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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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. 
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data_cg045sc
_database_code_depnum_ccdc_archive 'CCDC 1865386'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H70 Dy1, B C24 F20'
_chemical_formula_sum            'C64 H70 B Dy F20'
_chemical_formula_weight         1392.51
_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 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Dy Dy -0.1270 4.6210
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2173(4)
_cell_length_b                   22.8792(6)
_cell_length_c                   16.8807(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.6050(10)
_cell_angle_gamma                90
_cell_volume                     5876.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1382
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.027
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1076 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.9211. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47155
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        21.594
_diffrn_reflns_theta_max         21.594
_diffrn_reflns_theta_min         0.913
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5565
_reflns_number_total             6341
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     693
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+28.9381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 Refined as a 2-component twin.
;
_vrf_REFNR01_cg045sc             
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: The data were cut at 0.99 Angstroms as R(Int) > 30%, as experience has
shown that above this the data adds more noise than useful data.
;
_vrf_THETM01_cg045sc             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data were cut at 0.99 Angstroms as R(Int) > 30%, as experience has 
shown that above this the data adds more noise than useful data.
;
_vrf_PLAT088_cg045sc             
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.84 Note  
RESPONSE: The data were cut at 0.99 Angstroms as R(Int) > 30%, as experience has 
shown that above this the data adds more noise than useful data.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9918(6)
 0.0082(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C7-C6 = C8-C6 = C7A-C6A = C8A-C6A = C9-C11 = C9A-C11A = C9A-C10A = C9-C10 =
 C13-C12 = C13A-C12A = C14A-C12A = C14-C12 = C16-C15 = C17-C15 = C16A-C15A =
 C17A-C15A = C19-C18 = C20-C18 = C19A-C18A = C20A-C18A
 1.54 with sigma of 0.02
 C30-C29 = C30A-C29A = C31-C29 = C31A-C29A = C33A-C32A = C34A-C32A = C34-C32 =
 C33-C32 = C27-C26 = C27A-C26A = C28-C26 = C28A-C26A = C39-C38A = C40A-C38A =
 C40-C38 = C37A-C35A = C35A-C36A = C37-C35 = C36-C35 = C38-C39 = C38A-C39A
 1.54 with sigma of 0.02
 C7-C8 = C7A-C8A = C10-C11 = C10A-C11A = C13-C14 = C13A-C14A = C16-C17 = C16A-
 C17A = C19-C20 = C19A-C20A = C27-C28 = C27A-C28A = C30-C31 = C30A-C31A = C33-
 C34 = C33A-C34A = C36-C37 = C36A-C37A = C39A-C40 = C39A-C40A
 2.5 with sigma of 0.04
 C2-C6 = C2-C6A = C5-C6 = C5-C6A = C1-C9 = C1-C9A = C3-C9 = C3-C9A = C3-C15 =
 C3-C15A = C5-C15 = C5-C15A = C1-C18 = C1-C18A = C4-C18 = C4-C18A
 2.5 with sigma of 0.04
 C22-C26 = C22-C26A = C25-C26 = C25-C26A = C21-C29 = C21-C29A = C23-C29 = C23-
 C29A = C22-C32 = C22-C32A = C24-C32 = C24-C32A = C23-C35 = C23-C35A = C25-C35 =
  C25-C35A = C21-C38 = C21-C38A = C24-C38 = C24-C38A
 2.5 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Dy1 \\sim Dy2 \\sim Dy3 \\sim Dy4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C21, C22, C23, C24, C25, C6, C7, C8, C9, C10, C11, C12,
 C13, C14, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, C22, C23, C24, C25, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A,
  C35A, C36A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C4, C5, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A,
 C16A, C17A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, C22, C23, C24, C25, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
 C17, C18, C19, C20, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37,
  C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(Dy1)]+1*[Sof(Dy2)]+1*[Sof(Dy3)]+1*[Sof(Dy4)]=1 with esd of 0.0001
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(2)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(3)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=FVAR(3)
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(4)
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(4)
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(5)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=FVAR(5)
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(6)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=FVAR(6)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(7)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(7)
 Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(8)
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(8)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C18(H18), C26(H26), C29(H29), C32(H32),
 C35(H35), C38(H38), C6A(H6A), C9A(H9A), C12A(H12A), C15A(H15A), C18A(H18A),
 C26A(H26A), C29A(H29A), C32A(H32A), C35A(H35A), C38A(H38A)
7.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC),
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C13A(H13D,H13E,H13F), C14A(H14D,
 H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F),
 C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F)
;
_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 0.7266(2) 0.65991(19) 0.3994(4) 0.0301(10) Uani 0.408(4) 1 d . U P A 1
Dy2 Dy 0.7436(7) 0.6703(5) 0.4334(6) 0.0419(15) Uani 0.275(4) 1 d . U P A 2
Dy3 Dy 0.754(2) 0.6723(10) 0.3951(16) 0.039(4) Uani 0.120(4) 1 d . U P A 3
Dy4 Dy 0.7599(8) 0.6832(7) 0.4152(16) 0.064(4) Uani 0.197(4) 1 d . U P A 4
C1 C 0.5976(5) 0.7245(4) 0.3687(5) 0.0539(14) Uani 1 1 d D U . . .
C2 C 0.6693(6) 0.7536(4) 0.3352(5) 0.0575(14) Uani 1 1 d D U . . .
C3 C 0.7189(6) 0.7789(4) 0.3983(5) 0.0588(15) Uani 1 1 d D U . . .
C4 C 0.6774(6) 0.7644(4) 0.4692(5) 0.0604(15) Uani 1 1 d D U . . .
C5 C 0.6026(5) 0.7313(4) 0.4512(5) 0.0559(14) Uani 1 1 d D U . . .
C21 C 0.7830(6) 0.5611(4) 0.4222(5) 0.0625(16) Uani 1 1 d D U . . .
C22 C 0.8161(5) 0.5780(4) 0.3481(5) 0.0567(15) Uani 1 1 d D U . . .
C23 C 0.8869(5) 0.6172(4) 0.3633(5) 0.0557(14) Uani 1 1 d D U . . .
C24 C 0.8935(6) 0.6240(4) 0.4457(5) 0.0636(16) Uani 1 1 d D U . . .
C25 C 0.8294(5) 0.5896(4) 0.4824(5) 0.0606(16) Uani 1 1 d D U . . .
C6 C 0.519(2) 0.6965(17) 0.340(2) 0.057(3) Uani 0.197(18) 1 d D U P A 1
H6 H 0.4965 0.6760 0.3879 0.069 Uiso 0.197(18) 1 calc R . P A 1
C7 C 0.442(3) 0.734(2) 0.315(3) 0.047(7) Uani 0.197(18) 1 d D U P A 1
H7A H 0.3930 0.7096 0.2971 0.070 Uiso 0.197(18) 1 calc R . P A 1
H7B H 0.4226 0.7577 0.3608 0.070 Uiso 0.197(18) 1 calc R . P A 1
H7C H 0.4593 0.7606 0.2724 0.070 Uiso 0.197(18) 1 calc R . P A 1
C8 C 0.524(3) 0.647(2) 0.279(3) 0.072(8) Uani 0.197(18) 1 d D U P A 1
H8A H 0.4645 0.6329 0.2657 0.108 Uiso 0.197(18) 1 calc R . P A 1
H8B H 0.5519 0.6613 0.2303 0.108 Uiso 0.197(18) 1 calc R . P A 1
H8C H 0.5587 0.6145 0.3005 0.108 Uiso 0.197(18) 1 calc R . P A 1
C9 C 0.6788(12) 0.7529(8) 0.2460(11) 0.070(3) Uani 0.502(17) 1 d D U P A 1
H9 H 0.6335 0.7266 0.2216 0.084 Uiso 0.502(17) 1 calc R . P A 1
C10 C 0.6727(15) 0.8157(8) 0.2083(10) 0.075(4) Uani 0.502(17) 1 d D U P A 1
H10A H 0.6793 0.8128 0.1507 0.113 Uiso 0.502(17) 1 calc R . P A 1
H10B H 0.6155 0.8330 0.2204 0.113 Uiso 0.502(17) 1 calc R . P A 1
H10C H 0.7196 0.8404 0.2303 0.113 Uiso 0.502(17) 1 calc R . P A 1
C11 C 0.7711(13) 0.7369(11) 0.2152(11) 0.092(5) Uani 0.502(17) 1 d D U P A 1
H11A H 0.7705 0.7377 0.1571 0.138 Uiso 0.502(17) 1 calc R . P A 1
H11B H 0.8141 0.7653 0.2352 0.138 Uiso 0.502(17) 1 calc R . P A 1
H11C H 0.7872 0.6977 0.2336 0.138 Uiso 0.502(17) 1 calc R . P A 1
C12 C 0.7941(10) 0.8187(7) 0.3919(9) 0.073(2) Uani 0.759(12) 1 d D U P A 1
H12 H 0.8214 0.8046 0.3417 0.087 Uiso 0.759(12) 1 calc R . P A 1
C13 C 0.7711(9) 0.8809(5) 0.3698(9) 0.095(4) Uani 0.759(12) 1 d D U P A 1
H13A H 0.7201 0.8809 0.3338 0.142 Uiso 0.759(12) 1 calc R . P A 1
H13B H 0.7571 0.9030 0.4177 0.142 Uiso 0.759(12) 1 calc R . P A 1
H13C H 0.8213 0.8991 0.3434 0.142 Uiso 0.759(12) 1 calc R . P A 1
C14 C 0.8694(9) 0.8191(7) 0.4449(10) 0.124(6) Uani 0.759(12) 1 d D U P A 1
H14A H 0.9106 0.8495 0.4284 0.187 Uiso 0.759(12) 1 calc R . P A 1
H14B H 0.8499 0.8271 0.4990 0.187 Uiso 0.759(12) 1 calc R . P A 1
H14C H 0.8985 0.7809 0.4432 0.187 Uiso 0.759(12) 1 calc R . P A 1
C15 C 0.7013(11) 0.7901(8) 0.5507(10) 0.072(3) Uani 0.511(12) 1 d D U P A 1
H15 H 0.6488 0.7773 0.5813 0.086 Uiso 0.511(12) 1 calc R . P A 1
C16 C 0.6995(15) 0.8541(8) 0.5680(11) 0.097(7) Uani 0.511(12) 1 d D U P A 1
H16A H 0.7170 0.8608 0.6233 0.145 Uiso 0.511(12) 1 calc R . P A 1
H16B H 0.7404 0.8744 0.5330 0.145 Uiso 0.511(12) 1 calc R . P A 1
H16C H 0.6399 0.8692 0.5591 0.145 Uiso 0.511(12) 1 calc R . P A 1
C17 C 0.7737(13) 0.7525(8) 0.5928(11) 0.097(6) Uani 0.511(12) 1 d D U P A 1
H17A H 0.7676 0.7116 0.5765 0.146 Uiso 0.511(12) 1 calc R . P A 1
H17B H 0.8319 0.7669 0.5781 0.146 Uiso 0.511(12) 1 calc R . P A 1
H17C H 0.7669 0.7554 0.6504 0.146 Uiso 0.511(12) 1 calc R . P A 1
C18 C 0.5301(14) 0.7219(9) 0.5093(12) 0.064(2) Uani 0.511(12) 1 d D U P A 1
H18 H 0.4849 0.6990 0.4792 0.077 Uiso 0.511(12) 1 calc R . P A 1
C19 C 0.4830(15) 0.7788(8) 0.5322(15) 0.067(5) Uani 0.511(12) 1 d D U P A 1
H19A H 0.4365 0.7700 0.5702 0.100 Uiso 0.511(12) 1 calc R . P A 1
H19B H 0.5254 0.8058 0.5565 0.100 Uiso 0.511(12) 1 calc R . P A 1
H19C H 0.4572 0.7967 0.4847 0.100 Uiso 0.511(12) 1 calc R . P A 1
C20 C 0.5496(16) 0.6851(10) 0.5825(11) 0.086(5) Uani 0.511(12) 1 d D U P A 1
H20A H 0.4967 0.6825 0.6150 0.129 Uiso 0.511(12) 1 calc R . P A 1
H20B H 0.5673 0.6457 0.5662 0.129 Uiso 0.511(12) 1 calc R . P A 1
H20C H 0.5972 0.7032 0.6133 0.129 Uiso 0.511(12) 1 calc R . P A 1
C26 C 0.6942(12) 0.5253(8) 0.4279(13) 0.071(3) Uani 0.54(2) 1 d D U P A 1
H26 H 0.6710 0.5275 0.3724 0.085 Uiso 0.54(2) 1 calc R . P A 1
C27 C 0.6161(14) 0.5496(10) 0.4761(16) 0.091(6) Uani 0.54(2) 1 d D U P A 1
H27A H 0.6104 0.5917 0.4665 0.136 Uiso 0.54(2) 1 calc R . P A 1
H27B H 0.5618 0.5298 0.4595 0.136 Uiso 0.54(2) 1 calc R . P A 1
H27C H 0.6268 0.5426 0.5327 0.136 Uiso 0.54(2) 1 calc R . P A 1
C28 C 0.7095(13) 0.4608(7) 0.4379(16) 0.083(6) Uani 0.54(2) 1 d D U P A 1
H28A H 0.7597 0.4488 0.4058 0.125 Uiso 0.54(2) 1 calc R . P A 1
H28B H 0.7219 0.4521 0.4938 0.125 Uiso 0.54(2) 1 calc R . P A 1
H28C H 0.6569 0.4393 0.4207 0.125 Uiso 0.54(2) 1 calc R . P A 1
C29 C 0.7811(11) 0.5644(7) 0.2649(10) 0.062(3) Uani 0.512(17) 1 d D U P A 1
H29 H 0.8221 0.5884 0.2325 0.074 Uiso 0.512(17) 1 calc R . P A 1
C30 C 0.6959(11) 0.5877(10) 0.2366(12) 0.074(5) Uani 0.512(17) 1 d D U P A 1
H30A H 0.6877 0.6273 0.2574 0.110 Uiso 0.512(17) 1 calc R . P A 1
H30B H 0.6952 0.5889 0.1785 0.110 Uiso 0.512(17) 1 calc R . P A 1
H30C H 0.6483 0.5624 0.2550 0.110 Uiso 0.512(17) 1 calc R . P A 1
C31 C 0.8095(16) 0.5042(8) 0.2412(13) 0.084(6) Uani 0.512(17) 1 d D U P A 1
H31A H 0.8671 0.4957 0.2649 0.125 Uiso 0.512(17) 1 calc R . P A 1
H31B H 0.7665 0.4756 0.2598 0.125 Uiso 0.512(17) 1 calc R . P A 1
H31C H 0.8134 0.5020 0.1833 0.125 Uiso 0.512(17) 1 calc R . P A 1
C32 C 0.9496(8) 0.6451(5) 0.3028(9) 0.068(2) Uani 0.726(14) 1 d D U P A 1
H32 H 0.9141 0.6459 0.2526 0.082 Uiso 0.726(14) 1 calc R . P A 1
C33 C 0.9865(10) 0.7048(6) 0.3082(10) 0.106(5) Uani 0.726(14) 1 d D U P A 1
H33A H 0.9393 0.7327 0.3194 0.159 Uiso 0.726(14) 1 calc R . P A 1
H33B H 1.0306 0.7063 0.3508 0.159 Uiso 0.726(14) 1 calc R . P A 1
H33C H 1.0140 0.7151 0.2578 0.159 Uiso 0.726(14) 1 calc R . P A 1
C34 C 1.0229(8) 0.6015(6) 0.2852(8) 0.074(4) Uani 0.726(14) 1 d D U P A 1
H34A H 0.9982 0.5620 0.2817 0.110 Uiso 0.726(14) 1 calc R . P A 1
H34B H 1.0504 0.6117 0.2348 0.110 Uiso 0.726(14) 1 calc R . P A 1
H34C H 1.0671 0.6028 0.3278 0.110 Uiso 0.726(14) 1 calc R . P A 1
C35 C 0.9572(9) 0.6607(8) 0.4913(8) 0.072(3) Uani 0.570(9) 1 d D U P A 1
H35 H 0.9685 0.6943 0.4550 0.087 Uiso 0.570(9) 1 calc R . P A 1
C36 C 1.0479(9) 0.6316(8) 0.5001(8) 0.067(4) Uani 0.570(9) 1 d D U P A 1
H36A H 1.0873 0.6573 0.5303 0.100 Uiso 0.570(9) 1 calc R . P A 1
H36B H 1.0418 0.5943 0.5280 0.100 Uiso 0.570(9) 1 calc R . P A 1
H36C H 1.0725 0.6246 0.4475 0.100 Uiso 0.570(9) 1 calc R . P A 1
C37 C 0.9384(14) 0.6897(8) 0.5694(11) 0.130(6) Uani 0.570(9) 1 d D U P A 1
H37A H 0.9905 0.7113 0.5874 0.195 Uiso 0.570(9) 1 calc R . P A 1
H37B H 0.8889 0.7167 0.5629 0.195 Uiso 0.570(9) 1 calc R . P A 1
H37C H 0.9236 0.6598 0.6087 0.195 Uiso 0.570(9) 1 calc R . P A 1
C38 C 0.8135(10) 0.5759(7) 0.5674(9) 0.074(3) Uani 0.570(9) 1 d D U P A 1
H38 H 0.7708 0.5430 0.5605 0.089 Uiso 0.570(9) 1 calc R . P A 1
C39 C 0.7587(10) 0.6157(7) 0.6123(9) 0.070(4) Uani 0.570(9) 1 d D U P A 1
H39A H 0.7537 0.6016 0.6669 0.106 Uiso 0.570(9) 1 calc R . P A 1
H39B H 0.7854 0.6547 0.6125 0.106 Uiso 0.570(9) 1 calc R . P A 1
H39C H 0.7001 0.6177 0.5878 0.106 Uiso 0.570(9) 1 calc R . P A 1
C40 C 0.8871(14) 0.5430(8) 0.6110(11) 0.098(6) Uani 0.570(9) 1 d D U P A 1
H40A H 0.9183 0.5180 0.5735 0.147 Uiso 0.570(9) 1 calc R . P A 1
H40B H 0.9284 0.5712 0.6345 0.147 Uiso 0.570(9) 1 calc R . P A 1
H40C H 0.8619 0.5189 0.6530 0.147 Uiso 0.570(9) 1 calc R . P A 1
C6A C 0.5251(7) 0.7019(5) 0.3111(8) 0.066(2) Uani 0.803(18) 1 d D U P A 2
H6A H 0.5551 0.6970 0.2591 0.079 Uiso 0.803(18) 1 calc R . P A 2
C7A C 0.4564(9) 0.7495(6) 0.2967(9) 0.066(4) Uani 0.803(18) 1 d D U P A 2
H7AA H 0.4859 0.7866 0.2860 0.100 Uiso 0.803(18) 1 calc R . P A 2
H7AB H 0.4194 0.7387 0.2511 0.100 Uiso 0.803(18) 1 calc R . P A 2
H7AC H 0.4197 0.7535 0.3438 0.100 Uiso 0.803(18) 1 calc R . P A 2
C8A C 0.4851(9) 0.6442(5) 0.3278(9) 0.084(4) Uani 0.803(18) 1 d D U P A 2
H8AA H 0.5316 0.6152 0.3366 0.126 Uiso 0.803(18) 1 calc R . P A 2
H8AB H 0.4487 0.6470 0.3752 0.126 Uiso 0.803(18) 1 calc R . P A 2
H8AC H 0.4484 0.6322 0.2826 0.126 Uiso 0.803(18) 1 calc R . P A 2
C9A C 0.7060(12) 0.7644(8) 0.2530(10) 0.065(2) Uani 0.498(17) 1 d D U P A 2
H9A H 0.7594 0.7897 0.2571 0.078 Uiso 0.498(17) 1 calc R . P A 2
C10A C 0.6385(12) 0.7925(8) 0.1960(11) 0.067(4) Uani 0.498(17) 1 d D U P A 2
H10D H 0.6655 0.7985 0.1441 0.100 Uiso 0.498(17) 1 calc R . P A 2
H10E H 0.5875 0.7667 0.1901 0.100 Uiso 0.498(17) 1 calc R . P A 2
H10F H 0.6197 0.8303 0.2174 0.100 Uiso 0.498(17) 1 calc R . P A 2
C11A C 0.7322(12) 0.7028(8) 0.2229(11) 0.075(4) Uani 0.498(17) 1 d D U P A 2
H11D H 0.7567 0.7060 0.1696 0.113 Uiso 0.498(17) 1 calc R . P A 2
H11E H 0.7763 0.6858 0.2588 0.113 Uiso 0.498(17) 1 calc R . P A 2
H11F H 0.6801 0.6776 0.2212 0.113 Uiso 0.498(17) 1 calc R . P A 2
C12A C 0.807(3) 0.820(2) 0.379(2) 0.065(3) Uani 0.241(12) 1 d D U P A 2
H12A H 0.8080 0.8419 0.3273 0.078 Uiso 0.241(12) 1 calc R . P A 2
C13A C 0.789(3) 0.8558(16) 0.456(2) 0.070(4) Uani 0.241(12) 1 d D U P A 2
H13D H 0.7440 0.8853 0.4455 0.105 Uiso 0.241(12) 1 calc R . P A 2
H13E H 0.7695 0.8293 0.4976 0.105 Uiso 0.241(12) 1 calc R . P A 2
H13F H 0.8438 0.8752 0.4731 0.105 Uiso 0.241(12) 1 calc R . P A 2
C14A C 0.877(2) 0.7744(16) 0.395(2) 0.068(4) Uani 0.241(12) 1 d D U P A 2
H14D H 0.8879 0.7521 0.3464 0.102 Uiso 0.241(12) 1 calc R . P A 2
H14E H 0.9315 0.7937 0.4121 0.102 Uiso 0.241(12) 1 calc R . P A 2
H14F H 0.8572 0.7479 0.4367 0.102 Uiso 0.241(12) 1 calc R . P A 2
C15A C 0.6777(12) 0.7722(8) 0.5576(10) 0.067(2) Uani 0.489(12) 1 d D U P A 2
H15A H 0.7360 0.7617 0.5816 0.080 Uiso 0.489(12) 1 calc R . P A 2
C16A C 0.6530(13) 0.8365(8) 0.5752(13) 0.067(4) Uani 0.489(12) 1 d D U P A 2
H16D H 0.6527 0.8428 0.6327 0.101 Uiso 0.489(12) 1 calc R . P A 2
H16E H 0.6961 0.8626 0.5510 0.101 Uiso 0.489(12) 1 calc R . P A 2
H16F H 0.5945 0.8448 0.5532 0.101 Uiso 0.489(12) 1 calc R . P A 2
C17A C 0.6024(12) 0.7344(9) 0.5924(11) 0.073(4) Uani 0.489(12) 1 d D U P A 2
H17D H 0.6016 0.7389 0.6501 0.109 Uiso 0.489(12) 1 calc R . P A 2
H17E H 0.5460 0.7473 0.5699 0.109 Uiso 0.489(12) 1 calc R . P A 2
H17F H 0.6122 0.6933 0.5790 0.109 Uiso 0.489(12) 1 calc R . P A 2
C18A C 0.5417(13) 0.7190(10) 0.5195(14) 0.063(2) Uani 0.489(12) 1 d D U P A 2
H18A H 0.5757 0.7307 0.5680 0.076 Uiso 0.489(12) 1 calc R . P A 2
C19A C 0.4618(14) 0.7621(9) 0.5160(11) 0.059(5) Uani 0.489(12) 1 d D U P A 2
H19D H 0.4225 0.7541 0.5603 0.089 Uiso 0.489(12) 1 calc R . P A 2
H19E H 0.4832 0.8025 0.5197 0.089 Uiso 0.489(12) 1 calc R . P A 2
H19F H 0.4298 0.7568 0.4658 0.089 Uiso 0.489(12) 1 calc R . P A 2
C20A C 0.4979(14) 0.6608(8) 0.5412(11) 0.084(5) Uani 0.489(12) 1 d D U P A 2
H20D H 0.4620 0.6661 0.5885 0.126 Uiso 0.489(12) 1 calc R . P A 2
H20E H 0.4606 0.6476 0.4970 0.126 Uiso 0.489(12) 1 calc R . P A 2
H20F H 0.5434 0.6314 0.5520 0.126 Uiso 0.489(12) 1 calc R . P A 2
C26A C 0.7181(13) 0.5158(10) 0.4325(14) 0.068(3) Uani 0.46(2) 1 d D U P A 2
H26A H 0.7100 0.4941 0.3816 0.081 Uiso 0.46(2) 1 calc R . P A 2
C27A C 0.6377(14) 0.5532(10) 0.4475(16) 0.074(5) Uani 0.46(2) 1 d D U P A 2
H27D H 0.5867 0.5280 0.4559 0.112 Uiso 0.46(2) 1 calc R . P A 2
H27E H 0.6479 0.5774 0.4947 0.112 Uiso 0.46(2) 1 calc R . P A 2
H27F H 0.6267 0.5786 0.4017 0.112 Uiso 0.46(2) 1 calc R . P A 2
C28A C 0.7230(14) 0.4727(10) 0.5000(15) 0.072(5) Uani 0.46(2) 1 d D U P A 2
H28D H 0.6730 0.4457 0.4964 0.109 Uiso 0.46(2) 1 calc R . P A 2
H28E H 0.7780 0.4506 0.4970 0.109 Uiso 0.46(2) 1 calc R . P A 2
H28F H 0.7210 0.4938 0.5505 0.109 Uiso 0.46(2) 1 calc R . P A 2
C29A C 0.8053(11) 0.5469(9) 0.2711(11) 0.064(3) Uani 0.488(17) 1 d D U P A 2
H29A H 0.8383 0.5700 0.2308 0.076 Uiso 0.488(17) 1 calc R . P A 2
C30A C 0.7076(10) 0.5438(10) 0.2416(11) 0.063(4) Uani 0.488(17) 1 d D U P A 2
H30D H 0.7047 0.5229 0.1909 0.094 Uiso 0.488(17) 1 calc R . P A 2
H30E H 0.6722 0.5231 0.2808 0.094 Uiso 0.488(17) 1 calc R . P A 2
H30F H 0.6847 0.5835 0.2346 0.094 Uiso 0.488(17) 1 calc R . P A 2
C31A C 0.8444(15) 0.4843(9) 0.2705(14) 0.081(5) Uani 0.488(17) 1 d D U P A 2
H31D H 0.8348 0.4666 0.2182 0.121 Uiso 0.488(17) 1 calc R . P A 2
H31E H 0.9075 0.4862 0.2821 0.121 Uiso 0.488(17) 1 calc R . P A 2
H31F H 0.8154 0.4605 0.3109 0.121 Uiso 0.488(17) 1 calc R . P A 2
C32A C 0.9623(19) 0.6194(13) 0.3149(15) 0.062(3) Uani 0.274(14) 1 d D U P A 2
H32A H 1.0073 0.6382 0.3501 0.074 Uiso 0.274(14) 1 calc R . P A 2
C33A C 0.951(2) 0.6641(13) 0.2477(19) 0.069(7) Uani 0.274(14) 1 d D U P A 2
H33D H 1.0037 0.6646 0.2153 0.103 Uiso 0.274(14) 1 calc R . P A 2
H33E H 0.9000 0.6531 0.2147 0.103 Uiso 0.274(14) 1 calc R . P A 2
H33F H 0.9411 0.7029 0.2704 0.103 Uiso 0.274(14) 1 calc R . P A 2
C34A C 1.011(3) 0.5654(15) 0.283(2) 0.073(7) Uani 0.274(14) 1 d D U P A 2
H34D H 1.0606 0.5780 0.2512 0.110 Uiso 0.274(14) 1 calc R . P A 2
H34E H 1.0320 0.5417 0.3277 0.110 Uiso 0.274(14) 1 calc R . P A 2
H34F H 0.9703 0.5422 0.2503 0.110 Uiso 0.274(14) 1 calc R . P A 2
C35A C 0.9642(13) 0.6279(9) 0.5104(14) 0.079(3) Uani 0.430(9) 1 d D U P A 2
H35A H 0.9341 0.6243 0.5626 0.094 Uiso 0.430(9) 1 calc R . P A 2
C36A C 1.0026(17) 0.6873(9) 0.5063(17) 0.092(5) Uani 0.430(9) 1 d D U P A 2
H36D H 1.0484 0.6915 0.5472 0.138 Uiso 0.430(9) 1 calc R . P A 2
H36E H 1.0283 0.6934 0.4540 0.138 Uiso 0.430(9) 1 calc R . P A 2
H36F H 0.9565 0.7164 0.5151 0.138 Uiso 0.430(9) 1 calc R . P A 2
C37A C 1.0378(15) 0.5823(11) 0.5090(17) 0.095(5) Uani 0.430(9) 1 d D U P A 2
H37D H 1.0122 0.5430 0.5117 0.142 Uiso 0.430(9) 1 calc R . P A 2
H37E H 1.0710 0.5863 0.4599 0.142 Uiso 0.430(9) 1 calc R . P A 2
H37F H 1.0772 0.5884 0.5545 0.142 Uiso 0.430(9) 1 calc R . P A 2
C38A C 0.8433(12) 0.5952(9) 0.5718(11) 0.075(4) Uani 0.430(9) 1 d D U P A 2
H38A H 0.7881 0.6149 0.5892 0.089 Uiso 0.430(9) 1 calc R . P A 2
C39A C 0.9088(15) 0.6388(10) 0.5866(13) 0.082(5) Uani 0.430(9) 1 d D U P A 2
H39D H 0.9184 0.6428 0.6438 0.123 Uiso 0.430(9) 1 calc R . P A 2
H39E H 0.9639 0.6272 0.5615 0.123 Uiso 0.430(9) 1 calc R . P A 2
H39F H 0.8891 0.6763 0.5646 0.123 Uiso 0.430(9) 1 calc R . P A 2
C40A C 0.8343(18) 0.5319(10) 0.6089(15) 0.086(6) Uani 0.430(9) 1 d D U P A 2
H40D H 0.7822 0.5126 0.5866 0.129 Uiso 0.430(9) 1 calc R . P A 2
H40E H 0.8867 0.5089 0.5965 0.129 Uiso 0.430(9) 1 calc R . P A 2
H40F H 0.8285 0.5351 0.6665 0.129 Uiso 0.430(9) 1 calc R . P A 2
F12B F 0.6610(3) 0.12496(19) 0.7061(3) 0.0585(13) Uani 1 1 d . . . . .
F13B F 0.4937(4) 0.0952(2) 0.6912(4) 0.0901(19) Uani 1 1 d . . . . .
F14B F 0.4271(3) 0.0612(2) 0.5479(5) 0.101(2) Uani 1 1 d . . . . .
F15B F 0.5349(3) 0.0584(2) 0.4209(4) 0.0829(17) Uani 1 1 d . . . . .
F16B F 0.7034(3) 0.0847(2) 0.4350(3) 0.0567(12) Uani 1 1 d . . . . .
F22B F 0.9593(3) 0.1620(3) 0.6576(3) 0.0679(14) Uani 1 1 d . . . . .
F23B F 1.0524(5) 0.1119(4) 0.7731(3) 0.113(3) Uani 1 1 d . . . . .
F24B F 0.9906(6) 0.0147(4) 0.8469(3) 0.140(4) Uani 1 1 d . . . . .
F25B F 0.8355(6) -0.0315(3) 0.7983(4) 0.126(3) Uani 1 1 d . . . . .
F26B F 0.7426(5) 0.0161(2) 0.6823(3) 0.0788(17) Uani 1 1 d . . . . .
F32B F 0.7444(3) 0.20515(18) 0.4667(2) 0.0470(11) Uani 1 1 d . . . . .
F33B F 0.7176(4) 0.3194(2) 0.4752(3) 0.0780(16) Uani 1 1 d . . . . .
F34B F 0.7376(4) 0.3766(2) 0.6154(4) 0.0889(18) Uani 1 1 d . . . . .
F35B F 0.7825(4) 0.3148(2) 0.7472(3) 0.0763(15) Uani 1 1 d . . . . .
F36B F 0.8112(3) 0.2019(2) 0.7404(2) 0.0549(12) Uani 1 1 d . . . . .
F42B F 0.8212(3) 0.0110(2) 0.5242(3) 0.0618(13) Uani 1 1 d . . . . .
F43B F 0.9345(4) -0.0223(2) 0.4141(3) 0.0827(17) Uani 1 1 d . . . . .
F44B F 1.0419(4) 0.0569(3) 0.3446(3) 0.095(2) Uani 1 1 d . . . . .
F45B F 1.0312(3) 0.1715(3) 0.3871(3) 0.0846(18) Uani 1 1 d . . . . .
F46B F 0.9232(3) 0.2054(2) 0.4975(3) 0.0570(12) Uani 1 1 d . . . . .
C11B C 0.6938(5) 0.1043(3) 0.5731(5) 0.0423(19) Uani 1 1 d . . . . .
C12B C 0.6334(6) 0.1072(3) 0.6334(5) 0.050(2) Uani 1 1 d . . . . .
C13B C 0.5458(6) 0.0921(4) 0.6272(7) 0.066(3) Uani 1 1 d . . . . .
C14B C 0.5143(6) 0.0755(4) 0.5551(9) 0.075(3) Uani 1 1 d . . . . .
C15B C 0.5673(6) 0.0731(4) 0.4919(7) 0.063(3) Uani 1 1 d . . . . .
C16B C 0.6552(5) 0.0873(3) 0.5015(5) 0.048(2) Uani 1 1 d . . . . .
C21B C 0.8437(6) 0.0937(4) 0.6650(4) 0.050(2) Uani 1 1 d . . . . .
C22B C 0.9254(6) 0.1148(4) 0.6910(5) 0.056(2) Uani 1 1 d . . . . .
C23B C 0.9739(8) 0.0894(6) 0.7518(6) 0.081(3) Uani 1 1 d . . . . .
C24B C 0.9424(11) 0.0411(7) 0.7874(6) 0.094(4) Uani 1 1 d . . . . .
C25B C 0.8649(10) 0.0169(5) 0.7648(6) 0.079(3) Uani 1 1 d . . . . .
C26B C 0.8174(8) 0.0438(4) 0.7024(5) 0.066(3) Uani 1 1 d . . . . .
C31B C 0.7830(4) 0.1971(3) 0.6016(4) 0.0353(17) Uani 1 1 d . . . . .
C32B C 0.7570(5) 0.2308(3) 0.5384(4) 0.0391(18) Uani 1 1 d . . . . .
C33B C 0.7413(6) 0.2898(3) 0.5402(5) 0.051(2) Uani 1 1 d . . . . .
C34B C 0.7516(6) 0.3183(3) 0.6111(6) 0.059(3) Uani 1 1 d . . . . .
C35B C 0.7748(6) 0.2874(4) 0.6763(5) 0.051(2) Uani 1 1 d . . . . .
C36B C 0.7898(5) 0.2284(3) 0.6716(4) 0.0426(19) Uani 1 1 d . . . . .
C41B C 0.8625(5) 0.1101(3) 0.5161(4) 0.0379(18) Uani 1 1 d . . . . .
C42B C 0.8721(5) 0.0529(4) 0.4914(5) 0.048(2) Uani 1 1 d . . . . .
C43B C 0.9323(6) 0.0345(4) 0.4349(5) 0.061(3) Uani 1 1 d . . . . .
C44B C 0.9848(6) 0.0749(5) 0.3998(5) 0.062(3) Uani 1 1 d . . . . .
C45B C 0.9800(5) 0.1314(5) 0.4218(5) 0.058(2) Uani 1 1 d . . . . .
C46B C 0.9205(5) 0.1476(4) 0.4796(4) 0.048(2) Uani 1 1 d . . . . .
B1 B 0.7951(6) 0.1257(4) 0.5888(5) 0.041(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.508(9) . ?
Dy1 C2 2.551(10) . ?
Dy1 C3 2.726(10) . ?
Dy1 C4 2.772(10) . ?
Dy1 C5 2.651(9) . ?
Dy1 C21 2.448(10) . ?
Dy1 C22 2.479(10) . ?
Dy1 C23 2.704(9) . ?
Dy1 C24 2.775(10) . ?
Dy1 C25 2.637(10) . ?
Dy2 C1 2.761(11) . ?
Dy2 C2 2.760(11) . ?
Dy2 C3 2.582(13) . ?
Dy2 C4 2.456(14) . ?
Dy2 C5 2.580(12) . ?
Dy2 C21 2.577(15) . ?
Dy2 C22 2.791(14) . ?
Dy2 C23 2.773(12) . ?
Dy2 C24 2.522(13) . ?
Dy2 C25 2.403(12) . ?
Dy3 C1 2.70(2) . ?
Dy3 C2 2.474(19) . ?
Dy3 C3 2.50(2) . ?
Dy3 C4 2.72(2) . ?
Dy3 C5 2.84(3) . ?
Dy3 C21 2.62(2) . ?
Dy3 C22 2.49(2) . ?
Dy3 C23 2.45(3) . ?
Dy3 C24 2.53(2) . ?
Dy3 C25 2.65(2) . ?
Dy4 C1 2.752(16) . ?
Dy4 C2 2.507(19) . ?
Dy4 C3 2.295(17) . ?
Dy4 C4 2.426(19) . ?
Dy4 C5 2.709(15) . ?
Dy4 C21 2.818(19) . ?
Dy4 C22 2.80(2) . ?
Dy4 C23 2.611(17) . ?
Dy4 C24 2.493(15) . ?
Dy4 C25 2.638(19) . ?
C1 C2 1.402(12) . ?
C1 C5 1.404(11) . ?
C1 C6 1.44(3) . ?
C1 C6A 1.551(14) . ?
C2 C3 1.422(12) . ?
C2 C9 1.51(2) . ?
C2 C9A 1.522(19) . ?
C3 C4 1.399(12) . ?
C3 C12 1.467(19) . ?
C3 C12A 1.67(6) . ?
C4 C5 1.397(12) . ?
C4 C15 1.536(19) . ?
C4 C15A 1.50(2) . ?
C5 C18 1.50(2) . ?
C5 C18A 1.51(2) . ?
C21 C22 1.408(12) . ?
C21 C25 1.395(12) . ?
C21 C26 1.58(2) . ?
C21 C26A 1.44(2) . ?
C22 C23 1.423(12) . ?
C22 C29 1.529(18) . ?
C22 C29A 1.489(19) . ?
C23 C24 1.403(12) . ?
C23 C32 1.543(15) . ?
C23 C32A 1.42(2) . ?
C24 C25 1.402(12) . ?
C24 C35 1.490(18) . ?
C24 C35A 1.53(2) . ?
C25 C38 1.492(17) . ?
C25 C38A 1.53(2) . ?
C6 C7 1.51(2) . ?
C6 C8 1.54(2) . ?
C9 C10 1.575(18) . ?
C9 C11 1.547(18) . ?
C12 C13 1.510(15) . ?
C12 C14 1.446(16) . ?
C15 C16 1.495(17) . ?
C15 C17 1.562(17) . ?
C18 C19 1.537(18) . ?
C18 C20 1.521(18) . ?
C26 C27 1.550(17) . ?
C26 C28 1.503(17) . ?
C29 C30 1.476(16) . ?
C29 C31 1.498(17) . ?
C32 C33 1.479(15) . ?
C32 C34 1.528(14) . ?
C35 C36 1.538(16) . ?
C35 C37 1.506(16) . ?
C38 C39 1.453(13) . ?
C38 C40 1.531(16) . ?
C6A C7A 1.528(13) . ?
C6A C8A 1.482(13) . ?
C9A C10A 1.540(17) . ?
C9A C11A 1.552(17) . ?
C12A C13A 1.56(2) . ?
C12A C14A 1.52(2) . ?
C15A C16A 1.549(17) . ?
C15A C17A 1.555(17) . ?
C18A C19A 1.566(18) . ?
C18A C20A 1.536(18) . ?
C26A C27A 1.517(18) . ?
C26A C28A 1.507(18) . ?
C29A C30A 1.565(17) . ?
C29A C31A 1.550(18) . ?
C32A C33A 1.53(2) . ?
C32A C34A 1.54(2) . ?
C35A C36A 1.483(18) . ?
C35A C37A 1.530(18) . ?
C38A C39A 1.430(17) . ?
C38A C40A 1.585(18) . ?
F12B C12B 1.355(10) . ?
F13B C13B 1.349(11) . ?
F14B C14B 1.371(11) . ?
F15B C15B 1.335(11) . ?
F16B C16B 1.348(9) . ?
F22B C22B 1.325(11) . ?
F23B C23B 1.347(14) . ?
F24B C24B 1.377(12) . ?
F25B C25B 1.324(13) . ?
F26B C26B 1.343(12) . ?
F32B C32B 1.357(8) . ?
F33B C33B 1.336(9) . ?
F34B C34B 1.355(9) . ?
F35B C35B 1.356(9) . ?
F36B C36B 1.348(9) . ?
F42B C42B 1.354(10) . ?
F43B C43B 1.345(10) . ?
F44B C44B 1.345(10) . ?
F45B C45B 1.342(11) . ?
F46B C46B 1.356(9) . ?
C11B C12B 1.380(11) . ?
C11B C16B 1.393(11) . ?
C11B B1 1.637(12) . ?
C12B C13B 1.381(13) . ?
C13B C14B 1.356(15) . ?
C14B C15B 1.345(14) . ?
C15B C16B 1.385(12) . ?
C21B C22B 1.399(13) . ?
C21B C26B 1.368(13) . ?
C21B B1 1.649(12) . ?
C22B C23B 1.386(14) . ?
C23B C24B 1.348(18) . ?
C24B C25B 1.352(18) . ?
C25B C26B 1.411(15) . ?
C31B C32B 1.372(10) . ?
C31B C36B 1.385(10) . ?
C31B B1 1.656(12) . ?
C32B C33B 1.370(11) . ?
C33B C34B 1.370(12) . ?
C34B C35B 1.352(12) . ?
C35B C36B 1.370(11) . ?
C41B C42B 1.381(11) . ?
C41B C46B 1.382(11) . ?
C41B B1 1.647(11) . ?
C42B C43B 1.395(12) . ?
C43B C44B 1.361(14) . ?
C44B C45B 1.348(13) . ?
C45B C46B 1.388(11) . ?

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 32.2(3) . . ?
C1 Dy1 C3 51.4(3) . . ?
C1 Dy1 C4 50.6(3) . . ?
C1 Dy1 C5 31.4(3) . . ?
C1 Dy1 C23 150.8(4) . . ?
C1 Dy1 C24 161.0(3) . . ?
C1 Dy1 C25 158.2(4) . . ?
C2 Dy1 C3 31.0(3) . . ?
C2 Dy1 C4 50.4(3) . . ?
C2 Dy1 C5 51.8(3) . . ?
C2 Dy1 C23 120.9(3) . . ?
C2 Dy1 C24 132.6(3) . . ?
C2 Dy1 C25 159.5(3) . . ?
C3 Dy1 C4 29.5(2) . . ?
C3 Dy1 C24 109.7(3) . . ?
C4 Dy1 C24 112.7(3) . . ?
C5 Dy1 C3 49.9(3) . . ?
C5 Dy1 C4 29.7(3) . . ?
C5 Dy1 C23 160.7(3) . . ?
C5 Dy1 C24 137.9(3) . . ?
C21 Dy1 C1 148.2(3) . . ?
C21 Dy1 C2 163.9(4) . . ?
C21 Dy1 C3 159.9(3) . . ?
C21 Dy1 C4 145.7(4) . . ?
C21 Dy1 C5 140.1(4) . . ?
C21 Dy1 C22 33.2(3) . . ?
C21 Dy1 C23 52.1(3) . . ?
C21 Dy1 C24 50.5(3) . . ?
C21 Dy1 C25 31.6(3) . . ?
C22 Dy1 C1 143.7(4) . . ?
C22 Dy1 C2 132.4(4) . . ?
C22 Dy1 C3 141.0(3) . . ?
C22 Dy1 C4 162.3(3) . . ?
C22 Dy1 C5 167.7(3) . . ?
C22 Dy1 C23 31.5(3) . . ?
C22 Dy1 C24 50.9(3) . . ?
C22 Dy1 C25 53.1(3) . . ?
C23 Dy1 C3 113.5(3) . . ?
C23 Dy1 C4 131.0(3) . . ?
C23 Dy1 C24 29.6(2) . . ?
C25 Dy1 C3 129.7(3) . . ?
C25 Dy1 C4 117.5(3) . . ?
C25 Dy1 C5 128.4(4) . . ?
C25 Dy1 C23 50.8(3) . . ?
C25 Dy1 C24 29.9(3) . . ?
C1 Dy2 C22 117.2(5) . . ?
C1 Dy2 C23 131.4(4) . . ?
C2 Dy2 C1 29.4(3) . . ?
C2 Dy2 C22 112.0(4) . . ?
C2 Dy2 C23 111.4(4) . . ?
C3 Dy2 C1 50.3(3) . . ?
C3 Dy2 C2 30.6(3) . . ?
C3 Dy2 C22 131.9(4) . . ?
C3 Dy2 C23 115.9(4) . . ?
C4 Dy2 C1 51.1(3) . . ?
C4 Dy2 C2 51.4(3) . . ?
C4 Dy2 C3 32.1(3) . . ?
C4 Dy2 C5 32.1(3) . . ?
C4 Dy2 C21 164.7(5) . . ?
C4 Dy2 C22 163.0(4) . . ?
C4 Dy2 C23 144.7(6) . . ?
C4 Dy2 C24 136.2(7) . . ?
C5 Dy2 C1 30.2(3) . . ?
C5 Dy2 C2 50.2(3) . . ?
C5 Dy2 C3 52.2(3) . . ?
C5 Dy2 C22 143.5(6) . . ?
C5 Dy2 C23 161.0(4) . . ?
C21 Dy2 C1 126.4(6) . . ?
C21 Dy2 C2 136.0(6) . . ?
C21 Dy2 C3 161.8(5) . . ?
C21 Dy2 C5 136.7(6) . . ?
C21 Dy2 C22 30.1(3) . . ?
C21 Dy2 C23 50.2(3) . . ?
C23 Dy2 C22 29.6(3) . . ?
C24 Dy2 C1 160.9(4) . . ?
C24 Dy2 C2 134.8(5) . . ?
C24 Dy2 C3 123.6(6) . . ?
C24 Dy2 C5 166.0(7) . . ?
C24 Dy2 C21 52.2(3) . . ?
C24 Dy2 C22 50.4(3) . . ?
C24 Dy2 C23 30.3(3) . . ?
C25 Dy2 C1 156.0(7) . . ?
C25 Dy2 C2 162.7(5) . . ?
C25 Dy2 C3 153.6(7) . . ?
C25 Dy2 C4 144.3(6) . . ?
C25 Dy2 C5 145.6(5) . . ?
C25 Dy2 C21 32.3(3) . . ?
C25 Dy2 C22 51.7(3) . . ?
C25 Dy2 C23 51.9(3) . . ?
C25 Dy2 C24 33.0(3) . . ?
C1 Dy3 C4 49.5(5) . . ?
C1 Dy3 C5 29.2(3) . . ?
C2 Dy3 C1 31.1(3) . . ?
C2 Dy3 C3 33.2(4) . . ?
C2 Dy3 C4 51.7(5) . . ?
C2 Dy3 C5 50.0(5) . . ?
C2 Dy3 C21 152.4(13) . . ?
C2 Dy3 C22 136.0(11) . . ?
C2 Dy3 C24 153.9(16) . . ?
C2 Dy3 C25 169.8(14) . . ?
C3 Dy3 C1 51.8(4) . . ?
C3 Dy3 C4 30.7(4) . . ?
C3 Dy3 C5 49.8(5) . . ?
C3 Dy3 C21 168.4(13) . . ?
C3 Dy3 C24 126.8(13) . . ?
C3 Dy3 C25 140.9(11) . . ?
C4 Dy3 C5 29.0(4) . . ?
C21 Dy3 C1 127.2(14) . . ?
C21 Dy3 C4 138.0(13) . . ?
C21 Dy3 C5 122.5(13) . . ?
C21 Dy3 C25 30.7(3) . . ?
C22 Dy3 C1 131.9(12) . . ?
C22 Dy3 C3 159.4(15) . . ?
C22 Dy3 C4 169.8(14) . . ?
C22 Dy3 C5 146.0(14) . . ?
C22 Dy3 C21 31.8(4) . . ?
C22 Dy3 C24 53.8(5) . . ?
C22 Dy3 C25 52.8(4) . . ?
C23 Dy3 C1 157.2(12) . . ?
C23 Dy3 C2 136.7(14) . . ?
C23 Dy3 C3 133.4(15) . . ?
C23 Dy3 C4 149.3(13) . . ?
C23 Dy3 C5 173.0(11) . . ?
C23 Dy3 C21 53.2(5) . . ?
C23 Dy3 C22 33.5(4) . . ?
C23 Dy3 C24 32.7(4) . . ?
C23 Dy3 C25 53.2(4) . . ?
C24 Dy3 C1 169.7(13) . . ?
C24 Dy3 C4 123.0(10) . . ?
C24 Dy3 C5 140.7(11) . . ?
C24 Dy3 C21 51.6(4) . . ?
C24 Dy3 C25 31.3(3) . . ?
C25 Dy3 C1 141.5(15) . . ?
C25 Dy3 C4 118.8(10) . . ?
C25 Dy3 C5 120.0(12) . . ?
C1 Dy4 C21 117.6(7) . . ?
C1 Dy4 C22 117.2(8) . . ?
C2 Dy4 C1 30.5(3) . . ?
C2 Dy4 C5 51.5(3) . . ?
C2 Dy4 C21 136.7(9) . . ?
C2 Dy4 C22 120.2(10) . . ?
C2 Dy4 C23 126.6(11) . . ?
C2 Dy4 C25 165.7(9) . . ?
C3 Dy4 C1 52.7(4) . . ?
C3 Dy4 C2 34.1(4) . . ?
C3 Dy4 C4 34.3(4) . . ?
C3 Dy4 C5 53.1(4) . . ?
C3 Dy4 C21 170.1(9) . . ?
C3 Dy4 C22 148.7(12) . . ?
C3 Dy4 C23 135.3(9) . . ?
C3 Dy4 C24 139.9(8) . . ?
C3 Dy4 C25 159.2(12) . . ?
C4 Dy4 C1 51.5(4) . . ?
C4 Dy4 C2 55.0(4) . . ?
C4 Dy4 C5 30.9(3) . . ?
C4 Dy4 C21 144.0(9) . . ?
C4 Dy4 C22 166.6(7) . . ?
C4 Dy4 C23 163.1(8) . . ?
C4 Dy4 C24 139.7(11) . . ?
C4 Dy4 C25 131.8(11) . . ?
C5 Dy4 C1 29.8(3) . . ?
C5 Dy4 C21 120.3(6) . . ?
C5 Dy4 C22 135.7(7) . . ?
C22 Dy4 C21 29.0(3) . . ?
C23 Dy4 C1 140.2(11) . . ?
C23 Dy4 C5 165.7(9) . . ?
C23 Dy4 C21 49.4(4) . . ?
C23 Dy4 C22 30.3(3) . . ?
C23 Dy4 C25 51.7(4) . . ?
C24 Dy4 C1 166.8(9) . . ?
C24 Dy4 C2 154.6(10) . . ?
C24 Dy4 C5 153.5(11) . . ?
C24 Dy4 C21 49.6(4) . . ?
C24 Dy4 C22 50.5(4) . . ?
C24 Dy4 C23 31.8(3) . . ?
C24 Dy4 C25 31.6(3) . . ?
C25 Dy4 C1 139.1(7) . . ?
C25 Dy4 C5 125.8(8) . . ?
C25 Dy4 C21 29.4(3) . . ?
C25 Dy4 C22 49.7(4) . . ?
C2 C1 Dy1 75.6(5) . . ?
C2 C1 Dy2 75.3(5) . . ?
C2 C1 Dy3 65.6(9) . . ?
C2 C1 Dy4 65.0(6) . . ?
C2 C1 C5 108.2(8) . . ?
C2 C1 C6 136.4(18) . . ?
C2 C1 C6A 117.2(8) . . ?
C5 C1 Dy1 79.9(5) . . ?
C5 C1 Dy2 67.7(5) . . ?
C5 C1 Dy3 81.1(8) . . ?
C5 C1 Dy4 73.4(7) . . ?
C5 C1 C6 115.0(17) . . ?
C5 C1 C6A 133.6(8) . . ?
C6 C1 Dy1 117.0(16) . . ?
C6A C1 Dy2 131.4(7) . . ?
C1 C2 Dy1 72.2(5) . . ?
C1 C2 Dy2 75.3(5) . . ?
C1 C2 Dy3 83.4(10) . . ?
C1 C2 Dy4 84.5(6) . . ?
C1 C2 C3 107.5(7) . . ?
C1 C2 C9 118.6(10) . . ?
C1 C2 C9A 137.7(10) . . ?
C3 C2 Dy1 81.3(5) . . ?
C3 C2 Dy2 67.7(6) . . ?
C3 C2 Dy3 74.3(8) . . ?
C3 C2 Dy4 64.8(7) . . ?
C3 C2 C9 133.9(10) . . ?
C3 C2 C9A 114.8(10) . . ?
C9 C2 Dy1 112.1(8) . . ?
C9A C2 Dy2 120.5(8) . . ?
C2 C3 Dy1 67.7(5) . . ?
C2 C3 Dy2 81.6(6) . . ?
C2 C3 Dy3 72.4(8) . . ?
C2 C3 Dy4 81.1(8) . . ?
C2 C3 C12 127.3(9) . . ?
C2 C3 C12A 120.2(13) . . ?
C4 C3 Dy1 77.1(6) . . ?
C4 C3 Dy2 69.0(6) . . ?
C4 C3 Dy3 83.5(9) . . ?
C4 C3 Dy4 78.0(8) . . ?
C4 C3 C2 107.6(8) . . ?
C4 C3 C12 124.8(9) . . ?
C4 C3 C12A 132.2(14) . . ?
C12 C3 Dy1 125.9(7) . . ?
C12A C3 Dy2 118.4(13) . . ?
C3 C4 Dy1 73.4(5) . . ?
C3 C4 Dy2 78.9(6) . . ?
C3 C4 Dy3 65.8(8) . . ?
C3 C4 Dy4 67.7(7) . . ?
C3 C4 C15 124.8(10) . . ?
C3 C4 C15A 145.5(10) . . ?
C5 C4 Dy1 70.3(5) . . ?
C5 C4 Dy2 78.9(6) . . ?
C5 C4 Dy3 80.4(9) . . ?
C5 C4 Dy4 85.8(7) . . ?
C5 C4 C3 108.5(8) . . ?
C5 C4 C15 125.9(9) . . ?
C5 C4 C15A 105.9(9) . . ?
C15 C4 Dy1 130.3(8) . . ?
C15A C4 Dy2 110.5(9) . . ?
C1 C5 Dy1 68.6(5) . . ?
C1 C5 Dy2 82.0(5) . . ?
C1 C5 Dy3 69.7(7) . . ?
C1 C5 Dy4 76.8(7) . . ?
C1 C5 C18 126.9(12) . . ?
C1 C5 C18A 135.1(12) . . ?
C4 C5 Dy1 79.9(5) . . ?
C4 C5 Dy2 69.1(6) . . ?
C4 C5 Dy3 70.6(8) . . ?
C4 C5 Dy4 63.3(6) . . ?
C4 C5 C1 108.1(8) . . ?
C4 C5 C18 122.6(12) . . ?
C4 C5 C18A 116.1(12) . . ?
C18 C5 Dy1 131.2(9) . . ?
C18A C5 Dy2 120.4(9) . . ?
C22 C21 Dy1 74.6(5) . . ?
C22 C21 Dy2 83.4(6) . . ?
C22 C21 Dy3 68.8(8) . . ?
C22 C21 Dy4 74.7(7) . . ?
C22 C21 C26 120.7(10) . . ?
C22 C21 C26A 123.8(12) . . ?
C25 C21 Dy1 81.7(6) . . ?
C25 C21 Dy2 66.9(6) . . ?
C25 C21 Dy3 75.8(8) . . ?
C25 C21 Dy4 68.1(7) . . ?
C25 C21 C22 109.6(8) . . ?
C25 C21 C26 128.6(11) . . ?
C25 C21 C26A 126.2(12) . . ?
C26 C21 Dy1 100.9(8) . . ?
C26A C21 Dy2 121.8(11) . . ?
C21 C22 Dy1 72.2(5) . . ?
C21 C22 Dy2 66.5(5) . . ?
C21 C22 Dy3 79.3(9) . . ?
C21 C22 Dy4 76.2(7) . . ?
C21 C22 C23 106.9(7) . . ?
C21 C22 C29 129.4(10) . . ?
C21 C22 C29A 127.4(11) . . ?
C23 C22 Dy1 83.0(5) . . ?
C23 C22 Dy2 74.5(6) . . ?
C23 C22 Dy3 71.6(9) . . ?
C23 C22 Dy4 67.6(6) . . ?
C23 C22 C29 123.4(10) . . ?
C23 C22 C29A 122.4(10) . . ?
C29 C22 Dy1 106.7(8) . . ?
C29A C22 Dy2 140.5(9) . . ?
C22 C23 Dy1 65.5(5) . . ?
C22 C23 Dy2 75.9(6) . . ?
C22 C23 Dy3 74.9(9) . . ?
C22 C23 Dy4 82.2(6) . . ?
C22 C23 C32 127.8(8) . . ?
C24 C23 Dy1 78.0(5) . . ?
C24 C23 Dy2 64.9(5) . . ?
C24 C23 Dy3 77.1(8) . . ?
C24 C23 Dy4 69.4(7) . . ?
C24 C23 C22 107.1(8) . . ?
C24 C23 C32 124.9(9) . . ?
C24 C23 C32A 121.3(14) . . ?
C32 C23 Dy1 124.4(7) . . ?
C32A C23 Dy2 151.2(13) . . ?
C32A C23 C22 122.3(14) . . ?
C23 C24 Dy1 72.4(5) . . ?
C23 C24 Dy2 84.8(6) . . ?
C23 C24 Dy3 70.3(8) . . ?
C23 C24 Dy4 78.8(8) . . ?
C23 C24 C35 127.8(9) . . ?
C23 C24 C35A 139.3(11) . . ?
C25 C24 Dy1 69.6(5) . . ?
C25 C24 Dy2 68.8(5) . . ?
C25 C24 Dy3 79.0(9) . . ?
C25 C24 Dy4 80.0(7) . . ?
C25 C24 C23 109.5(8) . . ?
C25 C24 C35 122.7(9) . . ?
C25 C24 C35A 101.8(11) . . ?
C35 C24 Dy1 124.5(8) . . ?
C35A C24 Dy2 131.6(10) . . ?
C21 C25 Dy1 66.7(5) . . ?
C21 C25 Dy2 80.8(6) . . ?
C21 C25 Dy3 73.5(8) . . ?
C21 C25 Dy4 82.5(7) . . ?
C21 C25 C24 106.8(8) . . ?
C21 C25 C38 121.1(10) . . ?
C21 C25 C38A 145.5(10) . . ?
C24 C25 Dy1 80.5(5) . . ?
C24 C25 Dy2 78.2(6) . . ?
C24 C25 Dy3 69.7(9) . . ?
C24 C25 Dy4 68.5(6) . . ?
C24 C25 C38 131.6(9) . . ?
C24 C25 C38A 107.4(9) . . ?
C38 C25 Dy1 122.6(7) . . ?
C38A C25 Dy2 110.2(9) . . ?
C1 C6 C7 118(3) . . ?
C1 C6 C8 121(3) . . ?
C7 C6 C8 107(2) . . ?
C2 C9 C10 112.7(14) . . ?
C2 C9 C11 115.8(14) . . ?
C11 C9 C10 97.4(15) . . ?
C3 C12 C13 115.1(11) . . ?
C14 C12 C3 124.8(12) . . ?
C14 C12 C13 109.1(13) . . ?
C4 C15 C17 110.9(13) . . ?
C16 C15 C4 123.0(14) . . ?
C16 C15 C17 117.7(15) . . ?
C5 C18 C19 113.0(15) . . ?
C5 C18 C20 118.2(16) . . ?
C20 C18 C19 110.6(17) . . ?
C27 C26 C21 120.4(15) . . ?
C28 C26 C21 112.6(14) . . ?
C28 C26 C27 114.3(16) . . ?
C30 C29 C22 121.3(14) . . ?
C30 C29 C31 120.0(14) . . ?
C31 C29 C22 109.5(13) . . ?
C33 C32 C23 125.3(11) . . ?
C33 C32 C34 109.8(11) . . ?
C34 C32 C23 108.4(10) . . ?
C24 C35 C36 112.6(12) . . ?
C24 C35 C37 124.8(13) . . ?
C37 C35 C36 106.6(12) . . ?
C25 C38 C40 116.1(13) . . ?
C39 C38 C25 117.9(12) . . ?
C39 C38 C40 118.6(14) . . ?
C7A C6A C1 110.0(10) . . ?
C8A C6A C1 118.0(10) . . ?
C8A C6A C7A 112.5(10) . . ?
C2 C9A C10A 112.9(14) . . ?
C2 C9A C11A 104.4(13) . . ?
C10A C9A C11A 110.2(15) . . ?
C13A C12A C3 89(3) . . ?
C14A C12A C3 98(3) . . ?
C14A C12A C13A 110(2) . . ?
C4 C15A C16A 107.7(14) . . ?
C4 C15A C17A 108.3(13) . . ?
C16A C15A C17A 105.9(15) . . ?
C5 C18A C19A 109.6(14) . . ?
C5 C18A C20A 127.8(18) . . ?
C20A C18A C19A 102.6(15) . . ?
C21 C26A C27A 99.7(17) . . ?
C21 C26A C28A 122.2(18) . . ?
C28A C26A C27A 106.1(16) . . ?
C22 C29A C30A 113.2(13) . . ?
C22 C29A C31A 114.1(14) . . ?
C31A C29A C30A 108.7(14) . . ?
C23 C32A C33A 111(2) . . ?
C23 C32A C34A 125(2) . . ?
C33A C32A C34A 109(2) . . ?
C24 C35A C37A 117.3(17) . . ?
C36A C35A C24 107.2(18) . . ?
C36A C35A C37A 109.6(18) . . ?
C25 C38A C40A 107.6(15) . . ?
C39A C38A C25 108.7(14) . . ?
C39A C38A C40A 129.1(18) . . ?
C12B C11B C16B 112.1(7) . . ?
C12B C11B B1 119.9(7) . . ?
C16B C11B B1 127.7(7) . . ?
F12B C12B C11B 118.7(7) . . ?
F12B C12B C13B 115.7(8) . . ?
C11B C12B C13B 125.6(9) . . ?
F13B C13B C12B 120.1(10) . . ?
F13B C13B C14B 121.9(9) . . ?
C14B C13B C12B 118.0(9) . . ?
C13B C14B F14B 118.5(11) . . ?
C15B C14B F14B 120.5(11) . . ?
C15B C14B C13B 120.9(9) . . ?
F15B C15B C14B 120.3(9) . . ?
F15B C15B C16B 120.7(9) . . ?
C14B C15B C16B 119.0(10) . . ?
F16B C16B C11B 120.4(7) . . ?
F16B C16B C15B 115.2(8) . . ?
C15B C16B C11B 124.4(9) . . ?
C22B C21B B1 118.8(8) . . ?
C26B C21B C22B 114.0(9) . . ?
C26B C21B B1 126.9(9) . . ?
F22B C22B C21B 119.7(7) . . ?
F22B C22B C23B 116.8(10) . . ?
C23B C22B C21B 123.5(11) . . ?
F23B C23B C22B 120.1(13) . . ?
F23B C23B C24B 120.9(12) . . ?
C24B C23B C22B 119.0(12) . . ?
C23B C24B F24B 119.7(16) . . ?
C23B C24B C25B 121.4(11) . . ?
C25B C24B F24B 118.9(15) . . ?
F25B C25B C24B 121.3(12) . . ?
F25B C25B C26B 120.6(14) . . ?
C24B C25B C26B 118.1(11) . . ?
F26B C26B C21B 121.9(8) . . ?
F26B C26B C25B 114.2(10) . . ?
C21B C26B C25B 123.9(12) . . ?
C32B C31B C36B 113.0(7) . . ?
C32B C31B B1 119.0(6) . . ?
C36B C31B B1 127.9(7) . . ?
F32B C32B C31B 119.2(6) . . ?
F32B C32B C33B 115.0(7) . . ?
C33B C32B C31B 125.8(7) . . ?
F33B C33B C32B 121.8(7) . . ?
F33B C33B C34B 120.2(7) . . ?
C34B C33B C32B 118.0(8) . . ?
F34B C34B C33B 120.0(8) . . ?
C35B C34B F34B 120.7(8) . . ?
C35B C34B C33B 119.3(7) . . ?
F35B C35B C36B 119.7(8) . . ?
C34B C35B F35B 119.7(7) . . ?
C34B C35B C36B 120.6(7) . . ?
F36B C36B C31B 121.1(7) . . ?
F36B C36B C35B 115.6(7) . . ?
C35B C36B C31B 123.3(7) . . ?
C42B C41B C46B 112.6(7) . . ?
C42B C41B B1 120.0(7) . . ?
C46B C41B B1 127.1(7) . . ?
F42B C42B C41B 119.0(7) . . ?
F42B C42B C43B 116.6(8) . . ?
C41B C42B C43B 124.4(9) . . ?
F43B C43B C42B 119.2(10) . . ?
F43B C43B C44B 121.7(8) . . ?
C44B C43B C42B 119.0(8) . . ?
F44B C44B C43B 118.7(10) . . ?
F44B C44B C45B 121.4(10) . . ?
C45B C44B C43B 119.8(8) . . ?
F45B C45B C44B 120.1(8) . . ?
F45B C45B C46B 120.7(9) . . ?
C44B C45B C46B 119.2(9) . . ?
F46B C46B C41B 121.6(6) . . ?
F46B C46B C45B 113.5(8) . . ?
C41B C46B C45B 124.9(8) . . ?
C11B B1 C21B 114.0(7) . . ?
C11B B1 C31B 102.2(6) . . ?
C11B B1 C41B 114.0(6) . . ?
C21B B1 C31B 112.6(6) . . ?
C41B B1 C21B 101.9(6) . . ?
C41B B1 C31B 112.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9918(6)
2 0.0082(6)

####################################################################### 
# 
# 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_cg046s
_database_code_depnum_ccdc_archive 'CCDC 1865388'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H66 Dy, B C24 F20'
_chemical_formula_sum            'C62 H66 B Dy F20'
_chemical_formula_weight         1364.45
_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 0.0030 0.0020
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0020 0.0010
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Dy Dy -0.1270 4.6210
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0180 0.0110
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9801(4)
_cell_length_b                   23.0586(7)
_cell_length_c                   16.7069(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.789(2)
_cell_angle_gamma                90
_cell_volume                     5770.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.892
_cell_measurement_theta_min      2.501
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.880
_diffrn_reflns_theta_max         23.880
_diffrn_reflns_theta_min         1.544
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6586
_reflns_number_total             8291
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.884
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+40.8794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          'see Supporting Information'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C8, C9, C36, C37, C38A, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(H36A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H36)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C17(H17), C27(H27), C30(H30), C33(H33), C36(H36),
 C36(H36A)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C25(H25A,H25B)
4.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C38A(H38D,H38E,
 H38F)
;
_vrf_THETM01_cg046s              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The R(int) value rapidly increases as the resolution increases, 
possibly due to the inherent disorder of the structure. 
Even though the crystal diffracted to lower resolution, 
the data are noisy and are unusable.
This problem is reproducable throughout all the crystals attempted.
The data were cut at 0.90 angstroms where R(int) > 0.4 (R(sigma) > 0.15);
experience had shown that this adds more noise to the data than useful data.
;
_vrf_PLAT410_cg046s              
;
PROBLEM: Short Intra H...H Contact  H8       ..H11              1.89 Ang.  
RESPONSE: The isopropyl group to which H8 is attached shows significant 
elongation of thermal anisotropic ellipsoids.
This is a sign that the isopropyl group might be disordered. 
However, attempt to refine the disorder did not lead to reasonable model. 
Applying anti-bumping restraint to the model led to unstable refinement. 
;
_vrf_PLAT412_cg046s              
;
PROBLEM: Short Intra XH3 .. XHn     H10A     ..H38D             1.78 Ang.  
RESPONSE: The isopropyl group to which H10A is attached shows significant 
elongation of thermal anisotropic ellipsoids.
This is a sign that the isopropyl group might be disordered.
Moreover, H38D is riding on C38A atom, which is a part of the 
disordered isopropyl group. 
Applying anti-bumping restraint to the model led to unstable refinement. 
;
_vrf_PLAT971_cg046s              
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Dy1             2.88 eA-3  
RESPONSE: This is likely a result of Fourier truncation due to the heavy Dy atom.
;
_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 0.76367(3) 0.66172(2) 0.58112(3) 0.0641(2) Uani 1 1 d . . . . .
C1 C 0.6021(5) 0.6233(4) 0.5554(5) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.6127(5) 0.6168(3) 0.6386(5) 0.0428(18) Uani 1 1 d . . . . .
C3 C 0.6827(5) 0.5759(3) 0.6523(4) 0.0416(17) Uani 1 1 d . . . . .
C4 C 0.7134(5) 0.5571(3) 0.5769(5) 0.0446(18) Uani 1 1 d . . . . .
C5 C 0.6626(5) 0.5864(3) 0.5169(4) 0.0467(19) Uani 1 1 d . . . . .
C6 C 0.5304(6) 0.6599(6) 0.5117(8) 0.104(5) Uani 1 1 d . . . . .
H6A H 0.5190 0.6956 0.5427 0.125 Uiso 1 1 calc R . . . .
H6B H 0.5527 0.6714 0.4585 0.125 Uiso 1 1 calc R . . . .
C7 C 0.4440(6) 0.6265(7) 0.5012(7) 0.118(5) Uani 1 1 d . . . . .
H7A H 0.3999 0.6509 0.4733 0.177 Uiso 1 1 calc R . . . .
H7B H 0.4549 0.5914 0.4697 0.177 Uiso 1 1 calc R . . . .
H7C H 0.4213 0.6157 0.5539 0.177 Uiso 1 1 calc R . . . .
C8 C 0.5520(6) 0.6397(5) 0.7048(7) 0.081(3) Uani 1 1 d . U . . .
H8 H 0.5909 0.6384 0.7539 0.097 Uiso 1 1 calc R . . . .
C9 C 0.4798(6) 0.5961(5) 0.7219(6) 0.077(3) Uani 1 1 d . U . . .
H9A H 0.5055 0.5570 0.7229 0.116 Uiso 1 1 calc R . . . .
H9B H 0.4534 0.6046 0.7740 0.116 Uiso 1 1 calc R . . . .
H9C H 0.4335 0.5982 0.6801 0.116 Uiso 1 1 calc R . . . .
C10 C 0.5201(12) 0.7010(6) 0.7020(14) 0.203(11) Uani 1 1 d . U . . .
H10A H 0.5704 0.7267 0.6907 0.304 Uiso 1 1 calc R . . . .
H10B H 0.4745 0.7050 0.6597 0.304 Uiso 1 1 calc R . . . .
H10C H 0.4945 0.7114 0.7537 0.304 Uiso 1 1 calc R . . . .
C11 C 0.7074(6) 0.5521(5) 0.7340(5) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.6709 0.5760 0.7712 0.092 Uiso 1 1 calc R . . . .
C12 C 0.6715(10) 0.4916(6) 0.7454(9) 0.139(6) Uani 1 1 d . . . . .
H12A H 0.6101 0.4896 0.7245 0.208 Uiso 1 1 calc R . . . .
H12B H 0.7088 0.4640 0.7165 0.208 Uiso 1 1 calc R . . . .
H12C H 0.6722 0.4820 0.8025 0.208 Uiso 1 1 calc R . . . .
C13 C 0.8000(7) 0.5619(9) 0.7628(7) 0.160(9) Uani 1 1 d . . . . .
H13A H 0.8170 0.6022 0.7527 0.240 Uiso 1 1 calc R . . . .
H13B H 0.8039 0.5540 0.8203 0.240 Uiso 1 1 calc R . . . .
H13C H 0.8405 0.5359 0.7344 0.240 Uiso 1 1 calc R . . . .
C14 C 0.7900(7) 0.5156(4) 0.5642(7) 0.080(3) Uani 1 1 d . . . . .
H14 H 0.8090 0.5102 0.6213 0.096 Uiso 1 1 calc R . . . .
C15 C 0.7695(10) 0.4566(5) 0.5452(12) 0.162(8) Uani 1 1 d . . . . .
H15A H 0.7133 0.4456 0.5704 0.243 Uiso 1 1 calc R . . . .
H15B H 0.7636 0.4522 0.4870 0.243 Uiso 1 1 calc R . . . .
H15C H 0.8176 0.4314 0.5652 0.243 Uiso 1 1 calc R . . . .
C16 C 0.8703(7) 0.5440(5) 0.5348(7) 0.087(3) Uani 1 1 d . . . . .
H16A H 0.8724 0.5841 0.5542 0.131 Uiso 1 1 calc R . . . .
H16B H 0.9232 0.5230 0.5543 0.131 Uiso 1 1 calc R . . . .
H16C H 0.8693 0.5439 0.4761 0.131 Uiso 1 1 calc R . . . .
C17 C 0.6745(9) 0.5806(6) 0.4281(5) 0.101(4) Uani 1 1 d . . . . .
H17 H 0.7199 0.5489 0.4326 0.122 Uiso 1 1 calc R . . . .
C18 C 0.6085(9) 0.5448(8) 0.3849(7) 0.136(6) Uani 1 1 d . . . . .
H18A H 0.5758 0.5209 0.4233 0.203 Uiso 1 1 calc R . . . .
H18B H 0.5664 0.5700 0.3559 0.203 Uiso 1 1 calc R . . . .
H18C H 0.6391 0.5196 0.3469 0.203 Uiso 1 1 calc R . . . .
C19 C 0.7316(9) 0.6193(8) 0.3908(8) 0.137(6) Uani 1 1 d . . . . .
H19A H 0.7696 0.6383 0.4312 0.205 Uiso 1 1 calc R . . . .
H19B H 0.7691 0.5982 0.3529 0.205 Uiso 1 1 calc R . . . .
H19C H 0.6965 0.6486 0.3619 0.205 Uiso 1 1 calc R . . . .
C20 C 0.7670(5) 0.7732(3) 0.6027(5) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.8119(6) 0.7636(4) 0.5296(5) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.8917(5) 0.7340(3) 0.5475(5) 0.0439(18) Uani 1 1 d . . . . .
C23 C 0.8968(5) 0.7246(3) 0.6311(5) 0.0444(18) Uani 1 1 d . . . . .
C24 C 0.8190(6) 0.7498(3) 0.6649(5) 0.0481(19) Uani 1 1 d . . . . .
C25 C 0.6841(7) 0.8112(4) 0.6119(8) 0.087(3) Uani 1 1 d . . . . .
H25A H 0.6504 0.8124 0.5605 0.104 Uiso 1 1 calc R . . . .
H25B H 0.6448 0.7943 0.6529 0.104 Uiso 1 1 calc R . . . .
C26 C 0.7100(9) 0.8716(5) 0.6360(9) 0.113(5) Uani 1 1 d . . . . .
H26A H 0.6561 0.8953 0.6415 0.170 Uiso 1 1 calc R . . . .
H26B H 0.7426 0.8704 0.6872 0.170 Uiso 1 1 calc R . . . .
H26C H 0.7482 0.8885 0.5950 0.170 Uiso 1 1 calc R . . . .
C27 C 0.7848(8) 0.7846(4) 0.4465(6) 0.083(3) Uani 1 1 d . . . . .
H27 H 0.8304 0.7674 0.4103 0.099 Uiso 1 1 calc R . . . .
C28 C 0.7946(12) 0.8489(4) 0.4355(7) 0.124(6) Uani 1 1 d . . . . .
H28A H 0.8532 0.8613 0.4560 0.187 Uiso 1 1 calc R . . . .
H28B H 0.7893 0.8585 0.3785 0.187 Uiso 1 1 calc R . . . .
H28C H 0.7476 0.8690 0.4650 0.187 Uiso 1 1 calc R . . . .
C29 C 0.6970(9) 0.7588(8) 0.4175(10) 0.143(6) Uani 1 1 d . . . . .
H29A H 0.6972 0.7169 0.4272 0.215 Uiso 1 1 calc R . . . .
H29B H 0.6477 0.7767 0.4466 0.215 Uiso 1 1 calc R . . . .
H29C H 0.6894 0.7662 0.3601 0.215 Uiso 1 1 calc R . . . .
C30 C 0.9709(7) 0.7218(4) 0.4939(6) 0.073(3) Uani 1 1 d . . . . .
H30 H 1.0162 0.7043 0.5313 0.087 Uiso 1 1 calc R . . . .
C31 C 1.0145(6) 0.7773(4) 0.4671(5) 0.065(3) Uani 1 1 d . . . . .
H31A H 1.0187 0.8043 0.5123 0.097 Uiso 1 1 calc R . . . .
H31B H 1.0745 0.7688 0.4475 0.097 Uiso 1 1 calc R . . . .
H31C H 0.9786 0.7948 0.4239 0.097 Uiso 1 1 calc R . . . .
C32 C 0.9616(8) 0.6783(5) 0.4301(6) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.9329 0.6435 0.4515 0.125 Uiso 1 1 calc R . . . .
H32B H 0.9248 0.6942 0.3864 0.125 Uiso 1 1 calc R . . . .
H32C H 1.0207 0.6683 0.4100 0.125 Uiso 1 1 calc R . . . .
C33 C 0.9722(6) 0.7019(4) 0.6840(7) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.9453 0.7012 0.7385 0.089 Uiso 1 1 calc R . . . .
C34 C 1.0462(5) 0.7461(4) 0.6926(5) 0.058(2) Uani 1 1 d . . . . .
H34A H 1.0203 0.7847 0.6998 0.086 Uiso 1 1 calc R . . . .
H34B H 1.0837 0.7364 0.7393 0.086 Uiso 1 1 calc R . . . .
H34C H 1.0827 0.7457 0.6444 0.086 Uiso 1 1 calc R . . . .
C35 C 1.0020(7) 0.6417(4) 0.6728(6) 0.069(3) Uani 1 1 d . . . . .
H35A H 0.9498 0.6162 0.6679 0.103 Uiso 1 1 calc R . . . .
H35B H 1.0375 0.6390 0.6241 0.103 Uiso 1 1 calc R . . . .
H35C H 1.0385 0.6297 0.7191 0.103 Uiso 1 1 calc R . . . .
C36 C 0.7981(9) 0.7537(5) 0.7532(6) 0.091(4) Uani 1 1 d . U . . .
H36 H 0.7389 0.7735 0.7487 0.109 Uiso 0.63(2) 1 calc R . P A 1
H36A H 0.8240 0.7169 0.7753 0.109 Uiso 0.37(2) 1 calc R . P A 2
C37 C 0.8466(7) 0.7988(5) 0.7983(6) 0.093(4) Uani 1 1 d . U . . .
H37A H 0.8597 0.8314 0.7626 0.139 Uiso 1 1 calc R . . . .
H37B H 0.8097 0.8124 0.8426 0.139 Uiso 1 1 calc R . . . .
H37C H 0.9026 0.7828 0.8197 0.139 Uiso 1 1 calc R . . . .
C38 C 0.7700(12) 0.7025(8) 0.7858(9) 0.078(6) Uani 0.63(2) 1 d . U P A 1
H38A H 0.7394 0.6794 0.7446 0.117 Uiso 0.63(2) 1 calc R . P A 1
H38B H 0.8217 0.6810 0.8066 0.117 Uiso 0.63(2) 1 calc R . P A 1
H38C H 0.7289 0.7106 0.8295 0.117 Uiso 0.63(2) 1 calc R . P A 1
C38A C 0.700(2) 0.7527(15) 0.7847(15) 0.089(11) Uani 0.37(2) 1 d . U P A 2
H38D H 0.6654 0.7230 0.7558 0.133 Uiso 0.37(2) 1 calc R . P A 2
H38E H 0.7004 0.7439 0.8420 0.133 Uiso 0.37(2) 1 calc R . P A 2
H38F H 0.6721 0.7907 0.7758 0.133 Uiso 0.37(2) 1 calc R . P A 2
F12B F 0.4633(3) 0.8423(2) 0.6578(3) 0.0658(14) Uani 1 1 d . . . . .
F13B F 0.5574(4) 0.8911(3) 0.7759(3) 0.101(2) Uani 1 1 d . . . . .
F14B F 0.4909(5) 0.9850(3) 0.8538(3) 0.123(3) Uani 1 1 d . . . . .
F15B F 0.3309(5) 1.0285(3) 0.8076(4) 0.112(3) Uani 1 1 d . . . . .
F16B F 0.2375(4) 0.9825(2) 0.6895(3) 0.0695(14) Uani 1 1 d . . . . .
F22B F 0.1580(3) 0.87309(18) 0.7098(3) 0.0496(11) Uani 1 1 d . . . . .
F23B F -0.0133(3) 0.9011(2) 0.6952(3) 0.0715(15) Uani 1 1 d . . . . .
F24B F -0.0809(3) 0.9377(2) 0.5517(4) 0.0756(16) Uani 1 1 d . . . . .
F25B F 0.0285(3) 0.94409(19) 0.4237(3) 0.0652(14) Uani 1 1 d . . . . .
F26B F 0.1991(3) 0.91943(17) 0.4373(2) 0.0459(10) Uani 1 1 d . . . . .
F32B F 0.3188(3) 0.99076(18) 0.5295(3) 0.0562(12) Uani 1 1 d . . . . .
F33B F 0.4312(4) 1.0253(2) 0.4174(3) 0.0778(17) Uani 1 1 d . . . . .
F34B F 0.5379(4) 0.9474(3) 0.3424(3) 0.091(2) Uani 1 1 d . . . . .
F35B F 0.5285(4) 0.8343(3) 0.3835(3) 0.0861(18) Uani 1 1 d . . . . .
F36B F 0.4216(3) 0.7987(2) 0.4959(3) 0.0582(12) Uani 1 1 d . . . . .
F42B F 0.2373(3) 0.79877(17) 0.4695(2) 0.0479(11) Uani 1 1 d . . . . .
F43B F 0.2079(4) 0.68562(19) 0.4780(3) 0.0715(15) Uani 1 1 d . . . . .
F44B F 0.2355(4) 0.62748(19) 0.6180(4) 0.089(2) Uani 1 1 d . . . . .
F45B F 0.2913(4) 0.6873(2) 0.7494(3) 0.0822(17) Uani 1 1 d . . . . .
F46B F 0.3192(3) 0.79960(19) 0.7438(3) 0.0524(11) Uani 1 1 d . . . . .
C11B C 0.3427(5) 0.9086(3) 0.6688(4) 0.047(2) Uani 1 1 d . . . . .
C12B C 0.4278(6) 0.8876(4) 0.6927(5) 0.055(2) Uani 1 1 d . . . . .
C13B C 0.4772(7) 0.9125(5) 0.7544(6) 0.074(3) Uani 1 1 d . . . . .
C14B C 0.4448(8) 0.9580(6) 0.7917(6) 0.075(3) Uani 1 1 d . . . . .
C15B C 0.3652(8) 0.9824(4) 0.7727(6) 0.072(3) Uani 1 1 d . . . . .
C16B C 0.3154(6) 0.9561(4) 0.7081(5) 0.059(2) Uani 1 1 d . . . . .
C21B C 0.1895(5) 0.8971(3) 0.5755(4) 0.0379(17) Uani 1 1 d . . . . .
C22B C 0.1286(5) 0.8922(3) 0.6368(5) 0.0437(18) Uani 1 1 d . . . . .
C23B C 0.0403(5) 0.9060(3) 0.6310(6) 0.052(2) Uani 1 1 d . . . . .
C24B C 0.0064(5) 0.9242(3) 0.5596(6) 0.056(2) Uani 1 1 d . . . . .
C25B C 0.0610(5) 0.9287(3) 0.4956(5) 0.050(2) Uani 1 1 d . . . . .
C26B C 0.1508(5) 0.9147(3) 0.5044(5) 0.0431(18) Uani 1 1 d . . . . .
C31B C 0.3608(5) 0.8927(3) 0.5176(4) 0.0398(17) Uani 1 1 d . . . . .
C32B C 0.3696(5) 0.9499(3) 0.4946(5) 0.0464(19) Uani 1 1 d . . . . .
C33B C 0.4279(6) 0.9688(4) 0.4367(5) 0.057(2) Uani 1 1 d . . . . .
C34B C 0.4809(6) 0.9299(5) 0.3999(5) 0.065(3) Uani 1 1 d . . . . .
C35B C 0.4760(5) 0.8736(5) 0.4200(5) 0.059(2) Uani 1 1 d . . . . .
C36B C 0.4182(5) 0.8554(4) 0.4787(5) 0.0479(19) Uani 1 1 d . . . . .
C41B C 0.2829(4) 0.8060(3) 0.6053(4) 0.0338(16) Uani 1 1 d . . . . .
C42B C 0.2524(5) 0.7732(3) 0.5416(5) 0.0444(19) Uani 1 1 d . . . . .
C43B C 0.2377(6) 0.7140(3) 0.5442(5) 0.052(2) Uani 1 1 d . . . . .
C44B C 0.2508(6) 0.6851(3) 0.6139(6) 0.063(3) Uani 1 1 d . . . . .
C45B C 0.2787(6) 0.7153(3) 0.6798(5) 0.057(2) Uani 1 1 d . . . . .
C46B C 0.2934(5) 0.7743(3) 0.6744(5) 0.0460(19) Uani 1 1 d . . . . .
B1 B 0.2941(5) 0.8764(3) 0.5921(5) 0.0379(19) 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 2.608(8) . ?
Dy1 C2 2.677(7) . ?
Dy1 C3 2.615(7) . ?
Dy1 C4 2.527(7) . ?
Dy1 C5 2.533(7) . ?
Dy1 C20 2.597(8) . ?
Dy1 C21 2.608(8) . ?
Dy1 C22 2.608(7) . ?
Dy1 C23 2.594(7) . ?
Dy1 C24 2.597(7) . ?
C1 C2 1.404(11) . ?
C1 C5 1.406(11) . ?
C1 C6 1.542(12) . ?
C2 C3 1.427(10) . ?
C2 C8 1.536(12) . ?
C3 C4 1.413(10) . ?
C3 C11 1.513(11) . ?
C4 C5 1.421(11) . ?
C4 C14 1.512(11) . ?
C5 C17 1.503(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.513(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.508(13) . ?
C8 C10 1.492(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.507(17) . ?
C11 C13 1.479(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.429(15) . ?
C14 C16 1.461(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.469(15) . ?
C17 C19 1.390(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.420(12) . ?
C20 C24 1.399(11) . ?
C20 C25 1.529(12) . ?
C21 C22 1.405(11) . ?
C21 C27 1.521(12) . ?
C22 C23 1.415(11) . ?
C22 C30 1.522(11) . ?
C23 C24 1.425(11) . ?
C23 C33 1.518(12) . ?
C24 C36 1.515(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.498(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.502(13) . ?
C27 C29 1.516(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.508(11) . ?
C30 C32 1.468(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.512(12) . ?
C33 C35 1.471(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 H36A 1.0000 . ?
C36 C37 1.471(13) . ?
C36 C38 1.367(19) . ?
C36 C38A 1.57(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
F12B C12B 1.312(11) . ?
F13B C13B 1.343(12) . ?
F14B C14B 1.387(11) . ?
F15B C15B 1.319(11) . ?
F16B C16B 1.349(11) . ?
F22B C22B 1.364(9) . ?
F23B C23B 1.352(9) . ?
F24B C24B 1.349(9) . ?
F25B C25B 1.337(9) . ?
F26B C26B 1.347(9) . ?
F32B C32B 1.348(9) . ?
F33B C33B 1.342(10) . ?
F34B C34B 1.355(9) . ?
F35B C35B 1.351(11) . ?
F36B C36B 1.338(9) . ?
F42B C42B 1.357(9) . ?
F43B C43B 1.354(10) . ?
F44B C44B 1.351(9) . ?
F45B C45B 1.341(10) . ?
F46B C46B 1.349(9) . ?
C11B C12B 1.417(12) . ?
C11B C16B 1.343(12) . ?
C11B B1 1.642(11) . ?
C12B C13B 1.385(13) . ?
C13B C14B 1.316(16) . ?
C14B C15B 1.353(16) . ?
C15B C16B 1.438(14) . ?
C21B C22B 1.385(10) . ?
C21B C26B 1.375(10) . ?
C21B B1 1.659(11) . ?
C22B C23B 1.363(11) . ?
C23B C24B 1.357(13) . ?
C24B C25B 1.360(12) . ?
C25B C26B 1.389(11) . ?
C31B C32B 1.381(10) . ?
C31B C36B 1.385(11) . ?
C31B B1 1.649(10) . ?
C32B C33B 1.384(11) . ?
C33B C34B 1.352(14) . ?
C34B C35B 1.342(14) . ?
C35B C36B 1.384(11) . ?
C41B C42B 1.377(11) . ?
C41B C46B 1.374(10) . ?
C41B B1 1.647(10) . ?
C42B C43B 1.385(10) . ?
C43B C44B 1.353(13) . ?
C44B C45B 1.364(13) . ?
C45B C46B 1.380(11) . ?

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 30.8(2) . . ?
C1 Dy1 C3 51.9(2) . . ?
C1 Dy1 C22 149.9(3) . . ?
C3 Dy1 C2 31.3(2) . . ?
C4 Dy1 C1 52.8(3) . . ?
C4 Dy1 C2 52.3(2) . . ?
C4 Dy1 C3 31.8(2) . . ?
C4 Dy1 C5 32.6(2) . . ?
C4 Dy1 C20 162.5(3) . . ?
C4 Dy1 C21 159.2(3) . . ?
C4 Dy1 C22 145.5(2) . . ?
C4 Dy1 C23 140.3(2) . . ?
C4 Dy1 C24 148.7(2) . . ?
C5 Dy1 C1 31.7(3) . . ?
C5 Dy1 C2 52.0(2) . . ?
C5 Dy1 C3 52.8(2) . . ?
C5 Dy1 C20 138.4(3) . . ?
C5 Dy1 C21 130.2(3) . . ?
C5 Dy1 C22 141.6(2) . . ?
C5 Dy1 C23 166.4(3) . . ?
C5 Dy1 C24 161.7(3) . . ?
C20 Dy1 C1 112.0(3) . . ?
C20 Dy1 C2 110.3(2) . . ?
C20 Dy1 C3 134.0(3) . . ?
C20 Dy1 C21 31.7(3) . . ?
C20 Dy1 C22 52.0(2) . . ?
C20 Dy1 C24 31.2(3) . . ?
C21 Dy1 C1 120.8(3) . . ?
C21 Dy1 C2 134.9(3) . . ?
C21 Dy1 C3 164.6(3) . . ?
C21 Dy1 C22 31.3(3) . . ?
C22 Dy1 C2 162.1(2) . . ?
C22 Dy1 C3 158.2(2) . . ?
C23 Dy1 C1 161.9(3) . . ?
C23 Dy1 C2 138.6(2) . . ?
C23 Dy1 C3 129.5(2) . . ?
C23 Dy1 C20 52.3(2) . . ?
C23 Dy1 C21 52.2(2) . . ?
C23 Dy1 C22 31.6(2) . . ?
C23 Dy1 C24 31.9(2) . . ?
C24 Dy1 C1 130.0(3) . . ?
C24 Dy1 C2 112.0(2) . . ?
C24 Dy1 C3 119.6(2) . . ?
C24 Dy1 C21 52.0(3) . . ?
C24 Dy1 C22 52.1(2) . . ?
C2 C1 Dy1 77.3(4) . . ?
C2 C1 C5 108.9(7) . . ?
C2 C1 C6 126.6(8) . . ?
C5 C1 Dy1 71.2(4) . . ?
C5 C1 C6 124.3(9) . . ?
C6 C1 Dy1 122.1(6) . . ?
C1 C2 Dy1 71.9(4) . . ?
C1 C2 C3 107.6(7) . . ?
C1 C2 C8 128.1(8) . . ?
C3 C2 Dy1 72.0(4) . . ?
C3 C2 C8 123.6(8) . . ?
C8 C2 Dy1 129.6(6) . . ?
C2 C3 Dy1 76.8(4) . . ?
C2 C3 C11 123.7(7) . . ?
C4 C3 Dy1 70.7(4) . . ?
C4 C3 C2 107.9(6) . . ?
C4 C3 C11 127.9(8) . . ?
C11 C3 Dy1 125.1(6) . . ?
C3 C4 Dy1 77.5(4) . . ?
C3 C4 C5 107.8(7) . . ?
C3 C4 C14 125.2(8) . . ?
C5 C4 Dy1 73.9(4) . . ?
C5 C4 C14 127.0(8) . . ?
C14 C4 Dy1 112.5(6) . . ?
C1 C5 Dy1 77.1(5) . . ?
C1 C5 C4 107.8(7) . . ?
C1 C5 C17 126.3(9) . . ?
C4 C5 Dy1 73.5(4) . . ?
C4 C5 C17 125.8(9) . . ?
C17 C5 Dy1 113.7(6) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C1 111.5(10) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8 103.7 . . ?
C9 C8 C2 109.9(8) . . ?
C9 C8 H8 103.7 . . ?
C10 C8 C2 119.6(10) . . ?
C10 C8 H8 103.7 . . ?
C10 C8 C9 114.1(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 103.4 . . ?
C12 C11 C3 111.5(10) . . ?
C12 C11 H11 103.4 . . ?
C13 C11 C3 117.1(8) . . ?
C13 C11 H11 103.4 . . ?
C13 C11 C12 115.8(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14 98.7 . . ?
C15 C14 C4 118.3(11) . . ?
C15 C14 H14 98.7 . . ?
C15 C14 C16 121.8(11) . . ?
C16 C14 C4 113.2(8) . . ?
C16 C14 H14 98.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17 94.6 . . ?
C18 C17 C5 116.5(9) . . ?
C18 C17 H17 94.6 . . ?
C19 C17 C5 117.9(10) . . ?
C19 C17 H17 94.6 . . ?
C19 C17 C18 123.7(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Dy1 74.6(4) . . ?
C21 C20 C25 124.8(9) . . ?
C24 C20 Dy1 74.4(4) . . ?
C24 C20 C21 108.3(7) . . ?
C24 C20 C25 126.3(9) . . ?
C25 C20 Dy1 124.6(6) . . ?
C20 C21 Dy1 73.8(5) . . ?
C20 C21 C27 127.8(9) . . ?
C22 C21 Dy1 74.4(4) . . ?
C22 C21 C20 107.8(7) . . ?
C22 C21 C27 124.3(9) . . ?
C27 C21 Dy1 121.0(6) . . ?
C21 C22 Dy1 74.4(4) . . ?
C21 C22 C23 108.5(7) . . ?
C21 C22 C30 129.3(8) . . ?
C23 C22 Dy1 73.7(4) . . ?
C23 C22 C30 121.4(8) . . ?
C30 C22 Dy1 126.2(5) . . ?
C22 C23 Dy1 74.7(4) . . ?
C22 C23 C24 107.2(7) . . ?
C22 C23 C33 131.1(8) . . ?
C24 C23 Dy1 74.2(4) . . ?
C24 C23 C33 121.1(8) . . ?
C33 C23 Dy1 123.8(5) . . ?
C20 C24 Dy1 74.4(4) . . ?
C20 C24 C23 108.2(7) . . ?
C20 C24 C36 125.5(9) . . ?
C23 C24 Dy1 74.0(4) . . ?
C23 C24 C36 126.2(9) . . ?
C36 C24 Dy1 120.1(6) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C20 110.6(9) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27 104.4 . . ?
C28 C27 C21 113.5(8) . . ?
C28 C27 H27 104.4 . . ?
C28 C27 C29 115.7(11) . . ?
C29 C27 C21 112.7(10) . . ?
C29 C27 H27 104.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 103.6 . . ?
C31 C30 C22 111.2(7) . . ?
C31 C30 H30 103.6 . . ?
C32 C30 C22 119.0(8) . . ?
C32 C30 H30 103.6 . . ?
C32 C30 C31 113.6(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33 103.2 . . ?
C34 C33 C23 111.2(7) . . ?
C34 C33 H33 103.2 . . ?
C35 C33 C23 118.5(8) . . ?
C35 C33 H33 103.2 . . ?
C35 C33 C34 115.1(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 H36 98.5 . . ?
C24 C36 H36A 103.0 . . ?
C24 C36 C38A 122.1(14) . . ?
C37 C36 C24 115.6(8) . . ?
C37 C36 H36 98.5 . . ?
C37 C36 H36A 103.0 . . ?
C37 C36 C38A 107.3(14) . . ?
C38 C36 C24 114.0(10) . . ?
C38 C36 H36 98.5 . . ?
C38 C36 C37 124.0(12) . . ?
C38A C36 H36A 103.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C12B C11B B1 116.9(7) . . ?
C16B C11B C12B 114.9(8) . . ?
C16B C11B B1 128.0(8) . . ?
F12B C12B C11B 121.1(7) . . ?
F12B C12B C13B 116.4(9) . . ?
C13B C12B C11B 122.5(10) . . ?
F13B C13B C12B 120.8(12) . . ?
C14B C13B F13B 120.1(11) . . ?
C14B C13B C12B 119.1(11) . . ?
C13B C14B F14B 121.9(12) . . ?
C13B C14B C15B 123.4(10) . . ?
C15B C14B F14B 114.6(12) . . ?
F15B C15B C14B 125.4(11) . . ?
F15B C15B C16B 118.1(11) . . ?
C14B C15B C16B 116.5(9) . . ?
F16B C16B C15B 114.9(9) . . ?
C11B C16B F16B 121.6(8) . . ?
C11B C16B C15B 123.5(10) . . ?
C22B C21B B1 118.9(7) . . ?
C26B C21B C22B 112.9(7) . . ?
C26B C21B B1 127.9(7) . . ?
F22B C22B C21B 118.7(6) . . ?
C23B C22B F22B 116.1(7) . . ?
C23B C22B C21B 125.2(8) . . ?
F23B C23B C22B 120.7(8) . . ?
F23B C23B C24B 120.2(8) . . ?
C24B C23B C22B 119.1(8) . . ?
F24B C24B C23B 120.6(8) . . ?
F24B C24B C25B 119.9(9) . . ?
C23B C24B C25B 119.5(7) . . ?
F25B C25B C24B 120.7(8) . . ?
F25B C25B C26B 119.8(8) . . ?
C24B C25B C26B 119.4(8) . . ?
F26B C26B C21B 121.2(6) . . ?
F26B C26B C25B 115.0(7) . . ?
C21B C26B C25B 123.7(8) . . ?
C32B C31B C36B 113.7(7) . . ?
C32B C31B B1 119.3(7) . . ?
C36B C31B B1 126.7(6) . . ?
F32B C32B C31B 119.3(7) . . ?
F32B C32B C33B 116.6(7) . . ?
C31B C32B C33B 124.0(8) . . ?
F33B C33B C32B 119.9(10) . . ?
F33B C33B C34B 120.8(8) . . ?
C34B C33B C32B 119.3(8) . . ?
C33B C34B F34B 120.2(10) . . ?
C35B C34B F34B 120.2(10) . . ?
C35B C34B C33B 119.5(8) . . ?
F35B C35B C36B 119.4(9) . . ?
C34B C35B F35B 120.0(8) . . ?
C34B C35B C36B 120.6(9) . . ?
F36B C36B C31B 121.9(6) . . ?
F36B C36B C35B 115.2(8) . . ?
C35B C36B C31B 122.8(8) . . ?
C42B C41B B1 118.1(6) . . ?
C46B C41B C42B 112.9(7) . . ?
C46B C41B B1 128.8(7) . . ?
F42B C42B C41B 119.8(6) . . ?
F42B C42B C43B 115.5(7) . . ?
C41B C42B C43B 124.7(8) . . ?
F43B C43B C42B 120.1(8) . . ?
C44B C43B F43B 120.5(7) . . ?
C44B C43B C42B 119.3(8) . . ?
F44B C44B C43B 120.3(9) . . ?
F44B C44B C45B 120.8(8) . . ?
C43B C44B C45B 118.9(7) . . ?
F45B C45B C44B 119.4(7) . . ?
F45B C45B C46B 120.8(9) . . ?
C44B C45B C46B 119.8(8) . . ?
F46B C46B C41B 121.3(7) . . ?
F46B C46B C45B 114.4(7) . . ?
C41B C46B C45B 124.3(8) . . ?
C11B B1 C21B 114.0(6) . . ?
C11B B1 C31B 102.6(6) . . ?
C11B B1 C41B 112.7(6) . . ?
C31B B1 C21B 112.9(6) . . ?
C41B B1 C21B 102.0(5) . . ?
C41B B1 C31B 113.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tg_rm_6_31
_database_code_depnum_ccdc_archive 'CCDC 1865387'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_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_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.5863(17)
_cell_length_b                   14.4989(15)
_cell_length_c                   22.708(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0586(16)
_cell_angle_gamma                90
_cell_volume                     5461.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.271
_cell_measurement_theta_min      2.456
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0820 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.8433. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61686
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.228
_diffrn_ambient_temperature      99.66
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                19061
_reflns_number_total             19909
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         5.009
_refine_diff_density_min         -4.052
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         19909
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+64.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_vrf_PLAT342_tg_rm_6_31          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03094 Ang.  
RESPONSE: The low bond precision is due to
twinning and pseudo-symmetry of the crystal.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.29(3)
 0.289(19) 0.212(19) 0.209(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C41-C40 = C40-C42
 1.54 with sigma of 0.02
4. Rigid bond restraints
 C36, C37, C40, C41, C42, C43, C44, C45, C35, C39, C49, C51, C50, C38, C46,
 C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(B2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C41B) = Uanis(C42B) = Uanis(C43B) = Uanis(C44B) = Uanis(C45B) =
Uanis(C46B)
Uanis(C81B) = Uanis(C82B) = Uanis(C83B) = Uanis(C84B) = Uanis(C85B) =
Uanis(C86B)
Uanis(C61B) = Uanis(C62B) = Uanis(C63B) = Uanis(C64B) = Uanis(C65B) =
Uanis(C66B)
Uanis(C11B) = Uanis(C12B) = Uanis(C13B) = Uanis(C14B) = Uanis(C15B) =
Uanis(C16B)
Uanis(C21B) = Uanis(C22B) = Uanis(C23B) = Uanis(C24B) = Uanis(C25B) =
Uanis(C26B)
Uanis(F12B) = Uanis(F13B) = Uanis(F14B) = Uanis(F15B) = Uanis(F16B)
Uanis(F22B) = Uanis(F23B) = Uanis(F24B) = Uanis(F25B) = Uanis(F26B)
Uanis(F32B) = Uanis(F33B) = Uanis(F34B) = Uanis(F35B) = Uanis(F36B)
Uanis(F42B) = Uanis(F43B) = Uanis(F44B) = Uanis(F45B) = Uanis(F46B)
Uanis(F52B) = Uanis(F53B) = Uanis(F54B) = Uanis(F55B) = Uanis(F56B)
Uanis(F62B) = Uanis(F63B) = Uanis(F64B) = Uanis(F65B) = Uanis(F66B)
Uanis(F72B) = Uanis(F73B) = Uanis(F74B) = Uanis(F75B) = Uanis(F76B)
Uanis(F82B) = Uanis(F83B) = Uanis(F84B) = Uanis(F85B) = Uanis(F86B)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C7) = Uanis(C8) = Uanis(C10) = Uanis(C11) = Uanis(C13) = Uanis(C14) =
Uanis(C16) = Uanis(C17)
Uanis(C27) = Uanis(C28) = Uanis(C30) = Uanis(C31) = Uanis(C33) = Uanis(C34) =
Uanis(C24) = Uanis(C25)
Uanis(C9) = Uanis(C12) = Uanis(C15) = Uanis(C6)
Uanis(C26) = Uanis(C29) = Uanis(C32) = Uanis(C23)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22)
Uanis(C61) = Uanis(C62) = Uanis(C64) = Uanis(C65) = Uanis(C58) = Uanis(C59) =
Uanis(C67) = Uanis(C68)
Uanis(C63) = Uanis(C60) = Uanis(C57) = Uanis(C66)
Uanis(C49) = Uanis(C46) = Uanis(C43) = Uanis(C40)
Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56)
Uanis(C42) = Uanis(C41) = Uanis(C45) = Uanis(C44) = Uanis(C47) = Uanis(C48) =
Uanis(C51) = Uanis(C50)
Uanis(C51B) = Uanis(C52B) = Uanis(C53B) = Uanis(C54B) = Uanis(C55B) =
Uanis(C56B)
Uanis(C71B) = Uanis(C72B) = Uanis(C73B) = Uanis(C74B) = Uanis(C75B) =
Uanis(C76B)
6. Rigid body (RIGU) restrains
 C31B, C32B, C33B, C34B, C35B, C36B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C23(H23), C26(H26), C29(H29), C32(H32),
 C40(H40), C43(H43), C46(H46), C49(H49), C57(H57), C60(H60), C63(H63), C66(H66)
7.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18), C35(H35), C52(H52)
7.d Fitted hexagon refined as free rotating group:
 C11B(C12B,C13B,C14B,C15B,C16B), C21B(C22B,C23B,C24B,C25B,C26B), C31B(C32B,
 C33B,C34B,C35B,C36B), C41B(C42B,C43B,C44B,C45B,C46B), C51B(C52B,C53B,C54B,C55B,
 C56B), C61B(C62B,C63B,C64B,C65B,C66B), C71B(C72B,C73B,C74B,C75B,C76B),
 C81B(C82B,C83B,C84B,C85B,C86B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25575(5) 0.28152(4) 0.07702(5) 0.01522(16) Uani 1 1 d . . . . .
C1 C 0.2612(12) 0.3252(17) 0.1880(10) 0.016(2) Uani 1 1 d . . . . .
H1 H 0.2625 0.3884 0.1992 0.020 Uiso 1 1 calc R . . . .
C2 C 0.3287(10) 0.2717(19) 0.1770(9) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.3014(12) 0.1787(17) 0.1631(10) 0.016(2) Uani 1 1 d . . . . .
C4 C 0.2138(13) 0.1822(17) 0.1689(10) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.1916(10) 0.274(2) 0.1804(9) 0.016(2) Uani 1 1 d . . . . .
C6 C 0.4137(15) 0.3022(18) 0.1918(13) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.4494 0.2582 0.1700 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4319(14) 0.286(3) 0.2554(11) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.4144 0.2234 0.2664 0.060 Uiso 1 1 calc R . . . .
H7B H 0.4900 0.2917 0.2621 0.060 Uiso 1 1 calc R . . . .
H7C H 0.4031 0.3311 0.2795 0.060 Uiso 1 1 calc R . . . .
C8 C 0.4376(18) 0.394(2) 0.1705(15) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.4239 0.4000 0.1287 0.060 Uiso 1 1 calc R . . . .
H8B H 0.4089 0.4416 0.1930 0.060 Uiso 1 1 calc R . . . .
H8C H 0.4959 0.4022 0.1757 0.060 Uiso 1 1 calc R . . . .
C9 C 0.3479(16) 0.090(2) 0.1572(13) 0.032(3) Uani 1 1 d . . . . .
H9 H 0.3059 0.0405 0.1535 0.039 Uiso 1 1 calc R . . . .
C10 C 0.3945(16) 0.065(2) 0.2091(14) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.3598 0.0676 0.2440 0.060 Uiso 1 1 calc R . . . .
H10B H 0.4154 0.0019 0.2046 0.060 Uiso 1 1 calc R . . . .
H10C H 0.4395 0.1078 0.2138 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3900(16) 0.089(2) 0.1021(13) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.3529 0.1067 0.0704 0.060 Uiso 1 1 calc R . . . .
H11B H 0.4349 0.1327 0.1037 0.060 Uiso 1 1 calc R . . . .
H11C H 0.4109 0.0268 0.0944 0.060 Uiso 1 1 calc R . . . .
C12 C 0.1539(16) 0.106(2) 0.1521(14) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.1020 0.1406 0.1502 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1376(15) 0.038(2) 0.2056(12) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.0993 -0.0096 0.1936 0.060 Uiso 1 1 calc R . . . .
H13B H 0.1884 0.0095 0.2178 0.060 Uiso 1 1 calc R . . . .
H13C H 0.1151 0.0734 0.2386 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1635(16) 0.074(2) 0.0876(13) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.1243 0.0257 0.0789 0.060 Uiso 1 1 calc R . . . .
H14B H 0.1542 0.1270 0.0614 0.060 Uiso 1 1 calc R . . . .
H14C H 0.2182 0.0507 0.0816 0.060 Uiso 1 1 calc R . . . .
C15 C 0.1070(15) 0.3038(18) 0.1979(13) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.0681 0.2640 0.1758 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0968(14) 0.283(3) 0.2637(11) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.0426 0.3012 0.2763 0.060 Uiso 1 1 calc R . . . .
H16B H 0.1041 0.2167 0.2705 0.060 Uiso 1 1 calc R . . . .
H16C H 0.1371 0.3174 0.2863 0.060 Uiso 1 1 calc R . . . .
C17 C 0.0885(16) 0.406(2) 0.1817(12) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.0335 0.4209 0.1939 0.060 Uiso 1 1 calc R . . . .
H17B H 0.1267 0.4462 0.2020 0.060 Uiso 1 1 calc R . . . .
H17C H 0.0936 0.4138 0.1391 0.060 Uiso 1 1 calc R . . . .
C18 C 0.1849(13) 0.4252(16) 0.0329(11) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.1439 0.4561 0.0543 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2675(12) 0.4471(18) 0.0353(11) 0.019(2) Uani 1 1 d . . . . .
C20 C 0.3068(13) 0.3901(18) -0.0048(11) 0.019(2) Uani 1 1 d . . . . .
C21 C 0.2461(16) 0.3307(16) -0.0300(10) 0.019(2) Uani 1 1 d . . . . .
C22 C 0.1720(13) 0.3530(17) -0.0049(11) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.3079(12) 0.5377(13) 0.0652(9) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.3632 0.5235 0.0803 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3115(13) 0.6138(16) 0.0159(10) 0.0276(17) Uani 1 1 d . . . . .
H24A H 0.3461 0.5924 -0.0164 0.041 Uiso 1 1 calc R . . . .
H24B H 0.2571 0.6254 0.0008 0.041 Uiso 1 1 calc R . . . .
H24C H 0.3336 0.6709 0.0324 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2533(14) 0.5726(17) 0.1155(10) 0.0276(17) Uani 1 1 d . . . . .
H25A H 0.2506 0.5257 0.1465 0.041 Uiso 1 1 calc R . . . .
H25B H 0.2756 0.6298 0.1317 0.041 Uiso 1 1 calc R . . . .
H25C H 0.1990 0.5843 0.1001 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3990(15) 0.3895(16) -0.0097(10) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.4218 0.4416 0.0139 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4257(12) 0.3994(17) -0.0756(14) 0.0276(17) Uani 1 1 d . . . . .
H27A H 0.4847 0.3989 -0.0779 0.041 Uiso 1 1 calc R . . . .
H27B H 0.4039 0.3479 -0.0985 0.041 Uiso 1 1 calc R . . . .
H27C H 0.4052 0.4577 -0.0915 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4321(13) 0.2961(18) 0.0145(12) 0.0276(17) Uani 1 1 d . . . . .
H28A H 0.4910 0.2955 0.0114 0.041 Uiso 1 1 calc R . . . .
H28B H 0.4164 0.2891 0.0558 0.041 Uiso 1 1 calc R . . . .
H28C H 0.4097 0.2451 -0.0086 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2630(12) 0.2585(13) -0.0745(11) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.3228 0.2614 -0.0800 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2299(11) 0.2689(19) -0.1355(11) 0.0276(17) Uani 1 1 d . . . . .
H30A H 0.2463 0.2159 -0.1595 0.041 Uiso 1 1 calc R . . . .
H30B H 0.1709 0.2718 -0.1338 0.041 Uiso 1 1 calc R . . . .
H30C H 0.2509 0.3257 -0.1532 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2480(15) 0.1606(18) -0.0478(11) 0.0276(17) Uani 1 1 d . . . . .
H31A H 0.2593 0.1135 -0.0777 0.041 Uiso 1 1 calc R . . . .
H31B H 0.2836 0.1514 -0.0139 0.041 Uiso 1 1 calc R . . . .
H31C H 0.1917 0.1555 -0.0352 0.041 Uiso 1 1 calc R . . . .
C32 C 0.0896(15) 0.3225(17) -0.0284(10) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.0971 0.2640 -0.0511 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0541(13) 0.3888(16) -0.0664(11) 0.0276(17) Uani 1 1 d . . . . .
H33A H 0.0905 0.4011 -0.0994 0.041 Uiso 1 1 calc R . . . .
H33B H 0.0027 0.3651 -0.0814 0.041 Uiso 1 1 calc R . . . .
H33C H 0.0446 0.4461 -0.0445 0.041 Uiso 1 1 calc R . . . .
C34 C 0.0352(13) 0.3033(17) 0.0217(11) 0.0276(17) Uani 1 1 d . . . . .
H34A H 0.0601 0.2574 0.0477 0.041 Uiso 1 1 calc R . . . .
H34B H 0.0257 0.3603 0.0438 0.041 Uiso 1 1 calc R . . . .
H34C H -0.0162 0.2794 0.0069 0.041 Uiso 1 1 calc R . . . .
Dy2 Dy 0.75921(11) 0.90275(5) 0.42314(6) 0.0473(4) Uani 1 1 d . . . . .
C35 C 0.6900(19) 0.753(2) 0.4634(11) 0.040(5) Uani 1 1 d . U . . .
H35 H 0.6509 0.7254 0.4385 0.047 Uiso 1 1 calc R . . . .
C36 C 0.7690(18) 0.734(2) 0.4655(13) 0.040(5) Uani 1 1 d . U . . .
C37 C 0.8093(18) 0.798(2) 0.5044(15) 0.042(4) Uani 1 1 d . U . . .
C38 C 0.7414(18) 0.8519(17) 0.5305(11) 0.028(4) Uani 1 1 d . U . . .
C39 C 0.6761(19) 0.825(2) 0.5061(14) 0.043(5) Uani 1 1 d . U . . .
C40 C 0.7856(14) 0.6569(16) 0.4304(11) 0.038(3) Uani 1 1 d D U . . .
H40 H 0.8354 0.6773 0.4093 0.046 Uiso 1 1 calc R . . . .
C41 C 0.8224(17) 0.5795(18) 0.4768(11) 0.041(2) Uani 1 1 d D U . . .
H41A H 0.8357 0.5229 0.4554 0.062 Uiso 1 1 calc R . . . .
H41B H 0.8712 0.6040 0.4956 0.062 Uiso 1 1 calc R . . . .
H41C H 0.7821 0.5658 0.5071 0.062 Uiso 1 1 calc R . . . .
C42 C 0.7413(17) 0.613(2) 0.3839(12) 0.041(2) Uani 1 1 d D U . . .
H42A H 0.7720 0.5600 0.3691 0.062 Uiso 1 1 calc R . . . .
H42B H 0.6892 0.5916 0.3990 0.062 Uiso 1 1 calc R . . . .
H42C H 0.7324 0.6569 0.3518 0.062 Uiso 1 1 calc R . . . .
C43 C 0.8980(15) 0.799(2) 0.5175(12) 0.038(3) Uani 1 1 d . U . . .
H43 H 0.9198 0.7483 0.4921 0.046 Uiso 1 1 calc R . . . .
C44 C 0.9262(14) 0.775(2) 0.5745(15) 0.041(2) Uani 1 1 d . U . . .
H44A H 0.9851 0.7796 0.5755 0.062 Uiso 1 1 calc R . . . .
H44B H 0.9032 0.8180 0.6034 0.062 Uiso 1 1 calc R . . . .
H44C H 0.9096 0.7122 0.5839 0.062 Uiso 1 1 calc R . . . .
C45 C 0.9348(18) 0.893(2) 0.4871(15) 0.041(2) Uani 1 1 d . U . . .
H45A H 0.9108 0.9016 0.4481 0.062 Uiso 1 1 calc R . . . .
H45B H 0.9221 0.9463 0.5120 0.062 Uiso 1 1 calc R . . . .
H45C H 0.9934 0.8871 0.4833 0.062 Uiso 1 1 calc R . . . .
C46 C 0.7655(14) 0.9337(19) 0.5744(16) 0.038(3) Uani 1 1 d . U . . .
H46 H 0.8251 0.9347 0.5812 0.046 Uiso 1 1 calc R . . . .
C47 C 0.7211(17) 0.915(2) 0.6312(14) 0.041(2) Uani 1 1 d . U . . .
H47A H 0.7400 0.8570 0.6482 0.062 Uiso 1 1 calc R . . . .
H47B H 0.7315 0.9656 0.6590 0.062 Uiso 1 1 calc R . . . .
H47C H 0.6631 0.9113 0.6233 0.062 Uiso 1 1 calc R . . . .
C48 C 0.7369(17) 1.025(2) 0.5466(14) 0.041(2) Uani 1 1 d . U . . .
H48A H 0.7663 1.0363 0.5099 0.062 Uiso 1 1 calc R . . . .
H48B H 0.6790 1.0219 0.5384 0.062 Uiso 1 1 calc R . . . .
H48C H 0.7473 1.0762 0.5741 0.062 Uiso 1 1 calc R . . . .
C49 C 0.5907(16) 0.863(2) 0.5197(13) 0.038(3) Uani 1 1 d . U . . .
H49 H 0.5975 0.9211 0.5430 0.046 Uiso 1 1 calc R . . . .
C50 C 0.5466(14) 0.782(2) 0.5654(12) 0.041(2) Uani 1 1 d . U . . .
H50A H 0.5826 0.7692 0.5986 0.062 Uiso 1 1 calc R . . . .
H50B H 0.4952 0.8060 0.5801 0.062 Uiso 1 1 calc R . . . .
H50C H 0.5370 0.7251 0.5432 0.062 Uiso 1 1 calc R . . . .
C51 C 0.5395(18) 0.884(2) 0.4703(13) 0.041(2) Uani 1 1 d . U . . .
H51A H 0.4876 0.9071 0.4845 0.062 Uiso 1 1 calc R . . . .
H51B H 0.5654 0.9305 0.4455 0.062 Uiso 1 1 calc R . . . .
H51C H 0.5307 0.8275 0.4471 0.062 Uiso 1 1 calc R . . . .
C52 C 0.7642(14) 0.8558(19) 0.3144(11) 0.024(2) Uani 1 1 d . . . . .
H52 H 0.7658 0.7912 0.3078 0.029 Uiso 1 1 calc R . . . .
C53 C 0.8336(14) 0.913(2) 0.3195(11) 0.024(2) Uani 1 1 d . . . . .
C54 C 0.7947(14) 1.0061(18) 0.3313(11) 0.024(2) Uani 1 1 d . . . . .
C55 C 0.7087(14) 0.9993(18) 0.3372(11) 0.024(2) Uani 1 1 d . . . . .
C56 C 0.6899(14) 0.910(2) 0.3208(11) 0.024(2) Uani 1 1 d . . . . .
C57 C 0.9175(14) 0.8914(17) 0.3061(12) 0.025(3) Uani 1 1 d . . . . .
H57 H 0.9543 0.9389 0.3232 0.030 Uiso 1 1 calc R . . . .
C58 C 0.9262(16) 0.8876(19) 0.2377(12) 0.037(2) Uani 1 1 d . . . . .
H58A H 0.9822 0.8729 0.2274 0.056 Uiso 1 1 calc R . . . .
H58B H 0.8904 0.8399 0.2218 0.056 Uiso 1 1 calc R . . . .
H58C H 0.9116 0.9475 0.2209 0.056 Uiso 1 1 calc R . . . .
C59 C 0.9401(16) 0.794(2) 0.3286(13) 0.037(2) Uani 1 1 d . . . . .
H59A H 0.9966 0.7812 0.3191 0.056 Uiso 1 1 calc R . . . .
H59B H 0.9325 0.7914 0.3714 0.056 Uiso 1 1 calc R . . . .
H59C H 0.9054 0.7482 0.3096 0.056 Uiso 1 1 calc R . . . .
C60 C 0.8457(14) 1.0908(18) 0.3465(12) 0.025(3) Uani 1 1 d . . . . .
H60 H 0.8051 1.1385 0.3579 0.030 Uiso 1 1 calc R . . . .
C61 C 0.8845(16) 1.1298(19) 0.2913(13) 0.037(2) Uani 1 1 d . . . . .
H61A H 0.9170 1.1839 0.3016 0.056 Uiso 1 1 calc R . . . .
H61B H 0.9192 1.0828 0.2734 0.056 Uiso 1 1 calc R . . . .
H61C H 0.8424 1.1477 0.2632 0.056 Uiso 1 1 calc R . . . .
C62 C 0.9025(16) 1.0858(19) 0.3999(13) 0.037(2) Uani 1 1 d . . . . .
H62A H 0.8734 1.0601 0.4337 0.056 Uiso 1 1 calc R . . . .
H62B H 0.9486 1.0462 0.3905 0.056 Uiso 1 1 calc R . . . .
H62C H 0.9217 1.1479 0.4096 0.056 Uiso 1 1 calc R . . . .
C63 C 0.6506(15) 1.0782(18) 0.3454(13) 0.025(3) Uani 1 1 d . . . . .
H63 H 0.5956 1.0513 0.3400 0.030 Uiso 1 1 calc R . . . .
C64 C 0.6563(16) 1.1533(18) 0.3032(11) 0.037(2) Uani 1 1 d . . . . .
H64A H 0.6159 1.2004 0.3127 0.056 Uiso 1 1 calc R . . . .
H64B H 0.7103 1.1806 0.3051 0.056 Uiso 1 1 calc R . . . .
H64C H 0.6464 1.1296 0.2634 0.056 Uiso 1 1 calc R . . . .
C65 C 0.6545(16) 1.111(2) 0.4097(13) 0.037(2) Uani 1 1 d . . . . .
H65A H 0.6504 1.0570 0.4359 0.056 Uiso 1 1 calc R . . . .
H65B H 0.7057 1.1423 0.4168 0.056 Uiso 1 1 calc R . . . .
H65C H 0.6097 1.1529 0.4176 0.056 Uiso 1 1 calc R . . . .
C66 C 0.6056(15) 0.8751(17) 0.3061(12) 0.025(3) Uani 1 1 d . . . . .
H66 H 0.5653 0.9048 0.3327 0.030 Uiso 1 1 calc R . . . .
C67 C 0.5864(16) 0.899(2) 0.2424(12) 0.037(2) Uani 1 1 d . . . . .
H67A H 0.5323 0.8763 0.2326 0.056 Uiso 1 1 calc R . . . .
H67B H 0.5886 0.9657 0.2371 0.056 Uiso 1 1 calc R . . . .
H67C H 0.6260 0.8692 0.2165 0.056 Uiso 1 1 calc R . . . .
C68 C 0.5972(15) 0.7687(18) 0.3095(11) 0.037(2) Uani 1 1 d . . . . .
H68A H 0.6088 0.7480 0.3497 0.056 Uiso 1 1 calc R . . . .
H68B H 0.5421 0.7510 0.2987 0.056 Uiso 1 1 calc R . . . .
H68C H 0.6353 0.7400 0.2821 0.056 Uiso 1 1 calc R . . . .
F12B F 0.8988(8) 0.3628(10) 0.2613(7) 0.0295(13) Uani 1 1 d . . . . .
F13B F 0.8925(8) 0.3243(9) 0.3790(6) 0.0295(13) Uani 1 1 d . . . . .
F14B F 0.7539(9) 0.3353(9) 0.4373(6) 0.0295(13) Uani 1 1 d . . . . .
F15B F 0.6108(8) 0.3826(8) 0.3775(6) 0.0295(13) Uani 1 1 d . . . . .
F16B F 0.6179(8) 0.4201(10) 0.2644(7) 0.0295(13) Uani 1 1 d . . . . .
F22B F 0.8646(8) 0.5558(13) 0.2603(7) 0.0380(18) Uani 1 1 d . . . . .
F23B F 0.9823(8) 0.6567(13) 0.2236(7) 0.0380(18) Uani 1 1 d . . . . .
F24B F 1.0259(8) 0.6508(13) 0.1031(7) 0.0380(18) Uani 1 1 d . . . . .
F25B F 0.9538(8) 0.5319(12) 0.0303(8) 0.0380(18) Uani 1 1 d . . . . .
F26B F 0.8352(8) 0.4223(13) 0.0678(8) 0.0380(18) Uani 1 1 d . . . . .
F32B F 0.9190(7) 0.3057(10) 0.1443(7) 0.0281(13) Uani 1 1 d . . . . .
F33B F 0.9285(7) 0.1333(9) 0.1144(6) 0.0281(13) Uani 1 1 d . . . . .
F34B F 0.7916(7) 0.0240(10) 0.1137(6) 0.0281(13) Uani 1 1 d . . . . .
F35B F 0.6468(8) 0.1014(10) 0.1475(7) 0.0281(13) Uani 1 1 d . . . . .
F36B F 0.6387(6) 0.2781(14) 0.1794(6) 0.0281(13) Uani 1 1 d . . . . .
F42B F 0.6951(7) 0.5801(12) 0.2292(7) 0.0323(15) Uani 1 1 d . . . . .
F43B F 0.5761(7) 0.6793(11) 0.1802(6) 0.0323(15) Uani 1 1 d . . . . .
F44B F 0.5054(7) 0.6189(10) 0.0751(6) 0.0323(15) Uani 1 1 d . . . . .
F45B F 0.5597(8) 0.4753(11) 0.0247(6) 0.0323(15) Uani 1 1 d . . . . .
F46B F 0.6752(7) 0.3709(12) 0.0711(8) 0.0323(15) Uani 1 1 d . . . . .
C11B C 0.7587(8) 0.3969(12) 0.2597(4) 0.023(2) Uani 1 1 d . . . . .
C12B C 0.8313(6) 0.3842(12) 0.2893(5) 0.023(2) Uani 1 1 d G . . . .
C13B C 0.8315(6) 0.3641(11) 0.3491(5) 0.023(2) Uani 1 1 d G . . . .
C14B C 0.7590(7) 0.3566(11) 0.3794(4) 0.023(2) Uani 1 1 d G . . . .
C15B C 0.6864(6) 0.3693(12) 0.3499(6) 0.023(2) Uani 1 1 d G . . . .
C16B C 0.6863(6) 0.3894(12) 0.2900(5) 0.023(2) Uani 1 1 d G . . . .
C21B C 0.8458(7) 0.4819(9) 0.1668(6) 0.0194(19) Uani 1 1 d . . . . .
C22B C 0.8830(8) 0.5416(10) 0.2062(5) 0.0194(19) Uani 1 1 d G . . . .
C23B C 0.9442(8) 0.5998(9) 0.1871(5) 0.0194(19) Uani 1 1 d G . . . .
C24B C 0.9682(7) 0.5982(9) 0.1284(6) 0.0194(19) Uani 1 1 d G . . . .
C25B C 0.9310(8) 0.5385(10) 0.0890(5) 0.0194(19) Uani 1 1 d G . . . .
C26B C 0.8697(8) 0.4804(10) 0.1081(6) 0.0194(19) Uani 1 1 d G . . . .
C31B C 0.7789(7) 0.2993(8) 0.1620(6) 0.018(3) Uani 1 1 d . U . . .
C32B C 0.8519(6) 0.2615(10) 0.1442(7) 0.025(4) Uani 1 1 d G U . . .
C33B C 0.8559(7) 0.1691(10) 0.1279(7) 0.023(3) Uani 1 1 d G U . . .
C34B C 0.7870(9) 0.1147(8) 0.1296(8) 0.032(4) Uani 1 1 d G U . . .
C35B C 0.7140(7) 0.1525(10) 0.1475(9) 0.030(4) Uani 1 1 d G U . . .
C36B C 0.7100(6) 0.2448(10) 0.1637(7) 0.025(4) Uani 1 1 d G U . . .
C41B C 0.6854(8) 0.4679(10) 0.1537(7) 0.027(2) Uani 1 1 d . . . . .
C42B C 0.6596(9) 0.5483(11) 0.1812(6) 0.027(2) Uani 1 1 d G . . . .
C43B C 0.5991(9) 0.6014(9) 0.1558(7) 0.027(2) Uani 1 1 d G . . . .
C44B C 0.5643(8) 0.5741(10) 0.1029(7) 0.027(2) Uani 1 1 d G . . . .
C45B C 0.5900(8) 0.4937(11) 0.0754(6) 0.027(2) Uani 1 1 d G . . . .
C46B C 0.6505(9) 0.4406(9) 0.1008(7) 0.027(2) Uani 1 1 d G . . . .
B1 B 0.7687(12) 0.416(2) 0.1849(11) 0.019(6) Uani 1 1 d . U . . .
F52B F 0.1827(12) 0.6088(14) 0.2653(10) 0.066(3) Uani 1 1 d . . . . .
F53B F 0.0625(12) 0.5104(14) 0.3113(9) 0.066(3) Uani 1 1 d . . . . .
F54B F 0.0008(12) 0.5566(13) 0.4140(9) 0.066(3) Uani 1 1 d . . . . .
F55B F 0.0623(13) 0.7242(13) 0.4782(10) 0.066(3) Uani 1 1 d . . . . .
F56B F 0.1769(13) 0.8193(14) 0.4290(12) 0.066(3) Uani 1 1 d . . . . .
F62B F 0.3369(12) 0.7558(12) 0.4321(10) 0.055(2) Uani 1 1 d . . . . .
F63B F 0.4474(12) 0.6434(12) 0.4685(9) 0.055(2) Uani 1 1 d . . . . .
F64B F 0.5265(12) 0.5308(13) 0.3893(8) 0.055(2) Uani 1 1 d . . . . .
F65B F 0.4728(12) 0.5227(13) 0.2795(9) 0.055(2) Uani 1 1 d . . . . .
F66B F 0.3542(12) 0.6340(12) 0.2393(9) 0.055(2) Uani 1 1 d . . . . .
F72B F 0.1299(17) 0.9047(16) 0.3233(12) 0.086(4) Uani 1 1 d . . . . .
F73B F 0.1353(17) 1.0790(14) 0.3574(12) 0.086(4) Uani 1 1 d . . . . .
F74B F 0.2668(16) 1.1567(12) 0.3831(10) 0.086(4) Uani 1 1 d . . . . .
F75B F 0.4087(16) 1.0581(13) 0.3800(11) 0.086(4) Uani 1 1 d . . . . .
F76B F 0.4141(18) 0.8772(14) 0.3535(13) 0.086(4) Uani 1 1 d . . . . .
F82B F 0.3997(12) 0.8130(17) 0.2328(9) 0.069(3) Uani 1 1 d . . . . .
F83B F 0.4014(11) 0.8280(15) 0.1227(8) 0.069(3) Uani 1 1 d . . . . .
F84B F 0.2483(13) 0.8503(18) 0.0616(8) 0.069(3) Uani 1 1 d . . . . .
F85B F 0.1207(11) 0.8284(15) 0.1200(8) 0.069(3) Uani 1 1 d . . . . .
F86B F 0.1167(10) 0.776(2) 0.2366(9) 0.069(3) Uani 1 1 d . . . . .
C51B C 0.1870(10) 0.7130(13) 0.3427(9) 0.044(3) Uani 1 1 d . . . . .
C52B C 0.1536(12) 0.6366(14) 0.3150(8) 0.044(3) Uani 1 1 d G . . . .
C53B C 0.0921(11) 0.5874(12) 0.3423(9) 0.044(3) Uani 1 1 d G . . . .
C54B C 0.0642(10) 0.6146(13) 0.3973(9) 0.044(3) Uani 1 1 d G . . . .
C55B C 0.0976(11) 0.6911(14) 0.4250(8) 0.044(3) Uani 1 1 d G . . . .
C56B C 0.1591(11) 0.7403(12) 0.3977(9) 0.044(3) Uani 1 1 d G . . . .
C61B C 0.3435(11) 0.7048(13) 0.3362(9) 0.043(3) Uani 1 1 d . . . . .
C62B C 0.3687(11) 0.7123(13) 0.3944(9) 0.043(3) Uani 1 1 d G . . . .
C63B C 0.4285(11) 0.6542(14) 0.4159(7) 0.043(3) Uani 1 1 d G . . . .
C64B C 0.4631(10) 0.5886(13) 0.3792(8) 0.043(3) Uani 1 1 d G . . . .
C65B C 0.4380(11) 0.5811(13) 0.3210(8) 0.043(3) Uani 1 1 d G . . . .
C66B C 0.3782(11) 0.6392(15) 0.2995(7) 0.043(3) Uani 1 1 d G . . . .
C71B C 0.2700(12) 0.8832(10) 0.3370(10) 0.049(4) Uani 1 1 d . . . . .
C72B C 0.1999(10) 0.9351(13) 0.3420(11) 0.049(4) Uani 1 1 d G . . . .
C73B C 0.2042(10) 1.0277(13) 0.3574(11) 0.049(4) Uani 1 1 d G . . . .
C74B C 0.2787(12) 1.0686(10) 0.3678(10) 0.049(4) Uani 1 1 d G . . . .
C75B C 0.3489(10) 1.0167(13) 0.3628(10) 0.049(4) Uani 1 1 d G . . . .
C76B C 0.3445(10) 0.9240(13) 0.3474(11) 0.049(4) Uani 1 1 d G . . . .
C81B C 0.2603(10) 0.7874(13) 0.2407(5) 0.040(3) Uani 1 1 d . . . . .
C82B C 0.3286(8) 0.8145(12) 0.2098(7) 0.040(3) Uani 1 1 d G . . . .
C83B C 0.3228(9) 0.8367(11) 0.1504(7) 0.040(3) Uani 1 1 d G . . . .
C84B C 0.2487(11) 0.8317(11) 0.1219(5) 0.040(3) Uani 1 1 d G . . . .
C85B C 0.1804(9) 0.8045(11) 0.1528(7) 0.040(3) Uani 1 1 d G . . . .
C86B C 0.1862(8) 0.7824(13) 0.2122(7) 0.040(3) Uani 1 1 d G . . . .
B2 B 0.2650(10) 0.778(2) 0.3144(9) 0.017(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.60(2) . ?
Dy1 C2 2.58(2) . ?
Dy1 C3 2.57(2) . ?
Dy1 C4 2.63(2) . ?
Dy1 C5 2.58(2) . ?
Dy1 C18 2.59(2) . ?
Dy1 C19 2.59(2) . ?
Dy1 C20 2.58(3) . ?
Dy1 C21 2.54(2) . ?
Dy1 C22 2.54(2) . ?
C1 C2 1.39(3) . ?
C1 C5 1.38(3) . ?
C2 C3 1.46(4) . ?
C2 C6 1.51(3) . ?
C3 C4 1.46(3) . ?
C3 C9 1.51(4) . ?
C4 C5 1.41(4) . ?
C4 C12 1.54(3) . ?
C5 C15 1.52(3) . ?
C6 C7 1.50(4) . ?
C6 C8 1.47(4) . ?
C9 C10 1.45(4) . ?
C9 C11 1.43(4) . ?
C12 C13 1.58(4) . ?
C12 C14 1.54(4) . ?
C15 C16 1.53(4) . ?
C15 C17 1.55(4) . ?
C18 C19 1.41(3) . ?
C18 C22 1.37(4) . ?
C19 C20 1.39(4) . ?
C19 C23 1.62(3) . ?
C20 C21 1.44(4) . ?
C20 C26 1.53(3) . ?
C21 C22 1.39(3) . ?
C21 C29 1.48(3) . ?
C22 C32 1.53(3) . ?
C23 C24 1.57(3) . ?
C23 C25 1.54(3) . ?
C26 C27 1.57(4) . ?
C26 C28 1.56(4) . ?
C29 C30 1.50(3) . ?
C29 C31 1.56(3) . ?
C32 C33 1.42(3) . ?
C32 C34 1.48(3) . ?
Dy2 C35 2.62(3) . ?
Dy2 C36 2.64(3) . ?
Dy2 C37 2.53(3) . ?
Dy2 C38 2.56(3) . ?
Dy2 C39 2.59(3) . ?
Dy2 C52 2.56(3) . ?
Dy2 C53 2.66(2) . ?
Dy2 C54 2.63(2) . ?
Dy2 C55 2.54(3) . ?
Dy2 C56 2.59(3) . ?
C35 C36 1.34(4) . ?
C35 C39 1.44(4) . ?
C36 C37 1.44(5) . ?
C36 C40 1.40(4) . ?
C37 C38 1.50(4) . ?
C37 C43 1.50(4) . ?
C38 C39 1.28(4) . ?
C38 C46 1.60(4) . ?
C39 C49 1.55(4) . ?
C40 C41 1.66(2) . ?
C40 C42 1.44(2) . ?
C43 C44 1.42(4) . ?
C43 C45 1.65(4) . ?
C46 C47 1.51(4) . ?
C46 C48 1.55(4) . ?
C49 C50 1.73(4) . ?
C49 C51 1.44(4) . ?
C52 C53 1.42(3) . ?
C52 C56 1.47(4) . ?
C53 C54 1.52(4) . ?
C53 C57 1.46(3) . ?
C54 C55 1.44(3) . ?
C54 C60 1.53(3) . ?
C55 C56 1.38(4) . ?
C55 C63 1.51(4) . ?
C56 C66 1.52(3) . ?
C57 C58 1.56(4) . ?
C57 C59 1.55(4) . ?
C60 C61 1.52(4) . ?
C60 C62 1.54(3) . ?
C63 C64 1.45(4) . ?
C63 C65 1.54(4) . ?
C66 C67 1.52(4) . ?
C66 C68 1.55(3) . ?
F12B C12B 1.325(17) . ?
F13B C13B 1.349(16) . ?
F14B C14B 1.353(16) . ?
F15B C15B 1.416(15) . ?
F16B C16B 1.350(17) . ?
F22B C22B 1.28(2) . ?
F23B C23B 1.33(2) . ?
F24B C24B 1.353(18) . ?
F25B C25B 1.39(2) . ?
F26B C26B 1.37(2) . ?
F32B C32B 1.284(16) . ?
F33B C33B 1.347(16) . ?
F34B C34B 1.365(18) . ?
F35B C35B 1.339(17) . ?
F36B C36B 1.325(15) . ?
F42B C42B 1.320(19) . ?
F43B C43B 1.31(2) . ?
F44B C44B 1.331(16) . ?
F45B C45B 1.284(18) . ?
F46B C46B 1.28(2) . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C11B B1 1.73(3) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C21B B1 1.65(3) . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C31B B1 1.78(3) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C41B B1 1.73(2) . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
F52B C52B 1.29(3) . ?
F53B C53B 1.41(3) . ?
F54B C54B 1.40(2) . ?
F55B C55B 1.43(2) . ?
F56B C56B 1.38(3) . ?
F62B C62B 1.19(2) . ?
F63B C63B 1.24(2) . ?
F64B C64B 1.36(2) . ?
F65B C65B 1.39(2) . ?
F66B C66B 1.42(2) . ?
F72B C72B 1.31(3) . ?
F73B C73B 1.36(3) . ?
F74B C74B 1.34(2) . ?
F75B C75B 1.22(3) . ?
F76B C76B 1.35(3) . ?
F82B C82B 1.29(2) . ?
F83B C83B 1.45(2) . ?
F84B C84B 1.39(2) . ?
F85B C85B 1.29(2) . ?
F86B C86B 1.28(2) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B B2 1.72(3) . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C61B B2 1.75(3) . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C71B B2 1.62(4) . ?
C72B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C81B B2 1.68(2) . ?
C82B C83B 1.3900 . ?
C83B C84B 1.3900 . ?
C84B C85B 1.3900 . ?
C85B C86B 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 C4 51.2(7) . . ?
C2 Dy1 C1 31.1(7) . . ?
C2 Dy1 C4 52.7(7) . . ?
C2 Dy1 C5 52.4(5) . . ?
C2 Dy1 C18 126.7(8) . . ?
C2 Dy1 C19 109.8(8) . . ?
C2 Dy1 C20 121.0(7) . . ?
C3 Dy1 C1 52.8(7) . . ?
C3 Dy1 C2 32.9(8) . . ?
C3 Dy1 C4 32.6(6) . . ?
C3 Dy1 C5 53.6(7) . . ?
C3 Dy1 C18 153.2(8) . . ?
C3 Dy1 C19 142.5(7) . . ?
C3 Dy1 C20 143.6(6) . . ?
C5 Dy1 C1 30.9(7) . . ?
C5 Dy1 C4 31.4(9) . . ?
C5 Dy1 C18 101.4(8) . . ?
C5 Dy1 C19 113.7(9) . . ?
C18 Dy1 C1 101.2(8) . . ?
C18 Dy1 C4 128.8(7) . . ?
C19 Dy1 C1 97.2(8) . . ?
C19 Dy1 C4 144.9(8) . . ?
C19 Dy1 C18 31.5(7) . . ?
C20 Dy1 C1 122.6(8) . . ?
C20 Dy1 C4 173.4(8) . . ?
C20 Dy1 C5 144.7(9) . . ?
C20 Dy1 C18 51.7(7) . . ?
C20 Dy1 C19 31.2(8) . . ?
C21 Dy1 C1 149.5(7) . . ?
C21 Dy1 C2 152.7(8) . . ?
C21 Dy1 C3 155.4(8) . . ?
C21 Dy1 C4 153.8(8) . . ?
C21 Dy1 C5 149.0(7) . . ?
C21 Dy1 C18 51.4(8) . . ?
C21 Dy1 C19 52.7(8) . . ?
C21 Dy1 C20 32.7(8) . . ?
C21 Dy1 C22 31.9(8) . . ?
C22 Dy1 C1 128.9(8) . . ?
C22 Dy1 C2 157.5(8) . . ?
C22 Dy1 C3 162.4(7) . . ?
C22 Dy1 C4 131.2(7) . . ?
C22 Dy1 C5 117.2(7) . . ?
C22 Dy1 C18 30.9(8) . . ?
C22 Dy1 C19 52.8(7) . . ?
C22 Dy1 C20 53.4(7) . . ?
C2 C1 Dy1 73.5(13) . . ?
C5 C1 Dy1 73.8(13) . . ?
C5 C1 C2 111(2) . . ?
C1 C2 Dy1 75.4(12) . . ?
C1 C2 C3 107.8(17) . . ?
C1 C2 C6 123(2) . . ?
C3 C2 Dy1 73.4(11) . . ?
C3 C2 C6 127(2) . . ?
C6 C2 Dy1 128.0(16) . . ?
C2 C3 Dy1 73.7(12) . . ?
C2 C3 C4 105(2) . . ?
C2 C3 C9 130.7(18) . . ?
C4 C3 Dy1 75.9(14) . . ?
C4 C3 C9 123(2) . . ?
C9 C3 Dy1 125.4(16) . . ?
C3 C4 Dy1 71.5(14) . . ?
C3 C4 C12 127(2) . . ?
C5 C4 Dy1 72.4(13) . . ?
C5 C4 C3 108(2) . . ?
C5 C4 C12 124.1(19) . . ?
C12 C4 Dy1 111.7(16) . . ?
C1 C5 Dy1 75.3(12) . . ?
C1 C5 C4 108.1(19) . . ?
C1 C5 C15 126(2) . . ?
C4 C5 Dy1 76.2(13) . . ?
C4 C5 C15 124(2) . . ?
C15 C5 Dy1 127.5(16) . . ?
C7 C6 C2 111(2) . . ?
C8 C6 C2 116(2) . . ?
C8 C6 C7 114(2) . . ?
C10 C9 C3 114(2) . . ?
C11 C9 C3 109(2) . . ?
C11 C9 C10 117(2) . . ?
C4 C12 C13 111(2) . . ?
C4 C12 C14 112(2) . . ?
C14 C12 C13 125(3) . . ?
C5 C15 C16 108(2) . . ?
C5 C15 C17 113(2) . . ?
C16 C15 C17 113(3) . . ?
C19 C18 Dy1 74.0(14) . . ?
C22 C18 Dy1 72.4(14) . . ?
C22 C18 C19 110(2) . . ?
C18 C19 Dy1 74.4(14) . . ?
C18 C19 C23 127(2) . . ?
C20 C19 Dy1 74.0(15) . . ?
C20 C19 C18 107(2) . . ?
C20 C19 C23 124.1(19) . . ?
C23 C19 Dy1 129.0(14) . . ?
C19 C20 Dy1 74.7(14) . . ?
C19 C20 C21 107(2) . . ?
C19 C20 C26 121(2) . . ?
C21 C20 Dy1 72.0(13) . . ?
C21 C20 C26 132(2) . . ?
C26 C20 Dy1 112.1(15) . . ?
C20 C21 Dy1 75.3(14) . . ?
C20 C21 C29 124(2) . . ?
C22 C21 Dy1 74.2(14) . . ?
C22 C21 C20 108(2) . . ?
C22 C21 C29 128(2) . . ?
C29 C21 Dy1 116.4(15) . . ?
C18 C22 Dy1 76.7(14) . . ?
C18 C22 C21 107(2) . . ?
C18 C22 C32 125(2) . . ?
C21 C22 Dy1 73.9(13) . . ?
C21 C22 C32 125(2) . . ?
C32 C22 Dy1 128.7(16) . . ?
C24 C23 C19 106.6(17) . . ?
C25 C23 C19 109.4(17) . . ?
C25 C23 C24 108.7(18) . . ?
C20 C26 C27 110.6(19) . . ?
C20 C26 C28 109(2) . . ?
C28 C26 C27 108.4(19) . . ?
C21 C29 C30 119.5(18) . . ?
C21 C29 C31 110(2) . . ?
C30 C29 C31 113.1(19) . . ?
C33 C32 C22 113(2) . . ?
C33 C32 C34 110(2) . . ?
C34 C32 C22 109.2(19) . . ?
C35 Dy2 C36 29.6(10) . . ?
C35 Dy2 C53 124.0(8) . . ?
C35 Dy2 C54 147.7(8) . . ?
C36 Dy2 C53 110.3(9) . . ?
C37 Dy2 C35 52.5(10) . . ?
C37 Dy2 C36 32.3(11) . . ?
C37 Dy2 C38 34.1(10) . . ?
C37 Dy2 C39 51.9(10) . . ?
C37 Dy2 C52 122.1(10) . . ?
C37 Dy2 C53 121.8(10) . . ?
C37 Dy2 C54 147.7(9) . . ?
C37 Dy2 C55 176.3(10) . . ?
C37 Dy2 C56 145.3(10) . . ?
C38 Dy2 C35 51.6(8) . . ?
C38 Dy2 C36 52.6(9) . . ?
C38 Dy2 C39 28.7(10) . . ?
C38 Dy2 C53 155.6(9) . . ?
C38 Dy2 C54 160.4(8) . . ?
C38 Dy2 C56 144.3(8) . . ?
C39 Dy2 C35 32.0(9) . . ?
C39 Dy2 C36 50.4(9) . . ?
C39 Dy2 C53 156.0(10) . . ?
C39 Dy2 C54 160.3(9) . . ?
C52 Dy2 C35 97.6(8) . . ?
C52 Dy2 C36 95.9(9) . . ?
C52 Dy2 C38 147.5(8) . . ?
C52 Dy2 C39 127.0(10) . . ?
C52 Dy2 C53 31.6(7) . . ?
C52 Dy2 C54 51.7(8) . . ?
C52 Dy2 C56 33.1(8) . . ?
C54 Dy2 C36 143.5(9) . . ?
C54 Dy2 C53 33.2(9) . . ?
C55 Dy2 C35 125.4(8) . . ?
C55 Dy2 C36 144.3(9) . . ?
C55 Dy2 C38 148.2(9) . . ?
C55 Dy2 C39 128.5(9) . . ?
C55 Dy2 C52 54.4(9) . . ?
C55 Dy2 C53 56.1(8) . . ?
C55 Dy2 C54 32.2(6) . . ?
C55 Dy2 C56 31.1(9) . . ?
C56 Dy2 C35 98.8(8) . . ?
C56 Dy2 C36 113.1(10) . . ?
C56 Dy2 C39 115.7(9) . . ?
C56 Dy2 C53 53.9(7) . . ?
C56 Dy2 C54 50.7(7) . . ?
C36 C35 Dy2 76(2) . . ?
C36 C35 C39 107(3) . . ?
C39 C35 Dy2 73.1(19) . . ?
C35 C36 Dy2 74.4(19) . . ?
C35 C36 C37 110(3) . . ?
C35 C36 C40 110(3) . . ?
C37 C36 Dy2 69.9(18) . . ?
C40 C36 Dy2 123(2) . . ?
C40 C36 C37 140(3) . . ?
C36 C37 Dy2 77.8(18) . . ?
C36 C37 C38 103(2) . . ?
C36 C37 C43 126(3) . . ?
C38 C37 Dy2 74.0(15) . . ?
C38 C37 C43 131(3) . . ?
C43 C37 Dy2 117(2) . . ?
C37 C38 Dy2 71.8(16) . . ?
C37 C38 C46 117(2) . . ?
C39 C38 Dy2 77.0(19) . . ?
C39 C38 C37 108(3) . . ?
C39 C38 C46 135(3) . . ?
C46 C38 Dy2 110.5(17) . . ?
C35 C39 Dy2 74.8(18) . . ?
C35 C39 C49 123(3) . . ?
C38 C39 Dy2 74.3(19) . . ?
C38 C39 C35 112(3) . . ?
C38 C39 C49 125(3) . . ?
C49 C39 Dy2 118(2) . . ?
C36 C40 C41 104(2) . . ?
C36 C40 C42 132(2) . . ?
C42 C40 C41 111(2) . . ?
C37 C43 C45 107(2) . . ?
C44 C43 C37 120(2) . . ?
C44 C43 C45 117(2) . . ?
C47 C46 C38 106(2) . . ?
C47 C46 C48 111(2) . . ?
C48 C46 C38 108(2) . . ?
C39 C49 C50 105(2) . . ?
C51 C49 C39 117(3) . . ?
C51 C49 C50 111(2) . . ?
C53 C52 Dy2 78.1(15) . . ?
C53 C52 C56 111(2) . . ?
C56 C52 Dy2 74.6(15) . . ?
C52 C53 Dy2 70.3(14) . . ?
C52 C53 C54 101(2) . . ?
C52 C53 C57 129(3) . . ?
C54 C53 Dy2 72.4(13) . . ?
C57 C53 Dy2 127.8(18) . . ?
C57 C53 C54 129(2) . . ?
C53 C54 Dy2 74.4(13) . . ?
C53 C54 C60 121(2) . . ?
C55 C54 Dy2 70.4(15) . . ?
C55 C54 C53 112(2) . . ?
C55 C54 C60 126(3) . . ?
C60 C54 Dy2 113.7(15) . . ?
C54 C55 Dy2 77.5(16) . . ?
C54 C55 C63 126(2) . . ?
C56 C55 Dy2 76.5(15) . . ?
C56 C55 C54 105(2) . . ?
C56 C55 C63 127(2) . . ?
C63 C55 Dy2 122.3(18) . . ?
C52 C56 Dy2 72.3(14) . . ?
C52 C56 C66 125(2) . . ?
C55 C56 Dy2 72.4(14) . . ?
C55 C56 C52 110(2) . . ?
C55 C56 C66 125(2) . . ?
C66 C56 Dy2 126.0(17) . . ?
C53 C57 C58 108(2) . . ?
C53 C57 C59 111(2) . . ?
C59 C57 C58 106(2) . . ?
C54 C60 C62 119(2) . . ?
C61 C60 C54 110(2) . . ?
C61 C60 C62 114(2) . . ?
C55 C63 C65 109(2) . . ?
C64 C63 C55 117(2) . . ?
C64 C63 C65 113(2) . . ?
C56 C66 C68 114(2) . . ?
C67 C66 C56 109(2) . . ?
C67 C66 C68 105(2) . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B B1 114.3(10) . . ?
C16B C11B B1 125.6(10) . . ?
F12B C12B C11B 122.1(11) . . ?
F12B C12B C13B 114.8(11) . . ?
C13B C12B C11B 120.0 . . ?
F13B C13B C12B 125.6(10) . . ?
F13B C13B C14B 111.5(10) . . ?
C12B C13B C14B 120.0 . . ?
F14B C14B C13B 123.6(11) . . ?
F14B C14B C15B 116.4(11) . . ?
C15B C14B C13B 120.0 . . ?
C14B C15B F15B 124.8(10) . . ?
C16B C15B F15B 113.9(10) . . ?
C16B C15B C14B 120.0 . . ?
F16B C16B C11B 119.1(11) . . ?
F16B C16B C15B 119.5(11) . . ?
C15B C16B C11B 120.0 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B B1 122.9(12) . . ?
C26B C21B B1 116.9(12) . . ?
F22B C22B C21B 127.7(11) . . ?
F22B C22B C23B 112.1(11) . . ?
C23B C22B C21B 120.0 . . ?
F23B C23B C22B 121.9(11) . . ?
F23B C23B C24B 118.1(11) . . ?
C24B C23B C22B 120.0 . . ?
F24B C24B C23B 127.0(11) . . ?
F24B C24B C25B 113.0(11) . . ?
C23B C24B C25B 120.0 . . ?
F25B C25B C24B 122.7(11) . . ?
F25B C25B C26B 117.3(11) . . ?
C26B C25B C24B 120.0 . . ?
F26B C26B C21B 122.1(11) . . ?
F26B C26B C25B 117.9(11) . . ?
C25B C26B C21B 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B B1 123.0(10) . . ?
C36B C31B B1 117.0(10) . . ?
F32B C32B C31B 123.8(11) . . ?
F32B C32B C33B 116.1(11) . . ?
C31B C32B C33B 120.0 . . ?
F33B C33B C32B 118.4(11) . . ?
F33B C33B C34B 121.5(10) . . ?
C34B C33B C32B 120.0 . . ?
F34B C34B C33B 119.6(10) . . ?
F34B C34B C35B 120.4(10) . . ?
C33B C34B C35B 120.0 . . ?
F35B C35B C34B 120.5(11) . . ?
F35B C35B C36B 119.5(11) . . ?
C34B C35B C36B 120.0 . . ?
F36B C36B C31B 122.3(12) . . ?
F36B C36B C35B 117.7(12) . . ?
C35B C36B C31B 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B B1 115.3(12) . . ?
C46B C41B B1 124.3(13) . . ?
F42B C42B C41B 121.8(12) . . ?
F42B C42B C43B 118.0(12) . . ?
C41B C42B C43B 120.0 . . ?
F43B C43B C42B 120.7(12) . . ?
F43B C43B C44B 119.2(12) . . ?
C44B C43B C42B 120.0 . . ?
F44B C44B C43B 125.1(12) . . ?
F44B C44B C45B 114.9(12) . . ?
C43B C44B C45B 120.0 . . ?
F45B C45B C44B 117.3(13) . . ?
F45B C45B C46B 122.6(13) . . ?
C46B C45B C44B 120.0 . . ?
F46B C46B C41B 123.1(12) . . ?
F46B C46B C45B 116.7(12) . . ?
C45B C46B C41B 120.0 . . ?
C11B B1 C31B 98.2(15) . . ?
C21B B1 C11B 114.4(15) . . ?
C21B B1 C31B 113.8(14) . . ?
C21B B1 C41B 105.4(17) . . ?
C41B B1 C11B 113.4(15) . . ?
C41B B1 C31B 111.8(14) . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B B2 124.3(15) . . ?
C56B C51B B2 115.7(15) . . ?
F52B C52B C51B 119.6(17) . . ?
F52B C52B C53B 120.3(17) . . ?
C51B C52B C53B 120.0 . . ?
C52B C53B F53B 116.1(15) . . ?
C52B C53B C54B 120.0 . . ?
C54B C53B F53B 123.9(15) . . ?
C53B C54B F54B 108.9(16) . . ?
C53B C54B C55B 120.0 . . ?
C55B C54B F54B 131.0(15) . . ?
C54B C55B F55B 119.2(15) . . ?
C54B C55B C56B 120.0 . . ?
C56B C55B F55B 120.5(15) . . ?
F56B C56B C51B 128.8(16) . . ?
F56B C56B C55B 110.7(16) . . ?
C55B C56B C51B 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B B2 116.4(14) . . ?
C66B C61B B2 123.5(14) . . ?
F62B C62B C61B 126.5(16) . . ?
F62B C62B C63B 112.7(16) . . ?
C63B C62B C61B 120.0 . . ?
F63B C63B C62B 126.4(15) . . ?
F63B C63B C64B 112.6(15) . . ?
C62B C63B C64B 120.0 . . ?
F64B C64B C63B 129.7(14) . . ?
F64B C64B C65B 110.1(14) . . ?
C63B C64B C65B 120.0 . . ?
C64B C65B F65B 124.6(14) . . ?
C66B C65B F65B 115.3(14) . . ?
C66B C65B C64B 120.0 . . ?
C61B C66B F66B 119.8(14) . . ?
C65B C66B F66B 120.2(14) . . ?
C65B C66B C61B 120.0 . . ?
C72B C71B C76B 120.0 . . ?
C72B C71B B2 119.7(13) . . ?
C76B C71B B2 120.2(13) . . ?
F72B C72B C71B 122.2(16) . . ?
F72B C72B C73B 116.8(16) . . ?
C73B C72B C71B 120.0 . . ?
F73B C73B C72B 118.9(16) . . ?
F73B C73B C74B 120.9(16) . . ?
C72B C73B C74B 120.0 . . ?
F74B C74B C73B 108.6(17) . . ?
F74B C74B C75B 131.4(17) . . ?
C73B C74B C75B 120.0 . . ?
F75B C75B C74B 112.8(16) . . ?
F75B C75B C76B 126.6(16) . . ?
C76B C75B C74B 120.0 . . ?
F76B C76B C71B 124.4(17) . . ?
F76B C76B C75B 114.7(16) . . ?
C75B C76B C71B 120.0 . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B B2 119.3(12) . . ?
C86B C81B B2 119.9(12) . . ?
F82B C82B C81B 122.4(15) . . ?
F82B C82B C83B 117.3(15) . . ?
C83B C82B C81B 120.0 . . ?
C82B C83B F83B 109.8(13) . . ?
C82B C83B C84B 120.0 . . ?
C84B C83B F83B 125.9(14) . . ?
C83B C84B F84B 116.8(16) . . ?
C83B C84B C85B 120.0 . . ?
C85B C84B F84B 123.1(16) . . ?
F85B C85B C84B 105.0(14) . . ?
F85B C85B C86B 132.6(14) . . ?
C86B C85B C84B 120.0 . . ?
F86B C86B C81B 126.7(15) . . ?
F86B C86B C85B 112.0(15) . . ?
C85B C86B C81B 120.0 . . ?
C51B B2 C61B 97.3(19) . . ?
C71B B2 C51B 115.7(16) . . ?
C71B B2 C61B 116.3(15) . . ?
C71B B2 C81B 104(2) . . ?
C81B B2 C51B 112.7(16) . . ?
C81B B2 C61B 111.6(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.29(3)
2 0.289(19)
3 0.212(19)
4 0.209(19)

####################################################################### 
# 
# 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_cg042sa
_database_code_depnum_ccdc_archive 'CCDC 1865389'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C36 H62 Dy), B C24 F20'
_chemical_formula_sum            'C60 H62 B Dy F20'
_chemical_formula_weight         1336.40
_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 0.0030 0.0020
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0020 0.0010
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Dy Dy -0.1270 4.6210
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0180 0.0110
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.50(2)
_cell_length_b                   16.63(3)
_cell_length_c                   46.59(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.027(12)
_cell_angle_gamma                90
_cell_volume                     11236(33)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.424
_cell_measurement_theta_min      2.511
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1325 before and 0.1020 after correction. 
The Ratio of minimum to maximum transmission is 0.8925. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            163480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         0.896
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16474
_reflns_number_total             20570
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         4.562
_refine_diff_density_min         -3.785
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         20570
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+47.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8197(7)
 0.1803(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C65A-C66A
 2.54 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C65) = Uanis(C59) = Uanis(C55) = Uanis(C57) = Uanis(C69) = Uanis(C58) =
Uanis(C63) = Uanis(C70) = Uanis(C66) = Uanis(C56) = Uanis(C60) = Uanis(C68) =
Uanis(C67) = Uanis(C64) = Uanis(C72) = Uanis(C61) = Uanis(C71) = Uanis(C62)
Uanis(C65A) = Uanis(C70A) = Uanis(C61A) = Uanis(C67A) = Uanis(C60A) =
Uanis(C64A) = Uanis(C56A) = Uanis(C59A) = Uanis(C58A) = Uanis(C55A) =
Uanis(C57A) = Uanis(C68A) = Uanis(C71A) = Uanis(C66A) = Uanis(C72A) =
Uanis(C69A) = Uanis(C62A) = Uanis(C63A)
Uanis(C19A) = Uanis(C28A) = Uanis(C25A) = Uanis(C31A) = Uanis(C24A) =
Uanis(C34A) = Uanis(C21A) = Uanis(C22A) = Uanis(C23A) = Uanis(C20A) =
Uanis(C35A) = Uanis(C36A) = Uanis(C29A) = Uanis(C32A) = Uanis(C26A) =
Uanis(C33A) = Uanis(C30A) = Uanis(C27A)
Uanis(C19) = Uanis(C32) = Uanis(C22) = Uanis(C35) = Uanis(C29) = Uanis(C23) =
Uanis(C21) = Uanis(C36) = Uanis(C24) = Uanis(C33) = Uanis(C30) = Uanis(C26) =
Uanis(C25) = Uanis(C28) = Uanis(C31) = Uanis(C34) = Uanis(C20) = Uanis(C27)
5. Others
 Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
 Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70A)=Sof(C71A)=
 Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(2)
 Sof(C55)=Sof(C56)=Sof(C57)=Sof(C58)=Sof(C59)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=
 Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16), C25(H25), C28(H28), C31(H31), C34(H34),
 C25A(H25A), C28A(H28A), C31A(H31A), C34A(H34A), C43(H43), C46(H46), C49(H49),
 C52(H52), C61(H61), C64(H64), C67(H67), C70(H70), C61A(H61A), C64A(H64A),
 C67A(H67A), C70A(H70A)
6.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F),
 C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C60A(H60D,H60E,H60F), C62A(H62D,H62E,H62F),
 C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C68A(H68D,
 H68E,H68F), C69A(H69D,H69E,H69F), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.79928(2) 0.72177(2) 0.57812(2) 0.02699(10) Uani 1 1 d . . . . .
C1 C 0.7717(4) 0.7545(4) 0.52371(14) 0.0186(14) Uani 1 1 d . . . . .
C2 C 0.8229(4) 0.8219(4) 0.53388(14) 0.0180(14) Uani 1 1 d . . . . .
C3 C 0.9130(5) 0.7954(4) 0.54227(14) 0.0217(15) Uani 1 1 d . . . . .
C4 C 0.9168(5) 0.7106(4) 0.53713(15) 0.0219(15) Uani 1 1 d . . . . .
C5 C 0.8293(5) 0.6855(4) 0.52591(16) 0.0277(17) Uani 1 1 d . . . . .
C6 C 0.6800(5) 0.7588(4) 0.50877(16) 0.0252(16) Uani 1 1 d . . . . .
H6A H 0.6482 0.7070 0.5106 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.6895 0.7709 0.4884 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.6424 0.8012 0.5175 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.7963(5) 0.9113(4) 0.52961(15) 0.0243(15) Uani 1 1 d . . . . .
H7 H 0.8397 0.9433 0.5418 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8162(5) 0.9352(4) 0.49842(15) 0.0268(16) Uani 1 1 d . . . . .
H8A H 0.8812 0.9248 0.4940 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.8031 0.9926 0.4958 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.7771 0.9036 0.4855 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.6991(6) 0.9362(4) 0.53865(17) 0.0339(18) Uani 1 1 d . . . . .
H9A H 0.6555 0.9236 0.5232 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.6978 0.9942 0.5425 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.6815 0.9070 0.5561 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.9934(5) 0.8509(5) 0.54944(16) 0.0336(18) Uani 1 1 d . . . . .
H10 H 0.9641 0.9053 0.5503 0.040 Uiso 1 1 calc R . . . .
C11 C 1.0591(5) 0.8577(5) 0.52432(16) 0.0300(17) Uani 1 1 d . . . . .
H11A H 1.0920 0.8067 0.5218 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.1037 0.9008 0.5280 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.0243 0.8699 0.5068 0.045 Uiso 1 1 calc GR . . . .
C12 C 1.0366(6) 0.8423(6) 0.57812(17) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.9889 0.8448 0.5930 0.063 Uiso 1 1 calc GR . . . .
H12B H 1.0811 0.8859 0.5811 0.063 Uiso 1 1 calc GR . . . .
H12C H 1.0685 0.7904 0.5793 0.063 Uiso 1 1 calc GR . . . .
C13 C 1.0003(5) 0.6566(5) 0.54193(15) 0.0297(17) Uani 1 1 d . . . . .
H13 H 1.0499 0.6938 0.5487 0.036 Uiso 1 1 calc R . . . .
C14 C 1.0383(5) 0.6200(5) 0.51457(17) 0.0322(18) Uani 1 1 d . . . . .
H14A H 0.9918 0.5846 0.5060 0.048 Uiso 1 1 calc GR . . . .
H14B H 1.0938 0.5887 0.5190 0.048 Uiso 1 1 calc GR . . . .
H14C H 1.0539 0.6629 0.5010 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.9888(7) 0.5978(5) 0.56564(19) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.9432 0.6181 0.5794 0.069 Uiso 1 1 calc GR . . . .
H15B H 1.0480 0.5900 0.5754 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.9675 0.5463 0.5578 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.8017(5) 0.5999(4) 0.51809(16) 0.0282(16) Uani 1 1 d . . . . .
H16 H 0.8545 0.5645 0.5236 0.034 Uiso 1 1 calc R . . . .
C17 C 0.7877(5) 0.5898(4) 0.48581(13) 0.0233(15) Uani 1 1 d . . . . .
H17A H 0.7348 0.6221 0.4796 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.7760 0.5330 0.4815 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.8432 0.6077 0.4757 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.7184(6) 0.5718(4) 0.53558(16) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.7257 0.5889 0.5556 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.7141 0.5131 0.5347 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.6621 0.5956 0.5276 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.6556(11) 0.6739(9) 0.6076(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
C20 C 0.6446(13) 0.7584(10) 0.6039(4) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
C21 C 0.7189(11) 0.7974(9) 0.6184(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
C22 C 0.7749(10) 0.7376(8) 0.6314(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
C23 C 0.7353(9) 0.6609(9) 0.6250(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
C24 C 0.5862(8) 0.6098(7) 0.5995(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H24A H 0.6112 0.5567 0.6043 0.038 Uiso 0.589(7) 1 calc R . P A 1
H24B H 0.5288 0.6186 0.6101 0.038 Uiso 0.589(7) 1 calc R . P A 1
H24C H 0.5738 0.6125 0.5788 0.038 Uiso 0.589(7) 1 calc R . P A 1
C25 C 0.5591(8) 0.8005(8) 0.5910(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H25 H 0.5800 0.8553 0.5851 0.030 Uiso 0.589(7) 1 calc R . P A 1
C26 C 0.4882(9) 0.8133(7) 0.6153(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H26A H 0.5191 0.8371 0.6319 0.038 Uiso 0.589(7) 1 calc R . P A 1
H26B H 0.4394 0.8495 0.6086 0.038 Uiso 0.589(7) 1 calc R . P A 1
H26C H 0.4613 0.7615 0.6207 0.038 Uiso 0.589(7) 1 calc R . P A 1
C27 C 0.5146(9) 0.7638(7) 0.5648(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H27A H 0.5612 0.7564 0.5498 0.038 Uiso 0.589(7) 1 calc R . P A 1
H27B H 0.4879 0.7116 0.5698 0.038 Uiso 0.589(7) 1 calc R . P A 1
H27C H 0.4660 0.7996 0.5577 0.038 Uiso 0.589(7) 1 calc R . P A 1
C28 C 0.7254(8) 0.8888(7) 0.6228(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H28 H 0.6729 0.9123 0.6117 0.030 Uiso 0.589(7) 1 calc R . P A 1
C29 C 0.7093(11) 0.9133(9) 0.6538(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H29A H 0.7141 0.9719 0.6555 0.038 Uiso 0.589(7) 1 calc R . P A 1
H29B H 0.6477 0.8960 0.6598 0.038 Uiso 0.589(7) 1 calc R . P A 1
H29C H 0.7558 0.8878 0.6661 0.038 Uiso 0.589(7) 1 calc R . P A 1
C30 C 0.8141(10) 0.9293(9) 0.6107(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H30A H 0.8232 0.9127 0.5907 0.038 Uiso 0.589(7) 1 calc R . P A 1
H30B H 0.8074 0.9879 0.6116 0.038 Uiso 0.589(7) 1 calc R . P A 1
H30C H 0.8674 0.9127 0.6222 0.038 Uiso 0.589(7) 1 calc R . P A 1
C31 C 0.8609(9) 0.7542(7) 0.6495(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H31 H 0.8685 0.8139 0.6497 0.030 Uiso 0.589(7) 1 calc R . P A 1
C32 C 0.8508(11) 0.7291(8) 0.6807(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H32A H 0.7931 0.7509 0.6885 0.038 Uiso 0.589(7) 1 calc R . P A 1
H32B H 0.8498 0.6703 0.6820 0.038 Uiso 0.589(7) 1 calc R . P A 1
H32C H 0.9030 0.7500 0.6919 0.038 Uiso 0.589(7) 1 calc R . P A 1
C33 C 0.9383(11) 0.7251(10) 0.6389(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H33A H 0.9444 0.7414 0.6188 0.038 Uiso 0.589(7) 1 calc R . P A 1
H33B H 0.9907 0.7460 0.6500 0.038 Uiso 0.589(7) 1 calc R . P A 1
H33C H 0.9375 0.6663 0.6402 0.038 Uiso 0.589(7) 1 calc R . P A 1
C34 C 0.7660(8) 0.5797(7) 0.6374(2) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H34 H 0.8250 0.5919 0.6476 0.030 Uiso 0.589(7) 1 calc R . P A 1
C35 C 0.7003(9) 0.5508(8) 0.6611(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H35A H 0.6860 0.5957 0.6740 0.038 Uiso 0.589(7) 1 calc R . P A 1
H35B H 0.6433 0.5306 0.6525 0.038 Uiso 0.589(7) 1 calc R . P A 1
H35C H 0.7299 0.5076 0.6721 0.038 Uiso 0.589(7) 1 calc R . P A 1
C36 C 0.7907(9) 0.5117(8) 0.6167(3) 0.0251(10) Uani 0.589(7) 1 d . . P A 1
H36A H 0.8088 0.4640 0.6276 0.038 Uiso 0.589(7) 1 calc R . P A 1
H36B H 0.7370 0.4989 0.6047 0.038 Uiso 0.589(7) 1 calc R . P A 1
H36C H 0.8420 0.5287 0.6044 0.038 Uiso 0.589(7) 1 calc R . P A 1
C19A C 0.6483(19) 0.7733(13) 0.6079(5) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
C20A C 0.7270(16) 0.7889(13) 0.6257(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
C21A C 0.7647(14) 0.7118(11) 0.6336(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
C22A C 0.7113(14) 0.6514(12) 0.6197(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
C23A C 0.6394(15) 0.6894(13) 0.6048(5) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
C24A C 0.5787(12) 0.8384(11) 0.5997(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H24D H 0.6041 0.8914 0.6043 0.035 Uiso 0.411(7) 1 calc R . P A 2
H24E H 0.5659 0.8354 0.5790 0.035 Uiso 0.411(7) 1 calc R . P A 2
H24F H 0.5213 0.8301 0.6104 0.035 Uiso 0.411(7) 1 calc R . P A 2
C25A C 0.7609(12) 0.8670(10) 0.6386(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H25A H 0.8170 0.8528 0.6500 0.028 Uiso 0.411(7) 1 calc R . P A 2
C26A C 0.6943(14) 0.9043(13) 0.6598(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H26D H 0.6768 0.8642 0.6742 0.035 Uiso 0.411(7) 1 calc R . P A 2
H26E H 0.7238 0.9502 0.6693 0.035 Uiso 0.411(7) 1 calc R . P A 2
H26F H 0.6391 0.9227 0.6496 0.035 Uiso 0.411(7) 1 calc R . P A 2
C27A C 0.7941(14) 0.9222(13) 0.6150(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H27D H 0.8159 0.9728 0.6234 0.035 Uiso 0.411(7) 1 calc R . P A 2
H27E H 0.8446 0.8963 0.6045 0.035 Uiso 0.411(7) 1 calc R . P A 2
H27F H 0.7431 0.9333 0.6017 0.035 Uiso 0.411(7) 1 calc R . P A 2
C28A C 0.8534(12) 0.6916(11) 0.6514(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H28A H 0.8554 0.6315 0.6518 0.028 Uiso 0.411(7) 1 calc R . P A 2
C29A C 0.8342(15) 0.7164(12) 0.6833(5) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H29D H 0.8886 0.7045 0.6951 0.035 Uiso 0.411(7) 1 calc R . P A 2
H29E H 0.8208 0.7741 0.6842 0.035 Uiso 0.411(7) 1 calc R . P A 2
H29F H 0.7812 0.6861 0.6906 0.035 Uiso 0.411(7) 1 calc R . P A 2
C30A C 0.9490(16) 0.7180(13) 0.6338(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H30D H 1.0031 0.7046 0.6455 0.035 Uiso 0.411(7) 1 calc R . P A 2
H30E H 0.9520 0.6889 0.6156 0.035 Uiso 0.411(7) 1 calc R . P A 2
H30F H 0.9479 0.7760 0.6301 0.035 Uiso 0.411(7) 1 calc R . P A 2
C31A C 0.7204(12) 0.5593(10) 0.6219(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H31A H 0.6696 0.5373 0.6096 0.028 Uiso 0.411(7) 1 calc R . P A 2
C32A C 0.6990(13) 0.5297(11) 0.6524(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H32D H 0.6416 0.5545 0.6591 0.035 Uiso 0.411(7) 1 calc R . P A 2
H32E H 0.6922 0.4711 0.6523 0.035 Uiso 0.411(7) 1 calc R . P A 2
H32F H 0.7496 0.5448 0.6653 0.035 Uiso 0.411(7) 1 calc R . P A 2
C33A C 0.8076(13) 0.5244(11) 0.6097(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H33D H 0.8174 0.5454 0.5903 0.035 Uiso 0.411(7) 1 calc R . P A 2
H33E H 0.8599 0.5393 0.6219 0.035 Uiso 0.411(7) 1 calc R . P A 2
H33F H 0.8024 0.4656 0.6090 0.035 Uiso 0.411(7) 1 calc R . P A 2
C34A C 0.5542(12) 0.6467(11) 0.5924(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H34A H 0.5735 0.5917 0.5862 0.028 Uiso 0.411(7) 1 calc R . P A 2
C35A C 0.4820(12) 0.6370(10) 0.6177(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H35D H 0.5120 0.6113 0.6341 0.035 Uiso 0.411(7) 1 calc R . P A 2
H35E H 0.4590 0.6901 0.6233 0.035 Uiso 0.411(7) 1 calc R . P A 2
H35F H 0.4304 0.6036 0.6111 0.035 Uiso 0.411(7) 1 calc R . P A 2
C36A C 0.5049(12) 0.6871(10) 0.5671(4) 0.0232(14) Uani 0.411(7) 1 d . . P A 2
H36D H 0.4522 0.6541 0.5612 0.035 Uiso 0.411(7) 1 calc R . P A 2
H36E H 0.4831 0.7404 0.5729 0.035 Uiso 0.411(7) 1 calc R . P A 2
H36F H 0.5478 0.6925 0.5509 0.035 Uiso 0.411(7) 1 calc R . P A 2
Dy2 Dy 0.70791(2) 0.71748(2) 0.83058(2) 0.02558(10) Uani 1 1 d . . . . .
C37 C 0.7336(5) 0.7262(4) 0.77485(14) 0.0212(15) Uani 1 1 d . . . . .
C38 C 0.6842(5) 0.7974(4) 0.78190(14) 0.0213(15) Uani 1 1 d . . . . .
C39 C 0.5938(5) 0.7757(4) 0.79141(14) 0.0200(14) Uani 1 1 d . . . . .
C40 C 0.5878(5) 0.6889(4) 0.79043(14) 0.0198(14) Uani 1 1 d . . . . .
C41 C 0.6752(5) 0.6590(4) 0.78041(15) 0.0228(15) Uani 1 1 d . . . . .
C42 C 0.8261(6) 0.7207(5) 0.75977(18) 0.0357(19) Uani 1 1 d . . . . .
H42A H 0.8575 0.7728 0.7609 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.8165 0.7063 0.7396 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.8641 0.6796 0.7691 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.7132(5) 0.8834(4) 0.77328(15) 0.0234(15) Uani 1 1 d . . . . .
H43 H 0.6683 0.9207 0.7826 0.028 Uiso 1 1 calc R . . . .
C44 C 0.7001(6) 0.8932(4) 0.74072(16) 0.0335(18) Uani 1 1 d . . . . .
H44A H 0.7432 0.8579 0.7306 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.7119 0.9492 0.7353 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.6367 0.8788 0.7355 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.8079(5) 0.9105(4) 0.78256(15) 0.0298(17) Uani 1 1 d . . . . .
H45A H 0.8240 0.8846 0.8008 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.8081 0.9690 0.7851 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.8531 0.8955 0.7679 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.5144(5) 0.8350(5) 0.79651(16) 0.0322(18) Uani 1 1 d . . . . .
H46 H 0.5448 0.8889 0.7957 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4501(5) 0.8352(5) 0.77070(17) 0.0323(18) Uani 1 1 d . . . . .
H47A H 0.4864 0.8408 0.7531 0.048 Uiso 1 1 calc GR . . . .
H47B H 0.4070 0.8805 0.7723 0.048 Uiso 1 1 calc GR . . . .
H47C H 0.4154 0.7847 0.7701 0.048 Uiso 1 1 calc GR . . . .
C48 C 0.4680(6) 0.8342(5) 0.82499(18) 0.041(2) Uani 1 1 d . . . . .
H48A H 0.4391 0.7816 0.8281 0.061 Uiso 1 1 calc GR . . . .
H48B H 0.4207 0.8762 0.8255 0.061 Uiso 1 1 calc GR . . . .
H48C H 0.5136 0.8442 0.8401 0.061 Uiso 1 1 calc GR . . . .
C49 C 0.5024(5) 0.6396(5) 0.79628(15) 0.0269(16) Uani 1 1 d . . . . .
H49 H 0.4538 0.6793 0.8018 0.032 Uiso 1 1 calc R . . . .
C50 C 0.4667(6) 0.5995(5) 0.76878(17) 0.0350(19) Uani 1 1 d . . . . .
H50A H 0.4595 0.6402 0.7537 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.4069 0.5742 0.7726 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.5107 0.5585 0.7624 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.5088(6) 0.5814(5) 0.82134(16) 0.041(2) Uani 1 1 d . . . . .
H51A H 0.5581 0.5424 0.8177 0.062 Uiso 1 1 calc GR . . . .
H51B H 0.4500 0.5529 0.8235 0.062 Uiso 1 1 calc GR . . . .
H51C H 0.5223 0.6113 0.8390 0.062 Uiso 1 1 calc GR . . . .
C52 C 0.6981(6) 0.5716(4) 0.77450(14) 0.0278(16) Uani 1 1 d . . . . .
H52 H 0.6445 0.5394 0.7816 0.033 Uiso 1 1 calc R . . . .
C53 C 0.7056(6) 0.5547(5) 0.74232(15) 0.0344(18) Uani 1 1 d . . . . .
H53A H 0.6488 0.5721 0.7327 0.052 Uiso 1 1 calc GR . . . .
H53B H 0.7145 0.4970 0.7392 0.052 Uiso 1 1 calc GR . . . .
H53C H 0.7581 0.5843 0.7344 0.052 Uiso 1 1 calc GR . . . .
C54 C 0.7829(6) 0.5412(4) 0.79083(17) 0.0359(19) Uani 1 1 d . . . . .
H54A H 0.8388 0.5630 0.7820 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.7846 0.4823 0.7901 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.7794 0.5588 0.8109 0.054 Uiso 1 1 calc GR . . . .
C55 C 0.8573(12) 0.6869(9) 0.8606(4) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
C56 C 0.7774(9) 0.6770(9) 0.8793(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
C57 C 0.7377(12) 0.7549(8) 0.8823(4) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
C58 C 0.7890(11) 0.8127(9) 0.8666(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
C59 C 0.8649(12) 0.7704(9) 0.8533(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
C60 C 0.9250(7) 0.6202(6) 0.8539(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H60A H 0.9014 0.5693 0.8616 0.036 Uiso 0.636(8) 1 calc R . P B 1
H60B H 0.9327 0.6156 0.8331 0.036 Uiso 0.636(8) 1 calc R . P B 1
H60C H 0.9846 0.6324 0.8628 0.036 Uiso 0.636(8) 1 calc R . P B 1
C61 C 0.7459(8) 0.5993(7) 0.8934(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H61 H 0.6875 0.6136 0.9036 0.029 Uiso 0.636(8) 1 calc R . P B 1
C62 C 0.8076(9) 0.5672(9) 0.9160(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H62A H 0.7815 0.5174 0.9237 0.036 Uiso 0.636(8) 1 calc R . P B 1
H62B H 0.8685 0.5562 0.9078 0.036 Uiso 0.636(8) 1 calc R . P B 1
H62C H 0.8136 0.6069 0.9314 0.036 Uiso 0.636(8) 1 calc R . P B 1
C63 C 0.7162(9) 0.5394(8) 0.8692(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H63A H 0.6758 0.5670 0.8556 0.036 Uiso 0.636(8) 1 calc R . P B 1
H63B H 0.7711 0.5196 0.8592 0.036 Uiso 0.636(8) 1 calc R . P B 1
H63C H 0.6832 0.4939 0.8778 0.036 Uiso 0.636(8) 1 calc R . P B 1
C64 C 0.6489(8) 0.7725(7) 0.8989(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H64 H 0.6376 0.8315 0.8966 0.029 Uiso 0.636(8) 1 calc R . P B 1
C65 C 0.6546(10) 0.7577(10) 0.9310(4) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H65A H 0.5951 0.7705 0.9399 0.036 Uiso 0.636(8) 1 calc R . P B 1
H65B H 0.6697 0.7012 0.9345 0.036 Uiso 0.636(8) 1 calc R . P B 1
H65C H 0.7027 0.7920 0.9393 0.036 Uiso 0.636(8) 1 calc R . P B 1
C66 C 0.5668(11) 0.7301(10) 0.8839(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H66A H 0.5678 0.7425 0.8633 0.036 Uiso 0.636(8) 1 calc R . P B 1
H66B H 0.5719 0.6719 0.8866 0.036 Uiso 0.636(8) 1 calc R . P B 1
H66C H 0.5088 0.7492 0.8922 0.036 Uiso 0.636(8) 1 calc R . P B 1
C67 C 0.7779(7) 0.9038(6) 0.8675(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H67 H 0.8295 0.9242 0.8553 0.029 Uiso 0.636(8) 1 calc R . P B 1
C68 C 0.7980(11) 0.9388(9) 0.8971(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H68A H 0.8532 0.9133 0.9051 0.036 Uiso 0.636(8) 1 calc R . P B 1
H68B H 0.8083 0.9969 0.8954 0.036 Uiso 0.636(8) 1 calc R . P B 1
H68C H 0.7454 0.9289 0.9098 0.036 Uiso 0.636(8) 1 calc R . P B 1
C69 C 0.7022(8) 0.9383(8) 0.8562(3) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H69A H 0.6901 0.9152 0.8372 0.036 Uiso 0.636(8) 1 calc R . P B 1
H69B H 0.6492 0.9283 0.8687 0.036 Uiso 0.636(8) 1 calc R . P B 1
H69C H 0.7122 0.9963 0.8543 0.036 Uiso 0.636(8) 1 calc R . P B 1
C70 C 0.9458(7) 0.8097(7) 0.8389(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H70 H 0.9259 0.8639 0.8319 0.029 Uiso 0.636(8) 1 calc R . P B 1
C71 C 1.0190(8) 0.8219(7) 0.8631(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H71A H 1.0740 0.8475 0.8550 0.036 Uiso 0.636(8) 1 calc R . P B 1
H71B H 0.9931 0.8562 0.8782 0.036 Uiso 0.636(8) 1 calc R . P B 1
H71C H 1.0357 0.7696 0.8713 0.036 Uiso 0.636(8) 1 calc R . P B 1
C72 C 0.9903(8) 0.7659(6) 0.8142(2) 0.0242(10) Uani 0.636(8) 1 d . . P B 1
H72A H 1.0418 0.7978 0.8068 0.036 Uiso 0.636(8) 1 calc R . P B 1
H72B H 1.0132 0.7136 0.8208 0.036 Uiso 0.636(8) 1 calc R . P B 1
H72C H 0.9448 0.7577 0.7989 0.036 Uiso 0.636(8) 1 calc R . P B 1
C55A C 0.859(2) 0.7865(16) 0.8560(7) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
C56A C 0.867(2) 0.7000(18) 0.8578(7) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
C57A C 0.7968(17) 0.6704(17) 0.8745(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
C58A C 0.738(2) 0.7362(14) 0.8841(7) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
C59A C 0.780(2) 0.8066(18) 0.8729(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
C60A C 0.9343(13) 0.8430(14) 0.8472(4) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H60D H 0.9801 0.8139 0.8358 0.043 Uiso 0.364(8) 1 calc R . P B 2
H60E H 0.9081 0.8868 0.8358 0.043 Uiso 0.364(8) 1 calc R . P B 2
H60F H 0.9639 0.8652 0.8644 0.043 Uiso 0.364(8) 1 calc R . P B 2
C61A C 0.9533(15) 0.6496(14) 0.8488(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H61A H 0.9294 0.5933 0.8477 0.035 Uiso 0.364(8) 1 calc R . P B 2
C62A C 1.0241(14) 0.6465(13) 0.8730(4) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H62D H 0.9926 0.6368 0.8913 0.043 Uiso 0.364(8) 1 calc R . P B 2
H62E H 1.0681 0.6030 0.8693 0.043 Uiso 0.364(8) 1 calc R . P B 2
H62F H 1.0572 0.6979 0.8739 0.043 Uiso 0.364(8) 1 calc R . P B 2
C63A C 0.9932(13) 0.6640(13) 0.8206(4) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H63D H 0.9440 0.6652 0.8062 0.043 Uiso 0.364(8) 1 calc R . P B 2
H63E H 1.0258 0.7156 0.8206 0.043 Uiso 0.364(8) 1 calc R . P B 2
H63F H 1.0366 0.6207 0.8160 0.043 Uiso 0.364(8) 1 calc R . P B 2
C64A C 0.7837(15) 0.5806(12) 0.8835(4) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H64A H 0.8320 0.5570 0.8707 0.035 Uiso 0.364(8) 1 calc R . P B 2
C65A C 0.8305(15) 0.5639(17) 0.9116(5) 0.0288(18) Uani 0.364(8) 1 d D . P B 2
H65D H 0.8793 0.6036 0.9147 0.043 Uiso 0.364(8) 1 calc R . P B 2
H65E H 0.7853 0.5672 0.9272 0.043 Uiso 0.364(8) 1 calc R . P B 2
H65F H 0.8574 0.5098 0.9112 0.043 Uiso 0.364(8) 1 calc R . P B 2
C66A C 0.7076(17) 0.5248(15) 0.8758(5) 0.0288(18) Uani 0.364(8) 1 d D . P B 2
H66D H 0.6815 0.5406 0.8572 0.043 Uiso 0.364(8) 1 calc R . P B 2
H66E H 0.7316 0.4699 0.8745 0.043 Uiso 0.364(8) 1 calc R . P B 2
H66F H 0.6595 0.5272 0.8905 0.043 Uiso 0.364(8) 1 calc R . P B 2
C67A C 0.6538(14) 0.7218(14) 0.9034(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H67A H 0.6536 0.6624 0.9066 0.035 Uiso 0.364(8) 1 calc R . P B 2
C68A C 0.6706(19) 0.757(2) 0.9329(7) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H68D H 0.7321 0.7410 0.9395 0.043 Uiso 0.364(8) 1 calc R . P B 2
H68E H 0.6664 0.8153 0.9320 0.043 Uiso 0.364(8) 1 calc R . P B 2
H68F H 0.6241 0.7359 0.9463 0.043 Uiso 0.364(8) 1 calc R . P B 2
C69A C 0.570(2) 0.7368(19) 0.8899(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H69D H 0.5691 0.7106 0.8711 0.043 Uiso 0.364(8) 1 calc R . P B 2
H69E H 0.5195 0.7155 0.9017 0.043 Uiso 0.364(8) 1 calc R . P B 2
H69F H 0.5618 0.7949 0.8875 0.043 Uiso 0.364(8) 1 calc R . P B 2
C70A C 0.7403(14) 0.8877(13) 0.8820(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H70A H 0.6881 0.8702 0.8945 0.035 Uiso 0.364(8) 1 calc R . P B 2
C71A C 0.8014(19) 0.9296(17) 0.9037(5) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H71D H 0.7738 0.9813 0.9090 0.043 Uiso 0.364(8) 1 calc R . P B 2
H71E H 0.8074 0.8959 0.9208 0.043 Uiso 0.364(8) 1 calc R . P B 2
H71F H 0.8624 0.9388 0.8953 0.043 Uiso 0.364(8) 1 calc R . P B 2
C72A C 0.6796(12) 0.9342(16) 0.8535(6) 0.0288(18) Uani 0.364(8) 1 d . . P B 2
H72D H 0.6453 0.8933 0.8427 0.043 Uiso 0.364(8) 1 calc R . P B 2
H72E H 0.6364 0.9739 0.8613 0.043 Uiso 0.364(8) 1 calc R . P B 2
H72F H 0.7234 0.9611 0.8407 0.043 Uiso 0.364(8) 1 calc R . P B 2
F12B F 1.1860(3) 0.8736(2) 0.75757(9) 0.0340(10) Uani 1 1 d . . . . .
F13B F 1.2232(4) 0.8742(3) 0.81347(10) 0.0440(12) Uani 1 1 d . . . . .
F14B F 1.2606(4) 0.7358(3) 0.84210(9) 0.0440(12) Uani 1 1 d . . . . .
F15B F 1.2676(4) 0.5950(3) 0.81257(10) 0.0452(13) Uani 1 1 d . . . . .
F16B F 1.2349(3) 0.5917(2) 0.75629(9) 0.0341(10) Uani 1 1 d . . . . .
F22B F 1.0486(3) 0.6315(3) 0.75674(9) 0.0325(10) Uani 1 1 d . . . . .
F23B F 0.9352(3) 0.5178(3) 0.73939(12) 0.0452(13) Uani 1 1 d . . . . .
F24B F 0.9297(3) 0.4722(3) 0.68284(13) 0.0533(15) Uani 1 1 d . . . . .
F25B F 1.0481(4) 0.5407(3) 0.64466(11) 0.0460(13) Uani 1 1 d . . . . .
F26B F 1.1679(3) 0.6524(3) 0.66205(9) 0.0364(11) Uani 1 1 d . . . . .
F32B F 1.2190(4) 0.8114(3) 0.66153(9) 0.0384(11) Uani 1 1 d . . . . .
F33B F 1.1057(4) 0.9168(3) 0.63796(10) 0.0506(14) Uani 1 1 d . . . . .
F34B F 0.9541(4) 0.9724(3) 0.66702(13) 0.0603(17) Uani 1 1 d . . . . .
F35B F 0.9179(3) 0.9136(3) 0.72042(14) 0.0624(17) Uani 1 1 d . . . . .
F36B F 1.0239(3) 0.7992(3) 0.74323(10) 0.0381(11) Uani 1 1 d . . . . .
F42B F 1.3172(3) 0.8554(2) 0.71267(10) 0.0352(11) Uani 1 1 d . . . . .
F43B F 1.4913(3) 0.8508(3) 0.69474(11) 0.0505(14) Uani 1 1 d . . . . .
F44B F 1.5699(3) 0.7090(4) 0.68038(13) 0.0593(16) Uani 1 1 d . . . . .
F45B F 1.4680(4) 0.5693(3) 0.68353(14) 0.0594(16) Uani 1 1 d . . . . .
F46B F 1.2926(3) 0.5734(2) 0.69918(10) 0.0375(10) Uani 1 1 d . . . . .
C11B C 1.2036(5) 0.7311(4) 0.75348(14) 0.0186(13) Uani 1 1 d . . . . .
C12B C 1.2059(5) 0.8013(4) 0.76995(15) 0.0237(14) Uani 1 1 d . . . . .
C13B C 1.2242(5) 0.8038(5) 0.79899(16) 0.0272(16) Uani 1 1 d . . . . .
C14B C 1.2435(5) 0.7343(5) 0.81382(15) 0.0291(17) Uani 1 1 d . . . . .
C15B C 1.2457(5) 0.6636(5) 0.79878(16) 0.0319(17) Uani 1 1 d . . . . .
C16B C 1.2280(5) 0.6638(4) 0.76971(14) 0.0230(15) Uani 1 1 d . . . . .
C21B C 1.1185(5) 0.6476(4) 0.71034(16) 0.0216(15) Uani 1 1 d . . . . .
C22B C 1.0546(5) 0.6100(4) 0.72876(17) 0.0267(16) Uani 1 1 d . . . . .
C23B C 0.9927(5) 0.5525(4) 0.72003(19) 0.0301(18) Uani 1 1 d . . . . .
C24B C 0.9897(5) 0.5282(4) 0.6916(2) 0.037(2) Uani 1 1 d . . . . .
C25B C 1.0502(6) 0.5619(4) 0.67263(19) 0.036(2) Uani 1 1 d . . . . .
C26B C 1.1117(5) 0.6202(4) 0.68232(17) 0.0280(17) Uani 1 1 d . . . . .
C31B C 1.1296(5) 0.8006(4) 0.70492(16) 0.0237(16) Uani 1 1 d . . . . .
C32B C 1.1445(5) 0.8330(4) 0.67760(15) 0.0273(16) Uani 1 1 d . . . . .
C33B C 1.0873(6) 0.8901(5) 0.66473(17) 0.036(2) Uani 1 1 d . . . . .
C34B C 1.0114(6) 0.9170(5) 0.6794(2) 0.038(2) Uani 1 1 d . . . . .
C35B C 0.9925(5) 0.8880(5) 0.7061(2) 0.040(2) Uani 1 1 d . . . . .
C36B C 1.0502(5) 0.8300(4) 0.71770(18) 0.0293(17) Uani 1 1 d . . . . .
C41B C 1.2935(5) 0.7169(4) 0.70636(14) 0.0243(15) Uani 1 1 d . . . . .
C42B C 1.3502(6) 0.7830(4) 0.70486(16) 0.0295(17) Uani 1 1 d . . . . .
C43B C 1.4410(5) 0.7823(5) 0.69552(17) 0.036(2) Uani 1 1 d . . . . .
C44B C 1.4814(6) 0.7109(6) 0.68848(19) 0.042(2) Uani 1 1 d . . . . .
C45B C 1.4296(6) 0.6423(5) 0.69014(19) 0.040(2) Uani 1 1 d . . . . .
C46B C 1.3383(5) 0.6450(5) 0.69882(17) 0.0291(17) Uani 1 1 d . . . . .
B1 B 1.1864(5) 0.7239(4) 0.71882(16) 0.0186(16) Uani 1 1 d . . . . .
F52B F 0.2662(3) 0.6148(2) 0.50355(8) 0.0242(9) Uani 1 1 d . . . . .
F53B F 0.2342(3) 0.6158(3) 0.55984(9) 0.0356(11) Uani 1 1 d . . . . .
F54B F 0.2502(3) 0.7546(3) 0.59059(9) 0.0416(12) Uani 1 1 d . . . . .
F55B F 0.2988(4) 0.8936(3) 0.56309(9) 0.0400(11) Uani 1 1 d . . . . .
F56B F 0.3313(3) 0.8948(2) 0.50708(9) 0.0254(9) Uani 1 1 d . . . . .
F62B F 0.2125(3) 0.5978(2) 0.44450(8) 0.0255(9) Uani 1 1 d . . . . .
F63B F 0.0368(3) 0.5953(3) 0.42978(11) 0.0368(11) Uani 1 1 d . . . . .
F64B F -0.0677(3) 0.7318(3) 0.43162(10) 0.0364(11) Uani 1 1 d . . . . .
F65B F 0.0113(3) 0.8732(2) 0.44950(9) 0.0304(10) Uani 1 1 d . . . . .
F66B F 0.1873(3) 0.8764(2) 0.46531(8) 0.0232(9) Uani 1 1 d . . . . .
F72B F 0.4562(3) 0.6493(2) 0.50422(9) 0.0254(9) Uani 1 1 d . . . . .
F73B F 0.5730(3) 0.5400(2) 0.48517(10) 0.0330(10) Uani 1 1 d . . . . .
F74B F 0.5806(3) 0.5014(2) 0.42821(11) 0.0377(11) Uani 1 1 d . . . . .
F75B F 0.4624(3) 0.5756(2) 0.39058(9) 0.0341(10) Uani 1 1 d . . . . .
F76B F 0.3406(3) 0.6828(2) 0.40943(8) 0.0258(9) Uani 1 1 d . . . . .
F82B F 0.4872(3) 0.8166(2) 0.48909(9) 0.0276(9) Uani 1 1 d . . . . .
F83B F 0.5900(3) 0.9332(3) 0.46632(11) 0.0413(12) Uani 1 1 d . . . . .
F84B F 0.5402(3) 1.0014(3) 0.41516(12) 0.0465(13) Uani 1 1 d . . . . .
F85B F 0.3857(3) 0.9495(2) 0.38786(9) 0.0335(10) Uani 1 1 d . . . . .
F86B F 0.2767(3) 0.8403(2) 0.41137(8) 0.0261(9) Uani 1 1 d . . . . .
C51B C 0.3035(5) 0.7531(4) 0.50224(14) 0.0177(13) Uani 1 1 d . . . . .
C52B C 0.2754(4) 0.6857(4) 0.51748(14) 0.0192(14) Uani 1 1 d . . . . .
C53B C 0.2585(5) 0.6844(4) 0.54643(16) 0.0264(16) Uani 1 1 d . . . . .
C54B C 0.2668(5) 0.7542(5) 0.56205(15) 0.0280(17) Uani 1 1 d . . . . .
C55B C 0.2910(5) 0.8234(4) 0.54804(15) 0.0270(16) Uani 1 1 d . . . . .
C56B C 0.3082(5) 0.8227(4) 0.51896(14) 0.0202(14) Uani 1 1 d . . . . .
C61B C 0.2115(5) 0.7385(4) 0.45500(13) 0.0169(13) Uani 1 1 d . . . . .
C62B C 0.1674(5) 0.6686(4) 0.44569(14) 0.0212(14) Uani 1 1 d . . . . .
C63B C 0.0756(5) 0.6656(4) 0.43798(15) 0.0250(16) Uani 1 1 d . . . . .
C64B C 0.0215(5) 0.7345(5) 0.43899(15) 0.0255(16) Uani 1 1 d . . . . .
C65B C 0.0624(5) 0.8047(4) 0.44820(15) 0.0226(15) Uani 1 1 d . . . . .
C66B C 0.1534(5) 0.8053(4) 0.45592(14) 0.0202(14) Uani 1 1 d . . . . .
C71B C 0.3879(4) 0.6709(4) 0.45792(15) 0.0189(14) Uani 1 1 d . . . . .
C72B C 0.4508(4) 0.6318(4) 0.47577(15) 0.0210(14) Uani 1 1 d . . . . .
C73B C 0.5140(5) 0.5750(4) 0.46637(17) 0.0266(16) Uani 1 1 d . . . . .
C74B C 0.5182(5) 0.5549(4) 0.43768(18) 0.0298(18) Uani 1 1 d . . . . .
C75B C 0.4578(5) 0.5917(4) 0.41912(16) 0.0239(15) Uani 1 1 d . . . . .
C76B C 0.3957(5) 0.6469(4) 0.42927(14) 0.0206(14) Uani 1 1 d . . . . .
C81B C 0.3734(5) 0.8236(4) 0.45243(15) 0.0198(14) Uani 1 1 d . . . . .
C82B C 0.4564(5) 0.8505(4) 0.46447(16) 0.0243(16) Uani 1 1 d . . . . .
C83B C 0.5110(5) 0.9099(4) 0.45299(18) 0.0281(17) Uani 1 1 d . . . . .
C84B C 0.4872(5) 0.9448(4) 0.42728(17) 0.0282(17) Uani 1 1 d . . . . .
C85B C 0.4087(5) 0.9184(4) 0.41360(16) 0.0291(17) Uani 1 1 d . . . . .
C86B C 0.3532(5) 0.8598(4) 0.42625(15) 0.0232(15) Uani 1 1 d . . . . .
B2 B 0.3189(5) 0.7470(4) 0.46706(16) 0.0152(15) 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 2.623(8) . ?
Dy1 C2 2.672(7) . ?
Dy1 C3 2.648(7) . ?
Dy1 C4 2.567(7) . ?
Dy1 C5 2.544(8) . ?
Dy1 C19 2.619(17) . ?
Dy1 C20 2.617(19) . ?
Dy1 C21 2.542(15) . ?
Dy1 C22 2.521(14) . ?
Dy1 C23 2.580(15) . ?
Dy1 C21A 2.64(2) . ?
Dy1 C22A 2.60(2) . ?
C1 C2 1.425(10) . ?
C1 C5 1.424(10) . ?
C1 C6 1.502(9) . ?
C2 C3 1.432(10) . ?
C2 C7 1.549(9) . ?
C3 C4 1.432(10) . ?
C3 C10 1.524(10) . ?
C4 C5 1.434(10) . ?
C4 C13 1.524(10) . ?
C5 C16 1.522(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.534(9) . ?
C7 C9 1.529(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.514(10) . ?
C10 C12 1.483(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.517(10) . ?
C13 C15 1.486(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(10) . ?
C16 C18 1.530(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.42(2) . ?
C19 C23 1.43(2) . ?
C19 C24 1.51(2) . ?
C20 C21 1.43(2) . ?
C20 C25 1.55(2) . ?
C21 C22 1.42(2) . ?
C21 C28 1.54(2) . ?
C22 C23 1.430(19) . ?
C22 C31 1.531(19) . ?
C23 C34 1.533(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.544(17) . ?
C25 C27 1.509(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.518(17) . ?
C28 C30 1.557(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.520(18) . ?
C31 C33 1.319(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.538(17) . ?
C34 C36 1.530(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19A C20A 1.44(3) . ?
C19A C23A 1.41(3) . ?
C19A C24A 1.53(3) . ?
C20A C21A 1.44(3) . ?
C20A C25A 1.51(3) . ?
C21A C22A 1.42(3) . ?
C21A C28A 1.57(3) . ?
C22A C23A 1.40(3) . ?
C22A C31A 1.54(3) . ?
C23A C34A 1.54(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.51(3) . ?
C25A C27A 1.51(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.57(3) . ?
C28A C30A 1.67(3) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.54(2) . ?
C31A C33A 1.50(2) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.58(2) . ?
C34A C36A 1.53(2) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Dy2 C37 2.627(8) . ?
Dy2 C38 2.651(7) . ?
Dy2 C39 2.646(7) . ?
Dy2 C40 2.599(7) . ?
Dy2 C41 2.575(8) . ?
Dy2 C55 2.627(19) . ?
Dy2 C56 2.571(15) . ?
Dy2 C57 2.527(17) . ?
Dy2 C58 2.587(16) . ?
Dy2 C56A 2.65(4) . ?
Dy2 C57A 2.54(3) . ?
Dy2 C58A 2.55(3) . ?
C37 C38 1.423(10) . ?
C37 C41 1.426(10) . ?
C37 C42 1.517(10) . ?
C38 C39 1.430(10) . ?
C38 C43 1.544(10) . ?
C39 C40 1.447(10) . ?
C39 C46 1.534(10) . ?
C40 C41 1.439(10) . ?
C40 C49 1.510(10) . ?
C41 C52 1.516(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.538(10) . ?
C43 C45 1.508(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.522(11) . ?
C46 C48 1.488(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.534(10) . ?
C49 C51 1.519(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.529(10) . ?
C52 C54 1.531(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.460(19) . ?
C55 C59 1.43(2) . ?
C55 C60 1.51(2) . ?
C56 C57 1.43(2) . ?
C56 C61 1.519(19) . ?
C57 C58 1.42(2) . ?
C57 C64 1.53(2) . ?
C58 C59 1.45(2) . ?
C58 C67 1.525(19) . ?
C59 C70 1.50(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.482(17) . ?
C61 C63 1.563(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.52(2) . ?
C64 C66 1.549(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.524(17) . ?
C67 C69 1.347(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.562(15) . ?
C70 C72 1.507(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C55A C56A 1.45(4) . ?
C55A C59A 1.43(4) . ?
C55A C60A 1.50(4) . ?
C56A C57A 1.38(3) . ?
C56A C61A 1.56(4) . ?
C57A C58A 1.45(4) . ?
C57A C64A 1.56(3) . ?
C58A C59A 1.42(4) . ?
C58A C67A 1.54(4) . ?
C59A C70A 1.53(4) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61A 1.0000 . ?
C61A C62A 1.52(3) . ?
C61A C63A 1.46(3) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64A 1.0000 . ?
C64A C65A 1.50(3) . ?
C64A C66A 1.49(3) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A H67A 1.0000 . ?
C67A C68A 1.51(4) . ?
C67A C69A 1.39(4) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70A 1.0000 . ?
C70A C71A 1.51(3) . ?
C70A C72A 1.77(3) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
F12B C12B 1.365(8) . ?
F13B C13B 1.350(9) . ?
F14B C14B 1.341(9) . ?
F15B C15B 1.348(9) . ?
F16B C16B 1.357(8) . ?
F22B C22B 1.355(9) . ?
F23B C23B 1.357(9) . ?
F24B C24B 1.338(9) . ?
F25B C25B 1.350(10) . ?
F26B C26B 1.358(9) . ?
F32B C32B 1.363(9) . ?
F33B C33B 1.350(9) . ?
F34B C34B 1.369(9) . ?
F35B C35B 1.341(10) . ?
F36B C36B 1.350(9) . ?
F42B C42B 1.346(9) . ?
F43B C43B 1.352(9) . ?
F44B C44B 1.338(10) . ?
F45B C45B 1.371(10) . ?
F46B C46B 1.362(9) . ?
C11B C12B 1.396(9) . ?
C11B C16B 1.397(10) . ?
C11B B1 1.638(10) . ?
C12B C13B 1.380(10) . ?
C13B C14B 1.375(11) . ?
C14B C15B 1.369(11) . ?
C15B C16B 1.378(10) . ?
C21B C22B 1.410(10) . ?
C21B C26B 1.386(11) . ?
C21B B1 1.653(10) . ?
C22B C23B 1.372(10) . ?
C23B C24B 1.384(12) . ?
C24B C25B 1.367(13) . ?
C25B C26B 1.391(10) . ?
C31B C32B 1.399(10) . ?
C31B C36B 1.386(11) . ?
C31B B1 1.651(10) . ?
C32B C33B 1.396(11) . ?
C33B C34B 1.371(13) . ?
C34B C35B 1.361(12) . ?
C35B C36B 1.386(11) . ?
C41B C42B 1.374(10) . ?
C41B C46B 1.407(11) . ?
C41B B1 1.663(11) . ?
C42B C43B 1.387(11) . ?
C43B C44B 1.365(12) . ?
C44B C45B 1.368(13) . ?
C45B C46B 1.386(11) . ?
F52B C52B 1.353(8) . ?
F53B C53B 1.347(9) . ?
F54B C54B 1.351(8) . ?
F55B C55B 1.366(8) . ?
F56B C56B 1.362(8) . ?
F62B C62B 1.347(8) . ?
F63B C63B 1.354(8) . ?
F64B C64B 1.339(9) . ?
F65B C65B 1.360(8) . ?
F66B C66B 1.353(8) . ?
F72B C72B 1.359(8) . ?
F73B C73B 1.355(8) . ?
F74B C74B 1.344(8) . ?
F75B C75B 1.358(8) . ?
F76B C76B 1.360(8) . ?
F82B C82B 1.353(8) . ?
F83B C83B 1.359(9) . ?
F84B C84B 1.339(8) . ?
F85B C85B 1.348(9) . ?
F86B C86B 1.348(8) . ?
C51B C52B 1.387(10) . ?
C51B C56B 1.398(10) . ?
C51B B2 1.657(10) . ?
C52B C53B 1.371(10) . ?
C53B C54B 1.375(11) . ?
C54B C55B 1.369(11) . ?
C55B C56B 1.377(10) . ?
C61B C62B 1.395(10) . ?
C61B C66B 1.396(10) . ?
C61B B2 1.662(10) . ?
C62B C63B 1.380(10) . ?
C63B C64B 1.389(11) . ?
C64B C65B 1.378(11) . ?
C65B C66B 1.368(10) . ?
C71B C72B 1.395(10) . ?
C71B C76B 1.398(10) . ?
C71B B2 1.669(10) . ?
C72B C73B 1.387(10) . ?
C73B C74B 1.379(11) . ?
C74B C75B 1.375(11) . ?
C75B C76B 1.370(10) . ?
C81B C82B 1.402(10) . ?
C81B C86B 1.391(10) . ?
C81B B2 1.646(10) . ?
C82B C83B 1.375(10) . ?
C83B C84B 1.375(11) . ?
C84B C85B 1.377(11) . ?
C85B C86B 1.394(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Dy1 C2 31.2(2) . . ?
C1 Dy1 C3 52.4(2) . . ?
C1 Dy1 C21A 158.5(5) . . ?
C3 Dy1 C2 31.2(2) . . ?
C4 Dy1 C1 52.9(2) . . ?
C4 Dy1 C2 52.1(2) . . ?
C4 Dy1 C3 31.8(2) . . ?
C4 Dy1 C19 153.7(4) . . ?
C4 Dy1 C20 158.1(4) . . ?
C4 Dy1 C23 147.2(4) . . ?
C4 Dy1 C21A 148.3(5) . . ?
C4 Dy1 C22A 148.0(5) . . ?
C5 Dy1 C1 32.0(2) . . ?
C5 Dy1 C2 52.3(2) . . ?
C5 Dy1 C3 53.1(2) . . ?
C5 Dy1 C4 32.6(2) . . ?
C5 Dy1 C19 124.4(4) . . ?
C5 Dy1 C20 129.9(4) . . ?
C5 Dy1 C23 141.1(4) . . ?
C5 Dy1 C21A 162.6(4) . . ?
C5 Dy1 C22A 133.6(4) . . ?
C19 Dy1 C1 116.6(4) . . ?
C19 Dy1 C2 134.1(3) . . ?
C19 Dy1 C3 165.2(3) . . ?
C20 Dy1 C1 105.4(4) . . ?
C20 Dy1 C2 108.6(5) . . ?
C20 Dy1 C3 135.7(4) . . ?
C20 Dy1 C19 31.5(5) . . ?
C21 Dy1 C1 122.7(3) . . ?
C21 Dy1 C2 108.6(4) . . ?
C21 Dy1 C3 121.5(4) . . ?
C21 Dy1 C4 152.8(4) . . ?
C21 Dy1 C5 154.4(3) . . ?
C21 Dy1 C19 53.0(5) . . ?
C21 Dy1 C20 32.1(5) . . ?
C21 Dy1 C23 53.5(5) . . ?
C22 Dy1 C1 155.3(4) . . ?
C22 Dy1 C2 135.4(3) . . ?
C22 Dy1 C3 131.3(3) . . ?
C22 Dy1 C4 146.5(4) . . ?
C22 Dy1 C5 172.0(3) . . ?
C22 Dy1 C19 53.4(5) . . ?
C22 Dy1 C20 53.3(5) . . ?
C22 Dy1 C21 32.6(4) . . ?
C22 Dy1 C23 32.5(4) . . ?
C23 Dy1 C1 147.6(3) . . ?
C23 Dy1 C2 160.7(4) . . ?
C23 Dy1 C3 160.0(3) . . ?
C23 Dy1 C19 31.9(4) . . ?
C23 Dy1 C20 52.7(5) . . ?
C21A Dy1 C2 145.0(4) . . ?
C21A Dy1 C3 140.0(4) . . ?
C22A Dy1 C1 137.7(4) . . ?
C22A Dy1 C2 156.8(5) . . ?
C22A Dy1 C3 170.0(4) . . ?
C22A Dy1 C21A 31.6(5) . . ?
C2 C1 Dy1 76.3(4) . . ?
C2 C1 C6 125.3(6) . . ?
C5 C1 Dy1 71.0(4) . . ?
C5 C1 C2 107.7(6) . . ?
C5 C1 C6 126.2(6) . . ?
C6 C1 Dy1 126.3(5) . . ?
C1 C2 Dy1 72.5(4) . . ?
C1 C2 C3 108.9(6) . . ?
C1 C2 C7 125.6(6) . . ?
C3 C2 Dy1 73.5(4) . . ?
C3 C2 C7 123.9(6) . . ?
C7 C2 Dy1 131.7(4) . . ?
C2 C3 Dy1 75.3(4) . . ?
C2 C3 C10 124.8(7) . . ?
C4 C3 Dy1 71.0(4) . . ?
C4 C3 C2 107.0(6) . . ?
C4 C3 C10 127.1(7) . . ?
C10 C3 Dy1 128.2(5) . . ?
C3 C4 Dy1 77.2(4) . . ?
C3 C4 C5 108.3(6) . . ?
C3 C4 C13 125.9(7) . . ?
C5 C4 Dy1 72.8(4) . . ?
C5 C4 C13 125.8(6) . . ?
C13 C4 Dy1 117.5(5) . . ?
C1 C5 Dy1 77.1(4) . . ?
C1 C5 C4 108.1(6) . . ?
C1 C5 C16 125.6(6) . . ?
C4 C5 Dy1 74.6(4) . . ?
C4 C5 C16 126.3(6) . . ?
C16 C5 Dy1 113.9(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 106.3 . . ?
C8 C7 C2 108.9(6) . . ?
C8 C7 H7 106.3 . . ?
C9 C7 C2 117.0(6) . . ?
C9 C7 H7 106.3 . . ?
C9 C7 C8 111.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10 103.4 . . ?
C11 C10 C3 110.9(6) . . ?
C11 C10 H10 103.4 . . ?
C12 C10 C3 117.5(7) . . ?
C12 C10 H10 103.4 . . ?
C12 C10 C11 116.0(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13 104.7 . . ?
C14 C13 C4 113.8(6) . . ?
C14 C13 H13 104.7 . . ?
C15 C13 C4 114.0(7) . . ?
C15 C13 H13 104.7 . . ?
C15 C13 C14 113.6(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16 106.8 . . ?
C5 C16 C17 112.0(6) . . ?
C5 C16 C18 111.5(6) . . ?
C17 C16 H16 106.8 . . ?
C17 C16 C18 112.7(6) . . ?
C18 C16 H16 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Dy1 74.2(10) . . ?
C20 C19 C23 107.9(15) . . ?
C20 C19 C24 126.3(13) . . ?
C23 C19 Dy1 72.5(9) . . ?
C23 C19 C24 124.8(13) . . ?
C24 C19 Dy1 127.8(10) . . ?
C19 C20 Dy1 74.3(10) . . ?
C19 C20 C21 108.0(15) . . ?
C19 C20 C25 125.6(14) . . ?
C21 C20 Dy1 71.1(10) . . ?
C21 C20 C25 125.7(14) . . ?
C25 C20 Dy1 127.8(11) . . ?
C20 C21 Dy1 76.9(9) . . ?
C20 C21 C28 124.0(13) . . ?
C22 C21 Dy1 72.9(9) . . ?
C22 C21 C20 108.3(14) . . ?
C22 C21 C28 127.0(13) . . ?
C28 C21 Dy1 124.1(9) . . ?
C21 C22 Dy1 74.6(8) . . ?
C21 C22 C23 107.9(13) . . ?
C21 C22 C31 125.1(12) . . ?
C23 C22 Dy1 76.0(8) . . ?
C23 C22 C31 127.0(12) . . ?
C31 C22 Dy1 116.6(9) . . ?
C19 C23 Dy1 75.6(9) . . ?
C19 C23 C22 107.9(13) . . ?
C19 C23 C34 125.6(13) . . ?
C22 C23 Dy1 71.5(8) . . ?
C22 C23 C34 126.2(12) . . ?
C34 C23 Dy1 124.1(9) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25 106.1 . . ?
C26 C25 C20 108.1(11) . . ?
C26 C25 H25 106.1 . . ?
C27 C25 C20 118.4(11) . . ?
C27 C25 H25 106.1 . . ?
C27 C25 C26 111.4(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28 105.8 . . ?
C21 C28 C30 115.4(11) . . ?
C29 C28 C21 112.5(11) . . ?
C29 C28 H28 105.8 . . ?
C29 C28 C30 110.8(11) . . ?
C30 C28 H28 105.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31 105.9 . . ?
C32 C31 C22 113.6(11) . . ?
C32 C31 H31 105.9 . . ?
C33 C31 C22 114.9(12) . . ?
C33 C31 H31 105.9 . . ?
C33 C31 C32 109.9(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 H34 104.5 . . ?
C23 C34 C35 111.6(10) . . ?
C35 C34 H34 104.5 . . ?
C36 C34 C23 118.7(10) . . ?
C36 C34 H34 104.5 . . ?
C36 C34 C35 111.6(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20A C19A Dy1 73.3(13) . . ?
C20A C19A C24A 122.9(17) . . ?
C23A C19A Dy1 73.2(13) . . ?
C23A C19A C20A 108(2) . . ?
C23A C19A C24A 128(2) . . ?
C24A C19A Dy1 128.7(15) . . ?
C19A C20A Dy1 76.0(12) . . ?
C19A C20A C21A 106.8(19) . . ?
C19A C20A C25A 129.9(19) . . ?
C21A C20A Dy1 72.2(12) . . ?
C21A C20A C25A 122.7(18) . . ?
C25A C20A Dy1 123.7(13) . . ?
C20A C21A Dy1 76.5(11) . . ?
C20A C21A C28A 129.5(17) . . ?
C22A C21A Dy1 72.6(11) . . ?
C22A C21A C20A 107.8(18) . . ?
C22A C21A C28A 122.4(17) . . ?
C28A C21A Dy1 112.0(12) . . ?
C21A C22A Dy1 75.8(11) . . ?
C21A C22A C31A 128.7(18) . . ?
C23A C22A Dy1 78.2(13) . . ?
C23A C22A C21A 108.0(18) . . ?
C23A C22A C31A 123.0(17) . . ?
C31A C22A Dy1 117.1(12) . . ?
C19A C23A Dy1 76.6(15) . . ?
C19A C23A C34A 124.7(18) . . ?
C22A C23A Dy1 71.1(12) . . ?
C22A C23A C19A 109(2) . . ?
C22A C23A C34A 125.1(18) . . ?
C34A C23A Dy1 127.6(14) . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C20A C25A H25A 105.7 . . ?
C20A C25A C26A 113.8(16) . . ?
C26A C25A H25A 105.7 . . ?
C27A C25A C20A 109.7(15) . . ?
C27A C25A H25A 105.7 . . ?
C27A C25A C26A 115.4(16) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C21A C28A H28A 104.4 . . ?
C21A C28A C29A 107.4(15) . . ?
C21A C28A C30A 111.5(15) . . ?
C29A C28A H28A 104.4 . . ?
C29A C28A C30A 122.9(15) . . ?
C30A C28A H28A 104.4 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C22A C31A H31A 105.2 . . ?
C32A C31A C22A 111.2(14) . . ?
C32A C31A H31A 105.2 . . ?
C33A C31A C22A 115.5(15) . . ?
C33A C31A H31A 105.2 . . ?
C33A C31A C32A 113.3(15) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C23A C34A H34A 107.9 . . ?
C23A C34A C35A 107.3(15) . . ?
C35A C34A H34A 107.9 . . ?
C36A C34A C23A 117.5(15) . . ?
C36A C34A H34A 107.9 . . ?
C36A C34A C35A 107.9(14) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37 Dy2 C38 31.3(2) . . ?
C37 Dy2 C39 52.2(2) . . ?
C37 Dy2 C56A 110.8(7) . . ?
C38 Dy2 C56A 125.2(6) . . ?
C39 Dy2 C38 31.3(2) . . ?
C39 Dy2 C56A 156.1(6) . . ?
C40 Dy2 C37 52.7(2) . . ?
C40 Dy2 C38 52.4(2) . . ?
C40 Dy2 C39 32.0(2) . . ?
C40 Dy2 C55 154.1(4) . . ?
C40 Dy2 C56A 155.2(8) . . ?
C41 Dy2 C37 31.8(2) . . ?
C41 Dy2 C38 52.3(2) . . ?
C41 Dy2 C39 53.0(2) . . ?
C41 Dy2 C40 32.3(2) . . ?
C41 Dy2 C55 124.1(4) . . ?
C41 Dy2 C58 154.5(3) . . ?
C41 Dy2 C56A 123.5(8) . . ?
C55 Dy2 C37 114.7(4) . . ?
C55 Dy2 C38 131.2(3) . . ?
C55 Dy2 C39 162.3(3) . . ?
C56 Dy2 C37 146.1(3) . . ?
C56 Dy2 C38 159.5(4) . . ?
C56 Dy2 C39 161.6(3) . . ?
C56 Dy2 C40 148.1(4) . . ?
C56 Dy2 C41 140.7(4) . . ?
C56 Dy2 C55 32.6(4) . . ?
C56 Dy2 C58 53.9(5) . . ?
C57 Dy2 C37 154.8(4) . . ?
C57 Dy2 C38 135.6(3) . . ?
C57 Dy2 C39 132.4(4) . . ?
C57 Dy2 C40 147.8(4) . . ?
C57 Dy2 C41 172.0(3) . . ?
C57 Dy2 C55 53.1(6) . . ?
C57 Dy2 C56 32.5(4) . . ?
C57 Dy2 C58 32.2(4) . . ?
C58 Dy2 C37 122.8(3) . . ?
C58 Dy2 C38 107.8(3) . . ?
C58 Dy2 C39 120.4(4) . . ?
C58 Dy2 C40 151.9(4) . . ?
C58 Dy2 C55 53.1(5) . . ?
C57A Dy2 C37 137.8(5) . . ?
C57A Dy2 C38 155.4(6) . . ?
C57A Dy2 C39 169.9(5) . . ?
C57A Dy2 C40 149.6(7) . . ?
C57A Dy2 C41 135.0(6) . . ?
C57A Dy2 C56A 30.7(8) . . ?
C57A Dy2 C58A 33.1(8) . . ?
C58A Dy2 C37 159.1(7) . . ?
C58A Dy2 C38 142.9(5) . . ?
C58A Dy2 C39 137.5(7) . . ?
C58A Dy2 C40 147.3(7) . . ?
C58A Dy2 C41 164.7(5) . . ?
C58A Dy2 C56A 52.8(10) . . ?
C38 C37 Dy2 75.3(4) . . ?
C38 C37 C41 108.1(6) . . ?
C38 C37 C42 127.1(6) . . ?
C41 C37 Dy2 72.1(4) . . ?
C41 C37 C42 124.2(6) . . ?
C42 C37 Dy2 125.5(5) . . ?
C37 C38 Dy2 73.4(4) . . ?
C37 C38 C39 108.9(6) . . ?
C37 C38 C43 125.0(6) . . ?
C39 C38 Dy2 74.2(4) . . ?
C39 C38 C43 124.4(6) . . ?
C43 C38 Dy2 130.6(5) . . ?
C38 C39 Dy2 74.5(4) . . ?
C38 C39 C40 107.3(6) . . ?
C38 C39 C46 125.0(6) . . ?
C40 C39 Dy2 72.2(4) . . ?
C40 C39 C46 126.9(6) . . ?
C46 C39 Dy2 126.7(5) . . ?
C39 C40 Dy2 75.8(4) . . ?
C39 C40 C49 125.8(6) . . ?
C41 C40 Dy2 72.9(4) . . ?
C41 C40 C39 107.6(6) . . ?
C41 C40 C49 126.4(6) . . ?
C49 C40 Dy2 121.3(5) . . ?
C37 C41 Dy2 76.1(4) . . ?
C37 C41 C40 108.2(6) . . ?
C37 C41 C52 126.0(6) . . ?
C40 C41 Dy2 74.8(4) . . ?
C40 C41 C52 125.6(6) . . ?
C52 C41 Dy2 119.1(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43 106.5 . . ?
C44 C43 C38 108.7(6) . . ?
C44 C43 H43 106.5 . . ?
C45 C43 C38 116.8(6) . . ?
C45 C43 H43 106.5 . . ?
C45 C43 C44 111.3(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 103.8 . . ?
C47 C46 C39 109.9(6) . . ?
C47 C46 H46 103.8 . . ?
C48 C46 C39 118.2(7) . . ?
C48 C46 H46 103.8 . . ?
C48 C46 C47 115.3(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 H49 105.4 . . ?
C40 C49 C50 111.2(6) . . ?
C40 C49 C51 115.8(6) . . ?
C50 C49 H49 105.4 . . ?
C51 C49 H49 105.4 . . ?
C51 C49 C50 112.7(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C52 H52 106.4 . . ?
C41 C52 C53 111.7(6) . . ?
C41 C52 C54 113.7(6) . . ?
C53 C52 H52 106.4 . . ?
C53 C52 C54 111.7(6) . . ?
C54 C52 H52 106.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Dy2 71.6(9) . . ?
C56 C55 C60 123.6(12) . . ?
C59 C55 Dy2 75.5(10) . . ?
C59 C55 C56 108.2(15) . . ?
C59 C55 C60 127.8(13) . . ?
C60 C55 Dy2 124.6(11) . . ?
C55 C56 Dy2 75.8(9) . . ?
C55 C56 C61 126.4(12) . . ?
C57 C56 Dy2 72.1(9) . . ?
C57 C56 C55 106.1(14) . . ?
C57 C56 C61 127.4(12) . . ?
C61 C56 Dy2 119.1(9) . . ?
C56 C57 Dy2 75.5(9) . . ?
C56 C57 C64 124.5(12) . . ?
C58 C57 Dy2 76.2(9) . . ?
C58 C57 C56 110.6(14) . . ?
C58 C57 C64 124.9(12) . . ?
C64 C57 Dy2 112.6(10) . . ?
C57 C58 Dy2 71.5(9) . . ?
C57 C58 C59 107.0(14) . . ?
C57 C58 C67 127.1(12) . . ?
C59 C58 Dy2 76.8(9) . . ?
C59 C58 C67 125.1(13) . . ?
C67 C58 Dy2 125.4(9) . . ?
C55 C59 Dy2 73.0(10) . . ?
C55 C59 C58 108.1(15) . . ?
C55 C59 C70 126.0(13) . . ?
C58 C59 Dy2 71.3(10) . . ?
C58 C59 C70 125.1(13) . . ?
C70 C59 Dy2 129.5(10) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61 105.0 . . ?
C56 C61 C63 108.3(9) . . ?
C62 C61 C56 115.6(11) . . ?
C62 C61 H61 105.0 . . ?
C62 C61 C63 116.6(10) . . ?
C63 C61 H61 105.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 H64 105.8 . . ?
C57 C64 C66 109.4(11) . . ?
C65 C64 C57 114.8(11) . . ?
C65 C64 H64 105.8 . . ?
C65 C64 C66 114.3(11) . . ?
C66 C64 H64 105.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C67 H67 104.0 . . ?
C68 C67 C58 112.7(10) . . ?
C68 C67 H67 104.0 . . ?
C69 C67 C58 119.8(12) . . ?
C69 C67 H67 104.0 . . ?
C69 C67 C68 110.3(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C59 C70 H70 108.2 . . ?
C59 C70 C71 105.3(10) . . ?
C59 C70 C72 117.7(10) . . ?
C71 C70 H70 108.2 . . ?
C72 C70 H70 108.2 . . ?
C72 C70 C71 108.8(9) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C56A C55A Dy2 71.2(18) . . ?
C56A C55A C60A 125(2) . . ?
C59A C55A Dy2 72.2(17) . . ?
C59A C55A C56A 106(3) . . ?
C59A C55A C60A 126(2) . . ?
C60A C55A Dy2 136.6(19) . . ?
C55A C56A Dy2 78(2) . . ?
C55A C56A C61A 126(2) . . ?
C57A C56A Dy2 70.2(18) . . ?
C57A C56A C55A 109(3) . . ?
C57A C56A C61A 124(2) . . ?
C61A C56A Dy2 129(2) . . ?
C56A C57A Dy2 79.2(19) . . ?
C56A C57A C58A 110(3) . . ?
C56A C57A C64A 126(2) . . ?
C58A C57A Dy2 73.8(17) . . ?
C58A C57A C64A 124(2) . . ?
C64A C57A Dy2 116.7(16) . . ?
C57A C58A Dy2 73.0(17) . . ?
C57A C58A C67A 122(2) . . ?
C59A C58A Dy2 79.2(17) . . ?
C59A C58A C57A 105(3) . . ?
C59A C58A C67A 133(2) . . ?
C67A C58A Dy2 114.4(18) . . ?
C55A C59A Dy2 77.2(16) . . ?
C55A C59A C70A 131(2) . . ?
C58A C59A Dy2 69.5(17) . . ?
C58A C59A C55A 110(3) . . ?
C58A C59A C70A 118(2) . . ?
C70A C59A Dy2 123.3(18) . . ?
C55A C60A H60D 109.5 . . ?
C55A C60A H60E 109.5 . . ?
C55A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C56A C61A H61A 104.0 . . ?
C62A C61A C56A 111(2) . . ?
C62A C61A H61A 104.0 . . ?
C63A C61A C56A 118(2) . . ?
C63A C61A H61A 104.0 . . ?
C63A C61A C62A 113.9(17) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C57A C64A H64A 97.5 . . ?
C65A C64A C57A 110.9(19) . . ?
C65A C64A H64A 97.5 . . ?
C66A C64A C57A 128(2) . . ?
C66A C64A H64A 97.5 . . ?
C66A C64A C65A 115.6(18) . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C58A C67A H67A 104.0 . . ?
C68A C67A C58A 110(2) . . ?
C68A C67A H67A 104.0 . . ?
C69A C67A C58A 114(2) . . ?
C69A C67A H67A 104.0 . . ?
C69A C67A C68A 119(2) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C59A C70A H70A 100.9 . . ?
C59A C70A C72A 111.3(18) . . ?
C71A C70A C59A 112(2) . . ?
C71A C70A H70A 100.9 . . ?
C71A C70A C72A 126.2(18) . . ?
C72A C70A H70A 100.9 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C12B C11B C16B 111.5(6) . . ?
C12B C11B B1 127.4(6) . . ?
C16B C11B B1 120.9(6) . . ?
F12B C12B C11B 119.9(6) . . ?
F12B C12B C13B 115.3(6) . . ?
C13B C12B C11B 124.7(7) . . ?
F13B C13B C12B 121.0(7) . . ?
F13B C13B C14B 118.6(7) . . ?
C14B C13B C12B 120.4(7) . . ?
F14B C14B C13B 121.1(7) . . ?
F14B C14B C15B 120.9(7) . . ?
C15B C14B C13B 118.0(7) . . ?
F15B C15B C14B 119.3(7) . . ?
F15B C15B C16B 120.9(7) . . ?
C14B C15B C16B 119.8(7) . . ?
F16B C16B C11B 118.6(6) . . ?
F16B C16B C15B 115.9(6) . . ?
C15B C16B C11B 125.5(6) . . ?
C22B C21B B1 125.9(6) . . ?
C26B C21B C22B 112.4(6) . . ?
C26B C21B B1 121.3(6) . . ?
F22B C22B C21B 120.7(6) . . ?
F22B C22B C23B 115.3(7) . . ?
C23B C22B C21B 124.0(7) . . ?
F23B C23B C22B 120.0(7) . . ?
F23B C23B C24B 119.5(7) . . ?
C22B C23B C24B 120.4(7) . . ?
F24B C24B C23B 121.0(8) . . ?
F24B C24B C25B 120.3(8) . . ?
C25B C24B C23B 118.6(7) . . ?
F25B C25B C24B 120.2(7) . . ?
F25B C25B C26B 120.6(8) . . ?
C24B C25B C26B 119.1(8) . . ?
F26B C26B C21B 118.8(6) . . ?
F26B C26B C25B 115.7(7) . . ?
C21B C26B C25B 125.4(8) . . ?
C32B C31B B1 125.2(7) . . ?
C36B C31B C32B 112.6(7) . . ?
C36B C31B B1 121.3(6) . . ?
F32B C32B C31B 121.4(7) . . ?
F32B C32B C33B 114.5(7) . . ?
C33B C32B C31B 124.1(8) . . ?
F33B C33B C32B 120.1(8) . . ?
F33B C33B C34B 120.8(8) . . ?
C34B C33B C32B 119.0(7) . . ?
F34B C34B C33B 119.8(8) . . ?
C35B C34B F34B 120.1(9) . . ?
C35B C34B C33B 120.1(7) . . ?
F35B C35B C34B 120.3(7) . . ?
F35B C35B C36B 120.9(8) . . ?
C34B C35B C36B 118.7(8) . . ?
F36B C36B C31B 118.6(6) . . ?
F36B C36B C35B 115.9(7) . . ?
C31B C36B C35B 125.4(8) . . ?
C42B C41B C46B 113.0(7) . . ?
C42B C41B B1 121.5(6) . . ?
C46B C41B B1 125.3(6) . . ?
F42B C42B C41B 119.2(7) . . ?
F42B C42B C43B 115.5(7) . . ?
C41B C42B C43B 125.3(7) . . ?
F43B C43B C42B 120.9(7) . . ?
F43B C43B C44B 119.7(7) . . ?
C44B C43B C42B 119.3(7) . . ?
F44B C44B C43B 120.0(8) . . ?
F44B C44B C45B 121.6(8) . . ?
C43B C44B C45B 118.5(8) . . ?
F45B C45B C46B 118.8(8) . . ?
C44B C45B F45B 120.2(8) . . ?
C44B C45B C46B 121.0(8) . . ?
F46B C46B C41B 121.0(6) . . ?
F46B C46B C45B 116.2(7) . . ?
C45B C46B C41B 122.8(8) . . ?
C11B B1 C21B 112.5(6) . . ?
C11B B1 C31B 113.9(6) . . ?
C11B B1 C41B 101.9(5) . . ?
C21B B1 C41B 114.8(5) . . ?
C31B B1 C21B 101.7(6) . . ?
C31B B1 C41B 112.5(6) . . ?
C52B C51B C56B 113.5(6) . . ?
C52B C51B B2 119.8(6) . . ?
C56B C51B B2 126.5(6) . . ?
F52B C52B C51B 119.2(6) . . ?
F52B C52B C53B 116.1(6) . . ?
C53B C52B C51B 124.7(6) . . ?
F53B C53B C52B 121.1(7) . . ?
F53B C53B C54B 119.5(7) . . ?
C52B C53B C54B 119.4(7) . . ?
F54B C54B C53B 120.6(7) . . ?
F54B C54B C55B 120.7(7) . . ?
C55B C54B C53B 118.7(7) . . ?
F55B C55B C54B 119.6(7) . . ?
F55B C55B C56B 119.8(6) . . ?
C54B C55B C56B 120.6(6) . . ?
F56B C56B C51B 121.0(6) . . ?
F56B C56B C55B 115.9(6) . . ?
C55B C56B C51B 123.1(6) . . ?
C62B C61B C66B 113.4(6) . . ?
C62B C61B B2 127.3(6) . . ?
C66B C61B B2 119.2(6) . . ?
F62B C62B C61B 121.2(6) . . ?
F62B C62B C63B 115.2(6) . . ?
C63B C62B C61B 123.5(6) . . ?
F63B C63B C62B 120.4(6) . . ?
F63B C63B C64B 119.2(6) . . ?
C62B C63B C64B 120.4(7) . . ?
F64B C64B C63B 120.6(6) . . ?
F64B C64B C65B 121.6(7) . . ?
C65B C64B C63B 117.8(7) . . ?
F65B C65B C64B 119.3(6) . . ?
F65B C65B C66B 120.5(6) . . ?
C66B C65B C64B 120.2(6) . . ?
F66B C66B C61B 119.1(6) . . ?
F66B C66B C65B 116.3(6) . . ?
C65B C66B C61B 124.6(6) . . ?
C72B C71B C76B 112.5(6) . . ?
C72B C71B B2 126.4(6) . . ?
C76B C71B B2 120.6(6) . . ?
F72B C72B C71B 121.2(6) . . ?
F72B C72B C73B 114.6(6) . . ?
C73B C72B C71B 124.1(7) . . ?
F73B C73B C72B 120.3(7) . . ?
F73B C73B C74B 119.6(6) . . ?
C74B C73B C72B 120.0(7) . . ?
F74B C74B C73B 120.6(7) . . ?
F74B C74B C75B 121.2(7) . . ?
C75B C74B C73B 118.3(6) . . ?
F75B C75B C74B 119.7(6) . . ?
F75B C75B C76B 120.2(7) . . ?
C76B C75B C74B 120.0(7) . . ?
F76B C76B C71B 118.4(6) . . ?
F76B C76B C75B 116.5(6) . . ?
C75B C76B C71B 125.0(7) . . ?
C82B C81B B2 119.6(6) . . ?
C86B C81B C82B 113.1(6) . . ?
C86B C81B B2 126.7(6) . . ?
F82B C82B C81B 119.3(6) . . ?
F82B C82B C83B 116.0(6) . . ?
C83B C82B C81B 124.7(7) . . ?
F83B C83B C82B 120.9(7) . . ?
F83B C83B C84B 119.2(7) . . ?
C82B C83B C84B 119.9(7) . . ?
F84B C84B C83B 121.4(7) . . ?
F84B C84B C85B 120.2(7) . . ?
C83B C84B C85B 118.4(7) . . ?
F85B C85B C84B 119.6(7) . . ?
F85B C85B C86B 120.1(7) . . ?
C84B C85B C86B 120.3(7) . . ?
F86B C86B C81B 121.2(6) . . ?
F86B C86B C85B 115.2(6) . . ?
C81B C86B C85B 123.5(7) . . ?
C51B B2 C61B 102.3(5) . . ?
C51B B2 C71B 112.3(5) . . ?
C61B B2 C71B 114.3(5) . . ?
C81B B2 C51B 115.3(6) . . ?
C81B B2 C61B 112.1(5) . . ?
C81B B2 C71B 101.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8197(7)
2 0.1803(7)

