# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_dy60_hp0
_database_code_depnum_ccdc_archive 'CCDC 2046705'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.6278(3)
_cell_length_b                   12.6173(5)
_cell_length_c                   20.3029(7)
_cell_angle_alpha                107.031(3)
_cell_angle_beta                 96.387(3)
_cell_angle_gamma                99.377(3)
_cell_volume                     2769.81(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.2720
_cell_measurement_theta_min      1.7250
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         0
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  69.00   1.00   30.00    --   22.61-157.00-132.00   25
  2  ω     21.00  46.00   1.00   30.00    --   22.61-119.00  23.00   25
  3  ω     56.00 109.00   1.00   30.00    --   22.61 157.00 -96.00   53
  4  ω    -94.00 -60.00   1.00   30.00    --  -23.39-157.00-132.00   34
  5  ω    -93.00 -68.00   1.00   30.00    --  -23.39 157.00 -96.00   25
  6  ω    -57.00 -30.00   1.00   30.00    --  -23.39 119.00 108.00   27
  7  ω     88.00 128.00   1.00   30.00    --   22.61  77.00-120.00   40
  8  ω     82.00 128.00   1.00   30.00    --   22.61  77.00-150.00   46
  9  ω    -26.00  41.00   1.00   30.00    --   22.61  77.00  60.00   67
 10  ω     82.00 128.00   1.00   30.00    --   22.61  77.00  90.00   46
 11  ω    -25.00  42.00   1.00   30.00    --   22.61  77.00 -60.00   67
 12  ω   -131.00 -93.00   1.00   30.00    --  -23.39 -77.00-120.00   38
 13  ω   -128.00 -82.00   1.00   30.00    --  -23.39 -77.00  30.00   46
 14  ω      8.00  33.00   1.00   30.00    --  -23.39 -99.00 120.00   25
 15  ω   -131.00-102.00   1.00   30.00    --  -23.39 -77.00  60.00   29
 16  ω    -12.00  29.00   1.00   30.00    --  -23.39 -99.00  30.00   41
 17  ω   -130.00 -82.00   1.00   30.00    --  -23.39 -77.00  90.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0514630000
_diffrn_orient_matrix_UB_12      0.0428399000
_diffrn_orient_matrix_UB_13      0.0157040000
_diffrn_orient_matrix_UB_21      -0.0075283000
_diffrn_orient_matrix_UB_22      -0.0049516000
_diffrn_orient_matrix_UB_23      0.0332411000
_diffrn_orient_matrix_UB_31      0.0350585000
_diffrn_orient_matrix_UB_32      -0.0418317000
_diffrn_orient_matrix_UB_33      -0.0047393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                8367
_reflns_number_total             10122
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.045
_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)+(0.0347P)²+2.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67750(2) 0.84875(2) 0.72177(2) 0.02602(7) Uani 1 1 d . . . . .
C1 C 0.5563(3) 1.0011(4) 0.7219(2) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.4968(3) 0.9331(3) 0.7592(2) 0.0235(9) Uani 1 1 d . . . . .
C3 C 0.4456(3) 0.8274(4) 0.7085(2) 0.0289(10) Uani 1 1 d . . . . .
H3 H 0.401745 0.766760 0.718048 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4693(3) 0.8254(4) 0.6416(2) 0.0354(12) Uani 1 1 d . . . . .
C5 C 0.5382(3) 0.9315(4) 0.6506(2) 0.0342(11) Uani 1 1 d . . . . .
H5 H 0.568267 0.953881 0.615019 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6457(4) 1.1166(4) 0.7482(3) 0.0381(12) Uani 1 1 d . . . . .
C7 C 0.7647(4) 1.0951(4) 0.7795(3) 0.0431(13) Uani 1 1 d . . . . .
H7A H 0.792810 1.041836 0.743842 0.065 Uiso 1 1 calc GR . . . .
H7B H 0.752688 1.065104 0.817072 0.065 Uiso 1 1 calc GR . . . .
H7C H 0.821945 1.165118 0.796787 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.6060(4) 1.2112(4) 0.8008(3) 0.0465(14) Uani 1 1 d . . . . .
H8A H 0.530596 1.220577 0.781376 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.663032 1.280615 0.811424 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.599200 1.192114 0.842852 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.6715(4) 1.1598(5) 0.6873(3) 0.0634(18) Uani 1 1 d . . . . .
H9A H 0.700964 1.104195 0.653788 0.095 Uiso 1 1 calc GR . . . .
H9B H 0.729730 1.229190 0.704412 0.095 Uiso 1 1 calc GR . . . .
H9C H 0.600166 1.173068 0.665353 0.095 Uiso 1 1 calc GR . . . .
C10 C 0.4693(4) 0.9607(3) 0.8345(2) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.5787(4) 1.0088(4) 0.8917(2) 0.0359(11) Uani 1 1 d . . . . .
H11A H 0.629637 0.955282 0.886541 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.554776 1.023079 0.936742 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.620247 1.078358 0.887743 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.4055(4) 0.8528(4) 0.8459(3) 0.0397(12) Uani 1 1 d . . . . .
H12A H 0.330328 0.825304 0.815484 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.393597 0.869439 0.893625 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.452638 0.796084 0.835763 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.3813(4) 1.0410(4) 0.8427(2) 0.0316(10) Uani 1 1 d . . . . .
H13A H 0.418145 1.111658 0.837995 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.358426 1.054262 0.887935 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.312522 1.007109 0.807178 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.4067(4) 0.7361(5) 0.5733(3) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.4323(7) 0.6217(7) 0.5699(5) 0.154(5) Uani 1 1 d . . . . .
H15A H 0.516285 0.627110 0.578270 0.230 Uiso 1 1 calc GR . . . .
H15B H 0.399267 0.568653 0.524515 0.230 Uiso 1 1 calc GR . . . .
H15C H 0.397684 0.596334 0.604848 0.230 Uiso 1 1 calc GR . . . .
C16 C 0.4420(5) 0.7698(9) 0.5113(3) 0.139(5) Uani 1 1 d . . . . .
H16A H 0.417477 0.838983 0.511692 0.208 Uiso 1 1 calc GR . . . .
H16B H 0.404509 0.710986 0.468752 0.208 Uiso 1 1 calc GR . . . .
H16C H 0.526288 0.780596 0.514217 0.208 Uiso 1 1 calc GR . . . .
C17 C 0.2744(4) 0.7325(5) 0.5689(3) 0.0536(16) Uani 1 1 d . . . . .
H17A H 0.247847 0.713139 0.607777 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.232950 0.676665 0.526054 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.258980 0.805430 0.569990 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.7979(3) 0.6961(4) 0.7204(2) 0.0258(9) Uani 1 1 d . . . . .
C19 C 0.8804(3) 0.8023(3) 0.7531(2) 0.0233(9) Uani 1 1 d . . . . .
C20 C 0.8978(3) 0.8518(4) 0.6998(2) 0.0325(11) Uani 1 1 d . . . . .
H20 H 0.947045 0.921460 0.706761 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8319(4) 0.7833(5) 0.6358(2) 0.0403(13) Uani 1 1 d . . . . .
C22 C 0.7690(4) 0.6872(4) 0.6483(2) 0.0368(11) Uani 1 1 d . . . . .
H22 H 0.716619 0.627213 0.614648 0.044 Uiso 1 1 calc R . . . .
C23 C 0.7263(4) 0.6120(4) 0.7497(3) 0.0365(11) Uani 1 1 d . . . . .
C24 C 0.6265(4) 0.6652(4) 0.7806(3) 0.0370(11) Uani 1 1 d . . . . .
H24A H 0.574045 0.675691 0.744084 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.659771 0.737204 0.815325 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.583366 0.616030 0.801640 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.7996(4) 0.5762(4) 0.8047(3) 0.0426(13) Uani 1 1 d . . . . .
H25A H 0.864143 0.546947 0.785605 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.750162 0.518764 0.817032 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.829942 0.640739 0.845561 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.6664(4) 0.5014(4) 0.6919(3) 0.0560(16) Uani 1 1 d . . . . .
H26A H 0.613127 0.517391 0.658107 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.623023 0.450723 0.711942 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.725454 0.466772 0.669418 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.9534(3) 0.8570(3) 0.8276(2) 0.0260(9) Uani 1 1 d . . . . .
C28 C 0.8766(4) 0.8750(4) 0.8851(2) 0.0338(11) Uani 1 1 d . . . . .
H28A H 0.822232 0.921348 0.877031 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.926264 0.912004 0.929812 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.833256 0.803084 0.884545 0.051 Uiso 1 1 calc GR . . . .
C29 C 1.0259(4) 0.9754(4) 0.8354(3) 0.0425(13) Uani 1 1 d . . . . .
H29A H 1.078622 0.968363 0.801928 0.064 Uiso 1 1 calc GR . . . .
H29B H 1.070906 1.008112 0.881761 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.973214 1.023223 0.827452 0.064 Uiso 1 1 calc GR . . . .
C30 C 1.0443(4) 0.7856(4) 0.8389(2) 0.0296(10) Uani 1 1 d . . . . .
H30A H 1.003823 0.711263 0.835910 0.044 Uiso 1 1 calc GR . . . .
H30B H 1.092362 0.821170 0.884181 0.044 Uiso 1 1 calc GR . . . .
H30C H 1.093595 0.779746 0.803586 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.8485(4) 0.7960(6) 0.5644(3) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.8192(7) 0.9048(8) 0.5586(4) 0.117(4) Uani 1 1 d . . . . .
H32A H 0.738683 0.906077 0.564581 0.175 Uiso 1 1 calc GR . . . .
H32B H 0.829418 0.910411 0.513330 0.175 Uiso 1 1 calc GR . . . .
H32C H 0.870862 0.967618 0.594060 0.175 Uiso 1 1 calc GR . . . .
C33 C 0.7717(5) 0.6955(8) 0.5048(3) 0.112(4) Uani 1 1 d . . . . .
H33A H 0.800585 0.627884 0.503327 0.168 Uiso 1 1 calc GR . . . .
H33B H 0.775059 0.709960 0.461133 0.168 Uiso 1 1 calc GR . . . .
H33C H 0.691311 0.685702 0.512742 0.168 Uiso 1 1 calc GR . . . .
C34 C 0.9783(4) 0.7942(6) 0.5572(3) 0.0576(17) Uani 1 1 d . . . . .
H34A H 1.028518 0.858416 0.592417 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.990528 0.797315 0.511798 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.996941 0.725778 0.563045 0.086 Uiso 1 1 calc GR . . . .
F1 F 0.7780(2) 0.38806(19) 0.23757(13) 0.0326(6) Uani 1 1 d . . . . .
F2 F 0.9166(2) 0.3491(2) 0.33606(14) 0.0398(6) Uani 1 1 d . . . . .
F3 F 1.1000(2) 0.5136(2) 0.42031(13) 0.0392(6) Uani 1 1 d . . . . .
F4 F 1.1478(2) 0.7177(2) 0.39689(13) 0.0390(6) Uani 1 1 d . . . . .
F5 F 1.0151(2) 0.75636(19) 0.29375(13) 0.0327(6) Uani 1 1 d . . . . .
F6 F 0.8541(2) 0.87045(19) 0.23942(13) 0.0344(6) Uani 1 1 d . . . . .
F7 F 0.7702(2) 1.0102(2) 0.33711(14) 0.0420(7) Uani 1 1 d . . . . .
F8 F 0.6229(2) 0.9288(2) 0.41558(13) 0.0433(7) Uani 1 1 d . . . . .
F9 F 0.5557(2) 0.7000(2) 0.38687(13) 0.0406(7) Uani 1 1 d . . . . .
F10 F 0.6374(2) 0.5579(2) 0.28751(13) 0.0342(6) Uani 1 1 d . . . . .
F11 F 1.0566(2) 0.5995(2) 0.16837(12) 0.0334(6) Uani 1 1 d . . . . .
F12 F 1.1422(2) 0.6620(3) 0.06713(16) 0.0539(8) Uani 1 1 d . . . . .
F13 F 1.0162(3) 0.7611(3) -0.01090(16) 0.0582(9) Uani 1 1 d . . . . .
F14 F 0.7972(2) 0.7927(2) 0.01422(13) 0.0396(6) Uani 1 1 d . . . . .
F15 F 0.7049(2) 0.7245(2) 0.11326(12) 0.0309(6) Uani 1 1 d . . . . .
F16 F 0.5340(2) 0.5853(2) 0.16300(13) 0.0332(6) Uani 1 1 d . . . . .
F17 F 0.3941(2) 0.4157(2) 0.06235(15) 0.0485(7) Uani 1 1 d . . . . .
F18 F 0.4804(2) 0.2359(2) -0.01186(15) 0.0521(8) Uani 1 1 d . . . . .
F19 F 0.7143(2) 0.2348(2) 0.01653(13) 0.0383(6) Uani 1 1 d . . . . .
F20 F 0.8596(2) 0.40865(19) 0.11488(12) 0.0307(6) Uani 1 1 d . . . . .
C35 C 0.8910(3) 0.5734(3) 0.2584(2) 0.0247(9) Uani 1 1 d . . . . .
C36 C 0.8712(3) 0.4732(3) 0.2740(2) 0.0253(9) Uani 1 1 d . . . . .
C37 C 0.9407(4) 0.4504(4) 0.3260(2) 0.0287(10) Uani 1 1 d . . . . .
C38 C 1.0335(4) 0.5327(4) 0.3682(2) 0.0294(10) Uani 1 1 d . . . . .
C39 C 1.0567(3) 0.6352(4) 0.3558(2) 0.0278(10) Uani 1 1 d . . . . .
C40 C 0.9874(3) 0.6529(3) 0.3027(2) 0.0256(9) Uani 1 1 d . . . . .
C41 C 0.7475(3) 0.7056(3) 0.2564(2) 0.0267(9) Uani 1 1 d . . . . .
C42 C 0.7781(3) 0.8228(3) 0.2732(2) 0.0252(9) Uani 1 1 d . . . . .
C43 C 0.7360(4) 0.8974(4) 0.3246(2) 0.0321(10) Uani 1 1 d . . . . .
C44 C 0.6620(4) 0.8578(4) 0.3636(2) 0.0321(11) Uani 1 1 d . . . . .
C45 C 0.6286(3) 0.7419(4) 0.3491(2) 0.0301(10) Uani 1 1 d . . . . .
C46 C 0.6718(3) 0.6705(4) 0.2972(2) 0.0273(10) Uani 1 1 d . . . . .
C47 C 0.8755(4) 0.6610(3) 0.1474(2) 0.0248(9) Uani 1 1 d . . . . .
C48 C 0.9861(4) 0.6473(4) 0.1320(2) 0.0305(10) Uani 1 1 d . . . . .
C49 C 1.0335(4) 0.6787(4) 0.0795(2) 0.0360(11) Uani 1 1 d . . . . .
C50 C 0.9702(4) 0.7277(4) 0.0394(2) 0.0395(12) Uani 1 1 d . . . . .
C51 C 0.8598(4) 0.7430(4) 0.0527(2) 0.0323(10) Uani 1 1 d . . . . .
C52 C 0.8155(4) 0.7093(3) 0.1044(2) 0.0270(9) Uani 1 1 d . . . . .
C53 C 0.7054(3) 0.5052(3) 0.1462(2) 0.0258(9) Uani 1 1 d . . . . .
C54 C 0.5862(4) 0.5009(3) 0.1287(2) 0.0297(10) Uani 1 1 d . . . . .
C55 C 0.5106(4) 0.4139(4) 0.0762(2) 0.0341(11) Uani 1 1 d . . . . .
C56 C 0.5530(4) 0.3238(4) 0.0381(2) 0.0366(11) Uani 1 1 d . . . . .
C57 C 0.6710(4) 0.3231(4) 0.0529(2) 0.0314(10) Uani 1 1 d . . . . .
C58 C 0.7431(4) 0.4135(4) 0.1046(2) 0.0285(10) Uani 1 1 d . . . . .
B1 B 0.8053(4) 0.6115(4) 0.2022(3) 0.0248(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.562(4) . ?
Dy1 C2 2.596(4) . ?
Dy1 C3 2.641(4) . ?
Dy1 C4 2.684(4) . ?
Dy1 C5 2.592(4) . ?
Dy1 C18 2.554(4) . ?
Dy1 C19 2.579(4) . ?
Dy1 C20 2.644(4) . ?
Dy1 C21 2.699(4) . ?
Dy1 C22 2.606(4) . ?
C1 C2 1.446(6) . ?
C1 C5 1.428(6) . ?
C1 C6 1.555(6) . ?
C2 C3 1.412(5) . ?
C2 C10 1.549(6) . ?
C3 C4 1.409(6) . ?
C4 C5 1.395(7) . ?
C4 C14 1.522(6) . ?
C6 C7 1.555(6) . ?
C6 C8 1.524(7) . ?
C6 C9 1.530(7) . ?
C10 C11 1.530(6) . ?
C10 C12 1.533(6) . ?
C10 C13 1.542(5) . ?
C14 C15 1.505(10) . ?
C14 C16 1.518(10) . ?
C14 C17 1.524(6) . ?
C18 C19 1.440(6) . ?
C18 C22 1.433(6) . ?
C18 C23 1.538(6) . ?
C19 C20 1.418(6) . ?
C19 C27 1.548(6) . ?
C20 C21 1.388(7) . ?
C21 C22 1.414(7) . ?
C21 C31 1.535(7) . ?
C23 C24 1.536(6) . ?
C23 C25 1.545(7) . ?
C23 C26 1.534(6) . ?
C27 C28 1.534(6) . ?
C27 C29 1.546(6) . ?
C27 C30 1.536(5) . ?
C31 C32 1.501(9) . ?
C31 C33 1.537(10) . ?
C31 C34 1.535(6) . ?
F1 C36 1.361(4) . ?
F2 C37 1.343(5) . ?
F3 C38 1.343(5) . ?
F4 C39 1.355(5) . ?
F5 C40 1.362(5) . ?
F6 C42 1.348(5) . ?
F7 C43 1.353(5) . ?
F8 C44 1.344(5) . ?
F9 C45 1.351(5) . ?
F10 C46 1.360(5) . ?
F11 C48 1.367(5) . ?
F12 C49 1.353(5) . ?
F13 C50 1.344(5) . ?
F14 C51 1.359(5) . ?
F15 C52 1.354(4) . ?
F16 C54 1.363(5) . ?
F17 C55 1.358(5) . ?
F18 C56 1.347(5) . ?
F19 C57 1.351(5) . ?
F20 C58 1.361(5) . ?
C35 C36 1.381(6) . ?
C35 C40 1.398(5) . ?
C35 B1 1.658(6) . ?
C36 C37 1.384(6) . ?
C37 C38 1.373(6) . ?
C38 C39 1.378(6) . ?
C39 C40 1.368(6) . ?
C41 C42 1.391(6) . ?
C41 C46 1.381(6) . ?
C41 B1 1.654(6) . ?
C42 C43 1.379(6) . ?
C43 C44 1.364(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.371(6) . ?
C47 C48 1.384(6) . ?
C47 C52 1.391(6) . ?
C47 B1 1.654(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.376(6) . ?
C50 C51 1.373(6) . ?
C51 C52 1.363(6) . ?
C53 C54 1.381(6) . ?
C53 C58 1.385(6) . ?
C53 B1 1.657(6) . ?
C54 C55 1.380(6) . ?
C55 C56 1.373(6) . ?
C56 C57 1.374(6) . ?
C57 C58 1.378(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Dy1 C2 32.57(13) . . ?
C1 Dy1 C3 51.90(13) . . ?
C1 Dy1 C4 52.42(13) . . ?
C1 Dy1 C5 32.16(13) . . ?
C1 Dy1 C19 147.68(13) . . ?
C1 Dy1 C20 127.75(13) . . ?
C1 Dy1 C21 127.03(14) . . ?
C1 Dy1 C22 147.24(14) . . ?
C2 Dy1 C3 31.26(12) . . ?
C2 Dy1 C4 52.36(12) . . ?
C2 Dy1 C20 156.64(14) . . ?
C2 Dy1 C21 156.05(13) . . ?
C2 Dy1 C22 151.44(14) . . ?
C3 Dy1 C4 30.66(13) . . ?
C3 Dy1 C20 165.33(13) . . ?
C3 Dy1 C21 135.73(14) . . ?
C4 Dy1 C21 107.61(13) . . ?
C5 Dy1 C2 52.74(13) . . ?
C5 Dy1 C3 50.56(14) . . ?
C5 Dy1 C4 30.60(15) . . ?
C5 Dy1 C20 119.76(13) . . ?
C5 Dy1 C21 103.32(13) . . ?
C5 Dy1 C22 115.58(14) . . ?
C18 Dy1 C1 179.46(13) . . ?
C18 Dy1 C2 147.69(13) . . ?
C18 Dy1 C3 128.01(13) . . ?
C18 Dy1 C4 127.17(14) . . ?
C18 Dy1 C5 147.30(14) . . ?
C18 Dy1 C19 32.58(13) . . ?
C18 Dy1 C20 52.16(13) . . ?
C18 Dy1 C21 52.58(14) . . ?
C18 Dy1 C22 32.22(14) . . ?
C19 Dy1 C2 150.53(13) . . ?
C19 Dy1 C3 156.87(14) . . ?
C19 Dy1 C4 155.89(13) . . ?
C19 Dy1 C5 151.22(13) . . ?
C19 Dy1 C20 31.46(12) . . ?
C19 Dy1 C21 52.03(13) . . ?
C19 Dy1 C22 52.62(14) . . ?
C20 Dy1 C4 135.05(14) . . ?
C20 Dy1 C21 30.09(14) . . ?
C22 Dy1 C3 120.19(13) . . ?
C22 Dy1 C4 103.29(13) . . ?
C22 Dy1 C20 50.49(15) . . ?
C22 Dy1 C21 30.85(15) . . ?
C2 C1 Dy1 75.0(2) . . ?
C2 C1 C6 131.5(4) . . ?
C5 C1 Dy1 75.1(2) . . ?
C5 C1 C2 106.6(4) . . ?
C5 C1 C6 120.8(4) . . ?
C6 C1 Dy1 106.5(2) . . ?
C1 C2 Dy1 72.5(2) . . ?
C1 C2 C10 133.0(4) . . ?
C3 C2 Dy1 76.2(2) . . ?
C3 C2 C1 105.7(4) . . ?
C3 C2 C10 120.7(4) . . ?
C10 C2 Dy1 123.3(3) . . ?
C2 C3 Dy1 72.6(2) . . ?
C4 C3 Dy1 76.3(2) . . ?
C4 C3 C2 111.5(4) . . ?
C3 C4 Dy1 73.0(2) . . ?
C3 C4 C14 125.1(5) . . ?
C5 C4 Dy1 71.1(2) . . ?
C5 C4 C3 105.7(4) . . ?
C5 C4 C14 127.6(5) . . ?
C14 C4 Dy1 131.6(3) . . ?
C1 C5 Dy1 72.8(2) . . ?
C4 C5 Dy1 78.3(3) . . ?
C4 C5 C1 110.5(4) . . ?
C1 C6 C7 107.2(3) . . ?
C8 C6 C1 114.9(4) . . ?
C8 C6 C7 110.8(4) . . ?
C8 C6 C9 106.6(4) . . ?
C9 C6 C1 110.9(4) . . ?
C9 C6 C7 106.0(4) . . ?
C11 C10 C2 114.3(4) . . ?
C11 C10 C12 106.4(4) . . ?
C11 C10 C13 111.6(3) . . ?
C12 C10 C2 109.9(3) . . ?
C12 C10 C13 106.0(4) . . ?
C13 C10 C2 108.3(3) . . ?
C4 C14 C17 108.0(4) . . ?
C15 C14 C4 110.9(5) . . ?
C15 C14 C16 110.7(6) . . ?
C15 C14 C17 110.2(6) . . ?
C16 C14 C4 110.6(6) . . ?
C16 C14 C17 106.2(5) . . ?
C19 C18 Dy1 74.7(2) . . ?
C19 C18 C23 132.9(4) . . ?
C22 C18 Dy1 75.9(2) . . ?
C22 C18 C19 106.3(4) . . ?
C22 C18 C23 119.8(4) . . ?
C23 C18 Dy1 105.8(2) . . ?
C18 C19 Dy1 72.8(2) . . ?
C18 C19 C27 132.2(4) . . ?
C20 C19 Dy1 76.8(2) . . ?
C20 C19 C18 106.3(4) . . ?
C20 C19 C27 121.1(4) . . ?
C27 C19 Dy1 120.9(3) . . ?
C19 C20 Dy1 71.7(2) . . ?
C21 C20 Dy1 77.2(2) . . ?
C21 C20 C19 111.4(4) . . ?
C20 C21 Dy1 72.8(2) . . ?
C20 C21 C22 106.1(4) . . ?
C20 C21 C31 125.6(5) . . ?
C22 C21 Dy1 70.9(2) . . ?
C22 C21 C31 126.7(5) . . ?
C31 C21 Dy1 132.2(3) . . ?
C18 C22 Dy1 71.9(2) . . ?
C21 C22 Dy1 78.2(3) . . ?
C21 C22 C18 109.9(4) . . ?
C18 C23 C25 114.7(4) . . ?
C24 C23 C18 108.0(3) . . ?
C24 C23 C25 110.3(4) . . ?
C26 C23 C18 111.7(4) . . ?
C26 C23 C24 106.5(4) . . ?
C26 C23 C25 105.5(4) . . ?
C28 C27 C19 113.2(3) . . ?
C28 C27 C29 106.1(4) . . ?
C28 C27 C30 111.8(3) . . ?
C29 C27 C19 110.4(3) . . ?
C30 C27 C19 109.2(3) . . ?
C30 C27 C29 105.9(3) . . ?
C21 C31 C33 110.9(6) . . ?
C32 C31 C21 111.1(5) . . ?
C32 C31 C33 109.8(6) . . ?
C32 C31 C34 110.2(6) . . ?
C34 C31 C21 107.4(4) . . ?
C34 C31 C33 107.5(5) . . ?
C36 C35 C40 112.9(4) . . ?
C36 C35 B1 127.3(4) . . ?
C40 C35 B1 119.3(4) . . ?
F1 C36 C35 120.5(3) . . ?
F1 C36 C37 114.9(4) . . ?
C35 C36 C37 124.6(4) . . ?
F2 C37 C36 120.4(4) . . ?
F2 C37 C38 120.0(4) . . ?
C38 C37 C36 119.6(4) . . ?
F3 C38 C37 120.6(4) . . ?
F3 C38 C39 120.9(4) . . ?
C37 C38 C39 118.5(4) . . ?
F4 C39 C38 119.5(4) . . ?
F4 C39 C40 120.7(4) . . ?
C40 C39 C38 119.8(4) . . ?
F5 C40 C35 118.8(4) . . ?
F5 C40 C39 116.6(4) . . ?
C39 C40 C35 124.6(4) . . ?
C42 C41 B1 126.6(4) . . ?
C46 C41 C42 113.4(4) . . ?
C46 C41 B1 119.5(4) . . ?
F6 C42 C41 120.5(4) . . ?
F6 C42 C43 115.6(4) . . ?
C43 C42 C41 123.8(4) . . ?
F7 C43 C42 119.8(4) . . ?
F7 C43 C44 120.0(4) . . ?
C44 C43 C42 120.2(4) . . ?
F8 C44 C43 121.4(4) . . ?
F8 C44 C45 120.2(4) . . ?
C43 C44 C45 118.3(4) . . ?
F9 C45 C44 119.8(4) . . ?
F9 C45 C46 120.5(4) . . ?
C46 C45 C44 119.7(4) . . ?
F10 C46 C41 119.4(4) . . ?
F10 C46 C45 116.1(4) . . ?
C45 C46 C41 124.6(4) . . ?
C48 C47 C52 113.4(4) . . ?
C48 C47 B1 126.8(4) . . ?
C52 C47 B1 119.2(4) . . ?
F11 C48 C47 121.2(4) . . ?
F11 C48 C49 115.0(4) . . ?
C49 C48 C47 123.8(4) . . ?
F12 C49 C48 120.4(4) . . ?
F12 C49 C50 119.6(4) . . ?
C50 C49 C48 120.0(4) . . ?
F13 C50 C49 120.7(4) . . ?
F13 C50 C51 120.9(4) . . ?
C51 C50 C49 118.4(4) . . ?
F14 C51 C50 119.0(4) . . ?
F14 C51 C52 121.2(4) . . ?
C52 C51 C50 119.8(4) . . ?
F15 C52 C47 119.0(4) . . ?
F15 C52 C51 116.4(4) . . ?
C51 C52 C47 124.6(4) . . ?
C54 C53 C58 113.0(4) . . ?
C54 C53 B1 127.6(4) . . ?
C58 C53 B1 118.9(4) . . ?
F16 C54 C53 121.2(4) . . ?
F16 C54 C55 114.6(4) . . ?
C55 C54 C53 124.2(4) . . ?
F17 C55 C54 120.6(4) . . ?
F17 C55 C56 119.5(4) . . ?
C56 C55 C54 119.9(4) . . ?
F18 C56 C55 121.1(4) . . ?
F18 C56 C57 120.1(4) . . ?
C55 C56 C57 118.8(4) . . ?
F19 C57 C56 119.8(4) . . ?
F19 C57 C58 121.3(4) . . ?
C56 C57 C58 118.9(4) . . ?
F20 C58 C53 119.2(4) . . ?
F20 C58 C57 115.7(4) . . ?
C57 C58 C53 125.1(4) . . ?
C41 B1 C35 100.7(3) . . ?
C41 B1 C53 113.7(3) . . ?
C47 B1 C35 114.5(3) . . ?
C47 B1 C41 114.2(3) . . ?
C47 B1 C53 100.4(3) . . ?
C53 B1 C35 114.1(3) . . ?

_olex2_date_sample_data_collection 2019-11-12
_olex2_exptl_crystal_mounting_method 'In paratone oil on a Kapton loop'
_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 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.728
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp1
_database_code_depnum_ccdc_archive 'CCDC 2046706'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.6573(8)
_cell_length_b                   12.4230(9)
_cell_length_c                   19.898(3)
_cell_angle_alpha                106.869(11)
_cell_angle_beta                 95.482(10)
_cell_angle_gamma                100.196(6)
_cell_volume                     2680.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0120
_cell_measurement_theta_min      1.8080
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         410000
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.383
_diffrn_reflns_Laue_measured_fraction_max 0.383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21427
_diffrn_reflns_point_group_measured_fraction_full 0.383
_diffrn_reflns_point_group_measured_fraction_max 0.383
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1795
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.383
_diffrn_measured_fraction_theta_max 0.383
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  14.00   1.00   30.00    --    7.76  67.00 157.00   49
  2  ω    -43.00   2.00   1.00   30.00    --    7.76  97.00 143.00   45
  3  ω    -14.00  51.00   1.00   30.00    --    7.76 -67.00-157.00   65
  4  ω    -39.00  14.00   1.00   30.00    --    7.76  38.00-180.00   53
  5  ω    -42.00  33.00   1.00   30.00    --   -8.54  13.00  -3.00   75
  6  ω    -35.00 -12.00   1.00   30.00    --   -8.54  77.00 -30.00   23
  7  ω      2.00  42.00   1.00   30.00    --   -8.54 -99.00  30.00   40
  8  ω    -35.00 -12.00   1.00   30.00    --   -8.54  77.00 150.00   23
  9  ω    -35.00 -12.00   1.00   30.00    --    7.76  77.00 -30.00   23
 10  ω     12.00  35.00   1.00   30.00    --    7.76 -77.00  60.00   23
 11  ω     34.00  58.00   1.00   30.00    --    7.76 -99.00  30.00   24
 12  ω     12.00  35.00   1.00   30.00    --   -8.54 -77.00-150.00   23
 13  ω    -35.00 -12.00   1.00   30.00    --   -8.54  77.00 120.00   23
 14  ω     -2.00  33.00   1.00   30.00    --   -8.54 -57.00-180.00   35
 15  ω     34.00  58.00   1.00   30.00    --    7.76 -99.00-150.00   24
 16  ω     12.00  35.00   1.00   30.00    --    7.76 -77.00  30.00   23
 17  ω    -34.00  20.00   1.00   30.00    --    7.76  53.00 -17.00   54
 18  ω     34.00  58.00   1.00   30.00    --    7.76 -99.00  60.00   24
 19  ω    -53.00   9.00   1.00   30.00    --   -8.54  81.00 -29.00   62
 20  ω    -14.00  38.00   1.00   30.00    --   -8.54 -38.00-180.00   52
 21  ω    -19.00  24.00   1.00   30.00    --   -8.54 -53.00  17.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148658000
_diffrn_orient_matrix_UB_12      -0.0157202000
_diffrn_orient_matrix_UB_13      -0.0374777000
_diffrn_orient_matrix_UB_21      -0.0321263000
_diffrn_orient_matrix_UB_22      -0.0545528000
_diffrn_orient_matrix_UB_23      -0.0007345000
_diffrn_orient_matrix_UB_31      -0.0516162000
_diffrn_orient_matrix_UB_32      0.0225598000
_diffrn_orient_matrix_UB_33      0.0041189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1609
_reflns_number_total             2149
_reflns_odcompleteness_completeness 38.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+29.6617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.b Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.c Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68595(10) 0.84653(10) 0.72036(16) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.5632(12) 0.9977(12) 0.7219(16) 0.053(7) Uiso 1 1 d . . . . .
C2 C 0.5058(17) 0.9313(17) 0.7612(15) 0.061(8) Uiso 1 1 d G . . . .
C3 C 0.4515(13) 0.8207(14) 0.7132(17) 0.037(6) Uiso 1 1 d G . . . .
H3 H 0.407955 0.760203 0.724804 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4754(13) 0.8187(12) 0.6442(16) 0.043(6) Uiso 1 1 d G . . . .
C5 C 0.5444(12) 0.9281(15) 0.6496(15) 0.033(6) Uiso 1 1 d G . . . .
H5 H 0.572391 0.950248 0.612365 0.040 Uiso 1 1 calc R . . . .
C6 C 0.656(2) 1.117(2) 0.750(3) 0.046(6) Uiso 1 1 d . . . . .
C7 C 0.771(2) 1.101(2) 0.773(3) 0.055(7) Uiso 1 1 d . . . . .
H7A H 0.777471 1.104995 0.822651 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.830907 1.160282 0.767929 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.781058 1.027054 0.745548 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.609(2) 1.215(2) 0.804(3) 0.070(8) Uiso 1 1 d . . . . .
H8A H 0.530614 1.216048 0.784759 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.660115 1.288369 0.811379 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.607718 1.199541 0.848512 0.105 Uiso 1 1 calc GR . . . .
C9 C 0.675(2) 1.160(2) 0.683(3) 0.056(7) Uiso 1 1 d . . . . .
H9A H 0.708499 1.105979 0.650064 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.726718 1.234161 0.698365 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.599924 1.164274 0.660627 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.482(2) 0.960(2) 0.841(3) 0.046(7) Uiso 1 1 d . . . . .
C11 C 0.581(2) 1.010(2) 0.888(3) 0.054(7) Uiso 1 1 d . . . . .
H11A H 0.623126 0.952036 0.893328 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.560404 1.047830 0.933508 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.629755 1.065009 0.872352 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.420(3) 0.846(2) 0.854(4) 0.072(8) Uiso 1 1 d . . . . .
H12A H 0.346152 0.814623 0.822155 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.405464 0.863264 0.902096 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.469532 0.791315 0.844973 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.383(2) 1.030(2) 0.843(4) 0.070(8) Uiso 1 1 d . . . . .
H13A H 0.384632 1.064594 0.805692 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.395229 1.089339 0.888159 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.307330 0.979403 0.836631 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.414(2) 0.727(2) 0.576(3) 0.042(6) Uiso 1 1 d . . . . .
C15 C 0.490(4) 0.645(4) 0.540(6) 0.155(17) Uiso 1 1 d . . . . .
H15A H 0.514538 0.663998 0.499071 0.233 Uiso 1 1 calc GR . . . .
H15B H 0.445291 0.566777 0.524598 0.233 Uiso 1 1 calc GR . . . .
H15C H 0.558873 0.651463 0.572760 0.233 Uiso 1 1 calc GR . . . .
C16 C 0.387(4) 0.776(4) 0.510(6) 0.17(2) Uiso 1 1 d . . . . .
H16A H 0.394682 0.858145 0.528081 0.262 Uiso 1 1 calc GR . . . .
H16B H 0.307558 0.741002 0.485992 0.262 Uiso 1 1 calc GR . . . .
H16C H 0.441248 0.758657 0.477413 0.262 Uiso 1 1 calc GR . . . .
C17 C 0.300(4) 0.665(6) 0.580(8) 0.22(3) Uiso 1 1 d . . . . .
H17A H 0.307467 0.592242 0.586245 0.325 Uiso 1 1 calc GR . . . .
H17B H 0.246931 0.652011 0.537617 0.325 Uiso 1 1 calc GR . . . .
H17C H 0.270772 0.709180 0.620380 0.325 Uiso 1 1 calc GR . . . .
C21 C 0.8473(17) 0.7899(17) 0.6354(18) 0.055(7) Uiso 1 1 d . . . . .
C20 C 0.9121(12) 0.8614(11) 0.7023(19) 0.038(6) Uiso 1 1 d G . . . .
H20 H 0.961250 0.933318 0.711251 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8885(18) 0.8040(17) 0.7533(17) 0.061(8) Uiso 1 1 d G . . . .
C18 C 0.8092(16) 0.6969(14) 0.7178(19) 0.052(8) Uiso 1 1 d G . . . .
C22 C 0.7838(13) 0.6882(12) 0.6450(18) 0.045(7) Uiso 1 1 d G . . . .
H22 H 0.734172 0.626750 0.609714 0.053 Uiso 1 1 calc R . . . .
C23 C 0.740(2) 0.608(2) 0.752(3) 0.045(6) Uiso 1 1 d . . . . .
C24 C 0.634(2) 0.651(2) 0.775(4) 0.060(7) Uiso 1 1 d . . . . .
H24A H 0.656869 0.714058 0.818684 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.579018 0.589710 0.783066 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.596576 0.676098 0.739157 0.091 Uiso 1 1 calc GR . . . .
C25 C 0.808(2) 0.569(3) 0.796(3) 0.069(8) Uiso 1 1 d . . . . .
H25A H 0.866282 0.535909 0.771282 0.103 Uiso 1 1 calc GR . . . .
H25B H 0.758598 0.511864 0.810344 0.103 Uiso 1 1 calc GR . . . .
H25C H 0.846344 0.632212 0.837349 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.682(2) 0.494(2) 0.687(3) 0.058(7) Uiso 1 1 d . . . . .
H26A H 0.633865 0.512565 0.652243 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.633830 0.439666 0.704687 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.743067 0.459914 0.666160 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.954(2) 0.854(2) 0.820(3) 0.044(6) Uiso 1 1 d . . . . .
C28 C 0.879(3) 0.871(2) 0.882(4) 0.072(8) Uiso 1 1 d . . . . .
H28A H 0.827214 0.920555 0.877095 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.931086 0.904252 0.926743 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.833974 0.797202 0.880325 0.108 Uiso 1 1 calc GR . . . .
C29 C 1.027(2) 0.982(2) 0.841(4) 0.071(8) Uiso 1 1 d . . . . .
H29A H 1.082764 0.986402 0.808863 0.106 Uiso 1 1 calc GR . . . .
H29B H 1.067348 1.005026 0.888570 0.106 Uiso 1 1 calc GR . . . .
H29C H 0.973775 1.031844 0.837234 0.106 Uiso 1 1 calc GR . . . .
C30 C 1.055(2) 0.791(2) 0.841(3) 0.064(8) Uiso 1 1 d . . . . .
H30A H 1.020737 0.711427 0.832572 0.095 Uiso 1 1 calc GR . . . .
H30B H 1.087891 0.827013 0.889934 0.095 Uiso 1 1 calc GR . . . .
H30C H 1.115350 0.797588 0.811840 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.866(2) 0.809(2) 0.564(3) 0.048(7) Uiso 1 1 d . . . . .
C32 C 0.825(4) 0.915(4) 0.561(5) 0.121(13) Uiso 1 1 d . . . . .
H32A H 0.759769 0.895207 0.522731 0.182 Uiso 1 1 calc GR . . . .
H32B H 0.888389 0.968273 0.552266 0.182 Uiso 1 1 calc GR . . . .
H32C H 0.800292 0.950964 0.604937 0.182 Uiso 1 1 calc GR . . . .
C33 C 0.816(3) 0.704(3) 0.506(5) 0.123(13) Uiso 1 1 d . . . . .
H33A H 0.795682 0.641017 0.524119 0.184 Uiso 1 1 calc GR . . . .
H33B H 0.872374 0.688004 0.474009 0.184 Uiso 1 1 calc GR . . . .
H33C H 0.746083 0.713406 0.480033 0.184 Uiso 1 1 calc GR . . . .
C34 C 0.998(3) 0.835(4) 0.560(5) 0.134(14) Uiso 1 1 d . . . . .
H34A H 1.033101 0.912322 0.590068 0.201 Uiso 1 1 calc GR . . . .
H34B H 1.010157 0.827027 0.512306 0.201 Uiso 1 1 calc GR . . . .
H34C H 1.035139 0.782057 0.577003 0.201 Uiso 1 1 calc GR . . . .
F1 F 0.7771(11) 0.3873(11) 0.2449(16) 0.060(4) Uiso 1 1 d . . . . .
F2 F 0.9214(13) 0.3515(13) 0.3474(18) 0.074(4) Uiso 1 1 d . . . . .
F3 F 1.0937(15) 0.5234(15) 0.432(2) 0.098(5) Uiso 1 1 d . . . . .
F4 F 1.1370(14) 0.7353(14) 0.413(2) 0.089(5) Uiso 1 1 d . . . . .
F5 F 1.0043(12) 0.7707(12) 0.3070(17) 0.063(4) Uiso 1 1 d . . . . .
F6 F 0.8430(12) 0.8826(12) 0.2466(17) 0.065(4) Uiso 1 1 d . . . . .
F7 F 0.7455(12) 1.0188(12) 0.3430(17) 0.069(4) Uiso 1 1 d . . . . .
F8 F 0.6013(13) 0.9298(13) 0.4222(18) 0.078(5) Uiso 1 1 d . . . . .
F9 F 0.5452(13) 0.7014(13) 0.3999(18) 0.077(4) Uiso 1 1 d . . . . .
F10 F 0.6331(11) 0.5601(11) 0.2998(16) 0.055(4) Uiso 1 1 d . . . . .
F11 F 1.0511(11) 0.6043(12) 0.1759(17) 0.060(4) Uiso 1 1 d . . . . .
F12 F 1.1321(14) 0.6481(14) 0.066(2) 0.090(5) Uiso 1 1 d . . . . .
F13 F 1.0061(17) 0.7366(16) -0.020(2) 0.119(7) Uiso 1 1 d . . . . .
F14 F 0.7933(13) 0.7826(13) 0.0127(19) 0.078(5) Uiso 1 1 d . . . . .
F15 F 0.7045(11) 0.7306(11) 0.1192(16) 0.056(4) Uiso 1 1 d . . . . .
F16 F 0.5302(11) 0.5912(11) 0.1710(16) 0.055(4) Uiso 1 1 d . . . . .
F17 F 0.3980(13) 0.4301(13) 0.0612(19) 0.083(5) Uiso 1 1 d . . . . .
F18 F 0.4844(15) 0.2521(15) -0.019(2) 0.099(5) Uiso 1 1 d . . . . .
F19 F 0.7148(12) 0.2460(12) 0.0120(17) 0.066(4) Uiso 1 1 d . . . . .
F20 F 0.8544(11) 0.4114(11) 0.1195(15) 0.052(3) Uiso 1 1 d . . . . .
C35 C 0.8883(12) 0.5844(13) 0.2731(13) 0.051(7) Uiso 1 1 d . . . . .
C40 C 0.9800(14) 0.6710(10) 0.3171(14) 0.047(7) Uiso 1 1 d G . . . .
C39 C 1.0499(12) 0.6495(12) 0.3703(14) 0.061(8) Uiso 1 1 d G . . . .
C38 C 1.0283(13) 0.5414(15) 0.3795(13) 0.065(8) Uiso 1 1 d G . . . .
C37 C 0.9367(14) 0.4548(11) 0.3355(14) 0.053(7) Uiso 1 1 d G . . . .
C36 C 0.8667(12) 0.4763(11) 0.2823(14) 0.046(6) Uiso 1 1 d G . . . .
C41 C 0.7396(13) 0.7133(11) 0.2692(13) 0.044(6) Uiso 1 1 d . . . . .
C42 C 0.7676(12) 0.8310(12) 0.2794(14) 0.051(7) Uiso 1 1 d G . . . .
C43 C 0.7208(13) 0.9058(9) 0.3305(14) 0.049(6) Uiso 1 1 d G . . . .
C44 C 0.6459(14) 0.8628(12) 0.3714(13) 0.066(8) Uiso 1 1 d G . . . .
C45 C 0.6179(13) 0.7451(13) 0.3612(13) 0.058(7) Uiso 1 1 d G . . . .
C46 C 0.6648(13) 0.6704(10) 0.3101(14) 0.046(6) Uiso 1 1 d G . . . .
C47 C 0.8701(12) 0.6648(12) 0.1507(13) 0.050(7) Uiso 1 1 d . . . . .
C48 C 0.9798(12) 0.6430(12) 0.1368(14) 0.043(6) Uiso 1 1 d G . . . .
C49 C 1.0257(11) 0.6668(13) 0.0795(14) 0.057(7) Uiso 1 1 d G . . . .
C50 C 0.9619(14) 0.7123(13) 0.0360(13) 0.080(9) Uiso 1 1 d G . . . .
C51 C 0.8522(13) 0.7341(13) 0.0499(13) 0.050(7) Uiso 1 1 d G . . . .
C52 C 0.8063(10) 0.7103(12) 0.1072(14) 0.045(6) Uiso 1 1 d G . . . .
C53 C 0.7006(12) 0.5096(12) 0.1518(13) 0.048(6) Uiso 1 1 d . . . . .
C58 C 0.7468(10) 0.4213(13) 0.1109(14) 0.045(6) Uiso 1 1 d G . . . .
C57 C 0.6751(14) 0.3352(12) 0.0537(14) 0.045(6) Uiso 1 1 d G . . . .
C56 C 0.5570(13) 0.3374(13) 0.0375(13) 0.074(9) Uiso 1 1 d G . . . .
C55 C 0.5108(10) 0.4257(14) 0.0784(14) 0.055(7) Uiso 1 1 d G . . . .
C54 C 0.5825(13) 0.5118(12) 0.1356(14) 0.048(7) Uiso 1 1 d G . . . .
B1 B 0.800(2) 0.618(2) 0.215(2) 0.047(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.549(14) . ?
Dy1 C2 2.606(17) . ?
Dy1 C3 2.680(14) . ?
Dy1 C4 2.67(2) . ?
Dy1 C5 2.590(18) . ?
Dy1 C21 2.70(2) . ?
Dy1 C20 2.675(13) . ?
Dy1 C19 2.57(2) . ?
Dy1 C18 2.535(15) . ?
Dy1 C22 2.613(18) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.59(3) . ?
C2 C3 1.4200 . ?
C2 C10 1.58(6) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.52(5) . ?
C6 C7 1.44(4) . ?
C6 C8 1.59(5) . ?
C6 C9 1.58(7) . ?
C10 C11 1.34(6) . ?
C10 C12 1.57(3) . ?
C10 C13 1.57(3) . ?
C14 C15 1.54(5) . ?
C14 C16 1.62(10) . ?
C14 C17 1.44(5) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.54(5) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.38(6) . ?
C18 C22 1.4200 . ?
C18 C23 1.60(3) . ?
C23 C24 1.49(3) . ?
C23 C25 1.37(6) . ?
C23 C26 1.61(6) . ?
C27 C28 1.56(7) . ?
C27 C29 1.57(4) . ?
C27 C30 1.60(4) . ?
C31 C32 1.50(4) . ?
C31 C33 1.45(8) . ?
C31 C34 1.53(3) . ?
F1 C36 1.35(2) . ?
F2 C37 1.356(18) . ?
F3 C38 1.33(4) . ?
F4 C39 1.35(3) . ?
F5 C40 1.298(16) . ?
F6 C42 1.33(2) . ?
F7 C43 1.326(15) . ?
F8 C44 1.32(3) . ?
F9 C45 1.35(2) . ?
F10 C46 1.303(14) . ?
F11 C48 1.33(3) . ?
F12 C49 1.337(17) . ?
F13 C50 1.36(4) . ?
F14 C51 1.30(3) . ?
F15 C52 1.286(14) . ?
F16 C54 1.32(2) . ?
F17 C55 1.341(19) . ?
F18 C56 1.38(4) . ?
F19 C57 1.36(2) . ?
F20 C58 1.281(15) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.67(4) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.67(3) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.76(4) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.71(4) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 31.95(18) . . ?
C1 Dy1 C3 52.1(2) . . ?
C1 Dy1 C4 52.2(2) . . ?
C1 Dy1 C5 32.07(16) . . ?
C1 Dy1 C21 127.4(7) . . ?
C1 Dy1 C20 127.2(5) . . ?
C1 Dy1 C19 147.5(6) . . ?
C1 Dy1 C22 147.6(10) . . ?
C2 Dy1 C3 31.13(16) . . ?
C2 Dy1 C4 51.6(2) . . ?
C2 Dy1 C21 157.2(8) . . ?
C2 Dy1 C20 154.0(6) . . ?
C2 Dy1 C22 153.5(7) . . ?
C3 Dy1 C21 139.7(9) . . ?
C4 Dy1 C3 30.79(17) . . ?
C4 Dy1 C21 111.2(9) . . ?
C4 Dy1 C20 139.2(10) . . ?
C5 Dy1 C2 52.49(19) . . ?
C5 Dy1 C3 51.7(2) . . ?
C5 Dy1 C4 31.3(2) . . ?
C5 Dy1 C21 104.8(8) . . ?
C5 Dy1 C20 121.3(7) . . ?
C5 Dy1 C22 116.2(9) . . ?
C20 Dy1 C3 169.8(11) . . ?
C20 Dy1 C21 30.65(17) . . ?
C19 Dy1 C2 148.9(9) . . ?
C19 Dy1 C3 155.0(7) . . ?
C19 Dy1 C4 157.8(8) . . ?
C19 Dy1 C5 152.6(7) . . ?
C19 Dy1 C21 51.61(18) . . ?
C19 Dy1 C20 31.31(16) . . ?
C19 Dy1 C22 52.58(18) . . ?
C18 Dy1 C1 179.4(8) . . ?
C18 Dy1 C2 148.6(6) . . ?
C18 Dy1 C3 128.4(5) . . ?
C18 Dy1 C4 127.9(7) . . ?
C18 Dy1 C5 147.6(10) . . ?
C18 Dy1 C21 52.0(2) . . ?
C18 Dy1 C20 52.3(2) . . ?
C18 Dy1 C19 32.3(2) . . ?
C18 Dy1 C22 31.98(15) . . ?
C22 Dy1 C3 122.4(7) . . ?
C22 Dy1 C4 105.2(8) . . ?
C22 Dy1 C21 31.0(2) . . ?
C22 Dy1 C20 51.5(2) . . ?
C2 C1 Dy1 76.2(6) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 129(2) . . ?
C5 C1 Dy1 75.5(8) . . ?
C5 C1 C6 122(2) . . ?
C6 C1 Dy1 104.7(11) . . ?
C1 C2 Dy1 71.8(5) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C10 133.7(17) . . ?
C3 C2 Dy1 77.3(7) . . ?
C3 C2 C10 118.0(17) . . ?
C10 C2 Dy1 122.0(18) . . ?
C2 C3 Dy1 71.6(7) . . ?
C4 C3 Dy1 74.2(8) . . ?
C4 C3 C2 108.0 . . ?
C3 C4 Dy1 75.0(7) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C14 125.0(19) . . ?
C5 C4 Dy1 71.2(5) . . ?
C5 C4 C14 125.6(19) . . ?
C14 C4 Dy1 130.2(11) . . ?
C1 C5 Dy1 72.4(8) . . ?
C4 C5 Dy1 77.5(6) . . ?
C4 C5 C1 108.0 . . ?
C7 C6 C1 110.6(17) . . ?
C7 C6 C8 116(4) . . ?
C7 C6 C9 104(2) . . ?
C8 C6 C1 112.8(18) . . ?
C9 C6 C1 107(4) . . ?
C9 C6 C8 106(2) . . ?
C11 C10 C2 113(2) . . ?
C11 C10 C12 110(4) . . ?
C11 C10 C13 117(4) . . ?
C12 C10 C2 109(4) . . ?
C13 C10 C2 103(4) . . ?
C13 C10 C12 103.3(18) . . ?
C4 C14 C15 115(4) . . ?
C4 C14 C16 114(3) . . ?
C15 C14 C16 97(5) . . ?
C17 C14 C4 114(6) . . ?
C17 C14 C15 111(4) . . ?
C17 C14 C16 103(5) . . ?
C20 C21 Dy1 73.8(8) . . ?
C20 C21 C31 125(2) . . ?
C22 C21 Dy1 71.2(5) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 C31 126(2) . . ?
C31 C21 Dy1 130.9(12) . . ?
C21 C20 Dy1 75.6(8) . . ?
C21 C20 C19 108.0 . . ?
C19 C20 Dy1 70.4(8) . . ?
C20 C19 Dy1 78.3(8) . . ?
C18 C19 Dy1 72.3(5) . . ?
C18 C19 C20 108.0 . . ?
C27 C19 Dy1 122.2(18) . . ?
C27 C19 C20 116(2) . . ?
C27 C19 C18 135(2) . . ?
C19 C18 Dy1 75.4(6) . . ?
C19 C18 C22 108.0 . . ?
C19 C18 C23 128(3) . . ?
C22 C18 Dy1 77.0(10) . . ?
C22 C18 C23 123(3) . . ?
C23 C18 Dy1 106.1(10) . . ?
C21 C22 Dy1 77.8(6) . . ?
C21 C22 C18 108.0 . . ?
C18 C22 Dy1 71.0(9) . . ?
C18 C23 C26 106(4) . . ?
C24 C23 C18 107.8(18) . . ?
C24 C23 C26 102(3) . . ?
C25 C23 C18 116(2) . . ?
C25 C23 C24 120(5) . . ?
C25 C23 C26 103(3) . . ?
C19 C27 C28 114(2) . . ?
C19 C27 C29 119(4) . . ?
C19 C27 C30 116(3) . . ?
C28 C27 C29 98(3) . . ?
C28 C27 C30 106(4) . . ?
C29 C27 C30 101(2) . . ?
C32 C31 C21 109(4) . . ?
C32 C31 C34 105(2) . . ?
C33 C31 C21 110(3) . . ?
C33 C31 C32 117(5) . . ?
C33 C31 C34 106(4) . . ?
C34 C31 C21 109(4) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 118.0(13) . . ?
C36 C35 B1 121.8(13) . . ?
F5 C40 C35 120.5(18) . . ?
F5 C40 C39 119.4(18) . . ?
C35 C40 C39 120.0 . . ?
F4 C39 C40 118.8(16) . . ?
F4 C39 C38 121.1(16) . . ?
C40 C39 C38 120.0 . . ?
F3 C38 C39 119.2(15) . . ?
F3 C38 C37 120.7(14) . . ?
C39 C38 C37 120.0 . . ?
F2 C37 C38 116.6(17) . . ?
F2 C37 C36 123.4(17) . . ?
C36 C37 C38 120.0 . . ?
F1 C36 C35 125.2(14) . . ?
F1 C36 C37 114.8(15) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 123.8(12) . . ?
C46 C41 B1 116.0(12) . . ?
F6 C42 C41 125.4(12) . . ?
F6 C42 C43 114.5(13) . . ?
C41 C42 C43 120.0 . . ?
F7 C43 C42 122.5(15) . . ?
F7 C43 C44 117.4(15) . . ?
C44 C43 C42 120.0 . . ?
F8 C44 C43 122.8(13) . . ?
F8 C44 C45 117.1(13) . . ?
C43 C44 C45 120.0 . . ?
F9 C45 C44 121.1(13) . . ?
F9 C45 C46 118.9(13) . . ?
C44 C45 C46 120.0 . . ?
F10 C46 C41 121.4(15) . . ?
F10 C46 C45 118.5(14) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 121.2(12) . . ?
C52 C47 B1 118.2(13) . . ?
F11 C48 C47 125.7(15) . . ?
F11 C48 C49 114.3(14) . . ?
C47 C48 C49 120.0 . . ?
F12 C49 C48 120.6(19) . . ?
F12 C49 C50 119.4(19) . . ?
C50 C49 C48 120.0 . . ?
F13 C50 C49 120.7(15) . . ?
F13 C50 C51 119.3(15) . . ?
C49 C50 C51 120.0 . . ?
F14 C51 C50 121.5(16) . . ?
F14 C51 C52 118.4(16) . . ?
C50 C51 C52 120.0 . . ?
F15 C52 C47 120.7(17) . . ?
F15 C52 C51 119.3(17) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 115.6(12) . . ?
C54 C53 B1 124.1(12) . . ?
F20 C58 C53 125.8(16) . . ?
F20 C58 C57 114.2(16) . . ?
C53 C58 C57 120.0 . . ?
F19 C57 C58 122.8(15) . . ?
F19 C57 C56 117.2(15) . . ?
C56 C57 C58 120.0 . . ?
F18 C56 C57 120.7(13) . . ?
F18 C56 C55 119.3(13) . . ?
C57 C56 C55 120.0 . . ?
F17 C55 C56 120.0(17) . . ?
F17 C55 C54 120.0(16) . . ?
C54 C55 C56 120.0 . . ?
F16 C54 C53 124.8(15) . . ?
F16 C54 C55 115.2(15) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C41 101(2) . . ?
C35 B1 C47 115.3(14) . . ?
C35 B1 C53 119.0(14) . . ?
C41 B1 C47 115.7(14) . . ?
C41 B1 C53 114.1(14) . . ?
C53 B1 C47 93(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.869

# start Validation Reply Form
_vrf_THETM01_dy60_hp1            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT029_dy60_hp1            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.383 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp1            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp1            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.73 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT242_dy60_hp1            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C14 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp1            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04259 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT412_dy60_hp1            
;
PROBLEM: Short Intra XH3 .. XHn     H15A     ..H16C     .       1.70 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp1            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       2185 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp3
_database_code_depnum_ccdc_archive 'CCDC 2046708'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.5239(18)
_cell_length_b                   12.176(2)
_cell_length_c                   19.539(8)
_cell_angle_alpha                106.90(3)
_cell_angle_beta                 95.05(3)
_cell_angle_gamma                100.716(14)
_cell_volume                     2547.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.2030
_cell_measurement_theta_min      1.7940
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         1010000
_diffrn_reflns_av_R_equivalents  0.2160
_diffrn_reflns_av_unetI/netI     0.1698
_diffrn_reflns_Laue_measured_fraction_full 0.371
_diffrn_reflns_Laue_measured_fraction_max 0.371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12263
_diffrn_reflns_point_group_measured_fraction_full 0.371
_diffrn_reflns_point_group_measured_fraction_max 0.371
_diffrn_reflns_theta_full        20.807
_diffrn_reflns_theta_max         20.807
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.371
_diffrn_measured_fraction_theta_max 0.371
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00  30.00   24
  2  ω    -33.00  20.00   1.00   30.00    --    7.60  53.00 -17.00   53
  3  ω    -36.00   9.00   1.00   30.00    --    7.60  81.00 -29.00   45
  4  ω    -35.00  14.00   1.00   30.00    --    7.60  67.00 157.00   49
  5  ω    -14.00  35.00   1.00   30.00    --   -8.46 -67.00-157.00   49
  6  ω    -42.00  33.00   1.00   30.00    --   -8.46  13.00  -3.00   75
  7  ω    -35.00 -12.00   1.00   30.00    --   -8.46  77.00 150.00   23
  8  ω     -9.00  36.00   1.00   30.00    --   -8.46 -81.00  29.00   45
  9  ω     12.00  35.00   1.00   30.00    --    7.60 -77.00  60.00   23
 10  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00-150.00   24
 11  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00   0.00   24
 12  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00  60.00   24
 13  ω     12.00  51.00   1.00   30.00    --    7.60 -77.00-150.00   39
 14  ω     12.00  35.00   1.00   30.00    --    7.60 -77.00  30.00   23
 15  ω    -35.00 -12.00   1.00   30.00    --   -8.46  77.00 120.00   23
 16  ω     20.00  80.00   1.00   30.00    --    7.60-135.00  57.00   60
 17  ω     -1.00  48.00   1.00   30.00    --    7.60 -57.00-150.00   49
 18  ω    -20.00   5.00   1.00   30.00    --   -8.46 -53.00  17.00   25
 19  ω    -50.00  20.00   1.00   30.00    --   -8.46  53.00 162.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145240000
_diffrn_orient_matrix_UB_12      -0.0156853000
_diffrn_orient_matrix_UB_13      -0.0381353000
_diffrn_orient_matrix_UB_21      -0.0316065000
_diffrn_orient_matrix_UB_22      -0.0565095000
_diffrn_orient_matrix_UB_23      -0.0011300000
_diffrn_orient_matrix_UB_31      -0.0529706000
_diffrn_orient_matrix_UB_32      0.0214396000
_diffrn_orient_matrix_UB_33      0.0041917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1210
_reflns_number_total             1981
_reflns_odcompleteness_completeness 37.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1243
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.c Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68715(15) 0.84719(14) 0.7211(2) 0.0504(10) Uiso 1 1 d . . . . .
C1 C 0.5622(18) 0.9992(15) 0.724(2) 0.059(11) Uiso 1 1 d . . . . .
C2 C 0.504(2) 0.931(2) 0.765(2) 0.034(9) Uiso 1 1 d G . . . .
C3 C 0.449(2) 0.8182(19) 0.716(3) 0.058(11) Uiso 1 1 d G . . . .
H3 H 0.404604 0.756418 0.728273 0.069 Uiso 1 1 calc R . . . .
C4 C 0.4720(19) 0.8160(17) 0.646(2) 0.026(8) Uiso 1 1 d G . . . .
C5 C 0.5421(19) 0.928(2) 0.651(2) 0.059(11) Uiso 1 1 d G . . . .
H5 H 0.570032 0.950402 0.612364 0.070 Uiso 1 1 calc R . . . .
C6 C 0.654(3) 1.122(3) 0.757(5) 0.041(9) Uiso 1 1 d . . . . .
C7 C 0.771(3) 1.106(3) 0.781(5) 0.047(10) Uiso 1 1 d . . . . .
H7A H 0.778344 1.115807 0.832093 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.831648 1.164320 0.772780 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.779238 1.029114 0.755171 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.609(3) 1.219(3) 0.808(5) 0.062(11) Uiso 1 1 d . . . . .
H8A H 0.531783 1.221854 0.786627 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.663745 1.293326 0.815212 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.604368 1.204588 0.852979 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.679(4) 1.165(4) 0.685(6) 0.070(12) Uiso 1 1 d . . . . .
H9A H 0.690997 1.099686 0.646746 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.749340 1.227447 0.697790 0.105 Uiso 1 1 calc GR . . . .
H9C H 0.611828 1.192112 0.669346 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.478(3) 0.955(3) 0.849(5) 0.033(8) Uiso 1 1 d . . . . .
C11 C 0.581(3) 1.007(3) 0.890(5) 0.041(9) Uiso 1 1 d . . . . .
H11A H 0.625354 0.948353 0.893076 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.567127 1.047125 0.938024 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.625029 1.061924 0.870665 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.413(4) 0.840(3) 0.856(6) 0.071(12) Uiso 1 1 d . . . . .
H12A H 0.336512 0.814887 0.825745 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.401608 0.851225 0.905515 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.458928 0.781600 0.841477 0.106 Uiso 1 1 calc GR . . . .
C13 C 0.382(3) 1.032(3) 0.856(4) 0.046(9) Uiso 1 1 d . . . . .
H13A H 0.404493 1.094068 0.835378 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.376467 1.066172 0.906402 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.305734 0.983755 0.831214 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.423(3) 0.719(3) 0.582(5) 0.049(10) Uiso 1 1 d . . . . .
C15 C 0.509(5) 0.653(5) 0.549(7) 0.13(2) Uiso 1 1 d . . . . .
H15A H 0.468037 0.589750 0.506854 0.194 Uiso 1 1 calc R . . . .
H15B H 0.569242 0.704837 0.535063 0.194 Uiso 1 1 calc R . . . .
H15C H 0.545502 0.622012 0.582937 0.194 Uiso 1 1 calc R . . . .
C16 C 0.372(4) 0.773(4) 0.516(6) 0.072(13) Uiso 1 1 d . . . . .
H16A H 0.335260 0.836765 0.536931 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.314329 0.711387 0.479879 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.437713 0.800343 0.493668 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.314(5) 0.632(5) 0.581(7) 0.113(18) Uiso 1 1 d . . . . .
H17A H 0.302358 0.635704 0.629739 0.170 Uiso 1 1 calc GR . . . .
H17B H 0.321700 0.554098 0.555170 0.170 Uiso 1 1 calc GR . . . .
H17C H 0.245891 0.649154 0.557449 0.170 Uiso 1 1 calc GR . . . .
C21 C 0.854(3) 0.801(3) 0.635(3) 0.055(11) Uiso 1 1 d . . . . .
C20 C 0.9166(18) 0.8708(14) 0.704(3) 0.048(11) Uiso 1 1 d G . . . .
H20 H 0.964918 0.945887 0.715598 0.058 Uiso 1 1 calc R . . . .
C19 C 0.892(2) 0.806(2) 0.753(3) 0.045(10) Uiso 1 1 d G . . . .
C18 C 0.815(2) 0.6961(18) 0.714(3) 0.028(9) Uiso 1 1 d G . . . .
C22 C 0.791(2) 0.6929(19) 0.641(3) 0.051(12) Uiso 1 1 d G . . . .
H22 H 0.743141 0.630877 0.603146 0.062 Uiso 1 1 calc R . . . .
C23 C 0.740(3) 0.609(3) 0.751(5) 0.043(10) Uiso 1 1 d . . . . .
C24 C 0.636(4) 0.660(4) 0.782(5) 0.071(12) Uiso 1 1 d . . . . .
H24A H 0.639486 0.661907 0.832027 0.107 Uiso 1 1 calc GR . . . .
H24B H 0.561417 0.610451 0.755274 0.107 Uiso 1 1 calc GR . . . .
H24C H 0.642223 0.737913 0.779503 0.107 Uiso 1 1 calc GR . . . .
C25 C 0.812(3) 0.571(3) 0.802(5) 0.057(11) Uiso 1 1 d . . . . .
H25A H 0.890230 0.570136 0.788176 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.773733 0.493263 0.800525 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.819500 0.624433 0.849708 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.684(4) 0.487(3) 0.678(6) 0.076(13) Uiso 1 1 d . . . . .
H26A H 0.643071 0.508114 0.640634 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.628475 0.431491 0.692710 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.747630 0.451601 0.660518 0.114 Uiso 1 1 calc GR . . . .
C27 C 0.959(3) 0.868(3) 0.832(5) 0.033(9) Uiso 1 1 d . . . . .
C28 C 0.881(4) 0.878(4) 0.888(6) 0.077(13) Uiso 1 1 d . . . . .
H28A H 0.826724 0.926005 0.881331 0.116 Uiso 1 1 calc GR . . . .
H28B H 0.928507 0.912652 0.935057 0.116 Uiso 1 1 calc GR . . . .
H28C H 0.836267 0.800730 0.884448 0.116 Uiso 1 1 calc GR . . . .
C29 C 1.032(4) 0.990(3) 0.842(5) 0.071(12) Uiso 1 1 d . . . . .
H29A H 1.097848 0.983220 0.814928 0.107 Uiso 1 1 calc GR . . . .
H29B H 1.062612 1.028952 0.892200 0.107 Uiso 1 1 calc GR . . . .
H29C H 0.982918 1.034280 0.824458 0.107 Uiso 1 1 calc GR . . . .
C30 C 1.066(4) 0.805(4) 0.857(6) 0.072(12) Uiso 1 1 d . . . . .
H30A H 1.030139 0.732448 0.864687 0.108 Uiso 1 1 calc GR . . . .
H30B H 1.114219 0.857201 0.901411 0.108 Uiso 1 1 calc GR . . . .
H30C H 1.115322 0.789386 0.819971 0.108 Uiso 1 1 calc GR . . . .
C31 C 0.875(3) 0.825(3) 0.563(5) 0.047(10) Uiso 1 1 d . . . . .
C32 C 0.814(4) 0.918(4) 0.559(5) 0.070(12) Uiso 1 1 d . . . . .
H32A H 0.747323 0.913951 0.585274 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.786812 0.907774 0.509734 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.868560 0.992987 0.580720 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.845(4) 0.720(4) 0.517(6) 0.079(13) Uiso 1 1 d . . . . .
H33A H 0.911867 0.683948 0.514694 0.118 Uiso 1 1 calc GR . . . .
H33B H 0.819411 0.725797 0.469907 0.118 Uiso 1 1 calc GR . . . .
H33C H 0.780270 0.674086 0.531122 0.118 Uiso 1 1 calc GR . . . .
C34 C 1.005(3) 0.859(3) 0.550(6) 0.063(11) Uiso 1 1 d . . . . .
H34A H 1.052452 0.915432 0.592751 0.095 Uiso 1 1 calc GR . . . .
H34B H 1.005753 0.893346 0.511015 0.095 Uiso 1 1 calc GR . . . .
H34C H 1.037545 0.790258 0.536430 0.095 Uiso 1 1 calc GR . . . .
F1 F 0.7835(17) 0.3882(16) 0.255(3) 0.063(6) Uiso 1 1 d . . . . .
F2 F 0.9325(18) 0.3529(17) 0.353(3) 0.069(6) Uiso 1 1 d . . . . .
F3 F 1.102(2) 0.530(2) 0.440(3) 0.096(8) Uiso 1 1 d . . . . .
F4 F 1.139(2) 0.746(2) 0.414(3) 0.092(7) Uiso 1 1 d . . . . .
F5 F 1.0043(15) 0.7805(15) 0.314(2) 0.048(5) Uiso 1 1 d . . . . .
F6 F 0.8369(17) 0.8896(17) 0.252(2) 0.061(6) Uiso 1 1 d . . . . .
F7 F 0.7333(16) 1.0271(15) 0.348(2) 0.057(5) Uiso 1 1 d . . . . .
F8 F 0.5890(18) 0.9383(17) 0.428(3) 0.073(6) Uiso 1 1 d . . . . .
F9 F 0.533(2) 0.6988(19) 0.403(3) 0.086(7) Uiso 1 1 d . . . . .
F10 F 0.6304(15) 0.5592(15) 0.307(2) 0.050(5) Uiso 1 1 d . . . . .
F11 F 1.0521(15) 0.6088(15) 0.182(2) 0.046(5) Uiso 1 1 d . . . . .
F12 F 1.129(2) 0.6320(19) 0.064(3) 0.089(7) Uiso 1 1 d . . . . .
F13 F 0.995(2) 0.712(2) -0.026(3) 0.098(8) Uiso 1 1 d . . . . .
F14 F 0.7846(17) 0.7720(17) 0.007(3) 0.064(6) Uiso 1 1 d . . . . .
F15 F 0.6985(17) 0.7318(16) 0.119(3) 0.060(6) Uiso 1 1 d . . . . .
F16 F 0.5299(16) 0.5937(15) 0.177(2) 0.051(5) Uiso 1 1 d . . . . .
F17 F 0.4002(18) 0.4371(18) 0.060(3) 0.075(7) Uiso 1 1 d . . . . .
F18 F 0.492(2) 0.259(2) -0.029(3) 0.102(8) Uiso 1 1 d . . . . .
F19 F 0.7225(18) 0.2523(17) 0.013(3) 0.066(6) Uiso 1 1 d . . . . .
F20 F 0.8587(16) 0.4135(15) 0.125(2) 0.048(5) Uiso 1 1 d . . . . .
C35 C 0.891(2) 0.589(2) 0.280(2) 0.046(9) Uiso 1 1 d . . . . .
C40 C 0.984(2) 0.6785(15) 0.324(2) 0.061(11) Uiso 1 1 d G . . . .
C39 C 1.0558(19) 0.657(2) 0.378(2) 0.076(13) Uiso 1 1 d G . . . .
C38 C 1.035(2) 0.547(3) 0.387(2) 0.071(13) Uiso 1 1 d G . . . .
C37 C 0.942(2) 0.4575(18) 0.343(2) 0.088(15) Uiso 1 1 d G . . . .
C36 C 0.870(2) 0.4788(17) 0.289(2) 0.067(12) Uiso 1 1 d G . . . .
C41 C 0.7353(17) 0.7155(15) 0.2745(18) 0.034(8) Uiso 1 1 d . . . . .
C42 C 0.7599(17) 0.8359(16) 0.2851(18) 0.040(9) Uiso 1 1 d G . . . .
C43 C 0.7083(19) 0.9091(12) 0.3362(19) 0.057(11) Uiso 1 1 d G . . . .
C44 C 0.6320(18) 0.8619(17) 0.3768(17) 0.059(11) Uiso 1 1 d G . . . .
C45 C 0.6073(17) 0.7415(18) 0.3662(18) 0.052(10) Uiso 1 1 d G . . . .
C46 C 0.6589(18) 0.6683(13) 0.3151(19) 0.043(9) Uiso 1 1 d G . . . .
C47 C 0.8673(19) 0.6681(16) 0.1523(19) 0.045(10) Uiso 1 1 d . . . . .
C48 C 0.9774(17) 0.6436(15) 0.1379(19) 0.037(9) Uiso 1 1 d G . . . .
C49 C 1.0215(15) 0.6592(16) 0.077(2) 0.034(9) Uiso 1 1 d G . . . .
C50 C 0.955(2) 0.6992(16) 0.0297(18) 0.066(13) Uiso 1 1 d G . . . .
C51 C 0.8453(18) 0.7236(16) 0.0440(19) 0.032(8) Uiso 1 1 d G . . . .
C52 C 0.8012(14) 0.7081(16) 0.105(2) 0.040(9) Uiso 1 1 d G . . . .
C53 C 0.7034(19) 0.5083(16) 0.1530(19) 0.042(9) Uiso 1 1 d . . . . .
C58 C 0.7481(15) 0.4184(19) 0.110(2) 0.047(10) Uiso 1 1 d G . . . .
C57 C 0.675(2) 0.3347(16) 0.0497(19) 0.041(9) Uiso 1 1 d G . . . .
C56 C 0.5568(19) 0.3410(18) 0.0334(19) 0.066(12) Uiso 1 1 d G . . . .
C55 C 0.5122(15) 0.431(2) 0.077(2) 0.042(9) Uiso 1 1 d G . . . .
C54 C 0.585(2) 0.5146(17) 0.137(2) 0.069(12) Uiso 1 1 d G . . . .
B1 B 0.799(3) 0.623(3) 0.224(3) 0.049(12) Uiso 1 1 d . . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.54(2) . ?
Dy1 C2 2.61(2) . ?
Dy1 C3 2.69(2) . ?
Dy1 C4 2.67(3) . ?
Dy1 C5 2.58(3) . ?
Dy1 C21 2.70(3) . ?
Dy1 C20 2.667(19) . ?
Dy1 C19 2.57(3) . ?
Dy1 C18 2.543(19) . ?
Dy1 C22 2.63(3) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.58(5) . ?
C2 C3 1.4200 . ?
C2 C10 1.65(9) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.42(8) . ?
C6 C7 1.45(6) . ?
C6 C8 1.51(7) . ?
C6 C9 1.66(11) . ?
C10 C11 1.30(7) . ?
C10 C12 1.51(4) . ?
C10 C13 1.57(4) . ?
C14 C15 1.46(7) . ?
C14 C16 1.72(11) . ?
C14 C17 1.48(5) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.53(8) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.57(9) . ?
C18 C22 1.4200 . ?
C18 C23 1.61(6) . ?
C23 C24 1.55(5) . ?
C23 C25 1.47(9) . ?
C23 C26 1.70(11) . ?
C27 C28 1.46(9) . ?
C27 C29 1.52(4) . ?
C27 C30 1.67(6) . ?
C31 C32 1.45(4) . ?
C31 C33 1.30(9) . ?
C31 C34 1.55(4) . ?
F1 C36 1.30(3) . ?
F2 C37 1.33(3) . ?
F3 C38 1.33(5) . ?
F4 C39 1.28(4) . ?
F5 C40 1.29(2) . ?
F6 C42 1.32(3) . ?
F7 C43 1.36(2) . ?
F8 C44 1.36(4) . ?
F9 C45 1.29(4) . ?
F10 C46 1.267(19) . ?
F11 C48 1.36(4) . ?
F12 C49 1.36(2) . ?
F13 C50 1.26(6) . ?
F14 C51 1.30(4) . ?
F15 C52 1.30(2) . ?
F16 C54 1.35(3) . ?
F17 C55 1.32(3) . ?
F18 C56 1.38(5) . ?
F19 C57 1.30(3) . ?
F20 C58 1.30(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.65(6) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.61(4) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.83(6) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.77(5) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 32.0(2) . . ?
C1 Dy1 C3 52.0(3) . . ?
C1 Dy1 C4 52.2(4) . . ?
C1 Dy1 C5 32.2(3) . . ?
C1 Dy1 C21 126.1(11) . . ?
C1 Dy1 C20 126.3(7) . . ?
C1 Dy1 C19 147.6(8) . . ?
C1 Dy1 C18 177.9(13) . . ?
C1 Dy1 C22 146.3(15) . . ?
C2 Dy1 C3 31.0(2) . . ?
C2 Dy1 C4 51.5(3) . . ?
C2 Dy1 C21 156.5(11) . . ?
C2 Dy1 C20 152.5(8) . . ?
C2 Dy1 C22 154.8(10) . . ?
C3 Dy1 C21 141.2(14) . . ?
C4 Dy1 C3 30.7(2) . . ?
C4 Dy1 C21 112.3(13) . . ?
C5 Dy1 C2 52.5(3) . . ?
C5 Dy1 C3 51.6(3) . . ?
C5 Dy1 C4 31.3(3) . . ?
C5 Dy1 C21 104.4(11) . . ?
C5 Dy1 C20 121.5(11) . . ?
C5 Dy1 C22 115.2(13) . . ?
C20 Dy1 C3 171.1(15) . . ?
C20 Dy1 C4 140.5(15) . . ?
C20 Dy1 C21 30.7(3) . . ?
C19 Dy1 C2 148.7(13) . . ?
C19 Dy1 C3 154.9(10) . . ?
C19 Dy1 C4 157.9(10) . . ?
C19 Dy1 C5 152.9(11) . . ?
C19 Dy1 C21 51.6(3) . . ?
C19 Dy1 C20 31.4(2) . . ?
C19 Dy1 C22 52.5(2) . . ?
C18 Dy1 C2 150.0(10) . . ?
C18 Dy1 C3 129.1(6) . . ?
C18 Dy1 C4 127.4(10) . . ?
C18 Dy1 C5 146.3(14) . . ?
C18 Dy1 C21 51.9(3) . . ?
C18 Dy1 C20 52.3(3) . . ?
C18 Dy1 C19 32.3(3) . . ?
C18 Dy1 C22 31.8(2) . . ?
C22 Dy1 C3 123.9(9) . . ?
C22 Dy1 C4 105.6(11) . . ?
C22 Dy1 C21 30.9(3) . . ?
C22 Dy1 C20 51.4(3) . . ?
C2 C1 Dy1 76.9(10) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126(4) . . ?
C5 C1 Dy1 75.4(11) . . ?
C5 C1 C6 125(4) . . ?
C6 C1 Dy1 104.7(16) . . ?
C1 C2 Dy1 71.2(9) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C10 136(2) . . ?
C3 C2 Dy1 77.7(9) . . ?
C3 C2 C10 115(2) . . ?
C10 C2 Dy1 122(2) . . ?
C2 C3 Dy1 71.3(9) . . ?
C2 C3 C4 108.0 . . ?
C4 C3 Dy1 73.9(11) . . ?
C3 C4 Dy1 75.5(10) . . ?
C3 C4 C14 124(3) . . ?
C5 C4 Dy1 70.6(8) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C14 128(3) . . ?
C14 C4 Dy1 123.4(19) . . ?
C1 C5 Dy1 72.4(10) . . ?
C4 C5 Dy1 78.1(8) . . ?
C4 C5 C1 108.0 . . ?
C1 C6 C9 104(6) . . ?
C7 C6 C1 111(2) . . ?
C7 C6 C8 116(6) . . ?
C7 C6 C9 102(4) . . ?
C8 C6 C1 116(3) . . ?
C8 C6 C9 106(4) . . ?
C11 C10 C2 107(4) . . ?
C11 C10 C12 118(6) . . ?
C11 C10 C13 115(4) . . ?
C12 C10 C2 108(5) . . ?
C12 C10 C13 104(3) . . ?
C13 C10 C2 105(5) . . ?
C4 C14 C15 115(5) . . ?
C4 C14 C16 108(3) . . ?
C4 C14 C17 121(7) . . ?
C15 C14 C16 103(7) . . ?
C15 C14 C17 108(4) . . ?
C17 C14 C16 99(5) . . ?
C20 C21 Dy1 73.3(11) . . ?
C20 C21 C31 125(3) . . ?
C22 C21 Dy1 71.7(6) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 C31 125(3) . . ?
C31 C21 Dy1 132(2) . . ?
C21 C20 Dy1 76.0(12) . . ?
C21 C20 C19 108.0 . . ?
C19 C20 Dy1 70.5(11) . . ?
C20 C19 Dy1 78.1(11) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 C27 115(3) . . ?
C18 C19 Dy1 72.9(7) . . ?
C18 C19 C27 137(3) . . ?
C27 C19 Dy1 118(2) . . ?
C19 C18 Dy1 74.9(9) . . ?
C19 C18 C23 124(4) . . ?
C22 C18 Dy1 77.3(14) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 C23 126(4) . . ?
C23 C18 Dy1 101.4(14) . . ?
C21 C22 Dy1 77.5(8) . . ?
C21 C22 C18 108.0 . . ?
C18 C22 Dy1 70.8(13) . . ?
C18 C23 C26 102(5) . . ?
C24 C23 C18 111(3) . . ?
C24 C23 C26 109(4) . . ?
C25 C23 C18 115(3) . . ?
C25 C23 C24 113(6) . . ?
C25 C23 C26 106(4) . . ?
C19 C27 C30 115(5) . . ?
C28 C27 C19 115(4) . . ?
C28 C27 C29 108(5) . . ?
C28 C27 C30 106(6) . . ?
C29 C27 C19 112(6) . . ?
C29 C27 C30 100(3) . . ?
C21 C31 C34 119(6) . . ?
C32 C31 C21 107(5) . . ?
C32 C31 C34 109(3) . . ?
C33 C31 C21 102(5) . . ?
C33 C31 C32 122(7) . . ?
C33 C31 C34 99(5) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 118(2) . . ?
C36 C35 B1 122(2) . . ?
F5 C40 C35 120(3) . . ?
F5 C40 C39 120(3) . . ?
C39 C40 C35 120.0 . . ?
F4 C39 C40 114(3) . . ?
F4 C39 C38 126(3) . . ?
C40 C39 C38 120.0 . . ?
F3 C38 C39 119(2) . . ?
F3 C38 C37 121(2) . . ?
C37 C38 C39 120.0 . . ?
F2 C37 C38 116(3) . . ?
F2 C37 C36 124(3) . . ?
C38 C37 C36 120.0 . . ?
F1 C36 C35 127(3) . . ?
F1 C36 C37 112(3) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 125.0(17) . . ?
C46 C41 B1 114.7(17) . . ?
F6 C42 C41 124.3(16) . . ?
F6 C42 C43 115.6(16) . . ?
C41 C42 C43 120.0 . . ?
F7 C43 C42 120.7(19) . . ?
F7 C43 C44 119.3(19) . . ?
C44 C43 C42 120.0 . . ?
F8 C44 C43 117.3(18) . . ?
F8 C44 C45 122.6(18) . . ?
C43 C44 C45 120.0 . . ?
F9 C45 C44 119.1(18) . . ?
F9 C45 C46 120.8(19) . . ?
C46 C45 C44 120.0 . . ?
F10 C46 C41 123(2) . . ?
F10 C46 C45 117(2) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 119.1(18) . . ?
C52 C47 B1 120.0(18) . . ?
F11 C48 C47 125(2) . . ?
F11 C48 C49 115(2) . . ?
C47 C48 C49 120.0 . . ?
F12 C49 C48 118(3) . . ?
F12 C49 C50 122(3) . . ?
C50 C49 C48 120.0 . . ?
F13 C50 C49 120(2) . . ?
F13 C50 C51 120(2) . . ?
C51 C50 C49 120.0 . . ?
F14 C51 C50 123(2) . . ?
F14 C51 C52 116(2) . . ?
C50 C51 C52 120.0 . . ?
F15 C52 C47 120(3) . . ?
F15 C52 C51 120(3) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 120.4(17) . . ?
C54 C53 B1 119.3(17) . . ?
F20 C58 C53 120(2) . . ?
F20 C58 C57 120(2) . . ?
C53 C58 C57 120.0 . . ?
F19 C57 C58 116(2) . . ?
F19 C57 C56 124(2) . . ?
C56 C57 C58 120.0 . . ?
F18 C56 C57 116.5(19) . . ?
F18 C56 C55 123.4(19) . . ?
C57 C56 C55 120.0 . . ?
F17 C55 C56 120(2) . . ?
F17 C55 C54 120(2) . . ?
C54 C55 C56 120.0 . . ?
F16 C54 C53 126(2) . . ?
F16 C54 C55 114(2) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C47 115(2) . . ?
C35 B1 C53 119(2) . . ?
C41 B1 C35 105(3) . . ?
C41 B1 C47 116(2) . . ?
C41 B1 C53 116(2) . . ?
C53 B1 C47 86(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.577
_oxdiff_exptl_absorpt_empirical_full_min 0.549

# start Validation Reply Form
_vrf_ATOM007_dy60_hp3            
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_THETM01_dy60_hp3            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_RINTA01_dy60_hp3            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT029_dy60_hp3            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.371 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp3            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT412_dy60_hp3            
;
PROBLEM: Short Intra XH3 .. XHn     H33A     ..H34C     .       1.68 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT020_dy60_hp3            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.216 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp3            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.28 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp3            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.06138 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT360_dy60_hp3            
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C10      - C11      .       1.31 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp3            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       2182 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp2
_database_code_depnum_ccdc_archive 'CCDC 2046707'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58DyBF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.6015(8)
_cell_length_b                   12.2877(10)
_cell_length_c                   19.663(4)
_cell_angle_alpha                106.861(12)
_cell_angle_beta                 95.211(11)
_cell_angle_gamma                100.515(7)
_cell_volume                     2606.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8890
_cell_measurement_theta_min      1.8040
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         650000
_diffrn_reflns_av_R_equivalents  0.1622
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.379
_diffrn_reflns_Laue_measured_fraction_max 0.379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17781
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.379
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1795
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.379
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  51.00   1.00   30.00    --    7.76 -77.00-150.00   39
  2  ω    -37.00   7.00   1.00   30.00    --    7.76   0.00-150.00   44
  3  ω    -46.00  29.00   1.00   30.00    --    7.76  26.00  -7.00   75
  4  ω      2.00  42.00   1.00   30.00    --   -8.54 -99.00  30.00   40
  5  ω    -25.00  37.00   1.00   30.00    --   -8.54 -39.00  12.00   62
  6  ω    -68.00  -7.00   1.00   30.00    --   -8.54 114.00 135.00   61
  7  ω     20.00  64.00   1.00   30.00    --   -8.54-135.00  57.00   44
  8  ω    -20.00  33.00   1.00   30.00    --   -8.54 -53.00-162.00   53
  9  ω    -68.00  -7.00   1.00   30.00    --   -8.54 114.00 -45.00   61
 10  ω     -2.00  37.00   1.00   30.00    --    7.76 -97.00  35.00   39
 11  ω     34.00  58.00   1.00   30.00    --    7.76 -99.00  30.00   24
 12  ω    -35.00 -12.00   1.00   30.00    --    7.76  77.00 150.00   23
 13  ω     12.00  35.00   1.00   30.00    --    7.76 -77.00  60.00   23
 14  ω    -35.00 -12.00   1.00   30.00    --   -8.54  77.00 120.00   23
 15  ω    -53.00   9.00   1.00   30.00    --   -8.54  81.00 151.00   62
 16  ω    -50.00  20.00   1.00   30.00    --   -8.54  53.00 -17.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147499000
_diffrn_orient_matrix_UB_12      -0.0159885000
_diffrn_orient_matrix_UB_13      -0.0379087000
_diffrn_orient_matrix_UB_21      -0.0293216000
_diffrn_orient_matrix_UB_22      -0.0564881000
_diffrn_orient_matrix_UB_23      -0.0009371000
_diffrn_orient_matrix_UB_31      -0.0536828000
_diffrn_orient_matrix_UB_32      0.0193694000
_diffrn_orient_matrix_UB_33      0.0040974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1429
_reflns_number_total             2069
_reflns_odcompleteness_completeness 38.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1279P)²+20.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.b Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.c Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68661(11) 0.84739(12) 0.72042(17) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.5624(14) 0.9983(13) 0.7228(18) 0.049(8) Uiso 1 1 d . . . . .
C2 C 0.5036(19) 0.930(2) 0.7620(17) 0.053(8) Uiso 1 1 d G . . . .
C3 C 0.4494(15) 0.8186(16) 0.7129(19) 0.045(7) Uiso 1 1 d G . . . .
H3 H 0.405154 0.756915 0.724282 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4747(14) 0.8176(14) 0.6434(18) 0.031(6) Uiso 1 1 d G . . . .
C5 C 0.5445(14) 0.9286(17) 0.6496(18) 0.040(7) Uiso 1 1 d G . . . .
H5 H 0.573466 0.951720 0.612190 0.048 Uiso 1 1 calc R . . . .
C6 C 0.654(2) 1.119(2) 0.755(3) 0.038(7) Uiso 1 1 d . . . . .
C7 C 0.772(2) 1.104(2) 0.780(3) 0.045(7) Uiso 1 1 d . . . . .
H7A H 0.785007 1.126537 0.831084 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.831312 1.153016 0.763839 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.776383 1.024469 0.759775 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.608(2) 1.218(2) 0.806(4) 0.063(9) Uiso 1 1 d . . . . .
H8A H 0.533365 1.224246 0.782986 0.095 Uiso 1 1 calc GR . . . .
H8B H 0.664437 1.290731 0.815705 0.095 Uiso 1 1 calc GR . . . .
H8C H 0.597267 1.201859 0.849784 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.679(2) 1.165(2) 0.682(3) 0.049(7) Uiso 1 1 d . . . . .
H9A H 0.713487 1.110955 0.649649 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.731550 1.240668 0.698350 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.604751 1.170391 0.658535 0.074 Uiso 1 1 calc GR . . . .
C10 C 0.484(3) 0.957(3) 0.842(4) 0.055(8) Uiso 1 1 d . . . . .
C11 C 0.583(2) 1.013(3) 0.898(4) 0.059(8) Uiso 1 1 d . . . . .
H11A H 0.629891 0.957501 0.902473 0.089 Uiso 1 1 calc GR . . . .
H11B H 0.555249 1.042958 0.942920 0.089 Uiso 1 1 calc GR . . . .
H11C H 0.631521 1.075956 0.887064 0.089 Uiso 1 1 calc GR . . . .
C12 C 0.418(3) 0.842(3) 0.855(5) 0.073(10) Uiso 1 1 d . . . . .
H12A H 0.350056 0.805129 0.818882 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.393989 0.861318 0.901713 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.471385 0.789918 0.852745 0.110 Uiso 1 1 calc GR . . . .
C13 C 0.384(3) 1.033(3) 0.849(4) 0.065(9) Uiso 1 1 d . . . . .
H13A H 0.411437 1.101382 0.835973 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.369035 1.054800 0.897808 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.312767 0.987075 0.817635 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.413(2) 0.722(2) 0.571(4) 0.042(7) Uiso 1 1 d . . . . .
C15 C 0.501(4) 0.647(4) 0.539(5) 0.101(12) Uiso 1 1 d . . . . .
H15A H 0.559554 0.691208 0.520759 0.151 Uiso 1 1 calc GR . . . .
H15B H 0.457767 0.579002 0.500898 0.151 Uiso 1 1 calc GR . . . .
H15C H 0.538431 0.622789 0.576150 0.151 Uiso 1 1 calc GR . . . .
C16 C 0.377(3) 0.773(3) 0.515(4) 0.084(11) Uiso 1 1 d . . . . .
H16A H 0.387352 0.855954 0.535931 0.125 Uiso 1 1 calc GR . . . .
H16B H 0.295006 0.739455 0.495212 0.125 Uiso 1 1 calc GR . . . .
H16C H 0.424753 0.757296 0.477345 0.125 Uiso 1 1 calc GR . . . .
C17 C 0.302(4) 0.641(4) 0.575(7) 0.146(18) Uiso 1 1 d . . . . .
H17A H 0.318292 0.606115 0.611931 0.219 Uiso 1 1 calc GR . . . .
H17B H 0.275557 0.580627 0.529780 0.219 Uiso 1 1 calc GR . . . .
H17C H 0.241197 0.683638 0.586716 0.219 Uiso 1 1 calc GR . . . .
C21 C 0.8507(19) 0.7941(19) 0.634(2) 0.064(9) Uiso 1 1 d . . . . .
C20 C 0.9146(14) 0.8664(12) 0.702(2) 0.050(8) Uiso 1 1 d G . . . .
H20 H 0.963002 0.939918 0.711612 0.060 Uiso 1 1 calc R . . . .
C19 C 0.8915(18) 0.8066(18) 0.7530(19) 0.043(8) Uiso 1 1 d G . . . .
C18 C 0.8134(17) 0.6974(15) 0.716(2) 0.042(8) Uiso 1 1 d G . . . .
C22 C 0.7882(15) 0.6897(14) 0.643(2) 0.037(7) Uiso 1 1 d G . . . .
H22 H 0.739333 0.627198 0.606971 0.045 Uiso 1 1 calc R . . . .
C23 C 0.746(2) 0.612(2) 0.752(3) 0.037(7) Uiso 1 1 d . . . . .
C24 C 0.632(3) 0.651(3) 0.772(5) 0.077(10) Uiso 1 1 d . . . . .
H24A H 0.647197 0.705242 0.819511 0.116 Uiso 1 1 calc GR . . . .
H24B H 0.572074 0.584345 0.769509 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.604461 0.688004 0.738380 0.116 Uiso 1 1 calc GR . . . .
C25 C 0.813(2) 0.572(3) 0.804(4) 0.064(9) Uiso 1 1 d . . . . .
H25A H 0.878223 0.544284 0.783371 0.096 Uiso 1 1 calc GR . . . .
H25B H 0.761361 0.509576 0.813657 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.841850 0.635056 0.847314 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.680(2) 0.492(2) 0.680(4) 0.054(8) Uiso 1 1 d . . . . .
H26A H 0.626995 0.514107 0.648457 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.635794 0.433935 0.697023 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.739577 0.461768 0.654662 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.958(2) 0.863(2) 0.830(4) 0.042(7) Uiso 1 1 d . . . . .
C28 C 0.882(3) 0.875(3) 0.883(4) 0.063(9) Uiso 1 1 d . . . . .
H28A H 0.836978 0.931974 0.880191 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.928229 0.898798 0.930270 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.828159 0.801162 0.875679 0.095 Uiso 1 1 calc GR . . . .
C29 C 1.030(3) 0.990(3) 0.841(4) 0.059(8) Uiso 1 1 d . . . . .
H29A H 1.090701 0.986754 0.811004 0.089 Uiso 1 1 calc GR . . . .
H29B H 1.066949 1.024155 0.890837 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.977812 1.035600 0.829745 0.089 Uiso 1 1 calc GR . . . .
C30 C 1.060(2) 0.799(2) 0.847(4) 0.059(8) Uiso 1 1 d . . . . .
H30A H 1.025914 0.718377 0.840062 0.089 Uiso 1 1 calc GR . . . .
H30B H 1.097137 0.835533 0.896433 0.089 Uiso 1 1 calc GR . . . .
H30C H 1.118184 0.804531 0.816052 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.873(2) 0.816(3) 0.566(4) 0.049(8) Uiso 1 1 d . . . . .
C32 C 0.816(3) 0.916(3) 0.552(5) 0.078(10) Uiso 1 1 d . . . . .
H32A H 0.760630 0.885536 0.508702 0.117 Uiso 1 1 calc GR . . . .
H32B H 0.877810 0.976826 0.548334 0.117 Uiso 1 1 calc GR . . . .
H32C H 0.776470 0.946997 0.591885 0.117 Uiso 1 1 calc GR . . . .
C33 C 0.828(3) 0.710(3) 0.502(4) 0.079(10) Uiso 1 1 d . . . . .
H33A H 0.891583 0.692450 0.476092 0.119 Uiso 1 1 calc GR . . . .
H33B H 0.766231 0.722976 0.471917 0.119 Uiso 1 1 calc GR . . . .
H33C H 0.796794 0.644843 0.518407 0.119 Uiso 1 1 calc GR . . . .
C34 C 1.003(3) 0.853(4) 0.559(5) 0.098(12) Uiso 1 1 d . . . . .
H34A H 1.037969 0.925942 0.595566 0.146 Uiso 1 1 calc GR . . . .
H34B H 1.008941 0.861850 0.512517 0.146 Uiso 1 1 calc GR . . . .
H34C H 1.044852 0.794815 0.565006 0.146 Uiso 1 1 calc GR . . . .
F1 F 0.7806(13) 0.3876(13) 0.2488(19) 0.061(4) Uiso 1 1 d . . . . .
F2 F 0.9285(14) 0.3529(14) 0.350(2) 0.070(5) Uiso 1 1 d . . . . .
F3 F 1.0999(16) 0.5305(16) 0.440(2) 0.089(6) Uiso 1 1 d . . . . .
F4 F 1.1365(16) 0.7428(16) 0.416(2) 0.090(6) Uiso 1 1 d . . . . .
F5 F 1.0031(12) 0.7766(13) 0.3110(18) 0.059(4) Uiso 1 1 d . . . . .
F6 F 0.8383(12) 0.8847(13) 0.2484(18) 0.056(4) Uiso 1 1 d . . . . .
F7 F 0.7373(12) 1.0223(13) 0.3467(18) 0.057(4) Uiso 1 1 d . . . . .
F8 F 0.5937(13) 0.9343(14) 0.429(2) 0.071(5) Uiso 1 1 d . . . . .
F9 F 0.5372(14) 0.6986(14) 0.400(2) 0.069(5) Uiso 1 1 d . . . . .
F10 F 0.6313(11) 0.5585(12) 0.3030(18) 0.051(4) Uiso 1 1 d . . . . .
F11 F 1.0518(12) 0.6065(13) 0.1782(18) 0.053(4) Uiso 1 1 d . . . . .
F12 F 1.1273(15) 0.6376(14) 0.063(2) 0.076(5) Uiso 1 1 d . . . . .
F13 F 0.9978(16) 0.7238(16) -0.025(2) 0.095(6) Uiso 1 1 d . . . . .
F14 F 0.7887(13) 0.7764(14) 0.012(2) 0.066(5) Uiso 1 1 d . . . . .
F15 F 0.7013(13) 0.7310(13) 0.1190(19) 0.060(4) Uiso 1 1 d . . . . .
F16 F 0.5274(12) 0.5888(12) 0.1721(18) 0.050(4) Uiso 1 1 d . . . . .
F17 F 0.3995(14) 0.4339(15) 0.061(2) 0.077(5) Uiso 1 1 d . . . . .
F18 F 0.4880(16) 0.2593(17) -0.023(2) 0.095(6) Uiso 1 1 d . . . . .
F19 F 0.7189(13) 0.2495(13) 0.0116(19) 0.063(4) Uiso 1 1 d . . . . .
F20 F 0.8567(12) 0.4119(12) 0.1227(17) 0.046(4) Uiso 1 1 d . . . . .
C35 C 0.8887(15) 0.5872(16) 0.2765(16) 0.042(7) Uiso 1 1 d . . . . .
C40 C 0.9803(16) 0.6759(12) 0.3207(17) 0.054(8) Uiso 1 1 d G . . . .
C39 C 1.0515(14) 0.6552(15) 0.3743(16) 0.071(10) Uiso 1 1 d G . . . .
C38 C 1.0312(16) 0.5458(18) 0.3837(15) 0.065(9) Uiso 1 1 d G . . . .
C37 C 0.9397(17) 0.4571(13) 0.3395(17) 0.059(8) Uiso 1 1 d G . . . .
C36 C 0.8684(14) 0.4778(13) 0.2859(16) 0.056(8) Uiso 1 1 d G . . . .
C41 C 0.7364(14) 0.7139(12) 0.2730(14) 0.040(7) Uiso 1 1 d . . . . .
C42 C 0.7624(14) 0.8331(13) 0.2834(15) 0.049(7) Uiso 1 1 d G . . . .
C43 C 0.7123(14) 0.9068(10) 0.3343(15) 0.048(7) Uiso 1 1 d G . . . .
C44 C 0.6361(14) 0.8613(13) 0.3748(14) 0.051(8) Uiso 1 1 d G . . . .
C45 C 0.6101(13) 0.7420(14) 0.3644(14) 0.051(8) Uiso 1 1 d G . . . .
C46 C 0.6602(14) 0.6683(10) 0.3135(15) 0.042(7) Uiso 1 1 d G . . . .
C47 C 0.8691(14) 0.6661(13) 0.1532(14) 0.048(7) Uiso 1 1 d . . . . .
C48 C 0.9788(12) 0.6431(13) 0.1385(15) 0.034(6) Uiso 1 1 d G . . . .
C49 C 1.0227(11) 0.6624(13) 0.0785(15) 0.039(7) Uiso 1 1 d G . . . .
C50 C 0.9569(15) 0.7046(14) 0.0332(14) 0.077(10) Uiso 1 1 d G . . . .
C51 C 0.8473(14) 0.7276(13) 0.0480(15) 0.040(7) Uiso 1 1 d G . . . .
C52 C 0.8034(11) 0.7084(13) 0.1079(15) 0.044(7) Uiso 1 1 d G . . . .
C53 C 0.7003(14) 0.5076(13) 0.1531(14) 0.045(7) Uiso 1 1 d . . . . .
C58 C 0.7475(11) 0.4201(15) 0.1106(15) 0.039(7) Uiso 1 1 d G . . . .
C57 C 0.6768(15) 0.3357(13) 0.0510(15) 0.043(7) Uiso 1 1 d G . . . .
C56 C 0.5589(15) 0.3389(14) 0.0338(14) 0.069(9) Uiso 1 1 d G . . . .
C55 C 0.5116(11) 0.4264(16) 0.0762(16) 0.043(7) Uiso 1 1 d G . . . .
C54 C 0.5823(14) 0.5108(13) 0.1358(15) 0.041(7) Uiso 1 1 d G . . . .
B1 B 0.804(2) 0.620(2) 0.222(3) 0.041(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.540(15) . ?
Dy1 C2 2.614(19) . ?
Dy1 C3 2.694(16) . ?
Dy1 C4 2.67(2) . ?
Dy1 C5 2.58(2) . ?
Dy1 C21 2.71(2) . ?
Dy1 C20 2.679(15) . ?
Dy1 C19 2.58(2) . ?
Dy1 C18 2.548(16) . ?
Dy1 C22 2.629(19) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.58(3) . ?
C2 C3 1.4200 . ?
C2 C10 1.56(8) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.57(6) . ?
C6 C7 1.47(4) . ?
C6 C8 1.55(5) . ?
C6 C9 1.71(7) . ?
C10 C11 1.44(8) . ?
C10 C12 1.58(4) . ?
C10 C13 1.60(3) . ?
C14 C15 1.55(4) . ?
C14 C16 1.48(8) . ?
C14 C17 1.51(4) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.48(6) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.53(7) . ?
C18 C22 1.4200 . ?
C18 C23 1.55(4) . ?
C23 C24 1.53(3) . ?
C23 C25 1.47(7) . ?
C23 C26 1.72(7) . ?
C27 C28 1.43(7) . ?
C27 C29 1.57(3) . ?
C27 C30 1.59(4) . ?
C31 C32 1.57(4) . ?
C31 C33 1.49(8) . ?
C31 C34 1.53(3) . ?
F1 C36 1.33(3) . ?
F2 C37 1.344(19) . ?
F3 C38 1.38(4) . ?
F4 C39 1.32(3) . ?
F5 C40 1.290(18) . ?
F6 C42 1.35(2) . ?
F7 C43 1.340(16) . ?
F8 C44 1.37(3) . ?
F9 C45 1.29(2) . ?
F10 C46 1.279(15) . ?
F11 C48 1.32(3) . ?
F12 C49 1.345(18) . ?
F13 C50 1.34(4) . ?
F14 C51 1.28(3) . ?
F15 C52 1.288(15) . ?
F16 C54 1.32(2) . ?
F17 C55 1.34(2) . ?
F18 C56 1.34(4) . ?
F19 C57 1.32(2) . ?
F20 C58 1.295(17) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.58(4) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.66(3) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.78(4) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.79(4) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 31.9(2) . . ?
C1 Dy1 C3 52.0(2) . . ?
C1 Dy1 C4 52.2(3) . . ?
C1 Dy1 C5 32.21(18) . . ?
C1 Dy1 C21 127.3(8) . . ?
C1 Dy1 C20 127.0(5) . . ?
C1 Dy1 C19 147.4(7) . . ?
C1 Dy1 C18 179.0(8) . . ?
C1 Dy1 C22 147.5(11) . . ?
C2 Dy1 C3 30.98(18) . . ?
C2 Dy1 C4 51.5(2) . . ?
C2 Dy1 C21 157.0(9) . . ?
C2 Dy1 C20 153.9(6) . . ?
C2 Dy1 C22 153.7(8) . . ?
C3 Dy1 C21 139.7(10) . . ?
C4 Dy1 C3 30.68(19) . . ?
C4 Dy1 C21 111.3(9) . . ?
C4 Dy1 C20 139.1(11) . . ?
C5 Dy1 C2 52.5(2) . . ?
C5 Dy1 C3 51.6(3) . . ?
C5 Dy1 C4 31.3(2) . . ?
C5 Dy1 C21 104.6(8) . . ?
C5 Dy1 C20 121.0(8) . . ?
C5 Dy1 C19 152.3(8) . . ?
C5 Dy1 C22 116.0(10) . . ?
C20 Dy1 C3 169.7(11) . . ?
C20 Dy1 C21 30.6(2) . . ?
C19 Dy1 C2 149.2(10) . . ?
C19 Dy1 C3 155.4(7) . . ?
C19 Dy1 C4 157.7(8) . . ?
C19 Dy1 C21 51.4(2) . . ?
C19 Dy1 C20 31.26(17) . . ?
C19 Dy1 C22 52.34(18) . . ?
C18 Dy1 C2 149.1(7) . . ?
C18 Dy1 C3 128.8(5) . . ?
C18 Dy1 C4 127.9(8) . . ?
C18 Dy1 C5 147.3(11) . . ?
C18 Dy1 C21 51.7(2) . . ?
C18 Dy1 C20 52.1(2) . . ?
C18 Dy1 C19 32.1(2) . . ?
C18 Dy1 C22 31.79(16) . . ?
C22 Dy1 C3 122.8(7) . . ?
C22 Dy1 C4 105.4(8) . . ?
C22 Dy1 C21 30.8(2) . . ?
C22 Dy1 C20 51.3(2) . . ?
C2 C1 Dy1 76.9(7) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 127(3) . . ?
C5 C1 Dy1 75.3(9) . . ?
C5 C1 C6 124(3) . . ?
C6 C1 Dy1 104.5(11) . . ?
C1 C2 Dy1 71.2(6) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C10 133(2) . . ?
C3 C2 Dy1 77.6(7) . . ?
C3 C2 C10 119(2) . . ?
C10 C2 Dy1 120(2) . . ?
C2 C3 Dy1 71.4(7) . . ?
C4 C3 Dy1 73.8(8) . . ?
C4 C3 C2 108.0 . . ?
C3 C4 Dy1 75.5(8) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C14 126(2) . . ?
C5 C4 Dy1 70.7(6) . . ?
C5 C4 C14 125(2) . . ?
C14 C4 Dy1 129.8(12) . . ?
C1 C5 Dy1 72.4(9) . . ?
C4 C5 Dy1 78.0(6) . . ?
C4 C5 C1 108.0 . . ?
C1 C6 C9 105(4) . . ?
C7 C6 C1 111.6(17) . . ?
C7 C6 C8 116(4) . . ?
C7 C6 C9 102(2) . . ?
C8 C6 C1 115.9(19) . . ?
C8 C6 C9 104(3) . . ?
C2 C10 C12 110(5) . . ?
C2 C10 C13 105(5) . . ?
C11 C10 C2 120(3) . . ?
C11 C10 C12 108(5) . . ?
C11 C10 C13 111(5) . . ?
C12 C10 C13 102(2) . . ?
C15 C14 C4 110(4) . . ?
C16 C14 C4 113(3) . . ?
C16 C14 C15 106(5) . . ?
C16 C14 C17 105(5) . . ?
C17 C14 C4 115(6) . . ?
C17 C14 C15 108(3) . . ?
C20 C21 Dy1 73.6(8) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C31 123(2) . . ?
C22 C21 Dy1 71.5(5) . . ?
C22 C21 C31 127(2) . . ?
C31 C21 Dy1 132.1(15) . . ?
C21 C20 Dy1 75.9(9) . . ?
C19 C20 Dy1 70.5(9) . . ?
C19 C20 C21 108.0 . . ?
C20 C19 Dy1 78.2(8) . . ?
C20 C19 C27 118(2) . . ?
C18 C19 Dy1 72.7(6) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 C27 134(2) . . ?
C27 C19 Dy1 119.8(17) . . ?
C19 C18 Dy1 75.2(7) . . ?
C19 C18 C22 108.0 . . ?
C19 C18 C23 126(3) . . ?
C22 C18 Dy1 77.3(10) . . ?
C22 C18 C23 125(3) . . ?
C23 C18 Dy1 104.5(11) . . ?
C21 C22 Dy1 77.7(6) . . ?
C18 C22 Dy1 71.0(10) . . ?
C18 C22 C21 108.0 . . ?
C18 C23 C26 103(4) . . ?
C24 C23 C18 109(2) . . ?
C24 C23 C26 97(3) . . ?
C25 C23 C18 120(2) . . ?
C25 C23 C24 118(5) . . ?
C25 C23 C26 107(2) . . ?
C19 C27 C29 112(4) . . ?
C19 C27 C30 113(4) . . ?
C28 C27 C19 113(3) . . ?
C28 C27 C29 105(4) . . ?
C28 C27 C30 111(5) . . ?
C29 C27 C30 102(2) . . ?
C21 C31 C32 113(4) . . ?
C21 C31 C33 112(3) . . ?
C21 C31 C34 116(5) . . ?
C33 C31 C32 108(5) . . ?
C33 C31 C34 104(4) . . ?
C34 C31 C32 104(2) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 117.1(15) . . ?
C36 C35 B1 122.7(15) . . ?
F5 C40 C35 121(2) . . ?
F5 C40 C39 119(2) . . ?
C39 C40 C35 120.0 . . ?
F4 C39 C40 118(2) . . ?
F4 C39 C38 122(2) . . ?
C40 C39 C38 120.0 . . ?
F3 C38 C39 118.2(17) . . ?
F3 C38 C37 121.7(17) . . ?
C39 C38 C37 120.0 . . ?
F2 C37 C38 116(2) . . ?
F2 C37 C36 124(2) . . ?
C36 C37 C38 120.0 . . ?
F1 C36 C35 125.4(17) . . ?
F1 C36 C37 114.6(17) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 123.9(13) . . ?
C46 C41 B1 115.6(13) . . ?
F6 C42 C41 123.8(13) . . ?
F6 C42 C43 116.2(13) . . ?
C43 C42 C41 120.0 . . ?
F7 C43 C42 121.5(15) . . ?
F7 C43 C44 118.5(15) . . ?
C42 C43 C44 120.0 . . ?
F8 C44 C43 120.3(13) . . ?
F8 C44 C45 119.5(13) . . ?
C45 C44 C43 120.0 . . ?
F9 C45 C44 120.5(14) . . ?
F9 C45 C46 119.5(14) . . ?
C44 C45 C46 120.0 . . ?
F10 C46 C41 121.2(16) . . ?
F10 C46 C45 118.7(15) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 119.2(13) . . ?
C52 C47 B1 120.1(13) . . ?
F11 C48 C47 126.1(16) . . ?
F11 C48 C49 113.9(16) . . ?
C47 C48 C49 120.0 . . ?
F12 C49 C48 121(2) . . ?
F12 C49 C50 119(2) . . ?
C50 C49 C48 120.0 . . ?
F13 C50 C49 120.8(16) . . ?
F13 C50 C51 119.2(16) . . ?
C49 C50 C51 120.0 . . ?
F14 C51 C50 122.0(17) . . ?
F14 C51 C52 117.7(17) . . ?
C52 C51 C50 120.0 . . ?
F15 C52 C47 122.5(19) . . ?
F15 C52 C51 117.5(19) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 115.6(13) . . ?
C54 C53 B1 124.0(12) . . ?
F20 C58 C53 123.7(17) . . ?
F20 C58 C57 116.3(17) . . ?
C57 C58 C53 120.0 . . ?
F19 C57 C58 120.9(17) . . ?
F19 C57 C56 119.1(17) . . ?
C56 C57 C58 120.0 . . ?
F18 C56 C57 121.7(15) . . ?
F18 C56 C55 118.3(15) . . ?
C55 C56 C57 120.0 . . ?
F17 C55 C56 121.8(18) . . ?
F17 C55 C54 118.2(18) . . ?
C56 C55 C54 120.0 . . ?
F16 C54 C53 125.6(17) . . ?
F16 C54 C55 114.4(17) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C41 105(3) . . ?
C35 B1 C47 117.0(15) . . ?
C35 B1 C53 119.7(16) . . ?
C41 B1 C47 115.3(15) . . ?
C41 B1 C53 111.3(15) . . ?
C47 B1 C53 89(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.150
_oxdiff_exptl_absorpt_empirical_full_min 0.664

# start Validation Reply Form
_vrf_THETM01_dy60_hp2            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT029_dy60_hp2            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.379 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp2            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp2            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.44 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04707 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp2            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       2180 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp4
_database_code_depnum_ccdc_archive 'CCDC 2046709'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.429(5)
_cell_length_b                   12.062(6)
_cell_length_c                   19.312(10)
_cell_angle_alpha                106.754(18)
_cell_angle_beta                 95.037(17)
_cell_angle_gamma                100.632(10)
_cell_volume                     2477(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.05
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS
Empirical absorption correction using spherical harmonics,
 implemented using SADABS.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         1500000
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.387
_diffrn_reflns_Laue_measured_fraction_max 0.387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11757
_diffrn_reflns_point_group_measured_fraction_full 0.387
_diffrn_reflns_point_group_measured_fraction_max 0.387
_diffrn_reflns_theta_full        20.860
_diffrn_reflns_theta_max         20.860
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.387
_diffrn_measured_fraction_theta_max 0.387
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1693
_reflns_number_total             2020
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1090
_refine_ls_restrained_S_all      1.793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.c Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68734(13) 0.84753(12) 0.72143(18) 0.0384(19) Uani 1 1 d . . . . .
C1 C 0.5649(16) 0.9988(10) 0.7238(15) 0.000(6) Uiso 1 1 d . . . . .
C2 C 0.508(2) 0.9294(15) 0.7648(15) 0.015(7) Uiso 1 1 d G . . . .
C3 C 0.4518(18) 0.8157(12) 0.7155(16) 0.011(6) Uiso 1 1 d G . . . .
H3 H 0.408281 0.752804 0.727822 0.013 Uiso 1 1 calc R . . . .
C4 C 0.4735(18) 0.8148(13) 0.6441(15) 0.016(7) Uiso 1 1 d G . . . .
C5 C 0.5434(19) 0.9280(15) 0.6492(15) 0.016(7) Uiso 1 1 d G . . . .
H5 H 0.570314 0.951573 0.610534 0.020 Uiso 1 1 calc R . . . .
C6 C 0.652(2) 1.127(2) 0.753(4) 0.015(7) Uiso 1 1 d . . . . .
C7 C 0.771(2) 1.109(2) 0.788(3) 0.017(7) Uiso 1 1 d . . . . .
H7A H 0.801093 1.051676 0.752844 0.025 Uiso 1 1 calc R . . . .
H7B H 0.829150 1.182920 0.804876 0.025 Uiso 1 1 calc R . . . .
H7C H 0.756479 1.080629 0.829208 0.025 Uiso 1 1 calc R . . . .
C8 C 0.607(3) 1.222(2) 0.815(4) 0.015(7) Uiso 1 1 d . . . . .
H8A H 0.531808 1.234244 0.795525 0.022 Uiso 1 1 calc GR . . . .
H8B H 0.665961 1.295750 0.829754 0.022 Uiso 1 1 calc GR . . . .
H8C H 0.596912 1.193793 0.855834 0.022 Uiso 1 1 calc GR . . . .
C9 C 0.680(3) 1.165(3) 0.683(4) 0.033(9) Uiso 1 1 d . . . . .
H9A H 0.716463 1.107751 0.651693 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.733913 1.241641 0.697540 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.606290 1.168706 0.656090 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.479(3) 0.953(3) 0.830(5) 0.041(10) Uiso 1 1 d . . . . .
C11 C 0.586(3) 1.022(3) 0.912(4) 0.040(9) Uiso 1 1 d . . . . .
H11A H 0.639344 0.970846 0.916154 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.544325 1.036920 0.953389 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.631896 1.095991 0.909593 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.423(3) 0.842(2) 0.860(4) 0.018(7) Uiso 1 1 d . . . . .
H12A H 0.342130 0.806177 0.835759 0.027 Uiso 1 1 calc GR . . . .
H12B H 0.423828 0.870648 0.911613 0.027 Uiso 1 1 calc GR . . . .
H12C H 0.471533 0.783147 0.849219 0.027 Uiso 1 1 calc GR . . . .
C13 C 0.381(4) 1.031(4) 0.852(6) 0.078(15) Uiso 1 1 d . . . . .
H13A H 0.370430 1.039869 0.902237 0.117 Uiso 1 1 calc R . . . .
H13B H 0.408305 1.108392 0.847158 0.117 Uiso 1 1 calc R . . . .
H13C H 0.305658 0.992965 0.821030 0.117 Uiso 1 1 calc R . . . .
C14 C 0.411(3) 0.720(2) 0.573(4) 0.021(8) Uiso 1 1 d . . . . .
C15 C 0.510(4) 0.654(4) 0.538(7) 0.070(14) Uiso 1 1 d . . . . .
H15A H 0.534759 0.682214 0.498958 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.476900 0.570181 0.519850 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.578507 0.669779 0.575050 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.365(4) 0.767(3) 0.508(5) 0.055(11) Uiso 1 1 d . . . . .
H16A H 0.356052 0.846695 0.528028 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.288570 0.716815 0.482897 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.422153 0.763953 0.474445 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.325(4) 0.633(4) 0.591(6) 0.078(15) Uiso 1 1 d . . . . .
H17A H 0.284948 0.572145 0.546449 0.116 Uiso 1 1 calc R . . . .
H17B H 0.366254 0.597811 0.621478 0.116 Uiso 1 1 calc R . . . .
H17C H 0.267144 0.670259 0.615775 0.116 Uiso 1 1 calc R . . . .
C21 C 0.852(2) 0.7937(17) 0.6343(18) 0.022(8) Uiso 1 1 d . . . . .
C20 C 0.9133(17) 0.8726(13) 0.7028(19) 0.018(7) Uiso 1 1 d G . . . .
H20 H 0.959316 0.948525 0.711020 0.021 Uiso 1 1 calc R . . . .
C19 C 0.8923(19) 0.8152(15) 0.7567(18) 0.010(6) Uiso 1 1 d G . . . .
C18 C 0.8176(17) 0.7008(13) 0.7214(19) 0.003(6) Uiso 1 1 d G . . . .
C22 C 0.7925(18) 0.6876(13) 0.6458(18) 0.018(7) Uiso 1 1 d G . . . .
H22 H 0.745567 0.621018 0.610043 0.021 Uiso 1 1 calc R . . . .
C23 C 0.745(3) 0.602(3) 0.752(4) 0.029(9) Uiso 1 1 d . . . . .
C24 C 0.630(3) 0.658(3) 0.785(4) 0.033(8) Uiso 1 1 d . . . . .
H24A H 0.660319 0.726635 0.826817 0.050 Uiso 1 1 calc R . . . .
H24B H 0.586106 0.679189 0.747962 0.050 Uiso 1 1 calc R . . . .
H24C H 0.576955 0.599029 0.799205 0.050 Uiso 1 1 calc R . . . .
C25 C 0.829(4) 0.575(3) 0.811(5) 0.050(11) Uiso 1 1 d . . . . .
H25A H 0.859613 0.646449 0.850790 0.076 Uiso 1 1 calc R . . . .
H25B H 0.783569 0.515877 0.828007 0.076 Uiso 1 1 calc R . . . .
H25C H 0.894130 0.546689 0.788995 0.076 Uiso 1 1 calc R . . . .
C26 C 0.690(3) 0.492(3) 0.685(4) 0.038(9) Uiso 1 1 d . . . . .
H26A H 0.638860 0.512984 0.651729 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.644650 0.431082 0.701354 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.754244 0.462961 0.661857 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.961(3) 0.864(2) 0.828(4) 0.023(8) Uiso 1 1 d . . . . .
C28 C 0.879(3) 0.877(2) 0.888(4) 0.025(8) Uiso 1 1 d . . . . .
H28A H 0.884319 0.959538 0.912587 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.904650 0.840022 0.923107 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.797220 0.839177 0.866455 0.038 Uiso 1 1 calc GR . . . .
C29 C 1.023(3) 0.991(3) 0.839(5) 0.042(10) Uiso 1 1 d . . . . .
H29A H 1.070699 0.993669 0.800566 0.063 Uiso 1 1 calc GR . . . .
H29B H 1.073244 1.023670 0.885328 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.963000 1.037425 0.836656 0.063 Uiso 1 1 calc GR . . . .
C30 C 1.060(3) 0.799(3) 0.845(4) 0.034(9) Uiso 1 1 d . . . . .
H30A H 1.039660 0.718560 0.813552 0.052 Uiso 1 1 calc GR . . . .
H30B H 1.066043 0.801078 0.894970 0.052 Uiso 1 1 calc GR . . . .
H30C H 1.135530 0.838727 0.836002 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.874(3) 0.819(2) 0.558(4) 0.016(7) Uiso 1 1 d . . . . .
C32 C 0.818(5) 0.925(4) 0.557(6) 0.062(12) Uiso 1 1 d . . . . .
H32A H 0.751771 0.899809 0.517946 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.877913 0.985912 0.549631 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.790430 0.954821 0.602781 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.830(4) 0.700(3) 0.492(5) 0.057(12) Uiso 1 1 d . . . . .
H33A H 0.858484 0.637194 0.504625 0.085 Uiso 1 1 calc GR . . . .
H33B H 0.860568 0.710691 0.449558 0.085 Uiso 1 1 calc GR . . . .
H33C H 0.743351 0.680444 0.483158 0.085 Uiso 1 1 calc GR . . . .
C34 C 1.014(4) 0.866(4) 0.564(5) 0.058(12) Uiso 1 1 d . . . . .
H34A H 1.039240 0.939665 0.602161 0.087 Uiso 1 1 calc GR . . . .
H34B H 1.031116 0.876887 0.518076 0.087 Uiso 1 1 calc GR . . . .
H34C H 1.055360 0.808638 0.573850 0.087 Uiso 1 1 calc GR . . . .
F1 F 0.7817(15) 0.3861(12) 0.2519(19) 0.024(4) Uiso 1 1 d . . . . .
F2 F 0.9279(18) 0.3569(16) 0.352(2) 0.048(6) Uiso 1 1 d . . . . .
F3 F 1.100(2) 0.5355(18) 0.443(3) 0.064(7) Uiso 1 1 d . . . . .
F4 F 1.1377(19) 0.7475(16) 0.420(2) 0.047(5) Uiso 1 1 d . . . . .
F5 F 1.0009(15) 0.7791(14) 0.310(2) 0.031(5) Uiso 1 1 d . . . . .
F6 F 0.8393(15) 0.8934(14) 0.2569(19) 0.029(4) Uiso 1 1 d . . . . .
F7 F 0.7368(16) 1.0289(15) 0.349(2) 0.039(5) Uiso 1 1 d . . . . .
F8 F 0.5905(18) 0.9360(16) 0.429(2) 0.048(6) Uiso 1 1 d . . . . .
F9 F 0.535(2) 0.7067(18) 0.410(3) 0.057(6) Uiso 1 1 d . . . . .
F10 F 0.6331(15) 0.5624(14) 0.3073(19) 0.030(5) Uiso 1 1 d . . . . .
F11 F 1.0486(15) 0.6032(13) 0.1775(19) 0.025(4) Uiso 1 1 d . . . . .
F12 F 1.1281(18) 0.6267(16) 0.065(2) 0.044(5) Uiso 1 1 d . . . . .
F13 F 0.996(2) 0.7092(19) -0.027(3) 0.066(7) Uiso 1 1 d . . . . .
F14 F 0.7822(16) 0.7693(15) 0.005(2) 0.038(5) Uiso 1 1 d . . . . .
F15 F 0.7003(16) 0.7349(13) 0.117(2) 0.035(5) Uiso 1 1 d . . . . .
F16 F 0.5294(14) 0.5902(13) 0.1731(18) 0.020(4) Uiso 1 1 d . . . . .
F17 F 0.4013(19) 0.4361(17) 0.057(2) 0.052(6) Uiso 1 1 d . . . . .
F18 F 0.493(2) 0.2602(18) -0.026(3) 0.066(7) Uiso 1 1 d . . . . .
F19 F 0.7209(17) 0.2498(15) 0.007(2) 0.042(5) Uiso 1 1 d . . . . .
F20 F 0.8613(17) 0.4174(15) 0.128(2) 0.043(5) Uiso 1 1 d . . . . .
C35 C 0.8856(14) 0.5900(14) 0.2783(15) 0.002(6) Uiso 1 1 d . . . . .
C40 C 0.9795(15) 0.6810(11) 0.3215(16) 0.020(8) Uiso 1 1 d G . . . .
C39 C 1.0535(15) 0.6616(14) 0.3759(15) 0.032(9) Uiso 1 1 d G . . . .
C38 C 1.0337(18) 0.5512(17) 0.3870(15) 0.054(12) Uiso 1 1 d G . . . .
C37 C 0.9398(18) 0.4603(12) 0.3438(16) 0.026(8) Uiso 1 1 d G . . . .
C36 C 0.8658(15) 0.4797(12) 0.2894(16) 0.069(15) Uiso 1 1 d G . . . .
C41 C 0.7388(15) 0.7161(12) 0.2783(14) 0.001(6) Uiso 1 1 d . . . . .
C42 C 0.7661(17) 0.8373(13) 0.2882(15) 0.062(14) Uiso 1 1 d G . . . .
C43 C 0.7152(18) 0.9132(10) 0.3395(16) 0.021(8) Uiso 1 1 d G . . . .
C44 C 0.6369(17) 0.8678(12) 0.3808(14) 0.051(11) Uiso 1 1 d G . . . .
C45 C 0.6096(15) 0.7465(13) 0.3708(14) 0.015(7) Uiso 1 1 d G . . . .
C46 C 0.6605(15) 0.6707(10) 0.3195(14) 0.005(6) Uiso 1 1 d G . . . .
C47 C 0.8709(15) 0.6682(14) 0.1549(14) 0.016(7) Uiso 1 1 d . . . . .
C48 C 0.9805(14) 0.6414(13) 0.1385(15) 0.018(7) Uiso 1 1 d G . . . .
C49 C 1.0226(13) 0.6566(14) 0.0757(15) 0.025(8) Uiso 1 1 d G . . . .
C50 C 0.9551(17) 0.6984(14) 0.0294(14) 0.030(8) Uiso 1 1 d G . . . .
C51 C 0.8456(16) 0.7251(13) 0.0458(15) 0.022(7) Uiso 1 1 d G . . . .
C52 C 0.8035(12) 0.7100(13) 0.1086(15) 0.024(8) Uiso 1 1 d G . . . .
C53 C 0.6970(14) 0.5094(13) 0.1531(14) 0.018(7) Uiso 1 1 d . . . . .
C58 C 0.7456(12) 0.4204(14) 0.1104(16) 0.019(7) Uiso 1 1 d G . . . .
C57 C 0.6750(18) 0.3352(13) 0.0491(15) 0.037(9) Uiso 1 1 d G . . . .
C56 C 0.5559(18) 0.3390(15) 0.0306(14) 0.049(11) Uiso 1 1 d G . . . .
C55 C 0.5073(12) 0.4281(15) 0.0733(16) 0.030(8) Uiso 1 1 d G . . . .
C54 C 0.5779(14) 0.5133(12) 0.1346(15) 0.004(6) Uiso 1 1 d G . . . .
B1 B 0.804(3) 0.624(3) 0.225(3) 0.030(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.489(19) . ?
Dy1 C2 2.54(2) . ?
Dy1 C3 2.64(2) . ?
Dy1 C4 2.65(2) . ?
Dy1 C5 2.56(2) . ?
Dy1 C21 2.67(3) . ?
Dy1 C20 2.61(2) . ?
Dy1 C19 2.51(2) . ?
Dy1 C18 2.514(19) . ?
Dy1 C22 2.62(2) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.59(3) . ?
C2 C3 1.4200 . ?
C2 C10 1.30(8) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.52(6) . ?
C6 C7 1.55(6) . ?
C6 C8 1.59(6) . ?
C6 C9 1.60(10) . ?
C10 C11 1.79(10) . ?
C10 C12 1.65(5) . ?
C10 C13 1.61(6) . ?
C14 C15 1.58(6) . ?
C14 C16 1.60(11) . ?
C14 C17 1.44(6) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.62(7) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.43(7) . ?
C18 C22 1.4200 . ?
C18 C23 1.61(4) . ?
C23 C24 1.67(5) . ?
C23 C25 1.56(10) . ?
C23 C26 1.54(8) . ?
C27 C28 1.54(7) . ?
C27 C29 1.52(4) . ?
C27 C30 1.55(5) . ?
C31 C32 1.53(5) . ?
C31 C33 1.57(8) . ?
C31 C34 1.58(4) . ?
F1 C36 1.31(2) . ?
F2 C37 1.29(2) . ?
F3 C38 1.35(5) . ?
F4 C39 1.30(3) . ?
F5 C40 1.25(2) . ?
F6 C42 1.28(3) . ?
F7 C43 1.325(19) . ?
F8 C44 1.28(3) . ?
F9 C45 1.31(3) . ?
F10 C46 1.232(18) . ?
F11 C48 1.27(3) . ?
F12 C49 1.34(2) . ?
F13 C50 1.26(5) . ?
F14 C51 1.30(4) . ?
F15 C52 1.28(2) . ?
F16 C54 1.26(3) . ?
F17 C55 1.25(3) . ?
F18 C56 1.27(4) . ?
F19 C57 1.34(3) . ?
F20 C58 1.35(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.52(5) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.63(4) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.77(5) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.82(4) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 32.8(3) . . ?
C1 Dy1 C3 53.2(3) . . ?
C1 Dy1 C4 53.0(3) . . ?
C1 Dy1 C5 32.6(3) . . ?
C1 Dy1 C21 127.0(7) . . ?
C1 Dy1 C20 125.1(4) . . ?
C1 Dy1 C19 145.1(6) . . ?
C1 Dy1 C18 177.9(6) . . ?
C1 Dy1 C22 148.7(10) . . ?
C2 Dy1 C3 31.8(3) . . ?
C2 Dy1 C4 52.5(3) . . ?
C2 Dy1 C5 53.6(3) . . ?
C2 Dy1 C21 157.9(9) . . ?
C2 Dy1 C20 152.3(5) . . ?
C2 Dy1 C22 154.8(6) . . ?
C3 Dy1 C4 31.2(2) . . ?
C3 Dy1 C21 139.9(9) . . ?
C4 Dy1 C21 111.2(9) . . ?
C5 Dy1 C3 52.5(3) . . ?
C5 Dy1 C4 31.6(3) . . ?
C5 Dy1 C21 104.4(8) . . ?
C5 Dy1 C20 119.9(8) . . ?
C5 Dy1 C22 117.0(9) . . ?
C20 Dy1 C3 170.0(10) . . ?
C20 Dy1 C4 138.9(10) . . ?
C20 Dy1 C21 31.1(3) . . ?
C20 Dy1 C22 52.1(4) . . ?
C19 Dy1 C2 146.8(10) . . ?
C19 Dy1 C3 155.3(7) . . ?
C19 Dy1 C4 159.3(8) . . ?
C19 Dy1 C5 152.0(7) . . ?
C19 Dy1 C21 52.5(3) . . ?
C19 Dy1 C20 32.1(2) . . ?
C19 Dy1 C18 32.8(3) . . ?
C19 Dy1 C22 53.2(3) . . ?
C18 Dy1 C2 148.1(7) . . ?
C18 Dy1 C3 128.7(4) . . ?
C18 Dy1 C4 129.0(7) . . ?
C18 Dy1 C5 148.7(10) . . ?
C18 Dy1 C21 52.5(3) . . ?
C18 Dy1 C20 53.2(3) . . ?
C18 Dy1 C22 32.1(2) . . ?
C22 Dy1 C3 123.0(6) . . ?
C22 Dy1 C4 106.2(8) . . ?
C22 Dy1 C21 31.1(3) . . ?
C2 C1 Dy1 75.4(9) . . ?
C2 C1 C6 128(3) . . ?
C5 C1 Dy1 76.5(10) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 123(3) . . ?
C6 C1 Dy1 108.9(14) . . ?
C1 C2 Dy1 71.8(8) . . ?
C3 C2 Dy1 78.0(7) . . ?
C3 C2 C1 108.0 . . ?
C10 C2 Dy1 128(3) . . ?
C10 C2 C1 134.6(19) . . ?
C10 C2 C3 115.8(19) . . ?
C2 C3 Dy1 70.2(8) . . ?
C2 C3 C4 108.0 . . ?
C4 C3 Dy1 75.0(10) . . ?
C3 C4 Dy1 73.8(9) . . ?
C3 C4 C14 126(2) . . ?
C5 C4 Dy1 70.8(6) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C14 125(2) . . ?
C14 C4 Dy1 130.7(16) . . ?
C1 C5 Dy1 70.9(9) . . ?
C1 C5 C4 108.0 . . ?
C4 C5 Dy1 77.7(6) . . ?
C1 C6 C9 106(5) . . ?
C7 C6 C1 105.3(19) . . ?
C7 C6 C8 107(4) . . ?
C7 C6 C9 107(3) . . ?
C8 C6 C1 115(2) . . ?
C8 C6 C9 115(3) . . ?
C2 C10 C11 124(3) . . ?
C2 C10 C12 119(3) . . ?
C2 C10 C13 121(6) . . ?
C12 C10 C11 92(5) . . ?
C13 C10 C11 97(5) . . ?
C13 C10 C12 98(3) . . ?
C4 C14 C15 107(4) . . ?
C4 C14 C16 117(3) . . ?
C15 C14 C16 101(6) . . ?
C17 C14 C4 108(6) . . ?
C17 C14 C15 106(3) . . ?
C17 C14 C16 116(4) . . ?
C20 C21 Dy1 72.0(9) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C31 122.0(19) . . ?
C22 C21 Dy1 72.2(6) . . ?
C22 C21 C31 128.8(19) . . ?
C31 C21 Dy1 131.0(17) . . ?
C21 C20 Dy1 76.8(10) . . ?
C21 C20 C19 108.0 . . ?
C19 C20 Dy1 70.1(10) . . ?
C20 C19 Dy1 77.8(9) . . ?
C20 C19 C27 120(2) . . ?
C18 C19 Dy1 73.7(7) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 C27 130.2(18) . . ?
C27 C19 Dy1 125(2) . . ?
C19 C18 Dy1 73.5(8) . . ?
C19 C18 C23 133(3) . . ?
C22 C18 Dy1 77.9(11) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 C23 118(3) . . ?
C23 C18 Dy1 106.4(14) . . ?
C21 C22 Dy1 76.7(7) . . ?
C21 C22 C18 108.0 . . ?
C18 C22 Dy1 70.0(10) . . ?
C18 C23 C24 105(2) . . ?
C25 C23 C18 111(3) . . ?
C25 C23 C24 114(6) . . ?
C26 C23 C18 107(5) . . ?
C26 C23 C24 107(3) . . ?
C26 C23 C25 113(3) . . ?
C19 C27 C28 112(3) . . ?
C19 C27 C29 108(5) . . ?
C19 C27 C30 116(4) . . ?
C28 C27 C30 110(5) . . ?
C29 C27 C28 103(4) . . ?
C29 C27 C30 107(3) . . ?
C32 C31 C21 106(5) . . ?
C32 C31 C33 118(6) . . ?
C32 C31 C34 105(3) . . ?
C33 C31 C21 110(3) . . ?
C33 C31 C34 110(4) . . ?
C34 C31 C21 107(5) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 115.5(15) . . ?
C36 C35 B1 124.3(14) . . ?
F5 C40 C35 120.6(19) . . ?
F5 C40 C39 119.3(19) . . ?
C35 C40 C39 120.0 . . ?
F4 C39 C40 121.0(19) . . ?
F4 C39 C38 118.9(19) . . ?
C38 C39 C40 120.0 . . ?
F3 C38 C39 119.6(16) . . ?
F3 C38 C37 120.2(16) . . ?
C39 C38 C37 120.0 . . ?
F2 C37 C38 119(2) . . ?
F2 C37 C36 121(2) . . ?
C38 C37 C36 120.0 . . ?
F1 C36 C35 126.1(18) . . ?
F1 C36 C37 113.9(18) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 122.7(14) . . ?
C46 C41 B1 117.1(14) . . ?
F6 C42 C41 127.7(14) . . ?
F6 C42 C43 112.2(15) . . ?
C43 C42 C41 120.0 . . ?
F7 C43 C42 121.6(19) . . ?
F7 C43 C44 118.3(18) . . ?
C44 C43 C42 120.0 . . ?
F8 C44 C43 121.3(15) . . ?
F8 C44 C45 118.7(15) . . ?
C43 C44 C45 120.0 . . ?
F9 C45 C44 118.5(15) . . ?
F9 C45 C46 121.5(15) . . ?
C46 C45 C44 120.0 . . ?
F10 C46 C41 118.9(17) . . ?
F10 C46 C45 121.0(17) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 119.8(15) . . ?
C52 C47 B1 119.2(16) . . ?
F11 C48 C47 124.6(19) . . ?
F11 C48 C49 115.4(19) . . ?
C47 C48 C49 120.0 . . ?
F12 C49 C48 115(2) . . ?
F12 C49 C50 125(2) . . ?
C50 C49 C48 120.0 . . ?
F13 C50 C49 118(2) . . ?
F13 C50 C51 122(2) . . ?
C51 C50 C49 120.0 . . ?
F14 C51 C50 122(2) . . ?
F14 C51 C52 118(2) . . ?
C50 C51 C52 120.0 . . ?
F15 C52 C47 126(2) . . ?
F15 C52 C51 114(2) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 114.9(15) . . ?
C54 C53 B1 124.7(14) . . ?
F20 C58 C53 119.7(19) . . ?
F20 C58 C57 120.3(19) . . ?
C57 C58 C53 120.0 . . ?
F19 C57 C58 120.6(18) . . ?
F19 C57 C56 119.4(18) . . ?
C58 C57 C56 120.0 . . ?
F18 C56 C57 118.8(18) . . ?
F18 C56 C55 121.2(18) . . ?
C57 C56 C55 120.0 . . ?
F17 C55 C56 121(2) . . ?
F17 C55 C54 119(2) . . ?
C54 C55 C56 120.0 . . ?
F16 C54 C53 122.0(16) . . ?
F16 C54 C55 118.0(16) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C41 103(3) . . ?
C35 B1 C47 117(2) . . ?
C35 B1 C53 120.3(18) . . ?
C41 B1 C47 117.5(19) . . ?
C41 B1 C53 112.0(19) . . ?
C47 B1 C53 87(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_dy60_hp4            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT029_dy60_hp4            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.387 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp4            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT413_dy60_hp4            
;
PROBLEM: Short Inter XH3 .. XHn     H8C      ..H11C     .       1.85 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT084_dy60_hp4            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp4            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.40 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT220_dy60_hp4            
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       10.0 Ratio 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT221_dy60_hp4            
;
PROBLEM: Solv./Anion  Resd 2  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT241_dy60_hp4            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C36 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp4            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04772 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp4            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.501       2546 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT973_dy60_hp4            
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.60 eA-3  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp5
_database_code_depnum_ccdc_archive 'CCDC 2046711'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.355(2)
_cell_length_b                   12.014(3)
_cell_length_c                   19.033(13)
_cell_angle_alpha                107.39(4)
_cell_angle_beta                 95.26(4)
_cell_angle_gamma                100.76(2)
_cell_volume                     2404.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7090
_cell_measurement_theta_min      1.8410
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         2120000
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1590
_diffrn_reflns_Laue_measured_fraction_full 0.378
_diffrn_reflns_Laue_measured_fraction_max 0.378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.378
_diffrn_reflns_point_group_measured_fraction_max 0.378
_diffrn_reflns_theta_full        20.809
_diffrn_reflns_theta_max         20.809
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.378
_diffrn_measured_fraction_theta_max 0.378
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  25.00   1.00   30.00    --    7.60  39.00 167.00   62
  2  ω    -13.00  54.00   1.00   30.00    --    7.60 -38.00-180.00   67
  3  ω    -13.00  34.00   1.00   30.00    --    7.60 -38.00-150.00   47
  4  ω     -1.00  58.00   1.00   30.00    --    7.60 -97.00-143.00   59
  5  ω    -35.00 -12.00   1.00   30.00    --    7.60  77.00 -30.00   23
  6  ω    -51.00   9.00   1.00   30.00    --   -8.46  81.00 151.00   60
  7  ω    -19.00  33.00   1.00   30.00    --   -8.46 -53.00-162.00   52
  8  ω      3.00  42.00   1.00   30.00    --   -8.46 -99.00-120.00   39
  9  ω     -1.00  42.00   1.00   30.00    --   -8.46 -97.00  35.00   43
 10  ω     12.00  35.00   1.00   30.00    --    7.60 -77.00  30.00   23
 11  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00  60.00   24
 12  ω    -33.00  20.00   1.00   30.00    --    7.60  53.00 -17.00   53
 13  ω     34.00  58.00   1.00   30.00    --    7.60 -99.00  30.00   24
 14  ω    -35.00 -12.00   1.00   30.00    --   -8.46  77.00 -30.00   23
 15  ω    -24.00  37.00   1.00   30.00    --   -8.46 -39.00  12.00   61
 16  ω    -35.00 -12.00   1.00   30.00    --   -8.46  77.00 120.00   23
 17  ω    -49.00   5.00   1.00   30.00    --   -8.46  53.00 -17.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0151638000
_diffrn_orient_matrix_UB_12      -0.0156776000
_diffrn_orient_matrix_UB_13      -0.0392365000
_diffrn_orient_matrix_UB_21      -0.0296490000
_diffrn_orient_matrix_UB_22      -0.0585004000
_diffrn_orient_matrix_UB_23      -0.0018650000
_diffrn_orient_matrix_UB_31      -0.0551028000
_diffrn_orient_matrix_UB_32      0.0190764000
_diffrn_orient_matrix_UB_33      0.0045362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1117
_reflns_number_total             1902
_reflns_odcompleteness_completeness 38.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1400
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3216
_refine_ls_wR_factor_ref         0.3679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.c Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.69091(19) 0.8459(2) 0.7235(3) 0.115(5) Uani 1 1 d . . . . .
C1 C 0.569(2) 0.992(2) 0.718(3) 0.048(11) Uiso 1 1 d . . . . .
C2 C 0.511(3) 0.936(3) 0.765(3) 0.053(12) Uiso 1 1 d G . . . .
C3 C 0.449(3) 0.818(3) 0.722(3) 0.098(18) Uiso 1 1 d G . . . .
H3 H 0.404222 0.761569 0.739349 0.117 Uiso 1 1 calc R . . . .
C4 C 0.468(3) 0.801(2) 0.647(3) 0.054(12) Uiso 1 1 d G . . . .
C5 C 0.542(3) 0.908(3) 0.644(3) 0.077(14) Uiso 1 1 d G . . . .
H5 H 0.567739 0.921526 0.601975 0.092 Uiso 1 1 calc R . . . .
C6 C 0.651(4) 1.128(3) 0.763(5) 0.055(12) Uiso 1 1 d . . . . .
C7 C 0.775(4) 1.108(4) 0.796(6) 0.084(15) Uiso 1 1 d . . . . .
H7A H 0.777534 1.118968 0.848238 0.126 Uiso 1 1 calc GR . . . .
H7B H 0.841158 1.164187 0.788989 0.126 Uiso 1 1 calc GR . . . .
H7C H 0.782392 1.027829 0.770567 0.126 Uiso 1 1 calc GR . . . .
C8 C 0.604(4) 1.218(4) 0.811(6) 0.091(16) Uiso 1 1 d . . . . .
H8A H 0.528782 1.222823 0.786246 0.137 Uiso 1 1 calc R . . . .
H8B H 0.590255 1.198350 0.855633 0.137 Uiso 1 1 calc R . . . .
H8C H 0.661045 1.293411 0.824314 0.137 Uiso 1 1 calc R . . . .
C9 C 0.679(4) 1.165(4) 0.690(6) 0.076(14) Uiso 1 1 d . . . . .
H9A H 0.702059 1.100833 0.654380 0.114 Uiso 1 1 calc GR . . . .
H9B H 0.743384 1.235643 0.704089 0.114 Uiso 1 1 calc GR . . . .
H9C H 0.607054 1.181366 0.667735 0.114 Uiso 1 1 calc GR . . . .
C10 C 0.472(4) 0.949(3) 0.839(5) 0.037(10) Uiso 1 1 d . . . . .
C11 C 0.585(4) 1.002(4) 0.897(6) 0.081(15) Uiso 1 1 d . . . . .
H11A H 0.617926 0.938303 0.906220 0.121 Uiso 1 1 calc GR . . . .
H11B H 0.565896 1.050489 0.942438 0.121 Uiso 1 1 calc GR . . . .
H11C H 0.644457 1.049938 0.878815 0.121 Uiso 1 1 calc GR . . . .
C12 C 0.421(4) 0.839(4) 0.868(6) 0.085(15) Uiso 1 1 d . . . . .
H12A H 0.401227 0.869236 0.917193 0.127 Uiso 1 1 calc R . . . .
H12B H 0.349423 0.788466 0.834753 0.127 Uiso 1 1 calc R . . . .
H12C H 0.481747 0.793536 0.869456 0.127 Uiso 1 1 calc R . . . .
C13 C 0.376(4) 1.026(5) 0.856(7) 0.074(13) Uiso 1 1 d . . . . .
H13A H 0.352534 1.047644 0.813170 0.110 Uiso 1 1 calc GR . . . .
H13B H 0.411004 1.097825 0.897501 0.110 Uiso 1 1 calc GR . . . .
H13C H 0.306619 0.981730 0.868595 0.110 Uiso 1 1 calc GR . . . .
C14 C 0.424(4) 0.709(4) 0.576(6) 0.063(13) Uiso 1 1 d . . . . .
C15 C 0.521(3) 0.656(4) 0.531(5) 0.054(11) Uiso 1 1 d . . . . .
H15A H 0.547553 0.703373 0.500577 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.485094 0.575118 0.499992 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.588714 0.656408 0.565201 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.355(4) 0.754(4) 0.517(6) 0.076(14) Uiso 1 1 d . . . . .
H16A H 0.276708 0.762589 0.529637 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.345016 0.695758 0.468038 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.401352 0.829091 0.516861 0.114 Uiso 1 1 calc GR . . . .
C17 C 0.336(5) 0.604(4) 0.580(7) 0.104(18) Uiso 1 1 d . . . . .
H17A H 0.374314 0.568772 0.612902 0.156 Uiso 1 1 calc GR . . . .
H17B H 0.311639 0.545454 0.531350 0.156 Uiso 1 1 calc GR . . . .
H17C H 0.266642 0.628370 0.599054 0.156 Uiso 1 1 calc GR . . . .
C21 C 0.860(3) 0.795(3) 0.633(3) 0.069(14) Uiso 1 1 d . . . . .
C20 C 0.922(2) 0.873(2) 0.704(3) 0.042(11) Uiso 1 1 d G . . . .
H20 H 0.970521 0.948592 0.714138 0.051 Uiso 1 1 calc R . . . .
C19 C 0.896(3) 0.814(3) 0.758(3) 0.067(14) Uiso 1 1 d G . . . .
C18 C 0.818(3) 0.700(3) 0.720(3) 0.055(13) Uiso 1 1 d G . . . .
C22 C 0.796(2) 0.688(2) 0.643(3) 0.066(15) Uiso 1 1 d G . . . .
H22 H 0.748160 0.622142 0.605301 0.079 Uiso 1 1 calc R . . . .
C23 C 0.748(4) 0.605(3) 0.747(5) 0.052(11) Uiso 1 1 d . . . . .
C24 C 0.646(3) 0.658(3) 0.787(5) 0.056(11) Uiso 1 1 d . . . . .
H24A H 0.675874 0.742696 0.811335 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.624482 0.619998 0.822879 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.576260 0.644671 0.750395 0.083 Uiso 1 1 calc GR . . . .
C25 C 0.825(4) 0.562(5) 0.787(7) 0.095(17) Uiso 1 1 d . . . . .
H25A H 0.839306 0.488694 0.755690 0.142 Uiso 1 1 calc GR . . . .
H25B H 0.789504 0.548264 0.828565 0.142 Uiso 1 1 calc GR . . . .
H25C H 0.900990 0.620192 0.805646 0.142 Uiso 1 1 calc GR . . . .
C26 C 0.690(4) 0.483(4) 0.681(6) 0.087(16) Uiso 1 1 d . . . . .
H26A H 0.649817 0.500275 0.640581 0.131 Uiso 1 1 calc GR . . . .
H26B H 0.632078 0.432773 0.699079 0.131 Uiso 1 1 calc GR . . . .
H26C H 0.752810 0.442809 0.665165 0.131 Uiso 1 1 calc GR . . . .
C27 C 0.964(5) 0.866(5) 0.824(7) 0.082(16) Uiso 1 1 d . . . . .
C28 C 0.890(5) 0.881(5) 0.892(7) 0.094(16) Uiso 1 1 d . . . . .
H28A H 0.838555 0.935885 0.890236 0.141 Uiso 1 1 calc GR . . . .
H28B H 0.945205 0.912211 0.938066 0.141 Uiso 1 1 calc GR . . . .
H28C H 0.840644 0.804971 0.888453 0.141 Uiso 1 1 calc GR . . . .
C29 C 1.043(5) 1.002(4) 0.859(7) 0.095(17) Uiso 1 1 d . . . . .
H29A H 1.124609 1.004333 0.850183 0.142 Uiso 1 1 calc GR . . . .
H29B H 1.041791 1.029194 0.912045 0.142 Uiso 1 1 calc GR . . . .
H29C H 1.007931 1.051918 0.836584 0.142 Uiso 1 1 calc GR . . . .
C30 C 1.070(4) 0.809(4) 0.853(6) 0.090(16) Uiso 1 1 d . . . . .
H30A H 1.043356 0.723794 0.838194 0.135 Uiso 1 1 calc GR . . . .
H30B H 1.089162 0.841052 0.906635 0.135 Uiso 1 1 calc GR . . . .
H30C H 1.141760 0.829529 0.832094 0.135 Uiso 1 1 calc GR . . . .
C31 C 0.874(4) 0.820(4) 0.555(6) 0.055(12) Uiso 1 1 d . . . . .
C32 C 0.819(4) 0.917(4) 0.548(6) 0.082(15) Uiso 1 1 d . . . . .
H32A H 0.762442 0.931460 0.582255 0.123 Uiso 1 1 calc GR . . . .
H32B H 0.776560 0.895746 0.497746 0.123 Uiso 1 1 calc GR . . . .
H32C H 0.880925 0.988794 0.557931 0.123 Uiso 1 1 calc GR . . . .
C33 C 0.834(3) 0.712(3) 0.488(5) 0.052(11) Uiso 1 1 d . . . . .
H33A H 0.875013 0.651040 0.493735 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.854068 0.731794 0.444653 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.748069 0.682097 0.482132 0.079 Uiso 1 1 calc GR . . . .
C34 C 1.017(4) 0.872(5) 0.558(8) 0.105(18) Uiso 1 1 d . . . . .
H34A H 1.047230 0.937688 0.603205 0.157 Uiso 1 1 calc GR . . . .
H34B H 1.028142 0.898636 0.515916 0.157 Uiso 1 1 calc GR . . . .
H34C H 1.059611 0.809720 0.556675 0.157 Uiso 1 1 calc GR . . . .
F1 F 0.7800(19) 0.3895(18) 0.257(3) 0.065(6) Uiso 1 1 d . . . . .
F2 F 0.929(2) 0.361(2) 0.361(3) 0.086(8) Uiso 1 1 d . . . . .
F3 F 1.108(3) 0.539(2) 0.445(3) 0.108(10) Uiso 1 1 d . . . . .
F4 F 1.147(2) 0.759(2) 0.421(3) 0.076(7) Uiso 1 1 d . . . . .
F5 F 1.004(2) 0.7887(19) 0.316(3) 0.069(7) Uiso 1 1 d . . . . .
F6 F 0.843(2) 0.895(2) 0.248(3) 0.075(7) Uiso 1 1 d . . . . .
F7 F 0.7301(18) 1.0398(19) 0.343(3) 0.070(7) Uiso 1 1 d . . . . .
F8 F 0.5820(19) 0.9536(19) 0.433(3) 0.073(7) Uiso 1 1 d . . . . .
F9 F 0.527(2) 0.723(2) 0.411(3) 0.097(9) Uiso 1 1 d . . . . .
F10 F 0.6251(19) 0.5704(19) 0.311(3) 0.070(7) Uiso 1 1 d . . . . .
F11 F 1.0525(18) 0.6112(17) 0.186(3) 0.056(6) Uiso 1 1 d . . . . .
F12 F 1.124(2) 0.620(2) 0.064(3) 0.099(9) Uiso 1 1 d . . . . .
F13 F 0.988(3) 0.696(3) -0.031(4) 0.128(11) Uiso 1 1 d . . . . .
F14 F 0.782(2) 0.7624(19) 0.001(3) 0.073(7) Uiso 1 1 d . . . . .
F15 F 0.7001(19) 0.7387(18) 0.125(3) 0.068(7) Uiso 1 1 d . . . . .
F16 F 0.521(2) 0.596(2) 0.176(3) 0.070(7) Uiso 1 1 d . . . . .
F17 F 0.401(2) 0.442(2) 0.057(3) 0.090(8) Uiso 1 1 d . . . . .
F18 F 0.492(2) 0.268(2) -0.031(3) 0.098(9) Uiso 1 1 d . . . . .
F19 F 0.723(2) 0.255(2) 0.009(3) 0.083(8) Uiso 1 1 d . . . . .
F20 F 0.857(2) 0.4137(19) 0.122(3) 0.071(7) Uiso 1 1 d . . . . .
C35 C 0.885(2) 0.592(2) 0.284(2) 0.045(10) Uiso 1 1 d . . . . .
C40 C 0.980(3) 0.6862(18) 0.327(2) 0.099(17) Uiso 1 1 d G . . . .
C39 C 1.058(2) 0.670(2) 0.382(2) 0.066(13) Uiso 1 1 d G . . . .
C38 C 1.041(2) 0.559(3) 0.393(2) 0.082(15) Uiso 1 1 d G . . . .
C37 C 0.947(3) 0.465(2) 0.350(2) 0.081(15) Uiso 1 1 d G . . . .
C36 C 0.869(2) 0.4819(19) 0.296(2) 0.062(13) Uiso 1 1 d G . . . .
C41 C 0.737(2) 0.728(2) 0.280(2) 0.057(12) Uiso 1 1 d . . . . .
C42 C 0.762(2) 0.849(2) 0.290(2) 0.081(15) Uiso 1 1 d G . . . .
C43 C 0.707(2) 0.9251(17) 0.340(2) 0.057(12) Uiso 1 1 d G . . . .
C44 C 0.628(2) 0.879(2) 0.381(2) 0.078(14) Uiso 1 1 d G . . . .
C45 C 0.603(2) 0.758(2) 0.372(2) 0.048(11) Uiso 1 1 d G . . . .
C46 C 0.658(2) 0.6817(16) 0.322(2) 0.069(13) Uiso 1 1 d G . . . .
C47 C 0.875(2) 0.6710(19) 0.157(2) 0.050(11) Uiso 1 1 d . . . . .
C48 C 0.984(2) 0.6439(18) 0.139(2) 0.066(14) Uiso 1 1 d G . . . .
C49 C 1.0222(18) 0.6552(18) 0.073(2) 0.058(12) Uiso 1 1 d G . . . .
C50 C 0.951(3) 0.6936(19) 0.026(2) 0.071(15) Uiso 1 1 d G . . . .
C51 C 0.841(2) 0.7208(18) 0.044(2) 0.053(12) Uiso 1 1 d G . . . .
C52 C 0.8034(17) 0.7095(18) 0.110(2) 0.070(14) Uiso 1 1 d G . . . .
C53 C 0.697(2) 0.510(2) 0.152(2) 0.059(12) Uiso 1 1 d . . . . .
C58 C 0.7450(19) 0.421(3) 0.107(2) 0.089(16) Uiso 1 1 d G . . . .
C57 C 0.673(3) 0.337(2) 0.044(2) 0.067(13) Uiso 1 1 d G . . . .
C56 C 0.553(3) 0.341(2) 0.025(2) 0.066(13) Uiso 1 1 d G . . . .
C55 C 0.5053(19) 0.430(2) 0.070(2) 0.057(12) Uiso 1 1 d G . . . .
C54 C 0.577(2) 0.515(2) 0.133(2) 0.045(11) Uiso 1 1 d G . . . .
B1 B 0.797(4) 0.637(3) 0.233(3) 0.066(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.45(2) . ?
Dy1 C2 2.56(3) . ?
Dy1 C3 2.70(3) . ?
Dy1 C4 2.68(4) . ?
Dy1 C5 2.53(4) . ?
Dy1 C21 2.72(4) . ?
Dy1 C20 2.65(2) . ?
Dy1 C19 2.49(4) . ?
Dy1 C18 2.46(2) . ?
Dy1 C22 2.61(3) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.65(6) . ?
C2 C3 1.4200 . ?
C2 C10 1.49(9) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.44(10) . ?
C6 C7 1.58(8) . ?
C6 C8 1.41(8) . ?
C6 C9 1.63(12) . ?
C10 C11 1.51(11) . ?
C10 C12 1.61(7) . ?
C10 C13 1.55(5) . ?
C14 C15 1.56(7) . ?
C14 C16 1.59(11) . ?
C14 C17 1.49(5) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.62(9) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.33(12) . ?
C18 C22 1.4200 . ?
C18 C23 1.52(6) . ?
C23 C24 1.57(6) . ?
C23 C25 1.38(9) . ?
C23 C26 1.59(10) . ?
C27 C28 1.59(13) . ?
C27 C29 1.61(8) . ?
C27 C30 1.62(8) . ?
C31 C32 1.46(5) . ?
C31 C33 1.49(10) . ?
C31 C34 1.62(5) . ?
F1 C36 1.32(4) . ?
F2 C37 1.31(3) . ?
F3 C38 1.30(6) . ?
F4 C39 1.31(4) . ?
F5 C40 1.29(3) . ?
F6 C42 1.41(4) . ?
F7 C43 1.33(2) . ?
F8 C44 1.34(4) . ?
F9 C45 1.28(4) . ?
F10 C46 1.27(2) . ?
F11 C48 1.33(5) . ?
F12 C49 1.31(3) . ?
F13 C50 1.20(7) . ?
F14 C51 1.29(5) . ?
F15 C52 1.32(3) . ?
F16 C54 1.36(3) . ?
F17 C55 1.23(3) . ?
F18 C56 1.21(5) . ?
F19 C57 1.26(3) . ?
F20 C58 1.31(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.61(6) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.50(5) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.87(6) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.90(6) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 32.8(3) . . ?
C1 Dy1 C3 52.7(4) . . ?
C1 Dy1 C4 53.0(5) . . ?
C1 Dy1 C5 33.1(4) . . ?
C1 Dy1 C21 123.2(13) . . ?
C1 Dy1 C20 123.9(8) . . ?
C1 Dy1 C19 146.5(10) . . ?
C1 Dy1 C18 175.3(17) . . ?
C1 Dy1 C22 143.3(17) . . ?
C2 Dy1 C3 31.2(3) . . ?
C2 Dy1 C4 52.0(4) . . ?
C2 Dy1 C21 155.1(13) . . ?
C2 Dy1 C20 150.4(9) . . ?
C2 Dy1 C22 155.7(12) . . ?
C3 Dy1 C21 142.2(16) . . ?
C4 Dy1 C3 30.6(3) . . ?
C4 Dy1 C21 112.7(15) . . ?
C5 Dy1 C2 53.7(3) . . ?
C5 Dy1 C3 52.1(4) . . ?
C5 Dy1 C4 31.5(4) . . ?
C5 Dy1 C21 102.5(13) . . ?
C5 Dy1 C20 120.4(14) . . ?
C5 Dy1 C22 112.1(16) . . ?
C20 Dy1 C3 171.6(18) . . ?
C20 Dy1 C4 141.0(17) . . ?
C20 Dy1 C21 30.6(3) . . ?
C19 Dy1 C2 148.2(16) . . ?
C19 Dy1 C3 155.2(13) . . ?
C19 Dy1 C4 158.0(12) . . ?
C19 Dy1 C5 152.0(14) . . ?
C19 Dy1 C21 52.0(3) . . ?
C19 Dy1 C20 31.8(3) . . ?
C19 Dy1 C22 53.4(3) . . ?
C18 Dy1 C2 151.4(12) . . ?
C18 Dy1 C3 129.5(8) . . ?
C18 Dy1 C4 126.1(13) . . ?
C18 Dy1 C5 143.4(17) . . ?
C18 Dy1 C21 52.3(4) . . ?
C18 Dy1 C20 53.2(3) . . ?
C18 Dy1 C19 33.3(4) . . ?
C18 Dy1 C22 32.3(3) . . ?
C22 Dy1 C3 125.0(11) . . ?
C22 Dy1 C4 105.0(12) . . ?
C22 Dy1 C21 30.8(4) . . ?
C22 Dy1 C20 51.7(4) . . ?
C2 C1 Dy1 77.9(12) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 112(4) . . ?
C5 C1 Dy1 76.3(15) . . ?
C5 C1 C6 140(4) . . ?
C6 C1 Dy1 109(2) . . ?
C1 C2 Dy1 69.3(11) . . ?
C1 C2 C10 148(3) . . ?
C3 C2 Dy1 79.7(11) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C10 103(3) . . ?
C10 C2 Dy1 125(3) . . ?
C2 C3 Dy1 69.1(11) . . ?
C2 C3 C4 108.0 . . ?
C4 C3 Dy1 73.9(14) . . ?
C3 C4 Dy1 75.5(13) . . ?
C3 C4 C14 137(4) . . ?
C5 C4 Dy1 68.4(10) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C14 115(4) . . ?
C14 C4 Dy1 124(3) . . ?
C1 C5 Dy1 70.6(13) . . ?
C1 C5 C4 108.0 . . ?
C4 C5 Dy1 80.1(10) . . ?
C7 C6 C1 105(3) . . ?
C7 C6 C9 105(4) . . ?
C8 C6 C1 123(3) . . ?
C8 C6 C7 116(7) . . ?
C8 C6 C9 109(4) . . ?
C9 C6 C1 96(6) . . ?
C2 C10 C11 106(4) . . ?
C2 C10 C12 125(5) . . ?
C2 C10 C13 114(6) . . ?
C11 C10 C12 97(6) . . ?
C11 C10 C13 111(7) . . ?
C13 C10 C12 103(3) . . ?
C4 C14 C15 117(5) . . ?
C4 C14 C16 114(4) . . ?
C4 C14 C17 113(8) . . ?
C15 C14 C16 101(7) . . ?
C17 C14 C15 105(4) . . ?
C17 C14 C16 105(6) . . ?
C20 C21 Dy1 72.0(13) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C31 125(3) . . ?
C22 C21 Dy1 70.2(8) . . ?
C22 C21 C31 127(3) . . ?
C31 C21 Dy1 128(2) . . ?
C21 C20 Dy1 77.5(15) . . ?
C21 C20 C19 108.0 . . ?
C19 C20 Dy1 67.8(14) . . ?
C20 C19 Dy1 80.4(14) . . ?
C18 C19 Dy1 72.3(9) . . ?
C18 C19 C20 108.0 . . ?
C27 C19 Dy1 125(4) . . ?
C27 C19 C20 115(5) . . ?
C27 C19 C18 136(4) . . ?
C19 C18 Dy1 74.4(11) . . ?
C19 C18 C23 132(5) . . ?
C22 C18 Dy1 79.6(18) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 C23 119(5) . . ?
C23 C18 Dy1 105.8(18) . . ?
C21 C22 Dy1 79.0(9) . . ?
C21 C22 C18 108.0 . . ?
C18 C22 Dy1 68.1(16) . . ?
C18 C23 C24 107(3) . . ?
C18 C23 C26 112(6) . . ?
C24 C23 C26 111(4) . . ?
C25 C23 C18 111(4) . . ?
C25 C23 C24 117(7) . . ?
C25 C23 C26 98(4) . . ?
C19 C27 C28 114(5) . . ?
C19 C27 C29 128(7) . . ?
C19 C27 C30 122(6) . . ?
C28 C27 C29 92(6) . . ?
C28 C27 C30 100(8) . . ?
C29 C27 C30 94(5) . . ?
C32 C31 C21 113(6) . . ?
C32 C31 C33 112(7) . . ?
C32 C31 C34 103(3) . . ?
C33 C31 C21 114(4) . . ?
C33 C31 C34 107(6) . . ?
C34 C31 C21 106(7) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 111(2) . . ?
C36 C35 B1 128(2) . . ?
F5 C40 C35 123(3) . . ?
F5 C40 C39 117(3) . . ?
C39 C40 C35 120.0 . . ?
F4 C39 C40 119(3) . . ?
F4 C39 C38 121(3) . . ?
C40 C39 C38 120.0 . . ?
F3 C38 C39 123(3) . . ?
F3 C38 C37 117(3) . . ?
C37 C38 C39 120.0 . . ?
F2 C37 C38 121(3) . . ?
F2 C37 C36 119(3) . . ?
C36 C37 C38 120.0 . . ?
F1 C36 C35 123(3) . . ?
F1 C36 C37 117(3) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 126(2) . . ?
C46 C41 B1 114(2) . . ?
C41 C42 F6 119.5(19) . . ?
C43 C42 F6 120(2) . . ?
C43 C42 C41 120.0 . . ?
F7 C43 C42 117(2) . . ?
F7 C43 C44 123(2) . . ?
C42 C43 C44 120.0 . . ?
F8 C44 C43 120(2) . . ?
F8 C44 C45 120(2) . . ?
C45 C44 C43 120.0 . . ?
F9 C45 C44 116(2) . . ?
F9 C45 C46 124(2) . . ?
C46 C45 C44 120.0 . . ?
F10 C46 C41 122(2) . . ?
F10 C46 C45 117(2) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 126(2) . . ?
C52 C47 B1 113(2) . . ?
F11 C48 C47 119(3) . . ?
F11 C48 C49 121(3) . . ?
C49 C48 C47 120.0 . . ?
F12 C49 C48 111(3) . . ?
F12 C49 C50 129(3) . . ?
C48 C49 C50 120.0 . . ?
F13 C50 C49 115(3) . . ?
F13 C50 C51 125(3) . . ?
C49 C50 C51 120.0 . . ?
F14 C51 C50 117(3) . . ?
F14 C51 C52 123(3) . . ?
C52 C51 C50 120.0 . . ?
F15 C52 C47 123(3) . . ?
F15 C52 C51 117(3) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 121(2) . . ?
C54 C53 B1 119(2) . . ?
F20 C58 C53 122(3) . . ?
F20 C58 C57 118(3) . . ?
C53 C58 C57 120.0 . . ?
F19 C57 C58 115(3) . . ?
F19 C57 C56 125(3) . . ?
C56 C57 C58 120.0 . . ?
F18 C56 C57 119(3) . . ?
F18 C56 C55 121(3) . . ?
C57 C56 C55 120.0 . . ?
F17 C55 C56 124(3) . . ?
F17 C55 C54 116(3) . . ?
C54 C55 C56 120.0 . . ?
F16 C54 C53 124(3) . . ?
F16 C54 C55 116(3) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C47 110(2) . . ?
C35 B1 C53 113(2) . . ?
C41 B1 C35 110(3) . . ?
C41 B1 C47 120(3) . . ?
C41 B1 C53 118(2) . . ?
C47 B1 C53 83(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.412
_oxdiff_exptl_absorpt_empirical_full_min 0.626

# start Validation Reply Form
_vrf_THETM01_dy60_hp5            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_RINTA01_dy60_hp5            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT029_dy60_hp5            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.378 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp5            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT020_dy60_hp5            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.223 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT084_dy60_hp5            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp5            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.89 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT241_dy60_hp5            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Dy1 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp5            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.06931 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT412_dy60_hp5            
;
PROBLEM: Short Intra XH3 .. XHn     H25A     ..H26C     .       1.78 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT413_dy60_hp5            
;
PROBLEM: Short Inter XH3 .. XHn     H15B     ..H15B     .       1.90 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp5            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       1836 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp6
_database_code_depnum_ccdc_archive 'CCDC 2046712'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.290(2)
_cell_length_b                   11.883(3)
_cell_length_c                   18.809(10)
_cell_angle_alpha                107.49(4)
_cell_angle_beta                 95.15(3)
_cell_angle_gamma                100.624(17)
_cell_volume                     2336.9(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.2520
_cell_measurement_theta_min      2.0210
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         3080000
_diffrn_reflns_av_R_equivalents  0.2094
_diffrn_reflns_av_unetI/netI     0.1542
_diffrn_reflns_Laue_measured_fraction_full 0.379
_diffrn_reflns_Laue_measured_fraction_max 0.379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15603
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.379
_diffrn_reflns_theta_full        20.803
_diffrn_reflns_theta_max         20.803
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.379
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  35.00   1.00   30.00    --   12.55  13.00 176.00   78
  2  ω    -89.00 -68.00   1.00   30.00    --   12.55-178.00 -90.00   21
  3  ω     20.00  85.00   1.00   30.00    --   12.55-135.00  57.00   65
  4  ω    -32.00  27.00   1.00   30.00    --   12.55  39.00 -12.00   59
  5  ω    -21.00  54.00   1.00   30.00    --   12.55 -53.00  17.00   75
  6  ω   -111.00 -68.00   1.00   30.00    --  -13.41 178.00  90.00   43
  7  ω      1.00  37.00   1.00   30.00    --  -13.41 -99.00-150.00   36
  8  ω    -26.00  32.00   1.00   30.00    --  -13.41 -39.00  12.00   58
  9  ω      1.00  37.00   1.00   30.00    --  -13.41 -99.00  30.00   36
 10  ω    -56.00  11.00   1.00   30.00    --  -13.41  81.00 -29.00   67
 11  ω    -26.00  32.00   1.00   30.00    --  -13.41 -39.00-167.00   58
 12  ω    -32.00  -3.00   1.00   30.00    --   12.55  39.00 167.00   29
 13  ω    -31.00  -9.00   1.00   30.00    --   12.55  77.00 150.00   22
 14  ω    -36.00 -16.00   1.00   30.00    --  -13.41  38.00 -30.00   20
 15  ω      9.00  30.00   1.00   30.00    --  -13.41 -77.00  30.00   21
 16  ω    -54.00  22.00   1.00   30.00    --  -13.41  53.00 162.00   76
 17  ω    -54.00   4.00   1.00   30.00    --  -13.41  57.00-180.00   58
 18  ω    -37.00  -9.00   1.00   30.00    --  -13.41  77.00 150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148857000
_diffrn_orient_matrix_UB_12      -0.0163456000
_diffrn_orient_matrix_UB_13      -0.0397506000
_diffrn_orient_matrix_UB_21      -0.0321383000
_diffrn_orient_matrix_UB_22      -0.0580851000
_diffrn_orient_matrix_UB_23      -0.0014811000
_diffrn_orient_matrix_UB_31      -0.0541497000
_diffrn_orient_matrix_UB_32      0.0219018000
_diffrn_orient_matrix_UB_33      0.0044002000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1072
_reflns_number_total             1850
_reflns_odcompleteness_completeness 38.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2142
_refine_ls_R_factor_gt           0.1414
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3201
_refine_ls_wR_factor_ref         0.3688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
3.a Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
3.c Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
3.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.6926(2) 0.8457(2) 0.7239(3) 0.141(5) Uani 1 1 d . . . . .
C1 C 0.567(2) 0.992(2) 0.726(3) 0.057(12) Uiso 1 1 d . . . . .
C2 C 0.506(3) 0.924(3) 0.767(3) 0.065(13) Uiso 1 1 d G . . . .
C3 C 0.446(3) 0.809(3) 0.716(4) 0.109(19) Uiso 1 1 d G . . . .
H3 H 0.399154 0.746007 0.727848 0.130 Uiso 1 1 calc R . . . .
C4 C 0.471(3) 0.805(3) 0.643(3) 0.064(13) Uiso 1 1 d G . . . .
C5 C 0.546(3) 0.919(3) 0.649(3) 0.096(17) Uiso 1 1 d G . . . .
H5 H 0.576139 0.941291 0.609407 0.115 Uiso 1 1 calc R . . . .
C6 C 0.657(3) 1.126(3) 0.764(5) 0.051(11) Uiso 1 1 d . . . . .
C7 C 0.765(4) 1.103(5) 0.787(6) 0.092(16) Uiso 1 1 d . . . . .
H7A H 0.767179 1.099938 0.837267 0.137 Uiso 1 1 calc GR . . . .
H7B H 0.830749 1.165876 0.785420 0.137 Uiso 1 1 calc GR . . . .
H7C H 0.773617 1.026514 0.753684 0.137 Uiso 1 1 calc GR . . . .
C8 C 0.600(4) 1.218(4) 0.805(6) 0.073(13) Uiso 1 1 d . . . . .
H8A H 0.524758 1.215255 0.776019 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.653592 1.296249 0.815826 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.584249 1.205658 0.851947 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.690(5) 1.171(5) 0.696(7) 0.113(19) Uiso 1 1 d . . . . .
H9A H 0.732240 1.116926 0.664873 0.169 Uiso 1 1 calc GR . . . .
H9B H 0.741259 1.250769 0.715406 0.169 Uiso 1 1 calc GR . . . .
H9C H 0.616490 1.172519 0.666896 0.169 Uiso 1 1 calc GR . . . .
C10 C 0.478(5) 0.953(4) 0.847(7) 0.083(15) Uiso 1 1 d . . . . .
C11 C 0.586(4) 0.998(5) 0.898(7) 0.093(16) Uiso 1 1 d . . . . .
H11A H 0.612916 0.932377 0.909419 0.140 Uiso 1 1 calc GR . . . .
H11B H 0.573374 1.055008 0.942847 0.140 Uiso 1 1 calc GR . . . .
H11C H 0.647416 1.036936 0.875183 0.140 Uiso 1 1 calc GR . . . .
C12 C 0.421(4) 0.839(4) 0.861(6) 0.084(15) Uiso 1 1 d . . . . .
H12A H 0.334186 0.829166 0.855312 0.126 Uiso 1 1 calc GR . . . .
H12B H 0.451517 0.842584 0.911235 0.126 Uiso 1 1 calc GR . . . .
H12C H 0.441191 0.770701 0.825258 0.126 Uiso 1 1 calc GR . . . .
C13 C 0.387(5) 1.033(5) 0.862(9) 0.114(19) Uiso 1 1 d . . . . .
H13A H 0.426147 1.113974 0.865440 0.171 Uiso 1 1 calc GR . . . .
H13B H 0.357764 1.033662 0.908265 0.171 Uiso 1 1 calc GR . . . .
H13C H 0.319916 1.002562 0.821124 0.171 Uiso 1 1 calc GR . . . .
C14 C 0.422(4) 0.701(4) 0.569(7) 0.079(14) Uiso 1 1 d . . . . .
C15 C 0.514(4) 0.640(5) 0.521(6) 0.082(14) Uiso 1 1 d . . . . .
H15A H 0.550497 0.692098 0.494329 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.472089 0.563825 0.485441 0.124 Uiso 1 1 calc GR . . . .
H15C H 0.577324 0.628442 0.554006 0.124 Uiso 1 1 calc GR . . . .
C16 C 0.361(4) 0.745(5) 0.513(6) 0.092(16) Uiso 1 1 d . . . . .
H16A H 0.386675 0.831600 0.527158 0.138 Uiso 1 1 calc GR . . . .
H16B H 0.273766 0.723504 0.510784 0.138 Uiso 1 1 calc GR . . . .
H16C H 0.381249 0.708840 0.463917 0.138 Uiso 1 1 calc GR . . . .
C17 C 0.336(5) 0.591(4) 0.576(6) 0.079(14) Uiso 1 1 d . . . . .
H17A H 0.379964 0.555092 0.606642 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.306408 0.532304 0.526985 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.268832 0.615078 0.599462 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.864(4) 0.794(4) 0.631(4) 0.090(17) Uiso 1 1 d . . . . .
C20 C 0.924(2) 0.875(2) 0.702(4) 0.064(13) Uiso 1 1 d G . . . .
H20 H 0.972334 0.951690 0.711798 0.077 Uiso 1 1 calc R . . . .
C19 C 0.898(4) 0.817(4) 0.757(4) 0.087(17) Uiso 1 1 d G . . . .
C18 C 0.821(3) 0.701(3) 0.719(4) 0.056(13) Uiso 1 1 d G . . . .
C22 C 0.801(3) 0.687(3) 0.641(4) 0.11(2) Uiso 1 1 d G . . . .
H22 H 0.753728 0.619022 0.603069 0.131 Uiso 1 1 calc R . . . .
C23 C 0.753(4) 0.609(4) 0.743(6) 0.063(12) Uiso 1 1 d . . . . .
C24 C 0.658(4) 0.663(4) 0.787(6) 0.085(14) Uiso 1 1 d . . . . .
H24A H 0.687710 0.748969 0.808743 0.128 Uiso 1 1 calc GR . . . .
H24B H 0.643994 0.628031 0.825863 0.128 Uiso 1 1 calc GR . . . .
H24C H 0.583409 0.646136 0.752960 0.128 Uiso 1 1 calc GR . . . .
C25 C 0.824(4) 0.566(4) 0.797(6) 0.075(14) Uiso 1 1 d . . . . .
H25A H 0.907176 0.610431 0.809017 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.821647 0.481014 0.774781 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.788481 0.577772 0.842745 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.703(4) 0.493(4) 0.693(6) 0.071(13) Uiso 1 1 d . . . . .
H26A H 0.642765 0.497975 0.654648 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.664686 0.442585 0.719248 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.765767 0.459152 0.668984 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.968(4) 0.863(5) 0.827(7) 0.076(15) Uiso 1 1 d . . . . .
C28 C 0.887(4) 0.879(4) 0.884(6) 0.083(14) Uiso 1 1 d . . . . .
H28A H 0.845232 0.941639 0.881947 0.124 Uiso 1 1 calc GR . . . .
H28B H 0.934833 0.901827 0.933349 0.124 Uiso 1 1 calc GR . . . .
H28C H 0.828482 0.804795 0.875428 0.124 Uiso 1 1 calc GR . . . .
C29 C 1.048(4) 1.008(4) 0.875(6) 0.090(15) Uiso 1 1 d . . . . .
H29A H 1.113176 1.006178 0.910224 0.135 Uiso 1 1 calc GR . . . .
H29B H 0.994175 1.053975 0.900849 0.135 Uiso 1 1 calc GR . . . .
H29C H 1.080435 1.044752 0.839488 0.135 Uiso 1 1 calc GR . . . .
C30 C 1.076(4) 0.809(4) 0.854(6) 0.100(16) Uiso 1 1 d . . . . .
H30A H 1.049143 0.723193 0.841752 0.151 Uiso 1 1 calc GR . . . .
H30B H 1.099725 0.845622 0.907507 0.151 Uiso 1 1 calc GR . . . .
H30C H 1.144280 0.826626 0.829032 0.151 Uiso 1 1 calc GR . . . .
C31 C 0.880(3) 0.826(4) 0.563(6) 0.051(11) Uiso 1 1 d . . . . .
C32 C 0.821(4) 0.928(4) 0.553(5) 0.064(12) Uiso 1 1 d . . . . .
H32A H 0.739699 0.893476 0.525991 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.868211 0.970114 0.525310 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.817875 0.983095 0.601712 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.845(4) 0.718(4) 0.498(5) 0.063(12) Uiso 1 1 d . . . . .
H33A H 0.902942 0.668155 0.498904 0.095 Uiso 1 1 calc GR . . . .
H33B H 0.844541 0.740163 0.453115 0.095 Uiso 1 1 calc GR . . . .
H33C H 0.765542 0.674491 0.499493 0.095 Uiso 1 1 calc GR . . . .
C34 C 1.014(4) 0.867(5) 0.561(6) 0.104(17) Uiso 1 1 d . . . . .
H34A H 1.023149 0.888536 0.515917 0.156 Uiso 1 1 calc R . . . .
H34B H 1.049277 0.936740 0.604329 0.156 Uiso 1 1 calc R . . . .
H34C H 1.054554 0.803147 0.560703 0.156 Uiso 1 1 calc R . . . .
F1 F 0.7728(19) 0.3846(19) 0.255(3) 0.067(6) Uiso 1 1 d . . . . .
F2 F 0.939(2) 0.362(2) 0.371(3) 0.097(8) Uiso 1 1 d . . . . .
F3 F 1.109(2) 0.543(2) 0.458(3) 0.098(8) Uiso 1 1 d . . . . .
F4 F 1.155(2) 0.762(2) 0.428(3) 0.096(8) Uiso 1 1 d . . . . .
F5 F 1.0081(19) 0.7927(19) 0.320(3) 0.069(6) Uiso 1 1 d . . . . .
F6 F 0.8399(19) 0.902(2) 0.256(3) 0.076(7) Uiso 1 1 d . . . . .
F7 F 0.7318(19) 1.046(2) 0.351(3) 0.075(7) Uiso 1 1 d . . . . .
F8 F 0.579(2) 0.958(2) 0.437(3) 0.093(8) Uiso 1 1 d . . . . .
F9 F 0.528(2) 0.725(2) 0.412(3) 0.088(8) Uiso 1 1 d . . . . .
F10 F 0.621(2) 0.576(2) 0.319(3) 0.091(8) Uiso 1 1 d . . . . .
F11 F 1.051(2) 0.615(2) 0.188(3) 0.092(8) Uiso 1 1 d . . . . .
F12 F 1.121(2) 0.616(2) 0.065(3) 0.108(9) Uiso 1 1 d . . . . .
F13 F 0.992(3) 0.694(3) -0.029(4) 0.132(11) Uiso 1 1 d . . . . .
F14 F 0.778(2) 0.757(2) -0.007(3) 0.098(9) Uiso 1 1 d . . . . .
F15 F 0.700(2) 0.742(2) 0.126(3) 0.082(7) Uiso 1 1 d . . . . .
F16 F 0.515(2) 0.598(2) 0.172(3) 0.098(8) Uiso 1 1 d . . . . .
F17 F 0.395(2) 0.443(3) 0.056(3) 0.108(9) Uiso 1 1 d . . . . .
F18 F 0.493(3) 0.274(3) -0.028(4) 0.137(12) Uiso 1 1 d . . . . .
F19 F 0.723(2) 0.255(2) 0.007(3) 0.105(9) Uiso 1 1 d . . . . .
F20 F 0.856(2) 0.416(2) 0.121(3) 0.073(7) Uiso 1 1 d . . . . .
C35 C 0.890(3) 0.596(3) 0.289(2) 0.059(11) Uiso 1 1 d . . . . .
C40 C 0.984(3) 0.691(2) 0.333(3) 0.15(3) Uiso 1 1 d G . . . .
C39 C 1.061(2) 0.675(3) 0.389(2) 0.080(14) Uiso 1 1 d G . . . .
C38 C 1.044(3) 0.564(3) 0.401(2) 0.094(17) Uiso 1 1 d G . . . .
C37 C 0.949(3) 0.469(2) 0.357(3) 0.090(16) Uiso 1 1 d G . . . .
C36 C 0.872(2) 0.485(2) 0.301(2) 0.103(18) Uiso 1 1 d G . . . .
C41 C 0.740(2) 0.731(2) 0.284(2) 0.060(12) Uiso 1 1 d . . . . .
C42 C 0.767(2) 0.854(2) 0.293(2) 0.066(12) Uiso 1 1 d G . . . .
C43 C 0.711(2) 0.9322(17) 0.343(2) 0.050(11) Uiso 1 1 d G . . . .
C44 C 0.629(2) 0.887(2) 0.384(2) 0.095(16) Uiso 1 1 d G . . . .
C45 C 0.603(2) 0.765(3) 0.376(2) 0.097(17) Uiso 1 1 d G . . . .
C46 C 0.658(2) 0.6865(18) 0.326(2) 0.080(14) Uiso 1 1 d G . . . .
C47 C 0.876(3) 0.673(2) 0.155(2) 0.061(12) Uiso 1 1 d . . . . .
C48 C 0.986(2) 0.6445(19) 0.137(3) 0.076(14) Uiso 1 1 d G . . . .
C49 C 1.024(2) 0.6541(19) 0.070(3) 0.059(12) Uiso 1 1 d G . . . .
C50 C 0.953(3) 0.692(2) 0.022(2) 0.11(2) Uiso 1 1 d G . . . .
C51 C 0.843(3) 0.7202(19) 0.040(3) 0.084(15) Uiso 1 1 d G . . . .
C52 C 0.8041(18) 0.7106(19) 0.106(3) 0.067(13) Uiso 1 1 d G . . . .
C53 C 0.694(3) 0.518(3) 0.154(3) 0.069(13) Uiso 1 1 d . . . . .
C58 C 0.747(2) 0.429(3) 0.110(3) 0.092(16) Uiso 1 1 d G . . . .
C57 C 0.678(3) 0.342(3) 0.045(3) 0.080(14) Uiso 1 1 d G . . . .
C56 C 0.557(3) 0.343(3) 0.024(3) 0.12(2) Uiso 1 1 d G . . . .
C55 C 0.505(2) 0.432(3) 0.068(3) 0.12(2) Uiso 1 1 d G . . . .
C54 C 0.573(3) 0.519(3) 0.133(3) 0.085(15) Uiso 1 1 d G . . . .
B1 B 0.804(4) 0.636(4) 0.237(4) 0.11(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.43(2) . ?
Dy1 C2 2.56(3) . ?
Dy1 C3 2.72(3) . ?
Dy1 C4 2.69(4) . ?
Dy1 C5 2.52(4) . ?
Dy1 C21 2.76(5) . ?
Dy1 C20 2.66(3) . ?
Dy1 C19 2.45(4) . ?
Dy1 C18 2.43(3) . ?
Dy1 C22 2.63(4) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.62(5) . ?
C2 C3 1.4200 . ?
C2 C10 1.51(13) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.53(11) . ?
C6 C7 1.36(7) . ?
C6 C8 1.44(7) . ?
C6 C9 1.57(12) . ?
C10 C11 1.39(12) . ?
C10 C12 1.50(6) . ?
C10 C13 1.52(6) . ?
C14 C15 1.57(8) . ?
C14 C16 1.48(12) . ?
C14 C17 1.53(5) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.44(8) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.36(12) . ?
C18 C22 1.4200 . ?
C18 C23 1.43(5) . ?
C23 C24 1.53(7) . ?
C23 C25 1.50(10) . ?
C23 C26 1.39(9) . ?
C27 C28 1.47(11) . ?
C27 C29 1.72(9) . ?
C27 C30 1.59(7) . ?
C31 C32 1.53(5) . ?
C31 C33 1.44(10) . ?
C31 C34 1.51(5) . ?
F1 C36 1.46(4) . ?
F2 C37 1.36(3) . ?
F3 C38 1.36(6) . ?
F4 C39 1.32(4) . ?
F5 C40 1.28(3) . ?
F6 C42 1.29(3) . ?
F7 C43 1.29(2) . ?
F8 C44 1.33(4) . ?
F9 C45 1.25(4) . ?
F10 C46 1.26(2) . ?
F11 C48 1.33(5) . ?
F12 C49 1.26(3) . ?
F13 C50 1.09(7) . ?
F14 C51 1.32(5) . ?
F15 C52 1.34(3) . ?
F16 C54 1.32(4) . ?
F17 C55 1.28(3) . ?
F18 C56 1.15(7) . ?
F19 C57 1.29(4) . ?
F20 C58 1.28(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.54(7) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.55(6) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.93(7) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.91(7) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 32.9(3) . . ?
C1 Dy1 C3 52.6(4) . . ?
C1 Dy1 C4 53.0(5) . . ?
C1 Dy1 C5 33.3(4) . . ?
C1 Dy1 C21 126.1(14) . . ?
C1 Dy1 C20 125.0(9) . . ?
C1 Dy1 C19 145.6(12) . . ?
C1 Dy1 C18 178.2(15) . . ?
C1 Dy1 C22 146.3(19) . . ?
C2 Dy1 C3 31.0(3) . . ?
C2 Dy1 C4 51.8(4) . . ?
C2 Dy1 C21 156.7(15) . . ?
C2 Dy1 C20 153.3(11) . . ?
C2 Dy1 C22 153.7(13) . . ?
C3 Dy1 C21 139.2(18) . . ?
C4 Dy1 C3 30.4(3) . . ?
C4 Dy1 C21 110.8(16) . . ?
C5 Dy1 C2 53.8(4) . . ?
C5 Dy1 C3 51.9(5) . . ?
C5 Dy1 C4 31.4(5) . . ?
C5 Dy1 C21 103.1(14) . . ?
C5 Dy1 C20 119.0(15) . . ?
C5 Dy1 C22 114.1(18) . . ?
C20 Dy1 C3 168(2) . . ?
C20 Dy1 C4 138.1(19) . . ?
C20 Dy1 C21 30.3(4) . . ?
C19 Dy1 C2 148.6(18) . . ?
C19 Dy1 C3 156.5(14) . . ?
C19 Dy1 C4 158.3(15) . . ?
C19 Dy1 C5 150.9(15) . . ?
C19 Dy1 C21 51.9(4) . . ?
C19 Dy1 C20 32.0(3) . . ?
C19 Dy1 C22 53.6(4) . . ?
C18 Dy1 C2 148.9(13) . . ?
C18 Dy1 C3 128.6(8) . . ?
C18 Dy1 C4 127.1(15) . . ?
C18 Dy1 C5 146(2) . . ?
C18 Dy1 C21 52.1(5) . . ?
C18 Dy1 C20 53.4(4) . . ?
C18 Dy1 C19 33.8(4) . . ?
C18 Dy1 C22 32.3(4) . . ?
C22 Dy1 C3 122.7(13) . . ?
C22 Dy1 C4 104.7(14) . . ?
C22 Dy1 C21 30.4(5) . . ?
C22 Dy1 C20 51.5(5) . . ?
C2 C1 Dy1 78.6(13) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 124(4) . . ?
C5 C1 Dy1 76.6(16) . . ?
C5 C1 C6 127(4) . . ?
C6 C1 Dy1 106.8(19) . . ?
C1 C2 Dy1 68.5(11) . . ?
C1 C2 C10 135(3) . . ?
C3 C2 Dy1 80.5(13) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C10 117(4) . . ?
C10 C2 Dy1 124(4) . . ?
C2 C3 Dy1 68.4(12) . . ?
C4 C3 Dy1 73.7(14) . . ?
C4 C3 C2 108.0 . . ?
C3 C4 Dy1 75.8(13) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C14 127(4) . . ?
C5 C4 Dy1 67.5(10) . . ?
C5 C4 C14 125(4) . . ?
C14 C4 Dy1 124(3) . . ?
C1 C5 Dy1 70.1(14) . . ?
C4 C5 Dy1 81.1(11) . . ?
C4 C5 C1 108.0 . . ?
C7 C6 C1 104(3) . . ?
C7 C6 C8 126(8) . . ?
C7 C6 C9 101(5) . . ?
C8 C6 C1 115(3) . . ?
C8 C6 C9 102(4) . . ?
C9 C6 C1 106(7) . . ?
C2 C10 C13 112(9) . . ?
C11 C10 C2 110(5) . . ?
C11 C10 C12 105(7) . . ?
C11 C10 C13 114(8) . . ?
C12 C10 C2 110(7) . . ?
C12 C10 C13 106(4) . . ?
C4 C14 C15 119(5) . . ?
C4 C14 C17 115(8) . . ?
C16 C14 C4 110(4) . . ?
C16 C14 C15 100(8) . . ?
C16 C14 C17 109(6) . . ?
C17 C14 C15 101(4) . . ?
C20 C21 Dy1 70.9(15) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C31 120(4) . . ?
C22 C21 Dy1 69.7(8) . . ?
C22 C21 C31 132(4) . . ?
C31 C21 Dy1 128(2) . . ?
C21 C20 Dy1 78.8(18) . . ?
C21 C20 C19 108.00(6) . . ?
C19 C20 Dy1 66.1(16) . . ?
C20 C19 Dy1 81.9(16) . . ?
C18 C19 Dy1 72.4(11) . . ?
C18 C19 C20 108.0 . . ?
C27 C19 Dy1 127(4) . . ?
C27 C19 C20 119(5) . . ?
C27 C19 C18 131(4) . . ?
C19 C18 Dy1 73.8(13) . . ?
C19 C18 C23 134(6) . . ?
C22 C18 Dy1 81(2) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 C23 117(6) . . ?
C23 C18 Dy1 105(2) . . ?
C21 C22 Dy1 79.8(10) . . ?
C18 C22 Dy1 66.3(18) . . ?
C18 C22 C21 108.0 . . ?
C18 C23 C24 107(3) . . ?
C18 C23 C25 116(4) . . ?
C25 C23 C24 105(7) . . ?
C26 C23 C18 121(8) . . ?
C26 C23 C24 112(4) . . ?
C26 C23 C25 95(4) . . ?
C19 C27 C28 109(5) . . ?
C19 C27 C29 129(6) . . ?
C19 C27 C30 125(7) . . ?
C28 C27 C29 87(6) . . ?
C28 C27 C30 108(8) . . ?
C30 C27 C29 91(5) . . ?
C21 C31 C32 117(5) . . ?
C21 C31 C33 109(4) . . ?
C21 C31 C34 110(6) . . ?
C33 C31 C32 112(7) . . ?
C33 C31 C34 102(5) . . ?
C34 C31 C32 106(3) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 112(3) . . ?
C36 C35 B1 127(3) . . ?
F5 C40 C35 122(3) . . ?
F5 C40 C39 118(3) . . ?
C35 C40 C39 120.0 . . ?
F4 C39 C40 121(3) . . ?
F4 C39 C38 119(3) . . ?
C38 C39 C40 120.0 . . ?
F3 C38 C39 124(3) . . ?
F3 C38 C37 116(3) . . ?
C39 C38 C37 120.0 . . ?
F2 C37 C38 117(3) . . ?
F2 C37 C36 123(3) . . ?
C38 C37 C36 120.0 . . ?
C35 C36 F1 121(3) . . ?
C37 C36 F1 119(3) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 126(2) . . ?
C46 C41 B1 114(2) . . ?
F6 C42 C41 123(2) . . ?
F6 C42 C43 117(2) . . ?
C43 C42 C41 120.0 . . ?
F7 C43 C42 121(2) . . ?
F7 C43 C44 119(2) . . ?
C42 C43 C44 120.0 . . ?
F8 C44 C43 123(2) . . ?
F8 C44 C45 117(2) . . ?
C45 C44 C43 120.0 . . ?
F9 C45 C44 119(2) . . ?
F9 C45 C46 121(2) . . ?
C44 C45 C46 120.0 . . ?
F10 C46 C41 126(3) . . ?
F10 C46 C45 114(3) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 122(3) . . ?
C52 C47 B1 117(3) . . ?
F11 C48 C47 116(3) . . ?
F11 C48 C49 124(3) . . ?
C49 C48 C47 120.0 . . ?
F12 C49 C48 107(4) . . ?
F12 C49 C50 133(4) . . ?
C48 C49 C50 120.0 . . ?
F13 C50 C49 113(4) . . ?
F13 C50 C51 127(4) . . ?
C51 C50 C49 120.0 . . ?
F14 C51 C50 118(3) . . ?
F14 C51 C52 122(3) . . ?
C50 C51 C52 120.0 . . ?
F15 C52 C47 119(4) . . ?
F15 C52 C51 121(4) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 115(3) . . ?
C54 C53 B1 125(3) . . ?
F20 C58 C53 128(3) . . ?
F20 C58 C57 112(3) . . ?
C57 C58 C53 120.0 . . ?
F19 C57 C58 120(4) . . ?
F19 C57 C56 120(4) . . ?
C58 C57 C56 120.0 . . ?
F18 C56 C57 125(4) . . ?
F18 C56 C55 115(4) . . ?
C57 C56 C55 120.0 . . ?
F17 C55 C56 126(4) . . ?
F17 C55 C54 114(4) . . ?
C54 C55 C56 120.0 . . ?
F16 C54 C53 124(3) . . ?
F16 C54 C55 116(3) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C41 111(3) . . ?
C35 B1 C47 114(3) . . ?
C35 B1 C53 120(3) . . ?
C41 B1 C47 117(3) . . ?
C41 B1 C53 112(3) . . ?
C53 B1 C47 80(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15A F9 0.96 1.71 2.54(9) 142.0 . yes
C16 H16C F9 0.96 2.00 2.78(8) 137.0 . yes
C25 H25B F11 0.96 2.18 2.84(5) 124.7 2_766 yes

_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 2.261
_oxdiff_exptl_absorpt_empirical_full_min 0.632

# start Validation Reply Form
_vrf_THETM01_dy60_hp6            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_RINTA01_dy60_hp6            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT029_dy60_hp6            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.379 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp6            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         34 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT020_dy60_hp6            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.209 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT084_dy60_hp6            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp6            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.68 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT241_dy60_hp6            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Dy1 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT242_dy60_hp6            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C35 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp6            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.07707 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT412_dy60_hp6            
;
PROBLEM: Short Intra XH3 .. XHn     H3       ..H12C     .       1.77 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT413_dy60_hp6            
;
PROBLEM: Short Inter XH3 .. XHn     H15B     ..H15B     .       1.95 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp6            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       1820 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy60_hp7
_database_code_depnum_ccdc_archive 'CCDC 2046713'
loop_
_audit_author_name
_audit_author_address
'Andreas M. Thiel'
;Aarhus University, Department of Chemistry
Denmark
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Dy, B C24 F20'
_chemical_formula_sum            'C58 H58 B Dy F20'
_chemical_formula_weight         1308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H58BDyF20
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.287(3)
_cell_length_b                   11.804(4)
_cell_length_c                   18.747(14)
_cell_angle_alpha                107.27(5)
_cell_angle_beta                 95.31(4)
_cell_angle_gamma                100.58(3)
_cell_volume                     2316(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    775
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7480
_cell_measurement_theta_min      2.0270
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_pressure         3520000
_diffrn_reflns_av_R_equivalents  0.2422
_diffrn_reflns_av_unetI/netI     0.1896
_diffrn_reflns_Laue_measured_fraction_full 0.379
_diffrn_reflns_Laue_measured_fraction_max 0.379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12789
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.379
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         1.842
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.379
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   9.00   1.00   30.00    --   12.55  81.00 151.00   40
  2  ω     13.00  56.00   1.00   30.00    --   12.55 -77.00-150.00   43
  3  ω    -13.00  34.00   1.00   30.00    --   12.55 -38.00-150.00   47
  4  ω    -32.00  25.00   1.00   30.00    --   12.55  39.00 -12.00   57
  5  ω     72.00 108.00   1.00   30.00    --   12.55 178.00  90.00   36
  6  ω    -28.00  20.00   1.00   30.00    --   12.55  53.00 162.00   48
  7  ω     58.00 109.00   1.00   30.00    --   12.55-178.00 -90.00   51
  8  ω    -35.00 -12.00   1.00   30.00    --  -13.41  77.00 -30.00   23
  9  ω      2.00  37.00   1.00   30.00    --  -13.41 -99.00-150.00   35
 10  ω     -8.00  31.00   1.00   30.00    --  -13.41 -81.00  29.00   39
 11  ω    -42.00  33.00   1.00   30.00    --  -13.41  13.00  -3.00   75
 12  ω     12.00  35.00   1.00   30.00    --   12.55 -77.00  60.00   23
 13  ω     12.00  35.00   1.00   30.00    --   12.55 -77.00  30.00   23
 14  ω     34.00  61.00   1.00   30.00    --   12.55 -99.00  60.00   27
 15  ω     34.00  61.00   1.00   30.00    --   12.55 -99.00  30.00   27
 16  ω    -14.00  33.00   1.00   30.00    --  -13.41 -38.00-180.00   47
 17  ω    -35.00 -12.00   1.00   30.00    --  -13.41  77.00 120.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150647000
_diffrn_orient_matrix_UB_12      -0.0165615000
_diffrn_orient_matrix_UB_13      -0.0398604000
_diffrn_orient_matrix_UB_21      -0.0300776000
_diffrn_orient_matrix_UB_22      -0.0591172000
_diffrn_orient_matrix_UB_23      -0.0014318000
_diffrn_orient_matrix_UB_31      -0.0553001000
_diffrn_orient_matrix_UB_32      0.0198973000
_diffrn_orient_matrix_UB_33      0.0042861000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                886
_reflns_number_total             1834
_reflns_odcompleteness_completeness 38.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.2501
_refine_ls_R_factor_gt           0.1524
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3403
_refine_ls_wR_factor_ref         0.3967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C19
 1.55 with sigma of 0.1
 C7-C6 \\sim C8-C6 \\sim C9-C6
 with sigma of 0.02
 C13-C10 \\sim C11-C10 \\sim C12-C10
 with sigma of 0.02
 C17-C14 \\sim C15-C14 \\sim C16-C14
 with sigma of 0.02
 C26-C23 \\sim C25-C23 \\sim C24-C23
 with sigma of 0.02
 C33-C31 \\sim C34-C31 \\sim C32-C31
 with sigma of 0.02
 C30-C27 \\sim C29-C27 \\sim C28-C27
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C8-C9
 with sigma of 0.02
 C13-C11 \\sim C13-C12 \\sim C11-C12
 with sigma of 0.02
 C17-C15 \\sim C17-C16 \\sim C16-C15
 with sigma of 0.02
 C26-C25 \\sim C25-C24 \\sim C25-C24
 with sigma of 0.02
 C33-C34 \\sim C33-C32 \\sim C34-C32
 with sigma of 0.02
 C30-C29 \\sim C30-C28 \\sim C29-C28
 with sigma of 0.02
 C7-C1 \\sim C8-C1 \\sim C9-C1
 with sigma of 0.02
 C13-C2 \\sim C11-C2 \\sim C12-C2
 with sigma of 0.02
 C17-C4 \\sim C15-C4 \\sim C16-C4
 with sigma of 0.02
 C26-C18 \\sim C25-C18 \\sim C24-C18
 with sigma of 0.02
 C33-C21 \\sim C34-C21 \\sim C32-C21
 with sigma of 0.02
 C30-C19 \\sim C29-C19 \\sim C28-C19
 with sigma of 0.02
3. Restrained planarity
 C54, C55, C56, C57, C58, F16, F17, F18, F19, F20, B1, C53
 with sigma of 0.1
 C47, C52, C51, C50, C49, C48, F15, F14, F13, F12, F11, B1
 with sigma of 0.1
 C35, C36, C37, C38, C39, C40, F1, F2, F3, F4, F5, B1
 with sigma of 0.1
 C41, C46, C45, C44, C43, C42, F10, F9, F8, F7, F6, B1
 with sigma of 0.1
4.a Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22)
4.c Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C21(C20,C19,C18,C22)
4.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52),
 C53(C58,C57,C56,C55,C54)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.6917(3) 0.8445(3) 0.7228(4) 0.145(6) Uani 1 1 d . . . . .
C1 C 0.570(2) 0.995(3) 0.720(3) 0.053(12) Uiso 1 1 d D . . . .
C2 C 0.509(4) 0.931(4) 0.764(3) 0.18(4) Uiso 1 1 d DG . . . .
C3 C 0.451(3) 0.813(3) 0.715(4) 0.13(2) Uiso 1 1 d G . . . .
H3 H 0.404279 0.751747 0.729521 0.153 Uiso 1 1 calc R . . . .
C4 C 0.475(3) 0.804(3) 0.641(3) 0.071(14) Uiso 1 1 d DG . . . .
C5 C 0.549(3) 0.917(4) 0.644(3) 0.13(2) Uiso 1 1 d G . . . .
H5 H 0.578751 0.935688 0.603266 0.151 Uiso 1 1 calc R . . . .
C6 C 0.661(4) 1.124(5) 0.752(3) 0.12(2) Uiso 1 1 d D . . . .
C7 C 0.775(3) 1.101(4) 0.794(3) 0.12(2) Uiso 1 1 d D . . . .
H7A H 0.812402 1.047814 0.758593 0.178 Uiso 1 1 calc R . . . .
H7B H 0.832358 1.177107 0.818787 0.178 Uiso 1 1 calc R . . . .
H7C H 0.750473 1.064323 0.831390 0.178 Uiso 1 1 calc R . . . .
C8 C 0.595(4) 1.210(4) 0.805(3) 0.12(2) Uiso 1 1 d D . . . .
H8A H 0.520992 1.213977 0.777372 0.180 Uiso 1 1 calc GR . . . .
H8B H 0.646916 1.289335 0.826029 0.180 Uiso 1 1 calc GR . . . .
H8C H 0.575236 1.178305 0.845596 0.180 Uiso 1 1 calc GR . . . .
C9 C 0.689(4) 1.163(4) 0.682(4) 0.101(18) Uiso 1 1 d D . . . .
H9A H 0.689216 1.092713 0.640401 0.151 Uiso 1 1 calc GR . . . .
H9B H 0.767039 1.218474 0.694021 0.151 Uiso 1 1 calc GR . . . .
H9C H 0.627052 1.202820 0.668734 0.151 Uiso 1 1 calc GR . . . .
C10 C 0.477(3) 0.950(3) 0.841(5) 0.089(17) Uiso 1 1 d D . . . .
C11 C 0.592(4) 1.006(3) 0.907(4) 0.082(15) Uiso 1 1 d D . . . .
H11A H 0.616198 0.942226 0.923027 0.124 Uiso 1 1 calc GR . . . .
H11B H 0.570659 1.063550 0.949650 0.124 Uiso 1 1 calc GR . . . .
H11C H 0.658671 1.046745 0.889198 0.124 Uiso 1 1 calc GR . . . .
C12 C 0.410(4) 0.826(4) 0.854(5) 0.100(18) Uiso 1 1 d D . . . .
H12A H 0.334347 0.836078 0.871342 0.150 Uiso 1 1 calc GR . . . .
H12B H 0.461713 0.807837 0.890441 0.150 Uiso 1 1 calc GR . . . .
H12C H 0.394513 0.760649 0.806661 0.150 Uiso 1 1 calc GR . . . .
C13 C 0.385(4) 1.040(4) 0.862(5) 0.15(3) Uiso 1 1 d D . . . .
H13A H 0.367819 1.048167 0.911842 0.220 Uiso 1 1 calc R . . . .
H13B H 0.422955 1.118321 0.859175 0.220 Uiso 1 1 calc R . . . .
H13C H 0.310982 1.007554 0.826222 0.220 Uiso 1 1 calc R . . . .
C14 C 0.419(3) 0.699(5) 0.564(4) 0.096(18) Uiso 1 1 d D . . . .
C15 C 0.517(4) 0.637(3) 0.519(4) 0.087(16) Uiso 1 1 d D . . . .
H15A H 0.475620 0.574851 0.473249 0.130 Uiso 1 1 calc R . . . .
H15B H 0.573305 0.697704 0.506904 0.130 Uiso 1 1 calc R . . . .
H15C H 0.561046 0.601780 0.549941 0.130 Uiso 1 1 calc R . . . .
C16 C 0.345(3) 0.743(4) 0.504(3) 0.082(15) Uiso 1 1 d D . . . .
H16A H 0.299373 0.799440 0.529510 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.290639 0.674208 0.467266 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.401788 0.782731 0.478717 0.123 Uiso 1 1 calc GR . . . .
C17 C 0.324(4) 0.587(4) 0.573(5) 0.15(3) Uiso 1 1 d D . . . .
H17A H 0.294027 0.527154 0.523795 0.222 Uiso 1 1 calc R . . . .
H17B H 0.363966 0.550396 0.604831 0.222 Uiso 1 1 calc R . . . .
H17C H 0.256901 0.614880 0.594640 0.222 Uiso 1 1 calc R . . . .
C21 C 0.861(3) 0.798(4) 0.631(3) 0.11(2) Uiso 1 1 d D . . . .
C20 C 0.919(2) 0.874(2) 0.705(3) 0.080(16) Uiso 1 1 d G . . . .
H20 H 0.964372 0.953141 0.716863 0.096 Uiso 1 1 calc R . . . .
C19 C 0.895(3) 0.808(3) 0.756(3) 0.091(18) Uiso 1 1 d DG . . . .
C18 C 0.822(3) 0.691(3) 0.714(3) 0.10(2) Uiso 1 1 d DG . . . .
C22 C 0.801(3) 0.685(3) 0.637(3) 0.088(18) Uiso 1 1 d G . . . .
H22 H 0.756382 0.617966 0.597363 0.105 Uiso 1 1 calc R . . . .
C23 C 0.745(2) 0.599(2) 0.746(3) 0.037(10) Uiso 1 1 d D . . . .
C24 C 0.651(5) 0.661(5) 0.784(4) 0.087(16) Uiso 1 1 d D . . . .
H24A H 0.690830 0.740738 0.817553 0.131 Uiso 1 1 calc GR . . . .
H24B H 0.612664 0.613909 0.813337 0.131 Uiso 1 1 calc GR . . . .
H24C H 0.590852 0.666965 0.747079 0.131 Uiso 1 1 calc GR . . . .
C25 C 0.831(4) 0.573(4) 0.803(3) 0.077(14) Uiso 1 1 d D . . . .
H25A H 0.911623 0.584317 0.789967 0.116 Uiso 1 1 calc GR . . . .
H25B H 0.803945 0.490389 0.801843 0.116 Uiso 1 1 calc GR . . . .
H25C H 0.831258 0.627337 0.852265 0.116 Uiso 1 1 calc GR . . . .
C26 C 0.693(3) 0.484(3) 0.680(4) 0.078(15) Uiso 1 1 d D . . . .
H26A H 0.649938 0.504181 0.640029 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.638330 0.427850 0.695684 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.758578 0.448222 0.661038 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.961(3) 0.865(3) 0.829(4) 0.061(13) Uiso 1 1 d D . . . .
C28 C 0.896(4) 0.886(4) 0.910(4) 0.084(15) Uiso 1 1 d D . . . .
H28A H 0.864967 0.958187 0.919607 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.956341 0.893012 0.951287 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.830457 0.816961 0.902884 0.126 Uiso 1 1 calc GR . . . .
C29 C 1.043(3) 1.011(3) 0.862(5) 0.091(17) Uiso 1 1 d D . . . .
H29A H 1.095003 1.025663 0.826299 0.137 Uiso 1 1 calc GR . . . .
H29B H 1.092432 1.024944 0.909630 0.137 Uiso 1 1 calc GR . . . .
H29C H 0.988605 1.065771 0.868613 0.137 Uiso 1 1 calc GR . . . .
C30 C 1.076(4) 0.816(5) 0.867(5) 0.17(3) Uiso 1 1 d D . . . .
H30A H 1.107152 0.869245 0.917815 0.258 Uiso 1 1 calc R . . . .
H30B H 1.046120 0.734845 0.868400 0.258 Uiso 1 1 calc R . . . .
H30C H 1.140530 0.815368 0.837110 0.258 Uiso 1 1 calc R . . . .
C31 C 0.884(2) 0.830(3) 0.565(4) 0.066(14) Uiso 1 1 d D . . . .
C32 C 0.815(4) 0.929(4) 0.553(5) 0.11(2) Uiso 1 1 d D . . . .
H32A H 0.834119 0.946714 0.507593 0.171 Uiso 1 1 calc R . . . .
H32B H 0.728530 0.898996 0.547286 0.171 Uiso 1 1 calc R . . . .
H32C H 0.840269 1.002118 0.595257 0.171 Uiso 1 1 calc R . . . .
C33 C 0.846(4) 0.718(4) 0.489(4) 0.12(2) Uiso 1 1 d D . . . .
H33A H 0.863653 0.744600 0.447235 0.185 Uiso 1 1 calc R . . . .
H33B H 0.890955 0.657009 0.492121 0.185 Uiso 1 1 calc R . . . .
H33C H 0.760186 0.683321 0.482961 0.185 Uiso 1 1 calc R . . . .
C34 C 1.024(3) 0.885(4) 0.567(6) 0.102(18) Uiso 1 1 d D . . . .
H34A H 1.058336 0.940219 0.616648 0.153 Uiso 1 1 calc GR . . . .
H34B H 1.031821 0.927370 0.530704 0.153 Uiso 1 1 calc GR . . . .
H34C H 1.067231 0.820209 0.554877 0.153 Uiso 1 1 calc GR . . . .
F1 F 0.776(2) 0.386(2) 0.257(3) 0.084(8) Uiso 1 1 d . . . . .
F2 F 0.935(2) 0.361(2) 0.372(3) 0.081(8) Uiso 1 1 d . . . . .
F3 F 1.110(3) 0.542(3) 0.453(4) 0.116(10) Uiso 1 1 d . . . . .
F4 F 1.158(3) 0.763(3) 0.434(4) 0.145(13) Uiso 1 1 d . . . . .
F5 F 1.005(2) 0.792(2) 0.317(3) 0.078(7) Uiso 1 1 d . . . . .
F6 F 0.843(2) 0.905(2) 0.260(3) 0.093(8) Uiso 1 1 d . . . . .
F7 F 0.733(2) 1.051(2) 0.359(3) 0.091(8) Uiso 1 1 d . . . . .
F8 F 0.581(2) 0.963(2) 0.441(3) 0.093(9) Uiso 1 1 d . . . . .
F9 F 0.523(3) 0.722(3) 0.412(3) 0.105(9) Uiso 1 1 d . . . . .
F10 F 0.621(2) 0.576(2) 0.316(3) 0.087(8) Uiso 1 1 d . . . . .
F11 F 1.054(3) 0.616(3) 0.191(4) 0.123(11) Uiso 1 1 d . . . . .
F12 F 1.124(3) 0.615(2) 0.065(4) 0.103(9) Uiso 1 1 d . . . . .
F13 F 0.991(4) 0.689(3) -0.020(5) 0.18(2) Uiso 1 1 d . . . . .
F14 F 0.777(2) 0.755(2) 0.003(3) 0.096(9) Uiso 1 1 d . . . . .
F15 F 0.697(2) 0.743(2) 0.120(4) 0.098(9) Uiso 1 1 d . . . . .
F16 F 0.520(2) 0.597(3) 0.172(3) 0.096(9) Uiso 1 1 d . . . . .
F17 F 0.396(3) 0.445(3) 0.054(4) 0.143(13) Uiso 1 1 d . . . . .
F18 F 0.504(4) 0.283(4) -0.018(4) 0.153(14) Uiso 1 1 d . . . . .
F19 F 0.727(3) 0.255(3) 0.006(4) 0.105(10) Uiso 1 1 d . . . . .
F20 F 0.858(3) 0.421(3) 0.120(3) 0.102(9) Uiso 1 1 d . . . . .
C35 C 0.883(3) 0.593(3) 0.288(2) 0.084(16) Uiso 1 1 d . . . . .
C40 C 0.979(3) 0.687(2) 0.331(3) 0.11(2) Uiso 1 1 d G . . . .
C39 C 1.058(3) 0.670(3) 0.387(3) 0.073(14) Uiso 1 1 d G . . . .
C38 C 1.041(3) 0.557(3) 0.399(2) 0.084(16) Uiso 1 1 d G . . . .
C37 C 0.945(3) 0.463(2) 0.355(3) 0.097(18) Uiso 1 1 d G . . . .
C36 C 0.866(3) 0.481(3) 0.300(3) 0.098(18) Uiso 1 1 d G . . . .
C41 C 0.737(2) 0.737(2) 0.288(2) 0.067(13) Uiso 1 1 d . . . . .
C42 C 0.764(2) 0.862(3) 0.301(2) 0.072(14) Uiso 1 1 d G . . . .
C43 C 0.709(2) 0.938(2) 0.352(3) 0.085(16) Uiso 1 1 d G . . . .
C44 C 0.625(2) 0.889(3) 0.391(2) 0.080(15) Uiso 1 1 d G . . . .
C45 C 0.597(2) 0.764(3) 0.378(2) 0.101(18) Uiso 1 1 d G . . . .
C46 C 0.653(3) 0.689(2) 0.327(3) 0.098(18) Uiso 1 1 d G . . . .
C47 C 0.873(4) 0.672(2) 0.155(3) 0.077(15) Uiso 1 1 d . . . . .
C48 C 0.984(3) 0.643(2) 0.141(3) 0.15(3) Uiso 1 1 d G . . . .
C49 C 1.029(3) 0.651(2) 0.076(3) 0.076(15) Uiso 1 1 d G . . . .
C50 C 0.963(4) 0.688(3) 0.024(3) 0.11(2) Uiso 1 1 d G . . . .
C51 C 0.851(4) 0.718(2) 0.038(3) 0.14(2) Uiso 1 1 d G . . . .
C52 C 0.806(2) 0.710(2) 0.103(4) 0.095(18) Uiso 1 1 d G . . . .
C53 C 0.704(4) 0.514(3) 0.151(3) 0.099(18) Uiso 1 1 d . . . . .
C58 C 0.751(2) 0.422(4) 0.106(3) 0.104(19) Uiso 1 1 d G . . . .
C57 C 0.677(4) 0.336(3) 0.042(3) 0.080(15) Uiso 1 1 d G . . . .
C56 C 0.557(4) 0.342(3) 0.024(3) 0.15(3) Uiso 1 1 d G . . . .
C55 C 0.510(2) 0.434(4) 0.070(3) 0.063(13) Uiso 1 1 d G . . . .
C54 C 0.584(4) 0.520(3) 0.134(3) 0.102(19) Uiso 1 1 d G . . . .
B1 B 0.802(6) 0.640(5) 0.236(4) 0.16(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.45(3) . ?
Dy1 C2 2.54(4) . ?
Dy1 C3 2.66(3) . ?
Dy1 C4 2.64(4) . ?
Dy1 C5 2.51(4) . ?
Dy1 C21 2.71(4) . ?
Dy1 C20 2.59(3) . ?
Dy1 C19 2.46(3) . ?
Dy1 C18 2.51(3) . ?
Dy1 C22 2.66(3) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.58(6) . ?
C2 C3 1.4200 . ?
C2 C10 1.49(9) . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C14 1.58(8) . ?
C6 C7 1.56(3) . ?
C6 C8 1.54(3) . ?
C6 C9 1.55(3) . ?
C10 C11 1.61(5) . ?
C10 C12 1.60(5) . ?
C10 C13 1.61(5) . ?
C14 C15 1.61(4) . ?
C14 C16 1.61(5) . ?
C14 C17 1.61(4) . ?
C21 C20 1.4200 . ?
C21 C22 1.4200 . ?
C21 C31 1.43(7) . ?
C20 C19 1.4200 . ?
C19 C18 1.4200 . ?
C19 C27 1.40(7) . ?
C18 C22 1.4200 . ?
C18 C23 1.56(4) . ?
C23 C24 1.51(3) . ?
C23 C25 1.51(3) . ?
C23 C26 1.51(3) . ?
C27 C28 1.71(6) . ?
C27 C29 1.70(6) . ?
C27 C30 1.70(6) . ?
C31 C32 1.59(4) . ?
C31 C33 1.58(4) . ?
C31 C34 1.59(4) . ?
F1 C36 1.35(5) . ?
F2 C37 1.32(3) . ?
F3 C38 1.31(6) . ?
F4 C39 1.43(6) . ?
F5 C40 1.33(3) . ?
F6 C42 1.34(4) . ?
F7 C43 1.28(3) . ?
F8 C44 1.29(4) . ?
F9 C45 1.21(4) . ?
F10 C46 1.26(3) . ?
F11 C48 1.32(6) . ?
F12 C49 1.24(3) . ?
F13 C50 0.92(9) . ?
F14 C51 1.25(5) . ?
F15 C52 1.39(3) . ?
F16 C54 1.34(4) . ?
F17 C55 1.32(4) . ?
F18 C56 0.94(8) . ?
F19 C57 1.26(4) . ?
F20 C58 1.22(4) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 B1 1.57(7) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.61(7) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.89(7) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C53 B1 1.90(7) . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 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 C2 33.0(4) . . ?
C1 Dy1 C3 53.3(4) . . ?
C1 Dy1 C4 53.5(5) . . ?
C1 Dy1 C5 33.3(4) . . ?
C1 Dy1 C21 122.7(13) . . ?
C1 Dy1 C20 123.2(9) . . ?
C1 Dy1 C19 146.6(11) . . ?
C1 Dy1 C18 174.6(16) . . ?
C1 Dy1 C22 143.3(17) . . ?
C2 Dy1 C3 31.6(4) . . ?
C2 Dy1 C4 52.6(4) . . ?
C2 Dy1 C21 154.2(13) . . ?
C2 Dy1 C20 150.8(12) . . ?
C2 Dy1 C22 154.8(13) . . ?
C3 Dy1 C21 139.9(17) . . ?
C3 Dy1 C22 123.7(13) . . ?
C4 Dy1 C3 31.1(3) . . ?
C4 Dy1 C21 110.2(15) . . ?
C4 Dy1 C22 103.7(12) . . ?
C5 Dy1 C2 54.1(4) . . ?
C5 Dy1 C3 52.7(4) . . ?
C5 Dy1 C4 31.9(5) . . ?
C5 Dy1 C21 100.8(12) . . ?
C5 Dy1 C20 118.3(13) . . ?
C5 Dy1 C18 142.6(16) . . ?
C5 Dy1 C22 111.6(14) . . ?
C20 Dy1 C3 169.6(18) . . ?
C20 Dy1 C4 138.5(17) . . ?
C20 Dy1 C21 31.0(4) . . ?
C20 Dy1 C22 51.8(4) . . ?
C19 Dy1 C2 149.4(15) . . ?
C19 Dy1 C3 155.7(13) . . ?
C19 Dy1 C4 156.5(12) . . ?
C19 Dy1 C5 150.6(13) . . ?
C19 Dy1 C21 52.5(4) . . ?
C19 Dy1 C20 32.5(3) . . ?
C19 Dy1 C18 33.1(3) . . ?
C19 Dy1 C22 53.1(3) . . ?
C18 Dy1 C2 151.8(12) . . ?
C18 Dy1 C3 129.1(9) . . ?
C18 Dy1 C4 125.3(12) . . ?
C18 Dy1 C21 52.0(4) . . ?
C18 Dy1 C20 53.5(3) . . ?
C18 Dy1 C22 31.7(3) . . ?
C22 Dy1 C21 30.6(4) . . ?
C2 C1 Dy1 77.3(15) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 125(3) . . ?
C5 C1 Dy1 75.8(18) . . ?
C5 C1 C6 126(3) . . ?
C6 C1 Dy1 106.7(14) . . ?
C1 C2 Dy1 69.8(13) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C10 141(3) . . ?
C3 C2 Dy1 78.8(12) . . ?
C3 C2 C10 110(3) . . ?
C10 C2 Dy1 123(2) . . ?
C2 C3 Dy1 69.7(13) . . ?
C2 C3 C4 108.0 . . ?
C4 C3 Dy1 73.7(17) . . ?
C3 C4 Dy1 75.3(16) . . ?
C3 C4 C14 129(3) . . ?
C5 C4 Dy1 69.0(11) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C14 122(3) . . ?
C14 C4 Dy1 127.8(17) . . ?
C1 C5 Dy1 71.0(16) . . ?
C4 C5 Dy1 79.1(11) . . ?
C4 C5 C1 108.0 . . ?
C7 C6 C1 104(2) . . ?
C8 C6 C1 107(3) . . ?
C8 C6 C7 113(2) . . ?
C8 C6 C9 113(2) . . ?
C9 C6 C1 106(3) . . ?
C9 C6 C7 113(2) . . ?
C2 C10 C11 114(3) . . ?
C2 C10 C12 113(4) . . ?
C2 C10 C13 113(4) . . ?
C11 C10 C13 105(4) . . ?
C12 C10 C11 105(4) . . ?
C12 C10 C13 105(4) . . ?
C4 C14 C15 115(3) . . ?
C4 C14 C16 114(3) . . ?
C4 C14 C17 115(3) . . ?
C15 C14 C16 104(4) . . ?
C17 C14 C15 104(3) . . ?
C17 C14 C16 105(4) . . ?
C20 C21 Dy1 69.8(13) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C31 122(3) . . ?
C22 C21 Dy1 72.9(9) . . ?
C22 C21 C31 129(3) . . ?
C31 C21 Dy1 131.4(18) . . ?
C21 C20 Dy1 79.2(15) . . ?
C19 C20 Dy1 68.8(14) . . ?
C19 C20 C21 108.0 . . ?
C20 C19 Dy1 78.7(14) . . ?
C20 C19 C18 108.0 . . ?
C18 C19 Dy1 75.3(11) . . ?
C27 C19 Dy1 121.0(19) . . ?
C27 C19 C20 115(3) . . ?
C27 C19 C18 136(3) . . ?
C19 C18 Dy1 71.6(12) . . ?
C19 C18 C23 127(2) . . ?
C22 C18 Dy1 80.1(16) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 C23 122(3) . . ?
C23 C18 Dy1 101.4(13) . . ?
C21 C22 Dy1 76.5(10) . . ?
C18 C22 Dy1 68.2(15) . . ?
C18 C22 C21 108.0 . . ?
C24 C23 C18 106.8(18) . . ?
C25 C23 C18 107.3(18) . . ?
C25 C23 C24 110(2) . . ?
C25 C23 C26 110(2) . . ?
C26 C23 C18 106.9(18) . . ?
C26 C23 C24 115(4) . . ?
C19 C27 C28 124(3) . . ?
C19 C27 C29 125(3) . . ?
C19 C27 C30 125(3) . . ?
C29 C27 C28 91(4) . . ?
C30 C27 C28 92(4) . . ?
C30 C27 C29 91(4) . . ?
C21 C31 C32 113(3) . . ?
C21 C31 C33 113(3) . . ?
C21 C31 C34 113(3) . . ?
C32 C31 C34 105(3) . . ?
C33 C31 C32 106(3) . . ?
C33 C31 C34 105(3) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 B1 110(3) . . ?
C36 C35 B1 130(3) . . ?
F5 C40 C35 121(4) . . ?
F5 C40 C39 119(3) . . ?
C39 C40 C35 120.0 . . ?
C40 C39 F4 123(3) . . ?
C40 C39 C38 120.0 . . ?
C38 C39 F4 117(3) . . ?
F3 C38 C39 120(3) . . ?
F3 C38 C37 119(3) . . ?
C37 C38 C39 120.0 . . ?
F2 C37 C38 115(4) . . ?
F2 C37 C36 125(4) . . ?
C38 C37 C36 120.0 . . ?
F1 C36 C35 121(3) . . ?
F1 C36 C37 119(3) . . ?
C37 C36 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 126(3) . . ?
C46 C41 B1 114(3) . . ?
F6 C42 C41 118(2) . . ?
F6 C42 C43 122(2) . . ?
C43 C42 C41 120.0 . . ?
F7 C43 C42 118(3) . . ?
F7 C43 C44 122(3) . . ?
C42 C43 C44 120.0 . . ?
F8 C44 C43 118(3) . . ?
F8 C44 C45 122(3) . . ?
C45 C44 C43 120.0 . . ?
F9 C45 C44 120(3) . . ?
F9 C45 C46 120(3) . . ?
C44 C45 C46 120.0 . . ?
F10 C46 C41 123(3) . . ?
F10 C46 C45 117(3) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 120(4) . . ?
C52 C47 B1 120(4) . . ?
F11 C48 C47 122(4) . . ?
F11 C48 C49 118(4) . . ?
C47 C48 C49 120.0 . . ?
F12 C49 C48 116(5) . . ?
F12 C49 C50 124(5) . . ?
C48 C49 C50 120.0 . . ?
F13 C50 C49 119(6) . . ?
F13 C50 C51 121(6) . . ?
C51 C50 C49 120.0 . . ?
F14 C51 C50 133(5) . . ?
F14 C51 C52 107(5) . . ?
C52 C51 C50 120.0 . . ?
C47 C52 F15 119(5) . . ?
C51 C52 F15 121(4) . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 B1 122(3) . . ?
C54 C53 B1 117(3) . . ?
F20 C58 C53 119(4) . . ?
F20 C58 C57 120(4) . . ?
C53 C58 C57 120.0 . . ?
F19 C57 C58 115(4) . . ?
F19 C57 C56 125(4) . . ?
C56 C57 C58 120.0 . . ?
F18 C56 C57 121(5) . . ?
F18 C56 C55 119(5) . . ?
C55 C56 C57 120.0 . . ?
F17 C55 C56 122(4) . . ?
F17 C55 C54 118(4) . . ?
C56 C55 C54 120.0 . . ?
F16 C54 C53 129(4) . . ?
F16 C54 C55 111(4) . . ?
C55 C54 C53 120.0 . . ?
C35 B1 C41 109(3) . . ?
C35 B1 C47 115(4) . . ?
C35 B1 C53 113(3) . . ?
C41 B1 C47 120(3) . . ?
C41 B1 C53 118(3) . . ?
C47 B1 C53 78(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.630
_oxdiff_exptl_absorpt_empirical_full_min 0.642

# start Validation Reply Form
_vrf_THETM01_dy60_hp8_38deg      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_RINTA01_dy60_hp8_38deg      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT029_dy60_hp7            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.379 Why?  
RESPONSE: Due to the shape of the diamond anvil cell, it is impossible to cover
 the full reciprocal space in this crystal system.
The completeness depends both on crystal system and on the exact orientation of
 the crystal within the cell.
;
_vrf_PLAT201_dy60_hp7            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT412_dy60_hp7            
;
PROBLEM: Short Intra XH3 .. XHn     H3       ..H12C     .       1.43 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT020_dy60_hp7            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.242 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT084_dy60_hp7            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT088_dy60_hp7            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.77 Note  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT241_dy60_hp7            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C48 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT242_dy60_hp7            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C47 Check 
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT342_dy60_hp7            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.06655 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT413_dy60_hp7            
;
PROBLEM: Short Inter XH3 .. XHn     H15A     ..H15C     .       1.95 Ang.  
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
_vrf_PLAT911_dy60_hp7            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       1818 Report
RESPONSE: : A SC-XRD DAC-experiment carries with it several problems that makes
 the final model lower quality than if coming from an ambient pressure structure
 determination.
These include a) that the experiment is carried out at room-temperature,
b) parasiting scattering from both the gasket and the diamonds,
c) variable intensity on the crystal due to the strong diamond reflections
and d) that not all reciprocal lattice points can be accessed due to the
restrictions of the cell.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
