# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20161107-xyy-48
_database_code_depnum_ccdc_archive 'CCDC 1890974'
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H22 F6 Gd N O7 S2'
_chemical_formula_sum            'C28 H22 F6 Gd N O7 S2'
_chemical_formula_weight         819.84
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.4224(8)
_cell_length_b                   16.1333(9)
_cell_length_c                   21.6118(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.120(5)
_cell_angle_gamma                90.00
_cell_volume                     6255.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3994
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1325
_cell_measurement_theta_min      3.1270
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   46.00   75.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -35.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040 -178.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00   37.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   19.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   50.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   57.0000  -30.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0055405000
_diffrn_orient_matrix_UB_12      -0.0209672000
_diffrn_orient_matrix_UB_13      -0.0296000000
_diffrn_orient_matrix_UB_21      0.0326249000
_diffrn_orient_matrix_UB_22      0.0188387000
_diffrn_orient_matrix_UB_23      -0.0057970000
_diffrn_orient_matrix_UB_31      0.0216375000
_diffrn_orient_matrix_UB_32      -0.0337094000
_diffrn_orient_matrix_UB_33      0.0150130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4154
_reflns_number_total             5508
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0598P)²+51.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, C0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C2, C3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C25(H25), C20(H20), C13(H13), C21(H21), C23(H23), C1(H1A),
 C16(H16), C2(H2), C22(H22), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.27891(2) 0.37035(3) 0.49281(2) 0.04042(17) Uani 1 d . . . .
S1 S 0.3842(2) 0.2389(2) 0.70469(19) 0.0898(10) Uani 1 d . . . U
S2 S 0.3887(2) 0.2775(3) 0.3027(2) 0.1089(14) Uani 1 d . . . .
O1 O 0.3111(3) 0.3439(4) 0.6035(3) 0.0518(16) Uani 1 d . . . .
O3 O 0.1795(3) 0.2769(4) 0.4944(3) 0.0455(15) Uani 1 d . . . .
O6 O 0.3103(3) 0.3510(4) 0.3912(3) 0.0564(17) Uani 1 d . . . .
O9 O 0.0912(3) 0.1849(4) 0.4804(3) 0.0532(17) Uani 1 d . . . .
O5 O 0.1906(3) 0.4375(5) 0.4143(3) 0.0588(18) Uani 1 d . . . .
O2 O 0.2065(4) 0.4549(4) 0.5443(3) 0.0596(18) Uani 1 d . . . .
O7 O 0.3550(3) 0.4832(4) 0.5034(3) 0.0558(17) Uani 1 d . . . .
C3 C 0.2948(4) 0.3175(5) 0.7758(3) 0.0282(16) Uani 1 d . . . U
N1 N 0.4897(4) 0.4785(5) 0.5781(3) 0.0432(17) Uani 1 d . . . .
H1 H 0.4536 0.4505 0.5554 0.052 Uiso 1 calc . . R .
C19 C 0.3601(5) 0.5644(5) 0.5027(4) 0.042(2) Uani 1 d . . . .
C24 C 0.4273(5) 0.6039(5) 0.5332(4) 0.043(2) Uani 1 d . . . .
C10 C 0.1100(4) 0.2587(6) 0.4773(4) 0.042(2) Uani 1 d . . . .
C5 C 0.2829(5) 0.3543(6) 0.6502(4) 0.046(2) Uani 1 d . . . .
C7 C 0.1900(5) 0.4528(6) 0.5965(5) 0.055(3) Uani 1 d . . . .
C6 C 0.2220(6) 0.4086(6) 0.6491(5) 0.060(3) Uani 1 d . . . .
H6 H 0.2034 0.4140 0.6855 0.072 Uiso 1 calc . . R .
F4 F 0.0579(5) 0.4758(8) 0.3214(6) 0.166(5) Uani 1 d . . . .
C14 C 0.2884(5) 0.3833(6) 0.3368(5) 0.052(2) Uani 1 d . . . .
C25 C 0.4887(5) 0.5585(6) 0.5693(4) 0.046(2) Uani 1 d . . . .
H25 H 0.5313 0.5881 0.5880 0.055 Uiso 1 calc . . R .
C12 C 0.1867(6) 0.4614(7) 0.3589(5) 0.059(3) Uani 1 d . . . .
C20 C 0.3046(6) 0.6141(6) 0.4710(5) 0.059(3) Uani 1 d . . . .
H20 H 0.2606 0.5898 0.4488 0.071 Uiso 1 calc . . R .
C0AA C 0.3161(5) 0.3068(6) 0.7080(4) 0.055(2) Uani 1 d . . . U
F5 F 0.1087(6) 0.5722(8) 0.3739(5) 0.169(5) Uani 1 d . . . .
F6 F 0.1202(6) 0.5545(7) 0.2801(5) 0.154(4) Uani 1 d . . . .
C13 C 0.2319(6) 0.4403(7) 0.3200(5) 0.059(3) Uani 1 d . . . .
H13 H 0.2244 0.4654 0.2803 0.070 Uiso 1 calc . . R .
C21 C 0.3108(7) 0.6963(8) 0.4705(6) 0.072(3) Uani 1 d . . . .
H21 H 0.2703 0.7274 0.4494 0.086 Uiso 1 calc . . R .
C26 C 0.5461(6) 0.4320(7) 0.6228(5) 0.065(3) Uani 1 d . . . .
H26A H 0.5921 0.4635 0.6333 0.078 Uiso 1 calc . . R .
H26B H 0.5559 0.3799 0.6039 0.078 Uiso 1 calc . . R .
F1 F 0.1120(7) 0.5201(8) 0.6543(5) 0.186(6) Uani 1 d . . . .
C23 C 0.4334(6) 0.6909(6) 0.5315(5) 0.060(3) Uani 1 d . . . .
H23 H 0.4777 0.7162 0.5520 0.072 Uiso 1 calc . . R .
C1 C 0.3926(7) 0.2099(7) 0.7794(6) 0.076(4) Uani 1 d . . . .
H1A H 0.4255 0.1689 0.7987 0.091 Uiso 1 calc . . R .
C15 C 0.3256(6) 0.3546(7) 0.2860(5) 0.068(3) Uani 1 d . . . .
F2 F 0.0696(6) 0.4983(9) 0.5601(7) 0.201(6) Uani 1 d . . . U
C16 C 0.3149(6) 0.3770(8) 0.2229(5) 0.075(4) Uani 1 d . . . .
H16 H 0.2819 0.4187 0.2050 0.090 Uiso 1 calc . . R .
C11 C 0.1209(8) 0.5194(10) 0.3343(6) 0.084(4) Uani 1 d . . . .
C4 C 0.0544(5) 0.3240(7) 0.4562(6) 0.076(4) Uani 1 d . . . .
H4A H 0.0750 0.3657 0.4334 0.114 Uiso 1 calc . . GR .
H4B H 0.0410 0.3487 0.4925 0.114 Uiso 1 calc . . GR .
H4C H 0.0109 0.3005 0.4289 0.114 Uiso 1 calc . . GR .
C2 C 0.3473(6) 0.2511(7) 0.8100(6) 0.069(3) Uani 1 d . . . U
H2 H 0.3484 0.2388 0.8522 0.083 Uiso 1 calc . . R .
C22 C 0.3766(7) 0.7377(7) 0.5008(7) 0.076(4) Uani 1 d . . . .
H22 H 0.3804 0.7951 0.4996 0.092 Uiso 1 calc . . R .
C27 C 0.5180(8) 0.4153(9) 0.6832(6) 0.086(4) Uani 1 d . . . .
H27A H 0.4687 0.3907 0.6712 0.103 Uiso 1 calc . . R .
H27B H 0.5507 0.3752 0.7090 0.103 Uiso 1 calc . . R .
C8 C 0.1256(10) 0.5107(13) 0.6013(7) 0.116(7) Uani 1 d . . . .
F3 F 0.1411(10) 0.5872(8) 0.5881(8) 0.231(9) Uani 1 d . . . .
C17 C 0.3551(11) 0.3348(15) 0.1889(9) 0.132(7) Uani 1 d . . . .
H17 H 0.3532 0.3434 0.1460 0.159 Uiso 1 calc . . R .
C18 C 0.3997(10) 0.2765(14) 0.2266(9) 0.129(7) Uani 1 d . . . .
H18 H 0.4319 0.2410 0.2120 0.155 Uiso 1 calc . . R .
C28 C 0.5141(12) 0.4850(10) 0.7198(7) 0.125(6) Uani 1 d . . . .
H28A H 0.4840 0.5250 0.6917 0.150 Uiso 1 calc . . R .
H28B H 0.5642 0.5076 0.7310 0.150 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 4.0574(9) 7_556 ?
Gd1 O1 2.369(6) . ?
Gd1 O3 2.492(6) 7_556 ?
Gd1 O3 2.378(6) . ?
Gd1 O6 2.414(7) . ?
Gd1 O9 2.495(6) 7_556 ?
Gd1 O5 2.334(6) . ?
Gd1 O2 2.356(7) . ?
Gd1 O7 2.277(6) . ?
Gd1 C10 2.888(8) 7_556 ?
S1 C0AA 1.680(11) . ?
S1 C1 1.655(12) . ?
S2 C15 1.684(13) . ?
S2 C18 1.704(17) . ?
O1 C5 1.248(10) . ?
O3 Gd1 2.492(6) 7_556 ?
O3 C10 1.284(9) . ?
O6 C14 1.267(11) . ?
O9 Gd1 2.495(6) 7_556 ?
O9 C10 1.245(10) . ?
O5 C12 1.244(11) . ?
O2 C7 1.236(11) . ?
O7 C19 1.313(10) . ?
C3 C0AA 1.609(12) . ?
C3 C2 1.519(13) . ?
N1 H1 0.8600 . ?
N1 C25 1.305(11) . ?
N1 C26 1.455(11) . ?
C19 C24 1.416(12) . ?
C19 C20 1.356(13) . ?
C24 C25 1.422(13) . ?
C24 C23 1.409(13) . ?
C10 Gd1 2.888(8) 7_556 ?
C10 C4 1.469(13) . ?
C5 C6 1.419(13) . ?
C5 C0AA 1.474(13) . ?
C7 C6 1.358(14) . ?
C7 C8 1.532(15) . ?
C6 H6 0.9300 . ?
F4 C11 1.332(16) . ?
C14 C13 1.375(14) . ?
C14 C15 1.493(14) . ?
C25 H25 0.9300 . ?
C12 C13 1.354(14) . ?
C12 C11 1.528(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.331(15) . ?
F5 C11 1.264(16) . ?
F6 C11 1.298(14) . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.408(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.533(15) . ?
F1 C8 1.236(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.338(15) . ?
C1 H1A 0.9300 . ?
C1 C2 1.350(16) . ?
C15 C16 1.383(16) . ?
F2 C8 1.216(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.385(18) . ?
C8 F3 1.31(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(3) . ?
C18 H18 0.9300 . ?
C28 C28 1.51(3) 2_656 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Gd1 76.11(17) . 7_556 ?
O1 Gd1 O3 83.6(2) . . ?
O1 Gd1 O3 73.5(2) . 7_556 ?
O1 Gd1 O6 146.9(2) . . ?
O1 Gd1 O9 72.2(2) . 7_556 ?
O1 Gd1 C10 69.0(2) . 7_556 ?
O3 Gd1 Gd1 34.49(14) . 7_556 ?
O3 Gd1 Gd1 32.71(12) 7_556 7_556 ?
O3 Gd1 O3 67.2(2) . 7_556 ?
O3 Gd1 O6 106.0(2) . . ?
O3 Gd1 O9 51.63(19) 7_556 7_556 ?
O3 Gd1 O9 118.1(2) . 7_556 ?
O3 Gd1 C10 92.8(2) . 7_556 ?
O3 Gd1 C10 26.3(2) 7_556 7_556 ?
O6 Gd1 Gd1 93.85(16) . 7_556 ?
O6 Gd1 O3 81.2(2) . 7_556 ?
O6 Gd1 O9 75.5(2) . 7_556 ?
O6 Gd1 C10 78.8(2) . 7_556 ?
O9 Gd1 Gd1 83.97(15) 7_556 7_556 ?
O9 Gd1 C10 25.4(2) 7_556 7_556 ?
O5 Gd1 Gd1 110.39(18) . 7_556 ?
O5 Gd1 O1 142.3(2) . . ?
O5 Gd1 O3 83.9(2) . . ?
O5 Gd1 O3 132.0(2) . 7_556 ?
O5 Gd1 O6 70.7(2) . . ?
O5 Gd1 O9 143.9(2) . 7_556 ?
O5 Gd1 O2 72.5(2) . . ?
O5 Gd1 C10 147.0(2) . 7_556 ?
O2 Gd1 Gd1 109.37(18) . 7_556 ?
O2 Gd1 O1 70.5(2) . . ?
O2 Gd1 O3 133.8(2) . 7_556 ?
O2 Gd1 O3 80.8(2) . . ?
O2 Gd1 O6 141.5(2) . . ?
O2 Gd1 O9 135.5(2) . 7_556 ?
O2 Gd1 C10 139.5(2) . 7_556 ?
O7 Gd1 Gd1 157.47(16) . 7_556 ?
O7 Gd1 O1 92.0(2) . . ?
O7 Gd1 O3 125.7(2) . 7_556 ?
O7 Gd1 O3 164.5(2) . . ?
O7 Gd1 O6 85.8(2) . . ?
O7 Gd1 O9 74.1(2) . 7_556 ?
O7 Gd1 O5 90.8(2) . . ?
O7 Gd1 O2 83.7(3) . . ?
O7 Gd1 C10 99.5(2) . 7_556 ?
C10 Gd1 Gd1 58.54(17) 7_556 7_556 ?
C1 S1 C0AA 92.7(6) . . ?
C15 S2 C18 91.6(9) . . ?
C5 O1 Gd1 137.6(6) . . ?
Gd1 O3 Gd1 112.8(2) . 7_556 ?
C10 O3 Gd1 94.3(5) . 7_556 ?
C10 O3 Gd1 149.6(6) . . ?
C14 O6 Gd1 134.4(6) . . ?
C10 O9 Gd1 95.2(5) . 7_556 ?
C12 O5 Gd1 136.3(7) . . ?
C7 O2 Gd1 134.4(6) . . ?
C19 O7 Gd1 147.1(6) . . ?
C2 C3 C0AA 96.2(8) . . ?
C25 N1 H1 116.9 . . ?
C25 N1 C26 126.2(8) . . ?
C26 N1 H1 116.9 . . ?
O7 C19 C24 120.1(8) . . ?
O7 C19 C20 123.3(9) . . ?
C20 C19 C24 116.6(8) . . ?
C19 C24 C25 121.7(8) . . ?
C23 C24 C19 120.2(9) . . ?
C23 C24 C25 118.0(9) . . ?
O3 C10 Gd1 59.4(4) . 7_556 ?
O3 C10 C4 120.3(8) . . ?
O9 C10 Gd1 59.4(4) . 7_556 ?
O9 C10 O3 118.4(8) . . ?
O9 C10 C4 121.4(8) . . ?
C4 C10 Gd1 174.8(7) . 7_556 ?
O1 C5 C6 122.9(9) . . ?
O1 C5 C0AA 116.5(9) . . ?
C6 C5 C0AA 120.7(9) . . ?
O2 C7 C6 129.0(9) . . ?
O2 C7 C8 113.6(10) . . ?
C6 C7 C8 117.4(10) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(9) . . ?
C7 C6 H6 119.0 . . ?
O6 C14 C13 125.7(9) . . ?
O6 C14 C15 116.9(10) . . ?
C13 C14 C15 117.4(10) . . ?
N1 C25 C24 124.9(8) . . ?
N1 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
O5 C12 C13 127.6(10) . . ?
O5 C12 C11 113.1(10) . . ?
C13 C12 C11 119.3(10) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.5(11) . . ?
C21 C20 H20 118.7 . . ?
C3 C0AA S1 116.6(6) . . ?
C5 C0AA S1 118.3(7) . . ?
C5 C0AA C3 125.1(9) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 C14 122.7(10) . . ?
C12 C13 H13 118.7 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.3(10) . . ?
C22 C21 H21 118.8 . . ?
N1 C26 H26A 109.9 . . ?
N1 C26 H26B 109.9 . . ?
N1 C26 C27 109.1(8) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(10) . . ?
C22 C23 H23 119.4 . . ?
S1 C1 H1A 123.0 . . ?
C2 C1 S1 114.0(9) . . ?
C2 C1 H1A 123.0 . . ?
C14 C15 S2 118.8(9) . . ?
C16 C15 S2 110.0(9) . . ?
C16 C15 C14 131.2(11) . . ?
C15 C16 H16 122.1 . . ?
C17 C16 C15 115.8(15) . . ?
C17 C16 H16 122.1 . . ?
F4 C11 C12 109.5(12) . . ?
F5 C11 F4 102.5(13) . . ?
F5 C11 C12 115.2(11) . . ?
F5 C11 F6 110.6(14) . . ?
F6 C11 F4 102.2(12) . . ?
F6 C11 C12 115.2(12) . . ?
C10 C4 H4A 109.5 . . ?
C10 C4 H4B 109.5 . . ?
C10 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.3(10) . . ?
C1 C2 H2 119.8 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.1(10) . . ?
C23 C22 H22 121.4 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.5(12) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
F1 C8 C7 117.3(11) . . ?
F1 C8 F3 100.7(15) . . ?
F2 C8 C7 113.0(12) . . ?
F2 C8 F1 112.5(19) . . ?
F2 C8 F3 100.8(15) . . ?
F3 C8 C7 110.4(17) . . ?
C16 C17 H17 124.8 . . ?
C16 C17 C18 110.5(16) . . ?
C18 C17 H17 124.8 . . ?
S2 C18 H18 123.9 . . ?
C17 C18 S2 112.1(14) . . ?
C17 C18 H18 123.9 . . ?
C27 C28 C28 124.4(10) . 2_656 ?
C27 C28 H28A 106.2 . . ?
C27 C28 H28B 106.2 . . ?
C28 C28 H28A 106.2 2_656 . ?
C28 C28 H28B 106.2 2_656 . ?
H28A C28 H28B 106.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
