# 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_Delta-Dy-S1633-160916VB
_database_code_depnum_ccdc_archive 'CCDC 2007104'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.0364(7)
_cell_length_b                   18.8572(11)
_cell_length_c                   19.2842(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4740.6(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C46 H56 Cl1 Dy1 F6 N2 O9 Zn1 
# Dc =      1.62 Fooo =   2340.00 Mu =     22.06 M =   1158.28
# Found Formula = C46 H56 Cl1 Dy1 F6 N2 O9 Zn1 
# Dc =      1.62 FOOO =   2340.00 Mu =     22.06 M =   1158.28

_chemical_formula_sum            'C46 H56 Cl1 Dy1 F6 N2 O9 Zn1'
_chemical_formula_moiety         'C46 H56 Cl1 Dy1 F6 N2 O9 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         1158.28


_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2
_cell_measurement_theta_max      33
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2340
_exptl_absorpt_coefficient_mu    2.206

# Sheldrick geometric approximatio 0.58 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.72
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            159374
_reflns_number_total             16609
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 16609 
# Number of reflections with Friedels Law is 9276 
# Theoretical number of reflections is about 8868 


_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         32.905
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        30.273
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.45


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_reflns_threshold_expression I>3.0\s(I)
_reflns_number_gt                15792
_refine_ls_R_factor_gt           0.0125
_refine_ls_wR_factor_gt          0.0131
_refine_ls_number_restraints     0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         15792
_refine_ls_R_factor_ref          0.0125
_refine_ls_R_factor_all          0.0125
_refine_ls_wR_factor_ref         0.0131
_refine_ls_goodness_of_fit_ref   1.0799
_refine_ls_shift/su_max          0.0068459
_refine_ls_shift/su_mean         0.0001988


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16576
_oxford_refine_ls_R_factor_all   0.0137
_oxford_refine_ls_wR_factor_all  0.0143

# The values computed with a 2 sigma cutoff - a la SHELX 
_oxford_reflns_threshold_expression I>2.0\s(I)
_oxford_reflns_number_gt         16114
_oxford_refine_ls_R_factor_gt    0.0129
_oxford_refine_ls_wR_factor_gt   0.0133


_refine_ls_abs_structure_Flack   -0.009(2)
_refine_ls_abs_structure_details 'Flack (1983), 7333 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.860E-01 0.503E-01 0.333E-01 0.620E-02 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Dy1 Dy -0.558858(3) -0.487041(2) -0.513404(2) 0.0108 1.0000 Uani . . . . . .
Zn1 Zn -0.620373(8) -0.671087(5) -0.510633(7) 0.0112 1.0000 Uani . . . . . .
C1 C -0.32374(10) -0.43942(7) -0.59669(6) 0.0244 1.0000 Uani . . . . . .
C2 C -0.36597(8) -0.56215(6) -0.60865(5) 0.0172 1.0000 Uani . . . . . .
C3 C -0.28478(9) -0.57294(8) -0.65367(6) 0.0242 1.0000 Uani . . . . . .
C4 C -0.26438(10) -0.64075(9) -0.67930(7) 0.0283 1.0000 Uani . . . . . .
C5 C -0.32637(9) -0.69589(8) -0.66023(6) 0.0242 1.0000 Uani . . . . . .
C6 C -0.40967(8) -0.68572(6) -0.61440(5) 0.0168 1.0000 Uani . . . . . .
C7 C -0.42924(7) -0.61838(6) -0.58538(5) 0.0138 1.0000 Uani . . . . . .
C8 C -0.46494(8) -0.74944(6) -0.59668(6) 0.0185 1.0000 Uani . . . . . .
C9 C -0.58377(10) -0.82728(6) -0.54749(6) 0.0223 1.0000 Uani . . . . . .
C10 C -0.69564(10) -0.83943(6) -0.56783(6) 0.0204 1.0000 Uani . . . . . .
C11 C -0.76675(9) -0.79647(5) -0.52102(6) 0.0188 1.0000 Uani . . . . . .
C12 C -0.83979(8) -0.68890(6) -0.55468(6) 0.0170 1.0000 Uani . . . . . .
C13 C -0.85270(8) -0.61381(6) -0.56732(6) 0.0157 1.0000 Uani . . . . . .
C14 C -0.78235(7) -0.56132(5) -0.54536(5) 0.0132 1.0000 Uani . . . . . .
C15 C -0.94348(9) -0.59499(6) -0.60290(6) 0.0209 1.0000 Uani . . . . . .
C16 C -0.96587(9) -0.52547(7) -0.61766(7) 0.0260 1.0000 Uani . . . . . .
C17 C -0.89750(9) -0.47244(6) -0.59662(7) 0.0242 1.0000 Uani . . . . . .
C18 C -0.80849(7) -0.49041(6) -0.56166(5) 0.0167 1.0000 Uani . . . . . .
C19 C -0.76356(10) -0.36794(6) -0.54906(7) 0.0259 1.0000 Uani . . . . . .
C20 C -0.71414(12) -0.82157(7) -0.64423(6) 0.0268 1.0000 Uani . . . . . .
C21 C -0.72005(14) -0.91767(7) -0.55338(7) 0.0310 1.0000 Uani . . . . . .
C22 C -0.53334(11) -0.29545(6) -0.66673(6) 0.0246 1.0000 Uani . . . . . .
C23 C -0.55309(10) -0.37274(5) -0.64583(5) 0.0188 1.0000 Uani . . . . . .
C24 C -0.58133(10) -0.41955(6) -0.69673(6) 0.0226 1.0000 Uani . . . . . .
C25 C -0.60342(8) -0.49255(6) -0.68247(5) 0.0174 1.0000 Uani . . . . . .
C26 C -0.63252(10) -0.52763(6) -0.75033(6) 0.0225 1.0000 Uani . . . . . .
C27 C -0.56293(12) -0.48548(8) -0.80158(5) 0.0293 1.0000 Uani . . . . . .
C28 C -0.60005(13) -0.41201(7) -0.77429(7) 0.0314 1.0000 Uani . . . . . .
C29 C -0.71767(15) -0.41729(8) -0.78457(9) 0.0395 1.0000 Uani . . . . . .
C30 C -0.74014(11) -0.49624(8) -0.76653(7) 0.0310 1.0000 Uani . . . . . .
C31 C -0.62444(12) -0.60741(7) -0.74780(7) 0.0286 1.0000 Uani . . . . . .
C32 C -0.44942(12) -0.49974(9) -0.78982(6) 0.0369 1.0000 Uani . . . . . .
C33 C -0.58783(14) -0.50012(9) -0.87806(6) 0.0421 1.0000 Uani . . . . . .
C34 C -0.28619(9) -0.36492(7) -0.40932(6) 0.0199 1.0000 Uani . . . . . .
C35 C -0.39984(8) -0.38255(6) -0.42084(5) 0.0144 1.0000 Uani . . . . . .
C36 C -0.47217(8) -0.33876(6) -0.39177(5) 0.0153 1.0000 Uani . . . . . .
C37 C -0.57952(7) -0.35166(6) -0.40038(5) 0.0138 1.0000 Uani . . . . . .
C38 C -0.63494(8) -0.29466(6) -0.35867(5) 0.0152 1.0000 Uani . . . . . .
C39 C -0.55911(10) -0.23146(5) -0.36716(5) 0.0176 1.0000 Uani . . . . . .
C40 C -0.46439(8) -0.27536(6) -0.34384(6) 0.0181 1.0000 Uani . . . . . .
C41 C -0.49791(9) -0.30275(7) -0.27145(6) 0.0217 1.0000 Uani . . . . . .
C42 C -0.61391(9) -0.31790(6) -0.28199(6) 0.0190 1.0000 Uani . . . . . .
C43 C -0.74592(9) -0.28275(6) -0.37855(6) 0.0203 1.0000 Uani . . . . . .
C44 C -0.58377(10) -0.16833(7) -0.31963(7) 0.0256 1.0000 Uani . . . . . .
C45 C -0.55310(10) -0.20473(6) -0.44183(6) 0.0219 1.0000 Uani . . . . . .
C46 C -0.50263(10) -0.52483(6) -0.33644(6) 0.0228 1.0000 Uani . . . . . .
N1 N -0.54634(7) -0.75502(5) -0.55996(5) 0.0168 1.0000 Uani . . . . . .
N2 N -0.75943(7) -0.71951(5) -0.53098(5) 0.0155 1.0000 Uani . . . . . .
O1 O -0.39161(6) -0.49716(4) -0.58162(4) 0.0191 1.0000 Uani . . . . . .
O2 O -0.49870(6) -0.60525(4) -0.53697(4) 0.0124 1.0000 Uani . . . . . .
O3 O -0.69636(5) -0.57347(3) -0.51100(4) 0.0121 1.0000 Uani . . . . . .
O4 O -0.73727(6) -0.44134(4) -0.54005(5) 0.0199 1.0000 Uani . . . . . .
O5 O -0.54132(6) -0.38604(4) -0.58120(4) 0.0184 1.0000 Uani . . . . . .
O6 O -0.60211(6) -0.52410(4) -0.62618(4) 0.0158 1.0000 Uani . . . . . .
O7 O -0.41724(6) -0.43703(4) -0.45810(4) 0.0154 1.0000 Uani . . . . . .
O8 O -0.62250(6) -0.40056(4) -0.43256(4) 0.0148 1.0000 Uani . . . . . .
O9 O -0.55329(9) -0.54314(4) -0.39959(4) 0.0232 1.0000 Uani . . . . . .
F1 F -0.50288(9) -0.25573(4) -0.61389(5) 0.0380 1.0000 Uani . . . . . .
F2 F -0.61804(9) -0.26527(5) -0.69247(6) 0.0448 1.0000 Uani . . . . . .
F3 F -0.46102(8) -0.29013(5) -0.71546(5) 0.0391 1.0000 Uani . . . . . .
F4 F -0.26282(6) -0.30049(5) -0.43570(6) 0.0353 1.0000 Uani . . . . . .
F5 F -0.22367(6) -0.41021(5) -0.44001(5) 0.0303 1.0000 Uani . . . . . .
F6 F -0.26228(7) -0.36239(7) -0.34258(5) 0.0467 1.0000 Uani . . . . . .
Cl1 Cl -0.58760(2) -0.701601(14) -0.396807(13) 0.0180 1.0000 Uani . . . . . .
H11 H -0.3509 -0.3976 -0.5745 0.0356 1.0000 Uiso R . . . . .
H13 H -0.3185 -0.4310 -0.6480 0.0365 1.0000 Uiso R . . . . .
H12 H -0.2568 -0.4501 -0.5793 0.0358 1.0000 Uiso R . . . . .
H31 H -0.2438 -0.5353 -0.6672 0.0287 1.0000 Uiso R . . . . .
H41 H -0.2071 -0.6482 -0.7072 0.0339 1.0000 Uiso R . . . . .
H51 H -0.3112 -0.7425 -0.6770 0.0287 1.0000 Uiso R . . . . .
H81 H -0.4373 -0.7920 -0.6135 0.0230 1.0000 Uiso R . . . . .
H91 H -0.5416 -0.8601 -0.5726 0.0262 1.0000 Uiso R . . . . .
H92 H -0.5765 -0.8355 -0.4986 0.0265 1.0000 Uiso R . . . . .
H111 H -0.8379 -0.8114 -0.5285 0.0219 1.0000 Uiso R . . . . .
H112 H -0.7484 -0.8045 -0.4737 0.0234 1.0000 Uiso R . . . . .
H121 H -0.8977 -0.7168 -0.5661 0.0189 1.0000 Uiso R . . . . .
H151 H -0.9867 -0.6316 -0.6153 0.0253 1.0000 Uiso R . . . . .
H161 H -1.0267 -0.5139 -0.6405 0.0311 1.0000 Uiso R . . . . .
H171 H -0.9148 -0.4247 -0.6045 0.0296 1.0000 Uiso R . . . . .
H192 H -0.7098 -0.3388 -0.5315 0.0362 1.0000 Uiso R . . . . .
H191 H -0.7743 -0.3566 -0.5973 0.0378 1.0000 Uiso R . . . . .
H193 H -0.8245 -0.3573 -0.5235 0.0376 1.0000 Uiso R . . . . .
H202 H -0.7865 -0.8295 -0.6546 0.0399 1.0000 Uiso R . . . . .
H201 H -0.6716 -0.8517 -0.6717 0.0394 1.0000 Uiso R . . . . .
H203 H -0.6996 -0.7728 -0.6537 0.0382 1.0000 Uiso R . . . . .
H211 H -0.7908 -0.9301 -0.5648 0.0464 1.0000 Uiso R . . . . .
H213 H -0.6764 -0.9474 -0.5805 0.0455 1.0000 Uiso R . . . . .
H212 H -0.7092 -0.9299 -0.5052 0.0447 1.0000 Uiso R . . . . .
H281 H -0.5676 -0.3713 -0.7962 0.0371 1.0000 Uiso R . . . . .
H292 H -0.7382 -0.4070 -0.8314 0.0471 1.0000 Uiso R . . . . .
H291 H -0.7538 -0.3848 -0.7545 0.0460 1.0000 Uiso R . . . . .
H301 H -0.7716 -0.5211 -0.8061 0.0366 1.0000 Uiso R . . . . .
H302 H -0.7861 -0.5009 -0.7274 0.0361 1.0000 Uiso R . . . . .
H312 H -0.6384 -0.6277 -0.7911 0.0425 1.0000 Uiso R . . . . .
H311 H -0.6721 -0.6271 -0.7153 0.0427 1.0000 Uiso R . . . . .
H313 H -0.5589 -0.6215 -0.7346 0.0423 1.0000 Uiso R . . . . .
H322 H -0.4104 -0.4665 -0.8162 0.0555 1.0000 Uiso R . . . . .
H321 H -0.4332 -0.5466 -0.8072 0.0562 1.0000 Uiso R . . . . .
H323 H -0.4284 -0.4958 -0.7419 0.0542 1.0000 Uiso R . . . . .
H331 H -0.5445 -0.4696 -0.9071 0.0617 1.0000 Uiso R . . . . .
H333 H -0.5771 -0.5480 -0.8903 0.0621 1.0000 Uiso R . . . . .
H332 H -0.6573 -0.4911 -0.8878 0.0621 1.0000 Uiso R . . . . .
H401 H -0.3995 -0.2499 -0.3456 0.0214 1.0000 Uiso R . . . . .
H412 H -0.4610 -0.3449 -0.2568 0.0251 1.0000 Uiso R . . . . .
H411 H -0.4878 -0.2674 -0.2369 0.0261 1.0000 Uiso R . . . . .
H421 H -0.6301 -0.3683 -0.2763 0.0220 1.0000 Uiso R . . . . .
H422 H -0.6549 -0.2910 -0.2504 0.0233 1.0000 Uiso R . . . . .
H432 H -0.7828 -0.2557 -0.3448 0.0288 1.0000 Uiso R . . . . .
H431 H -0.7802 -0.3275 -0.3840 0.0289 1.0000 Uiso R . . . . .
H433 H -0.7490 -0.2582 -0.4230 0.0288 1.0000 Uiso R . . . . .
H442 H -0.5296 -0.1346 -0.3249 0.0375 1.0000 Uiso R . . . . .
H441 H -0.6455 -0.1468 -0.3344 0.0377 1.0000 Uiso R . . . . .
H443 H -0.5888 -0.1826 -0.2727 0.0366 1.0000 Uiso R . . . . .
H451 H -0.4979 -0.1725 -0.4464 0.0325 1.0000 Uiso R . . . . .
H453 H -0.6149 -0.1800 -0.4556 0.0324 1.0000 Uiso R . . . . .
H452 H -0.5415 -0.2420 -0.4741 0.0322 1.0000 Uiso R . . . . .
H461 H -0.5298 -0.5518 -0.2982 0.0332 1.0000 Uiso R . . . . .
H463 H -0.5102 -0.4747 -0.3275 0.0339 1.0000 Uiso R . . . . .
H462 H -0.4325 -0.5333 -0.3391 0.0355 1.0000 Uiso R . . . . .
H9 H -0.5599 -0.5871 -0.3995 0.0364 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 . O1 . 2.5536(8) yes
Dy1 . O2 . 2.4063(7) yes
Dy1 . O3 . 2.4231(7) yes
Dy1 . O4 . 2.5330(8) yes
Dy1 . O5 . 2.3214(8) yes
Dy1 . O6 . 2.3529(7) yes
Dy1 . O7 . 2.3313(7) yes
Dy1 . O8 . 2.4038(8) yes
Dy1 . O9 . 2.4375(8) yes
Zn1 . N1 . 2.0836(9) yes
Zn1 . N2 . 2.0674(9) yes
Zn1 . O2 . 2.0774(7) yes
Zn1 . O3 . 2.0904(7) yes
Zn1 . Cl1 . 2.3091(3) yes
C1 . O1 . 1.4328(13) yes
C1 . H11 . 0.965 no
C1 . H13 . 1.004 no
C1 . H12 . 0.956 no
C2 . C3 . 1.3841(15) yes
C2 . C7 . 1.4164(15) yes
C2 . O1 . 1.3730(14) yes
C3 . C4 . 1.396(2) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.367(2) yes
C4 . H41 . 0.931 no
C5 . C6 . 1.4132(15) yes
C5 . H51 . 0.957 no
C6 . C7 . 1.4109(15) yes
C6 . C8 . 1.4421(17) yes
C7 . O2 . 1.3238(12) yes
C8 . N1 . 1.2801(14) yes
C8 . H81 . 0.937 no
C9 . C10 . 1.5275(18) yes
C9 . N1 . 1.4672(15) yes
C9 . H91 . 0.959 no
C9 . H92 . 0.960 no
C10 . C11 . 1.5267(16) yes
C10 . C20 . 1.5305(17) yes
C10 . C21 . 1.5348(17) yes
C11 . N2 . 1.4669(13) yes
C11 . H111 . 0.980 no
C11 . H112 . 0.956 no
C12 . C13 . 1.4466(16) yes
C12 . N2 . 1.2804(15) yes
C12 . H121 . 0.947 no
C13 . C14 . 1.4144(14) yes
C13 . C15 . 1.4133(15) yes
C14 . C18 . 1.4152(16) yes
C14 . O3 . 1.3222(12) yes
C15 . C16 . 1.3729(17) yes
C15 . H151 . 0.923 no
C16 . C17 . 1.3996(17) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.3842(14) yes
C17 . H171 . 0.940 no
C18 . O4 . 1.3754(13) yes
C19 . O4 . 1.4365(14) yes
C19 . H192 . 0.953 no
C19 . H191 . 0.964 no
C19 . H193 . 0.956 no
C20 . H202 . 0.976 no
C20 . H201 . 0.954 no
C20 . H203 . 0.956 no
C21 . H211 . 0.977 no
C21 . H213 . 0.955 no
C21 . H212 . 0.968 no
C22 . C23 . 1.5339(15) yes
C22 . F1 . 1.3254(14) yes
C22 . F2 . 1.3377(16) yes
C22 . F3 . 1.3349(16) yes
C23 . C24 . 1.3705(15) yes
C23 . O5 . 1.2806(12) yes
C24 . C25 . 1.4330(15) yes
C24 . C28 . 1.5222(17) yes
C25 . C26 . 1.5146(15) yes
C25 . O6 . 1.2379(12) yes
C26 . C27 . 1.5595(17) yes
C26 . C30 . 1.555(2) yes
C26 . C31 . 1.5088(18) yes
C27 . C28 . 1.559(2) yes
C27 . C32 . 1.521(2) yes
C27 . C33 . 1.5353(16) yes
C28 . C29 . 1.549(2) yes
C28 . H281 . 0.972 no
C29 . C30 . 1.557(2) yes
C29 . H292 . 0.961 no
C29 . H291 . 0.966 no
C30 . H301 . 0.984 no
C30 . H302 . 0.968 no
C31 . H312 . 0.936 no
C31 . H311 . 0.957 no
C31 . H313 . 0.929 no
C32 . H322 . 0.955 no
C32 . H321 . 0.969 no
C32 . H323 . 0.967 no
C33 . H331 . 0.981 no
C33 . H333 . 0.943 no
C33 . H332 . 0.940 no
C34 . C35 . 1.5346(15) yes
C34 . F4 . 1.3520(15) yes
C34 . F5 . 1.3206(14) yes
C34 . F6 . 1.3250(14) yes
C35 . C36 . 1.3731(15) yes
C35 . O7 . 1.2741(13) yes
C36 . C37 . 1.4301(14) yes
C36 . C40 . 1.5145(15) yes
C37 . C38 . 1.5247(15) yes
C37 . O8 . 1.2448(12) yes
C38 . C39 . 1.5570(15) yes
C38 . C42 . 1.5664(15) yes
C38 . C43 . 1.5134(15) yes
C39 . C40 . 1.5531(17) yes
C39 . C44 . 1.5363(15) yes
C39 . C45 . 1.5276(15) yes
C40 . C41 . 1.5513(17) yes
C40 . H401 . 0.973 no
C41 . C42 . 1.5523(16) yes
C41 . H412 . 0.971 no
C41 . H411 . 0.952 no
C42 . H421 . 0.979 no
C42 . H422 . 0.956 no
C43 . H432 . 0.957 no
C43 . H431 . 0.961 no
C43 . H433 . 0.975 no
C44 . H442 . 0.956 no
C44 . H441 . 0.945 no
C44 . H443 . 0.947 no
C45 . H451 . 0.945 no
C45 . H453 . 0.969 no
C45 . H452 . 0.951 no
C46 . O9 . 1.4278(13) yes
C46 . H461 . 0.962 no
C46 . H463 . 0.965 no
C46 . H462 . 0.929 no
O9 . H9 . 0.833 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Dy1 . O2 . 63.59(2) yes
O1 . Dy1 . O3 . 126.24(3) yes
O2 . Dy1 . O3 . 67.77(2) yes
O1 . Dy1 . O4 . 134.82(3) yes
O2 . Dy1 . O4 . 125.18(3) yes
O3 . Dy1 . O4 . 63.48(2) yes
O1 . Dy1 . O5 . 71.77(3) yes
O2 . Dy1 . O5 . 128.43(3) yes
O3 . Dy1 . O5 . 129.45(3) yes
O4 . Dy1 . O5 . 72.36(3) yes
O1 . Dy1 . O6 . 72.92(3) yes
O2 . Dy1 . O6 . 68.18(3) yes
O3 . Dy1 . O6 . 68.94(3) yes
O4 . Dy1 . O6 . 72.15(3) yes
O5 . Dy1 . O6 . 75.33(3) yes
O1 . Dy1 . O7 . 65.78(3) yes
O2 . Dy1 . O7 . 101.71(3) yes
O3 . Dy1 . O7 . 148.12(3) yes
O4 . Dy1 . O7 . 133.02(3) yes
O5 . Dy1 . O7 . 81.25(3) yes
O1 . Dy1 . O8 . 132.81(3) yes
O2 . Dy1 . O8 . 149.70(3) yes
O3 . Dy1 . O8 . 100.87(3) yes
O4 . Dy1 . O8 . 65.41(3) yes
O5 . Dy1 . O8 . 80.95(3) yes
O1 . Dy1 . O9 . 113.96(3) yes
O2 . Dy1 . O9 . 76.02(3) yes
O3 . Dy1 . O9 . 73.31(3) yes
O4 . Dy1 . O9 . 110.96(3) yes
O5 . Dy1 . O9 . 149.34(3) yes
O6 . Dy1 . O7 . 137.12(3) yes
O6 . Dy1 . O8 . 135.91(3) yes
O7 . Dy1 . O8 . 72.67(3) yes
O6 . Dy1 . O9 . 135.28(3) yes
O7 . Dy1 . O9 . 74.93(3) yes
O8 . Dy1 . O9 . 73.78(3) yes
N1 . Zn1 . N2 . 89.08(4) yes
N1 . Zn1 . O2 . 89.35(3) yes
N2 . Zn1 . O2 . 152.51(3) yes
N1 . Zn1 . O3 . 152.48(3) yes
N2 . Zn1 . O3 . 88.44(3) yes
O2 . Zn1 . O3 . 80.49(3) yes
N1 . Zn1 . Cl1 . 99.15(3) yes
N2 . Zn1 . Cl1 . 103.45(3) yes
O2 . Zn1 . Cl1 . 103.89(2) yes
O3 . Zn1 . Cl1 . 108.08(2) yes
O1 . C1 . H11 . 107.8 no
O1 . C1 . H13 . 111.2 no
H11 . C1 . H13 . 109.4 no
O1 . C1 . H12 . 109.4 no
H11 . C1 . H12 . 110.6 no
H13 . C1 . H12 . 108.4 no
C3 . C2 . C7 . 122.28(11) yes
C3 . C2 . O1 . 123.75(10) yes
C7 . C2 . O1 . 113.97(9) yes
C2 . C3 . C4 . 120.16(12) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.24(11) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 121.27(12) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 120.62(11) yes
C5 . C6 . C8 . 114.77(10) yes
C7 . C6 . C8 . 124.44(9) yes
C2 . C7 . C6 . 116.28(9) yes
C2 . C7 . O2 . 118.79(9) yes
C6 . C7 . O2 . 124.88(9) yes
C6 . C8 . N1 . 127.86(10) yes
C6 . C8 . H81 . 116.0 no
N1 . C8 . H81 . 116.1 no
C10 . C9 . N1 . 114.51(9) yes
C10 . C9 . H91 . 108.7 no
N1 . C9 . H91 . 109.0 no
C10 . C9 . H92 . 108.8 no
N1 . C9 . H92 . 106.1 no
H91 . C9 . H92 . 109.7 no
C9 . C10 . C11 . 110.38(9) yes
C9 . C10 . C20 . 111.38(10) yes
C11 . C10 . C20 . 110.90(11) yes
C9 . C10 . C21 . 107.19(11) yes
C11 . C10 . C21 . 106.07(10) yes
C20 . C10 . C21 . 110.71(10) yes
C10 . C11 . N2 . 114.08(9) yes
C10 . C11 . H111 . 109.6 no
N2 . C11 . H111 . 109.0 no
C10 . C11 . H112 . 109.2 no
N2 . C11 . H112 . 105.5 no
H111 . C11 . H112 . 109.3 no
C13 . C12 . N2 . 126.63(10) yes
C13 . C12 . H121 . 114.3 no
N2 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 124.00(9) yes
C12 . C13 . C15 . 115.16(9) yes
C14 . C13 . C15 . 120.84(10) yes
C13 . C14 . C18 . 116.02(9) yes
C13 . C14 . O3 . 125.35(9) yes
C18 . C14 . O3 . 118.63(9) yes
C13 . C15 . C16 . 121.23(10) yes
C13 . C15 . H151 . 116.7 no
C16 . C15 . H151 . 122.1 no
C15 . C16 . C17 . 119.13(10) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.8 no
C16 . C17 . C18 . 120.01(11) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 121.0 no
C14 . C18 . C17 . 122.77(10) yes
C14 . C18 . O4 . 113.94(8) yes
C17 . C18 . O4 . 123.29(10) yes
O4 . C19 . H192 . 109.7 no
O4 . C19 . H191 . 111.4 no
H192 . C19 . H191 . 108.8 no
O4 . C19 . H193 . 109.8 no
H192 . C19 . H193 . 107.8 no
H191 . C19 . H193 . 109.3 no
C10 . C20 . H202 . 108.3 no
C10 . C20 . H201 . 108.2 no
H202 . C20 . H201 . 110.9 no
C10 . C20 . H203 . 111.3 no
H202 . C20 . H203 . 107.5 no
H201 . C20 . H203 . 110.5 no
C10 . C21 . H211 . 112.6 no
C10 . C21 . H213 . 110.0 no
H211 . C21 . H213 . 107.4 no
C10 . C21 . H212 . 111.9 no
H211 . C21 . H212 . 107.3 no
H213 . C21 . H212 . 107.4 no
C23 . C22 . F1 . 112.66(9) yes
C23 . C22 . F2 . 111.29(11) yes
F1 . C22 . F2 . 106.99(12) yes
C23 . C22 . F3 . 112.02(11) yes
F1 . C22 . F3 . 106.69(11) yes
F2 . C22 . F3 . 106.84(11) yes
C22 . C23 . C24 . 117.97(9) yes
C22 . C23 . O5 . 114.94(9) yes
C24 . C23 . O5 . 127.09(9) yes
C23 . C24 . C25 . 122.37(10) yes
C23 . C24 . C28 . 133.36(10) yes
C25 . C24 . C28 . 104.25(10) yes
C24 . C25 . C26 . 107.70(9) yes
C24 . C25 . O6 . 128.84(10) yes
C26 . C25 . O6 . 123.44(10) yes
C25 . C26 . C27 . 100.33(8) yes
C25 . C26 . C30 . 103.50(11) yes
C27 . C26 . C30 . 101.74(10) yes
C25 . C26 . C31 . 112.96(9) yes
C27 . C26 . C31 . 119.22(12) yes
C30 . C26 . C31 . 116.69(10) yes
C26 . C27 . C28 . 93.35(11) yes
C26 . C27 . C32 . 112.42(10) yes
C28 . C27 . C32 . 114.13(11) yes
C26 . C27 . C33 . 113.21(10) yes
C28 . C27 . C33 . 114.74(12) yes
C32 . C27 . C33 . 108.49(13) yes
C24 . C28 . C27 . 101.47(10) yes
C24 . C28 . C29 . 106.17(13) yes
C27 . C28 . C29 . 101.94(11) yes
C24 . C28 . H281 . 115.5 no
C27 . C28 . H281 . 114.8 no
C29 . C28 . H281 . 115.2 no
C28 . C29 . C30 . 102.66(12) yes
C28 . C29 . H292 . 112.5 no
C30 . C29 . H292 . 110.5 no
C28 . C29 . H291 . 111.4 no
C30 . C29 . H291 . 112.4 no
H292 . C29 . H291 . 107.4 no
C26 . C30 . C29 . 103.85(11) yes
C26 . C30 . H301 . 110.5 no
C29 . C30 . H301 . 111.1 no
C26 . C30 . H302 . 111.5 no
C29 . C30 . H302 . 112.2 no
H301 . C30 . H302 . 107.6 no
C26 . C31 . H312 . 111.4 no
C26 . C31 . H311 . 111.2 no
H312 . C31 . H311 . 107.4 no
C26 . C31 . H313 . 110.9 no
H312 . C31 . H313 . 107.8 no
H311 . C31 . H313 . 107.9 no
C27 . C32 . H322 . 108.8 no
C27 . C32 . H321 . 108.8 no
H322 . C32 . H321 . 107.4 no
C27 . C32 . H323 . 113.9 no
H322 . C32 . H323 . 107.9 no
H321 . C32 . H323 . 109.8 no
C27 . C33 . H331 . 108.7 no
C27 . C33 . H333 . 112.5 no
H331 . C33 . H333 . 109.4 no
C27 . C33 . H332 . 111.3 no
H331 . C33 . H332 . 109.5 no
H333 . C33 . H332 . 105.4 no
C35 . C34 . F4 . 110.96(10) yes
C35 . C34 . F5 . 113.01(9) yes
F4 . C34 . F5 . 105.87(10) yes
C35 . C34 . F6 . 112.06(10) yes
F4 . C34 . F6 . 106.27(11) yes
F5 . C34 . F6 . 108.27(11) yes
C34 . C35 . C36 . 118.27(9) yes
C34 . C35 . O7 . 115.36(9) yes
C36 . C35 . O7 . 126.37(9) yes
C35 . C36 . C37 . 121.48(9) yes
C35 . C36 . C40 . 132.68(9) yes
C37 . C36 . C40 . 105.71(9) yes
C36 . C37 . C38 . 106.41(8) yes
C36 . C37 . O8 . 128.64(10) yes
C38 . C37 . O8 . 124.89(9) yes
C37 . C38 . C39 . 100.56(8) yes
C37 . C38 . C42 . 102.57(9) yes
C39 . C38 . C42 . 101.67(8) yes
C37 . C38 . C43 . 115.08(9) yes
C39 . C38 . C43 . 117.82(9) yes
C42 . C38 . C43 . 116.62(9) yes
C38 . C39 . C40 . 93.81(8) yes
C38 . C39 . C44 . 113.42(9) yes
C40 . C39 . C44 . 113.99(10) yes
C38 . C39 . C45 . 112.60(9) yes
C40 . C39 . C45 . 114.08(10) yes
C44 . C39 . C45 . 108.50(9) yes
C39 . C40 . C36 . 101.00(8) yes
C39 . C40 . C41 . 102.36(9) yes
C36 . C40 . C41 . 105.51(9) yes
C39 . C40 . H401 . 114.7 no
C36 . C40 . H401 . 115.3 no
C41 . C40 . H401 . 116.1 no
C40 . C41 . C42 . 102.58(9) yes
C40 . C41 . H412 . 113.3 no
C42 . C41 . H412 . 111.7 no
C40 . C41 . H411 . 111.0 no
C42 . C41 . H411 . 110.8 no
H412 . C41 . H411 . 107.5 no
C41 . C42 . C38 . 104.04(9) yes
C41 . C42 . H421 . 111.9 no
C38 . C42 . H421 . 109.9 no
C41 . C42 . H422 . 111.4 no
C38 . C42 . H422 . 110.8 no
H421 . C42 . H422 . 108.8 no
C38 . C43 . H432 . 112.8 no
C38 . C43 . H431 . 110.0 no
H432 . C43 . H431 . 108.0 no
C38 . C43 . H433 . 109.4 no
H432 . C43 . H433 . 108.9 no
H431 . C43 . H433 . 107.6 no
C39 . C44 . H442 . 107.3 no
C39 . C44 . H441 . 109.3 no
H442 . C44 . H441 . 108.2 no
C39 . C44 . H443 . 111.3 no
H442 . C44 . H443 . 110.0 no
H441 . C44 . H443 . 110.6 no
C39 . C45 . H451 . 109.9 no
C39 . C45 . H453 . 112.0 no
H451 . C45 . H453 . 107.3 no
C39 . C45 . H452 . 112.5 no
H451 . C45 . H452 . 106.9 no
H453 . C45 . H452 . 108.0 no
O9 . C46 . H461 . 110.8 no
O9 . C46 . H463 . 110.0 no
H461 . C46 . H463 . 110.0 no
O9 . C46 . H462 . 111.5 no
H461 . C46 . H462 . 108.3 no
H463 . C46 . H462 . 106.2 no
C9 . N1 . Zn1 . 118.46(7) yes
C9 . N1 . C8 . 116.28(9) yes
Zn1 . N1 . C8 . 125.04(8) yes
C11 . N2 . Zn1 . 117.98(7) yes
C11 . N2 . C12 . 116.08(9) yes
Zn1 . N2 . C12 . 125.87(7) yes
Dy1 . O1 . C1 . 125.10(7) yes
Dy1 . O1 . C2 . 118.04(6) yes
C1 . O1 . C2 . 116.81(9) yes
Dy1 . O2 . C7 . 121.97(6) yes
Dy1 . O2 . Zn1 . 104.99(3) yes
C7 . O2 . Zn1 . 125.65(7) yes
Dy1 . O3 . C14 . 120.07(6) yes
Dy1 . O3 . Zn1 . 103.99(3) yes
C14 . O3 . Zn1 . 123.78(6) yes
Dy1 . O4 . C19 . 124.85(7) yes
Dy1 . O4 . C18 . 116.90(6) yes
C19 . O4 . C18 . 116.77(9) yes
C23 . O5 . Dy1 . 134.19(7) yes
Dy1 . O6 . C25 . 132.14(7) yes
C35 . O7 . Dy1 . 136.49(7) yes
Dy1 . O8 . C37 . 132.11(7) yes
C46 . O9 . Dy1 . 132.60(7) yes
C46 . O9 . H9 . 106.6 no
Dy1 . O9 . H9 . 115.6 no


####################################################################### 
# 
# 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_JPS1319b
_database_code_depnum_ccdc_archive 'CCDC 2018680'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.04298(12)
_cell_length_b                   18.90198(19)
_cell_length_c                   19.38705(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4779.65(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Eu -8.9294 11.1857 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227
123.1740 2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C46 H56 Cl1 Eu1 F6 N2 O9 Zn1 
# Dc =      1.59 Fooo =   2328.00 Mu =    111.11 M =   1147.74
# Found Formula = C46 H56 Cl1 Eu1 F6 N2 O9 Zn1 
# Dc =      1.59 FOOO =   2328.00 Mu =    111.11 M =   1147.74

_chemical_formula_sum            'C46 H56 Cl1 Eu1 F6 N2 O9 Zn1'
_chemical_formula_moiety         'C46 H56 Cl1 Eu1 F6 N2 O9 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         1147.74


_cell_measurement_reflns_used    22164
_cell_measurement_theta_min      3
_cell_measurement_theta_max      71
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    11.111

# Sheldrick geometric approximatio 0.11 0.19 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.19
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            37407
_reflns_number_total             9170
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 9170 
# Number of reflections with Friedels Law is 5080 
# Theoretical number of reflections is about 4604 


_diffrn_reflns_theta_min         3.265
_diffrn_reflns_theta_max         70.841
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        70.841
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.99
_refine_diff_density_max         3.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_reflns_threshold_expression I>3.0\s(I)
_reflns_number_gt                8868
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_gt          0.0228
_refine_ls_number_restraints     0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8868
_refine_ls_R_factor_ref          0.0192
_refine_ls_R_factor_all          0.0192
_refine_ls_wR_factor_ref         0.0228
_refine_ls_goodness_of_fit_ref   1.0942
_refine_ls_shift/su_max          0.0025410
_refine_ls_shift/su_mean         0.0000687

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9131
_oxford_refine_ls_R_factor_all   0.0203
_oxford_refine_ls_wR_factor_all  0.0230

# The values computed with a 2 sigma cutoff - a la SHELX 
_oxford_reflns_threshold_expression I>2.0\s(I)
_oxford_reflns_number_gt         8968
_oxford_refine_ls_R_factor_gt    0.0196
_oxford_refine_ls_wR_factor_gt   0.0229


_refine_ls_abs_structure_Flack   -0.0135(8)
_refine_ls_abs_structure_details 'Flack (1983), 4090 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 18.5 -15.6 15.2 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Eu1 Eu 0.941292(7) 0.487577(5) 0.487723(5) 0.0126 1.0000 Uani . . . . . .
Zn1 Zn 0.879777(16) 0.672697(11) 0.489457(12) 0.0144 1.0000 Uani . . . . . .
C1 C 1.17682(16) 0.44084(12) 0.40468(11) 0.0280 1.0000 Uani . . . . . .
C2 C 1.13505(14) 0.56384(11) 0.39266(9) 0.0209 1.0000 Uani . . . . . .
C3 C 1.21613(16) 0.57423(13) 0.34741(11) 0.0296 1.0000 Uani . . . . . .
C4 C 1.23663(16) 0.64138(14) 0.32165(11) 0.0327 1.0000 Uani . . . . . .
C5 C 1.17443(15) 0.69675(13) 0.34052(10) 0.0281 1.0000 Uani . . . . . .
C6 C 1.09107(14) 0.68684(11) 0.38607(9) 0.0207 1.0000 Uani . . . . . .
C7 C 1.07164(13) 0.61986(10) 0.41505(9) 0.0178 1.0000 Uani . . . . . .
C8 C 1.03564(15) 0.75060(11) 0.40357(10) 0.0218 1.0000 Uani . . . . . .
C9 C 0.91731(16) 0.82850(10) 0.45240(10) 0.0250 1.0000 Uani . . . . . .
C10 C 0.80568(17) 0.84064(10) 0.43216(9) 0.0240 1.0000 Uani . . . . . .
C11 C 0.73386(15) 0.79799(10) 0.47828(10) 0.0222 1.0000 Uani . . . . . .
C12 C 0.66074(14) 0.69109(10) 0.44488(9) 0.0197 1.0000 Uani . . . . . .
C13 C 0.64726(13) 0.61578(10) 0.43222(9) 0.0191 1.0000 Uani . . . . . .
C14 C 0.71675(13) 0.56345(10) 0.45497(9) 0.0169 1.0000 Uani . . . . . .
C15 C 0.55661(15) 0.59722(11) 0.39659(10) 0.0247 1.0000 Uani . . . . . .
C16 C 0.53412(15) 0.52789(12) 0.38243(12) 0.0296 1.0000 Uani . . . . . .
C17 C 0.60189(16) 0.47504(11) 0.40426(12) 0.0285 1.0000 Uani . . . . . .
C18 C 0.69024(14) 0.49251(10) 0.43940(10) 0.0206 1.0000 Uani . . . . . .
C19 C 0.73432(17) 0.36999(11) 0.45232(12) 0.0292 1.0000 Uani . . . . . .
C20 C 0.78777(19) 0.82301(12) 0.35571(10) 0.0298 1.0000 Uani . . . . . .
C21 C 0.7817(2) 0.91919(12) 0.44615(12) 0.0352 1.0000 Uani . . . . . .
C22 C 0.96541(17) 0.29674(11) 0.33183(11) 0.0282 1.0000 Uani . . . . . .
C23 C 0.94586(15) 0.37436(10) 0.35332(10) 0.0226 1.0000 Uani . . . . . .
C24 C 0.91873(16) 0.42119(11) 0.30272(11) 0.0267 1.0000 Uani . . . . . .
C25 C 0.89645(14) 0.49387(10) 0.31702(10) 0.0210 1.0000 Uani . . . . . .
C26 C 0.86785(16) 0.52947(11) 0.24947(10) 0.0268 1.0000 Uani . . . . . .
C27 C 0.93806(19) 0.48716(12) 0.19875(10) 0.0344 1.0000 Uani . . . . . .
C28 C 0.9004(2) 0.41439(13) 0.22510(12) 0.0366 1.0000 Uani . . . . . .
C29 C 0.7828(2) 0.41899(14) 0.21459(14) 0.0435 1.0000 Uani . . . . . .
C30 C 0.76018(18) 0.49790(13) 0.23312(12) 0.0348 1.0000 Uani . . . . . .
C31 C 0.8760(2) 0.60903(12) 0.25233(11) 0.0336 1.0000 Uani . . . . . .
C32 C 0.9138(2) 0.50265(15) 0.12235(12) 0.0463 1.0000 Uani . . . . . .
C33 C 1.05160(19) 0.50161(15) 0.21080(12) 0.0413 1.0000 Uani . . . . . .
C34 C 1.21406(15) 0.36224(11) 0.59210(10) 0.0234 1.0000 Uani . . . . . .
C35 C 1.10052(14) 0.38046(10) 0.58060(9) 0.0186 1.0000 Uani . . . . . .
C36 C 1.02832(14) 0.33704(10) 0.60939(9) 0.0193 1.0000 Uani . . . . . .
C37 C 0.92063(13) 0.35015(10) 0.60092(9) 0.0172 1.0000 Uani . . . . . .
C38 C 0.86493(14) 0.29322(10) 0.64202(9) 0.0191 1.0000 Uani . . . . . .
C39 C 0.94052(15) 0.22967(10) 0.63290(10) 0.0221 1.0000 Uani . . . . . .
C40 C 1.03560(14) 0.27353(11) 0.65689(10) 0.0215 1.0000 Uani . . . . . .
C41 C 1.00165(15) 0.30028(12) 0.72879(10) 0.0256 1.0000 Uani . . . . . .
C42 C 0.88555(15) 0.31559(11) 0.71857(10) 0.0228 1.0000 Uani . . . . . .
C43 C 0.75374(15) 0.28157(11) 0.62191(11) 0.0242 1.0000 Uani . . . . . .
C44 C 0.94672(17) 0.20380(11) 0.55817(10) 0.0258 1.0000 Uani . . . . . .
C45 C 0.91589(17) 0.16655(11) 0.67999(12) 0.0298 1.0000 Uani . . . . . .
C46 C 0.99857(17) 0.52485(12) 0.66548(10) 0.0271 1.0000 Uani . . . . . .
N1 N 0.95473(12) 0.75632(8) 0.44043(8) 0.0200 1.0000 Uani . . . . . .
N2 N 0.74107(12) 0.72122(8) 0.46863(8) 0.0180 1.0000 Uani . . . . . .
O1 O 1.10981(10) 0.49893(7) 0.42012(7) 0.0223 1.0000 Uani . . . . . .
O2 O 1.00166(9) 0.60699(7) 0.46315(6) 0.0154 1.0000 Uani . . . . . .
O3 O 0.80279(9) 0.57563(6) 0.48922(7) 0.0153 1.0000 Uani . . . . . .
O4 O 0.76073(10) 0.44330(7) 0.46167(8) 0.0231 1.0000 Uani . . . . . .
O5 O 0.95795(10) 0.38669(7) 0.41759(7) 0.0209 1.0000 Uani . . . . . .
O6 O 0.89731(10) 0.52478(7) 0.37337(7) 0.0194 1.0000 Uani . . . . . .
O7 O 1.08464(9) 0.43512(7) 0.54369(7) 0.0190 1.0000 Uani . . . . . .
O8 O 0.87760(10) 0.39908(7) 0.56926(6) 0.0178 1.0000 Uani . . . . . .
O90 O 0.94920(13) 0.54420(7) 0.60229(7) 0.0276 1.0000 Uani . . . . . .
Cl1 Cl 0.91224(3) 0.70221(2) 0.60287(2) 0.0208 1.0000 Uani . . . . . .
F1 F 0.88115(14) 0.26743(8) 0.30522(9) 0.0500 1.0000 Uani . . . . . .
F2 F 1.03905(13) 0.29144(7) 0.28404(7) 0.0451 1.0000 Uani . . . . . .
F3 F 0.99448(14) 0.25654(7) 0.38411(7) 0.0431 1.0000 Uani . . . . . .
F4 F 1.23796(10) 0.35875(10) 0.65850(7) 0.0484 1.0000 Uani . . . . . .
F5 F 1.27727(9) 0.40735(7) 0.56215(8) 0.0347 1.0000 Uani . . . . . .
F6 F 1.23693(10) 0.29790(7) 0.56528(8) 0.0370 1.0000 Uani . . . . . .
H11 H 1.1479 0.3998 0.4273 0.0423 1.0000 Uiso R . . . . .
H13 H 1.2450 0.4507 0.4216 0.0422 1.0000 Uiso R . . . . .
H12 H 1.1781 0.4325 0.3544 0.0433 1.0000 Uiso R . . . . .
H31 H 1.2585 0.5372 0.3343 0.0352 1.0000 Uiso R . . . . .
H41 H 1.2936 0.6479 0.2921 0.0392 1.0000 Uiso R . . . . .
H51 H 1.1883 0.7428 0.3228 0.0348 1.0000 Uiso R . . . . .
H81 H 1.0643 0.7927 0.3854 0.0274 1.0000 Uiso R . . . . .
H111 H 0.7551 0.8065 0.5263 0.0281 1.0000 Uiso R . . . . .
H112 H 0.6619 0.8121 0.4714 0.0269 1.0000 Uiso R . . . . .
H121 H 0.6037 0.7201 0.4350 0.0240 1.0000 Uiso R . . . . .
H151 H 0.5117 0.6340 0.3834 0.0299 1.0000 Uiso R . . . . .
H161 H 0.4739 0.5165 0.3575 0.0345 1.0000 Uiso R . . . . .
H171 H 0.5850 0.4267 0.3959 0.0330 1.0000 Uiso R . . . . .
H192 H 0.7894 0.3420 0.4710 0.0440 1.0000 Uiso R . . . . .
H191 H 0.6718 0.3600 0.4783 0.0454 1.0000 Uiso R . . . . .
H193 H 0.7229 0.3596 0.4036 0.0461 1.0000 Uiso R . . . . .
H202 H 0.7167 0.8316 0.3439 0.0462 1.0000 Uiso R . . . . .
H201 H 0.8320 0.8524 0.3284 0.0459 1.0000 Uiso R . . . . .
H203 H 0.8047 0.7738 0.3473 0.0457 1.0000 Uiso R . . . . .
H212 H 0.7103 0.9301 0.4356 0.0523 1.0000 Uiso R . . . . .
H213 H 0.7942 0.9297 0.4948 0.0520 1.0000 Uiso R . . . . .
H211 H 0.8281 0.9476 0.4183 0.0513 1.0000 Uiso R . . . . .
H281 H 0.9344 0.3743 0.2029 0.0440 1.0000 Uiso R . . . . .
H292 H 0.7446 0.3868 0.2452 0.0519 1.0000 Uiso R . . . . .
H291 H 0.7647 0.4099 0.1667 0.0524 1.0000 Uiso R . . . . .
H301 H 0.7133 0.5018 0.2738 0.0419 1.0000 Uiso R . . . . .
H302 H 0.7281 0.5231 0.1944 0.0421 1.0000 Uiso R . . . . .
H312 H 0.8606 0.6268 0.2072 0.0519 1.0000 Uiso R . . . . .
H311 H 0.9454 0.6213 0.2656 0.0523 1.0000 Uiso R . . . . .
H313 H 0.8274 0.6263 0.2851 0.0522 1.0000 Uiso R . . . . .
H322 H 0.9550 0.4710 0.0944 0.0762 1.0000 Uiso R . . . . .
H321 H 0.9293 0.5519 0.1122 0.0762 1.0000 Uiso R . . . . .
H323 H 0.8414 0.4944 0.1146 0.0758 1.0000 Uiso R . . . . .
H332 H 1.0913 0.4667 0.1859 0.0641 1.0000 Uiso R . . . . .
H333 H 1.0665 0.5491 0.1934 0.0642 1.0000 Uiso R . . . . .
H331 H 1.0674 0.4988 0.2599 0.0637 1.0000 Uiso R . . . . .
H401 H 1.1033 0.2482 0.6552 0.0252 1.0000 Uiso R . . . . .
H412 H 1.0390 0.3435 0.7417 0.0321 1.0000 Uiso R . . . . .
H411 H 1.0134 0.2648 0.7638 0.0321 1.0000 Uiso R . . . . .
H421 H 0.8699 0.3667 0.7242 0.0271 1.0000 Uiso R . . . . .
H422 H 0.8428 0.2855 0.7489 0.0269 1.0000 Uiso R . . . . .
H432 H 0.7187 0.2541 0.6573 0.0373 1.0000 Uiso R . . . . .
H431 H 0.7193 0.3271 0.6173 0.0366 1.0000 Uiso R . . . . .
H433 H 0.7511 0.2592 0.5773 0.0367 1.0000 Uiso R . . . . .
H442 H 1.0032 0.1711 0.5536 0.0401 1.0000 Uiso R . . . . .
H441 H 0.9595 0.2436 0.5270 0.0400 1.0000 Uiso R . . . . .
H443 H 0.8816 0.1818 0.5464 0.0396 1.0000 Uiso R . . . . .
H452 H 0.9721 0.1328 0.6752 0.0447 1.0000 Uiso R . . . . .
H453 H 0.9098 0.1809 0.7281 0.0455 1.0000 Uiso R . . . . .
H451 H 0.8539 0.1438 0.6650 0.0458 1.0000 Uiso R . . . . .
H463 H 0.9703 0.5530 0.7032 0.0408 1.0000 Uiso R . . . . .
H462 H 1.0710 0.5340 0.6620 0.0417 1.0000 Uiso R . . . . .
H461 H 0.9896 0.4746 0.6733 0.0417 1.0000 Uiso R . . . . .
H92 H 0.9237 0.8371 0.5021 0.0303 1.0000 Uiso R . . . . .
H91 H 0.9619 0.8619 0.4273 0.0300 1.0000 Uiso R . . . . .
H901 H 0.9376 0.5884 0.6026 0.0420 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 . O1 . 2.5681(13) yes
Eu1 . O2 . 2.4376(12) yes
Eu1 . O3 . 2.4565(11) yes
Eu1 . O4 . 2.5499(13) yes
Eu1 . O5 . 2.3520(13) yes
Eu1 . O6 . 2.3955(13) yes
Eu1 . O7 . 2.3783(12) yes
Eu1 . O8 . 2.4469(13) yes
Eu1 . O90 . 2.4677(14) yes
Zn1 . N1 . 2.0875(16) yes
Zn1 . N2 . 2.0682(15) yes
Zn1 . O2 . 2.0807(12) yes
Zn1 . O3 . 2.0916(12) yes
Zn1 . Cl1 . 2.3077(5) yes
C1 . O1 . 1.435(2) yes
C1 . H11 . 0.967 no
C1 . H13 . 0.966 no
C1 . H12 . 0.987 no
C2 . C3 . 1.388(3) yes
C2 . C7 . 1.412(3) yes
C2 . O1 . 1.377(3) yes
C3 . C4 . 1.390(4) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.374(3) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.413(3) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.408(3) yes
C6 . C8 . 1.446(3) yes
C7 . O2 . 1.327(2) yes
C8 . N1 . 1.279(3) yes
C8 . H81 . 0.947 no
C9 . C10 . 1.525(3) yes
C9 . N1 . 1.467(2) yes
C9 . H92 . 0.980 no
C9 . H91 . 0.987 no
C10 . C11 . 1.526(3) yes
C10 . C20 . 1.537(3) yes
C10 . C21 . 1.541(3) yes
C11 . N2 . 1.466(2) yes
C11 . H111 . 0.984 no
C11 . H112 . 0.984 no
C12 . C13 . 1.455(3) yes
C12 . N2 . 1.278(3) yes
C12 . H121 . 0.944 no
C13 . C14 . 1.412(3) yes
C13 . C15 . 1.414(3) yes
C14 . C18 . 1.417(3) yes
C14 . O3 . 1.324(2) yes
C15 . C16 . 1.371(3) yes
C15 . H151 . 0.944 no
C16 . C17 . 1.399(3) yes
C16 . H161 . 0.946 no
C17 . C18 . 1.379(3) yes
C17 . H171 . 0.953 no
C18 . O4 . 1.377(2) yes
C19 . O4 . 1.439(2) yes
C19 . H192 . 0.962 no
C19 . H191 . 0.976 no
C19 . H193 . 0.976 no
C20 . H202 . 0.969 no
C20 . H201 . 0.960 no
C20 . H203 . 0.969 no
C21 . H212 . 0.976 no
C21 . H213 . 0.977 no
C21 . H211 . 0.973 no
C22 . C23 . 1.546(3) yes
C22 . F1 . 1.334(3) yes
C22 . F2 . 1.338(3) yes
C22 . F3 . 1.322(3) yes
C23 . C24 . 1.368(3) yes
C23 . O5 . 1.277(2) yes
C24 . C25 . 1.431(3) yes
C24 . C28 . 1.529(3) yes
C25 . C26 . 1.519(3) yes
C25 . O6 . 1.239(2) yes
C26 . C27 . 1.564(3) yes
C26 . C30 . 1.558(3) yes
C26 . C31 . 1.509(3) yes
C27 . C28 . 1.547(4) yes
C27 . C32 . 1.543(3) yes
C27 . C33 . 1.524(4) yes
C28 . C29 . 1.549(4) yes
C28 . H281 . 0.978 no
C29 . C30 . 1.562(3) yes
C29 . H292 . 0.985 no
C29 . H291 . 0.973 no
C30 . H301 . 1.001 no
C30 . H302 . 0.983 no
C31 . H312 . 0.958 no
C31 . H311 . 0.970 no
C31 . H313 . 0.955 no
C32 . H322 . 0.970 no
C32 . H321 . 0.973 no
C32 . H323 . 0.969 no
C33 . H332 . 0.968 no
C33 . H333 . 0.979 no
C33 . H331 . 0.976 no
C34 . C35 . 1.537(3) yes
C34 . F4 . 1.326(2) yes
C34 . F5 . 1.321(2) yes
C34 . F6 . 1.356(3) yes
C35 . C36 . 1.368(3) yes
C35 . O7 . 1.274(2) yes
C36 . C37 . 1.436(2) yes
C36 . C40 . 1.516(3) yes
C37 . C38 . 1.523(3) yes
C37 . O8 . 1.244(2) yes
C38 . C39 . 1.564(2) yes
C38 . C42 . 1.566(3) yes
C38 . C43 . 1.518(3) yes
C39 . C40 . 1.563(3) yes
C39 . C44 . 1.531(3) yes
C39 . C45 . 1.536(3) yes
C40 . C41 . 1.548(3) yes
C40 . H401 . 1.005 no
C41 . C42 . 1.554(3) yes
C41 . H412 . 0.984 no
C41 . H411 . 0.966 no
C42 . H421 . 0.994 no
C42 . H422 . 0.989 no
C43 . H432 . 0.974 no
C43 . H431 . 0.975 no
C43 . H433 . 0.962 no
C44 . H442 . 0.965 no
C44 . H441 . 0.979 no
C44 . H443 . 0.973 no
C45 . H452 . 0.977 no
C45 . H453 . 0.974 no
C45 . H451 . 0.961 no
C46 . O90 . 1.432(2) yes
C46 . H463 . 0.977 no
C46 . H462 . 0.963 no
C46 . H461 . 0.970 no
O90 . H901 . 0.850 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Eu1 . O2 . 63.03(4) yes
O1 . Eu1 . O3 . 125.37(4) yes
O2 . Eu1 . O3 . 67.20(4) yes
O1 . Eu1 . O4 . 135.80(5) yes
O2 . Eu1 . O4 . 124.30(4) yes
O3 . Eu1 . O4 . 62.97(4) yes
O1 . Eu1 . O5 . 72.16(5) yes
O2 . Eu1 . O5 . 127.44(4) yes
O3 . Eu1 . O5 . 128.61(4) yes
O4 . Eu1 . O5 . 72.83(5) yes
O1 . Eu1 . O6 . 73.03(4) yes
O2 . Eu1 . O6 . 67.96(4) yes
O3 . Eu1 . O6 . 68.65(4) yes
O4 . Eu1 . O6 . 72.05(5) yes
O5 . Eu1 . O6 . 74.04(4) yes
O1 . Eu1 . O7 . 66.10(4) yes
O2 . Eu1 . O7 . 102.79(4) yes
O3 . Eu1 . O7 . 148.78(4) yes
O4 . Eu1 . O7 . 132.81(4) yes
O5 . Eu1 . O7 . 81.55(4) yes
O1 . Eu1 . O8 . 132.64(4) yes
O2 . Eu1 . O8 . 150.34(4) yes
O3 . Eu1 . O8 . 101.88(4) yes
O4 . Eu1 . O8 . 65.80(4) yes
O5 . Eu1 . O8 . 81.41(5) yes
O1 . Eu1 . O90 . 112.79(5) yes
O2 . Eu1 . O90 . 76.16(4) yes
O3 . Eu1 . O90 . 74.11(5) yes
O4 . Eu1 . O90 . 111.05(5) yes
O5 . Eu1 . O90 . 150.24(4) yes
O6 . Eu1 . O7 . 137.13(4) yes
O6 . Eu1 . O8 . 135.83(4) yes
O7 . Eu1 . O8 . 71.77(4) yes
O6 . Eu1 . O90 . 135.70(4) yes
O7 . Eu1 . O90 . 74.77(5) yes
O8 . Eu1 . O90 . 74.29(5) yes
N1 . Zn1 . N2 . 89.14(6) yes
N1 . Zn1 . O2 . 89.00(6) yes
N2 . Zn1 . O2 . 152.27(5) yes
N1 . Zn1 . O3 . 152.63(6) yes
N2 . Zn1 . O3 . 88.20(5) yes
O2 . Zn1 . O3 . 80.95(5) yes
N1 . Zn1 . Cl1 . 99.49(4) yes
N2 . Zn1 . Cl1 . 103.85(4) yes
O2 . Zn1 . Cl1 . 103.75(4) yes
O3 . Zn1 . Cl1 . 107.59(4) yes
O1 . C1 . H11 . 106.3 no
O1 . C1 . H13 . 110.0 no
H11 . C1 . H13 . 111.1 no
O1 . C1 . H12 . 109.7 no
H11 . C1 . H12 . 109.1 no
H13 . C1 . H12 . 110.5 no
C3 . C2 . C7 . 122.3(2) yes
C3 . C2 . O1 . 123.53(19) yes
C7 . C2 . O1 . 114.16(15) yes
C2 . C3 . C4 . 120.2(2) yes
C2 . C3 . H31 . 121.3 no
C4 . C3 . H31 . 118.5 no
C3 . C4 . C5 . 119.11(18) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 121.7 no
C4 . C5 . C6 . 121.3(2) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 120.46(19) yes
C5 . C6 . C8 . 114.90(18) yes
C7 . C6 . C8 . 124.46(16) yes
C2 . C7 . C6 . 116.50(16) yes
C2 . C7 . O2 . 118.77(17) yes
C6 . C7 . O2 . 124.67(17) yes
C6 . C8 . N1 . 127.89(17) yes
C6 . C8 . H81 . 114.6 no
N1 . C8 . H81 . 117.5 no
C10 . C9 . N1 . 114.62(16) yes
C10 . C9 . H92 . 108.0 no
N1 . C9 . H92 . 106.3 no
C10 . C9 . H91 . 109.8 no
N1 . C9 . H91 . 108.7 no
H92 . C9 . H91 . 109.2 no
C9 . C10 . C11 . 110.85(16) yes
C9 . C10 . C20 . 111.14(17) yes
C11 . C10 . C20 . 110.94(18) yes
C9 . C10 . C21 . 107.05(18) yes
C11 . C10 . C21 . 106.34(16) yes
C20 . C10 . C21 . 110.35(17) yes
C10 . C11 . N2 . 114.13(15) yes
C10 . C11 . H111 . 107.1 no
N2 . C11 . H111 . 105.3 no
C10 . C11 . H112 . 111.3 no
N2 . C11 . H112 . 108.1 no
H111 . C11 . H112 . 110.6 no
C13 . C12 . N2 . 126.55(17) yes
C13 . C12 . H121 . 116.0 no
N2 . C12 . H121 . 117.4 no
C12 . C13 . C14 . 123.71(17) yes
C12 . C13 . C15 . 115.23(17) yes
C14 . C13 . C15 . 121.04(18) yes
C13 . C14 . C18 . 116.07(16) yes
C13 . C14 . O3 . 125.37(17) yes
C18 . C14 . O3 . 118.55(16) yes
C13 . C15 . C16 . 120.95(18) yes
C13 . C15 . H151 . 117.9 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.12(18) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 121.0 no
C16 . C17 . C18 . 120.43(19) yes
C16 . C17 . H171 . 119.1 no
C18 . C17 . H171 . 120.4 no
C14 . C18 . C17 . 122.39(18) yes
C14 . C18 . O4 . 114.16(15) yes
C17 . C18 . O4 . 123.45(18) yes
O4 . C19 . H192 . 107.6 no
O4 . C19 . H191 . 108.7 no
H192 . C19 . H191 . 108.9 no
O4 . C19 . H193 . 110.6 no
H192 . C19 . H193 . 111.5 no
H191 . C19 . H193 . 109.4 no
C10 . C20 . H202 . 109.7 no
C10 . C20 . H201 . 108.4 no
H202 . C20 . H201 . 110.4 no
C10 . C20 . H203 . 109.6 no
H202 . C20 . H203 . 109.8 no
H201 . C20 . H203 . 108.9 no
C10 . C21 . H212 . 111.1 no
C10 . C21 . H213 . 109.4 no
H212 . C21 . H213 . 108.6 no
C10 . C21 . H211 . 107.9 no
H212 . C21 . H211 . 111.1 no
H213 . C21 . H211 . 108.7 no
C23 . C22 . F1 . 111.24(17) yes
C23 . C22 . F2 . 112.08(18) yes
F1 . C22 . F2 . 107.00(17) yes
C23 . C22 . F3 . 112.71(16) yes
F1 . C22 . F3 . 107.09(19) yes
F2 . C22 . F3 . 106.37(18) yes
C22 . C23 . C24 . 117.61(17) yes
C22 . C23 . O5 . 114.56(17) yes
C24 . C23 . O5 . 127.83(17) yes
C23 . C24 . C25 . 122.33(18) yes
C23 . C24 . C28 . 133.78(18) yes
C25 . C24 . C28 . 103.85(17) yes
C24 . C25 . C26 . 107.94(16) yes
C24 . C25 . O6 . 128.42(18) yes
C26 . C25 . O6 . 123.62(17) yes
C25 . C26 . C27 . 99.89(15) yes
C25 . C26 . C30 . 103.12(18) yes
C27 . C26 . C30 . 101.78(17) yes
C25 . C26 . C31 . 113.11(16) yes
C27 . C26 . C31 . 119.5(2) yes
C30 . C26 . C31 . 116.91(18) yes
C26 . C27 . C28 . 93.49(18) yes
C26 . C27 . C32 . 112.73(17) yes
C28 . C27 . C32 . 114.9(2) yes
C26 . C27 . C33 . 112.40(18) yes
C28 . C27 . C33 . 114.69(19) yes
C32 . C27 . C33 . 108.2(2) yes
C27 . C28 . C24 . 101.56(17) yes
C27 . C28 . C29 . 102.79(19) yes
C24 . C28 . C29 . 106.2(2) yes
C27 . C28 . H281 . 113.5 no
C24 . C28 . H281 . 115.3 no
C29 . C28 . H281 . 115.8 no
C28 . C29 . C30 . 102.12(19) yes
C28 . C29 . H292 . 112.7 no
C30 . C29 . H292 . 110.8 no
C28 . C29 . H291 . 110.8 no
C30 . C29 . H291 . 110.0 no
H292 . C29 . H291 . 110.1 no
C26 . C30 . C29 . 104.02(18) yes
C26 . C30 . H301 . 111.3 no
C29 . C30 . H301 . 111.5 no
C26 . C30 . H302 . 110.7 no
C29 . C30 . H302 . 111.6 no
H301 . C30 . H302 . 107.8 no
C26 . C31 . H312 . 107.5 no
C26 . C31 . H311 . 108.3 no
H312 . C31 . H311 . 110.7 no
C26 . C31 . H313 . 108.5 no
H312 . C31 . H313 . 110.5 no
H311 . C31 . H313 . 111.2 no
C27 . C32 . H322 . 107.8 no
C27 . C32 . H321 . 109.4 no
H322 . C32 . H321 . 111.3 no
C27 . C32 . H323 . 108.6 no
H322 . C32 . H323 . 110.7 no
H321 . C32 . H323 . 109.0 no
C27 . C33 . H332 . 108.7 no
C27 . C33 . H333 . 107.7 no
H332 . C33 . H333 . 110.3 no
C27 . C33 . H331 . 110.2 no
H332 . C33 . H331 . 109.7 no
H333 . C33 . H331 . 110.2 no
C35 . C34 . F4 . 112.23(16) yes
C35 . C34 . F5 . 113.15(16) yes
F4 . C34 . F5 . 108.18(17) yes
C35 . C34 . F6 . 110.95(16) yes
F4 . C34 . F6 . 106.02(17) yes
F5 . C34 . F6 . 105.86(16) yes
C34 . C35 . C36 . 118.01(17) yes
C34 . C35 . O7 . 114.84(16) yes
C36 . C35 . O7 . 127.14(16) yes
C35 . C36 . C37 . 121.55(17) yes
C35 . C36 . C40 . 132.82(16) yes
C37 . C36 . C40 . 105.51(16) yes
C36 . C37 . C38 . 106.55(15) yes
C36 . C37 . O8 . 128.77(17) yes
C38 . C37 . O8 . 124.63(16) yes
C37 . C38 . C39 . 100.53(14) yes
C37 . C38 . C42 . 102.88(15) yes
C39 . C38 . C42 . 101.90(15) yes
C37 . C38 . C43 . 115.07(15) yes
C39 . C38 . C43 . 117.51(16) yes
C42 . C38 . C43 . 116.53(16) yes
C38 . C39 . C40 . 93.39(14) yes
C38 . C39 . C44 . 112.67(16) yes
C40 . C39 . C44 . 114.16(16) yes
C38 . C39 . C45 . 113.42(16) yes
C40 . C39 . C45 . 113.65(17) yes
C44 . C39 . C45 . 108.99(17) yes
C39 . C40 . C36 . 100.93(14) yes
C39 . C40 . C41 . 102.39(15) yes
C36 . C40 . C41 . 105.70(16) yes
C39 . C40 . H401 . 115.7 no
C36 . C40 . H401 . 114.4 no
C41 . C40 . H401 . 115.9 no
C40 . C41 . C42 . 102.98(15) yes
C40 . C41 . H412 . 111.0 no
C42 . C41 . H412 . 111.1 no
C40 . C41 . H411 . 111.1 no
C42 . C41 . H411 . 111.9 no
H412 . C41 . H411 . 108.7 no
C41 . C42 . C38 . 103.76(15) yes
C41 . C42 . H421 . 111.6 no
C38 . C42 . H421 . 109.4 no
C41 . C42 . H422 . 111.5 no
C38 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 112.1 no
C38 . C43 . H432 . 110.1 no
C38 . C43 . H431 . 109.6 no
H432 . C43 . H431 . 108.6 no
C38 . C43 . H433 . 109.2 no
H432 . C43 . H433 . 112.5 no
H431 . C43 . H433 . 106.8 no
C39 . C44 . H442 . 109.4 no
C39 . C44 . H441 . 110.3 no
H442 . C44 . H441 . 107.8 no
C39 . C44 . H443 . 108.2 no
H442 . C44 . H443 . 111.8 no
H441 . C44 . H443 . 109.4 no
C39 . C45 . H452 . 107.1 no
C39 . C45 . H453 . 111.7 no
H452 . C45 . H453 . 109.5 no
C39 . C45 . H451 . 110.1 no
H452 . C45 . H451 . 108.2 no
H453 . C45 . H451 . 110.2 no
O90 . C46 . H463 . 109.4 no
O90 . C46 . H462 . 109.6 no
H463 . C46 . H462 . 109.0 no
O90 . C46 . H461 . 109.3 no
H463 . C46 . H461 . 111.8 no
H462 . C46 . H461 . 107.8 no
C9 . N1 . Zn1 . 118.44(12) yes
C9 . N1 . C8 . 116.19(16) yes
Zn1 . N1 . C8 . 125.22(14) yes
C11 . N2 . Zn1 . 118.04(12) yes
C11 . N2 . C12 . 115.74(16) yes
Zn1 . N2 . C12 . 126.14(13) yes
C1 . O1 . C2 . 117.10(15) yes
C1 . O1 . Eu1 . 124.32(12) yes
C2 . O1 . Eu1 . 118.44(11) yes
C7 . O2 . Zn1 . 126.03(12) yes
C7 . O2 . Eu1 . 121.94(11) yes
Zn1 . O2 . Eu1 . 104.95(5) yes
C14 . O3 . Zn1 . 124.09(11) yes
C14 . O3 . Eu1 . 119.97(11) yes
Zn1 . O3 . Eu1 . 103.96(5) yes
C19 . O4 . C18 . 116.81(15) yes
C19 . O4 . Eu1 . 124.19(12) yes
C18 . O4 . Eu1 . 117.20(11) yes
C23 . O5 . Eu1 . 134.46(12) yes
C25 . O6 . Eu1 . 132.83(12) yes
C35 . O7 . Eu1 . 136.25(11) yes
C37 . O8 . Eu1 . 132.37(11) yes
C46 . O90 . Eu1 . 132.72(12) yes
C46 . O90 . H901 . 109.0 no
Eu1 . O90 . H901 . 115.1 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 08/04/13 at 16:59:56
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  13,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 213,X'S) H   ( 211,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 333,X'S) H   ( 331,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 453,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 463,X'S) H   ( 462,X'S) H   ( 461,X'S) 
RIDE O   (  90,X'S) H   ( 901,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 08/04/13 at 16:59:56
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_Lambda-Dy-S1304
_database_code_depnum_ccdc_archive 'CCDC 2007105'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.0607(9)
_cell_length_b                   18.8726(11)
_cell_length_c                   19.3077(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4759.1(5)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C46 H56 Cl1 Dy1 F6 N2 O9 Zn1'
_chemical_formula_moiety         'C46 H56 Cl1 Dy1 F6 N2 O9 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         1158.28


_cell_measurement_reflns_used    9129
_cell_measurement_theta_min      2
_cell_measurement_theta_max      34
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2340
_exptl_absorpt_coefficient_mu    2.197

# Sheldrick geometric approximatio 0.64 0.64 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.64
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            115603
_reflns_number_total             18888
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 18888 
# Number of reflections with Friedels Law is 10588 
# Theoretical number of reflections is about 11031 


_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         35.697
_diffrn_measured_fraction_theta_max 0.887

_diffrn_reflns_theta_full        28.914
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.91
_refine_diff_density_max         0.97


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_reflns_threshold_expression I>3.0\s(I)
_reflns_number_gt                17290
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_gt          0.0152
_refine_ls_number_restraints     0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         17290
_refine_ls_R_factor_ref          0.0150
_refine_ls_R_factor_all          0.0150
_refine_ls_wR_factor_ref         0.0152
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_shift/su_max          0.0065164
_refine_ls_shift/su_mean         0.0000825


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18850
_oxford_refine_ls_R_factor_all   0.0176
_oxford_refine_ls_wR_factor_all  0.0193

# The values computed with a 2 sigma cutoff - a la SHELX 
_oxford_reflns_threshold_expression I>2.0\s(I)
_oxford_reflns_number_gt         17718
_oxford_refine_ls_R_factor_gt    0.0154
_oxford_refine_ls_wR_factor_gt   0.0155


_refine_ls_abs_structure_Flack   -0.015(2)
_refine_ls_abs_structure_details 'Flack (1983), 8300 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.117 0.943E-01 0.654E-01 0.266E-01 0.472E-02 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.620326(9) 0.328988(6) 0.489356(8) 0.0126 1.0000 Uani . . . . . .
Dy1 Dy 0.558758(4) 0.512913(2) 0.486552(3) 0.0122 1.0000 Uani . . . . . .
C1 C 0.32367(12) 0.56046(8) 0.40325(8) 0.0268 1.0000 Uani . . . . . .
C2 C 0.36604(9) 0.43764(7) 0.39134(6) 0.0189 1.0000 Uani . . . . . .
C3 C 0.28492(11) 0.42686(9) 0.34618(7) 0.0265 1.0000 Uani . . . . . .
C4 C 0.26469(12) 0.35909(10) 0.32061(8) 0.0316 1.0000 Uani . . . . . .
C5 C 0.32654(11) 0.30402(9) 0.33971(7) 0.0266 1.0000 Uani . . . . . .
C6 C 0.40967(10) 0.31421(7) 0.38571(6) 0.0188 1.0000 Uani . . . . . .
C7 C 0.42923(9) 0.38158(6) 0.41447(5) 0.0154 1.0000 Uani . . . . . .
C8 C 0.46525(10) 0.25057(7) 0.40328(6) 0.0203 1.0000 Uani . . . . . .
C9 C 0.58372(11) 0.17291(7) 0.45260(7) 0.0241 1.0000 Uani . . . . . .
C10 C 0.69561(12) 0.16077(6) 0.43224(7) 0.0219 1.0000 Uani . . . . . .
C11 C 0.76676(10) 0.20375(6) 0.47902(7) 0.0206 1.0000 Uani . . . . . .
C12 C 0.83957(10) 0.31122(7) 0.44534(6) 0.0184 1.0000 Uani . . . . . .
C13 C 0.85247(9) 0.38628(7) 0.43272(6) 0.0171 1.0000 Uani . . . . . .
C14 C 0.78231(9) 0.43873(6) 0.45466(6) 0.0147 1.0000 Uani . . . . . .
C15 C 0.94329(11) 0.40520(7) 0.39714(7) 0.0230 1.0000 Uani . . . . . .
C16 C 0.96585(10) 0.47459(8) 0.38254(8) 0.0278 1.0000 Uani . . . . . .
C17 C 0.89733(11) 0.52757(7) 0.40358(8) 0.0264 1.0000 Uani . . . . . .
C18 C 0.80845(9) 0.50966(7) 0.43836(6) 0.0187 1.0000 Uani . . . . . .
C19 C 0.76338(12) 0.63202(7) 0.45111(9) 0.0285 1.0000 Uani . . . . . .
C20 C 0.71398(14) 0.17831(8) 0.35572(7) 0.0287 1.0000 Uani . . . . . .
C21 C 0.71995(16) 0.08266(8) 0.44673(8) 0.0327 1.0000 Uani . . . . . .
C22 C 0.53300(12) 0.70436(7) 0.33339(7) 0.0268 1.0000 Uani . . . . . .
C23 C 0.55300(12) 0.62718(6) 0.35418(6) 0.0206 1.0000 Uani . . . . . .
C24 C 0.58110(11) 0.58040(7) 0.30320(7) 0.0236 1.0000 Uani . . . . . .
C25 C 0.60320(9) 0.50759(7) 0.31734(6) 0.0186 1.0000 Uani . . . . . .
C26 C 0.63240(12) 0.47249(7) 0.24959(7) 0.0242 1.0000 Uani . . . . . .
C27 C 0.56264(14) 0.51445(9) 0.19835(6) 0.0320 1.0000 Uani . . . . . .
C28 C 0.59991(15) 0.58796(8) 0.22570(8) 0.0337 1.0000 Uani . . . . . .
C29 C 0.71760(17) 0.58274(10) 0.21543(10) 0.0426 1.0000 Uani . . . . . .
C30 C 0.74034(14) 0.50395(10) 0.23364(9) 0.0340 1.0000 Uani . . . . . .
C31 C 0.62409(14) 0.39265(8) 0.25202(8) 0.0311 1.0000 Uani . . . . . .
C32 C 0.44951(15) 0.50034(10) 0.21002(7) 0.0398 1.0000 Uani . . . . . .
C33 C 0.58800(17) 0.50011(11) 0.12195(8) 0.0458 1.0000 Uani . . . . . .
C34 C 0.28620(10) 0.63488(8) 0.59072(7) 0.0216 1.0000 Uani . . . . . .
C35 C 0.39972(9) 0.61733(6) 0.57910(6) 0.0160 1.0000 Uani . . . . . .
C36 C 0.47175(9) 0.66107(7) 0.60822(6) 0.0172 1.0000 Uani . . . . . .
C37 C 0.57918(9) 0.64828(6) 0.59968(6) 0.0151 1.0000 Uani . . . . . .
C38 C 0.63476(9) 0.70506(6) 0.64140(6) 0.0173 1.0000 Uani . . . . . .
C39 C 0.55877(11) 0.76830(6) 0.63297(6) 0.0197 1.0000 Uani . . . . . .
C40 C 0.46425(10) 0.72431(7) 0.65625(7) 0.0201 1.0000 Uani . . . . . .
C41 C 0.49760(11) 0.69709(8) 0.72852(7) 0.0241 1.0000 Uani . . . . . .
C42 C 0.61368(11) 0.68196(7) 0.71794(7) 0.0209 1.0000 Uani . . . . . .
C43 C 0.74559(10) 0.71721(7) 0.62164(7) 0.0223 1.0000 Uani . . . . . .
C44 C 0.58327(12) 0.83143(8) 0.68042(8) 0.0282 1.0000 Uani . . . . . .
C45 C 0.55261(12) 0.79503(7) 0.55821(7) 0.0240 1.0000 Uani . . . . . .
C46 C 0.50258(12) 0.47506(7) 0.66361(6) 0.0245 1.0000 Uani . . . . . .
N1 N 0.54626(9) 0.24509(5) 0.44001(5) 0.0184 1.0000 Uani . . . . . .
N2 N 0.75943(8) 0.28057(5) 0.46907(5) 0.0172 1.0000 Uani . . . . . .
O1 O 0.39153(7) 0.50268(5) 0.41829(5) 0.0206 1.0000 Uani . . . . . .
O2 O 0.49861(6) 0.39482(4) 0.46289(4) 0.0139 1.0000 Uani . . . . . .
O3 O 0.69613(6) 0.42656(4) 0.48888(5) 0.0137 1.0000 Uani . . . . . .
O4 O 0.73719(7) 0.55854(5) 0.45995(6) 0.0217 1.0000 Uani . . . . . .
O5 O 0.54124(7) 0.61386(5) 0.41872(5) 0.0202 1.0000 Uani . . . . . .
O6 O 0.60200(7) 0.47596(4) 0.37375(4) 0.0168 1.0000 Uani . . . . . .
O7 O 0.41708(7) 0.56291(5) 0.54193(5) 0.0172 1.0000 Uani . . . . . .
O8 O 0.62228(7) 0.59944(5) 0.56745(5) 0.0165 1.0000 Uani . . . . . .
O9 O 0.55328(10) 0.45681(5) 0.60036(5) 0.0256 1.0000 Uani . . . . . .
F1 F 0.50280(11) 0.74402(5) 0.38620(5) 0.0410 1.0000 Uani . . . . . .
F2 F 0.61795(11) 0.73464(6) 0.30767(7) 0.0484 1.0000 Uani . . . . . .
F3 F 0.46089(10) 0.70979(5) 0.28476(6) 0.0425 1.0000 Uani . . . . . .
F4 F 0.26267(8) 0.69924(5) 0.56411(7) 0.0386 1.0000 Uani . . . . . .
F5 F 0.22364(7) 0.58969(5) 0.55991(6) 0.0329 1.0000 Uani . . . . . .
F6 F 0.26234(8) 0.63759(9) 0.65720(6) 0.0508 1.0000 Uani . . . . . .
Cl1 Cl 0.58752(2) 0.298485(15) 0.603163(14) 0.0197 1.0000 Uani . . . . . .
H11 H 0.3496 0.6020 0.4256 0.0394 1.0000 Uiso R . . . . .
H13 H 0.2571 0.5504 0.4205 0.0393 1.0000 Uiso R . . . . .
H12 H 0.3176 0.5706 0.3528 0.0397 1.0000 Uiso R . . . . .
H31 H 0.2432 0.4640 0.3341 0.0322 1.0000 Uiso R . . . . .
H41 H 0.2080 0.3515 0.2919 0.0384 1.0000 Uiso R . . . . .
H51 H 0.3114 0.2579 0.3227 0.0319 1.0000 Uiso R . . . . .
H81 H 0.4375 0.2078 0.3855 0.0247 1.0000 Uiso R . . . . .
H91 H 0.5771 0.1647 0.5018 0.0292 1.0000 Uiso R . . . . .
H92 H 0.5405 0.1406 0.4273 0.0282 1.0000 Uiso R . . . . .
H111 H 0.8375 0.1879 0.4695 0.0246 1.0000 Uiso R . . . . .
H112 H 0.7491 0.1933 0.5270 0.0245 1.0000 Uiso R . . . . .
H121 H 0.8970 0.2829 0.4351 0.0215 1.0000 Uiso R . . . . .
H151 H 0.9875 0.3695 0.3843 0.0270 1.0000 Uiso R . . . . .
H161 H 1.0255 0.4854 0.3591 0.0329 1.0000 Uiso R . . . . .
H171 H 0.9125 0.5754 0.3956 0.0326 1.0000 Uiso R . . . . .
H192 H 0.7090 0.6607 0.4689 0.0421 1.0000 Uiso R . . . . .
H191 H 0.8250 0.6418 0.4754 0.0416 1.0000 Uiso R . . . . .
H193 H 0.7746 0.6415 0.4027 0.0427 1.0000 Uiso R . . . . .
H202 H 0.7850 0.1698 0.3454 0.0432 1.0000 Uiso R . . . . .
H201 H 0.6987 0.2267 0.3467 0.0421 1.0000 Uiso R . . . . .
H203 H 0.6715 0.1490 0.3270 0.0428 1.0000 Uiso R . . . . .
H211 H 0.7905 0.0721 0.4354 0.0491 1.0000 Uiso R . . . . .
H213 H 0.7066 0.0730 0.4954 0.0477 1.0000 Uiso R . . . . .
H212 H 0.6755 0.0539 0.4193 0.0479 1.0000 Uiso R . . . . .
H281 H 0.5668 0.6275 0.2037 0.0409 1.0000 Uiso R . . . . .
H292 H 0.7547 0.6141 0.2463 0.0494 1.0000 Uiso R . . . . .
H291 H 0.7353 0.5936 0.1687 0.0498 1.0000 Uiso R . . . . .
H301 H 0.7868 0.4998 0.2731 0.0393 1.0000 Uiso R . . . . .
H302 H 0.7715 0.4795 0.1948 0.0401 1.0000 Uiso R . . . . .
H312 H 0.6413 0.3720 0.2092 0.0467 1.0000 Uiso R . . . . .
H311 H 0.6714 0.3748 0.2857 0.0468 1.0000 Uiso R . . . . .
H313 H 0.5564 0.3779 0.2653 0.0465 1.0000 Uiso R . . . . .
H322 H 0.4098 0.5340 0.1852 0.0595 1.0000 Uiso R . . . . .
H321 H 0.4301 0.5041 0.2579 0.0593 1.0000 Uiso R . . . . .
H323 H 0.4312 0.4538 0.1931 0.0603 1.0000 Uiso R . . . . .
H331 H 0.5465 0.5311 0.0936 0.0672 1.0000 Uiso R . . . . .
H333 H 0.6577 0.5094 0.1126 0.0672 1.0000 Uiso R . . . . .
H332 H 0.5744 0.4522 0.1087 0.0677 1.0000 Uiso R . . . . .
H401 H 0.4003 0.7507 0.6547 0.0230 1.0000 Uiso R . . . . .
H412 H 0.4875 0.7330 0.7628 0.0287 1.0000 Uiso R . . . . .
H411 H 0.4608 0.6545 0.7426 0.0286 1.0000 Uiso R . . . . .
H421 H 0.6555 0.7090 0.7500 0.0250 1.0000 Uiso R . . . . .
H422 H 0.6304 0.6321 0.7247 0.0248 1.0000 Uiso R . . . . .
H432 H 0.7824 0.7429 0.6554 0.0335 1.0000 Uiso R . . . . .
H431 H 0.7811 0.6727 0.6161 0.0333 1.0000 Uiso R . . . . .
H433 H 0.7480 0.7419 0.5781 0.0334 1.0000 Uiso R . . . . .
H442 H 0.5269 0.8653 0.6770 0.0425 1.0000 Uiso R . . . . .
H441 H 0.6457 0.8529 0.6649 0.0432 1.0000 Uiso R . . . . .
H443 H 0.5895 0.8165 0.7276 0.0421 1.0000 Uiso R . . . . .
H451 H 0.4981 0.8289 0.5535 0.0359 1.0000 Uiso R . . . . .
H453 H 0.6177 0.8174 0.5459 0.0355 1.0000 Uiso R . . . . .
H452 H 0.5390 0.7581 0.5261 0.0361 1.0000 Uiso R . . . . .
H461 H 0.5106 0.5241 0.6728 0.0376 1.0000 Uiso R . . . . .
H463 H 0.5271 0.4481 0.7018 0.0372 1.0000 Uiso R . . . . .
H462 H 0.4318 0.4676 0.6596 0.0389 1.0000 Uiso R . . . . .
H9 H 0.5527 0.4140 0.6013 0.0395 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01441(5) 0.01194(4) 0.01154(5) 0.00010(5) -0.00067(5) -0.00048(4)
Dy1 0.013941(18) 0.011536(16) 0.011132(16) 0.000803(17) 0.002559(18)
0.001406(16)
C1 0.0253(6) 0.0323(7) 0.0228(6) 0.0043(5) -0.0008(5) 0.0158(5)
C2 0.0155(5) 0.0289(6) 0.0125(4) -0.0014(4) -0.0009(4) 0.0043(4)
C3 0.0184(6) 0.0433(8) 0.0178(5) -0.0033(5) -0.0055(4) 0.0066(5)
C4 0.0203(6) 0.0523(10) 0.0221(6) -0.0106(6) -0.0089(5) 0.0020(6)
C5 0.0197(6) 0.0403(8) 0.0197(5) -0.0123(5) -0.0032(4) -0.0033(5)
C6 0.0153(5) 0.0271(6) 0.0140(5) -0.0059(4) -0.0008(4) -0.0022(4)
C7 0.0131(5) 0.0229(5) 0.0102(4) -0.0006(3) 0.0002(3) -0.0011(4)
C8 0.0220(6) 0.0225(5) 0.0163(5) -0.0073(4) 0.0000(4) -0.0053(4)
C9 0.0339(7) 0.0136(4) 0.0248(6) -0.0002(4) -0.0021(5) -0.0035(4)
C10 0.0344(7) 0.0144(5) 0.0167(5) -0.0006(4) -0.0041(5) 0.0053(4)
C11 0.0288(6) 0.0148(4) 0.0181(5) 0.0018(4) -0.0035(4) 0.0057(4)
C12 0.0168(5) 0.0200(5) 0.0184(5) -0.0006(4) -0.0013(4) 0.0056(4)
C13 0.0131(5) 0.0201(5) 0.0180(5) -0.0016(4) 0.0001(4) 0.0017(4)
C14 0.0121(4) 0.0163(4) 0.0157(5) -0.0022(4) 0.0004(4) -0.0004(3)
C15 0.0145(5) 0.0279(5) 0.0265(5) -0.0031(4) 0.0044(5) 0.0024(5)
C16 0.0177(5) 0.0297(7) 0.0360(7) -0.0049(5) 0.0108(5) -0.0030(4)
C17 0.0221(6) 0.0218(6) 0.0355(7) -0.0049(5) 0.0123(5) -0.0062(4)
C18 0.0163(4) 0.0162(4) 0.0236(5) -0.0040(4) 0.0058(4) -0.0023(4)
C19 0.0310(7) 0.0144(5) 0.0401(8) -0.0039(5) 0.0153(6) -0.0060(5)
C20 0.0443(9) 0.0246(6) 0.0173(5) -0.0016(5) -0.0010(5) 0.0108(6)
C21 0.0551(10) 0.0152(5) 0.0278(7) -0.0018(5) -0.0105(7) 0.0078(6)
C22 0.0403(8) 0.0178(5) 0.0225(6) 0.0060(4) 0.0060(5) 0.0068(5)
C23 0.0274(6) 0.0149(4) 0.0196(5) 0.0068(4) 0.0070(5) 0.0062(5)
C24 0.0350(7) 0.0186(5) 0.0172(5) 0.0070(4) 0.0094(5) 0.0092(4)
C25 0.0222(5) 0.0186(5) 0.0151(4) 0.0040(4) 0.0067(4) 0.0059(4)
C26 0.0330(7) 0.0247(6) 0.0149(5) 0.0048(4) 0.0090(5) 0.0144(5)
C27 0.0488(8) 0.0354(6) 0.0117(4) 0.0055(5) 0.0080(5) 0.0225(8)
C28 0.0535(10) 0.0272(7) 0.0205(6) 0.0123(5) 0.0167(6) 0.0184(6)
C29 0.0576(11) 0.0338(8) 0.0365(8) 0.0135(7) 0.0292(8) 0.0077(8)
C30 0.0374(8) 0.0367(8) 0.0279(6) 0.0081(5) 0.0187(6) 0.0105(6)
C31 0.0489(9) 0.0256(6) 0.0187(6) -0.0010(5) 0.0086(6) 0.0145(6)
C32 0.0443(9) 0.0558(11) 0.0193(5) -0.0033(6) -0.0039(6) 0.0228(8)
C33 0.0712(13) 0.0505(11) 0.0157(5) 0.0066(6) 0.0102(6) 0.0333(9)
C34 0.0162(5) 0.0261(6) 0.0224(6) -0.0043(5) 0.0031(4) 0.0015(4)
C35 0.0142(5) 0.0193(5) 0.0147(4) -0.0007(4) 0.0032(4) 0.0020(4)
C36 0.0143(4) 0.0194(5) 0.0179(5) -0.0040(4) 0.0012(4) 0.0041(4)
C37 0.0155(5) 0.0153(4) 0.0145(4) -0.0004(4) -0.0007(3) 0.0032(3)
C38 0.0170(5) 0.0168(5) 0.0182(5) -0.0010(4) -0.0038(4) 0.0032(4)
C39 0.0204(5) 0.0167(4) 0.0218(5) -0.0038(4) -0.0046(5) 0.0051(5)
C40 0.0189(6) 0.0214(5) 0.0199(5) -0.0069(4) -0.0012(4) 0.0074(4)
C41 0.0239(6) 0.0296(6) 0.0189(5) -0.0061(5) 0.0020(5) 0.0043(5)
C42 0.0231(6) 0.0216(5) 0.0179(5) -0.0010(4) -0.0035(4) 0.0039(4)
C43 0.0172(5) 0.0231(5) 0.0266(6) 0.0000(4) -0.0041(4) -0.0008(4)
C44 0.0337(7) 0.0196(5) 0.0315(7) -0.0077(5) -0.0093(5) 0.0057(5)
C45 0.0271(6) 0.0201(5) 0.0248(5) 0.0013(4) -0.0061(5) 0.0061(5)
C46 0.0332(7) 0.0259(6) 0.0144(5) 0.0007(4) 0.0060(5) 0.0002(5)
N1 0.0226(5) 0.0151(4) 0.0177(4) -0.0014(3) -0.0010(4) -0.0025(4)
N2 0.0203(4) 0.0152(4) 0.0161(4) -0.0002(3) -0.0026(3) 0.0039(3)
O1 0.0196(4) 0.0234(5) 0.0188(4) -0.0002(3) -0.0038(3) 0.0080(3)
O2 0.0138(3) 0.0158(3) 0.0119(3) 0.0002(3) -0.0032(3) -0.0011(3)
O3 0.0123(3) 0.0140(3) 0.0148(3) 0.0005(3) 0.0025(3) -0.0011(2)
O4 0.0204(4) 0.0129(3) 0.0319(5) -0.0035(3) 0.0120(4) -0.0030(3)
O5 0.0264(5) 0.0169(4) 0.0173(4) 0.0038(3) 0.0063(3) 0.0049(3)
O6 0.0211(4) 0.0162(4) 0.0131(3) 0.0035(3) 0.0037(3) 0.0043(3)
O7 0.0157(4) 0.0181(4) 0.0178(4) -0.0031(3) 0.0033(3) 0.0000(3)
O8 0.0150(4) 0.0161(3) 0.0183(4) -0.0018(3) 0.0016(3) 0.0028(3)
O9 0.0469(6) 0.0158(4) 0.0140(3) 0.0022(3) 0.0084(4) 0.0053(4)
F1 0.0751(8) 0.0195(4) 0.0286(5) 0.0025(3) 0.0091(5) 0.0167(5)
F2 0.0565(7) 0.0279(5) 0.0607(7) 0.0178(5) 0.0208(6) -0.0030(5)
F3 0.0614(8) 0.0281(5) 0.0379(5) 0.0031(4) -0.0117(5) 0.0198(5)
F4 0.0231(4) 0.0266(4) 0.0662(7) 0.0032(5) -0.0047(4) 0.0061(4)
F5 0.0150(4) 0.0311(5) 0.0525(6) -0.0119(4) 0.0026(4) -0.0031(3)
F6 0.0263(5) 0.1009(11) 0.0252(5) -0.0069(6) 0.0114(4) 0.0100(6)
Cl1 0.02977(14) 0.01635(11) 0.01308(10) 0.00286(9) 0.00091(9) -0.00100(10)

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.0858(10) yes
Zn1 . N2 . 2.0710(11) yes
Zn1 . O2 . 2.0813(8) yes
Zn1 . O3 . 2.0907(7) yes
Zn1 . Cl1 . 2.3116(3) yes
Dy1 . O1 . 2.5582(9) yes
Dy1 . O2 . 2.4069(8) yes
Dy1 . O3 . 2.4242(8) yes
Dy1 . O4 . 2.5369(9) yes
Dy1 . O5 . 2.3231(9) yes
Dy1 . O6 . 2.3556(8) yes
Dy1 . O7 . 2.3361(9) yes
Dy1 . O8 . 2.4072(9) yes
Dy1 . O9 . 2.4403(9) yes
C1 . O1 . 1.4349(16) yes
C1 . H11 . 0.956 no
C1 . H13 . 0.950 no
C1 . H12 . 0.996 no
C2 . C3 . 1.3872(18) yes
C2 . C7 . 1.4143(17) yes
C2 . O1 . 1.3741(16) yes
C3 . C4 . 1.396(2) yes
C3 . H31 . 0.917 no
C4 . C5 . 1.367(2) yes
C4 . H41 . 0.935 no
C5 . C6 . 1.4159(18) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.4107(17) yes
C6 . C8 . 1.4437(19) yes
C7 . O2 . 1.3257(13) yes
C8 . N1 . 1.2778(17) yes
C8 . H81 . 0.949 no
C9 . C10 . 1.531(2) yes
C9 . N1 . 1.4678(17) yes
C9 . H91 . 0.966 no
C9 . H92 . 0.964 no
C10 . C11 . 1.5288(19) yes
C10 . C20 . 1.5330(19) yes
C10 . C21 . 1.5338(19) yes
C11 . N2 . 1.4655(15) yes
C11 . H111 . 0.989 no
C11 . H112 . 0.975 no
C12 . C13 . 1.4473(18) yes
C12 . N2 . 1.2807(17) yes
C12 . H121 . 0.943 no
C13 . C14 . 1.4138(16) yes
C13 . C15 . 1.4166(18) yes
C14 . C18 . 1.4169(18) yes
C14 . O3 . 1.3252(14) yes
C15 . C16 . 1.372(2) yes
C15 . H151 . 0.921 no
C16 . C17 . 1.402(2) yes
C16 . H161 . 0.924 no
C17 . C18 . 1.3830(17) yes
C17 . H171 . 0.936 no
C18 . O4 . 1.3751(15) yes
C19 . O4 . 1.4385(16) yes
C19 . H192 . 0.956 no
C19 . H191 . 0.949 no
C19 . H193 . 0.963 no
C20 . H202 . 0.962 no
C20 . H201 . 0.951 no
C20 . H203 . 0.959 no
C21 . H211 . 0.967 no
C21 . H213 . 0.973 no
C21 . H212 . 0.955 no
C22 . C23 . 1.5333(17) yes
C22 . F1 . 1.3250(17) yes
C22 . F2 . 1.3431(19) yes
C22 . F3 . 1.3338(19) yes
C23 . C24 . 1.3722(18) yes
C23 . O5 . 1.2804(14) yes
C24 . C25 . 1.4304(18) yes
C24 . C28 . 1.5232(19) yes
C25 . C26 . 1.5149(17) yes
C25 . O6 . 1.2422(13) yes
C26 . C27 . 1.5608(19) yes
C26 . C30 . 1.560(2) yes
C26 . C31 . 1.511(2) yes
C27 . C28 . 1.562(3) yes
C27 . C32 . 1.518(3) yes
C27 . C33 . 1.5358(19) yes
C28 . C29 . 1.553(3) yes
C28 . H281 . 0.962 no
C29 . C30 . 1.557(2) yes
C29 . H292 . 0.970 no
C29 . H291 . 0.954 no
C30 . H301 . 0.978 no
C30 . H302 . 0.970 no
C31 . H312 . 0.942 no
C31 . H311 . 0.958 no
C31 . H313 . 0.961 no
C32 . H322 . 0.950 no
C32 . H321 . 0.961 no
C32 . H323 . 0.968 no
C33 . H331 . 0.968 no
C33 . H333 . 0.944 no
C33 . H332 . 0.957 no
C34 . C35 . 1.5357(18) yes
C34 . F4 . 1.3541(18) yes
C34 . F5 . 1.3225(17) yes
C34 . F6 . 1.3219(17) yes
C35 . C36 . 1.3720(17) yes
C35 . O7 . 1.2732(14) yes
C36 . C37 . 1.4332(16) yes
C36 . C40 . 1.5146(17) yes
C37 . C38 . 1.5245(17) yes
C37 . O8 . 1.2465(14) yes
C38 . C39 . 1.5608(17) yes
C38 . C42 . 1.5652(18) yes
C38 . C43 . 1.5144(18) yes
C39 . C40 . 1.554(2) yes
C39 . C44 . 1.5366(18) yes
C39 . C45 . 1.5312(18) yes
C40 . C41 . 1.549(2) yes
C40 . H401 . 0.973 no
C41 . C42 . 1.5562(19) yes
C41 . H412 . 0.957 no
C41 . H411 . 0.975 no
C42 . H421 . 0.971 no
C42 . H422 . 0.976 no
C43 . H432 . 0.944 no
C43 . H431 . 0.965 no
C43 . H433 . 0.961 no
C44 . H442 . 0.977 no
C44 . H441 . 0.959 no
C44 . H443 . 0.957 no
C45 . H451 . 0.961 no
C45 . H453 . 0.979 no
C45 . H452 . 0.950 no
C46 . O9 . 1.4312(16) yes
C46 . H461 . 0.948 no
C46 . H463 . 0.951 no
C46 . H462 . 0.938 no
O9 . H9 . 0.808 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N2 . 89.17(4) yes
N1 . Zn1 . O2 . 89.24(4) yes
N2 . Zn1 . O2 . 152.49(4) yes
N1 . Zn1 . O3 . 152.40(4) yes
N2 . Zn1 . O3 . 88.42(4) yes
O2 . Zn1 . O3 . 80.49(3) yes
N1 . Zn1 . Cl1 . 99.16(3) yes
N2 . Zn1 . Cl1 . 103.45(3) yes
O2 . Zn1 . Cl1 . 103.92(3) yes
O3 . Zn1 . Cl1 . 108.14(3) yes
O1 . Dy1 . O2 . 63.49(3) yes
O1 . Dy1 . O3 . 126.20(3) yes
O2 . Dy1 . O3 . 67.82(3) yes
O1 . Dy1 . O4 . 134.88(3) yes
O2 . Dy1 . O4 . 125.15(3) yes
O3 . Dy1 . O4 . 63.39(3) yes
O1 . Dy1 . O5 . 71.78(3) yes
O2 . Dy1 . O5 . 128.33(3) yes
O3 . Dy1 . O5 . 129.39(3) yes
O4 . Dy1 . O5 . 72.42(3) yes
O1 . Dy1 . O6 . 72.90(3) yes
O2 . Dy1 . O6 . 68.20(3) yes
O3 . Dy1 . O6 . 68.94(3) yes
O4 . Dy1 . O6 . 72.12(3) yes
O5 . Dy1 . O6 . 75.24(3) yes
O1 . Dy1 . O7 . 65.80(3) yes
O2 . Dy1 . O7 . 101.68(3) yes
O3 . Dy1 . O7 . 148.13(3) yes
O4 . Dy1 . O7 . 133.09(3) yes
O5 . Dy1 . O7 . 81.30(3) yes
O1 . Dy1 . O8 . 132.83(3) yes
O2 . Dy1 . O8 . 149.75(3) yes
O3 . Dy1 . O8 . 100.89(3) yes
O4 . Dy1 . O8 . 65.45(3) yes
O5 . Dy1 . O8 . 80.99(3) yes
O1 . Dy1 . O9 . 113.96(4) yes
O2 . Dy1 . O9 . 76.09(3) yes
O3 . Dy1 . O9 . 73.34(3) yes
O4 . Dy1 . O9 . 110.89(4) yes
O5 . Dy1 . O9 . 149.38(3) yes
O6 . Dy1 . O7 . 137.11(3) yes
O6 . Dy1 . O8 . 135.90(3) yes
O7 . Dy1 . O8 . 72.66(3) yes
O6 . Dy1 . O9 . 135.33(3) yes
O7 . Dy1 . O9 . 74.92(4) yes
O8 . Dy1 . O9 . 73.75(3) yes
O1 . C1 . H11 . 108.2 no
O1 . C1 . H13 . 110.0 no
H11 . C1 . H13 . 109.3 no
O1 . C1 . H12 . 113.1 no
H11 . C1 . H12 . 108.1 no
H13 . C1 . H12 . 108.0 no
C3 . C2 . C7 . 122.31(13) yes
C3 . C2 . O1 . 123.66(12) yes
C7 . C2 . O1 . 114.03(10) yes
C2 . C3 . C4 . 120.08(14) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.29(13) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 121.27(14) yes
C4 . C5 . H51 . 118.7 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.54(13) yes
C5 . C6 . C8 . 114.84(12) yes
C7 . C6 . C8 . 124.48(11) yes
C2 . C7 . C6 . 116.38(11) yes
C2 . C7 . O2 . 118.72(11) yes
C6 . C7 . O2 . 124.84(11) yes
C6 . C8 . N1 . 127.88(11) yes
C6 . C8 . H81 . 115.5 no
N1 . C8 . H81 . 116.6 no
C10 . C9 . N1 . 114.50(11) yes
C10 . C9 . H91 . 108.3 no
N1 . C9 . H91 . 106.4 no
C10 . C9 . H92 . 109.6 no
N1 . C9 . H92 . 108.0 no
H91 . C9 . H92 . 110.1 no
C9 . C10 . C11 . 110.44(10) yes
C9 . C10 . C20 . 111.39(12) yes
C11 . C10 . C20 . 111.09(12) yes
C9 . C10 . C21 . 107.15(13) yes
C11 . C10 . C21 . 106.03(11) yes
C20 . C10 . C21 . 110.54(11) yes
C10 . C11 . N2 . 114.06(10) yes
C10 . C11 . H111 . 107.3 no
N2 . C11 . H111 . 109.7 no
C10 . C11 . H112 . 108.1 no
N2 . C11 . H112 . 108.0 no
H111 . C11 . H112 . 109.7 no
C13 . C12 . N2 . 126.69(11) yes
C13 . C12 . H121 . 115.3 no
N2 . C12 . H121 . 118.0 no
C12 . C13 . C14 . 124.02(11) yes
C12 . C13 . C15 . 115.20(11) yes
C14 . C13 . C15 . 120.76(12) yes
C13 . C14 . C18 . 116.03(10) yes
C13 . C14 . O3 . 125.34(11) yes
C18 . C14 . O3 . 118.63(10) yes
C13 . C15 . C16 . 121.35(12) yes
C13 . C15 . H151 . 118.1 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 118.96(12) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 121.5 no
C16 . C17 . C18 . 120.15(13) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 119.5 no
C14 . C18 . C17 . 122.75(12) yes
C14 . C18 . O4 . 113.79(10) yes
C17 . C18 . O4 . 123.46(12) yes
O4 . C19 . H192 . 109.1 no
O4 . C19 . H191 . 109.3 no
H192 . C19 . H191 . 110.0 no
O4 . C19 . H193 . 109.3 no
H192 . C19 . H193 . 110.8 no
H191 . C19 . H193 . 108.3 no
C10 . C20 . H202 . 108.3 no
C10 . C20 . H201 . 110.6 no
H202 . C20 . H201 . 109.0 no
C10 . C20 . H203 . 110.0 no
H202 . C20 . H203 . 110.0 no
H201 . C20 . H203 . 109.0 no
C10 . C21 . H211 . 110.7 no
C10 . C21 . H213 . 108.6 no
H211 . C21 . H213 . 110.5 no
C10 . C21 . H212 . 108.6 no
H211 . C21 . H212 . 109.7 no
H213 . C21 . H212 . 108.7 no
C23 . C22 . F1 . 112.69(11) yes
C23 . C22 . F2 . 111.12(12) yes
F1 . C22 . F2 . 106.86(14) yes
C23 . C22 . F3 . 112.18(13) yes
F1 . C22 . F3 . 106.75(13) yes
F2 . C22 . F3 . 106.88(12) yes
C22 . C23 . C24 . 117.96(11) yes
C22 . C23 . O5 . 114.90(11) yes
C24 . C23 . O5 . 127.14(11) yes
C23 . C24 . C25 . 122.36(11) yes
C23 . C24 . C28 . 133.44(11) yes
C25 . C24 . C28 . 104.17(11) yes
C24 . C25 . C26 . 107.83(10) yes
C24 . C25 . O6 . 128.78(11) yes
C26 . C25 . O6 . 123.38(11) yes
C25 . C26 . C27 . 100.28(10) yes
C25 . C26 . C30 . 103.38(12) yes
C27 . C26 . C30 . 102.07(12) yes
C25 . C26 . C31 . 113.02(11) yes
C27 . C26 . C31 . 118.92(14) yes
C30 . C26 . C31 . 116.76(12) yes
C26 . C27 . C28 . 93.12(13) yes
C26 . C27 . C32 . 112.64(12) yes
C28 . C27 . C32 . 114.14(13) yes
C26 . C27 . C33 . 113.17(12) yes
C28 . C27 . C33 . 114.45(14) yes
C32 . C27 . C33 . 108.76(15) yes
C24 . C28 . C27 . 101.45(11) yes
C24 . C28 . C29 . 106.21(15) yes
C27 . C28 . C29 . 102.07(13) yes
C24 . C28 . H281 . 115.7 no
C27 . C28 . H281 . 113.6 no
C29 . C28 . H281 . 116.0 no
C28 . C29 . C30 . 102.74(14) yes
C28 . C29 . H292 . 112.2 no
C30 . C29 . H292 . 110.4 no
C28 . C29 . H291 . 110.3 no
C30 . C29 . H291 . 111.8 no
H292 . C29 . H291 . 109.2 no
C29 . C30 . C26 . 103.63(13) yes
C29 . C30 . H301 . 111.8 no
C26 . C30 . H301 . 112.1 no
C29 . C30 . H302 . 111.1 no
C26 . C30 . H302 . 110.5 no
H301 . C30 . H302 . 107.8 no
C26 . C31 . H312 . 111.6 no
C26 . C31 . H311 . 108.9 no
H312 . C31 . H311 . 107.3 no
C26 . C31 . H313 . 111.2 no
H312 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 108.1 no
C27 . C32 . H322 . 109.8 no
C27 . C32 . H321 . 112.7 no
H322 . C32 . H321 . 107.0 no
C27 . C32 . H323 . 110.5 no
H322 . C32 . H323 . 107.6 no
H321 . C32 . H323 . 109.1 no
C27 . C33 . H331 . 108.4 no
C27 . C33 . H333 . 111.0 no
H331 . C33 . H333 . 108.6 no
C27 . C33 . H332 . 112.5 no
H331 . C33 . H332 . 108.5 no
H333 . C33 . H332 . 107.6 no
C35 . C34 . F4 . 110.93(11) yes
C35 . C34 . F5 . 113.06(11) yes
F4 . C34 . F5 . 105.52(12) yes
C35 . C34 . F6 . 112.20(11) yes
F4 . C34 . F6 . 106.27(13) yes
F5 . C34 . F6 . 108.43(13) yes
C34 . C35 . C36 . 118.19(11) yes
C34 . C35 . O7 . 115.35(11) yes
C36 . C35 . O7 . 126.46(11) yes
C35 . C36 . C37 . 121.52(11) yes
C35 . C36 . C40 . 132.90(11) yes
C37 . C36 . C40 . 105.45(10) yes
C36 . C37 . C38 . 106.68(10) yes
C36 . C37 . O8 . 128.61(11) yes
C38 . C37 . O8 . 124.64(10) yes
C37 . C38 . C39 . 100.34(9) yes
C37 . C38 . C42 . 102.68(10) yes
C39 . C38 . C42 . 101.51(10) yes
C37 . C38 . C43 . 115.37(10) yes
C39 . C38 . C43 . 117.75(11) yes
C42 . C38 . C43 . 116.64(10) yes
C38 . C39 . C40 . 93.81(9) yes
C38 . C39 . C44 . 113.47(11) yes
C40 . C39 . C44 . 114.03(11) yes
C38 . C39 . C45 . 112.57(11) yes
C40 . C39 . C45 . 114.01(11) yes
C44 . C39 . C45 . 108.51(11) yes
C39 . C40 . C36 . 101.10(10) yes
C39 . C40 . C41 . 102.37(10) yes
C36 . C40 . C41 . 105.78(11) yes
C39 . C40 . H401 . 113.5 no
C36 . C40 . H401 . 116.1 no
C41 . C40 . H401 . 116.0 no
C40 . C41 . C42 . 102.51(11) yes
C40 . C41 . H412 . 110.5 no
C42 . C41 . H412 . 110.8 no
C40 . C41 . H411 . 112.7 no
C42 . C41 . H411 . 111.4 no
H412 . C41 . H411 . 108.8 no
C41 . C42 . C38 . 104.13(10) yes
C41 . C42 . H421 . 111.6 no
C38 . C42 . H421 . 110.9 no
C41 . C42 . H422 . 112.2 no
C38 . C42 . H422 . 110.9 no
H421 . C42 . H422 . 107.3 no
C38 . C43 . H432 . 113.0 no
C38 . C43 . H431 . 110.8 no
H432 . C43 . H431 . 106.2 no
C38 . C43 . H433 . 109.0 no
H432 . C43 . H433 . 109.7 no
H431 . C43 . H433 . 108.0 no
C39 . C44 . H442 . 108.1 no
C39 . C44 . H441 . 108.6 no
H442 . C44 . H441 . 110.0 no
C39 . C44 . H443 . 111.0 no
H442 . C44 . H443 . 108.8 no
H441 . C44 . H443 . 110.5 no
C39 . C45 . H451 . 110.3 no
C39 . C45 . H453 . 109.0 no
H451 . C45 . H453 . 109.4 no
C39 . C45 . H452 . 112.6 no
H451 . C45 . H452 . 106.7 no
H453 . C45 . H452 . 108.7 no
O9 . C46 . H461 . 110.0 no
O9 . C46 . H463 . 112.1 no
H461 . C46 . H463 . 110.0 no
O9 . C46 . H462 . 110.5 no
H461 . C46 . H462 . 105.7 no
H463 . C46 . H462 . 108.3 no
C9 . N1 . Zn1 . 118.31(8) yes
C9 . N1 . C8 . 116.30(11) yes
Zn1 . N1 . C8 . 125.17(9) yes
C11 . N2 . Zn1 . 117.97(8) yes
C11 . N2 . C12 . 116.12(10) yes
Zn1 . N2 . C12 . 125.83(8) yes
Dy1 . O1 . C1 . 125.04(9) yes
Dy1 . O1 . C2 . 118.00(7) yes
C1 . O1 . C2 . 116.90(11) yes
Dy1 . O2 . C7 . 122.11(7) yes
Dy1 . O2 . Zn1 . 104.88(3) yes
C7 . O2 . Zn1 . 125.64(7) yes
Dy1 . O3 . C14 . 120.19(7) yes
Dy1 . O3 . Zn1 . 103.99(3) yes
C14 . O3 . Zn1 . 123.85(7) yes
Dy1 . O4 . C19 . 124.73(8) yes
Dy1 . O4 . C18 . 117.09(7) yes
C19 . O4 . C18 . 116.73(10) yes
C23 . O5 . Dy1 . 134.26(8) yes
Dy1 . O6 . C25 . 132.18(8) yes
C35 . O7 . Dy1 . 136.45(8) yes
Dy1 . O8 . C37 . 132.06(8) yes
C46 . O9 . Dy1 . 132.65(8) yes
C46 . O9 . H9 . 102.6 no
Dy1 . O9 . H9 . 117.0 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 01/02/13 at 15:27:24
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  13,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 213,X'S) H   ( 212,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 333,X'S) H   ( 332,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 453,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 463,X'S) H   ( 462,X'S) 
RIDE O   (   9,X'S) H   (   9,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 01/02/13 at 15:27:24
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_S2021-JPS220920
_database_code_depnum_ccdc_archive 'CCDC 2033959'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.0472(5)
_cell_length_b                   18.8726(7)
_cell_length_c                   19.2735(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4745.8(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C46 H56 Cl1 Dy0.16 F6 N2 O9 Y0.84 Zn1'
_chemical_formula_moiety         'C46 H56 Cl1 Dy0.16 F6 N2 O9 Y0.84 Zn1'
_chemical_compound_source        .
_chemical_formula_weight         1096.46


_cell_measurement_reflns_used    9582
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.47
_cell_measurement_temperature    110

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2249.280
_exptl_absorpt_coefficient_mu    1.913

# Sheldrick geometric approximatio 0.75 0.79 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.79
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      110
_diffrn_reflns_number            169605
_diffrn_reflns_av_unetI/netI     0.106
_reflns_number_total             14355
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 14355 
# Number of reflections with Friedels Law is 7910 
# Theoretical number of reflections is about 7275 


_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         30.555
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        29.944
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              27


_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.19
_refine_diff_density_max         0.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9865
_refine_ls_R_factor_ref          0.0173
_refine_ls_wR_factor_ref         0.0436
_refine_ls_goodness_of_fit_ref   0.9710
_refine_ls_shift/su_max          0.0049914
_refine_ls_shift/su_mean         0.0000843


# Computed with I/sigma = -10 
_reflns_number_all               9865
_refine_ls_R_factor_all          0.0173
_refine_ls_wR_factor_all         0.0436

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9542
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_gt          0.0433

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0. # for 0 Friedel pairs 
_oxford_Bijvoet_difference       0. # for 0 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          -0.014(2) # for 6445 Friedel pairs 
_refine_ls_abs_structure_Flack   -0.014(2) # for 6445 Friedel pairs  
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 6445 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 0.70P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.620288(12) 0.329479(8) 0.489319(9) 0.0133 1.0000 Uani . . . . . .
Y1 Y 0.558584(9) 0.512952(6) 0.486070(6) 0.0133 0.8400 Uani . . . . . .
Dy1 Dy 0.558584(9) 0.512952(6) 0.486070(6) 0.0133 0.1600 Uani . . . . . .
C1 C 0.32412(14) 0.56078(10) 0.40291(9) 0.0273 1.0000 Uani . . . . . .
C2 C 0.36649(12) 0.43757(9) 0.39067(8) 0.0199 1.0000 Uani . . . . . .
C3 C 0.28541(13) 0.42697(11) 0.34564(9) 0.0272 1.0000 Uani . . . . . .
C4 C 0.26543(14) 0.35895(12) 0.32040(9) 0.0317 1.0000 Uani . . . . . .
C5 C 0.32690(13) 0.30434(11) 0.33960(9) 0.0274 1.0000 Uani . . . . . .
C6 C 0.41004(12) 0.31438(9) 0.38541(8) 0.0196 1.0000 Uani . . . . . .
C7 C 0.42923(11) 0.38189(8) 0.41419(7) 0.0161 1.0000 Uani . . . . . .
C8 C 0.46541(13) 0.25083(9) 0.40338(8) 0.0210 1.0000 Uani . . . . . .
C9 C 0.58415(14) 0.17334(8) 0.45255(9) 0.0242 1.0000 Uani . . . . . .
C10 C 0.69578(14) 0.16117(8) 0.43236(8) 0.0230 1.0000 Uani . . . . . .
C11 C 0.76705(13) 0.20429(8) 0.47922(8) 0.0216 1.0000 Uani . . . . . .
C12 C 0.83940(12) 0.31176(9) 0.44572(8) 0.0192 1.0000 Uani . . . . . .
C13 C 0.85222(12) 0.38704(9) 0.43277(8) 0.0187 1.0000 Uani . . . . . .
C14 C 0.78188(11) 0.43948(8) 0.45458(8) 0.0158 1.0000 Uani . . . . . .
C15 C 0.94295(13) 0.40591(9) 0.39737(9) 0.0239 1.0000 Uani . . . . . .
C16 C 0.96487(13) 0.47528(10) 0.38248(10) 0.0300 1.0000 Uani . . . . . .
C17 C 0.89611(13) 0.52811(9) 0.40314(10) 0.0276 1.0000 Uani . . . . . .
C18 C 0.80786(12) 0.51025(9) 0.43780(8) 0.0198 1.0000 Uani . . . . . .
C19 C 0.76232(15) 0.63273(9) 0.45048(11) 0.0298 1.0000 Uani . . . . . .
C20 C 0.71485(16) 0.17871(10) 0.35587(9) 0.0298 1.0000 Uani . . . . . .
C21 C 0.71989(18) 0.08283(9) 0.44692(10) 0.0343 1.0000 Uani . . . . . .
C22 C 0.53229(15) 0.70437(9) 0.33379(9) 0.0285 1.0000 Uani . . . . . .
C23 C 0.55234(14) 0.62691(8) 0.35417(8) 0.0225 1.0000 Uani . . . . . .
C24 C 0.58076(14) 0.58057(9) 0.30316(9) 0.0255 1.0000 Uani . . . . . .
C25 C 0.60293(12) 0.50750(9) 0.31698(8) 0.0200 1.0000 Uani . . . . . .
C26 C 0.63230(14) 0.47313(9) 0.24916(9) 0.0262 1.0000 Uani . . . . . .
C27 C 0.56281(16) 0.51504(11) 0.19802(8) 0.0335 1.0000 Uani . . . . . .
C28 C 0.59944(18) 0.58831(10) 0.22541(10) 0.0359 1.0000 Uani . . . . . .
C29 C 0.7169(2) 0.58331(12) 0.21502(12) 0.0454 1.0000 Uani . . . . . .
C30 C 0.73986(16) 0.50425(11) 0.23323(11) 0.0361 1.0000 Uani . . . . . .
C31 C 0.62404(18) 0.39285(10) 0.25134(9) 0.0329 1.0000 Uani . . . . . .
C32 C 0.44943(17) 0.50112(12) 0.20957(10) 0.0408 1.0000 Uani . . . . . .
C33 C 0.58773(19) 0.50038(12) 0.12115(10) 0.0449 1.0000 Uani . . . . . .
C34 C 0.28630(13) 0.63389(9) 0.59016(9) 0.0242 1.0000 Uani . . . . . .
C35 C 0.39992(12) 0.61673(8) 0.57866(8) 0.0173 1.0000 Uani . . . . . .
C36 C 0.47150(12) 0.66026(8) 0.60761(8) 0.0183 1.0000 Uani . . . . . .
C37 C 0.57870(12) 0.64782(8) 0.59903(8) 0.0162 1.0000 Uani . . . . . .
C38 C 0.63375(12) 0.70456(8) 0.64116(8) 0.0187 1.0000 Uani . . . . . .
C39 C 0.55824(13) 0.76782(8) 0.63281(8) 0.0210 1.0000 Uani . . . . . .
C40 C 0.46371(12) 0.72375(9) 0.65596(9) 0.0215 1.0000 Uani . . . . . .
C41 C 0.49697(14) 0.69604(10) 0.72832(9) 0.0256 1.0000 Uani . . . . . .
C42 C 0.61351(13) 0.68126(9) 0.71779(8) 0.0222 1.0000 Uani . . . . . .
C43 C 0.74454(13) 0.71670(9) 0.62144(9) 0.0241 1.0000 Uani . . . . . .
C44 C 0.58235(15) 0.83061(9) 0.68063(10) 0.0295 1.0000 Uani . . . . . .
C45 C 0.55189(15) 0.79452(9) 0.55813(9) 0.0258 1.0000 Uani . . . . . .
C46 C 0.50284(14) 0.47498(9) 0.66247(8) 0.0257 1.0000 Uani . . . . . .
N1 N 0.54634(11) 0.24543(7) 0.44002(7) 0.0188 1.0000 Uani . . . . . .
N2 N 0.75945(10) 0.28129(7) 0.46920(6) 0.0177 1.0000 Uani . . . . . .
O1 O 0.39208(8) 0.50300(6) 0.41770(6) 0.0213 1.0000 Uani . . . . . .
O2 O 0.49855(8) 0.39536(5) 0.46289(5) 0.0146 1.0000 Uani . . . . . .
O3 O 0.69560(7) 0.42725(5) 0.48881(6) 0.0143 1.0000 Uani . . . . . .
O4 O 0.73576(9) 0.55908(6) 0.45921(6) 0.0229 1.0000 Uani . . . . . .
O5 O 0.54087(9) 0.61339(6) 0.41884(6) 0.0208 1.0000 Uani . . . . . .
O6 O 0.60179(8) 0.47594(6) 0.37336(5) 0.0177 1.0000 Uani . . . . . .
O7 O 0.41713(8) 0.56225(6) 0.54119(6) 0.0178 1.0000 Uani . . . . . .
O8 O 0.62183(8) 0.59907(6) 0.56675(6) 0.0172 1.0000 Uani . . . . . .
O9 O 0.55316(11) 0.45709(6) 0.59901(6) 0.0264 1.0000 Uani D . . . . .
F1 F 0.50143(12) 0.74362(6) 0.38669(6) 0.0442 1.0000 Uani . . . . . .
F2 F 0.61631(11) 0.73476(6) 0.30829(8) 0.0511 1.0000 Uani . . . . . .
F3 F 0.46020(11) 0.70976(6) 0.28493(6) 0.0455 1.0000 Uani . . . . . .
F4 F 0.26250(9) 0.69832(6) 0.56407(8) 0.0424 1.0000 Uani . . . . . .
F5 F 0.22379(8) 0.58896(6) 0.55912(7) 0.0345 1.0000 Uani . . . . . .
F6 F 0.26241(9) 0.63664(10) 0.65680(6) 0.0565 1.0000 Uani . . . . . .
Cl1 Cl 0.58746(3) 0.298792(19) 0.603181(18) 0.0211 1.0000 Uani . . . . . .
H31 H 0.2446 0.4626 0.3308 0.0354 1.0000 Uiso R . . . . .
H41 H 0.2094 0.3503 0.2922 0.0408 1.0000 Uiso R . . . . .
H51 H 0.3124 0.2551 0.3227 0.0358 1.0000 Uiso R . . . . .
H81 H 0.4401 0.2086 0.3863 0.0258 1.0000 Uiso R . . . . .
H92 H 0.5751 0.1644 0.4995 0.0290 1.0000 Uiso R . . . . .
H91 H 0.5398 0.1405 0.4273 0.0295 1.0000 Uiso R . . . . .
H111 H 0.8384 0.1891 0.4695 0.0251 1.0000 Uiso R . . . . .
H112 H 0.7471 0.1947 0.5271 0.0294 1.0000 Uiso R . . . . .
H121 H 0.8976 0.2823 0.4364 0.0243 1.0000 Uiso R . . . . .
H151 H 0.9905 0.3687 0.3862 0.0293 1.0000 Uiso R . . . . .
H161 H 1.0262 0.4868 0.3590 0.0381 1.0000 Uiso R . . . . .
H171 H 0.9135 0.5760 0.3924 0.0348 1.0000 Uiso R . . . . .
H202 H 0.7899 0.1710 0.3468 0.0473 1.0000 Uiso R . . . . .
H201 H 0.6971 0.2261 0.3459 0.0453 1.0000 Uiso R . . . . .
H203 H 0.6736 0.1475 0.3261 0.0476 1.0000 Uiso R . . . . .
H213 H 0.7925 0.0756 0.4373 0.0540 1.0000 Uiso R . . . . .
H212 H 0.7090 0.0754 0.4976 0.0514 1.0000 Uiso R . . . . .
H211 H 0.6777 0.0485 0.4197 0.0513 1.0000 Uiso R . . . . .
H281 H 0.5661 0.6292 0.2019 0.0435 1.0000 Uiso R . . . . .
H292 H 0.7539 0.6190 0.2478 0.0582 1.0000 Uiso R . . . . .
H291 H 0.7326 0.5941 0.1676 0.0575 1.0000 Uiso R . . . . .
H302 H 0.7861 0.4976 0.2742 0.0445 1.0000 Uiso R . . . . .
H301 H 0.7738 0.4804 0.1934 0.0444 1.0000 Uiso R . . . . .
H311 H 0.6376 0.3754 0.2072 0.0517 1.0000 Uiso R . . . . .
H312 H 0.6744 0.3717 0.2830 0.0504 1.0000 Uiso R . . . . .
H313 H 0.5543 0.3796 0.2646 0.0511 1.0000 Uiso R . . . . .
H322 H 0.4081 0.5336 0.1826 0.0633 1.0000 Uiso R . . . . .
H321 H 0.4261 0.5061 0.2571 0.0615 1.0000 Uiso R . . . . .
H323 H 0.4328 0.4533 0.1934 0.0633 1.0000 Uiso R . . . . .
H333 H 0.5466 0.5330 0.0933 0.0665 1.0000 Uiso R . . . . .
H332 H 0.6589 0.5120 0.1147 0.0672 1.0000 Uiso R . . . . .
H331 H 0.5684 0.4501 0.1077 0.0680 1.0000 Uiso R . . . . .
H401 H 0.3969 0.7499 0.6537 0.0280 1.0000 Uiso R . . . . .
H412 H 0.4868 0.7307 0.7634 0.0313 1.0000 Uiso R . . . . .
H411 H 0.4643 0.6524 0.7420 0.0306 1.0000 Uiso R . . . . .
H422 H 0.6566 0.7084 0.7509 0.0305 1.0000 Uiso R . . . . .
H421 H 0.6277 0.6309 0.7251 0.0291 1.0000 Uiso R . . . . .
H431 H 0.7808 0.7417 0.6595 0.0395 1.0000 Uiso R . . . . .
H432 H 0.7795 0.6723 0.6145 0.0370 1.0000 Uiso R . . . . .
H433 H 0.7491 0.7440 0.5786 0.0377 1.0000 Uiso R . . . . .
H442 H 0.5254 0.8638 0.6778 0.0451 1.0000 Uiso R . . . . .
H441 H 0.6459 0.8543 0.6652 0.0470 1.0000 Uiso R . . . . .
H443 H 0.5896 0.8170 0.7300 0.0467 1.0000 Uiso R . . . . .
H453 H 0.4965 0.8269 0.5550 0.0391 1.0000 Uiso R . . . . .
H452 H 0.6165 0.8172 0.5458 0.0403 1.0000 Uiso R . . . . .
H451 H 0.5407 0.7558 0.5279 0.0413 1.0000 Uiso R . . . . .
H193 H 0.7088 0.6623 0.4677 0.0452 1.0000 Uiso R . . . . .
H191 H 0.8214 0.6411 0.4746 0.0467 1.0000 Uiso R . . . . .
H192 H 0.7753 0.6426 0.4032 0.0475 1.0000 Uiso R . . . . .
H11 H 0.3510 0.6034 0.4239 0.0426 1.0000 Uiso R . . . . .
H13 H 0.2569 0.5510 0.4193 0.0436 1.0000 Uiso R . . . . .
H12 H 0.3241 0.5674 0.3540 0.0418 1.0000 Uiso R . . . . .
H461 H 0.5282 0.4457 0.7012 0.0393 1.0000 Uiso R . . . . .
H463 H 0.5153 0.5250 0.6723 0.0408 1.0000 Uiso R . . . . .
H462 H 0.4318 0.4682 0.6562 0.0389 1.0000 Uiso R . . . . .
H9 H 0.5652 0.4122 0.6022 0.0410 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.0857(13) yes
Zn1 . N2 . 2.0674(13) yes
Zn1 . O2 . 2.0803(10) yes
Zn1 . O3 . 2.0905(10) yes
Zn1 . Cl1 . 2.3097(4) yes
Y1 . O1 . 2.5477(11) yes
Y1 . O2 . 2.3955(10) yes
Y1 . O3 . 2.4113(10) yes
Y1 . O4 . 2.5238(11) yes
Y1 . O5 . 2.3077(11) yes
Y1 . O6 . 2.3505(10) yes
Y1 . O7 . 2.3239(10) yes
Y1 . O8 . 2.3959(11) yes
Y1 . O9 . 2.4196(11) yes
Dy1 . O1 . 2.5477(11) yes
Dy1 . O2 . 2.3955(10) yes
Dy1 . O3 . 2.4113(10) yes
Dy1 . O4 . 2.5238(11) yes
Dy1 . O5 . 2.3077(11) yes
Dy1 . O6 . 2.3505(10) yes
Dy1 . O7 . 2.3239(10) yes
Dy1 . O8 . 2.3959(11) yes
Dy1 . O9 . 2.4196(11) yes
C1 . O1 . 1.4340(19) yes
C1 . H11 . 0.966 no
C1 . H13 . 0.951 no
C1 . H12 . 0.950 no
C2 . C3 . 1.383(2) yes
C2 . C7 . 1.407(2) yes
C2 . O1 . 1.381(2) yes
C3 . C4 . 1.397(3) yes
C3 . H31 . 0.904 no
C4 . C5 . 1.357(3) yes
C4 . H41 . 0.926 no
C5 . C6 . 1.411(2) yes
C5 . H51 . 1.003 no
C6 . C7 . 1.412(2) yes
C6 . C8 . 1.442(2) yes
C7 . O2 . 1.3280(18) yes
C8 . N1 . 1.274(2) yes
C8 . H81 . 0.923 no
C9 . C10 . 1.525(3) yes
C9 . N1 . 1.467(2) yes
C9 . H92 . 0.928 no
C9 . H91 . 0.978 no
C10 . C11 . 1.531(2) yes
C10 . C20 . 1.531(2) yes
C10 . C21 . 1.537(2) yes
C11 . N2 . 1.4694(19) yes
C11 . H111 . 0.992 no
C11 . H112 . 0.976 no
C12 . C13 . 1.452(2) yes
C12 . N2 . 1.274(2) yes
C12 . H121 . 0.958 no
C13 . C14 . 1.414(2) yes
C13 . C15 . 1.412(2) yes
C14 . C18 . 1.415(2) yes
C14 . O3 . 1.3250(18) yes
C15 . C16 . 1.371(3) yes
C15 . H151 . 0.962 no
C16 . C17 . 1.399(3) yes
C16 . H161 . 0.945 no
C17 . C18 . 1.373(2) yes
C17 . H171 . 0.955 no
C18 . O4 . 1.3801(19) yes
C19 . O4 . 1.4423(19) yes
C19 . H193 . 0.954 no
C19 . H191 . 0.913 no
C19 . H192 . 0.945 no
C20 . H202 . 1.005 no
C20 . H201 . 0.944 no
C20 . H203 . 0.983 no
C21 . H213 . 0.975 no
C21 . H212 . 0.996 no
C21 . H211 . 1.000 no
C22 . C23 . 1.536(2) yes
C22 . F1 . 1.323(2) yes
C22 . F2 . 1.331(2) yes
C22 . F3 . 1.335(2) yes
C23 . C24 . 1.367(2) yes
C23 . O5 . 1.2810(19) yes
C24 . C25 . 1.434(2) yes
C24 . C28 . 1.525(2) yes
C25 . C26 . 1.509(2) yes
C25 . O6 . 1.2393(19) yes
C26 . C27 . 1.555(2) yes
C26 . C30 . 1.552(3) yes
C26 . C31 . 1.519(3) yes
C27 . C28 . 1.555(3) yes
C27 . C32 . 1.519(3) yes
C27 . C33 . 1.542(2) yes
C28 . C29 . 1.548(3) yes
C28 . H281 . 0.994 no
C29 . C30 . 1.562(3) yes
C29 . H292 . 1.043 no
C29 . H291 . 0.959 no
C30 . H302 . 1.002 no
C30 . H301 . 0.994 no
C31 . H311 . 0.928 no
C31 . H312 . 0.981 no
C31 . H313 . 0.978 no
C32 . H322 . 0.967 no
C32 . H321 . 0.970 no
C32 . H323 . 0.979 no
C33 . H333 . 0.977 no
C33 . H332 . 0.963 no
C33 . H331 . 1.016 no
C34 . C35 . 1.534(2) yes
C34 . F4 . 1.352(2) yes
C34 . F5 . 1.320(2) yes
C34 . F6 . 1.323(2) yes
C35 . C36 . 1.363(2) yes
C35 . O7 . 1.2764(19) yes
C36 . C37 . 1.428(2) yes
C36 . C40 . 1.521(2) yes
C37 . C38 . 1.524(2) yes
C37 . O8 . 1.2450(18) yes
C38 . C39 . 1.556(2) yes
C38 . C42 . 1.563(2) yes
C38 . C43 . 1.512(2) yes
C39 . C40 . 1.553(2) yes
C39 . C44 . 1.534(2) yes
C39 . C45 . 1.527(2) yes
C40 . C41 . 1.551(2) yes
C40 . H401 . 1.002 no
C41 . C42 . 1.559(2) yes
C41 . H412 . 0.949 no
C41 . H411 . 0.965 no
C42 . H422 . 0.993 no
C42 . H421 . 0.978 no
C43 . H431 . 0.992 no
C43 . H432 . 0.964 no
C43 . H433 . 0.975 no
C44 . H442 . 0.974 no
C44 . H441 . 0.988 no
C44 . H443 . 0.990 no
C45 . H453 . 0.948 no
C45 . H452 . 0.975 no
C45 . H451 . 0.947 no
C46 . O9 . 1.4286(19) yes
C46 . H461 . 0.986 no
C46 . H463 . 0.977 no
C46 . H462 . 0.944 no
O9 . H9 . 0.864 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N2 . 89.21(5) yes
N1 . Zn1 . O2 . 89.42(5) yes
N2 . Zn1 . O2 . 152.56(5) yes
N1 . Zn1 . O3 . 152.45(5) yes
N2 . Zn1 . O3 . 88.55(5) yes
O2 . Zn1 . O3 . 80.22(4) yes
N1 . Zn1 . Cl1 . 98.99(4) yes
N2 . Zn1 . Cl1 . 103.34(4) yes
O2 . Zn1 . Cl1 . 103.94(3) yes
O3 . Zn1 . Cl1 . 108.24(3) yes
O1 . Y1 . O2 . 63.67(3) yes
O1 . Y1 . O3 . 126.44(3) yes
O2 . Y1 . O3 . 67.98(3) yes
O1 . Y1 . O4 . 134.45(4) yes
O2 . Y1 . O4 . 125.51(4) yes
O3 . Y1 . O4 . 63.69(3) yes
O1 . Y1 . O5 . 71.63(4) yes
O2 . Y1 . O5 . 128.58(4) yes
O3 . Y1 . O5 . 129.60(4) yes
O4 . Y1 . O5 . 72.13(4) yes
O1 . Y1 . O6 . 72.82(4) yes
O2 . Y1 . O6 . 68.33(4) yes
O3 . Y1 . O6 . 69.09(4) yes
O4 . Y1 . O6 . 72.14(4) yes
O5 . Y1 . O6 . 75.48(4) yes
O1 . Y1 . O7 . 65.72(4) yes
O2 . Y1 . O7 . 101.33(4) yes
O3 . Y1 . O7 . 147.92(4) yes
O4 . Y1 . O7 . 133.08(4) yes
O5 . Y1 . O7 . 81.27(4) yes
O1 . Y1 . O8 . 132.79(3) yes
O2 . Y1 . O8 . 149.55(4) yes
O3 . Y1 . O8 . 100.69(4) yes
O4 . Y1 . O8 . 65.40(4) yes
O5 . Y1 . O8 . 80.89(4) yes
O1 . Y1 . O9 . 114.10(4) yes
O2 . Y1 . O9 . 75.79(4) yes
O3 . Y1 . O9 . 73.13(4) yes
O4 . Y1 . O9 . 111.20(5) yes
O5 . Y1 . O9 . 149.32(4) yes
O6 . Y1 . O7 . 137.05(4) yes
O6 . Y1 . O8 . 135.96(4) yes
O7 . Y1 . O8 . 72.86(4) yes
O6 . Y1 . O9 . 135.15(4) yes
O7 . Y1 . O9 . 74.93(4) yes
O8 . Y1 . O9 . 73.84(4) yes
O1 . Dy1 . O2 . 63.67(3) yes
O1 . Dy1 . O3 . 126.44(3) yes
O2 . Dy1 . O3 . 67.98(3) yes
O1 . Dy1 . O4 . 134.45(4) yes
O2 . Dy1 . O4 . 125.51(4) yes
O3 . Dy1 . O4 . 63.69(3) yes
O1 . Dy1 . O5 . 71.63(4) yes
O2 . Dy1 . O5 . 128.58(4) yes
O3 . Dy1 . O5 . 129.60(4) yes
O4 . Dy1 . O5 . 72.13(4) yes
O1 . Dy1 . O6 . 72.82(4) yes
O2 . Dy1 . O6 . 68.33(4) yes
O3 . Dy1 . O6 . 69.09(4) yes
O4 . Dy1 . O6 . 72.14(4) yes
O5 . Dy1 . O6 . 75.48(4) yes
O1 . Dy1 . O7 . 65.72(4) yes
O2 . Dy1 . O7 . 101.33(4) yes
O3 . Dy1 . O7 . 147.92(4) yes
O4 . Dy1 . O7 . 133.08(4) yes
O5 . Dy1 . O7 . 81.27(4) yes
O1 . Dy1 . O8 . 132.79(3) yes
O2 . Dy1 . O8 . 149.55(4) yes
O3 . Dy1 . O8 . 100.69(4) yes
O4 . Dy1 . O8 . 65.40(4) yes
O5 . Dy1 . O8 . 80.89(4) yes
O1 . Dy1 . O9 . 114.10(4) yes
O2 . Dy1 . O9 . 75.79(4) yes
O3 . Dy1 . O9 . 73.13(4) yes
O4 . Dy1 . O9 . 111.20(5) yes
O5 . Dy1 . O9 . 149.32(4) yes
O6 . Dy1 . O7 . 137.05(4) yes
O6 . Dy1 . O8 . 135.96(4) yes
O7 . Dy1 . O8 . 72.86(4) yes
O6 . Dy1 . O9 . 135.15(4) yes
O7 . Dy1 . O9 . 74.93(4) yes
O8 . Dy1 . O9 . 73.84(4) yes
O1 . C1 . H11 . 109.0 no
O1 . C1 . H13 . 110.9 no
H11 . C1 . H13 . 111.0 no
O1 . C1 . H12 . 107.3 no
H11 . C1 . H12 . 107.7 no
H13 . C1 . H12 . 110.8 no
C3 . C2 . C7 . 122.64(16) yes
C3 . C2 . O1 . 123.43(15) yes
C7 . C2 . O1 . 113.91(13) yes
C2 . C3 . C4 . 119.61(17) yes
C2 . C3 . H31 . 122.8 no
C4 . C3 . H31 . 117.6 no
C3 . C4 . C5 . 119.50(16) yes
C3 . C4 . H41 . 120.9 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 121.52(17) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 118.2 no
C5 . C6 . C7 . 120.20(15) yes
C5 . C6 . C8 . 115.06(15) yes
C7 . C6 . C8 . 124.55(14) yes
C6 . C7 . C2 . 116.36(14) yes
C6 . C7 . O2 . 124.82(14) yes
C2 . C7 . O2 . 118.76(14) yes
C6 . C8 . N1 . 127.93(14) yes
C6 . C8 . H81 . 116.9 no
N1 . C8 . H81 . 115.1 no
C10 . C9 . N1 . 114.77(13) yes
C10 . C9 . H92 . 110.0 no
N1 . C9 . H92 . 106.7 no
C10 . C9 . H91 . 110.1 no
N1 . C9 . H91 . 107.8 no
H92 . C9 . H91 . 107.1 no
C9 . C10 . C11 . 110.46(13) yes
C9 . C10 . C20 . 111.60(14) yes
C11 . C10 . C20 . 110.75(15) yes
C9 . C10 . C21 . 107.09(15) yes
C11 . C10 . C21 . 106.22(14) yes
C20 . C10 . C21 . 110.51(14) yes
C10 . C11 . N2 . 114.04(13) yes
C10 . C11 . H111 . 107.8 no
N2 . C11 . H111 . 108.9 no
C10 . C11 . H112 . 107.3 no
N2 . C11 . H112 . 106.8 no
H111 . C11 . H112 . 112.0 no
C13 . C12 . N2 . 126.64(14) yes
C13 . C12 . H121 . 116.4 no
N2 . C12 . H121 . 116.9 no
C12 . C13 . C14 . 123.99(14) yes
C12 . C13 . C15 . 115.24(14) yes
C14 . C13 . C15 . 120.75(15) yes
C13 . C14 . C18 . 115.92(13) yes
C13 . C14 . O3 . 125.29(14) yes
C18 . C14 . O3 . 118.79(13) yes
C13 . C15 . C16 . 121.14(15) yes
C13 . C15 . H151 . 117.7 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.16(15) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 121.0 no
C16 . C17 . C18 . 120.08(16) yes
C16 . C17 . H171 . 117.4 no
C18 . C17 . H171 . 122.5 no
C14 . C18 . C17 . 122.93(14) yes
C14 . C18 . O4 . 113.48(13) yes
C17 . C18 . O4 . 123.59(15) yes
O4 . C19 . H193 . 110.3 no
O4 . C19 . H191 . 108.0 no
H193 . C19 . H191 . 109.9 no
O4 . C19 . H192 . 110.2 no
H193 . C19 . H192 . 110.6 no
H191 . C19 . H192 . 107.8 no
C10 . C20 . H202 . 107.2 no
C10 . C20 . H201 . 111.2 no
H202 . C20 . H201 . 109.9 no
C10 . C20 . H203 . 110.1 no
H202 . C20 . H203 . 110.2 no
H201 . C20 . H203 . 108.3 no
C10 . C21 . H213 . 107.4 no
C10 . C21 . H212 . 106.6 no
H213 . C21 . H212 . 107.7 no
C10 . C21 . H211 . 114.5 no
H213 . C21 . H211 . 110.1 no
H212 . C21 . H211 . 110.2 no
C23 . C22 . F1 . 112.80(14) yes
C23 . C22 . F2 . 111.36(15) yes
F1 . C22 . F2 . 107.10(16) yes
C23 . C22 . F3 . 111.89(15) yes
F1 . C22 . F3 . 106.65(15) yes
F2 . C22 . F3 . 106.68(15) yes
C22 . C23 . C24 . 118.10(14) yes
C22 . C23 . O5 . 114.73(14) yes
C24 . C23 . O5 . 127.17(14) yes
C23 . C24 . C25 . 122.43(14) yes
C23 . C24 . C28 . 133.53(15) yes
C25 . C24 . C28 . 104.02(14) yes
C24 . C25 . C26 . 107.68(13) yes
C24 . C25 . O6 . 128.51(15) yes
C26 . C25 . O6 . 123.79(14) yes
C25 . C26 . C27 . 100.50(13) yes
C25 . C26 . C30 . 103.80(15) yes
C27 . C26 . C30 . 102.08(15) yes
C25 . C26 . C31 . 112.74(14) yes
C27 . C26 . C31 . 118.90(17) yes
C30 . C26 . C31 . 116.55(15) yes
C26 . C27 . C28 . 93.32(15) yes
C26 . C27 . C32 . 112.76(15) yes
C28 . C27 . C32 . 113.79(16) yes
C26 . C27 . C33 . 113.25(15) yes
C28 . C27 . C33 . 114.89(17) yes
C32 . C27 . C33 . 108.37(18) yes
C24 . C28 . C27 . 101.49(14) yes
C24 . C28 . C29 . 106.23(18) yes
C27 . C28 . C29 . 101.89(16) yes
C24 . C28 . H281 . 116.8 no
C27 . C28 . H281 . 113.6 no
C29 . C28 . H281 . 114.9 no
C28 . C29 . C30 . 102.66(17) yes
C28 . C29 . H292 . 109.9 no
C30 . C29 . H292 . 113.1 no
C28 . C29 . H291 . 108.8 no
C30 . C29 . H291 . 112.1 no
H292 . C29 . H291 . 110.0 no
C26 . C30 . C29 . 103.44(16) yes
C26 . C30 . H302 . 109.9 no
C29 . C30 . H302 . 114.4 no
C26 . C30 . H301 . 112.6 no
C29 . C30 . H301 . 110.2 no
H302 . C30 . H301 . 106.4 no
C26 . C31 . H311 . 108.3 no
C26 . C31 . H312 . 112.0 no
H311 . C31 . H312 . 107.3 no
C26 . C31 . H313 . 109.2 no
H311 . C31 . H313 . 109.0 no
H312 . C31 . H313 . 110.9 no
C27 . C32 . H322 . 110.7 no
C27 . C32 . H321 . 115.3 no
H322 . C32 . H321 . 105.7 no
C27 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 106.8 no
H321 . C32 . H323 . 108.7 no
C27 . C33 . H333 . 107.3 no
C27 . C33 . H332 . 106.7 no
H333 . C33 . H332 . 108.4 no
C27 . C33 . H331 . 111.2 no
H333 . C33 . H331 . 108.3 no
H332 . C33 . H331 . 114.7 no
C35 . C34 . F4 . 110.99(14) yes
C35 . C34 . F5 . 113.34(14) yes
F4 . C34 . F5 . 105.50(14) yes
C35 . C34 . F6 . 112.11(14) yes
F4 . C34 . F6 . 105.76(15) yes
F5 . C34 . F6 . 108.65(15) yes
C34 . C35 . C36 . 118.41(14) yes
C34 . C35 . O7 . 114.96(14) yes
C36 . C35 . O7 . 126.62(14) yes
C35 . C36 . C37 . 121.64(14) yes
C35 . C36 . C40 . 132.81(14) yes
C37 . C36 . C40 . 105.42(13) yes
C36 . C37 . C38 . 106.52(13) yes
C36 . C37 . O8 . 128.47(14) yes
C38 . C37 . O8 . 124.93(14) yes
C37 . C38 . C39 . 100.70(12) yes
C37 . C38 . C42 . 103.06(12) yes
C39 . C38 . C42 . 101.92(12) yes
C37 . C38 . C43 . 115.03(13) yes
C39 . C38 . C43 . 117.58(14) yes
C42 . C38 . C43 . 116.19(13) yes
C38 . C39 . C40 . 93.56(12) yes
C38 . C39 . C44 . 113.62(13) yes
C40 . C39 . C44 . 113.83(14) yes
C38 . C39 . C45 . 112.64(13) yes
C40 . C39 . C45 . 113.85(14) yes
C44 . C39 . C45 . 108.82(14) yes
C39 . C40 . C36 . 101.12(12) yes
C39 . C40 . C41 . 102.51(13) yes
C36 . C40 . C41 . 105.46(13) yes
C39 . C40 . H401 . 114.5 no
C36 . C40 . H401 . 114.8 no
C41 . C40 . H401 . 116.6 no
C40 . C41 . C42 . 102.47(13) yes
C40 . C41 . H412 . 111.7 no
C42 . C41 . H412 . 110.6 no
C40 . C41 . H411 . 114.2 no
C42 . C41 . H411 . 108.3 no
H412 . C41 . H411 . 109.4 no
C41 . C42 . C38 . 103.73(13) yes
C41 . C42 . H422 . 112.1 no
C38 . C42 . H422 . 111.5 no
C41 . C42 . H421 . 109.8 no
C38 . C42 . H421 . 112.2 no
H422 . C42 . H421 . 107.5 no
C38 . C43 . H431 . 110.0 no
C38 . C43 . H432 . 110.9 no
H431 . C43 . H432 . 106.9 no
C38 . C43 . H433 . 110.6 no
H431 . C43 . H433 . 110.3 no
H432 . C43 . H433 . 108.2 no
C39 . C44 . H442 . 107.8 no
C39 . C44 . H441 . 109.9 no
H442 . C44 . H441 . 109.5 no
C39 . C44 . H443 . 113.4 no
H442 . C44 . H443 . 107.1 no
H441 . C44 . H443 . 109.0 no
C39 . C45 . H453 . 108.3 no
C39 . C45 . H452 . 109.1 no
H453 . C45 . H452 . 111.2 no
C39 . C45 . H451 . 109.5 no
H453 . C45 . H451 . 109.9 no
H452 . C45 . H451 . 108.8 no
O9 . C46 . H461 . 111.3 no
O9 . C46 . H463 . 108.6 no
H461 . C46 . H463 . 109.8 no
O9 . C46 . H462 . 108.0 no
H461 . C46 . H462 . 110.6 no
H463 . C46 . H462 . 108.6 no
C9 . N1 . Zn1 . 118.34(10) yes
C9 . N1 . C8 . 116.36(13) yes
Zn1 . N1 . C8 . 125.09(11) yes
C11 . N2 . Zn1 . 118.01(10) yes
C11 . N2 . C12 . 115.96(13) yes
Zn1 . N2 . C12 . 125.95(11) yes
Dy1 . O1 . C1 . 125.03(10) yes
Y1 . O1 . C1 . 125.03(10) yes
Dy1 . O1 . C2 . 117.85(9) yes
Y1 . O1 . C2 . 117.85(9) yes
C1 . O1 . C2 . 117.08(13) yes
C7 . O2 . Dy1 . 122.12(9) yes
C7 . O2 . Zn1 . 125.36(9) yes
Dy1 . O2 . Zn1 . 104.98(4) yes
C7 . O2 . Y1 . 122.12(9) yes
Zn1 . O2 . Y1 . 104.98(4) yes
Dy1 . O3 . C14 . 120.14(9) yes
Dy1 . O3 . Zn1 . 104.11(4) yes
C14 . O3 . Zn1 . 123.74(9) yes
C14 . O3 . Y1 . 120.14(9) yes
Zn1 . O3 . Y1 . 104.11(4) yes
Dy1 . O4 . C19 . 125.20(10) yes
C19 . O4 . Y1 . 125.20(10) yes
Dy1 . O4 . C18 . 117.09(9) yes
C19 . O4 . C18 . 116.41(12) yes
Y1 . O4 . C18 . 117.09(9) yes
C23 . O5 . Dy1 . 134.28(10) yes
C23 . O5 . Y1 . 134.28(10) yes
Dy1 . O6 . C25 . 132.10(10) yes
Y1 . O6 . C25 . 132.10(10) yes
C35 . O7 . Dy1 . 136.13(10) yes
C35 . O7 . Y1 . 136.13(10) yes
Dy1 . O8 . C37 . 132.06(10) yes
Y1 . O8 . C37 . 132.06(10) yes
C46 . O9 . Dy1 . 132.90(10) yes
C46 . O9 . Y1 . 132.90(10) yes
C46 . O9 . H9 . 104.7 no
Dy1 . O9 . H9 . 119.1 no
Y1 . O9 . H9 . 119.1 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of SINTH/L**2   is  0.100E-01
  Minimum value of RATIO        is  -3.00
  Maximum value of SINTH/L**2   is    0.40000
;
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
