 151.5(7) . . ?
C16 Y1 C5 140.9(4) . . ?
C16 Y1 C6 110.5(4) . . ?
C16 Y1 C7 92.2(4) . . ?
C16 Y1 C9 137.7(4) . . ?
C16 Y1 C15 29.5(6) . . ?
C16 Y1 C19 51.2(9) . . ?
C17 Y1 C5 119.6(3) . . ?
C17 Y1 C6 90.2(3) . . ?
C17 Y1 C7 86.7(4) . . ?
C17 Y1 C8 113.7(4) . . ?
C17 Y1 C9 138.1(3) . . ?
C17 Y1 C15 51.5(7) . . ?
C17 Y1 C16 32.4(4) . . ?
C17 Y1 C19 52.9(8) . . ?
C18 Y1 C5 124.0(4) . . ?
C18 Y1 C6 104.4(4) . . ?
C18 Y1 C7 113.5(5) . . ?
C18 Y1 C8 143.9(5) . . ?
C18 Y1 C9 154.5(4) . . ?
C18 Y1 C15 51.7(9) . . ?
C18 Y1 C16 52.1(5) . . ?
C18 Y1 C17 31.7(5) . . ?
C18 Y1 C19 32.4(6) . . ?
C19 Y1 C5 150.4(4) . . ?
C19 Y1 C6 136.8(6) . . ?
C19 Y1 C7 139.1(8) . . ?
C19 Y1 C9 168.9(8) . . ?
C19 Y1 C15 31.0(7) . . ?
C16A Y1 C5 133.3(4) . . ?
C17A Y1 C5 117.8(4) . . ?
C17A Y1 C6 91.6(4) . . ?
C17A Y1 C16A 31.6(5) . . ?
C25 Al2 N1 107.19(17) . . ?
C26 Al2 N1 109.15(18) . . ?
C26 Al2 C25 114.99(19) . . ?
C26 Al2 C27 113.11(19) . . ?
C27 Al2 N1 107.95(17) . . ?
C27 Al2 C25 104.05(17) . . ?
C28 N1 Al2 111.0(3) . . ?
C30 N1 Al2 107.4(3) . . ?
C30 N1 C28 108.9(4) . . ?
C30 N1 C32 111.3(4) . . ?
C32 N1 Al2 110.5(3) . . ?
C32 N1 C28 107.7(4) . . ?
C6 C5 Y1 74.4(2) . . ?
C6 C5 C10 125.1(5) . . ?
C9 C5 Y1 74.1(2) . . ?
C9 C5 C6 109.3(4) . . ?
C9 C5 C10 124.6(4) . . ?
C10 C5 Y1 127.0(3) . . ?
C5 C6 Y1 74.7(2) . . ?
C5 C6 C11 126.0(6) . . ?
C7 C6 Y1 73.8(3) . . ?
C7 C6 C5 107.7(5) . . ?
C7 C6 C11 125.3(6) . . ?
C11 C6 Y1 126.7(4) . . ?
C6 C7 Y1 75.2(3) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 C12 127.2(7) . . ?
C8 C7 Y1 73.5(3) . . ?
C8 C7 C12 123.3(7) . . ?
C12 C7 Y1 128.8(4) . . ?
C7 C8 Y1 75.0(3) . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 C13 126.2(6) . . ?
C9 C8 Y1 75.4(3) . . ?
C9 C8 C13 125.2(6) . . ?
C13 C8 Y1 122.0(3) . . ?
C5 C9 Y1 75.0(2) . . ?
C5 C9 C8 107.0(4) . . ?
C5 C9 C14 124.9(4) . . ?
C8 C9 Y1 73.0(3) . . ?
C8 C9 C14 127.7(5) . . ?
C14 C9 Y1 123.7(3) . . ?
Al2 C25 Y1 166.02(19) . . ?
Al2 C27 Y1 170.27(19) . 3_666 ?
C29 C28 N1 116.0(5) . . ?
N1 C30 C31 117.3(4) . . ?
C33 C32 N1 114.1(4) . . ?
C16 C15 Y1 74.7(15) . . ?
C16 C15 C19 111(3) . . ?
C16 C15 C20 125(2) . . ?
C19 C15 Y1 74.2(19) . . ?
C19 C15 C20 122(2) . . ?
C20 C15 Y1 127.0(17) . . ?
C15 C16 Y1 75.8(14) . . ?
C15 C16 C17 109(2) . . ?
C15 C16 C21 131(2) . . ?
C17 C16 Y1 72.7(7) . . ?
C17 C16 C21 119.5(16) . . ?
C21 C16 Y1 120.4(9) . . ?
C16 C17 Y1 74.9(8) . . ?
C16 C17 C22 132.5(16) . . ?
C18 C17 Y1 72.6(8) . . ?
C18 C17 C16 105.5(12) . . ?
C18 C17 C22 120.9(16) . . ?
C22 C17 Y1 126.7(8) . . ?
C17 C18 Y1 75.8(8) . . ?
C17 C18 C19 109.2(18) . . ?
C17 C18 C23 126.1(16) . . ?
C19 C18 Y1 76.6(15) . . ?
C19 C18 C23 124.6(18) . . ?
C23 C18 Y1 117.9(9) . . ?
C15 C19 Y1 74.8(19) . . ?
C15 C19 C18 105(3) . . ?
C15 C19 C24 128(2) . . ?
C18 C19 Y1 71.0(14) . . ?
C18 C19 C24 126.4(19) . . ?
C24 C19 Y1 124(2) . . ?
C16A C15A Y1 71.7(17) . . ?
C19A C15A Y1 73(2) . . ?
C19A C15A C16A 104(3) . . ?
C19A C15A C20A 129(3) . . ?
C20A C15A Y1 121(2) . . ?
C20A C15A C16A 127(2) . . ?
C15A C16A Y1 75.9(15) . . ?
C17A C16A Y1 74.1(9) . . ?
C17A C16A C15A 107(2) . . ?
C17A C16A C21A 132.3(18) . . ?
C21A C16A Y1 124.4(11) . . ?
C21A C16A C15A 120(2) . . ?
C16A C17A Y1 74.3(9) . . ?
C16A C17A C22A 127.7(19) . . ?
C18A C17A Y1 77.0(11) . . ?
C18A C17A C16A 109.5(15) . . ?
C18A C17A C22A 121.2(18) . . ?
C22A C17A Y1 126.8(11) . . ?
C17A C18A Y1 72.9(9) . . ?
C17A C18A C19A 107(2) . . ?
C17A C18A C23A 126.0(17) . . ?
C19A C18A Y1 73.4(19) . . ?
C19A C18A C23A 127(2) . . ?
C23A C18A Y1 124.2(11) . . ?
C15A C19A Y1 76(2) . . ?
C15A C19A C18A 112(4) . . ?
C15A C19A C24A 127(2) . . ?
C18A C19A Y1 75.7(17) . . ?
C18A C19A C24A 120(2) . . ?
C24A C19A Y1 124(2) . . ?
C35 C34 Cl1 120.8(6) . . ?
C39 C34 Cl1 119.5(6) . . ?
C39 C34 C35 119.7(7) . . ?
C36 C35 C34 119.1(7) . . ?
C35 C36 C37 121.6(8) . . ?
C38 C37 C36 119.8(8) . . ?
C37 C38 C39 120.5(7) . . ?
C34 C39 C38 119.3(7) . . ?
O1_1 Al1 O1_2 114.1(3) . . ?
O1_1 Al1 O1_3 109.0(3) . . ?
O1_1 Al1 O1_4 110.6(3) . . ?
O1_3 Al1 O1_2 104.7(2) . . ?
O1_4 Al1 O1_2 104.9(2) . . ?
O1_4 Al1 O1_3 113.6(3) . . ?
O1_5 Al1 O1_6 110.5(8) . . ?
O1_7 Al1 O1_5 112.1(8) . . ?
O1_7 Al1 O1_6 114.2(8) . . ?
O1_7 Al1 O1_8 111.4(11) . . ?
O1_8 Al1 O1_5 106.8(11) . . ?
O1_8 Al1 O1_6 101.2(10) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C40 C45 C44 120.0 . . ?
C45 C40 Cl2 123.9(6) . . ?
C45 C40 C41 120.0 . . ?
C41 C40 Cl2 116.1(6) . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C1_1 O1_1 Al1 146.5(6) . . ?
O1_1 C1_1 C2_1 106.2(6) . . ?
O1_1 C1_1 C3_1 107.4(6) . . ?
O1_1 C1_1 C4_1 111.2(6) . . ?
C2_1 C1_1 C3_1 109.4(6) . . ?
C4_1 C1_1 C2_1 111.8(7) . . ?
C4_1 C1_1 C3_1 110.6(7) . . ?
F1_1 C2_1 F2_1 111.1(9) . . ?
F1_1 C2_1 F3_1 106.9(8) . . ?
F1_1 C2_1 C1_1 113.2(7) . . ?
F2_1 C2_1 C1_1 109.8(9) . . ?
F3_1 C2_1 F2_1 106.7(9) . . ?
F3_1 C2_1 C1_1 108.9(8) . . ?
F4_1 C3_1 F5_1 108.6(7) . . ?
F4_1 C3_1 F6_1 107.6(8) . . ?
F4_1 C3_1 C1_1 112.0(6) . . ?
F5_1 C3_1 C1_1 109.5(7) . . ?
F6_1 C3_1 F5_1 106.7(7) . . ?
F6_1 C3_1 C1_1 112.2(7) . . ?
F7_1 C4_1 F8_1 105.6(7) . . ?
F7_1 C4_1 F9_1 106.3(8) . . ?
F7_1 C4_1 C1_1 112.4(7) . . ?
F8_1 C4_1 F9_1 106.2(8) . . ?
F8_1 C4_1 C1_1 113.9(8) . . ?
F9_1 C4_1 C1_1 111.8(7) . . ?
C1_2 O1_2 Al1 145.9(4) . . ?
O1_2 C1_2 C2_2 104.5(5) . . ?
O1_2 C1_2 C3_2 111.4(5) . . ?
O1_2 C1_2 C4_2 113.2(5) . . ?
C2_2 C1_2 C3_2 108.7(5) . . ?
C2_2 C1_2 C4_2 110.2(5) . . ?
C4_2 C1_2 C3_2 108.7(5) . . ?
F1_2 C2_2 F2_2 102.7(6) . . ?
F1_2 C2_2 C1_2 114.6(5) . . ?
F2_2 C2_2 C1_2 112.0(6) . . ?
F3_2 C2_2 F1_2 105.4(6) . . ?
F3_2 C2_2 F2_2 106.9(5) . . ?
F3_2 C2_2 C1_2 114.1(6) . . ?
F4_2 C3_2 F5_2 108.5(5) . . ?
F4_2 C3_2 F6_2 107.6(6) . . ?
F4_2 C3_2 C1_2 110.9(6) . . ?
F5_2 C3_2 C1_2 111.5(5) . . ?
F6_2 C3_2 F5_2 105.4(6) . . ?
F6_2 C3_2 C1_2 112.7(6) . . ?
F7_2 C4_2 F8_2 106.0(8) . . ?
F7_2 C4_2 F9_2 102.2(7) . . ?
F7_2 C4_2 C1_2 113.2(6) . . ?
F8_2 C4_2 F9_2 108.9(6) . . ?
F8_2 C4_2 C1_2 116.5(6) . . ?
F9_2 C4_2 C1_2 109.0(5) . . ?
C1_3 O1_3 Al1 145.7(5) . . ?
O1_3 C1_3 C2_3 104.9(7) . . ?
O1_3 C1_3 C3_3 115.8(7) . . ?
O1_3 C1_3 C4_3 109.8(6) . . ?
C2_3 C1_3 C3_3 105.1(7) . . ?
C2_3 C1_3 C4_3 111.1(7) . . ?
C4_3 C1_3 C3_3 109.9(7) . . ?
F1_3 C2_3 F2_3 109.5(8) . . ?
F1_3 C2_3 F3_3 101.6(10) . . ?
F1_3 C2_3 C1_3 119.2(9) . . ?
F2_3 C2_3 C1_3 108.6(8) . . ?
F3_3 C2_3 F2_3 110.8(9) . . ?
F3_3 C2_3 C1_3 106.8(8) . . ?
F4_3 C3_3 F5_3 106.7(8) . . ?
F4_3 C3_3 F6_3 110.7(9) . . ?
F4_3 C3_3 C1_3 116.5(8) . . ?
F5_3 C3_3 C1_3 105.2(7) . . ?
F6_3 C3_3 F5_3 104.7(8) . . ?
F6_3 C3_3 C1_3 112.0(8) . . ?
F7_3 C4_3 F8_3 104.5(10) . . ?
F7_3 C4_3 F9_3 109.6(9) . . ?
F7_3 C4_3 C1_3 111.9(9) . . ?
F8_3 C4_3 F9_3 109.5(9) . . ?
F8_3 C4_3 C1_3 112.4(9) . . ?
F9_3 C4_3 C1_3 108.8(7) . . ?
C1_4 O1_4 Al1 147.6(6) . . ?
O1_4 C1_4 C2_4 110.8(7) . . ?
O1_4 C1_4 C3_4 115.4(7) . . ?
O1_4 C1_4 C4_4 108.1(7) . . ?
C2_4 C1_4 C3_4 105.7(7) . . ?
C4_4 C1_4 C2_4 105.9(7) . . ?
C4_4 C1_4 C3_4 110.5(7) . . ?
F1_4 C2_4 F2_4 110.8(10) . . ?
F1_4 C2_4 F3_4 114.0(10) . . ?
F1_4 C2_4 C1_4 112.2(8) . . ?
F2_4 C2_4 C1_4 104.2(8) . . ?
F3_4 C2_4 F2_4 110.1(10) . . ?
F3_4 C2_4 C1_4 104.9(8) . . ?
F4_4 C3_4 F5_4 105.1(9) . . ?
F4_4 C3_4 F6_4 115.9(8) . . ?
F4_4 C3_4 C1_4 112.7(7) . . ?
F5_4 C3_4 C1_4 102.4(8) . . ?
F6_4 C3_4 F5_4 112.4(9) . . ?
F6_4 C3_4 C1_4 107.4(7) . . ?
F7_4 C4_4 F8_4 105.5(8) . . ?
F7_4 C4_4 F9_4 110.8(9) . . ?
F7_4 C4_4 C1_4 113.1(7) . . ?
F8_4 C4_4 F9_4 109.2(9) . . ?
F8_4 C4_4 C1_4 111.8(7) . . ?
F9_4 C4_4 C1_4 106.5(8) . . ?
C1_5 O1_5 Al1 149.7(13) . . ?
O1_5 C1_5 C2_5 94.2(11) . . ?
O1_5 C1_5 C3_5 124.4(13) . . ?
O1_5 C1_5 C4_5 111.8(12) . . ?
C2_5 C1_5 C3_5 105.6(11) . . ?
C2_5 C1_5 C4_5 110.2(12) . . ?
C4_5 C1_5 C3_5 108.8(11) . . ?
F1_5 C2_5 F2_5 124.9(16) . . ?
F1_5 C2_5 F3_5 103.4(15) . . ?
F1_5 C2_5 C1_5 108.8(12) . . ?
F2_5 C2_5 C1_5 99.2(12) . . ?
F3_5 C2_5 F2_5 100.2(14) . . ?
F3_5 C2_5 C1_5 121.8(15) . . ?
F4_5 C3_5 F5_5 109.3(16) . . ?
F4_5 C3_5 F6_5 107.6(16) . . ?
F4_5 C3_5 C1_5 108.8(15) . . ?
F5_5 C3_5 F6_5 109.1(12) . . ?
F5_5 C3_5 C1_5 114.0(11) . . ?
F6_5 C3_5 C1_5 107.9(12) . . ?
F7_5 C4_5 F8_5 113.2(17) . . ?
F7_5 C4_5 F9_5 99.7(16) . . ?
F7_5 C4_5 C1_5 113.8(13) . . ?
F8_5 C4_5 F9_5 107.7(17) . . ?
F8_5 C4_5 C1_5 117.3(15) . . ?
F9_5 C4_5 C1_5 102.8(13) . . ?
C1_6 O1_6 Al1 150.3(15) . . ?
O1_6 C1_6 C2_6 102.2(11) . . ?
O1_6 C1_6 C3_6 116.4(13) . . ?
O1_6 C1_6 C4_6 102.8(12) . . ?
C2_6 C1_6 C3_6 116.7(11) . . ?
C2_6 C1_6 C4_6 111.2(12) . . ?
C4_6 C1_6 C3_6 106.6(11) . . ?
F1_6 C2_6 F2_6 106.8(11) . . ?
F1_6 C2_6 F3_6 106.5(13) . . ?
F1_6 C2_6 C1_6 119.3(13) . . ?
F2_6 C2_6 C1_6 109.4(13) . . ?
F3_6 C2_6 F2_6 104.9(13) . . ?
F3_6 C2_6 C1_6 108.9(14) . . ?
F4_6 C3_6 F5_6 107.3(16) . . ?
F4_6 C3_6 F6_6 110.7(15) . . ?
F4_6 C3_6 C1_6 116.1(13) . . ?
F5_6 C3_6 C1_6 109.2(14) . . ?
F6_6 C3_6 F5_6 105.8(16) . . ?
F6_6 C3_6 C1_6 107.3(13) . . ?
F7_6 C4_6 F8_6 108.5(14) . . ?
F7_6 C4_6 F9_6 113.7(17) . . ?
F7_6 C4_6 C1_6 109.5(14) . . ?
F8_6 C4_6 C1_6 111.6(11) . . ?
F9_6 C4_6 F8_6 103.7(14) . . ?
F9_6 C4_6 C1_6 109.7(13) . . ?
C1_7 O1_7 Al1 164.1(13) . . ?
O1_7 C1_7 C2_7 107.4(13) . . ?
O1_7 C1_7 C3_7 110.2(12) . . ?
O1_7 C1_7 C4_7 111.5(13) . . ?
C2_7 C1_7 C3_7 109.8(11) . . ?
C4_7 C1_7 C2_7 106.0(11) . . ?
C4_7 C1_7 C3_7 111.8(11) . . ?
F1_7 C2_7 F2_7 121.7(18) . . ?
F1_7 C2_7 F3_7 119.7(17) . . ?
F1_7 C2_7 C1_7 102.9(13) . . ?
F2_7 C2_7 C1_7 102.9(14) . . ?
F3_7 C2_7 F2_7 99.8(15) . . ?
F3_7 C2_7 C1_7 108.4(14) . . ?
F4_7 C3_7 F5_7 120.9(17) . . ?
F4_7 C3_7 F6_7 107.1(16) . . ?
F4_7 C3_7 C1_7 106.4(15) . . ?
F5_7 C3_7 C1_7 101.7(13) . . ?
F6_7 C3_7 F5_7 114.4(17) . . ?
F6_7 C3_7 C1_7 104.5(13) . . ?
F7_7 C4_7 F8_7 108.0(15) . . ?
F7_7 C4_7 F9_7 113.0(17) . . ?
F7_7 C4_7 C1_7 109.9(13) . . ?
F8_7 C4_7 F9_7 112.4(18) . . ?
F8_7 C4_7 C1_7 107.8(13) . . ?
F9_7 C4_7 C1_7 105.5(14) . . ?
C1_8 O1_8 Al1 173.2(17) . . ?
O1_8 C1_8 C2_8 108.5(14) . . ?
O1_8 C1_8 C3_8 111.2(15) . . ?
O1_8 C1_8 C4_8 109.1(14) . . ?
C2_8 C1_8 C3_8 107.5(12) . . ?
C4_8 C1_8 C2_8 112.2(13) . . ?
C4_8 C1_8 C3_8 108.4(13) . . ?
F1_8 C2_8 F2_8 107.7(18) . . ?
F1_8 C2_8 F3_8 107.5(18) . . ?
F1_8 C2_8 C1_8 115.7(16) . . ?
F2_8 C2_8 C1_8 109.5(17) . . ?
F3_8 C2_8 F2_8 108.2(19) . . ?
F3_8 C2_8 C1_8 108.0(16) . . ?
F4_8 C3_8 F5_8 112.3(18) . . ?
F4_8 C3_8 F6_8 114.6(19) . . ?
F4_8 C3_8 C1_8 108.5(16) . . ?
F5_8 C3_8 C1_8 104.6(15) . . ?
F6_8 C3_8 F5_8 112.6(18) . . ?
F6_8 C3_8 C1_8 103.2(15) . . ?
F7_8 C4_8 F8_8 107.0(17) . . ?
F7_8 C4_8 F9_8 107.6(18) . . ?
F7_8 C4_8 C1_8 113.0(15) . . ?
F8_8 C4_8 F9_8 108.1(18) . . ?
F8_8 C4_8 C1_8 110.5(17) . . ?
F9_8 C4_8 C1_8 110.5(15) . . ?

_olex2_exptl_crystal_mounting_method 'In fomblin oil on micromount'
_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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_YCpMe5_Me4Al
_database_code_depnum_ccdc_archive 'CCDC 1964118'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   rdpm12
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 0.5s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   2/05/17
_manchester_internal_process_user CAPG
_manchester_internal_process_date 2/05/17
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 2/05/17
_manchester_internal_refinement_user CAPG/FO
_manchester_internal_refinement_date 25/10/19
_manchester_internal_validation_user FO
_manchester_internal_validation_date 25/10/19
_manchester_internal_archive_date 25/10/19

_refine_special_details          
;
Disorder was located at toluene molecule C32-C38. This was modelled as two 
molecules rotated slightly compared to each other, and these were refined 
competetively converging at a ratio of 0.767(7):0.233(7) (FVAR 2). The C6 
rings of these toluene molecules were restrained to be approximately hexagonal 
(AFIX66), and similarity restraints were applied to theADPs of the C atoms were restrained. Finally the 1,2 C-C distances of the methyl group positions 
were restrained.
;

_audit_creation_date             2019-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H84 Al2 Y2, 2(C14 H16)'
_chemical_formula_sum            'C76 H116 Al2 Y2'
_chemical_formula_weight         1261.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 Y Al'
_chemical_oxdiff_usercomment     FO/CAPG/DPM
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2354(3)
_cell_length_b                   12.4540(3)
_cell_length_c                   14.8193(2)
_cell_angle_alpha                103.8942(17)
_cell_angle_beta                 100.2987(17)
_cell_angle_gamma                111.860(2)
_cell_volume                     1783.51(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19332
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0560
_cell_measurement_theta_min      4.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 9 0.1546
3 -3 8 0.1314
4 3 2 0.1511
1 -4 -7 0.1483
6 1 -6 0.2342
2 4 2 0.1634
-5 1 8 0.2369
2 -8 0 0.1722
6 -6 -1 0.1299
-7 6 1 0.1906
-1 -7 0 0.2030
-5 -2 -2 0.2009
-2 2 -8 0.2012
1 5 -9 0.2723
4 -6 -5 0.1389

_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.339
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0610 -4.6729 8.9530 0.3065 0.9319 0.1942
3.0684 -2.6321 7.9524 0.3868 0.8478 -0.4084
4.0324 3.1827 1.9832 0.0470 0.2374 -0.9887
0.9575 -4.2566 -6.9705 0.4644 -0.7348 0.6405
5.9879 0.9187 -5.9834 0.4390 -0.5926 -0.6768
2.0229 4.1379 1.9883 -0.1851 0.2283 -0.8324
-4.9697 1.1885 7.9726 -0.5416 0.8114 0.2167
2.0097 -7.9784 -0.0094 0.7879 -0.0047 0.6676
6.0218 -5.9136 -1.0121 0.9446 -0.0832 -0.0719
-7.0266 5.8896 1.0143 -1.0209 0.0777 0.2089
-1.0046 -7.0474 -0.0021 0.4795 -0.0194 0.9609
-5.0372 -2.2035 -1.9804 -0.2028 -0.2409 1.0080
-2.0636 1.6529 -7.9553 -0.2310 -0.8443 0.3891
0.9438 4.6969 -8.9552 -0.2301 -0.9264 -0.3312
3.9853 -6.1146 -4.9882 0.8321 -0.5129 0.3773

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24477
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -71.00   0.50    0.50    --  -46.60 -50.00 -34.75   94
  2  ω   -127.00 -96.00   0.50    0.50    --  -46.60 -38.00   0.00   62
  3  ω    -33.00  -7.00   0.50    0.50    --  -46.60  57.00-120.00   52
  4  ω    -64.00 -15.00   0.50    0.50    --  -46.60 -50.00 -34.75   98
  5  ω   -122.00 -10.00   0.50    0.50    --  -46.60 -76.00 -90.00  224
  6  ω   -108.00 -14.00   0.50    0.50    --  -46.60 -45.00 117.44  188
  7  ω    -89.00 -10.00   0.50    0.50    --  -46.60 -38.00   0.00  158
  8  ω     11.00  39.00   0.50    0.50    --  -46.60  57.00-120.00   56
  9  ω   -169.00-102.00   0.50    0.50    -- -107.20 -62.00 -85.97  134
 10  ω   -146.00-121.00   0.50    0.50    -- -107.20  76.00-150.00   50
 11  ω    -52.00 -26.00   0.50    0.50    -- -107.20  38.00 150.00   52
 12  ω    -75.00 -49.00   0.50    0.50    -- -107.20  76.00-150.00   52
 13  ω   -105.00 -68.00   0.50    0.50    -- -107.20  57.00  60.00   74
 14  ω   -146.00 -24.00   0.50    0.50    -- -107.20  76.00 -90.00  244
 15  ω   -146.00 -19.00   0.50    0.50    -- -107.20  76.00 -30.00  254
 16  ω   -141.00 -18.00   0.50    0.50    -- -107.20  76.00  30.00  246
 17  ω   -134.00 -73.00   0.50    0.50    -- -107.20  38.00 150.00  122
 18  ω   -189.00 -75.00   0.50    0.50    -- -107.20 -47.00-139.73  228
 19  ω   -195.00 -74.00   0.50    0.50    -- -107.20 -60.00 165.16  242
 20  ω   -104.00 -52.00   0.50    0.50    -- -107.20  76.00 120.00  104
 21  ω   -191.00-152.00   0.50    0.50    -- -107.20 -44.00 152.07   78
 22  ω   -103.00 -77.00   0.50    0.50    -- -107.20  76.00   0.00   52
 23  ω   -145.00 -52.00   0.50    0.50    -- -107.20  76.00-120.00  186
 24  ω   -197.00 -76.00   0.50    0.50    -- -107.20 -54.00 -59.51  242
 25  ω   -188.00-132.00   0.50    0.50    -- -107.20 -57.00   0.00  112
 26  ω   -181.00-147.00   0.50    0.50    -- -107.20 -42.00  92.17   68
 27  ω   -162.00-136.00   0.50    0.50    -- -107.20 -50.00-113.50   52
 28  ω   -130.00 -83.00   0.50    0.50    -- -107.20  76.00-180.00   94
 29  ω    -73.00 -35.00   0.50    0.50    -- -107.20  76.00-180.00   76
 30  ω   -101.00 -64.00   0.50    0.50    -- -107.20  76.00  60.00   74
 31  ω   -112.00 -19.00   0.50    0.50    -- -107.20  76.00  90.00  186
 32  ω   -129.00 -74.00   0.50    0.50    -- -107.20 -73.00 111.77  110
 33  ω   -197.00 -68.00   0.50    0.50    -- -107.20 -31.00-173.57  258
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0778622000
_diffrn_orient_matrix_UB_12      -0.0791377000
_diffrn_orient_matrix_UB_13      -0.0076017000
_diffrn_orient_matrix_UB_21      0.0057021000
_diffrn_orient_matrix_UB_22      0.0019030000
_diffrn_orient_matrix_UB_23      0.1050422000
_diffrn_orient_matrix_UB_31      -0.1336187000
_diffrn_orient_matrix_UB_32      -0.1172890000
_diffrn_orient_matrix_UB_33      -0.0386206000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6370
_reflns_number_total             6466
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.143
_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)+(0.0627P)²+3.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1280

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38A \\sim C33A \\sim C36A \\sim C37A \\sim C32A \\sim C33B \\sim C38B \\sim
C37B \\sim C36B \\sim C35B \\sim C34A \\sim C35A \\sim C32B \\sim C34B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(C38B)=Sof(H38B)=
 Sof(C37B)=Sof(H37B)=Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=
 Sof(H34B)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C30(H30), C28(H28), C29(H29), C38A(H38A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38B(H38B), C37B(H37B), C36B(H36B),
 C35B(H35B), C34B(H34B)
5.b Fitted hexagon refined as free rotating group:
 C38A(C33A,C34A,C35A,C36A,C37A), C33B(C38B,C37B,C36B,C35B,C34B)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C),
  C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26204(3) 0.27992(2) 0.15779(2) 0.01871(11) Uani 1 1 d . . . . .
Al1 Al 0.20980(9) -0.10823(9) -0.02627(7) 0.0218(2) Uani 1 1 d . . . . .
C5 C 0.4490(3) 0.4450(3) 0.1139(3) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.3535(3) 0.4920(3) 0.1288(2) 0.0242(7) Uani 1 1 d . . . . .
C4 C 0.3861(4) 0.3398(3) 0.0284(3) 0.0280(7) Uani 1 1 d . . . . .
C2 C 0.2338(3) 0.4161(3) 0.0521(2) 0.0243(7) Uani 1 1 d . . . . .
C14 C 0.4036(4) 0.2659(3) 0.3130(2) 0.0283(7) Uani 1 1 d . . . . .
C23 C 0.2548(4) -0.1944(3) 0.0613(3) 0.0330(8) Uani 1 1 d . . . . .
H23A H 0.244818 -0.273046 0.022994 0.049 Uiso 1 1 calc R U . . .
H23B H 0.195375 -0.205742 0.100971 0.049 Uiso 1 1 calc R U . . .
H23C H 0.345866 -0.146300 0.102205 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3784(4) 0.6113(3) 0.2021(3) 0.0318(8) Uani 1 1 d . . . . .
H6A H 0.309952 0.596790 0.234348 0.048 Uiso 1 1 calc R U . . .
H6B H 0.376493 0.668755 0.169492 0.048 Uiso 1 1 calc R U . . .
H6C H 0.464767 0.644190 0.249339 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2526(4) 0.3223(3) -0.0098(2) 0.0257(7) Uani 1 1 d . . . . .
C7 C 0.1122(4) 0.4417(3) 0.0343(3) 0.0340(8) Uani 1 1 d . . . . .
H7A H 0.033618 0.366114 -0.001550 0.051 Uiso 1 1 calc R U . . .
H7B H 0.123389 0.496739 -0.002465 0.051 Uiso 1 1 calc R U . . .
H7C H 0.102313 0.478570 0.095541 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4134(3) 0.3851(3) 0.3411(2) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.1542(4) 0.2299(3) -0.1057(3) 0.0353(8) Uani 1 1 d . . . . .
H8A H 0.164026 0.154848 -0.116886 0.053 Uiso 1 1 calc R U . . .
H8B H 0.171350 0.261823 -0.157228 0.053 Uiso 1 1 calc R U . . .
H8C H 0.064329 0.213990 -0.103903 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2851(4) 0.3774(4) 0.3432(2) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.5431(4) 0.5021(4) 0.3797(3) 0.0371(9) Uani 1 1 d . . . . .
H20A H 0.611399 0.486473 0.356364 0.056 Uiso 1 1 calc R U . . .
H20B H 0.570954 0.529959 0.449609 0.056 Uiso 1 1 calc R U . . .
H20C H 0.529011 0.564160 0.357691 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5977(4) 0.5067(4) 0.1652(3) 0.0389(9) Uani 1 1 d . . . . .
H10A H 0.619696 0.581790 0.215702 0.058 Uiso 1 1 calc R U . . .
H10B H 0.646065 0.524540 0.119272 0.058 Uiso 1 1 calc R U . . .
H10C H 0.622127 0.453157 0.193190 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3081(4) -0.0981(4) -0.1251(3) 0.0382(9) Uani 1 1 d . . . . .
H24A H 0.402788 -0.051710 -0.092928 0.057 Uiso 1 1 calc R U . . .
H24B H 0.278926 -0.058333 -0.166360 0.057 Uiso 1 1 calc R U . . .
H24C H 0.290092 -0.179399 -0.163759 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1969(4) 0.2525(4) 0.3185(3) 0.0342(8) Uani 1 1 d . . . . .
C13 C 0.2686(4) 0.1823(3) 0.2991(3) 0.0327(8) Uani 1 1 d . . . . .
C31 C 0.7053(4) 0.9106(4) 0.3233(3) 0.0397(9) Uani 1 1 d . . . . .
H31 H 0.755950 0.928068 0.280953 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4571(5) 0.2718(4) -0.0184(3) 0.0431(10) Uani 1 1 d . . . . .
H9A H 0.509467 0.254760 0.030077 0.065 Uiso 1 1 calc R U . . .
H9B H 0.515192 0.321133 -0.047631 0.065 Uiso 1 1 calc R U . . .
H9C H 0.392118 0.195948 -0.067542 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2530(5) 0.4848(5) 0.3801(3) 0.0456(11) Uani 1 1 d . . . . .
H16A H 0.329130 0.560124 0.390471 0.068 Uiso 1 1 calc R U . . .
H16B H 0.232638 0.485169 0.440356 0.068 Uiso 1 1 calc R U . . .
H16C H 0.177004 0.477068 0.332879 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5186(5) 0.2314(5) 0.3068(3) 0.0452(10) Uani 1 1 d . . . . .
H19A H 0.483192 0.144862 0.272740 0.068 Uiso 1 1 calc R U . . .
H19B H 0.573925 0.251116 0.371269 0.068 Uiso 1 1 calc R U . . .
H19C H 0.571335 0.276258 0.272398 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6635(6) 0.8340(4) 0.4513(3) 0.0527(13) Uani 1 1 d . . . . .
H27 H 0.685268 0.798644 0.496464 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7426(5) 0.8611(4) 0.3910(3) 0.0445(10) Uani 1 1 d . . . . .
C30 C 0.5942(5) 0.9349(4) 0.3170(3) 0.0415(9) Uani 1 1 d . . . . .
H30 H 0.570764 0.968150 0.270697 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5528(6) 0.8584(4) 0.4458(3) 0.0550(13) Uani 1 1 d . . . . .
H28 H 0.501073 0.839999 0.487257 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5189(5) 0.9104(4) 0.3786(4) 0.0495(11) Uani 1 1 d . . . . .
H29 H 0.445283 0.928362 0.375403 0.059 Uiso 1 1 calc R U . . .
C38A C -0.0144(6) 0.5841(5) 0.4114(3) 0.0511(15) Uani 0.767(7) 1 d G U P A 1
H38A H -0.027105 0.574592 0.469800 0.061 Uiso 0.767(7) 1 calc R U P A 1
C33A C 0.0855(5) 0.6918(4) 0.4117(3) 0.0554(15) Uani 0.767(7) 1 d DG U P A 1
C34A C 0.1045(5) 0.7061(4) 0.3244(4) 0.0565(15) Uani 0.767(7) 1 d G U P A 1
H34A H 0.171357 0.778105 0.324656 0.068 Uiso 0.767(7) 1 calc R U P A 1
C35A C 0.0235(6) 0.6127(5) 0.2368(3) 0.0591(16) Uani 0.767(7) 1 d G U P A 1
H35A H 0.036202 0.622225 0.178332 0.071 Uiso 0.767(7) 1 calc R U P A 1
C36A C -0.0764(5) 0.5050(5) 0.2364(3) 0.070(2) Uani 0.767(7) 1 d G U P A 1
H36A H -0.130607 0.442529 0.177741 0.083 Uiso 0.767(7) 1 calc R U P A 1
C37A C -0.0954(4) 0.4907(4) 0.3237(4) 0.0647(17) Uani 0.767(7) 1 d G U P A 1
H37A H -0.162263 0.418710 0.323474 0.078 Uiso 0.767(7) 1 calc R U P A 1
C18 C 0.2166(6) 0.0464(4) 0.2810(3) 0.0562(14) Uani 1 1 d . . . . .
H18A H 0.124077 0.005489 0.242352 0.084 Uiso 1 1 calc R U . . .
H18B H 0.224363 0.031969 0.342116 0.084 Uiso 1 1 calc R U . . .
H18C H 0.268345 0.015115 0.247039 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0558(4) 0.2071(6) 0.3267(3) 0.0567(13) Uani 1 1 d . . . . .
H17A H 0.013553 0.254259 0.304545 0.085 Uiso 1 1 calc R U . . .
H17B H 0.058958 0.216159 0.393354 0.085 Uiso 1 1 calc R U . . .
H17C H 0.005177 0.122088 0.287276 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8631(6) 0.8340(6) 0.3957(4) 0.0736(18) Uani 1 1 d . . . . .
H25A H 0.927818 0.880736 0.458796 0.110 Uiso 1 1 calc R U . . .
H25B H 0.902616 0.856055 0.346664 0.110 Uiso 1 1 calc R U . . .
H25C H 0.835694 0.747982 0.384722 0.110 Uiso 1 1 calc R U . . .
C32A C 0.1726(7) 0.7900(8) 0.4996(6) 0.0688(19) Uani 0.767(7) 1 d D U P A 1
H32A H 0.157442 0.861292 0.501356 0.103 Uiso 0.767(7) 1 calc R U P A 1
H32B H 0.264310 0.808611 0.502162 0.103 Uiso 0.767(7) 1 calc R U P A 1
H32C H 0.154494 0.766032 0.554500 0.103 Uiso 0.767(7) 1 calc R U P A 1
C32B C 0.186(2) 0.8079(18) 0.4258(19) 0.062(3) Uani 0.233(7) 1 d D U P A 2
H32D H 0.153887 0.866605 0.452273 0.094 Uiso 0.233(7) 1 calc R U P A 2
H32E H 0.221404 0.827341 0.374601 0.094 Uiso 0.233(7) 1 calc R U P A 2
H32F H 0.254512 0.810431 0.476146 0.094 Uiso 0.233(7) 1 calc R U P A 2
C33B C 0.0786(19) 0.6898(14) 0.3883(13) 0.064(3) Uani 0.233(7) 1 d DG U P A 2
C38B C 0.010(2) 0.6089(19) 0.4315(9) 0.054(3) Uani 0.233(7) 1 d G U P A 2
H38B H 0.029174 0.632814 0.498932 0.065 Uiso 0.233(7) 1 calc R U P A 2
C37B C -0.0888(17) 0.4922(16) 0.3739(14) 0.062(4) Uani 0.233(7) 1 d G U P A 2
H37B H -0.135046 0.438110 0.402851 0.074 Uiso 0.233(7) 1 calc R U P A 2
C36B C -0.1182(16) 0.4565(13) 0.2732(13) 0.063(4) Uani 0.233(7) 1 d G U P A 2
H36B H -0.183996 0.378424 0.234671 0.075 Uiso 0.233(7) 1 calc R U P A 2
C35B C -0.049(2) 0.537(2) 0.2300(9) 0.065(3) Uani 0.233(7) 1 d G U P A 2
H35B H -0.068726 0.513440 0.162570 0.078 Uiso 0.233(7) 1 calc R U P A 2
C34B C 0.0493(19) 0.6540(18) 0.2876(14) 0.058(3) Uani 0.233(7) 1 d G U P A 2
H34B H 0.095495 0.708144 0.258649 0.069 Uiso 0.233(7) 1 calc R U P A 2
C21 C 0.2408(3) 0.0616(3) 0.0568(2) 0.0235(7) Uani 1 1 d . . . . .
H21A H 0.183769 0.053205 0.098309 0.035 Uiso 1 1 calc R U . . .
H21B H 0.220259 0.104725 0.015275 0.035 Uiso 1 1 calc R U . . .
H21C H 0.333065 0.106808 0.096035 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0070(3) -0.1845(3) -0.0925(2) 0.0250(7) Uani 1 1 d . . . . .
H22A H -0.020979 -0.264243 -0.139061 0.037 Uiso 1 1 calc R U . . .
H22B H -0.013408 -0.132807 -0.125218 0.037 Uiso 1 1 calc R U . . .
H22C H -0.039586 -0.192177 -0.044384 0.037 Uiso 1 1 calc R U . . .


_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 C5 2.642(3) . ?
Y1 C1 2.627(3) . ?
Y1 C4 2.654(3) . ?
Y1 C2 2.633(3) . ?
Y1 C14 2.634(3) . ?
Y1 C3 2.653(3) . ?
Y1 C15 2.640(3) . ?
Y1 C11 2.645(3) . ?
Y1 C12 2.675(4) . ?
Y1 C13 2.665(3) . ?
Al1 C23 1.982(4) . ?
Al1 C24 1.986(4) . ?
Al1 C21 2.039(3) . ?
Al1 C22 2.049(3) . ?
C5 C1 1.426(5) . ?
C5 C4 1.419(5) . ?
C5 C10 1.506(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.507(5) . ?
C4 C3 1.418(5) . ?
C4 C9 1.501(5) . ?
C2 C3 1.411(5) . ?
C2 C7 1.508(5) . ?
C14 C15 1.398(5) . ?
C14 C13 1.427(5) . ?
C14 C19 1.517(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 C8 1.507(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 C11 1.415(5) . ?
C15 C20 1.514(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.408(6) . ?
C11 C16 1.515(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C12 C13 1.409(6) . ?
C12 C17 1.510(5) . ?
C13 C18 1.506(6) . ?
C31 H31 0.9300 . ?
C31 C26 1.380(6) . ?
C31 C30 1.383(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.381(7) . ?
C27 C28 1.379(8) . ?
C26 C25 1.506(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.364(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(8) . ?
C29 H29 0.9300 . ?
C38A H38A 0.9300 . ?
C38A C33A 1.3900 . ?
C38A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A C32A 1.427(8) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C32B C33B 1.403(17) . ?
C33B C38B 1.3900 . ?
C33B C34B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C37B 1.3900 . ?
C37B H37B 0.9300 . ?
C37B C36B 1.3900 . ?
C36B H36B 0.9300 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Y1 C4 31.09(11) . . ?
C5 Y1 C3 51.34(11) . . ?
C5 Y1 C11 107.18(12) . . ?
C5 Y1 C12 137.05(12) . . ?
C5 Y1 C13 133.15(11) . . ?
C1 Y1 C5 31.40(10) . . ?
C1 Y1 C4 51.69(11) . . ?
C1 Y1 C2 31.07(11) . . ?
C1 Y1 C14 116.52(11) . . ?
C1 Y1 C3 51.55(10) . . ?
C1 Y1 C15 90.73(11) . . ?
C1 Y1 C11 94.38(11) . . ?
C1 Y1 C12 123.39(12) . . ?
C1 Y1 C13 141.46(11) . . ?
C4 Y1 C12 166.07(12) . . ?
C4 Y1 C13 142.87(12) . . ?
C2 Y1 C5 51.30(10) . . ?
C2 Y1 C4 51.20(10) . . ?
C2 Y1 C14 147.57(11) . . ?
C2 Y1 C3 30.96(11) . . ?
C2 Y1 C15 120.00(11) . . ?
C2 Y1 C11 113.55(11) . . ?
C2 Y1 C12 133.26(12) . . ?
C2 Y1 C13 163.50(12) . . ?
C14 Y1 C5 101.92(11) . . ?
C14 Y1 C4 117.18(11) . . ?
C14 Y1 C3 148.17(11) . . ?
C14 Y1 C15 30.74(11) . . ?
C14 Y1 C11 51.12(11) . . ?
C14 Y1 C12 50.95(11) . . ?
C14 Y1 C13 31.23(12) . . ?
C3 Y1 C4 30.99(11) . . ?
C3 Y1 C12 160.17(11) . . ?
C3 Y1 C13 165.08(11) . . ?
C15 Y1 C5 88.25(11) . . ?
C15 Y1 C4 115.26(11) . . ?
C15 Y1 C3 138.87(11) . . ?
C15 Y1 C11 31.06(11) . . ?
C15 Y1 C12 50.87(11) . . ?
C15 Y1 C13 51.12(11) . . ?
C11 Y1 C4 138.19(12) . . ?
C11 Y1 C3 143.93(11) . . ?
C11 Y1 C12 30.70(12) . . ?
C11 Y1 C13 50.97(12) . . ?
C13 Y1 C12 30.59(12) . . ?
C23 Al1 C24 113.98(18) . . ?
C23 Al1 C21 108.60(15) . . ?
C23 Al1 C22 111.33(15) . . ?
C24 Al1 C21 111.49(16) . . ?
C24 Al1 C22 110.24(16) . . ?
C21 Al1 C22 100.38(14) . . ?
C1 C5 Y1 73.72(19) . . ?
C1 C5 C10 127.2(3) . . ?
C4 C5 Y1 74.93(19) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 C10 123.7(3) . . ?
C10 C5 Y1 126.5(2) . . ?
C5 C1 Y1 74.87(18) . . ?
C5 C1 C6 127.4(3) . . ?
C2 C1 Y1 74.70(18) . . ?
C2 C1 C5 107.3(3) . . ?
C2 C1 C6 124.6(3) . . ?
C6 C1 Y1 123.5(2) . . ?
C5 C4 Y1 73.98(19) . . ?
C5 C4 C9 124.6(4) . . ?
C3 C4 Y1 74.46(19) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 C9 127.1(4) . . ?
C9 C4 Y1 123.7(2) . . ?
C1 C2 Y1 74.24(18) . . ?
C1 C2 C3 109.0(3) . . ?
C1 C2 C7 124.4(3) . . ?
C3 C2 Y1 75.30(18) . . ?
C3 C2 C7 126.2(3) . . ?
C7 C2 Y1 122.2(2) . . ?
C15 C14 Y1 74.85(19) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 126.1(4) . . ?
C13 C14 Y1 75.6(2) . . ?
C13 C14 C19 125.5(4) . . ?
C19 C14 Y1 119.8(2) . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3 Y1 74.55(19) . . ?
C4 C3 C8 126.1(3) . . ?
C2 C3 Y1 73.74(19) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 125.8(3) . . ?
C8 C3 Y1 123.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 Y1 74.40(19) . . ?
C14 C15 C11 108.1(3) . . ?
C14 C15 C20 125.5(3) . . ?
C11 C15 Y1 74.70(19) . . ?
C11 C15 C20 125.6(3) . . ?
C20 C15 Y1 125.1(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C11 Y1 74.24(19) . . ?
C15 C11 C16 125.9(4) . . ?
C12 C11 Y1 75.8(2) . . ?
C12 C11 C15 107.9(3) . . ?
C12 C11 C16 125.6(4) . . ?
C16 C11 Y1 122.9(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 Y1 73.5(2) . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 C17 124.1(4) . . ?
C13 C12 Y1 74.3(2) . . ?
C13 C12 C17 126.9(4) . . ?
C17 C12 Y1 124.9(3) . . ?
C14 C13 Y1 73.19(19) . . ?
C14 C13 C18 126.5(4) . . ?
C12 C13 Y1 75.1(2) . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 C18 125.7(4) . . ?
C18 C13 Y1 123.8(3) . . ?
C26 C31 H31 119.3 . . ?
C26 C31 C30 121.3(4) . . ?
C30 C31 H31 119.3 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C31 C26 C27 117.8(4) . . ?
C31 C26 C25 120.4(5) . . ?
C27 C26 C25 121.8(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C33A C38A H38A 120.0 . . ?
C33A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C33A C32A 122.3(5) . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 117.6(5) . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33A C32A H32A 109.5 . . ?
C33A C32A H32B 109.5 . . ?
C33A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B C32B H32D 109.5 . . ?
C33B C32B H32E 109.5 . . ?
C33B C32B H32F 109.5 . . ?
C38B C33B C32B 133.2(18) . . ?
C38B C33B C34B 120.0 . . ?
C34B C33B C32B 106.7(18) . . ?
C33B C38B H38B 120.0 . . ?
C33B C38B C37B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
Al1 C21 H21A 109.5 . . ?
Al1 C21 H21B 109.5 . . ?
Al1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Y1 C22 H22A 74.6 2 . ?
Y1 C22 H22B 73.6 2 . ?
Y1 C22 H22C 63.7 2 . ?
Al1 C22 Y1 173.11(17) . 2 ?
Al1 C22 H22A 109.5 . . ?
Al1 C22 H22B 109.5 . . ?
Al1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
Y1 C5 C1 C2 -68.2(2) . . . . ?
Y1 C5 C1 C6 120.9(3) . . . . ?
Y1 C5 C4 C3 67.3(2) . . . . ?
Y1 C5 C4 C9 -120.2(3) . . . . ?
Y1 C1 C2 C3 -67.9(2) . . . . ?
Y1 C1 C2 C7 118.6(3) . . . . ?
Y1 C4 C3 C2 66.8(2) . . . . ?
Y1 C4 C3 C8 -120.0(3) . . . . ?
Y1 C2 C3 C4 -67.4(2) . . . . ?
Y1 C2 C3 C8 119.4(3) . . . . ?
Y1 C14 C15 C11 67.7(2) . . . . ?
Y1 C14 C15 C20 -122.2(3) . . . . ?
Y1 C14 C13 C12 -68.0(2) . . . . ?
Y1 C14 C13 C18 119.9(4) . . . . ?
Y1 C15 C11 C12 69.0(2) . . . . ?
Y1 C15 C11 C16 -119.5(4) . . . . ?
Y1 C11 C12 C13 66.7(2) . . . . ?
Y1 C11 C12 C17 -121.3(4) . . . . ?
Y1 C12 C13 C14 66.7(2) . . . . ?
Y1 C12 C13 C18 -121.1(4) . . . . ?
C5 C1 C2 Y1 68.4(2) . . . . ?
C5 C1 C2 C3 0.5(4) . . . . ?
C5 C1 C2 C7 -173.1(3) . . . . ?
C5 C4 C3 Y1 -67.0(2) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C5 C4 C3 C8 173.0(3) . . . . ?
C1 C5 C4 Y1 -66.9(2) . . . . ?
C1 C5 C4 C3 0.5(4) . . . . ?
C1 C5 C4 C9 173.0(3) . . . . ?
C1 C2 C3 Y1 67.2(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C8 -173.4(3) . . . . ?
C4 C5 C1 Y1 67.7(2) . . . . ?
C4 C5 C1 C2 -0.6(4) . . . . ?
C4 C5 C1 C6 -171.5(3) . . . . ?
C14 C15 C11 Y1 -67.5(2) . . . . ?
C14 C15 C11 C12 1.5(4) . . . . ?
C14 C15 C11 C16 173.0(3) . . . . ?
C6 C1 C2 Y1 -120.4(3) . . . . ?
C6 C1 C2 C3 171.7(3) . . . . ?
C6 C1 C2 C7 -1.9(5) . . . . ?
C7 C2 C3 Y1 -119.4(3) . . . . ?
C7 C2 C3 C4 173.2(3) . . . . ?
C7 C2 C3 C8 0.0(6) . . . . ?
C15 C14 C13 Y1 68.4(2) . . . . ?
C15 C14 C13 C12 0.4(4) . . . . ?
C15 C14 C13 C18 -171.7(3) . . . . ?
C15 C11 C12 Y1 -67.9(2) . . . . ?
C15 C11 C12 C13 -1.2(4) . . . . ?
C15 C11 C12 C17 170.8(3) . . . . ?
C11 C12 C13 Y1 -66.1(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C18 172.7(3) . . . . ?
C20 C15 C11 Y1 122.5(3) . . . . ?
C20 C15 C11 C12 -168.6(3) . . . . ?
C20 C15 C11 C16 3.0(6) . . . . ?
C10 C5 C1 Y1 -123.8(3) . . . . ?
C10 C5 C1 C2 167.9(3) . . . . ?
C10 C5 C1 C6 -3.0(6) . . . . ?
C10 C5 C4 Y1 124.1(3) . . . . ?
C10 C5 C4 C3 -168.6(3) . . . . ?
C10 C5 C4 C9 4.0(5) . . . . ?
C13 C14 C15 Y1 -68.8(2) . . . . ?
C13 C14 C15 C11 -1.2(4) . . . . ?
C13 C14 C15 C20 168.9(3) . . . . ?
C31 C30 C29 C28 -1.4(7) . . . . ?
C9 C4 C3 Y1 120.7(4) . . . . ?
C9 C4 C3 C2 -172.4(3) . . . . ?
C9 C4 C3 C8 0.7(6) . . . . ?
C16 C11 C12 Y1 120.5(3) . . . . ?
C16 C11 C12 C13 -172.8(3) . . . . ?
C16 C11 C12 C17 -0.8(6) . . . . ?
C19 C14 C15 Y1 116.1(4) . . . . ?
C19 C14 C15 C11 -176.2(3) . . . . ?
C19 C14 C15 C20 -6.1(6) . . . . ?
C19 C14 C13 Y1 -116.6(4) . . . . ?
C19 C14 C13 C12 175.5(3) . . . . ?
C19 C14 C13 C18 3.4(6) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C26 C31 C30 C29 0.2(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C30 C31 C26 C27 1.3(6) . . . . ?
C30 C31 C26 C25 179.3(4) . . . . ?
C28 C27 C26 C31 -1.6(6) . . . . ?
C28 C27 C26 C25 -179.5(4) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C33A C38A C37A C36A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C37A C38A C33A C34A 0.0 . . . . ?
C37A C38A C33A C32A -179.2(6) . . . . ?
C17 C12 C13 Y1 122.1(4) . . . . ?
C17 C12 C13 C14 -171.2(4) . . . . ?
C17 C12 C13 C18 1.0(6) . . . . ?
C32A C33A C34A C35A 179.3(6) . . . . ?
C32B C33B C38B C37B -176(3) . . . . ?
C32B C33B C34B C35B 177(2) . . . . ?
C33B C38B C37B C36B 0.0 . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C38B C37B C36B C35B 0.0 . . . . ?
C37B C36B C35B C34B 0.0 . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?

_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 13.659
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_Dy_Cpstar_Me4Al
_database_code_depnum_ccdc_archive 'CCDC 1964117'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_manchester_internal_coll_name   rdpm15
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 3s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   08/05/17
_manchester_internal_process_user CAPG
_manchester_internal_process_date 9/05/17
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 10/05/17
_manchester_internal_refinement_user CAPG/FO
_manchester_internal_refinement_date 14/04/20
_manchester_internal_validation_user FO
_manchester_internal_validation_date 14/04/20
_manchester_internal_archive_date 14/04/20

_refine_special_details          
;
Non-merohedral twinning was identified in the data set, and this was resolved 
using CrysAlisPro to seperate out the two components and generate a HKLF5 file. 
These components were refined competetively, converging at a ratio of 
0.20(8):0.80(8).

Sensible anisotropic displacement parameters could not be refined for the atoms of one of the toluene molecules in the lattice (C32-C38), so these were restrained
to be approximately isotropic.

Finally enhanced rigid bond restraints were applied globally.
;

_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
loop_
_audit_author_email
david.mills@manchester.ac.uk
''
_chemical_formula_moiety         'C48 H84 Al2 Dy2, 4(C7 H8)'
_chemical_formula_sum            'C76 H116 Al2 Dy2'
_chemical_formula_weight         1408.725
_chemical_oxdiff_formula         (Dy(C5(CH3)5)2Al(CH3)4)2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.1938(3)
_cell_length_b                   12.4457(7)
_cell_length_c                   14.8073(5)
_cell_angle_alpha                104.043(4)
_cell_angle_beta                 100.205(3)
_cell_angle_gamma                111.785(4)
_cell_volume                     1774.64(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7795
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3280
_cell_measurement_theta_min      2.5400
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             730.357
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -2 16 0.0355
9 -8 15 0.0381
-6 15 -15 0.0436
10 -4 13 0.0396
-8 7 -16 0.0171
10 7 -16 0.0611
10 -16 -4 0.1037
-1 -16 10 0.0559
5 13 -13 0.0643

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.9825 -1.7631 15.9617 0.7881 -0.3958 0.5018
9.0729 -7.5228 14.9567 -0.5044 -0.8187 0.3159
-6.0440 14.5617 -14.9753 0.3576 0.5195 -0.7976
10.0787 -3.5581 12.9537 -0.5552 -0.8642 0.0481
-8.0760 6.5110 -15.9520 0.4348 0.8689 -0.2882
9.9884 6.7386 -15.9707 -0.6445 0.3105 -0.7416
9.9778 -15.9732 -3.9610 -0.6948 0.3679 0.6558
-1.0042 -15.7720 10.0021 0.0330 -0.0145 1.0059
4.9984 12.7492 -12.9892 -0.3017 0.1338 -0.9482

_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11216
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.55
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -39.00   0.50    3.00    --    5.00 -76.00  30.00   88
  2  ω    -20.00   7.00   0.50    3.00    --    5.00 -76.00  30.00   54
  3  ω    -94.00  22.00   0.50    3.00    --   -7.40 -57.00  60.00  232
  4  ω    -10.00  17.00   0.50    3.00    --   -7.40 -76.00-150.00   54
  5  ω    -96.00 -39.00   0.50    3.00    --   -7.40 -76.00-150.00  114
  6  ω    -69.00 -19.00   0.50    3.00    --   -7.40 -57.00 -30.00  100
  7  ω    -96.00  82.00   0.50    3.00    --   -7.40 -19.00 150.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0598062000
_diffrn_orient_matrix_UB_12      0.0048949000
_diffrn_orient_matrix_UB_13      0.0050175000
_diffrn_orient_matrix_UB_21      -0.0305890000
_diffrn_orient_matrix_UB_22      -0.0294866000
_diffrn_orient_matrix_UB_23      -0.0510166000
_diffrn_orient_matrix_UB_31      -0.0243601000
_diffrn_orient_matrix_UB_32      -0.0579447000
_diffrn_orient_matrix_UB_33      0.0067510000
_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         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                8687
_reflns_number_total             11216
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6062
_refine_diff_density_min         -2.3814
_refine_diff_density_rms         0.2450
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             7.9775
_refine_ls_goodness_of_fit_ref   1.0363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     378
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.0343
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+52.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2574
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(8)
 0.20(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C33-C32
 1.52 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C18(H18a,H18b,H18c)
6.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
6.c Fitted hexagon refined as free rotating group:
 C31(C26,C27,C28,C29,C30), C33(C34,C35,C36,C37,C38)
6.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c),
 C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C32(H32a,H32b,H32c), C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Al1 Al 0.7111(3) 0.3918(3) 0.4746(2) 0.0309(7) Uani 1.000000 . U
C21 C 0.7419(11) 0.5628(10) 0.5575(8) 0.035(2) Uani 1.000000 . U
H21a H 0.715(7) 0.603(3) 0.5159(9) 0.052(4) Uiso 1.000000 GR .
H21b H 0.689(6) 0.5550(11) 0.602(4) 0.052(4) Uiso 1.000000 GR .
H21c H 0.8357(15) 0.610(2) 0.593(4) 0.052(4) Uiso 1.000000 GR .
C22 C 0.5082(10) 0.3146(10) 0.4090(8) 0.035(2) Uani 1.000000 . U
H22a H 0.4622(11) 0.314(6) 0.4579(8) 0.052(4) Uiso 1.000000 GR .
H22b H 0.4878(13) 0.362(4) 0.371(5) 0.052(4) Uiso 1.000000 GR .
H22c H 0.4792(16) 0.232(3) 0.367(4) 0.052(4) Uiso 1.000000 GR .
C23 C 0.7573(12) 0.3078(11) 0.5629(9) 0.041(3) Uani 1.000000 . U
H23a H 0.850(3) 0.354(4) 0.601(5) 0.062(4) Uiso 1.000000 GR .
H23b H 0.702(6) 0.301(7) 0.606(4) 0.062(4) Uiso 1.000000 GR .
H23c H 0.743(9) 0.227(3) 0.5252(9) 0.062(4) Uiso 1.000000 GR .
C24 C 0.8087(12) 0.4010(13) 0.3753(9) 0.049(3) Uani 1.000000 . U
H24a H 0.760(5) 0.414(9) 0.322(3) 0.074(5) Uiso 1.000000 GR .
H24b H 0.897(4) 0.468(5) 0.404(2) 0.074(5) Uiso 1.000000 GR .
H24c H 0.816(8) 0.325(3) 0.352(5) 0.074(5) Uiso 1.000000 GR .
C1 C 0.7705(13) 0.6861(11) 0.8010(8) 0.044(3) Uani 1.000000 . U
C2 C 0.7003(12) 0.7613(13) 0.8199(8) 0.045(3) Uani 1.000000 . U
C3 C 0.7866(12) 0.8831(12) 0.8444(8) 0.039(3) Uani 1.000000 . U
C4 C 0.9148(11) 0.8891(11) 0.8430(8) 0.035(2) Uani 1.000000 . U
C5 C 0.9035(11) 0.7680(11) 0.8134(8) 0.036(2) Uani 1.000000 . U
C6 C 0.712(2) 0.5501(13) 0.7813(10) 0.075(5) Uani 1.000000 . U
H6a H 0.729(12) 0.5347(13) 0.8417(14) 0.113(8) Uiso 1.000000 GR .
H6b H 0.617(2) 0.514(2) 0.751(8) 0.113(8) Uiso 1.000000 GR .
H6c H 0.754(9) 0.514(2) 0.739(7) 0.113(8) Uiso 1.000000 GR .
C7 C 0.5549(14) 0.7113(19) 0.8267(11) 0.076(5) Uani 1.000000 . U
H7a H 0.509(4) 0.624(3) 0.792(8) 0.114(8) Uiso 1.000000 GR .
H7b H 0.5571(14) 0.727(11) 0.8939(12) 0.114(8) Uiso 1.000000 GR .
H7c H 0.508(4) 0.752(8) 0.799(8) 0.114(8) Uiso 1.000000 GR .
C8 C 0.7566(15) 0.9885(15) 0.8810(10) 0.060(4) Uani 1.000000 . U
H8a H 0.747(10) 0.995(6) 0.945(3) 0.090(6) Uiso 1.000000 GR .
H8b H 0.829(5) 1.0626(19) 0.884(7) 0.090(6) Uiso 1.000000 GR .
H8c H 0.675(6) 0.977(5) 0.838(4) 0.090(6) Uiso 1.000000 GR .
C9 C 1.0466(12) 1.0058(12) 0.8805(9) 0.047(3) Uani 1.000000 . U
H9a H 1.075(5) 1.035(5) 0.9504(9) 0.071(4) Uiso 1.000000 GR .
H9b H 1.114(3) 0.988(2) 0.857(5) 0.071(4) Uiso 1.000000 GR .
H9c H 1.033(3) 1.068(3) 0.858(5) 0.071(4) Uiso 1.000000 GR .
C10 C 1.0178(15) 0.7333(14) 0.8083(10) 0.056(4) Uani 1.000000 . U
H10a H 1.067(6) 0.772(7) 0.769(6) 0.085(5) Uiso 1.000000 GR .
H10b H 1.077(6) 0.760(8) 0.8728(12) 0.085(5) Uiso 1.000000 GR .
H10c H 0.9826(17) 0.6457(16) 0.779(7) 0.085(5) Uiso 1.000000 GR .
C11 C 0.7542(11) 0.8211(10) 0.4895(8) 0.034(2) Uani 1.000000 . U
C12 C 0.7346(11) 0.9152(12) 0.5490(8) 0.039(3) Uani 1.000000 . U
C13 C 0.8569(12) 0.9949(11) 0.6292(9) 0.043(3) Uani 1.000000 . U
C14 C 0.9510(11) 0.9463(11) 0.6140(9) 0.039(3) Uani 1.000000 . U
C15 C 0.8868(12) 0.8396(11) 0.5271(9) 0.039(3) Uani 1.000000 . U
C16 C 0.6526(13) 0.7273(12) 0.3929(9) 0.048(3) Uani 1.000000 . U
H16a H 0.5631(15) 0.714(6) 0.395(3) 0.072(5) Uiso 1.000000 GR .
H16b H 0.671(6) 0.758(4) 0.3407(11) 0.072(5) Uiso 1.000000 GR .
H16c H 0.660(7) 0.651(3) 0.382(3) 0.072(5) Uiso 1.000000 GR .
C17 C 0.6112(11) 0.9416(12) 0.5341(10) 0.046(3) Uani 1.000000 . U
H17a H 0.629(3) 1.011(5) 0.512(6) 0.070(5) Uiso 1.000000 GR .
H17b H 0.536(2) 0.871(3) 0.486(5) 0.070(5) Uiso 1.000000 GR .
H17c H 0.591(5) 0.960(8) 0.5946(17) 0.070(5) Uiso 1.000000 GR .
C18 C 0.8782(13) 1.1112(11) 0.7003(9) 0.045(3) Uani 1.000000 . U
H18a H 0.7947(13) 1.1181(11) 0.6925(9) 0.068(4) Uiso 1.000000 R .
H18b H 0.9104(13) 1.1121(11) 0.7652(9) 0.068(4) Uiso 1.000000 R .
H18c H 0.9435(13) 1.1790(11) 0.6895(9) 0.068(4) Uiso 1.000000 R .
C19 C 1.0979(11) 1.0061(14) 0.6638(10) 0.052(3) Uani 1.000000 . U
H19a H 1.1222(19) 0.952(4) 0.691(6) 0.078(5) Uiso 1.000000 GR .
H19b H 1.1459(11) 1.024(8) 0.6176(18) 0.078(5) Uiso 1.000000 GR .
H19c H 1.1206(18) 1.081(5) 0.715(5) 0.078(5) Uiso 1.000000 GR .
C20 C 0.9587(14) 0.7725(13) 0.4829(10) 0.052(3) Uani 1.000000 . U
H20a H 1.016(7) 0.820(4) 0.452(6) 0.078(5) Uiso 1.000000 GR .
H20b H 1.013(7) 0.759(8) 0.5328(14) 0.078(5) Uiso 1.000000 GR .
H20c H 0.8944(14) 0.695(4) 0.435(5) 0.078(5) Uiso 1.000000 GR .
C25 C 0.364(2) 0.3355(18) 0.9003(15) 0.102(8) Uani 1.000000 . U
H25a H 0.337(3) 0.252(5) 0.860(9) 0.153(11) Uiso 1.000000 GR .
H25b H 0.430(7) 0.391(10) 0.880(11) 0.153(11) Uiso 1.000000 GR .
H25c H 0.402(10) 0.346(14) 0.967(3) 0.153(11) Uiso 1.000000 GR .
C31 C 0.1642(11) 0.3365(8) 0.9523(6) 0.064(4) Uani 1.000000 . U
H31 H 0.1857(11) 0.3014(8) 0.9978(6) 0.077(5) Uiso 1.000000 R .
C26 C 0.2429(9) 0.3626(9) 0.8907(7) 0.054(4) Uani 1.000000 G U
C27 C 0.2108(9) 0.4150(9) 0.8228(6) 0.059(4) Uani 1.000000 G U
H27 H 0.2635(9) 0.4325(9) 0.7815(6) 0.071(4) Uiso 1.000000 R .
C28 C 0.1000(10) 0.4414(10) 0.8165(7) 0.068(4) Uani 1.000000 G U
H28 H 0.0785(10) 0.4765(10) 0.7710(7) 0.082(5) Uiso 1.000000 R .
C29 C 0.0212(9) 0.4153(10) 0.8781(8) 0.069(4) Uani 1.000000 G U
H29 H -0.0529(9) 0.4329(10) 0.8739(8) 0.082(5) Uiso 1.000000 R .
C30 C 0.0533(10) 0.3628(9) 0.9461(7) 0.070(5) Uani 1.000000 G U
H30 H 0.0007(10) 0.3454(9) 0.9873(7) 0.083(5) Uiso 1.000000 R .
C32 C 0.677(3) 0.298(2) 0.9993(16) 0.140(10) Uani 1.000000 D U
H32a H 0.629(4) 0.336(13) 1.032(9) 0.210(14) Uiso 1.000000 GR .
H32b H 0.723(17) 0.270(4) 1.043(8) 0.210(14) Uiso 1.000000 GR .
H32c H 0.742(14) 0.356(10) 0.980(2) 0.210(14) Uiso 1.000000 GR .
C33 C 0.5812(11) 0.1911(10) 0.9117(7) 0.076(4) Uani 1.000000 D U
C34 C 0.4835(12) 0.0823(11) 0.9118(7) 0.075(4) Uani 1.000000 G U
H34 H 0.4713(12) 0.0729(11) 0.9704(7) 0.089(5) Uiso 1.000000 R .
C35 C 0.4041(11) -0.0125(9) 0.8243(9) 0.095(6) Uani 1.000000 G U
H35 H 0.3388(11) -0.0853(9) 0.8243(9) 0.114(7) Uiso 1.000000 R .
C36 C 0.4224(12) 0.0016(10) 0.7367(7) 0.089(5) Uani 1.000000 G U
H36 H 0.3692(12) -0.0619(10) 0.6781(7) 0.106(6) Uiso 1.000000 R .
C37 C 0.5200(13) 0.1104(12) 0.7366(7) 0.090(5) Uani 1.000000 G U
H37 H 0.5322(13) 0.1198(12) 0.6780(7) 0.108(6) Uiso 1.000000 R .
C38 C 0.5994(11) 0.2051(10) 0.8241(9) 0.086(5) Uani 1.000000 G U
H38 H 0.6648(11) 0.2780(10) 0.8240(9) 0.103(6) Uiso 1.000000 R .
Dy1 Dy 0.76370(13) 0.78384(13) 0.65804(11) 0.0347(8) Uani 1.000000 . U


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
Al1 C21 2.048(12) . ?
Al1 C22 2.042(10) . ?
Al1 C23 1.974(10) . ?
Al1 C24 1.981(12) . ?
C1 C2 1.438(19) . ?
C1 C5 1.406(17) . ?
C1 C6 1.500(18) . ?
C1 Dy1 2.689(11) . ?
C2 C3 1.372(18) . ?
C2 C7 1.544(17) . ?
C2 Dy1 2.665(11) . ?
C3 C4 1.414(15) . ?
C3 C8 1.474(18) . ?
C3 Dy1 2.659(11) . ?
C4 C5 1.413(16) . ?
C4 C9 1.524(16) . ?
C4 Dy1 2.655(11) . ?
C5 C10 1.502(16) . ?
C5 Dy1 2.637(10) . ?
C11 C12 1.399(17) . ?
C11 C15 1.398(15) . ?
C11 C16 1.527(16) . ?
C11 Dy1 2.638(10) . ?
C12 C13 1.453(17) . ?
C12 C17 1.527(15) . ?
C12 Dy1 2.621(11) . ?
C13 C14 1.420(16) . ?
C13 C18 1.474(18) . ?
C13 Dy1 2.615(11) . ?
C14 C15 1.439(18) . ?
C14 C19 1.482(15) . ?
C14 Dy1 2.624(11) . ?
C15 C20 1.481(16) . ?
C15 Dy1 2.652(11) . ?
C25 C26 1.505(17) . ?
C31 C26 1.3900 . ?
C31 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C32 C33 1.486(16) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?

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
C22 Al1 C21 100.5(4) . . ?
C23 Al1 C21 108.3(5) . . ?
C23 Al1 C22 111.3(5) . . ?
C24 Al1 C21 111.5(5) . . ?
C24 Al1 C22 110.2(5) . . ?
C24 Al1 C23 114.2(5) . . ?
Dy1 H21a C21 91.7(3) . . ?
Dy1 H21b C21 89.6(4) . . ?
Dy1 H21c C21 84.4(3) . . ?
Dy1 H22a C22 95.1(3) 2_666 . ?
Dy1 H22b C22 85.4(5) 2_666 . ?
Dy1 H22c C22 85.6(5) 2_666 . ?
C5 C1 C2 105.6(10) . . ?
C6 C1 C2 125.4(14) . . ?
C6 C1 C5 128.8(14) . . ?
Dy1 C1 C2 73.5(6) . . ?
Dy1 C1 C5 72.7(6) . . ?
Dy1 C1 C6 122.7(8) . . ?
C3 C2 C1 110.3(11) . . ?
C7 C2 C1 123.4(13) . . ?
C7 C2 C3 125.7(14) . . ?
Dy1 C2 C1 75.3(6) . . ?
Dy1 C2 C3 74.8(7) . . ?
Dy1 C2 C7 124.2(8) . . ?
C4 C3 C2 107.1(11) . . ?
C8 C3 C2 126.2(12) . . ?
C8 C3 C4 126.0(12) . . ?
Dy1 C3 C2 75.3(7) . . ?
Dy1 C3 C4 74.4(6) . . ?
Dy1 C3 C8 123.4(8) . . ?
C5 C4 C3 108.4(10) . . ?
C9 C4 C3 125.8(11) . . ?
C9 C4 C5 125.2(10) . . ?
Dy1 C4 C3 74.7(6) . . ?
Dy1 C4 C5 73.8(6) . . ?
Dy1 C4 C9 124.1(7) . . ?
C4 C5 C1 108.5(10) . . ?
C10 C5 C1 125.4(12) . . ?
C10 C5 C4 125.8(11) . . ?
Dy1 C5 C1 76.7(6) . . ?
Dy1 C5 C4 75.2(6) . . ?
Dy1 C5 C10 120.2(8) . . ?
C15 C11 C12 108.1(10) . . ?
C16 C11 C12 124.2(10) . . ?
C16 C11 C15 127.1(11) . . ?
Dy1 C11 C12 73.9(6) . . ?
Dy1 C11 C15 75.2(6) . . ?
Dy1 C11 C16 123.5(7) . . ?
C13 C12 C11 109.5(10) . . ?
C17 C12 C11 128.2(11) . . ?
C17 C12 C13 122.2(11) . . ?
Dy1 C12 C11 75.2(6) . . ?
Dy1 C12 C13 73.7(6) . . ?
Dy1 C12 C17 120.5(7) . . ?
C14 C13 C12 105.6(11) . . ?
C18 C13 C12 124.5(11) . . ?
C18 C13 C14 129.3(11) . . ?
Dy1 C13 C12 74.1(6) . . ?
Dy1 C13 C14 74.6(6) . . ?
Dy1 C13 C18 123.2(8) . . ?
C15 C14 C13 108.3(10) . . ?
C19 C14 C13 127.2(12) . . ?
C19 C14 C15 123.3(11) . . ?
Dy1 C14 C13 73.9(6) . . ?
Dy1 C14 C15 75.2(6) . . ?
Dy1 C14 C19 126.8(7) . . ?
C14 C15 C11 108.4(10) . . ?
C20 C15 C11 127.9(12) . . ?
C20 C15 C14 123.4(11) . . ?
Dy1 C15 C11 74.1(6) . . ?
Dy1 C15 C14 73.1(6) . . ?
Dy1 C15 C20 123.6(8) . . ?
C30 C31 C26 120.0 . . ?
C31 C26 C25 118.9(12) . . ?
C27 C26 C25 121.0(12) . . ?
C27 C26 C31 120.0 . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C34 C33 C32 125.9 . . ?
C38 C33 C32 114.0 . . ?
C38 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C36 C35 C34 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C33 120.0 . . ?
C2 Dy1 C1 31.1(4) . . ?
C3 Dy1 C1 51.1(4) . . ?
C3 Dy1 C2 29.9(4) . . ?
C4 Dy1 C1 50.7(3) . . ?
C4 Dy1 C2 49.8(3) . . ?
C4 Dy1 C3 30.9(3) . . ?
C5 Dy1 C1 30.6(4) . . ?
C5 Dy1 C2 50.6(3) . . ?
C5 Dy1 C3 51.3(3) . . ?
C5 Dy1 C4 31.0(3) . . ?
C11 Dy1 C1 164.0(4) . . ?
C11 Dy1 C2 160.6(4) . . ?
C11 Dy1 C3 144.9(4) . . ?
C11 Dy1 C4 139.9(3) . . ?
C11 Dy1 C5 148.3(3) . . ?
C12 Dy1 C1 164.6(4) . . ?
C12 Dy1 C2 133.6(4) . . ?
C12 Dy1 C3 114.6(4) . . ?
C12 Dy1 C4 121.4(4) . . ?
C12 Dy1 C5 149.0(4) . . ?
C12 Dy1 C11 30.8(4) . . ?
C13 Dy1 C1 141.3(4) . . ?
C13 Dy1 C2 122.6(4) . . ?
C13 Dy1 C3 94.3(4) . . ?
C13 Dy1 C4 90.9(4) . . ?
C13 Dy1 C5 116.8(4) . . ?
C13 Dy1 C11 52.6(4) . . ?
C13 Dy1 C12 32.2(4) . . ?
C14 Dy1 C1 132.9(4) . . ?
C14 Dy1 C2 136.3(4) . . ?
C14 Dy1 C3 107.3(4) . . ?
C14 Dy1 C4 88.7(3) . . ?
C14 Dy1 C5 102.3(3) . . ?
C14 Dy1 C11 51.9(3) . . ?
C14 Dy1 C12 51.7(3) . . ?
C14 Dy1 C13 31.5(4) . . ?
C15 Dy1 C1 142.6(4) . . ?
C15 Dy1 C2 166.0(4) . . ?
C15 Dy1 C3 138.9(4) . . ?
C15 Dy1 C4 116.2(4) . . ?
C15 Dy1 C5 117.7(3) . . ?
C15 Dy1 C11 30.6(3) . . ?
C15 Dy1 C12 50.9(3) . . ?
C15 Dy1 C13 52.2(4) . . ?
C15 Dy1 C14 31.7(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
C1 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C8 -171.5(9) . . . . ?
C1 C2 C3 Dy1 67.6(8) . . . . ?
C1 C5 C4 C3 -2.9(10) . . . . ?
C1 C5 C4 C9 169.2(8) . . . . ?
C1 C5 C4 Dy1 -70.2(8) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
C2 C3 C4 C9 -169.9(8) . . . . ?
C2 C3 C4 Dy1 68.9(8) . . . . ?
C3 C4 C5 C10 -175.9(9) . . . . ?
C3 C4 C5 Dy1 67.3(8) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C11 C12 C13 C18 173.0(9) . . . . ?
C11 C12 C13 Dy1 -67.3(8) . . . . ?
C11 C15 C14 C13 -0.8(10) . . . . ?
C11 C15 C14 C19 -169.1(8) . . . . ?
C11 C15 C14 Dy1 66.3(8) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C19 167.5(8) . . . . ?
C12 C13 C14 Dy1 -68.2(8) . . . . ?
C13 C14 C15 C20 173.4(9) . . . . ?
C13 C14 C15 Dy1 -67.1(8) . . . . ?
C25 C26 C31 C30 178.8(9) . . . . ?
C25 C26 C27 C28 -178.8(9) . . . . ?
C31 C26 C27 C28 -0.0(8) . . . . ?
C31 C30 C29 C28 0.0(8) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C32 C33 C34 C35 -177.0(15) . . . . ?
C32 C33 C38 C37 177.4(13) . . . . ?
C33 C34 C35 C36 -0.0(10) . . . . ?
C33 C38 C37 C36 0.0(10) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C35 C36 C37 C38 -0.0(10) . . . . ?


_olex2_exptl_crystal_mounting_method 'in fomblin oil on micromount'
_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C33 C32 1 1.5200 0.0200 0.0337

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C32 0.0100
C33 0.0100
C34 0.0100
C35 0.0100
C36 0.0100
C37 0.0100
C38 0.0100

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(8)
2 0.20(8)
