# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_1
_audit_block_doi                 10.5517/cc1jd3hj
_database_code_depnum_ccdc_archive 'CCDC 1411817'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-02-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C76 H62 Dy2 O14, 4(C H Cl3)'
_chemical_formula_sum            'C80 H66 Cl12 Dy2 O14'
_chemical_formula_weight         2001.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7531(9)
_cell_length_b                   13.8438(10)
_cell_length_c                   13.9872(7)
_cell_angle_alpha                102.801(6)
_cell_angle_beta                 91.679(5)
_cell_angle_gamma                108.946(7)
_cell_volume                     2086.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9270
_cell_measurement_theta_min      2.9016
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             994
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19528
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   58.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   64.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   49.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   38.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -48.00   49.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215   77.0000    0.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0099563000
_diffrn_orient_matrix_UB_12      -0.0090455000
_diffrn_orient_matrix_UB_13      0.0470034000
_diffrn_orient_matrix_UB_21      0.0549557000
_diffrn_orient_matrix_UB_22      0.0433928000
_diffrn_orient_matrix_UB_23      0.0100829000
_diffrn_orient_matrix_UB_31      -0.0316540000
_diffrn_orient_matrix_UB_32      0.0339997000
_diffrn_orient_matrix_UB_33      0.0206460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7914
_reflns_number_total             10517
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H25 of C25, H26 of C26, H11 of C11, H5 of C5, H38 of C38, H13 of C13, H21
  of C21, H27 of C27, H16 of C16, H3 of C3, H40 of C40, H24 of C24, H28 of C28,
  H37 of C37, H23 of C23, H4 of C4, H34 of C34, H31 of C31, H10 of C10, H22 of
  C22, H9 of C9, H36 of C36, H39 of C39, H12 of C12, H35 of C35, H20 of C20,
  H19 of C19
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H8A,H8B,H8C} of C8
2.a Ternary CH refined with riding coordinates:
 C40(H40), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C5(H5), C12(H12), C35(H35), C20(H20), C19(H19), C11(H11), C26(H26),
 C25(H25), C13(H13), C21(H21), C27(H27), C16(H16), C3(H3), C24(H24), C28(H28),
 C37(H37), C23(H23), C4(H4), C34(H34), C31(H31), C10(H10), C22(H22), C9(H9),
 C36(H36)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.452534(18) 0.066151(16) 0.406589(16) 0.03627(8) Uani 1 1 d . . .
Cl1 Cl 0.3990(5) 0.5634(4) 0.0603(4) 0.266(3) Uani 1 1 d . . .
Cl6 Cl 0.7829(3) 0.1234(3) 0.0447(2) 0.1543(12) Uani 1 1 d . . .
Cl4 Cl 0.6745(4) 0.2706(5) 0.1412(3) 0.250(2) Uani 1 1 d . . .
Cl2 Cl 0.3433(4) 0.6995(3) 0.2262(3) 0.1996(17) Uani 1 1 d . . .
Cl5 Cl 0.8903(5) 0.3401(3) 0.0575(4) 0.214(2) Uani 1 1 d . . .
Cl3 Cl 0.1798(4) 0.5023(3) 0.1353(3) 0.1994(17) Uani 1 1 d . . .
O4 O 0.2842(3) -0.0812(3) 0.3435(2) 0.0457(8) Uani 1 1 d . . .
O5 O 0.3595(3) 0.1013(3) 0.2798(2) 0.0461(8) Uani 1 1 d . . .
C38 C 0.6132(6) 0.5146(5) 0.5882(5) 0.0747(19) Uani 1 1 d . . .
H38 H 0.6785 0.5313 0.5516 0.090 Uiso 1 1 calc R . .
O3 O 0.2577(3) 0.0880(3) 0.4937(2) 0.0477(8) Uani 1 1 d . . .
C5 C 0.3011(5) 0.0890(5) 0.7884(4) 0.0617(15) Uani 1 1 d . . .
H5 H 0.3125 0.0886 0.8544 0.074 Uiso 1 1 calc R . .
O6 O 0.4862(3) 0.2362(3) 0.4905(3) 0.0492(8) Uani 1 1 d . . .
C12 C -0.0730(6) -0.3572(5) 0.1985(6) 0.082(2) Uani 1 1 d . . .
H12 H -0.1244 -0.3972 0.1415 0.098 Uiso 1 1 calc R . .
C35 C 0.4243(7) 0.4686(8) 0.7007(7) 0.129(4) Uani 1 1 d . . .
H35 H 0.3618 0.4522 0.7400 0.155 Uiso 1 1 calc R . .
O2 O 0.4778(3) 0.0379(3) 0.7472(2) 0.0477(8) Uani 1 1 d . . .
C20 C 0.1184(7) 0.1613(6) 0.0385(5) 0.077(2) Uani 1 1 d . . .
H20 H 0.0422 0.1530 0.0101 0.093 Uiso 1 1 calc R . .
C19 C 0.1297(5) 0.1009(5) 0.1023(4) 0.0603(15) Uani 1 1 d . . .
H19 H 0.0613 0.0506 0.1152 0.072 Uiso 1 1 calc R . .
C11 C -0.0854(6) -0.3897(5) 0.2829(6) 0.086(2) Uani 1 1 d . . .
H11 H -0.1456 -0.4527 0.2836 0.103 Uiso 1 1 calc R . .
O7 O 0.6421(3) 0.1642(2) 0.3830(3) 0.0487(8) Uani 1 1 d . . .
C18 C 0.2420(5) 0.1148(4) 0.1469(4) 0.0441(11) Uani 1 1 d . . .
C26 C 1.0638(6) 0.3088(6) 0.3133(5) 0.077(2) Uani 1 1 d . . .
H26 H 1.1387 0.3190 0.2893 0.092 Uiso 1 1 calc R . .
C25 C 0.9901(5) 0.2093(5) 0.3134(5) 0.0649(16) Uani 1 1 d . . .
H25 H 1.0153 0.1521 0.2901 0.078 Uiso 1 1 calc R . .
C13 C 0.0166(5) -0.2637(4) 0.1975(4) 0.0593(14) Uani 1 1 d . . .
H13 H 0.0253 -0.2407 0.1396 0.071 Uiso 1 1 calc R . .
C1 C 0.1775(6) 0.1347(6) 0.4599(5) 0.080(2) Uani 1 1 d . . .
H1A H 0.1988 0.2064 0.4973 0.119 Uiso 1 1 calc R . .
H1B H 0.0959 0.0961 0.4684 0.119 Uiso 1 1 calc R . .
H1C H 0.1838 0.1332 0.3914 0.119 Uiso 1 1 calc R . .
C21 C 0.2197(8) 0.2338(6) 0.0170(5) 0.086(2) Uani 1 1 d . . .
H21 H 0.2118 0.2738 -0.0266 0.103 Uiso 1 1 calc R . .
C27 C 1.0272(6) 0.3942(6) 0.3489(5) 0.0725(18) Uani 1 1 d . . .
H27 H 1.0772 0.4618 0.3490 0.087 Uiso 1 1 calc R . .
C33 C 0.5474(5) 0.4105(4) 0.5815(4) 0.0605(16) Uani 1 1 d . . .
C16 C 0.1787(4) -0.0406(4) 0.2207(4) 0.0472(12) Uani 1 1 d . . .
H16 H 0.1088 -0.0658 0.1767 0.057 Uiso 1 1 calc R . .
C3 C 0.1873(5) 0.1153(5) 0.6571(4) 0.0613(15) Uani 1 1 d . . .
H3 H 0.1231 0.1332 0.6353 0.074 Uiso 1 1 calc R . .
O1 O 0.4375(3) 0.0374(2) 0.5613(2) 0.0362(7) Uani 1 1 d . . .
C40 C 0.8047(8) 0.2507(8) 0.1137(6) 0.113(3) Uani 1 1 d . . .
H40 H 0.8510 0.2598 0.1765 0.136 Uiso 1 1 calc R . .
C24 C 0.8777(5) 0.1938(4) 0.3482(4) 0.0506(12) Uani 1 1 d . . .
H24 H 0.8280 0.1260 0.3479 0.061 Uiso 1 1 calc R . .
C28 C 0.9152(5) 0.3781(5) 0.3846(4) 0.0614(15) Uani 1 1 d . . .
H28 H 0.8914 0.4358 0.4097 0.074 Uiso 1 1 calc R . .
C6 C 0.3786(5) 0.0643(4) 0.7230(4) 0.0449(11) Uani 1 1 d . . .
C14 C 0.0931(4) -0.2045(4) 0.2811(4) 0.0441(11) Uani 1 1 d . . .
C37 C 0.5839(7) 0.5951(6) 0.6486(6) 0.096(3) Uani 1 1 d . . .
H37 H 0.6281 0.6651 0.6514 0.116 Uiso 1 1 calc R . .
C23 C 0.3410(6) 0.1874(5) 0.1231(4) 0.0687(18) Uani 1 1 d . . .
H23 H 0.4176 0.1965 0.1513 0.082 Uiso 1 1 calc R . .
C17 C 0.2626(4) 0.0569(4) 0.2202(3) 0.0394(10) Uani 1 1 d . . .
C29 C 0.8385(4) 0.2779(4) 0.3835(4) 0.0451(11) Uani 1 1 d . . .
C4 C 0.2052(6) 0.1147(5) 0.7532(5) 0.0709(18) Uani 1 1 d . . .
H4 H 0.1523 0.1318 0.7966 0.085 Uiso 1 1 calc R . .
C32 C 0.5748(5) 0.3226(4) 0.5156(4) 0.0491(12) Uani 1 1 d . . .
C34 C 0.4529(6) 0.3876(6) 0.6368(6) 0.085(2) Uani 1 1 d . . .
H34 H 0.4068 0.3177 0.6323 0.102 Uiso 1 1 calc R . .
C31 C 0.6871(5) 0.3357(4) 0.4827(4) 0.0538(13) Uani 1 1 d . . .
H31 H 0.7475 0.4009 0.5056 0.065 Uiso 1 1 calc R . .
C10 C -0.0102(6) -0.3312(6) 0.3683(6) 0.086(2) Uani 1 1 d . . .
H10 H -0.0206 -0.3534 0.4265 0.103 Uiso 1 1 calc R . .
C2 C 0.2648(4) 0.0891(4) 0.5913(4) 0.0448(11) Uani 1 1 d . . .
C15 C 0.1928(4) -0.1037(4) 0.2832(3) 0.0391(10) Uani 1 1 d . . .
C22 C 0.3302(8) 0.2471(6) 0.0588(5) 0.093(3) Uani 1 1 d . . .
H22 H 0.3986 0.2962 0.0443 0.112 Uiso 1 1 calc R . .
C9 C 0.0795(5) -0.2402(5) 0.3658(4) 0.0605(15) Uani 1 1 d . . .
H9 H 0.1324 -0.2016 0.4223 0.073 Uiso 1 1 calc R . .
C7 C 0.3626(4) 0.0636(3) 0.6250(4) 0.0391(10) Uani 1 1 d . . .
C30 C 0.7157(4) 0.2575(4) 0.4173(4) 0.0427(11) Uani 1 1 d . . .
C8 C 0.5139(7) 0.0537(6) 0.8468(4) 0.085(2) Uani 1 1 d . . .
H8A H 0.4572 0.0014 0.8730 0.128 Uiso 1 1 calc R . .
H8B H 0.5167 0.1225 0.8818 0.128 Uiso 1 1 calc R . .
H8C H 0.5928 0.0480 0.8541 0.128 Uiso 1 1 calc R . .
C36 C 0.4887(8) 0.5705(7) 0.7043(8) 0.130(4) Uani 1 1 d . . .
H36 H 0.4684 0.6242 0.7447 0.156 Uiso 1 1 calc R . .
C39 C 0.3293(9) 0.5727(8) 0.1634(8) 0.125(3) Uani 1 1 d . . .
H39 H 0.3633 0.5413 0.2082 0.150 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8347(5) 2_656 ?
Dy1 O4 2.310(3) . ?
Dy1 O5 2.279(3) . ?
Dy1 O3 2.696(3) . ?
Dy1 O6 2.284(3) . ?
Dy1 O2 2.621(3) 2_656 ?
Dy1 O7 2.279(3) . ?
Dy1 O1 2.288(3) . ?
Dy1 O1 2.320(3) 2_656 ?
Cl1 C39 1.681(10) . ?
Cl6 C40 1.744(10) . ?
Cl4 C40 1.682(8) . ?
Cl2 C39 1.732(10) . ?
Cl5 C40 1.683(9) . ?
Cl3 C39 1.694(10) . ?
O4 C15 1.256(5) . ?
O5 C17 1.277(5) . ?
C38 H38 0.9300 . ?
C38 C33 1.377(8) . ?
C38 C37 1.386(9) . ?
O3 C1 1.428(6) . ?
O3 C2 1.361(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(7) . ?
C5 C4 1.395(8) . ?
O6 C32 1.274(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.350(10) . ?
C12 C13 1.381(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.409(9) . ?
C35 C36 1.356(13) . ?
O2 Dy1 2.621(3) 2_656 ?
O2 C6 1.384(6) . ?
O2 C8 1.393(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(8) . ?
C20 C21 1.376(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(10) . ?
O7 C30 1.273(6) . ?
C18 C23 1.372(7) . ?
C18 C17 1.493(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.369(9) . ?
C26 C27 1.383(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.347(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(8) . ?
C33 C32 1.486(7) . ?
C33 C34 1.365(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C15 1.407(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(8) . ?
C3 C2 1.387(7) . ?
O1 Dy1 2.320(3) 2_656 ?
O1 C7 1.344(5) . ?
C40 H40 0.9800 . ?
C24 H24 0.9300 . ?
C24 C29 1.385(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C6 C7 1.375(7) . ?
C14 C15 1.496(6) . ?
C14 C9 1.376(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.378(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(8) . ?
C29 C30 1.490(7) . ?
C4 H4 0.9300 . ?
C32 C31 1.380(7) . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.391(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.363(8) . ?
C2 C7 1.405(6) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C36 H36 0.9300 . ?
C39 H39 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 Dy1 91.35(8) . 2_656 ?
O4 Dy1 O3 69.92(11) . . ?
O4 Dy1 O2 75.90(12) . 2_656 ?
O4 Dy1 O1 91.19(11) . 2_656 ?
O5 Dy1 Dy1 164.79(8) . 2_656 ?
O5 Dy1 O4 73.61(11) . . ?
O5 Dy1 O3 81.89(11) . . ?
O5 Dy1 O6 87.14(12) . . ?
O5 Dy1 O2 78.26(11) . 2_656 ?
O5 Dy1 O1 145.22(12) . . ?
O5 Dy1 O1 141.73(11) . 2_656 ?
O3 Dy1 Dy1 95.21(7) . 2_656 ?
O6 Dy1 Dy1 105.72(9) . 2_656 ?
O6 Dy1 O4 135.72(12) . . ?
O6 Dy1 O3 68.09(11) . . ?
O6 Dy1 O2 139.32(12) . 2_656 ?
O6 Dy1 O1 125.14(11) . 2_656 ?
O6 Dy1 O1 82.56(12) . . ?
O2 Dy1 Dy1 96.22(7) 2_656 2_656 ?
O2 Dy1 O3 144.11(11) 2_656 . ?
O7 Dy1 Dy1 97.31(9) . 2_656 ?
O7 Dy1 O4 146.40(12) . . ?
O7 Dy1 O5 94.25(13) . . ?
O7 Dy1 O3 140.61(11) . . ?
O7 Dy1 O6 72.58(11) . . ?
O7 Dy1 O2 70.94(11) . 2_656 ?
O7 Dy1 O1 79.14(11) . 2_656 ?
O7 Dy1 O1 113.85(12) . . ?
O1 Dy1 Dy1 33.40(7) 2_656 2_656 ?
O1 Dy1 Dy1 33.93(7) . 2_656 ?
O1 Dy1 O4 91.05(11) . . ?
O1 Dy1 O3 63.43(10) . . ?
O1 Dy1 O3 126.25(10) 2_656 . ?
O1 Dy1 O2 128.91(10) . 2_656 ?
O1 Dy1 O2 63.88(10) 2_656 2_656 ?
O1 Dy1 O1 67.34(12) . 2_656 ?
C15 O4 Dy1 135.7(3) . . ?
C17 O5 Dy1 137.6(3) . . ?
C33 C38 H38 119.4 . . ?
C33 C38 C37 121.2(7) . . ?
C37 C38 H38 119.4 . . ?
C1 O3 Dy1 125.1(3) . . ?
C2 O3 Dy1 113.7(3) . . ?
C2 O3 C1 117.0(4) . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C4 118.2(5) . . ?
C4 C5 H5 120.9 . . ?
C32 O6 Dy1 137.8(3) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(7) . . ?
C13 C12 H12 120.3 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.5(8) . . ?
C6 O2 Dy1 112.6(3) . 2_656 ?
C6 O2 C8 117.8(4) . . ?
C8 O2 Dy1 128.7(3) . 2_656 ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C30 O7 Dy1 137.3(3) . . ?
C19 C18 C17 124.1(5) . . ?
C23 C18 C19 117.9(5) . . ?
C23 C18 C17 117.9(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C38 C33 C32 122.4(6) . . ?
C34 C33 C38 118.6(6) . . ?
C34 C33 C32 119.0(5) . . ?
C17 C16 H16 117.8 . . ?
C17 C16 C15 124.3(5) . . ?
C15 C16 H16 117.8 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
Dy1 O1 Dy1 112.66(12) . 2_656 ?
C7 O1 Dy1 120.8(3) . 2_656 ?
C7 O1 Dy1 126.1(3) . . ?
Cl6 C40 H40 106.9 . . ?
Cl4 C40 Cl6 113.0(6) . . ?
Cl4 C40 Cl5 112.4(6) . . ?
Cl4 C40 H40 106.9 . . ?
Cl5 C40 Cl6 110.4(4) . . ?
Cl5 C40 H40 106.9 . . ?
C25 C24 H24 119.5 . . ?
C29 C24 C25 121.0(5) . . ?
C29 C24 H24 119.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C5 C6 O2 124.8(5) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 O2 113.5(4) . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 C9 118.8(5) . . ?
C9 C14 C15 118.6(5) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.4(8) . . ?
C36 C37 H37 120.3 . . ?
C18 C23 H23 119.1 . . ?
C18 C23 C22 121.9(6) . . ?
C22 C23 H23 119.1 . . ?
O5 C17 C18 116.6(4) . . ?
O5 C17 C16 123.4(4) . . ?
C16 C17 C18 120.0(4) . . ?
C24 C29 C28 118.2(5) . . ?
C24 C29 C30 119.3(5) . . ?
C28 C29 C30 122.5(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
O6 C32 C33 114.8(5) . . ?
O6 C32 C31 123.3(5) . . ?
C31 C32 C33 121.9(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C32 C31 H31 117.9 . . ?
C32 C31 C30 124.2(5) . . ?
C30 C31 H31 117.9 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
O3 C2 C3 125.7(5) . . ?
O3 C2 C7 114.6(4) . . ?
C3 C2 C7 119.7(5) . . ?
O4 C15 C16 124.6(4) . . ?
O4 C15 C14 115.9(4) . . ?
C16 C15 C14 119.5(4) . . ?
C21 C22 C23 119.5(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C14 C9 H9 119.4 . . ?
C10 C9 C14 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
O1 C7 C6 121.2(4) . . ?
O1 C7 C2 119.9(4) . . ?
C6 C7 C2 118.9(4) . . ?
O7 C30 C29 114.9(4) . . ?
O7 C30 C31 123.9(5) . . ?
C31 C30 C29 121.2(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
Cl1 C39 Cl2 115.4(6) . . ?
Cl1 C39 Cl3 109.5(7) . . ?
Cl1 C39 H39 108.0 . . ?
Cl2 C39 H39 108.0 . . ?
Cl3 C39 Cl2 107.9(5) . . ?
Cl3 C39 H39 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 Dy1 O4 C15 172.0(4) 2_656 . . . ?
Dy1 Dy1 O5 C17 13.2(7) 2_656 . . . ?
Dy1 Dy1 O3 C1 179.6(5) 2_656 . . . ?
Dy1 Dy1 O3 C2 23.7(3) 2_656 . . . ?
Dy1 Dy1 O6 C32 82.5(5) 2_656 . . . ?
Dy1 Dy1 O7 C30 -94.8(5) 2_656 . . . ?
Dy1 Dy1 O1 C7 -171.6(4) 2_656 . . . ?
Dy1 O4 C15 C16 11.5(8) . . . . ?
Dy1 O4 C15 C14 -167.5(3) . . . . ?
Dy1 O5 C17 C18 -179.8(3) . . . . ?
Dy1 O5 C17 C16 -0.3(8) . . . . ?
Dy1 O3 C2 C3 169.5(4) . . . . ?
Dy1 O3 C2 C7 -8.8(5) . . . . ?
Dy1 O6 C32 C33 -173.7(4) . . . . ?
Dy1 O6 C32 C31 8.0(9) . . . . ?
Dy1 O2 C6 C5 159.1(4) 2_656 . . . ?
Dy1 O2 C6 C7 -20.6(5) 2_656 . . . ?
Dy1 O7 C30 C29 172.7(3) . . . . ?
Dy1 O7 C30 C31 -6.3(8) . . . . ?
Dy1 O1 C7 C6 23.5(5) 2_656 . . . ?
Dy1 O1 C7 C6 -165.5(3) . . . . ?
Dy1 O1 C7 C2 -155.4(3) 2_656 . . . ?
Dy1 O1 C7 C2 15.6(6) . . . . ?
O4 Dy1 O5 C17 4.6(4) . . . . ?
O4 Dy1 O3 C1 -90.8(5) . . . . ?
O4 Dy1 O3 C2 113.2(3) . . . . ?
O4 Dy1 O6 C32 -168.6(5) . . . . ?
O4 Dy1 O7 C30 161.5(4) . . . . ?
O4 Dy1 O1 Dy1 90.84(14) . . . 2_656 ?
O4 Dy1 O1 C7 -80.8(3) . . . . ?
O5 Dy1 O4 C15 -10.3(4) . . . . ?
O5 Dy1 O3 C1 -15.4(5) . . . . ?
O5 Dy1 O3 C2 -171.3(3) . . . . ?
O5 Dy1 O6 C32 -105.7(5) . . . . ?
O5 Dy1 O7 C30 95.1(5) . . . . ?
O5 Dy1 O1 Dy1 152.92(15) . . . 2_656 ?
O5 Dy1 O1 C7 -18.7(4) . . . . ?
C38 C33 C32 O6 -156.5(6) . . . . ?
C38 C33 C32 C31 21.8(9) . . . . ?
C38 C33 C34 C35 -1.0(11) . . . . ?
C38 C37 C36 C35 0.3(15) . . . . ?
O3 Dy1 O4 C15 76.9(5) . . . . ?
O3 Dy1 O5 C17 -66.8(5) . . . . ?
O3 Dy1 O6 C32 171.9(5) . . . . ?
O3 Dy1 O7 C30 12.7(6) . . . . ?
O3 Dy1 O1 Dy1 157.70(17) . . . 2_656 ?
O3 Dy1 O1 C7 -13.9(3) . . . . ?
O3 C2 C7 O1 -2.2(6) . . . . ?
O3 C2 C7 C6 178.9(4) . . . . ?
C5 C6 C7 O1 -178.7(5) . . . . ?
C5 C6 C7 C2 0.2(7) . . . . ?
O6 Dy1 O4 C15 57.6(5) . . . . ?
O6 Dy1 O5 C17 -135.0(5) . . . . ?
O6 Dy1 O3 C1 74.8(5) . . . . ?
O6 Dy1 O3 C2 -81.2(3) . . . . ?
O6 Dy1 O7 C30 9.4(5) . . . . ?
O6 Dy1 O1 Dy1 -133.12(14) . . . 2_656 ?
O6 Dy1 O1 C7 55.2(3) . . . . ?
O6 C32 C31 C30 1.4(9) . . . . ?
C12 C11 C10 C9 -1.5(12) . . . . ?
C12 C13 C14 C15 179.0(5) . . . . ?
C12 C13 C14 C9 0.5(9) . . . . ?
O2 Dy1 O4 C15 -92.0(5) 2_656 . . . ?
O2 Dy1 O5 C17 83.2(5) 2_656 . . . ?
O2 Dy1 O3 C1 -72.2(5) 2_656 . . . ?
O2 Dy1 O3 C2 131.9(3) 2_656 . . . ?
O2 Dy1 O6 C32 -37.5(6) 2_656 . . . ?
O2 Dy1 O7 C30 171.1(5) 2_656 . . . ?
O2 Dy1 O1 Dy1 18.20(19) 2_656 . . 2_656 ?
O2 Dy1 O1 C7 -153.4(3) 2_656 . . . ?
O2 C6 C7 O1 1.1(6) . . . . ?
O2 C6 C7 C2 180.0(4) . . . . ?
C20 C19 C18 C23 -2.2(9) . . . . ?
C20 C19 C18 C17 177.1(6) . . . . ?
C20 C21 C22 C23 0.1(13) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C19 C18 C23 C22 1.6(10) . . . . ?
C19 C18 C17 O5 -155.9(5) . . . . ?
C19 C18 C17 C16 24.5(8) . . . . ?
C11 C12 C13 C14 0.3(11) . . . . ?
C11 C10 C9 C14 2.3(11) . . . . ?
O7 Dy1 O4 C15 -82.7(5) . . . . ?
O7 Dy1 O5 C17 152.7(5) . . . . ?
O7 Dy1 O3 C1 71.4(5) . . . . ?
O7 Dy1 O3 C2 -84.5(3) . . . . ?
O7 Dy1 O6 C32 -10.4(5) . . . . ?
O7 Dy1 O1 Dy1 -65.94(15) . . . 2_656 ?
O7 Dy1 O1 C7 122.4(3) . . . . ?
C18 C23 C22 C21 -0.6(12) . . . . ?
C26 C25 C24 C29 -0.2(9) . . . . ?
C26 C27 C28 C29 -1.2(10) . . . . ?
C25 C26 C27 C28 0.0(10) . . . . ?
C25 C24 C29 C28 -1.0(8) . . . . ?
C25 C24 C29 C30 178.1(5) . . . . ?
C13 C12 C11 C10 0.2(12) . . . . ?
C13 C14 C15 O4 -150.1(5) . . . . ?
C13 C14 C15 C16 30.8(7) . . . . ?
C13 C14 C9 C10 -1.9(9) . . . . ?
C1 O3 C2 C3 11.4(8) . . . . ?
C1 O3 C2 C7 -166.8(5) . . . . ?
C21 C20 C19 C18 1.8(10) . . . . ?
C27 C26 C25 C24 0.7(10) . . . . ?
C27 C28 C29 C24 1.7(9) . . . . ?
C27 C28 C29 C30 -177.4(5) . . . . ?
C33 C38 C37 C36 1.3(12) . . . . ?
C33 C32 C31 C30 -176.8(5) . . . . ?
C3 C2 C7 O1 179.5(5) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
O1 Dy1 O4 C15 138.0(5) . . . . ?
O1 Dy1 O4 C15 -154.6(5) 2_656 . . . ?
O1 Dy1 O5 C17 74.9(5) 2_656 . . . ?
O1 Dy1 O5 C17 -62.4(5) . . . . ?
O1 Dy1 O3 C1 167.4(5) . . . . ?
O1 Dy1 O3 C1 -166.9(4) 2_656 . . . ?
O1 Dy1 O3 C2 11.4(3) . . . . ?
O1 Dy1 O3 C2 37.1(3) 2_656 . . . ?
O1 Dy1 O6 C32 52.1(6) 2_656 . . . ?
O1 Dy1 O6 C32 107.6(5) . . . . ?
O1 Dy1 O7 C30 -123.0(5) 2_656 . . . ?
O1 Dy1 O7 C30 -63.9(5) . . . . ?
O1 Dy1 O1 Dy1 0.0 2_656 . . 2_656 ?
O1 Dy1 O1 C7 -171.6(4) 2_656 . . . ?
C24 C29 C30 O7 -21.4(7) . . . . ?
C24 C29 C30 C31 157.7(5) . . . . ?
C28 C29 C30 O7 157.7(5) . . . . ?
C28 C29 C30 C31 -23.3(8) . . . . ?
C6 C5 C4 C3 0.3(10) . . . . ?
C37 C38 C33 C32 178.5(6) . . . . ?
C37 C38 C33 C34 -0.9(10) . . . . ?
C23 C18 C17 O5 23.3(7) . . . . ?
C23 C18 C17 C16 -156.2(5) . . . . ?
C17 C18 C23 C22 -177.7(6) . . . . ?
C17 C16 C15 O4 -2.5(8) . . . . ?
C17 C16 C15 C14 176.5(5) . . . . ?
C4 C5 C6 O2 179.6(5) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C4 C3 C2 O3 -179.1(5) . . . . ?
C4 C3 C2 C7 -0.9(9) . . . . ?
C32 C33 C34 C35 179.6(7) . . . . ?
C32 C31 C30 O7 -2.1(9) . . . . ?
C32 C31 C30 C29 178.9(5) . . . . ?
C34 C35 C36 C37 -2.1(16) . . . . ?
C34 C33 C32 O6 22.8(8) . . . . ?
C34 C33 C32 C31 -158.8(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C15 C16 C17 O5 -2.9(8) . . . . ?
C15 C16 C17 C18 176.6(5) . . . . ?
C15 C14 C9 C10 179.6(6) . . . . ?
C9 C14 C15 O4 28.3(7) . . . . ?
C9 C14 C15 C16 -150.7(5) . . . . ?
C8 O2 C6 C5 -11.0(8) . . . . ?
C8 O2 C6 C7 169.3(5) . . . . ?
C36 C35 C34 C33 2.5(15) . . . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1413255'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             15-01-06
_chemical_formula_sum            'C80 H66 Cl12 O14 Y2'
_chemical_formula_weight         1854.550
_refine_ls_R_factor_all          0.104
_cell_length_a                   11.7403(7)
_cell_length_b                   13.8267(8)
_cell_length_c                   13.9874(9)
_cell_angle_alpha                103.008(5)
_cell_angle_beta                 92.037(5)
_cell_angle_gamma                108.773(5)
_cell_volume                     2080.2(2)
_cell_formula_units_Z            1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Y ? 1.200
Cl ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Y1 Y 0.5473(0) 0.4345(0) 0.0932(0) 1.000 ? ? ? d Uani 0.03562(13)
Cl5 Cl 0.6582(3) 0.8010(2) 0.2727(3) 1.000 ? ? ? d Uani 0.1870(14)
Cl3 Cl 0.2172(2) 0.3789(2) 0.4534(2) 1.000 ? ? ? d Uani 0.1466(9)
Cl6 Cl 0.8227(3) 1.0003(3) 0.3663(3) 1.000 ? ? ? d Uani 0.1870(13)
O4 O 0.3589(3) 0.3366(2) 0.1169(2) 1.000 ? ? ? d Uani 0.0475(7)
Cl2 Cl 0.1136(4) 0.1625(3) 0.4463(3) 1.000 ? ? ? d Uani 0.2101(17)
O2 O 0.4378(2) 0.5375(2) 0.0611(2) 1.000 ? ? ? d Uani 0.0364(6)
Cl4 Cl 0.6028(4) 0.9389(4) 0.4401(3) 1.000 ? ? ? d Uani 0.241(2)
O7 O 0.6397(2) 0.3995(2) 0.2200(2) 1.000 ? ? ? d Uani 0.0447(7)
O1 O 0.4794(3) 0.5383(2) 0.2463(2) 1.000 ? ? ? d Uani 0.0476(7)
O6 O 0.7154(2) 0.5812(2) 0.1550(2) 1.000 ? ? ? d Uani 0.0437(7)
O3 O 0.7418(3) 0.4118(2) 0.0080(2) 1.000 ? ? ? d Uani 0.0484(7)
O5 O 0.5140(3) 0.2657(2) 0.0094(2) 1.000 ? ? ? d Uani 0.0500(8)
Cl1 Cl 0.3273(3) 0.2319(4) 0.3596(3) 1.000 ? ? ? d Uani 0.238(2)
C2 C 0.3795(4) 0.5649(3) 0.2219(3) 1.000 ? ? ? d Uani 0.0451(10)
C7 C 0.3628(3) 0.5636(3) 0.1236(3) 1.000 ? ? ? d Uani 0.0383(9)
C29 C 0.7571(4) 0.3859(3) 0.3522(3) 1.000 ? ? ? d Uani 0.0433(10)
C33 C 0.9069(4) 0.7047(3) 0.2187(3) 1.000 ? ? ? d Uani 0.0444(10)
C30 C 0.7374(4) 0.4440(3) 0.2788(3) 1.000 ? ? ? d Uani 0.0400(9)
C17 C 0.2853(4) 0.2440(3) 0.0834(3) 1.000 ? ? ? d Uani 0.0408(9)
C38 C 0.9848(4) 0.7646(4) 0.3028(4) 1.000 ? ? ? d Uani 0.0592(13)
H38 H 0.9767 0.7423 0.3609 1.000 ? ? ? calc Uiso 0.07100
C3 C 0.3023(5) 0.5902(4) 0.2870(4) 1.000 ? ? ? d Uani 0.0605(13)
H3 H 0.3148 0.5911 0.3533 1.000 ? ? ? calc Uiso 0.07300
C6 C 0.2659(4) 0.5902(3) 0.0909(3) 1.000 ? ? ? d Uani 0.0437(10)
C32 C 0.8077(4) 0.6045(3) 0.2161(3) 1.000 ? ? ? d Uani 0.0399(9)
C24 C 0.6580(5) 0.3134(4) 0.3754(4) 1.000 ? ? ? d Uani 0.0655(15)
H24 H 0.5813 0.3033 0.3462 1.000 ? ? ? calc Uiso 0.07900
C23 C 0.1230(4) 0.3068(4) 0.1520(3) 1.000 ? ? ? d Uani 0.0499(11)
H23 H 0.1725 0.3748 0.1528 1.000 ? ? ? calc Uiso 0.06000
C18 C 0.1622(4) 0.2224(3) 0.1162(3) 1.000 ? ? ? d Uani 0.0445(10)
C31 C 0.8218(4) 0.5412(3) 0.2785(3) 1.000 ? ? ? d Uani 0.0462(10)
H31 H 0.8922 0.5661 0.3224 1.000 ? ? ? calc Uiso 0.05500
C15 C 0.4266(4) 0.1787(3) -0.0144(4) 1.000 ? ? ? d Uani 0.0467(10)
C13 C 0.3869(5) -0.0147(4) -0.0884(5) 1.000 ? ? ? d Uani 0.0741(17)
H13 H 0.3218 -0.0318 -0.0520 1.000 ? ? ? calc Uiso 0.08900
C4 C 0.2062(5) 0.6141(5) 0.2521(4) 1.000 ? ? ? d Uani 0.0698(15)
H4 H 0.1528 0.6301 0.2954 1.000 ? ? ? calc Uiso 0.08400
C16 C 0.3138(4) 0.1651(3) 0.0175(4) 1.000 ? ? ? d Uani 0.0524(12)
H16 H 0.2534 0.0997 -0.0062 1.000 ? ? ? calc Uiso 0.06300
C5 C 0.1876(4) 0.6150(4) 0.1553(4) 1.000 ? ? ? d Uani 0.0580(13)
H5 H 0.1227 0.6321 0.1331 1.000 ? ? ? calc Uiso 0.07000
C37 C 1.0746(5) 0.8574(4) 0.3012(5) 1.000 ? ? ? d Uani 0.0793(18)
H37 H 1.1271 0.8970 0.3581 1.000 ? ? ? calc Uiso 0.09500
C14 C 0.4519(4) 0.0897(4) -0.0814(4) 1.000 ? ? ? d Uani 0.0571(13)
C22 C 0.0117(4) 0.2912(5) 0.1866(4) 1.000 ? ? ? d Uani 0.0615(13)
H22 H -0.0137 0.3485 0.2100 1.000 ? ? ? calc Uiso 0.07400
C1 C 0.5162(6) 0.5555(6) 0.3481(4) 1.000 ? ? ? d Uani 0.085(2)
H1A H 0.4589 0.5042 0.3746 1.000 ? ? ? calc Uiso 0.12800
H1B H 0.5199 0.6250 0.3826 1.000 ? ? ? calc Uiso 0.12800
H1C H 0.5947 0.5490 0.3562 1.000 ? ? ? calc Uiso 0.12800
C19 C 0.0865(4) 0.1222(4) 0.1159(4) 1.000 ? ? ? d Uani 0.0591(12)
H19 H 0.1107 0.0644 0.0917 1.000 ? ? ? calc Uiso 0.07100
C8 C 0.8217(5) 0.3644(5) 0.0411(4) 1.000 ? ? ? d Uani 0.0781(18)
H8A H 0.8092 0.3584 0.1072 1.000 ? ? ? calc Uiso 0.11700
H8B H 0.9040 0.4073 0.0399 1.000 ? ? ? calc Uiso 0.11700
H8C H 0.8058 0.2955 -0.0017 1.000 ? ? ? calc Uiso 0.11700
C21 C -0.0616(5) 0.1918(5) 0.1866(4) 1.000 ? ? ? d Uani 0.0740(16)
H21 H -0.1364 0.1816 0.2105 1.000 ? ? ? calc Uiso 0.08900
C20 C -0.0250(5) 0.1071(5) 0.1514(4) 1.000 ? ? ? d Uani 0.0727(16)
H20 H -0.0750 0.0395 0.1513 1.000 ? ? ? calc Uiso 0.08700
C36 C 1.0865(5) 0.8908(5) 0.2181(6) 1.000 ? ? ? d Uani 0.089(2)
H36 H 1.1459 0.9544 0.2181 1.000 ? ? ? calc Uiso 0.10600
C28 C 0.8706(5) 0.3995(4) 0.3969(4) 1.000 ? ? ? d Uani 0.0589(13)
H28 H 0.9396 0.4489 0.3839 1.000 ? ? ? calc Uiso 0.07100
C25 C 0.6695(6) 0.2553(5) 0.4411(5) 1.000 ? ? ? d Uani 0.086(2)
H25 H 0.6010 0.2078 0.4568 1.000 ? ? ? calc Uiso 0.10300
C26 C 0.7811(7) 0.2675(5) 0.4828(4) 1.000 ? ? ? d Uani 0.0807(18)
H26 H 0.7894 0.2273 0.5260 1.000 ? ? ? calc Uiso 0.09700
C34 C 0.9199(4) 0.7395(4) 0.1333(4) 1.000 ? ? ? d Uani 0.0597(13)
H34 H 0.8670 0.7006 0.0765 1.000 ? ? ? calc Uiso 0.07200
C40 C 0.1961(7) 0.2499(7) 0.3867(5) 1.000 ? ? ? d Uani 0.109(3)
H40 H 0.1481 0.2381 0.3237 1.000 ? ? ? calc Uiso 0.13100
C9 C 0.5474(5) 0.1137(5) -0.1368(5) 1.000 ? ? ? d Uani 0.084(2)
H9 H 0.5928 0.1838 -0.1318 1.000 ? ? ? calc Uiso 0.10100
C12 C 0.4175(6) -0.0948(5) -0.1493(6) 1.000 ? ? ? d Uani 0.095(2)
H12 H 0.3741 -0.1652 -0.1532 1.000 ? ? ? calc Uiso 0.11400
C39 C 0.6721(8) 0.9283(7) 0.3352(7) 1.000 ? ? ? d Uani 0.118(3)
H39 H 0.6381 0.9596 0.2902 1.000 ? ? ? calc Uiso 0.14200
C10 C 0.5765(6) 0.0339(6) -0.2001(6) 1.000 ? ? ? d Uani 0.119(3)
H10 H 0.6386 0.0501 -0.2394 1.000 ? ? ? calc Uiso 0.14300
C27 C 0.8798(6) 0.3384(5) 0.4614(4) 1.000 ? ? ? d Uani 0.0770(17)
H27 H 0.9560 0.3465 0.4904 1.000 ? ? ? calc Uiso 0.09200
C35 C 1.0109(5) 0.8314(5) 0.1320(5) 1.000 ? ? ? d Uani 0.085(2)
H35 H 1.0216 0.8534 0.0738 1.000 ? ? ? calc Uiso 0.10200
C11 C 0.5120(7) -0.0685(6) -0.2032(7) 1.000 ? ? ? d Uani 0.121(3)
H11 H 0.5332 -0.1220 -0.2434 1.000 ? ? ? calc Uiso 0.14600



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 Y1 . 2_665 3.8095(8) no
Y1 O4 . . 2.271(3) no
Y1 O2 . . 2.302(2) no
Y1 O2 . 2_665 2.280(3) no
Y1 O7 . . 2.270(3) no
Y1 O1 . . 2.599(3) no
Y1 O6 . . 2.295(3) no
Y1 O3 . . 2.688(3) no
Y1 O5 . . 2.265(3) no
Cl5 C39 . . 1.732(8) no
Cl3 C40 . . 1.750(9) no
Cl6 C39 . . 1.710(9) no
O4 C17 . . 1.264(5) no
Cl2 C40 . . 1.689(9) no
O2 Y1 . 2_665 2.280(3) no
O2 C7 . . 1.336(5) no
Cl4 C39 . . 1.703(9) no
O7 C30 . . 1.273(5) no
O1 C2 . . 1.391(5) no
O1 C1 . . 1.417(6) no
O6 C32 . . 1.262(5) no
O3 C6 . 2_665 1.376(5) no
O3 C8 . . 1.423(5) no
O5 C15 . . 1.270(5) no
Cl1 C40 . . 1.679(7) no
C2 C7 . . 1.378(6) no
C2 C3 . . 1.375(6) no
C7 C6 . . 1.394(5) no
C29 C30 . . 1.492(6) no
C29 C24 . . 1.374(7) no
C29 C28 . . 1.389(6) no
C33 C38 . . 1.380(6) no
C33 C32 . . 1.487(6) no
C33 C34 . . 1.380(6) no
C30 C31 . . 1.391(6) no
C17 C18 . . 1.490(6) no
C17 C16 . . 1.399(6) no
C38 H38 . . 0.9300 no
C38 C37 . . 1.379(7) no
C3 H3 . . 0.9300 no
C3 C4 . . 1.376(7) no
C6 O3 . 2_665 1.376(5) no
C6 C5 . . 1.378(6) no
C32 C31 . . 1.408(6) no
C24 H24 . . 0.9300 no
C24 C25 . . 1.379(7) no
C23 H23 . . 0.9300 no
C23 C18 . . 1.386(6) no
C23 C22 . . 1.378(6) no
C18 C19 . . 1.384(6) no
C31 H31 . . 0.9300 no
C15 C16 . . 1.381(6) no
C15 C14 . . 1.488(6) no
C13 H13 . . 0.9300 no
C13 C14 . . 1.378(7) no
C13 C12 . . 1.391(8) no
C4 H4 . . 0.9300 no
C4 C5 . . 1.368(7) no
C16 H16 . . 0.9300 no
C5 H5 . . 0.9300 no
C37 H37 . . 0.9300 no
C37 C36 . . 1.341(9) no
C14 C9 . . 1.380(8) no
C22 H22 . . 0.9300 no
C22 C21 . . 1.367(8) no
C1 H1A . . 0.9600 no
C1 H1B . . 0.9600 no
C1 H1C . . 0.9600 no
C19 H19 . . 0.9300 no
C19 C20 . . 1.386(7) no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
C21 H21 . . 0.9300 no
C21 C20 . . 1.370(8) no
C20 H20 . . 0.9300 no
C36 H36 . . 0.9300 no
C36 C35 . . 1.386(9) no
C28 H28 . . 0.9300 no
C28 C27 . . 1.391(7) no
C25 H25 . . 0.9300 no
C25 C26 . . 1.358(8) no
C26 H26 . . 0.9300 no
C26 C27 . . 1.349(9) no
C34 H34 . . 0.9300 no
C34 C35 . . 1.376(7) no
C40 H40 . . 0.9800 no
C9 H9 . . 0.9300 no
C9 C10 . . 1.394(8) no
C12 H12 . . 0.9300 no
C12 C11 . . 1.362(11) no
C39 H39 . . 0.9800 no
C10 H10 . . 0.9300 no
C10 C11 . . 1.363(11) no
C27 H27 . . 0.9300 no
C35 H35 . . 0.9300 no
C11 H11 . . 0.9300 no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Y1 Y1 . . 2_665 97.81(8) no
O4 Y1 O2 . . . 79.46(10) no
O4 Y1 O2 . . 2_665 114.32(10) no
O4 Y1 O1 . . . 70.95(10) no
O4 Y1 O6 . . . 146.81(11) no
O4 Y1 O3 . . . 140.47(10) no
O2 Y1 Y1 . . 2_665 33.57(7) no
O2 Y1 Y1 2_665 . 2_665 33.95(6) no
O2 Y1 O2 2_665 . . 67.52(10) no
O2 Y1 O1 . . . 64.18(9) no
O2 Y1 O1 2_665 . . 129.32(9) no
O2 Y1 O6 2_665 . . 90.45(10) no
O2 Y1 O3 2_665 . . 63.67(9) no
O2 Y1 O3 . . . 126.65(9) no
O7 Y1 Y1 . . 2_665 164.96(7) no
O7 Y1 O4 . . . 93.61(11) no
O7 Y1 O2 . . 2_665 145.27(10) no
O7 Y1 O2 . . . 141.64(10) no
O7 Y1 O1 . . . 77.82(10) no
O7 Y1 O6 . . . 74.17(10) no
O7 Y1 O3 . . . 81.69(10) no
O1 Y1 Y1 . . 2_665 96.67(6) no
O1 Y1 O3 . . . 143.71(9) no
O6 Y1 Y1 . . 2_665 90.97(7) no
O6 Y1 O2 . . . 91.15(9) no
O6 Y1 O1 . . . 76.28(10) no
O6 Y1 O3 . . . 69.43(10) no
O3 Y1 Y1 . . 2_665 95.47(6) no
O5 Y1 Y1 . . 2_665 105.60(8) no
O5 Y1 O4 . . . 72.65(10) no
O5 Y1 O2 . . 2_665 82.4(1) no
O5 Y1 O2 . . . 125.17(10) no
O5 Y1 O7 . . . 87.11(11) no
O5 Y1 O1 . . . 139.37(11) no
O5 Y1 O6 . . . 135.34(10) no
O5 Y1 O3 . . . 67.93(10) no
C17 O4 Y1 . . . 137.9(3) no
Y1 O2 Y1 2_665 . . 112.48(10) no
C7 O2 Y1 . . . 121.1(2) no
C7 O2 Y1 . . 2_665 125.8(2) no
C30 O7 Y1 . . . 136.9(3) no
C2 O1 Y1 . . . 112.4(2) no
C2 O1 C1 . . . 117.2(4) no
C1 O1 Y1 . . . 129.5(3) no
C32 O6 Y1 . . . 135.7(3) no
C6 O3 Y1 2_665 . . 113.3(2) no
C6 O3 C8 2_665 . . 116.4(3) no
C8 O3 Y1 . . . 125.7(3) no
C15 O5 Y1 . . . 138.0(3) no
C7 C2 O1 . . . 113.5(4) no
C3 C2 O1 . . . 125.1(4) no
C3 C2 C7 . . . 121.5(4) no
O2 C7 C2 . . . 120.6(3) no
O2 C7 C6 . . . 120.9(4) no
C2 C7 C6 . . . 118.4(4) no
C24 C29 C30 . . . 118.3(4) no
C24 C29 C28 . . . 118.1(4) no
C28 C29 C30 . . . 123.6(4) no
C38 C33 C32 . . . 122.9(4) no
C38 C33 C34 . . . 118.9(4) no
C34 C33 C32 . . . 118.1(4) no
O7 C30 C29 . . . 115.6(4) no
O7 C30 C31 . . . 124.0(4) no
C31 C30 C29 . . . 120.3(4) no
O4 C17 C18 . . . 116.1(4) no
O4 C17 C16 . . . 123.3(4) no
C16 C17 C18 . . . 120.6(4) no
C33 C38 H38 . . . 119.80 no
C37 C38 C33 . . . 120.4(5) no
C37 C38 H38 . . . 119.80 no
C2 C3 H3 . . . 120.60 no
C2 C3 C4 . . . 118.7(5) no
C4 C3 H3 . . . 120.60 no
O3 C6 C7 2_665 . . 114.0(4) no
O3 C6 C5 2_665 . . 125.4(4) no
C5 C6 C7 . . . 120.6(4) no
O6 C32 C33 . . . 116.3(4) no
O6 C32 C31 . . . 124.1(4) no
C31 C32 C33 . . . 119.6(4) no
C29 C24 H24 . . . 119.20 no
C29 C24 C25 . . . 121.5(5) no
C25 C24 H24 . . . 119.20 no
C18 C23 H23 . . . 119.60 no
C22 C23 H23 . . . 119.60 no
C22 C23 C18 . . . 120.8(5) no
C23 C18 C17 . . . 118.7(4) no
C19 C18 C17 . . . 123.0(4) no
C19 C18 C23 . . . 118.3(4) no
C30 C31 C32 . . . 124.3(4) no
C30 C31 H31 . . . 117.80 no
C32 C31 H31 . . . 117.80 no
O5 C15 C16 . . . 123.6(4) no
O5 C15 C14 . . . 115.7(4) no
C16 C15 C14 . . . 120.8(4) no
C14 C13 H13 . . . 119.60 no
C14 C13 C12 . . . 120.8(6) no
C12 C13 H13 . . . 119.60 no
C3 C4 H4 . . . 119.30 no
C5 C4 C3 . . . 121.5(5) no
C5 C4 H4 . . . 119.30 no
C17 C16 H16 . . . 118.10 no
C15 C16 C17 . . . 123.7(4) no
C15 C16 H16 . . . 118.10 no
C6 C5 H5 . . . 120.40 no
C4 C5 C6 . . . 119.3(4) no
C4 C5 H5 . . . 120.40 no
C38 C37 H37 . . . 119.80 no
C36 C37 C38 . . . 120.3(6) no
C36 C37 H37 . . . 119.80 no
C13 C14 C15 . . . 123.1(5) no
C13 C14 C9 . . . 118.8(5) no
C9 C14 C15 . . . 118.0(5) no
C23 C22 H22 . . . 119.90 no
C21 C22 C23 . . . 120.2(5) no
C21 C22 H22 . . . 119.90 no
O1 C1 H1A . . . 109.50 no
O1 C1 H1B . . . 109.50 no
O1 C1 H1C . . . 109.50 no
H1A C1 H1B . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C18 C19 H19 . . . 119.70 no
C18 C19 C20 . . . 120.6(5) no
C20 C19 H19 . . . 119.70 no
O3 C8 H8A . . . 109.50 no
O3 C8 H8B . . . 109.50 no
O3 C8 H8C . . . 109.50 no
H8A C8 H8B . . . 109.50 no
H8A C8 H8C . . . 109.50 no
H8B C8 H8C . . . 109.50 no
C22 C21 H21 . . . 120.00 no
C22 C21 C20 . . . 120.1(5) no
C20 C21 H21 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 C19 . . . 120.0(5) no
C21 C20 H20 . . . 120.00 no
C37 C36 H36 . . . 119.70 no
C37 C36 C35 . . . 120.6(5) no
C35 C36 H36 . . . 119.70 no
C29 C28 H28 . . . 120.40 no
C29 C28 C27 . . . 119.1(5) no
C27 C28 H28 . . . 120.40 no
C24 C25 H25 . . . 120.00 no
C26 C25 C24 . . . 119.9(6) no
C26 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.20 no
C27 C26 C25 . . . 119.6(5) no
C27 C26 H26 . . . 120.20 no
C33 C34 H34 . . . 119.90 no
C35 C34 C33 . . . 120.3(5) no
C35 C34 H34 . . . 119.90 no
Cl3 C40 H40 . . . 107.00 no
Cl2 C40 Cl3 . . . 110.2(4) no
Cl2 C40 H40 . . . 107.00 no
Cl1 C40 Cl3 . . . 112.4(5) no
Cl1 C40 Cl2 . . . 112.8(5) no
Cl1 C40 H40 . . . 107.00 no
C14 C9 H9 . . . 119.60 no
C14 C9 C10 . . . 120.8(6) no
C10 C9 H9 . . . 119.60 no
C13 C12 H12 . . . 120.50 no
C11 C12 C13 . . . 118.9(6) no
C11 C12 H12 . . . 120.50 no
Cl5 C39 H39 . . . 108.20 no
Cl6 C39 Cl5 . . . 108.5(5) no
Cl6 C39 H39 . . . 108.20 no
Cl4 C39 Cl5 . . . 115.4(5) no
Cl4 C39 Cl6 . . . 108.0(6) no
Cl4 C39 H39 . . . 108.20 no
C9 C10 H10 . . . 120.60 no
C11 C10 C9 . . . 118.7(7) no
C11 C10 H10 . . . 120.60 no
C28 C27 H27 . . . 119.20 no
C26 C27 C28 . . . 121.6(5) no
C26 C27 H27 . . . 119.20 no
C36 C35 H35 . . . 120.30 no
C34 C35 C36 . . . 119.4(6) no
C34 C35 H35 . . . 120.30 no
C12 C11 C10 . . . 121.9(6) no
C12 C11 H11 . . . 119.00 no
C10 C11 H11 . . . 119.00 no

loop_
_geom_torsion_atom_site_symbol_1
_geom_torsion_atom_site_symbol_2
_geom_torsion_atom_site_symbol_3
_geom_torsion_atom_site_symbol_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Y1 Y1 O4 C17 2_665 . . . 94.8(4) no
Y1 Y1 O2 C7 2_665 . . . 171.7(3) no
Y1 Y1 O7 C30 2_665 . . . -14.4(6) no
Y1 Y1 O1 C2 2_665 . . . 31.7(3) no
Y1 Y1 O1 C1 2_665 . . . -159.4(5) no
Y1 Y1 O6 C32 2_665 . . . -172.5(4) no
Y1 Y1 O3 C6 2_665 . . 2_665 -23.9(3) no
Y1 Y1 O3 C8 2_665 . . . -179.0(4) no
Y1 Y1 O5 C15 2_665 . . . -84.7(4) no
Y1 O4 C17 C18 . . . . -172.4(3) no
Y1 O4 C17 C16 . . . . 6.1(7) no
Y1 O2 C7 C2 . . . . 24.0(5) no
Y1 O2 C7 C2 2_665 . . . -165.4(3) no
Y1 O2 C7 C6 . . . . -156.0(3) no
Y1 O2 C7 C6 2_665 . . . 14.6(5) no
Y1 O7 C30 C29 . . . . -179.9(3) no
Y1 O7 C30 C31 . . . . 1.1(7) no
Y1 O1 C2 C7 . . . . -20.4(4) no
Y1 O1 C2 C3 . . . . 159.3(4) no
Y1 O6 C32 C33 . . . . 168.3(3) no
Y1 O6 C32 C31 . . . . -10.4(7) no
Y1 O5 C15 C16 . . . . -5.4(8) no
Y1 O5 C15 C14 . . . . 173.9(3) no
O4 Y1 O2 Y1 . . . 2_665 -122.03(13) no
O4 Y1 O2 C7 . . . . 49.7(3) no
O4 Y1 O7 C30 . . . . -153.8(4) no
O4 Y1 O1 C2 . . . . -64.3(3) no
O4 Y1 O1 C1 . . . . 104.6(5) no
O4 Y1 O6 C32 . . . . 81.6(4) no
O4 Y1 O3 C6 . . . 2_665 85.4(3) no
O4 Y1 O3 C8 . . . . -69.7(4) no
O4 Y1 O5 C15 . . . . 8.8(4) no
O4 C17 C18 C23 . . . . 20.5(6) no
O4 C17 C18 C19 . . . . -157.0(4) no
O4 C17 C16 C15 . . . . 3.0(8) no
O2 Y1 O4 C17 2_665 . . . 63.8(4) no
O2 Y1 O4 C17 . . . . 123.1(4) no
O2 Y1 O2 Y1 2_665 . . 2_665 0.00 no
O2 Y1 O2 C7 2_665 . . . 171.7(3) no
O2 Y1 O7 C30 2_665 . . . 61.6(5) no
O2 Y1 O7 C30 . . . . -76.2(4) no
O2 Y1 O1 C2 . . . . 22.9(3) no
O2 Y1 O1 C2 2_665 . . . 41.9(3) no
O2 Y1 O1 C1 . . . . -168.1(5) no
O2 Y1 O1 C1 2_665 . . . -149.1(4) no
O2 Y1 O6 C32 2_665 . . . -138.5(4) no
O2 Y1 O6 C32 . . . . 153.9(4) no
O2 Y1 O3 C6 2_665 . . 2_665 -11.6(2) no
O2 Y1 O3 C6 . . . 2_665 -37.5(3) no
O2 Y1 O3 C8 2_665 . . . -166.7(4) no
O2 Y1 O3 C8 . . . . 167.4(4) no
O2 Y1 O5 C15 . . . . -54.2(5) no
O2 Y1 O5 C15 2_665 . . . -109.7(4) no
O2 C7 C6 O3 . . . 2_665 -1.0(6) no
O2 C7 C6 C5 . . . . 178.7(4) no
O7 Y1 O4 C17 . . . . -95.0(4) no
O7 Y1 O2 Y1 . . . 2_665 155.55(12) no
O7 Y1 O2 C7 . . . . -32.7(3) no
O7 Y1 O1 C2 . . . . -162.5(3) no
O7 Y1 O1 C1 . . . . 6.4(5) no
O7 Y1 O6 C32 . . . . 9.9(4) no
O7 Y1 O3 C6 . . . 2_665 171.0(3) no
O7 Y1 O3 C8 . . . . 15.9(4) no
O7 Y1 O5 C15 . . . . 103.5(4) no
O7 C30 C31 C32 . . . . 2.8(7) no
O1 Y1 O4 C17 . . . . -170.8(4) no
O1 Y1 O2 Y1 . . . 2_665 164.15(15) no
O1 Y1 O2 C7 . . . . -24.1(3) no
O1 Y1 O7 C30 . . . . -84.1(4) no
O1 Y1 O6 C32 . . . . 90.9(4) no
O1 Y1 O3 C6 . . . 2_665 -133.0(3) no
O1 Y1 O3 C8 . . . . 71.9(4) no
O1 Y1 O5 C15 . . . . 36.0(5) no
O1 C2 C7 O2 . . . . 0.7(6) no
O1 C2 C7 C6 . . . . -179.3(3) no
O1 C2 C3 C4 . . . . -179.5(5) no
O6 Y1 O4 C17 . . . . -161.2(4) no
O6 Y1 O2 Y1 . . . 2_665 90.01(12) no
O6 Y1 O2 C7 . . . . -98.2(3) no
O6 Y1 O7 C30 . . . . -5.1(4) no
O6 Y1 O1 C2 . . . . 121.0(3) no
O6 Y1 O1 C1 . . . . -70.0(5) no
O6 Y1 O3 C6 . . . 2_665 -112.9(3) no
O6 Y1 O3 C8 . . . . 92.0(4) no
O6 Y1 O5 C15 . . . . 167.4(4) no
O6 C32 C31 C30 . . . . 1.8(7) no
O3 Y1 O4 C17 . . . . -13.7(5) no
O3 Y1 O2 Y1 . . . 2_665 25.03(16) no
O3 Y1 O2 C7 . . . . -163.2(2) no
O3 Y1 O7 C30 . . . . 65.7(4) no
O3 Y1 O1 C2 . . . . 140.4(3) no
O3 Y1 O1 C1 . . . . -50.6(5) no
O3 Y1 O6 C32 . . . . -77.0(4) no
O3 Y1 O5 C15 . . . . -174.3(5) no
O3 C6 C5 C4 2_665 . . . -179.8(5) no
O5 Y1 O4 C17 . . . . -9.2(4) no
O5 Y1 O2 Y1 . . . 2_665 -62.18(16) no
O5 Y1 O2 C7 . . . . 109.6(3) no
O5 Y1 O7 C30 . . . . 133.8(4) no
O5 Y1 O1 C2 . . . . -91.9(3) no
O5 Y1 O1 C1 . . . . 77.1(5) no
O5 Y1 O6 C32 . . . . -58.9(4) no
O5 Y1 O3 C6 . . . 2_665 80.7(3) no
O5 Y1 O3 C8 . . . . -74.4(4) no
O5 C15 C16 C17 . . . . -3.4(8) no
O5 C15 C14 C13 . . . . 157.4(5) no
O5 C15 C14 C9 . . . . -20.8(7) no
C2 C7 C6 O3 . . . 2_665 179.0(4) no
C2 C7 C6 C5 . . . . -1.3(6) no
C2 C3 C4 C5 . . . . -1.1(9) no
C7 C2 C3 C4 . . . . 0.3(8) no
C7 C6 C5 C4 . . . . 0.5(7) no
C29 C30 C31 C32 . . . . -176.2(4) no
C29 C24 C25 C26 . . . . -1.4(10) no
C29 C28 C27 C26 . . . . -1.2(9) no
C33 C38 C37 C36 . . . . 0.6(9) no
C33 C32 C31 C30 . . . . -177.0(4) no
C33 C34 C35 C36 . . . . -2.4(9) no
C30 C29 C24 C25 . . . . 178.7(5) no
C30 C29 C28 C27 . . . . -177.4(5) no
C17 C18 C19 C20 . . . . 177.1(5) no
C38 C33 C32 O6 . . . . 150.7(4) no
C38 C33 C32 C31 . . . . -30.5(6) no
C38 C33 C34 C35 . . . . 1.3(8) no
C38 C37 C36 C35 . . . . -1.7(10) no
C3 C2 C7 O2 . . . . -179.1(4) no
C3 C2 C7 C6 . . . . 0.9(7) no
C3 C4 C5 C6 . . . . 0.7(9) no
C32 C33 C38 C37 . . . . -179.5(5) no
C32 C33 C34 C35 . . . . -179.5(5) no
C24 C29 C30 O7 . . . . -22.5(6) no
C24 C29 C30 C31 . . . . 156.6(5) no
C24 C29 C28 C27 . . . . 1.3(7) no
C24 C25 C26 C27 . . . . 1.5(10) no
C23 C18 C19 C20 . . . . -0.5(7) no
C23 C22 C21 C20 . . . . -0.5(8) no
C18 C17 C16 C15 . . . . -178.6(4) no
C18 C23 C22 C21 . . . . 0.4(8) no
C18 C19 C20 C21 . . . . 0.4(9) no
C15 C14 C9 C10 . . . . 179.3(6) no
C13 C14 C9 C10 . . . . 1.1(10) no
C13 C12 C11 C10 . . . . -0.8(12) no
C16 C17 C18 C23 . . . . -158.0(4) no
C16 C17 C18 C19 . . . . 24.4(7) no
C16 C15 C14 C13 . . . . -23.3(8) no
C16 C15 C14 C9 . . . . 158.5(5) no
C37 C36 C35 C34 . . . . 2.6(10) no
C14 C15 C16 C17 . . . . 177.4(4) no
C14 C13 C12 C11 . . . . -0.9(10) no
C14 C9 C10 C11 . . . . -2.7(12) no
C22 C23 C18 C17 . . . . -177.6(4) no
C22 C23 C18 C19 . . . . 0.1(7) no
C22 C21 C20 C19 . . . . 0.1(9) no
C1 O1 C2 C7 . . . . 169.1(4) no
C1 O1 C2 C3 . . . . -11.1(7) no
C28 C29 C30 O7 . . . . 156.2(4) no
C28 C29 C30 C31 . . . . -24.7(7) no
C28 C29 C24 C25 . . . . -0.1(8) no
C25 C26 C27 C28 . . . . -0.2(10) no
C34 C33 C38 C37 . . . . -0.4(7) no
C34 C33 C32 O6 . . . . -28.4(6) no
C34 C33 C32 C31 . . . . 150.4(4) no
C9 C10 C11 C12 . . . . 2.6(13) no
C12 C13 C14 C15 . . . . -177.5(5) no
C12 C13 C14 C9 . . . . 0.7(9) 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_3
_audit_block_doi                 10.5517/cc1jd3jk
_database_code_depnum_ccdc_archive 'CCDC 1411818'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-06-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C76 H62 Dy2 O14, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C80 H70 Cl4 Dy2 O14'
_chemical_formula_weight         1722.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy2 C76 H62 O14'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4039(3)
_cell_length_b                   13.0199(5)
_cell_length_c                   13.9897(5)
_cell_angle_alpha                70.393(3)
_cell_angle_beta                 71.631(3)
_cell_angle_gamma                75.913(3)
_cell_volume                     1834.87(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8873
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      29.4220
_cell_measurement_theta_min      3.2720
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18982
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.5830
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191    0.0000   90.0000 143

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -99.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -38.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega -104.00  -78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566 -178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -62.00   16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -77.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega -102.00  -67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  178.0000  -90.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120398000
_diffrn_orient_matrix_UB_12      0.0402733000
_diffrn_orient_matrix_UB_13      -0.0460704000
_diffrn_orient_matrix_UB_21      -0.0371209000
_diffrn_orient_matrix_UB_22      0.0358776000
_diffrn_orient_matrix_UB_23      0.0304984000
_diffrn_orient_matrix_UB_31      0.0536338000
_diffrn_orient_matrix_UB_32      0.0227275000
_diffrn_orient_matrix_UB_33      -0.0068253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7971
_reflns_number_total             9451
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H81A,H81B} of C81, {H80A,H80B} of C80, H45 of C45, H44 of C44, H43 of C43,
  H42 of C42, H41 of C41, H1AA of C1A, H1BA of C1B, H1CA of C1C, H5 of C5, H6
  of C6, H7 of C7, H18 of C18, H19 of C19, H20 of C20, H21 of C21, H24 of C24,
  H27 of C27, H28 of C28, H29 of C29, H31 of C31, H32 of C32, H33 of C33, H34
  of C34, H35 of C35, H38 of C38
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H8A,H8B,H8C} of C8
2.a Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C81(H81A,H81B)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C1B(H1BA), C1C(H1CA), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19),
 C20(H20), C21(H21), C24(H24), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.049614(12) 0.400857(12) 0.122552(11) 0.01855(5) Uani 1 1 d . . .
O3 O 0.24357(18) 0.49238(18) 0.09644(17) 0.0263(5) Uani 1 1 d . . .
O1 O 0.06051(17) 0.56940(16) 0.00024(16) 0.0197(4) Uani 1 1 d . . .
O2 O 0.02519(18) 0.77446(16) -0.11959(16) 0.0235(5) Uani 1 1 d . . .
O4 O 0.22074(18) 0.32772(17) 0.01246(16) 0.0231(5) Uani 1 1 d . . .
O5 O 0.15232(18) 0.25925(17) 0.22912(16) 0.0234(5) Uani 1 1 d . . .
O6 O -0.14317(18) 0.37918(18) 0.23409(17) 0.0284(5) Uani 1 1 d . . .
O7 O 0.01274(19) 0.50070(18) 0.23864(18) 0.0290(5) Uani 1 1 d . . .
C1 C 0.0200(3) 0.8784(3) -0.1968(3) 0.0396(9) Uani 1 1 d . . .
H1A H 0.0946 0.8790 -0.2531 0.059 Uiso 1 1 calc R . .
H1B H 0.0136 0.9358 -0.1657 0.059 Uiso 1 1 calc R . .
H1C H -0.0516 0.8908 -0.2235 0.059 Uiso 1 1 calc R . .
C1A C -0.4917(3) 0.2892(3) 0.3286(3) 0.0332(8) Uani 1 1 d . . .
H1AA H -0.5170 0.2613 0.2864 0.040 Uiso 1 1 calc R . .
C1B C -0.1048(3) 0.6058(3) 0.4641(3) 0.0350(8) Uani 1 1 d . . .
H1BA H -0.1664 0.5625 0.5055 0.042 Uiso 1 1 calc R . .
C1C C 0.0442(3) 0.6673(3) 0.3007(3) 0.0416(10) Uani 1 1 d . . .
H1CA H 0.0846 0.6645 0.2324 0.050 Uiso 1 1 calc R . .
C2 C 0.1253(3) 0.7460(2) -0.0741(2) 0.0225(7) Uani 1 1 d . . .
C3 C 0.1392(3) 0.6387(2) -0.0121(2) 0.0202(6) Uani 1 1 d . . .
C4 C 0.2371(3) 0.6012(3) 0.0374(3) 0.0245(7) Uani 1 1 d . . .
C5 C 0.3192(3) 0.6709(3) 0.0234(3) 0.0371(9) Uani 1 1 d . . .
H5 H 0.3848 0.6459 0.0557 0.044 Uiso 1 1 calc R . .
C6 C 0.3022(3) 0.7772(3) -0.0387(3) 0.0436(10) Uani 1 1 d . . .
H6 H 0.3571 0.8241 -0.0477 0.052 Uiso 1 1 calc R . .
C7 C 0.2059(3) 0.8173(3) -0.0887(3) 0.0360(9) Uani 1 1 d . . .
H7 H 0.1958 0.8897 -0.1305 0.043 Uiso 1 1 calc R . .
C8 C 0.3224(3) 0.4575(3) 0.1672(3) 0.0438(10) Uani 1 1 d . . .
H8A H 0.3037 0.5092 0.2072 0.066 Uiso 1 1 calc R . .
H8B H 0.4084 0.4540 0.1279 0.066 Uiso 1 1 calc R . .
H8C H 0.3078 0.3858 0.2138 0.066 Uiso 1 1 calc R . .
C17 C -0.0461(3) 0.6000(3) 0.3622(3) 0.0296(8) Uani 1 1 d . . .
C18 C -0.3802(3) 0.3313(3) 0.2915(3) 0.0299(8) Uani 1 1 d . . .
H18 H -0.3315 0.3322 0.2241 0.036 Uiso 1 1 calc R . .
C19 C -0.5650(3) 0.2886(3) 0.4282(3) 0.0403(9) Uani 1 1 d . . .
H19 H -0.6399 0.2604 0.4534 0.048 Uiso 1 1 calc R . .
C20 C -0.5269(3) 0.3298(3) 0.4903(3) 0.0398(9) Uani 1 1 d . . .
H20 H -0.5762 0.3291 0.5575 0.048 Uiso 1 1 calc R . .
C21 C -0.4162(3) 0.3719(3) 0.4536(3) 0.0305(8) Uani 1 1 d . . .
H21 H -0.3922 0.4003 0.4961 0.037 Uiso 1 1 calc R . .
C22 C -0.3398(3) 0.3725(2) 0.3538(3) 0.0244(7) Uani 1 1 d . . .
C23 C -0.2162(3) 0.4126(3) 0.3109(2) 0.0232(7) Uani 1 1 d . . .
C24 C -0.1865(3) 0.4828(3) 0.3540(3) 0.0272(7) Uani 1 1 d . . .
H24 H -0.2450 0.5035 0.4104 0.033 Uiso 1 1 calc R . .
C25 C -0.0724(3) 0.5231(3) 0.3156(3) 0.0258(7) Uani 1 1 d . . .
C27 C -0.0725(3) 0.6755(3) 0.5048(3) 0.0466(10) Uani 1 1 d . . .
H27 H -0.1107 0.6775 0.5736 0.056 Uiso 1 1 calc R . .
C28 C 0.0165(4) 0.7417(4) 0.4426(4) 0.0589(13) Uani 1 1 d . . .
H28 H 0.0380 0.7889 0.4695 0.071 Uiso 1 1 calc R . .
C29 C 0.0736(3) 0.7385(4) 0.3414(4) 0.0560(13) Uani 1 1 d . . .
H29 H 0.1326 0.7844 0.2996 0.067 Uiso 1 1 calc R . .
C31 C 0.1748(3) 0.0799(3) 0.4004(3) 0.0340(8) Uani 1 1 d . . .
H31 H 0.0956 0.1181 0.3957 0.041 Uiso 1 1 calc R . .
C32 C 0.1890(4) 0.0008(3) 0.4923(3) 0.0470(10) Uani 1 1 d . . .
H32 H 0.1195 -0.0150 0.5485 0.056 Uiso 1 1 calc R . .
C33 C 0.3065(4) -0.0549(3) 0.5007(3) 0.0476(10) Uani 1 1 d . . .
H33 H 0.3167 -0.1084 0.5625 0.057 Uiso 1 1 calc R . .
C34 C 0.4083(3) -0.0307(3) 0.4174(3) 0.0415(9) Uani 1 1 d . . .
H34 H 0.4877 -0.0669 0.4237 0.050 Uiso 1 1 calc R . .
C35 C 0.3942(3) 0.0467(3) 0.3243(3) 0.0310(8) Uani 1 1 d . . .
H35 H 0.4638 0.0606 0.2678 0.037 Uiso 1 1 calc R . .
C36 C 0.2768(3) 0.1037(2) 0.3145(2) 0.0227(7) Uani 1 1 d . . .
C37 C 0.2531(3) 0.1893(2) 0.2166(2) 0.0214(7) Uani 1 1 d . . .
C38 C 0.3371(3) 0.1886(3) 0.1206(3) 0.0248(7) Uani 1 1 d . . .
H38 H 0.4109 0.1386 0.1202 0.030 Uiso 1 1 calc R . .
C39 C 0.3183(3) 0.2586(2) 0.0234(2) 0.0211(7) Uani 1 1 d . . .
C40 C 0.4173(3) 0.2545(3) -0.0759(2) 0.0217(7) Uani 1 1 d . . .
C41 C 0.4218(3) 0.3481(3) -0.1612(3) 0.0270(7) Uani 1 1 d . . .
H41 H 0.3645 0.4115 -0.1552 0.032 Uiso 1 1 calc R . .
C42 C 0.5103(3) 0.3479(3) -0.2550(3) 0.0373(9) Uani 1 1 d . . .
H42 H 0.5143 0.4117 -0.3109 0.045 Uiso 1 1 calc R . .
C43 C 0.5932(3) 0.2529(3) -0.2658(3) 0.0405(9) Uani 1 1 d . . .
H43 H 0.6509 0.2519 -0.3297 0.049 Uiso 1 1 calc R . .
C44 C 0.5901(3) 0.1600(3) -0.1819(3) 0.0363(8) Uani 1 1 d . . .
H44 H 0.6468 0.0966 -0.1890 0.044 Uiso 1 1 calc R . .
C45 C 0.5035(3) 0.1597(3) -0.0869(3) 0.0263(7) Uani 1 1 d . . .
H45 H 0.5027 0.0965 -0.0304 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.20110(12) 0.05866(10) 0.96984(9) 0.0642(3) Uani 1 1 d . . .
C80 C 0.2525(3) 0.1946(3) 0.7719(3) 0.0406(9) Uani 1 1 d . . .
H80A H 0.3357 0.1828 0.7819 0.049 Uiso 1 1 calc R . .
H80B H 0.2370 0.2693 0.7277 0.049 Uiso 1 1 calc R . .
C81 C 0.1599(4) 0.1829(3) 0.8751(3) 0.0474(10) Uani 1 1 d . . .
H81A H 0.0784 0.1833 0.8670 0.057 Uiso 1 1 calc R . .
H81B H 0.1541 0.2455 0.9001 0.057 Uiso 1 1 calc R . .
Cl2 Cl 0.24685(9) 0.09977(9) 0.70687(8) 0.0509(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8452(3) 2_565 ?
Dy1 O3 2.6319(18) . ?
Dy1 O1 2.3140(18) 2_565 ?
Dy1 O1 2.2886(19) . ?
Dy1 O2 2.6407(18) 2_565 ?
Dy1 O4 2.296(2) . ?
Dy1 O5 2.280(2) . ?
Dy1 O6 2.279(2) . ?
Dy1 O7 2.286(2) . ?
O3 C4 1.377(4) . ?
O3 C8 1.433(3) . ?
O1 Dy1 2.3140(18) 2_565 ?
O1 C3 1.357(3) . ?
O2 Dy1 2.6407(18) 2_565 ?
O2 C1 1.422(4) . ?
O2 C2 1.392(3) . ?
O4 C39 1.264(3) . ?
O5 C37 1.285(3) . ?
O6 C23 1.270(4) . ?
O7 C25 1.265(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1A H1AA 0.9300 . ?
C1A C18 1.386(4) . ?
C1A C19 1.379(5) . ?
C1B H1BA 0.9300 . ?
C1B C17 1.390(5) . ?
C1B C27 1.387(4) . ?
C1C H1CA 0.9300 . ?
C1C C17 1.394(5) . ?
C1C C29 1.386(5) . ?
C2 C3 1.376(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 C25 1.491(4) . ?
C18 H18 0.9300 . ?
C18 C22 1.394(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C22 C23 1.495(4) . ?
C23 C24 1.400(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.379(5) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(4) . ?
C36 C37 1.501(4) . ?
C37 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.407(4) . ?
C39 C40 1.497(4) . ?
C40 C41 1.389(4) . ?
C40 C45 1.398(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
Cl1 C81 1.783(4) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.481(5) . ?
C80 Cl2 1.785(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 Dy1 96.01(5) . 2_565 ?
O3 Dy1 O2 145.61(7) . 2_565 ?
O1 Dy1 Dy1 33.55(4) . 2_565 ?
O1 Dy1 Dy1 33.13(4) 2_565 2_565 ?
O1 Dy1 O3 126.61(7) 2_565 . ?
O1 Dy1 O3 64.72(6) . . ?
O1 Dy1 O1 66.68(7) . 2_565 ?
O1 Dy1 O2 129.33(6) . 2_565 ?
O1 Dy1 O2 64.15(6) 2_565 2_565 ?
O1 Dy1 O4 88.89(7) . . ?
O2 Dy1 Dy1 96.59(4) 2_565 2_565 ?
O4 Dy1 Dy1 88.02(5) . 2_565 ?
O4 Dy1 O3 70.67(7) . . ?
O4 Dy1 O1 87.81(7) . 2_565 ?
O4 Dy1 O2 77.93(6) . 2_565 ?
O5 Dy1 Dy1 162.00(5) . 2_565 ?
O5 Dy1 O3 81.16(7) . . ?
O5 Dy1 O1 139.96(7) . 2_565 ?
O5 Dy1 O1 145.46(6) . . ?
O5 Dy1 O2 77.07(6) . 2_565 ?
O5 Dy1 O4 74.23(7) . . ?
O5 Dy1 O7 88.48(8) . . ?
O6 Dy1 Dy1 99.19(6) . 2_565 ?
O6 Dy1 O3 139.49(7) . . ?
O6 Dy1 O1 114.80(7) . . ?
O6 Dy1 O1 81.40(7) . 2_565 ?
O6 Dy1 O2 69.04(7) . 2_565 ?
O6 Dy1 O4 146.75(7) . . ?
O6 Dy1 O5 94.26(8) . . ?
O6 Dy1 O7 71.88(7) . . ?
O7 Dy1 Dy1 107.02(6) . 2_565 ?
O7 Dy1 O3 67.79(7) . . ?
O7 Dy1 O1 83.68(8) . . ?
O7 Dy1 O1 126.54(7) . 2_565 ?
O7 Dy1 O2 136.87(7) . 2_565 ?
O7 Dy1 O4 136.91(7) . . ?
C4 O3 Dy1 114.39(16) . . ?
C4 O3 C8 116.2(2) . . ?
C8 O3 Dy1 124.53(19) . . ?
Dy1 O1 Dy1 113.32(7) . 2_565 ?
C3 O1 Dy1 121.31(17) . 2_565 ?
C3 O1 Dy1 124.48(17) . . ?
C1 O2 Dy1 124.83(17) . 2_565 ?
C2 O2 Dy1 112.02(16) . 2_565 ?
C2 O2 C1 115.5(2) . . ?
C39 O4 Dy1 135.7(2) . . ?
C37 O5 Dy1 136.3(2) . . ?
C23 O6 Dy1 138.95(18) . . ?
C25 O7 Dy1 139.19(18) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C1A H1AA 120.1 . . ?
C19 C1A H1AA 120.1 . . ?
C19 C1A C18 119.8(3) . . ?
C17 C1B H1BA 119.6 . . ?
C27 C1B H1BA 119.6 . . ?
C27 C1B C17 120.7(4) . . ?
C17 C1C H1CA 120.0 . . ?
C29 C1C H1CA 120.0 . . ?
C29 C1C C17 120.0(4) . . ?
C3 C2 O2 114.2(2) . . ?
C3 C2 C7 121.5(3) . . ?
C7 C2 O2 124.2(3) . . ?
O1 C3 C2 120.9(2) . . ?
O1 C3 C4 120.1(3) . . ?
C2 C3 C4 119.0(2) . . ?
O3 C4 C3 114.3(2) . . ?
O3 C4 C5 125.3(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 117.9(3) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1B C17 C1C 118.8(3) . . ?
C1B C17 C25 123.4(3) . . ?
C1C C17 C25 117.9(3) . . ?
C1A C18 H18 119.5 . . ?
C1A C18 C22 121.1(3) . . ?
C22 C18 H18 119.5 . . ?
C1A C19 H19 120.1 . . ?
C20 C19 C1A 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C18 C22 C23 118.5(3) . . ?
C21 C22 C18 117.9(3) . . ?
C21 C22 C23 123.6(3) . . ?
O6 C23 C22 115.3(3) . . ?
O6 C23 C24 123.7(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
O7 C25 C17 115.6(3) . . ?
O7 C25 C24 123.4(3) . . ?
C24 C25 C17 120.9(3) . . ?
C1B C27 H27 120.2 . . ?
C28 C27 C1B 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C1C C29 H29 119.7 . . ?
C28 C29 C1C 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C36 121.3(3) . . ?
C36 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C37 118.0(3) . . ?
C35 C36 C31 118.1(3) . . ?
C35 C36 C37 123.9(3) . . ?
O5 C37 C36 115.9(3) . . ?
O5 C37 C38 124.3(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 H38 117.8 . . ?
C37 C38 C39 124.3(3) . . ?
C39 C38 H38 117.8 . . ?
O4 C39 C38 124.3(3) . . ?
O4 C39 C40 115.5(3) . . ?
C38 C39 C40 120.2(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C45 118.8(3) . . ?
C45 C40 C39 122.8(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C81 C80 Cl2 112.6(2) . . ?
Cl2 C80 H80A 109.1 . . ?
Cl2 C80 H80B 109.1 . . ?
Cl1 C81 H81A 109.2 . . ?
Cl1 C81 H81B 109.2 . . ?
C80 C81 Cl1 111.8(3) . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 Dy1 O3 C4 23.65(19) 2_565 . . . ?
Dy1 Dy1 O3 C8 177.7(3) 2_565 . . . ?
Dy1 Dy1 O1 C3 -169.3(3) 2_565 . . . ?
Dy1 Dy1 O4 C39 173.0(2) 2_565 . . . ?
Dy1 Dy1 O5 C37 11.8(4) 2_565 . . . ?
Dy1 Dy1 O6 C23 -103.3(3) 2_565 . . . ?
Dy1 Dy1 O7 C25 93.6(3) 2_565 . . . ?
Dy1 O3 C4 C3 -9.7(3) . . . . ?
Dy1 O3 C4 C5 171.6(3) . . . . ?
Dy1 O1 C3 C2 -168.4(2) . . . . ?
Dy1 O1 C3 C2 23.1(4) 2_565 . . . ?
Dy1 O1 C3 C4 -156.1(2) 2_565 . . . ?
Dy1 O1 C3 C4 12.4(4) . . . . ?
Dy1 O2 C2 C3 -19.4(3) 2_565 . . . ?
Dy1 O2 C2 C7 160.4(3) 2_565 . . . ?
Dy1 O4 C39 C38 12.1(4) . . . . ?
Dy1 O4 C39 C40 -167.86(17) . . . . ?
Dy1 O5 C37 C36 -175.50(16) . . . . ?
Dy1 O5 C37 C38 3.9(4) . . . . ?
Dy1 O6 C23 C22 177.7(2) . . . . ?
Dy1 O6 C23 C24 -1.8(5) . . . . ?
Dy1 O7 C25 C17 -177.9(2) . . . . ?
Dy1 O7 C25 C24 -0.1(5) . . . . ?
O3 Dy1 O1 Dy1 157.18(11) . . . 2_565 ?
O3 Dy1 O1 C3 -12.13(19) . . . . ?
O3 Dy1 O4 C39 75.9(2) . . . . ?
O3 Dy1 O5 C37 -70.4(3) . . . . ?
O3 Dy1 O6 C23 7.3(4) . . . . ?
O3 Dy1 O7 C25 -176.8(3) . . . . ?
O3 C4 C5 C6 179.2(3) . . . . ?
O1 Dy1 O3 C4 37.5(2) 2_565 . . . ?
O1 Dy1 O3 C4 11.21(18) . . . . ?
O1 Dy1 O3 C8 165.3(3) . . . . ?
O1 Dy1 O3 C8 -168.4(2) 2_565 . . . ?
O1 Dy1 O1 Dy1 0.0 2_565 . . 2_565 ?
O1 Dy1 O1 C3 -169.3(3) 2_565 . . . ?
O1 Dy1 O4 C39 139.4(2) . . . . ?
O1 Dy1 O4 C39 -153.9(3) 2_565 . . . ?
O1 Dy1 O5 C37 68.5(3) 2_565 . . . ?
O1 Dy1 O5 C37 -61.6(3) . . . . ?
O1 Dy1 O6 C23 -131.4(3) 2_565 . . . ?
O1 Dy1 O6 C23 -72.1(3) . . . . ?
O1 Dy1 O7 C25 63.3(3) 2_565 . . . ?
O1 Dy1 O7 C25 118.0(3) . . . . ?
O1 C3 C4 O3 0.0(4) . . . . ?
O1 C3 C4 C5 178.7(3) . . . . ?
O2 Dy1 O3 C4 134.64(19) 2_565 . . . ?
O2 Dy1 O3 C8 -71.3(3) 2_565 . . . ?
O2 Dy1 O1 Dy1 14.72(13) 2_565 . . 2_565 ?
O2 Dy1 O1 C3 -154.58(19) 2_565 . . . ?
O2 Dy1 O4 C39 -89.8(3) 2_565 . . . ?
O2 Dy1 O5 C37 82.8(3) 2_565 . . . ?
O2 Dy1 O6 C23 163.1(3) 2_565 . . . ?
O2 Dy1 O7 C25 -26.5(4) 2_565 . . . ?
O2 C2 C3 O1 0.7(4) . . . . ?
O2 C2 C3 C4 179.9(3) . . . . ?
O2 C2 C7 C6 -179.7(3) . . . . ?
O4 Dy1 O3 C4 109.4(2) . . . . ?
O4 Dy1 O3 C8 -96.5(3) . . . . ?
O4 Dy1 O1 Dy1 88.09(9) . . . 2_565 ?
O4 Dy1 O1 C3 -81.2(2) . . . . ?
O4 Dy1 O5 C37 1.9(2) . . . . ?
O4 Dy1 O6 C23 156.1(3) . . . . ?
O4 Dy1 O7 C25 -160.5(3) . . . . ?
O4 C39 C40 C41 25.6(4) . . . . ?
O4 C39 C40 C45 -153.1(3) . . . . ?
O5 Dy1 O3 C4 -174.3(2) . . . . ?
O5 Dy1 O3 C8 -20.2(3) . . . . ?
O5 Dy1 O1 Dy1 147.59(10) . . . 2_565 ?
O5 Dy1 O1 C3 -21.7(3) . . . . ?
O5 Dy1 O4 C39 -10.1(2) . . . . ?
O5 Dy1 O6 C23 88.7(3) . . . . ?
O5 Dy1 O7 C25 -95.7(3) . . . . ?
O5 C37 C38 C39 -5.3(5) . . . . ?
O6 Dy1 O3 C4 -88.1(2) . . . . ?
O6 Dy1 O3 C8 66.0(3) . . . . ?
O6 Dy1 O1 Dy1 -67.75(10) . . . 2_565 ?
O6 Dy1 O1 C3 122.9(2) . . . . ?
O6 Dy1 O4 C39 -83.2(3) . . . . ?
O6 Dy1 O5 C37 150.2(3) . . . . ?
O6 Dy1 O7 C25 -0.7(3) . . . . ?
O6 C23 C24 C25 0.1(5) . . . . ?
O7 Dy1 O3 C4 -82.3(2) . . . . ?
O7 Dy1 O3 C8 71.8(3) . . . . ?
O7 Dy1 O1 Dy1 -134.43(9) . . . 2_565 ?
O7 Dy1 O1 C3 56.3(2) . . . . ?
O7 Dy1 O4 C39 59.9(3) . . . . ?
O7 Dy1 O5 C37 -138.1(3) . . . . ?
O7 Dy1 O6 C23 1.7(3) . . . . ?
C1 O2 C2 C3 -170.5(3) . . . . ?
C1 O2 C2 C7 9.3(4) . . . . ?
C1A C18 C22 C21 -1.2(5) . . . . ?
C1A C18 C22 C23 177.5(3) . . . . ?
C1A C19 C20 C21 0.2(5) . . . . ?
C1B C17 C25 O7 -157.8(3) . . . . ?
C1B C17 C25 C24 24.3(5) . . . . ?
C1B C27 C28 C29 -0.4(6) . . . . ?
C1C C17 C25 O7 20.6(5) . . . . ?
C1C C17 C25 C24 -157.3(3) . . . . ?
C2 C3 C4 O3 -179.2(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C2 C7 C6 0.1(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C7 C2 C3 O1 -179.1(3) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C8 O3 C4 C3 -166.1(3) . . . . ?
C8 O3 C4 C5 15.3(5) . . . . ?
C17 C1B C27 C28 1.6(6) . . . . ?
C17 C1C C29 C28 1.4(6) . . . . ?
C18 C1A C19 C20 -0.1(5) . . . . ?
C18 C22 C23 O6 -18.3(4) . . . . ?
C18 C22 C23 C24 161.2(3) . . . . ?
C19 C1A C18 C22 0.6(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C18 1.3(5) . . . . ?
C20 C21 C22 C23 -177.3(3) . . . . ?
C21 C22 C23 O6 160.4(3) . . . . ?
C21 C22 C23 C24 -20.1(5) . . . . ?
C22 C23 C24 C25 -179.4(3) . . . . ?
C23 C24 C25 O7 0.8(5) . . . . ?
C23 C24 C25 C17 178.4(3) . . . . ?
C27 C1B C17 C1C -1.3(5) . . . . ?
C27 C1B C17 C25 177.1(3) . . . . ?
C27 C28 C29 C1C -1.1(6) . . . . ?
C29 C1C C17 C1B -0.2(5) . . . . ?
C29 C1C C17 C25 -178.7(3) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C31 C36 C37 O5 22.8(4) . . . . ?
C31 C36 C37 C38 -156.6(3) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
C32 C31 C36 C37 178.8(3) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C34 C35 C36 C31 -0.5(5) . . . . ?
C34 C35 C36 C37 179.7(3) . . . . ?
C35 C36 C37 O5 -157.4(3) . . . . ?
C35 C36 C37 C38 23.1(4) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
C36 C37 C38 C39 174.1(2) . . . . ?
C37 C38 C39 O4 -2.4(4) . . . . ?
C37 C38 C39 C40 177.6(3) . . . . ?
C38 C39 C40 C41 -154.4(3) . . . . ?
C38 C39 C40 C45 27.0(4) . . . . ?
C39 C40 C41 C42 -179.2(3) . . . . ?
C39 C40 C45 C44 177.8(3) . . . . ?
C40 C41 C42 C43 2.1(5) . . . . ?
C41 C40 C45 C44 -0.8(4) . . . . ?
C41 C42 C43 C44 -2.4(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C40 0.5(5) . . . . ?
C45 C40 C41 C42 -0.5(4) . . . . ?
Cl2 C80 C81 Cl1 71.1(3) . . . . ?

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

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1413256'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H62 Gd2 O14, 4(C H Cl3)'
_chemical_formula_sum            'C80 H66 Cl12 Gd2 O14'
_chemical_formula_weight         1991.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.765
_cell_length_b                   13.856
_cell_length_c                   14.010
_cell_angle_alpha                102.86
_cell_angle_beta                 91.29
_cell_angle_gamma                108.64
_cell_volume                     2098.7
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      3.0304
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16631
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   41.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540   57.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   -3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -38.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   23.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 37
;
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      0.0397660000
_diffrn_orient_matrix_UB_12      0.0482502000
_diffrn_orient_matrix_UB_13      -0.0064899000
_diffrn_orient_matrix_UB_21      -0.0052000000
_diffrn_orient_matrix_UB_22      -0.0220125000
_diffrn_orient_matrix_UB_23      -0.0513765000
_diffrn_orient_matrix_UB_31      -0.0498246000
_diffrn_orient_matrix_UB_32      0.0169838000
_diffrn_orient_matrix_UB_33      -0.0066269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7679
_reflns_number_total             9287
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.209
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+2.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C31(H31), C3(H3), C13(H13), C19(H19), C24(H24), C9(H9), C28(H28),
 C25(H25), C20(H20), C5(H5), C12(H12), C38(H38), C26(H26), C27(H27), C21(H21),
 C11(H11), C4(H4), C23(H23), C10(H10), C22(H22), C34(H34), C37(H37), C35(H35),
 C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.45136(2) 0.56666(2) 0.40570(2) 0.03595(8) Uani 1 1 d . . . . .
O2 O 0.5631(3) 0.4625(2) 0.4373(2) 0.0386(7) Uani 1 1 d . . . . .
O5 O 0.2807(3) 0.4190(2) 0.3421(2) 0.0444(7) Uani 1 1 d . . . . .
O4 O 0.3564(3) 0.6007(2) 0.2768(2) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.7409(3) 0.4109(3) 0.5046(2) 0.0478(8) Uani 1 1 d . . . . .
O1 O 0.5234(3) 0.4629(3) 0.2522(2) 0.0478(8) Uani 1 1 d . . . . .
Cl5 Cl -0.2174(3) -0.3744(3) 0.0438(2) 0.1591(12) Uani 1 1 d . . . . .
O6 O 0.6431(3) 0.6666(2) 0.3813(3) 0.0477(8) Uani 1 1 d . . . . .
O7 O 0.4856(3) 0.7387(3) 0.4895(3) 0.0513(8) Uani 1 1 d . . . . .
C2 C 0.6229(4) 0.4362(4) 0.2757(4) 0.0437(11) Uani 1 1 d . . . . .
Cl4 Cl -0.1074(5) -0.1576(3) 0.0610(4) 0.215(2) Uani 1 1 d . . . . .
C7 C 0.6375(4) 0.4363(3) 0.3744(3) 0.0378(9) Uani 1 1 d . . . . .
C14 C 0.2400(5) 0.6151(4) 0.1458(3) 0.0445(11) Uani 1 1 d . . . . .
C6 C 0.7348(4) 0.4101(4) 0.4056(3) 0.0418(10) Uani 1 1 d . . . . .
Cl6 Cl -0.3258(4) -0.2292(5) 0.1424(4) 0.257(3) Uani 1 1 d . . . . .
C16 C 0.1767(4) 0.4591(4) 0.2193(4) 0.0448(11) Uani 1 1 d . . . . .
H16 H 0.1072 0.4342 0.1756 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2598(4) 0.5557(4) 0.2185(3) 0.0401(10) Uani 1 1 d . . . . .
C17 C 0.1906(4) 0.3964(3) 0.2818(3) 0.0397(10) Uani 1 1 d . . . . .
C31 C 0.6871(5) 0.8362(4) 0.4819(4) 0.0528(12) Uani 1 1 d . . . . .
H31 H 0.7475 0.9006 0.5057 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7157(4) 0.7582(4) 0.4168(3) 0.0417(10) Uani 1 1 d . . . . .
C32 C 0.5737(5) 0.8239(4) 0.5139(4) 0.0506(12) Uani 1 1 d . . . . .
C18 C 0.0920(4) 0.2957(4) 0.2797(4) 0.0430(10) Uani 1 1 d . . . . .
C29 C 0.8396(4) 0.7787(4) 0.3842(3) 0.0442(10) Uani 1 1 d . . . . .
C3 C 0.7003(5) 0.4118(5) 0.2104(4) 0.0617(15) Uani 1 1 d . . . . .
H3 H 0.6888 0.4123 0.1446 0.074 Uiso 1 1 calc R . . . .
C13 C 0.1287(5) 0.6016(5) 0.1013(4) 0.0583(14) Uani 1 1 d . . . . .
H13 H 0.0607 0.5511 0.1141 0.070 Uiso 1 1 calc R . . . .
C19 C 0.0164(5) 0.2361(4) 0.1956(4) 0.0579(14) Uani 1 1 d . . . . .
H19 H 0.0252 0.2584 0.1375 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8786(4) 0.6941(4) 0.3488(4) 0.0495(12) Uani 1 1 d . . . . .
H24 H 0.8291 0.6264 0.3480 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3390(6) 0.6880(5) 0.1223(5) 0.0699(17) Uani 1 1 d . . . . .
H9 H 0.4155 0.6976 0.1503 0.084 Uiso 1 1 calc R . . . .
C8 C 0.8215(6) 0.3657(6) 0.5388(5) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.8135 0.3663 0.6069 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.9028 0.4056 0.5315 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.8028 0.2947 0.5011 0.117 Uiso 1 1 calc GR . . . .
C28 C 0.9165(5) 0.8788(4) 0.3851(4) 0.0607(14) Uani 1 1 d . . . . .
H28 H 0.8924 0.9366 0.4095 0.073 Uiso 1 1 calc R . . . .
C25 C 0.9914(5) 0.7102(5) 0.3146(5) 0.0658(15) Uani 1 1 d . . . . .
H25 H 1.0170 0.6531 0.2913 0.079 Uiso 1 1 calc R . . . .
C20 C -0.0720(6) 0.1435(5) 0.1982(6) 0.082(2) Uani 1 1 d . . . . .
H20 H -0.1228 0.1035 0.1415 0.098 Uiso 1 1 calc R . . . .
C5 C 0.8132(5) 0.3848(5) 0.3409(4) 0.0588(14) Uani 1 1 d . . . . .
H5 H 0.8772 0.3669 0.3627 0.071 Uiso 1 1 calc R . . . .
C12 C 0.1166(7) 0.6618(6) 0.0380(5) 0.0773(19) Uani 1 1 d . . . . .
H12 H 0.0405 0.6530 0.0098 0.093 Uiso 1 1 calc R . . . .
C38 C 0.6142(6) 1.0162(5) 0.5883(5) 0.0753(19) Uani 1 1 d . . . . .
H38 H 0.6793 1.0329 0.5514 0.090 Uiso 1 1 calc R . . . .
C26 C 1.0651(5) 0.8088(6) 0.3147(5) 0.0766(19) Uani 1 1 d . . . . .
H26 H 1.1401 0.8186 0.2910 0.092 Uiso 1 1 calc R . . . .
C27 C 1.0282(6) 0.8937(5) 0.3501(5) 0.0745(18) Uani 1 1 d . . . . .
H27 H 1.0784 0.9610 0.3505 0.089 Uiso 1 1 calc R . . . .
C21 C -0.0858(6) 0.1100(5) 0.2829(6) 0.087(2) Uani 1 1 d . . . . .
H21 H -0.1455 0.0472 0.2835 0.104 Uiso 1 1 calc R . . . .
C11 C 0.2154(8) 0.7342(6) 0.0166(5) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.2066 0.7745 -0.0262 0.102 Uiso 1 1 calc R . . . .
C4 C 0.7965(6) 0.3862(5) 0.2442(4) 0.0681(17) Uani 1 1 d . . . . .
H4 H 0.8499 0.3699 0.2007 0.082 Uiso 1 1 calc R . . . .
C23 C 0.0773(5) 0.2601(4) 0.3653(4) 0.0590(14) Uani 1 1 d . . . . .
H23 H 0.1285 0.2989 0.4220 0.071 Uiso 1 1 calc R . . . .
C10 C 0.3261(8) 0.7476(5) 0.0572(5) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.3936 0.7964 0.0418 0.109 Uiso 1 1 calc R . . . .
C1 C 0.4872(7) 0.4462(6) 0.1509(4) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.4087 0.4525 0.1436 0.127 Uiso 1 1 calc GR . . . .
H1B H 0.4843 0.3772 0.1165 0.127 Uiso 1 1 calc GR . . . .
H1C H 0.5440 0.4976 0.1241 0.127 Uiso 1 1 calc GR . . . .
C22 C -0.0122(6) 0.1683(5) 0.3671(6) 0.082(2) Uani 1 1 d . . . . .
H22 H -0.0227 0.1458 0.4251 0.099 Uiso 1 1 calc R . . . .
C34 C 0.4525(6) 0.8885(6) 0.6365(6) 0.090(2) Uani 1 1 d . . . . .
H34 H 0.4066 0.8188 0.6317 0.108 Uiso 1 1 calc R . . . .
C37 C 0.5847(7) 1.0953(6) 0.6492(7) 0.099(3) Uani 1 1 d . . . . .
H37 H 0.6295 1.1651 0.6531 0.119 Uiso 1 1 calc R . . . .
C35 C 0.4240(7) 0.9695(8) 0.6999(7) 0.129(4) Uani 1 1 d . . . . .
H35 H 0.3609 0.9539 0.7389 0.155 Uiso 1 1 calc R . . . .
C40 C -0.1977(8) -0.2501(9) 0.1152(6) 0.117(3) Uani 1 1 d . . . . .
H40 H -0.1534 -0.2434 0.1777 0.140 Uiso 1 1 calc R . . . .
C36 C 0.4898(8) 1.0712(7) 0.7037(8) 0.128(4) Uani 1 1 d . . . . .
H36 H 0.4697 1.1251 0.7442 0.154 Uiso 1 1 calc R . . . .
C33 C 0.5485(5) 0.9125(4) 0.5813(4) 0.0594(15) Uani 1 1 d . . . . .
Cl1 Cl 0.3434(4) 0.2006(3) 0.2285(3) 0.1992(18) Uani 1 1 d . . . . .
Cl3 Cl 0.1812(4) 0.0039(3) 0.1370(4) 0.2033(17) Uani 1 1 d . . . . .
Cl2 Cl 0.3996(5) 0.0648(5) 0.0616(4) 0.277(3) Uani 1 1 d . . . . .
C39 C 0.3312(9) 0.0753(8) 0.1651(8) 0.124(3) Uani 1 1 d . . . . .
H39 H 0.3653 0.0437 0.2094 0.149 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8850(4) 2_666 ?
Gd1 O2 2.324(3) 2_666 ?
Gd1 O2 2.340(3) . ?
Gd1 O5 2.343(3) . ?
Gd1 O4 2.314(3) . ?
Gd1 O3 2.682(3) 2_666 ?
Gd1 O1 2.626(3) . ?
Gd1 O6 2.318(3) . ?
Gd1 O7 2.311(3) . ?
O2 Gd1 2.324(3) 2_666 ?
O2 C7 1.331(5) . ?
O5 C17 1.250(5) . ?
O4 C15 1.275(5) . ?
O3 Gd1 2.682(3) 2_666 ?
O3 C6 1.385(6) . ?
O3 C8 1.419(6) . ?
O1 C2 1.389(5) . ?
O1 C1 1.419(6) . ?
Cl5 C40 1.730(10) . ?
O6 C30 1.262(5) . ?
O7 C32 1.267(6) . ?
C2 C7 1.389(6) . ?
C2 C3 1.371(7) . ?
Cl4 C40 1.717(10) . ?
C7 C6 1.395(6) . ?
C14 C15 1.502(6) . ?
C14 C13 1.375(7) . ?
C14 C9 1.377(8) . ?
C6 C5 1.378(7) . ?
Cl6 C40 1.659(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.495(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.387(7) . ?
C31 C32 1.388(7) . ?
C30 C29 1.495(6) . ?
C32 C33 1.488(7) . ?
C18 C19 1.382(7) . ?
C18 C23 1.389(7) . ?
C29 C24 1.388(7) . ?
C29 C28 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.382(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.369(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.361(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(9) . ?
C38 C33 1.377(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(9) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.370(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.348(10) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.374(8) . ?
C10 H10 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.405(9) . ?
C34 C33 1.378(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.362(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.362(13) . ?
C40 H40 0.9800 . ?
C36 H36 0.9300 . ?
Cl1 C39 1.724(10) . ?
Cl3 C39 1.710(11) . ?
Cl2 C39 1.675(10) . ?
C39 H39 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 Gd1 33.46(7) . 2_666 ?
O2 Gd1 Gd1 33.72(6) 2_666 2_666 ?
O2 Gd1 O2 67.18(11) 2_666 . ?
O2 Gd1 O5 91.54(11) 2_666 . ?
O2 Gd1 O5 91.93(11) . . ?
O2 Gd1 O3 125.88(10) . 2_666 ?
O2 Gd1 O3 63.04(10) 2_666 2_666 ?
O2 Gd1 O1 63.54(10) . . ?
O2 Gd1 O1 128.53(10) 2_666 . ?
O5 Gd1 Gd1 92.09(7) . 2_666 ?
O5 Gd1 O3 70.01(11) . 2_666 ?
O5 Gd1 O1 76.44(11) . . ?
O4 Gd1 Gd1 164.41(8) . 2_666 ?
O4 Gd1 O2 145.61(11) . 2_666 ?
O4 Gd1 O2 141.23(11) . . ?
O4 Gd1 O5 72.55(11) . . ?
O4 Gd1 O3 82.73(11) . 2_666 ?
O4 Gd1 O1 78.16(11) . . ?
O4 Gd1 O6 94.48(12) . . ?
O3 Gd1 Gd1 94.70(7) 2_666 2_666 ?
O1 Gd1 Gd1 95.98(7) . 2_666 ?
O1 Gd1 O3 145.06(11) . 2_666 ?
O6 Gd1 Gd1 97.24(9) . 2_666 ?
O6 Gd1 O2 113.52(12) . 2_666 ?
O6 Gd1 O2 79.22(11) . . ?
O6 Gd1 O5 146.79(12) . . ?
O6 Gd1 O3 140.09(11) . 2_666 ?
O6 Gd1 O1 70.94(11) . . ?
O7 Gd1 Gd1 105.82(9) . 2_666 ?
O7 Gd1 O2 82.99(12) . 2_666 ?
O7 Gd1 O2 125.01(11) . . ?
O7 Gd1 O5 135.60(11) . . ?
O7 Gd1 O4 87.60(12) . . ?
O7 Gd1 O3 68.33(11) . 2_666 ?
O7 Gd1 O1 138.67(12) . . ?
O7 Gd1 O6 71.79(11) . . ?
Gd1 O2 Gd1 112.82(11) 2_666 . ?
C7 O2 Gd1 125.5(3) . 2_666 ?
C7 O2 Gd1 121.2(3) . . ?
C17 O5 Gd1 136.4(3) . . ?
C15 O4 Gd1 137.3(3) . . ?
C6 O3 Gd1 114.8(2) . 2_666 ?
C6 O3 C8 117.2(4) . . ?
C8 O3 Gd1 124.3(3) . 2_666 ?
C2 O1 Gd1 113.1(3) . . ?
C2 O1 C1 117.3(4) . . ?
C1 O1 Gd1 128.7(3) . . ?
C30 O6 Gd1 137.2(3) . . ?
C32 O7 Gd1 137.8(3) . . ?
O1 C2 C7 112.9(4) . . ?
C3 C2 O1 125.0(4) . . ?
C3 C2 C7 122.1(4) . . ?
O2 C7 C2 121.3(4) . . ?
O2 C7 C6 121.2(4) . . ?
C2 C7 C6 117.4(4) . . ?
C13 C14 C15 124.0(5) . . ?
C13 C14 C9 117.8(5) . . ?
C9 C14 C15 118.2(4) . . ?
O3 C6 C7 113.2(4) . . ?
C5 C6 O3 125.5(4) . . ?
C5 C6 C7 121.3(5) . . ?
C15 C16 H16 117.9 . . ?
C15 C16 C17 124.2(4) . . ?
C17 C16 H16 117.9 . . ?
O4 C15 C14 115.1(4) . . ?
O4 C15 C16 124.3(4) . . ?
C16 C15 C14 120.5(4) . . ?
O5 C17 C16 124.6(4) . . ?
O5 C17 C18 115.9(4) . . ?
C16 C17 C18 119.5(4) . . ?
C30 C31 H31 118.0 . . ?
C30 C31 C32 124.0(5) . . ?
C32 C31 H31 118.0 . . ?
O6 C30 C31 124.3(4) . . ?
O6 C30 C29 115.1(4) . . ?
C31 C30 C29 120.6(4) . . ?
O7 C32 C31 123.7(4) . . ?
O7 C32 C33 115.4(5) . . ?
C31 C32 C33 120.9(5) . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 C23 118.8(5) . . ?
C23 C18 C17 118.6(4) . . ?
C24 C29 C30 118.9(4) . . ?
C24 C29 C28 118.3(5) . . ?
C28 C29 C30 122.8(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.9(6) . . ?
C12 C13 H13 119.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C29 C24 H24 119.9 . . ?
C29 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C14 C9 H9 119.6 . . ?
C14 C9 C10 120.9(6) . . ?
C10 C9 H9 119.6 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.6 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.2 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C33 120.8(7) . . ?
C33 C38 H38 119.6 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 C23 119.5(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(7) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.8(8) . . ?
C36 C37 H37 120.1 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(9) . . ?
C36 C35 H35 120.4 . . ?
Cl5 C40 H40 106.7 . . ?
Cl4 C40 Cl5 109.7(5) . . ?
Cl4 C40 H40 106.7 . . ?
Cl6 C40 Cl5 113.9(7) . . ?
Cl6 C40 Cl4 112.7(6) . . ?
Cl6 C40 H40 106.7 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C38 C33 C32 123.0(6) . . ?
C38 C33 C34 119.2(6) . . ?
C34 C33 C32 117.8(5) . . ?
Cl1 C39 H39 107.8 . . ?
Cl3 C39 Cl1 108.0(5) . . ?
Cl3 C39 H39 107.8 . . ?
Cl2 C39 Cl1 116.5(6) . . ?
Cl2 C39 Cl3 108.6(7) . . ?
Cl2 C39 H39 107.8 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
