# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_CAM39x3x2
_database_code_depnum_ccdc_archive 'CCDC 1994456'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;CNRS University of Rennes
France
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 20 avril 2018                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H63 Dy F18 O14 P2'
_chemical_formula_sum            'C75 H63 Dy F18 O14 P2'
_chemical_formula_weight         1754.69
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'
_space_group_IT_number           91
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'


_diffrn_orient_matrix_UB_11      0.0257346
_diffrn_orient_matrix_UB_21      -0.0467191
_diffrn_orient_matrix_UB_31      -0.0059253
_diffrn_orient_matrix_UB_12      -0.0373168
_diffrn_orient_matrix_UB_22      -0.0161112
_diffrn_orient_matrix_UB_32      -0.0350419
_diffrn_orient_matrix_UB_13      0.0204945
_diffrn_orient_matrix_UB_23      0.0149276
_diffrn_orient_matrix_UB_33      -0.0286882

_cell_length_a                   18.634(4)
_cell_length_b                   18.634
_cell_length_c                   26.119(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9069(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      2.1859
_cell_measurement_theta_max      27.6476
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3532
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.867

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1984
_diffrn_reflns_av_uneti/neti     0.1521
_diffrn_reflns_number            53524
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             10306
_reflns_number_gt                5643
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+141.7895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10306
_refine_ls_number_parameters     462
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2855
_refine_ls_wR_factor_gt          0.2219
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(4)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.55780(7) 0.000000 0.750000 0.0425(3) Uani 1 2 d S T P . .
P1 P 0.4920(3) 0.0302(2) 0.62007(15) 0.0335(10) Uani 1 1 d . . . . .
O1 O 0.6592(7) -0.0353(6) 0.7964(4) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.5921(7) -0.1108(7) 0.7165(4) 0.037(3) Uani 1 1 d . . . . .
O3 O 0.4622(6) -0.0761(6) 0.7531(4) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.5211(5) 0.0007(6) 0.6668(3) 0.028(2) Uani 1 1 d . . . . .
O5 O 0.4110(6) 0.0459(6) 0.6259(4) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.5288(6) 0.0988(7) 0.6004(4) 0.037(3) Uani 1 1 d . . . . .
O7 O 0.4940(7) -0.0195(6) 0.5735(4) 0.040(3) Uani 1 1 d . . . . .
C1 C 0.7636(9) -0.0656(14) 0.8313(8) 0.054(4) Uani 1 1 d . . . . .
C2 C 0.7236(10) -0.0305(13) 0.7918(8) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.7601(13) 0.000000 0.750000 0.054(4) Uani 1 2 d S T P . .
H3 H 0.811093 0.000001 0.750001 0.065 Uiso 1 2 calc R U P . .
C6 C 0.5964(11) -0.2117(9) 0.6686(6) 0.052(2) Uani 1 1 d D . . . .
C7 C 0.5555(14) -0.1588(10) 0.6973(8) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.4788(12) -0.1667(10) 0.6974(8) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.455921 -0.199428 0.674874 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4384(14) -0.1248(10) 0.7317(7) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.3570(13) -0.1345(10) 0.7263(9) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.3788(9) 0.0862(9) 0.5864(6) 0.034(4) Uani 1 1 d . . . . .
C12 C 0.3354(10) 0.0482(11) 0.5554(7) 0.047(5) Uani 1 1 d . . . . .
H12 H 0.324123 -0.000772 0.561566 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3089(11) 0.0848(11) 0.5144(8) 0.051(5) Uani 1 1 d . . . . .
H13 H 0.276664 0.061038 0.491903 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3272(10) 0.1560(11) 0.5043(9) 0.051(5) Uani 1 1 d . . . . .
C15 C 0.2987(14) 0.1880(13) 0.4555(8) 0.064(7) Uani 1 1 d . . . . .
H15A H 0.324739 0.167241 0.425972 0.077 Uiso 1 1 calc R U . . .
H15B H 0.247256 0.175833 0.451850 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3074(12) 0.2676(13) 0.4553(8) 0.060(6) Uani 1 1 d . . . . .
H16A H 0.297652 0.286671 0.420618 0.072 Uiso 1 1 calc R U . . .
H16B H 0.272892 0.289672 0.479433 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3811(14) 0.2854(11) 0.4706(9) 0.058(6) Uani 1 1 d . . . . .
H17A H 0.389888 0.337130 0.464868 0.070 Uiso 1 1 calc R U . . .
H17B H 0.415358 0.257986 0.449224 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3938(12) 0.2676(13) 0.5268(8) 0.055(6) Uani 1 1 d . . . . .
H18A H 0.445334 0.272873 0.535095 0.066 Uiso 1 1 calc R U . . .
H18B H 0.366301 0.301211 0.548700 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3698(10) 0.1909(10) 0.5373(6) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.3968(9) 0.1557(9) 0.5806(6) 0.031(3) Uani 1 1 d . . . . .
C21 C 0.4435(10) 0.1925(9) 0.6177(6) 0.036(4) Uani 1 1 d . . . . .
C22 C 0.4262(11) 0.2494(9) 0.6494(6) 0.041(5) Uani 1 1 d . . . . .
C23 C 0.3506(11) 0.2763(13) 0.6488(10) 0.060(6) Uani 1 1 d . . . . .
H23A H 0.342877 0.303832 0.616821 0.073 Uiso 1 1 calc R U . . .
H23B H 0.317720 0.234585 0.648125 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3315(15) 0.3226(14) 0.6931(11) 0.076(8) Uani 1 1 d . . . . .
H24A H 0.286942 0.349092 0.684778 0.092 Uiso 1 1 calc R U . . .
H24B H 0.321215 0.291502 0.722927 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3875(17) 0.3750(13) 0.7077(11) 0.087(10) Uani 1 1 d . . . . .
H25A H 0.392564 0.410935 0.680064 0.105 Uiso 1 1 calc R U . . .
H25B H 0.371941 0.400569 0.739050 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4558(13) 0.3424(12) 0.7170(7) 0.056(6) Uani 1 1 d . . . . .
H26A H 0.456721 0.325506 0.752919 0.067 Uiso 1 1 calc R U . . .
H26B H 0.493127 0.379922 0.713623 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4775(12) 0.2779(11) 0.6817(7) 0.046(5) Uani 1 1 d . . . . .
C28 C 0.5418(11) 0.2502(11) 0.6862(7) 0.047(5) Uani 1 1 d . . . . .
H28 H 0.575802 0.271523 0.708566 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5598(11) 0.1904(10) 0.6584(6) 0.040(4) Uani 1 1 d . . . . .
H29 H 0.605575 0.168378 0.661672 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5100(10) 0.1647(11) 0.6267(8) 0.045(5) Uani 1 1 d . . . . .
C31 C 0.5527(10) -0.0567(9) 0.5535(5) 0.032(4) Uani 1 1 d . . . . .
C32 C 0.6188(11) -0.0506(12) 0.5718(7) 0.047(5) Uani 1 1 d . . . . .
H32 H 0.628136 -0.021766 0.601016 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6724(12) -0.0857(12) 0.5483(7) 0.055(6) Uani 1 1 d . . . . .
H33 H 0.719472 -0.081578 0.561940 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6622(13) -0.1278(12) 0.5051(9) 0.064(7) Uani 1 1 d . . . . .
C35 C 0.7230(15) -0.1628(17) 0.4810(8) 0.075(7) Uani 1 1 d . . . . .
H35A H 0.764096 -0.129075 0.480400 0.090 Uiso 1 1 calc R U . . .
H35B H 0.737161 -0.204935 0.501707 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7077(16) -0.1861(15) 0.4287(8) 0.077(10) Uani 1 1 d . . . . .
H36A H 0.747733 -0.216035 0.415876 0.093 Uiso 1 1 calc R U . . .
H36B H 0.703028 -0.143778 0.406100 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6406(17) -0.2279(12) 0.4278(8) 0.071(9) Uani 1 1 d . . . . .
H37A H 0.644057 -0.268053 0.452448 0.085 Uiso 1 1 calc R U . . .
H37B H 0.633495 -0.248409 0.393187 0.085 Uiso 1 1 calc R U . . .
C38 C 0.5762(18) -0.1801(13) 0.4417(8) 0.080(9) Uani 1 1 d . . . . .
H38A H 0.563883 -0.149259 0.412108 0.096 Uiso 1 1 calc R U . . .
H38B H 0.534170 -0.210702 0.449440 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5932(14) -0.1340(10) 0.4872(6) 0.053(6) Uani 1 1 d . . . . .
C40 C 0.5376(11) -0.0962(9) 0.5111(6) 0.045(5) Uani 1 1 d . . . . .
F1 F 0.7496(8) -0.1362(9) 0.8331(5) 0.079(4) Uani 1 1 d . . . . .
F2 F 0.8349(6) -0.0651(11) 0.8243(6) 0.104(6) Uani 1 1 d . . . . .
F3 F 0.7531(9) -0.0397(8) 0.8755(5) 0.085(5) Uani 1 1 d . . . . .
F4 F 0.6664(11) -0.1963(11) 0.6624(8) 0.096(5) Uani 0.658(17) 1 d D . P A 1
F5 F 0.5975(13) -0.2766(10) 0.6904(8) 0.096(5) Uani 0.658(17) 1 d D . P A 1
F6 F 0.5741(13) -0.2245(12) 0.6207(7) 0.096(5) Uani 0.658(17) 1 d D . P A 1
F4B F 0.5550(18) -0.2592(18) 0.6441(14) 0.096(5) Uani 0.342(17) 1 d D . P A 2
F5B F 0.639(2) -0.1853(19) 0.6323(12) 0.096(5) Uani 0.342(17) 1 d D . P A 2
F6B F 0.639(2) -0.2515(19) 0.6979(12) 0.096(5) Uani 0.342(17) 1 d D . P A 2
F7 F 0.3393(10) -0.1941(9) 0.7040(5) 0.101(6) Uani 1 1 d . . . . .
F8 F 0.3332(7) -0.1357(8) 0.7726(5) 0.072(4) Uani 1 1 d . . . . .
F9 F 0.3277(8) -0.0812(9) 0.7034(8) 0.115(7) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O3 2.278(11) . ?
Dy1 O3 2.278(11) 6_556 ?
Dy1 O4 2.278(9) . ?
Dy1 O4 2.278(9) 6_556 ?
Dy1 O2 2.331(12) . ?
Dy1 O2 2.331(12) 6_556 ?
Dy1 O1 2.338(12) 6_556 ?
Dy1 O1 2.338(12) . ?
P1 O4 1.444(10) . ?
P1 O7 1.530(11) . ?
P1 O6 1.538(13) . ?
P1 O5 1.545(12) . ?
O1 C2 1.21(2) . ?
O2 C7 1.23(2) . ?
O3 C9 1.15(2) . ?
O5 C11 1.410(18) . ?
O6 C30 1.45(2) . ?
O7 C31 1.395(19) . ?
C1 F3 1.27(3) . ?
C1 F2 1.34(2) . ?
C1 F1 1.34(3) . ?
C1 C2 1.43(3) . ?
C2 C3 1.40(2) . ?
C3 H3 0.9500 . ?
C6 F5B 1.330(16) . ?
C6 F6B 1.329(16) . ?
C6 F5 1.337(15) . ?
C6 F6 1.340(15) . ?
C6 F4 1.345(15) . ?
C6 F4B 1.338(16) . ?
C6 C7 1.45(3) . ?
C7 C8 1.44(3) . ?
C8 C9 1.41(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.53(3) . ?
C10 F9 1.28(2) . ?
C10 F8 1.29(2) . ?
C10 F7 1.30(2) . ?
C11 C20 1.35(2) . ?
C11 C12 1.35(2) . ?
C12 C13 1.36(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9500 . ?
C14 C19 1.34(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.49(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.47(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.52(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.52(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.40(2) . ?
C20 C21 1.47(2) . ?
C21 C30 1.36(3) . ?
C21 C22 1.38(2) . ?
C22 C27 1.38(3) . ?
C22 C23 1.50(3) . ?
C23 C24 1.49(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.48(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.43(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.57(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.31(3) . ?
C28 C29 1.37(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.33(3) . ?
C29 H29 0.9500 . ?
C31 C32 1.33(3) . ?
C31 C40 1.36(2) . ?
C32 C33 1.34(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9500 . ?
C34 C39 1.37(3) . ?
C34 C35 1.45(3) . ?
C35 C36 1.46(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.47(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.54(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.50(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.40(3) . ?
C40 C40 1.52(4) 5_656 ?

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
O3 Dy1 O3 77.1(6) . 6_556 ?
O3 Dy1 O4 78.6(4) . . ?
O3 Dy1 O4 74.2(4) 6_556 . ?
O3 Dy1 O4 74.2(4) . 6_556 ?
O3 Dy1 O4 78.6(4) 6_556 6_556 ?
O4 Dy1 O4 145.0(5) . 6_556 ?
O3 Dy1 O2 71.1(4) . . ?
O3 Dy1 O2 138.8(4) 6_556 . ?
O4 Dy1 O2 74.3(4) . . ?
O4 Dy1 O2 115.8(4) 6_556 . ?
O3 Dy1 O2 138.8(4) . 6_556 ?
O3 Dy1 O2 71.1(4) 6_556 6_556 ?
O4 Dy1 O2 115.8(4) . 6_556 ?
O4 Dy1 O2 74.3(4) 6_556 6_556 ?
O2 Dy1 O2 148.2(6) . 6_556 ?
O3 Dy1 O1 145.6(4) . 6_556 ?
O3 Dy1 O1 116.0(4) 6_556 6_556 ?
O4 Dy1 O1 75.4(4) . 6_556 ?
O4 Dy1 O1 137.6(4) 6_556 6_556 ?
O2 Dy1 O1 80.4(4) . 6_556 ?
O2 Dy1 O1 73.9(4) 6_556 6_556 ?
O3 Dy1 O1 116.0(4) . . ?
O3 Dy1 O1 145.6(4) 6_556 . ?
O4 Dy1 O1 137.6(4) . . ?
O4 Dy1 O1 75.4(4) 6_556 . ?
O2 Dy1 O1 73.9(4) . . ?
O2 Dy1 O1 80.4(4) 6_556 . ?
O1 Dy1 O1 72.2(6) 6_556 . ?
O4 P1 O7 115.7(7) . . ?
O4 P1 O6 115.6(6) . . ?
O7 P1 O6 103.0(6) . . ?
O4 P1 O5 110.8(6) . . ?
O7 P1 O5 102.5(7) . . ?
O6 P1 O5 108.1(7) . . ?
C2 O1 Dy1 136.8(13) . . ?
C7 O2 Dy1 130.1(15) . . ?
C9 O3 Dy1 140.6(14) . . ?
P1 O4 Dy1 157.1(7) . . ?
C11 O5 P1 116.4(10) . . ?
C30 O6 P1 115.9(11) . . ?
C31 O7 P1 128.1(12) . . ?
F3 C1 F2 106.0(18) . . ?
F3 C1 F1 108.2(18) . . ?
F2 C1 F1 102(2) . . ?
F3 C1 C2 114(2) . . ?
F2 C1 C2 114.4(18) . . ?
F1 C1 C2 111.8(18) . . ?
O1 C2 C3 126.0(19) . . ?
O1 C2 C1 114.2(18) . . ?
C3 C2 C1 119.5(17) . . ?
C2 C3 C2 122(2) . 6_556 ?
C2 C3 H3 118.9 . . ?
C2 C3 H3 118.9 6_556 . ?
F5B C6 F6B 105.2(15) . . ?
F5 C6 F6 103.9(13) . . ?
F5 C6 F4 103.3(14) . . ?
F6 C6 F4 103.1(14) . . ?
F5B C6 F4B 104.3(15) . . ?
F6B C6 F4B 104.5(15) . . ?
F5B C6 C7 115(2) . . ?
F6B C6 C7 113(2) . . ?
F5 C6 C7 113.8(18) . . ?
F6 C6 C7 116.0(18) . . ?
F4 C6 C7 115.2(17) . . ?
F4B C6 C7 113(2) . . ?
O2 C7 C8 129(2) . . ?
O2 C7 C6 114(2) . . ?
C8 C7 C6 117.0(18) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
O3 C9 C8 123(2) . . ?
O3 C9 C10 121(2) . . ?
C8 C9 C10 114.0(18) . . ?
F9 C10 F8 108(2) . . ?
F9 C10 F7 110(2) . . ?
F8 C10 F7 108.7(18) . . ?
F9 C10 C9 111.8(17) . . ?
F8 C10 C9 104.8(18) . . ?
F7 C10 C9 113(2) . . ?
C20 C11 C12 126.1(16) . . ?
C20 C11 O5 119.1(14) . . ?
C12 C11 O5 114.6(16) . . ?
C11 C12 C13 115.3(19) . . ?
C11 C12 H12 122.4 . . ?
C13 C12 H12 122.4 . . ?
C12 C13 C14 122.5(18) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C19 C14 C13 119.0(17) . . ?
C19 C14 C15 124.2(19) . . ?
C13 C14 C15 117(2) . . ?
C16 C15 C14 111.0(19) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 108.9(18) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 111(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 109.4(19) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C14 C19 C20 120.3(18) . . ?
C14 C19 C18 120.9(16) . . ?
C20 C19 C18 118.7(17) . . ?
C11 C20 C19 116.8(16) . . ?
C11 C20 C21 121.5(14) . . ?
C19 C20 C21 121.6(17) . . ?
C30 C21 C22 113.4(17) . . ?
C30 C21 C20 118.4(16) . . ?
C22 C21 C20 127.9(17) . . ?
C27 C22 C21 120.0(19) . . ?
C27 C22 C23 122.0(18) . . ?
C21 C22 C23 118.0(18) . . ?
C24 C23 C22 114(2) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 115(2) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113(2) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 117(2) . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
C27 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C28 C27 C22 122.4(19) . . ?
C28 C27 C26 119.0(19) . . ?
C22 C27 C26 118.4(19) . . ?
C27 C28 C29 119.8(19) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 116.7(18) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
C29 C30 C21 127.2(18) . . ?
C29 C30 O6 115.5(16) . . ?
C21 C30 O6 117.3(16) . . ?
C32 C31 C40 122.1(17) . . ?
C32 C31 O7 123.4(15) . . ?
C40 C31 O7 114.3(16) . . ?
C31 C32 C33 119(2) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C39 C34 C33 116.9(19) . . ?
C39 C34 C35 123(2) . . ?
C33 C34 C35 120(2) . . ?
C36 C35 C34 113(2) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 110(2) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 111(2) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 111(2) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C34 C39 C40 119.9(18) . . ?
C34 C39 C38 121(2) . . ?
C40 C39 C38 119(2) . . ?
C31 C40 C39 118.9(19) . . ?
C31 C40 C40 120.1(17) . 5_656 ?
C39 C40 C40 120.9(16) . 5_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 P1 O4 Dy1 174.2(14) . . . . ?
O6 P1 O4 Dy1 53.7(18) . . . . ?
O5 P1 O4 Dy1 -69.8(17) . . . . ?
O4 P1 O5 C11 169.4(11) . . . . ?
O7 P1 O5 C11 -66.6(12) . . . . ?
O6 P1 O5 C11 41.8(12) . . . . ?
O4 P1 O6 C30 -77.4(13) . . . . ?
O7 P1 O6 C30 155.4(11) . . . . ?
O5 P1 O6 C30 47.4(12) . . . . ?
O4 P1 O7 C31 -52.2(14) . . . . ?
O6 P1 O7 C31 74.9(13) . . . . ?
O5 P1 O7 C31 -172.9(12) . . . . ?
Dy1 O1 C2 C3 -3(4) . . . . ?
Dy1 O1 C2 C1 -177.1(15) . . . . ?
F3 C1 C2 O1 -63(3) . . . . ?
F2 C1 C2 O1 175(2) . . . . ?
F1 C1 C2 O1 60(3) . . . . ?
F3 C1 C2 C3 123(2) . . . . ?
F2 C1 C2 C3 1(3) . . . . ?
F1 C1 C2 C3 -114(2) . . . . ?
O1 C2 C3 C2 1.5(17) . . . 6_556 ?
C1 C2 C3 C2 175(3) . . . 6_556 ?
Dy1 O2 C7 C8 -12(3) . . . . ?
Dy1 O2 C7 C6 164.6(10) . . . . ?
F5B C6 C7 O2 -54(3) . . . . ?
F6B C6 C7 O2 67(3) . . . . ?
F5 C6 C7 O2 111.7(19) . . . . ?
F6 C6 C7 O2 -127.9(19) . . . . ?
F4 C6 C7 O2 -7(2) . . . . ?
F4B C6 C7 O2 -174(2) . . . . ?
F5B C6 C7 C8 123(2) . . . . ?
F6B C6 C7 C8 -116(3) . . . . ?
F5 C6 C7 C8 -71(2) . . . . ?
F6 C6 C7 C8 49(2) . . . . ?
F4 C6 C7 C8 169.7(17) . . . . ?
F4B C6 C7 C8 3(3) . . . . ?
O2 C7 C8 C9 -15(3) . . . . ?
C6 C7 C8 C9 168.8(15) . . . . ?
Dy1 O3 C9 C8 17(3) . . . . ?
Dy1 O3 C9 C10 -144.8(16) . . . . ?
C7 C8 C9 O3 14(3) . . . . ?
C7 C8 C9 C10 176.6(17) . . . . ?
O3 C9 C10 F9 59(3) . . . . ?
C8 C9 C10 F9 -104(2) . . . . ?
O3 C9 C10 F8 -58(2) . . . . ?
C8 C9 C10 F8 139.2(17) . . . . ?
O3 C9 C10 F7 -176.1(18) . . . . ?
C8 C9 C10 F7 21(2) . . . . ?
P1 O5 C11 C20 -68.3(18) . . . . ?
P1 O5 C11 C12 107.3(16) . . . . ?
C20 C11 C12 C13 1(3) . . . . ?
O5 C11 C12 C13 -174.5(16) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C19 -3(3) . . . . ?
C12 C13 C14 C15 175(2) . . . . ?
C19 C14 C15 C16 -15(3) . . . . ?
C13 C14 C15 C16 167(2) . . . . ?
C14 C15 C16 C17 48(3) . . . . ?
C15 C16 C17 C18 -69(2) . . . . ?
C16 C17 C18 C19 51(2) . . . . ?
C13 C14 C19 C20 2(3) . . . . ?
C15 C14 C19 C20 -176.8(19) . . . . ?
C13 C14 C19 C18 177.5(19) . . . . ?
C15 C14 C19 C18 -1(3) . . . . ?
C17 C18 C19 C14 -16(3) . . . . ?
C17 C18 C19 C20 159.7(18) . . . . ?
C12 C11 C20 C19 -2(3) . . . . ?
O5 C11 C20 C19 172.7(14) . . . . ?
C12 C11 C20 C21 178.5(18) . . . . ?
O5 C11 C20 C21 -6(3) . . . . ?
C14 C19 C20 C11 1(3) . . . . ?
C18 C19 C20 C11 -174.9(17) . . . . ?
C14 C19 C20 C21 -179.8(18) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C11 C20 C21 C30 57(3) . . . . ?
C19 C20 C21 C30 -121.8(19) . . . . ?
C11 C20 C21 C22 -116(2) . . . . ?
C19 C20 C21 C22 65(3) . . . . ?
C30 C21 C22 C27 7(2) . . . . ?
C20 C21 C22 C27 -179.4(17) . . . . ?
C30 C21 C22 C23 -170.3(18) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C27 C22 C23 C24 -14(3) . . . . ?
C21 C22 C23 C24 164(2) . . . . ?
C22 C23 C24 C25 42(3) . . . . ?
C23 C24 C25 C26 -54(3) . . . . ?
C24 C25 C26 C27 37(3) . . . . ?
C21 C22 C27 C28 -4(3) . . . . ?
C23 C22 C27 C28 173(2) . . . . ?
C21 C22 C27 C26 179.9(16) . . . . ?
C23 C22 C27 C26 -3(3) . . . . ?
C25 C26 C27 C28 175(2) . . . . ?
C25 C26 C27 C22 -9(3) . . . . ?
C22 C27 C28 C29 -1(3) . . . . ?
C26 C27 C28 C29 175.1(17) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C21 2(3) . . . . ?
C28 C29 C30 O6 -176.1(16) . . . . ?
C22 C21 C30 C29 -6(3) . . . . ?
C20 C21 C30 C29 179.6(19) . . . . ?
C22 C21 C30 O6 171.6(15) . . . . ?
C20 C21 C30 O6 -2(3) . . . . ?
P1 O6 C30 C29 105.1(17) . . . . ?
P1 O6 C30 C21 -73.1(19) . . . . ?
P1 O7 C31 C32 -4(2) . . . . ?
P1 O7 C31 C40 -179.3(11) . . . . ?
C40 C31 C32 C33 -2(3) . . . . ?
O7 C31 C32 C33 -176.5(17) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C39 -1(3) . . . . ?
C32 C33 C34 C35 178(2) . . . . ?
C39 C34 C35 C36 17(4) . . . . ?
C33 C34 C35 C36 -163(2) . . . . ?
C34 C35 C36 C37 -51(3) . . . . ?
C35 C36 C37 C38 66(2) . . . . ?
C36 C37 C38 C39 -45(3) . . . . ?
C33 C34 C39 C40 3(3) . . . . ?
C35 C34 C39 C40 -177(2) . . . . ?
C33 C34 C39 C38 -178(2) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C37 C38 C39 C34 12(3) . . . . ?
C37 C38 C39 C40 -169.0(19) . . . . ?
C32 C31 C40 C39 3(3) . . . . ?
O7 C31 C40 C39 178.2(14) . . . . ?
C32 C31 C40 C40 -174.5(16) . . . 5_656 ?
O7 C31 C40 C40 1(2) . . . 5_656 ?
C34 C39 C40 C31 -3(3) . . . . ?
C38 C39 C40 C31 177.4(18) . . . . ?
C34 C39 C40 C40 173.9(16) . . . 5_656 ?
C38 C39 C40 C40 -5(2) . . . 5_656 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR CAM39X3X2                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_sqz
_database_code_depnum_ccdc_archive 'CCDC 1994457'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;CNRS University of Rennes
France
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: ?                                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C75 H39 Dy F18 O14 P2), 4(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C175 H136 Cl2 Dy2 F36 O28 P4'
_chemical_formula_weight         3890.61
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'


_diffrn_orient_matrix_UB_11      0.0493428
_diffrn_orient_matrix_UB_21      0.0357030
_diffrn_orient_matrix_UB_31      0.0165476
_diffrn_orient_matrix_UB_12      0.0240585
_diffrn_orient_matrix_UB_22      -0.0357301
_diffrn_orient_matrix_UB_32      0.0053516
_diffrn_orient_matrix_UB_13      0.0114429
_diffrn_orient_matrix_UB_23      0.0019608
_diffrn_orient_matrix_UB_33      -0.0383519

_cell_length_a                   15.8446(14)
_cell_length_b                   23.038(2)
_cell_length_c                   24.956(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9109.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9452
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.76
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3920
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.768

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0630
_diffrn_reflns_av_uneti/neti     0.0935
_diffrn_reflns_number            61598
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             20096
_reflns_number_gt                16241
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+116.3391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20096
_refine_ls_number_parameters     847
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.2519
_refine_ls_wR_factor_gt          0.2417
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         3.922
_refine_diff_density_min         -4.217
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.64849(4) 0.99105(3) 0.81427(3) 0.02472(17) Uani 1 1 d . . . . .
P1 P 0.7281(2) 1.02706(16) 0.95086(15) 0.0236(8) Uani 1 1 d . . . . .
P2 P 0.7401(2) 0.97272(16) 0.67872(16) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.6775(11) 1.1292(7) 0.9404(7) 0.0352(12) Uani 1 1 d . . . . .
C2 C 0.6090(11) 1.1432(7) 0.9052(7) 0.0352(12) Uani 1 1 d . . . . .
H2 H 0.561971 1.119303 0.902280 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6156(11) 1.1922(7) 0.8765(7) 0.0352(12) Uani 1 1 d . . . . .
H3 H 0.569943 1.202987 0.855333 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6863(11) 1.2277(7) 0.8766(7) 0.0352(12) Uani 1 1 d . . . . .
C5 C 0.6943(11) 1.2773(7) 0.8445(7) 0.0352(12) Uani 1 1 d . . . . .
H5 H 0.648828 1.288949 0.823552 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7680(11) 1.3092(7) 0.8431(7) 0.0352(12) Uani 1 1 d . . . . .
H6 H 0.773660 1.340799 0.820193 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8338(11) 1.2929(7) 0.8771(6) 0.0352(12) Uani 1 1 d . . . . .
H7 H 0.883196 1.314620 0.877130 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8280(11) 1.2467(7) 0.9099(7) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.874461 1.236656 0.930647 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7552(11) 1.2134(7) 0.9138(7) 0.0352(12) Uani 1 1 d . . . . .
C10 C 0.7465(11) 1.1637(7) 0.9479(7) 0.0352(12) Uani 1 1 d . . . . .
C11 C 0.8142(10) 1.1467(7) 0.9861(7) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.8475(10) 1.0933(6) 0.9843(6) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.9140(10) 1.0744(8) 1.0195(7) 0.036(4) Uani 1 1 d . . . . .
H13 H 0.938272 1.037854 1.015957 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9390(10) 1.1106(8) 1.0568(7) 0.037(4) Uani 1 1 d . . . . .
H14 H 0.980793 1.097987 1.080214 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9079(11) 1.1665(8) 1.0640(6) 0.036(4) Uani 1 1 d . . . . .
C16 C 0.8383(10) 1.1852(7) 1.0284(6) 0.030(3) Uani 1 1 d . . . . .
C17 C 0.8018(12) 1.2373(8) 1.0382(7) 0.041(4) Uani 1 1 d . . . . .
H17 H 0.759629 1.250195 1.015172 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8247(15) 1.2725(10) 1.0813(7) 0.054(6) Uani 1 1 d . . . . .
H18 H 0.795654 1.306730 1.088368 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8920(13) 1.2553(10) 1.1134(7) 0.046(5) Uani 1 1 d . . . . .
H19 H 0.910637 1.279726 1.140656 0.055 Uiso 1 1 calc R U . . .
C20 C 0.9294(11) 1.2052(9) 1.1059(7) 0.044(5) Uani 1 1 d . . . . .
H20 H 0.972247 1.194502 1.129370 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6758(9) 0.9470(6) 1.0188(6) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.7039(12) 0.9079(7) 1.0570(6) 0.034(4) Uani 1 1 d . . . . .
C23 C 0.6427(14) 0.8678(7) 1.0780(7) 0.042(4) Uani 1 1 d . . . . .
C24 C 0.666(2) 0.8256(8) 1.1185(8) 0.077(9) Uani 1 1 d . . . . .
H24 H 0.720154 0.826409 1.132963 0.092 Uiso 1 1 calc R U . . .
C25 C 0.613(2) 0.7870(10) 1.1347(10) 0.079(9) Uani 1 1 d . . . . .
H25 H 0.631398 0.757984 1.157712 0.095 Uiso 1 1 calc R U . . .
C26 C 0.529(2) 0.7874(12) 1.1189(10) 0.089(11) Uani 1 1 d . . . . .
H26 H 0.490897 0.760841 1.133107 0.107 Uiso 1 1 calc R U . . .
C27 C 0.5038(18) 0.8271(11) 1.0825(11) 0.078(9) Uani 1 1 d . . . . .
H27 H 0.447980 0.828206 1.071069 0.094 Uiso 1 1 calc R U . . .
C28 C 0.5642(15) 0.8677(8) 1.0618(7) 0.048(5) Uani 1 1 d . . . . .
C29 C 0.5327(12) 0.9088(8) 1.0218(7) 0.042(4) Uani 1 1 d . . . . .
H29 H 0.476370 0.908889 1.011456 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5906(10) 0.9477(8) 0.9999(7) 0.033(4) Uani 1 1 d . . . . .
H30 H 0.574046 0.973668 0.973407 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8837(11) 0.9353(9) 0.6509(7) 0.0406(13) Uani 1 1 d . . . . .
C32 C 0.9380(10) 0.9691(9) 0.6215(7) 0.0406(13) Uani 1 1 d . . . . .
H32 H 0.944772 1.008566 0.628045 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9837(11) 0.9395(9) 0.5802(7) 0.0406(13) Uani 1 1 d . . . . .
H33 H 1.022052 0.960380 0.559668 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9738(11) 0.8854(9) 0.5705(7) 0.0406(13) Uani 1 1 d . . . . .
C35 C 1.0158(11) 0.8559(9) 0.5246(7) 0.0406(13) Uani 1 1 d . . . . .
H35 H 1.054045 0.876932 0.504025 0.049 Uiso 1 1 calc R U . . .
C36 C 1.0014(11) 0.8014(9) 0.5117(7) 0.0406(13) Uani 1 1 d . . . . .
H36 H 1.029799 0.784914 0.482836 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9441(11) 0.7679(9) 0.5409(7) 0.0406(13) Uani 1 1 d . . . . .
H37 H 0.933654 0.729682 0.530810 0.049 Uiso 1 1 calc R U . . .
C38 C 0.9023(11) 0.7915(9) 0.5852(7) 0.0406(13) Uani 1 1 d . . . . .
H38 H 0.864934 0.768833 0.604874 0.049 Uiso 1 1 calc R U . . .
C39 C 0.9168(11) 0.8493(9) 0.6000(7) 0.0406(13) Uani 1 1 d . . . . .
C40 C 0.8724(10) 0.8760(9) 0.6447(7) 0.0406(13) Uani 1 1 d . . . . .
C41 C 0.8128(10) 0.8438(6) 0.6808(7) 0.032(3) Uani 1 1 d . . . . .
C42 C 0.7313(9) 0.8630(6) 0.6863(7) 0.029(3) Uani 1 1 d . . . . .
C43 C 0.6692(11) 0.8361(7) 0.7180(6) 0.033(4) Uani 1 1 d . . . . .
H43 H 0.615239 0.851507 0.721416 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6925(13) 0.7857(8) 0.7438(7) 0.045(5) Uani 1 1 d . . . . .
H44 H 0.652303 0.765156 0.763297 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7765(12) 0.7644(8) 0.7414(7) 0.040(4) Uani 1 1 d . . . . .
C46 C 0.7997(18) 0.7133(10) 0.7714(8) 0.063(7) Uani 1 1 d . . . . .
H46 H 0.760350 0.692834 0.791620 0.075 Uiso 1 1 calc R U . . .
C47 C 0.8806(15) 0.6970(10) 0.7688(11) 0.068(7) Uani 1 1 d . . . . .
H47 H 0.895993 0.663384 0.787036 0.081 Uiso 1 1 calc R U . . .
C48 C 0.9418(15) 0.7258(9) 0.7416(8) 0.055(6) Uani 1 1 d . . . . .
H48 H 0.997162 0.712493 0.742751 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9223(13) 0.7740(9) 0.7128(8) 0.046(5) Uani 1 1 d . . . . .
H49 H 0.964889 0.794173 0.695174 0.055 Uiso 1 1 calc R U . . .
C50 C 0.8380(11) 0.7939(7) 0.7091(7) 0.037(4) Uani 1 1 d . . . . .
C51 C 0.6710(14) 1.0455(9) 0.6060(8) 0.0524(17) Uani 1 1 d . . . . .
C52 C 0.7052(14) 1.0902(9) 0.5739(8) 0.0524(17) Uani 1 1 d . . . . .
C53 C 0.6489(16) 1.1300(8) 0.5516(7) 0.0524(17) Uani 1 1 d . . . . .
C54 C 0.6684(15) 1.1745(9) 0.5158(8) 0.0524(17) Uani 1 1 d . . . . .
H54 H 0.724999 1.179731 0.507345 0.063 Uiso 1 1 calc R U . . .
C55 C 0.6117(14) 1.2112(9) 0.4922(8) 0.0524(17) Uani 1 1 d . . . . .
H55 H 0.628418 1.237640 0.466125 0.063 Uiso 1 1 calc R U . . .
C56 C 0.5239(14) 1.2070(9) 0.5095(8) 0.0524(17) Uani 1 1 d . . . . .
H56 H 0.484179 1.233046 0.496435 0.063 Uiso 1 1 calc R U . . .
C57 C 0.5003(15) 1.1653(9) 0.5446(8) 0.0524(17) Uani 1 1 d . . . . .
H57 H 0.443987 1.163028 0.554775 0.063 Uiso 1 1 calc R U . . .
C58 C 0.5588(15) 1.1249(9) 0.5663(8) 0.0524(17) Uani 1 1 d . . . . .
C59 C 0.5364(15) 1.0817(9) 0.6025(8) 0.0524(17) Uani 1 1 d . . . . .
H59 H 0.480314 1.078663 0.613188 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5938(14) 1.0437(9) 0.6228(8) 0.0524(17) Uani 1 1 d . . . . .
H60 H 0.577724 1.016660 0.648561 0.063 Uiso 1 1 calc R U . . .
C61 C 0.8243(16) 1.1434(9) 0.7762(9) 0.058(6) Uani 1 1 d . . . . .
C62 C 0.7408(12) 1.1140(8) 0.7830(6) 0.037(4) Uani 1 1 d . . . . .
C63 C 0.6717(13) 1.1387(8) 0.7526(7) 0.045(5) Uani 1 1 d . . . . .
H63 H 0.681930 1.169770 0.729715 0.054 Uiso 1 1 calc R U . . .
C64 C 0.5944(11) 1.1177(8) 0.7567(6) 0.032(4) Uani 1 1 d . . . . .
C65 C 0.5169(17) 1.1501(11) 0.7307(9) 0.062(7) Uani 1 1 d . . . . .
C66 C 0.4147(7) 0.9293(6) 0.7171(7) 0.044(2) Uani 1 1 d D . . . .
C67 C 0.4598(10) 0.9544(9) 0.7665(8) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.4103(9) 0.9768(8) 0.8082(8) 0.044(2) Uani 1 1 d . . . . .
H68 H 0.351891 0.977978 0.804996 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4497(9) 0.9977(9) 0.8553(7) 0.044(2) Uani 1 1 d . . . . .
C70 C 0.3899(10) 1.0236(9) 0.9003(8) 0.044(2) Uani 1 1 d . . . . .
C71 C 0.6281(11) 0.8094(8) 0.8938(6) 0.056(3) Uani 1 1 d D . . . .
C72 C 0.6679(16) 0.8589(9) 0.8669(9) 0.056(3) Uani 1 1 d . . . . .
C73 C 0.7570(15) 0.8579(9) 0.8662(9) 0.056(3) Uani 1 1 d . . . . .
H73 H 0.785851 0.830091 0.885958 0.067 Uiso 1 1 calc R U . . .
C74 C 0.8014(16) 0.8978(9) 0.8365(9) 0.056(3) Uani 1 1 d . . . . .
C75 C 0.8975(17) 0.8926(9) 0.8382(10) 0.056(3) Uani 1 1 d . . . . .
O1 O 0.7006(6) 0.9991(5) 0.9005(4) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.6954(6) 0.9965(5) 0.7243(4) 0.028(2) Uani 1 1 d . . . . .
O3 O 0.7386(6) 1.0706(4) 0.8134(5) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.5738(8) 1.0711(5) 0.7795(5) 0.039(3) Uani 1 1 d . . . . .
O5 O 0.5380(6) 0.9515(5) 0.7637(4) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.5252(6) 1.0042(6) 0.8661(4) 0.041(3) Uani 1 1 d . . . . .
O7 O 0.6213(9) 0.8981(6) 0.8481(5) 0.049(4) Uani 1 1 d . . . . .
O8 O 0.7755(6) 0.9396(5) 0.8112(5) 0.035(2) Uani 1 1 d . . . . .
O9 O 0.6706(6) 1.0786(5) 0.9700(4) 0.030(2) Uani 1 1 d . . . . .
O10 O 0.8206(6) 1.0527(4) 0.9452(4) 0.027(2) Uani 1 1 d . . . . .
O11 O 0.7338(6) 0.9867(5) 0.9991(4) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.8363(6) 0.9641(5) 0.6910(5) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.7069(6) 0.9137(5) 0.6578(4) 0.029(2) Uani 1 1 d . . . . .
O14 O 0.7386(6) 1.0109(5) 0.6270(4) 0.031(2) Uani 1 1 d . . . . .
F1 F 0.8750(8) 1.1126(6) 0.7441(6) 0.067(4) Uani 1 1 d . . . . .
F2 F 0.8245(10) 1.1971(6) 0.7608(7) 0.087(5) Uani 1 1 d . . . . .
F3 F 0.8707(8) 1.1414(6) 0.8254(5) 0.073(4) Uani 1 1 d . . . . .
F4 F 0.5417(11) 1.1820(6) 0.6910(6) 0.090(5) Uani 1 1 d . . . . .
F5 F 0.4948(13) 1.1908(9) 0.7658(7) 0.124(7) Uani 1 1 d . U . . .
F6 F 0.4582(9) 1.1167(8) 0.7142(6) 0.082(5) Uani 1 1 d . . . . .
F7 F 0.4372(16) 0.9541(14) 0.6707(8) 0.073(3) Uani 0.53(4) 1 d D U P A 1
F8 F 0.4358(16) 0.8728(7) 0.7148(13) 0.073(3) Uani 0.53(4) 1 d D U P A 1
F9 F 0.3307(9) 0.9331(13) 0.7222(12) 0.073(3) Uani 0.53(4) 1 d D U P A 1
F7B F 0.4183(18) 0.9741(11) 0.6823(12) 0.073(3) Uani 0.47(4) 1 d D U P A 2
F8B F 0.4510(15) 0.8833(11) 0.6939(14) 0.073(3) Uani 0.47(4) 1 d D U P A 2
F9B F 0.3327(10) 0.9167(13) 0.7251(14) 0.073(3) Uani 0.47(4) 1 d D U P A 2
F10 F 0.3962(9) 1.0779(6) 0.9009(7) 0.080(5) Uani 1 1 d . . . . .
F11 F 0.3095(7) 1.0098(9) 0.8923(6) 0.095(6) Uani 1 1 d . . . . .
F12 F 0.4110(8) 1.0030(9) 0.9468(5) 0.091(5) Uani 1 1 d . . . . .
F13 F 0.5699(14) 0.7824(10) 0.8633(8) 0.080(4) Uani 0.547(14) 1 d D U P B 1
F14 F 0.5926(15) 0.8195(10) 0.9414(8) 0.080(4) Uani 0.547(14) 1 d D U P B 1
F15 F 0.6856(13) 0.7659(9) 0.9041(9) 0.080(4) Uani 0.547(14) 1 d D U P B 1
F13B F 0.6104(18) 0.7618(10) 0.8639(9) 0.080(4) Uani 0.453(14) 1 d D U P B 2
F14B F 0.5481(14) 0.8280(11) 0.9086(11) 0.080(4) Uani 0.453(14) 1 d D U P B 2
F15B F 0.6583(18) 0.7879(11) 0.9407(8) 0.080(4) Uani 0.453(14) 1 d D U P B 2
F16 F 0.9284(7) 0.8972(8) 0.7858(7) 0.090(5) Uani 1 1 d . . . . .
F17 F 0.9347(11) 0.9354(9) 0.8633(11) 0.148(11) Uani 1 1 d . . . . .
F18 F 0.9250(13) 0.8424(8) 0.8549(10) 0.132(8) Uani 1 1 d . . . . .
C89 C 0.317(6) 1.134(3) 0.422(3) 0.17(4) Uani 0.5 1 d D U P . .
H89A H 0.258963 1.124040 0.415645 0.201 Uiso 0.5 1 calc R U P . .
H89B H 0.342787 1.145916 0.388481 0.201 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.370(3) 1.0772(16) 0.4484(19) 0.257(13) Uani 0.5 1 d D U P . .
Cl4 Cl 0.323(3) 1.1903(16) 0.467(2) 0.257(13) Uani 0.5 1 d D U P . .
C76 C 0.296(3) 0.8726(14) 0.5215(16) 0.167(8) Uani 1 1 d D . . . .
H76A H 0.342217 0.845606 0.521525 0.251 Uiso 1 1 calc R U . . .
H76B H 0.248428 0.855586 0.539284 0.251 Uiso 1 1 calc R U . . .
H76C H 0.281101 0.881833 0.485167 0.251 Uiso 1 1 calc R U . . .
C77 C 0.321(2) 0.9263(14) 0.5498(17) 0.167(8) Uani 1 1 d D . . . .
H77A H 0.337475 0.916798 0.586298 0.201 Uiso 1 1 calc R U . . .
H77B H 0.370186 0.943076 0.532117 0.201 Uiso 1 1 calc R U . . .
C78 C 0.252(2) 0.9691(11) 0.5506(14) 0.167(8) Uani 1 1 d D . . . .
H78A H 0.234241 0.977260 0.514224 0.201 Uiso 1 1 calc R U . . .
H78B H 0.204283 0.953059 0.569877 0.201 Uiso 1 1 calc R U . . .
C79 C 0.279(2) 1.0235(12) 0.5767(17) 0.167(8) Uani 1 1 d D . . . .
H79A H 0.302407 1.014554 0.611762 0.201 Uiso 1 1 calc R U . . .
H79B H 0.323881 1.041087 0.555539 0.201 Uiso 1 1 calc R U . . .
C80 C 0.210(2) 1.0653(14) 0.5828(18) 0.167(8) Uani 1 1 d D . . . .
H80A H 0.165685 1.047992 0.604326 0.201 Uiso 1 1 calc R U . . .
H80B H 0.186778 1.074264 0.547878 0.201 Uiso 1 1 calc R U . . .
C81 C 0.239(3) 1.1194(15) 0.6087(18) 0.167(8) Uani 1 1 d D . . . .
H81A H 0.192544 1.145808 0.612147 0.251 Uiso 1 1 calc R U . . .
H81B H 0.261360 1.110731 0.643588 0.251 Uiso 1 1 calc R U . . .
H81C H 0.282432 1.136978 0.587197 0.251 Uiso 1 1 calc R U . . .
C83 C 1.053(3) 1.125(2) 0.8864(18) 0.248(15) Uani 1 1 d D . . . .
H83A H 1.081595 1.140262 0.917098 0.372 Uiso 1 1 calc R U . . .
H83B H 1.039008 1.155444 0.862156 0.372 Uiso 1 1 calc R U . . .
H83C H 1.002286 1.105389 0.897754 0.372 Uiso 1 1 calc R U . . .
C84 C 1.108(3) 1.083(2) 0.8592(18) 0.248(15) Uani 1 1 d D . . . .
H84A H 1.160118 1.101910 0.848296 0.298 Uiso 1 1 calc R U . . .
H84B H 1.123349 1.051791 0.883940 0.298 Uiso 1 1 calc R U . . .
C85 C 1.067(2) 1.0579(19) 0.8125(15) 0.248(15) Uani 1 1 d D . . . .
H85A H 1.051268 1.088930 0.788301 0.298 Uiso 1 1 calc R U . . .
H85B H 1.016346 1.038034 0.823640 0.298 Uiso 1 1 calc R U . . .
C86 C 1.121(2) 1.017(2) 0.7840(16) 0.248(15) Uani 1 1 d D . . . .
H86A H 1.133691 0.984343 0.807135 0.298 Uiso 1 1 calc R U . . .
H86B H 1.174537 1.035993 0.775420 0.298 Uiso 1 1 calc R U . . .
C87 C 1.082(3) 0.996(2) 0.7348(16) 0.248(15) Uani 1 1 d D . . . .
H87A H 1.023675 0.986714 0.741866 0.298 Uiso 1 1 calc R U . . .
H87B H 1.083225 1.027072 0.708202 0.298 Uiso 1 1 calc R U . . .
C88 C 1.125(3) 0.946(2) 0.7134(19) 0.248(15) Uani 1 1 d D . . . .
H88A H 1.097500 0.933162 0.681116 0.372 Uiso 1 1 calc R U . . .
H88B H 1.182798 0.955081 0.705688 0.372 Uiso 1 1 calc R U . . .
H88C H 1.123284 0.914747 0.739332 0.372 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O1 2.313(9) . ?
Dy1 O3 2.323(10) . ?
Dy1 O8 2.337(9) . ?
Dy1 O7 2.342(13) . ?
Dy1 O5 2.343(10) . ?
Dy1 O4 2.357(12) . ?
Dy1 O6 2.362(10) . ?
Dy1 O2 2.369(10) . ?
P1 O1 1.478(10) . ?
P1 O11 1.525(12) . ?
P1 O9 1.570(11) . ?
P1 O10 1.587(11) . ?
P2 O2 1.448(10) . ?
P2 O13 1.550(12) . ?
P2 O14 1.562(11) . ?
P2 O12 1.567(10) . ?
C1 C10 1.36(2) . ?
C1 O9 1.39(2) . ?
C1 C2 1.43(2) . ?
C2 C3 1.34(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.40(2) . ?
C4 C9 1.47(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.34(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.43(2) . ?
C10 C11 1.49(2) . ?
C11 C12 1.34(2) . ?
C11 C16 1.43(2) . ?
C12 O10 1.416(17) . ?
C12 C13 1.44(2) . ?
C13 C14 1.31(3) . ?
C14 C15 1.39(3) . ?
C15 C20 1.42(2) . ?
C15 C16 1.48(2) . ?
C16 C17 1.35(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.39(3) . ?
C19 C20 1.31(3) . ?
C21 C22 1.38(2) . ?
C21 O11 1.386(18) . ?
C21 C30 1.43(2) . ?
C22 C23 1.44(2) . ?
C22 C52 1.50(3) 2_675 ?
C23 C28 1.31(3) . ?
C23 C24 1.45(3) . ?
C24 C25 1.29(4) . ?
C25 C26 1.39(4) . ?
C26 C27 1.35(4) . ?
C27 C28 1.43(3) . ?
C28 C29 1.46(3) . ?
C29 C30 1.39(2) . ?
C31 C32 1.37(3) . ?
C31 C40 1.38(3) . ?
C31 O12 1.42(2) . ?
C32 C33 1.43(2) . ?
C33 C34 1.28(3) . ?
C34 C39 1.43(3) . ?
C34 C35 1.49(2) . ?
C35 C36 1.32(3) . ?
C36 C37 1.40(3) . ?
C37 C38 1.40(2) . ?
C38 C39 1.40(3) . ?
C39 C40 1.46(2) . ?
C40 C41 1.50(2) . ?
C41 C42 1.37(2) . ?
C41 C50 1.41(2) . ?
C42 C43 1.41(2) . ?
C42 O13 1.422(19) . ?
C43 C44 1.38(2) . ?
C44 C45 1.42(3) . ?
C45 C50 1.44(2) . ?
C45 C46 1.44(3) . ?
C46 C47 1.34(3) . ?
C47 C48 1.36(3) . ?
C48 C49 1.36(3) . ?
C49 C50 1.42(2) . ?
C51 C60 1.29(3) . ?
C51 C52 1.41(3) . ?
C51 O14 1.43(2) . ?
C52 C53 1.40(3) . ?
C53 C54 1.39(3) . ?
C53 C58 1.48(3) . ?
C54 C55 1.37(3) . ?
C55 C56 1.46(3) . ?
C56 C57 1.35(3) . ?
C57 C58 1.42(3) . ?
C58 C59 1.39(3) . ?
C59 C60 1.36(3) . ?
C61 F2 1.30(2) . ?
C61 F1 1.34(2) . ?
C61 F3 1.43(3) . ?
C61 C62 1.50(3) . ?
C62 O3 1.26(2) . ?
C62 C63 1.45(3) . ?
C63 C64 1.32(3) . ?
C64 O4 1.26(2) . ?
C64 C65 1.58(3) . ?
C65 F6 1.27(3) . ?
C65 F4 1.29(3) . ?
C65 F5 1.33(2) . ?
C66 F7 1.338(13) . ?
C66 F8B 1.339(14) . ?
C66 F9 1.340(14) . ?
C66 F8 1.346(13) . ?
C66 F9B 1.346(14) . ?
C66 F7B 1.349(14) . ?
C66 C67 1.54(3) . ?
C67 O5 1.244(19) . ?
C67 C68 1.40(2) . ?
C68 C69 1.41(2) . ?
C69 O6 1.236(18) . ?
C69 C70 1.59(2) . ?
C70 F10 1.26(2) . ?
C70 F12 1.30(2) . ?
C70 F11 1.329(19) . ?
C71 F14 1.335(16) . ?
C71 F13 1.348(15) . ?
C71 F13B 1.354(16) . ?
C71 F15B 1.358(16) . ?
C71 F15 1.378(15) . ?
C71 F14B 1.387(16) . ?
C71 C72 1.47(3) . ?
C72 O7 1.26(2) . ?
C72 C73 1.41(3) . ?
C73 C74 1.37(3) . ?
C74 O8 1.22(2) . ?
C74 C75 1.53(3) . ?
C75 F18 1.30(3) . ?
C75 F17 1.31(3) . ?
C75 F16 1.40(3) . ?
C89 Cl3 1.69(3) . ?
C89 Cl4 1.71(3) . ?
C76 C77 1.480(12) . ?
C77 C78 1.477(17) . ?
C78 C79 1.477(17) . ?
C79 C80 1.468(17) . ?
C80 C81 1.479(17) . ?
C83 C84 1.472(12) . ?
C84 C85 1.453(17) . ?
C85 C86 1.455(17) . ?
C86 C87 1.459(17) . ?
C87 C88 1.455(17) . ?

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
O1 Dy1 O3 74.1(4) . . ?
O1 Dy1 O8 76.4(4) . . ?
O3 Dy1 O8 82.6(4) . . ?
O1 Dy1 O7 78.7(4) . . ?
O3 Dy1 O7 146.9(5) . . ?
O8 Dy1 O7 72.9(5) . . ?
O1 Dy1 O5 143.1(4) . . ?
O3 Dy1 O5 139.5(4) . . ?
O8 Dy1 O5 115.3(4) . . ?
O7 Dy1 O5 72.6(5) . . ?
O1 Dy1 O4 117.3(4) . . ?
O3 Dy1 O4 71.8(4) . . ?
O8 Dy1 O4 144.8(4) . . ?
O7 Dy1 O4 139.1(5) . . ?
O5 Dy1 O4 74.4(4) . . ?
O1 Dy1 O6 77.0(4) . . ?
O3 Dy1 O6 114.3(4) . . ?
O8 Dy1 O6 142.7(4) . . ?
O7 Dy1 O6 76.6(5) . . ?
O5 Dy1 O6 74.2(4) . . ?
O4 Dy1 O6 71.7(5) . . ?
O1 Dy1 O2 140.0(3) . . ?
O3 Dy1 O2 75.9(4) . . ?
O8 Dy1 O2 74.0(4) . . ?
O7 Dy1 O2 116.6(4) . . ?
O5 Dy1 O2 75.2(3) . . ?
O4 Dy1 O2 76.6(4) . . ?
O6 Dy1 O2 140.5(4) . . ?
O1 P1 O11 115.0(7) . . ?
O1 P1 O9 114.7(6) . . ?
O11 P1 O9 104.8(7) . . ?
O1 P1 O10 111.0(6) . . ?
O11 P1 O10 104.0(6) . . ?
O9 P1 O10 106.4(6) . . ?
O2 P2 O13 115.5(6) . . ?
O2 P2 O14 115.4(6) . . ?
O13 P2 O14 102.1(7) . . ?
O2 P2 O12 111.7(6) . . ?
O13 P2 O12 106.6(6) . . ?
O14 P2 O12 104.4(6) . . ?
C10 C1 O9 118.8(14) . . ?
C10 C1 C2 124.0(16) . . ?
O9 C1 C2 117.2(15) . . ?
C3 C2 C1 117.3(17) . . ?
C2 C3 C4 124.0(16) . . ?
C3 C4 C5 123.7(15) . . ?
C3 C4 C9 117.8(15) . . ?
C5 C4 C9 118.5(16) . . ?
C6 C5 C4 121.7(15) . . ?
C5 C6 C7 118.2(16) . . ?
C8 C7 C6 122.2(17) . . ?
C7 C8 C9 122.4(16) . . ?
C8 C9 C10 124.3(15) . . ?
C8 C9 C4 116.6(15) . . ?
C10 C9 C4 118.9(15) . . ?
C1 C10 C9 117.5(15) . . ?
C1 C10 C11 120.8(15) . . ?
C9 C10 C11 121.4(15) . . ?
C12 C11 C16 119.4(14) . . ?
C12 C11 C10 120.2(14) . . ?
C16 C11 C10 120.1(15) . . ?
C11 C12 O10 120.8(13) . . ?
C11 C12 C13 123.0(14) . . ?
O10 C12 C13 116.2(14) . . ?
C14 C13 C12 117.6(17) . . ?
C13 C14 C15 125.0(17) . . ?
C14 C15 C20 126.4(16) . . ?
C14 C15 C16 117.1(15) . . ?
C20 C15 C16 116.1(17) . . ?
C17 C16 C11 124.7(15) . . ?
C17 C16 C15 117.8(15) . . ?
C11 C16 C15 117.5(15) . . ?
C16 C17 C18 122.9(18) . . ?
C19 C18 C17 119(2) . . ?
C20 C19 C18 120.9(18) . . ?
C19 C20 C15 123.5(17) . . ?
C22 C21 O11 117.4(14) . . ?
C22 C21 C30 122.5(15) . . ?
O11 C21 C30 120.1(14) . . ?
C21 C22 C23 116.9(16) . . ?
C21 C22 C52 118.8(16) . 2_675 ?
C23 C22 C52 124.3(17) . 2_675 ?
C28 C23 C22 122.0(18) . . ?
C28 C23 C24 117(2) . . ?
C22 C23 C24 121(2) . . ?
C25 C24 C23 121(3) . . ?
C24 C25 C26 122(3) . . ?
C27 C26 C25 119(2) . . ?
C26 C27 C28 119(3) . . ?
C23 C28 C27 122(2) . . ?
C23 C28 C29 122.3(17) . . ?
C27 C28 C29 116(2) . . ?
C30 C29 C28 117.3(17) . . ?
C29 C30 C21 119.0(17) . . ?
C32 C31 C40 125.5(17) . . ?
C32 C31 O12 116.3(17) . . ?
C40 C31 O12 118.1(15) . . ?
C31 C32 C33 115.5(19) . . ?
C34 C33 C32 122.6(18) . . ?
C33 C34 C39 123.0(18) . . ?
C33 C34 C35 122.4(18) . . ?
C39 C34 C35 114.4(18) . . ?
C36 C35 C34 123.0(18) . . ?
C35 C36 C37 120.9(18) . . ?
C36 C37 C38 120.3(19) . . ?
C37 C38 C39 120.0(18) . . ?
C38 C39 C34 121.3(17) . . ?
C38 C39 C40 121.6(17) . . ?
C34 C39 C40 117.0(18) . . ?
C31 C40 C39 116.1(17) . . ?
C31 C40 C41 120.2(15) . . ?
C39 C40 C41 123.7(17) . . ?
C42 C41 C50 118.7(16) . . ?
C42 C41 C40 119.4(14) . . ?
C50 C41 C40 121.8(14) . . ?
C41 C42 C43 124.9(16) . . ?
C41 C42 O13 118.1(14) . . ?
C43 C42 O13 117.0(13) . . ?
C44 C43 C42 116.5(16) . . ?
C43 C44 C45 121.5(18) . . ?
C44 C45 C50 119.7(16) . . ?
C44 C45 C46 119.9(19) . . ?
C50 C45 C46 120.4(19) . . ?
C47 C46 C45 117(2) . . ?
C46 C47 C48 125(2) . . ?
C47 C48 C49 120(2) . . ?
C48 C49 C50 121(2) . . ?
C41 C50 C49 124.4(16) . . ?
C41 C50 C45 118.5(16) . . ?
C49 C50 C45 116.8(16) . . ?
C60 C51 C52 124.7(18) . . ?
C60 C51 O14 124.8(17) . . ?
C52 C51 O14 109.1(18) . . ?
C53 C52 C51 117(2) . . ?
C53 C52 C22 118.8(18) . 2_674 ?
C51 C52 C22 123.2(16) . 2_674 ?
C54 C53 C52 127(2) . . ?
C54 C53 C58 115.5(18) . . ?
C52 C53 C58 117.8(18) . . ?
C55 C54 C53 126(2) . . ?
C54 C55 C56 117.2(19) . . ?
C57 C56 C55 120.2(18) . . ?
C56 C57 C58 122(2) . . ?
C59 C58 C57 123(2) . . ?
C59 C58 C53 117.6(18) . . ?
C57 C58 C53 118.9(19) . . ?
C60 C59 C58 122(2) . . ?
C51 C60 C59 119(2) . . ?
F2 C61 F1 109.1(17) . . ?
F2 C61 F3 106.4(19) . . ?
F1 C61 F3 100.9(18) . . ?
F2 C61 C62 118(2) . . ?
F1 C61 C62 111.2(17) . . ?
F3 C61 C62 110.0(16) . . ?
O3 C62 C63 127.4(16) . . ?
O3 C62 C61 117.0(17) . . ?
C63 C62 C61 115.5(17) . . ?
C64 C63 C62 121.1(16) . . ?
O4 C64 C63 126.0(16) . . ?
O4 C64 C65 112.8(17) . . ?
C63 C64 C65 121.2(18) . . ?
F6 C65 F4 108.5(18) . . ?
F6 C65 F5 116(2) . . ?
F4 C65 F5 101(2) . . ?
F6 C65 C64 114.6(18) . . ?
F4 C65 C64 110(2) . . ?
F5 C65 C64 105.5(16) . . ?
F7 C66 F9 108.6(12) . . ?
F7 C66 F8 108.0(12) . . ?
F9 C66 F8 108.3(12) . . ?
F8B C66 F9B 107.8(12) . . ?
F8B C66 F7B 107.9(12) . . ?
F9B C66 F7B 107.5(12) . . ?
F7 C66 C67 114.2(16) . . ?
F8B C66 C67 116.5(17) . . ?
F9 C66 C67 111.2(17) . . ?
F8 C66 C67 106.4(17) . . ?
F9B C66 C67 114.3(19) . . ?
F7B C66 C67 102.1(18) . . ?
O5 C67 C68 128.3(16) . . ?
O5 C67 C66 113.4(14) . . ?
C68 C67 C66 118.3(13) . . ?
C67 C68 C69 119.7(14) . . ?
O6 C69 C68 130.5(15) . . ?
O6 C69 C70 112.2(14) . . ?
C68 C69 C70 116.9(13) . . ?
F10 C70 F12 109.6(18) . . ?
F10 C70 F11 108.5(18) . . ?
F12 C70 F11 107.0(18) . . ?
F10 C70 C69 109.6(16) . . ?
F12 C70 C69 110.0(15) . . ?
F11 C70 C69 112.1(15) . . ?
F14 C71 F13 107.2(14) . . ?
F13B C71 F15B 104.6(14) . . ?
F14 C71 F15 103.8(13) . . ?
F13 C71 F15 103.0(13) . . ?
F13B C71 F14B 102.0(13) . . ?
F15B C71 F14B 101.8(13) . . ?
F14 C71 C72 117.0(17) . . ?
F13 C71 C72 113.2(18) . . ?
F13B C71 C72 117.8(19) . . ?
F15B C71 C72 121.8(18) . . ?
F15 C71 C72 111.4(19) . . ?
F14B C71 C72 106.0(19) . . ?
O7 C72 C73 126(2) . . ?
O7 C72 C71 118(2) . . ?
C73 C72 C71 115.2(18) . . ?
C74 C73 C72 121(2) . . ?
O8 C74 C73 129(2) . . ?
O8 C74 C75 114(2) . . ?
C73 C74 C75 116(2) . . ?
F18 C75 F17 111(2) . . ?
F18 C75 F16 104(2) . . ?
F17 C75 F16 103(2) . . ?
F18 C75 C74 114(2) . . ?
F17 C75 C74 114(2) . . ?
F16 C75 C74 108.5(18) . . ?
P1 O1 Dy1 158.7(7) . . ?
P2 O2 Dy1 151.5(7) . . ?
C62 O3 Dy1 130.7(11) . . ?
C64 O4 Dy1 134.7(11) . . ?
C67 O5 Dy1 133.8(11) . . ?
C69 O6 Dy1 131.7(10) . . ?
C72 O7 Dy1 133.1(14) . . ?
C74 O8 Dy1 132.1(15) . . ?
C1 O9 P1 115.4(11) . . ?
C12 O10 P1 117.5(10) . . ?
C21 O11 P1 130.0(10) . . ?
C31 O12 P2 115.9(10) . . ?
C42 O13 P2 117.4(9) . . ?
C51 O14 P2 128.7(10) . . ?
Cl3 C89 Cl4 108(2) . . ?
C78 C77 C76 111.2(18) . . ?
C79 C78 C77 111(2) . . ?
C80 C79 C78 113(2) . . ?
C79 C80 C81 111(2) . . ?
C85 C84 C83 111(2) . . ?
C84 C85 C86 112(2) . . ?
C85 C86 C87 112(2) . . ?
C88 C87 C86 112(2) . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SQZ                                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_TL4_2
_database_code_depnum_ccdc_archive 'CCDC 1994459'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;CNRS University of Rennes
France
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 juin 2017                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H43 Dy F18 O14 P2'
_chemical_formula_sum            'C59 H43 Dy F18 O14 P2'
_chemical_formula_weight         1542.37
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 31 1 2'
_space_group_name_Hall           'P 31 2c (0 0 1)'
_space_group_IT_number           151
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z+1/3'
'x, x-y, -z'

_cell_length_a                   13.0421(13)
_cell_length_b                   13.0421
_cell_length_c                   32.276(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4754.5(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.04
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0759532
_diffrn_orient_matrix_UB_21      0.0341359
_diffrn_orient_matrix_UB_31      -0.0300756
_diffrn_orient_matrix_UB_12      0.0581064
_diffrn_orient_matrix_UB_22      0.0354253
_diffrn_orient_matrix_UB_32      0.0566338
_diffrn_orient_matrix_UB_13      0.0136860
_diffrn_orient_matrix_UB_23      -0.0276081
_diffrn_orient_matrix_UB_33      0.0032274


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2301
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.851

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0479
_diffrn_reflns_av_uneti/neti     0.0205
_diffrn_reflns_number            106375
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7271
_reflns_number_gt                6432
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1545P)²+9.7822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7271
_refine_ls_number_parameters     293
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2349
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
Flack x determined using 2626 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(6)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.49820(3) 0.50180(3) 0.333333 0.0653(3) Uani 1 2 d S T P . .
P1 P 0.4584(7) 0.3841(5) 0.43898(15) 0.122(2) Uani 1 1 d . . . . .
O1 O 0.6943(10) 0.5431(12) 0.3459(3) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.5866(15) 0.6597(12) 0.3798(4) 0.096(4) Uani 1 1 d . . . . .
O3 O 0.3323(11) 0.5001(14) 0.3610(4) 0.094(3) Uani 1 1 d . . . . .
O4 O 0.4720(15) 0.4116(12) 0.3966(4) 0.106(4) Uani 1 1 d . . . . .
O5 O 0.4442(16) 0.4802(14) 0.4637(5) 0.121(5) Uani 1 1 d . . . . .
O6 O 0.378(2) 0.268(2) 0.4471(7) 0.170(8) Uani 1 1 d D U . . .
O7 O 0.5625(18) 0.3819(17) 0.4617(5) 0.133(5) Uani 1 1 d D U . . .
C1 C 0.8826(15) 0.5977(17) 0.3676(4) 0.104(7) Uani 1 1 d D . . . .
C2 C 0.7727(15) 0.6093(17) 0.3692(4) 0.085(4) Uani 1 1 d . . . . .
C3 C 0.7738(18) 0.6887(15) 0.3978(5) 0.092(5) Uani 1 1 d . . . . .
H3 H 0.838796 0.730107 0.416153 0.111 Uiso 1 1 calc R U . . .
C4 C 0.6771(19) 0.7064(12) 0.3989(6) 0.093(5) Uani 1 1 d D . . . .
C5 C 0.677(3) 0.802(2) 0.4272(8) 0.152(12) Uani 0.51(2) 1 d D U P A 1
C5B C 0.708(3) 0.793(2) 0.4344(9) 0.152(12) Uani 0.49(2) 1 d D . P A 2
C6 C 0.158(2) 0.515(2) 0.3721(7) 0.171(13) Uani 0.66(2) 1 d D U P B 1
C6B C 0.160(3) 0.493(3) 0.3758(10) 0.171(13) Uani 0.34(2) 1 d D U P B 2
C7 C 0.279(2) 0.553(2) 0.3546(6) 0.128(9) Uani 1 1 d D . . . .
C8 C 0.3330(14) 0.6670(14) 0.333333 0.149(16) Uani 1 2 d S T P B .
H8 H 0.290990 0.709008 0.333332 0.179 Uiso 1 2 calc R U P . .
C11 C 0.401(2) 0.473(2) 0.5020(5) 0.179(6) Uani 1 1 d G . . . .
C12 C 0.4726(18) 0.486(2) 0.5357(7) 0.179(6) Uani 1 1 d G . . . .
H12 H 0.551747 0.503670 0.531387 0.215 Uiso 1 1 calc R U . . .
C13 C 0.429(2) 0.473(2) 0.5757(5) 0.179(6) Uani 1 1 d G . . . .
H13 H 0.477560 0.482219 0.598783 0.215 Uiso 1 1 calc R U . . .
C14 C 0.313(2) 0.448(3) 0.5821(5) 0.179(6) Uani 1 1 d G . . . .
H14 H 0.282534 0.439214 0.609422 0.215 Uiso 1 1 calc R U . . .
C15 C 0.2409(18) 0.435(3) 0.5483(7) 0.179(6) Uani 1 1 d G . . . .
H15 H 0.161693 0.417660 0.552666 0.215 Uiso 1 1 calc R U . . .
C16 C 0.285(2) 0.448(3) 0.5083(6) 0.179(6) Uani 1 1 d G . . . .
H16 H 0.235878 0.439111 0.485270 0.215 Uiso 1 1 calc R U . . .
C17 C 0.262(3) 0.194(4) 0.4253(15) 0.271(12) Uani 1 1 d DG U . . .
C18 C 0.229(4) 0.077(6) 0.4343(12) 0.271(12) Uani 1 1 d G U . . .
H18 H 0.270504 0.060063 0.454634 0.326 Uiso 1 1 calc R U . . .
C19 C 0.134(5) -0.014(3) 0.4134(15) 0.271(12) Uani 1 1 d G U . . .
H19 H 0.111120 -0.094222 0.419467 0.326 Uiso 1 1 calc R U . . .
C20 C 0.073(3) 0.011(4) 0.3835(13) 0.271(12) Uani 1 1 d G U . . .
H20 H 0.008286 -0.051684 0.369269 0.326 Uiso 1 1 calc R U . . .
C21 C 0.107(4) 0.128(5) 0.3746(11) 0.271(12) Uani 1 1 d G U . . .
H21 H 0.064835 0.145140 0.354239 0.326 Uiso 1 1 calc R U . . .
C22 C 0.201(4) 0.220(3) 0.3955(16) 0.271(12) Uani 1 1 d G U . . .
H22 H 0.224219 0.299428 0.389406 0.326 Uiso 1 1 calc R U . . .
C31 C 0.6184(16) 0.3255(12) 0.4489(4) 0.148(5) Uani 1 1 d D . . . .
C32 C 0.690(2) 0.321(2) 0.4797(5) 0.148(5) Uani 1 1 d D . . . .
C33 C 0.765(2) 0.279(2) 0.4691(5) 0.148(5) Uani 1 1 d D . . . .
C34 C 0.841(3) 0.279(3) 0.5040(8) 0.174(8) Uani 1 1 d D . . . .
H34A H 0.790241 0.218911 0.524703 0.208 Uiso 1 1 calc R U . . .
H34B H 0.879170 0.357403 0.517763 0.208 Uiso 1 1 calc R U . . .
C35 C 0.935(3) 0.253(3) 0.4893(9) 0.174(8) Uani 1 1 d D . . . .
H35A H 0.963722 0.227099 0.513252 0.208 Uiso 1 1 calc R U . . .
H35B H 1.002156 0.326361 0.478198 0.208 Uiso 1 1 calc R U . . .
C36 C 0.891(4) 0.159(3) 0.4565(8) 0.174(8) Uani 1 1 d D . . . .
H36A H 0.829445 0.083041 0.468610 0.208 Uiso 1 1 calc R U . . .
H36B H 0.957734 0.147564 0.447703 0.208 Uiso 1 1 calc R U . . .
C37 C 0.841(3) 0.186(3) 0.4189(11) 0.174(8) Uani 1 1 d D . . . .
H37A H 0.907092 0.246858 0.402125 0.208 Uiso 1 1 calc R U . . .
H37B H 0.798890 0.113781 0.401770 0.208 Uiso 1 1 calc R U . . .
C38 C 0.757(2) 0.230(2) 0.4288(5) 0.148(5) Uani 1 1 d D . . . .
C39 C 0.674(2) 0.2240(18) 0.4007(5) 0.148(5) Uani 1 1 d D . . . .
H39 H 0.662508 0.183461 0.375177 0.178 Uiso 1 1 calc R U . . .
C40 C 0.607(2) 0.2772(16) 0.4098(5) 0.148(5) Uani 1 1 d D . . . .
H40 H 0.555068 0.280301 0.389844 0.178 Uiso 1 1 calc R U . . .
F1 F 0.8611(17) 0.490(2) 0.3748(8) 0.146(5) Uani 0.574(15) 1 d D . P C 1
F2 F 0.928(2) 0.627(3) 0.3300(6) 0.146(5) Uani 0.574(15) 1 d D . P C 1
F3 F 0.9665(17) 0.670(2) 0.3936(7) 0.146(5) Uani 0.574(15) 1 d D . P C 1
F1B F 0.979(2) 0.692(2) 0.3521(10) 0.146(5) Uani 0.426(15) 1 d D . P C 2
F2B F 0.919(2) 0.578(3) 0.4042(7) 0.146(5) Uani 0.426(15) 1 d D . P C 2
F3B F 0.873(2) 0.508(3) 0.3439(10) 0.146(5) Uani 0.426(15) 1 d D . P C 2
F4 F 0.762(3) 0.857(3) 0.4551(10) 0.179(7) Uani 0.51(2) 1 d D U P A 1
F5 F 0.687(3) 0.888(3) 0.4031(10) 0.179(7) Uani 0.51(2) 1 d D U P A 1
F6 F 0.579(3) 0.770(2) 0.4482(10) 0.179(7) Uani 0.51(2) 1 d D . P A 1
F4B F 0.670(4) 0.868(3) 0.4268(13) 0.179(7) Uani 0.49(2) 1 d D . P A 2
F5B F 0.654(4) 0.740(3) 0.4692(10) 0.179(7) Uani 0.49(2) 1 d D . P A 2
F6B F 0.819(3) 0.862(3) 0.4461(11) 0.179(7) Uani 0.49(2) 1 d D . P A 2
F7 F 0.0822(19) 0.430(3) 0.3494(10) 0.196(7) Uani 0.66(2) 1 d D . P B 1
F8 F 0.143(3) 0.604(3) 0.3711(10) 0.196(7) Uani 0.66(2) 1 d D U P B 1
F9 F 0.156(3) 0.480(3) 0.4094(8) 0.196(7) Uani 0.66(2) 1 d D . P B 1
F7B F 0.175(4) 0.541(5) 0.4118(11) 0.196(7) Uani 0.34(2) 1 d D . P B 2
F8B F 0.125(4) 0.383(3) 0.378(2) 0.196(7) Uani 0.34(2) 1 d D . P B 2
F9B F 0.089(3) 0.512(6) 0.3537(17) 0.196(7) Uani 0.34(2) 1 d D U P B 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O4 2.295(11) . ?
Dy1 O4 2.295(11) 4_665 ?
Dy1 O3 2.330(10) 4_665 ?
Dy1 O3 2.330(10) . ?
Dy1 O2 2.332(13) 4_665 ?
Dy1 O2 2.332(14) . ?
Dy1 O1 2.370(10) . ?
Dy1 O1 2.370(10) 4_665 ?
P1 O6 1.37(3) . ?
P1 O4 1.403(12) . ?
P1 O7 1.556(19) . ?
P1 O5 1.572(17) . ?
O1 C2 1.215(19) . ?
O2 C4 1.20(2) . ?
O3 C7 1.22(2) . ?
O5 C11 1.35(2) . ?
O6 C17 1.50(4) . ?
O7 C31 1.33(2) . ?
C1 F1 1.311(16) . ?
C1 F2 1.319(16) . ?
C1 F3 1.326(16) . ?
C1 F1B 1.338(17) . ?
C1 F2B 1.346(17) . ?
C1 F3B 1.353(17) . ?
C1 C2 1.51(3) . ?
C2 C3 1.38(3) . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5B 1.52(2) . ?
C4 C5 1.54(2) . ?
C5 F5 1.32(2) . ?
C5 F4 1.325(19) . ?
C5 F6 1.325(19) . ?
C5B F4B 1.320(19) . ?
C5B F6B 1.324(19) . ?
C5B F5B 1.324(19) . ?
C6 F7 1.283(17) . ?
C6 F9 1.283(16) . ?
C6 F8 1.284(17) . ?
C6 C7 1.50(2) . ?
C6B F9B 1.282(17) . ?
C6B F8B 1.282(18) . ?
C6B F7B 1.283(18) . ?
C6B C7 1.51(2) . ?
C7 C8 1.46(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.381(12) . ?
C31 C40 1.385(12) . ?
C32 C33 1.388(13) . ?
C32 C32 1.45(3) 6_556 ?
C33 C38 1.43(2) . ?
C33 C34 1.496(18) . ?
C34 C35 1.501(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.506(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.498(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.387(13) . ?
C39 C40 1.391(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O4 Dy1 O4 143.3(7) . 4_665 ?
O4 Dy1 O3 138.3(4) . 4_665 ?
O4 Dy1 O3 75.8(5) 4_665 4_665 ?
O4 Dy1 O3 75.8(5) . . ?
O4 Dy1 O3 138.3(4) 4_665 . ?
O3 Dy1 O3 74.5(6) 4_665 . ?
O4 Dy1 O2 116.7(6) . 4_665 ?
O4 Dy1 O2 76.3(5) 4_665 4_665 ?
O3 Dy1 O2 79.0(6) 4_665 4_665 ?
O3 Dy1 O2 69.8(5) . 4_665 ?
O4 Dy1 O2 76.3(5) . . ?
O4 Dy1 O2 116.7(6) 4_665 . ?
O3 Dy1 O2 69.8(5) 4_665 . ?
O3 Dy1 O2 79.0(6) . . ?
O2 Dy1 O2 140.7(7) 4_665 . ?
O4 Dy1 O1 80.3(5) . . ?
O4 Dy1 O1 72.8(4) 4_665 . ?
O3 Dy1 O1 110.3(5) 4_665 . ?
O3 Dy1 O1 145.9(4) . . ?
O2 Dy1 O1 143.9(4) 4_665 . ?
O2 Dy1 O1 71.9(4) . . ?
O4 Dy1 O1 72.8(4) . 4_665 ?
O4 Dy1 O1 80.3(5) 4_665 4_665 ?
O3 Dy1 O1 145.9(4) 4_665 4_665 ?
O3 Dy1 O1 110.3(5) . 4_665 ?
O2 Dy1 O1 71.9(4) 4_665 4_665 ?
O2 Dy1 O1 143.9(4) . 4_665 ?
O1 Dy1 O1 84.9(6) . 4_665 ?
O6 P1 O4 113.4(13) . . ?
O6 P1 O7 94.8(14) . . ?
O4 P1 O7 117.7(11) . . ?
O6 P1 O5 116.9(13) . . ?
O4 P1 O5 109.9(8) . . ?
O7 P1 O5 103.2(9) . . ?
C2 O1 Dy1 134.2(11) . . ?
C4 O2 Dy1 135.2(11) . . ?
C7 O3 Dy1 136.1(13) . . ?
P1 O4 Dy1 165.0(9) . . ?
C11 O5 P1 128.9(15) . . ?
P1 O6 C17 126(3) . . ?
C31 O7 P1 126.0(14) . . ?
F1 C1 F2 107.4(13) . . ?
F1 C1 F3 107.7(13) . . ?
F2 C1 F3 106.7(12) . . ?
F1B C1 F2B 104.2(13) . . ?
F1B C1 F3B 103.0(13) . . ?
F2B C1 F3B 102.8(13) . . ?
F1 C1 C2 113.3(17) . . ?
F2 C1 C2 108.2(15) . . ?
F3 C1 C2 113.2(17) . . ?
F1B C1 C2 115(2) . . ?
F2B C1 C2 115.3(17) . . ?
F3B C1 C2 115.0(16) . . ?
O1 C2 C3 129.5(18) . . ?
O1 C2 C1 114.2(15) . . ?
C3 C2 C1 116.3(15) . . ?
C2 C3 C4 118.1(16) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
O2 C4 C3 130.3(15) . . ?
O2 C4 C5B 127(2) . . ?
C3 C4 C5B 102.6(19) . . ?
O2 C4 C5 109(2) . . ?
C3 C4 C5 121(2) . . ?
F5 C5 F4 103.3(14) . . ?
F5 C5 F6 103.4(14) . . ?
F4 C5 F6 103.7(14) . . ?
F5 C5 C4 107(2) . . ?
F4 C5 C4 121(2) . . ?
F6 C5 C4 116(2) . . ?
F4B C5B F6B 103.9(14) . . ?
F4B C5B F5B 104.2(14) . . ?
F6B C5B F5B 103.5(14) . . ?
F4B C5B C4 111(2) . . ?
F6B C5B C4 121(2) . . ?
F5B C5B C4 112(2) . . ?
F7 C6 F9 111.2(16) . . ?
F7 C6 F8 111.4(16) . . ?
F9 C6 F8 111.0(15) . . ?
F7 C6 C7 107.6(16) . . ?
F9 C6 C7 107.7(16) . . ?
F8 C6 C7 107.7(16) . . ?
F9B C6B F8B 111.1(16) . . ?
F9B C6B F7B 111.4(16) . . ?
F8B C6B F7B 111.5(16) . . ?
F9B C6B C7 107.7(16) . . ?
F8B C6B C7 107.9(17) . . ?
F7B C6B C7 107.1(16) . . ?
O3 C7 C8 122(2) . . ?
O3 C7 C6 123.3(18) . . ?
C8 C7 C6 114.0(15) . . ?
O3 C7 C6B 111(2) . . ?
C8 C7 C6B 125.8(19) . . ?
C7 C8 C7 125(3) 4_665 . ?
C7 C8 H8 117.7 4_665 . ?
C7 C8 H8 117.7 . . ?
O5 C11 C12 118.4(17) . . ?
O5 C11 C16 121.5(17) . . ?
C12 C11 C16 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 O6 106(4) . . ?
C22 C17 O6 133(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O7 C31 C32 111.5(14) . . ?
O7 C31 C40 124.6(15) . . ?
C32 C31 C40 123.9(13) . . ?
C31 C32 C33 117.9(13) . . ?
C31 C32 C32 119.2(14) . 6_556 ?
C33 C32 C32 122.8(13) . 6_556 ?
C32 C33 C38 119.4(14) . . ?
C32 C33 C34 114.5(17) . . ?
C38 C33 C34 125.8(17) . . ?
C33 C34 C35 112(2) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 113(3) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 114(3) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 114(3) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C33 120.0(14) . . ?
C39 C38 C37 123(2) . . ?
C33 C38 C37 117.4(19) . . ?
C38 C39 C40 120.2(13) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C31 C40 C39 117.9(13) . . ?
C31 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 P1 O4 Dy1 142(4) . . . . ?
O7 P1 O4 Dy1 -108(4) . . . . ?
O5 P1 O4 Dy1 9(5) . . . . ?
O6 P1 O5 C11 31(3) . . . . ?
O4 P1 O5 C11 162(2) . . . . ?
O7 P1 O5 C11 -72(2) . . . . ?
O4 P1 O6 C17 -39(3) . . . . ?
O7 P1 O6 C17 -162(3) . . . . ?
O5 P1 O6 C17 90(3) . . . . ?
O6 P1 O7 C31 70.4(17) . . . . ?
O4 P1 O7 C31 -49.3(18) . . . . ?
O5 P1 O7 C31 -170.5(13) . . . . ?
Dy1 O1 C2 C3 -1(3) . . . . ?
Dy1 O1 C2 C1 176.2(11) . . . . ?
F1 C1 C2 O1 -56(2) . . . . ?
F2 C1 C2 O1 63(2) . . . . ?
F3 C1 C2 O1 -179.2(17) . . . . ?
F1B C1 C2 O1 113(2) . . . . ?
F2B C1 C2 O1 -126(2) . . . . ?
F3B C1 C2 O1 -7(2) . . . . ?
F1 C1 C2 C3 121.2(18) . . . . ?
F2 C1 C2 C3 -119.8(18) . . . . ?
F3 C1 C2 C3 -2(2) . . . . ?
F1B C1 C2 C3 -70(2) . . . . ?
F2B C1 C2 C3 51(2) . . . . ?
F3B C1 C2 C3 171(2) . . . . ?
O1 C2 C3 C4 -6(3) . . . . ?
C1 C2 C3 C4 176.9(16) . . . . ?
Dy1 O2 C4 C3 7(3) . . . . ?
Dy1 O2 C4 C5B -166.7(18) . . . . ?
Dy1 O2 C4 C5 -175.4(15) . . . . ?
C2 C3 C4 O2 3(3) . . . . ?
C2 C3 C4 C5B 177.8(19) . . . . ?
C2 C3 C4 C5 -174.5(19) . . . . ?
O2 C4 C5 F5 -70(2) . . . . ?
C3 C4 C5 F5 108(2) . . . . ?
O2 C4 C5 F4 172.5(19) . . . . ?
C3 C4 C5 F4 -9(3) . . . . ?
O2 C4 C5 F6 46(3) . . . . ?
C3 C4 C5 F6 -136(2) . . . . ?
O2 C4 C5B F4B -40(3) . . . . ?
C3 C4 C5B F4B 144.9(19) . . . . ?
O2 C4 C5B F6B -162(2) . . . . ?
C3 C4 C5B F6B 23(3) . . . . ?
O2 C4 C5B F5B 75(3) . . . . ?
C3 C4 C5B F5B -99(2) . . . . ?
Dy1 O3 C7 C8 -21(3) . . . . ?
Dy1 O3 C7 C6 167.0(13) . . . . ?
Dy1 O3 C7 C6B 166.5(17) . . . . ?
F7 C6 C7 O3 -80(2) . . . . ?
F9 C6 C7 O3 40(2) . . . . ?
F8 C6 C7 O3 160(2) . . . . ?
F7 C6 C7 C8 107.2(19) . . . . ?
F9 C6 C7 C8 -132.8(19) . . . . ?
F8 C6 C7 C8 -13(2) . . . . ?
F9B C6B C7 O3 -149(3) . . . . ?
F8B C6B C7 O3 -29(3) . . . . ?
F7B C6B C7 O3 91(3) . . . . ?
F9B C6B C7 C8 38(3) . . . . ?
F8B C6B C7 C8 158(3) . . . . ?
F7B C6B C7 C8 -81(3) . . . . ?
O3 C7 C8 C7 9.9(15) . . . 4_665 ?
C6 C7 C8 C7 -177.0(16) . . . 4_665 ?
C6B C7 C8 C7 -178(2) . . . 4_665 ?
P1 O5 C11 C12 78(2) . . . . ?
P1 O5 C11 C16 -99(2) . . . . ?
O5 C11 C12 C13 -177(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
O5 C11 C16 C15 176(2) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 O6 C17 C18 162(2) . . . . ?
P1 O6 C17 C22 -6(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
O6 C17 C18 C19 -170(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
O6 C17 C22 C21 167(4) . . . . ?
P1 O7 C31 C32 -168.0(17) . . . . ?
P1 O7 C31 C40 12(2) . . . . ?
O7 C31 C32 C33 -172(2) . . . . ?
C40 C31 C32 C33 8(2) . . . . ?
O7 C31 C32 C32 3.5(18) . . . 6_556 ?
C40 C31 C32 C32 -176.5(17) . . . 6_556 ?
C31 C32 C33 C38 -7(3) . . . . ?
C32 C32 C33 C38 178(2) 6_556 . . . ?
C31 C32 C33 C34 179(2) . . . . ?
C32 C32 C33 C34 4(4) 6_556 . . . ?
C32 C33 C34 C35 -170(3) . . . . ?
C38 C33 C34 C35 16(4) . . . . ?
C33 C34 C35 C36 -40(4) . . . . ?
C34 C35 C36 C37 57(4) . . . . ?
C35 C36 C37 C38 -46(4) . . . . ?
C32 C33 C38 C39 0(4) . . . . ?
C34 C33 C38 C39 173(3) . . . . ?
C32 C33 C38 C37 180(3) . . . . ?
C34 C33 C38 C37 -7(4) . . . . ?
C36 C37 C38 C39 -159(3) . . . . ?
C36 C37 C38 C33 21(4) . . . . ?
C33 C38 C39 C40 7(3) . . . . ?
C37 C38 C39 C40 -173(2) . . . . ?
O7 C31 C40 C39 178.2(12) . . . . ?
C32 C31 C40 C39 -1.9(18) . . . . ?
C38 C39 C40 C31 -6(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR TL4_2                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_sqz_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1994458'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;CNRS University of Rennes
France
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: ?                                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C87 H67 Dy F18 O14 P2'
_chemical_formula_sum            'C87 H67 Dy F18 O14 P2'
_chemical_formula_weight         1902.84
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'


_diffrn_orient_matrix_UB_11      0.0386994
_diffrn_orient_matrix_UB_21      -0.0424149
_diffrn_orient_matrix_UB_31      0.0277847
_diffrn_orient_matrix_UB_12      0.0339946
_diffrn_orient_matrix_UB_22      0.0175679
_diffrn_orient_matrix_UB_32      -0.0205303
_diffrn_orient_matrix_UB_13      0.0054905
_diffrn_orient_matrix_UB_23      0.0249516
_diffrn_orient_matrix_UB_33      0.0304426

_cell_length_a                   15.6774(19)
_cell_length_b                   23.028(3)
_cell_length_c                   25.162(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9083.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.55
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3836
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.867

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1017
_diffrn_reflns_av_uneti/neti     0.1194
_diffrn_reflns_number            81372
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.199
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             20851
_reflns_number_gt                16072
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1452P)²+352.7312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20851
_refine_ls_number_parameters     534
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1518
_refine_ls_wR_factor_ref         0.3928
_refine_ls_wR_factor_gt          0.3764
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         6.314
_refine_diff_density_min         -8.261
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

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
C1 C 0.3191(18) -0.1287(12) 0.0606(10) 0.0344(19) Uani 1 1 d . . . . .
C2 C 0.3868(19) -0.1429(12) 0.0972(10) 0.0344(19) Uani 1 1 d . . . . .
H2 H 0.433255 -0.118236 0.101569 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3809(18) -0.1929(12) 0.1250(10) 0.0344(19) Uani 1 1 d . . . . .
H3 H 0.428792 -0.204147 0.144274 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3111(18) -0.2289(12) 0.1275(10) 0.0344(19) Uani 1 1 d . . . . .
C5 C 0.3021(19) -0.2774(12) 0.1526(10) 0.0344(19) Uani 1 1 d . . . . .
H5 H 0.349487 -0.291507 0.170787 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2302(19) -0.3095(12) 0.1548(10) 0.0344(19) Uani 1 1 d . . . . .
H6 H 0.224526 -0.340927 0.177761 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1669(18) -0.2931(11) 0.1218(10) 0.0344(19) Uani 1 1 d . . . . .
H7 H 0.117424 -0.315358 0.121006 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1716(18) -0.2461(11) 0.0896(10) 0.0344(19) Uani 1 1 d . . . . .
H8 H 0.124267 -0.236220 0.069169 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2412(19) -0.2137(12) 0.0861(10) 0.0344(19) Uani 1 1 d . . . . .
C10 C 0.2522(18) -0.1634(12) 0.0529(10) 0.0344(19) Uani 1 1 d . . . . .
C11 C 0.1813(18) -0.1475(14) 0.0143(10) 0.0364(19) Uani 1 1 d . . . . .
C12 C 0.149(2) -0.0936(12) 0.0168(9) 0.0364(19) Uani 1 1 d . . . . .
C13 C 0.0819(18) -0.0743(14) -0.0156(10) 0.0364(19) Uani 1 1 d . . . . .
H13 H 0.055337 -0.038833 -0.009402 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0562(18) -0.1102(13) -0.0572(10) 0.0364(19) Uani 1 1 d . . . . .
H14 H 0.015878 -0.097017 -0.081498 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0907(18) -0.1663(13) -0.0629(10) 0.0364(19) Uani 1 1 d . . . . .
C16 C 0.1579(19) -0.1851(12) -0.0262(9) 0.0364(19) Uani 1 1 d . . . . .
C17 C 0.1993(18) -0.2364(13) -0.0390(10) 0.0364(19) Uani 1 1 d . . . . .
H17 H 0.245872 -0.247507 -0.018542 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1753(17) -0.2715(13) -0.0802(9) 0.0364(19) Uani 1 1 d . . . . .
H18 H 0.203533 -0.306191 -0.087322 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1072(17) -0.2533(13) -0.1108(10) 0.0364(19) Uani 1 1 d . . . . .
H19 H 0.086384 -0.278930 -0.136267 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0720(18) -0.2055(13) -0.1069(10) 0.0364(19) Uani 1 1 d . . . . .
H20 H 0.032612 -0.194261 -0.132535 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3217(19) 0.0513(13) -0.0136(10) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.2966(19) 0.0882(13) -0.0543(10) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.357(2) 0.1314(12) -0.0748(9) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.339(2) 0.1707(12) -0.1141(9) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.285800 0.170378 -0.130874 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3994(19) 0.2106(13) -0.1283(10) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.380432 0.242893 -0.147131 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4726(19) 0.2083(13) -0.1194(9) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.511187 0.231470 -0.137803 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5015(19) 0.1681(13) -0.0784(9) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.557458 0.167180 -0.066233 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4366(19) 0.1300(13) -0.0585(10) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.466(2) 0.0896(13) -0.0166(9) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.522162 0.089945 -0.005213 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4071(19) 0.0510(13) 0.0056(10) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.423471 0.025634 0.032453 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1173(17) 0.0657(15) 0.3513(10) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.0623(16) 0.0314(15) 0.3827(10) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.055759 -0.008132 0.376446 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0194(17) 0.0583(15) 0.4223(10) 0.041(2) Uani 1 1 d . . . . .
H33 H -0.015222 0.036299 0.444523 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0251(17) 0.1125(15) 0.4299(10) 0.041(2) Uani 1 1 d . . . . .
C35 C -0.0144(17) 0.1412(15) 0.4775(10) 0.041(2) Uani 1 1 d . . . . .
H35 H -0.050885 0.119347 0.498771 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0003(17) 0.1966(15) 0.4910(10) 0.041(2) Uani 1 1 d . . . . .
H36 H -0.027390 0.212882 0.520122 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0574(17) 0.2299(16) 0.4611(10) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.068586 0.267935 0.471231 0.049 Uiso 1 1 calc R U . . .
C38 C 0.0983(17) 0.2070(15) 0.4159(10) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.134710 0.229768 0.395447 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0825(17) 0.1486(15) 0.4026(10) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.1269(17) 0.1216(15) 0.3551(10) 0.041(2) Uani 1 1 d . . . . .
C41 C 0.189(2) 0.1549(12) 0.3206(11) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.269(2) 0.1350(12) 0.3139(13) 0.043(2) Uani 1 1 d . . . . .
C43 C 0.331(2) 0.1620(12) 0.2824(11) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.385005 0.146122 0.278319 0.051 Uiso 1 1 calc R U . . .
C44 C 0.309(2) 0.2119(13) 0.2584(12) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.348717 0.231524 0.237928 0.051 Uiso 1 1 calc R U . . .
C45 C 0.225(2) 0.2351(13) 0.2635(12) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.198(2) 0.2826(13) 0.2300(12) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.235367 0.299475 0.205833 0.051 Uiso 1 1 calc R U . . .
C47 C 0.117(2) 0.3021(13) 0.2343(11) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.102708 0.336353 0.216875 0.051 Uiso 1 1 calc R U . . .
C48 C 0.054(2) 0.2744(13) 0.2629(11) 0.043(2) Uani 1 1 d . . . . .
H48 H -0.000891 0.289167 0.263775 0.051 Uiso 1 1 calc R U . . .
C49 C 0.075(2) 0.2236(13) 0.2907(12) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.032704 0.202735 0.308082 0.051 Uiso 1 1 calc R U . . .
C50 C 0.160(2) 0.2039(12) 0.2924(11) 0.043(2) Uani 1 1 d . . . . .
C51 C 0.3343(19) -0.0412(13) 0.3977(11) 0.053(3) Uani 1 1 d . . . . .
C52 C 0.2989(19) -0.0835(13) 0.4314(11) 0.053(3) Uani 1 1 d . . . . .
C53 C 0.3565(11) -0.1282(7) 0.4518(7) 0.053(3) Uani 1 1 d G . . . .
C54 C 0.3326(9) -0.1698(9) 0.4889(8) 0.053(3) Uani 1 1 d G . . . .
H54 H 0.276372 -0.171608 0.500612 0.064 Uiso 1 1 calc R U . . .
C55 C 0.3926(12) -0.2088(8) 0.5084(8) 0.053(3) Uani 1 1 d G . . . .
H55 H 0.376530 -0.236653 0.533220 0.064 Uiso 1 1 calc R U . . .
C56 C 0.4765(11) -0.2061(9) 0.4908(8) 0.053(3) Uani 1 1 d G . . . .
H56 H 0.516689 -0.232181 0.503920 0.064 Uiso 1 1 calc R U . . .
C57 C 0.5005(9) -0.1645(9) 0.4538(9) 0.053(3) Uani 1 1 d G . . . .
H57 H 0.556690 -0.162665 0.442013 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4405(12) -0.1255(8) 0.4342(7) 0.053(3) Uani 1 1 d G . . . .
C59 C 0.466(2) -0.0811(14) 0.3992(12) 0.053(3) Uani 1 1 d . . . . .
H59 H 0.522242 -0.077613 0.388124 0.064 Uiso 1 1 calc R U . . .
C60 C 0.405(2) -0.0434(14) 0.3823(13) 0.053(3) Uani 1 1 d . . . . .
H60 H 0.420711 -0.016944 0.356079 0.064 Uiso 1 1 calc R U . . .
C61 C 0.177(2) -0.1442(13) 0.2265(10) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.260(2) -0.1154(13) 0.2194(10) 0.042(3) Uani 1 1 d . . . . .
C63 C 0.330(2) -0.1392(12) 0.2483(10) 0.042(3) Uani 1 1 d . . . . .
H63 H 0.321205 -0.170330 0.271173 0.050 Uiso 1 1 calc R U . . .
C64 C 0.409(2) -0.1169(13) 0.2426(10) 0.042(3) Uani 1 1 d . . . . .
C65 C 0.491(2) -0.1506(13) 0.2688(11) 0.042(3) Uani 1 1 d . . . . .
C66 C 0.5888(15) 0.0694(18) 0.2881(11) 0.047(4) Uani 1 1 d . . . . .
C67 C 0.5405(15) 0.0455(17) 0.2360(10) 0.047(4) Uani 1 1 d . . . . .
C68 C 0.5893(13) 0.0225(15) 0.1905(10) 0.047(4) Uani 1 1 d . . . . .
H68 H 0.648581 0.023437 0.191412 0.057 Uiso 1 1 calc R U . . .
C69 C 0.5493(13) 0.0002(18) 0.1472(9) 0.047(4) Uani 1 1 d . . . . .
C70 C 0.6110(15) -0.0254(18) 0.1009(10) 0.047(4) Uani 1 1 d . . . . .
C71 C 0.3779(16) 0.1920(11) 0.1055(8) 0.053(4) Uani 1 1 d D . . . .
C72 C 0.338(3) 0.1395(13) 0.1367(13) 0.053(4) Uani 1 1 d . . . . .
C73 C 0.248(3) 0.1422(14) 0.1347(13) 0.053(4) Uani 1 1 d . . . . .
H73 H 0.222043 0.168033 0.111410 0.064 Uiso 1 1 calc R U . . .
C74 C 0.197(3) 0.1069(14) 0.1671(14) 0.053(4) Uani 1 1 d . . . . .
C75 C 0.094(3) 0.1081(15) 0.1628(15) 0.053(4) Uani 1 1 d . . . . .
O1 O 0.2957(10) 0.0007(9) 0.1028(6) 0.0319(14) Uani 1 1 d . . . . .
O2 O 0.3015(10) 0.0022(9) 0.2783(6) 0.0319(14) Uani 1 1 d . . . . .
O3 O 0.2603(10) -0.0720(8) 0.1893(7) 0.0319(14) Uani 1 1 d . . . . .
O4 O 0.4281(11) -0.0692(9) 0.2217(7) 0.0319(14) Uani 1 1 d . . . . .
O5 O 0.4624(11) 0.0467(8) 0.2387(7) 0.0319(14) Uani 1 1 d . . . . .
O6 O 0.4733(10) -0.0049(9) 0.1360(6) 0.0319(14) Uani 1 1 d . . . . .
O7 O 0.3781(11) 0.0998(9) 0.1529(7) 0.0319(14) Uani 1 1 d . . . . .
O8 O 0.2239(10) 0.0615(8) 0.1915(7) 0.0319(14) Uani 1 1 d . . . . .
O9 O 0.3279(9) -0.0773(8) 0.0349(6) 0.026(2) Uani 1 1 d . . . . .
O10 O 0.1727(9) -0.0540(8) 0.0570(6) 0.026(2) Uani 1 1 d . . . . .
O11 O 0.2605(9) 0.0131(8) 0.0042(6) 0.026(2) Uani 1 1 d . . . . .
O12 O 0.1629(9) 0.0354(7) 0.3097(7) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.2953(10) 0.0856(9) 0.3436(7) 0.033(2) Uani 1 1 d . . . . .
O14 O 0.2614(10) -0.0111(9) 0.3749(6) 0.033(2) Uani 1 1 d . . . . .
F1 F 0.1271(14) -0.1141(10) 0.2555(8) 0.070(4) Uani 1 1 d . . . . .
F2 F 0.1825(14) -0.1981(11) 0.2446(8) 0.070(4) Uani 1 1 d . . . . .
F3 F 0.1274(14) -0.1435(10) 0.1759(8) 0.070(4) Uani 1 1 d . . . . .
F4 F 0.4664(19) -0.1811(12) 0.3044(7) 0.090(8) Uani 1 1 d . . . . .
F5 F 0.521(2) -0.1856(16) 0.2293(13) 0.127(11) Uani 1 1 d . U . . .
F6 F 0.5463(15) -0.1133(13) 0.2834(9) 0.080(8) Uani 1 1 d . . . . .
F7 F 0.5695(17) 0.0362(14) 0.3248(10) 0.102(5) Uani 1 1 d . U . . .
F8 F 0.5611(18) 0.1213(15) 0.2961(11) 0.102(5) Uani 1 1 d . U . . .
F9 F 0.6694(17) 0.0705(14) 0.2785(10) 0.102(5) Uani 1 1 d . U . . .
F10 F 0.6045(14) -0.0824(11) 0.1041(8) 0.073(7) Uani 1 1 d . . . . .
F11 F 0.6926(12) -0.0138(15) 0.1097(9) 0.100(10) Uani 1 1 d . . . . .
F12 F 0.5925(15) -0.0043(15) 0.0560(7) 0.102(10) Uani 1 1 d . . . . .
F13 F 0.386(2) 0.2379(12) 0.1386(10) 0.067(5) Uani 0.55(2) 1 d D U P A 1
F14 F 0.4569(17) 0.1708(14) 0.0942(12) 0.067(5) Uani 0.55(2) 1 d D U P A 1
F15 F 0.339(2) 0.2083(13) 0.0599(9) 0.067(5) Uani 0.55(2) 1 d D U P A 1
F13B F 0.417(2) 0.1767(17) 0.0599(10) 0.067(5) Uani 0.45(2) 1 d D U P A 2
F14B F 0.316(2) 0.2319(15) 0.0945(14) 0.067(5) Uani 0.45(2) 1 d D U P A 2
F15B F 0.435(2) 0.2163(16) 0.1394(12) 0.067(5) Uani 0.45(2) 1 d D . P A 2
F16 F 0.0717(11) 0.1046(11) 0.2175(10) 0.073(7) Uani 1 1 d . . . . .
F17 F 0.0607(16) 0.0661(15) 0.1408(14) 0.117(13) Uani 1 1 d . . . . .
F18 F 0.0706(17) 0.1576(13) 0.1496(11) 0.099(10) Uani 1 1 d . . . . .
P1 P 0.2686(4) -0.0278(3) 0.0520(2) 0.0260(9) Uani 1 1 d . . . . .
P2 P 0.2588(4) 0.0265(3) 0.3225(2) 0.0260(9) Uani 1 1 d . . . . .
Dy1 Dy 0.34933(6) 0.00822(5) 0.18759(4) 0.0244(3) Uani 1 1 d . . . . .
C83 C -0.061(4) -0.134(2) 0.107(2) 0.157(12) Uani 1 1 d D U . . .
H83A H -0.075632 -0.138345 0.069804 0.235 Uiso 1 1 calc R U . . .
H83B H -0.000470 -0.134547 0.110750 0.235 Uiso 1 1 calc R U . . .
H83C H -0.085707 -0.165702 0.126509 0.235 Uiso 1 1 calc R U . . .
C84 C -0.096(4) -0.078(2) 0.1269(17) 0.157(12) Uani 1 1 d D U . . .
H84A H -0.071918 -0.046457 0.106470 0.188 Uiso 1 1 calc R U . . .
H84B H -0.157243 -0.077644 0.122246 0.188 Uiso 1 1 calc R U . . .
C85 C -0.075(3) -0.0699(18) 0.1837(16) 0.157(12) Uani 1 1 d D U . . .
H85A H -0.014014 -0.071348 0.188386 0.188 Uiso 1 1 calc R U . . .
H85B H -0.100200 -0.101341 0.204135 0.188 Uiso 1 1 calc R U . . .
C86 C -0.108(4) -0.0139(19) 0.2042(15) 0.157(12) Uani 1 1 d D U . . .
H86A H -0.081743 0.017613 0.184421 0.188 Uiso 1 1 calc R U . . .
H86B H -0.168912 -0.011968 0.198629 0.188 Uiso 1 1 calc R U . . .
C87 C -0.089(4) -0.006(2) 0.2614(16) 0.157(12) Uani 1 1 d D U . . .
H87A H -0.028342 -0.008649 0.267049 0.188 Uiso 1 1 calc R U . . .
H87B H -0.116168 -0.037327 0.281236 0.188 Uiso 1 1 calc R U . . .
C88 C -0.121(4) 0.050(2) 0.282(2) 0.157(12) Uani 1 1 d D U . . .
H88A H -0.107464 0.053404 0.318863 0.235 Uiso 1 1 calc R U . . .
H88B H -0.093498 0.081219 0.262667 0.235 Uiso 1 1 calc R U . . .
H88C H -0.181292 0.052552 0.276850 0.235 Uiso 1 1 calc R U . . .
C76 C 0.708(4) 0.1269(19) 0.478(2) 0.145(12) Uani 1 1 d D . . . .
H76A H 0.661750 0.153655 0.480939 0.217 Uiso 1 1 calc R U . . .
H76B H 0.728206 0.116804 0.513030 0.217 Uiso 1 1 calc R U . . .
H76C H 0.754104 0.144655 0.458517 0.217 Uiso 1 1 calc R U . . .
C77 C 0.679(3) 0.0732(19) 0.450(2) 0.145(12) Uani 1 1 d D . . . .
H77A H 0.659092 0.083090 0.414528 0.174 Uiso 1 1 calc R U . . .
H77B H 0.633106 0.055145 0.469224 0.174 Uiso 1 1 calc R U . . .
C78 C 0.753(3) 0.0320(15) 0.4458(17) 0.145(12) Uani 1 1 d D . . . .
H78A H 0.800433 0.050432 0.427242 0.174 Uiso 1 1 calc R U . . .
H78B H 0.772765 0.021192 0.481048 0.174 Uiso 1 1 calc R U . . .
C79 C 0.725(3) -0.0209(16) 0.4160(19) 0.145(12) Uani 1 1 d D . . . .
H79A H 0.677163 -0.038768 0.434211 0.174 Uiso 1 1 calc R U . . .
H79B H 0.706619 -0.010089 0.380578 0.174 Uiso 1 1 calc R U . . .
C80 C 0.797(3) -0.0632(19) 0.413(2) 0.145(12) Uani 1 1 d D . . . .
H80A H 0.817799 -0.072439 0.447852 0.174 Uiso 1 1 calc R U . . .
H80B H 0.843875 -0.046263 0.392455 0.174 Uiso 1 1 calc R U . . .
C81 C 0.766(4) -0.1173(19) 0.385(2) 0.145(12) Uani 1 1 d D . . . .
H81A H 0.812233 -0.144723 0.382966 0.217 Uiso 1 1 calc R U . . .
H81B H 0.720433 -0.133934 0.405609 0.217 Uiso 1 1 calc R U . . .
H81C H 0.746426 -0.107841 0.350390 0.217 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
C1 C10 1.33(4) . ?
C1 O9 1.36(3) . ?
C1 C2 1.44(4) . ?
C2 C3 1.35(4) . ?
C3 C4 1.37(4) . ?
C4 C5 1.29(4) . ?
C4 C9 1.55(4) . ?
C5 C6 1.35(4) . ?
C6 C7 1.35(4) . ?
C7 C8 1.35(4) . ?
C8 C9 1.33(4) . ?
C9 C10 1.44(4) . ?
C10 C11 1.52(4) . ?
C11 C12 1.34(4) . ?
C11 C16 1.39(4) . ?
C12 C13 1.41(4) . ?
C12 O10 1.41(3) . ?
C13 C14 1.40(4) . ?
C14 C15 1.41(4) . ?
C15 C20 1.46(4) . ?
C15 C16 1.47(4) . ?
C16 C17 1.39(4) . ?
C17 C18 1.37(4) . ?
C18 C19 1.38(4) . ?
C19 C20 1.24(4) . ?
C21 O11 1.38(3) . ?
C21 C22 1.39(4) . ?
C21 C30 1.42(4) . ?
C22 C23 1.47(4) . ?
C22 C52 1.54(4) 2_554 ?
C23 C28 1.31(4) . ?
C23 C24 1.37(4) . ?
C24 C25 1.37(4) . ?
C25 C26 1.17(4) . ?
C26 C27 1.46(4) . ?
C27 C28 1.43(4) . ?
C28 C29 1.48(4) . ?
C29 C30 1.40(4) . ?
C31 C40 1.30(5) . ?
C31 C32 1.41(4) . ?
C31 O12 1.45(3) . ?
C32 C33 1.35(4) . ?
C33 C34 1.27(4) . ?
C34 C39 1.40(4) . ?
C34 C35 1.50(4) . ?
C35 C36 1.34(5) . ?
C36 C37 1.40(4) . ?
C37 C38 1.41(4) . ?
C38 C39 1.41(5) . ?
C39 C40 1.52(4) . ?
C40 C41 1.51(4) . ?
C41 C42 1.34(4) . ?
C41 C50 1.41(4) . ?
C42 C43 1.40(4) . ?
C42 O13 1.42(3) . ?
C43 C44 1.34(4) . ?
C44 C45 1.42(4) . ?
C45 C50 1.44(5) . ?
C45 C46 1.45(4) . ?
C46 C47 1.35(4) . ?
C47 C48 1.37(5) . ?
C48 C49 1.40(4) . ?
C49 C50 1.41(4) . ?
C51 C60 1.18(4) . ?
C51 C52 1.40(4) . ?
C51 O14 1.45(3) . ?
C52 C53 1.46(3) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.41(4) . ?
C59 C60 1.36(4) . ?
C61 F1 1.28(4) . ?
C61 F2 1.33(4) . ?
C61 C62 1.47(4) . ?
C61 F3 1.49(4) . ?
C62 O3 1.26(3) . ?
C62 C63 1.43(4) . ?
C63 C64 1.34(5) . ?
C64 O4 1.26(3) . ?
C64 C65 1.64(5) . ?
C65 F4 1.20(4) . ?
C65 F6 1.27(4) . ?
C65 F5 1.36(4) . ?
C66 F7 1.24(4) . ?
C66 F9 1.29(4) . ?
C66 F8 1.29(4) . ?
C66 C67 1.61(4) . ?
C67 O5 1.23(3) . ?
C67 C68 1.48(3) . ?
C68 C69 1.36(3) . ?
C69 O6 1.23(3) . ?
C69 C70 1.62(3) . ?
C70 F12 1.27(4) . ?
C70 F10 1.32(4) . ?
C70 F11 1.33(3) . ?
C71 F13B 1.349(14) . ?
C71 F15 1.351(13) . ?
C71 F13 1.352(13) . ?
C71 F15B 1.355(14) . ?
C71 F14 1.362(13) . ?
C71 F14B 1.365(14) . ?
C71 C72 1.57(4) . ?
C72 O7 1.19(4) . ?
C72 C73 1.41(5) . ?
C73 C74 1.40(5) . ?
C74 O8 1.28(4) . ?
C74 C75 1.61(5) . ?
C75 F17 1.23(4) . ?
C75 F18 1.24(4) . ?
C75 F16 1.42(4) . ?
O1 P1 1.498(17) . ?
O1 Dy1 2.300(15) . ?
O2 P2 1.413(17) . ?
O2 Dy1 2.406(15) . ?
O3 Dy1 2.315(18) . ?
O4 Dy1 2.332(19) . ?
O5 Dy1 2.363(17) . ?
O6 Dy1 2.357(15) . ?
O7 Dy1 2.33(2) . ?
O8 Dy1 2.320(16) . ?
O9 P1 1.533(17) . ?
O10 P1 1.625(16) . ?
O11 P1 1.533(17) . ?
O12 P2 1.552(15) . ?
O13 P2 1.57(2) . ?
O14 P2 1.578(18) . ?
C83 C84 1.487(13) . ?
C84 C85 1.476(18) . ?
C85 C86 1.479(18) . ?
C86 C87 1.477(18) . ?
C87 C88 1.478(18) . ?
C76 C77 1.498(13) . ?
C77 C78 1.502(18) . ?
C78 C79 1.498(18) . ?
C79 C80 1.495(18) . ?
C80 C81 1.501(18) . ?

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
C10 C1 O9 122(2) . . ?
C10 C1 C2 122(3) . . ?
O9 C1 C2 115(2) . . ?
C3 C2 C1 118(3) . . ?
C2 C3 C4 126(3) . . ?
C5 C4 C3 129(3) . . ?
C5 C4 C9 117(2) . . ?
C3 C4 C9 113(2) . . ?
C4 C5 C6 126(3) . . ?
C7 C6 C5 116(3) . . ?
C6 C7 C8 124(3) . . ?
C9 C8 C7 122(3) . . ?
C8 C9 C10 126(3) . . ?
C8 C9 C4 114(2) . . ?
C10 C9 C4 119(2) . . ?
C1 C10 C9 120(2) . . ?
C1 C10 C11 121(2) . . ?
C9 C10 C11 119(2) . . ?
C12 C11 C16 121(3) . . ?
C12 C11 C10 118(2) . . ?
C16 C11 C10 121(3) . . ?
C11 C12 C13 123(2) . . ?
C11 C12 O10 122(2) . . ?
C13 C12 O10 114(2) . . ?
C14 C13 C12 118(3) . . ?
C13 C14 C15 121(3) . . ?
C14 C15 C20 125(2) . . ?
C14 C15 C16 119(2) . . ?
C20 C15 C16 116(3) . . ?
C17 C16 C11 125(3) . . ?
C17 C16 C15 116(2) . . ?
C11 C16 C15 118(3) . . ?
C18 C17 C16 124(3) . . ?
C17 C18 C19 117(3) . . ?
C20 C19 C18 125(3) . . ?
C19 C20 C15 122(3) . . ?
O11 C21 C22 116(2) . . ?
O11 C21 C30 123(2) . . ?
C22 C21 C30 121(2) . . ?
C21 C22 C23 119(3) . . ?
C21 C22 C52 114(2) . 2_554 ?
C23 C22 C52 126(3) . 2_554 ?
C28 C23 C24 116(3) . . ?
C28 C23 C22 119(3) . . ?
C24 C23 C22 125(3) . . ?
C25 C24 C23 119(3) . . ?
C26 C25 C24 127(3) . . ?
C25 C26 C27 118(3) . . ?
C28 C27 C26 115(3) . . ?
C23 C28 C27 123(3) . . ?
C23 C28 C29 122(3) . . ?
C27 C28 C29 115(3) . . ?
C30 C29 C28 119(3) . . ?
C29 C30 C21 119(3) . . ?
C40 C31 C32 126(3) . . ?
C40 C31 O12 118(2) . . ?
C32 C31 O12 116(3) . . ?
C33 C32 C31 117(3) . . ?
C34 C33 C32 122(3) . . ?
C33 C34 C39 124(3) . . ?
C33 C34 C35 122(3) . . ?
C39 C34 C35 113(3) . . ?
C36 C35 C34 123(3) . . ?
C35 C36 C37 120(3) . . ?
C36 C37 C38 121(3) . . ?
C39 C38 C37 118(3) . . ?
C38 C39 C34 124(3) . . ?
C38 C39 C40 120(3) . . ?
C34 C39 C40 116(3) . . ?
C31 C40 C41 122(3) . . ?
C31 C40 C39 114(3) . . ?
C41 C40 C39 123(3) . . ?
C42 C41 C50 121(3) . . ?
C42 C41 C40 120(3) . . ?
C50 C41 C40 119(3) . . ?
C41 C42 C43 124(3) . . ?
C41 C42 O13 119(3) . . ?
C43 C42 O13 117(2) . . ?
C44 C43 C42 117(3) . . ?
C43 C44 C45 121(3) . . ?
C44 C45 C50 121(3) . . ?
C44 C45 C46 120(3) . . ?
C50 C45 C46 117(3) . . ?
C47 C46 C45 119(3) . . ?
C46 C47 C48 124(3) . . ?
C47 C48 C49 119(3) . . ?
C48 C49 C50 120(3) . . ?
C41 C50 C49 125(3) . . ?
C41 C50 C45 115(3) . . ?
C49 C50 C45 120(3) . . ?
C60 C51 C52 123(3) . . ?
C60 C51 O14 129(3) . . ?
C52 C51 O14 105(2) . . ?
C51 C52 C53 117(3) . . ?
C51 C52 C22 125(2) . 2 ?
C53 C52 C22 118(3) . 2 ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 123.7(17) . . ?
C58 C53 C52 116.3(17) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 C59 120.0(17) . . ?
C53 C58 C59 119.9(17) . . ?
C60 C59 C58 118(3) . . ?
C51 C60 C59 126(3) . . ?
F1 C61 F2 110(2) . . ?
F1 C61 C62 112(3) . . ?
F2 C61 C62 114(3) . . ?
F1 C61 F3 99(3) . . ?
F2 C61 F3 110(2) . . ?
C62 C61 F3 111(2) . . ?
O3 C62 C63 128(3) . . ?
O3 C62 C61 116(3) . . ?
C63 C62 C61 116(3) . . ?
C64 C63 C62 120(3) . . ?
O4 C64 C63 127(3) . . ?
O4 C64 C65 113(3) . . ?
C63 C64 C65 120(2) . . ?
F4 C65 F6 113(3) . . ?
F4 C65 F5 108(3) . . ?
F6 C65 F5 112(3) . . ?
F4 C65 C64 109(3) . . ?
F6 C65 C64 109(3) . . ?
F5 C65 C64 105(2) . . ?
F7 C66 F9 113(3) . . ?
F7 C66 F8 112(3) . . ?
F9 C66 F8 110(3) . . ?
F7 C66 C67 106(3) . . ?
F9 C66 C67 108(2) . . ?
F8 C66 C67 107(3) . . ?
O5 C67 C68 125(2) . . ?
O5 C67 C66 115(2) . . ?
C68 C67 C66 121(2) . . ?
C69 C68 C67 121(2) . . ?
O6 C69 C68 132(2) . . ?
O6 C69 C70 112(2) . . ?
C68 C69 C70 115.9(19) . . ?
F12 C70 F10 115(3) . . ?
F12 C70 F11 107(3) . . ?
F10 C70 F11 105(3) . . ?
F12 C70 C69 111(3) . . ?
F10 C70 C69 106(3) . . ?
F11 C70 C69 113(2) . . ?
F15 C71 F13 110.2(15) . . ?
F13B C71 F15B 110.1(16) . . ?
F15 C71 F14 109.2(15) . . ?
F13 C71 F14 109.0(15) . . ?
F13B C71 F14B 109.0(16) . . ?
F15B C71 F14B 108.5(16) . . ?
F13B C71 C72 114(3) . . ?
F15 C71 C72 117(2) . . ?
F13 C71 C72 109(2) . . ?
F15B C71 C72 106(2) . . ?
F14 C71 C72 101(2) . . ?
F14B C71 C72 109(3) . . ?
O7 C72 C73 126(3) . . ?
O7 C72 C71 123(3) . . ?
C73 C72 C71 111(3) . . ?
C74 C73 C72 122(3) . . ?
O8 C74 C73 124(4) . . ?
O8 C74 C75 112(3) . . ?
C73 C74 C75 121(3) . . ?
F17 C75 F18 118(4) . . ?
F17 C75 F16 107(4) . . ?
F18 C75 F16 104(3) . . ?
F17 C75 C74 116(3) . . ?
F18 C75 C74 109(3) . . ?
F16 C75 C74 100(3) . . ?
P1 O1 Dy1 158.2(13) . . ?
P2 O2 Dy1 150.6(13) . . ?
C62 O3 Dy1 130.4(19) . . ?
C64 O4 Dy1 134(2) . . ?
C67 O5 Dy1 135.2(18) . . ?
C69 O6 Dy1 131.4(15) . . ?
C72 O7 Dy1 136(2) . . ?
C74 O8 Dy1 134(2) . . ?
C1 O9 P1 117.0(16) . . ?
C12 O10 P1 115.2(16) . . ?
C21 O11 P1 126.2(15) . . ?
C31 O12 P2 113.0(16) . . ?
C42 O13 P2 114.2(17) . . ?
C51 O14 P2 127.7(16) . . ?
O1 P1 O9 113.1(9) . . ?
O1 P1 O11 115.1(11) . . ?
O9 P1 O11 106.7(9) . . ?
O1 P1 O10 111.0(9) . . ?
O9 P1 O10 107.8(9) . . ?
O11 P1 O10 102.3(8) . . ?
O2 P2 O12 110.4(10) . . ?
O2 P2 O13 115.9(11) . . ?
O12 P2 O13 107.9(9) . . ?
O2 P2 O14 115.3(11) . . ?
O12 P2 O14 105.8(9) . . ?
O13 P2 O14 100.6(10) . . ?
O1 Dy1 O3 74.7(7) . . ?
O1 Dy1 O8 76.7(6) . . ?
O3 Dy1 O8 84.8(6) . . ?
O1 Dy1 O7 77.9(6) . . ?
O3 Dy1 O7 147.9(6) . . ?
O8 Dy1 O7 72.6(6) . . ?
O1 Dy1 O4 118.5(6) . . ?
O3 Dy1 O4 72.7(6) . . ?
O8 Dy1 O4 146.9(6) . . ?
O7 Dy1 O4 136.7(6) . . ?
O1 Dy1 O6 77.4(5) . . ?
O3 Dy1 O6 113.9(6) . . ?
O8 Dy1 O6 142.2(6) . . ?
O7 Dy1 O6 75.5(6) . . ?
O4 Dy1 O6 70.6(6) . . ?
O1 Dy1 O5 143.9(6) . . ?
O3 Dy1 O5 137.9(6) . . ?
O8 Dy1 O5 114.5(6) . . ?
O7 Dy1 O5 73.7(6) . . ?
O4 Dy1 O5 71.9(7) . . ?
O6 Dy1 O5 74.3(6) . . ?
O1 Dy1 O2 139.6(5) . . ?
O3 Dy1 O2 75.5(6) . . ?
O8 Dy1 O2 74.1(6) . . ?
O7 Dy1 O2 117.9(6) . . ?
O4 Dy1 O2 76.8(6) . . ?
O6 Dy1 O2 140.5(5) . . ?
O5 Dy1 O2 74.9(6) . . ?
C85 C84 C83 111(2) . . ?
C84 C85 C86 112(3) . . ?
C87 C86 C85 112(3) . . ?
C86 C87 C88 112(3) . . ?
C76 C77 C78 109(2) . . ?
C79 C78 C77 109(2) . . ?
C80 C79 C78 109(2) . . ?
C79 C80 C81 109(2) . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SQZ                                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
