# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1231
_database_code_depnum_ccdc_archive 'CCDC 2321488'
loop_
_audit_author_name
_audit_author_address
'Qing-Lun Wang'
;Nankai university
China
;
_audit_update_record             
;
2023-12-23 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Gd
_chemical_formula_moiety         '0.25(C100 H84 Gd4 N24 O40)'
_chemical_formula_sum            'C25 H21 Gd N6 O10'
_chemical_formula_weight         722.73
_chemical_absolute_configuration ad
_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'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.9056(13)
_cell_length_b                   8.9056(13)
_cell_length_c                   33.485(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2655.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8592
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8944
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'Rigaku Inc., 2008 was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1428
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22667
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9208
	          2theta: -24.9198
scan:
	Number of images: 150
	           Slice: -115.0000 - 35.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9208
	          2theta: -24.9198
scan:
	Number of images: 120
	           Slice: -115.0000 - 5.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9208
	          2theta: -24.9198
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             1964
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0189
_diffrn_orient_matrix_UB_12      -0.1103
_diffrn_orient_matrix_UB_13      -0.0097
_diffrn_orient_matrix_UB_21      0.0700
_diffrn_orient_matrix_UB_22      0.0043
_diffrn_orient_matrix_UB_23      0.0877
_diffrn_orient_matrix_UB_31      -0.0228
_diffrn_orient_matrix_UB_32      -0.0055
_diffrn_orient_matrix_UB_33      0.0185
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2921
_reflns_number_total             3153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Flack x determined using 1055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.158
_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)+(0.0529P)²+5.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5-C13 = O6-C13
 1.3 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O5, O6, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O6(0.5) C13(0.5) H13(0.5)
5.a Riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.66663(4) -0.33337(4) 0.500000 0.01711(17) Uani 1 2 d S T P . .
O1 O 0.5282(7) -0.2526(7) 0.44175(19) 0.0298(14) Uani 1 1 d . U . . .
O2 O 0.6644(7) -0.0763(6) 0.47138(17) 0.0252(12) Uani 1 1 d . U . . .
O3 O 0.3479(7) -0.1729(6) 0.30490(16) 0.0232(11) Uani 1 1 d . U . . .
O4 O 0.2739(7) 0.0544(7) 0.28720(17) 0.0259(12) Uani 1 1 d . U . . .
O5 O 0.4780(7) -0.5220(7) 0.500000 0.048(2) Uani 1 2 d DS TU P . .
O6 O 0.336(3) -0.702(3) 0.5228(10) 0.135(8) Uani 0.5 1 d D U . A -1
N1 N 0.5432(9) 0.3920(8) 0.3903(2) 0.0301(18) Uani 1 1 d . . . . .
H1 H 0.517798 0.417678 0.414747 0.036 Uiso 1 1 d R . . . .
N2 N 0.5736(10) 0.6207(9) 0.2968(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.510145 0.696312 0.298218 0.049 Uiso 1 1 calc R . . . .
N3 N 0.7483(10) 0.4739(11) 0.2757(3) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.822302 0.437347 0.261204 0.052 Uiso 1 1 calc R . . . .
C1 C 0.5394(8) -0.0111(10) 0.4104(2) 0.0212(15) Uani 1 1 d . . . . .
C2 C 0.4668(9) -0.0673(9) 0.3765(2) 0.0231(17) Uani 1 1 d . . . . .
H2A H 0.447900 -0.171924 0.374015 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4232(9) 0.0293(9) 0.3469(2) 0.0200(16) Uani 1 1 d . . . . .
C4 C 0.4447(9) 0.1835(9) 0.3509(3) 0.0238(17) Uani 1 1 d . . . . .
H4 H 0.411836 0.250406 0.330635 0.029 Uiso 1 1 calc R . . . .
C5 C 0.5151(9) 0.2386(8) 0.3852(2) 0.0205(16) Uani 1 1 d . . . . .
C6 C 0.5644(8) 0.1407(9) 0.4139(2) 0.0203(16) Uani 1 1 d . . . . .
H6 H 0.616507 0.178196 0.436581 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5798(10) -0.1193(9) 0.4428(2) 0.0233(18) Uani 1 1 d . . . . .
C8 C 0.3465(9) -0.0323(8) 0.3101(2) 0.0198(15) Uani 1 1 d . . . . .
C9 C 0.4943(12) 0.5041(11) 0.3628(2) 0.0350(17) Uani 1 1 d . . . . .
H9A H 0.499998 0.603651 0.375855 0.042 Uiso 1 1 calc R . . . .
H9B H 0.387857 0.485207 0.355848 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5851(10) 0.5074(10) 0.3254(3) 0.0310(19) Uani 1 1 d . . . . .
C11 C 0.6925(12) 0.4144(13) 0.3099(3) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.723528 0.321994 0.321442 0.053 Uiso 1 1 calc R . . . .
C12 C 0.6685(13) 0.6004(13) 0.2679(3) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.680083 0.663227 0.245174 0.053 Uiso 1 1 calc R . . . .
C13 C 0.473(3) -0.651(2) 0.5164(9) 0.080(8) Uani 0.5 1 d D U . A -1
H13 H 0.560655 -0.705457 0.523408 0.097 Uiso 0.5 1 calc R . . A -1


_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 2.417(6) . ?
Gd1 O1 2.417(6) 7_646 ?
Gd1 O2 2.482(6) . ?
Gd1 O2 2.482(6) 7_646 ?
Gd1 O3 2.447(5) 3_545 ?
Gd1 O3 2.447(5) 6_545 ?
Gd1 O4 2.517(6) 6_545 ?
Gd1 O4 2.517(6) 3_545 ?
Gd1 O5 2.376(9) . ?
O1 C7 1.273(10) . ?
O2 C7 1.277(10) . ?
O3 C8 1.264(9) . ?
O4 C8 1.267(9) . ?
O5 C13 1.270(12) . ?
O6 C13 1.319(13) . ?
N1 H1 0.8791 . ?
N1 C5 1.399(10) . ?
N1 C9 1.427(11) . ?
N2 H2 0.8800 . ?
N2 C10 1.395(12) . ?
N2 C12 1.298(13) . ?
N3 H3 0.8800 . ?
N3 C11 1.358(14) . ?
N3 C12 1.357(14) . ?
C1 C2 1.400(11) . ?
C1 C6 1.375(12) . ?
C1 C7 1.495(11) . ?
C2 H2A 0.9500 . ?
C2 C3 1.370(11) . ?
C3 C4 1.393(11) . ?
C3 C8 1.509(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(11) . ?
C5 C6 1.371(10) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.492(13) . ?
C10 C11 1.366(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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 O1 162.7(3) . 7_646 ?
O1 Gd1 O2 141.7(2) . 7_646 ?
O1 Gd1 O2 53.82(19) 7_646 7_646 ?
O1 Gd1 O2 141.7(2) 7_646 . ?
O1 Gd1 O2 53.82(19) . . ?
O1 Gd1 O3 73.9(2) . 6_545 ?
O1 Gd1 O3 114.9(2) . 3_545 ?
O1 Gd1 O3 73.9(2) 7_646 3_545 ?
O1 Gd1 O3 114.9(2) 7_646 6_545 ?
O1 Gd1 O4 91.6(2) . 6_545 ?
O1 Gd1 O4 91.6(2) 7_646 3_545 ?
O1 Gd1 O4 83.5(2) . 3_545 ?
O1 Gd1 O4 83.5(2) 7_646 6_545 ?
O2 Gd1 O2 99.4(3) 7_646 . ?
O2 Gd1 O4 80.5(2) 7_646 6_545 ?
O2 Gd1 O4 80.5(2) . 3_545 ?
O2 Gd1 O4 122.22(19) . 6_545 ?
O2 Gd1 O4 122.22(19) 7_646 3_545 ?
O3 Gd1 O2 71.44(19) 6_545 7_646 ?
O3 Gd1 O2 72.20(19) 3_545 7_646 ?
O3 Gd1 O2 71.45(19) 3_545 . ?
O3 Gd1 O2 72.20(19) 6_545 . ?
O3 Gd1 O3 122.3(3) 3_545 6_545 ?
O3 Gd1 O4 151.5(2) 6_545 3_545 ?
O3 Gd1 O4 52.82(17) 3_545 3_545 ?
O3 Gd1 O4 151.5(2) 3_545 6_545 ?
O3 Gd1 O4 52.82(17) 6_545 6_545 ?
O4 Gd1 O4 146.9(3) 6_545 3_545 ?
O5 Gd1 O1 81.37(15) . 7_646 ?
O5 Gd1 O1 81.37(15) . . ?
O5 Gd1 O2 130.28(14) . 7_646 ?
O5 Gd1 O2 130.28(14) . . ?
O5 Gd1 O3 118.85(12) . 3_545 ?
O5 Gd1 O3 118.85(13) . 6_545 ?
O5 Gd1 O4 73.47(13) . 6_545 ?
O5 Gd1 O4 73.47(13) . 3_545 ?
C7 O1 Gd1 94.1(5) . . ?
C7 O2 Gd1 91.0(5) . . ?
C8 O3 Gd1 94.3(4) . 4_554 ?
C8 O4 Gd1 91.0(5) . 4_554 ?
C13 O5 Gd1 131.4(13) . . ?
C5 N1 H1 108.8 . . ?
C5 N1 C9 123.3(7) . . ?
C9 N1 H1 109.9 . . ?
C10 N2 H2 124.4 . . ?
C12 N2 H2 124.4 . . ?
C12 N2 C10 111.3(8) . . ?
C11 N3 H3 126.4 . . ?
C12 N3 H3 126.4 . . ?
C12 N3 C11 107.1(9) . . ?
C2 C1 C7 118.0(8) . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 C7 122.2(7) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 C8 119.3(7) . . ?
C4 C3 C8 120.0(7) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 N1 121.6(7) . . ?
C6 C5 N1 118.5(7) . . ?
C6 C5 C4 119.8(7) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
O1 C7 Gd1 59.0(4) . . ?
O1 C7 O2 120.8(8) . . ?
O1 C7 C1 119.6(7) . . ?
O2 C7 Gd1 62.0(4) . . ?
O2 C7 C1 119.5(7) . . ?
C1 C7 Gd1 176.2(6) . . ?
O3 C8 Gd1 59.3(4) . 4_554 ?
O3 C8 O4 121.6(7) . . ?
O3 C8 C3 117.9(7) . . ?
O4 C8 Gd1 62.5(4) . 4_554 ?
O4 C8 C3 120.2(7) . . ?
C3 C8 Gd1 170.6(5) . 4_554 ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 113.0(8) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N2 C10 C9 123.4(8) . . ?
C11 C10 N2 103.3(9) . . ?
C11 C10 C9 133.3(9) . . ?
N3 C11 C10 109.9(10) . . ?
N3 C11 H11 125.1 . . ?
C10 C11 H11 125.1 . . ?
N2 C12 N3 108.3(9) . . ?
N2 C12 H12 125.8 . . ?
N3 C12 H12 125.8 . . ?
O5 C13 O6 114(2) . . ?
O5 C13 H13 122.8 . . ?
O6 C13 H13 122.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O3 0.88 1.87 2.737(10) 168.3 1_565 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.011 0.282 0.201 40.0 10.5 ?
2 -0.011 0.718 0.701 40.0 8.6 ?
3 0.218 0.511 0.451 40.0 11.3 ?
4 0.282 0.011 0.799 40.0 9.7 ?
5 0.489 0.782 0.049 40.0 10.6 ?
6 0.511 0.218 0.549 40.0 12.3 ?
7 0.718 -0.011 0.299 40.0 10.3 ?
8 0.782 0.489 0.951 40.0 10.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
