# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_gdhfacradprosa3
_database_code_depnum_ccdc_archive 'CCDC 1404060'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;







_audit_creation_date             2013-11-08T11:08:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C50 H37 F36 Gd2 I N4 O16'
_chemical_formula_moiety         'C50 H37 F36 Gd2 I N4 O16'
_chemical_formula_weight         2075.24

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5796(6)
_cell_length_b                   13.3674(5)
_cell_length_c                   23.2909(13)
_cell_angle_alpha                89.610(4)
_cell_angle_beta                 83.439(4)
_cell_angle_gamma                64.895(4)
_cell_volume                     3519.5(3)
_cell_formula_units_Z            2
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_hall  '-P 1'
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    8727
_cell_measurement_theta_min      1.7978
_cell_measurement_theta_max      29.0975

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

_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_min  0.78972
_exptl_absorpt_correction_T_max  1.00000
_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.
;

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

_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_number            27378
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.8
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             12415
_reflns_number_gt                9298
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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_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_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    
;   
Macrae, C. F., Edgington, P. R., McCabe, P. Pidcock, E., Shields, G. P.Taylor,
 R., Towler, M. & van de Streek, J. (2006).J. Appl. Cryst.
 39, 453--457
;
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+22.2942P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12874
_refine_ls_number_parameters     940
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.32
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.87
_refine_diff_density_rms         0.183

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.92481(3) 0.27485(3) 0.32536(2) 0.01916(11) Uani 1 1 d . . . . .
Gd2 Gd 1.29316(3) 0.36494(3) 0.19510(2) 0.02167(12) Uani 1 1 d . . . . .
I1 I 1.59241(6) -0.25544(5) 0.13177(3) 0.0473(2) Uani 1 1 d . . . . .
F1 F 0.8652(5) 0.0845(4) 0.1568(2) 0.0419(13) Uani 1 1 d . . . . .
O10 O 1.4242(5) 0.1909(4) 0.2277(2) 0.0275(13) Uani 1 1 d . . . . .
O4 O 0.7400(5) 0.2635(4) 0.3347(3) 0.0312(14) Uani 1 1 d . . . . .
O7 O 0.9824(5) 0.4122(4) 0.3629(2) 0.0261(12) Uani 1 1 d . . . . .
O15 O 1.4810(5) 0.3668(4) 0.1841(3) 0.0341(14) Uani 1 1 d . . . . .
O16 O 1.2081(5) 0.3463(4) 0.2886(2) 0.0256(12) Uani 1 1 d . . . . .
H16A H 1.1573 0.4096 0.3023 0.038 Uiso 1 1 d R U . . .
H16B H 1.2621 0.3197 0.3107 0.038 Uiso 1 1 d R U . . .
O13 O 1.0915(5) 0.5093(4) 0.2067(3) 0.0330(14) Uani 1 1 d . . . . .
O2 O 0.9567(5) 0.1469(4) 0.2473(2) 0.0237(12) Uani 1 1 d . . . . .
O5 O 0.7714(5) 0.4560(4) 0.3199(2) 0.0272(13) Uani 1 1 d . . . . .
O8 O 0.9680(5) 0.3590(4) 0.2410(2) 0.0271(13) Uani 1 1 d . . . . .
H8A H 0.9663 0.4211 0.2507 0.041 Uiso 1 1 d R U . . .
H8B H 0.9165 0.3694 0.218 0.041 Uiso 1 1 d R U . . .
O9 O 1.1614(5) 0.2980(4) 0.1654(2) 0.0236(12) Uani 1 1 d . . . . .
O11 O 1.4002(5) 0.2468(4) 0.1127(3) 0.0347(14) Uani 1 1 d . . . . .
O6 O 0.8496(5) 0.3152(4) 0.4237(2) 0.0280(13) Uani 1 1 d . . . . .
O14 O 1.2840(5) 0.5162(4) 0.2514(2) 0.0301(13) Uani 1 1 d . . . . .
O12 O 1.2823(5) 0.4907(4) 0.1231(3) 0.0318(14) Uani 1 1 d . . . . .
O1 O 1.1344(4) 0.1931(4) 0.3213(2) 0.0216(12) Uani 1 1 d . . . . .
O3 O 0.9569(5) 0.1015(4) 0.3653(2) 0.0267(13) Uani 1 1 d . . . . .
N1 N 1.2135(5) 0.1001(4) 0.3425(3) 0.0185(13) Uani 1 1 d . . . . .
N3 N 1.1550(5) 0.2410(5) 0.1200(3) 0.0237(15) Uani 1 1 d . . . . .
C1 C 1.2942(6) 0.0147(5) 0.3117(3) 0.0184(16) Uani 1 1 d . . . . .
N2 N 1.3681(5) -0.0572(5) 0.3470(3) 0.0222(14) Uani 1 1 d . . . . .
C2 C 1.3159(6) -0.0030(5) 0.2489(3) 0.0197(16) Uani 1 1 d . . . . .
C18 C 1.3147(7) -0.0247(6) 0.4085(3) 0.0263(18) Uani 1 1 d . . . . .
C15 C 1.2403(7) 0.1018(6) 0.4032(3) 0.0209(16) Uani 1 1 d . . . . .
C17 C 1.1280(7) 0.1519(6) 0.4457(3) 0.0257(18) Uani 1 1 d . . . . .
H17A H 1.1487 0.1517 0.485 0.039 Uiso 1 1 calc R U . . .
H17B H 1.0803 0.2282 0.4358 0.039 Uiso 1 1 calc R U . . .
H17C H 1.0825 0.1083 0.4437 0.039 Uiso 1 1 calc R U . . .
F3 F 0.9457(6) -0.0830(4) 0.1817(2) 0.0502(15) Uani 1 1 d . . . . .
F2 F 1.0552(5) -0.0021(4) 0.1523(2) 0.0453(14) Uani 1 1 d . . . . .
N4 N 1.1923(6) 0.1028(5) 0.0597(3) 0.0292(16) Uani 1 1 d . . . . .
C23 C 0.9354(7) -0.0066(6) 0.2912(4) 0.0268(18) Uani 1 1 d . . . . .
H23 H 0.9224 -0.0701 0.284 0.032 Uiso 1 1 calc R U . . .
C8 C 1.2067(7) 0.1334(6) 0.1117(3) 0.0266(18) Uani 1 1 d . . . . .
C7 C 1.2768(7) 0.0549(6) 0.1518(3) 0.0230(17) Uani 1 1 d . . . . .
C22 C 0.9485(7) 0.0550(6) 0.2455(4) 0.0253(18) Uani 1 1 d . . . . .
C6 C 1.2476(6) 0.0715(6) 0.2113(3) 0.0211(17) Uani 1 1 d . . . . .
H6 H 1.1794 0.1351 0.2266 0.025 Uiso 1 1 calc R U . . .
C33 C 0.8596(8) 0.4810(6) 0.4522(4) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.8307 0.5399 0.4807 0.038 Uiso 1 1 calc R U . . .
C5 C 1.3759(7) -0.0390(6) 0.1289(4) 0.0276(18) Uani 1 1 d . . . . .
H5 H 1.3967 -0.051 0.0882 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9408(7) 0.0224(6) 0.3471(4) 0.0242(18) Uani 1 1 d . . . . .
C34 C 0.9347(7) 0.4816(6) 0.4044(4) 0.0266(18) Uani 1 1 d . . . . .
C21 C 0.9528(8) 0.0135(6) 0.1836(4) 0.0300(19) Uani 1 1 d . . . . .
C3 C 1.4165(7) -0.0971(6) 0.2251(3) 0.0264(18) Uani 1 1 d . . . . .
H3 H 1.4655 -0.1485 0.2499 0.032 Uiso 1 1 calc R U . . .
C19 C 1.2397(8) -0.0876(6) 0.4252(4) 0.033(2) Uani 1 1 d . . . . .
H19A H 1.2036 -0.0676 0.4655 0.05 Uiso 1 1 calc R U . . .
H19B H 1.1775 -0.0681 0.3999 0.05 Uiso 1 1 calc R U . . .
H19C H 1.29 -0.1673 0.421 0.05 Uiso 1 1 calc R U . . .
C32 C 0.8259(7) 0.3941(7) 0.4590(4) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.9226(6) -0.0521(6) 0.3942(3) 0.0287(19) Uani 1 1 d D . . . .
C16 C 1.3119(7) 0.1694(6) 0.4045(4) 0.0294(19) Uani 1 1 d . . . . .
H16C H 1.3314 0.1725 0.4438 0.044 Uiso 1 1 calc R U . . .
H16D H 1.385 0.1345 0.3778 0.044 Uiso 1 1 calc R U . . .
H16E H 1.2652 0.2445 0.3928 0.044 Uiso 1 1 calc R U . . .
F20 F 1.5447(4) 0.0335(4) 0.2945(2) 0.0438(14) Uani 1 1 d . . . . .
F14 F 0.8209(6) 0.3032(4) 0.5451(2) 0.0567(16) Uani 1 1 d . . . . .
F10 F 0.5020(5) 0.6718(4) 0.3720(3) 0.077(2) Uani 1 1 d . . . . .
F12 F 0.6757(6) 0.6623(4) 0.3715(4) 0.076(2) Uani 1 1 d . . . . .
F19 F 1.6788(5) 0.0826(6) 0.2599(3) 0.073(2) Uani 1 1 d . . . . .
F15 F 0.7163(6) 0.4766(5) 0.5503(3) 0.070(2) Uani 1 1 d . . . . .
F11 F 0.6057(6) 0.6661(4) 0.2933(3) 0.0661(19) Uani 1 1 d . . . . .
F21 F 1.6670(6) -0.0576(5) 0.2221(3) 0.082(2) Uani 1 1 d . . . . .
F13 F 0.6630(6) 0.3689(7) 0.5062(3) 0.080(2) Uani 1 1 d . . . . .
C27 C 0.6396(8) 0.3302(7) 0.3562(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 1.4437(7) -0.1148(6) 0.1658(3) 0.0256(18) Uani 1 1 d . . . . .
C37 C 1.5220(7) 0.1213(7) 0.2048(4) 0.0293(19) Uani 1 1 d . . . . .
C9 C 1.1013(8) 0.2972(6) 0.0677(4) 0.032(2) Uani 1 1 d . . . . .
C38 C 1.5681(8) 0.1077(7) 0.1463(4) 0.035(2) Uani 1 1 d . . . . .
H38 H 1.6462 0.0533 0.1348 0.042 Uiso 1 1 calc R U . . .
C36 C 1.6029(8) 0.0449(7) 0.2453(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 1.0966(9) 0.1988(7) 0.0356(4) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.5965(8) 0.4455(7) 0.3621(4) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.5181 0.4877 0.3801 0.043 Uiso 1 1 calc R U . . .
C20 C 1.4116(8) -0.0534(7) 0.4481(4) 0.039(2) Uani 1 1 d . . . . .
H20A H 1.3754 -0.0316 0.4882 0.059 Uiso 1 1 calc R U . . .
H20B H 1.4615 -0.1333 0.4448 0.059 Uiso 1 1 calc R U . . .
H20C H 1.4602 -0.0138 0.4366 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6106(8) 0.6255(7) 0.3456(5) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.7531(9) 0.3869(8) 0.5158(4) 0.042(2) Uani 1 1 d . . . . .
C39 C 1.5037(8) 0.1705(7) 0.1054(4) 0.040(2) Uani 1 1 d . . . . .
C35 C 0.9675(8) 0.5794(7) 0.3999(4) 0.039(2) Uani 1 1 d D . . . .
C29 C 0.6654(8) 0.4991(6) 0.3422(4) 0.033(2) Uani 1 1 d . . . . .
C40 C 1.5574(8) 0.1490(7) 0.0425(5) 0.058(3) Uani 1 1 d D . . . .
C12 C 0.9794(9) 0.1894(9) 0.0547(5) 0.056(3) Uani 1 1 d . . . . .
H12A H 0.9139 0.2509 0.0398 0.084 Uiso 1 1 calc R U . . .
H12B H 0.9847 0.1192 0.0394 0.084 Uiso 1 1 calc R U . . .
H12C H 0.9653 0.1923 0.097 0.084 Uiso 1 1 calc R U . . .
C13 C 0.9852(10) 0.3955(8) 0.0853(5) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.9515 0.4311 0.0507 0.095 Uiso 1 1 calc R U . . .
H13B H 0.9304 0.3709 0.1076 0.095 Uiso 1 1 calc R U . . .
H13C H 0.9983 0.4483 0.1092 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5590(9) 0.2752(9) 0.3793(6) 0.060(3) Uani 1 1 d D . . . .
C14 C 1.1874(11) 0.3393(9) 0.0354(5) 0.059(3) Uani 1 1 d . . . . .
H14A H 1.1548 0.3766 0.0009 0.089 Uiso 1 1 calc R U . . .
H14B H 1.198 0.3915 0.061 0.089 Uiso 1 1 calc R U . . .
H14C H 1.2639 0.2766 0.0239 0.089 Uiso 1 1 calc R U . . .
C11 C 1.1177(11) 0.1968(9) -0.0293(4) 0.060(3) Uani 1 1 d . . . . .
H11A H 1.0536 0.2605 -0.0436 0.091 Uiso 1 1 calc R U . . .
H11B H 1.1933 0.2002 -0.0412 0.091 Uiso 1 1 calc R U . . .
H11C H 1.1199 0.1283 -0.0455 0.091 Uiso 1 1 calc R U . . .
F26 F 0.8610(5) 0.6154(4) 0.2270(3) 0.0580(18) Uani 1 1 d . . . . .
F25 F 0.8889(8) 0.7546(6) 0.2491(3) 0.092(3) Uani 1 1 d . . . . .
C41 C 0.9194(8) 0.6752(7) 0.2110(4) 0.036(2) Uani 1 1 d . . . . .
F27 F 0.8808(8) 0.7246(8) 0.1645(3) 0.098(3) Uani 1 1 d . . . . .
C45 C 1.2760(8) 0.6347(8) 0.0648(4) 0.0527(17) Uani 1 1 d D U . . .
C46 C 1.2768(7) 0.6845(7) 0.2809(4) 0.0469(14) Uani 1 1 d D . . . .
C50 C 1.6492(9) 0.4008(7) 0.1667(4) 0.0469(14) Uani 1 1 d D . . . .
C42A C 1.0495(18) 0.6082(18) 0.2233(10) 0.0527(17) Uani 0.501(3) 1 d . . P A 1
C43A C 1.1048(18) 0.6713(18) 0.2439(9) 0.0527(17) Uani 0.501(3) 1 d . . P A 1
H43A H 1.0621 0.7494 0.249 0.063 Uiso 0.501(3) 1 calc R U P A 1
C44A C 1.2202(18) 0.6208(18) 0.2567(10) 0.0527(17) Uani 0.501(3) 1 d . . P A 1
C42B C 1.0487(18) 0.6049(18) 0.1832(10) 0.0527(17) Uani 0.499(3) 1 d . . P A 2
C43B C 1.1060(18) 0.6503(18) 0.1421(9) 0.0527(17) Uani 0.499(3) 1 d . . P A 2
H43B H 1.064 0.7249 0.1323 0.063 Uiso 0.499(3) 1 calc R U P A 2
C44B C 1.2199(18) 0.5911(17) 0.1158(10) 0.0527(17) Uani 0.499(3) 1 d . . P A 2
C47A C 1.3428(17) 0.5295(15) 0.1003(10) 0.0469(14) Uani 0.501(3) 1 d . . P A 3
C48A C 1.4603(17) 0.5019(15) 0.1086(10) 0.0469(14) Uani 0.501(3) 1 d . . P A 3
H48A H 1.5016 0.5388 0.088 0.056 Uiso 0.501(3) 1 calc R U P A 3
C49A C 1.5176(17) 0.4212(15) 0.1467(10) 0.0469(14) Uani 0.501(3) 1 d . . P A 3
C47B C 1.3398(17) 0.5694(15) 0.2488(10) 0.0469(14) Uani 0.499(3) 1 d . . P A 4
C48B C 1.4557(17) 0.5411(15) 0.2232(10) 0.0469(14) Uani 0.499(3) 1 d . . P A 4
H48B H 1.4896 0.5924 0.2246 0.056 Uiso 0.499(3) 1 calc R U P A 4
C49B C 1.5202(17) 0.4382(15) 0.1960(10) 0.0469(14) Uani 0.499(3) 1 d . . P A 4
F31A F 1.6865(13) 0.4778(10) 0.1763(7) 0.089(2) Uani 0.501(3) 1 d D . P A 5
F32A F 1.7089(12) 0.3237(11) 0.2057(6) 0.089(2) Uani 0.501(3) 1 d D . P A 5
F33A F 1.6841(12) 0.3517(12) 0.1186(5) 0.089(2) Uani 0.501(3) 1 d D . P A 5
F31B F 1.6624(13) 0.4503(12) 0.2088(6) 0.089(2) Uani 0.499(3) 1 d D . P A 6
F32B F 1.7169(12) 0.2994(9) 0.1569(7) 0.089(2) Uani 0.499(3) 1 d D . P A 6
F33B F 1.6836(12) 0.4498(11) 0.1186(6) 0.089(2) Uani 0.499(3) 1 d D . P A 6
F34A F 1.2568(13) 0.6687(14) 0.3371(6) 0.0765(18) Uani 0.501(3) 1 d D . P A 7
F35A F 1.3351(11) 0.7447(10) 0.2767(6) 0.0765(18) Uani 0.501(3) 1 d D . P A 7
F36A F 1.1713(10) 0.7367(11) 0.2663(7) 0.0765(18) Uani 0.501(3) 1 d D . P A 7
F34B F 1.3048(13) 0.6622(14) 0.3361(5) 0.0765(18) Uani 0.499(3) 1 d D . P A 8
F35B F 1.3814(10) 0.6655(10) 0.2513(6) 0.0765(18) Uani 0.499(3) 1 d D . P A 8
F36B F 1.2133(11) 0.7938(9) 0.2801(7) 0.0765(18) Uani 0.499(3) 1 d D . P A 8
F16A F 0.9558(11) 0.6276(9) 0.3526(5) 0.0620(16) Uani 0.501(3) 1 d D . P A 9
F17A F 1.0814(10) 0.5285(8) 0.4017(5) 0.0620(16) Uani 0.501(3) 1 d D . P A 9
F18A F 0.9287(12) 0.6520(10) 0.4437(5) 0.0620(16) Uani 0.501(3) 1 d D . P A 9
F16B F 0.9101(11) 0.6617(8) 0.3651(5) 0.0620(16) Uani 0.499(3) 1 d D . P A 10
F17B F 1.0707(10) 0.5515(9) 0.3771(5) 0.0620(16) Uani 0.499(3) 1 d D . P A 10
F18B F 0.9492(12) 0.6304(10) 0.4506(5) 0.0620(16) Uani 0.499(3) 1 d D . P A 10
F22A F 1.5329(12) 0.0721(10) 0.0185(6) 0.0720(19) Uani 0.501(3) 1 d D . P A 11
F23A F 1.5215(13) 0.2350(10) 0.0087(6) 0.0720(19) Uani 0.501(3) 1 d D . P A 11
F24A F 1.6777(9) 0.1091(11) 0.0350(8) 0.0720(19) Uani 0.501(3) 1 d D . P A 11
F22B F 1.4914(11) 0.1175(11) 0.0115(6) 0.0720(19) Uani 0.499(3) 1 d D . P A 12
F23B F 1.5539(14) 0.2429(9) 0.0212(6) 0.0720(19) Uani 0.499(3) 1 d D . P A 12
F24B F 1.6675(10) 0.0730(10) 0.0339(8) 0.0720(19) Uani 0.499(3) 1 d D . P A 12
F4A F 0.9576(10) -0.1569(7) 0.3799(6) 0.0487(14) Uani 0.501(3) 1 d D . P A 13
F5A F 0.8049(8) -0.0074(8) 0.4158(5) 0.0487(14) Uani 0.501(3) 1 d D . P A 13
F6A F 0.9766(11) -0.0534(11) 0.4414(6) 0.0487(14) Uani 0.501(3) 1 d D . P A 13
F4B F 1.0068(9) -0.1590(7) 0.3807(5) 0.0487(14) Uani 0.499(3) 1 d D . P A 14
F5B F 0.8186(8) -0.0537(9) 0.3980(5) 0.0487(14) Uani 0.499(3) 1 d D . P A 14
F6B F 0.9448(11) -0.0270(11) 0.4456(5) 0.0487(14) Uani 0.499(3) 1 d D . P A 14
F7A F 0.4704(10) 0.3110(10) 0.3512(7) 0.0707(17) Uani 0.5 1 d D . P B 15
F8A F 0.6101(12) 0.1717(10) 0.3794(8) 0.0707(17) Uani 0.5 1 d D . P B 15
F9A F 0.4929(10) 0.3094(10) 0.4332(7) 0.0707(17) Uani 0.5 1 d D . P B 15
F7B F 0.5044(10) 0.2817(10) 0.3273(6) 0.0707(17) Uani 0.5 1 d D . P B 16
F8B F 0.6017(12) 0.1775(10) 0.3885(8) 0.0707(17) Uani 0.5 1 d D . P B 16
F9B F 0.4645(10) 0.3379(10) 0.4133(6) 0.0707(17) Uani 0.5 1 d D . P B 16
F28A F 1.2118(15) 0.7434(11) 0.0579(7) 0.108(2) Uani 0.501(3) 1 d D U P A 17
F29A F 1.2930(15) 0.5903(14) 0.0143(6) 0.108(2) Uani 0.501(3) 1 d D U P A 17
F30A F 1.3752(12) 0.6316(14) 0.0781(6) 0.108(2) Uani 0.501(3) 1 d D U P A 17
F28B F 1.2087(15) 0.7315(12) 0.0809(7) 0.108(2) Uani 0.499(3) 1 d D U P A 18
F29B F 1.2300(15) 0.6003(15) 0.0232(6) 0.108(2) Uani 0.499(3) 1 d D U P A 18
F30B F 1.3660(12) 0.6378(14) 0.0277(6) 0.108(2) Uani 0.499(3) 1 d D U P A 18



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.350(5) . ?
Gd1 O1 2.378(5) . ?
Gd1 O4 2.378(6) . ?
Gd1 O3 2.379(5) . ?
Gd1 O8 2.380(5) . ?
Gd1 O5 2.385(5) . ?
Gd1 O2 2.385(5) . ?
Gd1 O7 2.441(5) . ?
Gd2 O12 2.341(5) . ?
Gd2 O9 2.357(6) . ?
Gd2 O15 2.359(6) . ?
Gd2 O14 2.371(6) . ?
Gd2 O16 2.373(5) . ?
Gd2 O11 2.374(6) . ?
Gd2 O10 2.390(5) . ?
Gd2 O13 2.435(5) . ?
I1 C4 2.088(7) . ?
F1 C21 1.330(10) . ?
O10 C37 1.246(9) . ?
O4 C27 1.244(10) . ?
O7 C34 1.250(9) . ?
O15 C49B 1.29(2) . ?
O15 C49A 1.30(2) . ?
O13 C42A 1.24(2) . ?
O13 C42B 1.30(2) . ?
O2 C22 1.277(9) . ?
O5 C29 1.254(10) . ?
O9 N3 1.337(8) . ?
O11 C39 1.261(10) . ?
O6 C32 1.251(10) . ?
O14 C47B 1.19(2) . ?
O14 C44A 1.28(2) . ?
O12 C47A 1.17(2) . ?
O12 C44B 1.26(2) . ?
O1 N1 1.354(7) . ?
O3 C24 1.244(9) . ?
N1 C1 1.307(9) . ?
N1 C15 1.494(9) . ?
N3 C8 1.307(10) . ?
N3 C9 1.499(10) . ?
C1 N2 1.367(9) . ?
C1 C2 1.460(10) . ?
N2 C18 1.493(9) . ?
C2 C6 1.390(10) . ?
C2 C3 1.410(10) . ?
C18 C19 1.528(11) . ?
C18 C20 1.529(12) . ?
C18 C15 1.558(10) . ?
C15 C17 1.520(10) . ?
C15 C16 1.524(11) . ?
F3 C21 1.332(9) . ?
F2 C21 1.339(10) . ?
N4 C8 1.337(10) . ?
N4 C10 1.499(11) . ?
C23 C24 1.378(12) . ?
C23 C22 1.380(11) . ?
C8 C7 1.463(10) . ?
C7 C6 1.387(10) . ?
C7 C5 1.394(10) . ?
C22 C21 1.534(12) . ?
C33 C34 1.377(12) . ?
C33 C32 1.398(12) . ?
C5 C4 1.385(11) . ?
C24 C25 1.539(11) . ?
C34 C35 1.529(12) . ?
C3 C4 1.381(11) . ?
C32 C31 1.547(12) . ?
C25 F4A 1.310(10) . ?
C25 F5B 1.310(10) . ?
C25 F6B 1.335(11) . ?
C25 F6A 1.353(11) . ?
C25 F5A 1.374(10) . ?
C25 F4B 1.381(10) . ?
F20 C36 1.331(10) . ?
F14 C31 1.325(11) . ?
F10 C30 1.313(11) . ?
F12 C30 1.319(11) . ?
F19 C36 1.328(11) . ?
F15 C31 1.325(11) . ?
F11 C30 1.327(12) . ?
F21 C36 1.338(11) . ?
F13 C31 1.297(12) . ?
C27 C28 1.402(11) . ?
C27 C26 1.536(14) . ?
C37 C38 1.400(12) . ?
C37 C36 1.515(12) . ?
C9 C13 1.507(12) . ?
C9 C14 1.543(13) . ?
C9 C10 1.544(13) . ?
C38 C39 1.361(13) . ?
C10 C11 1.503(13) . ?
C10 C12 1.547(14) . ?
C28 C29 1.383(12) . ?
C30 C29 1.529(12) . ?
C39 C40 1.516(14) . ?
C35 F17B 1.241(13) . ?
C35 F16A 1.263(14) . ?
C35 F17A 1.305(14) . ?
C35 F18A 1.311(14) . ?
C35 F18B 1.314(14) . ?
C35 F16B 1.354(15) . ?
C40 F24B 1.318(11) . ?
C40 F23B 1.332(12) . ?
C40 F23A 1.332(12) . ?
C40 F22A 1.335(11) . ?
C40 F22B 1.351(12) . ?
C40 F24A 1.365(11) . ?
C26 F8B 1.211(16) . ?
C26 F8A 1.254(16) . ?
C26 F7A 1.269(17) . ?
C26 F9B 1.300(17) . ?
C26 F9A 1.387(18) . ?
C26 F7B 1.444(17) . ?
F26 C41 1.323(10) . ?
F25 C41 1.285(11) . ?
C41 F27 1.297(11) . ?
C41 C42B 1.56(2) . ?
C41 C42A 1.56(2) . ?
C45 F28B 1.239(12) . ?
C45 F29A 1.274(12) . ?
C45 F30A 1.305(12) . ?
C45 F28A 1.350(12) . ?
C45 F29B 1.357(13) . ?
C45 F30B 1.358(12) . ?
C45 C44B 1.55(2) . ?
C45 C47A 1.58(2) . ?
C46 F36A 1.295(11) . ?
C46 F35A 1.297(11) . ?
C46 F35B 1.335(11) . ?
C46 F34A 1.336(12) . ?
C46 F36B 1.337(11) . ?
C46 F34B 1.370(12) . ?
C46 C44A 1.47(3) . ?
C46 C47B 1.55(2) . ?
C50 F33A 1.239(11) . ?
C50 F31B 1.250(12) . ?
C50 F32B 1.263(11) . ?
C50 F31A 1.329(12) . ?
C50 F32A 1.392(12) . ?
C50 F33B 1.412(11) . ?
C50 C49B 1.55(2) . ?
C50 C49A 1.68(2) . ?
C42A C43A 1.42(3) . ?
C43A C44A 1.38(3) . ?
C42B C43B 1.42(3) . ?
C43B C44B 1.38(3) . ?
C47A C48A 1.40(3) . ?
C48A C49A 1.39(3) . ?
C47B C48B 1.40(3) . ?
C48B C49B 1.38(3) . ?

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
O6 Gd1 O1 106.38(19) . . ?
O6 Gd1 O4 74.3(2) . . ?
O1 Gd1 O4 151.85(17) . . ?
O6 Gd1 O3 74.50(18) . . ?
O1 Gd1 O3 79.83(17) . . ?
O4 Gd1 O3 73.23(19) . . ?
O6 Gd1 O8 141.39(18) . . ?
O1 Gd1 O8 81.74(18) . . ?
O4 Gd1 O8 115.8(2) . . ?
O3 Gd1 O8 143.48(18) . . ?
O6 Gd1 O5 79.98(18) . . ?
O1 Gd1 O5 136.82(18) . . ?
O4 Gd1 O5 71.32(18) . . ?
O3 Gd1 O5 140.66(18) . . ?
O8 Gd1 O5 69.90(18) . . ?
O6 Gd1 O2 142.12(18) . . ?
O1 Gd1 O2 85.32(18) . . ?
O4 Gd1 O2 78.99(18) . . ?
O3 Gd1 O2 72.35(18) . . ?
O8 Gd1 O2 74.96(18) . . ?
O5 Gd1 O2 116.14(19) . . ?
O6 Gd1 O7 71.04(18) . . ?
O1 Gd1 O7 72.07(17) . . ?
O4 Gd1 O7 131.44(17) . . ?
O3 Gd1 O7 126.23(19) . . ?
O8 Gd1 O7 76.22(19) . . ?
O5 Gd1 O7 70.02(19) . . ?
O2 Gd1 O7 145.48(17) . . ?
O12 Gd2 O9 99.54(19) . . ?
O12 Gd2 O15 75.5(2) . . ?
O9 Gd2 O15 149.97(19) . . ?
O12 Gd2 O14 79.5(2) . . ?
O9 Gd2 O14 138.11(18) . . ?
O15 Gd2 O14 70.98(19) . . ?
O12 Gd2 O16 143.65(18) . . ?
O9 Gd2 O16 82.51(18) . . ?
O15 Gd2 O16 119.2(2) . . ?
O14 Gd2 O16 75.52(18) . . ?
O12 Gd2 O11 77.5(2) . . ?
O9 Gd2 O11 75.66(19) . . ?
O15 Gd2 O11 74.4(2) . . ?
O14 Gd2 O11 142.1(2) . . ?
O16 Gd2 O11 136.72(18) . . ?
O12 Gd2 O10 141.73(18) . . ?
O9 Gd2 O10 94.39(18) . . ?
O15 Gd2 O10 74.71(19) . . ?
O14 Gd2 O10 112.24(19) . . ?
O16 Gd2 O10 73.28(17) . . ?
O11 Gd2 O10 71.71(19) . . ?
O12 Gd2 O13 72.88(19) . . ?
O9 Gd2 O13 69.24(18) . . ?
O15 Gd2 O13 133.65(18) . . ?
O14 Gd2 O13 70.6(2) . . ?
O16 Gd2 O13 74.13(19) . . ?
O11 Gd2 O13 128.7(2) . . ?
O10 Gd2 O13 145.11(19) . . ?
C37 O10 Gd2 130.5(5) . . ?
C27 O4 Gd1 131.2(5) . . ?
C34 O7 Gd1 130.2(5) . . ?
C49B O15 Gd2 134.7(9) . . ?
C49A O15 Gd2 126.3(10) . . ?
C42A O13 Gd2 131.8(11) . . ?
C42B O13 Gd2 129.2(10) . . ?
C22 O2 Gd1 131.9(5) . . ?
C29 O5 Gd1 131.3(5) . . ?
N3 O9 Gd2 137.7(4) . . ?
C39 O11 Gd2 130.4(6) . . ?
C32 O6 Gd1 135.5(5) . . ?
C47B O14 Gd2 134.0(11) . . ?
C44A O14 Gd2 136.9(11) . . ?
C47A O12 Gd2 137.5(12) . . ?
C44B O12 Gd2 136.8(10) . . ?
N1 O1 Gd1 133.5(4) . . ?
C24 O3 Gd1 131.3(5) . . ?
C1 N1 O1 125.8(6) . . ?
C1 N1 C15 111.8(6) . . ?
O1 N1 C15 119.8(5) . . ?
C8 N3 O9 125.7(6) . . ?
C8 N3 C9 111.8(7) . . ?
O9 N3 C9 121.8(6) . . ?
N1 C1 N2 109.7(6) . . ?
N1 C1 C2 128.3(6) . . ?
N2 C1 C2 121.7(6) . . ?
C1 N2 C18 109.0(6) . . ?
C6 C2 C3 118.4(7) . . ?
C6 C2 C1 123.6(6) . . ?
C3 C2 C1 117.9(6) . . ?
N2 C18 C19 107.8(7) . . ?
N2 C18 C20 110.4(7) . . ?
C19 C18 C20 110.1(7) . . ?
N2 C18 C15 100.0(6) . . ?
C19 C18 C15 113.5(7) . . ?
C20 C18 C15 114.4(7) . . ?
N1 C15 C17 111.6(6) . . ?
N1 C15 C16 106.8(6) . . ?
C17 C15 C16 110.7(6) . . ?
N1 C15 C18 98.9(5) . . ?
C17 C15 C18 114.4(6) . . ?
C16 C15 C18 113.6(7) . . ?
C8 N4 C10 109.0(6) . . ?
C24 C23 C22 121.2(7) . . ?
N3 C8 N4 111.1(7) . . ?
N3 C8 C7 125.7(7) . . ?
N4 C8 C7 123.1(7) . . ?
C6 C7 C5 119.6(7) . . ?
C6 C7 C8 122.0(6) . . ?
C5 C7 C8 118.4(7) . . ?
O2 C22 C23 128.1(8) . . ?
O2 C22 C21 112.9(7) . . ?
C23 C22 C21 119.1(7) . . ?
C7 C6 C2 121.4(7) . . ?
C34 C33 C32 120.4(7) . . ?
C4 C5 C7 119.5(7) . . ?
O3 C24 C23 129.2(7) . . ?
O3 C24 C25 114.8(7) . . ?
C23 C24 C25 116.0(7) . . ?
O7 C34 C33 129.4(8) . . ?
O7 C34 C35 113.2(7) . . ?
C33 C34 C35 117.4(7) . . ?
F1 C21 F3 106.8(7) . . ?
F1 C21 F2 108.0(7) . . ?
F3 C21 F2 106.4(6) . . ?
F1 C21 C22 112.0(6) . . ?
F3 C21 C22 112.9(7) . . ?
F2 C21 C22 110.4(7) . . ?
C4 C3 C2 120.1(7) . . ?
O6 C32 C33 127.3(8) . . ?
O6 C32 C31 112.5(8) . . ?
C33 C32 C31 120.2(8) . . ?
F5B C25 F6B 111.2(8) . . ?
F4A C25 F6A 104.1(9) . . ?
F4A C25 F5A 109.1(8) . . ?
F6A C25 F5A 103.1(8) . . ?
F5B C25 F4B 107.4(7) . . ?
F6B C25 F4B 104.4(8) . . ?
F4A C25 C24 117.5(8) . . ?
F5B C25 C24 113.5(8) . . ?
F6B C25 C24 111.8(9) . . ?
F6A C25 C24 113.6(9) . . ?
F5A C25 C24 108.3(7) . . ?
F4B C25 C24 108.0(7) . . ?
O4 C27 C28 127.1(8) . . ?
O4 C27 C26 113.8(7) . . ?
C28 C27 C26 119.1(8) . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 I1 119.3(6) . . ?
C5 C4 I1 119.7(6) . . ?
O10 C37 C38 127.8(8) . . ?
O10 C37 C36 116.2(7) . . ?
C38 C37 C36 116.0(7) . . ?
N3 C9 C13 110.6(7) . . ?
N3 C9 C14 107.4(7) . . ?
C13 C9 C14 108.1(8) . . ?
N3 C9 C10 99.8(6) . . ?
C13 C9 C10 117.0(9) . . ?
C14 C9 C10 113.4(8) . . ?
C39 C38 C37 121.7(8) . . ?
F19 C36 F20 106.6(8) . . ?
F19 C36 F21 107.0(8) . . ?
F20 C36 F21 105.9(8) . . ?
F19 C36 C37 111.1(8) . . ?
F20 C36 C37 113.0(7) . . ?
F21 C36 C37 112.8(8) . . ?
N4 C10 C11 111.6(8) . . ?
N4 C10 C9 101.2(7) . . ?
C11 C10 C9 115.7(8) . . ?
N4 C10 C12 106.6(7) . . ?
C11 C10 C12 109.9(9) . . ?
C9 C10 C12 111.2(8) . . ?
C29 C28 C27 121.4(8) . . ?
F10 C30 F12 108.3(9) . . ?
F10 C30 F11 105.9(7) . . ?
F12 C30 F11 105.4(9) . . ?
F10 C30 C29 114.3(8) . . ?
F12 C30 C29 111.1(7) . . ?
F11 C30 C29 111.5(8) . . ?
F13 C31 F15 109.3(8) . . ?
F13 C31 F14 107.3(8) . . ?
F15 C31 F14 106.3(8) . . ?
F13 C31 C32 112.1(8) . . ?
F15 C31 C32 112.4(8) . . ?
F14 C31 C32 109.2(7) . . ?
O11 C39 C38 127.9(8) . . ?
O11 C39 C40 113.1(8) . . ?
C38 C39 C40 119.0(8) . . ?
F16A C35 F17A 105.4(9) . . ?
F16A C35 F18A 110.5(9) . . ?
F17A C35 F18A 104.4(10) . . ?
F17B C35 F18B 111.0(10) . . ?
F17B C35 F16B 99.5(9) . . ?
F18B C35 F16B 103.9(8) . . ?
F17B C35 C34 112.1(8) . . ?
F16A C35 C34 116.7(9) . . ?
F17A C35 C34 100.4(8) . . ?
F18A C35 C34 117.3(9) . . ?
F18B C35 C34 111.4(9) . . ?
F16B C35 C34 118.2(9) . . ?
O5 C29 C28 127.5(7) . . ?
O5 C29 C30 113.5(8) . . ?
C28 C29 C30 119.1(8) . . ?
F24B C40 F23B 108.5(10) . . ?
F23A C40 F22A 106.3(10) . . ?
F24B C40 F22B 108.2(9) . . ?
F23B C40 F22B 106.9(10) . . ?
F23A C40 F24A 104.2(10) . . ?
F22A C40 F24A 105.9(9) . . ?
F24B C40 C39 114.4(11) . . ?
F23B C40 C39 109.1(10) . . ?
F23A C40 C39 116.8(10) . . ?
F22A C40 C39 109.3(10) . . ?
F22B C40 C39 109.6(10) . . ?
F24A C40 C39 113.7(11) . . ?
F8A C26 F7A 113.6(12) . . ?
F8B C26 F9B 116.4(13) . . ?
F8A C26 F9A 105.7(13) . . ?
F7A C26 F9A 95.1(11) . . ?
F8B C26 F7B 104.0(12) . . ?
F9B C26 F7B 98.0(9) . . ?
F8B C26 C27 119.9(10) . . ?
F8A C26 C27 114.4(10) . . ?
F7A C26 C27 107.3(11) . . ?
F9B C26 C27 115.5(10) . . ?
F9A C26 C27 119.3(10) . . ?
F7B C26 C27 96.8(10) . . ?
F25 C41 F27 104.1(8) . . ?
F25 C41 F26 108.2(8) . . ?
F27 C41 F26 108.2(8) . . ?
F25 C41 C42B 124.4(12) . . ?
F27 C41 C42B 96.3(11) . . ?
F26 C41 C42B 113.4(10) . . ?
F25 C41 C42A 98.4(13) . . ?
F27 C41 C42A 128.7(11) . . ?
F26 C41 C42A 107.4(10) . . ?
F29A C45 F30A 109.4(11) . . ?
F29A C45 F28A 104.1(10) . . ?
F30A C45 F28A 102.5(11) . . ?
F28B C45 F29B 109.6(11) . . ?
F28B C45 F30B 107.2(11) . . ?
F29B C45 F30B 94.2(10) . . ?
F36A C46 F35A 112.0(10) . . ?
F36A C46 F34A 103.2(11) . . ?
F35A C46 F34A 107.2(11) . . ?
F35B C46 F36B 104.7(9) . . ?
F35B C46 F34B 102.2(9) . . ?
F36B C46 F34B 106.7(12) . . ?
F31B C50 F32B 118.6(11) . . ?
F33A C50 F31A 115.8(10) . . ?
F33A C50 F32A 105.5(9) . . ?
F31A C50 F32A 99.6(9) . . ?
F31B C50 F33B 103.1(9) . . ?
F32B C50 F33B 102.4(9) . . ?
O13 C42A C43A 130.5(19) . . ?
O13 C42A C41 113.3(18) . . ?
C43A C42A C41 115.6(17) . . ?
C44A C43A C42A 121(2) . . ?
O14 C44A C43A 124(2) . . ?
O14 C44A C46 114.6(15) . . ?
C43A C44A C46 121.5(19) . . ?
O13 C42B C43B 129.2(18) . . ?
O13 C42B C41 109.9(14) . . ?
C43B C42B C41 120.7(16) . . ?
C44B C43B C42B 122.9(18) . . ?
O12 C44B C43B 124.5(17) . . ?
O12 C44B C45 111.7(16) . . ?
C43B C44B C45 122.8(15) . . ?
O12 C47A C48A 126.2(19) . . ?
O12 C47A C45 114.5(15) . . ?
C48A C47A C45 118.6(16) . . ?
C49A C48A C47A 121.1(18) . . ?
O15 C49A C48A 132.8(18) . . ?
O15 C49A C50 102.7(15) . . ?
C48A C49A C50 122.6(15) . . ?
O14 C47B C48B 129.3(18) . . ?
O14 C47B C46 115.1(15) . . ?
C48B C47B C46 115.5(16) . . ?
C49B C48B C47B 119.3(18) . . ?
O15 C49B C48B 126.8(17) . . ?
O15 C49B C50 110.3(14) . . ?
C48B C49B C50 122.3(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16A O7 0.85 2.46 2.934(7) 115.8 .
O16 H16A F17B 0.85 2.38 3.162(12) 152.6 .
O8 H8A F26 0.85 2.46 3.137(7) 137.2 .
C17 H17C O3 0.98 2.57 3.281(10) 129.2 .
O16 H16A O7 0.85 2.46 2.934(7) 115.8 .
O8 H8A F26 0.85 2.46 3.137(7) 137.2 .
O16 H16A F17B 0.85 2.38 3.162(12) 152.6 .
O8 H8A F26 0.85 2.46 3.137(7) 137.2 .
C5 H5 F22A 0.95 2.52 3.462(16) 173.5 2_855
C5 H5 F22B 0.95 2.53 3.449(16) 163.7 2_855
C3 H3 F11 0.95 2.63 3.551(9) 162.4 1_645
C19 H19A F6B 0.98 2.55 3.499(15) 161.7 2_756
C19 H19B F6A 0.98 2.53 3.121(16) 119 .
C16 H16D F20 0.98 2.54 3.504(10) 166.8 .
C12 H12C F1 0.98 2.59 3.251(12) 124.8 .
C14 H14B O12 0.98 2.56 3.514(13) 165 .
C43B H43B F3 0.95 2.56 3.34(2) 139.6 1_565

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane/chloroform'
####################################################################### 
# 
# 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_dyhfacbirad3
_database_code_depnum_ccdc_archive 'CCDC 1404061'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_vrf_PLAT029_dyhfacbirad3        
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.864 Note  
RESPONSE: We tried several crystals, but all of them presented poor quality. 
;
_vrf_PLAT342_dyhfacbirad3        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0256 Ang.  
RESPONSE: This value is due to the disorder in the hfac groups. Problem is
 caused by disorder treatment in those groups in the structure.
;
_vrf_PLAT973_dyhfacbirad3        
;
PROBLEM: Check Calcd Positive Residual Density on     Dy1       2.77 eA-3  
RESPONSE: The title compound presents heavy atoms and the
 residual density can arise of the poor crystal quality or absorption. 
;
# end Validation Reply Form
_audit_creation_date             2013-11-06T18:50:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C50 H37 Dy2 F36 I N4 O16'
_chemical_formula_moiety         'C50 H37 Dy2 F36 I N4 O16'
_chemical_formula_weight         2085.74

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5244(8)
_cell_length_b                   13.2968(9)
_cell_length_c                   23.3803(16)
_cell_angle_alpha                89.620(6)
_cell_angle_beta                 83.290(6)
_cell_angle_gamma                65.009(7)
_cell_volume                     3501.0(5)
_cell_measurement_reflns_used    3208
_cell_measurement_theta_min      1.8648
_cell_measurement_theta_max      29.0692
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_hall  '-P 1'


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

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    2.72
_exptl_absorpt_correction_T_min  0.49365
_exptl_absorpt_correction_T_max  1.00000
_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.
;


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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_number            17967
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_reflns_number_total             12352
_reflns_number_gt                6998
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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_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_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    
;   
Macrae, C. F., Edgington, P. R., McCabe, P. Pidcock, E., Shields, G. P.Taylor,
 R., Towler, M. & van de Streek, J. (2006).J. Appl. Cryst.
 39, 453--457
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+26.8329P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11040
_refine_ls_number_parameters     819
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.114
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.258

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.07542(6) 0.72560(5) 0.67505(3) 0.0231(2) Uani 1 1 d . . . . .
Dy2 Dy -0.29229(7) 0.63496(6) 0.80606(3) 0.0264(2) Uani 1 1 d . . . . .
I1 I -0.59189(12) 1.25816(10) 0.86799(5) 0.0535(4) Uani 1 1 d . . . . .
O15 O -0.4787(10) 0.6352(9) 0.8155(5) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.2585(10) 0.7365(9) 0.6657(5) 0.033(3) Uani 1 1 d . . . . .
F1 F 0.1336(11) 0.9128(9) 0.8435(4) 0.057(3) Uani 1 1 d . . . . .
O10 O -0.4192(9) 0.8067(8) 0.7741(4) 0.026(2) Uani 1 1 d . . . . .
O16 O -0.2099(9) 0.6548(8) 0.7130(4) 0.026(2) Uani 1 1 d . . . . .
H16A H -0.1564 0.5903 0.6989 0.039 Uiso 1 1 d R U . . .
H16B H -0.1769 0.7005 0.7152 0.039 Uiso 1 1 d R U . . .
O9 O -0.1592(9) 0.7014(8) 0.8349(4) 0.025(2) Uani 1 1 d . . . . .
O12 O -0.2823(10) 0.4862(9) 0.7491(4) 0.033(3) Uani 1 1 d . . . . .
O13 O -0.0944(10) 0.4931(9) 0.7944(6) 0.049(2) Uani 1 1 d . . . . .
O11 O -0.3968(12) 0.7503(10) 0.8877(5) 0.048(3) Uani 1 1 d . . . . .
O5 O 0.2258(9) 0.5462(8) 0.6802(5) 0.030(3) Uani 1 1 d . . . . .
O7 O 0.0155(9) 0.5909(8) 0.6382(4) 0.023(2) Uani 1 1 d . . . . .
O8 O 0.0313(9) 0.6430(8) 0.7580(4) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.0872 0.5763 0.7596 0.043 Uiso 1 1 d R U . . .
H8B H -0.0362 0.6393 0.7568 0.043 Uiso 1 1 d R U . . .
O2 O 0.0421(9) 0.8513(8) 0.7523(4) 0.029(2) Uani 1 1 d . . . . .
O6 O 0.1474(10) 0.6866(8) 0.5785(4) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.0436(10) 0.8982(8) 0.6347(5) 0.033(3) Uani 1 1 d . . . . .
O14 O -0.2830(11) 0.5087(9) 0.8779(5) 0.042(3) Uani 1 1 d . . . . .
N1 N -0.2094(10) 0.8982(9) 0.6586(5) 0.0204(14) Uani 1 1 d . . . . .
N4 N -0.1924(13) 0.8985(11) 0.9407(5) 0.035(3) Uani 1 1 d . . . . .
N3 N -0.1578(14) 0.7603(12) 0.8799(6) 0.039(4) Uani 1 1 d . . . . .
C8 C -0.2070(13) 0.8663(12) 0.8885(6) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.0623(16) 1.0058(12) 0.7085(6) 0.033(4) Uani 1 1 d . . . . .
H23 H 0.0745 1.0702 0.7157 0.04 Uiso 1 1 calc R U . . .
C22 C 0.0481(15) 0.9458(13) 0.7542(7) 0.033(4) Uani 1 1 d . . . . .
C25 C 0.0766(10) 1.0516(11) 0.6054(6) 0.0417(18) Uani 1 1 d D . . . .
C24 C 0.0595(16) 0.9754(14) 0.6505(8) 0.0417(18) Uani 1 1 d . . . . .
C33 C 0.1427(14) 0.5213(12) 0.5490(7) 0.030(4) Uani 1 1 d . . . . .
H33 H 0.1755 0.4611 0.5211 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0606(17) 0.5221(13) 0.5957(7) 0.037(4) Uani 1 1 d . . . . .
C32 C 0.1749(18) 0.6068(14) 0.5439(7) 0.044(3) Uani 1 1 d . . . . .
F21 F -0.5391(9) 0.9647(8) 0.7077(4) 0.045(2) Uani 1 1 d . . . . .
F19 F -0.6740(12) 0.9135(13) 0.7422(5) 0.081(4) Uani 1 1 d . . . . .
C37 C -0.5212(14) 0.8756(13) 0.7971(7) 0.032(2) Uani 1 1 d . . . . .
C39 C -0.4977(17) 0.8255(14) 0.8974(7) 0.038(4) Uani 1 1 d . . . . .
C36 C -0.5977(14) 0.9535(13) 0.7566(7) 0.032(2) Uani 1 1 d . . . . .
C38 C -0.5674(15) 0.8910(13) 0.8555(7) 0.032(2) Uani 1 1 d . . . . .
H38 H -0.6458 0.9455 0.8672 0.039 Uiso 1 1 calc R U . . .
C40 C -0.5554(19) 0.8482(17) 0.9599(8) 0.053(5) Uani 1 1 d . . . . .
F12 F 0.3205(11) 0.3373(8) 0.6296(6) 0.066(2) Uani 1 1 d . . . . .
F20 F -0.6661(11) 1.0566(9) 0.7801(6) 0.079(4) Uani 1 1 d . . . . .
F7 F 0.3919(10) 0.8284(9) 0.6185(6) 0.067(4) Uani 1 1 d . . . . .
F10 F 0.3933(11) 0.3340(8) 0.7074(6) 0.066(2) Uani 1 1 d . . . . .
C27 C 0.3608(18) 0.6698(14) 0.6474(9) 0.045(5) Uani 1 1 d . . . . .
F8 F 0.5155(14) 0.7104(14) 0.6682(8) 0.108(6) Uani 1 1 d . . . . .
F9 F 0.5170(13) 0.6737(12) 0.5796(9) 0.118(7) Uani 1 1 d . . . . .
C29 C 0.3308(16) 0.5016(14) 0.6594(8) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.4033(15) 0.5564(14) 0.6392(8) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.4811 0.5145 0.6201 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3889(15) 0.3762(14) 0.6542(8) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.4475(19) 0.7231(17) 0.6268(11) 0.060(6) Uani 1 1 d . . . . .
F15 F 0.1795(12) 0.6970(9) 0.4569(5) 0.063(3) Uani 1 1 d . . . . .
F13 F 0.3386(12) 0.6364(11) 0.4957(5) 0.071(4) Uani 1 1 d . . . . .
F14 F 0.2891(13) 0.5217(9) 0.4528(5) 0.079(4) Uani 1 1 d . . . . .
F17 F 0.0592(19) 0.3671(13) 0.6435(6) 0.114(7) Uani 1 1 d . . . . .
C35 C 0.0239(16) 0.4248(15) 0.5994(7) 0.037(4) Uani 1 1 d . . . . .
C31 C 0.2499(19) 0.6110(15) 0.4876(7) 0.044(3) Uani 1 1 d . . . . .
F25 F 0.1405(9) 0.3842(8) 0.7738(6) 0.061(3) Uani 1 1 d . . . . .
F11 F 0.4960(11) 0.3286(8) 0.6287(6) 0.066(2) Uani 1 1 d . . . . .
C41 C 0.0841(15) 0.3216(13) 0.7898(8) 0.036(2) Uani 1 1 d . . . . .
N2 N -0.3690(11) 1.0592(10) 0.6534(5) 0.025(3) Uani 1 1 d . . . . .
C17 C -0.1235(14) 0.8464(12) 0.5543(6) 0.028(2) Uani 1 1 d . . . . .
H17A H -0.0708 0.8805 0.5624 0.042 Uiso 1 1 calc R U . . .
H17B H -0.142 0.8599 0.5146 0.042 Uiso 1 1 calc R U . . .
H17C H -0.0841 0.7662 0.5592 0.042 Uiso 1 1 calc R U . . .
C5 C -0.3787(15) 1.0442(12) 0.8701(6) 0.0297(15) Uani 1 1 d . . . . .
H5 H -0.4014 1.0581 0.9105 0.036 Uiso 1 1 calc R U . . .
C2 C -0.3166(15) 1.0047(12) 0.7508(6) 0.0297(15) Uani 1 1 d . . . . .
C1 C -0.2963(12) 0.9881(11) 0.6872(6) 0.0204(14) Uani 1 1 d . . . . .
C7 C -0.2475(15) 0.9274(13) 0.7885(6) 0.0297(15) Uani 1 1 d . . . . .
H7 H -0.1805 0.8628 0.7726 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2384(14) 0.8973(12) 0.5960(6) 0.028(2) Uani 1 1 d . . . . .
C3 C -0.4154(15) 1.0982(13) 0.7742(6) 0.0297(15) Uani 1 1 d . . . . .
H3 H -0.4646 1.1489 0.7492 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2424(16) 1.0885(13) 0.5739(7) 0.037(2) Uani 1 1 d . . . . .
H19A H -0.2917 1.1687 0.5787 0.055 Uiso 1 1 calc R U . . .
H19B H -0.209 1.0688 0.5333 0.055 Uiso 1 1 calc R U . . .
H19C H -0.1778 1.0678 0.5978 0.055 Uiso 1 1 calc R U . . .
C6 C -0.2740(15) 0.9425(13) 0.8479(6) 0.0297(15) Uani 1 1 d . . . . .
C4 C -0.4433(15) 1.1185(12) 0.8331(6) 0.0297(15) Uani 1 1 d . . . . .
C18 C -0.3176(16) 1.0269(13) 0.5921(7) 0.037(2) Uani 1 1 d . . . . .
C20 C -0.4131(16) 1.0545(13) 0.5537(7) 0.037(2) Uani 1 1 d . . . . .
H20A H -0.4666 1.0207 0.5678 0.055 Uiso 1 1 calc R U . . .
H20B H -0.3769 1.0254 0.5143 0.055 Uiso 1 1 calc R U . . .
H20C H -0.4582 1.1353 0.5537 0.055 Uiso 1 1 calc R U . . .
C16 C -0.3122(14) 0.8291(12) 0.5968(6) 0.028(2) Uani 1 1 d . . . . .
H16C H -0.2626 0.7518 0.6047 0.042 Uiso 1 1 calc R U . . .
H16D H -0.3407 0.8316 0.5593 0.042 Uiso 1 1 calc R U . . .
H16E H -0.3803 0.8605 0.627 0.042 Uiso 1 1 calc R U . . .
F23 F -0.6716(12) 0.9009(14) 0.9668(5) 0.107(6) Uani 1 1 d . . . . .
F22 F -0.5086(17) 0.9017(14) 0.9858(6) 0.107(6) Uani 1 1 d . . . . .
F24 F -0.5347(15) 0.7574(14) 0.9868(6) 0.100(5) Uani 1 1 d . . . . .
C9 C -0.1016(16) 0.7028(14) 0.9320(7) 0.039(4) Uani 1 1 d . . . . .
C10 C -0.103(2) 0.8033(18) 0.9651(9) 0.064(4) Uani 1 1 d . . . . .
C14 C 0.0178(18) 0.6047(19) 0.9136(9) 0.068(7) Uani 1 1 d . . . . .
H14A H 0.0071 0.5541 0.887 0.102 Uiso 1 1 calc R U . . .
H14B H 0.0494 0.5651 0.9477 0.102 Uiso 1 1 calc R U . . .
H14C H 0.0736 0.632 0.8944 0.102 Uiso 1 1 calc R U . . .
C13 C -0.185(2) 0.659(2) 0.9626(9) 0.069(7) Uani 1 1 d . . . . .
H13A H -0.2469 0.7182 0.9883 0.104 Uiso 1 1 calc R U . . .
H13B H -0.1406 0.5963 0.9853 0.104 Uiso 1 1 calc R U . . .
H13C H -0.2218 0.6348 0.9342 0.104 Uiso 1 1 calc R U . . .
F2 F -0.0557(10) 1.0033(8) 0.8462(4) 0.049(3) Uani 1 1 d . . . . .
F3 F 0.0562(11) 1.0823(8) 0.8186(4) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.0482(14) 0.9845(13) 0.8159(7) 0.031(4) Uani 1 1 d . . . . .
C45 C -0.2722(13) 0.3594(13) 0.9390(8) 0.049(2) Uani 1 1 d D . . . .
F26 F 0.1067(16) 0.2477(11) 0.7508(5) 0.088(5) Uani 1 1 d . . . . .
F27 F 0.1247(17) 0.2689(15) 0.8344(6) 0.107(6) Uani 1 1 d . . . . .
F16 F 0.0580(12) 0.3601(9) 0.5524(5) 0.064(3) Uani 1 1 d . . . . .
F18 F -0.0870(14) 0.4621(12) 0.6085(9) 0.121(7) Uani 1 1 d . . . . .
C12 C 0.027(2) 0.8062(18) 0.9465(9) 0.064(4) Uani 1 1 d . . . . .
H12A H 0.0315 0.8286 0.9066 0.096 Uiso 1 1 calc R U . . .
H12B H 0.0905 0.7322 0.9497 0.096 Uiso 1 1 calc R U . . .
H12C H 0.0355 0.8596 0.9721 0.096 Uiso 1 1 calc R U . . .
C11 C -0.115(2) 0.8029(18) 1.0291(8) 0.064(4) Uani 1 1 d . . . . .
H11A H -0.0707 0.8408 1.0437 0.096 Uiso 1 1 calc R U . . .
H11B H -0.0832 0.7261 1.0411 0.096 Uiso 1 1 calc R U . . .
H11C H -0.199 0.8416 1.0446 0.096 Uiso 1 1 calc R U . . .
C50 C -0.2783(13) 0.3223(15) 0.7167(6) 0.065(5) Uani 1 1 d D U . . .
C46 C -0.6412(16) 0.5994(15) 0.8385(10) 0.049(2) Uani 1 1 d . . . . .
C42A C -0.052(2) 0.400(2) 0.8168(13) 0.036(2) Uani 0.614(7) 1 d . . P A 1
C43A C -0.104(2) 0.349(2) 0.8589(12) 0.036(2) Uani 0.614(7) 1 d . . P A 1
H43A H -0.0595 0.2768 0.8717 0.043 Uiso 0.614(7) 1 calc R U P A 1
C44A C -0.226(3) 0.414(2) 0.8805(12) 0.036(2) Uani 0.614(7) 1 d . . P A 1
C42B C -0.522(4) 0.574(3) 0.854(2) 0.036(2) Uani 0.386(7) 1 d . . P A 2
C43B C -0.440(4) 0.491(3) 0.8922(19) 0.036(2) Uani 0.386(7) 1 d . . P A 2
H43B H -0.4752 0.4496 0.9139 0.043 Uiso 0.386(7) 1 calc R U P A 2
C44B C -0.325(4) 0.464(3) 0.901(2) 0.036(2) Uani 0.386(7) 1 d . . P A 2
C47A C -0.519(3) 0.565(2) 0.8011(16) 0.049(2) Uani 0.614(7) 1 d . U P A 3
C48A C -0.454(2) 0.457(2) 0.7775(15) 0.049(2) Uani 0.614(7) 1 d . U P A 3
H48A H -0.4858 0.404 0.7796 0.058 Uiso 0.614(7) 1 calc R U P A 3
C49A C -0.341(3) 0.431(2) 0.7509(15) 0.049(2) Uani 0.614(7) 1 d . U P A 3
C47B C -0.045(4) 0.387(4) 0.776(3) 0.049(2) Uani 0.386(7) 1 d . . P A 4
C48B C -0.099(4) 0.325(4) 0.757(2) 0.049(2) Uani 0.386(7) 1 d . U P A 4
H48B H -0.055 0.2463 0.753 0.058 Uiso 0.386(7) 1 calc R U P A 4
C49B C -0.218(4) 0.371(4) 0.744(2) 0.049(2) Uani 0.386(7) 1 d . U P A 4
F28A F -0.717(3) 0.691(3) 0.8189(14) 0.095(4) Uani 0.5 1 d . . P A 5
F29A F -0.685(2) 0.560(3) 0.8843(12) 0.095(4) Uani 0.5 1 d . . P A 5
F30A F -0.664(3) 0.544(3) 0.7991(14) 0.095(4) Uani 0.5 1 d . . P A 5
F28B F -0.700(3) 0.668(3) 0.7889(13) 0.095(4) Uani 0.5 1 d . . P A 6
F29B F -0.686(3) 0.662(3) 0.8758(13) 0.095(4) Uani 0.5 1 d . . P A 6
F30B F -0.686(3) 0.521(3) 0.8230(14) 0.095(4) Uani 0.5 1 d . . P A 6
F31A F -0.2608(18) 0.3370(19) 0.6607(7) 0.076(3) Uani 0.614(7) 1 d D U P A 7
F32A F -0.3335(17) 0.2583(15) 0.7209(8) 0.076(3) Uani 0.614(7) 1 d D U P A 7
F33A F -0.1714(15) 0.2670(15) 0.7315(8) 0.076(3) Uani 0.614(7) 1 d D U P A 7
F31B F -0.304(3) 0.342(3) 0.6629(8) 0.076(3) Uani 0.386(7) 1 d D . P A 8
F32B F -0.384(2) 0.338(2) 0.7459(11) 0.076(3) Uani 0.386(7) 1 d D . P A 8
F33B F -0.218(2) 0.2110(16) 0.7159(13) 0.076(3) Uani 0.386(7) 1 d D . P A 8
F34A F -0.218(2) 0.2548(16) 0.9336(9) 0.104(4) Uani 0.614(7) 1 d D . P A 9
F35A F -0.282(2) 0.4015(18) 0.9868(8) 0.104(4) Uani 0.614(7) 1 d D . P A 9
F36A F -0.3717(19) 0.373(2) 0.9232(8) 0.104(4) Uani 0.614(7) 1 d D . P A 9
F34B F -0.196(3) 0.280(3) 0.9091(13) 0.104(4) Uani 0.386(7) 1 d D . P A 10
F35B F -0.233(3) 0.409(3) 0.9710(12) 0.104(4) Uani 0.386(7) 1 d D . P A 10
F36B F -0.352(3) 0.340(3) 0.9688(12) 0.104(4) Uani 0.386(7) 1 d D . P A 10
F4A F 0.0534(14) 1.0310(15) 0.5535(6) 0.0417(18) Uani 0.614(7) 1 d D . P A 11
F5A F 0.1826(11) 1.0496(12) 0.6009(7) 0.0417(18) Uani 0.614(7) 1 d D . P A 11
F6A F -0.0025(13) 1.1580(10) 0.6197(7) 0.0417(18) Uani 0.614(7) 1 d D . P A 11
F4B F 0.0129(18) 1.056(2) 0.5610(9) 0.0417(18) Uani 0.386(7) 1 d D . P A 12
F5B F 0.1910(13) 1.0055(17) 0.5799(10) 0.0417(18) Uani 0.386(7) 1 d D . P A 12
F6B F 0.051(2) 1.1576(13) 0.6188(11) 0.0417(18) Uani 0.386(7) 1 d D . P A 12
O1 O -0.1301(8) 0.8063(7) 0.6797(4) 0.0204(14) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.306(10) . ?
Dy1 O1 2.322(9) . ?
Dy1 O4 2.342(10) . ?
Dy1 O2 2.346(9) . ?
Dy1 O5 2.347(10) . ?
Dy1 O8 2.347(10) . ?
Dy1 O3 2.367(10) . ?
Dy1 O7 2.413(9) . ?
Dy2 O15 2.318(12) . ?
Dy2 O11 2.338(11) . ?
Dy2 O10 2.342(10) . ?
Dy2 O12 2.343(9) . ?
Dy2 O14 2.345(11) . ?
Dy2 O9 2.351(9) . ?
Dy2 O16 2.359(9) . ?
Dy2 O13 2.381(11) . ?
I1 C4 2.079(16) . ?
O15 C47A 1.31(3) . ?
O15 C42B 1.42(4) . ?
O4 C27 1.24(2) . ?
F1 C21 1.326(19) . ?
O10 C37 1.272(19) . ?
O9 N3 1.323(15) . ?
O12 C49A 1.24(3) . ?
O12 C49B 1.39(5) . ?
O13 C42A 1.26(3) . ?
O13 C47B 1.33(5) . ?
O11 C39 1.23(2) . ?
O5 C29 1.23(2) . ?
O7 C34 1.260(18) . ?
O2 C22 1.292(17) . ?
O6 C32 1.240(17) . ?
O3 C24 1.193(18) . ?
O14 C44B 1.05(5) . ?
O14 C44A 1.16(3) . ?
N1 C1 1.342(18) . ?
N1 O1 1.343(14) . ?
N1 C15 1.550(17) . ?
N4 C8 1.355(17) . ?
N4 C10 1.46(2) . ?
N3 C8 1.283(19) . ?
N3 C9 1.52(2) . ?
C8 C6 1.44(2) . ?
C23 C22 1.37(2) . ?
C23 C24 1.43(2) . ?
C22 C21 1.54(2) . ?
C25 F5A 1.309(13) . ?
C25 F4A 1.335(14) . ?
C25 F6B 1.337(14) . ?
C25 F6A 1.357(13) . ?
C25 F5B 1.359(14) . ?
C25 F4B 1.367(15) . ?
C25 C24 1.52(2) . ?
C33 C32 1.36(2) . ?
C33 C34 1.41(2) . ?
C34 C35 1.54(2) . ?
C32 C31 1.54(2) . ?
F21 C36 1.328(19) . ?
F19 C36 1.347(19) . ?
C37 C38 1.40(2) . ?
C37 C36 1.50(2) . ?
C39 C38 1.42(2) . ?
C39 C40 1.52(3) . ?
C36 F20 1.350(19) . ?
C40 F22 1.29(2) . ?
C40 F24 1.30(2) . ?
C40 F23 1.31(2) . ?
F12 C30 1.351(19) . ?
F7 C26 1.30(2) . ?
F10 C30 1.36(2) . ?
C27 C28 1.38(2) . ?
C27 C26 1.56(3) . ?
F8 C26 1.33(3) . ?
F9 C26 1.31(3) . ?
C29 C28 1.42(2) . ?
C29 C30 1.51(2) . ?
C30 F11 1.29(2) . ?
F15 C31 1.37(2) . ?
F13 C31 1.32(2) . ?
F14 C31 1.318(18) . ?
F17 C35 1.29(2) . ?
C35 F18 1.25(2) . ?
C35 F16 1.313(18) . ?
F25 C41 1.328(19) . ?
C41 F26 1.26(2) . ?
C41 F27 1.28(2) . ?
C41 C47B 1.55(5) . ?
C41 C42A 1.62(3) . ?
N2 C1 1.333(18) . ?
N2 C18 1.49(2) . ?
C17 C15 1.53(2) . ?
C5 C4 1.36(2) . ?
C5 C6 1.47(2) . ?
C2 C3 1.39(2) . ?
C2 C7 1.41(2) . ?
C2 C1 1.48(2) . ?
C7 C6 1.39(2) . ?
C15 C16 1.54(2) . ?
C15 C18 1.59(2) . ?
C3 C4 1.38(2) . ?
C19 C18 1.51(2) . ?
C18 C20 1.50(2) . ?
C9 C13 1.51(3) . ?
C9 C14 1.53(3) . ?
C9 C10 1.54(3) . ?
C10 C11 1.49(3) . ?
C10 C12 1.65(3) . ?
F2 C21 1.330(19) . ?
F3 C21 1.349(17) . ?
C45 F35A 1.223(16) . ?
C45 F34B 1.228(17) . ?
C45 F34A 1.263(16) . ?
C45 F36B 1.268(17) . ?
C45 F35B 1.272(17) . ?
C45 F36A 1.281(16) . ?
C45 C44B 1.58(4) . ?
C45 C44A 1.70(3) . ?
C50 F32A 1.300(15) . ?
C50 F33A 1.313(15) . ?
C50 F31A 1.328(15) . ?
C50 F31B 1.332(16) . ?
C50 F33B 1.346(16) . ?
C50 F32B 1.349(16) . ?
C50 C49B 1.40(5) . ?
C50 C49A 1.51(4) . ?
C46 F29B 1.13(3) . ?
C46 F28A 1.31(4) . ?
C46 F30A 1.32(4) . ?
C46 F29A 1.35(3) . ?
C46 F30B 1.44(4) . ?
C46 C42B 1.48(5) . ?
C46 F28B 1.53(4) . ?
C46 C47A 1.55(4) . ?
C42A C43A 1.44(4) . ?
C43A C44A 1.43(4) . ?
C42B C43B 1.52(6) . ?
C43B C44B 1.37(6) . ?
C47A C48A 1.39(4) . ?
C48A C49A 1.37(4) . ?
C47B C48B 1.37(6) . ?
C48B C49B 1.42(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O1 106.0(4) . . ?
O6 Dy1 O4 74.9(4) . . ?
O1 Dy1 O4 151.8(3) . . ?
O6 Dy1 O2 143.0(3) . . ?
O1 Dy1 O2 84.5(3) . . ?
O4 Dy1 O2 79.8(4) . . ?
O6 Dy1 O5 80.5(4) . . ?
O1 Dy1 O5 136.6(3) . . ?
O4 Dy1 O5 71.6(4) . . ?
O2 Dy1 O5 116.3(4) . . ?
O6 Dy1 O8 141.6(3) . . ?
O1 Dy1 O8 81.4(3) . . ?
O4 Dy1 O8 116.0(4) . . ?
O2 Dy1 O8 74.2(3) . . ?
O5 Dy1 O8 70.0(4) . . ?
O6 Dy1 O3 73.9(3) . . ?
O1 Dy1 O3 79.7(3) . . ?
O4 Dy1 O3 73.5(4) . . ?
O2 Dy1 O3 73.3(4) . . ?
O5 Dy1 O3 140.9(4) . . ?
O8 Dy1 O3 143.6(4) . . ?
O6 Dy1 O7 70.9(3) . . ?
O1 Dy1 O7 71.6(3) . . ?
O4 Dy1 O7 132.0(3) . . ?
O2 Dy1 O7 144.3(3) . . ?
O5 Dy1 O7 70.4(3) . . ?
O8 Dy1 O7 76.3(3) . . ?
O3 Dy1 O7 125.4(3) . . ?
O15 Dy2 O11 74.9(4) . . ?
O15 Dy2 O10 74.4(4) . . ?
O11 Dy2 O10 72.5(4) . . ?
O15 Dy2 O12 71.5(4) . . ?
O11 Dy2 O12 143.0(4) . . ?
O10 Dy2 O12 111.9(4) . . ?
O15 Dy2 O14 76.2(4) . . ?
O11 Dy2 O14 76.8(4) . . ?
O10 Dy2 O14 141.9(4) . . ?
O12 Dy2 O14 80.5(4) . . ?
O15 Dy2 O9 150.6(4) . . ?
O11 Dy2 O9 75.9(4) . . ?
O10 Dy2 O9 94.0(3) . . ?
O12 Dy2 O9 137.3(4) . . ?
O14 Dy2 O9 100.0(4) . . ?
O15 Dy2 O16 117.5(4) . . ?
O11 Dy2 O16 137.0(4) . . ?
O10 Dy2 O16 72.2(4) . . ?
O12 Dy2 O16 74.3(3) . . ?
O14 Dy2 O16 144.4(4) . . ?
O9 Dy2 O16 82.7(3) . . ?
O15 Dy2 O13 134.3(4) . . ?
O11 Dy2 O13 128.2(5) . . ?
O10 Dy2 O13 144.6(4) . . ?
O12 Dy2 O13 70.5(4) . . ?
O14 Dy2 O13 73.2(4) . . ?
O9 Dy2 O13 69.0(4) . . ?
O16 Dy2 O13 74.8(4) . . ?
C47A O15 Dy2 134.4(16) . . ?
C42B O15 Dy2 127.3(19) . . ?
C27 O4 Dy1 133.1(10) . . ?
C37 O10 Dy2 129.3(10) . . ?
N3 O9 Dy2 135.2(9) . . ?
C49A O12 Dy2 133.5(18) . . ?
C49B O12 Dy2 137(2) . . ?
C42A O13 Dy2 129.9(15) . . ?
C47B O13 Dy2 134(2) . . ?
C39 O11 Dy2 132.5(12) . . ?
C29 O5 Dy1 132.6(11) . . ?
C34 O7 Dy1 130.7(10) . . ?
C22 O2 Dy1 131.6(10) . . ?
C32 O6 Dy1 135.9(10) . . ?
C24 O3 Dy1 132.6(11) . . ?
C44B O14 Dy2 147(3) . . ?
C44A O14 Dy2 132.9(16) . . ?
C1 N1 O1 129.0(11) . . ?
C1 N1 C15 107.6(11) . . ?
O1 N1 C15 120.7(10) . . ?
C8 N4 C10 108.5(13) . . ?
C8 N3 O9 128.1(13) . . ?
C8 N3 C9 111.4(12) . . ?
O9 N3 C9 120.3(13) . . ?
N3 C8 N4 112.4(13) . . ?
N3 C8 C6 123.9(12) . . ?
N4 C8 C6 123.7(13) . . ?
C22 C23 C24 122.5(14) . . ?
O2 C22 C23 127.3(14) . . ?
O2 C22 C21 112.3(13) . . ?
C23 C22 C21 120.2(13) . . ?
F5A C25 F4A 109.6(13) . . ?
F5A C25 F6A 107.0(11) . . ?
F4A C25 F6A 104.2(14) . . ?
F6B C25 F5B 106.3(13) . . ?
F6B C25 F4B 104.6(13) . . ?
F5B C25 F4B 103.4(13) . . ?
F5A C25 C24 112.8(13) . . ?
F4A C25 C24 112.9(13) . . ?
F6B C25 C24 121.4(15) . . ?
F6A C25 C24 109.8(13) . . ?
F5B C25 C24 109.4(15) . . ?
F4B C25 C24 110.2(16) . . ?
O3 C24 C23 126.6(15) . . ?
O3 C24 C25 118.1(15) . . ?
C23 C24 C25 115.3(13) . . ?
C32 C33 C34 119.9(14) . . ?
O7 C34 C33 128.0(14) . . ?
O7 C34 C35 113.4(15) . . ?
C33 C34 C35 118.5(14) . . ?
O6 C32 C33 127.8(16) . . ?
O6 C32 C31 114.3(14) . . ?
C33 C32 C31 117.8(14) . . ?
O10 C37 C38 128.0(15) . . ?
O10 C37 C36 115.2(14) . . ?
C38 C37 C36 116.7(15) . . ?
O11 C39 C38 126.2(16) . . ?
O11 C39 C40 117.1(16) . . ?
C38 C39 C40 116.7(16) . . ?
F21 C36 F19 106.9(13) . . ?
F21 C36 F20 107.2(13) . . ?
F19 C36 F20 105.6(14) . . ?
F21 C36 C37 114.8(14) . . ?
F19 C36 C37 108.0(13) . . ?
F20 C36 C37 113.9(14) . . ?
C37 C38 C39 120.4(15) . . ?
F22 C40 F24 106.9(17) . . ?
F22 C40 F23 111(2) . . ?
F24 C40 F23 104(2) . . ?
F22 C40 C39 107.5(17) . . ?
F24 C40 C39 112.2(17) . . ?
F23 C40 C39 114.9(16) . . ?
O4 C27 C28 127.4(17) . . ?
O4 C27 C26 115.2(14) . . ?
C28 C27 C26 117.2(18) . . ?
O5 C29 C28 126.6(16) . . ?
O5 C29 C30 116.9(16) . . ?
C28 C29 C30 116.5(16) . . ?
C27 C28 C29 120.2(17) . . ?
F11 C30 F12 109.1(14) . . ?
F11 C30 F10 105.1(14) . . ?
F12 C30 F10 102.9(14) . . ?
F11 C30 C29 117.7(16) . . ?
F12 C30 C29 110.8(14) . . ?
F10 C30 C29 110.1(14) . . ?
F7 C26 F9 109(2) . . ?
F7 C26 F8 108.7(18) . . ?
F9 C26 F8 107.8(19) . . ?
F7 C26 C27 112.4(16) . . ?
F9 C26 C27 112.4(17) . . ?
F8 C26 C27 106.8(19) . . ?
F18 C35 F17 103.9(19) . . ?
F18 C35 F16 106.8(14) . . ?
F17 C35 F16 110.4(16) . . ?
F18 C35 C34 109.7(16) . . ?
F17 C35 C34 111.5(13) . . ?
F16 C35 C34 114.1(15) . . ?
F14 C31 F13 109.9(16) . . ?
F14 C31 F15 105.6(14) . . ?
F13 C31 F15 103.7(14) . . ?
F14 C31 C32 114.8(15) . . ?
F13 C31 C32 113.7(14) . . ?
F15 C31 C32 108.2(16) . . ?
F26 C41 F27 105.5(15) . . ?
F26 C41 F25 109.5(16) . . ?
F27 C41 F25 109.6(14) . . ?
F26 C41 C47B 92(2) . . ?
F27 C41 C47B 131(3) . . ?
F25 C41 C47B 106(2) . . ?
F26 C41 C42A 121.1(18) . . ?
F27 C41 C42A 100.3(18) . . ?
F25 C41 C42A 109.9(15) . . ?
C1 N2 C18 109.1(12) . . ?
C4 C5 C6 120.6(14) . . ?
C3 C2 C7 118.8(14) . . ?
C3 C2 C1 117.1(14) . . ?
C7 C2 C1 124.0(14) . . ?
N2 C1 N1 113.9(12) . . ?
N2 C1 C2 122.0(13) . . ?
N1 C1 C2 123.9(13) . . ?
C6 C7 C2 122.3(15) . . ?
C17 C15 C16 112.7(12) . . ?
C17 C15 N1 110.0(12) . . ?
C16 C15 N1 105.2(11) . . ?
C17 C15 C18 116.5(13) . . ?
C16 C15 C18 112.3(13) . . ?
N1 C15 C18 98.6(10) . . ?
C4 C3 C2 121.0(15) . . ?
C7 C6 C8 124.7(15) . . ?
C7 C6 C5 116.3(14) . . ?
C8 C6 C5 119.0(13) . . ?
C5 C4 C3 120.9(15) . . ?
C5 C4 I1 118.0(11) . . ?
C3 C4 I1 120.9(12) . . ?
N2 C18 C20 111.3(14) . . ?
N2 C18 C19 108.7(13) . . ?
C20 C18 C19 109.5(14) . . ?
N2 C18 C15 101.1(12) . . ?
C20 C18 C15 114.3(13) . . ?
C19 C18 C15 111.7(14) . . ?
C13 C9 N3 106.5(14) . . ?
C13 C9 C14 108.6(18) . . ?
N3 C9 C14 110.9(15) . . ?
C13 C9 C10 112.4(16) . . ?
N3 C9 C10 99.3(13) . . ?
C14 C9 C10 118.4(17) . . ?
N4 C10 C11 115.7(19) . . ?
N4 C10 C9 103.5(15) . . ?
C11 C10 C9 117.6(17) . . ?
N4 C10 C12 107.7(16) . . ?
C11 C10 C12 104.5(17) . . ?
C9 C10 C12 107.2(17) . . ?
F1 C21 F2 108.2(14) . . ?
F1 C21 F3 107.0(12) . . ?
F2 C21 F3 104.9(12) . . ?
F1 C21 C22 114.5(13) . . ?
F2 C21 C22 108.6(12) . . ?
F3 C21 C22 113.1(13) . . ?
F35A C45 F34A 116.6(17) . . ?
F34B C45 F36B 115.5(17) . . ?
F34B C45 F35B 115.3(17) . . ?
F36B C45 F35B 109.2(16) . . ?
F35A C45 F36A 113.5(16) . . ?
F34A C45 F36A 99(2) . . ?
F32A C50 F33A 108.7(14) . . ?
F32A C50 F31A 105.7(14) . . ?
F33A C50 F31A 104.9(13) . . ?
F31B C50 F33B 103.7(14) . . ?
F31B C50 F32B 102.2(13) . . ?
F33B C50 F32B 101.7(13) . . ?
F28A C46 F30A 88(3) . . ?
F28A C46 F29A 116(2) . . ?
F30A C46 F29A 96(2) . . ?
F29B C46 F30B 122(3) . . ?
F29B C46 F28B 101(2) . . ?
F30B C46 F28B 87(2) . . ?
O13 C42A C43A 132(3) . . ?
O13 C42A C41 113(2) . . ?
C43A C42A C41 115(2) . . ?
C44A C43A C42A 116(2) . . ?
O14 C44A C43A 129(3) . . ?
O14 C44A C45 113(2) . . ?
C43A C44A C45 113(2) . . ?
O15 C42B C46 104(3) . . ?
O15 C42B C43B 121(4) . . ?
C46 C42B C43B 135(3) . . ?
C44B C43B C42B 132(4) . . ?
O14 C44B C43B 116(4) . . ?
O14 C44B C45 130(4) . . ?
C43B C44B C45 113(4) . . ?
O15 C47A C48A 127(3) . . ?
O15 C47A C46 106(2) . . ?
C48A C47A C46 122(2) . . ?
C49A C48A C47A 118(3) . . ?
O12 C49A C48A 130(3) . . ?
O12 C49A C50 113(2) . . ?
C48A C49A C50 117(2) . . ?
O13 C47B C48B 128(4) . . ?
O13 C47B C41 114(3) . . ?
C48B C47B C41 116(4) . . ?
C47B C48B C49B 123(4) . . ?
O12 C49B C50 110(3) . . ?
O12 C49B C48B 119(4) . . ?
C50 C49B C48B 130(4) . . ?
N1 O1 Dy1 134.1(8) . . ?

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
Dy2 O9 N3 C8 -83(2) . . . . ?
Dy2 O9 N3 C9 91.6(17) . . . . ?
O9 N3 C8 N4 176.9(15) . . . . ?
C9 N3 C8 N4 2(2) . . . . ?
O9 N3 C8 C6 -1(3) . . . . ?
C9 N3 C8 C6 -175.9(15) . . . . ?
C10 N4 C8 N3 13(2) . . . . ?
C10 N4 C8 C6 -169.4(16) . . . . ?
Dy1 O2 C22 C23 9(3) . . . . ?
Dy1 O2 C22 C21 -166.1(10) . . . . ?
C24 C23 C22 O2 7(3) . . . . ?
C24 C23 C22 C21 -178.1(16) . . . . ?
Dy1 O3 C24 C23 -25(3) . . . . ?
Dy1 O3 C24 C25 156.0(10) . . . . ?
C22 C23 C24 O3 1(3) . . . . ?
C22 C23 C24 C25 179.9(15) . . . . ?
F5A C25 C24 O3 -115.2(17) . . . . ?
F4A C25 C24 O3 10(2) . . . . ?
F6B C25 C24 O3 154.5(17) . . . . ?
F6A C25 C24 O3 125.5(17) . . . . ?
F5B C25 C24 O3 -81(2) . . . . ?
F4B C25 C24 O3 32(2) . . . . ?
F5A C25 C24 C23 65.7(18) . . . . ?
F4A C25 C24 C23 -169.4(15) . . . . ?
F6B C25 C24 C23 -25(2) . . . . ?
F6A C25 C24 C23 -53.5(19) . . . . ?
F5B C25 C24 C23 99.7(18) . . . . ?
F4B C25 C24 C23 -147.3(16) . . . . ?
Dy1 O7 C34 C33 -17(2) . . . . ?
Dy1 O7 C34 C35 159.3(10) . . . . ?
C32 C33 C34 O7 -5(3) . . . . ?
C32 C33 C34 C35 178.7(16) . . . . ?
Dy1 O6 C32 C33 19(3) . . . . ?
Dy1 O6 C32 C31 -164.5(12) . . . . ?
C34 C33 C32 O6 6(3) . . . . ?
C34 C33 C32 C31 -170.9(16) . . . . ?
Dy2 O10 C37 C38 26(2) . . . . ?
Dy2 O10 C37 C36 -157.3(10) . . . . ?
Dy2 O11 C39 C38 -24(3) . . . . ?
Dy2 O11 C39 C40 153.9(13) . . . . ?
O10 C37 C36 F21 -20(2) . . . . ?
C38 C37 C36 F21 156.6(14) . . . . ?
O10 C37 C36 F19 99.0(16) . . . . ?
C38 C37 C36 F19 -84.3(18) . . . . ?
O10 C37 C36 F20 -144.1(15) . . . . ?
C38 C37 C36 F20 33(2) . . . . ?
O10 C37 C38 C39 0(3) . . . . ?
C36 C37 C38 C39 -175.9(14) . . . . ?
O11 C39 C38 C37 -2(3) . . . . ?
C40 C39 C38 C37 180.0(16) . . . . ?
O11 C39 C40 F22 77(2) . . . . ?
C38 C39 C40 F22 -105.4(19) . . . . ?
O11 C39 C40 F24 -41(3) . . . . ?
C38 C39 C40 F24 137.2(17) . . . . ?
O11 C39 C40 F23 -159.0(19) . . . . ?
C38 C39 C40 F23 19(3) . . . . ?
Dy1 O4 C27 C28 -17(3) . . . . ?
Dy1 O4 C27 C26 157.2(13) . . . . ?
Dy1 O5 C29 C28 21(3) . . . . ?
Dy1 O5 C29 C30 -159.0(11) . . . . ?
O4 C27 C28 C29 -8(3) . . . . ?
C26 C27 C28 C29 177.2(17) . . . . ?
O5 C29 C28 C27 7(3) . . . . ?
C30 C29 C28 C27 -173.7(15) . . . . ?
O5 C29 C30 F11 175.1(15) . . . . ?
C28 C29 C30 F11 -5(2) . . . . ?
O5 C29 C30 F12 49(2) . . . . ?
C28 C29 C30 F12 -131.0(16) . . . . ?
O5 C29 C30 F10 -64.5(19) . . . . ?
C28 C29 C30 F10 115.8(17) . . . . ?
O4 C27 C26 F7 -16(3) . . . . ?
C28 C27 C26 F7 158.8(18) . . . . ?
O4 C27 C26 F9 -139.3(19) . . . . ?
C28 C27 C26 F9 36(3) . . . . ?
O4 C27 C26 F8 102.8(19) . . . . ?
C28 C27 C26 F8 -82(2) . . . . ?
O7 C34 C35 F18 52(2) . . . . ?
C33 C34 C35 F18 -131.3(19) . . . . ?
O7 C34 C35 F17 -62(2) . . . . ?
C33 C34 C35 F17 114.3(19) . . . . ?
O7 C34 C35 F16 172.0(14) . . . . ?
C33 C34 C35 F16 -12(2) . . . . ?
O6 C32 C31 F14 173.8(17) . . . . ?
C33 C32 C31 F14 -9(3) . . . . ?
O6 C32 C31 F13 46(2) . . . . ?
C33 C32 C31 F13 -136.7(18) . . . . ?
O6 C32 C31 F15 -68(2) . . . . ?
C33 C32 C31 F15 108.8(18) . . . . ?
C18 N2 C1 N1 -10.5(16) . . . . ?
C18 N2 C1 C2 173.5(12) . . . . ?
O1 N1 C1 N2 -172.2(12) . . . . ?
C15 N1 C1 N2 -10.9(16) . . . . ?
O1 N1 C1 C2 4(2) . . . . ?
C15 N1 C1 C2 165.0(12) . . . . ?
C3 C2 C1 N2 0(2) . . . . ?
C7 C2 C1 N2 174.9(14) . . . . ?
C3 C2 C1 N1 -175.4(14) . . . . ?
C7 C2 C1 N1 -1(2) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C1 C2 C7 C6 -175.6(13) . . . . ?
C1 N1 C15 C17 147.6(12) . . . . ?
O1 N1 C15 C17 -49.2(16) . . . . ?
C1 N1 C15 C16 -90.8(13) . . . . ?
O1 N1 C15 C16 72.4(15) . . . . ?
C1 N1 C15 C18 25.2(14) . . . . ?
O1 N1 C15 C18 -171.6(11) . . . . ?
C7 C2 C3 C4 3(2) . . . . ?
C1 C2 C3 C4 178.0(13) . . . . ?
C2 C7 C6 C8 179.7(14) . . . . ?
C2 C7 C6 C5 0(2) . . . . ?
N3 C8 C6 C7 -36(2) . . . . ?
N4 C8 C6 C7 146.7(16) . . . . ?
N3 C8 C6 C5 144.3(16) . . . . ?
N4 C8 C6 C5 -34(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C4 C5 C6 C8 179.4(14) . . . . ?
C6 C5 C4 C3 3(2) . . . . ?
C6 C5 C4 I1 178.7(11) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C4 I1 -179.7(11) . . . . ?
C1 N2 C18 C20 147.6(13) . . . . ?
C1 N2 C18 C19 -91.8(15) . . . . ?
C1 N2 C18 C15 25.9(15) . . . . ?
C17 C15 C18 N2 -146.7(12) . . . . ?
C16 C15 C18 N2 81.3(14) . . . . ?
N1 C15 C18 N2 -29.1(14) . . . . ?
C17 C15 C18 C20 93.7(17) . . . . ?
C16 C15 C18 C20 -38.3(18) . . . . ?
N1 C15 C18 C20 -148.7(14) . . . . ?
C17 C15 C18 C19 -31.3(18) . . . . ?
C16 C15 C18 C19 -163.3(13) . . . . ?
N1 C15 C18 C19 86.3(14) . . . . ?
C8 N3 C9 C13 102.3(17) . . . . ?
O9 N3 C9 C13 -73(2) . . . . ?
C8 N3 C9 C14 -139.8(17) . . . . ?
O9 N3 C9 C14 45(2) . . . . ?
C8 N3 C9 C10 -14.5(19) . . . . ?
O9 N3 C9 C10 170.2(16) . . . . ?
C8 N4 C10 C11 -151.1(17) . . . . ?
C8 N4 C10 C9 -21(2) . . . . ?
C8 N4 C10 C12 92.4(17) . . . . ?
C13 C9 C10 N4 -92.0(19) . . . . ?
N3 C9 C10 N4 20.2(18) . . . . ?
C14 C9 C10 N4 140.1(18) . . . . ?
C13 C9 C10 C11 37(3) . . . . ?
N3 C9 C10 C11 149(2) . . . . ?
C14 C9 C10 C11 -91(2) . . . . ?
C13 C9 C10 C12 154.2(17) . . . . ?
N3 C9 C10 C12 -93.6(16) . . . . ?
C14 C9 C10 C12 26(2) . . . . ?
O2 C22 C21 F1 56.1(19) . . . . ?
C23 C22 C21 F1 -119.3(18) . . . . ?
O2 C22 C21 F2 -64.9(17) . . . . ?
C23 C22 C21 F2 119.6(17) . . . . ?
O2 C22 C21 F3 179.1(13) . . . . ?
C23 C22 C21 F3 4(2) . . . . ?
Dy2 O13 C42A C43A -4(4) . . . . ?
Dy2 O13 C42A C41 171.7(11) . . . . ?
F26 C41 C42A O13 -97(2) . . . . ?
F27 C41 C42A O13 147(2) . . . . ?
F25 C41 C42A O13 32(3) . . . . ?
F26 C41 C42A C43A 79(3) . . . . ?
F27 C41 C42A C43A -36(3) . . . . ?
F25 C41 C42A C43A -152(2) . . . . ?
O13 C42A C43A C44A 0(5) . . . . ?
C41 C42A C43A C44A -176(2) . . . . ?
Dy2 O14 C44A C43A 38(4) . . . . ?
Dy2 O14 C44A C45 -170.1(10) . . . . ?
C42A C43A C44A O14 -17(4) . . . . ?
C42A C43A C44A C45 -169(2) . . . . ?
Dy2 O15 C42B C46 -175.8(14) . . . . ?
Dy2 O15 C42B C43B -5(5) . . . . ?
O15 C42B C43B C44B 6(7) . . . . ?
C46 C42B C43B C44B 173(5) . . . . ?
Dy2 O14 C44B C43B -8(8) . . . . ?
Dy2 O14 C44B C45 162.8(18) . . . . ?
C42B C43B C44B O14 0(8) . . . . ?
C42B C43B C44B C45 -172(4) . . . . ?
Dy2 O15 C47A C48A 5(5) . . . . ?
Dy2 O15 C47A C46 160.7(12) . . . . ?
O15 C47A C48A C49A -21(5) . . . . ?
C46 C47A C48A C49A -172(3) . . . . ?
Dy2 O12 C49A C48A 20(5) . . . . ?
Dy2 O12 C49A C50 -161.8(13) . . . . ?
C47A C48A C49A O12 8(5) . . . . ?
C47A C48A C49A C50 -170(3) . . . . ?
Dy2 O13 C47B C48B -1(8) . . . . ?
Dy2 O13 C47B C41 -166.3(16) . . . . ?
F26 C41 C47B O13 -159(4) . . . . ?
F27 C41 C47B O13 88(4) . . . . ?
F25 C41 C47B O13 -48(5) . . . . ?
F26 C41 C47B C48B 33(5) . . . . ?
F27 C41 C47B C48B -80(6) . . . . ?
F25 C41 C47B C48B 144(4) . . . . ?
O13 C47B C48B C49B 13(9) . . . . ?
C41 C47B C48B C49B 178(5) . . . . ?
Dy2 O12 C49B C50 158.8(16) . . . . ?
Dy2 O12 C49B C48B -32(7) . . . . ?
C47B C48B C49B O12 1(8) . . . . ?
C47B C48B C49B C50 169(5) . . . . ?
C1 N1 O1 Dy1 -117.0(13) . . . . ?
C15 N1 O1 Dy1 83.7(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16A O7 0.87 2.44 2.931(14) 116.2 .
O16 H16A F18 0.87 2.55 3.283(18) 142.4 .
O16 H16B O1 0.87 1.89 2.677(13) 148.8 .
O8 H8A F25 0.87 2.38 3.159(13) 148.3 .
O8 H8B O9 0.87 2.16 2.641(15) 114.2 .
O8 H8B O16 0.87 2.44 3.255(14) 155.6 .
O8 H8B O13 0.87 2.47 3.081(14) 127.7 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane/chloroform'
####################################################################### 
# 
# 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_tbhfacbir3
_database_code_depnum_ccdc_archive 'CCDC 1404062'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;


_vrf_PLAT971_tbhfacbir3          
;
PROBLEM: Check Calcd Residual Density 0.91A From Tb1 2.89 eA-3

RESPONSE: This residual electron density can be not assign as an additional
atom, since the distance to the next neighbouring atom is below 1 angstron.
 Besides, it does not affect the overall structural refinament quality.
;



_audit_creation_date             2014-09-03T16:17:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C35 H32 F18 I N4 O9 Tb'
_chemical_formula_moiety         'C35 H32 F18 I N4 O9 Tb'
_chemical_formula_weight         1280.48

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2202(4)
_cell_length_b                   12.2385(3)
_cell_length_c                   25.4334(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.026(3)
_cell_angle_gamma                90
_cell_volume                     4678.9(2)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    11666
_cell_measurement_theta_min      1.8472
_cell_measurement_theta_max      29.5573
_exptl_crystal_description       Block
_exptl_crystal_colour            pink



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

_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_T_min  0.79647
_exptl_absorpt_correction_T_max  1.00000
_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.
;


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

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_number            31832
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             8273
_reflns_number_gt                6836
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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_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_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    
;   
Macrae, C. F., Edgington, P. R., McCabe, P. Pidcock, E., Shields, G. P.Taylor,
 R., Towler, M. & van de Streek, J. (2006).J. Appl. Cryst.
 39, 453--457.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0568P)²+27.9766P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8268
_refine_ls_number_parameters     598
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.05
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.833
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.139

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.248848(19) 0.09196(2) 0.119559(12) 0.02454(11) Uani 1 1 d . . .
I1 I 0.04078(3) 0.65733(4) 0.12148(2) 0.04624(16) Uani 1 1 d . . .
O1 O 0.1075(3) 0.0884(3) 0.07435(16) 0.0237(9) Uani 1 1 d . . .
O5 O 0.2717(3) -0.0766(4) 0.07776(17) 0.0342(11) Uani 1 1 d . . .
O4 O 0.2244(3) -0.0504(4) 0.17713(18) 0.0331(11) Uani 1 1 d . . .
O3 O 0.1641(3) 0.1934(4) 0.17392(17) 0.0327(11) Uani 1 1 d . . .
O8 O 0.2670(3) 0.1253(4) 0.02800(18) 0.0332(11) Uani 1 1 d . . .
H8A H 0.3188 0.106 0.0233 0.05 Uiso 1 1 d R . .
H8B H 0.2599 0.1931 0.0212 0.05 Uiso 1 1 d R . .
O2 O 0.2901(3) 0.2763(4) 0.11550(18) 0.0333(11) Uani 1 1 d . . .
N1 N 0.0271(3) 0.1192(4) 0.0843(2) 0.0230(11) Uani 1 1 d . . .
C2 C 0.0437(4) 0.3183(5) 0.0725(2) 0.0255(14) Uani 1 1 d . . .
N2 N -0.0814(3) 0.2233(4) 0.1044(2) 0.0310(13) Uani 1 1 d . . .
F10 F 0.2946(4) -0.3021(4) 0.0329(2) 0.0659(14) Uani 1 1 d . . .
N4 N 0.2513(4) 0.3255(5) -0.0222(2) 0.0370(14) Uani 1 1 d . . .
O6 O 0.3414(3) 0.1252(5) 0.20192(19) 0.0415(12) Uani 1 1 d . . .
F11 F 0.4149(3) -0.2970(4) 0.08906(18) 0.0537(12) Uani 1 1 d . . .
C7 C 0.0998(4) 0.3181(5) 0.0347(2) 0.0257(14) Uani 1 1 d . . .
H7 H 0.1121 0.253 0.0184 0.031 Uiso 1 1 calc R . .
C6 C 0.1378(4) 0.4150(5) 0.0209(3) 0.0256(14) Uani 1 1 d . . .
C22 C 0.2889(5) 0.3543(6) 0.1474(3) 0.0394(17) Uani 1 1 d . . .
O9 O 0.1752(3) 0.5860(4) -0.0539(2) 0.0393(12) Uani 1 1 d . . .
O7 O 0.4016(3) 0.0716(5) 0.1095(2) 0.0499(14) Uani 1 1 d . . .
C4 C 0.0645(4) 0.5121(5) 0.0833(3) 0.0275(14) Uani 1 1 d . . .
C19 C -0.1698(5) 0.0933(7) 0.1483(4) 0.056(2) Uani 1 1 d . . .
H19A H -0.1312 0.1069 0.1813 0.084 Uiso 1 1 calc R . .
H19B H -0.1907 0.0192 0.1477 0.084 Uiso 1 1 calc R . .
H19C H -0.2196 0.1423 0.145 0.084 Uiso 1 1 calc R . .
C8 C 0.2027(4) 0.4098(5) -0.0168(3) 0.0282(14) Uani 1 1 d . . .
F12 F 0.3880(4) -0.1746(4) 0.0281(2) 0.0673(15) Uani 1 1 d . . .
F7 F 0.2642(4) -0.3026(4) 0.2395(2) 0.0767(18) Uani 1 1 d . . .
C27 C 0.2550(4) -0.1454(6) 0.1833(3) 0.0302(15) Uani 1 1 d . . .
C5 C 0.1206(4) 0.5125(5) 0.0451(3) 0.0292(14) Uani 1 1 d . . .
H5 H 0.1462 0.5773 0.0359 0.035 Uiso 1 1 calc R . .
C1 C -0.0018(4) 0.2190(5) 0.0863(2) 0.0227(13) Uani 1 1 d . . .
F8 F 0.1637(4) -0.1859(5) 0.2471(2) 0.0765(18) Uani 1 1 d . . .
C3 C 0.0257(4) 0.4166(5) 0.0974(3) 0.0283(14) Uani 1 1 d . . .
H3 H -0.0117 0.4173 0.123 0.034 Uiso 1 1 calc R . .
F9 F 0.2995(5) -0.1506(5) 0.2757(2) 0.0876(19) Uani 1 1 d . . .
C28 C 0.2972(4) -0.2038(6) 0.1483(3) 0.0331(16) Uani 1 1 d . . .
H28 H 0.3226 -0.2711 0.1587 0.04 Uiso 1 1 calc R . .
N3 N 0.2173(4) 0.4958(5) -0.0499(2) 0.0321(13) Uani 1 1 d . D .
C10 C 0.2808(4) 0.4623(6) -0.0861(3) 0.0374(17) Uani 1 1 d D . .
C15 C -0.0355(4) 0.0378(5) 0.1022(3) 0.0281(14) Uani 1 1 d . . .
C18 C -0.1190(4) 0.1113(5) 0.1023(3) 0.0313(15) Uani 1 1 d . . .
C24 C 0.1771(5) 0.2822(6) 0.1964(3) 0.0376(17) Uani 1 1 d . A .
C26 C 0.2454(6) -0.1980(7) 0.2367(3) 0.050(2) Uani 1 1 d . . .
C30 C 0.3516(5) -0.2360(6) 0.0616(3) 0.0406(17) Uani 1 1 d . . .
C34 C 0.4211(5) 0.1470(7) 0.2171(3) 0.0441(19) Uani 1 1 d . E .
C29 C 0.3026(4) -0.1640(5) 0.0979(3) 0.0300(15) Uani 1 1 d . . .
C32 C 0.4735(6) 0.0999(12) 0.1355(5) 0.090(2) Uani 1 1 d . B .
C21 C 0.3515(6) 0.4460(7) 0.1390(4) 0.057(2) Uani 1 1 d . . .
C20 C -0.1827(6) 0.1047(7) 0.0491(4) 0.059(2) Uani 1 1 d . . .
H20A H -0.223 0.1655 0.0462 0.088 Uiso 1 1 calc R . .
H20B H -0.2157 0.0377 0.0476 0.088 Uiso 1 1 calc R . .
H20C H -0.1489 0.1069 0.0202 0.088 Uiso 1 1 calc R . .
C16 C -0.0466(5) -0.0580(6) 0.0646(4) 0.047(2) Uani 1 1 d . . .
H16A H -0.0719 -0.0335 0.0297 0.071 Uiso 1 1 calc R . .
H16B H -0.0853 -0.111 0.0768 0.071 Uiso 1 1 calc R . .
H16C H 0.0104 -0.0907 0.0634 0.071 Uiso 1 1 calc R . .
C35 C 0.4431(5) 0.1907(10) 0.2733(4) 0.066(3) Uani 1 1 d . . .
C23 C 0.2360(5) 0.3639(6) 0.1874(3) 0.0449(19) Uani 1 1 d . . .
H23 H 0.2404 0.4264 0.2084 0.054 Uiso 1 1 calc R . .
C25 C 0.1213(6) 0.3066(9) 0.2387(3) 0.055(2) Uani 1 1 d . . .
C17 C 0.0061(5) 0.0004(8) 0.1574(3) 0.057(3) Uani 1 1 d . . .
H17A H 0.0612 -0.0362 0.1554 0.085 Uiso 1 1 calc R . .
H17B H -0.0337 -0.0489 0.1712 0.085 Uiso 1 1 calc R . .
H17C H 0.0171 0.0627 0.1805 0.085 Uiso 1 1 calc R . .
C33 C 0.4891(6) 0.1389(12) 0.1872(4) 0.090(2) Uani 1 1 d . . .
H33 H 0.5463 0.1598 0.2021 0.108 Uiso 1 1 calc R E .
C9 C 0.3157(6) 0.3538(7) -0.0592(4) 0.063(3) Uani 1 1 d D C .
F2 F 0.3332(5) 0.4863(6) 0.0907(3) 0.105(2) Uani 1 1 d . . .
F1 F 0.3524(5) 0.5269(5) 0.1732(3) 0.113(3) Uani 1 1 d . . .
F3 F 0.4334(4) 0.4138(5) 0.1433(4) 0.113(3) Uani 1 1 d . . .
C31 C 0.5521(6) 0.0911(13) 0.1041(5) 0.090(2) Uani 1 1 d U . .
F4A F 0.1119(9) 0.2050(14) 0.2687(5) 0.091(2) Uani 0.5 1 d P A 1
F5A F 0.1538(11) 0.3639(15) 0.2792(6) 0.091(2) Uani 0.5 1 d P A 1
F6A F 0.0364(9) 0.3150(14) 0.2194(5) 0.091(2) Uani 0.5 1 d P A 1
F4B F 0.0656(9) 0.2235(14) 0.2490(5) 0.091(2) Uani 0.5 1 d P A 2
F5B F 0.1681(11) 0.3151(15) 0.2867(6) 0.091(2) Uani 0.5 1 d P A 2
F6B F 0.0701(9) 0.3921(14) 0.2299(5) 0.091(2) Uani 0.5 1 d P A 2
F13A F 0.5989(13) 0.1681(19) 0.0987(7) 0.114(2) Uani 0.5 1 d PU B 3
F14A F 0.6167(10) 0.0149(15) 0.1407(7) 0.114(2) Uani 0.5 1 d PU B 3
F15A F 0.5237(9) 0.1479(16) 0.0544(6) 0.114(2) Uani 0.5 1 d PU B 3
F13B F 0.6161(12) 0.1744(18) 0.1251(6) 0.114(2) Uani 0.5 1 d PU B 4
F14B F 0.5856(11) 0.0113(16) 0.1016(7) 0.114(2) Uani 0.5 1 d PU B 4
F15B F 0.5386(10) 0.0398(16) 0.0593(7) 0.114(2) Uani 0.5 1 d PU B 4
C13A C 0.3979(10) 0.3787(18) -0.0224(7) 0.067(2) Uani 0.5 1 d PD C 5
H13A H 0.3895 0.4438 -0.0027 0.101 Uiso 0.5 1 calc PR C 5
H13B H 0.4458 0.3897 -0.0423 0.101 Uiso 0.5 1 calc PR C 5
H13C H 0.4121 0.3189 0.0019 0.101 Uiso 0.5 1 calc PR C 5
C14A C 0.3399(14) 0.2569(17) -0.0899(8) 0.067(2) Uani 0.5 1 d P C 5
H14A H 0.3617 0.1994 -0.0656 0.101 Uiso 0.5 1 calc PR C 5
H14B H 0.3852 0.2772 -0.1103 0.101 Uiso 0.5 1 calc PR C 5
H14C H 0.2882 0.2318 -0.1134 0.101 Uiso 0.5 1 calc PR C 5
C13B C 0.3936(13) 0.3186(18) -0.0474(9) 0.067(2) Uani 0.5 1 d P C 6
H13D H 0.3929 0.2512 -0.0281 0.101 Uiso 0.5 1 calc PR C 6
H13E H 0.4291 0.3714 -0.0256 0.101 Uiso 0.5 1 calc PR C 6
H13F H 0.4184 0.3063 -0.0793 0.101 Uiso 0.5 1 calc PR C 6
C14B C 0.2781(13) 0.2760(15) -0.1023(7) 0.067(2) Uani 0.5 1 d PD C 6
H14D H 0.2801 0.2031 -0.0882 0.101 Uiso 0.5 1 calc PR C 6
H14E H 0.3126 0.2794 -0.1307 0.101 Uiso 0.5 1 calc PR C 6
H14F H 0.2176 0.2955 -0.1155 0.101 Uiso 0.5 1 calc PR C 6
C11A C 0.2253(16) 0.4296(18) -0.1373(7) 0.067(2) Uani 0.5 1 d PD D 7
H11A H 0.1955 0.362 -0.1325 0.101 Uiso 0.5 1 calc PR D 7
H11B H 0.2627 0.4203 -0.1641 0.101 Uiso 0.5 1 calc PR D 7
H11C H 0.182 0.4854 -0.1484 0.101 Uiso 0.5 1 calc PR D 7
C12A C 0.351(2) 0.549(3) -0.0822(10) 0.067(2) Uani 0.5 1 d P D 7
H12A H 0.3236 0.6185 -0.0903 0.101 Uiso 0.5 1 calc PR D 7
H12B H 0.3907 0.533 -0.1071 0.101 Uiso 0.5 1 calc PR D 7
H12C H 0.3839 0.5497 -0.0468 0.101 Uiso 0.5 1 calc PR D 7
C11B C 0.2252(15) 0.4650(19) -0.1412(7) 0.067(2) Uani 0.5 1 d PD D 8
H11D H 0.1725 0.4218 -0.1412 0.101 Uiso 0.5 1 calc PR D 8
H11E H 0.2592 0.4359 -0.1667 0.101 Uiso 0.5 1 calc PR D 8
H11F H 0.2087 0.5391 -0.1504 0.101 Uiso 0.5 1 calc PR D 8
C12B C 0.344(2) 0.550(2) -0.0960(10) 0.067(2) Uani 0.5 1 d PD D 8
H12D H 0.311 0.6098 -0.1144 0.101 Uiso 0.5 1 calc PR D 8
H12E H 0.3853 0.5222 -0.1173 0.101 Uiso 0.5 1 calc PR D 8
H12F H 0.3752 0.576 -0.0626 0.101 Uiso 0.5 1 calc PR D 8
F16A F 0.5277(9) 0.2029(11) 0.2896(5) 0.071(2) Uani 0.5 1 d P E 9
F17A F 0.4485(9) 0.1247(15) 0.3125(5) 0.071(2) Uani 0.5 1 d P E 9
F18A F 0.3952(10) 0.2774(17) 0.2814(6) 0.071(2) Uani 0.5 1 d P E 9
F16B F 0.5167(9) 0.2562(11) 0.2827(5) 0.071(2) Uani 0.5 1 d P E 10
F17B F 0.4264(9) 0.0927(15) 0.3046(5) 0.071(2) Uani 0.5 1 d P E 10
F18B F 0.3751(10) 0.2496(17) 0.2878(6) 0.071(2) Uani 0.5 1 d P E 10



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.275(4) . ?
Tb1 O4 2.343(4) . ?
Tb1 O2 2.348(5) . ?
Tb1 O6 2.369(5) . ?
Tb1 O5 2.371(4) . ?
Tb1 O3 2.383(4) . ?
Tb1 O7 2.392(5) . ?
Tb1 O8 2.422(4) . ?
I1 C4 2.084(6) . ?
O1 N1 1.341(6) . ?
O5 C29 1.246(8) . ?
O4 C27 1.253(8) . ?
O3 C24 1.230(9) . ?
O2 C22 1.255(9) . ?
N1 C1 1.302(8) . ?
N1 C15 1.498(7) . ?
C2 C7 1.383(9) . ?
C2 C3 1.406(9) . ?
C2 C1 1.469(8) . ?
N2 C1 1.363(8) . ?
N2 C18 1.482(8) . ?
F10 C30 1.321(9) . ?
N4 C8 1.289(8) . ?
N4 C9 1.503(9) . ?
O6 C34 1.243(9) . ?
F11 C30 1.327(9) . ?
C7 C6 1.388(9) . ?
C6 C5 1.386(9) . ?
C6 C8 1.481(9) . ?
C22 C23 1.398(11) . ?
C22 C21 1.509(12) . ?
O9 N3 1.272(7) . ?
O7 C32 1.235(11) . ?
C4 C3 1.381(9) . ?
C4 C5 1.391(9) . ?
C19 C18 1.515(10) . ?
C8 N3 1.387(8) . ?
F12 C30 1.321(8) . ?
F7 C26 1.310(9) . ?
C27 C28 1.378(9) . ?
C27 C26 1.529(10) . ?
F8 C26 1.320(10) . ?
F9 C26 1.321(10) . ?
C28 C29 1.386(9) . ?
N3 C10 1.494(8) . ?
C10 C12B 1.489(18) . ?
C10 C11A 1.491(17) . ?
C10 C12A 1.50(3) . ?
C10 C11B 1.519(17) . ?
C10 C9 1.548(11) . ?
C15 C16 1.507(10) . ?
C15 C17 1.516(10) . ?
C15 C18 1.558(9) . ?
C18 C20 1.538(11) . ?
C24 C23 1.385(11) . ?
C24 C25 1.501(10) . ?
C30 C29 1.549(9) . ?
C34 C33 1.379(12) . ?
C34 C35 1.514(13) . ?
C32 C33 1.385(15) . ?
C32 C31 1.543(14) . ?
C21 F3 1.295(10) . ?
C21 F2 1.312(11) . ?
C21 F1 1.316(10) . ?
C35 F17A 1.28(2) . ?
C35 F16A 1.298(16) . ?
C35 F18A 1.32(2) . ?
C35 F18B 1.36(2) . ?
C35 F16B 1.368(18) . ?
C35 F17B 1.48(2) . ?
C25 F5A 1.280(19) . ?
C25 F6B 1.303(16) . ?
C25 F6A 1.313(15) . ?
C25 F5B 1.319(18) . ?
C25 F4B 1.376(18) . ?
C25 F4A 1.479(19) . ?
C9 C13B 1.25(2) . ?
C9 C13A 1.473(10) . ?
C9 C14B 1.495(10) . ?
C9 C14A 1.50(2) . ?
C31 F14B 1.11(2) . ?
C31 F13A 1.20(2) . ?
C31 F15B 1.288(19) . ?
C31 F15A 1.45(2) . ?
C31 F13B 1.45(2) . ?
C31 F14A 1.55(2) . ?
F13A F15A 1.50(2) . ?
F14B F15B 1.24(2) . ?
F16A F17A 1.71(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 94.09(15) . . ?
O1 Tb1 O2 103.54(15) . . ?
O4 Tb1 O2 144.26(16) . . ?
O1 Tb1 O6 146.52(15) . . ?
O4 Tb1 O6 72.90(17) . . ?
O2 Tb1 O6 75.40(17) . . ?
O1 Tb1 O5 87.17(15) . . ?
O4 Tb1 O5 71.47(16) . . ?
O2 Tb1 O5 139.19(15) . . ?
O6 Tb1 O5 115.92(17) . . ?
O1 Tb1 O3 75.40(15) . . ?
O4 Tb1 O3 82.59(16) . . ?
O2 Tb1 O3 72.42(16) . . ?
O6 Tb1 O3 72.45(16) . . ?
O5 Tb1 O3 147.60(16) . . ?
O1 Tb1 O7 143.31(17) . . ?
O4 Tb1 O7 104.02(18) . . ?
O2 Tb1 O7 79.87(18) . . ?
O6 Tb1 O7 70.09(17) . . ?
O5 Tb1 O7 69.38(17) . . ?
O3 Tb1 O7 137.77(17) . . ?
O1 Tb1 O8 76.02(15) . . ?
O4 Tb1 O8 141.21(16) . . ?
O2 Tb1 O8 74.00(15) . . ?
O6 Tb1 O8 132.81(16) . . ?
O5 Tb1 O8 70.65(15) . . ?
O3 Tb1 O8 128.59(15) . . ?
O7 Tb1 O8 69.84(18) . . ?
N1 O1 Tb1 135.8(3) . . ?
C29 O5 Tb1 129.4(4) . . ?
C27 O4 Tb1 132.5(4) . . ?
C24 O3 Tb1 131.9(4) . . ?
C22 O2 Tb1 132.2(5) . . ?
C1 N1 O1 126.5(5) . . ?
C1 N1 C15 112.1(5) . . ?
O1 N1 C15 120.9(5) . . ?
C7 C2 C3 120.0(6) . . ?
C7 C2 C1 122.1(6) . . ?
C3 C2 C1 117.9(5) . . ?
C1 N2 C18 108.1(5) . . ?
C8 N4 C9 108.9(6) . . ?
C34 O6 Tb1 136.6(5) . . ?
C2 C7 C6 120.1(6) . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 C8 121.0(6) . . ?
C7 C6 C8 118.2(6) . . ?
O2 C22 C23 127.0(7) . . ?
O2 C22 C21 113.7(7) . . ?
C23 C22 C21 119.3(7) . . ?
C32 O7 Tb1 135.0(6) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 I1 119.2(5) . . ?
C5 C4 I1 119.5(5) . . ?
N4 C8 N3 113.2(6) . . ?
N4 C8 C6 123.7(6) . . ?
N3 C8 C6 123.1(6) . . ?
O4 C27 C28 127.0(6) . . ?
O4 C27 C26 114.7(6) . . ?
C28 C27 C26 118.3(6) . . ?
C6 C5 C4 119.1(6) . . ?
N1 C1 N2 111.9(5) . . ?
N1 C1 C2 126.3(5) . . ?
N2 C1 C2 121.8(5) . . ?
C4 C3 C2 119.1(6) . . ?
C27 C28 C29 121.2(6) . . ?
O9 N3 C8 125.5(5) . . ?
O9 N3 C10 123.7(5) . . ?
C8 N3 C10 110.3(5) . . ?
C12B C10 C11A 109.7(14) . . ?
C12B C10 N3 113.6(14) . . ?
C11A C10 N3 106.3(11) . . ?
C12B C10 C12A 13.5(18) . . ?
C11A C10 C12A 123.2(15) . . ?
N3 C10 C12A 106.9(14) . . ?
C12B C10 C11B 96.2(15) . . ?
C11A C10 C11B 17.0(13) . . ?
N3 C10 C11B 104.0(11) . . ?
C12A C10 C11B 109.5(14) . . ?
C12B C10 C9 120.7(16) . . ?
C11A C10 C9 105.3(10) . . ?
N3 C10 C9 100.0(5) . . ?
C12A C10 C9 112.6(16) . . ?
C11B C10 C9 122.0(11) . . ?
N1 C15 C16 109.7(5) . . ?
N1 C15 C17 106.8(5) . . ?
C16 C15 C17 110.0(7) . . ?
N1 C15 C18 100.1(5) . . ?
C16 C15 C18 116.1(6) . . ?
C17 C15 C18 113.3(6) . . ?
N2 C18 C19 110.3(6) . . ?
N2 C18 C20 105.5(6) . . ?
C19 C18 C20 110.2(7) . . ?
N2 C18 C15 102.9(5) . . ?
C19 C18 C15 115.6(6) . . ?
C20 C18 C15 111.7(6) . . ?
O3 C24 C23 128.5(7) . . ?
O3 C24 C25 116.2(7) . . ?
C23 C24 C25 115.4(7) . . ?
F7 C26 F8 107.7(7) . . ?
F7 C26 F9 106.4(7) . . ?
F8 C26 F9 107.2(7) . . ?
F7 C26 C27 114.1(6) . . ?
F8 C26 C27 110.8(7) . . ?
F9 C26 C27 110.3(7) . . ?
F12 C30 F10 107.3(6) . . ?
F12 C30 F11 108.4(6) . . ?
F10 C30 F11 107.8(6) . . ?
F12 C30 C29 110.5(6) . . ?
F10 C30 C29 110.0(6) . . ?
F11 C30 C29 112.6(6) . . ?
O6 C34 C33 126.4(8) . . ?
O6 C34 C35 115.4(7) . . ?
C33 C34 C35 118.1(8) . . ?
O5 C29 C28 127.5(6) . . ?
O5 C29 C30 115.5(6) . . ?
C28 C29 C30 117.0(6) . . ?
O7 C32 C33 127.7(9) . . ?
O7 C32 C31 113.3(9) . . ?
C33 C32 C31 119.0(9) . . ?
F3 C21 F2 104.8(9) . . ?
F3 C21 F1 105.2(9) . . ?
F2 C21 F1 108.3(8) . . ?
F3 C21 C22 112.4(7) . . ?
F2 C21 C22 111.5(8) . . ?
F1 C21 C22 114.1(8) . . ?
F17A C35 F16A 83.4(9) . . ?
F17A C35 F18A 110.8(12) . . ?
F16A C35 F18A 113.6(12) . . ?
F17A C35 F18B 94.7(12) . . ?
F16A C35 F18B 127.7(14) . . ?
F18A C35 F18B 21.5(10) . . ?
F17A C35 F16B 106.5(9) . . ?
F16A C35 F16B 29.8(7) . . ?
F18A C35 F16B 87.6(11) . . ?
F18B C35 F16B 106.2(12) . . ?
F17A C35 F17B 20.6(7) . . ?
F16A C35 F17B 99.6(10) . . ?
F18A C35 F17B 114.9(11) . . ?
F18B C35 F17B 94.7(10) . . ?
F16B C35 F17B 125.8(10) . . ?
F17A C35 C34 119.5(11) . . ?
F16A C35 C34 113.8(9) . . ?
F18A C35 C34 112.6(10) . . ?
F18B C35 C34 112.2(9) . . ?
F16B C35 C34 115.2(9) . . ?
F17B C35 C34 101.0(9) . . ?
C24 C23 C22 121.5(7) . . ?
F5A C25 F6B 81.0(10) . . ?
F5A C25 F6A 119.4(10) . . ?
F6B C25 F6A 49.1(9) . . ?
F5A C25 F5B 29.1(10) . . ?
F6B C25 F5B 108.5(11) . . ?
F6A C25 F5B 134.2(10) . . ?
F5A C25 F4B 115.0(12) . . ?
F6B C25 F4B 104.8(11) . . ?
F6A C25 F4B 61.9(10) . . ?
F5B C25 F4B 98.0(11) . . ?
F5A C25 F4A 95.8(11) . . ?
F6B C25 F4A 131.3(11) . . ?
F6A C25 F4A 95.1(11) . . ?
F5B C25 F4A 70.7(10) . . ?
F4B C25 F4A 33.5(7) . . ?
F5A C25 C24 119.7(10) . . ?
F6B C25 C24 115.3(9) . . ?
F6A C25 C24 112.4(8) . . ?
F5B C25 C24 113.3(9) . . ?
F4B C25 C24 115.1(8) . . ?
F4A C25 C24 108.3(8) . . ?
C34 C33 C32 121.1(9) . . ?
C13B C9 C13A 40.6(12) . . ?
C13B C9 C14B 101.3(14) . . ?
C13A C9 C14B 141.9(13) . . ?
C13B C9 C14A 63.4(13) . . ?
C13A C9 C14A 104.0(13) . . ?
C14B C9 C14A 37.9(10) . . ?
C13B C9 N4 117.1(11) . . ?
C13A C9 N4 102.8(9) . . ?
C14B C9 N4 95.8(9) . . ?
C14A C9 N4 112.5(10) . . ?
C13B C9 C10 130.3(12) . . ?
C13A C9 C10 107.6(11) . . ?
C14B C9 C10 99.1(10) . . ?
C14A C9 C10 123.0(10) . . ?
N4 C9 C10 105.2(6) . . ?
F14B C31 F13A 113.4(15) . . ?
F14B C31 F15B 62.0(13) . . ?
F13A C31 F15B 107.3(15) . . ?
F14B C31 F15A 116.8(15) . . ?
F13A C31 F15A 68.0(14) . . ?
F15B C31 F15A 58.6(11) . . ?
F14B C31 F13B 110.5(14) . . ?
F13A C31 F13B 27.9(11) . . ?
F15B C31 F13B 132.2(14) . . ?
F15A C31 F13B 94.3(15) . . ?
F14B C31 C32 119.5(16) . . ?
F13A C31 C32 121.7(14) . . ?
F15B C31 C32 117.6(10) . . ?
F15A C31 C32 105.6(10) . . ?
F13B C31 C32 106.8(11) . . ?
F14B C31 F14A 41.6(11) . . ?
F13A C31 F14A 101.9(13) . . ?
F15B C31 F14A 103.6(15) . . ?
F15A C31 F14A 152.3(11) . . ?
F13B C31 F14A 82.9(11) . . ?
C32 C31 F14A 101.6(11) . . ?
C31 F13A F15A 63.8(13) . . ?
C31 F15A F13A 48.2(11) . . ?
C31 F14B F15B 66.1(15) . . ?
F14B F15B C31 51.9(11) . . ?
C35 F16A F17A 47.7(7) . . ?
C35 F17A F16A 48.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B N4 0.85 1.95 2.756(7) 156.7 .
O8 H8A O7 0.85 2.39 2.756(7) 106.8 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane/chloroform'
####################################################################### 
# 
# 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_dyinn_laranja
_database_code_depnum_ccdc_archive 'CCDC 1424570'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_date             2015-03-10T14:49:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C35 H32 Dy F18 I N4 O9'
_chemical_formula_moiety         'C35 H32 Dy F18 I N4 O9'
_chemical_formula_weight         1284.05

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2921(9)
_cell_length_b                   12.4066(8)
_cell_length_c                   26.1003(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.137(2)
_cell_angle_gamma                90
_cell_volume                     4889.0(5)
_cell_formula_units_Z            4
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.40

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

_exptl_crystal_density_diffrn    1.745
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2492
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.745


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

_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_number            42345
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_reflns_number_total             8653
_reflns_number_gt                7619
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0759P)²+123.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8618
_refine_ls_number_parameters     587
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.2794
_refine_ls_wR_factor_gt          0.272
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         8.899
_refine_diff_density_min         -4.198
_refine_diff_density_rms         0.191

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.25102(5) 0.61066(7) 0.12113(3) 0.0644(3) Uani 1 1 d . . .
O6 O 0.3411(7) 0.6520(12) 0.2014(5) 0.089(4) Uani 1 1 d D F .
C24 C 0.1790(12) 0.799(2) 0.1936(7) 0.089(6) Uani 1 1 d . . .
C22 C 0.2880(14) 0.8707(17) 0.1440(8) 0.090(6) Uani 1 1 d . . .
C23 C 0.2368(17) 0.884(2) 0.1840(8) 0.117(9) Uani 1 1 d . F .
H23 H 0.2405 0.9475 0.2035 0.141 Uiso 1 1 calc R . .
F1 F 0.3389(19) 0.9903(18) 0.0882(11) 0.231(12) Uani 1 1 d . . .
F3 F 0.4300(16) 0.9370(19) 0.1484(14) 0.263(16) Uani 1 1 d . . .
C21 C 0.348(2) 0.9589(19) 0.1381(14) 0.128(10) Uani 1 1 d . F .
C30 C 0.240(3) 0.322(3) 0.2306(13) 0.152(8) Uani 1 1 d U . .
F2 F 0.3384(19) 1.0462(15) 0.1602(11) 0.239(12) Uani 1 1 d . . .
I1 I 0.04070(10) 1.15686(10) 0.11446(6) 0.0990(5) Uani 1 1 d . F .
N1 N 0.0288(7) 0.6261(9) 0.0857(4) 0.054(3) Uani 1 1 d . . .
O1 O 0.1103(6) 0.5988(7) 0.0780(3) 0.051(2) Uani 1 1 d . F .
C2 C 0.0401(9) 0.8202(10) 0.0685(5) 0.051(3) Uani 1 1 d . . .
O8 O 0.2695(9) 0.6369(12) 0.0329(5) 0.095(4) Uani 1 1 d . F .
H8A H 0.334 0.6398 0.0243 0.142 Uiso 1 1 d R . .
H8B H 0.244 0.7071 0.0151 0.142 Uiso 1 1 d R . .
C4 C 0.0634(8) 1.0111(10) 0.0783(6) 0.053(3) Uani 1 1 d . . .
C6 C 0.1379(8) 0.9114(10) 0.0190(5) 0.048(3) Uani 1 1 d . . .
C8 C 0.2015(10) 0.9037(12) -0.0167(6) 0.063(4) Uani 1 1 d . F .
C5 C 0.1199(8) 1.0095(11) 0.0419(6) 0.055(3) Uani 1 1 d . F .
H5 H 0.1457 1.0729 0.0327 0.065 Uiso 1 1 calc R . .
O5 O 0.2704(8) 0.4450(10) 0.0795(4) 0.081(3) Uani 1 1 d . C .
N2 N -0.0866(8) 0.7269(11) 0.0974(6) 0.079(4) Uani 1 1 d . . .
O2 O 0.2890(8) 0.7931(11) 0.1147(4) 0.083(3) Uani 1 1 d . F .
O4 O 0.2297(8) 0.4689(10) 0.1776(5) 0.082(3) Uani 1 1 d . E .
C7 C 0.0962(9) 0.8205(11) 0.0319(5) 0.052(3) Uani 1 1 d . F .
H7 H 0.106 0.7562 0.0154 0.062 Uiso 1 1 calc R . .
C15 C -0.0330(10) 0.5465(12) 0.1030(7) 0.068(4) Uani 1 1 d D B .
C1 C -0.0038(9) 0.7232(11) 0.0838(6) 0.052(3) Uani 1 1 d . F .
C3 C 0.0224(9) 0.9178(12) 0.0915(6) 0.058(4) Uani 1 1 d . F .
H3 H -0.0167 0.9202 0.1154 0.07 Uiso 1 1 calc R . .
O9 O 0.1830(9) 1.0834(11) -0.0514(6) 0.097(4) Uani 1 1 d . F .
C29 C 0.2570(12) 0.3753(17) 0.1836(7) 0.083(5) Uani 1 1 d . E .
N3 N 0.2198(8) 0.9919(11) -0.0483(5) 0.068(3) Uani 1 1 d . . .
C28 C 0.2953(13) 0.3147(14) 0.1487(8) 0.089(6) Uani 1 1 d . . .
H28 H 0.32 0.2476 0.158 0.107 Uiso 1 1 calc R E .
C18 C -0.1147(12) 0.6157(15) 0.1054(9) 0.089(5) Uani 1 1 d DU B .
N4 N 0.2484(10) 0.8213(12) -0.0226(6) 0.083(4) Uani 1 1 d . . .
C9 C 0.3054(17) 0.845(2) -0.0625(11) 0.122(8) Uani 1 1 d DU A .
O3 O 0.1644(7) 0.7107(10) 0.1724(4) 0.075(3) Uani 1 1 d . F .
C10 C 0.2856(15) 0.9593(19) -0.0806(10) 0.109(8) Uani 1 1 d D A .
C27 C 0.2960(13) 0.3566(12) 0.0989(8) 0.079(5) Uani 1 1 d . C .
C25 C 0.129(2) 0.832(4) 0.2343(13) 0.179(7) Uani 1 1 d U D .
C26 C 0.334(2) 0.283(3) 0.0607(15) 0.143(6) Uani 1 1 d U . .
C13A C 0.325(4) 0.749(5) -0.090(2) 0.147(10) Uani 0.5 1 d PU A 3
H13A H 0.2741 0.7279 -0.1139 0.221 Uiso 0.5 1 calc PR A 3
H13B H 0.3424 0.6922 -0.0656 0.221 Uiso 0.5 1 calc PR A 3
H13C H 0.3733 0.7643 -0.1087 0.221 Uiso 0.5 1 calc PR A 3
C14A C 0.392(3) 0.851(5) -0.0254(18) 0.147(10) Uani 0.5 1 d PDU A 3
H14A H 0.3884 0.9042 0.0006 0.221 Uiso 0.5 1 calc PR A 3
H14B H 0.4393 0.8693 -0.0443 0.221 Uiso 0.5 1 calc PR A 3
H14C H 0.4049 0.7817 -0.0091 0.221 Uiso 0.5 1 calc PR A 3
C13B C 0.256(3) 0.778(5) -0.1067(19) 0.147(10) Uani 0.5 1 d PDU A 4
H13D H 0.1964 0.8054 -0.1158 0.221 Uiso 0.5 1 calc PR A 4
H13E H 0.2534 0.7043 -0.0959 0.221 Uiso 0.5 1 calc PR A 4
H13F H 0.2855 0.7824 -0.1363 0.221 Uiso 0.5 1 calc PR A 4
C14B C 0.394(4) 0.803(6) -0.049(3) 0.147(10) Uani 0.5 1 d PU A 4
H14D H 0.4272 0.8479 -0.0226 0.221 Uiso 0.5 1 calc PR A 4
H14E H 0.423 0.803 -0.0791 0.221 Uiso 0.5 1 calc PR A 4
H14F H 0.392 0.731 -0.036 0.221 Uiso 0.5 1 calc PR A 4
C11A C 0.267(4) 0.999(5) -0.133(2) 0.135(11) Uani 0.5 1 d P A 5
H11A H 0.2135 0.9666 -0.151 0.203 Uiso 0.5 1 calc PR A 5
H11B H 0.3152 0.9813 -0.1514 0.203 Uiso 0.5 1 calc PR A 5
H11C H 0.2597 1.076 -0.1331 0.203 Uiso 0.5 1 calc PR A 5
C12A C 0.365(3) 1.024(5) -0.0542(19) 0.135(11) Uani 0.5 1 d PD A 5
H12A H 0.3799 1.0004 -0.0188 0.203 Uiso 0.5 1 calc PR A 5
H12B H 0.3501 1.0988 -0.055 0.203 Uiso 0.5 1 calc PR A 5
H12C H 0.4142 1.012 -0.072 0.203 Uiso 0.5 1 calc PR A 5
C11B C 0.221(3) 0.937(5) -0.137(2) 0.135(11) Uani 0.5 1 d P A 6
H11D H 0.1829 0.8771 -0.1333 0.203 Uiso 0.5 1 calc PR A 6
H11E H 0.2575 0.9205 -0.1626 0.203 Uiso 0.5 1 calc PR A 6
H11F H 0.1865 0.9999 -0.1469 0.203 Uiso 0.5 1 calc PR A 6
C12B C 0.347(4) 1.038(5) -0.097(2) 0.135(11) Uani 0.5 1 d P A 6
H12D H 0.3942 1.052 -0.0688 0.203 Uiso 0.5 1 calc PR A 6
H12E H 0.3164 1.1033 -0.1075 0.203 Uiso 0.5 1 calc PR A 6
H12F H 0.3719 1.0087 -0.1259 0.203 Uiso 0.5 1 calc PR A 6
C19A C -0.096(3) 0.634(4) 0.1655(11) 0.107(6) Uani 0.5 1 d PDU B 7
H19A H -0.0371 0.6609 0.1755 0.16 Uiso 0.5 1 calc PR B 7
H19B H -0.1026 0.5671 0.1829 0.16 Uiso 0.5 1 calc PR B 7
H19C H -0.1378 0.6855 0.175 0.16 Uiso 0.5 1 calc PR B 7
C20A C -0.201(3) 0.578(4) 0.099(2) 0.107(6) Uani 0.5 1 d PU B 7
H20A H -0.2008 0.5021 0.1065 0.16 Uiso 0.5 1 calc PR B 7
H20B H -0.2298 0.5909 0.0645 0.16 Uiso 0.5 1 calc PR B 7
H20C H -0.2325 0.6151 0.1232 0.16 Uiso 0.5 1 calc PR B 7
C19B C -0.171(3) 0.607(4) 0.148(2) 0.107(6) Uani 0.5 1 d PU B 8
H19D H -0.1374 0.6311 0.1798 0.16 Uiso 0.5 1 calc PR B 8
H19E H -0.1876 0.5328 0.1511 0.16 Uiso 0.5 1 calc PR B 8
H19F H -0.2228 0.6502 0.139 0.16 Uiso 0.5 1 calc PR B 8
C20B C -0.179(3) 0.597(4) 0.0515(19) 0.107(6) Uani 0.5 1 d PU B 8
H20D H -0.1479 0.615 0.0234 0.16 Uiso 0.5 1 calc PR B 8
H20E H -0.2302 0.6413 0.0501 0.16 Uiso 0.5 1 calc PR B 8
H20F H -0.1961 0.5223 0.0487 0.16 Uiso 0.5 1 calc PR B 8
C16A C -0.036(3) 0.441(3) 0.074(2) 0.100(7) Uani 0.5 1 d P B 9
H16A H -0.0619 0.4529 0.0381 0.149 Uiso 0.5 1 calc PR B 9
H16B H -0.0704 0.3897 0.0891 0.149 Uiso 0.5 1 calc PR B 9
H16C H 0.0235 0.4143 0.0749 0.149 Uiso 0.5 1 calc PR B 9
C17A C 0.008(3) 0.525(3) 0.1625(19) 0.100(7) Uani 0.5 1 d P B 9
H17A H 0.008 0.5903 0.1819 0.149 Uiso 0.5 1 calc PR B 9
H17B H 0.0683 0.4996 0.1644 0.149 Uiso 0.5 1 calc PR B 9
H17C H -0.0261 0.4711 0.1767 0.149 Uiso 0.5 1 calc PR B 9
C16B C -0.057(3) 0.481(3) 0.0534(12) 0.100(7) Uani 0.5 1 d PD B 10
H16D H -0.0834 0.5268 0.0258 0.149 Uiso 0.5 1 calc PR B 10
H16E H -0.0978 0.4248 0.0589 0.149 Uiso 0.5 1 calc PR B 10
H16F H -0.0041 0.4488 0.0444 0.149 Uiso 0.5 1 calc PR B 10
C17B C 0.005(3) 0.467(3) 0.139(2) 0.100(7) Uani 0.5 1 d P B 10
H17D H -0.0409 0.4201 0.1476 0.149 Uiso 0.5 1 calc PR B 10
H17E H 0.0338 0.5014 0.1703 0.149 Uiso 0.5 1 calc PR B 10
H17F H 0.0474 0.4252 0.1244 0.149 Uiso 0.5 1 calc PR B 10
F7A F 0.300(3) 0.204(3) 0.0424(15) 0.144(6) Uani 0.5 1 d PU C 11
F8A F 0.352(3) 0.319(3) 0.0186(16) 0.144(6) Uani 0.5 1 d PU C 11
F9A F 0.393(3) 0.206(3) 0.0795(19) 0.144(6) Uani 0.5 1 d PU C 11
F7B F 0.258(2) 0.244(3) 0.0279(15) 0.144(6) Uani 0.5 1 d PU C 12
F8B F 0.391(3) 0.350(3) 0.0355(16) 0.144(6) Uani 0.5 1 d PU C 12
F9B F 0.414(3) 0.241(3) 0.0906(19) 0.144(6) Uani 0.5 1 d PU C 12
F4A F 0.180(3) 0.854(5) 0.2811(14) 0.179(7) Uani 0.5 1 d PU D 13
F5A F 0.087(2) 0.743(5) 0.2551(15) 0.179(7) Uani 0.5 1 d PU D 13
F6A F 0.059(3) 0.880(4) 0.2278(14) 0.179(7) Uani 0.5 1 d PU D 13
F4B F 0.144(3) 0.886(4) 0.2724(14) 0.179(7) Uani 0.5 1 d PU D 14
F5B F 0.131(3) 0.729(5) 0.2688(15) 0.179(7) Uani 0.5 1 d PU D 14
F6B F 0.036(3) 0.825(4) 0.2140(14) 0.179(7) Uani 0.5 1 d PU D 14
F10A F 0.184(3) 0.359(3) 0.2573(12) 0.148(6) Uani 0.5 1 d PU E 15
F11A F 0.325(3) 0.354(4) 0.2693(14) 0.148(6) Uani 0.5 1 d PU E 15
F12A F 0.240(2) 0.216(4) 0.2323(14) 0.148(6) Uani 0.5 1 d PU E 15
F10B F 0.155(3) 0.317(3) 0.2315(13) 0.148(6) Uani 0.5 1 d PU E 16
F11B F 0.276(3) 0.372(3) 0.2727(14) 0.148(6) Uani 0.5 1 d PU E 16
F12B F 0.292(2) 0.233(4) 0.2427(14) 0.148(6) Uani 0.5 1 d PU E 16
O7A O 0.396(4) 0.604(5) 0.112(4) 0.098(12) Uani 0.5 1 d P F 19
C31A C 0.554(2) 0.620(3) 0.1052(13) 0.108(6) Uani 0.5 1 d PD F 19
C32A C 0.474(3) 0.621(5) 0.1337(18) 0.108(6) Uani 0.5 1 d PD F 19
C33A C 0.484(3) 0.666(5) 0.1872(15) 0.108(6) Uani 0.5 1 d PD F 19
H33A H 0.5389 0.6931 0.2025 0.13 Uiso 0.5 1 calc PR F 19
C34B C 0.414(7) 0.670(9) 0.215(2) 0.108(6) Uani 0.5 1 d P F 19
C35A C 0.448(2) 0.692(5) 0.2764(12) 0.108(6) Uani 0.5 1 d PD F 19
F13A F 0.585(3) 0.530(3) 0.099(2) 0.281(16) Uani 0.5 1 d PD F 19
F14A F 0.527(2) 0.657(4) 0.0625(15) 0.281(16) Uani 0.5 1 d PD F 19
F15A F 0.614(2) 0.678(4) 0.1266(18) 0.281(16) Uani 0.5 1 d PD F 19
F16A F 0.525(3) 0.700(4) 0.2899(13) 0.169(7) Uani 0.5 1 d P F 19
F17A F 0.415(3) 0.625(4) 0.3022(14) 0.169(7) Uani 0.5 1 d P F 19
F18A F 0.399(3) 0.804(4) 0.2781(15) 0.169(7) Uani 0.5 1 d P F 19
O7B O 0.410(4) 0.567(5) 0.116(4) 0.098(12) Uani 0.5 1 d P F 20
C31B C 0.5526(19) 0.539(3) 0.1249(13) 0.108(6) Uani 0.5 1 d PD F 20
C32B C 0.476(3) 0.583(5) 0.1500(19) 0.108(6) Uani 0.5 1 d PD F 20
C33B C 0.493(3) 0.623(5) 0.198(2) 0.108(6) Uani 0.5 1 d P F 20
H33B H 0.5507 0.6262 0.2162 0.13 Uiso 0.5 1 calc PR F 20
C34A C 0.421(6) 0.659(8) 0.2215(15) 0.108(6) Uani 0.5 1 d PD F 20
C35B C 0.437(3) 0.728(5) 0.266(2) 0.108(6) Uani 0.5 1 d P F 20
F14B F 0.559(3) 0.580(4) 0.0826(16) 0.281(16) Uani 0.5 1 d PD F 20
F15B F 0.624(2) 0.548(5) 0.1539(15) 0.281(16) Uani 0.5 1 d PD F 20
F13B F 0.541(2) 0.441(3) 0.117(2) 0.281(16) Uani 0.5 1 d PD F 20
F16B F 0.501(3) 0.796(4) 0.2784(13) 0.169(7) Uani 0.5 1 d P F 20
F17B F 0.460(3) 0.654(4) 0.3098(13) 0.169(7) Uani 0.5 1 d PD F 20
F18B F 0.368(3) 0.752(5) 0.2903(14) 0.169(7) Uani 0.5 1 d P F 20



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7A 2.27(7) . ?
Dy1 O1 2.270(9) . ?
Dy1 O2 2.350(14) . ?
Dy1 O4 2.351(12) . ?
Dy1 O5 2.365(12) . ?
Dy1 O6 2.373(11) . ?
Dy1 O3 2.378(10) . ?
Dy1 O8 2.387(12) . ?
Dy1 O7B 2.51(6) . ?
O6 C34B 1.14(10) . ?
O6 C34A 1.25(9) . ?
C24 O3 1.23(2) . ?
C24 C23 1.43(3) . ?
C24 C25 1.47(3) . ?
C22 O2 1.23(2) . ?
C22 C23 1.41(3) . ?
C22 C21 1.46(3) . ?
C23 H23 0.93 . ?
F1 C21 1.35(3) . ?
F3 C21 1.26(3) . ?
C21 F2 1.25(3) . ?
C30 F10A 1.27(5) . ?
C30 F11B 1.30(5) . ?
C30 F12A 1.31(5) . ?
C30 F10B 1.32(5) . ?
C30 F12B 1.37(5) . ?
C30 C29 1.45(4) . ?
C30 F11A 1.55(6) . ?
I1 C4 2.094(13) . ?
N1 C1 1.302(17) . ?
N1 O1 1.336(13) . ?
N1 C15 1.486(17) . ?
C2 C7 1.382(19) . ?
C2 C3 1.397(19) . ?
C2 C1 1.465(18) . ?
O8 H8A 1.0461 . ?
O8 H8B 1.0342 . ?
C4 C5 1.381(19) . ?
C4 C3 1.386(19) . ?
C6 C7 1.362(18) . ?
C6 C5 1.403(18) . ?
C6 C8 1.453(19) . ?
C8 N4 1.272(19) . ?
C8 N3 1.426(19) . ?
C5 H5 0.93 . ?
O5 C27 1.24(2) . ?
N2 C1 1.370(18) . ?
N2 C18 1.47(2) . ?
O4 C29 1.24(2) . ?
C7 H7 0.93 . ?
C15 C17B 1.43(4) . ?
C15 C16A 1.51(5) . ?
C15 C18 1.52(2) . ?
C15 C16B 1.525(19) . ?
C15 C17A 1.60(5) . ?
C3 H3 0.93 . ?
O9 N3 1.264(17) . ?
C29 C28 1.38(2) . ?
N3 C10 1.47(2) . ?
C28 C27 1.40(3) . ?
C28 H28 0.93 . ?
C18 C20A 1.39(4) . ?
C18 C19B 1.50(5) . ?
C18 C19A 1.567(19) . ?
C18 C20B 1.60(5) . ?
N4 C9 1.49(2) . ?
C9 C13A 1.44(6) . ?
C9 C14B 1.45(6) . ?
C9 C10 1.51(3) . ?
C9 C14A 1.52(2) . ?
C9 C13B 1.52(2) . ?
C10 C11A 1.45(6) . ?
C10 C12B 1.47(5) . ?
C10 C12A 1.52(2) . ?
C10 C11B 1.65(6) . ?
C27 C26 1.53(3) . ?
C25 F4B 1.19(5) . ?
C25 F6A 1.22(5) . ?
C25 F4A 1.37(5) . ?
C25 F5A 1.42(7) . ?
C25 F6B 1.43(5) . ?
C25 F5B 1.56(7) . ?
C26 F7A 1.17(5) . ?
C26 F8A 1.26(5) . ?
C26 F9A 1.35(6) . ?
C26 F7B 1.41(5) . ?
C26 F9B 1.43(6) . ?
C26 F8B 1.43(5) . ?
C13A H13A 0.96 . ?
C13A H13B 0.96 . ?
C13A H13C 0.96 . ?
C14A H14A 0.96 . ?
C14A H14B 0.96 . ?
C14A H14C 0.96 . ?
C13B H13D 0.96 . ?
C13B H13E 0.96 . ?
C13B H13F 0.96 . ?
C14B H14D 0.96 . ?
C14B H14E 0.96 . ?
C14B H14F 0.96 . ?
C11A H11A 0.96 . ?
C11A H11B 0.96 . ?
C11A H11C 0.96 . ?
C12A H12A 0.96 . ?
C12A H12B 0.96 . ?
C12A H12C 0.96 . ?
C11B H11D 0.96 . ?
C11B H11E 0.96 . ?
C11B H11F 0.96 . ?
C12B H12D 0.96 . ?
C12B H12E 0.96 . ?
C12B H12F 0.96 . ?
C19A H19A 0.96 . ?
C19A H19B 0.96 . ?
C19A H19C 0.96 . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C19B H19D 0.96 . ?
C19B H19E 0.96 . ?
C19B H19F 0.96 . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C16A H16A 0.96 . ?
C16A H16B 0.96 . ?
C16A H16C 0.96 . ?
C17A H17A 0.96 . ?
C17A H17B 0.96 . ?
C17A H17C 0.96 . ?
C16B H16D 0.96 . ?
C16B H16E 0.96 . ?
C16B H16F 0.96 . ?
C17B H17D 0.96 . ?
C17B H17E 0.96 . ?
C17B H17F 0.96 . ?
F7A F9A 1.58(6) . ?
O7A C32A 1.26(9) . ?
C31A F14A 1.216(19) . ?
C31A F15A 1.224(19) . ?
C31A F13A 1.232(19) . ?
C31A C32A 1.529(19) . ?
C32A C33A 1.49(6) . ?
C33A C34B 1.38(11) . ?
C33A H33A 0.93 . ?
C34B C35A 1.63(7) . ?
C35A F16A 1.18(5) . ?
C35A F17A 1.23(7) . ?
C35A F18A 1.58(7) . ?
O7B C32B 1.25(10) . ?
C31B F15B 1.225(19) . ?
C31B F14B 1.232(19) . ?
C31B F13B 1.239(19) . ?
C31B C32B 1.531(19) . ?
C32B C33B 1.34(7) . ?
C33B C34A 1.42(9) . ?
C33B H33B 0.93 . ?
C34A C35B 1.43(9) . ?
C35B F16B 1.29(7) . ?
C35B F18B 1.35(7) . ?
C35B F17B 1.48(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A Dy1 O1 144(2) . . ?
O7A Dy1 O2 76.6(16) . . ?
O1 Dy1 O2 104.6(4) . . ?
O7A Dy1 O4 106(2) . . ?
O1 Dy1 O4 92.7(4) . . ?
O2 Dy1 O4 145.7(4) . . ?
O7A Dy1 O5 74.0(16) . . ?
O1 Dy1 O5 83.9(4) . . ?
O2 Dy1 O5 138.9(4) . . ?
O4 Dy1 O5 71.2(4) . . ?
O7A Dy1 O6 70(2) . . ?
O1 Dy1 O6 145.4(4) . . ?
O2 Dy1 O6 74.9(5) . . ?
O4 Dy1 O6 74.1(5) . . ?
O5 Dy1 O6 119.7(4) . . ?
O7A Dy1 O3 136.1(18) . . ?
O1 Dy1 O3 75.2(3) . . ?
O2 Dy1 O3 72.8(4) . . ?
O4 Dy1 O3 83.8(4) . . ?
O5 Dy1 O3 146.5(4) . . ?
O6 Dy1 O3 71.8(4) . . ?
O7A Dy1 O8 68(2) . . ?
O1 Dy1 O8 77.2(4) . . ?
O2 Dy1 O8 74.4(4) . . ?
O4 Dy1 O8 139.2(5) . . ?
O5 Dy1 O8 68.5(5) . . ?
O6 Dy1 O8 133.0(5) . . ?
O3 Dy1 O8 129.4(5) . . ?
O7A Dy1 O7B 11(4) . . ?
O1 Dy1 O7B 144.2(19) . . ?
O2 Dy1 O7B 87.2(17) . . ?
O4 Dy1 O7B 96(2) . . ?
O5 Dy1 O7B 66.3(16) . . ?
O6 Dy1 O7B 70(2) . . ?
O3 Dy1 O7B 140.3(18) . . ?
O8 Dy1 O7B 74(2) . . ?
C34B O6 Dy1 136(4) . . ?
C34A O6 Dy1 141(3) . . ?
O3 C24 C23 130.9(18) . . ?
O3 C24 C25 120(3) . . ?
C23 C24 C25 109(3) . . ?
O2 C22 C23 128(2) . . ?
O2 C22 C21 117(2) . . ?
C23 C22 C21 115(2) . . ?
C22 C23 C24 118.1(17) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
F2 C21 F3 106(3) . . ?
F2 C21 F1 101(3) . . ?
F3 C21 F1 103(4) . . ?
F2 C21 C22 118(3) . . ?
F3 C21 C22 116(2) . . ?
F1 C21 C22 110(2) . . ?
F10A C30 F11B 66(3) . . ?
F10A C30 F12A 109(4) . . ?
F11B C30 F12A 117(4) . . ?
F11B C30 F10B 107(3) . . ?
F12A C30 F10B 87(4) . . ?
F10A C30 F12B 125(4) . . ?
F11B C30 F12B 92(3) . . ?
F10B C30 F12B 120(4) . . ?
F10A C30 C29 122(3) . . ?
F11B C30 C29 113(4) . . ?
F12A C30 C29 119(3) . . ?
F10B C30 C29 110(3) . . ?
F12B C30 C29 113(3) . . ?
F10A C30 F11A 97(3) . . ?
F12A C30 F11A 104(3) . . ?
F10B C30 F11A 136(3) . . ?
F12B C30 F11A 70(3) . . ?
C29 C30 F11A 101(3) . . ?
C1 N1 O1 126.1(11) . . ?
C1 N1 C15 111.6(11) . . ?
O1 N1 C15 122.1(11) . . ?
N1 O1 Dy1 137.9(7) . . ?
C7 C2 C3 118.6(13) . . ?
C7 C2 C1 123.6(12) . . ?
C3 C2 C1 117.8(12) . . ?
Dy1 O8 H8A 118.1 . . ?
Dy1 O8 H8B 116.9 . . ?
H8A O8 H8B 100.2 . . ?
C5 C4 C3 121.0(13) . . ?
C5 C4 I1 119.3(10) . . ?
C3 C4 I1 119.7(11) . . ?
C7 C6 C5 118.8(12) . . ?
C7 C6 C8 119.4(12) . . ?
C5 C6 C8 121.8(12) . . ?
N4 C8 N3 112.4(14) . . ?
N4 C8 C6 125.3(14) . . ?
N3 C8 C6 122.3(13) . . ?
C4 C5 C6 119.5(12) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C27 O5 Dy1 129.3(11) . . ?
C1 N2 C18 107.9(13) . . ?
C22 O2 Dy1 132.9(13) . . ?
C29 O4 Dy1 134.8(12) . . ?
C6 C7 C2 122.6(13) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C17B C15 N1 116.7(19) . . ?
C17B C15 C16A 73(3) . . ?
N1 C15 C16A 112.7(19) . . ?
C17B C15 C18 128(2) . . ?
N1 C15 C18 101.7(12) . . ?
C16A C15 C18 123(2) . . ?
C17B C15 C16B 102(3) . . ?
N1 C15 C16B 100.1(17) . . ?
C18 C15 C16B 104(2) . . ?
N1 C15 C17A 103.5(16) . . ?
C16A C15 C17A 109(2) . . ?
C18 C15 C17A 105(2) . . ?
C16B C15 C17A 137(2) . . ?
N1 C1 N2 112.7(12) . . ?
N1 C1 C2 125.5(12) . . ?
N2 C1 C2 121.7(12) . . ?
C4 C3 C2 119.4(13) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O4 C29 C28 126.8(19) . . ?
O4 C29 C30 116(2) . . ?
C28 C29 C30 117(2) . . ?
O9 N3 C8 126.9(13) . . ?
O9 N3 C10 123.3(14) . . ?
C8 N3 C10 109.7(14) . . ?
C29 C28 C27 118.4(17) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C20A C18 N2 126(2) . . ?
C20A C18 C19B 54(3) . . ?
N2 C18 C19B 113(2) . . ?
C20A C18 C15 125(2) . . ?
N2 C18 C15 105.3(13) . . ?
C19B C18 C15 124(2) . . ?
C20A C18 C19A 100(3) . . ?
N2 C18 C19A 90(2) . . ?
C19B C18 C19A 46(2) . . ?
C15 C18 C19A 96(2) . . ?
C20A C18 C20B 54(3) . . ?
N2 C18 C20B 100(2) . . ?
C19B C18 C20B 107(3) . . ?
C15 C18 C20B 106(2) . . ?
C19A C18 C20B 153(2) . . ?
C8 N4 C9 109.3(16) . . ?
C13A C9 C14B 64(3) . . ?
C13A C9 N4 112(3) . . ?
C14B C9 N4 113(3) . . ?
C13A C9 C10 132(3) . . ?
C14B C9 C10 123(3) . . ?
N4 C9 C10 107.0(17) . . ?
C13A C9 C14A 97(4) . . ?
N4 C9 C14A 97(3) . . ?
C10 C9 C14A 106(3) . . ?
C13A C9 C13B 45(3) . . ?
C14B C9 C13B 109(3) . . ?
N4 C9 C13B 98(3) . . ?
C10 C9 C13B 103(3) . . ?
C14A C9 C13B 142(3) . . ?
C24 O3 Dy1 129.7(13) . . ?
C11A C10 C12B 62(3) . . ?
C11A C10 N3 114(3) . . ?
C12B C10 N3 121(3) . . ?
C11A C10 C9 128(3) . . ?
C12B C10 C9 127(3) . . ?
N3 C10 C9 101.6(15) . . ?
C11A C10 C12A 106(3) . . ?
N3 C10 C12A 99(2) . . ?
C9 C10 C12A 104(3) . . ?
C12B C10 C11B 100(3) . . ?
N3 C10 C11B 101(2) . . ?
C9 C10 C11B 100(3) . . ?
C12A C10 C11B 144(3) . . ?
O5 C27 C28 131.0(16) . . ?
O5 C27 C26 113(2) . . ?
C28 C27 C26 116(2) . . ?
F4B C25 F6A 84(3) . . ?
F6A C25 F4A 113(3) . . ?
F4B C25 F5A 99(4) . . ?
F6A C25 F5A 90(4) . . ?
F4A C25 F5A 92(4) . . ?
F4B C25 F6B 113(3) . . ?
F4A C25 F6B 137(3) . . ?
F5A C25 F6B 68(3) . . ?
F4B C25 C24 135(4) . . ?
F6A C25 C24 126(3) . . ?
F4A C25 C24 114(3) . . ?
F5A C25 C24 113(3) . . ?
F6B C25 C24 109(3) . . ?
F4B C25 F5B 90(4) . . ?
F6A C25 F5B 115(4) . . ?
F4A C25 F5B 72(3) . . ?
F6B C25 F5B 95(4) . . ?
C24 C25 F5B 103(3) . . ?
F7A C26 F8A 95(4) . . ?
F7A C26 F9A 77(3) . . ?
F8A C26 F9A 110(4) . . ?
F8A C26 F7B 82(3) . . ?
F9A C26 F7B 114(3) . . ?
F7A C26 F9B 102(3) . . ?
F8A C26 F9B 109(4) . . ?
F7B C26 F9B 139(3) . . ?
F7A C26 F8B 124(4) . . ?
F9A C26 F8B 100(3) . . ?
F7B C26 F8B 115(4) . . ?
F9B C26 F8B 86(3) . . ?
F7A C26 C27 125(3) . . ?
F8A C26 C27 121(3) . . ?
F9A C26 C27 119(3) . . ?
F7B C26 C27 104(3) . . ?
F9B C26 C27 104(3) . . ?
F8B C26 C27 106(2) . . ?
C9 C13A H13A 109.5 . . ?
C9 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C9 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C9 C14A H14A 109.5 . . ?
C9 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C9 C13B H13D 109.5 . . ?
C9 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C9 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9 C14B H14D 109.5 . . ?
C9 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C9 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26 F7A F9A 56(3) . . ?
C26 F9A F7A 46(2) . . ?
C32A O7A Dy1 145(6) . . ?
F14A C31A F15A 108(2) . . ?
F14A C31A F13A 108(2) . . ?
F15A C31A F13A 108(2) . . ?
F14A C31A C32A 105(3) . . ?
F15A C31A C32A 111(4) . . ?
F13A C31A C32A 115(4) . . ?
O7A C32A C33A 116(5) . . ?
O7A C32A C31A 123(6) . . ?
C33A C32A C31A 119(4) . . ?
C34B C33A C32A 122(5) . . ?
C34B C33A H33A 119.1 . . ?
C32A C33A H33A 119.1 . . ?
O6 C34B C33A 130(6) . . ?
O6 C34B C35A 118(7) . . ?
C33A C34B C35A 112(6) . . ?
F16A C35A F17A 111(5) . . ?
F16A C35A F18A 112(5) . . ?
F17A C35A F18A 110(4) . . ?
F16A C35A C34B 117(5) . . ?
F17A C35A C34B 109(6) . . ?
F18A C35A C34B 96(5) . . ?
C32B O7B Dy1 128(5) . . ?
F15B C31B F14B 109(2) . . ?
F15B C31B F13B 106(2) . . ?
F14B C31B F13B 106(2) . . ?
F15B C31B C32B 111(3) . . ?
F14B C31B C32B 114(3) . . ?
F13B C31B C32B 109(4) . . ?
O7B C32B C33B 137(4) . . ?
O7B C32B C31B 103(5) . . ?
C33B C32B C31B 119(4) . . ?
C32B C33B C34A 118(4) . . ?
C32B C33B H33B 121 . . ?
C34A C33B H33B 121 . . ?
O6 C34A C33B 125(4) . . ?
O6 C34A C35B 114(7) . . ?
C33B C34A C35B 119(7) . . ?
F16B C35B F18B 110(6) . . ?
F16B C35B C34A 129(7) . . ?
F18B C35B C34A 118(7) . . ?
F16B C35B F17B 97(4) . . ?
F18B C35B F17B 83(4) . . ?
C34A C35B F17B 104(6) . . ?

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
O7A Dy1 O6 C34B 10(8) . . . . ?
O1 Dy1 O6 C34B -165(7) . . . . ?
O2 Dy1 O6 C34B -71(7) . . . . ?
O4 Dy1 O6 C34B 124(7) . . . . ?
O5 Dy1 O6 C34B 67(7) . . . . ?
O3 Dy1 O6 C34B -147(8) . . . . ?
O8 Dy1 O6 C34B -20(8) . . . . ?
O7B Dy1 O6 C34B 22(8) . . . . ?
O7A Dy1 O6 C34A -3(8) . . . . ?
O1 Dy1 O6 C34A -178(8) . . . . ?
O2 Dy1 O6 C34A -84(8) . . . . ?
O4 Dy1 O6 C34A 111(8) . . . . ?
O5 Dy1 O6 C34A 54(8) . . . . ?
O3 Dy1 O6 C34A -160(8) . . . . ?
O8 Dy1 O6 C34A -33(8) . . . . ?
O7B Dy1 O6 C34A 9(8) . . . . ?
O2 C22 C23 C24 1(3) . . . . ?
C21 C22 C23 C24 -177(2) . . . . ?
O3 C24 C23 C22 0(3) . . . . ?
C25 C24 C23 C22 -177(2) . . . . ?
O2 C22 C21 F2 167(3) . . . . ?
C23 C22 C21 F2 -14(4) . . . . ?
O2 C22 C21 F3 -65(4) . . . . ?
C23 C22 C21 F3 114(3) . . . . ?
O2 C22 C21 F1 51(3) . . . . ?
C23 C22 C21 F1 -130(3) . . . . ?
C1 N1 O1 Dy1 74.0(17) . . . . ?
C15 N1 O1 Dy1 -99.9(14) . . . . ?
O7A Dy1 O1 N1 -162(3) . . . . ?
O2 Dy1 O1 N1 -74.5(12) . . . . ?
O4 Dy1 O1 N1 75.6(11) . . . . ?
O5 Dy1 O1 N1 146.4(12) . . . . ?
O6 Dy1 O1 N1 10.0(15) . . . . ?
O3 Dy1 O1 N1 -7.2(11) . . . . ?
O8 Dy1 O1 N1 -144.4(12) . . . . ?
O7B Dy1 O1 N1 180(3) . . . . ?
C7 C6 C8 N4 -29(2) . . . . ?
C5 C6 C8 N4 149.4(17) . . . . ?
C7 C6 C8 N3 153.4(14) . . . . ?
C5 C6 C8 N3 -29(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
I1 C4 C5 C6 177.7(10) . . . . ?
C7 C6 C5 C4 3(2) . . . . ?
C8 C6 C5 C4 -175.5(13) . . . . ?
O7A Dy1 O5 C27 85(3) . . . . ?
O1 Dy1 O5 C27 -123.4(16) . . . . ?
O2 Dy1 O5 C27 131.3(15) . . . . ?
O4 Dy1 O5 C27 -28.4(15) . . . . ?
O6 Dy1 O5 C27 29.8(17) . . . . ?
O3 Dy1 O5 C27 -72.2(17) . . . . ?
O8 Dy1 O5 C27 158.0(17) . . . . ?
O7B Dy1 O5 C27 77(3) . . . . ?
C23 C22 O2 Dy1 -23(3) . . . . ?
C21 C22 O2 Dy1 155.0(18) . . . . ?
O7A Dy1 O2 C22 -120(3) . . . . ?
O1 Dy1 O2 C22 96.7(17) . . . . ?
O4 Dy1 O2 C22 -21(2) . . . . ?
O5 Dy1 O2 C22 -165.7(16) . . . . ?
O6 Dy1 O2 C22 -47.5(17) . . . . ?
O3 Dy1 O2 C22 27.7(17) . . . . ?
O8 Dy1 O2 C22 168.6(18) . . . . ?
O7B Dy1 O2 C22 -118(3) . . . . ?
O7A Dy1 O4 C29 -39(3) . . . . ?
O1 Dy1 O4 C29 110.1(18) . . . . ?
O2 Dy1 O4 C29 -128.7(17) . . . . ?
O5 Dy1 O4 C29 27.4(17) . . . . ?
O6 Dy1 O4 C29 -102.4(18) . . . . ?
O3 Dy1 O4 C29 -175.2(18) . . . . ?
O8 Dy1 O4 C29 37(2) . . . . ?
O7B Dy1 O4 C29 -35(3) . . . . ?
C5 C6 C7 C2 -3(2) . . . . ?
C8 C6 C7 C2 175.0(13) . . . . ?
C3 C2 C7 C6 3(2) . . . . ?
C1 C2 C7 C6 -178.7(13) . . . . ?
C1 N1 C15 C17B -138(3) . . . . ?
O1 N1 C15 C17B 37(3) . . . . ?
C1 N1 C15 C16A 140(2) . . . . ?
O1 N1 C15 C16A -45(3) . . . . ?
C1 N1 C15 C18 5.9(18) . . . . ?
O1 N1 C15 C18 -179.4(13) . . . . ?
C1 N1 C15 C16B 113(2) . . . . ?
O1 N1 C15 C16B -72(2) . . . . ?
C1 N1 C15 C17A -103(2) . . . . ?
O1 N1 C15 C17A 72(2) . . . . ?
O1 N1 C1 N2 -175.1(13) . . . . ?
C15 N1 C1 N2 -0.7(18) . . . . ?
O1 N1 C1 C2 5(2) . . . . ?
C15 N1 C1 C2 179.7(14) . . . . ?
C18 N2 C1 N1 -5(2) . . . . ?
C18 N2 C1 C2 174.4(15) . . . . ?
C7 C2 C1 N1 33(2) . . . . ?
C3 C2 C1 N1 -148.4(14) . . . . ?
C7 C2 C1 N2 -146.4(15) . . . . ?
C3 C2 C1 N2 32(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
I1 C4 C3 C2 -177.9(10) . . . . ?
C7 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C4 179.4(13) . . . . ?
Dy1 O4 C29 C28 -17(3) . . . . ?
Dy1 O4 C29 C30 168(2) . . . . ?
F10A C30 C29 O4 16(6) . . . . ?
F11B C30 C29 O4 -60(4) . . . . ?
F12A C30 C29 O4 158(3) . . . . ?
F10B C30 C29 O4 60(4) . . . . ?
F12B C30 C29 O4 -163(3) . . . . ?
F11A C30 C29 O4 -89(3) . . . . ?
F10A C30 C29 C28 -159(4) . . . . ?
F11B C30 C29 C28 125(3) . . . . ?
F12A C30 C29 C28 -18(5) . . . . ?
F10B C30 C29 C28 -115(3) . . . . ?
F12B C30 C29 C28 22(5) . . . . ?
F11A C30 C29 C28 95(3) . . . . ?
N4 C8 N3 O9 178.8(17) . . . . ?
C6 C8 N3 O9 -3(3) . . . . ?
N4 C8 N3 C10 3(2) . . . . ?
C6 C8 N3 C10 -179.2(17) . . . . ?
O4 C29 C28 C27 -7(3) . . . . ?
C30 C29 C28 C27 168(3) . . . . ?
C1 N2 C18 C20A -153(3) . . . . ?
C1 N2 C18 C19B 146(2) . . . . ?
C1 N2 C18 C15 9(2) . . . . ?
C1 N2 C18 C19A 105(2) . . . . ?
C1 N2 C18 C20B -101(2) . . . . ?
C17B C15 C18 C20A -69(5) . . . . ?
N1 C15 C18 C20A 153(3) . . . . ?
C16A C15 C18 C20A 26(4) . . . . ?
C16B C15 C18 C20A 49(4) . . . . ?
C17A C15 C18 C20A -99(4) . . . . ?
C17B C15 C18 N2 130(3) . . . . ?
N1 C15 C18 N2 -8.4(19) . . . . ?
C16A C15 C18 N2 -136(2) . . . . ?
C16B C15 C18 N2 -112(2) . . . . ?
C17A C15 C18 N2 99(2) . . . . ?
C17B C15 C18 C19B -2(4) . . . . ?
N1 C15 C18 C19B -140(3) . . . . ?
C16A C15 C18 C19B 93(4) . . . . ?
C16B C15 C18 C19B 116(3) . . . . ?
C17A C15 C18 C19B -32(3) . . . . ?
C17B C15 C18 C19A 38(3) . . . . ?
N1 C15 C18 C19A -100(2) . . . . ?
C16A C15 C18 C19A 133(3) . . . . ?
C16B C15 C18 C19A 156(2) . . . . ?
C17A C15 C18 C19A 8(2) . . . . ?
C17B C15 C18 C20B -126(3) . . . . ?
N1 C15 C18 C20B 96(2) . . . . ?
C16A C15 C18 C20B -31(3) . . . . ?
C16B C15 C18 C20B -7(3) . . . . ?
C17A C15 C18 C20B -156(2) . . . . ?
N3 C8 N4 C9 -2(2) . . . . ?
C6 C8 N4 C9 -179.9(18) . . . . ?
C8 N4 C9 C13A -151(4) . . . . ?
C8 N4 C9 C14B 139(4) . . . . ?
C8 N4 C9 C10 0(3) . . . . ?
C8 N4 C9 C14A 109(3) . . . . ?
C8 N4 C9 C13B -106(3) . . . . ?
C23 C24 O3 Dy1 20(3) . . . . ?
C25 C24 O3 Dy1 -163.7(18) . . . . ?
O7A Dy1 O3 C24 23(4) . . . . ?
O1 Dy1 O3 C24 -136.0(16) . . . . ?
O2 Dy1 O3 C24 -25.2(15) . . . . ?
O4 Dy1 O3 C24 129.5(15) . . . . ?
O5 Dy1 O3 C24 170.7(14) . . . . ?
O6 Dy1 O3 C24 54.2(15) . . . . ?
O8 Dy1 O3 C24 -77.0(16) . . . . ?
O7B Dy1 O3 C24 38(4) . . . . ?
O9 N3 C10 C11A -37(4) . . . . ?
C8 N3 C10 C11A 139(3) . . . . ?
O9 N3 C10 C12B 33(4) . . . . ?
C8 N3 C10 C12B -150(4) . . . . ?
O9 N3 C10 C9 -178.5(19) . . . . ?
C8 N3 C10 C9 -2(2) . . . . ?
O9 N3 C10 C12A 75(3) . . . . ?
C8 N3 C10 C12A -109(3) . . . . ?
O9 N3 C10 C11B -75(3) . . . . ?
C8 N3 C10 C11B 101(3) . . . . ?
C13A C9 C10 C11A 12(6) . . . . ?
C14B C9 C10 C11A 95(5) . . . . ?
N4 C9 C10 C11A -132(3) . . . . ?
C14A C9 C10 C11A 126(4) . . . . ?
C13B C9 C10 C11A -29(4) . . . . ?
C13A C9 C10 C12B -70(6) . . . . ?
C14B C9 C10 C12B 13(6) . . . . ?
N4 C9 C10 C12B 147(4) . . . . ?
C14A C9 C10 C12B 44(5) . . . . ?
C13B C9 C10 C12B -110(4) . . . . ?
C13A C9 C10 N3 145(4) . . . . ?
C14B C9 C10 N3 -132(4) . . . . ?
N4 C9 C10 N3 1(3) . . . . ?
C14A C9 C10 N3 -101(3) . . . . ?
C13B C9 C10 N3 104(2) . . . . ?
C13A C9 C10 C12A -112(5) . . . . ?
C14B C9 C10 C12A -29(5) . . . . ?
N4 C9 C10 C12A 104(3) . . . . ?
C14A C9 C10 C12A 2(3) . . . . ?
C13B C9 C10 C12A -153(3) . . . . ?
C13A C9 C10 C11B 41(5) . . . . ?
C14B C9 C10 C11B 124(4) . . . . ?
N4 C9 C10 C11B -102(2) . . . . ?
C14A C9 C10 C11B 155(3) . . . . ?
C13B C9 C10 C11B 1(3) . . . . ?
Dy1 O5 C27 C28 23(3) . . . . ?
Dy1 O5 C27 C26 -157.4(17) . . . . ?
C29 C28 C27 O5 4(3) . . . . ?
C29 C28 C27 C26 -176(2) . . . . ?
O3 C24 C25 F4B 148(6) . . . . ?
C23 C24 C25 F4B -35(7) . . . . ?
O3 C24 C25 F6A -89(6) . . . . ?
C23 C24 C25 F6A 88(6) . . . . ?
O3 C24 C25 F4A 122(4) . . . . ?
C23 C24 C25 F4A -62(5) . . . . ?
O3 C24 C25 F5A 18(4) . . . . ?
C23 C24 C25 F5A -165(3) . . . . ?
O3 C24 C25 F6B -55(4) . . . . ?
C23 C24 C25 F6B 122(4) . . . . ?
O3 C24 C25 F5B 45(3) . . . . ?
C23 C24 C25 F5B -138(3) . . . . ?
O5 C27 C26 F7A -110(5) . . . . ?
C28 C27 C26 F7A 70(5) . . . . ?
O5 C27 C26 F8A 13(5) . . . . ?
C28 C27 C26 F8A -167(4) . . . . ?
O5 C27 C26 F9A 156(3) . . . . ?
C28 C27 C26 F9A -24(4) . . . . ?
O5 C27 C26 F7B -76(3) . . . . ?
C28 C27 C26 F7B 104(3) . . . . ?
O5 C27 C26 F9B 135(3) . . . . ?
C28 C27 C26 F9B -45(3) . . . . ?
O5 C27 C26 F8B 45(4) . . . . ?
C28 C27 C26 F8B -135(3) . . . . ?
F8A C26 F7A F9A 110(4) . . . . ?
F7B C26 F7A F9A 180(5) . . . . ?
F9B C26 F7A F9A -1(4) . . . . ?
F8B C26 F7A F9A 93(5) . . . . ?
C27 C26 F7A F9A -117(5) . . . . ?
F8A C26 F9A F7A -91(4) . . . . ?
F7B C26 F9A F7A 0(3) . . . . ?
F9B C26 F9A F7A 179(8) . . . . ?
F8B C26 F9A F7A -123(4) . . . . ?
C27 C26 F9A F7A 123(4) . . . . ?
O1 Dy1 O7A C32A 169(7) . . . . ?
O2 Dy1 O7A C32A 73(9) . . . . ?
O4 Dy1 O7A C32A -72(9) . . . . ?
O5 Dy1 O7A C32A -136(10) . . . . ?
O6 Dy1 O7A C32A -6(9) . . . . ?
O3 Dy1 O7A C32A 26(11) . . . . ?
O8 Dy1 O7A C32A 151(10) . . . . ?
O7B Dy1 O7A C32A -95(3) . . . . ?
Dy1 O7A C32A C33A -3(12) . . . . ?
Dy1 O7A C32A C31A -170(6) . . . . ?
F14A C31A C32A O7A 35(7) . . . . ?
F15A C31A C32A O7A 152(6) . . . . ?
F13A C31A C32A O7A -84(6) . . . . ?
F14A C31A C32A C33A -131(5) . . . . ?
F15A C31A C32A C33A -14(6) . . . . ?
F13A C31A C32A C33A 109(5) . . . . ?
O7A C32A C33A C34B 12(9) . . . . ?
C31A C32A C33A C34B -180(5) . . . . ?
C34A O6 C34B C33A 118(4) . . . . ?
Dy1 O6 C34B C33A -6(15) . . . . ?
C34A O6 C34B C35A -55(3) . . . . ?
Dy1 O6 C34B C35A -179(3) . . . . ?
C32A C33A C34B O6 -9(14) . . . . ?
C32A C33A C34B C35A 165(6) . . . . ?
O6 C34B C35A F16A 172(7) . . . . ?
C33A C34B C35A F16A -2(11) . . . . ?
O6 C34B C35A F17A 45(10) . . . . ?
C33A C34B C35A F17A -130(7) . . . . ?
O6 C34B C35A F18A -69(9) . . . . ?
C33A C34B C35A F18A 116(7) . . . . ?
O7A Dy1 O7B C32B 9E1(2) . . . . ?
O1 Dy1 O7B C32B -178(5) . . . . ?
O2 Dy1 O7B C32B 71(7) . . . . ?
O4 Dy1 O7B C32B -75(7) . . . . ?
O5 Dy1 O7B C32B -141(8) . . . . ?
O6 Dy1 O7B C32B -4(7) . . . . ?
O3 Dy1 O7B C32B 13(9) . . . . ?
O8 Dy1 O7B C32B 146(8) . . . . ?
Dy1 O7B C32B C33B 2(13) . . . . ?
Dy1 O7B C32B C31B 179(5) . . . . ?
F15B C31B C32B O7B -180(5) . . . . ?
F14B C31B C32B O7B 57(6) . . . . ?
F13B C31B C32B O7B -62(6) . . . . ?
F15B C31B C32B C33B -2(6) . . . . ?
F14B C31B C32B C33B -126(5) . . . . ?
F13B C31B C32B C33B 116(6) . . . . ?
O7B C32B C33B C34A 0(12) . . . . ?
C31B C32B C33B C34A -177(6) . . . . ?
C34B O6 C34A C33B -76(4) . . . . ?
Dy1 O6 C34A C33B -10(14) . . . . ?
C34B O6 C34A C35B 9E1(4) . . . . ?
Dy1 O6 C34A C35B 156(3) . . . . ?
C32B C33B C34A O6 4(12) . . . . ?
C32B C33B C34A C35B -162(7) . . . . ?
O6 C34A C35B F16B -140(7) . . . . ?
C33B C34A C35B F16B 28(11) . . . . ?
O6 C34A C35B F18B 20(11) . . . . ?
C33B C34A C35B F18B -173(6) . . . . ?
O6 C34A C35B F17B 109(7) . . . . ?
C33B C34A C35B F17B -84(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B N4 1.03 1.73 2.70(2) 153.9 .

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# END of CIF

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane/chloroform'
_exptl_crystal_preparation       'Magnetic properties'
