# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1555610'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 F18 Gd N6 O10'
_chemical_formula_sum            'C38 H36 F18 Gd N6 O10'
_chemical_formula_weight         1235.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1720 4.1540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   21.8768(13)
_cell_length_b                   18.2999(10)
_cell_length_c                   23.5924(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9445.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    113
_cell_measurement_reflns_used    25991
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89398
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10840
_reflns_number_gt                9739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+33.4412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10840
_refine_ls_number_parameters     686
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.18726(2) 0.42483(2) -0.29176(2) 0.01557(5) Uani 1 1 d . . . . .
F8 F -0.40337(9) 0.34852(13) -0.34135(9) 0.0400(5) Uani 1 1 d . . . . .
F7 F -0.44809(8) 0.39333(12) -0.26758(9) 0.0358(4) Uani 1 1 d . . . . .
F14 F -0.15326(18) 0.63134(17) -0.43503(15) 0.0877(11) Uani 1 1 d . . . . .
F13 F -0.12024(17) 0.67499(13) -0.36156(14) 0.0796(10) Uani 1 1 d . . . . .
F16 F 0.05701(9) 0.42654(13) -0.35715(10) 0.0449(5) Uani 1 1 d . . . . .
F15 F -0.05770(14) 0.64054(15) -0.42653(17) 0.0950(14) Uani 1 1 d . . . . .
F5 F -0.03651(10) 0.24796(13) -0.20775(9) 0.0413(5) Uani 1 1 d . . . . .
F4 F -0.02701(9) 0.32750(12) -0.14127(10) 0.0410(5) Uani 1 1 d . . . . .
F17 F 0.00856(10) 0.32492(12) -0.35472(12) 0.0511(6) Uani 1 1 d . . . . .
F10 F -0.2771(2) 0.65054(16) -0.20883(15) 0.1031(15) Uani 1 1 d . . . . .
F6 F -0.07508(10) 0.22769(12) -0.12534(10) 0.0442(5) Uani 1 1 d . . . . .
F9 F -0.38375(10) 0.30540(12) -0.25869(11) 0.0457(6) Uani 1 1 d . . . . .
F2 F -0.30387(17) 0.41433(19) -0.10862(16) 0.0929(13) Uani 1 1 d . . . . .
F12 F -0.2954(2) 0.57483(16) -0.14655(11) 0.0889(12) Uani 1 1 d . . . . .
F11 F -0.36544(15) 0.6176(3) -0.19637(19) 0.1274(19) Uani 1 1 d . U . . .
F1 F -0.32613(14) 0.3109(3) -0.14083(16) 0.1065(15) Uani 1 1 d . . . . .
F18 F 0.01439(11) 0.38580(16) -0.43232(10) 0.0541(6) Uani 1 1 d . . . . .
F3 F -0.26799(13) 0.31828(19) -0.07067(12) 0.0767(10) Uani 1 1 d . . . . .
O7 O -0.20961(10) 0.40534(13) -0.39295(9) 0.0282(5) Uani 1 1 d . . . . .
H7A H -0.2194 0.3606 -0.3983 0.042 Uiso 1 1 d R U . . .
H7B H -0.2393 0.4328 -0.4029 0.042 Uiso 1 1 d R U . . .
O5 O -0.15646(10) 0.53084(11) -0.34868(9) 0.0244(4) Uani 1 1 d . . . . .
O4 O -0.11835(9) 0.35514(11) -0.22787(9) 0.0204(4) Uani 1 1 d . . . . .
O3 O -0.23606(10) 0.39358(12) -0.20273(9) 0.0268(5) Uani 1 1 d . . . . .
O1 O -0.24774(9) 0.52720(11) -0.25985(9) 0.0224(4) Uani 1 1 d . . . . .
O6 O -0.09158(9) 0.39674(11) -0.33656(8) 0.0197(4) Uani 1 1 d . . . . .
O2 O -0.29445(9) 0.40040(12) -0.30722(9) 0.0239(4) Uani 1 1 d . . . . .
N2 N -0.11757(11) 0.51294(13) -0.23544(11) 0.0204(5) Uani 1 1 d . . . . .
N1 N -0.03375(11) 0.55967(13) -0.19731(10) 0.0196(5) Uani 1 1 d . . . . .
N3 N -0.19470(11) 0.28885(13) -0.31154(11) 0.0211(5) Uani 1 1 d . . . . .
N4 N -0.16108(11) 0.17930(12) -0.33607(11) 0.0200(5) Uani 1 1 d . . . . .
C16 C -0.06421(13) 0.49794(15) -0.21212(12) 0.0205(5) Uani 1 1 d . . . . .
H16 H -0.0493 0.4509 -0.2065 0.025 Uiso 1 1 calc R U . . .
C13 C -0.05367(16) 0.50628(18) -0.37696(16) 0.0337(7) Uani 1 1 d . . . . .
H13 H -0.0188 0.5280 -0.3919 0.040 Uiso 1 1 calc R U . . .
C11 C -0.1066(2) 0.6252(2) -0.39748(19) 0.0453(10) Uani 1 1 d . . . . .
C17 C -0.07082(14) 0.61807(16) -0.21251(12) 0.0234(6) Uani 1 1 d . . . . .
H17 H -0.0623 0.6675 -0.2079 0.028 Uiso 1 1 calc R U . . .
C7 C -0.34119(13) 0.42050(16) -0.28077(13) 0.0226(6) Uani 1 1 d . . . . .
C4 C -0.12405(13) 0.31880(15) -0.18329(13) 0.0216(6) Uani 1 1 d . . . . .
C21 C -0.22378(13) 0.17814(16) -0.34313(14) 0.0244(6) Uani 1 1 d . . . . .
H21 H -0.2474 0.1391 -0.3557 0.029 Uiso 1 1 calc R U . . .
C23 C -0.06429(13) 0.11843(14) -0.31821(12) 0.0198(5) Uani 1 1 d . . . . .
H23 H -0.0555 0.1520 -0.2898 0.024 Uiso 1 1 calc R U . . .
C27 C -0.13300(14) 0.07216(15) -0.39026(12) 0.0211(6) Uani 1 1 d . . . . .
H27 H -0.1698 0.0756 -0.4098 0.025 Uiso 1 1 calc R U . . .
C10 C -0.31041(15) 0.5937(2) -0.19703(15) 0.0308(7) Uani 1 1 d . . . . .
C14 C -0.05149(13) 0.43330(16) -0.36080(13) 0.0229(6) Uani 1 1 d . . . . .
C9 C -0.30014(13) 0.52997(16) -0.23891(12) 0.0218(6) Uani 1 1 d . . . . .
C25 C -0.03624(13) 0.01176(15) -0.37322(12) 0.0209(5) Uani 1 1 d . . . . .
H25 H -0.0084 -0.0252 -0.3813 0.025 Uiso 1 1 calc R U . . .
C22 C -0.11872(13) 0.12231(15) -0.34844(12) 0.0195(5) Uani 1 1 d . . . . .
C3 C -0.17491(15) 0.31345(18) -0.14822(14) 0.0306(7) Uani 1 1 d . . . . .
H3 H -0.1740 0.2834 -0.1164 0.037 Uiso 1 1 calc R U . . .
C18 C -0.12170(14) 0.58874(15) -0.23526(13) 0.0228(6) Uani 1 1 d . . . . .
H18 H -0.1548 0.6154 -0.2489 0.027 Uiso 1 1 calc R U . . .
C26 C -0.09154(13) 0.01620(15) -0.40287(12) 0.0210(6) Uani 1 1 d . . . . .
C5 C -0.06547(15) 0.27952(17) -0.16422(13) 0.0275(6) Uani 1 1 d . . . . .
C19 C -0.14609(13) 0.24698(15) -0.31721(13) 0.0212(6) Uani 1 1 d . . . . .
H19 H -0.1064 0.2620 -0.3093 0.025 Uiso 1 1 calc R U . . .
C20 C -0.24385(13) 0.24546(16) -0.32795(14) 0.0253(6) Uani 1 1 d . . . . .
H20 H -0.2845 0.2604 -0.3284 0.030 Uiso 1 1 calc R U . . .
C8 C -0.34881(13) 0.48208(17) -0.24720(13) 0.0247(6) Uani 1 1 d . . . . .
H8 H -0.3864 0.4914 -0.2302 0.030 Uiso 1 1 calc R U . . .
C2 C -0.22735(15) 0.35360(19) -0.16121(14) 0.0299(7) Uani 1 1 d . . . . .
C6 C -0.39499(14) 0.36659(19) -0.28697(14) 0.0288(7) Uani 1 1 d . . . . .
C15 C 0.00766(15) 0.39170(19) -0.37631(15) 0.0318(7) Uani 1 1 d . . . . .
C12 C -0.10696(15) 0.54783(17) -0.37142(14) 0.0282(6) Uani 1 1 d . . . . .
C1 C -0.28135(18) 0.3488(3) -0.11955(17) 0.0467(10) Uani 1 1 d . . . . .
N6 N -0.06481(13) -0.08129(13) -0.47381(11) 0.0265(5) Uani 1 1 d . . . . .
O9 O -0.00720(12) -0.08466(14) -0.46551(12) 0.0407(6) Uani 1 1 d . . . . .
N5 N -0.16029(12) -0.04538(14) -0.47269(11) 0.0253(5) Uani 1 1 d . . . . .
C28 C -0.10540(14) -0.03560(15) -0.44820(12) 0.0224(6) Uani 1 1 d . . . . .
C29 C -0.09749(17) -0.13559(17) -0.51086(13) 0.0309(7) Uani 1 1 d . . . . .
C32 C -0.15575(16) -0.09154(19) -0.52521(13) 0.0298(7) Uani 1 1 d . . . . .
O8 O -0.21069(10) -0.01387(14) -0.45897(10) 0.0322(5) Uani 1 1 d . . . . .
C31 C -0.0582(2) -0.1570(2) -0.56092(16) 0.0429(9) Uani 1 1 d . . . . .
H31A H -0.0463 -0.1139 -0.5814 0.064 Uiso 1 1 calc R U . . .
H31B H -0.0809 -0.1887 -0.5855 0.064 Uiso 1 1 calc R U . . .
H31C H -0.0223 -0.1819 -0.5477 0.064 Uiso 1 1 calc R U . . .
C34 C -0.14691(19) -0.0380(2) -0.57441(14) 0.0400(8) Uani 1 1 d . . . . .
H34A H -0.1807 -0.0046 -0.5756 0.060 Uiso 1 1 calc R U . . .
H34B H -0.1449 -0.0647 -0.6094 0.060 Uiso 1 1 calc R U . . .
H34C H -0.1096 -0.0113 -0.5690 0.060 Uiso 1 1 calc R U . . .
C30 C -0.1101(3) -0.20260(19) -0.47338(17) 0.0542(12) Uani 1 1 d . . . . .
H30A H -0.0725 -0.2194 -0.4570 0.081 Uiso 1 1 calc R U . . .
H30B H -0.1276 -0.2408 -0.4960 0.081 Uiso 1 1 calc R U . . .
H30C H -0.1381 -0.1894 -0.4438 0.081 Uiso 1 1 calc R U . . .
C33 C -0.2137(2) -0.1359(3) -0.53263(18) 0.0507(11) Uani 1 1 d . . . . .
H33A H -0.2210 -0.1642 -0.4991 0.076 Uiso 1 1 calc R U . . .
H33B H -0.2093 -0.1680 -0.5646 0.076 Uiso 1 1 calc R U . . .
H33C H -0.2476 -0.1035 -0.5390 0.076 Uiso 1 1 calc R U . . .
C24 C -0.02347(13) 0.06302(14) -0.33164(12) 0.0186(5) Uani 1 1 d . . . . .
C36 C -0.3881(2) -0.1117(3) -0.52422(17) 0.0498(10) Uani 1 1 d . . . . .
H36A H -0.4297 -0.1225 -0.5358 0.060 Uiso 1 1 calc R U . . .
H36B H -0.3604 -0.1329 -0.5518 0.060 Uiso 1 1 calc R U . . .
C35 C -0.3788(2) -0.0314(2) -0.52106(19) 0.0545(11) Uani 1 1 d . . . . .
H35A H -0.3833 -0.0105 -0.5582 0.082 Uiso 1 1 calc R U . . .
H35B H -0.3385 -0.0213 -0.5070 0.082 Uiso 1 1 calc R U . . .
H35C H -0.4086 -0.0104 -0.4960 0.082 Uiso 1 1 calc R U . . .
O1C O -0.3767(2) -0.14106(19) -0.47059(13) 0.0697(11) Uani 1 1 d . . . . .
C37A C -0.3996(4) -0.2150(4) -0.4651(3) 0.049(3) Uani 0.611(17) 1 d . . P A 1
H37A H -0.4118 -0.2248 -0.4263 0.059 Uiso 0.611(17) 1 calc R U P A 1
H37B H -0.4345 -0.2226 -0.4897 0.059 Uiso 0.611(17) 1 calc R U P A 1
C38A C -0.3492(5) -0.2619(6) -0.4815(4) 0.066(3) Uani 0.636(14) 1 d . . P A 1
H38A H -0.3319 -0.2445 -0.5164 0.099 Uiso 0.636(14) 1 calc R U P A 1
H38B H -0.3639 -0.3109 -0.4866 0.099 Uiso 0.636(14) 1 calc R U P A 1
H38C H -0.3185 -0.2613 -0.4524 0.099 Uiso 0.636(14) 1 calc R U P A 1
C37B C -0.3543(7) -0.2248(8) -0.4757(5) 0.044(4) Uani 0.389(17) 1 d . . P A 2
H37C H -0.3306 -0.2318 -0.5100 0.053 Uiso 0.389(17) 1 calc R U P A 2
H37D H -0.3292 -0.2380 -0.4434 0.053 Uiso 0.389(17) 1 calc R U P A 2
C38B C -0.4104(6) -0.2697(7) -0.4772(5) 0.054(4) Uani 0.364(14) 1 d . . P A 2
H38D H -0.4352 -0.2552 -0.5088 0.081 Uiso 0.364(14) 1 calc R U P A 2
H38E H -0.4329 -0.2629 -0.4426 0.081 Uiso 0.364(14) 1 calc R U P A 2
H38F H -0.3995 -0.3203 -0.4811 0.081 Uiso 0.364(14) 1 calc R 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 O6 2.4005(19) . ?
Gd1 O1 2.414(2) . ?
Gd1 O2 2.415(2) . ?
Gd1 O3 2.425(2) . ?
Gd1 O5 2.454(2) . ?
Gd1 O7 2.463(2) . ?
Gd1 O4 2.4841(19) . ?
Gd1 N3 2.537(2) . ?
Gd1 N2 2.586(2) . ?
F8 C6 1.337(4) . ?
F7 C6 1.341(4) . ?
F14 C11 1.356(6) . ?
F13 C11 1.280(5) . ?
F16 C15 1.333(4) . ?
F15 C11 1.301(4) . ?
F5 C5 1.338(4) . ?
F4 C5 1.331(4) . ?
F17 C15 1.324(4) . ?
F10 C10 1.299(5) . ?
F6 C5 1.336(4) . ?
F9 C6 1.327(4) . ?
F2 C1 1.322(5) . ?
F12 C10 1.283(4) . ?
F11 C10 1.281(4) . ?
F1 C1 1.300(6) . ?
F18 C15 1.334(4) . ?
F3 C1 1.314(4) . ?
O7 H7A 0.8564 . ?
O7 H7B 0.8535 . ?
O5 C12 1.248(4) . ?
O4 C4 1.251(4) . ?
O3 C2 1.237(4) . ?
O1 C9 1.249(4) . ?
O6 C14 1.243(3) . ?
O2 C7 1.253(4) . ?
N2 C16 1.319(4) . ?
N2 C18 1.390(4) . ?
N1 C16 1.357(4) . ?
N1 C17 1.389(4) . ?
N1 C24 1.427(3) 4_554 ?
N3 C19 1.318(4) . ?
N3 C20 1.392(4) . ?
N4 C19 1.356(4) . ?
N4 C21 1.382(4) . ?
N4 C22 1.425(3) . ?
C16 H16 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C12 1.398(5) . ?
C13 H13 0.9300 . ?
C11 C12 1.543(4) . ?
C17 C18 1.347(4) . ?
C17 H17 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C6 1.543(4) . ?
C4 C3 1.390(4) . ?
C4 C5 1.537(4) . ?
C21 C20 1.356(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.388(4) . ?
C23 C22 1.390(4) . ?
C23 H23 0.9300 . ?
C27 C22 1.383(4) . ?
C27 C26 1.400(4) . ?
C27 H27 0.9300 . ?
C10 C9 1.545(4) . ?
C14 C15 1.545(4) . ?
C9 C8 1.393(4) . ?
C25 C24 1.386(4) . ?
C25 C26 1.400(4) . ?
C25 H25 0.9300 . ?
C3 C2 1.396(4) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C26 C28 1.461(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C2 C1 1.539(5) . ?
N6 O9 1.277(4) . ?
N6 C28 1.361(4) . ?
N6 C29 1.504(4) . ?
N5 O8 1.286(4) . ?
N5 C28 1.345(4) . ?
N5 C32 1.503(4) . ?
C29 C31 1.513(5) . ?
C29 C30 1.537(5) . ?
C29 C32 1.546(5) . ?
C32 C33 1.516(5) . ?
C32 C34 1.531(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 N1 1.427(3) 4_544 ?
C36 O1C 1.397(5) . ?
C36 C35 1.486(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1C C37A 1.448(8) . ?
O1C C37B 1.614(15) . ?
C37A C38A 1.449(14) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C37B C38B 1.48(2) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O1 141.39(7) . . ?
O6 Gd1 O2 137.78(7) . . ?
O1 Gd1 O2 70.03(7) . . ?
O6 Gd1 O3 135.64(7) . . ?
O1 Gd1 O3 70.82(7) . . ?
O2 Gd1 O3 70.10(8) . . ?
O6 Gd1 O5 71.88(7) . . ?
O1 Gd1 O5 73.00(7) . . ?
O2 Gd1 O5 109.28(7) . . ?
O3 Gd1 O5 141.40(7) . . ?
O6 Gd1 O7 73.46(7) . . ?
O1 Gd1 O7 107.81(7) . . ?
O2 Gd1 O7 68.53(7) . . ?
O3 Gd1 O7 135.90(8) . . ?
O5 Gd1 O7 68.81(7) . . ?
O6 Gd1 O4 68.17(7) . . ?
O1 Gd1 O4 122.81(7) . . ?
O2 Gd1 O4 125.87(7) . . ?
O3 Gd1 O4 67.70(7) . . ?
O5 Gd1 O4 124.84(7) . . ?
O7 Gd1 O4 129.37(7) . . ?
O6 Gd1 N3 76.41(7) . . ?
O1 Gd1 N3 141.57(7) . . ?
O2 Gd1 N3 74.24(7) . . ?
O3 Gd1 N3 84.25(8) . . ?
O5 Gd1 N3 133.82(8) . . ?
O7 Gd1 N3 70.54(8) . . ?
O4 Gd1 N3 69.33(7) . . ?
O6 Gd1 N2 81.12(7) . . ?
O1 Gd1 N2 71.28(7) . . ?
O2 Gd1 N2 139.94(7) . . ?
O3 Gd1 N2 87.80(8) . . ?
O5 Gd1 N2 68.06(8) . . ?
O7 Gd1 N2 134.85(8) . . ?
O4 Gd1 N2 69.55(7) . . ?
N3 Gd1 N2 138.06(7) . . ?
Gd1 O7 H7A 109.4 . . ?
Gd1 O7 H7B 109.4 . . ?
H7A O7 H7B 109.4 . . ?
C12 O5 Gd1 132.1(2) . . ?
C4 O4 Gd1 136.28(19) . . ?
C2 O3 Gd1 139.2(2) . . ?
C9 O1 Gd1 131.13(19) . . ?
C14 O6 Gd1 134.65(19) . . ?
C7 O2 Gd1 131.5(2) . . ?
C16 N2 C18 105.3(2) . . ?
C16 N2 Gd1 127.30(19) . . ?
C18 N2 Gd1 125.83(18) . . ?
C16 N1 C17 106.7(2) . . ?
C16 N1 C24 126.1(2) . 4_554 ?
C17 N1 C24 127.1(2) . 4_554 ?
C19 N3 C20 105.3(2) . . ?
C19 N3 Gd1 122.50(18) . . ?
C20 N3 Gd1 131.34(18) . . ?
C19 N4 C21 107.1(2) . . ?
C19 N4 C22 125.3(2) . . ?
C21 N4 C22 127.5(2) . . ?
N2 C16 N1 111.6(2) . . ?
N2 C16 H16 124.2 . . ?
N1 C16 H16 124.2 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
F13 C11 F15 112.7(4) . . ?
F13 C11 F14 101.4(4) . . ?
F15 C11 F14 104.9(4) . . ?
F13 C11 C12 112.8(3) . . ?
F15 C11 C12 114.3(3) . . ?
F14 C11 C12 109.4(3) . . ?
C18 C17 N1 106.2(2) . . ?
C18 C17 H17 126.9 . . ?
N1 C17 H17 126.9 . . ?
O2 C7 C8 128.4(3) . . ?
O2 C7 C6 112.8(3) . . ?
C8 C7 C6 118.8(3) . . ?
O4 C4 C3 128.2(3) . . ?
O4 C4 C5 114.3(3) . . ?
C3 C4 C5 117.4(3) . . ?
C20 C21 N4 106.0(2) . . ?
C20 C21 H21 127.0 . . ?
N4 C21 H21 127.0 . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C22 C27 C26 119.4(3) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
F12 C10 F10 105.7(4) . . ?
F12 C10 F11 108.8(4) . . ?
F10 C10 F11 104.8(4) . . ?
F12 C10 C9 110.7(3) . . ?
F10 C10 C9 112.7(3) . . ?
F11 C10 C9 113.7(3) . . ?
O6 C14 C13 128.3(3) . . ?
O6 C14 C15 115.8(3) . . ?
C13 C14 C15 115.9(3) . . ?
O1 C9 C8 128.3(3) . . ?
O1 C9 C10 114.6(3) . . ?
C8 C9 C10 117.0(3) . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C22 C23 121.7(3) . . ?
C27 C22 N4 119.0(2) . . ?
C23 C22 N4 119.3(2) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C17 C18 N2 110.2(3) . . ?
C17 C18 H18 124.9 . . ?
N2 C18 H18 124.9 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 C28 120.5(3) . . ?
C27 C26 C28 119.7(3) . . ?
F4 C5 F6 106.8(3) . . ?
F4 C5 F5 107.3(3) . . ?
F6 C5 F5 107.2(3) . . ?
F4 C5 C4 109.7(3) . . ?
F6 C5 C4 113.7(3) . . ?
F5 C5 C4 111.8(3) . . ?
N3 C19 N4 111.7(2) . . ?
N3 C19 H19 124.2 . . ?
N4 C19 H19 124.2 . . ?
C21 C20 N3 110.0(3) . . ?
C21 C20 H20 125.0 . . ?
N3 C20 H20 125.0 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O3 C2 C3 127.7(3) . . ?
O3 C2 C1 114.9(3) . . ?
C3 C2 C1 117.4(3) . . ?
F9 C6 F8 107.4(3) . . ?
F9 C6 F7 107.3(3) . . ?
F8 C6 F7 107.4(3) . . ?
F9 C6 C7 110.5(3) . . ?
F8 C6 C7 110.7(3) . . ?
F7 C6 C7 113.3(3) . . ?
F17 C15 F16 107.4(3) . . ?
F17 C15 F18 107.7(3) . . ?
F16 C15 F18 106.6(3) . . ?
F17 C15 C14 112.1(3) . . ?
F16 C15 C14 111.2(3) . . ?
F18 C15 C14 111.5(3) . . ?
O5 C12 C13 128.9(3) . . ?
O5 C12 C11 113.8(3) . . ?
C13 C12 C11 117.2(3) . . ?
F1 C1 F3 106.3(4) . . ?
F1 C1 F2 106.1(4) . . ?
F3 C1 F2 107.3(4) . . ?
F1 C1 C2 111.2(4) . . ?
F3 C1 C2 114.5(3) . . ?
F2 C1 C2 111.0(3) . . ?
O9 N6 C28 127.3(3) . . ?
O9 N6 C29 121.8(3) . . ?
C28 N6 C29 110.7(3) . . ?
O8 N5 C28 126.7(3) . . ?
O8 N5 C32 121.1(3) . . ?
C28 N5 C32 111.7(3) . . ?
N5 C28 N6 108.1(3) . . ?
N5 C28 C26 125.9(3) . . ?
N6 C28 C26 126.0(3) . . ?
N6 C29 C31 110.7(3) . . ?
N6 C29 C30 106.1(3) . . ?
C31 C29 C30 110.2(3) . . ?
N6 C29 C32 100.1(2) . . ?
C31 C29 C32 115.7(3) . . ?
C30 C29 C32 113.2(3) . . ?
N5 C32 C33 109.9(3) . . ?
N5 C32 C34 105.9(3) . . ?
C33 C32 C34 111.1(3) . . ?
N5 C32 C29 99.6(2) . . ?
C33 C32 C29 115.8(3) . . ?
C34 C32 C29 113.3(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 N1 119.1(2) . 4_544 ?
C23 C24 N1 119.1(2) . 4_544 ?
O1C C36 C35 108.1(4) . . ?
O1C C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O1C C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O1C C37A 112.2(4) . . ?
C36 O1C C37B 110.6(5) . . ?
C38A C37A O1C 105.5(7) . . ?
C38A C37A H37A 110.6 . . ?
O1C C37A H37A 110.6 . . ?
C38A C37A H37B 110.6 . . ?
O1C C37A H37B 110.6 . . ?
H37A C37A H37B 108.8 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C38B C37B O1C 106.1(10) . . ?
C38B C37B H37C 110.5 . . ?
O1C C37B H37C 110.5 . . ?
C38B C37B H37D 110.5 . . ?
O1C C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N2 C16 N1 -0.4(3) . . . . ?
Gd1 N2 C16 N1 165.90(18) . . . . ?
C17 N1 C16 N2 0.0(3) . . . . ?
C24 N1 C16 N2 176.3(3) 4_554 . . . ?
C16 N1 C17 C18 0.4(3) . . . . ?
C24 N1 C17 C18 -175.8(3) 4_554 . . . ?
Gd1 O2 C7 C8 25.2(5) . . . . ?
Gd1 O2 C7 C6 -153.3(2) . . . . ?
Gd1 O4 C4 C3 -10.1(5) . . . . ?
Gd1 O4 C4 C5 173.93(18) . . . . ?
C19 N4 C21 C20 -0.2(3) . . . . ?
C22 N4 C21 C20 -177.5(3) . . . . ?
Gd1 O6 C14 C13 -9.8(5) . . . . ?
Gd1 O6 C14 C15 171.97(19) . . . . ?
C12 C13 C14 O6 -5.7(6) . . . . ?
C12 C13 C14 C15 172.5(3) . . . . ?
Gd1 O1 C9 C8 -28.1(4) . . . . ?
Gd1 O1 C9 C10 149.6(2) . . . . ?
F12 C10 C9 O1 -88.2(4) . . . . ?
F10 C10 C9 O1 29.9(4) . . . . ?
F11 C10 C9 O1 149.0(4) . . . . ?
F12 C10 C9 C8 89.8(4) . . . . ?
F10 C10 C9 C8 -152.1(4) . . . . ?
F11 C10 C9 C8 -33.0(5) . . . . ?
C26 C27 C22 C23 -0.4(4) . . . . ?
C26 C27 C22 N4 179.7(3) . . . . ?
C24 C23 C22 C27 1.0(4) . . . . ?
C24 C23 C22 N4 -179.1(3) . . . . ?
C19 N4 C22 C27 -149.4(3) . . . . ?
C21 N4 C22 C27 27.4(4) . . . . ?
C19 N4 C22 C23 30.7(4) . . . . ?
C21 N4 C22 C23 -152.5(3) . . . . ?
O4 C4 C3 C2 -1.6(5) . . . . ?
C5 C4 C3 C2 174.2(3) . . . . ?
N1 C17 C18 N2 -0.7(4) . . . . ?
C16 N2 C18 C17 0.6(4) . . . . ?
Gd1 N2 C18 C17 -165.9(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C24 C25 C26 C28 178.0(3) . . . . ?
C22 C27 C26 C25 -0.1(4) . . . . ?
C22 C27 C26 C28 -178.1(3) . . . . ?
O4 C4 C5 F4 75.8(3) . . . . ?
C3 C4 C5 F4 -100.7(3) . . . . ?
O4 C4 C5 F6 -164.8(3) . . . . ?
C3 C4 C5 F6 18.8(4) . . . . ?
O4 C4 C5 F5 -43.2(4) . . . . ?
C3 C4 C5 F5 140.3(3) . . . . ?
C20 N3 C19 N4 -0.2(3) . . . . ?
Gd1 N3 C19 N4 -170.55(19) . . . . ?
C21 N4 C19 N3 0.3(4) . . . . ?
C22 N4 C19 N3 177.6(3) . . . . ?
N4 C21 C20 N3 0.1(4) . . . . ?
C19 N3 C20 C21 0.1(4) . . . . ?
Gd1 N3 C20 C21 169.2(2) . . . . ?
O2 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C8 C9 177.2(3) . . . . ?
O1 C9 C8 C7 2.7(5) . . . . ?
C10 C9 C8 C7 -175.0(3) . . . . ?
Gd1 O3 C2 C3 8.8(6) . . . . ?
Gd1 O3 C2 C1 -171.4(3) . . . . ?
C4 C3 C2 O3 2.7(6) . . . . ?
C4 C3 C2 C1 -177.1(3) . . . . ?
O2 C7 C6 F9 70.8(3) . . . . ?
C8 C7 C6 F9 -107.9(3) . . . . ?
O2 C7 C6 F8 -48.1(4) . . . . ?
C8 C7 C6 F8 133.2(3) . . . . ?
O2 C7 C6 F7 -168.8(3) . . . . ?
C8 C7 C6 F7 12.6(4) . . . . ?
O6 C14 C15 F17 -7.6(4) . . . . ?
C13 C14 C15 F17 173.9(3) . . . . ?
O6 C14 C15 F16 -127.9(3) . . . . ?
C13 C14 C15 F16 53.6(4) . . . . ?
O6 C14 C15 F18 113.2(3) . . . . ?
C13 C14 C15 F18 -65.2(4) . . . . ?
Gd1 O5 C12 C13 8.2(6) . . . . ?
Gd1 O5 C12 C11 -173.0(2) . . . . ?
C14 C13 C12 O5 6.2(6) . . . . ?
C14 C13 C12 C11 -172.6(3) . . . . ?
F13 C11 C12 O5 56.4(5) . . . . ?
F15 C11 C12 O5 -173.0(4) . . . . ?
F14 C11 C12 O5 -55.7(4) . . . . ?
F13 C11 C12 C13 -124.6(4) . . . . ?
F15 C11 C12 C13 5.9(6) . . . . ?
F14 C11 C12 C13 123.2(4) . . . . ?
O3 C2 C1 F1 72.1(5) . . . . ?
C3 C2 C1 F1 -108.1(4) . . . . ?
O3 C2 C1 F3 -167.4(4) . . . . ?
C3 C2 C1 F3 12.4(6) . . . . ?
O3 C2 C1 F2 -45.8(5) . . . . ?
C3 C2 C1 F2 134.0(4) . . . . ?
O8 N5 C28 N6 177.6(3) . . . . ?
C32 N5 C28 N6 -10.2(3) . . . . ?
O8 N5 C28 C26 -3.7(5) . . . . ?
C32 N5 C28 C26 168.5(3) . . . . ?
O9 N6 C28 N5 174.5(3) . . . . ?
C29 N6 C28 N5 -11.4(3) . . . . ?
O9 N6 C28 C26 -4.2(5) . . . . ?
C29 N6 C28 C26 169.9(3) . . . . ?
C25 C26 C28 N5 167.4(3) . . . . ?
C27 C26 C28 N5 -14.7(4) . . . . ?
C25 C26 C28 N6 -14.0(4) . . . . ?
C27 C26 C28 N6 163.9(3) . . . . ?
O9 N6 C29 C31 -36.3(4) . . . . ?
C28 N6 C29 C31 149.2(3) . . . . ?
O9 N6 C29 C30 83.3(4) . . . . ?
C28 N6 C29 C30 -91.2(4) . . . . ?
O9 N6 C29 C32 -158.8(3) . . . . ?
C28 N6 C29 C32 26.7(3) . . . . ?
O8 N5 C32 C33 -39.1(4) . . . . ?
C28 N5 C32 C33 148.2(3) . . . . ?
O8 N5 C32 C34 81.0(4) . . . . ?
C28 N5 C32 C34 -91.7(3) . . . . ?
O8 N5 C32 C29 -161.3(3) . . . . ?
C28 N5 C32 C29 26.0(3) . . . . ?
N6 C29 C32 N5 -29.1(3) . . . . ?
C31 C29 C32 N5 -148.1(3) . . . . ?
C30 C29 C32 N5 83.4(3) . . . . ?
N6 C29 C32 C33 -146.9(3) . . . . ?
C31 C29 C32 C33 94.1(4) . . . . ?
C30 C29 C32 C33 -34.4(4) . . . . ?
N6 C29 C32 C34 83.0(3) . . . . ?
C31 C29 C32 C34 -36.0(4) . . . . ?
C30 C29 C32 C34 -164.5(3) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C26 C25 C24 N1 -178.1(3) . . . 4_544 ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C23 C24 N1 177.6(3) . . . 4_544 ?
C35 C36 O1C C37A 165.0(5) . . . . ?
C35 C36 O1C C37B -152.9(6) . . . . ?
C36 O1C C37A C38A 91.2(7) . . . . ?
C36 O1C C37B C38B -86.6(9) . . . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.087

