# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1401352'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 Eu4 F6 N12 O16'
_chemical_formula_weight         2629.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.339(3)
_cell_length_b                   26.055(5)
_cell_length_c                   31.083(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11613(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    18184
_cell_measurement_theta_min      1.5631
_cell_measurement_theta_max      27.8664

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             5216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.206
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7772
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81893
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.310
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10222
_reflns_number_gt                7469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+31.3986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10222
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 1.11854(3) 0.03378(2) 1.01018(2) 0.02499(14) Uani 1 1 d . . . . .
Eu2 Eu 0.94801(3) 0.06672(2) 0.91548(2) 0.02611(14) Uani 1 1 d . . . . .
F1 F 1.0669(4) 0.5132(2) 1.1377(2) 0.0523(16) Uani 1 1 d . . . . .
F2 F 0.7911(5) 0.4483(2) 1.17552(19) 0.0558(17) Uani 1 1 d . . . . .
O1 O 1.0584(4) 0.1038(2) 0.96695(18) 0.0272(13) Uani 1 1 d . . . . .
O2 O 0.8632(4) 0.0599(2) 0.98102(18) 0.0277(13) Uani 1 1 d . . . . .
O3 O 0.8484(4) -0.0089(2) 0.91642(17) 0.0278(13) Uani 1 1 d . . . . .
O4 O 1.2488(4) 0.0872(2) 1.02054(19) 0.0359(15) Uani 1 1 d . . . . .
O5 O 1.2306(4) 0.0121(2) 0.95833(19) 0.0358(15) Uani 1 1 d . . . . .
O6 O 1.0282(4) 0.0155(2) 0.86513(19) 0.0358(15) Uani 1 1 d . . . . .
O7 O 1.0109(4) 0.1229(2) 0.86492(19) 0.0362(15) Uani 1 1 d . . . . .
O8 O 0.9787(4) -0.0018(2) 1.04390(17) 0.0240(12) Uani 1 1 d . . . . .
H8 H 0.9462 0.0239 1.0625 0.029 Uiso 1 1 calc R U . . .
N1 N 1.0474(5) 0.1070(3) 1.0537(2) 0.0268(16) Uani 1 1 d . . . . .
N2 N 1.0456(5) 0.2925(3) 1.0534(2) 0.0328(18) Uani 1 1 d . . . . .
N3 N 0.8575(5) 0.1477(3) 0.9342(2) 0.0300(17) Uani 1 1 d . . . . .
N4 N 0.7785(5) 0.2460(3) 1.0613(2) 0.0332(18) Uani 1 1 d . . . . .
N5 N 0.8298(5) 0.0590(3) 0.8527(2) 0.0344(18) Uani 1 1 d . . . . .
N6 N 0.6849(7) -0.0718(4) 0.7623(3) 0.062(3) Uani 1 1 d D . . . .
C1 C 1.0304(6) 0.1086(3) 1.0958(3) 0.031(2) Uani 1 1 d . . . . .
H1A H 1.0251 0.0771 1.1109 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0200(7) 0.1547(4) 1.1189(3) 0.042(2) Uani 1 1 d . . . . .
H2A H 1.0076 0.1540 1.1489 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0279(7) 0.2006(3) 1.0975(3) 0.037(2) Uani 1 1 d . . . . .
H3A H 1.0243 0.2320 1.1130 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0413(6) 0.2012(3) 1.0531(3) 0.031(2) Uani 1 1 d . . . . .
C5 C 1.0491(6) 0.2471(3) 1.0290(3) 0.031(2) Uani 1 1 d . . . . .
C6 C 1.0570(6) 0.2434(3) 0.9846(3) 0.036(2) Uani 1 1 d . . . . .
H6A H 1.0605 0.2739 0.9679 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0599(6) 0.1960(3) 0.9638(3) 0.028(2) Uani 1 1 d . . . . .
H7A H 1.0634 0.1953 0.9333 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0578(6) 0.1497(3) 0.9859(3) 0.0256(19) Uani 1 1 d . . . . .
C9 C 1.0487(6) 0.1530(3) 1.0319(3) 0.0271(19) Uani 1 1 d . . . . .
C10 C 1.0832(7) 0.3339(4) 1.0405(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 1.1143 0.3344 1.0135 0.047 Uiso 1 1 calc R U . . .
C11 C 1.0796(6) 0.3806(3) 1.0662(3) 0.036(2) Uani 1 1 d . . . . .
C12 C 1.0274(8) 0.3833(4) 1.1034(3) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.9928 0.3541 1.1124 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0242(8) 0.4275(4) 1.1281(4) 0.052(3) Uani 1 1 d . . . . .
H13A H 0.9893 0.4289 1.1540 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0727(7) 0.4688(4) 1.1139(4) 0.045(3) Uani 1 1 d . . . . .
C15 C 1.1237(6) 0.4689(4) 1.0777(3) 0.040(2) Uani 1 1 d . . . . .
H15A H 1.1571 0.4988 1.0695 0.048 Uiso 1 1 calc R U . . .
C16 C 1.1273(6) 0.4251(3) 1.0526(3) 0.034(2) Uani 1 1 d . . . . .
H16A H 1.1615 0.4250 1.0264 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8504(7) 0.1906(4) 0.9117(3) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.8688 0.1896 0.8824 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8180(7) 0.2368(4) 0.9279(3) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.8091 0.2655 0.9095 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7988(7) 0.2403(4) 0.9711(3) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.7800 0.2721 0.9833 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8074(6) 0.1963(3) 0.9972(3) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.7917(6) 0.1970(3) 1.0432(3) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.7949(6) 0.1512(3) 1.0654(3) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.7823 0.1511 1.0954 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8164(6) 0.1048(3) 1.0448(3) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.8155 0.0739 1.0610 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8389(6) 0.1028(3) 1.0013(3) 0.0266(19) Uani 1 1 d . . . . .
C25 C 0.8332(6) 0.1496(3) 0.9775(3) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.8034(7) 0.2543(4) 1.1003(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.8274 0.2267 1.1169 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7958(6) 0.3056(4) 1.1200(3) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.7547(7) 0.3468(3) 1.0991(3) 0.036(2) Uani 1 1 d . . . . .
H28A H 0.7289 0.3419 1.0713 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7502(7) 0.3945(4) 1.1176(3) 0.041(2) Uani 1 1 d . . . . .
H29A H 0.7206 0.4224 1.1034 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7900(7) 0.4004(4) 1.1573(3) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.8310(7) 0.3611(4) 1.1803(3) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.8568 0.3668 1.2080 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8331(7) 0.3119(4) 1.1609(3) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.8597 0.2835 1.1757 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8159(7) 0.0916(4) 0.8221(3) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.8388 0.1254 0.8262 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7696(8) 0.0811(4) 0.7834(3) 0.050(3) Uani 1 1 d . . . . .
H34A H 0.7576 0.1075 0.7631 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7423(7) 0.0316(5) 0.7757(3) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.7150 0.0227 0.7488 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7545(7) -0.0061(4) 0.8074(3) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.7261(7) -0.0581(4) 0.8025(3) 0.044(3) Uani 1 1 d . . . . .
C38 C 0.7334(7) -0.0915(4) 0.8371(3) 0.050(3) Uani 1 1 d . . . . .
H38A H 0.7110 -0.1257 0.8345 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7739(6) -0.0751(4) 0.8760(3) 0.036(2) Uani 1 1 d . . . . .
H39A H 0.7789 -0.0985 0.8993 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8065(6) -0.0256(3) 0.8805(3) 0.033(2) Uani 1 1 d . . . . .
C41 C 0.7960(6) 0.0089(3) 0.8454(3) 0.032(2) Uani 1 1 d . . . . .
F3 F 0.470(3) -0.1927(18) 0.6152(15) 0.17(2) Uani 0.371(10) 1 d . U P A 1
C42 C 0.6355(19) -0.1122(8) 0.7615(8) 0.053(8) Uani 0.371(10) 1 d D U P A 1
H42A H 0.6216 -0.1279 0.7889 0.064 Uiso 0.371(10) 1 d R U P A 1
C43 C 0.593(2) -0.1346(10) 0.7224(8) 0.041(7) Uani 0.371(10) 1 d D U P A 1
C44 C 0.525(2) -0.1759(12) 0.7269(10) 0.065(10) Uani 0.371(10) 1 d . U P A 1
H44A H 0.5000 -0.1895 0.7500 0.078 Uiso 0.74(2) 2 d R U P A 1
C45 C 0.481(2) -0.1928(13) 0.6907(11) 0.066(10) Uani 0.371(10) 1 d . U P A 1
H45A H 0.4304 -0.2173 0.6917 0.079 Uiso 0.371(10) 1 d R U P A 1
C46 C 0.509(3) -0.1734(14) 0.6516(12) 0.062(9) Uani 0.371(10) 1 d . U P A 1
C47 C 0.579(3) -0.134(2) 0.6457(19) 0.085(17) Uani 0.371(10) 1 d . U P A 1
H47A H 0.5885 -0.1173 0.6183 0.103 Uiso 0.371(10) 1 d R U P A 1
C48 C 0.626(3) -0.1173(17) 0.6843(16) 0.068(13) Uani 0.371(10) 1 d . U P A 1
H48A H 0.6799 -0.0957 0.6816 0.082 Uiso 0.371(10) 1 d R U P A 1
F3' F 0.5114(11) -0.1900(5) 0.6022(4) 0.060(4) Uani 0.629(10) 1 d . U P A 2
C42' C 0.6986(12) -0.1149(5) 0.7459(5) 0.052(5) Uani 0.629(10) 1 d D U P A 2
H42B H 0.7410 -0.1380 0.7601 0.062 Uiso 0.629(10) 1 d R U P A 2
C43' C 0.6545(13) -0.1334(6) 0.7060(5) 0.042(4) Uani 0.629(10) 1 d D U P A 2
C44' C 0.6639(12) -0.1824(6) 0.6935(5) 0.049(5) Uani 0.629(10) 1 d . U P A 2
H44B H 0.7037 -0.2045 0.7102 0.058 Uiso 0.629(10) 1 d R U P A 2
C45' C 0.6193(12) -0.2022(7) 0.6576(5) 0.049(5) Uani 0.629(10) 1 d . U P A 2
H45B H 0.6265 -0.2373 0.6488 0.059 Uiso 0.629(10) 1 d R U P A 2
C46' C 0.5620(13) -0.1698(6) 0.6362(5) 0.039(4) Uani 0.629(10) 1 d . U P A 2
C47' C 0.5470(17) -0.1198(8) 0.6477(7) 0.053(6) Uani 0.629(10) 1 d . U P A 2
H47B H 0.5033 -0.0984 0.6324 0.064 Uiso 0.629(10) 1 d R U P A 2
C48' C 0.5905(15) -0.1015(8) 0.6832(6) 0.051(5) Uani 0.629(10) 1 d . U P A 2
H48B H 0.5864 -0.0661 0.6916 0.061 Uiso 0.629(10) 1 d R U P A 2
C49 C 1.3994(7) 0.1225(4) 1.0316(4) 0.060(3) Uani 1 1 d . . . . .
H49A H 1.3802 0.1269 1.0616 0.091 Uiso 1 1 calc R U . . .
H49B H 1.3962 0.1556 1.0167 0.091 Uiso 1 1 calc R U . . .
H49C H 1.4635 0.1095 1.0306 0.091 Uiso 1 1 calc R U . . .
C50 C 1.3355(6) 0.0849(4) 1.0099(3) 0.034(2) Uani 1 1 d . . . . .
C51 C 1.3707(7) 0.0497(4) 0.9812(3) 0.040(2) Uani 1 1 d . . . . .
H51A H 1.4366 0.0487 0.9779 0.048 Uiso 1 1 calc R U . . .
C52 C 1.3198(7) 0.0159(4) 0.9569(3) 0.040(2) Uani 1 1 d . . . . .
C53 C 1.3673(7) -0.0204(4) 0.9255(4) 0.058(3) Uani 1 1 d . . . . .
H53A H 1.3427 -0.0551 0.9295 0.087 Uiso 1 1 calc R U . . .
H53B H 1.4347 -0.0204 0.9308 0.087 Uiso 1 1 calc R U . . .
H53C H 1.3552 -0.0090 0.8960 0.087 Uiso 1 1 calc R U . . .
C54 C 1.0847(11) -0.0246(4) 0.8017(4) 0.081(5) Uani 1 1 d . . . . .
H54A H 1.0403 -0.0524 0.8072 0.121 Uiso 1 1 calc R U . . .
H54B H 1.1470 -0.0350 0.8112 0.121 Uiso 1 1 calc R U . . .
H54C H 1.0861 -0.0170 0.7708 0.121 Uiso 1 1 calc R U . . .
C55 C 1.0549(7) 0.0230(4) 0.8262(3) 0.044(3) Uani 1 1 d . . . . .
C56 C 1.0603(7) 0.0705(4) 0.8068(3) 0.041(2) Uani 1 1 d . . . . .
H56A H 1.0754 0.0712 0.7770 0.050 Uiso 1 1 calc R U . . .
C57 C 1.0454(6) 0.1179(4) 0.8270(3) 0.037(2) Uani 1 1 d . . . . .
C58 C 1.0667(8) 0.1672(4) 0.8033(4) 0.059(3) Uani 1 1 d . . . . .
H58A H 1.0127 0.1901 0.8049 0.088 Uiso 1 1 calc R U . . .
H58B H 1.0803 0.1594 0.7731 0.088 Uiso 1 1 calc R U . . .
H58C H 1.1209 0.1839 0.8165 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.338(5) 5_757 ?
Eu1 O5 2.345(6) . ?
Eu1 O4 2.353(6) . ?
Eu1 O3 2.419(5) 5_757 ?
Eu1 O1 2.424(6) . ?
Eu1 O8 2.445(5) . ?
Eu1 O2 2.471(5) 5_757 ?
Eu1 N1 2.551(7) . ?
Eu1 C8 3.233(8) . ?
Eu1 Eu2 3.6203(8) 5_757 ?
Eu1 Eu1 3.8801(10) 5_757 ?
Eu1 Eu2 3.9219(8) . ?
Eu2 O7 2.329(6) . ?
Eu2 O6 2.357(6) . ?
Eu2 O8 2.358(5) 5_757 ?
Eu2 O2 2.379(6) . ?
Eu2 O3 2.434(5) . ?
Eu2 O1 2.449(5) . ?
Eu2 N3 2.545(7) . ?
Eu2 N5 2.594(7) . ?
Eu2 C24 3.233(9) . ?
Eu2 Eu1 3.6202(8) 5_757 ?
F1 C14 1.378(10) . ?
F2 C30 1.371(10) . ?
O1 C8 1.335(9) . ?
O2 C24 1.329(10) . ?
O2 Eu1 2.471(5) 5_757 ?
O3 C40 1.340(10) . ?
O3 Eu1 2.419(5) 5_757 ?
O4 C50 1.287(11) . ?
O5 C52 1.283(11) . ?
O6 C55 1.283(11) . ?
O7 C57 1.285(10) . ?
O8 Eu1 2.338(5) 5_757 ?
O8 Eu2 2.358(5) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.331(10) . ?
N1 C9 1.377(10) . ?
N2 C10 1.271(11) . ?
N2 C5 1.405(10) . ?
N3 C17 1.322(11) . ?
N3 C25 1.391(11) . ?
N4 C26 1.280(11) . ?
N4 C21 1.408(11) . ?
N5 C33 1.288(12) . ?
N5 C41 1.411(11) . ?
N6 C42' 1.249(9) . ?
N6 C42 1.270(10) . ?
N6 C37 1.428(12) . ?
C1 C2 1.406(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.374(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.416(12) . ?
C4 C9 1.420(11) . ?
C5 C6 1.389(12) . ?
C6 C7 1.394(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.439(12) . ?
C10 C11 1.456(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(13) . ?
C11 C16 1.412(12) . ?
C12 C13 1.385(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.353(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.340(14) . ?
C15 C16 1.384(13) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(12) . ?
C19 H19A 0.9500 . ?
C20 C25 1.413(12) . ?
C20 C21 1.447(12) . ?
C21 C22 1.379(12) . ?
C22 C23 1.402(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.428(12) . ?
C26 C27 1.474(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(13) . ?
C27 C32 1.389(13) . ?
C28 C29 1.372(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(14) . ?
C31 C32 1.417(13) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.403(13) . ?
C33 H33A 0.9500 . ?
C34 C35 1.369(15) . ?
C34 H34A 0.9500 . ?
C35 C36 1.403(14) . ?
C35 H35A 0.9500 . ?
C36 C41 1.379(13) . ?
C36 C37 1.424(14) . ?
C37 C38 1.385(14) . ?
C38 C39 1.407(13) . ?
C38 H38A 0.9500 . ?
C39 C40 1.379(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.423(12) . ?
F3 C46 1.36(5) . ?
C42 C43 1.477(10) . ?
C42 H42A 0.9648 . ?
C43 C48 1.35(5) . ?
C43 C44 1.46(4) . ?
C44 C45 1.37(4) . ?
C44 C44 1.61(6) 3_656 ?
C44 H44A 0.8777 . ?
C45 C46 1.38(5) . ?
C45 H45A 0.9626 . ?
C46 C47 1.45(6) . ?
C47 C48 1.44(7) . ?
C47 H47A 0.9648 . ?
C48 H48A 0.9628 . ?
F3' C46' 1.39(2) . ?
C42' C43' 1.473(9) . ?
C42' H42B 0.9631 . ?
C43' C44' 1.34(2) . ?
C43' C48' 1.43(3) . ?
C44' C45' 1.38(2) . ?
C44' H44B 0.9635 . ?
C45' C46' 1.35(2) . ?
C45' H45B 0.9621 . ?
C46' C47' 1.37(3) . ?
C47' C48' 1.35(3) . ?
C47' H47B 0.9633 . ?
C48' H48B 0.9619 . ?
C49 C50 1.501(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.377(13) . ?
C51 C52 1.370(13) . ?
C51 H51A 0.9500 . ?
C52 C53 1.520(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.515(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.380(14) . ?
C56 C57 1.401(13) . ?
C56 H56A 0.9500 . ?
C57 C58 1.512(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Eu1 O5 80.1(2) 5_757 . ?
O8 Eu1 O4 141.5(2) 5_757 . ?
O5 Eu1 O4 72.1(2) . . ?
O8 Eu1 O3 134.42(19) 5_757 5_757 ?
O5 Eu1 O3 116.7(2) . 5_757 ?
O4 Eu1 O3 82.7(2) . 5_757 ?
O8 Eu1 O1 69.96(18) 5_757 . ?
O5 Eu1 O1 92.5(2) . . ?
O4 Eu1 O1 85.0(2) . . ?
O3 Eu1 O1 142.58(19) 5_757 . ?
O8 Eu1 O8 71.6(2) 5_757 . ?
O5 Eu1 O8 139.95(19) . . ?
O4 Eu1 O8 144.79(19) . . ?
O3 Eu1 O8 69.82(18) 5_757 . ?
O1 Eu1 O8 103.36(18) . . ?
O8 Eu1 O2 77.90(19) 5_757 5_757 ?
O5 Eu1 O2 76.5(2) . 5_757 ?
O4 Eu1 O2 119.1(2) . 5_757 ?
O3 Eu1 O2 67.06(19) 5_757 5_757 ?
O1 Eu1 O2 147.41(18) . 5_757 ?
O8 Eu1 O2 70.41(18) . 5_757 ?
O8 Eu1 N1 114.1(2) 5_757 . ?
O5 Eu1 N1 144.9(2) . . ?
O4 Eu1 N1 78.6(2) . . ?
O3 Eu1 N1 77.2(2) 5_757 . ?
O1 Eu1 N1 65.7(2) . . ?
O8 Eu1 N1 74.24(19) . . ?
O2 Eu1 N1 136.3(2) 5_757 . ?
O8 Eu1 C8 90.27(19) 5_757 . ?
O5 Eu1 C8 104.4(2) . . ?
O4 Eu1 C8 72.1(2) . . ?
O3 Eu1 C8 121.5(2) 5_757 . ?
O1 Eu1 C8 21.86(19) . . ?
O8 Eu1 C8 103.48(19) . . ?
O2 Eu1 C8 167.9(2) 5_757 . ?
N1 Eu1 C8 46.9(2) . . ?
O8 Eu1 Eu2 92.52(13) 5_757 5_757 ?
O5 Eu1 Eu2 116.43(15) . 5_757 ?
O4 Eu1 Eu2 123.39(15) . 5_757 ?
O3 Eu1 Eu2 41.93(13) 5_757 5_757 ?
O1 Eu1 Eu2 143.54(13) . 5_757 ?
O8 Eu1 Eu2 40.19(12) . 5_757 ?
O2 Eu1 Eu2 40.75(13) 5_757 5_757 ?
N1 Eu1 Eu2 95.59(15) . 5_757 ?
C8 Eu1 Eu2 138.90(15) . 5_757 ?
O8 Eu1 Eu1 36.71(13) 5_757 5_757 ?
O5 Eu1 Eu1 112.28(15) . 5_757 ?
O4 Eu1 Eu1 170.64(15) . 5_757 ?
O3 Eu1 Eu1 101.79(13) 5_757 5_757 ?
O1 Eu1 Eu1 86.51(13) . 5_757 ?
O8 Eu1 Eu1 34.87(12) . 5_757 ?
O2 Eu1 Eu1 70.27(14) 5_757 5_757 ?
N1 Eu1 Eu1 94.32(15) . 5_757 ?
C8 Eu1 Eu1 98.61(14) . 5_757 ?
Eu2 Eu1 Eu1 62.942(15) 5_757 5_757 ?
O8 Eu1 Eu2 33.52(13) 5_757 . ?
O5 Eu1 Eu2 87.95(16) . . ?
O4 Eu1 Eu2 117.92(15) . . ?
O3 Eu1 Eu2 152.74(14) 5_757 . ?
O1 Eu1 Eu2 36.62(13) . . ?
O8 Eu1 Eu2 83.88(12) . . ?
O2 Eu1 Eu2 111.43(13) 5_757 . ?
N1 Eu1 Eu2 89.12(15) . . ?
C8 Eu1 Eu2 56.81(14) . . ?
Eu2 Eu1 Eu2 118.231(16) 5_757 . ?
Eu1 Eu1 Eu2 55.288(15) 5_757 . ?
O7 Eu2 O6 73.7(2) . . ?
O7 Eu2 O8 129.8(2) . 5_757 ?
O6 Eu2 O8 74.4(2) . 5_757 ?
O7 Eu2 O2 145.3(2) . . ?
O6 Eu2 O2 140.9(2) . . ?
O8 Eu2 O2 73.49(19) 5_757 . ?
O7 Eu2 O3 138.08(19) . . ?
O6 Eu2 O3 80.6(2) . . ?
O8 Eu2 O3 70.99(19) 5_757 . ?
O2 Eu2 O3 68.26(19) . . ?
O7 Eu2 O1 86.7(2) . . ?
O6 Eu2 O1 110.0(2) . . ?
O8 Eu2 O1 69.22(18) 5_757 . ?
O2 Eu2 O1 78.47(19) . . ?
O3 Eu2 O1 133.69(19) . . ?
O7 Eu2 N3 80.3(2) . . ?
O6 Eu2 N3 150.5(2) . . ?
O8 Eu2 N3 134.4(2) 5_757 . ?
O2 Eu2 N3 66.7(2) . . ?
O3 Eu2 N3 111.7(2) . . ?
O1 Eu2 N3 81.5(2) . . ?
O7 Eu2 N5 78.1(2) . . ?
O6 Eu2 N5 77.0(2) . . ?
O8 Eu2 N5 129.7(2) 5_757 . ?
O2 Eu2 N5 107.8(2) . . ?
O3 Eu2 N5 64.1(2) . . ?
O1 Eu2 N5 160.9(2) . . ?
N3 Eu2 N5 84.4(2) . . ?
O7 Eu2 C24 124.2(2) . . ?
O6 Eu2 C24 161.6(2) . . ?
O8 Eu2 C24 89.0(2) 5_757 . ?
O2 Eu2 C24 21.17(19) . . ?
O3 Eu2 C24 86.64(19) . . ?
O1 Eu2 C24 70.06(19) . . ?
N3 Eu2 C24 47.4(2) . . ?
N5 Eu2 C24 109.1(2) . . ?
O7 Eu2 Eu1 170.83(16) . 5_757 ?
O6 Eu2 Eu1 98.22(15) . 5_757 ?
O8 Eu2 Eu1 42.00(13) 5_757 5_757 ?
O2 Eu2 Eu1 42.69(13) . 5_757 ?
O3 Eu2 Eu1 41.59(13) . 5_757 ?
O1 Eu2 Eu1 92.21(13) . 5_757 ?
N3 Eu2 Eu1 108.61(16) . 5_757 ?
N5 Eu2 Eu1 104.62(17) . 5_757 ?
C24 Eu2 Eu1 63.64(14) . 5_757 ?
O7 Eu2 Eu1 113.74(15) . . ?
O6 Eu2 Eu1 94.03(16) . . ?
O8 Eu2 Eu1 33.20(13) 5_757 . ?
O2 Eu2 Eu1 70.09(14) . . ?
O3 Eu2 Eu1 100.36(13) . . ?
O1 Eu2 Eu1 36.20(13) . . ?
N3 Eu2 Eu1 109.12(16) . . ?
N5 Eu2 Eu1 162.89(17) . . ?
C24 Eu2 Eu1 75.28(15) . . ?
Eu1 Eu2 Eu1 61.770(16) 5_757 . ?
C8 O1 Eu1 115.6(5) . . ?
C8 O1 Eu2 129.7(5) . . ?
Eu1 O1 Eu2 107.2(2) . . ?
C24 O2 Eu2 118.6(5) . . ?
C24 O2 Eu1 143.7(5) . 5_757 ?
Eu2 O2 Eu1 96.56(19) . 5_757 ?
C40 O3 Eu1 141.9(5) . 5_757 ?
C40 O3 Eu2 121.1(5) . . ?
Eu1 O3 Eu2 96.48(19) 5_757 . ?
C50 O4 Eu1 134.7(6) . . ?
C52 O5 Eu1 133.5(6) . . ?
C55 O6 Eu2 133.3(6) . . ?
C57 O7 Eu2 134.7(6) . . ?
Eu1 O8 Eu2 113.3(2) 5_757 5_757 ?
Eu1 O8 Eu1 108.4(2) 5_757 . ?
Eu2 O8 Eu1 97.82(19) 5_757 . ?
Eu1 O8 H8 112.2 5_757 . ?
Eu2 O8 H8 112.2 5_757 . ?
Eu1 O8 H8 112.2 . . ?
C1 N1 C9 117.2(7) . . ?
C1 N1 Eu1 128.1(6) . . ?
C9 N1 Eu1 112.7(5) . . ?
C10 N2 C5 121.8(8) . . ?
C17 N3 C25 117.6(8) . . ?
C17 N3 Eu2 128.2(6) . . ?
C25 N3 Eu2 112.2(5) . . ?
C26 N4 C21 119.6(8) . . ?
C33 N5 C41 116.0(8) . . ?
C33 N5 Eu2 127.2(7) . . ?
C41 N5 Eu2 114.6(5) . . ?
C42' N6 C37 121.0(11) . . ?
C42 N6 C37 117.0(14) . . ?
N1 C1 C2 123.3(8) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 119.2(9) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 122.9(8) . . ?
C3 C4 C9 117.3(8) . . ?
C5 C4 C9 119.8(8) . . ?
C6 C5 N2 126.8(8) . . ?
C6 C5 C4 118.2(8) . . ?
N2 C5 C4 115.0(8) . . ?
C5 C6 C7 121.6(8) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 122.7(8) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
O1 C8 C7 124.1(8) . . ?
O1 C8 C9 119.6(7) . . ?
C7 C8 C9 116.2(7) . . ?
O1 C8 Eu1 42.5(4) . . ?
C7 C8 Eu1 157.1(6) . . ?
C9 C8 Eu1 81.3(5) . . ?
N1 C9 C4 122.8(8) . . ?
N1 C9 C8 115.9(7) . . ?
C4 C9 C8 121.3(8) . . ?
N2 C10 C11 121.4(9) . . ?
N2 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C16 118.2(9) . . ?
C12 C11 C10 121.4(9) . . ?
C16 C11 C10 120.4(9) . . ?
C11 C12 C13 121.6(9) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 117.6(10) . . ?
C14 C13 H13A 121.2 . . ?
C12 C13 H13A 121.2 . . ?
C15 C14 C13 123.7(10) . . ?
C15 C14 F1 118.8(9) . . ?
C13 C14 F1 117.5(10) . . ?
C14 C15 C16 119.4(9) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C11 119.3(9) . . ?
C15 C16 H16A 120.3 . . ?
C11 C16 H16A 120.3 . . ?
N3 C17 C18 124.6(9) . . ?
N3 C17 H17A 117.7 . . ?
C18 C17 H17A 117.7 . . ?
C19 C18 C17 118.7(9) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 119.4(9) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C25 118.4(8) . . ?
C19 C20 C21 123.0(8) . . ?
C25 C20 C21 118.7(8) . . ?
C22 C21 N4 126.0(8) . . ?
C22 C21 C20 118.6(8) . . ?
N4 C21 C20 115.3(8) . . ?
C21 C22 C23 121.7(8) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C22 121.8(8) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
O2 C24 C23 123.7(8) . . ?
O2 C24 C25 119.1(7) . . ?
C23 C24 C25 117.2(8) . . ?
O2 C24 Eu2 40.3(4) . . ?
C23 C24 Eu2 157.8(6) . . ?
C25 C24 Eu2 81.3(5) . . ?
N3 C25 C20 121.0(8) . . ?
N3 C25 C24 117.2(8) . . ?
C20 C25 C24 121.8(8) . . ?
N4 C26 C27 121.7(9) . . ?
N4 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C32 120.0(9) . . ?
C28 C27 C26 122.6(9) . . ?
C32 C27 C26 117.3(9) . . ?
C29 C28 C27 121.8(9) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C30 C29 C28 117.4(9) . . ?
C30 C29 H29A 121.3 . . ?
C28 C29 H29A 121.3 . . ?
C29 C30 F2 118.6(9) . . ?
C29 C30 C31 124.1(9) . . ?
F2 C30 C31 117.3(9) . . ?
C30 C31 C32 117.4(9) . . ?
C30 C31 H31A 121.3 . . ?
C32 C31 H31A 121.3 . . ?
C27 C32 C31 119.2(10) . . ?
C27 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
N5 C33 C34 125.3(11) . . ?
N5 C33 H33A 117.3 . . ?
C34 C33 H33A 117.3 . . ?
C35 C34 C33 118.0(10) . . ?
C35 C34 H34A 121.0 . . ?
C33 C34 H34A 121.0 . . ?
C34 C35 C36 120.0(10) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C41 C36 C35 117.2(9) . . ?
C41 C36 C37 119.1(9) . . ?
C35 C36 C37 123.7(9) . . ?
C38 C37 C36 119.5(9) . . ?
C38 C37 N6 123.6(9) . . ?
C36 C37 N6 116.7(9) . . ?
C37 C38 C39 120.5(9) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 120.7(9) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
O3 C40 C39 122.8(8) . . ?
O3 C40 C41 118.7(8) . . ?
C39 C40 C41 118.6(8) . . ?
C36 C41 N5 123.3(9) . . ?
C36 C41 C40 121.4(8) . . ?
N5 C41 C40 115.3(8) . . ?
N6 C42 C43 125(2) . . ?
N6 C42 H42A 116.8 . . ?
C43 C42 H42A 118.2 . . ?
C48 C43 C44 124(3) . . ?
C48 C43 C42 117(3) . . ?
C44 C43 C42 119(2) . . ?
C45 C44 C43 118(3) . . ?
C45 C44 C44 122(4) . 3_656 ?
C43 C44 C44 113(2) . 3_656 ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 130.4 . . ?
C44 C44 H44A 23.8 3_656 . ?
C44 C45 C46 118(3) . . ?
C44 C45 H45A 122.4 . . ?
C46 C45 H45A 119.7 . . ?
F3 C46 C45 118(4) . . ?
F3 C46 C47 116(4) . . ?
C45 C46 C47 125(4) . . ?
C48 C47 C46 115(5) . . ?
C48 C47 H47A 122.7 . . ?
C46 C47 H47A 121.7 . . ?
C43 C48 C47 118(4) . . ?
C43 C48 H48A 123.3 . . ?
C47 C48 H48A 118.4 . . ?
N6 C42' C43' 124.7(14) . . ?
N6 C42' H42B 118.4 . . ?
C43' C42' H42B 116.9 . . ?
C44' C43' C48' 118.3(15) . . ?
C44' C43' C42' 120.9(15) . . ?
C48' C43' C42' 120.3(15) . . ?
C43' C44' C45' 122.8(16) . . ?
C43' C44' H44B 118.1 . . ?
C45' C44' H44B 119.2 . . ?
C46' C45' C44' 116.5(15) . . ?
C46' C45' H45B 121.2 . . ?
C44' C45' H45B 122.3 . . ?
C45' C46' C47' 124.1(17) . . ?
C45' C46' F3' 117.2(15) . . ?
C47' C46' F3' 118.5(16) . . ?
C48' C47' C46' 118(2) . . ?
C48' C47' H47B 119.9 . . ?
C46' C47' H47B 121.6 . . ?
C47' C48' C43' 120(2) . . ?
C47' C48' H48B 122.0 . . ?
C43' C48' H48B 117.7 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 123.5(9) . . ?
O4 C50 C49 116.3(9) . . ?
C51 C50 C49 120.1(9) . . ?
C52 C51 C50 126.2(9) . . ?
C52 C51 H51A 116.9 . . ?
C50 C51 H51A 116.9 . . ?
O5 C52 C51 124.2(9) . . ?
O5 C52 C53 114.9(9) . . ?
C51 C52 C53 121.0(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 124.4(9) . . ?
O6 C55 C54 115.7(9) . . ?
C56 C55 C54 119.9(9) . . ?
C55 C56 C57 125.9(9) . . ?
C55 C56 H56A 117.1 . . ?
C57 C56 H56A 117.1 . . ?
O7 C57 C56 124.0(9) . . ?
O7 C57 C58 116.0(9) . . ?
C56 C57 C58 119.9(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -4.1(13) . . . . ?
Eu1 N1 C1 C2 158.6(7) . . . . ?
N1 C1 C2 C3 -0.3(15) . . . . ?
C1 C2 C3 C4 3.3(15) . . . . ?
C2 C3 C4 C5 179.3(9) . . . . ?
C2 C3 C4 C9 -1.6(14) . . . . ?
C10 N2 C5 C6 -27.1(14) . . . . ?
C10 N2 C5 C4 154.5(9) . . . . ?
C3 C4 C5 C6 -176.3(9) . . . . ?
C9 C4 C5 C6 4.6(13) . . . . ?
C3 C4 C5 N2 2.2(13) . . . . ?
C9 C4 C5 N2 -176.9(8) . . . . ?
N2 C5 C6 C7 180.0(8) . . . . ?
C4 C5 C6 C7 -1.7(14) . . . . ?
C5 C6 C7 C8 -1.9(14) . . . . ?
Eu1 O1 C8 C7 155.2(7) . . . . ?
Eu2 O1 C8 C7 -59.4(11) . . . . ?
Eu1 O1 C8 C9 -28.8(9) . . . . ?
Eu2 O1 C8 C9 116.5(7) . . . . ?
Eu2 O1 C8 Eu1 145.4(8) . . . . ?
C6 C7 C8 O1 178.5(8) . . . . ?
C6 C7 C8 C9 2.4(12) . . . . ?
C6 C7 C8 Eu1 -134.7(13) . . . . ?
C1 N1 C9 C4 5.9(12) . . . . ?
Eu1 N1 C9 C4 -159.5(7) . . . . ?
C1 N1 C9 C8 -174.0(7) . . . . ?
Eu1 N1 C9 C8 20.6(9) . . . . ?
C3 C4 C9 N1 -3.1(13) . . . . ?
C5 C4 C9 N1 176.0(8) . . . . ?
C3 C4 C9 C8 176.8(8) . . . . ?
C5 C4 C9 C8 -4.2(13) . . . . ?
O1 C8 C9 N1 4.2(11) . . . . ?
C7 C8 C9 N1 -179.5(7) . . . . ?
Eu1 C8 C9 N1 -15.0(7) . . . . ?
O1 C8 C9 C4 -175.7(8) . . . . ?
C7 C8 C9 C4 0.6(12) . . . . ?
Eu1 C8 C9 C4 165.1(8) . . . . ?
C5 N2 C10 C11 -179.7(8) . . . . ?
N2 C10 C11 C12 -6.6(15) . . . . ?
N2 C10 C11 C16 175.6(9) . . . . ?
C16 C11 C12 C13 -2.6(16) . . . . ?
C10 C11 C12 C13 179.6(10) . . . . ?
C11 C12 C13 C14 1.4(18) . . . . ?
C12 C13 C14 C15 -0.6(18) . . . . ?
C12 C13 C14 F1 177.9(10) . . . . ?
C13 C14 C15 C16 1.0(16) . . . . ?
F1 C14 C15 C16 -177.5(8) . . . . ?
C14 C15 C16 C11 -2.1(14) . . . . ?
C12 C11 C16 C15 2.9(14) . . . . ?
C10 C11 C16 C15 -179.3(8) . . . . ?
C25 N3 C17 C18 -2.0(14) . . . . ?
Eu2 N3 C17 C18 -164.7(7) . . . . ?
N3 C17 C18 C19 5.7(15) . . . . ?
C17 C18 C19 C20 -3.7(14) . . . . ?
C18 C19 C20 C25 -1.6(13) . . . . ?
C18 C19 C20 C21 177.8(9) . . . . ?
C26 N4 C21 C22 27.0(14) . . . . ?
C26 N4 C21 C20 -150.1(8) . . . . ?
C19 C20 C21 C22 175.2(9) . . . . ?
C25 C20 C21 C22 -5.4(12) . . . . ?
C19 C20 C21 N4 -7.5(13) . . . . ?
C25 C20 C21 N4 171.9(8) . . . . ?
N4 C21 C22 C23 -174.5(8) . . . . ?
C20 C21 C22 C23 2.5(13) . . . . ?
C21 C22 C23 C24 2.4(14) . . . . ?
Eu2 O2 C24 C23 -159.1(7) . . . . ?
Eu1 O2 C24 C23 4.5(14) 5_757 . . . ?
Eu2 O2 C24 C25 22.2(10) . . . . ?
Eu1 O2 C24 C25 -174.2(6) 5_757 . . . ?
Eu1 O2 C24 Eu2 163.6(11) 5_757 . . . ?
C22 C23 C24 O2 177.2(8) . . . . ?
C22 C23 C24 C25 -4.2(13) . . . . ?
C22 C23 C24 Eu2 139.8(13) . . . . ?
C17 N3 C25 C20 -3.7(12) . . . . ?
Eu2 N3 C25 C20 161.7(6) . . . . ?
C17 N3 C25 C24 178.5(8) . . . . ?
Eu2 N3 C25 C24 -16.1(9) . . . . ?
C19 C20 C25 N3 5.4(13) . . . . ?
C21 C20 C25 N3 -174.0(8) . . . . ?
C19 C20 C25 C24 -176.9(8) . . . . ?
C21 C20 C25 C24 3.7(13) . . . . ?
O2 C24 C25 N3 -2.5(12) . . . . ?
C23 C24 C25 N3 178.8(8) . . . . ?
Eu2 C24 C25 N3 11.8(7) . . . . ?
O2 C24 C25 C20 179.7(8) . . . . ?
C23 C24 C25 C20 1.0(13) . . . . ?
Eu2 C24 C25 C20 -165.9(8) . . . . ?
C21 N4 C26 C27 176.5(8) . . . . ?
N4 C26 C27 C28 5.4(15) . . . . ?
N4 C26 C27 C32 -173.8(9) . . . . ?
C32 C27 C28 C29 0.6(15) . . . . ?
C26 C27 C28 C29 -178.5(9) . . . . ?
C27 C28 C29 C30 1.5(14) . . . . ?
C28 C29 C30 F2 176.4(8) . . . . ?
C28 C29 C30 C31 -2.5(16) . . . . ?
C29 C30 C31 C32 1.2(16) . . . . ?
F2 C30 C31 C32 -177.7(9) . . . . ?
C28 C27 C32 C31 -1.9(14) . . . . ?
C26 C27 C32 C31 177.3(9) . . . . ?
C30 C31 C32 C27 1.0(15) . . . . ?
C41 N5 C33 C34 0.9(15) . . . . ?
Eu2 N5 C33 C34 163.0(8) . . . . ?
N5 C33 C34 C35 -4.8(17) . . . . ?
C33 C34 C35 C36 4.7(17) . . . . ?
C34 C35 C36 C41 -1.1(16) . . . . ?
C34 C35 C36 C37 178.4(11) . . . . ?
C41 C36 C37 C38 5.4(15) . . . . ?
C35 C36 C37 C38 -174.2(10) . . . . ?
C41 C36 C37 N6 -179.0(9) . . . . ?
C35 C36 C37 N6 1.4(16) . . . . ?
C42' N6 C37 C38 -40.0(19) . . . . ?
C42 N6 C37 C38 15(2) . . . . ?
C42' N6 C37 C36 144.6(14) . . . . ?
C42 N6 C37 C36 -160.0(19) . . . . ?
C36 C37 C38 C39 -3.9(16) . . . . ?
N6 C37 C38 C39 -179.2(10) . . . . ?
C37 C38 C39 C40 0.4(16) . . . . ?
Eu1 O3 C40 C39 -9.1(15) 5_757 . . . ?
Eu2 O3 C40 C39 159.7(7) . . . . ?
Eu1 O3 C40 C41 171.6(6) 5_757 . . . ?
Eu2 O3 C40 C41 -19.7(11) . . . . ?
C38 C39 C40 O3 -177.7(9) . . . . ?
C38 C39 C40 C41 1.7(14) . . . . ?
C35 C36 C41 N5 -3.0(15) . . . . ?
C37 C36 C41 N5 177.5(9) . . . . ?
C35 C36 C41 C40 176.2(9) . . . . ?
C37 C36 C41 C40 -3.4(15) . . . . ?
C33 N5 C41 C36 3.1(13) . . . . ?
Eu2 N5 C41 C36 -161.3(8) . . . . ?
C33 N5 C41 C40 -176.1(9) . . . . ?
Eu2 N5 C41 C40 19.5(10) . . . . ?
O3 C40 C41 C36 179.2(8) . . . . ?
C39 C40 C41 C36 -0.1(14) . . . . ?
O3 C40 C41 N5 -1.5(12) . . . . ?
C39 C40 C41 N5 179.1(8) . . . . ?
C37 N6 C42 C43 -175(2) . . . . ?
N6 C42 C43 C48 15(5) . . . . ?
N6 C42 C43 C44 -169(3) . . . . ?
C48 C43 C44 C45 -10(5) . . . . ?
C42 C43 C44 C45 174(3) . . . . ?
C48 C43 C44 C44 -161(4) . . . 3_656 ?
C42 C43 C44 C44 23(4) . . . 3_656 ?
C43 C44 C45 C46 6(5) . . . . ?
C44 C44 C45 C46 154(3) 3_656 . . . ?
C44 C45 C46 F3 175(4) . . . . ?
C44 C45 C46 C47 -4(6) . . . . ?
F3 C46 C47 C48 -175(4) . . . . ?
C45 C46 C47 C48 5(7) . . . . ?
C44 C43 C48 C47 11(6) . . . . ?
C42 C43 C48 C47 -173(4) . . . . ?
C46 C47 C48 C43 -8(7) . . . . ?
C37 N6 C42' C43' 176.1(14) . . . . ?
N6 C42' C43' C44' -171.7(18) . . . . ?
N6 C42' C43' C48' -1(3) . . . . ?
C48' C43' C44' C45' 5(3) . . . . ?
C42' C43' C44' C45' 176.2(17) . . . . ?
C43' C44' C45' C46' -2(3) . . . . ?
C44' C45' C46' C47' 1(3) . . . . ?
C44' C45' C46' F3' -175.2(17) . . . . ?
C45' C46' C47' C48' -2(4) . . . . ?
F3' C46' C47' C48' 174(2) . . . . ?
C46' C47' C48' C43' 4(3) . . . . ?
C44' C43' C48' C47' -6(3) . . . . ?
C42' C43' C48' C47' -177(2) . . . . ?
Eu1 O4 C50 C51 11.5(14) . . . . ?
Eu1 O4 C50 C49 -167.0(7) . . . . ?
O4 C50 C51 C52 6.7(16) . . . . ?
C49 C50 C51 C52 -174.9(10) . . . . ?
Eu1 O5 C52 C51 -22.5(15) . . . . ?
Eu1 O5 C52 C53 157.6(7) . . . . ?
C50 C51 C52 O5 -1.3(17) . . . . ?
C50 C51 C52 C53 178.7(10) . . . . ?
Eu2 O6 C55 C56 15.8(16) . . . . ?
Eu2 O6 C55 C54 -166.1(8) . . . . ?
O6 C55 C56 C57 5.7(18) . . . . ?
C54 C55 C56 C57 -172.3(11) . . . . ?
Eu2 O7 C57 C56 -5.5(14) . . . . ?
Eu2 O7 C57 C58 172.1(7) . . . . ?
C55 C56 C57 O7 -11.1(16) . . . . ?
C55 C56 C57 C58 171.5(10) . . . . ?

_refine_diff_density_max         1.380
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.282



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1401353'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 F6 Gd4 N12 O16'
_chemical_formula_weight         2650.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.350(3)
_cell_length_b                   26.024(5)
_cell_length_c                   31.000(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11577(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    20144
_cell_measurement_theta_min      1.5650
_cell_measurement_theta_max      27.9785

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             5232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.338
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82243
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.314
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10188
_reflns_number_gt                7347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²+26.2511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10188
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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 1.11758(3) 0.03399(2) 1.01009(2) 0.02464(15) Uani 1 1 d . . . . .
Gd2 Gd 0.94760(3) 0.06622(2) 0.91572(2) 0.02619(15) Uani 1 1 d . . . . .
F1 F 1.0671(4) 0.5129(2) 1.1383(2) 0.0506(17) Uani 1 1 d . . . . .
F2 F 0.7920(5) 0.4475(3) 1.1761(2) 0.0561(18) Uani 1 1 d . . . . .
O1 O 1.0583(4) 0.1036(2) 0.96705(19) 0.0252(14) Uani 1 1 d . . . . .
O2 O 0.8628(4) 0.0588(3) 0.9810(2) 0.0293(15) Uani 1 1 d . . . . .
O3 O 0.8483(4) -0.0090(3) 0.91687(19) 0.0299(15) Uani 1 1 d . . . . .
O4 O 1.2472(4) 0.0878(3) 1.0206(2) 0.0348(16) Uani 1 1 d . . . . .
O5 O 1.2295(4) 0.0129(3) 0.9587(2) 0.0361(17) Uani 1 1 d . . . . .
O6 O 1.0281(5) 0.0151(3) 0.8656(2) 0.0343(16) Uani 1 1 d . . . . .
O7 O 1.0099(4) 0.1233(3) 0.8655(2) 0.0349(16) Uani 1 1 d . . . . .
O8 O 0.9792(4) -0.0016(2) 1.04369(19) 0.0263(14) Uani 1 1 d . . . . .
H8 H 0.9465 0.0240 1.0624 0.032 Uiso 1 1 calc R U . . .
N1 N 1.0468(5) 0.1074(3) 1.0539(2) 0.0259(17) Uani 1 1 d . . . . .
N2 N 1.0439(5) 0.2929(3) 1.0530(3) 0.0339(19) Uani 1 1 d . . . . .
N3 N 0.8569(5) 0.1468(3) 0.9343(3) 0.0300(18) Uani 1 1 d . . . . .
N4 N 0.7776(5) 0.2453(3) 1.0614(3) 0.0332(19) Uani 1 1 d . . . . .
N5 N 0.8297(5) 0.0589(3) 0.8527(3) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.6869(7) -0.0734(4) 0.7623(3) 0.058(3) Uani 1 1 d D . . . .
C1 C 1.0306(7) 0.1084(4) 1.0955(3) 0.034(2) Uani 1 1 d . . . . .
H1A H 1.0271 0.0767 1.1105 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0180(7) 0.1542(4) 1.1190(3) 0.036(2) Uani 1 1 d . . . . .
H2A H 1.0028 0.1531 1.1488 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0281(7) 0.2010(4) 1.0980(3) 0.039(3) Uani 1 1 d . . . . .
H3A H 1.0265 0.2324 1.1136 0.046 Uiso 1 1 calc R U . . .
C4 C 1.0408(6) 0.2006(4) 1.0524(3) 0.031(2) Uani 1 1 d . . . . .
C5 C 1.0490(7) 0.2473(4) 1.0291(3) 0.032(2) Uani 1 1 d . . . . .
C6 C 1.0577(6) 0.2434(4) 0.9838(3) 0.031(2) Uani 1 1 d . . . . .
H6A H 1.0624 0.2737 0.9668 0.038 Uiso 1 1 calc R U . . .
C7 C 1.0594(6) 0.1951(4) 0.9635(3) 0.030(2) Uani 1 1 d . . . . .
H7A H 1.0625 0.1940 0.9329 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0567(6) 0.1502(4) 0.9853(3) 0.027(2) Uani 1 1 d . . . . .
C9 C 1.0486(6) 0.1533(4) 1.0315(3) 0.030(2) Uani 1 1 d . . . . .
C10 C 1.0831(7) 0.3341(4) 1.0397(3) 0.034(2) Uani 1 1 d . . . . .
H10A H 1.1163 0.3342 1.0132 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0769(7) 0.3810(4) 1.0652(3) 0.037(2) Uani 1 1 d . . . . .
C12 C 1.0258(8) 0.3830(4) 1.1031(4) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.9914 0.3537 1.1121 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0244(8) 0.4274(4) 1.1280(4) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.9900 0.4286 1.1542 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0729(7) 0.4692(4) 1.1143(4) 0.042(3) Uani 1 1 d . . . . .
C15 C 1.1228(7) 0.4688(4) 1.0770(4) 0.039(3) Uani 1 1 d . . . . .
H15A H 1.1551 0.4989 1.0681 0.047 Uiso 1 1 calc R U . . .
C16 C 1.1267(6) 0.4255(4) 1.0525(4) 0.034(2) Uani 1 1 d . . . . .
H16A H 1.1629 0.4251 1.0268 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8495(7) 0.1898(4) 0.9111(3) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.8675 0.1888 0.8816 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8168(7) 0.2358(4) 0.9278(3) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.8078 0.2646 0.9095 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7975(7) 0.2393(4) 0.9712(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.7782 0.2711 0.9834 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8068(6) 0.1954(4) 0.9971(3) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.7907(6) 0.1964(4) 1.0432(3) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.7941(7) 0.1503(4) 1.0657(3) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.7817 0.1503 1.0958 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8154(6) 0.1038(4) 1.0451(3) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.8136 0.0728 1.0612 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8391(6) 0.1021(4) 1.0015(3) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.8338(7) 0.1484(4) 0.9776(3) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.8034(7) 0.2536(4) 1.1003(3) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.8284 0.2259 1.1166 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7957(7) 0.3043(4) 1.1206(3) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.7550(7) 0.3456(4) 1.0989(3) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.7301 0.3405 1.0708 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7505(7) 0.3939(4) 1.1175(3) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.7205 0.4216 1.1033 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7917(8) 0.4005(4) 1.1582(4) 0.045(3) Uani 1 1 d . . . . .
C31 C 0.8315(8) 0.3598(4) 1.1809(3) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.8572 0.3650 1.2088 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8326(7) 0.3113(4) 1.1617(3) 0.040(3) Uani 1 1 d . . . . .
H32A H 0.8586 0.2829 1.1768 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8179(7) 0.0920(5) 0.8218(4) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.8426 0.1256 0.8255 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7707(8) 0.0808(5) 0.7833(3) 0.045(3) Uani 1 1 d . . . . .
H34A H 0.7573 0.1071 0.7630 0.054 Uiso 1 1 calc R U . . .
C35 C 0.7444(8) 0.0308(5) 0.7757(4) 0.050(3) Uani 1 1 d . . . . .
H35A H 0.7176 0.0220 0.7487 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7561(7) -0.0074(5) 0.8069(3) 0.039(3) Uani 1 1 d . . . . .
C37 C 0.7277(7) -0.0588(4) 0.8031(3) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.7365(7) -0.0926(5) 0.8374(4) 0.047(3) Uani 1 1 d . . . . .
H38A H 0.7168 -0.1273 0.8344 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7743(7) -0.0758(4) 0.8764(3) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.7774 -0.0992 0.8999 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8073(6) -0.0266(4) 0.8821(3) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.7976(6) 0.0090(4) 0.8456(3) 0.029(2) Uani 1 1 d . . . . .
F3 F 0.475(2) -0.1944(15) 0.6130(11) 0.084(10) Uani 0.395(10) 1 d . U P A 1
C42 C 0.6343(17) -0.1129(8) 0.7627(8) 0.050(8) Uani 0.395(10) 1 d D U P A 1
H42A H 0.6204 -0.1286 0.7901 0.060 Uiso 0.395(10) 1 d R U P A 1
C43 C 0.590(2) -0.1366(11) 0.7244(8) 0.045(7) Uani 0.395(10) 1 d D U P A 1
C44 C 0.522(2) -0.1748(11) 0.7257(10) 0.057(9) Uani 0.395(10) 1 d . U P A 1
H44A H 0.5001 -0.1884 0.7499 0.069 Uiso 0.79(2) 2 d R U P A 1
C45 C 0.4808(18) -0.1925(10) 0.6894(9) 0.039(7) Uani 0.395(10) 1 d . U P A 1
H45A H 0.4307 -0.2170 0.6904 0.046 Uiso 0.395(10) 1 d R U P A 1
C46 C 0.514(2) -0.1756(11) 0.6495(10) 0.042(7) Uani 0.395(10) 1 d . U P A 1
C47 C 0.583(2) -0.1367(15) 0.6439(12) 0.048(9) Uani 0.395(10) 1 d . U P A 1
H47A H 0.5922 -0.1201 0.6164 0.057 Uiso 0.395(10) 1 d R U P A 1
C48 C 0.625(3) -0.1173(15) 0.6802(12) 0.046(9) Uani 0.395(10) 1 d . U P A 1
H48A H 0.6797 -0.0958 0.6775 0.056 Uiso 0.395(10) 1 d R U P A 1
F3' F 0.5154(14) -0.1892(8) 0.6007(6) 0.070(5) Uani 0.605(10) 1 d . U P A 2
C42' C 0.7021(14) -0.1160(6) 0.7448(6) 0.063(6) Uani 0.605(10) 1 d D U P A 2
H42B H 0.7445 -0.1391 0.7590 0.076 Uiso 0.605(10) 1 d R U P A 2
C43' C 0.6541(14) -0.1339(7) 0.7054(6) 0.042(5) Uani 0.605(10) 1 d D U P A 2
C44' C 0.6685(14) -0.1835(8) 0.6935(6) 0.052(5) Uani 0.605(10) 1 d . U P A 2
H44B H 0.7083 -0.2056 0.7103 0.062 Uiso 0.605(10) 1 d R U P A 2
C45' C 0.6187(14) -0.2017(8) 0.6575(6) 0.053(5) Uani 0.605(10) 1 d . U P A 2
H45B H 0.6259 -0.2369 0.6487 0.064 Uiso 0.605(10) 1 d R U P A 2
C46' C 0.5641(15) -0.1692(8) 0.6351(7) 0.044(5) Uani 0.605(10) 1 d . U P A 2
C47' C 0.5468(15) -0.1203(8) 0.6469(7) 0.044(5) Uani 0.605(10) 1 d . U P A 2
H47B H 0.5030 -0.0990 0.6316 0.052 Uiso 0.605(10) 1 d R U P A 2
C48' C 0.5940(17) -0.1020(10) 0.6832(8) 0.050(6) Uani 0.605(10) 1 d . U P A 2
H48B H 0.5899 -0.0665 0.6916 0.060 Uiso 0.605(10) 1 d R U P A 2
C49 C 1.3970(8) 0.1233(5) 1.0321(5) 0.063(4) Uani 1 1 d . . . . .
H49A H 1.3796 0.1273 1.0625 0.095 Uiso 1 1 calc R U . . .
H49B H 1.3922 0.1566 1.0175 0.095 Uiso 1 1 calc R U . . .
H49C H 1.4612 0.1107 1.0302 0.095 Uiso 1 1 calc R U . . .
C50 C 1.3321(6) 0.0853(4) 1.0107(3) 0.032(2) Uani 1 1 d . . . . .
C51 C 1.3706(7) 0.0503(4) 0.9813(3) 0.036(2) Uani 1 1 d . . . . .
H51A H 1.4363 0.0501 0.9776 0.044 Uiso 1 1 calc R U . . .
C52 C 1.3179(7) 0.0163(4) 0.9573(4) 0.042(3) Uani 1 1 d . . . . .
C53 C 1.3668(9) -0.0201(5) 0.9261(5) 0.066(4) Uani 1 1 d . . . . .
H53A H 1.3521 -0.0558 0.9339 0.100 Uiso 1 1 calc R U . . .
H53B H 1.4343 -0.0148 0.9278 0.100 Uiso 1 1 calc R U . . .
H53C H 1.3453 -0.0133 0.8967 0.100 Uiso 1 1 calc R U . . .
C54 C 1.0836(11) -0.0254(5) 0.8026(4) 0.077(5) Uani 1 1 d . . . . .
H54A H 1.0370 -0.0525 0.8069 0.116 Uiso 1 1 calc R U . . .
H54B H 1.1441 -0.0373 0.8133 0.116 Uiso 1 1 calc R U . . .
H54C H 1.0885 -0.0174 0.7718 0.116 Uiso 1 1 calc R U . . .
C55 C 1.0545(7) 0.0223(4) 0.8272(3) 0.038(3) Uani 1 1 d . . . . .
C56 C 1.0598(7) 0.0703(5) 0.8075(4) 0.048(3) Uani 1 1 d . . . . .
H56A H 1.0761 0.0710 0.7778 0.058 Uiso 1 1 calc R U . . .
C57 C 1.0432(7) 0.1179(4) 0.8278(3) 0.036(2) Uani 1 1 d . . . . .
C58 C 1.0651(8) 0.1674(5) 0.8040(4) 0.056(3) Uani 1 1 d . . . . .
H58A H 1.0116 0.1907 0.8059 0.084 Uiso 1 1 calc R U . . .
H58B H 1.0781 0.1597 0.7736 0.084 Uiso 1 1 calc R U . . .
H58C H 1.1198 0.1837 0.8171 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O8 2.327(6) 5_757 ?
Gd1 O5 2.329(6) . ?
Gd1 O4 2.351(6) . ?
Gd1 O1 2.405(6) . ?
Gd1 O3 2.406(6) 5_757 ?
Gd1 O8 2.427(6) . ?
Gd1 O2 2.447(7) 5_757 ?
Gd1 N1 2.554(7) . ?
Gd1 Gd2 3.6005(8) 5_757 ?
Gd1 Gd1 3.8613(11) 5_757 ?
Gd1 Gd2 3.9002(8) . ?
Gd2 O7 2.330(6) . ?
Gd2 O8 2.348(6) 5_757 ?
Gd2 O6 2.349(6) . ?
Gd2 O2 2.370(6) . ?
Gd2 O3 2.422(6) . ?
Gd2 O1 2.450(6) . ?
Gd2 N3 2.533(8) . ?
Gd2 N5 2.592(9) . ?
Gd2 Gd1 3.6005(8) 5_757 ?
F1 C14 1.361(12) . ?
F2 C30 1.344(12) . ?
O1 C8 1.339(11) . ?
O2 C24 1.336(11) . ?
O2 Gd1 2.447(7) 5_757 ?
O3 C40 1.310(11) . ?
O3 Gd1 2.406(6) 5_757 ?
O4 C50 1.258(11) . ?
O5 C52 1.272(12) . ?
O6 C55 1.265(12) . ?
O7 C57 1.269(11) . ?
O8 Gd1 2.327(6) 5_757 ?
O8 Gd2 2.348(6) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.311(12) . ?
N1 C9 1.381(12) . ?
N2 C10 1.280(12) . ?
N2 C5 1.399(12) . ?
N3 C17 1.335(12) . ?
N3 C25 1.384(12) . ?
N4 C26 1.280(12) . ?
N4 C21 1.404(12) . ?
N5 C33 1.297(13) . ?
N5 C41 1.397(12) . ?
N6 C42' 1.252(9) . ?
N6 C42 1.274(10) . ?
N6 C37 1.446(13) . ?
C1 C2 1.408(13) . ?
C1 H1A 0.9500 . ?
C2 C3 1.388(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.424(14) . ?
C3 H3A 0.9500 . ?
C4 C9 1.398(13) . ?
C4 C5 1.420(13) . ?
C5 C6 1.415(13) . ?
C6 C7 1.404(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.352(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.438(13) . ?
C10 C11 1.458(14) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(15) . ?
C11 C16 1.417(14) . ?
C12 C13 1.392(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.360(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.359(16) . ?
C15 C16 1.362(14) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.405(14) . ?
C19 H19A 0.9500 . ?
C20 C25 1.420(13) . ?
C20 C21 1.447(13) . ?
C21 C22 1.389(14) . ?
C22 C23 1.403(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.417(13) . ?
C26 C27 1.467(13) . ?
C26 H26A 0.9500 . ?
C27 C32 1.392(14) . ?
C27 C28 1.395(14) . ?
C28 C29 1.385(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.403(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.394(15) . ?
C31 C32 1.396(14) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.403(15) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(16) . ?
C34 H34A 0.9500 . ?
C35 C36 1.396(15) . ?
C35 H35A 0.9500 . ?
C36 C37 1.403(15) . ?
C36 C41 1.406(13) . ?
C37 C38 1.386(15) . ?
C38 C39 1.396(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(13) . ?
C39 H39A 0.9500 . ?
C40 C41 1.470(13) . ?
F3 C46 1.35(4) . ?
C42 C43 1.482(10) . ?
C42 H42A 0.9626 . ?
C43 C44 1.39(4) . ?
C43 C48 1.54(5) . ?
C44 C45 1.36(4) . ?
C44 C44 1.64(6) 4_656 ?
C44 H44A 0.8897 . ?
C45 C46 1.39(4) . ?
C45 H45A 0.9625 . ?
C46 C47 1.43(5) . ?
C47 C48 1.38(5) . ?
C47 H47A 0.9626 . ?
C48 H48A 0.9628 . ?
F3' C46' 1.38(3) . ?
C42' C43' 1.475(10) . ?
C42' H42B 0.9624 . ?
C43' C44' 1.36(2) . ?
C43' C48' 1.38(3) . ?
C44' C45' 1.41(3) . ?
C44' H44B 0.9626 . ?
C45' C46' 1.35(3) . ?
C45' H45B 0.9608 . ?
C46' C47' 1.35(3) . ?
C47' C48' 1.40(3) . ?
C47' H47B 0.9626 . ?
C48' H48B 0.9607 . ?
C49 C50 1.512(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.403(14) . ?
C51 C52 1.381(15) . ?
C51 H51A 0.9500 . ?
C52 C53 1.525(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.516(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.391(16) . ?
C56 C57 1.411(16) . ?
C56 H56A 0.9500 . ?
C57 C58 1.517(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Gd1 O5 80.5(2) 5_757 . ?
O8 Gd1 O4 141.9(2) 5_757 . ?
O5 Gd1 O4 71.9(2) . . ?
O8 Gd1 O1 70.4(2) 5_757 . ?
O5 Gd1 O1 92.4(2) . . ?
O4 Gd1 O1 84.7(2) . . ?
O8 Gd1 O3 134.3(2) 5_757 5_757 ?
O5 Gd1 O3 116.1(2) . 5_757 ?
O4 Gd1 O3 82.5(2) . 5_757 ?
O1 Gd1 O3 142.9(2) . 5_757 ?
O8 Gd1 O8 71.4(2) 5_757 . ?
O5 Gd1 O8 140.2(2) . . ?
O4 Gd1 O8 144.7(2) . . ?
O1 Gd1 O8 103.7(2) . . ?
O3 Gd1 O8 70.1(2) 5_757 . ?
O8 Gd1 O2 78.0(2) 5_757 5_757 ?
O5 Gd1 O2 76.4(2) . 5_757 ?
O4 Gd1 O2 118.8(2) . 5_757 ?
O1 Gd1 O2 147.8(2) . 5_757 ?
O3 Gd1 O2 66.7(2) 5_757 5_757 ?
O8 Gd1 O2 70.7(2) . 5_757 ?
O8 Gd1 N1 114.5(2) 5_757 . ?
O5 Gd1 N1 144.5(2) . . ?
O4 Gd1 N1 78.2(2) . . ?
O1 Gd1 N1 65.8(2) . . ?
O3 Gd1 N1 77.5(2) 5_757 . ?
O8 Gd1 N1 74.5(2) . . ?
O2 Gd1 N1 136.4(2) 5_757 . ?
O8 Gd1 Gd2 92.32(15) 5_757 5_757 ?
O5 Gd1 Gd2 116.49(17) . 5_757 ?
O4 Gd1 Gd2 123.30(17) . 5_757 ?
O1 Gd1 Gd2 143.89(13) . 5_757 ?
O3 Gd1 Gd2 41.95(15) 5_757 5_757 ?
O8 Gd1 Gd2 40.24(14) . 5_757 ?
O2 Gd1 Gd2 40.82(14) 5_757 5_757 ?
N1 Gd1 Gd2 95.69(17) . 5_757 ?
O8 Gd1 Gd1 36.56(14) 5_757 5_757 ?
O5 Gd1 Gd1 112.58(16) . 5_757 ?
O4 Gd1 Gd1 170.66(17) . 5_757 ?
O1 Gd1 Gd1 86.91(14) . 5_757 ?
O3 Gd1 Gd1 101.93(15) 5_757 5_757 ?
O8 Gd1 Gd1 34.84(14) . 5_757 ?
O2 Gd1 Gd1 70.52(15) 5_757 5_757 ?
N1 Gd1 Gd1 94.67(16) . 5_757 ?
Gd2 Gd1 Gd1 62.911(15) 5_757 5_757 ?
O8 Gd1 Gd2 33.63(15) 5_757 . ?
O5 Gd1 Gd2 88.19(17) . . ?
O4 Gd1 Gd2 118.04(17) . . ?
O1 Gd1 Gd2 36.94(14) . . ?
O3 Gd1 Gd2 153.04(15) 5_757 . ?
O8 Gd1 Gd2 83.81(14) . . ?
O2 Gd1 Gd2 111.62(15) 5_757 . ?
N1 Gd1 Gd2 89.38(17) . . ?
Gd2 Gd1 Gd2 118.186(16) 5_757 . ?
Gd1 Gd1 Gd2 55.275(15) 5_757 . ?
O7 Gd2 O8 130.0(2) . 5_757 ?
O7 Gd2 O6 74.4(2) . . ?
O8 Gd2 O6 74.3(2) 5_757 . ?
O7 Gd2 O2 145.1(2) . . ?
O8 Gd2 O2 73.4(2) 5_757 . ?
O6 Gd2 O2 140.5(2) . . ?
O7 Gd2 O3 138.7(2) . . ?
O8 Gd2 O3 71.1(2) 5_757 . ?
O6 Gd2 O3 80.9(2) . . ?
O2 Gd2 O3 67.6(2) . . ?
O7 Gd2 O1 86.1(2) . . ?
O8 Gd2 O1 69.3(2) 5_757 . ?
O6 Gd2 O1 109.6(2) . . ?
O2 Gd2 O1 79.1(2) . . ?
O3 Gd2 O1 133.9(2) . . ?
O7 Gd2 N3 79.7(2) . . ?
O8 Gd2 N3 134.5(2) 5_757 . ?
O6 Gd2 N3 150.6(2) . . ?
O2 Gd2 N3 67.0(2) . . ?
O3 Gd2 N3 111.3(2) . . ?
O1 Gd2 N3 81.8(2) . . ?
O7 Gd2 N5 78.1(2) . . ?
O8 Gd2 N5 130.1(2) 5_757 . ?
O6 Gd2 N5 77.3(2) . . ?
O2 Gd2 N5 107.7(2) . . ?
O3 Gd2 N5 64.4(2) . . ?
O1 Gd2 N5 160.4(2) . . ?
N3 Gd2 N5 84.1(3) . . ?
O7 Gd2 Gd1 171.15(17) . 5_757 ?
O8 Gd2 Gd1 41.88(14) 5_757 5_757 ?
O6 Gd2 Gd1 98.03(17) . 5_757 ?
O2 Gd2 Gd1 42.45(16) . 5_757 ?
O3 Gd2 Gd1 41.61(14) . 5_757 ?
O1 Gd2 Gd1 92.36(14) . 5_757 ?
N3 Gd2 Gd1 108.71(18) . 5_757 ?
N5 Gd2 Gd1 105.02(18) . 5_757 ?
O7 Gd2 Gd1 113.48(16) . . ?
O8 Gd2 Gd1 33.30(15) 5_757 . ?
O6 Gd2 Gd1 93.82(17) . . ?
O2 Gd2 Gd1 70.29(16) . . ?
O3 Gd2 Gd1 100.56(15) . . ?
O1 Gd2 Gd1 36.16(15) . . ?
N3 Gd2 Gd1 109.20(18) . . ?
N5 Gd2 Gd1 163.4(2) . . ?
Gd1 Gd2 Gd1 61.814(17) 5_757 . ?
C8 O1 Gd1 117.0(5) . . ?
C8 O1 Gd2 128.6(5) . . ?
Gd1 O1 Gd2 106.9(2) . . ?
C24 O2 Gd2 117.9(6) . . ?
C24 O2 Gd1 143.9(6) . 5_757 ?
Gd2 O2 Gd1 96.7(2) . 5_757 ?
C40 O3 Gd1 140.4(6) . 5_757 ?
C40 O3 Gd2 122.3(6) . . ?
Gd1 O3 Gd2 96.4(2) 5_757 . ?
C50 O4 Gd1 134.5(7) . . ?
C52 O5 Gd1 133.9(7) . . ?
C55 O6 Gd2 133.3(7) . . ?
C57 O7 Gd2 133.6(7) . . ?
Gd1 O8 Gd2 113.1(3) 5_757 5_757 ?
Gd1 O8 Gd1 108.6(2) 5_757 . ?
Gd2 O8 Gd1 97.9(2) 5_757 . ?
Gd1 O8 H8 112.1 5_757 . ?
Gd2 O8 H8 112.1 5_757 . ?
Gd1 O8 H8 112.1 . . ?
C1 N1 C9 118.7(8) . . ?
C1 N1 Gd1 127.5(7) . . ?
C9 N1 Gd1 111.9(6) . . ?
C10 N2 C5 121.2(9) . . ?
C17 N3 C25 118.5(8) . . ?
C17 N3 Gd2 127.8(7) . . ?
C25 N3 Gd2 111.6(6) . . ?
C26 N4 C21 119.5(9) . . ?
C33 N5 C41 117.3(10) . . ?
C33 N5 Gd2 126.3(8) . . ?
C41 N5 Gd2 113.7(6) . . ?
C42' N6 C37 122.9(13) . . ?
C42 N6 C37 116.3(14) . . ?
N1 C1 C2 123.3(10) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 118.2(9) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C9 C4 C5 120.8(9) . . ?
C9 C4 C3 118.5(9) . . ?
C5 C4 C3 120.7(9) . . ?
N2 C5 C6 126.3(9) . . ?
N2 C5 C4 116.9(9) . . ?
C6 C5 C4 116.8(9) . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 123.3(9) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
O1 C8 C7 124.8(9) . . ?
O1 C8 C9 118.2(8) . . ?
C7 C8 C9 116.9(9) . . ?
N1 C9 C4 121.8(9) . . ?
N1 C9 C8 117.0(8) . . ?
C4 C9 C8 121.2(9) . . ?
N2 C10 C11 120.0(10) . . ?
N2 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C16 118.3(10) . . ?
C12 C11 C10 121.6(10) . . ?
C16 C11 C10 120.0(10) . . ?
C11 C12 C13 120.6(11) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C15 C14 C13 122.0(11) . . ?
C15 C14 F1 120.2(10) . . ?
C13 C14 F1 117.7(11) . . ?
C14 C15 C16 120.2(10) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C11 120.0(10) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
N3 C17 C18 123.4(10) . . ?
N3 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C19 C18 C17 119.5(10) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 119.1(10) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C19 C20 C25 118.9(9) . . ?
C19 C20 C21 122.4(9) . . ?
C25 C20 C21 118.7(9) . . ?
C22 C21 N4 125.8(9) . . ?
C22 C21 C20 118.3(9) . . ?
N4 C21 C20 115.8(9) . . ?
C21 C22 C23 121.6(9) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C22 121.6(10) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
O2 C24 C23 123.3(9) . . ?
O2 C24 C25 118.9(9) . . ?
C23 C24 C25 117.7(9) . . ?
N3 C25 C24 117.9(9) . . ?
N3 C25 C20 120.4(9) . . ?
C24 C25 C20 121.7(9) . . ?
N4 C26 C27 122.3(10) . . ?
N4 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C32 C27 C28 120.1(10) . . ?
C32 C27 C26 118.7(10) . . ?
C28 C27 C26 121.1(9) . . ?
C29 C28 C27 121.0(10) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 117.8(10) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
F2 C30 C31 118.8(10) . . ?
F2 C30 C29 118.9(10) . . ?
C31 C30 C29 122.3(10) . . ?
C30 C31 C32 118.5(10) . . ?
C30 C31 H31A 120.8 . . ?
C32 C31 H31A 120.8 . . ?
C27 C32 C31 120.2(11) . . ?
C27 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
N5 C33 C34 123.6(12) . . ?
N5 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
C35 C34 C33 118.3(11) . . ?
C35 C34 H34A 120.8 . . ?
C33 C34 H34A 120.8 . . ?
C34 C35 C36 121.4(11) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C37 125.9(10) . . ?
C35 C36 C41 115.2(10) . . ?
C37 C36 C41 118.8(10) . . ?
C38 C37 C36 121.1(10) . . ?
C38 C37 N6 122.8(10) . . ?
C36 C37 N6 116.2(10) . . ?
C37 C38 C39 120.0(11) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 122.5(10) . . ?
C40 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
O3 C40 C39 125.8(9) . . ?
O3 C40 C41 117.1(9) . . ?
C39 C40 C41 117.0(9) . . ?
N5 C41 C36 123.8(9) . . ?
N5 C41 C40 115.8(8) . . ?
C36 C41 C40 120.5(9) . . ?
N6 C42 C43 125(2) . . ?
N6 C42 H42A 118.3 . . ?
C43 C42 H42A 116.2 . . ?
C44 C43 C42 125(3) . . ?
C44 C43 C48 119(2) . . ?
C42 C43 C48 116(3) . . ?
C45 C44 C43 122(3) . . ?
C45 C44 C44 126(3) . 4_656 ?
C43 C44 C44 108(3) . 4_656 ?
C45 C44 H44A 114.2 . . ?
C43 C44 H44A 124.1 . . ?
C44 C44 H44A 23.4 4_656 . ?
C44 C45 C46 119(3) . . ?
C44 C45 H45A 121.8 . . ?
C46 C45 H45A 119.4 . . ?
F3 C46 C45 119(3) . . ?
F3 C46 C47 116(3) . . ?
C45 C46 C47 125(3) . . ?
C48 C47 C46 118(3) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 121.4 . . ?
C47 C48 C43 117(3) . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 122.1 . . ?
N6 C42' C43' 123.8(16) . . ?
N6 C42' H42B 117.7 . . ?
C43' C42' H42B 118.4 . . ?
C44' C43' C48' 122.0(18) . . ?
C44' C43' C42' 116.9(16) . . ?
C48' C43' C42' 121.0(18) . . ?
C43' C44' C45' 117.2(18) . . ?
C43' C44' H44B 120.7 . . ?
C45' C44' H44B 121.9 . . ?
C46' C45' C44' 120(2) . . ?
C46' C45' H45B 120.8 . . ?
C44' C45' H45B 119.5 . . ?
C45' C46' C47' 124(2) . . ?
C45' C46' F3' 117(2) . . ?
C47' C46' F3' 118.3(19) . . ?
C46' C47' C48' 117(2) . . ?
C46' C47' H47B 122.2 . . ?
C48' C47' H47B 120.9 . . ?
C43' C48' C47' 120(2) . . ?
C43' C48' H48B 118.7 . . ?
C47' C48' H48B 121.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 125.0(9) . . ?
O4 C50 C49 117.1(10) . . ?
C51 C50 C49 117.9(9) . . ?
C52 C51 C50 123.4(9) . . ?
C52 C51 H51A 118.3 . . ?
C50 C51 H51A 118.3 . . ?
O5 C52 C51 124.9(10) . . ?
O5 C52 C53 115.9(10) . . ?
C51 C52 C53 119.2(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 124.3(10) . . ?
O6 C55 C54 115.6(10) . . ?
C56 C55 C54 120.0(10) . . ?
C55 C56 C57 125.7(10) . . ?
C55 C56 H56A 117.2 . . ?
C57 C56 H56A 117.2 . . ?
O7 C57 C56 124.8(10) . . ?
O7 C57 C58 115.7(10) . . ?
C56 C57 C58 119.5(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -2.3(14) . . . . ?
Gd1 N1 C1 C2 160.4(7) . . . . ?
N1 C1 C2 C3 -3.6(15) . . . . ?
C1 C2 C3 C4 6.7(15) . . . . ?
C2 C3 C4 C9 -4.1(14) . . . . ?
C2 C3 C4 C5 178.3(9) . . . . ?
C10 N2 C5 C6 -29.0(15) . . . . ?
C10 N2 C5 C4 153.8(9) . . . . ?
C9 C4 C5 N2 -177.5(8) . . . . ?
C3 C4 C5 N2 0.0(14) . . . . ?
C9 C4 C5 C6 5.0(14) . . . . ?
C3 C4 C5 C6 -177.5(9) . . . . ?
N2 C5 C6 C7 -178.2(9) . . . . ?
C4 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 -2.7(15) . . . . ?
Gd1 O1 C8 C7 154.5(7) . . . . ?
Gd2 O1 C8 C7 -60.1(12) . . . . ?
Gd1 O1 C8 C9 -27.6(10) . . . . ?
Gd2 O1 C8 C9 117.8(8) . . . . ?
C6 C7 C8 O1 -179.9(8) . . . . ?
C6 C7 C8 C9 2.1(14) . . . . ?
C1 N1 C9 C4 5.0(13) . . . . ?
Gd1 N1 C9 C4 -160.3(7) . . . . ?
C1 N1 C9 C8 -173.5(8) . . . . ?
Gd1 N1 C9 C8 21.2(10) . . . . ?
C5 C4 C9 N1 175.8(8) . . . . ?
C3 C4 C9 N1 -1.7(14) . . . . ?
C5 C4 C9 C8 -5.7(14) . . . . ?
C3 C4 C9 C8 176.7(8) . . . . ?
O1 C8 C9 N1 2.5(12) . . . . ?
C7 C8 C9 N1 -179.4(8) . . . . ?
O1 C8 C9 C4 -176.0(8) . . . . ?
C7 C8 C9 C4 2.1(13) . . . . ?
C5 N2 C10 C11 -179.9(9) . . . . ?
N2 C10 C11 C12 -2.8(16) . . . . ?
N2 C10 C11 C16 174.6(9) . . . . ?
C16 C11 C12 C13 -0.5(17) . . . . ?
C10 C11 C12 C13 177.0(10) . . . . ?
C11 C12 C13 C14 0.9(18) . . . . ?
C12 C13 C14 C15 -0.1(18) . . . . ?
C12 C13 C14 F1 177.2(10) . . . . ?
C13 C14 C15 C16 -1.1(17) . . . . ?
F1 C14 C15 C16 -178.4(9) . . . . ?
C14 C15 C16 C11 1.5(15) . . . . ?
C12 C11 C16 C15 -0.7(15) . . . . ?
C10 C11 C16 C15 -178.2(9) . . . . ?
C25 N3 C17 C18 -2.2(15) . . . . ?
Gd2 N3 C17 C18 -164.6(8) . . . . ?
N3 C17 C18 C19 5.3(16) . . . . ?
C17 C18 C19 C20 -3.3(15) . . . . ?
C18 C19 C20 C25 -1.4(14) . . . . ?
C18 C19 C20 C21 178.0(9) . . . . ?
C26 N4 C21 C22 27.5(14) . . . . ?
C26 N4 C21 C20 -149.1(9) . . . . ?
C19 C20 C21 C22 174.8(9) . . . . ?
C25 C20 C21 C22 -5.8(13) . . . . ?
C19 C20 C21 N4 -8.3(13) . . . . ?
C25 C20 C21 N4 171.1(8) . . . . ?
N4 C21 C22 C23 -174.5(9) . . . . ?
C20 C21 C22 C23 2.0(14) . . . . ?
C21 C22 C23 C24 3.6(14) . . . . ?
Gd2 O2 C24 C23 -159.9(7) . . . . ?
Gd1 O2 C24 C23 1.8(15) 5_757 . . . ?
Gd2 O2 C24 C25 22.7(10) . . . . ?
Gd1 O2 C24 C25 -175.5(7) 5_757 . . . ?
C22 C23 C24 O2 177.7(8) . . . . ?
C22 C23 C24 C25 -5.0(14) . . . . ?
C17 N3 C25 C24 177.9(9) . . . . ?
Gd2 N3 C25 C24 -17.0(10) . . . . ?
C17 N3 C25 C20 -2.7(14) . . . . ?
Gd2 N3 C25 C20 162.3(7) . . . . ?
O2 C24 C25 N3 -2.2(13) . . . . ?
C23 C24 C25 N3 -179.7(8) . . . . ?
O2 C24 C25 C20 178.4(8) . . . . ?
C23 C24 C25 C20 0.9(14) . . . . ?
C19 C20 C25 N3 4.5(14) . . . . ?
C21 C20 C25 N3 -174.9(8) . . . . ?
C19 C20 C25 C24 -176.2(9) . . . . ?
C21 C20 C25 C24 4.4(14) . . . . ?
C21 N4 C26 C27 177.1(9) . . . . ?
N4 C26 C27 C32 -174.6(9) . . . . ?
N4 C26 C27 C28 3.3(15) . . . . ?
C32 C27 C28 C29 0.0(15) . . . . ?
C26 C27 C28 C29 -177.9(9) . . . . ?
C27 C28 C29 C30 2.7(15) . . . . ?
C28 C29 C30 F2 176.9(9) . . . . ?
C28 C29 C30 C31 -3.8(16) . . . . ?
F2 C30 C31 C32 -178.7(10) . . . . ?
C29 C30 C31 C32 2.1(17) . . . . ?
C28 C27 C32 C31 -1.8(15) . . . . ?
C26 C27 C32 C31 176.2(10) . . . . ?
C30 C31 C32 C27 0.8(16) . . . . ?
C41 N5 C33 C34 3.6(15) . . . . ?
Gd2 N5 C33 C34 163.7(8) . . . . ?
N5 C33 C34 C35 -7.4(17) . . . . ?
C33 C34 C35 C36 5.8(17) . . . . ?
C34 C35 C36 C37 176.7(11) . . . . ?
C34 C35 C36 C41 -1.0(16) . . . . ?
C35 C36 C37 C38 -175.0(11) . . . . ?
C41 C36 C37 C38 2.6(16) . . . . ?
C35 C36 C37 N6 3.4(16) . . . . ?
C41 C36 C37 N6 -179.0(9) . . . . ?
C42' N6 C37 C38 -40(2) . . . . ?
C42 N6 C37 C38 21(2) . . . . ?
C42' N6 C37 C36 141.3(16) . . . . ?
C42 N6 C37 C36 -157.6(18) . . . . ?
C36 C37 C38 C39 -0.1(16) . . . . ?
N6 C37 C38 C39 -178.4(10) . . . . ?
C37 C38 C39 C40 -2.6(16) . . . . ?
Gd1 O3 C40 C39 -7.9(16) 5_757 . . . ?
Gd2 O3 C40 C39 159.0(8) . . . . ?
Gd1 O3 C40 C41 173.5(6) 5_757 . . . ?
Gd2 O3 C40 C41 -19.6(11) . . . . ?
C38 C39 C40 O3 -176.0(9) . . . . ?
C38 C39 C40 C41 2.6(15) . . . . ?
C33 N5 C41 C36 1.7(14) . . . . ?
Gd2 N5 C41 C36 -160.8(8) . . . . ?
C33 N5 C41 C40 -176.7(9) . . . . ?
Gd2 N5 C41 C40 20.8(10) . . . . ?
C35 C36 C41 N5 -3.0(15) . . . . ?
C37 C36 C41 N5 179.1(9) . . . . ?
C35 C36 C41 C40 175.3(9) . . . . ?
C37 C36 C41 C40 -2.5(14) . . . . ?
O3 C40 C41 N5 -2.8(13) . . . . ?
C39 C40 C41 N5 178.5(8) . . . . ?
O3 C40 C41 C36 178.7(9) . . . . ?
C39 C40 C41 C36 0.0(14) . . . . ?
C37 N6 C42 C43 -176(2) . . . . ?
N6 C42 C43 C44 -170(3) . . . . ?
N6 C42 C43 C48 11(4) . . . . ?
C42 C43 C44 C45 176(3) . . . . ?
C48 C43 C44 C45 -5(5) . . . . ?
C42 C43 C44 C44 18(4) . . . 4_656 ?
C48 C43 C44 C44 -163(3) . . . 4_656 ?
C43 C44 C45 C46 6(5) . . . . ?
C44 C44 C45 C46 160(2) 4_656 . . . ?
C44 C45 C46 F3 177(3) . . . . ?
C44 C45 C46 C47 -6(5) . . . . ?
F3 C46 C47 C48 -178(3) . . . . ?
C45 C46 C47 C48 5(6) . . . . ?
C46 C47 C48 C43 -4(5) . . . . ?
C44 C43 C48 C47 4(5) . . . . ?
C42 C43 C48 C47 -177(3) . . . . ?
C37 N6 C42' C43' 173.6(16) . . . . ?
N6 C42' C43' C44' -171(2) . . . . ?
N6 C42' C43' C48' 6(3) . . . . ?
C48' C43' C44' C45' -1(3) . . . . ?
C42' C43' C44' C45' 176.3(18) . . . . ?
C43' C44' C45' C46' 4(3) . . . . ?
C44' C45' C46' C47' -6(4) . . . . ?
C44' C45' C46' F3' -178.6(19) . . . . ?
C45' C46' C47' C48' 4(4) . . . . ?
F3' C46' C47' C48' 177(2) . . . . ?
C44' C43' C48' C47' -1(4) . . . . ?
C42' C43' C48' C47' -178(2) . . . . ?
C46' C47' C48' C43' -1(4) . . . . ?
Gd1 O4 C50 C51 13.7(16) . . . . ?
Gd1 O4 C50 C49 -167.0(8) . . . . ?
O4 C50 C51 C52 4.1(17) . . . . ?
C49 C50 C51 C52 -175.1(11) . . . . ?
Gd1 O5 C52 C51 -24.3(17) . . . . ?
Gd1 O5 C52 C53 156.7(8) . . . . ?
C50 C51 C52 O5 1.0(18) . . . . ?
C50 C51 C52 C53 179.9(11) . . . . ?
Gd2 O6 C55 C56 16.1(16) . . . . ?
Gd2 O6 C55 C54 -165.4(8) . . . . ?
O6 C55 C56 C57 4.6(18) . . . . ?
C54 C55 C56 C57 -173.8(11) . . . . ?
Gd2 O7 C57 C56 -7.2(15) . . . . ?
Gd2 O7 C57 C58 172.4(7) . . . . ?
C55 C56 C57 O7 -9.1(17) . . . . ?
C55 C56 C57 C58 171.2(11) . . . . ?

_refine_diff_density_max         2.027
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.273



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1401354'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 F6 Lu4 N12 O16'
_chemical_formula_weight         2721.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.318(3)
_cell_length_b                   26.201(5)
_cell_length_c                   30.477(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11434(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    22925
_cell_measurement_theta_min      1.5714
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             5344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.500
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5409
_exptl_absorpt_correction_T_max  0.6785
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84079
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10068
_reflns_number_gt                9056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+39.6568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10068
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
TB1 Lu 1.11192(2) 0.03381(2) 1.00927(2) 0.02132(10) Uani 1 1 d . . . . .
TB2 Lu 0.94460(2) 0.06293(2) 0.91740(2) 0.02301(11) Uani 1 1 d . . . . .
F1 F 1.0683(3) 0.50898(17) 1.13463(17) 0.0469(12) Uani 1 1 d . . . . .
F2 F 0.7906(4) 0.44289(18) 1.17699(16) 0.0505(13) Uani 1 1 d . . . . .
O1 O 1.0541(3) 0.09945(17) 0.96595(14) 0.0229(10) Uani 1 1 d . . . . .
O2 O 0.8658(3) 0.05590(17) 0.98214(15) 0.0236(10) Uani 1 1 d . . . . .
O3 O 0.8487(3) -0.00988(18) 0.91935(15) 0.0268(11) Uani 1 1 d . . . . .
O4 O 1.2350(3) 0.0875(2) 1.01916(16) 0.0304(11) Uani 1 1 d . . . . .
O5 O 1.2180(3) 0.01386(19) 0.95707(16) 0.0316(11) Uani 1 1 d . . . . .
O6 O 1.0224(3) 0.01360(19) 0.86805(15) 0.0287(11) Uani 1 1 d . . . . .
O7 O 1.0066(3) 0.11914(19) 0.86967(15) 0.0295(11) Uani 1 1 d . . . . .
O8 O 0.9817(3) -0.00128(17) 1.04353(14) 0.0217(10) Uani 1 1 d . . . . .
H8 H 0.9486 0.0238 1.0627 0.026 Uiso 1 1 calc R U . . .
N1 N 1.0458(4) 0.1046(2) 1.05310(18) 0.0224(12) Uani 1 1 d . . . . .
N2 N 1.0431(4) 0.2889(2) 1.0511(2) 0.0298(14) Uani 1 1 d . . . . .
N3 N 0.8580(4) 0.1416(2) 0.93458(18) 0.0252(12) Uani 1 1 d . . . . .
N4 N 0.7766(4) 0.2408(2) 1.0629(2) 0.0303(13) Uani 1 1 d . . . . .
N5 N 0.8318(4) 0.0566(2) 0.85504(19) 0.0302(14) Uani 1 1 d . . . . .
N6 N 0.6844(5) -0.0734(3) 0.7631(2) 0.0455(18) Uani 1 1 d D . . . .
C1 C 1.0313(5) 0.1065(3) 1.0959(2) 0.0258(15) Uani 1 1 d . . . . .
H1A H 1.0276 0.0752 1.1115 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0211(5) 0.1516(3) 1.1197(2) 0.0297(16) Uani 1 1 d . . . . .
H2A H 1.0096 0.1505 1.1504 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0278(5) 0.1978(3) 1.0982(2) 0.0302(16) Uani 1 1 d . . . . .
H3A H 1.0236 0.2290 1.1139 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0412(5) 0.1975(3) 1.0518(2) 0.0245(15) Uani 1 1 d . . . . .
C5 C 1.0470(5) 0.2434(3) 1.0268(2) 0.0279(15) Uani 1 1 d . . . . .
C6 C 1.0537(5) 0.2387(3) 0.9820(2) 0.0285(16) Uani 1 1 d . . . . .
H6A H 1.0561 0.2688 0.9647 0.034 Uiso 1 1 calc R U . . .
C7 C 1.0570(5) 0.1914(3) 0.9610(2) 0.0284(16) Uani 1 1 d . . . . .
H7A H 1.0617 0.1904 0.9299 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0538(5) 0.1465(3) 0.9839(2) 0.0249(15) Uani 1 1 d . . . . .
C9 C 1.0480(4) 0.1497(3) 1.0310(2) 0.0244(15) Uani 1 1 d . . . . .
C10 C 1.0803(5) 0.3299(3) 1.0366(2) 0.0285(16) Uani 1 1 d . . . . .
H10A H 1.1114 0.3296 1.0091 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0754(5) 0.3774(3) 1.0621(2) 0.0270(15) Uani 1 1 d . . . . .
C12 C 1.0243(5) 0.3800(3) 1.1008(3) 0.0345(17) Uani 1 1 d . . . . .
H12A H 0.9894 0.3511 1.1101 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0231(6) 0.4235(3) 1.1258(3) 0.0399(19) Uani 1 1 d . . . . .
H13A H 0.9892 0.4249 1.1526 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0721(6) 0.4648(3) 1.1110(3) 0.0350(18) Uani 1 1 d . . . . .
C15 C 1.1217(5) 0.4647(3) 1.0728(3) 0.0371(19) Uani 1 1 d . . . . .
H15A H 1.1546 0.4943 1.0636 0.045 Uiso 1 1 calc R U . . .
C16 C 1.1233(5) 0.4205(3) 1.0477(3) 0.0318(17) Uani 1 1 d . . . . .
H16A H 1.1568 0.4197 1.0208 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8506(5) 0.1831(3) 0.9107(2) 0.0320(17) Uani 1 1 d . . . . .
H17A H 0.8679 0.1814 0.8806 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8184(6) 0.2299(3) 0.9273(2) 0.0348(17) Uani 1 1 d . . . . .
H18A H 0.8110 0.2586 0.9085 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7981(5) 0.2336(3) 0.9710(3) 0.0323(17) Uani 1 1 d . . . . .
H19A H 0.7776 0.2650 0.9831 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8077(5) 0.1905(3) 0.9976(2) 0.0263(15) Uani 1 1 d . . . . .
C21 C 0.7929(5) 0.1918(3) 1.0445(2) 0.0260(15) Uani 1 1 d . . . . .
C22 C 0.7964(5) 0.1474(3) 1.0673(2) 0.0284(16) Uani 1 1 d . . . . .
H22A H 0.7832 0.1480 1.0979 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8189(5) 0.1002(3) 1.0472(2) 0.0277(15) Uani 1 1 d . . . . .
H23A H 0.8188 0.0698 1.0641 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8411(5) 0.0981(3) 1.0030(2) 0.0221(14) Uani 1 1 d . . . . .
C25 C 0.8342(5) 0.1442(3) 0.9783(2) 0.0233(14) Uani 1 1 d . . . . .
C26 C 0.8053(5) 0.2497(3) 1.1017(2) 0.0320(17) Uani 1 1 d . . . . .
H26A H 0.8333 0.2228 1.1180 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7961(5) 0.3002(3) 1.1220(2) 0.0303(16) Uani 1 1 d . . . . .
C28 C 0.7538(5) 0.3409(3) 1.0999(2) 0.0323(17) Uani 1 1 d . . . . .
H28A H 0.7272 0.3355 1.0718 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7505(6) 0.3886(3) 1.1186(2) 0.0334(17) Uani 1 1 d . . . . .
H29A H 0.7212 0.4162 1.1038 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7901(6) 0.3954(3) 1.1589(3) 0.0385(19) Uani 1 1 d . . . . .
C31 C 0.8314(6) 0.3566(3) 1.1820(3) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.8577 0.3628 1.2101 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8342(6) 0.3080(3) 1.1637(2) 0.0361(18) Uani 1 1 d . . . . .
H32A H 0.8616 0.2804 1.1794 0.043 Uiso 1 1 calc R U . . .
C33 C 0.8185(6) 0.0891(3) 0.8227(2) 0.0387(19) Uani 1 1 d . . . . .
H33A H 0.8421 0.1227 0.8264 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7725(6) 0.0784(3) 0.7836(3) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.7609 0.1046 0.7628 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7446(6) 0.0297(3) 0.7757(3) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.7187 0.0209 0.7481 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7542(5) -0.0077(3) 0.8087(2) 0.0351(18) Uani 1 1 d . . . . .
C37 C 0.7243(6) -0.0590(3) 0.8039(3) 0.0406(19) Uani 1 1 d . . . . .
C38 C 0.7325(6) -0.0919(3) 0.8392(3) 0.0407(19) Uani 1 1 d . . . . .
H38A H 0.7105 -0.1259 0.8362 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7721(5) -0.0766(3) 0.8791(2) 0.0336(17) Uani 1 1 d . . . . .
H39A H 0.7756 -0.1000 0.9028 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8068(5) -0.0267(3) 0.8841(2) 0.0280(16) Uani 1 1 d . . . . .
C41 C 0.7970(5) 0.0074(3) 0.8482(2) 0.0296(16) Uani 1 1 d . . . . .
F3 F 0.4696(17) -0.1926(10) 0.6099(8) 0.083(8) Uani 0.418(10) 1 d . U P A 1
C42 C 0.6337(12) -0.1140(5) 0.7626(5) 0.032(4) Uani 0.418(10) 1 d D U P A 1
H42A H 0.6197 -0.1297 0.7900 0.038 Uiso 0.418(10) 1 d R U P A 1
C43 C 0.5890(14) -0.1352(7) 0.7226(5) 0.037(5) Uani 0.418(10) 1 d D U P A 1
C44 C 0.5286(15) -0.1766(8) 0.7234(7) 0.046(5) Uani 0.418(10) 1 d . U P A 1
H44A H 0.5002 -0.1902 0.7499 0.055 Uiso 0.836(19) 2 d R U P A 1
C45 C 0.4848(16) -0.1941(8) 0.6857(7) 0.047(5) Uani 0.418(10) 1 d . U P A 1
H45A H 0.4347 -0.2186 0.6867 0.056 Uiso 0.418(10) 1 d R U P A 1
C46 C 0.5112(19) -0.1738(9) 0.6477(8) 0.045(6) Uani 0.418(10) 1 d . U P A 1
C47 C 0.581(2) -0.1379(14) 0.6434(11) 0.065(9) Uani 0.418(10) 1 d . U P A 1
H47A H 0.5905 -0.1214 0.6159 0.078 Uiso 0.418(10) 1 d R U P A 1
C48 C 0.616(2) -0.1152(13) 0.6808(13) 0.056(10) Uani 0.418(10) 1 d . U P A 1
H48A H 0.6707 -0.0937 0.6781 0.067 Uiso 0.418(10) 1 d R U P A 1
F3' F 0.5106(11) -0.1846(6) 0.5991(5) 0.064(4) Uani 0.582(10) 1 d . U P A 2
C42' C 0.6989(12) -0.1159(5) 0.7457(5) 0.053(4) Uani 0.582(10) 1 d D U P A 2
H42B H 0.7413 -0.1390 0.7599 0.064 Uiso 0.582(10) 1 d R U P A 2
C43' C 0.6519(12) -0.1317(6) 0.7050(5) 0.044(4) Uani 0.582(10) 1 d D U P A 2
C44' C 0.6616(13) -0.1807(6) 0.6932(5) 0.056(4) Uani 0.582(10) 1 d . U P A 2
H44B H 0.7014 -0.2028 0.7100 0.067 Uiso 0.582(10) 1 d R U P A 2
C45' C 0.6150(11) -0.1997(6) 0.6566(5) 0.049(4) Uani 0.582(10) 1 d . U P A 2
H45B H 0.6222 -0.2349 0.6478 0.059 Uiso 0.582(10) 1 d R U P A 2
C46' C 0.5576(14) -0.1669(7) 0.6343(5) 0.044(4) Uani 0.582(10) 1 d . U P A 2
C47' C 0.5472(12) -0.1183(7) 0.6450(5) 0.040(4) Uani 0.582(10) 1 d . U P A 2
H47B H 0.5034 -0.0970 0.6297 0.048 Uiso 0.582(10) 1 d R U P A 2
C48' C 0.5936(14) -0.0998(8) 0.6813(7) 0.040(5) Uani 0.582(10) 1 d . U P A 2
H48B H 0.5896 -0.0644 0.6896 0.048 Uiso 0.582(10) 1 d R U P A 2
C49 C 1.3823(6) 0.1266(4) 1.0282(4) 0.056(3) Uani 1 1 d . . . . .
H49A H 1.3548 0.1387 1.0557 0.085 Uiso 1 1 calc R U . . .
H49B H 1.3893 0.1553 1.0078 0.085 Uiso 1 1 calc R U . . .
H49C H 1.4437 0.1116 1.0341 0.085 Uiso 1 1 calc R U . . .
C50 C 1.3199(5) 0.0870(3) 1.0081(2) 0.0339(17) Uani 1 1 d . . . . .
C51 C 1.3589(6) 0.0522(3) 0.9787(3) 0.0389(19) Uani 1 1 d . . . . .
H51A H 1.4248 0.0516 0.9752 0.047 Uiso 1 1 calc R U . . .
C52 C 1.3048(5) 0.0181(3) 0.9541(3) 0.0352(18) Uani 1 1 d . . . . .
C53 C 1.3540(7) -0.0154(4) 0.9201(4) 0.061(3) Uani 1 1 d . . . . .
H53A H 1.3484 -0.0513 0.9287 0.092 Uiso 1 1 calc R U . . .
H53B H 1.4201 -0.0060 0.9186 0.092 Uiso 1 1 calc R U . . .
H53C H 1.3249 -0.0104 0.8913 0.092 Uiso 1 1 calc R U . . .
C54 C 1.0826(8) -0.0255(4) 0.8042(3) 0.062(3) Uani 1 1 d . . . . .
H54A H 1.0326 -0.0511 0.8047 0.093 Uiso 1 1 calc R U . . .
H54B H 1.1387 -0.0398 0.8180 0.093 Uiso 1 1 calc R U . . .
H54C H 1.0966 -0.0162 0.7738 0.093 Uiso 1 1 calc R U . . .
C55 C 1.0515(5) 0.0215(3) 0.8293(2) 0.0325(17) Uani 1 1 d . . . . .
C56 C 1.0583(5) 0.0693(3) 0.8097(3) 0.0363(19) Uani 1 1 d . . . . .
H56A H 1.0765 0.0707 0.7797 0.044 Uiso 1 1 calc R U . . .
C57 C 1.0403(5) 0.1156(3) 0.8311(2) 0.0308(17) Uani 1 1 d . . . . .
C58 C 1.0617(6) 0.1655(3) 0.8080(3) 0.041(2) Uani 1 1 d . . . . .
H58A H 1.0046 0.1860 0.8059 0.062 Uiso 1 1 calc R U . . .
H58B H 1.0854 0.1584 0.7784 0.062 Uiso 1 1 calc R U . . .
H58C H 1.1089 0.1844 0.8246 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TB1 O5 2.261(5) . ?
TB1 O8 2.261(4) 5_757 ?
TB1 O4 2.275(5) . ?
TB1 O1 2.321(4) . ?
TB1 O8 2.326(4) . ?
TB1 O3 2.333(5) 5_757 ?
TB1 O2 2.387(5) 5_757 ?
TB1 N1 2.474(6) . ?
TB1 TB2 3.4749(6) 5_757 ?
TB1 TB1 3.7056(8) 5_757 ?
TB1 TB2 3.7632(7) . ?
TB2 O7 2.253(5) . ?
TB2 O8 2.267(4) 5_757 ?
TB2 O6 2.275(5) . ?
TB2 O2 2.281(4) . ?
TB2 O3 2.351(5) . ?
TB2 O1 2.359(4) . ?
TB2 N3 2.461(6) . ?
TB2 N5 2.499(6) . ?
TB2 TB1 3.4749(6) 5_757 ?
F1 C14 1.364(8) . ?
F2 C30 1.360(8) . ?
O1 C8 1.348(8) . ?
O2 C24 1.324(8) . ?
O2 TB1 2.387(5) 5_757 ?
O3 C40 1.307(8) . ?
O3 TB1 2.333(5) 5_757 ?
O4 C50 1.260(9) . ?
O5 C52 1.251(9) . ?
O6 C55 1.269(9) . ?
O7 C57 1.273(8) . ?
O8 TB1 2.261(4) 5_757 ?
O8 TB2 2.267(4) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.323(9) . ?
N1 C9 1.361(9) . ?
N2 C10 1.278(9) . ?
N2 C5 1.404(9) . ?
N3 C17 1.314(9) . ?
N3 C25 1.376(8) . ?
N4 C26 1.273(10) . ?
N4 C21 1.421(9) . ?
N5 C33 1.317(10) . ?
N5 C41 1.399(10) . ?
N6 C42' 1.252(9) . ?
N6 C42 1.289(9) . ?
N6 C37 1.417(10) . ?
C1 C2 1.393(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.428(10) . ?
C3 H3A 0.9500 . ?
C4 C9 1.405(10) . ?
C4 C5 1.426(10) . ?
C5 C6 1.374(10) . ?
C6 C7 1.395(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.441(10) . ?
C10 C11 1.469(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(11) . ?
C11 C16 1.392(10) . ?
C12 C13 1.372(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.366(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.364(12) . ?
C15 C16 1.388(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.405(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.366(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(10) . ?
C19 H19A 0.9500 . ?
C20 C25 1.402(10) . ?
C20 C21 1.446(9) . ?
C21 C22 1.356(10) . ?
C22 C23 1.418(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.427(10) . ?
C26 C27 1.468(10) . ?
C26 H26A 0.9500 . ?
C27 C32 1.397(10) . ?
C27 C28 1.399(11) . ?
C28 C29 1.374(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.364(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.372(12) . ?
C31 C32 1.390(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.359(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.410(11) . ?
C35 H35A 0.9500 . ?
C36 C41 1.407(10) . ?
C36 C37 1.419(12) . ?
C37 C38 1.383(12) . ?
C38 C39 1.402(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.406(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.419(10) . ?
F3 C46 1.39(3) . ?
C42 C43 1.484(10) . ?
C42 H42A 0.9511 . ?
C43 C44 1.39(3) . ?
C43 C48 1.43(4) . ?
C44 C45 1.39(3) . ?
C44 C44 1.82(4) 3_656 ?
C44 H44A 0.9722 . ?
C45 C46 1.33(3) . ?
C45 H45A 0.9642 . ?
C46 C47 1.38(4) . ?
C47 C48 1.38(5) . ?
C47 H47A 0.9513 . ?
C48 H48A 0.9636 . ?
F3' C46' 1.35(2) . ?
C42' C43' 1.472(9) . ?
C42' H42B 0.9608 . ?
C43' C44' 1.34(2) . ?
C43' C48' 1.38(3) . ?
C44' C45' 1.39(2) . ?
C44' H44B 0.9595 . ?
C45' C46' 1.37(2) . ?
C45' H45B 0.9654 . ?
C46' C47' 1.32(3) . ?
C47' C48' 1.38(2) . ?
C47' H47B 0.9600 . ?
C48' H48B 0.9656 . ?
C49 C50 1.500(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.396(11) . ?
C51 C52 1.400(12) . ?
C51 H51A 0.9500 . ?
C52 C53 1.529(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.517(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.393(11) . ?
C56 C57 1.401(11) . ?
C56 H56A 0.9500 . ?
C57 C58 1.517(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 TB1 O8 79.08(17) . 5_757 ?
O5 TB1 O4 73.47(18) . . ?
O8 TB1 O4 141.88(17) 5_757 . ?
O5 TB1 O1 90.61(17) . . ?
O8 TB1 O1 70.31(16) 5_757 . ?
O4 TB1 O1 83.90(17) . . ?
O5 TB1 O8 139.72(17) . . ?
O8 TB1 O8 72.25(17) 5_757 . ?
O4 TB1 O8 143.70(16) . . ?
O1 TB1 O8 105.22(16) . . ?
O5 TB1 O3 115.57(18) . 5_757 ?
O8 TB1 O3 134.86(16) 5_757 5_757 ?
O4 TB1 O3 81.69(17) . 5_757 ?
O1 TB1 O3 144.66(16) . 5_757 ?
O8 TB1 O3 70.66(16) . 5_757 ?
O5 TB1 O2 76.09(17) . 5_757 ?
O8 TB1 O2 77.64(16) 5_757 5_757 ?
O4 TB1 O2 119.38(18) . 5_757 ?
O1 TB1 O2 147.13(16) . 5_757 ?
O8 TB1 O2 70.65(16) . 5_757 ?
O3 TB1 O2 66.47(16) 5_757 5_757 ?
O5 TB1 N1 144.12(18) . . ?
O8 TB1 N1 116.11(17) 5_757 . ?
O4 TB1 N1 76.20(18) . . ?
O1 TB1 N1 67.36(17) . . ?
O8 TB1 N1 75.38(17) . . ?
O3 TB1 N1 77.90(17) 5_757 . ?
O2 TB1 N1 136.93(17) 5_757 . ?
O5 TB1 TB2 116.13(13) . 5_757 ?
O8 TB1 TB2 92.56(11) 5_757 5_757 ?
O4 TB1 TB2 123.10(13) . 5_757 ?
O1 TB1 TB2 145.43(11) . 5_757 ?
O8 TB1 TB2 40.21(11) . 5_757 ?
O3 TB1 TB2 42.31(12) 5_757 5_757 ?
O2 TB1 TB2 40.73(11) 5_757 5_757 ?
N1 TB1 TB2 96.35(13) . 5_757 ?
O5 TB1 TB1 111.31(13) . 5_757 ?
O8 TB1 TB1 36.72(11) 5_757 5_757 ?
O4 TB1 TB1 170.39(13) . 5_757 ?
O1 TB1 TB1 87.66(11) . 5_757 ?
O8 TB1 TB1 35.54(10) . 5_757 ?
O3 TB1 TB1 102.86(12) 5_757 5_757 ?
O2 TB1 TB1 70.21(12) 5_757 5_757 ?
N1 TB1 TB1 96.32(13) . 5_757 ?
TB2 TB1 TB1 63.117(11) 5_757 5_757 ?
O5 TB1 TB2 87.20(13) . . ?
O8 TB1 TB2 33.85(11) 5_757 . ?
O4 TB1 TB2 117.81(13) . . ?
O1 TB1 TB2 36.82(11) . . ?
O8 TB1 TB2 84.48(11) . . ?
O3 TB1 TB2 154.42(12) 5_757 . ?
O2 TB1 TB2 111.49(11) 5_757 . ?
N1 TB1 TB2 90.35(12) . . ?
TB2 TB1 TB2 118.565(13) 5_757 . ?
TB1 TB1 TB2 55.448(12) 5_757 . ?
O7 TB2 O8 128.43(17) . 5_757 ?
O7 TB2 O6 75.61(18) . . ?
O8 TB2 O6 73.42(16) 5_757 . ?
O7 TB2 O2 143.77(17) . . ?
O8 TB2 O2 73.63(16) 5_757 . ?
O6 TB2 O2 140.23(17) . . ?
O7 TB2 O3 141.00(16) . . ?
O8 TB2 O3 71.35(16) 5_757 . ?
O6 TB2 O3 80.89(17) . . ?
O2 TB2 O3 67.89(16) . . ?
O7 TB2 O1 82.98(17) . . ?
O8 TB2 O1 69.52(15) 5_757 . ?
O6 TB2 O1 108.64(17) . . ?
O2 TB2 O1 79.57(16) . . ?
O3 TB2 O1 134.55(16) . . ?
O7 TB2 N3 77.80(18) . . ?
O8 TB2 N3 135.98(16) 5_757 . ?
O6 TB2 N3 149.68(18) . . ?
O2 TB2 N3 68.54(17) . . ?
O3 TB2 N3 112.32(19) . . ?
O1 TB2 N3 82.05(17) . . ?
O7 TB2 N5 78.87(19) . . ?
O8 TB2 N5 130.75(18) 5_757 . ?
O6 TB2 N5 77.05(19) . . ?
O2 TB2 N5 109.45(19) . . ?
O3 TB2 N5 65.68(18) . . ?
O1 TB2 N5 158.97(18) . . ?
N3 TB2 N5 83.80(19) . . ?
O7 TB2 TB1 169.78(13) . 5_757 ?
O8 TB2 TB1 41.48(11) 5_757 5_757 ?
O6 TB2 TB1 97.17(13) . 5_757 ?
O2 TB2 TB1 43.06(12) . 5_757 ?
O3 TB2 TB1 41.91(11) . 5_757 ?
O1 TB2 TB1 92.71(11) . 5_757 ?
N3 TB2 TB1 110.88(13) . 5_757 ?
N5 TB2 TB1 106.87(14) . 5_757 ?
O7 TB2 TB1 111.23(13) . . ?
O8 TB2 TB1 33.75(11) 5_757 . ?
O6 TB2 TB1 93.72(12) . . ?
O2 TB2 TB1 69.81(12) . . ?
O3 TB2 TB1 100.86(11) . . ?
O1 TB2 TB1 36.13(11) . . ?
N3 TB2 TB1 109.40(13) . . ?
N5 TB2 TB1 164.50(14) . . ?
TB1 TB2 TB1 61.436(13) 5_757 . ?
C8 O1 TB1 116.6(4) . . ?
C8 O1 TB2 128.6(4) . . ?
TB1 O1 TB2 107.06(18) . . ?
C24 O2 TB2 118.8(4) . . ?
C24 O2 TB1 143.6(4) . 5_757 ?
TB2 O2 TB1 96.22(16) . 5_757 ?
C40 O3 TB1 141.9(4) . 5_757 ?
C40 O3 TB2 121.4(4) . . ?
TB1 O3 TB2 95.78(17) 5_757 . ?
C50 O4 TB1 134.9(5) . . ?
C52 O5 TB1 134.3(5) . . ?
C55 O6 TB2 133.1(5) . . ?
C57 O7 TB2 134.2(5) . . ?
TB1 O8 TB2 112.40(18) 5_757 5_757 ?
TB1 O8 TB1 107.75(17) 5_757 . ?
TB2 O8 TB1 98.30(17) 5_757 . ?
TB1 O8 H8 112.5 5_757 . ?
TB2 O8 H8 112.5 5_757 . ?
TB1 O8 H8 112.5 . . ?
C1 N1 C9 117.3(6) . . ?
C1 N1 TB1 128.4(5) . . ?
C9 N1 TB1 112.1(4) . . ?
C10 N2 C5 121.0(6) . . ?
C17 N3 C25 118.4(6) . . ?
C17 N3 TB2 128.0(5) . . ?
C25 N3 TB2 111.8(4) . . ?
C26 N4 C21 118.7(6) . . ?
C33 N5 C41 115.7(6) . . ?
C33 N5 TB2 128.3(5) . . ?
C41 N5 TB2 113.9(4) . . ?
C42' N6 C37 122.8(9) . . ?
C42 N6 C37 117.2(9) . . ?
N1 C1 C2 124.2(7) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C9 C4 C5 120.4(6) . . ?
C9 C4 C3 117.5(6) . . ?
C5 C4 C3 122.1(6) . . ?
C6 C5 N2 127.1(7) . . ?
C6 C5 C4 117.2(6) . . ?
N2 C5 C4 115.7(6) . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
O1 C8 C7 125.3(6) . . ?
O1 C8 C9 117.3(6) . . ?
C7 C8 C9 117.4(6) . . ?
N1 C9 C4 123.3(6) . . ?
N1 C9 C8 116.3(6) . . ?
C4 C9 C8 120.4(6) . . ?
N2 C10 C11 120.7(7) . . ?
N2 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C16 119.1(7) . . ?
C12 C11 C10 121.0(7) . . ?
C16 C11 C10 119.9(7) . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 118.0(8) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C15 C14 F1 118.3(7) . . ?
C15 C14 C13 123.2(7) . . ?
F1 C14 C13 118.5(8) . . ?
C14 C15 C16 118.7(7) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C11 119.7(8) . . ?
C15 C16 H16A 120.1 . . ?
C11 C16 H16A 120.1 . . ?
N3 C17 C18 123.4(7) . . ?
N3 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C25 118.9(6) . . ?
C19 C20 C21 122.8(7) . . ?
C25 C20 C21 118.3(6) . . ?
C22 C21 N4 125.3(6) . . ?
C22 C21 C20 118.9(6) . . ?
N4 C21 C20 115.8(6) . . ?
C21 C22 C23 122.2(7) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
O2 C24 C23 124.3(6) . . ?
O2 C24 C25 118.1(6) . . ?
C23 C24 C25 117.6(6) . . ?
N3 C25 C20 121.0(6) . . ?
N3 C25 C24 116.9(6) . . ?
C20 C25 C24 122.0(6) . . ?
N4 C26 C27 121.9(7) . . ?
N4 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C32 C27 C28 119.7(7) . . ?
C32 C27 C26 118.7(7) . . ?
C28 C27 C26 121.5(7) . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 H29A 120.7 . . ?
C28 C29 H29A 120.7 . . ?
F2 C30 C29 119.2(8) . . ?
F2 C30 C31 117.9(7) . . ?
C29 C30 C31 122.9(7) . . ?
C30 C31 C32 119.2(8) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C31 C32 C27 119.1(8) . . ?
C31 C32 H32A 120.5 . . ?
C27 C32 H32A 120.5 . . ?
N5 C33 C34 125.4(8) . . ?
N5 C33 H33A 117.3 . . ?
C34 C33 H33A 117.3 . . ?
C35 C34 C33 118.7(8) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C41 C36 C35 117.2(7) . . ?
C41 C36 C37 119.1(7) . . ?
C35 C36 C37 123.7(7) . . ?
C38 C37 N6 123.4(8) . . ?
C38 C37 C36 118.9(7) . . ?
N6 C37 C36 117.7(7) . . ?
C37 C38 C39 122.1(8) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
O3 C40 C39 124.4(7) . . ?
O3 C40 C41 117.8(6) . . ?
C39 C40 C41 117.7(6) . . ?
N5 C41 C36 122.7(7) . . ?
N5 C41 C40 115.5(6) . . ?
C36 C41 C40 121.8(7) . . ?
N6 C42 C43 124.3(14) . . ?
N6 C42 H42A 117.7 . . ?
C43 C42 H42A 117.8 . . ?
C44 C43 C48 118(2) . . ?
C44 C43 C42 123.2(17) . . ?
C48 C43 C42 118(2) . . ?
C45 C44 C43 122(2) . . ?
C45 C44 C44 122(2) . 3_656 ?
C43 C44 C44 107.2(15) . 3_656 ?
C45 C44 H44A 112.3 . . ?
C43 C44 H44A 124.1 . . ?
C44 C44 H44A 21.5 3_656 . ?
C46 C45 C44 118(2) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 122.0 . . ?
C45 C46 C47 124(2) . . ?
C45 C46 F3 117(2) . . ?
C47 C46 F3 118(3) . . ?
C48 C47 C46 119(3) . . ?
C48 C47 H47A 118.5 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C43 118(3) . . ?
C47 C48 H48A 118.4 . . ?
C43 C48 H48A 120.8 . . ?
N6 C42' C43' 122.2(13) . . ?
N6 C42' H42B 118.3 . . ?
C43' C42' H42B 119.5 . . ?
C44' C43' C48' 120.1(14) . . ?
C44' C43' C42' 116.5(13) . . ?
C48' C43' C42' 123.2(14) . . ?
C43' C44' C45' 120.4(15) . . ?
C43' C44' H44B 119.9 . . ?
C45' C44' H44B 119.7 . . ?
C46' C45' C44' 117.4(15) . . ?
C46' C45' H45B 121.7 . . ?
C44' C45' H45B 120.9 . . ?
C47' C46' F3' 118.0(16) . . ?
C47' C46' C45' 123.5(16) . . ?
F3' C46' C45' 118.6(16) . . ?
C46' C47' C48' 118.7(18) . . ?
C46' C47' H47B 121.1 . . ?
C48' C47' H47B 119.9 . . ?
C47' C48' C43' 119.9(17) . . ?
C47' C48' H48B 121.4 . . ?
C43' C48' H48B 118.6 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.3(7) . . ?
O4 C50 C49 117.4(7) . . ?
C51 C50 C49 118.4(7) . . ?
C50 C51 C52 122.7(8) . . ?
C50 C51 H51A 118.7 . . ?
C52 C51 H51A 118.7 . . ?
O5 C52 C51 124.5(7) . . ?
O5 C52 C53 117.1(8) . . ?
C51 C52 C53 118.3(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 124.7(7) . . ?
O6 C55 C54 115.7(7) . . ?
C56 C55 C54 119.6(7) . . ?
C55 C56 C57 124.4(7) . . ?
C55 C56 H56A 117.8 . . ?
C57 C56 H56A 117.8 . . ?
O7 C57 C56 124.3(7) . . ?
O7 C57 C58 116.3(7) . . ?
C56 C57 C58 119.4(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -2.1(10) . . . . ?
TB1 N1 C1 C2 159.6(5) . . . . ?
N1 C1 C2 C3 -1.1(11) . . . . ?
C1 C2 C3 C4 2.6(11) . . . . ?
C2 C3 C4 C9 -0.9(10) . . . . ?
C2 C3 C4 C5 178.7(7) . . . . ?
C10 N2 C5 C6 -27.4(11) . . . . ?
C10 N2 C5 C4 154.1(7) . . . . ?
C9 C4 C5 C6 3.8(10) . . . . ?
C3 C4 C5 C6 -175.8(6) . . . . ?
C9 C4 C5 N2 -177.5(6) . . . . ?
C3 C4 C5 N2 2.9(10) . . . . ?
N2 C5 C6 C7 -179.9(7) . . . . ?
C4 C5 C6 C7 -1.5(10) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
TB1 O1 C8 C7 154.1(6) . . . . ?
TB2 O1 C8 C7 -61.0(9) . . . . ?
TB1 O1 C8 C9 -27.0(7) . . . . ?
TB2 O1 C8 C9 117.9(6) . . . . ?
C6 C7 C8 O1 178.0(6) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C1 N1 C9 C4 3.8(9) . . . . ?
TB1 N1 C9 C4 -160.7(5) . . . . ?
C1 N1 C9 C8 -173.5(6) . . . . ?
TB1 N1 C9 C8 21.9(7) . . . . ?
C5 C4 C9 N1 178.0(6) . . . . ?
C3 C4 C9 N1 -2.4(10) . . . . ?
C5 C4 C9 C8 -4.8(10) . . . . ?
C3 C4 C9 C8 174.9(6) . . . . ?
O1 C8 C9 N1 1.7(9) . . . . ?
C7 C8 C9 N1 -179.4(6) . . . . ?
O1 C8 C9 C4 -175.8(6) . . . . ?
C7 C8 C9 C4 3.2(9) . . . . ?
C5 N2 C10 C11 179.6(6) . . . . ?
N2 C10 C11 C12 -5.1(11) . . . . ?
N2 C10 C11 C16 174.3(7) . . . . ?
C16 C11 C12 C13 -2.6(12) . . . . ?
C10 C11 C12 C13 176.9(7) . . . . ?
C11 C12 C13 C14 1.5(13) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C12 C13 C14 F1 177.3(7) . . . . ?
F1 C14 C15 C16 -177.7(7) . . . . ?
C13 C14 C15 C16 -0.4(12) . . . . ?
C14 C15 C16 C11 -0.7(11) . . . . ?
C12 C11 C16 C15 2.1(11) . . . . ?
C10 C11 C16 C15 -177.3(7) . . . . ?
C25 N3 C17 C18 -0.9(11) . . . . ?
TB2 N3 C17 C18 -164.6(6) . . . . ?
N3 C17 C18 C19 3.4(12) . . . . ?
C17 C18 C19 C20 -1.4(11) . . . . ?
C18 C19 C20 C25 -2.7(11) . . . . ?
C18 C19 C20 C21 176.3(7) . . . . ?
C26 N4 C21 C22 31.8(10) . . . . ?
C26 N4 C21 C20 -147.6(7) . . . . ?
C19 C20 C21 C22 174.7(7) . . . . ?
C25 C20 C21 C22 -6.3(10) . . . . ?
C19 C20 C21 N4 -5.9(10) . . . . ?
C25 C20 C21 N4 173.1(6) . . . . ?
N4 C21 C22 C23 -175.8(7) . . . . ?
C20 C21 C22 C23 3.5(10) . . . . ?
C21 C22 C23 C24 1.9(11) . . . . ?
TB2 O2 C24 C23 -160.0(5) . . . . ?
TB1 O2 C24 C23 2.5(12) 5_757 . . . ?
TB2 O2 C24 C25 21.9(8) . . . . ?
TB1 O2 C24 C25 -175.6(5) 5_757 . . . ?
C22 C23 C24 O2 177.8(6) . . . . ?
C22 C23 C24 C25 -4.2(10) . . . . ?
C17 N3 C25 C20 -3.6(10) . . . . ?
TB2 N3 C25 C20 162.7(5) . . . . ?
C17 N3 C25 C24 178.7(6) . . . . ?
TB2 N3 C25 C24 -15.1(7) . . . . ?
C19 C20 C25 N3 5.4(10) . . . . ?
C21 C20 C25 N3 -173.7(6) . . . . ?
C19 C20 C25 C24 -177.0(6) . . . . ?
C21 C20 C25 C24 4.0(10) . . . . ?
O2 C24 C25 N3 -2.8(9) . . . . ?
C23 C24 C25 N3 179.0(6) . . . . ?
O2 C24 C25 C20 179.4(6) . . . . ?
C23 C24 C25 C20 1.2(10) . . . . ?
C21 N4 C26 C27 176.2(6) . . . . ?
N4 C26 C27 C32 -176.2(7) . . . . ?
N4 C26 C27 C28 1.2(11) . . . . ?
C32 C27 C28 C29 0.9(11) . . . . ?
C26 C27 C28 C29 -176.5(7) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C28 C29 C30 F2 177.4(7) . . . . ?
C28 C29 C30 C31 -1.4(12) . . . . ?
F2 C30 C31 C32 -178.2(7) . . . . ?
C29 C30 C31 C32 0.6(13) . . . . ?
C30 C31 C32 C27 1.0(12) . . . . ?
C28 C27 C32 C31 -1.7(11) . . . . ?
C26 C27 C32 C31 175.8(7) . . . . ?
C41 N5 C33 C34 0.7(12) . . . . ?
TB2 N5 C33 C34 163.1(6) . . . . ?
N5 C33 C34 C35 -5.3(13) . . . . ?
C33 C34 C35 C36 6.2(13) . . . . ?
C34 C35 C36 C41 -2.7(12) . . . . ?
C34 C35 C36 C37 178.0(8) . . . . ?
C42' N6 C37 C38 -40.3(16) . . . . ?
C42 N6 C37 C38 17.4(16) . . . . ?
C42' N6 C37 C36 142.0(12) . . . . ?
C42 N6 C37 C36 -160.3(12) . . . . ?
C41 C36 C37 C38 4.2(12) . . . . ?
C35 C36 C37 C38 -176.5(8) . . . . ?
C41 C36 C37 N6 -177.9(7) . . . . ?
C35 C36 C37 N6 1.4(12) . . . . ?
N6 C37 C38 C39 -179.9(8) . . . . ?
C36 C37 C38 C39 -2.2(13) . . . . ?
C37 C38 C39 C40 -1.1(13) . . . . ?
TB1 O3 C40 C39 -5.3(12) 5_757 . . . ?
TB2 O3 C40 C39 160.3(6) . . . . ?
TB1 O3 C40 C41 175.8(5) 5_757 . . . ?
TB2 O3 C40 C41 -18.6(9) . . . . ?
C38 C39 C40 O3 -176.7(7) . . . . ?
C38 C39 C40 C41 2.3(11) . . . . ?
C33 N5 C41 C36 3.0(10) . . . . ?
TB2 N5 C41 C36 -161.9(6) . . . . ?
C33 N5 C41 C40 -176.5(7) . . . . ?
TB2 N5 C41 C40 18.5(8) . . . . ?
C35 C36 C41 N5 -2.0(11) . . . . ?
C37 C36 C41 N5 177.3(7) . . . . ?
C35 C36 C41 C40 177.5(7) . . . . ?
C37 C36 C41 C40 -3.1(11) . . . . ?
O3 C40 C41 N5 -1.5(10) . . . . ?
C39 C40 C41 N5 179.5(6) . . . . ?
O3 C40 C41 C36 178.9(6) . . . . ?
C39 C40 C41 C36 -0.1(11) . . . . ?
C37 N6 C42 C43 -178.2(15) . . . . ?
N6 C42 C43 C44 -174.7(18) . . . . ?
N6 C42 C43 C48 12(3) . . . . ?
C48 C43 C44 C45 -9(3) . . . . ?
C42 C43 C44 C45 177(2) . . . . ?
C48 C43 C44 C44 -157(2) . . . 3_656 ?
C42 C43 C44 C44 29(3) . . . 3_656 ?
C43 C44 C45 C46 8(3) . . . . ?
C44 C44 C45 C46 151.5(18) 3_656 . . . ?
C44 C45 C46 C47 2(4) . . . . ?
C44 C45 C46 F3 178(2) . . . . ?
C45 C46 C47 C48 -11(5) . . . . ?
F3 C46 C47 C48 174(3) . . . . ?
C46 C47 C48 C43 9(5) . . . . ?
C44 C43 C48 C47 0(4) . . . . ?
C42 C43 C48 C47 174(3) . . . . ?
C37 N6 C42' C43' 175.7(12) . . . . ?
N6 C42' C43' C44' -169.9(16) . . . . ?
N6 C42' C43' C48' 5(3) . . . . ?
C48' C43' C44' C45' 1(3) . . . . ?
C42' C43' C44' C45' 176.1(16) . . . . ?
C43' C44' C45' C46' -2(3) . . . . ?
C44' C45' C46' C47' 2(3) . . . . ?
C44' C45' C46' F3' -179.1(17) . . . . ?
F3' C46' C47' C48' 179.1(17) . . . . ?
C45' C46' C47' C48' -2(3) . . . . ?
C46' C47' C48' C43' 2(3) . . . . ?
C44' C43' C48' C47' -1(3) . . . . ?
C42' C43' C48' C47' -175.7(17) . . . . ?
TB1 O4 C50 C51 10.1(12) . . . . ?
TB1 O4 C50 C49 -169.7(6) . . . . ?
O4 C50 C51 C52 8.4(13) . . . . ?
C49 C50 C51 C52 -171.7(8) . . . . ?
TB1 O5 C52 C51 -21.5(12) . . . . ?
TB1 O5 C52 C53 160.4(6) . . . . ?
C50 C51 C52 O5 -2.9(13) . . . . ?
C50 C51 C52 C53 175.1(8) . . . . ?
TB2 O6 C55 C56 14.0(12) . . . . ?
TB2 O6 C55 C54 -167.6(6) . . . . ?
O6 C55 C56 C57 4.8(13) . . . . ?
C54 C55 C56 C57 -173.6(8) . . . . ?
TB2 O7 C57 C56 -9.1(11) . . . . ?
TB2 O7 C57 C58 171.0(5) . . . . ?
C55 C56 C57 O7 -7.4(12) . . . . ?
C55 C56 C57 C58 172.5(7) . . . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.338



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1401356'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 F6 N12 O16 Tm4'
_chemical_formula_weight         2697.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.271(3)
_cell_length_b                   26.159(5)
_cell_length_c                   30.634(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11437(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    23443
_cell_measurement_theta_min      1.6255
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.150
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_T_max  0.7037
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67787
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13585
_reflns_number_gt                11811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+23.1379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13585
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Tm1 Tm 1.11355(2) 0.03378(2) 1.00951(2) 0.01949(7) Uani 1 1 d . . . . .
Tm2 Tm 0.94569(2) 0.06416(2) 0.91690(2) 0.02114(7) Uani 1 1 d . . . . .
F1 F 1.0678(3) 0.51027(13) 1.13644(13) 0.0443(9) Uani 1 1 d . . . . .
F2 F 0.7909(3) 0.44437(14) 1.17719(13) 0.0492(10) Uani 1 1 d . . . . .
O1 O 1.0556(2) 0.10085(13) 0.96596(11) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.8659(2) 0.05728(13) 0.98159(11) 0.0222(7) Uani 1 1 d . . . . .
O3 O 0.8487(3) -0.00956(13) 0.91867(11) 0.0247(8) Uani 1 1 d . . . . .
O4 O 1.2383(2) 0.08730(14) 1.01948(12) 0.0265(8) Uani 1 1 d . . . . .
O5 O 1.2202(3) 0.01380(14) 0.95708(12) 0.0292(8) Uani 1 1 d . . . . .
O6 O 1.0240(3) 0.01423(15) 0.86749(11) 0.0286(8) Uani 1 1 d . . . . .
O7 O 1.0080(3) 0.12030(14) 0.86864(11) 0.0282(8) Uani 1 1 d . . . . .
O8 O 0.9813(2) -0.00163(12) 1.04344(10) 0.0197(7) Uani 1 1 d . . . . .
H8 H 0.9481 0.0236 1.0625 0.024 Uiso 1 1 calc R U . . .
N1 N 1.0466(3) 0.10522(16) 1.05332(13) 0.0207(8) Uani 1 1 d . . . . .
N2 N 1.0442(3) 0.29013(17) 1.05203(16) 0.0297(10) Uani 1 1 d . . . . .
N3 N 0.8586(3) 0.14363(17) 0.93446(14) 0.0244(9) Uani 1 1 d . . . . .
N4 N 0.7773(3) 0.24236(17) 1.06249(15) 0.0287(10) Uani 1 1 d . . . . .
N5 N 0.8316(3) 0.0578(2) 0.85446(15) 0.0354(11) Uani 1 1 d . . . . .
N6 N 0.6859(4) -0.0734(2) 0.76263(18) 0.0477(14) Uani 1 1 d D . . . .
C1 C 1.0297(4) 0.1065(2) 1.09597(17) 0.0262(11) Uani 1 1 d . . . . .
H1A H 1.0242 0.0750 1.1112 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0198(4) 0.1521(2) 1.11941(18) 0.0293(11) Uani 1 1 d . . . . .
H2A H 1.0078 0.1512 1.1499 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0275(4) 0.1982(2) 1.09800(17) 0.0273(11) Uani 1 1 d . . . . .
H3A H 1.0235 0.2294 1.1138 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0416(3) 0.1986(2) 1.05231(17) 0.0234(10) Uani 1 1 d . . . . .
C5 C 1.0478(4) 0.2444(2) 1.02794(17) 0.0258(11) Uani 1 1 d . . . . .
C6 C 1.0557(4) 0.2404(2) 0.98313(18) 0.0276(11) Uani 1 1 d . . . . .
H6A H 1.0598 0.2707 0.9662 0.033 Uiso 1 1 calc R U . . .
C7 C 1.0577(3) 0.1929(2) 0.96162(17) 0.0255(11) Uani 1 1 d . . . . .
H7A H 1.0606 0.1920 0.9306 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0556(3) 0.14745(18) 0.98475(16) 0.0202(10) Uani 1 1 d . . . . .
C9 C 1.0487(3) 0.15038(19) 1.03132(16) 0.0220(10) Uani 1 1 d . . . . .
C10 C 1.0810(4) 0.3315(2) 1.03756(18) 0.0264(11) Uani 1 1 d . . . . .
H10A H 1.1116 0.3316 1.0100 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0761(4) 0.3786(2) 1.06342(18) 0.0253(11) Uani 1 1 d . . . . .
C12 C 1.0254(4) 0.3807(2) 1.1026(2) 0.0361(13) Uani 1 1 d . . . . .
H12A H 0.9914 0.3516 1.1121 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0245(4) 0.4243(2) 1.1272(2) 0.0376(14) Uani 1 1 d . . . . .
H13A H 0.9913 0.4255 1.1541 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0723(4) 0.4663(2) 1.1124(2) 0.0322(13) Uani 1 1 d . . . . .
C15 C 1.1225(4) 0.4665(2) 1.0742(2) 0.0342(13) Uani 1 1 d . . . . .
H15A H 1.1547 0.4964 1.0648 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1251(4) 0.4221(2) 1.0497(2) 0.0297(12) Uani 1 1 d . . . . .
H16A H 1.1602 0.4211 1.0234 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8514(4) 0.1854(2) 0.91077(18) 0.0317(12) Uani 1 1 d . . . . .
H17A H 0.8690 0.1839 0.8809 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8188(4) 0.2323(2) 0.92765(19) 0.0333(13) Uani 1 1 d . . . . .
H18A H 0.8108 0.2611 0.9090 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7988(4) 0.2359(2) 0.97127(19) 0.0310(12) Uani 1 1 d . . . . .
H19A H 0.7786 0.2674 0.9835 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8084(3) 0.1923(2) 0.99782(17) 0.0245(10) Uani 1 1 d . . . . .
C21 C 0.7926(3) 0.1935(2) 1.04404(17) 0.0253(11) Uani 1 1 d . . . . .
C22 C 0.7958(4) 0.1483(2) 1.06662(17) 0.0271(11) Uani 1 1 d . . . . .
H22A H 0.7819 0.1486 1.0969 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8189(4) 0.1017(2) 1.04671(17) 0.0253(11) Uani 1 1 d . . . . .
H23A H 0.8193 0.0712 1.0636 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8412(3) 0.09968(19) 1.00252(16) 0.0216(10) Uani 1 1 d . . . . .
C25 C 0.8346(3) 0.1459(2) 0.97813(16) 0.0240(10) Uani 1 1 d . . . . .
C26 C 0.8047(4) 0.2510(2) 1.10108(18) 0.0293(11) Uani 1 1 d . . . . .
H26A H 0.8323 0.2240 1.1173 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7952(4) 0.3015(2) 1.12170(18) 0.0286(11) Uani 1 1 d . . . . .
C28 C 0.7538(4) 0.3427(2) 1.09989(18) 0.0303(12) Uani 1 1 d . . . . .
H28A H 0.7279 0.3378 1.0716 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7503(4) 0.3902(2) 1.11895(19) 0.0323(12) Uani 1 1 d . . . . .
H29A H 0.7207 0.4181 1.1046 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7903(4) 0.3963(2) 1.1590(2) 0.0362(13) Uani 1 1 d . . . . .
C31 C 0.8306(4) 0.3578(2) 1.18229(19) 0.0366(13) Uani 1 1 d . . . . .
H31A H 0.8561 0.3636 1.2105 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8333(4) 0.3094(2) 1.16319(18) 0.0322(12) Uani 1 1 d . . . . .
H32A H 0.8612 0.2816 1.1784 0.039 Uiso 1 1 calc R U . . .
C33 C 0.8181(4) 0.0904(3) 0.8228(2) 0.0407(15) Uani 1 1 d . . . . .
H33A H 0.8411 0.1242 0.8267 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7725(4) 0.0792(3) 0.7840(2) 0.0404(15) Uani 1 1 d . . . . .
H34A H 0.7608 0.1054 0.7632 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7447(4) 0.0303(3) 0.7759(2) 0.0446(16) Uani 1 1 d . . . . .
H35A H 0.7183 0.0216 0.7485 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7553(4) -0.0075(3) 0.80848(19) 0.0369(13) Uani 1 1 d . . . . .
C37 C 0.7257(4) -0.0593(3) 0.8035(2) 0.0390(14) Uani 1 1 d . . . . .
C38 C 0.7341(4) -0.0920(3) 0.8385(2) 0.0423(15) Uani 1 1 d . . . . .
H38A H 0.7134 -0.1263 0.8356 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7722(4) -0.0761(2) 0.87821(18) 0.0303(12) Uani 1 1 d . . . . .
H39A H 0.7744 -0.0992 0.9021 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8072(4) -0.0264(2) 0.88307(18) 0.0281(11) Uani 1 1 d . . . . .
C41 C 0.7968(4) 0.0073(2) 0.84721(18) 0.0299(12) Uani 1 1 d . . . . .
F3 F 0.4710(16) -0.1918(10) 0.6106(8) 0.115(9) Uani 0.437(7) 1 d . U P A 1
C42 C 0.6326(10) -0.1135(5) 0.7618(5) 0.047(4) Uani 0.437(7) 1 d D U P A 1
H42A H 0.6186 -0.1292 0.7891 0.056 Uiso 0.437(7) 1 d R U P A 1
C43 C 0.5906(11) -0.1361(6) 0.7219(4) 0.043(4) Uani 0.437(7) 1 d D U P A 1
C44 C 0.5265(11) -0.1769(6) 0.7241(5) 0.046(4) Uani 0.437(7) 1 d . U P A 1
H44A H 0.5000 -0.1904 0.7500 0.055 Uiso 0.873(14) 2 d R U P A 1
C45 C 0.4844(14) -0.1935(7) 0.6863(6) 0.060(5) Uani 0.437(7) 1 d . U P A 1
H45A H 0.4342 -0.2181 0.6873 0.072 Uiso 0.437(7) 1 d R U P A 1
C46 C 0.5102(15) -0.1744(7) 0.6478(6) 0.055(5) Uani 0.437(7) 1 d . U P A 1
C47 C 0.5766(17) -0.1370(10) 0.6427(8) 0.067(6) Uani 0.437(7) 1 d . U P A 1
H47A H 0.5859 -0.1205 0.6152 0.080 Uiso 0.437(7) 1 d R U P A 1
C48 C 0.6184(18) -0.1161(9) 0.6811(9) 0.056(6) Uani 0.437(7) 1 d . U P A 1
H48A H 0.6727 -0.0946 0.6784 0.067 Uiso 0.437(7) 1 d R U P A 1
F3' F 0.5100(9) -0.1871(5) 0.6002(4) 0.060(3) Uani 0.563(7) 1 d . U P A 2
C42' C 0.7004(8) -0.1158(4) 0.7459(3) 0.043(3) Uani 0.563(7) 1 d D U P A 2
H42B H 0.7428 -0.1389 0.7601 0.052 Uiso 0.563(7) 1 d R U P A 2
C43' C 0.6523(8) -0.1326(4) 0.7059(3) 0.038(3) Uani 0.563(7) 1 d D U P A 2
C44' C 0.6620(9) -0.1819(5) 0.6936(4) 0.044(3) Uani 0.563(7) 1 d . U P A 2
H44B H 0.7017 -0.2040 0.7104 0.053 Uiso 0.563(7) 1 d R U P A 2
C45' C 0.6158(8) -0.2007(4) 0.6575(4) 0.038(3) Uani 0.563(7) 1 d . U P A 2
H45B H 0.6230 -0.2359 0.6487 0.046 Uiso 0.563(7) 1 d R U P A 2
C46' C 0.5608(10) -0.1689(5) 0.6346(4) 0.039(3) Uani 0.563(7) 1 d . U P A 2
C47' C 0.5468(10) -0.1178(5) 0.6453(4) 0.041(3) Uani 0.563(7) 1 d . U P A 2
H47B H 0.5031 -0.0964 0.6301 0.049 Uiso 0.563(7) 1 d R U P A 2
C48' C 0.5945(11) -0.0998(6) 0.6818(5) 0.040(3) Uani 0.563(7) 1 d . U P A 2
H48B H 0.5905 -0.0643 0.6902 0.048 Uiso 0.563(7) 1 d R U P A 2
C49 C 1.3864(4) 0.1257(3) 1.0292(3) 0.0517(19) Uani 1 1 d . . . . .
H49A H 1.3644 0.1333 1.0588 0.078 Uiso 1 1 calc R U . . .
H49B H 1.3849 0.1569 1.0116 0.078 Uiso 1 1 calc R U . . .
H49C H 1.4507 0.1126 1.0305 0.078 Uiso 1 1 calc R U . . .
C50 C 1.3239(4) 0.0862(2) 1.00892(18) 0.0310(12) Uani 1 1 d . . . . .
C51 C 1.3622(4) 0.0515(2) 0.9794(2) 0.0366(14) Uani 1 1 d . . . . .
H51A H 1.4284 0.0510 0.9759 0.044 Uiso 1 1 calc R U . . .
C52 C 1.3090(4) 0.0175(2) 0.9546(2) 0.0343(13) Uani 1 1 d . . . . .
C53 C 1.3566(5) -0.0166(3) 0.9213(3) 0.060(2) Uani 1 1 d . . . . .
H53A H 1.3397 -0.0523 0.9269 0.090 Uiso 1 1 calc R U . . .
H53B H 1.4247 -0.0126 0.9236 0.090 Uiso 1 1 calc R U . . .
H53C H 1.3363 -0.0069 0.8919 0.090 Uiso 1 1 calc R U . . .
C54 C 1.0817(6) -0.0248(3) 0.8034(2) 0.059(2) Uani 1 1 d . . . . .
H54A H 1.0326 -0.0509 0.8050 0.089 Uiso 1 1 calc R U . . .
H54B H 1.1398 -0.0383 0.8159 0.089 Uiso 1 1 calc R U . . .
H54C H 1.0924 -0.0155 0.7728 0.089 Uiso 1 1 calc R U . . .
C55 C 1.0513(4) 0.0223(2) 0.82870(18) 0.0340(13) Uani 1 1 d . . . . .
C56 C 1.0580(4) 0.0699(2) 0.80894(18) 0.0354(14) Uani 1 1 d . . . . .
H56A H 1.0751 0.0710 0.7790 0.043 Uiso 1 1 calc R U . . .
C57 C 1.0411(4) 0.1164(2) 0.83031(17) 0.0305(12) Uani 1 1 d . . . . .
C58 C 1.0631(4) 0.1660(2) 0.8073(2) 0.0391(14) Uani 1 1 d . . . . .
H58A H 1.0103 0.1897 0.8106 0.059 Uiso 1 1 calc R U . . .
H58B H 1.0738 0.1594 0.7762 0.059 Uiso 1 1 calc R U . . .
H58C H 1.1195 0.1813 0.8200 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O5 2.273(3) . ?
Tm1 O8 2.274(3) 5_757 ?
Tm1 O4 2.285(3) . ?
Tm1 O8 2.346(3) . ?
Tm1 O3 2.352(3) 5_757 ?
Tm1 O1 2.354(3) . ?
Tm1 O2 2.416(4) 5_757 ?
Tm1 N1 2.491(4) . ?
Tm1 Tm2 3.5157(6) 5_757 ?
Tm1 Tm1 3.7374(7) 5_757 ?
Tm1 Tm2 3.7972(6) . ?
Tm2 O7 2.266(3) . ?
Tm2 O8 2.289(3) 5_757 ?
Tm2 O6 2.290(3) . ?
Tm2 O2 2.293(3) . ?
Tm2 O3 2.374(3) . ?
Tm2 O1 2.375(3) . ?
Tm2 N3 2.481(4) . ?
Tm2 N5 2.518(5) . ?
Tm2 Tm1 3.5157(6) 5_757 ?
F1 C14 1.368(6) . ?
F2 C30 1.376(6) . ?
O1 C8 1.348(6) . ?
O2 C24 1.329(6) . ?
O2 Tm1 2.416(4) 5_757 ?
O3 C40 1.317(6) . ?
O3 Tm1 2.352(3) 5_757 ?
O4 C50 1.264(6) . ?
O5 C52 1.273(7) . ?
O6 C55 1.268(7) . ?
O7 C57 1.270(6) . ?
O8 Tm1 2.274(3) 5_757 ?
O8 Tm2 2.289(3) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.329(6) . ?
N1 C9 1.360(6) . ?
N2 C10 1.282(7) . ?
N2 C5 1.407(7) . ?
N3 C17 1.316(7) . ?
N3 C25 1.382(6) . ?
N4 C26 1.265(7) . ?
N4 C21 1.415(6) . ?
N5 C33 1.305(8) . ?
N5 C41 1.428(8) . ?
N6 C42' 1.240(8) . ?
N6 C42 1.296(9) . ?
N6 C37 1.422(8) . ?
C1 C2 1.399(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.414(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.415(7) . ?
C4 C9 1.419(7) . ?
C5 C6 1.381(7) . ?
C6 C7 1.406(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.432(7) . ?
C10 C11 1.468(7) . ?
C10 H10A 0.9500 . ?
C11 C16 1.399(7) . ?
C11 C12 1.402(8) . ?
C12 C13 1.368(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(9) . ?
C15 C16 1.384(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.410(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.369(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.407(8) . ?
C19 H19A 0.9500 . ?
C20 C25 1.406(7) . ?
C20 C21 1.434(7) . ?
C21 C22 1.369(7) . ?
C22 C23 1.403(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.425(7) . ?
C26 C27 1.470(7) . ?
C26 H26A 0.9500 . ?
C27 C32 1.398(8) . ?
C27 C28 1.399(8) . ?
C28 C29 1.373(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.364(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.362(9) . ?
C31 C32 1.395(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.361(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.412(9) . ?
C35 H35A 0.9500 . ?
C36 C41 1.381(8) . ?
C36 C37 1.427(9) . ?
C37 C38 1.379(9) . ?
C38 C39 1.394(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.401(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.416(8) . ?
F3 C46 1.35(3) . ?
C42 C43 1.482(9) . ?
C42 H42A 0.9544 . ?
C43 C44 1.41(2) . ?
C43 C48 1.41(3) . ?
C44 C45 1.38(2) . ?
C44 C44 1.76(3) 3_656 ?
C44 H44A 0.9468 . ?
C45 C46 1.33(3) . ?
C45 H45A 0.9618 . ?
C46 C47 1.37(3) . ?
C47 C48 1.43(4) . ?
C47 H47A 0.9547 . ?
C48 H48A 0.9610 . ?
F3' C46' 1.364(15) . ?
C42' C43' 1.471(9) . ?
C42' H42B 0.9599 . ?
C43' C44' 1.349(15) . ?
C43' C48' 1.401(18) . ?
C44' C45' 1.380(15) . ?
C44' H44B 0.9592 . ?
C45' C46' 1.342(17) . ?
C45' H45B 0.9644 . ?
C46' C47' 1.392(17) . ?
C47' C48' 1.391(19) . ?
C47' H47B 0.9593 . ?
C48' H48B 0.9644 . ?
C49 C50 1.499(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.393(8) . ?
C51 C52 1.393(9) . ?
C51 H51A 0.9500 . ?
C52 C53 1.517(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.519(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.388(8) . ?
C56 C57 1.402(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.512(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tm1 O8 79.02(13) . 5_757 ?
O5 Tm1 O4 73.37(13) . . ?
O8 Tm1 O4 141.77(12) 5_757 . ?
O5 Tm1 O8 139.55(12) . . ?
O8 Tm1 O8 72.00(13) 5_757 . ?
O4 Tm1 O8 144.06(12) . . ?
O5 Tm1 O3 116.46(13) . 5_757 ?
O8 Tm1 O3 134.75(12) 5_757 5_757 ?
O4 Tm1 O3 82.05(13) . 5_757 ?
O8 Tm1 O3 70.33(12) . 5_757 ?
O5 Tm1 O1 90.35(13) . . ?
O8 Tm1 O1 70.27(12) 5_757 . ?
O4 Tm1 O1 83.84(12) . . ?
O8 Tm1 O1 105.23(12) . . ?
O3 Tm1 O1 144.22(12) 5_757 . ?
O5 Tm1 O2 76.81(12) . 5_757 ?
O8 Tm1 O2 77.76(12) 5_757 5_757 ?
O4 Tm1 O2 119.65(13) . 5_757 ?
O8 Tm1 O2 70.02(11) . 5_757 ?
O3 Tm1 O2 66.49(12) 5_757 5_757 ?
O1 Tm1 O2 147.31(12) . 5_757 ?
O5 Tm1 N1 144.07(13) . . ?
O8 Tm1 N1 115.70(12) 5_757 . ?
O4 Tm1 N1 76.52(13) . . ?
O8 Tm1 N1 75.46(12) . . ?
O3 Tm1 N1 77.63(13) 5_757 . ?
O1 Tm1 N1 67.15(13) . . ?
O2 Tm1 N1 136.51(12) 5_757 . ?
O5 Tm1 Tm2 116.52(10) . 5_757 ?
O8 Tm1 Tm2 92.56(8) 5_757 5_757 ?
O4 Tm1 Tm2 123.24(9) . 5_757 ?
O8 Tm1 Tm2 40.05(8) . 5_757 ?
O3 Tm1 Tm2 42.18(9) 5_757 5_757 ?
O1 Tm1 Tm2 145.29(8) . 5_757 ?
O2 Tm1 Tm2 40.38(8) 5_757 5_757 ?
N1 Tm1 Tm2 96.26(9) . 5_757 ?
O5 Tm1 Tm1 111.20(10) . 5_757 ?
O8 Tm1 Tm1 36.65(8) 5_757 5_757 ?
O4 Tm1 Tm1 170.43(9) . 5_757 ?
O8 Tm1 Tm1 35.35(8) . 5_757 ?
O3 Tm1 Tm1 102.54(9) 5_757 5_757 ?
O1 Tm1 Tm1 87.68(8) . 5_757 ?
O2 Tm1 Tm1 69.91(8) 5_757 5_757 ?
N1 Tm1 Tm1 96.10(9) . 5_757 ?
Tm2 Tm1 Tm1 63.053(10) 5_757 5_757 ?
O5 Tm1 Tm2 86.71(10) . . ?
O8 Tm1 Tm2 33.79(8) 5_757 . ?
O4 Tm1 Tm2 117.58(9) . . ?
O8 Tm1 Tm2 84.60(8) . . ?
O3 Tm1 Tm2 154.12(9) 5_757 . ?
O1 Tm1 Tm2 36.78(8) . . ?
O2 Tm1 Tm2 111.55(8) 5_757 . ?
N1 Tm1 Tm2 90.21(9) . . ?
Tm2 Tm1 Tm2 118.674(12) 5_757 . ?
Tm1 Tm1 Tm2 55.621(10) 5_757 . ?
O7 Tm2 O8 129.13(13) . 5_757 ?
O7 Tm2 O6 75.34(14) . . ?
O8 Tm2 O6 73.81(12) 5_757 . ?
O7 Tm2 O2 144.07(13) . . ?
O8 Tm2 O2 73.22(12) 5_757 . ?
O6 Tm2 O2 140.26(13) . . ?
O7 Tm2 O3 140.36(12) . . ?
O8 Tm2 O3 70.91(12) 5_757 . ?
O6 Tm2 O3 80.59(13) . . ?
O2 Tm2 O3 68.10(12) . . ?
O7 Tm2 O1 83.79(12) . . ?
O8 Tm2 O1 69.64(11) 5_757 . ?
O6 Tm2 O1 109.04(13) . . ?
O2 Tm2 O1 79.21(12) . . ?
O3 Tm2 O1 134.34(12) . . ?
O7 Tm2 N3 78.16(14) . . ?
O8 Tm2 N3 135.39(12) 5_757 . ?
O6 Tm2 N3 149.93(14) . . ?
O2 Tm2 N3 68.26(13) . . ?
O3 Tm2 N3 112.55(13) . . ?
O1 Tm2 N3 81.67(13) . . ?
O7 Tm2 N5 78.52(14) . . ?
O8 Tm2 N5 130.58(15) 5_757 . ?
O6 Tm2 N5 77.04(15) . . ?
O2 Tm2 N5 109.28(14) . . ?
O3 Tm2 N5 65.56(14) . . ?
O1 Tm2 N5 159.20(15) . . ?
N3 Tm2 N5 84.05(15) . . ?
O7 Tm2 Tm1 170.12(10) . 5_757 ?
O8 Tm2 Tm1 41.27(8) 5_757 5_757 ?
O6 Tm2 Tm1 97.22(10) . 5_757 ?
O2 Tm2 Tm1 43.04(9) . 5_757 ?
O3 Tm2 Tm1 41.69(8) . 5_757 ?
O1 Tm2 Tm1 92.73(8) . 5_757 ?
N3 Tm2 Tm1 110.56(10) . 5_757 ?
N5 Tm2 Tm1 106.45(11) . 5_757 ?
O7 Tm2 Tm1 112.07(9) . . ?
O8 Tm2 Tm1 33.54(8) 5_757 . ?
O6 Tm2 Tm1 93.81(10) . . ?
O2 Tm2 Tm1 69.58(9) . . ?
O3 Tm2 Tm1 100.42(9) . . ?
O1 Tm2 Tm1 36.40(8) . . ?
N3 Tm2 Tm1 109.23(10) . . ?
N5 Tm2 Tm1 164.11(12) . . ?
Tm1 Tm2 Tm1 61.328(12) 5_757 . ?
C8 O1 Tm1 115.6(3) . . ?
C8 O1 Tm2 129.5(3) . . ?
Tm1 O1 Tm2 106.82(13) . . ?
C24 O2 Tm2 118.9(3) . . ?
C24 O2 Tm1 143.2(3) . 5_757 ?
Tm2 O2 Tm1 96.58(12) . 5_757 ?
C40 O3 Tm1 141.9(3) . 5_757 ?
C40 O3 Tm2 121.0(3) . . ?
Tm1 O3 Tm2 96.12(12) 5_757 . ?
C50 O4 Tm1 134.8(4) . . ?
C52 O5 Tm1 133.6(4) . . ?
C55 O6 Tm2 132.4(4) . . ?
C57 O7 Tm2 134.2(4) . . ?
Tm1 O8 Tm2 112.67(14) 5_757 5_757 ?
Tm1 O8 Tm1 108.00(13) 5_757 . ?
Tm2 O8 Tm1 98.68(12) 5_757 . ?
Tm1 O8 H8 112.2 5_757 . ?
Tm2 O8 H8 112.2 5_757 . ?
Tm1 O8 H8 112.2 . . ?
C1 N1 C9 118.0(4) . . ?
C1 N1 Tm1 128.1(3) . . ?
C9 N1 Tm1 112.1(3) . . ?
C10 N2 C5 121.4(5) . . ?
C17 N3 C25 118.6(5) . . ?
C17 N3 Tm2 128.0(4) . . ?
C25 N3 Tm2 111.7(3) . . ?
C26 N4 C21 119.2(5) . . ?
C33 N5 C41 116.0(5) . . ?
C33 N5 Tm2 128.0(4) . . ?
C41 N5 Tm2 113.8(3) . . ?
C42' N6 C37 122.0(7) . . ?
C42 N6 C37 117.5(8) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 C9 116.9(5) . . ?
C5 C4 C9 120.6(5) . . ?
C6 C5 N2 126.1(5) . . ?
C6 C5 C4 117.7(5) . . ?
N2 C5 C4 116.2(5) . . ?
C5 C6 C7 122.3(5) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
O1 C8 C7 123.9(4) . . ?
O1 C8 C9 118.3(4) . . ?
C7 C8 C9 117.7(5) . . ?
N1 C9 C4 123.0(4) . . ?
N1 C9 C8 116.7(4) . . ?
C4 C9 C8 120.3(5) . . ?
N2 C10 C11 120.2(5) . . ?
N2 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C16 C11 C12 118.9(5) . . ?
C16 C11 C10 119.8(5) . . ?
C12 C11 C10 121.3(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
F1 C14 C13 118.2(6) . . ?
F1 C14 C15 118.6(5) . . ?
C13 C14 C15 123.1(5) . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
N3 C17 C18 123.1(5) . . ?
N3 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C25 C20 C19 118.5(5) . . ?
C25 C20 C21 118.9(5) . . ?
C19 C20 C21 122.6(5) . . ?
C22 C21 N4 125.6(5) . . ?
C22 C21 C20 118.4(5) . . ?
N4 C21 C20 116.0(5) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
O2 C24 C23 124.2(5) . . ?
O2 C24 C25 118.2(4) . . ?
C23 C24 C25 117.6(5) . . ?
N3 C25 C20 121.2(5) . . ?
N3 C25 C24 117.0(5) . . ?
C20 C25 C24 121.7(5) . . ?
N4 C26 C27 122.3(5) . . ?
N4 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C32 C27 C28 119.1(5) . . ?
C32 C27 C26 119.1(5) . . ?
C28 C27 C26 121.7(5) . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C30 C29 C28 118.2(6) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C31 C30 C29 124.2(5) . . ?
C31 C30 F2 117.6(5) . . ?
C29 C30 F2 118.2(6) . . ?
C30 C31 C32 117.6(5) . . ?
C30 C31 H31A 121.2 . . ?
C32 C31 H31A 121.2 . . ?
C31 C32 C27 120.2(6) . . ?
C31 C32 H32A 119.9 . . ?
C27 C32 H32A 119.9 . . ?
N5 C33 C34 124.6(6) . . ?
N5 C33 H33A 117.7 . . ?
C34 C33 H33A 117.7 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C41 C36 C35 117.2(6) . . ?
C41 C36 C37 119.0(6) . . ?
C35 C36 C37 123.8(6) . . ?
C38 C37 N6 124.0(6) . . ?
C38 C37 C36 118.6(5) . . ?
N6 C37 C36 117.4(6) . . ?
C37 C38 C39 121.9(6) . . ?
C37 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
O3 C40 C39 124.0(5) . . ?
O3 C40 C41 118.7(5) . . ?
C39 C40 C41 117.3(5) . . ?
C36 C41 C40 122.5(5) . . ?
C36 C41 N5 122.8(5) . . ?
C40 C41 N5 114.8(5) . . ?
N6 C42 C43 125.2(12) . . ?
N6 C42 H42A 116.9 . . ?
C43 C42 H42A 117.8 . . ?
C44 C43 C48 120.4(15) . . ?
C44 C43 C42 121.7(13) . . ?
C48 C43 C42 117.9(16) . . ?
C45 C44 C43 118.9(15) . . ?
C45 C44 C44 124.8(16) . 3_656 ?
C43 C44 C44 108.9(11) . 3_656 ?
C45 C44 H44A 114.3 . . ?
C43 C44 H44A 125.8 . . ?
C44 C44 H44A 22.0 3_656 . ?
C46 C45 C44 120.4(18) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 120.6 . . ?
C45 C46 F3 120(2) . . ?
C45 C46 C47 124(2) . . ?
F3 C46 C47 116(2) . . ?
C46 C47 C48 118(2) . . ?
C46 C47 H47A 121.3 . . ?
C48 C47 H47A 119.5 . . ?
C43 C48 C47 118(2) . . ?
C43 C48 H48A 121.3 . . ?
C47 C48 H48A 119.4 . . ?
N6 C42' C43' 122.3(9) . . ?
N6 C42' H42B 118.8 . . ?
C43' C42' H42B 118.9 . . ?
C44' C43' C48' 120.0(11) . . ?
C44' C43' C42' 118.0(10) . . ?
C48' C43' C42' 122.0(11) . . ?
C43' C44' C45' 121.1(11) . . ?
C43' C44' H44B 119.1 . . ?
C45' C44' H44B 119.8 . . ?
C46' C45' C44' 118.4(11) . . ?
C46' C45' H45B 120.5 . . ?
C44' C45' H45B 121.1 . . ?
C45' C46' F3' 119.8(11) . . ?
C45' C46' C47' 123.9(12) . . ?
F3' C46' C47' 116.2(12) . . ?
C48' C47' C46' 116.4(13) . . ?
C48' C47' H47B 120.8 . . ?
C46' C47' H47B 122.6 . . ?
C47' C48' C43' 120.2(13) . . ?
C47' C48' H48B 120.6 . . ?
C43' C48' H48B 119.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.1(5) . . ?
O4 C50 C49 116.9(5) . . ?
C51 C50 C49 119.0(5) . . ?
C52 C51 C50 123.7(5) . . ?
C52 C51 H51A 118.2 . . ?
C50 C51 H51A 118.2 . . ?
O5 C52 C51 124.1(5) . . ?
O5 C52 C53 116.1(6) . . ?
C51 C52 C53 119.8(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 125.4(5) . . ?
O6 C55 C54 115.6(6) . . ?
C56 C55 C54 119.0(5) . . ?
C55 C56 C57 124.2(5) . . ?
C55 C56 H56A 117.9 . . ?
C57 C56 H56A 117.9 . . ?
O7 C57 C56 124.5(5) . . ?
O7 C57 C58 116.1(5) . . ?
C56 C57 C58 119.5(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -4.0(7) . . . . ?
Tm1 N1 C1 C2 159.7(4) . . . . ?
N1 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 2.6(8) . . . . ?
C2 C3 C4 C5 178.4(5) . . . . ?
C2 C3 C4 C9 -1.2(7) . . . . ?
C10 N2 C5 C6 -26.1(8) . . . . ?
C10 N2 C5 C4 154.8(5) . . . . ?
C3 C4 C5 C6 -176.0(5) . . . . ?
C9 C4 C5 C6 3.6(7) . . . . ?
C3 C4 C5 N2 3.2(7) . . . . ?
C9 C4 C5 N2 -177.2(5) . . . . ?
N2 C5 C6 C7 -179.2(5) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C8 -2.6(8) . . . . ?
Tm1 O1 C8 C7 155.6(4) . . . . ?
Tm2 O1 C8 C7 -60.3(6) . . . . ?
Tm1 O1 C8 C9 -27.4(5) . . . . ?
Tm2 O1 C8 C9 116.7(4) . . . . ?
C6 C7 C8 O1 178.7(5) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
C1 N1 C9 C4 5.4(7) . . . . ?
Tm1 N1 C9 C4 -160.7(4) . . . . ?
C1 N1 C9 C8 -172.6(4) . . . . ?
Tm1 N1 C9 C8 21.2(5) . . . . ?
C3 C4 C9 N1 -2.9(7) . . . . ?
C5 C4 C9 N1 177.5(5) . . . . ?
C3 C4 C9 C8 175.1(4) . . . . ?
C5 C4 C9 C8 -4.5(7) . . . . ?
O1 C8 C9 N1 2.7(6) . . . . ?
C7 C8 C9 N1 179.9(4) . . . . ?
O1 C8 C9 C4 -175.4(4) . . . . ?
C7 C8 C9 C4 1.8(7) . . . . ?
C5 N2 C10 C11 -180.0(5) . . . . ?
N2 C10 C11 C16 173.1(5) . . . . ?
N2 C10 C11 C12 -4.9(8) . . . . ?
C16 C11 C12 C13 -0.6(9) . . . . ?
C10 C11 C12 C13 177.4(5) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C12 C13 C14 F1 177.5(5) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
F1 C14 C15 C16 -178.7(5) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C11 1.1(8) . . . . ?
C12 C11 C16 C15 -0.7(8) . . . . ?
C10 C11 C16 C15 -178.7(5) . . . . ?
C25 N3 C17 C18 -1.1(8) . . . . ?
Tm2 N3 C17 C18 -164.9(4) . . . . ?
N3 C17 C18 C19 4.1(9) . . . . ?
C17 C18 C19 C20 -2.0(8) . . . . ?
C18 C19 C20 C25 -2.6(8) . . . . ?
C18 C19 C20 C21 177.4(5) . . . . ?
C26 N4 C21 C22 30.4(8) . . . . ?
C26 N4 C21 C20 -147.7(5) . . . . ?
C25 C20 C21 C22 -5.5(7) . . . . ?
C19 C20 C21 C22 174.5(5) . . . . ?
C25 C20 C21 N4 172.8(4) . . . . ?
C19 C20 C21 N4 -7.2(7) . . . . ?
N4 C21 C22 C23 -174.6(5) . . . . ?
C20 C21 C22 C23 3.5(8) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
Tm2 O2 C24 C23 -159.9(4) . . . . ?
Tm1 O2 C24 C23 3.3(8) 5_757 . . . ?
Tm2 O2 C24 C25 21.8(6) . . . . ?
Tm1 O2 C24 C25 -174.9(3) 5_757 . . . ?
C22 C23 C24 O2 178.3(5) . . . . ?
C22 C23 C24 C25 -3.4(7) . . . . ?
C17 N3 C25 C20 -3.8(7) . . . . ?
Tm2 N3 C25 C20 162.5(4) . . . . ?
C17 N3 C25 C24 178.6(5) . . . . ?
Tm2 N3 C25 C24 -15.1(5) . . . . ?
C19 C20 C25 N3 5.7(7) . . . . ?
C21 C20 C25 N3 -174.3(4) . . . . ?
C19 C20 C25 C24 -176.8(5) . . . . ?
C21 C20 C25 C24 3.2(7) . . . . ?
O2 C24 C25 N3 -2.7(7) . . . . ?
C23 C24 C25 N3 178.9(4) . . . . ?
O2 C24 C25 C20 179.6(4) . . . . ?
C23 C24 C25 C20 1.2(7) . . . . ?
C21 N4 C26 C27 177.1(5) . . . . ?
N4 C26 C27 C32 -175.2(5) . . . . ?
N4 C26 C27 C28 1.0(8) . . . . ?
C32 C27 C28 C29 -0.3(8) . . . . ?
C26 C27 C28 C29 -176.5(5) . . . . ?
C27 C28 C29 C30 1.7(8) . . . . ?
C28 C29 C30 C31 -2.6(9) . . . . ?
C28 C29 C30 F2 176.8(5) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
F2 C30 C31 C32 -177.6(5) . . . . ?
C30 C31 C32 C27 -0.2(9) . . . . ?
C28 C27 C32 C31 -0.5(8) . . . . ?
C26 C27 C32 C31 175.8(5) . . . . ?
C41 N5 C33 C34 0.7(9) . . . . ?
Tm2 N5 C33 C34 162.7(5) . . . . ?
N5 C33 C34 C35 -4.9(10) . . . . ?
C33 C34 C35 C36 5.3(10) . . . . ?
C34 C35 C36 C41 -1.9(9) . . . . ?
C34 C35 C36 C37 178.0(6) . . . . ?
C42' N6 C37 C38 -39.3(12) . . . . ?
C42 N6 C37 C38 19.5(13) . . . . ?
C42' N6 C37 C36 143.0(9) . . . . ?
C42 N6 C37 C36 -158.3(10) . . . . ?
C41 C36 C37 C38 4.1(9) . . . . ?
C35 C36 C37 C38 -175.9(6) . . . . ?
C41 C36 C37 N6 -178.1(5) . . . . ?
C35 C36 C37 N6 2.0(9) . . . . ?
N6 C37 C38 C39 -178.9(6) . . . . ?
C36 C37 C38 C39 -1.1(10) . . . . ?
C37 C38 C39 C40 -2.9(10) . . . . ?
Tm1 O3 C40 C39 -5.0(9) 5_757 . . . ?
Tm2 O3 C40 C39 160.8(4) . . . . ?
Tm1 O3 C40 C41 175.1(4) 5_757 . . . ?
Tm2 O3 C40 C41 -19.1(6) . . . . ?
C38 C39 C40 O3 -176.1(5) . . . . ?
C38 C39 C40 C41 3.8(8) . . . . ?
C35 C36 C41 C40 176.8(5) . . . . ?
C37 C36 C41 C40 -3.1(9) . . . . ?
C35 C36 C41 N5 -2.4(9) . . . . ?
C37 C36 C41 N5 177.7(5) . . . . ?
O3 C40 C41 C36 179.1(5) . . . . ?
C39 C40 C41 C36 -0.8(8) . . . . ?
O3 C40 C41 N5 -1.7(7) . . . . ?
C39 C40 C41 N5 178.4(5) . . . . ?
C33 N5 C41 C36 3.0(8) . . . . ?
Tm2 N5 C41 C36 -161.6(4) . . . . ?
C33 N5 C41 C40 -176.2(5) . . . . ?
Tm2 N5 C41 C40 19.2(6) . . . . ?
C37 N6 C42 C43 -175.4(13) . . . . ?
N6 C42 C43 C44 -174.1(15) . . . . ?
N6 C42 C43 C48 7(3) . . . . ?
C48 C43 C44 C45 -6(3) . . . . ?
C42 C43 C44 C45 174.9(16) . . . . ?
C48 C43 C44 C44 -157.9(17) . . . 3_656 ?
C42 C43 C44 C44 23(2) . . . 3_656 ?
C43 C44 C45 C46 6(3) . . . . ?
C44 C44 C45 C46 152.6(15) 3_656 . . . ?
C44 C45 C46 F3 178(2) . . . . ?
C44 C45 C46 C47 -2(3) . . . . ?
C45 C46 C47 C48 -2(4) . . . . ?
F3 C46 C47 C48 178(2) . . . . ?
C44 C43 C48 C47 3(3) . . . . ?
C42 C43 C48 C47 -178.6(19) . . . . ?
C46 C47 C48 C43 2(4) . . . . ?
C37 N6 C42' C43' 173.9(9) . . . . ?
N6 C42' C43' C44' -170.5(12) . . . . ?
N6 C42' C43' C48' 7(2) . . . . ?
C48' C43' C44' C45' 0(2) . . . . ?
C42' C43' C44' C45' 177.3(11) . . . . ?
C43' C44' C45' C46' 0.0(19) . . . . ?
C44' C45' C46' F3' -176.2(13) . . . . ?
C44' C45' C46' C47' -1(2) . . . . ?
C45' C46' C47' C48' 1(2) . . . . ?
F3' C46' C47' C48' 176.6(14) . . . . ?
C46' C47' C48' C43' 0(2) . . . . ?
C44' C43' C48' C47' 0(2) . . . . ?
C42' C43' C48' C47' -177.0(13) . . . . ?
Tm1 O4 C50 C51 12.0(9) . . . . ?
Tm1 O4 C50 C49 -169.2(4) . . . . ?
O4 C50 C51 C52 6.9(10) . . . . ?
C49 C50 C51 C52 -171.8(6) . . . . ?
Tm1 O5 C52 C51 -23.0(9) . . . . ?
Tm1 O5 C52 C53 159.1(5) . . . . ?
C50 C51 C52 O5 -1.6(10) . . . . ?
C50 C51 C52 C53 176.3(6) . . . . ?
Tm2 O6 C55 C56 15.6(9) . . . . ?
Tm2 O6 C55 C54 -166.7(5) . . . . ?
O6 C55 C56 C57 4.4(10) . . . . ?
C54 C55 C56 C57 -173.3(6) . . . . ?
Tm2 O7 C57 C56 -8.5(8) . . . . ?
Tm2 O7 C57 C58 171.5(4) . . . . ?
C55 C56 C57 O7 -8.2(9) . . . . ?
C55 C56 C57 C58 171.8(6) . . . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.246



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1401357'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 F6 N12 O16 Y4'
_chemical_formula_weight         2377.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.330(3)
_cell_length_b                   26.134(5)
_cell_length_c                   30.745(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11514(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    19386
_cell_measurement_theta_min      1.6934
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             4832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.072
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81029
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10134
_reflns_number_gt                7474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+7.2009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00174(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10134
_refine_ls_number_parameters     772
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Y1 Y 1.11488(3) 0.03374(2) 1.00965(2) 0.02575(14) Uani 1 1 d . . . . .
Y2 Y 0.94639(3) 0.06462(2) 0.91655(2) 0.02713(14) Uani 1 1 d . . . . .
F1 F 1.0674(2) 0.51095(10) 1.13677(10) 0.0503(8) Uani 1 1 d . . . . .
F2 F 0.7907(2) 0.44542(10) 1.17633(9) 0.0546(8) Uani 1 1 d . . . . .
O1 O 1.0559(2) 0.10154(10) 0.96634(9) 0.0277(7) Uani 1 1 d . . . . .
O2 O 0.8647(2) 0.05776(10) 0.98139(9) 0.0292(7) Uani 1 1 d . . . . .
O3 O 0.8487(2) -0.00946(11) 0.91819(9) 0.0322(7) Uani 1 1 d . . . . .
O4 O 1.2408(2) 0.08720(11) 1.01996(9) 0.0353(7) Uani 1 1 d . . . . .
O5 O 1.2241(2) 0.01299(11) 0.95800(9) 0.0349(7) Uani 1 1 d . . . . .
O6 O 1.0251(2) 0.01450(11) 0.86686(9) 0.0347(7) Uani 1 1 d . . . . .
O7 O 1.0091(2) 0.12115(11) 0.86770(9) 0.0344(7) Uani 1 1 d . . . . .
O8 O 0.9807(2) -0.00149(10) 1.04360(9) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.9479 0.0239 1.0625 0.034 Uiso 1 1 calc R U . . .
N1 N 1.0461(2) 0.10589(12) 1.05347(11) 0.0269(8) Uani 1 1 d . . . . .
N2 N 1.0423(3) 0.29084(13) 1.05209(12) 0.0335(9) Uani 1 1 d . . . . .
N3 N 0.8583(2) 0.14405(13) 0.93432(11) 0.0308(8) Uani 1 1 d . . . . .
N4 N 0.7768(3) 0.24338(13) 1.06192(12) 0.0345(9) Uani 1 1 d . . . . .
N5 N 0.8312(3) 0.05816(15) 0.85387(12) 0.0388(10) Uani 1 1 d . . . . .
N6 N 0.6870(3) -0.07330(17) 0.76241(14) 0.0552(12) Uani 1 1 d D . . . .
C1 C 1.0298(3) 0.10730(16) 1.09604(14) 0.0330(10) Uani 1 1 d . . . . .
H1A H 1.0256 0.0759 1.1115 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0184(4) 0.15292(17) 1.11908(15) 0.0382(11) Uani 1 1 d . . . . .
H2A H 1.0053 0.1522 1.1494 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0263(3) 0.19884(17) 1.09773(15) 0.0359(11) Uani 1 1 d . . . . .
H3A H 1.0221 0.2301 1.1134 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0407(3) 0.19920(15) 1.05256(14) 0.0290(10) Uani 1 1 d . . . . .
C5 C 1.0477(3) 0.24523(16) 1.02786(14) 0.0308(10) Uani 1 1 d . . . . .
C6 C 1.0550(3) 0.24122(16) 0.98342(14) 0.0318(10) Uani 1 1 d . . . . .
H6A H 1.0581 0.2716 0.9665 0.038 Uiso 1 1 calc R U . . .
C7 C 1.0580(3) 0.19369(16) 0.96212(14) 0.0306(10) Uani 1 1 d . . . . .
H7A H 1.0622 0.1928 0.9313 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0551(3) 0.14818(15) 0.98507(13) 0.0273(10) Uani 1 1 d . . . . .
C9 C 1.0475(3) 0.15154(15) 1.03128(13) 0.0279(10) Uani 1 1 d . . . . .
C10 C 1.0801(3) 0.33217(17) 1.03832(15) 0.0348(11) Uani 1 1 d . . . . .
H10A H 1.1117 0.3322 1.0111 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0754(3) 0.37926(16) 1.06381(15) 0.0328(10) Uani 1 1 d . . . . .
C12 C 1.0230(4) 0.38193(17) 1.10167(16) 0.0430(12) Uani 1 1 d . . . . .
H12A H 0.9875 0.3531 1.1106 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0214(4) 0.42584(17) 1.12666(17) 0.0465(13) Uani 1 1 d . . . . .
H13A H 0.9864 0.4273 1.1529 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0719(3) 0.46740(16) 1.11253(16) 0.0367(11) Uani 1 1 d . . . . .
C15 C 1.1231(3) 0.46730(17) 1.07522(16) 0.0372(11) Uani 1 1 d . . . . .
H15A H 1.1565 0.4969 1.0663 0.045 Uiso 1 1 calc R U . . .
C16 C 1.1253(3) 0.42265(17) 1.05050(15) 0.0354(11) Uani 1 1 d . . . . .
H16A H 1.1609 0.4216 1.0244 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8504(4) 0.18667(17) 0.91086(15) 0.0386(11) Uani 1 1 d . . . . .
H17A H 0.8680 0.1854 0.8811 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8176(4) 0.23330(17) 0.92755(15) 0.0409(12) Uani 1 1 d . . . . .
H18A H 0.8091 0.2619 0.9089 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7981(3) 0.23726(17) 0.97082(15) 0.0374(11) Uani 1 1 d . . . . .
H19A H 0.7786 0.2690 0.9828 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8073(3) 0.19357(16) 0.99768(14) 0.0305(10) Uani 1 1 d . . . . .
C21 C 0.7921(3) 0.19439(16) 1.04350(14) 0.0327(10) Uani 1 1 d . . . . .
C22 C 0.7956(3) 0.14898(16) 1.06594(14) 0.0323(10) Uani 1 1 d . . . . .
H22A H 0.7827 0.1492 1.0963 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8175(3) 0.10236(16) 1.04574(13) 0.0294(10) Uani 1 1 d . . . . .
H23A H 0.8169 0.0717 1.0624 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8397(3) 0.10026(16) 1.00209(13) 0.0296(10) Uani 1 1 d . . . . .
C25 C 0.8339(3) 0.14682(16) 0.97766(14) 0.0288(10) Uani 1 1 d . . . . .
C26 C 0.8040(3) 0.25196(17) 1.10047(15) 0.0359(11) Uani 1 1 d . . . . .
H26A H 0.8314 0.2248 1.1166 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7947(3) 0.30263(17) 1.12097(14) 0.0353(11) Uani 1 1 d . . . . .
C28 C 0.7539(3) 0.34377(17) 1.09918(15) 0.0368(11) Uani 1 1 d . . . . .
H28A H 0.7283 0.3387 1.0710 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7500(3) 0.39177(17) 1.11790(15) 0.0392(11) Uani 1 1 d . . . . .
H29A H 0.7210 0.4196 1.1034 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7895(4) 0.39776(18) 1.15822(16) 0.0429(12) Uani 1 1 d . . . . .
C31 C 0.8304(4) 0.35859(18) 1.18137(15) 0.0438(12) Uani 1 1 d . . . . .
H31A H 0.8564 0.3643 1.2094 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8323(3) 0.30982(18) 1.16214(15) 0.0400(11) Uani 1 1 d . . . . .
H32A H 0.8593 0.2818 1.1773 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8187(4) 0.0909(2) 0.82219(16) 0.0478(13) Uani 1 1 d . . . . .
H33A H 0.8419 0.1247 0.8257 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7731(3) 0.0787(2) 0.78348(16) 0.0456(13) Uani 1 1 d . . . . .
H34A H 0.7618 0.1047 0.7626 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7448(4) 0.0302(2) 0.77525(17) 0.0542(14) Uani 1 1 d . . . . .
H35A H 0.7178 0.0217 0.7480 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7560(4) -0.0078(2) 0.80802(15) 0.0434(12) Uani 1 1 d . . . . .
C37 C 0.7267(4) -0.0592(2) 0.80334(17) 0.0480(13) Uani 1 1 d . . . . .
C38 C 0.7346(4) -0.0919(2) 0.83830(16) 0.0492(13) Uani 1 1 d . . . . .
H38A H 0.7131 -0.1261 0.8355 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7730(3) -0.07619(17) 0.87767(14) 0.0363(11) Uani 1 1 d . . . . .
H39A H 0.7759 -0.0994 0.9014 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8073(3) -0.02685(16) 0.88256(14) 0.0317(10) Uani 1 1 d . . . . .
C41 C 0.7971(3) 0.00782(18) 0.84673(15) 0.0356(11) Uani 1 1 d . . . . .
F3 F 0.4733(14) -0.1924(8) 0.6114(7) 0.135(8) Uani 0.460(5) 1 d . U P A 1
C42 C 0.6339(8) -0.1141(4) 0.7625(3) 0.052(3) Uani 0.460(5) 1 d D U P A 1
H42A H 0.6199 -0.1298 0.7899 0.062 Uiso 0.460(5) 1 d R U P A 1
C43 C 0.5905(10) -0.1355(4) 0.7227(4) 0.051(3) Uani 0.460(5) 1 d D U P A 1
C44 C 0.5253(10) -0.1766(4) 0.7253(4) 0.063(4) Uani 0.460(5) 1 d . U P A 1
H44A H 0.5000 -0.1902 0.7500 0.075 Uiso 0.919(11) 2 d R U P A 1
C45 C 0.4795(10) -0.1951(5) 0.6871(4) 0.064(4) Uani 0.460(5) 1 d . U P A 1
H45A H 0.4293 -0.2197 0.6881 0.076 Uiso 0.460(5) 1 d R U P A 1
C46 C 0.5070(13) -0.1734(6) 0.6485(5) 0.062(4) Uani 0.460(5) 1 d . U P A 1
C47 C 0.5755(13) -0.1349(8) 0.6433(7) 0.063(6) Uani 0.460(5) 1 d . U P A 1
H47A H 0.5848 -0.1184 0.6158 0.075 Uiso 0.460(5) 1 d R U P A 1
C48 C 0.6188(14) -0.1133(7) 0.6812(7) 0.050(5) Uani 0.460(5) 1 d . U P A 1
H48A H 0.6730 -0.0917 0.6784 0.060 Uiso 0.460(5) 1 d R U P A 1
F3' F 0.5112(9) -0.1877(4) 0.6009(3) 0.065(3) Uani 0.540(5) 1 d . U P A 2
C42' C 0.7023(7) -0.1153(3) 0.7456(3) 0.048(3) Uani 0.540(5) 1 d D U P A 2
H42B H 0.7448 -0.1385 0.7598 0.057 Uiso 0.540(5) 1 d R U P A 2
C43' C 0.6562(8) -0.1323(3) 0.7052(3) 0.042(2) Uani 0.540(5) 1 d D U P A 2
C44' C 0.6665(7) -0.1827(4) 0.6930(3) 0.050(3) Uani 0.540(5) 1 d . U P A 2
H44B H 0.7063 -0.2048 0.7098 0.060 Uiso 0.540(5) 1 d R U P A 2
C45' C 0.6179(7) -0.2011(4) 0.6568(3) 0.048(3) Uani 0.540(5) 1 d . U P A 2
H45B H 0.6251 -0.2362 0.6479 0.058 Uiso 0.540(5) 1 d R U P A 2
C46' C 0.5612(9) -0.1693(4) 0.6347(3) 0.042(3) Uani 0.540(5) 1 d . U P A 2
C47' C 0.5467(10) -0.1180(5) 0.6462(5) 0.045(3) Uani 0.540(5) 1 d . U P A 2
H47B H 0.5030 -0.0966 0.6310 0.054 Uiso 0.540(5) 1 d R U P A 2
C48' C 0.5921(12) -0.0992(7) 0.6820(7) 0.057(5) Uani 0.540(5) 1 d . U P A 2
H48B H 0.5881 -0.0637 0.6904 0.068 Uiso 0.540(5) 1 d R U P A 2
C49 C 1.3892(4) 0.1248(2) 1.03069(19) 0.0604(16) Uani 1 1 d . . . . .
H49A H 1.3663 0.1321 1.0601 0.091 Uiso 1 1 calc R U . . .
H49B H 1.3889 0.1563 1.0134 0.091 Uiso 1 1 calc R U . . .
H49C H 1.4530 0.1114 1.0324 0.091 Uiso 1 1 calc R U . . .
C50 C 1.3269(3) 0.08567(18) 1.00949(15) 0.0368(11) Uani 1 1 d . . . . .
C51 C 1.3647(4) 0.05115(18) 0.98052(16) 0.0408(12) Uani 1 1 d . . . . .
H51A H 1.4305 0.0508 0.9771 0.049 Uiso 1 1 calc R U . . .
C52 C 1.3127(3) 0.01674(17) 0.95592(16) 0.0387(12) Uani 1 1 d . . . . .
C53 C 1.3617(4) -0.0178(2) 0.9235(2) 0.0639(18) Uani 1 1 d . . . . .
H53A H 1.3449 -0.0535 0.9292 0.096 Uiso 1 1 calc R U . . .
H53B H 1.4294 -0.0136 0.9263 0.096 Uiso 1 1 calc R U . . .
H53C H 1.3425 -0.0085 0.8939 0.096 Uiso 1 1 calc R U . . .
C54 C 1.0828(5) -0.0248(2) 0.80327(18) 0.075(2) Uani 1 1 d . . . . .
H54A H 1.0337 -0.0508 0.8049 0.112 Uiso 1 1 calc R U . . .
H54B H 1.1402 -0.0383 0.8162 0.112 Uiso 1 1 calc R U . . .
H54C H 1.0943 -0.0159 0.7728 0.112 Uiso 1 1 calc R U . . .
C55 C 1.0523(3) 0.02240(19) 0.82787(15) 0.0408(12) Uani 1 1 d . . . . .
C56 C 1.0581(3) 0.07037(18) 0.80823(15) 0.0414(12) Uani 1 1 d . . . . .
H56A H 1.0743 0.0716 0.7783 0.050 Uiso 1 1 calc R U . . .
C57 C 1.0416(3) 0.11683(18) 0.82940(14) 0.0365(11) Uani 1 1 d . . . . .
C58 C 1.0639(4) 0.16649(19) 0.80661(17) 0.0500(14) Uani 1 1 d . . . . .
H58A H 1.0082 0.1883 0.8062 0.075 Uiso 1 1 calc R U . . .
H58B H 1.0837 0.1594 0.7767 0.075 Uiso 1 1 calc R U . . .
H58C H 1.1143 0.1841 0.8221 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.294(3) . ?
Y1 O8 2.295(3) 5_757 ?
Y1 O4 2.304(3) . ?
Y1 O3 2.366(3) 5_757 ?
Y1 O1 2.372(3) . ?
Y1 O8 2.374(3) . ?
Y1 O2 2.425(3) 5_757 ?
Y1 N1 2.518(3) . ?
Y1 Y2 3.5392(7) 5_757 ?
Y1 Y1 3.7818(10) 5_757 ?
Y1 Y2 3.8307(8) . ?
Y2 O7 2.291(3) . ?
Y2 O8 2.306(3) 5_757 ?
Y2 O6 2.307(3) . ?
Y2 O2 2.319(3) . ?
Y2 O3 2.390(3) . ?
Y2 O1 2.396(3) . ?
Y2 N3 2.490(4) . ?
Y2 N5 2.543(4) . ?
Y2 Y1 3.5392(7) 5_757 ?
F1 C14 1.362(5) . ?
F2 C30 1.364(5) . ?
O1 C8 1.348(5) . ?
O2 C24 1.329(5) . ?
O2 Y1 2.425(3) 5_757 ?
O3 C40 1.326(5) . ?
O3 Y1 2.366(3) 5_757 ?
O4 C50 1.275(5) . ?
O5 C52 1.276(5) . ?
O6 C55 1.277(5) . ?
O7 C57 1.271(5) . ?
O8 Y1 2.295(3) 5_757 ?
O8 Y2 2.306(3) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.330(5) . ?
N1 C9 1.374(5) . ?
N2 C10 1.281(6) . ?
N2 C5 1.408(5) . ?
N3 C17 1.332(5) . ?
N3 C25 1.380(5) . ?
N4 C26 1.268(6) . ?
N4 C21 1.417(5) . ?
N5 C33 1.309(6) . ?
N5 C41 1.420(6) . ?
N6 C42' 1.233(7) . ?
N6 C42 1.311(8) . ?
N6 C37 1.429(6) . ?
C1 C2 1.396(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.373(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(6) . ?
C3 H3A 0.9500 . ?
C4 C9 1.410(5) . ?
C4 C5 1.426(6) . ?
C5 C6 1.374(6) . ?
C6 C7 1.405(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.428(6) . ?
C10 C11 1.461(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(7) . ?
C11 C16 1.402(6) . ?
C12 C13 1.381(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.362(7) . ?
C15 C16 1.393(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.363(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.415(6) . ?
C19 H19A 0.9500 . ?
C20 C25 1.420(6) . ?
C20 C21 1.425(6) . ?
C21 C22 1.374(6) . ?
C22 C23 1.403(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.432(6) . ?
C26 C27 1.473(6) . ?
C26 H26A 0.9500 . ?
C27 C32 1.388(6) . ?
C27 C28 1.396(6) . ?
C28 C29 1.381(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(7) . ?
C31 C32 1.405(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.353(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.425(7) . ?
C35 H35A 0.9500 . ?
C36 C41 1.390(7) . ?
C36 C37 1.415(7) . ?
C37 C38 1.377(7) . ?
C38 C39 1.392(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.434(6) . ?
F3 C46 1.33(2) . ?
C42 C43 1.482(9) . ?
C42 H42A 0.9571 . ?
C43 C44 1.427(16) . ?
C43 C48 1.46(2) . ?
C44 C45 1.430(17) . ?
C44 C44 1.68(2) 3_656 ?
C44 H44A 0.9134 . ?
C45 C46 1.37(2) . ?
C45 H45A 0.9635 . ?
C46 C47 1.41(3) . ?
C47 C48 1.44(3) . ?
C47 H47A 0.9573 . ?
C48 H48A 0.9633 . ?
F3' C46' 1.350(16) . ?
C42' C43' 1.475(8) . ?
C42' H42B 0.9618 . ?
C43' C44' 1.378(12) . ?
C43' C48' 1.449(19) . ?
C44' C45' 1.399(13) . ?
C44' H44B 0.9613 . ?
C45' C46' 1.346(14) . ?
C45' H45B 0.9639 . ?
C46' C47' 1.402(17) . ?
C47' C48' 1.37(2) . ?
C47' H47B 0.9615 . ?
C48' H48B 0.9638 . ?
C49 C50 1.506(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.378(7) . ?
C51 C52 1.391(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.517(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.512(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.394(7) . ?
C56 C57 1.398(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.509(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y1 O8 79.99(11) . 5_757 ?
O5 Y1 O4 72.81(11) . . ?
O8 Y1 O4 142.01(10) 5_757 . ?
O5 Y1 O3 115.80(11) . 5_757 ?
O8 Y1 O3 134.61(10) 5_757 5_757 ?
O4 Y1 O3 81.99(10) . 5_757 ?
O5 Y1 O1 91.77(10) . . ?
O8 Y1 O1 70.21(9) 5_757 . ?
O4 Y1 O1 84.44(10) . . ?
O3 Y1 O1 143.64(10) 5_757 . ?
O5 Y1 O8 139.92(10) . . ?
O8 Y1 O8 71.82(11) 5_757 . ?
O4 Y1 O8 144.01(10) . . ?
O3 Y1 O8 70.28(10) 5_757 . ?
O1 Y1 O8 104.36(10) . . ?
O5 Y1 O2 76.30(10) . 5_757 ?
O8 Y1 O2 77.94(10) 5_757 5_757 ?
O4 Y1 O2 119.18(11) . 5_757 ?
O3 Y1 O2 66.57(10) 5_757 5_757 ?
O1 Y1 O2 147.51(9) . 5_757 ?
O8 Y1 O2 70.47(10) . 5_757 ?
O5 Y1 N1 144.49(11) . . ?
O8 Y1 N1 115.05(10) 5_757 . ?
O4 Y1 N1 77.22(11) . . ?
O3 Y1 N1 77.61(10) 5_757 . ?
O1 Y1 N1 66.52(10) . . ?
O8 Y1 N1 74.83(10) . . ?
O2 Y1 N1 136.47(10) 5_757 . ?
O5 Y1 Y2 116.19(8) . 5_757 ?
O8 Y1 Y2 92.45(7) 5_757 5_757 ?
O4 Y1 Y2 123.12(8) . 5_757 ?
O3 Y1 Y2 42.17(7) 5_757 5_757 ?
O1 Y1 Y2 144.50(7) . 5_757 ?
O8 Y1 Y2 40.14(7) . 5_757 ?
O2 Y1 Y2 40.62(7) 5_757 5_757 ?
N1 Y1 Y2 95.96(8) . 5_757 ?
O5 Y1 Y1 112.01(8) . 5_757 ?
O8 Y1 Y1 36.61(7) 5_757 5_757 ?
O4 Y1 Y1 170.46(8) . 5_757 ?
O3 Y1 Y1 102.38(7) 5_757 5_757 ?
O1 Y1 Y1 87.14(7) . 5_757 ?
O8 Y1 Y1 35.20(7) . 5_757 ?
O2 Y1 Y1 70.32(7) 5_757 5_757 ?
N1 Y1 Y1 95.31(8) . 5_757 ?
Y2 Y1 Y1 62.999(14) 5_757 5_757 ?
O5 Y1 Y2 87.84(8) . . ?
O8 Y1 Y2 33.71(7) 5_757 . ?
O4 Y1 Y2 117.95(8) . . ?
O3 Y1 Y2 153.68(8) 5_757 . ?
O1 Y1 Y2 36.75(7) . . ?
O8 Y1 Y2 84.24(7) . . ?
O2 Y1 Y2 111.65(7) 5_757 . ?
N1 Y1 Y2 89.74(8) . . ?
Y2 Y1 Y2 118.405(16) 5_757 . ?
Y1 Y1 Y2 55.406(14) 5_757 . ?
O7 Y2 O8 129.19(11) . 5_757 ?
O7 Y2 O6 74.93(11) . . ?
O8 Y2 O6 73.97(10) 5_757 . ?
O7 Y2 O2 144.27(10) . . ?
O8 Y2 O2 73.56(10) 5_757 . ?
O6 Y2 O2 140.57(10) . . ?
O7 Y2 O3 140.02(10) . . ?
O8 Y2 O3 71.02(10) 5_757 . ?
O6 Y2 O3 80.83(11) . . ?
O2 Y2 O3 67.88(10) . . ?
O7 Y2 O1 84.38(10) . . ?
O8 Y2 O1 69.61(9) 5_757 . ?
O6 Y2 O1 109.35(10) . . ?
O2 Y2 O1 79.20(10) . . ?
O3 Y2 O1 134.17(9) . . ?
O7 Y2 N3 78.77(11) . . ?
O8 Y2 N3 135.21(11) 5_757 . ?
O6 Y2 N3 150.05(11) . . ?
O2 Y2 N3 67.65(11) . . ?
O3 Y2 N3 111.94(11) . . ?
O1 Y2 N3 81.73(11) . . ?
O7 Y2 N5 78.51(12) . . ?
O8 Y2 N5 130.50(11) 5_757 . ?
O6 Y2 N5 77.18(12) . . ?
O2 Y2 N5 108.56(12) . . ?
O3 Y2 N5 65.27(11) . . ?
O1 Y2 N5 159.45(11) . . ?
N3 Y2 N5 83.83(12) . . ?
O7 Y2 Y1 170.45(8) . 5_757 ?
O8 Y2 Y1 41.59(7) 5_757 5_757 ?
O6 Y2 Y1 97.67(8) . 5_757 ?
O2 Y2 Y1 42.90(7) . 5_757 ?
O3 Y2 Y1 41.65(7) . 5_757 ?
O1 Y2 Y1 92.60(7) . 5_757 ?
N3 Y2 Y1 109.82(8) . 5_757 ?
N5 Y2 Y1 106.05(9) . 5_757 ?
O7 Y2 Y1 112.24(8) . . ?
O8 Y2 Y1 33.53(7) 5_757 . ?
O6 Y2 Y1 93.84(8) . . ?
O2 Y2 Y1 70.11(8) . . ?
O3 Y2 Y1 100.54(7) . . ?
O1 Y2 Y1 36.33(6) . . ?
N3 Y2 Y1 109.34(8) . . ?
N5 Y2 Y1 164.02(9) . . ?
Y1 Y2 Y1 61.595(16) 5_757 . ?
C8 O1 Y1 116.0(2) . . ?
C8 O1 Y2 129.1(2) . . ?
Y1 O1 Y2 106.93(10) . . ?
C24 O2 Y2 118.9(3) . . ?
C24 O2 Y1 143.3(3) . 5_757 ?
Y2 O2 Y1 96.47(10) . 5_757 ?
C40 O3 Y1 141.4(3) . 5_757 ?
C40 O3 Y2 121.5(3) . . ?
Y1 O3 Y2 96.18(10) 5_757 . ?
C50 O4 Y1 134.7(3) . . ?
C52 O5 Y1 134.1(3) . . ?
C55 O6 Y2 132.8(3) . . ?
C57 O7 Y2 133.9(3) . . ?
Y1 O8 Y2 112.76(11) 5_757 5_757 ?
Y1 O8 Y1 108.18(11) 5_757 . ?
Y2 O8 Y1 98.27(11) 5_757 . ?
Y1 O8 H8 112.3 5_757 . ?
Y2 O8 H8 112.3 5_757 . ?
Y1 O8 H8 112.3 . . ?
C1 N1 C9 117.8(3) . . ?
C1 N1 Y1 128.0(3) . . ?
C9 N1 Y1 112.3(2) . . ?
C10 N2 C5 121.1(4) . . ?
C17 N3 C25 117.2(4) . . ?
C17 N3 Y2 128.4(3) . . ?
C25 N3 Y2 112.6(3) . . ?
C26 N4 C21 119.0(4) . . ?
C33 N5 C41 116.4(4) . . ?
C33 N5 Y2 127.5(3) . . ?
C41 N5 Y2 113.7(3) . . ?
C42' N6 C37 121.8(6) . . ?
C42 N6 C37 115.9(6) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C9 117.6(4) . . ?
C3 C4 C5 122.9(4) . . ?
C9 C4 C5 119.5(4) . . ?
C6 C5 N2 126.5(4) . . ?
C6 C5 C4 118.1(4) . . ?
N2 C5 C4 115.4(4) . . ?
C5 C6 C7 122.2(4) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
O1 C8 C7 124.0(4) . . ?
O1 C8 C9 118.8(3) . . ?
C7 C8 C9 117.2(4) . . ?
N1 C9 C4 122.4(4) . . ?
N1 C9 C8 116.2(3) . . ?
C4 C9 C8 121.4(4) . . ?
N2 C10 C11 120.9(4) . . ?
N2 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C16 118.7(4) . . ?
C12 C11 C10 121.2(4) . . ?
C16 C11 C10 120.1(4) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C15 C14 F1 119.2(4) . . ?
C15 C14 C13 123.2(4) . . ?
F1 C14 C13 117.5(4) . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
N3 C17 C18 123.8(4) . . ?
N3 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C25 117.8(4) . . ?
C19 C20 C21 123.4(4) . . ?
C25 C20 C21 118.8(4) . . ?
C22 C21 N4 125.8(4) . . ?
C22 C21 C20 118.6(4) . . ?
N4 C21 C20 115.6(4) . . ?
C21 C22 C23 122.4(4) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
O2 C24 C23 124.1(4) . . ?
O2 C24 C25 118.3(4) . . ?
C23 C24 C25 117.5(4) . . ?
N3 C25 C20 122.1(4) . . ?
N3 C25 C24 116.6(4) . . ?
C20 C25 C24 121.3(4) . . ?
N4 C26 C27 122.1(4) . . ?
N4 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C32 C27 C28 119.8(4) . . ?
C32 C27 C26 118.5(4) . . ?
C28 C27 C26 121.7(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 C28 117.6(4) . . ?
C30 C29 H29A 121.2 . . ?
C28 C29 H29A 121.2 . . ?
F2 C30 C29 118.6(4) . . ?
F2 C30 C31 117.5(4) . . ?
C29 C30 C31 123.9(4) . . ?
C30 C31 C32 117.7(4) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C27 C32 C31 119.9(5) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
N5 C33 C34 123.3(5) . . ?
N5 C33 H33A 118.4 . . ?
C34 C33 H33A 118.4 . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C41 C36 C37 119.5(5) . . ?
C41 C36 C35 116.6(5) . . ?
C37 C36 C35 123.9(5) . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 N6 124.1(5) . . ?
C36 C37 N6 116.9(5) . . ?
C37 C38 C39 121.9(5) . . ?
C37 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
O3 C40 C39 124.5(4) . . ?
O3 C40 C41 117.6(4) . . ?
C39 C40 C41 117.9(4) . . ?
C36 C41 N5 123.4(4) . . ?
C36 C41 C40 121.0(4) . . ?
N5 C41 C40 115.6(4) . . ?
N6 C42 C43 123.2(9) . . ?
N6 C42 H42A 118.2 . . ?
C43 C42 H42A 118.5 . . ?
C44 C43 C48 121.9(12) . . ?
C44 C43 C42 120.8(11) . . ?
C48 C43 C42 117.2(12) . . ?
C43 C44 C45 120.7(12) . . ?
C43 C44 C44 109.4(9) . 3_656 ?
C45 C44 C44 122.9(14) . 3_656 ?
C43 C44 H44A 126.8 . . ?
C45 C44 H44A 111.6 . . ?
C44 C44 H44A 22.9 3_656 . ?
C46 C45 C44 116.0(13) . . ?
C46 C45 H45A 121.2 . . ?
C44 C45 H45A 122.8 . . ?
F3 C46 C45 118.8(16) . . ?
F3 C46 C47 114.6(18) . . ?
C45 C46 C47 126.3(15) . . ?
C46 C47 C48 119.2(17) . . ?
C46 C47 H47A 121.2 . . ?
C48 C47 H47A 118.5 . . ?
C47 C48 C43 115.7(16) . . ?
C47 C48 H48A 120.6 . . ?
C43 C48 H48A 122.1 . . ?
N6 C42' C43' 122.7(8) . . ?
N6 C42' H42B 118.8 . . ?
C43' C42' H42B 118.4 . . ?
C44' C43' C48' 120.3(10) . . ?
C44' C43' C42' 118.0(8) . . ?
C48' C43' C42' 121.3(10) . . ?
C43' C44' C45' 119.5(9) . . ?
C43' C44' H44B 119.4 . . ?
C45' C44' H44B 121.1 . . ?
C46' C45' C44' 119.4(9) . . ?
C46' C45' H45B 120.8 . . ?
C44' C45' H45B 119.9 . . ?
C45' C46' F3' 119.2(10) . . ?
C45' C46' C47' 123.6(11) . . ?
F3' C46' C47' 117.2(10) . . ?
C48' C47' C46' 118.4(13) . . ?
C48' C47' H47B 119.6 . . ?
C46' C47' H47B 121.9 . . ?
C47' C48' C43' 118.9(14) . . ?
C47' C48' H48B 122.0 . . ?
C43' C48' H48B 118.8 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.3(4) . . ?
O4 C50 C49 116.3(4) . . ?
C51 C50 C49 119.4(5) . . ?
C50 C51 C52 124.4(5) . . ?
C50 C51 H51A 117.8 . . ?
C52 C51 H51A 117.8 . . ?
O5 C52 C51 123.7(4) . . ?
O5 C52 C53 116.6(4) . . ?
C51 C52 C53 119.6(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 124.7(4) . . ?
O6 C55 C54 115.2(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C57 124.7(4) . . ?
C55 C56 H56A 117.6 . . ?
C57 C56 H56A 117.6 . . ?
O7 C57 C56 124.8(4) . . ?
O7 C57 C58 115.5(4) . . ?
C56 C57 C58 119.7(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -3.0(7) . . . . ?
Y1 N1 C1 C2 160.1(4) . . . . ?
N1 C1 C2 C3 -1.5(7) . . . . ?
C1 C2 C3 C4 3.4(7) . . . . ?
C2 C3 C4 C9 -0.8(7) . . . . ?
C2 C3 C4 C5 178.7(4) . . . . ?
C10 N2 C5 C6 -28.8(7) . . . . ?
C10 N2 C5 C4 154.1(4) . . . . ?
C3 C4 C5 C6 -175.4(4) . . . . ?
C9 C4 C5 C6 4.1(6) . . . . ?
C3 C4 C5 N2 2.0(6) . . . . ?
C9 C4 C5 N2 -178.5(4) . . . . ?
N2 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
Y1 O1 C8 C7 154.4(3) . . . . ?
Y2 O1 C8 C7 -60.9(5) . . . . ?
Y1 O1 C8 C9 -27.8(5) . . . . ?
Y2 O1 C8 C9 116.9(4) . . . . ?
C6 C7 C8 O1 178.6(4) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C1 N1 C9 C4 5.8(6) . . . . ?
Y1 N1 C9 C4 -159.9(3) . . . . ?
C1 N1 C9 C8 -173.4(4) . . . . ?
Y1 N1 C9 C8 20.9(4) . . . . ?
C3 C4 C9 N1 -3.9(6) . . . . ?
C5 C4 C9 N1 176.6(4) . . . . ?
C3 C4 C9 C8 175.2(4) . . . . ?
C5 C4 C9 C8 -4.3(6) . . . . ?
O1 C8 C9 N1 3.0(6) . . . . ?
C7 C8 C9 N1 -179.0(4) . . . . ?
O1 C8 C9 C4 -176.2(4) . . . . ?
C7 C8 C9 C4 1.8(6) . . . . ?
C5 N2 C10 C11 -179.2(4) . . . . ?
N2 C10 C11 C12 -5.8(7) . . . . ?
N2 C10 C11 C16 173.4(4) . . . . ?
C16 C11 C12 C13 -1.7(8) . . . . ?
C10 C11 C12 C13 177.5(5) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C12 C13 C14 F1 178.0(4) . . . . ?
F1 C14 C15 C16 -178.8(4) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C11 0.4(7) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C10 C11 C16 C15 -178.4(4) . . . . ?
C25 N3 C17 C18 -1.0(7) . . . . ?
Y2 N3 C17 C18 -164.7(4) . . . . ?
N3 C17 C18 C19 4.6(8) . . . . ?
C17 C18 C19 C20 -2.9(7) . . . . ?
C18 C19 C20 C25 -1.9(7) . . . . ?
C18 C19 C20 C21 177.4(4) . . . . ?
C26 N4 C21 C22 30.3(7) . . . . ?
C26 N4 C21 C20 -148.1(4) . . . . ?
C19 C20 C21 C22 174.9(4) . . . . ?
C25 C20 C21 C22 -5.8(6) . . . . ?
C19 C20 C21 N4 -6.6(7) . . . . ?
C25 C20 C21 N4 172.7(4) . . . . ?
N4 C21 C22 C23 -175.5(4) . . . . ?
C20 C21 C22 C23 2.8(7) . . . . ?
C21 C22 C23 C24 2.2(7) . . . . ?
Y2 O2 C24 C23 -159.4(3) . . . . ?
Y1 O2 C24 C23 3.7(8) 5_757 . . . ?
Y2 O2 C24 C25 21.8(5) . . . . ?
Y1 O2 C24 C25 -175.2(3) 5_757 . . . ?
C22 C23 C24 O2 177.2(4) . . . . ?
C22 C23 C24 C25 -3.9(6) . . . . ?
C17 N3 C25 C20 -4.2(6) . . . . ?
Y2 N3 C25 C20 162.1(3) . . . . ?
C17 N3 C25 C24 178.0(4) . . . . ?
Y2 N3 C25 C24 -15.8(5) . . . . ?
C19 C20 C25 N3 5.6(7) . . . . ?
C21 C20 C25 N3 -173.7(4) . . . . ?
C19 C20 C25 C24 -176.6(4) . . . . ?
C21 C20 C25 C24 4.0(7) . . . . ?
O2 C24 C25 N3 -2.4(6) . . . . ?
C23 C24 C25 N3 178.7(4) . . . . ?
O2 C24 C25 C20 179.7(4) . . . . ?
C23 C24 C25 C20 0.8(7) . . . . ?
C21 N4 C26 C27 176.9(4) . . . . ?
N4 C26 C27 C32 -175.5(4) . . . . ?
N4 C26 C27 C28 1.0(7) . . . . ?
C32 C27 C28 C29 -0.1(7) . . . . ?
C26 C27 C28 C29 -176.5(4) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C28 C29 C30 F2 176.7(4) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
F2 C30 C31 C32 -177.8(4) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
C26 C27 C32 C31 175.6(4) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C41 N5 C33 C34 1.3(7) . . . . ?
Y2 N5 C33 C34 162.3(4) . . . . ?
N5 C33 C34 C35 -4.9(8) . . . . ?
C33 C34 C35 C36 4.5(8) . . . . ?
C34 C35 C36 C41 -0.7(8) . . . . ?
C34 C35 C36 C37 178.3(5) . . . . ?
C41 C36 C37 C38 3.8(8) . . . . ?
C35 C36 C37 C38 -175.2(5) . . . . ?
C41 C36 C37 N6 -178.5(4) . . . . ?
C35 C36 C37 N6 2.6(8) . . . . ?
C42' N6 C37 C38 -40.4(10) . . . . ?
C42 N6 C37 C38 18.9(10) . . . . ?
C42' N6 C37 C36 142.0(8) . . . . ?
C42 N6 C37 C36 -158.7(8) . . . . ?
C36 C37 C38 C39 -1.9(8) . . . . ?
N6 C37 C38 C39 -179.4(5) . . . . ?
C37 C38 C39 C40 -1.7(8) . . . . ?
Y1 O3 C40 C39 -5.6(7) 5_757 . . . ?
Y2 O3 C40 C39 160.3(4) . . . . ?
Y1 O3 C40 C41 174.3(3) 5_757 . . . ?
Y2 O3 C40 C41 -19.8(5) . . . . ?
C38 C39 C40 O3 -176.9(4) . . . . ?
C38 C39 C40 C41 3.2(7) . . . . ?
C37 C36 C41 N5 178.1(4) . . . . ?
C35 C36 C41 N5 -2.9(7) . . . . ?
C37 C36 C41 C40 -2.3(7) . . . . ?
C35 C36 C41 C40 176.8(4) . . . . ?
C33 N5 C41 C36 2.6(7) . . . . ?
Y2 N5 C41 C36 -161.0(4) . . . . ?
C33 N5 C41 C40 -177.1(4) . . . . ?
Y2 N5 C41 C40 19.4(5) . . . . ?
O3 C40 C41 C36 178.8(4) . . . . ?
C39 C40 C41 C36 -1.3(7) . . . . ?
O3 C40 C41 N5 -1.5(6) . . . . ?
C39 C40 C41 N5 178.4(4) . . . . ?
C37 N6 C42 C43 -177.3(10) . . . . ?
N6 C42 C43 C44 -173.2(11) . . . . ?
N6 C42 C43 C48 8(2) . . . . ?
C48 C43 C44 C45 -5(2) . . . . ?
C42 C43 C44 C45 176.3(12) . . . . ?
C48 C43 C44 C44 -156.4(15) . . . 3_656 ?
C42 C43 C44 C44 24.9(18) . . . 3_656 ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C44 C45 C46 151.9(11) 3_656 . . . ?
C44 C45 C46 F3 173.8(16) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
F3 C46 C47 C48 -177.7(18) . . . . ?
C45 C46 C47 C48 -4(3) . . . . ?
C46 C47 C48 C43 3(3) . . . . ?
C44 C43 C48 C47 1(2) . . . . ?
C42 C43 C48 C47 179.9(15) . . . . ?
C37 N6 C42' C43' 174.9(8) . . . . ?
N6 C42' C43' C44' -169.8(10) . . . . ?
N6 C42' C43' C48' 2.3(18) . . . . ?
C48' C43' C44' C45' 2.9(18) . . . . ?
C42' C43' C44' C45' 175.1(10) . . . . ?
C43' C44' C45' C46' -0.6(16) . . . . ?
C44' C45' C46' F3' -177.1(11) . . . . ?
C44' C45' C46' C47' -1(2) . . . . ?
C45' C46' C47' C48' -1(2) . . . . ?
F3' C46' C47' C48' 176.0(14) . . . . ?
C46' C47' C48' C43' 3(2) . . . . ?
C44' C43' C48' C47' -4(2) . . . . ?
C42' C43' C48' C47' -176.0(13) . . . . ?
Y1 O4 C50 C51 11.8(7) . . . . ?
Y1 O4 C50 C49 -168.4(3) . . . . ?
O4 C50 C51 C52 6.3(8) . . . . ?
C49 C50 C51 C52 -173.5(5) . . . . ?
Y1 O5 C52 C51 -22.9(7) . . . . ?
Y1 O5 C52 C53 159.0(4) . . . . ?
C50 C51 C52 O5 -1.0(8) . . . . ?
C50 C51 C52 C53 177.1(5) . . . . ?
Y2 O6 C55 C56 15.4(7) . . . . ?
Y2 O6 C55 C54 -166.8(4) . . . . ?
O6 C55 C56 C57 5.0(8) . . . . ?
C54 C55 C56 C57 -172.7(5) . . . . ?
Y2 O7 C57 C56 -8.9(7) . . . . ?
Y2 O7 C57 C58 171.7(3) . . . . ?
C55 C56 C57 O7 -8.4(8) . . . . ?
C55 C56 C57 C58 170.9(5) . . . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1404811'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 Dy4 F6 N12 O16'
_chemical_formula_weight         2671.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.296(3)
_cell_length_b                   26.078(5)
_cell_length_c                   30.889(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11516(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    21809
_cell_measurement_theta_min      1.9410
_cell_measurement_theta_max      27.8864

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             5264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.642
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            96598
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         27.893
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13656
_reflns_number_gt                10919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+23.0830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13656
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 1.11579(2) 0.03399(2) 1.00986(2) 0.01916(7) Uani 1 1 d . . . . .
Dy2 Dy 0.94613(2) 0.06547(2) 0.91628(2) 0.02057(7) Uani 1 1 d . . . . .
F1 F 1.0675(2) 0.51210(13) 1.13764(12) 0.0449(9) Uani 1 1 d . . . . .
F2 F 0.7908(3) 0.44647(13) 1.17637(12) 0.0498(10) Uani 1 1 d . . . . .
O1 O 1.0568(2) 0.10234(12) 0.96641(10) 0.0213(7) Uani 1 1 d . . . . .
O2 O 0.8644(2) 0.05842(13) 0.98103(10) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.8476(2) -0.00931(13) 0.91773(11) 0.0263(8) Uani 1 1 d . . . . .
O4 O 1.2435(2) 0.08721(14) 1.02025(11) 0.0275(8) Uani 1 1 d . . . . .
O5 O 1.2253(2) 0.01286(13) 0.95823(11) 0.0287(8) Uani 1 1 d . . . . .
O6 O 1.0261(3) 0.01491(14) 0.86689(11) 0.0297(8) Uani 1 1 d . . . . .
O7 O 1.0095(3) 0.12186(14) 0.86727(11) 0.0299(8) Uani 1 1 d . . . . .
O8 O 0.9804(2) -0.00141(12) 1.04354(10) 0.0196(7) Uani 1 1 d . . . . .
H8 H 0.9475 0.0241 1.0623 0.024 Uiso 1 1 calc R U . . .
N1 N 1.0460(3) 0.10644(16) 1.05355(13) 0.0218(9) Uani 1 1 d . . . . .
N2 N 1.0437(3) 0.29191(16) 1.05261(15) 0.0283(10) Uani 1 1 d . . . . .
N3 N 0.8574(3) 0.14575(16) 0.93429(13) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.7769(3) 0.24432(16) 1.06190(14) 0.0279(10) Uani 1 1 d . . . . .
N5 N 0.8308(3) 0.05843(19) 0.85341(14) 0.0338(11) Uani 1 1 d . . . . .
N6 N 0.6876(4) -0.0737(2) 0.76232(16) 0.0477(14) Uani 1 1 d D . . . .
C1 C 1.0293(3) 0.1073(2) 1.09587(16) 0.0260(11) Uani 1 1 d . . . . .
H1A H 1.0243 0.0756 1.1109 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0186(4) 0.1536(2) 1.11933(17) 0.0304(12) Uani 1 1 d . . . . .
H2A H 1.0060 0.1529 1.1495 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0266(4) 0.1993(2) 1.09773(17) 0.0289(12) Uani 1 1 d . . . . .
H3A H 1.0226 0.2307 1.1132 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0410(3) 0.1998(2) 1.05228(16) 0.0241(11) Uani 1 1 d . . . . .
C5 C 1.0480(3) 0.24570(19) 1.02831(17) 0.0233(11) Uani 1 1 d . . . . .
C6 C 1.0566(4) 0.2421(2) 0.98382(17) 0.0268(11) Uani 1 1 d . . . . .
H6A H 1.0615 0.2727 0.9673 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0583(3) 0.19482(19) 0.96248(16) 0.0242(11) Uani 1 1 d . . . . .
H7A H 1.0611 0.1941 0.9318 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0560(3) 0.14884(19) 0.98525(15) 0.0210(10) Uani 1 1 d . . . . .
C9 C 1.0479(3) 0.15193(18) 1.03163(16) 0.0202(10) Uani 1 1 d . . . . .
C10 C 1.0820(4) 0.3332(2) 1.03888(17) 0.0274(11) Uani 1 1 d . . . . .
H10A H 1.1138 0.3331 1.0119 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0773(4) 0.38048(19) 1.06452(17) 0.0271(11) Uani 1 1 d . . . . .
C12 C 1.0245(4) 0.3826(2) 1.10291(19) 0.0370(14) Uani 1 1 d . . . . .
H12A H 0.9894 0.3535 1.1117 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0231(4) 0.4261(2) 1.1277(2) 0.0399(15) Uani 1 1 d . . . . .
H13A H 0.9889 0.4273 1.1540 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0725(4) 0.4681(2) 1.11351(19) 0.0330(13) Uani 1 1 d . . . . .
C15 C 1.1232(4) 0.4681(2) 1.07602(19) 0.0341(13) Uani 1 1 d . . . . .
H15A H 1.1560 0.4979 1.0670 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1258(4) 0.42378(19) 1.05159(18) 0.0280(12) Uani 1 1 d . . . . .
H16A H 1.1613 0.4230 1.0256 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8502(4) 0.1881(2) 0.91125(18) 0.0310(12) Uani 1 1 d . . . . .
H17A H 0.8679 0.1870 0.8816 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8177(4) 0.2347(2) 0.92806(18) 0.0351(13) Uani 1 1 d . . . . .
H18A H 0.8097 0.2635 0.9096 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7978(4) 0.2385(2) 0.97103(18) 0.0292(12) Uani 1 1 d . . . . .
H19A H 0.7774 0.2701 0.9830 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8077(3) 0.19468(19) 0.99772(16) 0.0222(10) Uani 1 1 d . . . . .
C21 C 0.7925(3) 0.19520(19) 1.04329(17) 0.0256(11) Uani 1 1 d . . . . .
C22 C 0.7952(3) 0.1493(2) 1.06539(16) 0.0259(11) Uani 1 1 d . . . . .
H22A H 0.7812 0.1493 1.0955 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8175(3) 0.1032(2) 1.04571(16) 0.0247(11) Uani 1 1 d . . . . .
H23A H 0.8176 0.0725 1.0623 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8398(3) 0.10152(19) 1.00162(15) 0.0218(10) Uani 1 1 d . . . . .
C25 C 0.8330(3) 0.1481(2) 0.97800(16) 0.0236(11) Uani 1 1 d . . . . .
C26 C 0.8036(4) 0.2530(2) 1.10031(18) 0.0304(12) Uani 1 1 d . . . . .
H26A H 0.8306 0.2258 1.1164 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7945(4) 0.3034(2) 1.12100(18) 0.0301(12) Uani 1 1 d . . . . .
C28 C 0.7532(4) 0.3449(2) 1.09906(17) 0.0306(12) Uani 1 1 d . . . . .
H28A H 0.7276 0.3401 1.0710 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7499(4) 0.3928(2) 1.11835(18) 0.0345(13) Uani 1 1 d . . . . .
H29A H 0.7204 0.4209 1.1043 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7901(4) 0.3986(2) 1.15818(19) 0.0344(13) Uani 1 1 d . . . . .
C31 C 0.8303(4) 0.3593(2) 1.18128(19) 0.0376(14) Uani 1 1 d . . . . .
H31A H 0.8555 0.3650 1.2093 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8328(4) 0.3110(2) 1.16214(18) 0.0331(13) Uani 1 1 d . . . . .
H32A H 0.8606 0.2831 1.1771 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8176(4) 0.0907(3) 0.82220(19) 0.0423(15) Uani 1 1 d . . . . .
H33A H 0.8400 0.1247 0.8261 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7730(4) 0.0795(3) 0.78340(19) 0.0410(15) Uani 1 1 d . . . . .
H34A H 0.7617 0.1058 0.7627 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7458(4) 0.0302(3) 0.77546(19) 0.0481(17) Uani 1 1 d . . . . .
H35A H 0.7197 0.0213 0.7482 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7565(4) -0.0073(2) 0.80770(18) 0.0359(13) Uani 1 1 d . . . . .
C37 C 0.7270(4) -0.0592(3) 0.80304(19) 0.0400(14) Uani 1 1 d . . . . .
C38 C 0.7359(4) -0.0925(3) 0.8378(2) 0.0428(15) Uani 1 1 d . . . . .
H38A H 0.7160 -0.1271 0.8347 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7736(4) -0.0762(2) 0.87715(17) 0.0301(12) Uani 1 1 d . . . . .
H39A H 0.7762 -0.0994 0.9009 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8075(4) -0.0264(2) 0.88202(16) 0.0268(11) Uani 1 1 d . . . . .
C41 C 0.7971(4) 0.0079(2) 0.84637(17) 0.0295(12) Uani 1 1 d . . . . .
F3 F 0.4701(15) -0.1924(9) 0.6128(7) 0.123(8) Uani 0.438(6) 1 d . U P A 1
C42 C 0.6356(10) -0.1143(5) 0.7616(4) 0.051(4) Uani 0.438(6) 1 d D U P A 1
H42A H 0.6216 -0.1300 0.7890 0.061 Uiso 0.438(6) 1 d R U P A 1
C43 C 0.5925(10) -0.1361(5) 0.7221(4) 0.039(3) Uani 0.438(6) 1 d D U P A 1
C44 C 0.5248(11) -0.1761(6) 0.7250(5) 0.052(4) Uani 0.438(6) 1 d . U P A 1
H44A H 0.5000 -0.1897 0.7500 0.063 Uiso 0.876(12) 2 d R U P A 1
C45 C 0.4784(12) -0.1932(6) 0.6871(5) 0.054(4) Uani 0.438(6) 1 d . U P A 1
H45A H 0.4282 -0.2177 0.6882 0.064 Uiso 0.438(6) 1 d R U P A 1
C46 C 0.5106(14) -0.1750(7) 0.6485(6) 0.049(4) Uani 0.438(6) 1 d . U P A 1
C47 C 0.5794(16) -0.1363(10) 0.6434(8) 0.061(6) Uani 0.438(6) 1 d . U P A 1
H47A H 0.5887 -0.1198 0.6160 0.073 Uiso 0.438(6) 1 d R U P A 1
C48 C 0.6189(17) -0.1183(8) 0.6811(8) 0.057(6) Uani 0.438(6) 1 d . U P A 1
H48A H 0.6731 -0.0968 0.6784 0.069 Uiso 0.438(6) 1 d R U P A 1
F3' F 0.5126(8) -0.1884(4) 0.6007(3) 0.057(3) Uani 0.562(6) 1 d . U P A 2
C42' C 0.7027(8) -0.1162(4) 0.7454(3) 0.043(3) Uani 0.562(6) 1 d D U P A 2
H42B H 0.7451 -0.1393 0.7596 0.051 Uiso 0.562(6) 1 d R U P A 2
C43' C 0.6562(8) -0.1332(4) 0.7053(3) 0.036(3) Uani 0.562(6) 1 d D U P A 2
C44' C 0.6664(9) -0.1827(4) 0.6938(4) 0.046(3) Uani 0.562(6) 1 d . U P A 2
H44B H 0.7062 -0.2048 0.7106 0.056 Uiso 0.562(6) 1 d R U P A 2
C45' C 0.6187(8) -0.2019(5) 0.6575(4) 0.047(3) Uani 0.562(6) 1 d . U P A 2
H45B H 0.6258 -0.2370 0.6487 0.057 Uiso 0.562(6) 1 d R U P A 2
C46' C 0.5623(11) -0.1698(5) 0.6344(4) 0.045(3) Uani 0.562(6) 1 d . U P A 2
C47' C 0.5494(10) -0.1186(5) 0.6464(5) 0.041(3) Uani 0.562(6) 1 d . U P A 2
H47B H 0.5056 -0.0972 0.6312 0.049 Uiso 0.562(6) 1 d R U P A 2
C48' C 0.5977(11) -0.0997(5) 0.6823(5) 0.040(3) Uani 0.562(6) 1 d . U P A 2
H48B H 0.5937 -0.0642 0.6906 0.048 Uiso 0.562(6) 1 d R U P A 2
C49 C 1.3915(4) 0.1247(3) 1.0308(2) 0.0537(19) Uani 1 1 d . . . . .
H49A H 1.3687 0.1325 1.0600 0.081 Uiso 1 1 calc R U . . .
H49B H 1.3914 0.1561 1.0133 0.081 Uiso 1 1 calc R U . . .
H49C H 1.4553 0.1111 1.0325 0.081 Uiso 1 1 calc R U . . .
C50 C 1.3286(4) 0.0855(2) 1.01008(18) 0.0307(12) Uani 1 1 d . . . . .
C51 C 1.3676(4) 0.0505(2) 0.9806(2) 0.0344(14) Uani 1 1 d . . . . .
H51A H 1.4337 0.0499 0.9773 0.041 Uiso 1 1 calc R U . . .
C52 C 1.3140(4) 0.0165(2) 0.95616(19) 0.0344(13) Uani 1 1 d . . . . .
C53 C 1.3626(5) -0.0186(3) 0.9241(2) 0.058(2) Uani 1 1 d . . . . .
H53A H 1.3472 -0.0544 0.9308 0.087 Uiso 1 1 calc R U . . .
H53B H 1.4304 -0.0137 0.9260 0.087 Uiso 1 1 calc R U . . .
H53C H 1.3415 -0.0105 0.8947 0.087 Uiso 1 1 calc R U . . .
C54 C 1.0819(6) -0.0249(3) 0.8035(2) 0.064(2) Uani 1 1 d . . . . .
H54A H 1.0292 -0.0489 0.8021 0.096 Uiso 1 1 calc R U . . .
H54B H 1.1344 -0.0413 0.8185 0.096 Uiso 1 1 calc R U . . .
H54C H 1.1011 -0.0155 0.7741 0.096 Uiso 1 1 calc R U . . .
C55 C 1.0528(4) 0.0224(2) 0.82773(18) 0.0346(13) Uani 1 1 d . . . . .
C56 C 1.0585(4) 0.0706(2) 0.80835(18) 0.0358(14) Uani 1 1 d . . . . .
H56A H 1.0752 0.0718 0.7786 0.043 Uiso 1 1 calc R U . . .
C57 C 1.0418(3) 0.1170(2) 0.82900(17) 0.0296(12) Uani 1 1 d . . . . .
C58 C 1.0647(4) 0.1670(2) 0.80616(19) 0.0419(15) Uani 1 1 d . . . . .
H58A H 1.0113 0.1904 0.8084 0.063 Uiso 1 1 calc R U . . .
H58B H 1.0780 0.1602 0.7756 0.063 Uiso 1 1 calc R U . . .
H58C H 1.1196 0.1828 0.8197 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.301(3) . ?
Dy1 O8 2.310(3) 5_757 ?
Dy1 O4 2.316(3) . ?
Dy1 O8 2.383(3) . ?
Dy1 O1 2.385(3) . ?
Dy1 O3 2.386(3) 5_757 ?
Dy1 O2 2.443(3) 5_757 ?
Dy1 N1 2.527(4) . ?
Dy1 Dy2 3.5661(6) 5_757 ?
Dy1 Dy1 3.8046(7) 5_757 ?
Dy1 Dy2 3.8617(6) . ?
Dy2 O7 2.296(3) . ?
Dy2 O6 2.318(3) . ?
Dy2 O2 2.323(3) . ?
Dy2 O8 2.331(3) 5_757 ?
Dy2 O3 2.406(3) . ?
Dy2 O1 2.413(3) . ?
Dy2 N3 2.510(4) . ?
Dy2 N5 2.554(5) . ?
Dy2 Dy1 3.5661(6) 5_757 ?
F1 C14 1.371(6) . ?
F2 C30 1.368(6) . ?
O1 C8 1.345(6) . ?
O2 C24 1.339(6) . ?
O2 Dy1 2.443(3) 5_757 ?
O3 C40 1.320(6) . ?
O3 Dy1 2.386(3) 5_757 ?
O4 C50 1.258(6) . ?
O5 C52 1.274(6) . ?
O6 C55 1.283(6) . ?
O7 C57 1.275(6) . ?
O8 Dy1 2.310(3) 5_757 ?
O8 Dy2 2.331(3) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.329(6) . ?
N1 C9 1.366(6) . ?
N2 C10 1.280(6) . ?
N2 C5 1.421(6) . ?
N3 C17 1.318(6) . ?
N3 C25 1.396(6) . ?
N4 C26 1.267(7) . ?
N4 C21 1.422(6) . ?
N5 C33 1.294(7) . ?
N5 C41 1.420(7) . ?
N6 C42' 1.246(8) . ?
N6 C42 1.295(9) . ?
N6 C37 1.429(7) . ?
C1 C2 1.416(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.372(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(7) . ?
C3 H3A 0.9500 . ?
C4 C9 1.406(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.383(7) . ?
C6 C7 1.399(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.440(7) . ?
C10 C11 1.468(7) . ?
C10 H10A 0.9500 . ?
C11 C16 1.384(7) . ?
C11 C12 1.407(8) . ?
C12 C13 1.369(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.374(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.366(8) . ?
C15 C16 1.380(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.399(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.361(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.415(7) . ?
C19 H19A 0.9500 . ?
C20 C25 1.406(7) . ?
C20 C21 1.424(7) . ?
C21 C22 1.378(7) . ?
C22 C23 1.385(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.420(7) . ?
C26 C27 1.467(7) . ?
C26 H26A 0.9500 . ?
C27 C32 1.397(7) . ?
C27 C28 1.407(7) . ?
C28 C29 1.384(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(8) . ?
C31 C32 1.393(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.366(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.404(8) . ?
C35 H35A 0.9500 . ?
C36 C41 1.386(8) . ?
C36 C37 1.425(8) . ?
C37 C38 1.386(9) . ?
C38 C39 1.397(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.396(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.426(7) . ?
F3 C46 1.33(2) . ?
C42 C43 1.481(9) . ?
C42 H42A 0.9601 . ?
C43 C48 1.40(3) . ?
C43 C44 1.43(2) . ?
C44 C45 1.42(2) . ?
C44 C44 1.70(3) 3_656 ?
C44 H44A 0.9202 . ?
C45 C46 1.36(2) . ?
C45 H45A 0.9614 . ?
C46 C47 1.42(3) . ?
C47 C48 1.38(3) . ?
C47 H47A 0.9603 . ?
C48 H48A 0.9611 . ?
F3' C46' 1.351(16) . ?
C42' C43' 1.473(8) . ?
C42' H42B 0.9610 . ?
C43' C44' 1.348(14) . ?
C43' C48' 1.403(18) . ?
C44' C45' 1.403(15) . ?
C44' H44B 0.9610 . ?
C45' C46' 1.364(17) . ?
C45' H45B 0.9623 . ?
C46' C47' 1.398(18) . ?
C47' C48' 1.39(2) . ?
C47' H47B 0.9609 . ?
C48' H48B 0.9622 . ?
C49 C50 1.505(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.404(8) . ?
C51 C52 1.395(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.518(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.501(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.396(8) . ?
C56 C57 1.389(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.518(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O8 79.74(12) . 5_757 ?
O5 Dy1 O4 72.75(12) . . ?
O8 Dy1 O4 142.09(12) 5_757 . ?
O5 Dy1 O8 139.63(12) . . ?
O8 Dy1 O8 71.68(12) 5_757 . ?
O4 Dy1 O8 144.28(11) . . ?
O5 Dy1 O1 91.69(12) . . ?
O8 Dy1 O1 70.27(11) 5_757 . ?
O4 Dy1 O1 84.78(12) . . ?
O8 Dy1 O1 104.36(11) . . ?
O5 Dy1 O3 115.84(13) . 5_757 ?
O8 Dy1 O3 134.52(11) 5_757 5_757 ?
O4 Dy1 O3 81.87(12) . 5_757 ?
O8 Dy1 O3 70.40(11) . 5_757 ?
O1 Dy1 O3 143.78(11) . 5_757 ?
O5 Dy1 O2 76.40(12) . 5_757 ?
O8 Dy1 O2 77.78(11) 5_757 5_757 ?
O4 Dy1 O2 118.95(12) . 5_757 ?
O8 Dy1 O2 70.21(11) . 5_757 ?
O1 Dy1 O2 147.45(11) . 5_757 ?
O3 Dy1 O2 66.45(11) 5_757 5_757 ?
O5 Dy1 N1 144.84(13) . . ?
O8 Dy1 N1 114.92(12) 5_757 . ?
O4 Dy1 N1 77.82(12) . . ?
O8 Dy1 N1 74.69(12) . . ?
O1 Dy1 N1 66.56(12) . . ?
O3 Dy1 N1 77.74(13) 5_757 . ?
O2 Dy1 N1 136.20(12) 5_757 . ?
O5 Dy1 Dy2 115.98(9) . 5_757 ?
O8 Dy1 Dy2 92.38(8) 5_757 5_757 ?
O4 Dy1 Dy2 122.89(9) . 5_757 ?
O8 Dy1 Dy2 40.30(8) . 5_757 ?
O1 Dy1 Dy2 144.66(8) . 5_757 ?
O3 Dy1 Dy2 42.14(8) 5_757 5_757 ?
O2 Dy1 Dy2 40.31(8) 5_757 5_757 ?
N1 Dy1 Dy2 95.98(9) . 5_757 ?
O5 Dy1 Dy1 111.67(9) . 5_757 ?
O8 Dy1 Dy1 36.49(8) 5_757 5_757 ?
O4 Dy1 Dy1 170.94(9) . 5_757 ?
O8 Dy1 Dy1 35.19(7) . 5_757 ?
O1 Dy1 Dy1 87.16(8) . 5_757 ?
O3 Dy1 Dy1 102.44(8) 5_757 5_757 ?
O2 Dy1 Dy1 70.09(8) 5_757 5_757 ?
N1 Dy1 Dy1 95.19(9) . 5_757 ?
Dy2 Dy1 Dy1 63.094(10) 5_757 5_757 ?
O5 Dy1 Dy2 87.67(10) . . ?
O8 Dy1 Dy2 33.86(8) 5_757 . ?
O4 Dy1 Dy2 118.13(9) . . ?
O8 Dy1 Dy2 84.21(8) . . ?
O1 Dy1 Dy2 36.66(8) . . ?
O3 Dy1 Dy2 153.78(8) 5_757 . ?
O2 Dy1 Dy2 111.63(8) 5_757 . ?
N1 Dy1 Dy2 89.59(9) . . ?
Dy2 Dy1 Dy2 118.530(12) 5_757 . ?
Dy1 Dy1 Dy2 55.436(10) 5_757 . ?
O7 Dy2 O6 74.69(13) . . ?
O7 Dy2 O2 144.73(12) . . ?
O6 Dy2 O2 140.30(12) . . ?
O7 Dy2 O8 129.22(12) . 5_757 ?
O6 Dy2 O8 73.77(12) . 5_757 ?
O2 Dy2 O8 73.22(11) . 5_757 ?
O7 Dy2 O3 139.65(12) . . ?
O6 Dy2 O3 80.80(12) . . ?
O2 Dy2 O3 68.00(12) . . ?
O8 Dy2 O3 70.91(11) 5_757 . ?
O7 Dy2 O1 84.80(12) . . ?
O6 Dy2 O1 109.00(12) . . ?
O2 Dy2 O1 78.97(11) . . ?
O8 Dy2 O1 69.43(11) 5_757 . ?
O3 Dy2 O1 134.00(11) . . ?
O7 Dy2 N3 79.12(14) . . ?
O6 Dy2 N3 150.40(13) . . ?
O2 Dy2 N3 67.75(13) . . ?
O8 Dy2 N3 135.01(12) 5_757 . ?
O3 Dy2 N3 112.09(13) . . ?
O1 Dy2 N3 81.76(12) . . ?
O7 Dy2 N5 78.42(14) . . ?
O6 Dy2 N5 77.11(14) . . ?
O2 Dy2 N5 108.93(13) . . ?
O8 Dy2 N5 130.10(14) 5_757 . ?
O3 Dy2 N5 65.04(13) . . ?
O1 Dy2 N5 159.99(14) . . ?
N3 Dy2 N5 84.40(14) . . ?
O7 Dy2 Dy1 170.18(9) . 5_757 ?
O6 Dy2 Dy1 97.45(9) . 5_757 ?
O2 Dy2 Dy1 42.85(8) . 5_757 ?
O8 Dy2 Dy1 41.40(8) 5_757 5_757 ?
O3 Dy2 Dy1 41.69(8) . 5_757 ?
O1 Dy2 Dy1 92.40(8) . 5_757 ?
N3 Dy2 Dy1 109.84(10) . 5_757 ?
N5 Dy2 Dy1 105.90(11) . 5_757 ?
O7 Dy2 Dy1 112.45(9) . . ?
O6 Dy2 Dy1 93.55(9) . . ?
O2 Dy2 Dy1 69.79(9) . . ?
O8 Dy2 Dy1 33.51(8) 5_757 . ?
O3 Dy2 Dy1 100.46(8) . . ?
O1 Dy2 Dy1 36.17(8) . . ?
N3 Dy2 Dy1 109.19(9) . . ?
N5 Dy2 Dy1 163.60(11) . . ?
Dy1 Dy2 Dy1 61.469(12) 5_757 . ?
C8 O1 Dy1 115.7(3) . . ?
C8 O1 Dy2 129.1(3) . . ?
Dy1 O1 Dy2 107.17(12) . . ?
C24 O2 Dy2 118.3(3) . . ?
C24 O2 Dy1 143.5(3) . 5_757 ?
Dy2 O2 Dy1 96.85(12) . 5_757 ?
C40 O3 Dy1 142.0(3) . 5_757 ?
C40 O3 Dy2 120.8(3) . . ?
Dy1 O3 Dy2 96.17(12) 5_757 . ?
C50 O4 Dy1 135.0(3) . . ?
C52 O5 Dy1 134.0(4) . . ?
C55 O6 Dy2 132.9(4) . . ?
C57 O7 Dy2 133.7(4) . . ?
Dy1 O8 Dy2 112.64(13) 5_757 5_757 ?
Dy1 O8 Dy1 108.32(12) 5_757 . ?
Dy2 O8 Dy1 98.30(12) 5_757 . ?
Dy1 O8 H8 112.3 5_757 . ?
Dy2 O8 H8 112.3 5_757 . ?
Dy1 O8 H8 112.3 . . ?
C1 N1 C9 118.5(4) . . ?
C1 N1 Dy1 127.5(3) . . ?
C9 N1 Dy1 112.1(3) . . ?
C10 N2 C5 121.3(5) . . ?
C17 N3 C25 117.8(5) . . ?
C17 N3 Dy2 128.3(4) . . ?
C25 N3 Dy2 112.2(3) . . ?
C26 N4 C21 119.6(5) . . ?
C33 N5 C41 116.1(5) . . ?
C33 N5 Dy2 127.9(4) . . ?
C41 N5 Dy2 113.7(3) . . ?
C42' N6 C37 122.5(7) . . ?
C42 N6 C37 117.2(7) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C9 C4 C5 120.7(4) . . ?
C9 C4 C3 116.8(5) . . ?
C5 C4 C3 122.5(5) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 N2 125.9(5) . . ?
C4 C5 N2 116.0(4) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
O1 C8 C7 124.0(4) . . ?
O1 C8 C9 118.8(4) . . ?
C7 C8 C9 117.2(4) . . ?
N1 C9 C4 123.0(4) . . ?
N1 C9 C8 116.5(4) . . ?
C4 C9 C8 120.5(4) . . ?
N2 C10 C11 120.5(5) . . ?
N2 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C16 C11 C12 118.7(5) . . ?
C16 C11 C10 120.5(5) . . ?
C12 C11 C10 120.8(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 118.3(6) . . ?
C12 C13 H13A 120.9 . . ?
C14 C13 H13A 120.9 . . ?
C15 C14 F1 119.3(5) . . ?
C15 C14 C13 122.9(5) . . ?
F1 C14 C13 117.8(5) . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
N3 C17 C18 123.6(5) . . ?
N3 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C25 C20 C19 118.1(4) . . ?
C25 C20 C21 118.4(4) . . ?
C19 C20 C21 123.5(5) . . ?
C22 C21 N4 125.9(5) . . ?
C22 C21 C20 118.5(5) . . ?
N4 C21 C20 115.6(4) . . ?
C21 C22 C23 122.9(5) . . ?
C21 C22 H22A 118.5 . . ?
C23 C22 H22A 118.6 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
O2 C24 C23 123.3(5) . . ?
O2 C24 C25 119.5(4) . . ?
C23 C24 C25 117.2(5) . . ?
N3 C25 C20 121.4(5) . . ?
N3 C25 C24 116.2(4) . . ?
C20 C25 C24 122.3(4) . . ?
N4 C26 C27 122.8(5) . . ?
N4 C26 H26A 118.6 . . ?
C27 C26 H26A 118.6 . . ?
C32 C27 C28 119.6(5) . . ?
C32 C27 C26 119.2(5) . . ?
C28 C27 C26 121.1(5) . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 118.3(5) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C29 C30 F2 118.3(5) . . ?
C29 C30 C31 124.1(5) . . ?
F2 C30 C31 117.6(5) . . ?
C30 C31 C32 117.7(5) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32A 119.9 . . ?
C27 C32 H32A 119.9 . . ?
N5 C33 C34 125.0(6) . . ?
N5 C33 H33A 117.5 . . ?
C34 C33 H33A 117.5 . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C41 C36 C35 117.2(6) . . ?
C41 C36 C37 118.9(6) . . ?
C35 C36 C37 123.9(6) . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 N6 123.5(6) . . ?
C36 C37 N6 117.2(6) . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
O3 C40 C39 123.7(5) . . ?
O3 C40 C41 118.6(5) . . ?
C39 C40 C41 117.7(5) . . ?
C36 C41 N5 122.7(5) . . ?
C36 C41 C40 122.0(5) . . ?
N5 C41 C40 115.3(5) . . ?
N6 C42 C43 124.5(12) . . ?
N6 C42 H42A 117.0 . . ?
C43 C42 H42A 118.4 . . ?
C48 C43 C44 118.9(14) . . ?
C48 C43 C42 120.4(15) . . ?
C44 C43 C42 120.7(12) . . ?
C45 C44 C43 119.7(14) . . ?
C45 C44 C44 123.6(16) . 3_656 ?
C43 C44 C44 110.0(11) . 3_656 ?
C45 C44 H44A 113.0 . . ?
C43 C44 H44A 126.6 . . ?
C44 C44 H44A 22.6 3_656 . ?
C46 C45 C44 117.1(15) . . ?
C46 C45 H45A 120.8 . . ?
C44 C45 H45A 122.1 . . ?
F3 C46 C45 117.5(17) . . ?
F3 C46 C47 117.1(19) . . ?
C45 C46 C47 125.3(17) . . ?
C48 C47 C46 116(2) . . ?
C48 C47 H47A 122.4 . . ?
C46 C47 H47A 120.8 . . ?
C47 C48 C43 123(2) . . ?
C47 C48 H48A 117.2 . . ?
C43 C48 H48A 119.3 . . ?
N6 C42' C43' 122.9(9) . . ?
N6 C42' H42B 118.4 . . ?
C43' C42' H42B 118.7 . . ?
C44' C43' C48' 121.9(10) . . ?
C44' C43' C42' 117.4(10) . . ?
C48' C43' C42' 120.5(10) . . ?
C43' C44' C45' 119.9(11) . . ?
C43' C44' H44B 119.8 . . ?
C45' C44' H44B 120.3 . . ?
C46' C45' C44' 119.2(11) . . ?
C46' C45' H45B 119.9 . . ?
C44' C45' H45B 120.9 . . ?
F3' C46' C45' 119.7(12) . . ?
F3' C46' C47' 118.6(12) . . ?
C45' C46' C47' 121.6(12) . . ?
C48' C47' C46' 118.9(13) . . ?
C48' C47' H47B 120.4 . . ?
C46' C47' H47B 120.6 . . ?
C47' C48' C43' 118.5(12) . . ?
C47' C48' H48B 121.5 . . ?
C43' C48' H48B 119.9 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.7(5) . . ?
O4 C50 C49 116.6(5) . . ?
C51 C50 C49 118.7(5) . . ?
C52 C51 C50 123.1(5) . . ?
C52 C51 H51A 118.5 . . ?
C50 C51 H51A 118.5 . . ?
O5 C52 C51 124.6(5) . . ?
O5 C52 C53 116.3(5) . . ?
C51 C52 C53 119.1(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 123.9(5) . . ?
O6 C55 C54 115.3(5) . . ?
C56 C55 C54 120.7(5) . . ?
C57 C56 C55 125.4(5) . . ?
C57 C56 H56A 117.3 . . ?
C55 C56 H56A 117.3 . . ?
O7 C57 C56 125.0(5) . . ?
O7 C57 C58 115.1(5) . . ?
C56 C57 C58 119.9(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -3.6(7) . . . . ?
Dy1 N1 C1 C2 159.4(4) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 C4 3.0(8) . . . . ?
C2 C3 C4 C9 -1.1(7) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C9 C4 C5 C6 3.5(7) . . . . ?
C3 C4 C5 C6 -176.3(5) . . . . ?
C9 C4 C5 N2 -177.6(4) . . . . ?
C3 C4 C5 N2 2.5(7) . . . . ?
C10 N2 C5 C6 -27.4(8) . . . . ?
C10 N2 C5 C4 153.8(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
N2 C5 C6 C7 -178.6(5) . . . . ?
C5 C6 C7 C8 -3.2(8) . . . . ?
Dy1 O1 C8 C7 155.2(4) . . . . ?
Dy2 O1 C8 C7 -60.4(6) . . . . ?
Dy1 O1 C8 C9 -27.8(5) . . . . ?
Dy2 O1 C8 C9 116.6(4) . . . . ?
C6 C7 C8 O1 179.5(4) . . . . ?
C6 C7 C8 C9 2.4(7) . . . . ?
C1 N1 C9 C4 5.6(7) . . . . ?
Dy1 N1 C9 C4 -159.9(4) . . . . ?
C1 N1 C9 C8 -173.3(4) . . . . ?
Dy1 N1 C9 C8 21.2(5) . . . . ?
C5 C4 C9 N1 176.9(4) . . . . ?
C3 C4 C9 N1 -3.3(7) . . . . ?
C5 C4 C9 C8 -4.2(7) . . . . ?
C3 C4 C9 C8 175.6(4) . . . . ?
O1 C8 C9 N1 2.9(7) . . . . ?
C7 C8 C9 N1 -179.8(4) . . . . ?
O1 C8 C9 C4 -176.0(4) . . . . ?
C7 C8 C9 C4 1.2(7) . . . . ?
C5 N2 C10 C11 -179.7(4) . . . . ?
N2 C10 C11 C16 174.2(5) . . . . ?
N2 C10 C11 C12 -5.0(8) . . . . ?
C16 C11 C12 C13 -1.8(9) . . . . ?
C10 C11 C12 C13 177.4(5) . . . . ?
C11 C12 C13 C14 1.7(9) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C12 C13 C14 F1 177.3(5) . . . . ?
F1 C14 C15 C16 -178.5(5) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C12 C11 C16 C15 0.6(8) . . . . ?
C10 C11 C16 C15 -178.7(5) . . . . ?
C25 N3 C17 C18 -1.3(8) . . . . ?
Dy2 N3 C17 C18 -164.6(4) . . . . ?
N3 C17 C18 C19 4.5(9) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C18 C19 C20 C25 -3.5(7) . . . . ?
C18 C19 C20 C21 177.2(5) . . . . ?
C26 N4 C21 C22 30.7(8) . . . . ?
C26 N4 C21 C20 -148.4(5) . . . . ?
C25 C20 C21 C22 -5.6(7) . . . . ?
C19 C20 C21 C22 173.7(5) . . . . ?
C25 C20 C21 N4 173.6(4) . . . . ?
C19 C20 C21 N4 -7.1(7) . . . . ?
N4 C21 C22 C23 -175.1(5) . . . . ?
C20 C21 C22 C23 3.9(8) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
Dy2 O2 C24 C23 -159.6(4) . . . . ?
Dy1 O2 C24 C23 3.6(8) 5_757 . . . ?
Dy2 O2 C24 C25 22.3(6) . . . . ?
Dy1 O2 C24 C25 -174.5(3) 5_757 . . . ?
C22 C23 C24 O2 178.1(5) . . . . ?
C22 C23 C24 C25 -3.7(7) . . . . ?
C17 N3 C25 C20 -4.4(7) . . . . ?
Dy2 N3 C25 C20 161.5(4) . . . . ?
C17 N3 C25 C24 178.8(5) . . . . ?
Dy2 N3 C25 C24 -15.3(5) . . . . ?
C19 C20 C25 N3 6.8(7) . . . . ?
C21 C20 C25 N3 -173.9(4) . . . . ?
C19 C20 C25 C24 -176.6(5) . . . . ?
C21 C20 C25 C24 2.7(7) . . . . ?
O2 C24 C25 N3 -3.0(7) . . . . ?
C23 C24 C25 N3 178.7(4) . . . . ?
O2 C24 C25 C20 -179.8(4) . . . . ?
C23 C24 C25 C20 1.9(7) . . . . ?
C21 N4 C26 C27 176.7(5) . . . . ?
N4 C26 C27 C32 -174.6(5) . . . . ?
N4 C26 C27 C28 1.4(8) . . . . ?
C32 C27 C28 C29 -0.6(8) . . . . ?
C26 C27 C28 C29 -176.6(5) . . . . ?
C27 C28 C29 C30 2.0(8) . . . . ?
C28 C29 C30 F2 176.9(5) . . . . ?
C28 C29 C30 C31 -2.9(9) . . . . ?
C29 C30 C31 C32 2.2(9) . . . . ?
F2 C30 C31 C32 -177.6(5) . . . . ?
C30 C31 C32 C27 -0.6(8) . . . . ?
C28 C27 C32 C31 -0.2(8) . . . . ?
C26 C27 C32 C31 175.9(5) . . . . ?
C41 N5 C33 C34 0.5(9) . . . . ?
Dy2 N5 C33 C34 162.2(5) . . . . ?
N5 C33 C34 C35 -4.6(10) . . . . ?
C33 C34 C35 C36 5.0(9) . . . . ?
C34 C35 C36 C41 -1.6(9) . . . . ?
C34 C35 C36 C37 177.6(6) . . . . ?
C41 C36 C37 C38 2.8(9) . . . . ?
C35 C36 C37 C38 -176.3(6) . . . . ?
C41 C36 C37 N6 -178.5(5) . . . . ?
C35 C36 C37 N6 2.4(9) . . . . ?
C42' N6 C37 C38 -39.1(11) . . . . ?
C42 N6 C37 C38 19.4(12) . . . . ?
C42' N6 C37 C36 142.1(8) . . . . ?
C42 N6 C37 C36 -159.3(10) . . . . ?
C36 C37 C38 C39 -0.3(9) . . . . ?
N6 C37 C38 C39 -179.0(6) . . . . ?
C37 C38 C39 C40 -3.0(9) . . . . ?
Dy1 O3 C40 C39 -4.5(9) 5_757 . . . ?
Dy2 O3 C40 C39 160.2(4) . . . . ?
Dy1 O3 C40 C41 174.8(3) 5_757 . . . ?
Dy2 O3 C40 C41 -20.5(6) . . . . ?
C38 C39 C40 O3 -177.0(5) . . . . ?
C38 C39 C40 C41 3.7(8) . . . . ?
C35 C36 C41 N5 -2.6(8) . . . . ?
C37 C36 C41 N5 178.2(5) . . . . ?
C35 C36 C41 C40 177.1(5) . . . . ?
C37 C36 C41 C40 -2.0(8) . . . . ?
C33 N5 C41 C36 3.2(8) . . . . ?
Dy2 N5 C41 C36 -161.1(4) . . . . ?
C33 N5 C41 C40 -176.6(5) . . . . ?
Dy2 N5 C41 C40 19.1(5) . . . . ?
O3 C40 C41 C36 179.5(5) . . . . ?
C39 C40 C41 C36 -1.2(8) . . . . ?
O3 C40 C41 N5 -0.8(7) . . . . ?
C39 C40 C41 N5 178.6(5) . . . . ?
C37 N6 C42 C43 -177.3(12) . . . . ?
N6 C42 C43 C48 11(3) . . . . ?
N6 C42 C43 C44 -170.3(14) . . . . ?
C48 C43 C44 C45 -7(2) . . . . ?
C42 C43 C44 C45 174.3(14) . . . . ?
C48 C43 C44 C44 -159.1(16) . . . 3_656 ?
C42 C43 C44 C44 22(2) . . . 3_656 ?
C43 C44 C45 C46 9(2) . . . . ?
C44 C44 C45 C46 157.3(13) 3_656 . . . ?
C44 C45 C46 F3 177.3(18) . . . . ?
C44 C45 C46 C47 -7(3) . . . . ?
F3 C46 C47 C48 179(2) . . . . ?
C45 C46 C47 C48 3(3) . . . . ?
C46 C47 C48 C43 -1(3) . . . . ?
C44 C43 C48 C47 3(3) . . . . ?
C42 C43 C48 C47 -178.4(19) . . . . ?
C37 N6 C42' C43' 174.7(8) . . . . ?
N6 C42' C43' C44' -169.7(11) . . . . ?
N6 C42' C43' C48' 5.4(18) . . . . ?
C48' C43' C44' C45' 1(2) . . . . ?
C42' C43' C44' C45' 175.8(11) . . . . ?
C43' C44' C45' C46' -0.1(19) . . . . ?
C44' C45' C46' F3' -176.8(12) . . . . ?
C44' C45' C46' C47' -1(2) . . . . ?
F3' C46' C47' C48' 177.5(13) . . . . ?
C45' C46' C47' C48' 2(2) . . . . ?
C46' C47' C48' C43' -1(2) . . . . ?
C44' C43' C48' C47' 0(2) . . . . ?
C42' C43' C48' C47' -175.0(12) . . . . ?
Dy1 O4 C50 C51 12.0(8) . . . . ?
Dy1 O4 C50 C49 -169.1(4) . . . . ?
O4 C50 C51 C52 6.3(9) . . . . ?
C49 C50 C51 C52 -172.6(6) . . . . ?
Dy1 O5 C52 C51 -22.3(9) . . . . ?
Dy1 O5 C52 C53 158.5(4) . . . . ?
C50 C51 C52 O5 -1.2(9) . . . . ?
C50 C51 C52 C53 177.9(6) . . . . ?
Dy2 O6 C55 C56 16.7(9) . . . . ?
Dy2 O6 C55 C54 -165.5(5) . . . . ?
O6 C55 C56 C57 4.0(10) . . . . ?
C54 C55 C56 C57 -173.7(6) . . . . ?
Dy2 O7 C57 C56 -9.7(8) . . . . ?
Dy2 O7 C57 C58 171.9(4) . . . . ?
C55 C56 C57 O7 -7.7(9) . . . . ?
C55 C56 C57 C58 170.7(6) . . . . ?

_refine_diff_density_max         1.535
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.154



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1434421'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H90 F6 N12 O16 Tb4'
_chemical_formula_weight         2657.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.2890(7)
_cell_length_b                   26.0134(12)
_cell_length_c                   30.9029(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11486.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    25251
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             5248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.509
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            138506
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13192
_reflns_number_gt                11326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Rigaku CrystalClear-SM Expert 2.1 b42'
_computing_cell_refinement       'Rigaku CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'Rigaku CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+18.5821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13192
_refine_ls_number_parameters     771
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 1.11684(2) 0.03386(2) 1.01011(2) 0.01997(4) Uani 1 1 d . . . . .
Tb2 Tb 0.94776(2) 0.06610(2) 0.91591(2) 0.02214(4) Uani 1 1 d . . . . .
F1 F 1.06691(13) 0.51305(7) 1.13832(7) 0.0420(5) Uani 1 1 d . . . . .
F2 F 0.79129(15) 0.44765(8) 1.17646(7) 0.0483(5) Uani 1 1 d . . . . .
O1 O 1.05818(13) 0.10294(7) 0.96692(6) 0.0226(4) Uani 1 1 d . . . . .
O2 O 0.86446(13) 0.05921(8) 0.98084(6) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.84881(14) -0.00943(8) 0.91697(6) 0.0273(4) Uani 1 1 d . . . . .
O4 O 1.24586(14) 0.08724(8) 1.02076(7) 0.0300(5) Uani 1 1 d . . . . .
O5 O 1.22755(14) 0.01261(8) 0.95849(7) 0.0299(5) Uani 1 1 d . . . . .
O6 O 1.02726(15) 0.01548(8) 0.86589(7) 0.0310(5) Uani 1 1 d . . . . .
O7 O 1.01072(15) 0.12277(8) 0.86632(6) 0.0305(5) Uani 1 1 d . . . . .
O8 O 0.97944(13) -0.00147(7) 1.04368(6) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.9466 0.0241 1.0624 0.026 Uiso 1 1 calc R U . . .
N1 N 1.04611(16) 0.10676(9) 1.05398(8) 0.0233(5) Uani 1 1 d . . . . .
N2 N 1.04423(18) 0.29249(9) 1.05318(8) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.85821(17) 0.14666(9) 0.93432(8) 0.0262(5) Uani 1 1 d . . . . .
N4 N 0.77684(17) 0.24528(10) 1.06184(8) 0.0291(5) Uani 1 1 d . . . . .
N5 N 0.83159(18) 0.05868(12) 0.85373(9) 0.0359(6) Uani 1 1 d . . . . .
N6 N 0.6884(2) -0.07370(13) 0.76206(10) 0.0519(8) Uani 1 1 d D . . . .
C1 C 1.0293(2) 0.10774(11) 1.09616(9) 0.0268(6) Uani 1 1 d . . . . .
H1A H 1.0248 0.0760 1.1112 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0180(2) 0.15356(12) 1.11958(10) 0.0309(7) Uani 1 1 d . . . . .
H2A H 1.0046 0.1526 1.1497 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0264(2) 0.19959(12) 1.09847(10) 0.0298(7) Uani 1 1 d . . . . .
H3A H 1.0221 0.2310 1.1141 0.036 Uiso 1 1 calc R U . . .
C4 C 1.04143(19) 0.20009(11) 1.05314(9) 0.0251(6) Uani 1 1 d . . . . .
C5 C 1.0488(2) 0.24644(11) 1.02884(10) 0.0264(6) Uani 1 1 d . . . . .
C6 C 1.0568(2) 0.24292(11) 0.98440(10) 0.0271(6) Uani 1 1 d . . . . .
H6A H 1.0603 0.2736 0.9678 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0597(2) 0.19538(11) 0.96325(10) 0.0267(6) Uani 1 1 d . . . . .
H7A H 1.0640 0.1946 0.9326 0.032 Uiso 1 1 calc R U . . .
C8 C 1.05660(19) 0.14934(11) 0.98584(9) 0.0228(6) Uani 1 1 d . . . . .
C9 C 1.04878(19) 0.15214(11) 1.03196(9) 0.0233(6) Uani 1 1 d . . . . .
C10 C 1.0827(2) 0.33379(11) 1.03994(10) 0.0278(6) Uani 1 1 d . . . . .
H10A H 1.1151 0.3338 1.0131 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0778(2) 0.38113(11) 1.06535(10) 0.0269(6) Uani 1 1 d . . . . .
C12 C 1.0249(2) 0.38285(13) 1.10351(11) 0.0376(8) Uani 1 1 d . . . . .
H12A H 0.9903 0.3535 1.1124 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0230(2) 0.42705(12) 1.12829(12) 0.0385(8) Uani 1 1 d . . . . .
H13A H 0.9882 0.4283 1.1545 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0723(2) 0.46913(12) 1.11436(11) 0.0325(7) Uani 1 1 d . . . . .
C15 C 1.1239(2) 0.46951(12) 1.07705(11) 0.0316(7) Uani 1 1 d . . . . .
H15A H 1.1567 0.4995 1.0681 0.038 Uiso 1 1 calc R U . . .
C16 C 1.1268(2) 0.42467(11) 1.05269(10) 0.0288(6) Uani 1 1 d . . . . .
H16A H 1.1629 0.4238 1.0269 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8506(2) 0.18923(12) 0.91133(10) 0.0336(7) Uani 1 1 d . . . . .
H17A H 0.8680 0.1880 0.8817 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8183(2) 0.23620(12) 0.92805(11) 0.0345(7) Uani 1 1 d . . . . .
H18A H 0.8105 0.2652 0.9097 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7985(2) 0.23948(12) 0.97111(10) 0.0305(7) Uani 1 1 d . . . . .
H19A H 0.7785 0.2712 0.9832 0.037 Uiso 1 1 calc R U . . .
C20 C 0.80776(19) 0.19561(11) 0.99760(9) 0.0249(6) Uani 1 1 d . . . . .
C21 C 0.7925(2) 0.19619(11) 1.04333(9) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.7953(2) 0.15042(12) 1.06542(10) 0.0285(6) Uani 1 1 d . . . . .
H22A H 0.7820 0.1504 1.0955 0.034 Uiso 1 1 calc R U . . .
C23 C 0.81719(19) 0.10369(11) 1.04518(9) 0.0252(6) Uani 1 1 d . . . . .
H23A H 0.8166 0.0729 1.0616 0.030 Uiso 1 1 calc R U . . .
C24 C 0.83960(19) 0.10171(11) 1.00168(9) 0.0226(6) Uani 1 1 d . . . . .
C25 C 0.83423(19) 0.14895(11) 0.97754(9) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.8041(2) 0.25361(12) 1.10042(10) 0.0295(6) Uani 1 1 d . . . . .
H26A H 0.8310 0.2262 1.1165 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7949(2) 0.30444(12) 1.12085(10) 0.0287(6) Uani 1 1 d . . . . .
C28 C 0.7543(2) 0.34591(12) 1.09914(10) 0.0308(7) Uani 1 1 d . . . . .
H28A H 0.7292 0.3412 1.0710 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7504(2) 0.39366(12) 1.11833(10) 0.0330(7) Uani 1 1 d . . . . .
H29A H 0.7211 0.4218 1.1042 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7901(2) 0.39949(13) 1.15851(11) 0.0353(7) Uani 1 1 d . . . . .
C31 C 0.8302(2) 0.36018(13) 1.18130(11) 0.0366(8) Uani 1 1 d . . . . .
H31A H 0.8558 0.3657 1.2093 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8322(2) 0.31169(13) 1.16203(10) 0.0335(7) Uani 1 1 d . . . . .
H32A H 0.8591 0.2835 1.1771 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8173(2) 0.09097(16) 0.82205(12) 0.0438(8) Uani 1 1 d . . . . .
H33A H 0.8400 0.1250 0.8257 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7719(2) 0.07979(15) 0.78349(11) 0.0432(9) Uani 1 1 d . . . . .
H34A H 0.7599 0.1062 0.7630 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7445(3) 0.03045(17) 0.77525(12) 0.0498(10) Uani 1 1 d . . . . .
H35A H 0.7178 0.0216 0.7481 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7565(2) -0.00735(15) 0.80772(11) 0.0404(8) Uani 1 1 d . . . . .
C37 C 0.7280(3) -0.05942(15) 0.80245(11) 0.0437(9) Uani 1 1 d . . . . .
C38 C 0.7366(3) -0.09235(15) 0.83731(12) 0.0459(9) Uani 1 1 d . . . . .
H38A H 0.7163 -0.1269 0.8343 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7742(2) -0.07654(13) 0.87667(10) 0.0335(7) Uani 1 1 d . . . . .
H39A H 0.7767 -0.0998 0.9003 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8081(2) -0.02639(12) 0.88147(10) 0.0288(7) Uani 1 1 d . . . . .
C41 C 0.7977(2) 0.00777(13) 0.84617(11) 0.0335(7) Uani 1 1 d . . . . .
F3 F 0.4724(12) -0.1944(7) 0.6130(5) 0.151(7) Uani 0.412(4) 1 d . U P A 1
C42 C 0.6331(6) -0.1152(3) 0.7630(3) 0.048(2) Uani 0.412(4) 1 d D U P A 1
H42A H 0.6191 -0.1309 0.7903 0.057 Uiso 0.412(4) 1 d R U P A 1
C43 C 0.5921(7) -0.1373(4) 0.7229(3) 0.046(2) Uani 0.412(4) 1 d D U P A 1
C44 C 0.5234(7) -0.1753(4) 0.7249(3) 0.052(3) Uani 0.412(4) 1 d . U P A 1
H44A H 0.5000 -0.1889 0.7500 0.062 Uiso 0.823(9) 2 d R U P A 1
C45 C 0.4800(7) -0.1935(4) 0.6875(4) 0.057(3) Uani 0.412(4) 1 d . U P A 1
H45A H 0.4299 -0.2181 0.6885 0.068 Uiso 0.412(4) 1 d R U P A 1
C46 C 0.5105(10) -0.1758(4) 0.6488(4) 0.056(3) Uani 0.412(4) 1 d . U P A 1
C47 C 0.5818(11) -0.1371(7) 0.6444(5) 0.064(4) Uani 0.412(4) 1 d . U P A 1
H47A H 0.5911 -0.1206 0.6169 0.077 Uiso 0.412(4) 1 d R U P A 1
C48 C 0.6229(11) -0.1172(6) 0.6809(6) 0.058(4) Uani 0.412(4) 1 d . U P A 1
H48A H 0.6772 -0.0957 0.6782 0.070 Uiso 0.412(4) 1 d R U P A 1
F3' F 0.5120(5) -0.1897(2) 0.6016(2) 0.0612(17) Uani 0.588(4) 1 d . U P A 2
C42' C 0.7031(4) -0.1157(2) 0.74557(19) 0.0440(16) Uani 0.588(4) 1 d D U P A 2
H42B H 0.7455 -0.1388 0.7598 0.053 Uiso 0.588(4) 1 d R U P A 2
C43' C 0.6565(5) -0.1334(2) 0.7059(2) 0.0407(15) Uani 0.588(4) 1 d D U P A 2
C44' C 0.6668(5) -0.1837(3) 0.6937(2) 0.0483(17) Uani 0.588(4) 1 d . U P A 2
H44B H 0.7065 -0.2057 0.7105 0.058 Uiso 0.588(4) 1 d R U P A 2
C45' C 0.6195(5) -0.2028(2) 0.6574(2) 0.0462(16) Uani 0.588(4) 1 d . U P A 2
H45B H 0.6267 -0.2380 0.6486 0.055 Uiso 0.588(4) 1 d R U P A 2
C46' C 0.5634(6) -0.1704(3) 0.6346(2) 0.0420(16) Uani 0.588(4) 1 d . U P A 2
C47' C 0.5496(7) -0.1198(3) 0.6458(3) 0.048(2) Uani 0.588(4) 1 d . U P A 2
H47B H 0.5059 -0.0985 0.6306 0.057 Uiso 0.588(4) 1 d R U P A 2
C48' C 0.5977(7) -0.1009(4) 0.6816(3) 0.044(2) Uani 0.588(4) 1 d . U P A 2
H48B H 0.5936 -0.0654 0.6899 0.053 Uiso 0.588(4) 1 d R U P A 2
C49 C 1.3957(2) 0.12369(16) 1.03162(14) 0.0518(10) Uani 1 1 d . . . . .
H49A H 1.3755 0.1294 1.0615 0.078 Uiso 1 1 calc R U . . .
H49B H 1.3933 0.1562 1.0157 0.078 Uiso 1 1 calc R U . . .
H49C H 1.4599 0.1105 1.0315 0.078 Uiso 1 1 calc R U . . .
C50 C 1.3316(2) 0.08520(12) 1.01032(10) 0.0309(7) Uani 1 1 d . . . . .
C51 C 1.3694(2) 0.05007(12) 0.98126(11) 0.0345(7) Uani 1 1 d . . . . .
H51A H 1.4355 0.0493 0.9780 0.041 Uiso 1 1 calc R U . . .
C52 C 1.3163(2) 0.01585(12) 0.95659(11) 0.0330(7) Uani 1 1 d . . . . .
C53 C 1.3648(3) -0.01914(15) 0.92485(15) 0.0563(12) Uani 1 1 d . . . . .
H53A H 1.3484 -0.0549 0.9312 0.085 Uiso 1 1 calc R U . . .
H53B H 1.4327 -0.0147 0.9273 0.085 Uiso 1 1 calc R U . . .
H53C H 1.3448 -0.0106 0.8954 0.085 Uiso 1 1 calc R U . . .
C54 C 1.0823(4) -0.02433(16) 0.80231(13) 0.0645(13) Uani 1 1 d . . . . .
H54A H 1.0326 -0.0502 0.8041 0.097 Uiso 1 1 calc R U . . .
H54B H 1.1400 -0.0383 0.8148 0.097 Uiso 1 1 calc R U . . .
H54C H 1.0930 -0.0152 0.7719 0.097 Uiso 1 1 calc R U . . .
C55 C 1.0534(2) 0.02281(14) 0.82705(10) 0.0368(8) Uani 1 1 d . . . . .
C56 C 1.0589(2) 0.07106(14) 0.80752(10) 0.0379(8) Uani 1 1 d . . . . .
H56A H 1.0750 0.0721 0.7777 0.046 Uiso 1 1 calc R U . . .
C57 C 1.0427(2) 0.11788(14) 0.82800(10) 0.0325(7) Uani 1 1 d . . . . .
C58 C 1.0650(3) 0.16729(15) 0.80479(12) 0.0477(9) Uani 1 1 d . . . . .
H58A H 1.0107 0.1903 0.8061 0.072 Uiso 1 1 calc R U . . .
H58B H 1.0801 0.1599 0.7745 0.072 Uiso 1 1 calc R U . . .
H58C H 1.1187 0.1839 0.8187 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.3136(19) . ?
Tb1 O8 2.3166(18) 5_757 ?
Tb1 O4 2.331(2) . ?
Tb1 O1 2.3903(19) . ?
Tb1 O3 2.392(2) 5_757 ?
Tb1 O8 2.4033(18) . ?
Tb1 O2 2.452(2) 5_757 ?
Tb1 N1 2.541(2) . ?
Tb1 Tb2 3.5834(2) 5_757 ?
Tb1 Tb1 3.8268(3) 5_757 ?
Tb1 Tb2 3.8750(2) . ?
Tb2 O7 2.309(2) . ?
Tb2 O6 2.327(2) . ?
Tb2 O8 2.3382(19) 5_757 ?
Tb2 O2 2.3400(19) . ?
Tb2 O3 2.421(2) . ?
Tb2 O1 2.4276(18) . ?
Tb2 N3 2.520(2) . ?
Tb2 N5 2.547(3) . ?
Tb2 Tb1 3.5832(2) 5_757 ?
F1 C14 1.364(3) . ?
F2 C30 1.370(4) . ?
O1 C8 1.341(3) . ?
O2 C24 1.328(3) . ?
O2 Tb1 2.452(2) 5_757 ?
O3 C40 1.318(4) . ?
O3 Tb1 2.392(2) 5_757 ?
O4 C50 1.268(4) . ?
O5 C52 1.272(4) . ?
O6 C55 1.271(4) . ?
O7 C57 1.276(4) . ?
O8 Tb1 2.3167(18) 5_757 ?
O8 Tb2 2.3384(19) 5_757 ?
O8 H8 1.0000 . ?
N1 C1 1.326(4) . ?
N1 C9 1.363(4) . ?
N2 C10 1.274(4) . ?
N2 C5 1.416(4) . ?
N3 C17 1.320(4) . ?
N3 C25 1.380(4) . ?
N4 C26 1.273(4) . ?
N4 C21 1.417(4) . ?
N5 C33 1.306(4) . ?
N5 C41 1.430(4) . ?
N6 C42' 1.224(6) . ?
N6 C42 1.338(7) . ?
N6 C37 1.420(4) . ?
C1 C2 1.404(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.369(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3A 0.9500 . ?
C4 C9 1.413(4) . ?
C4 C5 1.424(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.400(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.431(4) . ?
C10 C11 1.462(4) . ?
C10 H10A 0.9500 . ?
C11 C16 1.388(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.371(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(5) . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.363(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(4) . ?
C19 H19A 0.9500 . ?
C20 C25 1.414(4) . ?
C20 C21 1.430(4) . ?
C21 C22 1.373(4) . ?
C22 C23 1.402(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.440(4) . ?
C26 C27 1.471(4) . ?
C26 H26A 0.9500 . ?
C27 C32 1.392(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.377(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.367(5) . ?
C31 C32 1.395(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.366(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.415(5) . ?
C35 H35A 0.9500 . ?
C36 C41 1.383(5) . ?
C36 C37 1.424(5) . ?
C37 C38 1.382(5) . ?
C38 C39 1.392(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.400(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.415(4) . ?
F3 C46 1.326(18) . ?
C42 C43 1.484(8) . ?
C42 H42A 0.9600 . ?
C43 C44 1.394(13) . ?
C43 C48 1.47(2) . ?
C44 C45 1.396(14) . ?
C44 C44 1.69(2) 3_656 ?
C44 H44A 0.9151 . ?
C45 C46 1.354(16) . ?
C45 H45A 0.9601 . ?
C46 C47 1.44(2) . ?
C47 C48 1.37(2) . ?
C47 H47A 0.9601 . ?
C48 H48A 0.9600 . ?
F3' C46' 1.353(9) . ?
C42' C43' 1.470(7) . ?
C42' H42B 0.9600 . ?
C43' C44' 1.369(9) . ?
C43' C48' 1.409(11) . ?
C44' C45' 1.400(9) . ?
C44' H44B 0.9601 . ?
C45' C46' 1.362(9) . ?
C45' H45B 0.9602 . ?
C46' C47' 1.375(11) . ?
C47' C48' 1.392(14) . ?
C47' H47B 0.9600 . ?
C48' H48B 0.9601 . ?
C49 C50 1.508(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.390(5) . ?
C51 C52 1.396(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.507(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.503(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.395(5) . ?
C56 C57 1.392(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.506(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tb1 O8 79.88(7) . 5_757 ?
O5 Tb1 O4 72.48(7) . . ?
O8 Tb1 O4 141.95(7) 5_757 . ?
O5 Tb1 O1 91.97(7) . . ?
O8 Tb1 O1 70.39(6) 5_757 . ?
O4 Tb1 O1 84.74(7) . . ?
O5 Tb1 O3 116.47(7) . 5_757 ?
O8 Tb1 O3 134.53(7) 5_757 5_757 ?
O4 Tb1 O3 82.13(7) . 5_757 ?
O1 Tb1 O3 142.91(7) . 5_757 ?
O5 Tb1 O8 139.89(7) . . ?
O8 Tb1 O8 71.67(7) 5_757 . ?
O4 Tb1 O8 144.38(7) . . ?
O1 Tb1 O8 104.01(6) . . ?
O3 Tb1 O8 70.08(7) 5_757 . ?
O5 Tb1 O2 76.59(7) . 5_757 ?
O8 Tb1 O2 77.73(7) 5_757 5_757 ?
O4 Tb1 O2 119.07(7) . 5_757 ?
O1 Tb1 O2 147.59(6) . 5_757 ?
O3 Tb1 O2 66.92(7) 5_757 5_757 ?
O8 Tb1 O2 70.26(6) . 5_757 ?
O5 Tb1 N1 144.91(7) . . ?
O8 Tb1 N1 114.71(7) 5_757 . ?
O4 Tb1 N1 78.15(7) . . ?
O1 Tb1 N1 66.25(7) . . ?
O3 Tb1 N1 77.13(7) 5_757 . ?
O8 Tb1 N1 74.34(7) . . ?
O2 Tb1 N1 136.02(7) 5_757 . ?
O5 Tb1 Tb2 116.27(5) . 5_757 ?
O8 Tb1 Tb2 92.35(5) 5_757 5_757 ?
O4 Tb1 Tb2 123.09(5) . 5_757 ?
O1 Tb1 Tb2 144.24(5) . 5_757 ?
O3 Tb1 Tb2 42.19(5) 5_757 5_757 ?
O8 Tb1 Tb2 40.24(5) . 5_757 ?
O2 Tb1 Tb2 40.43(4) 5_757 5_757 ?
N1 Tb1 Tb2 95.67(5) . 5_757 ?
O5 Tb1 Tb1 111.96(5) . 5_757 ?
O8 Tb1 Tb1 36.60(4) 5_757 5_757 ?
O4 Tb1 Tb1 170.84(5) . 5_757 ?
O1 Tb1 Tb1 87.07(4) . 5_757 ?
O3 Tb1 Tb1 102.16(5) 5_757 5_757 ?
O8 Tb1 Tb1 35.08(4) . 5_757 ?
O2 Tb1 Tb1 70.07(5) 5_757 5_757 ?
N1 Tb1 Tb1 94.80(5) . 5_757 ?
Tb2 Tb1 Tb1 62.959(4) 5_757 5_757 ?
O5 Tb1 Tb2 87.71(5) . . ?
O8 Tb1 Tb2 33.83(5) 5_757 . ?
O4 Tb1 Tb2 118.04(5) . . ?
O1 Tb1 Tb2 36.79(4) . . ?
O3 Tb1 Tb2 153.26(5) 5_757 . ?
O8 Tb1 Tb2 84.13(4) . . ?
O2 Tb1 Tb2 111.55(5) 5_757 . ?
N1 Tb1 Tb2 89.50(5) . . ?
Tb2 Tb1 Tb2 118.407(4) 5_757 . ?
Tb1 Tb1 Tb2 55.448(4) 5_757 . ?
O7 Tb2 O6 74.35(7) . . ?
O7 Tb2 O8 129.80(7) . 5_757 ?
O6 Tb2 O8 74.37(7) . 5_757 ?
O7 Tb2 O2 144.71(7) . . ?
O6 Tb2 O2 140.78(7) . . ?
O8 Tb2 O2 73.34(7) 5_757 . ?
O7 Tb2 O3 139.01(7) . . ?
O6 Tb2 O3 80.49(7) . . ?
O8 Tb2 O3 70.68(7) 5_757 . ?
O2 Tb2 O3 68.23(7) . . ?
O7 Tb2 O1 85.74(7) . . ?
O6 Tb2 O1 109.73(7) . . ?
O8 Tb2 O1 69.39(6) 5_757 . ?
O2 Tb2 O1 78.69(7) . . ?
O3 Tb2 O1 133.73(7) . . ?
O7 Tb2 N3 79.44(8) . . ?
O6 Tb2 N3 150.27(8) . . ?
O8 Tb2 N3 134.68(7) 5_757 . ?
O2 Tb2 N3 67.16(7) . . ?
O3 Tb2 N3 112.04(7) . . ?
O1 Tb2 N3 81.67(7) . . ?
O7 Tb2 N5 78.55(8) . . ?
O6 Tb2 N5 76.95(8) . . ?
O8 Tb2 N5 129.68(8) 5_757 . ?
O2 Tb2 N5 108.04(8) . . ?
O3 Tb2 N5 64.41(8) . . ?
O1 Tb2 N5 160.66(8) . . ?
N3 Tb2 N5 84.39(9) . . ?
O7 Tb2 Tb1 170.81(5) . 5_757 ?
O6 Tb2 Tb1 97.99(5) . 5_757 ?
O8 Tb2 Tb1 41.60(4) 5_757 5_757 ?
O2 Tb2 Tb1 42.80(5) . 5_757 ?
O3 Tb2 Tb1 41.58(5) . 5_757 ?
O1 Tb2 Tb1 92.27(5) . 5_757 ?
N3 Tb2 Tb1 109.18(6) . 5_757 ?
N5 Tb2 Tb1 104.98(6) . 5_757 ?
O7 Tb2 Tb1 113.20(5) . . ?
O6 Tb2 Tb1 94.14(5) . . ?
O8 Tb2 Tb1 33.47(4) 5_757 . ?
O2 Tb2 Tb1 69.90(5) . . ?
O3 Tb2 Tb1 100.27(5) . . ?
O1 Tb2 Tb1 36.13(5) . . ?
N3 Tb2 Tb1 109.08(5) . . ?
N5 Tb2 Tb1 163.12(7) . . ?
Tb1 Tb2 Tb1 61.594(4) 5_757 . ?
C8 O1 Tb1 116.05(16) . . ?
C8 O1 Tb2 128.85(17) . . ?
Tb1 O1 Tb2 107.08(7) . . ?
C24 O2 Tb2 119.22(17) . . ?
C24 O2 Tb1 142.76(17) . 5_757 ?
Tb2 O2 Tb1 96.77(7) . 5_757 ?
C40 O3 Tb1 141.80(19) . 5_757 ?
C40 O3 Tb2 121.21(18) . . ?
Tb1 O3 Tb2 96.23(7) 5_757 . ?
C50 O4 Tb1 134.7(2) . . ?
C52 O5 Tb1 134.2(2) . . ?
C55 O6 Tb2 133.3(2) . . ?
C57 O7 Tb2 133.8(2) . . ?
Tb1 O8 Tb2 112.70(8) 5_757 5_757 ?
Tb1 O8 Tb1 108.33(7) 5_757 . ?
Tb2 O8 Tb1 98.16(7) 5_757 . ?
Tb1 O8 H8 112.3 5_757 . ?
Tb2 O8 H8 112.3 5_757 . ?
Tb1 O8 H8 112.3 . . ?
C1 N1 C9 118.7(2) . . ?
C1 N1 Tb1 127.6(2) . . ?
C9 N1 Tb1 111.64(17) . . ?
C10 N2 C5 121.5(3) . . ?
C17 N3 C25 117.6(3) . . ?
C17 N3 Tb2 128.2(2) . . ?
C25 N3 Tb2 112.36(18) . . ?
C26 N4 C21 118.9(3) . . ?
C33 N5 C41 114.9(3) . . ?
C33 N5 Tb2 128.2(2) . . ?
C41 N5 Tb2 114.5(2) . . ?
C42' N6 C37 122.1(4) . . ?
C42 N6 C37 115.3(5) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C9 C4 C3 117.5(3) . . ?
C9 C4 C5 119.8(3) . . ?
C3 C4 C5 122.7(3) . . ?
C6 C5 N2 126.0(3) . . ?
C6 C5 C4 118.3(3) . . ?
N2 C5 C4 115.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
O1 C8 C7 123.9(3) . . ?
O1 C8 C9 118.7(2) . . ?
C7 C8 C9 117.4(3) . . ?
N1 C9 C4 122.1(3) . . ?
N1 C9 C8 117.1(2) . . ?
C4 C9 C8 120.8(3) . . ?
N2 C10 C11 121.1(3) . . ?
N2 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 C10 120.8(3) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
F1 C14 C15 118.8(3) . . ?
F1 C14 C13 118.0(3) . . ?
C15 C14 C13 123.2(3) . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 H15A 121.1 . . ?
C16 C15 H15A 121.1 . . ?
C11 C16 C15 121.2(3) . . ?
C11 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
N3 C17 C18 124.0(3) . . ?
N3 C17 H17A 118.0 . . ?
C18 C17 H17A 118.0 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C25 117.7(3) . . ?
C19 C20 C21 123.4(3) . . ?
C25 C20 C21 118.9(3) . . ?
C22 C21 N4 125.8(3) . . ?
C22 C21 C20 118.5(3) . . ?
N4 C21 C20 115.6(3) . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
O2 C24 C23 124.4(3) . . ?
O2 C24 C25 118.3(2) . . ?
C23 C24 C25 117.4(3) . . ?
N3 C25 C20 121.8(3) . . ?
N3 C25 C24 116.8(2) . . ?
C20 C25 C24 121.3(3) . . ?
N4 C26 C27 121.9(3) . . ?
N4 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C32 C27 C28 119.5(3) . . ?
C32 C27 C26 118.7(3) . . ?
C28 C27 C26 121.7(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C31 C30 F2 118.1(3) . . ?
C31 C30 C29 123.8(3) . . ?
F2 C30 C29 118.2(3) . . ?
C30 C31 C32 117.7(3) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
N5 C33 C34 125.6(4) . . ?
N5 C33 H33A 117.2 . . ?
C34 C33 H33A 117.2 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C41 C36 C35 117.6(3) . . ?
C41 C36 C37 119.4(3) . . ?
C35 C36 C37 123.0(3) . . ?
C38 C37 N6 124.0(4) . . ?
C38 C37 C36 118.4(3) . . ?
N6 C37 C36 117.6(3) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
O3 C40 C39 123.6(3) . . ?
O3 C40 C41 118.6(3) . . ?
C39 C40 C41 117.8(3) . . ?
C36 C41 C40 121.9(3) . . ?
C36 C41 N5 123.2(3) . . ?
C40 C41 N5 114.8(3) . . ?
N6 C42 C43 121.8(7) . . ?
N6 C42 H42A 119.0 . . ?
C43 C42 H42A 119.2 . . ?
C44 C43 C48 120.1(10) . . ?
C44 C43 C42 121.0(9) . . ?
C48 C43 C42 118.8(10) . . ?
C43 C44 C45 121.2(9) . . ?
C43 C44 C44 108.6(8) . 3_656 ?
C45 C44 C44 125.8(10) . 3_656 ?
C43 C44 H44A 124.6 . . ?
C45 C44 H44A 114.1 . . ?
C44 C44 H44A 22.7 3_656 . ?
C46 C45 C44 118.2(10) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 122.0 . . ?
F3 C46 C45 118.8(13) . . ?
F3 C46 C47 117.8(14) . . ?
C45 C46 C47 123.4(11) . . ?
C48 C47 C46 119.2(15) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C43 117.8(14) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 121.8 . . ?
N6 C42' C43' 123.3(6) . . ?
N6 C42' H42B 118.5 . . ?
C43' C42' H42B 118.1 . . ?
C44' C43' C48' 119.4(6) . . ?
C44' C43' C42' 118.7(6) . . ?
C48' C43' C42' 121.8(6) . . ?
C43' C44' C45' 120.6(6) . . ?
C43' C44' H44B 119.2 . . ?
C45' C44' H44B 120.3 . . ?
C46' C45' C44' 118.6(6) . . ?
C46' C45' H45B 120.4 . . ?
C44' C45' H45B 121.0 . . ?
F3' C46' C45' 118.8(7) . . ?
F3' C46' C47' 117.9(7) . . ?
C45' C46' C47' 123.1(7) . . ?
C46' C47' C48' 118.0(8) . . ?
C46' C47' H47B 121.5 . . ?
C48' C47' H47B 120.4 . . ?
C47' C48' C43' 120.3(8) . . ?
C47' C48' H48B 121.7 . . ?
C43' C48' H48B 118.0 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.5(3) . . ?
O4 C50 C49 116.6(3) . . ?
C51 C50 C49 118.9(3) . . ?
C50 C51 C52 124.1(3) . . ?
C50 C51 H51A 117.9 . . ?
C52 C51 H51A 117.9 . . ?
O5 C52 C51 124.0(3) . . ?
O5 C52 C53 116.6(3) . . ?
C51 C52 C53 119.4(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C56 124.0(3) . . ?
O6 C55 C54 116.0(3) . . ?
C56 C55 C54 119.9(3) . . ?
C57 C56 C55 125.5(3) . . ?
C57 C56 H56A 117.2 . . ?
C55 C56 H56A 117.2 . . ?
O7 C57 C56 124.7(3) . . ?
O7 C57 C58 115.6(3) . . ?
C56 C57 C58 119.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C9 N1 C1 C2 -2.7(4) . . . . ?
Tb1 N1 C1 C2 159.6(2) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C2 C3 C4 C9 -1.1(4) . . . . ?
C2 C3 C4 C5 178.6(3) . . . . ?
C10 N2 C5 C6 -28.5(5) . . . . ?
C10 N2 C5 C4 153.7(3) . . . . ?
C9 C4 C5 C6 4.4(4) . . . . ?
C3 C4 C5 C6 -175.4(3) . . . . ?
C9 C4 C5 N2 -177.6(3) . . . . ?
C3 C4 C5 N2 2.6(4) . . . . ?
N2 C5 C6 C7 -179.3(3) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
Tb1 O1 C8 C7 154.6(2) . . . . ?
Tb2 O1 C8 C7 -60.9(3) . . . . ?
Tb1 O1 C8 C9 -27.0(3) . . . . ?
Tb2 O1 C8 C9 117.4(2) . . . . ?
C6 C7 C8 O1 179.2(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C1 N1 C9 C4 4.9(4) . . . . ?
Tb1 N1 C9 C4 -160.0(2) . . . . ?
C1 N1 C9 C8 -173.2(3) . . . . ?
Tb1 N1 C9 C8 21.9(3) . . . . ?
C3 C4 C9 N1 -3.1(4) . . . . ?
C5 C4 C9 N1 177.2(3) . . . . ?
C3 C4 C9 C8 175.0(3) . . . . ?
C5 C4 C9 C8 -4.7(4) . . . . ?
O1 C8 C9 N1 1.8(4) . . . . ?
C7 C8 C9 N1 -179.7(2) . . . . ?
O1 C8 C9 C4 -176.3(2) . . . . ?
C7 C8 C9 C4 2.1(4) . . . . ?
C5 N2 C10 C11 -179.8(3) . . . . ?
N2 C10 C11 C16 174.2(3) . . . . ?
N2 C10 C11 C12 -4.5(5) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 177.7(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 F1 177.6(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
F1 C14 C15 C16 -178.6(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
C10 C11 C16 C15 -178.8(3) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C25 N3 C17 C18 -1.0(5) . . . . ?
Tb2 N3 C17 C18 -164.3(2) . . . . ?
N3 C17 C18 C19 3.9(5) . . . . ?
C17 C18 C19 C20 -2.0(5) . . . . ?
C18 C19 C20 C25 -2.4(4) . . . . ?
C18 C19 C20 C21 177.1(3) . . . . ?
C26 N4 C21 C22 30.7(4) . . . . ?
C26 N4 C21 C20 -148.3(3) . . . . ?
C19 C20 C21 C22 174.3(3) . . . . ?
C25 C20 C21 C22 -6.2(4) . . . . ?
C19 C20 C21 N4 -6.5(4) . . . . ?
C25 C20 C21 N4 173.0(2) . . . . ?
N4 C21 C22 C23 -175.8(3) . . . . ?
C20 C21 C22 C23 3.2(4) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
Tb2 O2 C24 C23 -159.1(2) . . . . ?
Tb1 O2 C24 C23 4.5(5) 5_757 . . . ?
Tb2 O2 C24 C25 21.8(3) . . . . ?
Tb1 O2 C24 C25 -174.69(19) 5_757 . . . ?
C22 C23 C24 O2 177.3(3) . . . . ?
C22 C23 C24 C25 -3.6(4) . . . . ?
C17 N3 C25 C20 -3.8(4) . . . . ?
Tb2 N3 C25 C20 162.1(2) . . . . ?
C17 N3 C25 C24 177.7(3) . . . . ?
Tb2 N3 C25 C24 -16.4(3) . . . . ?
C19 C20 C25 N3 5.5(4) . . . . ?
C21 C20 C25 N3 -174.1(3) . . . . ?
C19 C20 C25 C24 -176.1(3) . . . . ?
C21 C20 C25 C24 4.4(4) . . . . ?
O2 C24 C25 N3 -1.8(4) . . . . ?
C23 C24 C25 N3 179.0(2) . . . . ?
O2 C24 C25 C20 179.7(2) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C21 N4 C26 C27 176.5(3) . . . . ?
N4 C26 C27 C32 -175.5(3) . . . . ?
N4 C26 C27 C28 1.2(5) . . . . ?
C32 C27 C28 C29 -0.4(5) . . . . ?
C26 C27 C28 C29 -177.1(3) . . . . ?
C27 C28 C29 C30 2.1(5) . . . . ?
C28 C29 C30 C31 -2.6(5) . . . . ?
C28 C29 C30 F2 176.1(3) . . . . ?
F2 C30 C31 C32 -177.4(3) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C28 C27 C32 C31 -0.9(5) . . . . ?
C26 C27 C32 C31 175.9(3) . . . . ?
C30 C31 C32 C27 0.5(5) . . . . ?
C41 N5 C33 C34 1.1(5) . . . . ?
Tb2 N5 C33 C34 162.3(3) . . . . ?
N5 C33 C34 C35 -5.1(6) . . . . ?
C33 C34 C35 C36 5.0(6) . . . . ?
C34 C35 C36 C41 -1.3(5) . . . . ?
C34 C35 C36 C37 178.4(4) . . . . ?
C42' N6 C37 C38 -39.7(7) . . . . ?
C42 N6 C37 C38 20.3(7) . . . . ?
C42' N6 C37 C36 143.3(5) . . . . ?
C42 N6 C37 C36 -156.7(5) . . . . ?
C41 C36 C37 C38 4.4(5) . . . . ?
C35 C36 C37 C38 -175.3(4) . . . . ?
C41 C36 C37 N6 -178.4(3) . . . . ?
C35 C36 C37 N6 1.9(5) . . . . ?
N6 C37 C38 C39 -178.6(3) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C37 C38 C39 C40 -2.5(5) . . . . ?
Tb1 O3 C40 C39 -6.9(5) 5_757 . . . ?
Tb2 O3 C40 C39 160.3(2) . . . . ?
Tb1 O3 C40 C41 172.9(2) 5_757 . . . ?
Tb2 O3 C40 C41 -19.9(3) . . . . ?
C38 C39 C40 O3 -176.5(3) . . . . ?
C38 C39 C40 C41 3.7(5) . . . . ?
C35 C36 C41 C40 176.5(3) . . . . ?
C37 C36 C41 C40 -3.2(5) . . . . ?
C35 C36 C41 N5 -2.7(5) . . . . ?
C37 C36 C41 N5 177.6(3) . . . . ?
O3 C40 C41 C36 179.3(3) . . . . ?
C39 C40 C41 C36 -0.8(5) . . . . ?
O3 C40 C41 N5 -1.4(4) . . . . ?
C39 C40 C41 N5 178.4(3) . . . . ?
C33 N5 C41 C36 2.8(4) . . . . ?
Tb2 N5 C41 C36 -161.0(3) . . . . ?
C33 N5 C41 C40 -176.4(3) . . . . ?
Tb2 N5 C41 C40 19.8(3) . . . . ?
C37 N6 C42 C43 -175.4(7) . . . . ?
N6 C42 C43 C44 -169.9(8) . . . . ?
N6 C42 C43 C48 8.1(15) . . . . ?
C48 C43 C44 C45 -2.6(16) . . . . ?
C42 C43 C44 C45 175.4(9) . . . . ?
C48 C43 C44 C44 -160.2(10) . . . 3_656 ?
C42 C43 C44 C44 17.8(13) . . . 3_656 ?
C43 C44 C45 C46 4.2(16) . . . . ?
C44 C44 C45 C46 157.8(9) 3_656 . . . ?
C44 C45 C46 F3 177.3(13) . . . . ?
C44 C45 C46 C47 -3.5(19) . . . . ?
F3 C46 C47 C48 -179.7(15) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C43 1(2) . . . . ?
C44 C43 C48 C47 0.1(19) . . . . ?
C42 C43 C48 C47 -177.9(12) . . . . ?
C37 N6 C42' C43' 174.3(5) . . . . ?
N6 C42' C43' C44' -170.2(6) . . . . ?
N6 C42' C43' C48' 6.2(11) . . . . ?
C48' C43' C44' C45' 0.1(11) . . . . ?
C42' C43' C44' C45' 176.5(6) . . . . ?
C43' C44' C45' C46' 0.1(11) . . . . ?
C44' C45' C46' F3' -174.9(7) . . . . ?
C44' C45' C46' C47' -1.1(13) . . . . ?
F3' C46' C47' C48' 175.7(9) . . . . ?
C45' C46' C47' C48' 1.9(15) . . . . ?
C46' C47' C48' C43' -1.6(15) . . . . ?
C44' C43' C48' C47' 0.7(13) . . . . ?
C42' C43' C48' C47' -175.6(8) . . . . ?
Tb1 O4 C50 C51 11.3(5) . . . . ?
Tb1 O4 C50 C49 -168.2(2) . . . . ?
O4 C50 C51 C52 6.7(5) . . . . ?
C49 C50 C51 C52 -173.8(3) . . . . ?
Tb1 O5 C52 C51 -23.0(5) . . . . ?
Tb1 O5 C52 C53 158.2(3) . . . . ?
C50 C51 C52 O5 -1.1(5) . . . . ?
C50 C51 C52 C53 177.7(3) . . . . ?
Tb2 O6 C55 C56 16.5(5) . . . . ?
Tb2 O6 C55 C54 -165.4(3) . . . . ?
O6 C55 C56 C57 4.3(6) . . . . ?
C54 C55 C56 C57 -173.7(4) . . . . ?
Tb2 O7 C57 C56 -9.4(5) . . . . ?
Tb2 O7 C57 C58 171.7(2) . . . . ?
C55 C56 C57 O7 -8.0(5) . . . . ?
C55 C56 C57 C58 170.9(3) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.082



