# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_n151228b
_audit_block_doi                 10.5517/ccdc.csd.cc1p61pm
_database_code_depnum_ccdc_archive 'CCDC 1554950'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C58 H40 F36 Gd2 N8 O16'
_chemical_formula_sum            'C58 H40 F36 Gd2 N8 O16'
_chemical_formula_weight         2103.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9977(10)
_cell_length_b                   25.907(2)
_cell_length_c                   15.0221(10)
_cell_angle_alpha                90
_cell_angle_beta                 126.689(5)
_cell_angle_gamma                90
_cell_volume                     3744.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5567
_reflns_number_total             7759
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+19.9325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-F18' = C29-F16' = C29-F17'
 1.28 with sigma of 0.01
 F18'-F16' = F18'-F17' = F16'-F17'
 2.04 with sigma of 0.01
 C29-F18 = C29-F16 = C29-F17
 1.28 with sigma of 0.01
 F18-F16 = F18-F17 = F16-F17
 2.04 with sigma of 0.01
 C19-C18 = C19'-C18
 1.48 with sigma of 0.01
 C19'-F10' = C19'-F11' = C19'-F12'
 1.28 with sigma of 0.01
 F10'-F11' = F10'-F12' = F11'-F12'
 2.04 with sigma of 0.01
 C19-F10 = C19-F11 = C19-F12
 1.28 with sigma of 0.01
 F10-F11 = F10-F12 = F11-F12
 2.04 with sigma of 0.01
 C15-C16 = C15'-C16
 1.48 with sigma of 0.01
 C15'-F7' = C15'-F8' = C15'-F9'
 1.28 with sigma of 0.01
 F7'-F8' = F7'-F9' = F8'-F9'
 2.04 with sigma of 0.01
 C15-F7 = C15-F8 = C15-F9
 1.28 with sigma of 0.01
 F7-F8 = F7-F9 = F8-F9
 2.04 with sigma of 0.01
 C20-C21 = C20'-C21
 1.48 with sigma of 0.01
 C20'-F1' = C20'-F2' = C20'-F3'
 1.28 with sigma of 0.01
 F1'-F2' = F1'-F3' = F2'-F3'
 2.04 with sigma of 0.01
 C20-F1 = C20-F2 = C20-F3
 1.28 with sigma of 0.01
 F1-F2 = F1-F3 = F2-F3
 2.04 with sigma of 0.01
3. Rigid bond restraints
 F4, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19') \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F17')
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F16') \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F18') \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F18) = Uanis(F18')
Uanis(F17) = Uanis(F17')
Uanis(F16) = Uanis(F16')
Uanis(F12) = Uanis(F12')
Uanis(F11) = Uanis(F11')
Uanis(F10) = Uanis(F10')
Uanis(F9) = Uanis(F9')
Uanis(F8) = Uanis(F8')
Uanis(F7) = Uanis(F7')
Uanis(F3) = Uanis(F3')
Uanis(F2) = Uanis(F2')
Uanis(F1) = Uanis(F1')
Uanis(C19) = Uanis(C19')
Uanis(C15) = Uanis(C15')
Uanis(C20) = Uanis(C20')
5. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(C20')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C20)=FVAR(1)
 Sof(F7')=Sof(F8')=Sof(F9')=Sof(C15')=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C15)=FVAR(2)
 Sof(F10')=Sof(F11')=Sof(F12')=Sof(C19')=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C19)=FVAR(3)
 Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(4)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
6.a Riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C12(H12), C13(H13), C14(H14), C17(H17), C22(H22), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.87158(3) 0.12672(2) 0.19380(3) 0.02917(13) Uani 1 1 d . . . . .
F4 F 0.2936(9) 0.1452(4) 0.0087(8) 0.121(3) Uani 1 1 d . U . . .
F5 F 0.4306(11) 0.1850(5) 0.1567(10) 0.158(4) Uani 1 1 d . U . . .
F6 F 0.4311(13) 0.1108(5) 0.1506(12) 0.174(4) Uani 1 1 d . U . . .
F13 F 0.8145(8) 0.1171(3) 0.5006(6) 0.091(2) Uani 1 1 d . . . . .
F14 F 0.8542(9) 0.0361(3) 0.5339(6) 0.102(3) Uani 1 1 d . . . . .
F15 F 1.0178(6) 0.0881(3) 0.5747(5) 0.0776(19) Uani 1 1 d . . . . .
O1 O 1.0863(5) 0.08762(19) 0.3121(4) 0.0355(12) Uani 1 1 d . . . . .
O2 O 1.5128(5) 0.0394(2) 0.4025(5) 0.0447(14) Uani 1 1 d . . . . .
O3 O 1.0182(5) 0.1782(2) 0.1710(5) 0.0387(12) Uani 1 1 d . . . . .
O4 O 0.8899(7) 0.2083(3) 0.2667(5) 0.0575(17) Uani 1 1 d . . . . .
O5 O 0.7174(5) 0.1670(2) 0.0214(4) 0.0375(12) Uani 1 1 d . . . . .
O6 O 0.6487(6) 0.1366(2) 0.1569(5) 0.0492(15) Uani 1 1 d . . . . .
O7 O 0.8991(6) 0.1050(2) 0.3592(4) 0.0441(13) Uani 1 1 d . . . . .
O8 O 0.7762(5) 0.0421(2) 0.1660(4) 0.0377(12) Uani 1 1 d . . . . .
N1 N 1.2191(6) 0.0865(2) 0.3603(5) 0.0290(13) Uani 1 1 d . . . . .
N2 N 1.4213(6) 0.0634(2) 0.4043(5) 0.0339(14) Uani 1 1 d . . . . .
N3 N 1.2134(6) -0.0427(2) 0.0189(5) 0.0297(13) Uani 1 1 d . . . . .
H3 H 1.2773 -0.0304 0.0133 0.036 Uiso 1 1 calc R . . . .
N4 N 1.1218(6) -0.0794(2) -0.0476(5) 0.0302(13) Uani 1 1 d . . . . .
C1 C 1.2811(7) 0.0554(3) 0.3318(6) 0.0281(15) Uani 1 1 d . . . . .
C2 C 1.3186(7) 0.1132(3) 0.4694(6) 0.0322(16) Uani 1 1 d . . . . .
C3 C 1.4559(8) 0.1082(3) 0.4800(6) 0.0334(16) Uani 1 1 d . . . . .
C4 C 1.2705(9) 0.1679(3) 0.4650(7) 0.045(2) Uani 1 1 d . . . . .
H4A H 1.2558 0.1859 0.4014 0.068 Uiso 1 1 d R . . . .
H4B H 1.3413 0.1861 0.5336 0.068 Uiso 1 1 d R . . . .
H4C H 1.1832 0.1670 0.4568 0.068 Uiso 1 1 d R . . . .
C5 C 1.3192(8) 0.0811(3) 0.5550(6) 0.0401(18) Uani 1 1 d . . . . .
H5A H 1.2257 0.0810 0.5363 0.060 Uiso 1 1 d R . . . .
H5B H 1.3848 0.0962 0.6289 0.060 Uiso 1 1 d R . . . .
H5C H 1.3472 0.0457 0.5546 0.060 Uiso 1 1 d R . . . .
C6 C 1.4833(9) 0.1538(3) 0.4303(7) 0.046(2) Uani 1 1 d . . . . .
H6A H 1.5641 0.1462 0.4314 0.069 Uiso 1 1 d R . . . .
H6B H 1.5017 0.1849 0.4743 0.069 Uiso 1 1 d R . . . .
H6C H 1.4017 0.1595 0.3536 0.069 Uiso 1 1 d R . . . .
C7 C 1.5851(8) 0.0953(3) 0.5952(7) 0.0432(19) Uani 1 1 d . . . . .
H7A H 1.5675 0.0646 0.6232 0.065 Uiso 1 1 d R . . . .
H7B H 1.6083 0.1244 0.6452 0.065 Uiso 1 1 d R . . . .
H7C H 1.6627 0.0886 0.5917 0.065 Uiso 1 1 d R . . . .
C8 C 1.2141(7) 0.0176(3) 0.2419(6) 0.0289(15) Uani 1 1 d . . . . .
C9 C 1.2635(8) 0.0103(3) 0.1793(6) 0.0316(16) Uani 1 1 d . . . . .
H9 H 1.3393 0.0297 0.1926 0.038 Uiso 1 1 calc R . . . .
C10 C 1.1960(7) -0.0268(3) 0.0964(6) 0.0261(14) Uani 1 1 d . . . . .
C11 C 1.0856(7) -0.0570(3) 0.0769(6) 0.0276(14) Uani 1 1 d . . . . .
C12 C 1.0387(8) -0.0489(3) 0.1431(6) 0.0298(15) Uani 1 1 d . . . . .
H12 H 0.9648 -0.0688 0.1317 0.036 Uiso 1 1 calc R . . . .
C13 C 1.1021(8) -0.0117(3) 0.2234(6) 0.0306(15) Uani 1 1 d . . . . .
H13 H 1.0708 -0.0054 0.2675 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0442(7) -0.0894(3) -0.0142(6) 0.0286(15) Uani 1 1 d . . . . .
H14 H 0.9720 -0.1144 -0.0461 0.034 Uiso 1 1 calc R . . . .
C16 C 1.0279(10) 0.2250(4) 0.1631(9) 0.062(3) Uani 1 1 d D U . . .
C17 C 0.9773(14) 0.2642(5) 0.1996(11) 0.087(4) Uani 1 1 d . U . . .
H17 H 0.9908 0.2994 0.1909 0.104 Uiso 1 1 calc R . . . .
C18 C 0.9073(14) 0.2521(5) 0.2484(11) 0.090(4) Uani 1 1 d D U . . .
C21 C 0.5900(10) 0.1766(4) -0.0446(7) 0.063(3) Uani 1 1 d D . . . .
C22 C 0.4935(11) 0.1702(5) -0.0218(9) 0.079(4) Uani 1 1 d . . . . .
H22 H 0.3990 0.1788 -0.0778 0.095 Uiso 1 1 calc R . . . .
C23 C 0.5299(10) 0.1518(4) 0.0787(8) 0.055(2) Uani 1 1 d . . . . .
C24 C 0.4230(14) 0.1499(6) 0.0982(13) 0.087(3) Uani 1 1 d . U . . .
C25 C 0.8836(10) 0.0781(5) 0.4990(8) 0.063(3) Uani 1 1 d . . . . .
C26 C 0.8495(8) 0.0700(4) 0.3832(7) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.7694(9) 0.0277(4) 0.3180(8) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.7328 0.0054 0.3449 0.065 Uiso 1 1 calc R . . . .
C28 C 0.7418(8) 0.0171(3) 0.2184(7) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.6652(7) -0.0335(3) 0.1606(6) 0.056(3) Uani 1 1 d D . . . .
F1 F 0.5903(11) 0.1535(4) -0.1973(9) 0.073(2) Uani 0.511(6) 1 d D . P A 1
F2 F 0.3981(9) 0.1727(4) -0.2411(9) 0.081(3) Uani 0.511(6) 1 d D . P A 1
F3 F 0.5524(13) 0.2277(4) -0.1762(12) 0.077(3) Uani 0.511(6) 1 d D . P A 1
F7 F 1.1167(11) 0.2030(4) 0.0564(9) 0.074(3) Uani 0.545(6) 1 d D U P B 1
F8 F 1.2558(11) 0.2337(5) 0.2076(9) 0.101(3) Uani 0.545(6) 1 d D U P B 1
F9 F 1.1088(12) 0.2807(4) 0.0810(10) 0.084(3) Uani 0.545(6) 1 d D U P B 1
F10 F 1.0080(11) 0.3121(5) 0.3843(9) 0.088(3) Uani 0.499(6) 1 d D . P C 1
F11 F 0.7977(12) 0.3038(5) 0.2877(13) 0.095(4) Uani 0.499(6) 1 d D . P C 1
F12 F 0.8859(14) 0.3456(4) 0.2296(10) 0.090(3) Uani 0.499(6) 1 d D . P C 1
F16 F 0.6150(10) -0.0348(3) 0.0544(6) 0.063(2) Uani 0.660(9) 1 d D U P D 1
F17 F 0.7466(9) -0.0736(3) 0.1995(9) 0.089(3) Uani 0.660(9) 1 d D U P D 1
F18 F 0.5602(10) -0.0438(5) 0.1589(9) 0.088(3) Uani 0.660(9) 1 d D U P D 1
C15 C 1.1218(12) 0.2354(5) 0.1270(10) 0.065(4) Uani 0.545(6) 1 d D U P B 1
C19 C 0.9016(13) 0.3046(4) 0.2836(10) 0.063(4) Uani 0.499(6) 1 d D U P C 1
C20 C 0.5298(12) 0.1803(4) -0.1653(8) 0.069(5) Uani 0.511(6) 1 d D . P A 1
F1' F 0.4384(10) 0.2350(5) -0.1909(9) 0.073(2) Uani 0.489(6) 1 d D . P A 2
F2' F 0.5490(14) 0.1821(5) -0.2096(10) 0.081(3) Uani 0.489(6) 1 d D . P A 2
F3' F 0.6414(12) 0.2487(4) -0.1243(11) 0.077(3) Uani 0.489(6) 1 d D . P A 2
F7' F 1.1732(13) 0.2211(4) 0.1270(12) 0.074(3) Uani 0.455(6) 1 d D U P B 2
F8' F 1.1531(14) 0.2936(5) 0.1727(12) 0.101(3) Uani 0.455(6) 1 d D U P B 2
F9' F 0.9955(12) 0.2653(5) 0.0198(9) 0.084(3) Uani 0.455(6) 1 d D U P B 2
F10' F 0.6943(11) 0.2873(5) 0.2019(9) 0.088(3) Uani 0.501(6) 1 d D . P C 2
F11' F 0.8638(14) 0.3341(4) 0.2898(12) 0.095(4) Uani 0.501(6) 1 d D . P C 2
F12' F 0.8426(14) 0.2761(4) 0.3694(9) 0.090(3) Uani 0.501(6) 1 d D . P C 2
F16' F 0.6918(18) -0.0687(5) 0.2309(10) 0.063(2) Uani 0.340(9) 1 d D U P D 2
F17' F 0.5363(12) -0.0220(7) 0.1129(16) 0.089(3) Uani 0.340(9) 1 d D U P D 2
F18' F 0.679(2) -0.0511(8) 0.0908(15) 0.088(3) Uani 0.340(9) 1 d D U P D 2
C15' C 1.0890(13) 0.2534(5) 0.1203(11) 0.065(4) Uani 0.455(6) 1 d D U P B 2
C19' C 0.8289(13) 0.2856(5) 0.2780(11) 0.063(4) Uani 0.501(6) 1 d D U P C 2
C20' C 0.5590(13) 0.2124(4) -0.1357(10) 0.069(5) Uani 0.489(6) 1 d D . P A 2


_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 O1 2.313(5) . ?
Gd1 O3 2.389(5) . ?
Gd1 O4 2.330(6) . ?
Gd1 O5 2.343(5) . ?
Gd1 O6 2.398(5) . ?
Gd1 O7 2.371(5) . ?
Gd1 O8 2.393(5) . ?
Gd1 N4 2.558(6) 3_755 ?
F4 C24 1.319(16) . ?
F5 C24 1.230(15) . ?
F6 C24 1.250(17) . ?
F13 C25 1.315(12) . ?
F14 C25 1.345(12) . ?
F15 C25 1.328(11) . ?
O1 N1 1.297(7) . ?
O2 N2 1.278(8) . ?
O3 C16 1.230(10) . ?
O4 C18 1.213(15) . ?
O5 C21 1.254(10) . ?
O6 C23 1.252(11) . ?
O7 C26 1.250(10) . ?
O8 C28 1.263(9) . ?
N1 C1 1.332(9) . ?
N1 C2 1.500(9) . ?
N2 C1 1.367(9) . ?
N2 C3 1.498(10) . ?
N3 H3 0.8800 . ?
N3 N4 1.340(8) . ?
N3 C10 1.362(9) . ?
N4 Gd1 2.558(6) 3_755 ?
N4 C14 1.321(9) . ?
C1 C8 1.460(9) . ?
C2 C3 1.563(10) . ?
C2 C4 1.516(10) . ?
C2 C5 1.527(10) . ?
C3 C6 1.535(11) . ?
C3 C7 1.517(10) . ?
C4 H4A 0.9799 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9798 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9801 . ?
C7 H7C 0.9799 . ?
C8 C9 1.392(10) . ?
C8 C13 1.419(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(10) . ?
C10 C11 1.411(9) . ?
C11 C12 1.421(10) . ?
C11 C14 1.418(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.448(16) . ?
C16 C15 1.537(9) . ?
C16 C15' 1.435(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.442(18) . ?
C18 C19 1.476(9) . ?
C18 C19' 1.528(9) . ?
C21 C22 1.399(14) . ?
C21 C20 1.501(9) . ?
C21 C20' 1.504(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(15) . ?
C23 C24 1.478(15) . ?
C25 C26 1.544(12) . ?
C26 C27 1.400(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(12) . ?
C28 C29 1.538(12) . ?
C29 F16 1.327(8) . ?
C29 F17 1.301(8) . ?
C29 F18 1.274(7) . ?
C29 F16' 1.284(8) . ?
C29 F17' 1.292(9) . ?
C29 F18' 1.239(9) . ?
F1 C20 1.289(9) . ?
F2 C20 1.296(9) . ?
F3 C20 1.288(9) . ?
F7 C15 1.326(9) . ?
F8 C15 1.314(9) . ?
F9 C15 1.324(9) . ?
F10 C19 1.284(9) . ?
F11 C19 1.284(9) . ?
F12 C19 1.280(9) . ?
F1' C20' 1.301(9) . ?
F2' C20' 1.306(9) . ?
F3' C20' 1.301(9) . ?
F7' C15' 1.269(9) . ?
F8' C15' 1.253(9) . ?
F9' C15' 1.268(9) . ?
F10' C19' 1.308(9) . ?
F11' C19' 1.303(9) . ?
F12' C19' 1.305(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 77.10(18) . . ?
O1 Gd1 O4 106.7(2) . . ?
O1 Gd1 O5 145.60(18) . . ?
O1 Gd1 O6 143.19(19) . . ?
O1 Gd1 O7 72.41(19) . . ?
O1 Gd1 O8 85.97(18) . . ?
O1 Gd1 N4 81.81(18) . 3_755 ?
O3 Gd1 O6 136.2(2) . . ?
O3 Gd1 O8 143.43(18) . . ?
O3 Gd1 N4 75.02(18) . 3_755 ?
O4 Gd1 O3 71.9(2) . . ?
O4 Gd1 O5 84.6(2) . . ?
O4 Gd1 O6 77.9(2) . . ?
O4 Gd1 O7 78.9(2) . . ?
O4 Gd1 O8 144.6(2) . . ?
O4 Gd1 N4 142.8(2) . 3_755 ?
O5 Gd1 O3 75.89(19) . . ?
O5 Gd1 O6 70.25(19) . . ?
O5 Gd1 O7 141.94(18) . . ?
O5 Gd1 O8 103.63(18) . . ?
O5 Gd1 N4 70.94(18) . 3_755 ?
O6 Gd1 N4 117.06(19) . 3_755 ?
O7 Gd1 O3 128.98(19) . . ?
O7 Gd1 O6 72.85(19) . . ?
O7 Gd1 O8 73.61(19) . . ?
O7 Gd1 N4 136.9(2) . 3_755 ?
O8 Gd1 O6 72.9(2) . . ?
O8 Gd1 N4 70.59(18) . 3_755 ?
N1 O1 Gd1 150.6(4) . . ?
C16 O3 Gd1 133.2(5) . . ?
C18 O4 Gd1 136.2(7) . . ?
C21 O5 Gd1 138.3(5) . . ?
C23 O6 Gd1 137.5(6) . . ?
C26 O7 Gd1 133.0(5) . . ?
C28 O8 Gd1 131.4(6) . . ?
O1 N1 C1 124.7(6) . . ?
O1 N1 C2 120.8(5) . . ?
C1 N1 C2 113.4(5) . . ?
O2 N2 C1 124.9(6) . . ?
O2 N2 C3 122.8(6) . . ?
C1 N2 C3 112.0(6) . . ?
N4 N3 H3 124.0 . . ?
N4 N3 C10 112.1(5) . . ?
C10 N3 H3 124.0 . . ?
N3 N4 Gd1 123.2(4) . 3_755 ?
C14 N4 Gd1 128.5(5) . 3_755 ?
C14 N4 N3 107.8(6) . . ?
N1 C1 N2 108.0(6) . . ?
N1 C1 C8 126.8(6) . . ?
N2 C1 C8 125.2(6) . . ?
N1 C2 C3 100.2(5) . . ?
N1 C2 C4 110.4(6) . . ?
N1 C2 C5 105.6(6) . . ?
C4 C2 C3 115.6(7) . . ?
C4 C2 C5 110.8(6) . . ?
C5 C2 C3 113.3(6) . . ?
N2 C3 C2 100.9(6) . . ?
N2 C3 C6 105.6(6) . . ?
N2 C3 C7 109.0(6) . . ?
C6 C3 C2 113.9(6) . . ?
C7 C3 C2 115.5(6) . . ?
C7 C3 C6 110.8(7) . . ?
C2 C4 H4A 109.2 . . ?
C2 C4 H4B 109.6 . . ?
C2 C4 H4C 109.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.4 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.4 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 119.6(7) . . ?
C9 C8 C13 122.1(7) . . ?
C13 C8 C1 118.2(6) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.4(6) . . ?
C10 C9 H9 121.8 . . ?
N3 C10 C9 132.2(6) . . ?
N3 C10 C11 105.0(6) . . ?
C9 C10 C11 122.8(6) . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 C14 105.8(6) . . ?
C14 C11 C12 134.9(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12 120.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
N4 C14 C11 109.3(6) . . ?
N4 C14 H14 125.4 . . ?
C11 C14 H14 125.4 . . ?
O3 C16 C17 124.7(9) . . ?
O3 C16 C15 109.8(9) . . ?
O3 C16 C15' 130.7(10) . . ?
C17 C16 C15 124.8(10) . . ?
C15' C16 C17 104.6(10) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 122.9(10) . . ?
C18 C17 H17 118.5 . . ?
O4 C18 C17 123.3(9) . . ?
O4 C18 C19 136.8(13) . . ?
O4 C18 C19' 104.3(12) . . ?
C17 C18 C19 98.5(12) . . ?
C17 C18 C19' 132.2(12) . . ?
O5 C21 C22 125.4(8) . . ?
O5 C21 C20 116.6(8) . . ?
O5 C21 C20' 111.3(9) . . ?
C22 C21 C20 115.5(9) . . ?
C22 C21 C20' 120.3(9) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(9) . . ?
C23 C22 H22 118.7 . . ?
O6 C23 C22 125.0(9) . . ?
O6 C23 C24 116.1(10) . . ?
C22 C23 C24 118.9(10) . . ?
F4 C24 C23 115.7(12) . . ?
F5 C24 F4 109.6(12) . . ?
F5 C24 F6 101.8(15) . . ?
F5 C24 C23 114.5(13) . . ?
F6 C24 F4 99.7(13) . . ?
F6 C24 C23 113.7(12) . . ?
F13 C25 F14 107.3(8) . . ?
F13 C25 F15 106.9(10) . . ?
F13 C25 C26 112.3(8) . . ?
F14 C25 C26 112.0(9) . . ?
F15 C25 F14 106.8(8) . . ?
F15 C25 C26 111.2(7) . . ?
O7 C26 C25 111.9(8) . . ?
O7 C26 C27 127.8(8) . . ?
C27 C26 C25 120.3(8) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(8) . . ?
C28 C27 H27 118.5 . . ?
O8 C28 C27 129.0(9) . . ?
O8 C28 C29 113.1(7) . . ?
C27 C28 C29 117.8(7) . . ?
F16 C29 C28 113.0(7) . . ?
F17 C29 C28 113.1(7) . . ?
F17 C29 F16 101.5(7) . . ?
F18 C29 C28 116.2(8) . . ?
F18 C29 F16 103.8(7) . . ?
F18 C29 F17 107.9(7) . . ?
F16' C29 C28 111.8(9) . . ?
F16' C29 F17' 104.3(8) . . ?
F17' C29 C28 103.4(11) . . ?
F18' C29 C28 117.1(11) . . ?
F18' C29 F16' 109.9(9) . . ?
F18' C29 F17' 109.4(9) . . ?
F7 C15 C16 118.6(10) . . ?
F8 C15 C16 114.8(11) . . ?
F8 C15 F7 99.3(8) . . ?
F8 C15 F9 102.0(8) . . ?
F9 C15 C16 117.2(10) . . ?
F9 C15 F7 102.1(8) . . ?
F10 C19 C18 109.6(11) . . ?
F10 C19 F11 104.9(9) . . ?
F11 C19 C18 104.8(11) . . ?
F12 C19 C18 124.0(12) . . ?
F12 C19 F10 106.7(9) . . ?
F12 C19 F11 105.3(9) . . ?
F1 C20 C21 116.4(10) . . ?
F1 C20 F2 104.6(8) . . ?
F2 C20 C21 120.4(11) . . ?
F3 C20 C21 103.2(10) . . ?
F3 C20 F1 105.0(9) . . ?
F3 C20 F2 105.7(9) . . ?
F7' C15' C16 102.8(11) . . ?
F8' C15' C16 115.5(13) . . ?
F8' C15' F7' 109.7(9) . . ?
F8' C15' F9' 108.7(9) . . ?
F9' C15' C16 109.4(11) . . ?
F9' C15' F7' 110.5(10) . . ?
F10' C19' C18 114.7(11) . . ?
F11' C19' C18 112.6(11) . . ?
F11' C19' F10' 102.4(9) . . ?
F11' C19' F12' 102.2(9) . . ?
F12' C19' C18 119.1(12) . . ?
F12' C19' F10' 103.9(9) . . ?
F1' C20' C21 115.7(10) . . ?
F1' C20' F2' 103.2(9) . . ?
F1' C20' F3' 103.1(8) . . ?
F2' C20' C21 104.5(10) . . ?
F3' C20' C21 124.8(11) . . ?
F3' C20' F2' 102.9(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5B F16' 0.98 2.85 3.313(16) 110.1 3_756
C5 H5C O2 0.98 2.61 3.560(10) 164.6 3_856
C7 H7B F1 0.98 2.61 3.429(13) 140.9 1_656
C7 H7B F10' 0.98 2.44 3.321(15) 148.8 4_666
C9 H9 F6 0.95 2.62 3.471(14) 149.5 1_655
C14 H14 O3 0.95 2.55 3.048(9) 112.6 3_755
C14 H14 F7 0.95 2.49 3.364(12) 152.2 3_755
C17 H17 F12 0.95 2.06 2.540(17) 109.7 .

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
Gd1 O1 N1 C1 -104.8(9) . . . . ?
Gd1 O1 N1 C2 88.2(10) . . . . ?
Gd1 O3 C16 C17 20.1(15) . . . . ?
Gd1 O3 C16 C15 -169.0(6) . . . . ?
Gd1 O3 C16 C15' -160.7(9) . . . . ?
Gd1 O4 C18 C17 -26.3(19) . . . . ?
Gd1 O4 C18 C19 170.3(11) . . . . ?
Gd1 O4 C18 C19' 148.7(8) . . . . ?
Gd1 O5 C21 C22 9.9(18) . . . . ?
Gd1 O5 C21 C20 -151.3(7) . . . . ?
Gd1 O5 C21 C20' 170.5(7) . . . . ?
Gd1 O6 C23 C22 -1.0(17) . . . . ?
Gd1 O6 C23 C24 179.7(8) . . . . ?
Gd1 O7 C26 C25 -171.1(5) . . . . ?
Gd1 O7 C26 C27 7.7(13) . . . . ?
Gd1 O8 C28 C27 -11.9(14) . . . . ?
Gd1 O8 C28 C29 171.8(4) . . . . ?
Gd1 N4 C14 C11 173.5(4) 3_755 . . . ?
F13 C25 C26 O7 71.1(10) . . . . ?
F13 C25 C26 C27 -107.9(11) . . . . ?
F14 C25 C26 O7 -168.1(8) . . . . ?
F14 C25 C26 C27 12.9(13) . . . . ?
F15 C25 C26 O7 -48.7(12) . . . . ?
F15 C25 C26 C27 132.3(10) . . . . ?
O1 N1 C1 N2 -177.1(6) . . . . ?
O1 N1 C1 C8 0.8(11) . . . . ?
O1 N1 C2 C3 -171.1(6) . . . . ?
O1 N1 C2 C4 -48.7(9) . . . . ?
O1 N1 C2 C5 71.1(8) . . . . ?
O2 N2 C1 N1 178.8(6) . . . . ?
O2 N2 C1 C8 0.9(11) . . . . ?
O2 N2 C3 C2 -166.7(6) . . . . ?
O2 N2 C3 C6 74.4(8) . . . . ?
O2 N2 C3 C7 -44.7(9) . . . . ?
O3 C16 C17 C18 -0.9(19) . . . . ?
O3 C16 C15 F7 35.7(14) . . . . ?
O3 C16 C15 F8 -81.3(12) . . . . ?
O3 C16 C15 F9 159.0(10) . . . . ?
O3 C16 C15' F7' -21.9(16) . . . . ?
O3 C16 C15' F8' -141.4(12) . . . . ?
O3 C16 C15' F9' 95.5(14) . . . . ?
O4 C18 C19 F10 73(2) . . . . ?
O4 C18 C19 F11 -39(2) . . . . ?
O4 C18 C19 F12 -159.3(15) . . . . ?
O4 C18 C19' F10' -79.4(13) . . . . ?
O4 C18 C19' F11' 164.1(11) . . . . ?
O4 C18 C19' F12' 44.5(15) . . . . ?
O5 C21 C22 C23 0(2) . . . . ?
O5 C21 C20 F1 28.4(15) . . . . ?
O5 C21 C20 F2 156.6(10) . . . . ?
O5 C21 C20 F3 -85.9(12) . . . . ?
O5 C21 C20' F1' -163.1(9) . . . . ?
O5 C21 C20' F2' 84.2(11) . . . . ?
O5 C21 C20' F3' -33.2(16) . . . . ?
O6 C23 C24 F4 -153.6(11) . . . . ?
O6 C23 C24 F5 77.4(16) . . . . ?
O6 C23 C24 F6 -39.0(18) . . . . ?
O7 C26 C27 C28 4.6(15) . . . . ?
O8 C28 C29 F16 -17.9(10) . . . . ?
O8 C28 C29 F17 96.7(9) . . . . ?
O8 C28 C29 F18 -137.7(9) . . . . ?
O8 C28 C29 F16' 147.2(11) . . . . ?
O8 C28 C29 F17' -101.2(12) . . . . ?
O8 C28 C29 F18' 19.1(14) . . . . ?
N1 C1 C8 C9 142.2(7) . . . . ?
N1 C1 C8 C13 -39.6(10) . . . . ?
N1 C2 C3 N2 -21.8(6) . . . . ?
N1 C2 C3 C6 90.9(7) . . . . ?
N1 C2 C3 C7 -139.2(7) . . . . ?
N2 C1 C8 C9 -40.3(10) . . . . ?
N2 C1 C8 C13 138.0(7) . . . . ?
N3 N4 C14 C11 1.2(8) . . . . ?
N3 C10 C11 C12 -178.5(6) . . . . ?
N3 C10 C11 C14 -0.3(7) . . . . ?
N4 N3 C10 C9 -178.4(7) . . . . ?
N4 N3 C10 C11 1.1(7) . . . . ?
C1 N1 C2 C3 20.5(8) . . . . ?
C1 N1 C2 C4 142.9(7) . . . . ?
C1 N1 C2 C5 -97.3(7) . . . . ?
C1 N2 C3 C2 19.4(7) . . . . ?
C1 N2 C3 C6 -99.5(7) . . . . ?
C1 N2 C3 C7 141.4(7) . . . . ?
C1 C8 C9 C10 179.0(6) . . . . ?
C1 C8 C13 C12 -177.7(6) . . . . ?
C2 N1 C1 N2 -9.2(8) . . . . ?
C2 N1 C1 C8 168.7(7) . . . . ?
C3 N2 C1 N1 -7.4(8) . . . . ?
C3 N2 C1 C8 174.7(6) . . . . ?
C4 C2 C3 N2 -140.4(6) . . . . ?
C4 C2 C3 C6 -27.7(9) . . . . ?
C4 C2 C3 C7 102.2(8) . . . . ?
C5 C2 C3 N2 90.2(7) . . . . ?
C5 C2 C3 C6 -157.1(7) . . . . ?
C5 C2 C3 C7 -27.2(9) . . . . ?
C8 C9 C10 N3 177.8(7) . . . . ?
C8 C9 C10 C11 -1.7(10) . . . . ?
C9 C8 C13 C12 0.5(11) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C9 C10 C11 C14 179.3(6) . . . . ?
C10 N3 N4 Gd1 -174.3(4) . . . 3_755 ?
C10 N3 N4 C14 -1.5(8) . . . . ?
C10 C11 C12 C13 0.3(10) . . . . ?
C10 C11 C14 N4 -0.5(8) . . . . ?
C11 C12 C13 C8 -1.1(10) . . . . ?
C12 C11 C14 N4 177.1(7) . . . . ?
C13 C8 C9 C10 0.8(10) . . . . ?
C14 C11 C12 C13 -177.2(7) . . . . ?
C16 C17 C18 O4 3(2) . . . . ?
C16 C17 C18 C19 171.5(11) . . . . ?
C16 C17 C18 C19' -170.5(12) . . . . ?
C17 C16 C15 F7 -153.4(11) . . . . ?
C17 C16 C15 F8 89.6(14) . . . . ?
C17 C16 C15 F9 -30.2(16) . . . . ?
C17 C16 C15' F7' 157.3(10) . . . . ?
C17 C16 C15' F8' 37.9(13) . . . . ?
C17 C16 C15' F9' -85.2(12) . . . . ?
C17 C18 C19 F10 -92.8(12) . . . . ?
C17 C18 C19 F11 155.1(11) . . . . ?
C17 C18 C19 F12 34.6(15) . . . . ?
C17 C18 C19' F10' 94.9(17) . . . . ?
C17 C18 C19' F11' -22(2) . . . . ?
C17 C18 C19' F12' -141.1(15) . . . . ?
C21 C22 C23 O6 -3.8(19) . . . . ?
C21 C22 C23 C24 175.5(12) . . . . ?
C22 C21 C20 F1 -134.7(12) . . . . ?
C22 C21 C20 F2 -6.5(15) . . . . ?
C22 C21 C20 F3 111.0(12) . . . . ?
C22 C21 C20' F1' -1.3(17) . . . . ?
C22 C21 C20' F2' -114.0(12) . . . . ?
C22 C21 C20' F3' 128.5(13) . . . . ?
C22 C23 C24 F4 27.0(18) . . . . ?
C22 C23 C24 F5 -101.9(16) . . . . ?
C22 C23 C24 F6 141.6(14) . . . . ?
C25 C26 C27 C28 -176.6(9) . . . . ?
C26 C27 C28 O8 -2.2(16) . . . . ?
C26 C27 C28 C29 174.0(8) . . . . ?
C27 C28 C29 F16 165.3(8) . . . . ?
C27 C28 C29 F17 -80.0(11) . . . . ?
C27 C28 C29 F18 45.6(12) . . . . ?
C27 C28 C29 F16' -29.6(13) . . . . ?
C27 C28 C29 F17' 82.0(13) . . . . ?
C27 C28 C29 F18' -157.6(13) . . . . ?
C15 C16 C17 C18 -170.4(11) . . . . ?
C20 C21 C22 C23 161.2(11) . . . . ?
C15' C16 C17 C18 179.8(12) . . . . ?
C20' C21 C22 C23 -159.2(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a160406d
_audit_block_doi                 10.5517/ccdc.csd.cc1p5yg8
_database_code_depnum_ccdc_archive 'CCDC 1554850'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 Dy2 F36 N8 O16'
_chemical_formula_sum            'C58 H40 Dy2 F36 N8 O16'
_chemical_formula_weight         2113.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9723(4)
_cell_length_b                   24.1441(9)
_cell_length_c                   12.9349(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.167(3)
_cell_angle_gamma                90
_cell_volume                     3680.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    111.07(15)
_cell_measurement_theta_max      28.8170
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.07(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  98.00   1.00    1.59    --   11.08   0.00 -60.00  114
  2  ω    -10.00  17.00   1.00    1.59    --  -11.24 -99.00  30.00   27
  3  ω    -16.00  36.00   1.00    1.59    --   11.08 -57.00 -60.00   52
  4  ω     35.00  60.00   1.00    1.59    --   11.08-178.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190838000
_diffrn_orient_matrix_UB_12      0.0278344000
_diffrn_orient_matrix_UB_13      0.0058038000
_diffrn_orient_matrix_UB_21      0.0156768000
_diffrn_orient_matrix_UB_22      -0.0040288000
_diffrn_orient_matrix_UB_23      0.0549645000
_diffrn_orient_matrix_UB_31      0.0548736000
_diffrn_orient_matrix_UB_32      -0.0085369000
_diffrn_orient_matrix_UB_33      -0.0069198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5392
_reflns_number_total             6476
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+16.6480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C28
 1.53 with sigma of 0.01
 F16'-C29 = F16-C29 = F17'-C29 = F17-C29 = F18'-C29 = F18-C29
 1.35 with sigma of 0.001
 F16-F18 \\sim F18-F17
 with sigma of 0.001
 F17-F16 \\sim F16-F18
 with sigma of 0.001
 F18-F17 \\sim F17-F16
 with sigma of 0.001
 F17-F16 \\sim F16-F18
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F11) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F16) \\sim Ueq, Uanis(F16') \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F18')
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17') \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(F16') = Uanis(F16)
Uanis(F18) = Uanis(F18')
Uanis(F17') = Uanis(F17)
4. Others
 Sof(F17')=Sof(F16')=Sof(F18')=1-FVAR(1)
 Sof(F18)=Sof(F17)=Sof(F16)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C14(H14), C13(H13), C9(H9), C10(H10), C22(H22), C27(H27), C17(H17)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.81349(2) 0.62347(2) 0.68023(2) 0.01652(11) Uani 1 1 d . . . . .
O6 O 0.6243(3) 0.65679(16) 0.6709(3) 0.0185(8) Uani 1 1 d . . . . .
O4 O 0.9571(3) 0.62264(16) 0.8301(3) 0.0214(9) Uani 1 1 d . . . . .
O5 O 0.8254(3) 0.71469(17) 0.7368(3) 0.0233(9) Uani 1 1 d . . . . .
O1 O 0.7364(3) 0.57791(16) 0.8079(3) 0.0212(9) Uani 1 1 d . . . . .
O7 O 0.9762(3) 0.64201(18) 0.6107(3) 0.0265(10) Uani 1 1 d . . . . .
O3 O 0.9029(3) 0.53838(17) 0.6785(3) 0.0230(9) Uani 1 1 d . . . . .
O8 O 0.7609(3) 0.67234(17) 0.5202(3) 0.0252(9) Uani 1 1 d . . . . .
F3 F 1.0037(4) 0.45973(18) 0.5861(3) 0.0499(11) Uani 1 1 d . U . . .
F7 F 0.8722(3) 0.81326(16) 0.8442(3) 0.0468(11) Uani 1 1 d . . . . .
F13 F 1.1747(3) 0.70264(19) 0.5896(4) 0.0550(12) Uani 1 1 d . . . . .
N1 N 0.6511(4) 0.58319(19) 0.8575(3) 0.0168(10) Uani 1 1 d . . . . .
N4 N 0.3038(4) 0.4370(2) 0.4564(4) 0.0202(10) Uani 1 1 d . . . . .
F9 F 0.7499(4) 0.85421(17) 0.7295(4) 0.0561(12) Uani 1 1 d . U . . .
F4 F 1.1724(4) 0.56715(19) 1.0164(3) 0.0558(12) Uani 1 1 d . U . . .
F6 F 1.0392(4) 0.6222(2) 1.0367(3) 0.0568(13) Uani 1 1 d . U . . .
N3 N 0.4142(4) 0.4216(2) 0.4897(4) 0.0203(11) Uani 1 1 d . . . . .
H3 H 0.4482 0.3964 0.4598 0.024 Uiso 1 1 calc R . . . .
F14 F 1.1773(3) 0.61658(18) 0.5541(4) 0.0574(13) Uani 1 1 d . . . . .
F10 F 0.4198(3) 0.6715(2) 0.5567(3) 0.0520(12) Uani 1 1 d . U . . .
O2 O 0.3859(3) 0.55457(19) 0.9016(4) 0.0345(11) Uani 1 1 d . . . . .
N2 N 0.4861(4) 0.5715(2) 0.9028(4) 0.0214(11) Uani 1 1 d . . . . .
F15 F 1.1493(4) 0.6769(2) 0.4314(4) 0.0678(14) Uani 1 1 d . U . . .
F1 F 1.1371(4) 0.4520(2) 0.7131(4) 0.0658(14) Uani 1 1 d . U . . .
C14 C 0.2820(5) 0.4763(2) 0.5215(4) 0.0213(13) Uani 1 1 d . . . . .
H14 H 0.2126 0.4941 0.5173 0.026 Uiso 1 1 calc R . . . .
F8 F 0.8970(5) 0.8173(2) 0.6868(4) 0.0730(16) Uani 1 1 d . . . . .
F5 F 1.1718(4) 0.6486(2) 0.9590(4) 0.0706(14) Uani 1 1 d . U . . .
C23 C 0.5841(5) 0.7048(2) 0.6664(4) 0.0220(13) Uani 1 1 d . . . . .
C1 C 0.5512(5) 0.5587(2) 0.8300(4) 0.0183(12) Uani 1 1 d . . . . .
C13 C 0.4073(5) 0.5242(2) 0.6837(4) 0.0192(12) Uani 1 1 d . . . . .
H13 H 0.3537 0.5485 0.7017 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3802(4) 0.4873(2) 0.5991(4) 0.0190(12) Uani 1 1 d . . . . .
C9 C 0.5995(4) 0.4848(2) 0.7138(4) 0.0168(12) Uani 1 1 d . . . . .
H9 H 0.6723 0.4848 0.7535 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4634(5) 0.4505(2) 0.5749(4) 0.0184(12) Uani 1 1 d . . . . .
F12 F 0.4045(4) 0.6883(3) 0.7097(4) 0.0780(16) Uani 1 1 d . U . . .
C26 C 0.9993(5) 0.6614(3) 0.5269(5) 0.0257(14) Uani 1 1 d . . . . .
C8 C 0.5169(4) 0.5228(2) 0.7390(4) 0.0173(12) Uani 1 1 d . . . . .
C18 C 1.0342(5) 0.5893(3) 0.8638(4) 0.0233(13) Uani 1 1 d . . . . .
F2 F 0.9739(5) 0.4228(2) 0.7273(5) 0.0870(17) Uani 1 1 d . U . . .
C21 C 0.7600(5) 0.7549(3) 0.7227(5) 0.0246(13) Uani 1 1 d . . . . .
F11 F 0.4141(4) 0.7543(2) 0.6061(6) 0.0915(18) Uani 1 1 d . U . . .
C10 C 0.5732(4) 0.4487(2) 0.6326(4) 0.0190(12) Uani 1 1 d . . . . .
H10 H 0.6265 0.4237 0.6161 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5290(5) 0.5889(3) 1.0931(5) 0.0293(14) Uani 1 1 d . . . . .
H4A H 0.4498 0.5887 1.0974 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.5692 0.6123 1.1472 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.5584 0.5519 1.1022 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.9930(5) 0.5187(3) 0.7306(5) 0.0276(14) Uani 1 1 d . . . . .
C22 C 0.6416(5) 0.7543(3) 0.6887(5) 0.0295(14) Uani 1 1 d . . . . .
H22 H 0.6016 0.7875 0.6812 0.035 Uiso 1 1 calc R . . . .
C27 C 0.9237(5) 0.6811(3) 0.4427(5) 0.0295(15) Uani 1 1 d . . . . .
H27 H 0.9500 0.6925 0.3826 0.035 Uiso 1 1 calc R . . . .
C6 C 0.7261(5) 0.6648(3) 0.9617(5) 0.0292(14) Uani 1 1 d . . . . .
H6A H 0.7998 0.6595 0.9437 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.7339 0.6823 1.0293 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.6813 0.6880 0.9099 0.044 Uiso 1 1 calc GR . . . .
C17 C 1.0603(5) 0.5406(3) 0.8189(5) 0.0325(15) Uani 1 1 d . . . . .
H17 H 1.1256 0.5216 0.8490 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6677(5) 0.6088(2) 0.9651(4) 0.0214(13) Uani 1 1 d . . . . .
C28 C 0.8095(5) 0.6842(3) 0.4459(4) 0.0269(14) Uani 1 1 d D . . . .
C15 C 1.0249(6) 0.4624(3) 0.6894(5) 0.0368(16) Uani 1 1 d . . . . .
C20 C 0.8194(6) 0.8104(3) 0.7455(5) 0.0315(15) Uani 1 1 d . . . . .
C24 C 0.4551(5) 0.7066(3) 0.6326(5) 0.0302(15) Uani 1 1 d . . . . .
C7 C 0.7466(5) 0.5692(3) 1.0365(5) 0.0302(15) Uani 1 1 d . . . . .
H7A H 0.7116 0.5334 1.0356 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.7603 0.5834 1.1069 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.8173 0.5660 1.0116 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.4851(5) 0.6663(3) 0.9635(5) 0.0292(14) Uani 1 1 d . . . . .
H3A H 0.4959 0.6799 0.8962 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.5162 0.6923 1.0170 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.4054 0.6617 0.9636 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.5445(5) 0.6110(2) 0.9849(4) 0.0213(13) Uani 1 1 d . . . . .
C19 C 1.1047(5) 0.6070(3) 0.9697(5) 0.0331(15) Uani 1 1 d . . . . .
C25 C 1.1264(5) 0.6636(3) 0.5253(5) 0.0350(16) Uani 1 1 d . . . . .
C29 C 0.7301(4) 0.70443(19) 0.3477(4) 0.0403(18) Uani 1 1 d D . . . .
F18 F 0.7642(6) 0.6900(3) 0.2573(4) 0.0584(17) Uani 0.602(5) 1 d D U P A 1
F17 F 0.6231(4) 0.6853(3) 0.3396(6) 0.073(2) Uani 0.602(5) 1 d D U P A 1
F16 F 0.7215(7) 0.7602(2) 0.3454(7) 0.081(3) Uani 0.602(5) 1 d D U P A 1
F17' F 0.6374(8) 0.7295(6) 0.3722(10) 0.073(2) Uani 0.398(5) 1 d D U P A 2
F16' F 0.7662(12) 0.7526(4) 0.3120(12) 0.081(3) Uani 0.398(5) 1 d D U P A 2
F18' F 0.6665(9) 0.6608(3) 0.3076(8) 0.0584(17) Uani 0.398(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.386(4) . ?
Dy1 O4 2.353(4) . ?
Dy1 O5 2.317(4) . ?
Dy1 O1 2.308(4) . ?
Dy1 O7 2.328(4) . ?
Dy1 O3 2.318(4) . ?
Dy1 O8 2.369(4) . ?
Dy1 N4 2.520(5) 3_666 ?
O6 C23 1.252(7) . ?
O4 C18 1.245(7) . ?
O5 C21 1.241(7) . ?
O1 N1 1.304(6) . ?
O7 C26 1.255(7) . ?
O3 C16 1.260(7) . ?
O8 C28 1.242(7) . ?
F3 C15 1.317(8) . ?
F7 C20 1.323(7) . ?
F13 C25 1.321(8) . ?
N1 C1 1.325(7) . ?
N1 C5 1.505(7) . ?
N4 Dy1 2.520(5) 3_666 ?
N4 N3 1.367(6) . ?
N4 C14 1.324(7) . ?
F9 C20 1.339(8) . ?
F4 C19 1.333(8) . ?
F6 C19 1.319(8) . ?
N3 H3 0.8600 . ?
N3 C11 1.350(7) . ?
F14 C25 1.311(8) . ?
F10 C24 1.308(8) . ?
O2 N2 1.264(6) . ?
N2 C1 1.360(7) . ?
N2 C2 1.504(7) . ?
F15 C25 1.330(8) . ?
F1 C15 1.348(8) . ?
C14 H14 0.9300 . ?
C14 C12 1.429(8) . ?
F8 C20 1.311(7) . ?
F5 C19 1.309(8) . ?
C23 C22 1.385(8) . ?
C23 C24 1.530(8) . ?
C1 C8 1.461(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.403(8) . ?
C13 C8 1.380(8) . ?
C12 C11 1.412(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.428(7) . ?
C9 C10 1.359(8) . ?
C11 C10 1.392(8) . ?
F12 C24 1.329(8) . ?
C26 C27 1.373(9) . ?
C26 C25 1.527(8) . ?
C18 C17 1.372(9) . ?
C18 C19 1.538(8) . ?
F2 C15 1.278(9) . ?
C21 C22 1.407(8) . ?
C21 C20 1.521(9) . ?
F11 C24 1.275(8) . ?
C10 H10 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C2 1.539(8) . ?
C16 C17 1.382(9) . ?
C16 C15 1.532(9) . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.377(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.526(8) . ?
C17 H17 0.9300 . ?
C5 C7 1.533(8) . ?
C5 C2 1.542(8) . ?
C28 C29 1.526(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.515(8) . ?
C29 F18 1.3497(10) . ?
C29 F17 1.3493(10) . ?
C29 F16 1.3494(10) . ?
C29 F17' 1.3504(10) . ?
C29 F16' 1.3499(11) . ?
C29 F18' 1.3499(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 N4 75.72(14) . 3_666 ?
O4 Dy1 O6 126.40(13) . . ?
O4 Dy1 O8 140.08(14) . . ?
O4 Dy1 N4 143.94(14) . 3_666 ?
O5 Dy1 O6 72.56(13) . . ?
O5 Dy1 O4 75.69(14) . . ?
O5 Dy1 O7 86.02(14) . . ?
O5 Dy1 O3 147.41(14) . . ?
O5 Dy1 O8 78.15(14) . . ?
O5 Dy1 N4 140.14(14) . 3_666 ?
O1 Dy1 O6 72.60(13) . . ?
O1 Dy1 O4 74.51(13) . . ?
O1 Dy1 O5 103.71(14) . . ?
O1 Dy1 O7 146.67(14) . . ?
O1 Dy1 O3 80.10(14) . . ?
O1 Dy1 O8 141.64(13) . . ?
O1 Dy1 N4 88.95(14) . 3_666 ?
O7 Dy1 O6 140.07(14) . . ?
O7 Dy1 O4 77.32(14) . . ?
O7 Dy1 O8 71.24(14) . . ?
O7 Dy1 N4 103.96(14) . 3_666 ?
O3 Dy1 O6 137.21(13) . . ?
O3 Dy1 O4 74.27(13) . . ?
O3 Dy1 O7 75.38(14) . . ?
O3 Dy1 O8 119.02(14) . . ?
O3 Dy1 N4 71.40(14) . 3_666 ?
O8 Dy1 O6 71.60(13) . . ?
O8 Dy1 N4 69.30(15) . 3_666 ?
C23 O6 Dy1 131.9(4) . . ?
C18 O4 Dy1 133.1(4) . . ?
C21 O5 Dy1 134.1(4) . . ?
N1 O1 Dy1 138.8(3) . . ?
C26 O7 Dy1 137.0(4) . . ?
C16 O3 Dy1 133.1(4) . . ?
C28 O8 Dy1 134.6(4) . . ?
O1 N1 C1 124.9(5) . . ?
O1 N1 C5 120.5(4) . . ?
C1 N1 C5 113.4(4) . . ?
N3 N4 Dy1 116.8(3) . 3_666 ?
C14 N4 Dy1 135.5(4) . 3_666 ?
C14 N4 N3 106.4(4) . . ?
N4 N3 H3 124.0 . . ?
C11 N3 N4 112.0(4) . . ?
C11 N3 H3 124.0 . . ?
O2 N2 C1 125.1(5) . . ?
O2 N2 C2 122.4(4) . . ?
C1 N2 C2 112.4(4) . . ?
N4 C14 H14 124.7 . . ?
N4 C14 C12 110.5(5) . . ?
C12 C14 H14 124.7 . . ?
O6 C23 C22 128.1(5) . . ?
O6 C23 C24 113.6(5) . . ?
C22 C23 C24 118.3(5) . . ?
N1 C1 N2 108.3(5) . . ?
N1 C1 C8 126.3(5) . . ?
N2 C1 C8 125.4(5) . . ?
C12 C13 H13 121.4 . . ?
C8 C13 H13 121.4 . . ?
C8 C13 C12 117.2(5) . . ?
C13 C12 C14 135.6(5) . . ?
C13 C12 C11 119.8(5) . . ?
C11 C12 C14 104.6(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
N3 C11 C12 106.4(5) . . ?
N3 C11 C10 131.0(5) . . ?
C10 C11 C12 122.5(5) . . ?
O7 C26 C27 126.9(5) . . ?
O7 C26 C25 113.4(6) . . ?
C27 C26 C25 119.7(6) . . ?
C13 C8 C1 120.6(5) . . ?
C13 C8 C9 122.0(5) . . ?
C9 C8 C1 117.3(5) . . ?
O4 C18 C17 128.1(6) . . ?
O4 C18 C19 112.9(5) . . ?
C17 C18 C19 119.0(5) . . ?
O5 C21 C22 127.8(6) . . ?
O5 C21 C20 113.5(5) . . ?
C22 C21 C20 118.7(6) . . ?
C9 C10 C11 117.5(5) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
O3 C16 C17 128.1(6) . . ?
O3 C16 C15 113.1(5) . . ?
C17 C16 C15 118.8(6) . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C18 C17 C16 122.3(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N1 C5 C6 108.9(5) . . ?
N1 C5 C7 105.5(5) . . ?
N1 C5 C2 101.1(4) . . ?
C6 C5 C7 109.5(5) . . ?
C6 C5 C2 115.5(5) . . ?
C7 C5 C2 115.3(5) . . ?
O8 C28 C27 127.9(5) . . ?
O8 C28 C29 114.2(5) . . ?
C27 C28 C29 117.9(5) . . ?
F3 C15 F1 103.1(5) . . ?
F3 C15 C16 112.4(5) . . ?
F1 C15 C16 112.7(6) . . ?
F2 C15 F3 109.4(6) . . ?
F2 C15 F1 107.3(6) . . ?
F2 C15 C16 111.4(6) . . ?
F7 C20 F9 106.6(5) . . ?
F7 C20 C21 111.2(5) . . ?
F9 C20 C21 114.2(5) . . ?
F8 C20 F7 106.6(6) . . ?
F8 C20 F9 107.1(6) . . ?
F8 C20 C21 110.8(5) . . ?
F10 C24 C23 111.8(5) . . ?
F10 C24 F12 102.7(6) . . ?
F12 C24 C23 110.3(5) . . ?
F11 C24 F10 108.9(6) . . ?
F11 C24 C23 115.1(6) . . ?
F11 C24 F12 107.3(6) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
N2 C2 C4 107.8(5) . . ?
N2 C2 C5 101.6(4) . . ?
N2 C2 C3 106.5(5) . . ?
C4 C2 C5 114.3(5) . . ?
C3 C2 C4 110.1(5) . . ?
C3 C2 C5 115.6(5) . . ?
F4 C19 C18 113.4(6) . . ?
F6 C19 F4 106.7(6) . . ?
F6 C19 C18 111.5(5) . . ?
F5 C19 F4 105.4(5) . . ?
F5 C19 F6 107.7(6) . . ?
F5 C19 C18 111.7(6) . . ?
F13 C25 F15 105.4(6) . . ?
F13 C25 C26 110.0(5) . . ?
F14 C25 F13 108.0(6) . . ?
F14 C25 F15 107.9(6) . . ?
F14 C25 C26 112.4(6) . . ?
F15 C25 C26 112.8(6) . . ?
F18 C29 C28 113.6(5) . . ?
F17 C29 C28 113.5(5) . . ?
F17 C29 F18 105.8(3) . . ?
F17 C29 F16 105.8(3) . . ?
F16 C29 C28 111.8(6) . . ?
F16 C29 F18 105.8(3) . . ?
F17' C29 C28 111.4(7) . . ?
F16' C29 C28 111.7(7) . . ?
F16' C29 F17' 91.1(9) . . ?
F16' C29 F18' 137.3(9) . . ?
F18' C29 C28 107.3(6) . . ?
F18' C29 F17' 90.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O6 C23 C22 -15.7(9) . . . . ?
Dy1 O6 C23 C24 164.8(4) . . . . ?
Dy1 O4 C18 C17 1.3(10) . . . . ?
Dy1 O4 C18 C19 -177.9(4) . . . . ?
Dy1 O5 C21 C22 19.2(9) . . . . ?
Dy1 O5 C21 C20 -160.5(4) . . . . ?
Dy1 O1 N1 C1 94.9(6) . . . . ?
Dy1 O1 N1 C5 -98.0(6) . . . . ?
Dy1 O7 C26 C27 2.1(10) . . . . ?
Dy1 O7 C26 C25 -179.7(4) . . . . ?
Dy1 O3 C16 C17 10.6(10) . . . . ?
Dy1 O3 C16 C15 -171.9(4) . . . . ?
Dy1 O8 C28 C27 -14.1(10) . . . . ?
Dy1 O8 C28 C29 165.7(3) . . . . ?
Dy1 N4 N3 C11 -169.1(3) 3_666 . . . ?
Dy1 N4 C14 C12 166.3(4) 3_666 . . . ?
O6 C23 C22 C21 -1.0(10) . . . . ?
O6 C23 C24 F10 -41.0(7) . . . . ?
O6 C23 C24 F12 72.5(7) . . . . ?
O6 C23 C24 F11 -166.0(6) . . . . ?
O4 C18 C17 C16 -6.9(11) . . . . ?
O4 C18 C19 F4 167.7(5) . . . . ?
O4 C18 C19 F6 47.3(8) . . . . ?
O4 C18 C19 F5 -73.3(7) . . . . ?
O5 C21 C22 C23 -0.1(10) . . . . ?
O5 C21 C20 F7 -60.0(7) . . . . ?
O5 C21 C20 F9 179.4(5) . . . . ?
O5 C21 C20 F8 58.3(7) . . . . ?
O1 N1 C1 N2 176.8(5) . . . . ?
O1 N1 C1 C8 -1.5(9) . . . . ?
O1 N1 C5 C6 52.6(6) . . . . ?
O1 N1 C5 C7 -64.8(6) . . . . ?
O1 N1 C5 C2 174.8(4) . . . . ?
O7 C26 C27 C28 4.0(11) . . . . ?
O7 C26 C25 F13 -71.4(7) . . . . ?
O7 C26 C25 F14 49.0(8) . . . . ?
O7 C26 C25 F15 171.2(6) . . . . ?
O3 C16 C17 C18 0.8(11) . . . . ?
O3 C16 C15 F3 38.4(8) . . . . ?
O3 C16 C15 F1 154.5(6) . . . . ?
O3 C16 C15 F2 -84.8(7) . . . . ?
O8 C28 C29 F18 -147.0(5) . . . . ?
O8 C28 C29 F17 -26.1(7) . . . . ?
O8 C28 C29 F16 93.4(6) . . . . ?
O8 C28 C29 F17' 28.8(9) . . . . ?
O8 C28 C29 F16' 129.0(9) . . . . ?
O8 C28 C29 F18' -68.8(8) . . . . ?
N1 C1 C8 C13 -143.5(6) . . . . ?
N1 C1 C8 C9 39.5(8) . . . . ?
N1 C5 C2 N2 16.5(5) . . . . ?
N1 C5 C2 C4 132.3(5) . . . . ?
N1 C5 C2 C3 -98.3(5) . . . . ?
N4 N3 C11 C12 -0.1(6) . . . . ?
N4 N3 C11 C10 -179.0(5) . . . . ?
N4 C14 C12 C13 178.3(6) . . . . ?
N4 C14 C12 C11 -0.5(6) . . . . ?
N3 N4 C14 C12 0.4(6) . . . . ?
N3 C11 C10 C9 177.8(6) . . . . ?
O2 N2 C1 N1 -179.2(5) . . . . ?
O2 N2 C1 C8 -0.8(9) . . . . ?
O2 N2 C2 C4 48.6(7) . . . . ?
O2 N2 C2 C5 169.1(5) . . . . ?
O2 N2 C2 C3 -69.5(7) . . . . ?
N2 C1 C8 C13 38.5(8) . . . . ?
N2 C1 C8 C9 -138.6(6) . . . . ?
C14 N4 N3 C11 -0.2(6) . . . . ?
C14 C12 C11 N3 0.3(6) . . . . ?
C14 C12 C11 C10 179.3(5) . . . . ?
C1 N1 C5 C6 -138.9(5) . . . . ?
C1 N1 C5 C7 103.6(5) . . . . ?
C1 N1 C5 C2 -16.8(6) . . . . ?
C1 N2 C2 C4 -133.9(5) . . . . ?
C1 N2 C2 C5 -13.4(6) . . . . ?
C1 N2 C2 C3 108.0(5) . . . . ?
C13 C12 C11 N3 -178.6(5) . . . . ?
C13 C12 C11 C10 0.4(8) . . . . ?
C12 C13 C8 C1 -178.3(5) . . . . ?
C12 C13 C8 C9 -1.4(8) . . . . ?
C12 C11 C10 C9 -1.0(8) . . . . ?
C26 C27 C28 O8 2.1(11) . . . . ?
C26 C27 C28 C29 -177.7(6) . . . . ?
C8 C13 C12 C14 -177.8(6) . . . . ?
C8 C13 C12 C11 0.8(8) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C10 C9 C8 C1 177.8(5) . . . . ?
C10 C9 C8 C13 0.8(8) . . . . ?
C22 C23 C24 F10 139.5(6) . . . . ?
C22 C23 C24 F12 -107.0(7) . . . . ?
C22 C23 C24 F11 14.5(9) . . . . ?
C22 C21 C20 F7 120.2(6) . . . . ?
C22 C21 C20 F9 -0.4(8) . . . . ?
C22 C21 C20 F8 -121.5(6) . . . . ?
C27 C26 C25 F13 106.9(7) . . . . ?
C27 C26 C25 F14 -132.7(7) . . . . ?
C27 C26 C25 F15 -10.4(9) . . . . ?
C27 C28 C29 F18 32.8(7) . . . . ?
C27 C28 C29 F17 153.7(6) . . . . ?
C27 C28 C29 F16 -86.7(6) . . . . ?
C27 C28 C29 F17' -151.4(8) . . . . ?
C27 C28 C29 F16' -51.2(10) . . . . ?
C27 C28 C29 F18' 111.0(8) . . . . ?
C6 C5 C2 N2 133.9(5) . . . . ?
C6 C5 C2 C4 -110.3(6) . . . . ?
C6 C5 C2 C3 19.1(7) . . . . ?
C17 C18 C19 F4 -11.6(8) . . . . ?
C17 C18 C19 F6 -132.0(7) . . . . ?
C17 C18 C19 F5 107.4(7) . . . . ?
C17 C16 C15 F3 -143.8(6) . . . . ?
C17 C16 C15 F1 -27.8(9) . . . . ?
C17 C16 C15 F2 92.9(8) . . . . ?
C5 N1 C1 N2 9.0(6) . . . . ?
C5 N1 C1 C8 -169.3(5) . . . . ?
C15 C16 C17 C18 -176.6(6) . . . . ?
C20 C21 C22 C23 179.6(6) . . . . ?
C24 C23 C22 C21 178.4(6) . . . . ?
C7 C5 C2 N2 -96.7(6) . . . . ?
C7 C5 C2 C4 19.1(7) . . . . ?
C7 C5 C2 C3 148.5(5) . . . . ?
C2 N2 C1 N1 3.4(6) . . . . ?
C2 N2 C1 C8 -178.2(5) . . . . ?
C19 C18 C17 C16 172.2(6) . . . . ?
C25 C26 C27 C28 -174.1(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_a170310b
_audit_block_doi                 10.5517/ccdc.csd.cc1p6478
_database_code_depnum_ccdc_archive 'CCDC 1555029'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 Dy2 F36 N8 O16'
_chemical_formula_sum            'C58 H40 Dy2 F36 N8 O16'
_chemical_formula_weight         2113.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9689(2)
_cell_length_b                   25.9221(5)
_cell_length_c                   12.3832(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8277(17)
_cell_angle_gamma                90
_cell_volume                     3730.65(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    129(1)
_cell_measurement_theta_max      73.5400
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14100
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.053
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  41.00   1.00    4.13    --   41.49 -38.00 -90.00   73
  2  ω     31.00  80.00   1.00    4.13    --   41.49 -99.00-150.00   49
  3  ω     26.00  68.00   1.00   16.54    --  107.08 -95.00 -60.00   42
  4  ω     50.00 108.00   1.00   16.54    --  107.08 -95.00   0.00   58
  5  ω     90.00 139.00   1.00   16.54    --  107.08 -77.00 120.00   49
  6  ω     88.00 147.00   1.00   16.54    --  107.08  30.00  60.00   59
  7  ω    111.00 177.00   1.00   16.54    --  107.08  45.00 150.00   66
  8  ω     47.00  73.00   1.00   16.54    --  107.08 -77.00 120.00   26
  9  ω     83.00 177.00   1.00   16.54    --  107.08  77.00-120.00   94
 10  ω     34.00  77.00   1.00   16.54    --  107.08 -95.00-180.00   43
 11  ω   -113.00  -1.00   1.00    4.13    --  -41.49 -19.00 120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570449000
_diffrn_orient_matrix_UB_12      0.0518115000
_diffrn_orient_matrix_UB_13      -0.0159340000
_diffrn_orient_matrix_UB_21      -0.1126924000
_diffrn_orient_matrix_UB_22      0.0180979000
_diffrn_orient_matrix_UB_23      -0.0795220000
_diffrn_orient_matrix_UB_31      -0.0402366000
_diffrn_orient_matrix_UB_32      0.0228578000
_diffrn_orient_matrix_UB_33      0.0991315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5333
_reflns_number_total             6656
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.937
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+10.4805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26 = C27-C28 = C22-C23 = C22-C21
 1.39 with sigma of 0.01
 C20'-C21 = C20-C21
 1.5 with sigma of 0.01
 F8'-C20' = F9'-C20' = F7'-C20'
 1.35 with sigma of 0.01
 C23-C24
 1.47 with sigma of 0.01
 C24'-C23 = C24-C23
 1.5 with sigma of 0.01
 F12'-C24' = F10'-C24' = F11'-C24'
 1.35 with sigma of 0.01
 C25-C26 = C25'-C26
 1.5 with sigma of 0.01
 F13'-C25' = F14'-C25' = F15'-C25'
 1.35 with sigma of 0.01
 C29-C28 = C29'-C28
 1.5 with sigma of 0.01
 F17'-C29' = F16'-C29' = F18'-C29'
 1.35 with sigma of 0.01
 C25-C26 = C29-C28 = C20-C21 = C19-C18 = C15-C16
 1.47 with sigma of 0.01
 F5-C19 = C19-F4 = C19-F6 = C15-F2 = C15-F1 = C15-F3 = C20-F8 = C20-F9 = F7-
 C20 = C24-F10 = C24-F12 = C24-F11 = C29-F16 = C29-F17 = C29-F18 = C25-F15 =
 F14-C25 = F13-C25
 1.35 with sigma of 0.01
 F4-F6 \\sim F6-F5
 with sigma of 0.001
 F5-F4 \\sim F4-F6
 with sigma of 0.001
 F7-F8 \\sim F8-F9
 with sigma of 0.001
 F9-F7 \\sim F7-F8
 with sigma of 0.001
 F9'-F7' \\sim F7'-F8'
 with sigma of 0.001
 F8'-F9' \\sim F9'-F7'
 with sigma of 0.001
 F10-F11 \\sim F11-F12
 with sigma of 0.001
 F12-F10 \\sim F10-F11
 with sigma of 0.001
 F12'-F10' \\sim F10'-F11'
 with sigma of 0.001
 F11'-F12' \\sim F12'-F10'
 with sigma of 0.001
 F15-F13 \\sim F13-F14
 with sigma of 0.001
 F14-F15 \\sim F15-F13
 with sigma of 0.001
 F13'-F14' \\sim F14'-F15'
 with sigma of 0.001
 F15'-F13' \\sim F13'-F14'
 with sigma of 0.001
 F14'-C26 \\sim C26-F13'
 with sigma of 0.001
 F13'-C26 \\sim C26-F15'
 with sigma of 0.001
 F15'-C26 \\sim C26-F14'
 with sigma of 0.001
 F16-F17 \\sim F17-F18
 with sigma of 0.001
 F18-F16 \\sim F16-F17
 with sigma of 0.001
 F18'-F16' \\sim F16'-F17'
 with sigma of 0.001
 F17'-F18' \\sim F18'-F16'
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C29) \\sim Ueq, Uanis(C29') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F6) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9') \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F14') \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(F8') \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F9') = Uanis(F9)
Uanis(F7) = Uanis(F7')
Uanis(C20') = Uanis(C20)
Uanis(F8) = Uanis(F8')
Uanis(C24) = Uanis(C24')
Uanis(F18) = Uanis(F18')
Uanis(F17') = Uanis(F17)
Uanis(F16') = Uanis(F16)
Uanis(C29') = Uanis(C29)
Uanis(C25') = Uanis(C25)
Uanis(C29) = Uanis(C29')
4. Others
 Sof(F10')=Sof(F11')=Sof(F12')=Sof(C24')=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C24)=FVAR(1)
 Sof(F16')=Sof(F17')=Sof(F18')=Sof(C29')=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(C29)=FVAR(2)
 Sof(F13')=Sof(F14')=Sof(F15')=Sof(C25')=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(C25)=FVAR(3)
 Sof(F7')=Sof(F8')=Sof(F9')=Sof(C20')=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C20)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C11(H11), C13(H13), C14(H14), C17(H17), C22(H22), C27(H27)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67823(3) 0.37429(2) 0.30694(3) 0.03403(14) Uani 1 1 d . . . . .
F1 F 0.4434(4) 0.4083(3) -0.0736(4) 0.089(2) Uani 1 1 d D . . . .
F2 F 0.3219(6) 0.4612(3) -0.0343(5) 0.113(3) Uani 1 1 d D . . . .
F3 F 0.3144(5) 0.3820(3) 0.0023(5) 0.106(3) Uani 1 1 d D . . . .
F4 F 0.4004(5) 0.5379(3) 0.3483(6) 0.133(3) Uani 1 1 d D U . . .
F5 F 0.5277(7) 0.5737(3) 0.2892(7) 0.152(3) Uani 1 1 d D U . . .
F6 F 0.5681(5) 0.5371(3) 0.4415(5) 0.103(2) Uani 1 1 d D U . . .
O1 O 0.7722(4) 0.41357(19) 0.1890(4) 0.0393(10) Uani 1 1 d . . . . .
O2 O 1.1096(4) 0.4606(2) 0.0972(4) 0.0519(13) Uani 1 1 d . . . . .
O3 O 0.5416(4) 0.3940(2) 0.1422(4) 0.0466(12) Uani 1 1 d . . . . .
O4 O 0.6115(4) 0.4573(2) 0.3338(4) 0.0415(11) Uani 1 1 d . . . . .
O5 O 0.4936(4) 0.3645(2) 0.3427(4) 0.0552(14) Uani 1 1 d . . . . .
O6 O 0.6975(4) 0.3342(2) 0.4772(4) 0.0450(11) Uani 1 1 d . . . . .
O7 O 0.6234(5) 0.2938(2) 0.2358(4) 0.0596(15) Uani 1 1 d . . . . .
O8 O 0.8459(4) 0.32346(18) 0.3269(4) 0.0445(11) Uani 1 1 d . . . . .
N1 N 0.8579(4) 0.4144(2) 0.1414(4) 0.0331(11) Uani 1 1 d . . . . .
N2 N 1.0171(5) 0.4365(2) 0.0964(4) 0.0384(12) Uani 1 1 d . . . . .
N3 N 1.1951(4) 0.5421(2) 0.4817(4) 0.0339(11) Uani 1 1 d . . . . .
H3 H 1.2628 0.5297 0.4869 0.041 Uiso 1 1 calc R . . . .
N4 N 1.1704(4) 0.5790(2) 0.5489(4) 0.0337(11) Uani 1 1 d . . . . .
C1 C 0.8473(6) 0.3879(3) 0.0310(5) 0.0381(14) Uani 1 1 d . . . . .
C2 C 0.8031(7) 0.3330(3) 0.0359(6) 0.0498(17) Uani 1 1 d . . . . .
H2A H 0.8547 0.3143 0.0939 0.075 Uiso 1 1 calc GR . . . .
H2B H 0.7986 0.3162 -0.0341 0.075 Uiso 1 1 calc GR . . . .
H2C H 0.7280 0.3340 0.0509 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.7632(6) 0.4202(3) -0.0536(6) 0.0479(17) Uani 1 1 d . . . . .
H3A H 0.6904 0.4214 -0.0339 0.072 Uiso 1 1 calc GR . . . .
H3B H 0.7532 0.4051 -0.1261 0.072 Uiso 1 1 calc GR . . . .
H3C H 0.7928 0.4546 -0.0544 0.072 Uiso 1 1 calc GR . . . .
C4 C 0.9748(6) 0.3918(3) 0.0212(5) 0.0374(14) Uani 1 1 d . . . . .
C5 C 0.9888(7) 0.4046(3) -0.0950(6) 0.0481(17) Uani 1 1 d . . . . .
H5A H 0.9373 0.4321 -0.1259 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.9713 0.3747 -0.1416 0.072 Uiso 1 1 calc GR . . . .
H5C H 1.0667 0.4152 -0.0906 0.072 Uiso 1 1 calc GR . . . .
C6 C 1.0498(7) 0.3461(3) 0.0711(7) 0.0525(18) Uani 1 1 d . . . . .
H6A H 1.1272 0.3519 0.0650 0.079 Uiso 1 1 calc GR . . . .
H6B H 1.0204 0.3152 0.0317 0.079 Uiso 1 1 calc GR . . . .
H6C H 1.0489 0.3425 0.1480 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.9489(5) 0.4450(2) 0.1688(5) 0.0336(13) Uani 1 1 d . . . . .
C8 C 0.9718(5) 0.4832(2) 0.2589(5) 0.0344(13) Uani 1 1 d . . . . .
C9 C 1.0842(5) 0.4901(3) 0.3210(5) 0.0357(13) Uani 1 1 d . . . . .
H9 H 1.1453 0.4711 0.3074 0.043 Uiso 1 1 calc R . . . .
C10 C 1.0995(5) 0.5269(2) 0.4044(5) 0.0318(12) Uani 1 1 d . . . . .
C11 C 1.0594(5) 0.5891(3) 0.5144(5) 0.0341(13) Uani 1 1 d . . . . .
H11 H 1.0204 0.6139 0.5455 0.041 Uiso 1 1 calc R . . . .
C12 C 1.0086(5) 0.5574(2) 0.4238(5) 0.0319(12) Uani 1 1 d . . . . .
C13 C 0.8958(5) 0.5498(2) 0.3583(5) 0.0343(13) Uani 1 1 d . . . . .
H13 H 0.8347 0.5694 0.3699 0.041 Uiso 1 1 calc R . . . .
C14 C 0.8786(5) 0.5126(3) 0.2770(5) 0.0345(13) Uani 1 1 d . . . . .
H14 H 0.8050 0.5067 0.2333 0.041 Uiso 1 1 calc R . . . .
C15 C 0.3873(5) 0.4209(3) 0.0037(5) 0.064(2) Uani 1 1 d D . . . .
C16 C 0.4675(5) 0.4281(3) 0.1167(5) 0.0460(18) Uani 1 1 d D . . . .
C17 C 0.4519(6) 0.4702(4) 0.1799(6) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.3883 0.4912 0.1531 0.069 Uiso 1 1 calc R . . . .
C18 C 0.5260(6) 0.4833(3) 0.2816(6) 0.0454(16) Uani 1 1 d D . . . .
C19 C 0.5050(6) 0.5313(3) 0.3371(5) 0.060(2) Uani 1 1 d D . . . .
C21 C 0.4542(6) 0.3494(3) 0.4209(6) 0.0555(19) Uani 1 1 d D . . . .
C22 C 0.5163(6) 0.3308(5) 0.5225(7) 0.081(3) Uani 1 1 d D . . . .
H22 H 0.4784 0.3222 0.5774 0.097 Uiso 1 1 calc R . . . .
C23 C 0.6351(6) 0.3250(4) 0.5426(7) 0.072(3) Uani 1 1 d D . . . .
C26 C 0.6670(8) 0.2484(4) 0.2583(8) 0.090(3) Uani 1 1 d D U . . .
C27 C 0.7822(9) 0.2380(4) 0.3049(10) 0.090(3) Uani 1 1 d D U . . .
H27 H 0.8055 0.2038 0.3163 0.108 Uiso 1 1 calc R . . . .
C28 C 0.8644(7) 0.2770(3) 0.3354(8) 0.068(3) Uani 1 1 d D . . . .
F7 F 0.2897(9) 0.4010(5) 0.3757(10) 0.122(5) Uani 0.525(8) 1 d D . P A 1
F8 F 0.2733(11) 0.3206(5) 0.3280(9) 0.096(3) Uani 0.525(8) 1 d D U P A 1
F9 F 0.2921(13) 0.3423(5) 0.5002(9) 0.094(3) Uani 0.525(8) 1 d D U P A 1
F10 F 0.6314(12) 0.2661(6) 0.6920(12) 0.139(7) Uani 0.522(12) 1 d D . P B 1
F11 F 0.7701(11) 0.2516(4) 0.6240(14) 0.116(6) Uani 0.522(12) 1 d D . P B 1
F12 F 0.7621(11) 0.3199(5) 0.7081(9) 0.087(5) Uani 0.522(12) 1 d D . P B 1
F13 F 0.4973(8) 0.2136(4) 0.3041(8) 0.077(4) Uani 0.519(11) 1 d D . P C 1
F14 F 0.4762(11) 0.2228(5) 0.1319(8) 0.099(4) Uani 0.519(11) 1 d D U P C 1
F15 F 0.5863(14) 0.1653(4) 0.2172(11) 0.136(8) Uani 0.519(11) 1 d D . P C 1
F16 F 0.9732(13) 0.2375(5) 0.4827(10) 0.099(3) Uani 0.392(7) 1 d D . P D 1
F17 F 0.9740(16) 0.2061(5) 0.3144(14) 0.137(5) Uani 0.392(7) 1 d D . P D 1
F18 F 1.0470(14) 0.2844(6) 0.3646(14) 0.100(4) Uani 0.392(7) 1 d D . P D 1
C20 C 0.3279(7) 0.3537(5) 0.4073(10) 0.089(4) Uani 0.525(8) 1 d D . P A 1
C24 C 0.6961(11) 0.2893(4) 0.6314(9) 0.075(5) Uani 0.522(12) 1 d D . P B 1
C25 C 0.5609(9) 0.2154(4) 0.2261(10) 0.081(5) Uani 0.519(11) 1 d D . P C 1
C29 C 0.9717(10) 0.2480(5) 0.3765(11) 0.068(3) Uani 0.392(7) 1 d D U P D 1
F7' F 0.2669(11) 0.3644(6) 0.3042(10) 0.122(5) Uani 0.475(8) 1 d D . P A 2
F8' F 0.2895(12) 0.2944(4) 0.3985(11) 0.096(3) Uani 0.475(8) 1 d D U P A 2
F9' F 0.2808(15) 0.3667(5) 0.4798(10) 0.094(3) Uani 0.475(8) 1 d D U P A 2
F10' F 0.6396(8) 0.3267(4) 0.7432(7) 0.077(4) Uani 0.478(12) 1 d D . P B 2
F11' F 0.7319(10) 0.2707(4) 0.6718(11) 0.072(4) Uani 0.478(12) 1 d D . P B 2
F12' F 0.7936(7) 0.3484(4) 0.6957(8) 0.060(3) Uani 0.478(12) 1 d D . P B 2
F13' F 0.5005(8) 0.1983(6) 0.2141(12) 0.126(8) Uani 0.481(11) 1 d D . P C 2
F14' F 0.6228(12) 0.1881(5) 0.1146(9) 0.131(7) Uani 0.481(11) 1 d D U P C 2
F15' F 0.6597(11) 0.1593(4) 0.2816(13) 0.126(8) Uani 0.481(11) 1 d D . P C 2
F16' F 1.0207(9) 0.2181(3) 0.4181(8) 0.099(3) Uani 0.608(7) 1 d D . P D 2
F17' F 1.0394(11) 0.2622(4) 0.2787(9) 0.137(5) Uani 0.608(7) 1 d D . P D 2
F18' F 1.0613(9) 0.2979(4) 0.4370(9) 0.100(4) Uani 0.608(7) 1 d D . P D 2
C20' C 0.3257(9) 0.3443(5) 0.4011(11) 0.089(4) Uani 0.475(8) 1 d D . P A 2
C24' C 0.6970(10) 0.3199(4) 0.6635(8) 0.075(5) Uani 0.478(12) 1 d D . P B 2
C25' C 0.6119(10) 0.1983(4) 0.2172(9) 0.081(5) Uani 0.481(11) 1 d D . P C 2
C29' C 0.9925(8) 0.2644(4) 0.3679(8) 0.068(3) Uani 0.608(7) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.284(4) . ?
Dy1 O3 2.346(5) . ?
Dy1 O4 2.346(5) . ?
Dy1 O5 2.368(5) . ?
Dy1 O6 2.312(5) . ?
Dy1 O7 2.299(6) . ?
Dy1 O8 2.364(5) . ?
Dy1 N4 2.528(5) 3_766 ?
F1 C15 1.336(7) . ?
F2 C15 1.323(8) . ?
F3 C15 1.331(8) . ?
F4 C19 1.303(7) . ?
F5 C19 1.309(8) . ?
F6 C19 1.340(7) . ?
O1 N1 1.300(7) . ?
O2 N2 1.270(7) . ?
O3 C16 1.239(9) . ?
O4 C18 1.266(8) . ?
O5 C21 1.237(9) . ?
O6 C23 1.249(9) . ?
O7 C26 1.290(12) . ?
O8 C28 1.224(9) . ?
N1 C1 1.509(8) . ?
N1 C7 1.324(8) . ?
N2 C4 1.498(8) . ?
N2 C7 1.367(8) . ?
N3 H3 0.8600 . ?
N3 N4 1.346(7) . ?
N3 C10 1.363(8) . ?
N4 Dy1 2.528(5) 3_766 ?
N4 C11 1.320(8) . ?
C1 C2 1.523(10) . ?
C1 C3 1.521(10) . ?
C1 C4 1.563(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.525(9) . ?
C4 C6 1.524(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.468(9) . ?
C8 C9 1.392(9) . ?
C8 C14 1.412(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(9) . ?
C10 C12 1.411(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(9) . ?
C12 C13 1.413(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.507(7) . ?
C16 C17 1.382(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(11) . ?
C18 C19 1.473(8) . ?
C21 C22 1.386(8) . ?
C21 C20 1.485(7) . ?
C21 C20' 1.504(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(8) . ?
C23 C24 1.488(7) . ?
C23 C24' 1.510(9) . ?
C26 C27 1.388(9) . ?
C26 C25 1.504(7) . ?
C26 C25' 1.490(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(9) . ?
C28 C29 1.471(7) . ?
C28 C29' 1.525(9) . ?
F7 C20 1.335(10) . ?
F8 C20 1.349(10) . ?
F9 C20 1.353(9) . ?
F10 C24 1.342(10) . ?
F11 C24 1.338(9) . ?
F12 C24 1.340(10) . ?
F13 C25 1.366(10) . ?
F14 C25 1.364(9) . ?
F15 C25 1.345(9) . ?
F16 C29 1.338(10) . ?
F17 C29 1.335(10) . ?
F18 C29 1.339(10) . ?
F7' C20' 1.344(10) . ?
F8' C20' 1.362(10) . ?
F9' C20' 1.351(10) . ?
F10' C24' 1.343(9) . ?
F11' C24' 1.338(10) . ?
F12' C24' 1.348(10) . ?
F13' C25' 1.324(10) . ?
F14' C25' 1.333(10) . ?
F15' C25' 1.330(10) . ?
F16' C29' 1.358(9) . ?
F17' C29' 1.355(9) . ?
F18' C29' 1.352(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 72.23(16) . . ?
O1 Dy1 O4 85.30(17) . . ?
O1 Dy1 O5 142.28(18) . . ?
O1 Dy1 O6 145.69(16) . . ?
O1 Dy1 O7 107.38(18) . . ?
O1 Dy1 O8 77.28(17) . . ?
O1 Dy1 N4 81.86(16) . 3_766 ?
O3 Dy1 O4 74.55(18) . . ?
O3 Dy1 O5 72.43(17) . . ?
O3 Dy1 O8 127.60(17) . . ?
O3 Dy1 N4 137.99(18) . 3_766 ?
O4 Dy1 O5 72.99(19) . . ?
O4 Dy1 O8 143.68(16) . . ?
O4 Dy1 N4 70.82(16) . 3_766 ?
O5 Dy1 N4 117.55(17) . 3_766 ?
O6 Dy1 O3 141.97(16) . . ?
O6 Dy1 O4 104.23(17) . . ?
O6 Dy1 O5 71.07(17) . . ?
O6 Dy1 O8 75.95(17) . . ?
O6 Dy1 N4 70.90(17) . 3_766 ?
O7 Dy1 O3 77.8(2) . . ?
O7 Dy1 O4 144.2(2) . . ?
O7 Dy1 O5 77.3(2) . . ?
O7 Dy1 O6 84.20(19) . . ?
O7 Dy1 O8 72.0(2) . . ?
O7 Dy1 N4 142.8(2) . 3_766 ?
O8 Dy1 O5 136.66(19) . . ?
O8 Dy1 N4 75.28(17) . 3_766 ?
N1 O1 Dy1 149.3(4) . . ?
C16 O3 Dy1 133.2(4) . . ?
C18 O4 Dy1 132.6(4) . . ?
C21 O5 Dy1 136.7(5) . . ?
C23 O6 Dy1 137.1(5) . . ?
C26 O7 Dy1 133.0(6) . . ?
C28 O8 Dy1 133.5(5) . . ?
O1 N1 C1 119.9(5) . . ?
O1 N1 C7 125.7(5) . . ?
C7 N1 C1 113.1(5) . . ?
O2 N2 C4 123.5(5) . . ?
O2 N2 C7 124.8(6) . . ?
C7 N2 C4 111.5(5) . . ?
N4 N3 H3 124.2 . . ?
N4 N3 C10 111.5(5) . . ?
C10 N3 H3 124.2 . . ?
N3 N4 Dy1 123.4(4) . 3_766 ?
C11 N4 Dy1 128.9(4) . 3_766 ?
C11 N4 N3 107.1(5) . . ?
N1 C1 C2 110.2(5) . . ?
N1 C1 C3 105.7(5) . . ?
N1 C1 C4 99.7(5) . . ?
C2 C1 C4 114.8(6) . . ?
C3 C1 C2 111.3(6) . . ?
C3 C1 C4 114.1(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C1 101.1(5) . . ?
N2 C4 C5 108.7(6) . . ?
N2 C4 C6 105.6(6) . . ?
C5 C4 C1 114.7(6) . . ?
C6 C4 C1 114.2(6) . . ?
C6 C4 C5 111.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 N2 108.6(5) . . ?
N1 C7 C8 126.3(6) . . ?
N2 C7 C8 125.1(5) . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 C14 122.6(6) . . ?
C14 C8 C7 118.2(5) . . ?
C8 C9 H9 122.0 . . ?
C10 C9 C8 116.0(6) . . ?
C10 C9 H9 122.0 . . ?
N3 C10 C9 131.4(6) . . ?
N3 C10 C12 105.7(5) . . ?
C9 C10 C12 122.9(5) . . ?
N4 C11 H11 124.7 . . ?
N4 C11 C12 110.6(6) . . ?
C12 C11 H11 124.7 . . ?
C10 C12 C13 119.6(6) . . ?
C11 C12 C10 105.0(5) . . ?
C11 C12 C13 135.4(6) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.8 . . ?
C8 C14 H14 119.7 . . ?
C13 C14 C8 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
F1 C15 C16 112.2(5) . . ?
F2 C15 F1 107.1(6) . . ?
F2 C15 F3 105.3(7) . . ?
F2 C15 C16 115.1(7) . . ?
F3 C15 F1 104.2(7) . . ?
F3 C15 C16 112.1(6) . . ?
O3 C16 C15 114.0(7) . . ?
O3 C16 C17 127.3(6) . . ?
C17 C16 C15 118.8(6) . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124.0(6) . . ?
C18 C17 H17 118.0 . . ?
O4 C18 C17 126.3(7) . . ?
O4 C18 C19 114.8(6) . . ?
C17 C18 C19 118.9(6) . . ?
F4 C19 F5 104.4(5) . . ?
F4 C19 F6 102.6(5) . . ?
F4 C19 C18 115.8(7) . . ?
F5 C19 F6 102.3(6) . . ?
F5 C19 C18 114.9(7) . . ?
F6 C19 C18 115.1(6) . . ?
O5 C21 C22 126.8(6) . . ?
O5 C21 C20 117.1(7) . . ?
O5 C21 C20' 117.9(7) . . ?
C22 C21 C20 116.1(8) . . ?
C22 C21 C20' 114.9(8) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
O6 C23 C22 127.4(7) . . ?
O6 C23 C24 109.6(8) . . ?
O6 C23 C24' 115.6(7) . . ?
C22 C23 C24 119.9(9) . . ?
C22 C23 C24' 115.2(8) . . ?
O7 C26 C27 125.2(9) . . ?
O7 C26 C25 100.9(8) . . ?
O7 C26 C25' 126.7(8) . . ?
C27 C26 C25 133.7(10) . . ?
C27 C26 C25' 106.7(8) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(9) . . ?
C28 C27 H27 118.8 . . ?
O8 C28 C27 126.0(8) . . ?
O8 C28 C29 131.1(9) . . ?
O8 C28 C29' 112.5(7) . . ?
C27 C28 C29 102.9(8) . . ?
C27 C28 C29' 121.0(8) . . ?
F7 C20 C21 111.8(9) . . ?
F7 C20 F8 107.4(7) . . ?
F7 C20 F9 107.2(7) . . ?
F8 C20 C21 109.7(10) . . ?
F8 C20 F9 106.3(7) . . ?
F9 C20 C21 114.1(11) . . ?
F10 C24 C23 116.4(12) . . ?
F11 C24 C23 128.3(12) . . ?
F11 C24 F10 101.1(8) . . ?
F11 C24 F12 101.2(8) . . ?
F12 C24 C23 104.9(10) . . ?
F12 C24 F10 101.0(8) . . ?
F13 C25 C26 114.2(9) . . ?
F14 C25 C26 123.6(11) . . ?
F14 C25 F13 100.6(8) . . ?
F15 C25 C26 112.2(11) . . ?
F15 C25 F13 101.6(8) . . ?
F15 C25 F14 101.6(8) . . ?
F16 C29 C28 104.4(10) . . ?
F16 C29 F18 113.6(8) . . ?
F17 C29 C28 110.7(13) . . ?
F17 C29 F16 113.8(7) . . ?
F17 C29 F18 113.8(7) . . ?
F18 C29 C28 99.0(11) . . ?
F7' C20' C21 114.0(10) . . ?
F7' C20' F8' 104.6(8) . . ?
F7' C20' F9' 105.2(8) . . ?
F8' C20' C21 113.3(11) . . ?
F9' C20' C21 114.4(12) . . ?
F9' C20' F8' 104.2(8) . . ?
F10' C24' C23 120.1(10) . . ?
F10' C24' F12' 105.4(7) . . ?
F11' C24' C23 103.3(10) . . ?
F11' C24' F10' 105.9(8) . . ?
F11' C24' F12' 105.6(8) . . ?
F12' C24' C23 115.3(9) . . ?
F13' C25' C26 111.8(8) . . ?
F13' C25' F14' 107.4(9) . . ?
F13' C25' F15' 107.7(9) . . ?
F14' C25' C26 111.2(8) . . ?
F15' C25' C26 111.4(8) . . ?
F15' C25' F14' 107.1(9) . . ?
F16' C29' C28 115.8(9) . . ?
F17' C29' C28 112.4(10) . . ?
F17' C29' F16' 103.3(7) . . ?
F18' C29' C28 116.8(9) . . ?
F18' C29' F16' 103.4(7) . . ?
F18' C29' F17' 103.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N1 C1 89.9(8) . . . . ?
Dy1 O1 N1 C7 -104.2(8) . . . . ?
Dy1 O3 C16 C15 -171.8(4) . . . . ?
Dy1 O3 C16 C17 7.9(12) . . . . ?
Dy1 O4 C18 C17 -8.5(11) . . . . ?
Dy1 O4 C18 C19 170.8(4) . . . . ?
Dy1 O5 C21 C22 -1.2(16) . . . . ?
Dy1 O5 C21 C20 175.8(7) . . . . ?
Dy1 O5 C21 C20' -173.2(7) . . . . ?
Dy1 O6 C23 C22 10.9(18) . . . . ?
Dy1 O6 C23 C24 170.5(6) . . . . ?
Dy1 O6 C23 C24' -152.8(6) . . . . ?
Dy1 O7 C26 C27 -25.2(16) . . . . ?
Dy1 O7 C26 C25 152.0(6) . . . . ?
Dy1 O7 C26 C25' 169.6(7) . . . . ?
Dy1 O8 C28 C27 19.2(15) . . . . ?
Dy1 O8 C28 C29 -161.5(8) . . . . ?
Dy1 O8 C28 C29' -169.4(5) . . . . ?
Dy1 N4 C11 C12 173.1(4) 3_766 . . . ?
F1 C15 C16 O3 -45.0(9) . . . . ?
F1 C15 C16 C17 135.2(8) . . . . ?
F2 C15 C16 O3 -167.8(7) . . . . ?
F2 C15 C16 C17 12.4(10) . . . . ?
F3 C15 C16 O3 71.8(8) . . . . ?
F3 C15 C16 C17 -107.9(9) . . . . ?
O1 N1 C1 C2 -49.8(8) . . . . ?
O1 N1 C1 C3 70.6(7) . . . . ?
O1 N1 C1 C4 -170.8(5) . . . . ?
O1 N1 C7 N2 -176.9(5) . . . . ?
O1 N1 C7 C8 1.1(10) . . . . ?
O2 N2 C4 C1 -165.0(6) . . . . ?
O2 N2 C4 C5 -43.9(9) . . . . ?
O2 N2 C4 C6 75.8(8) . . . . ?
O2 N2 C7 N1 177.8(6) . . . . ?
O2 N2 C7 C8 -0.2(10) . . . . ?
O3 C16 C17 C18 5.6(14) . . . . ?
O4 C18 C19 F4 -128.9(7) . . . . ?
O4 C18 C19 F5 109.3(7) . . . . ?
O4 C18 C19 F6 -9.2(9) . . . . ?
O5 C21 C22 C23 -3.5(18) . . . . ?
O5 C21 C20 F7 -50.9(12) . . . . ?
O5 C21 C20 F8 68.1(11) . . . . ?
O5 C21 C20 F9 -172.7(8) . . . . ?
O5 C21 C20' F7' -9.7(13) . . . . ?
O5 C21 C20' F8' 109.8(11) . . . . ?
O5 C21 C20' F9' -130.9(10) . . . . ?
O6 C23 C24 F10 -164.6(9) . . . . ?
O6 C23 C24 F11 -32.9(16) . . . . ?
O6 C23 C24 F12 84.8(11) . . . . ?
O6 C23 C24' F10' 158.4(9) . . . . ?
O6 C23 C24' F11' -84.0(11) . . . . ?
O6 C23 C24' F12' 30.6(13) . . . . ?
O7 C26 C27 C28 1.5(18) . . . . ?
O7 C26 C25 F13 -79.7(11) . . . . ?
O7 C26 C25 F14 43.0(12) . . . . ?
O7 C26 C25 F15 165.3(8) . . . . ?
O7 C26 C25' F13' -38.8(13) . . . . ?
O7 C26 C25' F14' 81.2(12) . . . . ?
O7 C26 C25' F15' -159.4(11) . . . . ?
O8 C28 C29 F16 96.3(13) . . . . ?
O8 C28 C29 F17 -140.8(11) . . . . ?
O8 C28 C29 F18 -21.0(14) . . . . ?
O8 C28 C29' F16' 156.6(8) . . . . ?
O8 C28 C29' F17' -85.1(10) . . . . ?
O8 C28 C29' F18' 34.4(12) . . . . ?
N1 C1 C4 N2 -22.7(6) . . . . ?
N1 C1 C4 C5 -139.4(6) . . . . ?
N1 C1 C4 C6 90.3(6) . . . . ?
N1 C7 C8 C9 142.2(6) . . . . ?
N1 C7 C8 C14 -39.5(9) . . . . ?
N2 C7 C8 C9 -40.0(9) . . . . ?
N2 C7 C8 C14 138.2(6) . . . . ?
N3 N4 C11 C12 1.6(7) . . . . ?
N3 C10 C12 C11 -0.1(6) . . . . ?
N3 C10 C12 C13 -178.3(5) . . . . ?
N4 N3 C10 C9 -178.7(6) . . . . ?
N4 N3 C10 C12 1.1(7) . . . . ?
N4 C11 C12 C10 -0.9(7) . . . . ?
N4 C11 C12 C13 176.8(7) . . . . ?
C1 N1 C7 N2 -10.2(7) . . . . ?
C1 N1 C7 C8 167.9(6) . . . . ?
C2 C1 C4 N2 -140.4(6) . . . . ?
C2 C1 C4 C5 102.9(7) . . . . ?
C2 C1 C4 C6 -27.4(8) . . . . ?
C3 C1 C4 N2 89.5(6) . . . . ?
C3 C1 C4 C5 -27.2(9) . . . . ?
C3 C1 C4 C6 -157.5(6) . . . . ?
C4 N2 C7 N1 -7.0(7) . . . . ?
C4 N2 C7 C8 174.9(6) . . . . ?
C7 N1 C1 C2 142.6(6) . . . . ?
C7 N1 C1 C3 -97.0(6) . . . . ?
C7 N1 C1 C4 21.6(7) . . . . ?
C7 N2 C4 C1 19.8(7) . . . . ?
C7 N2 C4 C5 140.9(6) . . . . ?
C7 N2 C4 C6 -99.5(6) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C7 C8 C14 C13 -178.3(6) . . . . ?
C8 C9 C10 N3 177.6(6) . . . . ?
C8 C9 C10 C12 -2.2(9) . . . . ?
C9 C8 C14 C13 -0.1(9) . . . . ?
C9 C10 C12 C11 179.7(6) . . . . ?
C9 C10 C12 C13 1.6(9) . . . . ?
C10 N3 N4 Dy1 -173.8(4) . . . 3_766 ?
C10 N3 N4 C11 -1.7(7) . . . . ?
C10 C12 C13 C14 -0.1(9) . . . . ?
C11 C12 C13 C14 -177.5(7) . . . . ?
C12 C13 C14 C8 -0.6(9) . . . . ?
C14 C8 C9 C10 1.5(9) . . . . ?
C15 C16 C17 C18 -174.7(7) . . . . ?
C16 C17 C18 O4 -5.2(13) . . . . ?
C16 C17 C18 C19 175.5(7) . . . . ?
C17 C18 C19 F4 50.5(9) . . . . ?
C17 C18 C19 F5 -71.4(9) . . . . ?
C17 C18 C19 F6 170.1(7) . . . . ?
C21 C22 C23 O6 -1(2) . . . . ?
C21 C22 C23 C24 -158.7(11) . . . . ?
C21 C22 C23 C24' 162.7(10) . . . . ?
C22 C21 C20 F7 126.4(11) . . . . ?
C22 C21 C20 F8 -114.6(11) . . . . ?
C22 C21 C20 F9 4.6(14) . . . . ?
C22 C21 C20' F7' 177.4(10) . . . . ?
C22 C21 C20' F8' -63.1(13) . . . . ?
C22 C21 C20' F9' 56.2(13) . . . . ?
C22 C23 C24 F10 -3.2(16) . . . . ?
C22 C23 C24 F11 128.4(13) . . . . ?
C22 C23 C24 F12 -113.9(12) . . . . ?
C22 C23 C24' F10' -7.2(15) . . . . ?
C22 C23 C24' F11' 110.3(11) . . . . ?
C22 C23 C24' F12' -135.0(10) . . . . ?
C26 C27 C28 O8 1.2(18) . . . . ?
C26 C27 C28 C29 -178.3(11) . . . . ?
C26 C27 C28 C29' -169.5(10) . . . . ?
C27 C26 C25 F13 97.1(14) . . . . ?
C27 C26 C25 F14 -140.1(13) . . . . ?
C27 C26 C25 F15 -17.8(17) . . . . ?
C27 C26 C25' F13' 153.8(10) . . . . ?
C27 C26 C25' F14' -86.1(10) . . . . ?
C27 C26 C25' F15' 33.3(11) . . . . ?
C27 C28 C29 F16 -84.3(10) . . . . ?
C27 C28 C29 F17 38.6(11) . . . . ?
C27 C28 C29 F18 158.4(9) . . . . ?
C27 C28 C29' F16' -31.5(13) . . . . ?
C27 C28 C29' F17' 86.8(12) . . . . ?
C27 C28 C29' F18' -153.7(10) . . . . ?
C20 C21 C22 C23 179.5(11) . . . . ?
C25 C26 C27 C28 -174.7(11) . . . . ?
C20' C21 C22 C23 168.7(11) . . . . ?
C25' C26 C27 C28 169.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_a160407a
_audit_block_doi                 10.5517/ccdc.csd.cc1p5yf7
_database_code_depnum_ccdc_archive 'CCDC 1554849'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 F36 Gd2 N8 O16'
_chemical_formula_sum            'C58 H40 F36 Gd2 N8 O16'
_chemical_formula_weight         2103.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0292(4)
_cell_length_b                   24.1953(12)
_cell_length_c                   12.9431(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.293(4)
_cell_angle_gamma                90
_cell_volume                     3706.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    110.5(2)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18959
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.5(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  69.00   1.00    3.94    --   11.08  19.00 -90.00   70
  2  ω     60.00  86.00   1.00    3.94    --   11.08 178.00-180.00   26
  3  ω    -52.00  10.00   1.00    3.94    --   11.08 -38.00 120.00   62
  4  ω     46.00  72.00   1.00    3.94    --   11.08-178.00 -90.00   26
  5  ω     53.00  97.00   1.00    3.94    --   11.08-178.00  90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355904000
_diffrn_orient_matrix_UB_12      -0.0135096000
_diffrn_orient_matrix_UB_13      -0.0420409000
_diffrn_orient_matrix_UB_21      0.0164795000
_diffrn_orient_matrix_UB_22      0.0191905000
_diffrn_orient_matrix_UB_23      -0.0358630000
_diffrn_orient_matrix_UB_31      0.0453125000
_diffrn_orient_matrix_UB_32      -0.0175791000
_diffrn_orient_matrix_UB_33      -0.0068443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5454
_reflns_number_total             6501
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+18.5913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-C20 = F9-C20 = F7-C20
 1.35 with sigma of 0.01
 F8'-C20 = F9'-C20 = F7'-C20
 1.35 with sigma of 0.001
 F9-F7 \\sim F7-F8
 with sigma of 0.001
 F7-F8 \\sim F8-F9
 with sigma of 0.001
 F9'-F8' \\sim F8'-F7'
 with sigma of 0.001
 F8'-F7' \\sim F7'-F9'
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F9') \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F15)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F8') = Uanis(F8)
Uanis(F9') = Uanis(F9)
Uanis(F7') = Uanis(F7)
4. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C12(H12), C13(H13), C14(H14), C17(H17), C22(H22), C27(H27)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18558(2) 0.37631(2) 0.31937(2) 0.01759(10) Uani 1 1 d . . . . .
F1 F 0.5948(4) 0.3097(3) 0.2917(4) 0.0818(16) Uani 1 1 d . U . . .
F2 F 0.5806(3) 0.32852(18) 0.4434(3) 0.0529(11) Uani 1 1 d . U . . .
F3 F 0.5855(4) 0.2453(2) 0.3999(5) 0.0901(17) Uani 1 1 d . U . . .
F4 F 0.2528(4) 0.14553(16) 0.2690(4) 0.0626(13) Uani 1 1 d . . . . .
F5 F 0.1283(4) 0.18590(16) 0.1570(3) 0.0518(11) Uani 1 1 d . . . . .
F6 F 0.1065(5) 0.1818(2) 0.3144(4) 0.0809(17) Uani 1 1 d . . . . .
F10 F -0.1777(3) 0.38266(18) 0.4483(4) 0.0591(13) Uani 1 1 d . . . . .
F11 F -0.1487(4) 0.3224(3) 0.5696(4) 0.0779(17) Uani 1 1 d . . . . .
F12 F -0.1752(3) 0.29705(19) 0.4120(4) 0.0591(12) Uani 1 1 d . . . . .
F13 F -0.1713(4) 0.3516(2) 0.0386(4) 0.0754(16) Uani 1 1 d . . . . .
F14 F -0.1742(4) 0.43414(19) -0.0172(3) 0.0616(13) Uani 1 1 d . . . . .
F15 F -0.0407(3) 0.3798(2) -0.0384(3) 0.0574(12) Uani 1 1 d . U . . .
F16 F -0.0056(4) 0.54049(18) 0.4136(3) 0.0536(12) Uani 1 1 d . . . . .
F17 F 0.0202(5) 0.5776(2) 0.2716(5) 0.0872(17) Uani 1 1 d . U . . .
F18 F -0.1397(4) 0.5475(2) 0.2871(4) 0.0746(16) Uani 1 1 d . . . . .
O1 O 0.2647(3) 0.42172(16) 0.1911(3) 0.0219(9) Uani 1 1 d . . . . .
O2 O 0.6145(3) 0.44604(19) 0.0982(3) 0.0365(11) Uani 1 1 d . . . . .
O3 O 0.3763(3) 0.34239(16) 0.3305(3) 0.0213(8) Uani 1 1 d . . . . .
O4 O 0.1759(3) 0.28449(16) 0.2619(3) 0.0240(9) Uani 1 1 d . . . . .
O5 O 0.2373(3) 0.32725(17) 0.4817(3) 0.0261(9) Uani 1 1 d . . . . .
O6 O 0.0219(3) 0.35747(18) 0.3893(3) 0.0274(9) Uani 1 1 d . . . . .
O7 O 0.0411(3) 0.37820(16) 0.1688(3) 0.0232(9) Uani 1 1 d . . . . .
O8 O 0.0944(3) 0.46248(16) 0.3206(3) 0.0241(9) Uani 1 1 d . . . . .
N1 N 0.3495(4) 0.41719(18) 0.1421(3) 0.0173(10) Uani 1 1 d . . . . .
N2 N 0.5141(4) 0.4289(2) 0.0963(4) 0.0227(11) Uani 1 1 d . . . . .
N3 N 0.5861(4) 0.57790(19) 0.5102(3) 0.0199(10) Uani 1 1 d . . . . .
H3 H 0.5521 0.6028 0.5404 0.024 Uiso 1 1 calc R . . . .
N4 N 0.6957(4) 0.56286(19) 0.5427(3) 0.0205(10) Uani 1 1 d . . . . .
C1 C 0.4492(4) 0.4414(2) 0.1697(4) 0.0176(11) Uani 1 1 d . . . . .
C2 C 0.3324(5) 0.3912(2) 0.0344(4) 0.0211(12) Uani 1 1 d . . . . .
C3 C 0.4571(5) 0.3888(2) 0.0145(4) 0.0206(12) Uani 1 1 d . . . . .
C4 C 0.2766(5) 0.3347(3) 0.0388(5) 0.0326(15) Uani 1 1 d . . . . .
H4A H 0.3229 0.3120 0.0901 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.2682 0.3173 -0.0288 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.2036 0.3394 0.0578 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.2552(5) 0.4306(3) -0.0377(4) 0.0310(14) Uani 1 1 d . . . . .
H5A H 0.1838 0.4333 -0.0148 0.047 Uiso 1 1 calc GR . . . .
H5B H 0.2437 0.4167 -0.1083 0.047 Uiso 1 1 calc GR . . . .
H5C H 0.2896 0.4665 -0.0354 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.4727(5) 0.4106(3) -0.0928(4) 0.0301(14) Uani 1 1 d . . . . .
H6A H 0.4425 0.4473 -0.1025 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.4338 0.3869 -0.1469 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.5518 0.4113 -0.0963 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.5157(5) 0.3338(3) 0.0371(5) 0.0327(15) Uani 1 1 d . . . . .
H7A H 0.5946 0.3379 0.0350 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.4829 0.3073 -0.0148 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.5067 0.3211 0.1055 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.4832(4) 0.4774(2) 0.2602(4) 0.0186(12) Uani 1 1 d . . . . .
C9 C 0.5916(4) 0.4760(2) 0.3161(4) 0.0194(12) Uani 1 1 d . . . . .
H9 H 0.6447 0.4515 0.2984 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6195(5) 0.5126(2) 0.4005(4) 0.0221(12) Uani 1 1 d . . . . .
C11 C 0.5372(4) 0.5491(2) 0.4250(4) 0.0186(12) Uani 1 1 d . . . . .
C12 C 0.4271(4) 0.5514(2) 0.3671(4) 0.0192(12) Uani 1 1 d . . . . .
H12 H 0.3742 0.5764 0.3838 0.023 Uiso 1 1 calc R . . . .
C13 C 0.4008(4) 0.5154(2) 0.2852(4) 0.0187(12) Uani 1 1 d . . . . .
H13 H 0.3285 0.5157 0.2451 0.022 Uiso 1 1 calc R . . . .
C14 C 0.7165(4) 0.5236(2) 0.4786(4) 0.0210(12) Uani 1 1 d . . . . .
H14 H 0.7854 0.5053 0.4835 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5441(5) 0.2929(3) 0.3697(5) 0.0304(14) Uani 1 1 d . . . . .
C16 C 0.4165(5) 0.2945(2) 0.3354(4) 0.0217(12) Uani 1 1 d . . . . .
C17 C 0.3590(5) 0.2452(3) 0.3119(5) 0.0306(14) Uani 1 1 d . . . . .
H17 H 0.3992 0.2122 0.3190 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2423(5) 0.2439(2) 0.2779(4) 0.0261(13) Uani 1 1 d . . . . .
C19 C 0.1825(6) 0.1884(3) 0.2537(5) 0.0327(15) Uani 1 1 d . . . . .
C20 C 0.2671(4) 0.2951(2) 0.6536(4) 0.0411(17) Uani 1 1 d D . . . .
C21 C 0.1907(5) 0.3154(2) 0.5571(5) 0.0275(14) Uani 1 1 d . . . . .
C22 C 0.0759(5) 0.3189(3) 0.5591(5) 0.0311(14) Uani 1 1 d . . . . .
H22 H 0.0494 0.3082 0.6193 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0008(5) 0.3379(3) 0.4745(5) 0.0264(13) Uani 1 1 d . . . . .
C24 C -0.1267(6) 0.3355(3) 0.4755(6) 0.0403(17) Uani 1 1 d . . . . .
C25 C -0.1072(5) 0.3943(3) 0.0283(5) 0.0343(15) Uani 1 1 d . . . . .
C26 C -0.0362(5) 0.4120(3) 0.1349(4) 0.0266(14) Uani 1 1 d . . . . .
C27 C -0.0630(5) 0.4604(3) 0.1808(5) 0.0341(16) Uani 1 1 d . . . . .
H27 H -0.1289 0.4789 0.1517 0.041 Uiso 1 1 calc R . . . .
C28 C 0.0052(5) 0.4825(3) 0.2695(5) 0.0291(14) Uani 1 1 d . . . . .
C29 C -0.0275(6) 0.5380(3) 0.3109(5) 0.0366(16) Uani 1 1 d . . . . .
F7 F 0.3565(6) 0.3307(4) 0.6757(7) 0.068(2) Uani 0.539(6) 1 d D U P A 1
F8 F 0.2195(7) 0.2993(4) 0.7429(6) 0.067(2) Uani 0.539(6) 1 d D U P A 1
F9 F 0.3048(8) 0.2466(3) 0.6501(7) 0.078(2) Uani 0.539(6) 1 d D U P A 1
F7' F 0.3782(5) 0.2948(4) 0.6486(8) 0.068(2) Uani 0.461(6) 1 d D U P A 2
F8' F 0.2609(9) 0.3216(4) 0.7441(6) 0.067(2) Uani 0.461(6) 1 d D U P A 2
F9' F 0.2428(9) 0.2419(2) 0.6720(8) 0.078(2) Uani 0.461(6) 1 d D U P A 2


_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 O1 2.332(4) . ?
Gd1 O3 2.417(4) . ?
Gd1 O4 2.339(4) . ?
Gd1 O5 2.397(4) . ?
Gd1 O6 2.354(4) . ?
Gd1 O7 2.369(4) . ?
Gd1 O8 2.357(4) . ?
Gd1 N4 2.546(4) 3_666 ?
F1 C15 1.333(8) . ?
F2 C15 1.303(7) . ?
F3 C15 1.287(8) . ?
F4 C19 1.332(7) . ?
F5 C19 1.305(7) . ?
F6 C19 1.318(8) . ?
F10 C24 1.314(8) . ?
F11 C24 1.330(8) . ?
F12 C24 1.307(8) . ?
F13 C25 1.309(8) . ?
F14 C25 1.326(8) . ?
F15 C25 1.324(7) . ?
F16 C29 1.309(7) . ?
F17 C29 1.270(8) . ?
F18 C29 1.349(8) . ?
O1 N1 1.298(6) . ?
O2 N2 1.273(6) . ?
O3 C16 1.252(7) . ?
O4 C18 1.259(7) . ?
O5 C21 1.244(7) . ?
O6 C23 1.266(7) . ?
O7 C26 1.257(7) . ?
O8 C28 1.253(7) . ?
N1 C1 1.326(7) . ?
N1 C2 1.509(7) . ?
N2 C1 1.367(7) . ?
N2 C3 1.507(7) . ?
N3 H3 0.8600 . ?
N3 N4 1.360(6) . ?
N3 C11 1.348(7) . ?
N4 Gd1 2.546(4) 3_666 ?
N4 C14 1.316(7) . ?
C1 C8 1.457(7) . ?
C2 C3 1.567(8) . ?
C2 C4 1.528(8) . ?
C2 C5 1.526(8) . ?
C3 C6 1.528(8) . ?
C3 C7 1.511(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.373(7) . ?
C8 C13 1.432(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(8) . ?
C10 C11 1.404(8) . ?
C10 C14 1.425(7) . ?
C11 C12 1.402(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.521(8) . ?
C16 C17 1.385(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(8) . ?
C18 C19 1.529(8) . ?
C20 C21 1.494(8) . ?
C20 F7 1.367(7) . ?
C20 F8 1.382(7) . ?
C20 F9 1.263(7) . ?
C20 F7' 1.3498(10) . ?
C20 F8' 1.3491(10) . ?
C20 F9' 1.3508(10) . ?
C21 C22 1.388(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(9) . ?
C23 C24 1.538(8) . ?
C25 C26 1.548(8) . ?
C26 C27 1.377(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(8) . ?
C28 C29 1.524(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 72.44(13) . . ?
O1 Gd1 O4 102.97(13) . . ?
O1 Gd1 O5 141.50(13) . . ?
O1 Gd1 O6 147.28(13) . . ?
O1 Gd1 O7 74.79(13) . . ?
O1 Gd1 O8 80.67(13) . . ?
O1 Gd1 N4 88.71(14) . 3_666 ?
O3 Gd1 N4 75.33(13) . 3_666 ?
O4 Gd1 O3 71.90(12) . . ?
O4 Gd1 O5 78.40(13) . . ?
O4 Gd1 O6 86.60(14) . . ?
O4 Gd1 O7 76.64(13) . . ?
O4 Gd1 O8 147.71(13) . . ?
O4 Gd1 N4 139.64(14) . 3_666 ?
O5 Gd1 O3 71.60(13) . . ?
O5 Gd1 N4 69.29(14) . 3_666 ?
O6 Gd1 O3 139.61(14) . . ?
O6 Gd1 O5 70.79(13) . . ?
O6 Gd1 O7 77.25(13) . . ?
O6 Gd1 O8 75.32(14) . . ?
O6 Gd1 N4 104.21(14) . 3_666 ?
O7 Gd1 O3 127.21(13) . . ?
O7 Gd1 O5 140.22(13) . . ?
O7 Gd1 N4 143.42(14) . 3_666 ?
O8 Gd1 O3 137.56(13) . . ?
O8 Gd1 O5 118.71(13) . . ?
O8 Gd1 O7 73.43(13) . . ?
O8 Gd1 N4 71.78(14) . 3_666 ?
N1 O1 Gd1 139.9(3) . . ?
C16 O3 Gd1 132.1(4) . . ?
C18 O4 Gd1 133.9(4) . . ?
C21 O5 Gd1 136.0(4) . . ?
C23 O6 Gd1 136.0(4) . . ?
C26 O7 Gd1 133.5(4) . . ?
C28 O8 Gd1 133.9(4) . . ?
O1 N1 C1 125.6(4) . . ?
O1 N1 C2 119.8(4) . . ?
C1 N1 C2 113.6(4) . . ?
O2 N2 C1 124.9(5) . . ?
O2 N2 C3 122.3(4) . . ?
C1 N2 C3 112.7(4) . . ?
N4 N3 H3 124.1 . . ?
C11 N3 H3 124.1 . . ?
C11 N3 N4 111.8(4) . . ?
N3 N4 Gd1 117.0(3) . 3_666 ?
C14 N4 Gd1 135.5(3) . 3_666 ?
C14 N4 N3 106.4(4) . . ?
N1 C1 N2 108.4(4) . . ?
N1 C1 C8 126.3(5) . . ?
N2 C1 C8 125.3(5) . . ?
N1 C2 C3 101.0(4) . . ?
N1 C2 C4 109.0(4) . . ?
N1 C2 C5 105.8(4) . . ?
C4 C2 C3 114.3(5) . . ?
C5 C2 C3 114.7(5) . . ?
C5 C2 C4 110.9(5) . . ?
N2 C3 C2 100.9(4) . . ?
N2 C3 C6 107.5(5) . . ?
N2 C3 C7 107.0(5) . . ?
C6 C3 C2 114.4(5) . . ?
C7 C3 C2 115.4(5) . . ?
C7 C3 C6 110.5(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 120.8(5) . . ?
C9 C8 C13 121.8(5) . . ?
C13 C8 C1 117.4(5) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(5) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 C14 136.3(5) . . ?
C11 C10 C14 104.1(5) . . ?
N3 C11 C10 106.7(5) . . ?
N3 C11 C12 130.5(5) . . ?
C12 C11 C10 122.8(5) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.1(5) . . ?
C13 C12 H12 121.5 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
N4 C14 C10 110.9(5) . . ?
N4 C14 H14 124.5 . . ?
C10 C14 H14 124.5 . . ?
F1 C15 C16 110.2(5) . . ?
F2 C15 F1 102.3(6) . . ?
F2 C15 C16 112.8(5) . . ?
F3 C15 F1 107.3(6) . . ?
F3 C15 F2 107.9(5) . . ?
F3 C15 C16 115.3(6) . . ?
O3 C16 C15 113.5(5) . . ?
O3 C16 C17 127.8(5) . . ?
C17 C16 C15 118.7(5) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
O4 C18 C17 127.5(6) . . ?
O4 C18 C19 112.9(5) . . ?
C17 C18 C19 119.6(6) . . ?
F4 C19 C18 113.0(5) . . ?
F5 C19 F4 107.5(5) . . ?
F5 C19 F6 106.6(6) . . ?
F5 C19 C18 111.9(5) . . ?
F6 C19 F4 107.8(6) . . ?
F6 C19 C18 109.6(5) . . ?
F7 C20 C21 108.2(5) . . ?
F7 C20 F8 101.9(5) . . ?
F8 C20 C21 112.9(6) . . ?
F9 C20 C21 116.5(6) . . ?
F9 C20 F7 108.6(5) . . ?
F9 C20 F8 107.6(5) . . ?
F7' C20 C21 115.4(6) . . ?
F7' C20 F9' 104.5(4) . . ?
F8' C20 C21 116.6(7) . . ?
F8' C20 F7' 104.7(4) . . ?
F8' C20 F9' 104.6(4) . . ?
F9' C20 C21 109.9(6) . . ?
O5 C21 C20 115.8(5) . . ?
O5 C21 C22 126.2(6) . . ?
C22 C21 C20 118.1(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.3 . . ?
O6 C23 C22 128.0(5) . . ?
O6 C23 C24 112.2(5) . . ?
C22 C23 C24 119.8(6) . . ?
F10 C24 F11 107.0(6) . . ?
F10 C24 C23 112.5(6) . . ?
F11 C24 C23 112.2(6) . . ?
F12 C24 F10 108.4(6) . . ?
F12 C24 F11 105.5(6) . . ?
F12 C24 C23 110.8(6) . . ?
F13 C25 F14 107.3(5) . . ?
F13 C25 F15 107.1(6) . . ?
F13 C25 C26 111.6(5) . . ?
F14 C25 C26 112.9(6) . . ?
F15 C25 F14 107.0(5) . . ?
F15 C25 C26 110.6(5) . . ?
O7 C26 C25 112.7(5) . . ?
O7 C26 C27 128.2(5) . . ?
C27 C26 C25 119.1(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(5) . . ?
C28 C27 H27 118.9 . . ?
O8 C28 C27 127.6(6) . . ?
O8 C28 C29 113.9(5) . . ?
C27 C28 C29 118.5(5) . . ?
F16 C29 F18 103.6(5) . . ?
F16 C29 C28 112.3(5) . . ?
F17 C29 F16 110.4(6) . . ?
F17 C29 F18 106.6(6) . . ?
F17 C29 C28 111.1(6) . . ?
F18 C29 C28 112.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 N1 C1 -93.9(6) . . . . ?
Gd1 O1 N1 C2 97.8(5) . . . . ?
Gd1 O3 C16 C15 -165.0(4) . . . . ?
Gd1 O3 C16 C17 16.3(9) . . . . ?
Gd1 O4 C18 C17 -21.1(9) . . . . ?
Gd1 O4 C18 C19 160.2(4) . . . . ?
Gd1 O5 C21 C20 -165.9(4) . . . . ?
Gd1 O5 C21 C22 14.4(10) . . . . ?
Gd1 O6 C23 C22 -1.6(10) . . . . ?
Gd1 O6 C23 C24 179.8(4) . . . . ?
Gd1 O7 C26 C25 178.0(4) . . . . ?
Gd1 O7 C26 C27 -2.3(10) . . . . ?
Gd1 O8 C28 C27 -10.1(10) . . . . ?
Gd1 O8 C28 C29 171.2(4) . . . . ?
Gd1 N4 C14 C10 -166.1(4) 3_666 . . . ?
F1 C15 C16 O3 -74.2(7) . . . . ?
F1 C15 C16 C17 104.6(7) . . . . ?
F2 C15 C16 O3 39.5(7) . . . . ?
F2 C15 C16 C17 -141.7(6) . . . . ?
F3 C15 C16 O3 164.1(6) . . . . ?
F3 C15 C16 C17 -17.1(9) . . . . ?
F13 C25 C26 O7 71.0(7) . . . . ?
F13 C25 C26 C27 -108.7(7) . . . . ?
F14 C25 C26 O7 -168.0(5) . . . . ?
F14 C25 C26 C27 12.3(9) . . . . ?
F15 C25 C26 O7 -48.1(7) . . . . ?
F15 C25 C26 C27 132.2(6) . . . . ?
O1 N1 C1 N2 -177.1(4) . . . . ?
O1 N1 C1 C8 0.4(9) . . . . ?
O1 N1 C2 C3 -173.7(4) . . . . ?
O1 N1 C2 C4 -53.0(6) . . . . ?
O1 N1 C2 C5 66.4(6) . . . . ?
O2 N2 C1 N1 179.2(5) . . . . ?
O2 N2 C1 C8 1.6(9) . . . . ?
O2 N2 C3 C2 -169.3(5) . . . . ?
O2 N2 C3 C6 -49.2(7) . . . . ?
O2 N2 C3 C7 69.6(7) . . . . ?
O3 C16 C17 C18 0.0(10) . . . . ?
O4 C18 C19 F4 179.0(5) . . . . ?
O4 C18 C19 F5 57.4(7) . . . . ?
O4 C18 C19 F6 -60.7(7) . . . . ?
O5 C21 C22 C23 -1.4(10) . . . . ?
O6 C23 C24 F10 -50.4(8) . . . . ?
O6 C23 C24 F11 -171.2(6) . . . . ?
O6 C23 C24 F12 71.2(7) . . . . ?
O7 C26 C27 C28 8.6(11) . . . . ?
O8 C28 C29 F16 -37.5(8) . . . . ?
O8 C28 C29 F17 86.8(7) . . . . ?
O8 C28 C29 F18 -153.9(5) . . . . ?
N1 C1 C8 C9 143.5(6) . . . . ?
N1 C1 C8 C13 -39.1(8) . . . . ?
N1 C2 C3 N2 -16.9(5) . . . . ?
N1 C2 C3 C6 -132.0(5) . . . . ?
N1 C2 C3 C7 98.1(5) . . . . ?
N2 C1 C8 C9 -39.4(8) . . . . ?
N2 C1 C8 C13 138.0(6) . . . . ?
N3 N4 C14 C10 0.9(6) . . . . ?
N3 C11 C12 C13 -178.1(5) . . . . ?
N4 N3 C11 C10 0.4(6) . . . . ?
N4 N3 C11 C12 179.9(5) . . . . ?
C1 N1 C2 C3 16.6(6) . . . . ?
C1 N1 C2 C4 137.4(5) . . . . ?
C1 N1 C2 C5 -103.3(5) . . . . ?
C1 N2 C3 C2 14.4(6) . . . . ?
C1 N2 C3 C6 134.6(5) . . . . ?
C1 N2 C3 C7 -106.6(5) . . . . ?
C1 C8 C9 C10 178.4(5) . . . . ?
C1 C8 C13 C12 -178.4(5) . . . . ?
C2 N1 C1 N2 -8.2(6) . . . . ?
C2 N1 C1 C8 169.3(5) . . . . ?
C3 N2 C1 N1 -4.7(6) . . . . ?
C3 N2 C1 C8 177.8(5) . . . . ?
C4 C2 C3 N2 -133.8(5) . . . . ?
C4 C2 C3 C6 111.1(6) . . . . ?
C4 C2 C3 C7 -18.8(7) . . . . ?
C5 C2 C3 N2 96.4(5) . . . . ?
C5 C2 C3 C6 -18.7(7) . . . . ?
C5 C2 C3 C7 -148.6(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C8 C9 C10 C14 177.4(6) . . . . ?
C9 C8 C13 C12 -1.0(8) . . . . ?
C9 C10 C11 N3 178.4(5) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C9 C10 C14 N4 -178.4(6) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C11 N3 N4 Gd1 169.1(3) . . . 3_666 ?
C11 N3 N4 C14 -0.8(6) . . . . ?
C11 C10 C14 N4 -0.7(6) . . . . ?
C11 C12 C13 C8 -0.3(8) . . . . ?
C13 C8 C9 C10 1.1(8) . . . . ?
C14 C10 C11 N3 0.2(6) . . . . ?
C14 C10 C11 C12 -179.4(5) . . . . ?
C15 C16 C17 C18 -178.6(5) . . . . ?
C16 C17 C18 O4 1.8(10) . . . . ?
C16 C17 C18 C19 -179.5(5) . . . . ?
C17 C18 C19 F4 0.1(8) . . . . ?
C17 C18 C19 F5 -121.5(6) . . . . ?
C17 C18 C19 F6 120.4(6) . . . . ?
C20 C21 C22 C23 178.9(5) . . . . ?
C21 C22 C23 O6 -4.9(10) . . . . ?
C21 C22 C23 C24 173.5(6) . . . . ?
C22 C23 C24 F10 130.9(7) . . . . ?
C22 C23 C24 F11 10.2(9) . . . . ?
C22 C23 C24 F12 -107.5(7) . . . . ?
C25 C26 C27 C28 -171.7(6) . . . . ?
C26 C27 C28 O8 -2.4(11) . . . . ?
C26 C27 C28 C29 176.4(6) . . . . ?
C27 C28 C29 F16 143.6(6) . . . . ?
C27 C28 C29 F17 -92.1(8) . . . . ?
C27 C28 C29 F18 27.2(8) . . . . ?
F7 C20 C21 O5 48.6(7) . . . . ?
F7 C20 C21 C22 -131.7(6) . . . . ?
F8 C20 C21 O5 160.7(6) . . . . ?
F8 C20 C21 C22 -19.6(8) . . . . ?
F9 C20 C21 O5 -74.0(8) . . . . ?
F9 C20 C21 C22 105.7(7) . . . . ?
F7' C20 C21 O5 3.1(8) . . . . ?
F7' C20 C21 C22 -177.2(6) . . . . ?
F8' C20 C21 O5 126.6(6) . . . . ?
F8' C20 C21 C22 -53.7(8) . . . . ?
F9' C20 C21 O5 -114.7(6) . . . . ?
F9' C20 C21 C22 65.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.708
