# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_edl22-8-100k
_database_code_depnum_ccdc_archive 'CCDC 2160787'
loop_
_audit_author_name
_audit_author_address
'Olivier Perez'
;CNRS
France
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT070_edl22-8-100k        
;
PROBLEM: Duplicate Atomic Label on INPUT ................         O5 Note
RESPONSE: I do not observe any Duplicate Atomic Label on INPUT
;
_vrf_PLAT201_edl22-8-100k        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         30 Report
RESPONSE: The structure is affected by a very strong disorder; 2/3 of the atoms are disordered. We have chosen to treat this disorder by splitting these atoms into two positions. In order to stabilise this model we decided to keep an isotropic ADP for each of the 30 pairs of disordered atoms.
;
_vrf_PLAT342_edl22-8-100k        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.
RESPONSE: The structure is strongly disordered.
;
_vrf_PLAT987_edl22-8-100k        
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack parameter is equal to 0.127(18) and is not so far to 0. It is compatible with the information provided by the chemist and the use of an enantiopur ligand
;
# Added during the CSD deposition process: Tuesday 22 March 2022 10:49 AM
# end Validation Reply Form

_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Gd2(L)2(ox)2(H2O)2]'
_chemical_formula_moiety         'C22 H26 Gd2 N4 O18'
_chemical_formula_sum            'C22 H26 Gd2 N4 O18'
_chemical_formula_weight         948.97
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H26 Gd2 N4 O18'
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'
Gd Gd -8.8380 11.9157 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.3086(2)
_cell_length_b                   9.3808(3)
_cell_length_c                   10.0861(2)
_cell_angle_alpha                89.734(2)
_cell_angle_beta                 96.507(2)
_cell_angle_gamma                111.164(3)
_cell_volume                     727.82(4)
_cell_formula_units_Z            1.000000
_cell_measurement_reflns_used    12972
_cell_measurement_temperature    105(7)
_cell_measurement_theta_max      75.5230
_cell_measurement_theta_min      5.0220
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    29.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0822
0 0 1 0.0309
0 0 -1 0.0218
1 -1 1 0.0564
0 1 0 0.0838
-1 0 0 0.0379
2 -1 0 0.0789
0 0 0 0.0437
0 0 0 0.0491

_exptl_crystal_size_max          0.192000
_exptl_crystal_size_mid          0.153000
_exptl_crystal_size_min          0.005300
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1685 1.0415 0.6023 0.1000 0.0000 0.2000
-0.0038 -0.3549 1.4115 0.1000 0.2000 0.0000
0.0038 0.3549 -1.4115 -0.1000 -0.2000 0.0000
0.8130 -1.0674 0.5865 -0.1000 0.2000 0.0000
-0.0338 1.3971 0.1028 0.1000 -0.1000 0.2000
-1.1876 0.0265 -0.2769 0.1000 -0.1000 -0.2000
1.5098 -1.0809 0.2690 -0.2000 0.2000 0.1000
-0.2885 -0.3427 -0.0949 0.0000 0.0000 -0.1000
0.4084 -0.3562 -0.4125 -0.1000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16541
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.984
_diffrn_reflns_theta_min         4.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger 1M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50    1.00    --   -2.25 108.00 -76.00   50
  2  ω     22.00  86.00   0.50    1.00    --   44.72-108.00-173.00  128
  3  ω     43.00  70.00   0.50    2.00    --  107.75-108.00-173.00   54
  4  ω    124.00 150.00   0.50    2.00    --  107.75 108.00 -76.00   52
  5  ω     -4.00  28.00   0.50    1.00    --   -2.25 -94.00 -90.00   64
  6  ω    -10.00  22.00   0.50    1.00    --   -2.25 -94.00  90.00   64
  7  ω    -32.00  -6.00   0.50    1.00    --   14.00 116.00-103.38   52
  8  ω     -1.00  24.00   0.50    1.00    --   34.00  94.00-155.55   50
  9  ω     39.00  83.00   0.50    1.00    --   44.72-125.00 120.00   88
 10  ω     31.00  58.00   0.50    1.00    --   44.72 -57.00 -30.00   54
 11  ω    -21.00  27.00   0.50    1.00    --   44.72 -57.00 -30.00   96
 12  ω     35.00  94.00   0.50    1.00    --   44.72-125.00 -90.00  118
 13  ω     24.00  51.00   0.50    1.00    --   50.00  74.00  20.75   54
 14  ω     17.00  42.00   0.50    1.00    --   50.00  92.00 -45.08   50
 15  ω     16.00  41.00   0.50    1.00    --   50.00  92.00 145.04   50
 16  ω     16.00  41.00   0.50    1.00    --   50.00  92.00  18.71   50
 17  ω     17.00  42.00   0.50    1.00    --   50.00  90.00-134.21   50
 18  ω     16.00  41.00   0.50    1.00    --   50.00  92.00  74.82   50
 19  ω     17.00  42.00   0.50    1.00    --   50.00  90.00 -96.54   50
 20  ω     61.00 104.00   0.50    1.00    --   50.00  74.00  20.75   86
 21  ω     81.00 114.00   0.50    1.00    --   54.00  74.00 130.67   66
 22  ω     30.00  55.00   0.50    1.00    --   54.00  74.00 130.67   50
 23  ω     35.00  69.00   0.50    1.00    --   62.00  77.00 -79.71   68
 24  ω     37.00  67.00   0.50    1.00    --   62.00  76.00-106.72   60
 25  ω     35.00  66.00   0.50    1.00    --   62.00  77.00  59.13   62
 26  ω     83.00 109.00   0.50    1.00    --   62.00  76.00-106.72   52
 27  ω     94.00 123.00   0.50    1.00    --   62.00  76.00 -56.93   58
 28  ω     38.00  66.00   0.50    1.00    --   62.00  76.00 -56.93   56
 29  ω     39.00  75.00   0.50    1.00    --   62.00  77.00 -21.86   72
 30  ω     35.00  75.00   0.50    1.00    --   62.00  77.00-170.71   80
 31  ω     40.00  66.00   0.50    1.00    --   66.00  76.00  32.00   52
 32  ω     46.00  71.00   0.50    1.00    --   66.00  65.00 153.83   50
 33  ω     91.00 116.00   0.50    1.00    --   66.00  72.00 159.08   50
 34  ω     41.00  80.00   0.50    1.00    --   66.00  72.00 159.08   78
 35  ω    107.00 132.00   0.50    1.00    --   70.00  68.00   4.12   50
 36  ω     47.00  82.00   0.50    1.00    --   70.00  68.00   4.12   70
 37  ω    113.00 139.00   0.50    1.00    --   74.00  61.00-149.75   52
 38  ω     55.00  84.00   0.50    1.00    --   74.00  61.00-149.75   58
 39  ω     61.00 129.00   0.50    2.00    --   78.00  58.00  87.08  136
 40  ω     56.00  82.00   0.50    2.00    --   78.00  67.00 -30.61   52
 41  ω     60.00 141.00   0.50    2.00    --   78.00  59.00-115.99  162
 42  ω     63.00  92.00   0.50    2.00    --   82.00  65.00 144.35   58
 43  ω     60.00  90.00   0.50    2.00    --   86.00  74.00  31.45   60
 44  ω    101.00 128.00   0.50    2.00    --   86.00  74.00  31.45   54
 45  ω     65.00 116.00   0.50    2.00    --   90.00  73.00 -22.64  102
 46  ω     90.00 116.00   0.50    2.00    --  107.75  61.00 150.00   52
 47  ω    149.00 177.00   0.50    2.00    --  107.75 125.00  30.00   56
 48  ω    146.00 171.00   0.50    2.00    --  107.75  61.00-120.00   50
 49  ω     90.00 122.00   0.50    2.00    --  107.75  61.00-120.00   64
 50  ω     88.00 113.00   0.50    2.00    --  107.75-125.00 150.00   50
 51  ω     91.00 167.00   0.50    2.00    --  107.75  61.00 -90.00  152
 52  ω     46.00  72.00   0.50    2.00    --  107.75-125.00 150.00   52
 53  ω     86.00 112.00   0.50    2.00    --  107.75-125.00-180.00   52
 54  ω     94.00 149.00   0.50    2.00    --  107.75  61.00 -60.00  110
 55  ω     48.00  78.00   0.50    2.00    --  107.75-125.00-180.00   60
 56  ω    125.00 164.00   0.50    2.00    --  107.75  77.00   0.00   78
 57  ω     40.00  66.00   0.50    2.00    --  107.75 -94.00 -60.00   52
 58  ω     63.00  89.00   0.50    2.00    --  107.75 -94.00 150.00   52
 59  ω     82.00 138.00   0.50    2.00    --  107.75  77.00-120.00  112
 60  ω    141.00 177.00   0.50    2.00    --  107.75  45.00  90.00   72
 61  ω     82.00 154.00   0.50    2.00    --  107.75  77.00  30.00  144
 62  ω     94.00 139.00   0.50    2.00    --  107.75 125.00  30.00   90
 63  ω     66.00  92.00   0.50    2.00    --  107.75 -94.00  90.00   52
 64  ω     43.00  68.00   0.50    2.00    --  107.75 -61.00 150.00   50
 65  ω     38.00  64.00   0.50    2.00    --  107.75 -94.00  90.00   52
 66  ω    129.00 171.00   0.50    2.00    --  107.75  61.00 150.00   84
 67  ω     78.00 107.00   0.50    2.00    --  107.75 -94.00  30.00   58
 68  ω    136.00 168.00   0.50    2.00    --  107.75  77.00 -30.00   64
 69  ω     81.00 106.00   0.50    2.00    --  107.75  77.00   0.00   50
 70  ω     81.00 116.00   0.50    2.00    --  107.75  77.00 150.00   70
 71  ω     87.00 114.00   0.50    2.00    --  107.75  77.00 -90.00   54
 72  ω    120.00 158.00   0.50    2.00    --  107.75  61.00-150.00   76
 73  ω     81.00 117.00   0.50    2.00    --  107.75  77.00 -30.00   72
 74  ω     89.00 114.00   0.50    2.00    --  107.75  61.00-150.00   50
 75  ω    127.00 170.00   0.50    2.00    --  107.75  77.00  90.00   86
 76  ω     45.00  70.00   0.50    2.00    --  107.75 -61.00  90.00   50
 77  ω     82.00 123.00   0.50    2.00    --  107.75  77.00  90.00   82
 78  ω     88.00 130.00   0.50    2.00    --  107.75  61.00-180.00   84
 79  ω    110.00 135.00   0.50    2.00    --  107.75  45.00   0.00   50
 80  ω    121.00 157.00   0.50    2.00    --  107.75  45.00 -90.00   72
 81  ω     86.00 113.00   0.50    2.00    --  107.75-125.00   0.00   54
 82  ω     46.00  71.00   0.50    2.00    --  107.75 -61.00  60.00   50
 83  ω     44.00  69.00   0.50    2.00    --  107.75 -61.00 -90.00   50
 84  ω     38.00  81.00   0.50    2.00    --  107.75-125.00   0.00   86
 85  ω    139.00 176.00   0.50    2.00    --  107.75  30.00-180.00   74
 86  ω    139.00 165.00   0.50    2.00    --  107.75  45.00   0.00   52
 87  ω    105.00 131.00   0.50    2.00    --  107.75  30.00-180.00   52
 88  ω     40.00 112.00   0.50    2.00    --  107.75-125.00 -90.00  144
 89  ω    123.00 164.00   0.50    2.00    --  107.75  77.00  60.00   82
 90  ω    131.00 156.00   0.50    2.00    --  107.75  30.00  90.00   50
 91  ω    102.00 127.00   0.50    2.00    --  107.75  30.00  90.00   50
 92  ω     81.00 107.00   0.50    2.00    --  107.75  77.00  60.00   52
 93  ω     99.00 135.00   0.50    2.00    --  107.75  45.00  30.00   72
 94  ω    122.00 169.00   0.50    2.00    --  107.75  77.00-150.00   94
 95  ω     81.00 158.00   0.50    2.00    --  107.75  77.00-180.00  154
 96  ω     38.00  64.00   0.50    2.00    --  107.75 -94.00 -90.00   52
 97  ω     79.00 104.00   0.50    2.00    --  107.75 -94.00 -90.00   50
 98  ω     38.00  75.00   0.50    2.00    --  107.75 -94.00  30.00   74
 99  ω    122.00 148.00   0.50    2.00    --  107.75  45.00-150.00   52
100  ω     82.00 109.00   0.50    2.00    --  107.75  77.00-150.00   54
101  ω     87.00 112.00   0.50    2.00    --  107.75-125.00  90.00   50
102  ω     41.00 113.00   0.50    2.00    --  107.75-125.00-120.00  144
103  ω     82.00 164.00   0.50    2.00    --  107.75  77.00 -60.00  164
104  ω    129.00 174.00   0.50    2.00    --  107.75  45.00 120.00   90
105  ω     96.00 122.00   0.50    2.00    --  107.75 125.00 -60.00   52
106  ω    130.00 155.00   0.50    2.00    --  107.75 125.00 -60.00   50
107  ω     44.00  77.00   0.50    2.00    --  107.75-125.00  90.00   66
108  ω     88.00 114.00   0.50    2.00    --  107.75  61.00  90.00   52
109  ω     46.00  93.00   0.50    2.00    --  107.75 -77.00 -30.00   94
110  ω     51.00 104.00   0.50    2.00    --  107.75 -77.00  60.00  106
111  ω    128.00 169.00   0.50    2.00    --  107.75  77.00 120.00   82
112  ω     82.00 107.00   0.50    2.00    --  107.75 -94.00 -60.00   50
113  ω     82.00 115.00   0.50    2.00    --  107.75  77.00 120.00   66
114  ω     46.00  71.00   0.50    2.00    --  107.75 -61.00-150.00   50
115  ω    145.00 170.00   0.50    2.00    --  107.75  77.00 150.00   50
116  ω     74.00 108.00   0.50    2.00    --  107.75-108.00-173.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1029352000
_diffrn_orient_matrix_UB_12      0.0627349000
_diffrn_orient_matrix_UB_13      0.0863459000
_diffrn_orient_matrix_UB_21      0.0540162000
_diffrn_orient_matrix_UB_22      -0.0792415000
_diffrn_orient_matrix_UB_23      0.1219121000
_diffrn_orient_matrix_UB_31      0.1630575000
_diffrn_orient_matrix_UB_32      0.1443898000
_diffrn_orient_matrix_UB_33      0.0367431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                5419
_reflns_number_total             5615
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.170
_refine_diff_density_min         -2.769
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.127(18)
_refine_ls_extinction_coef       0.0077(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1759P)²+2.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1,200000 times of:
  All C(H) groups
 At 1,500000 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-O11A = C11A-O12A
 1,260000 with sigma of 0,005000
 C11B-O11B = C11B-O12B
 1,260000 with sigma of 0,005000
 C11A-C12A
 1,440000 with sigma of 0,005000
 C11B-C12B
 1,560000 with sigma of 0,005000
 C12A-C13A
 1,560000 with sigma of 0,005000
 C12B-C13B
 1,560000 with sigma of 0,005000
 C12A-N11B
 1,520000 with sigma of 0,005000
 C12B-N11A
 1,520000 with sigma of 0,005000
 N11B-C14A
 1,350000 with sigma of 0,005000
 N11A-C14B
 1,350000 with sigma of 0,005000
 C14A-C15A
 1,350000 with sigma of 0,005000
 C14B-C15B
 1,350000 with sigma of 0,005000
 C15A-N12A
 1,350000 with sigma of 0,005000
 C15B-N12B
 1,350000 with sigma of 0,005000
 N12A-C16A
 1,350000 with sigma of 0,005000
 N12B-C16B
 1,350000 with sigma of 0,005000
 N12A-C17A
 1,530000 with sigma of 0,005000
 N12B-C17B
 1,450000 with sigma of 0,005000
 C17A-C18A
 1,480000 with sigma of 0,005000
 C17B-C18B
 1,400000 with sigma of 0,005000
 C17B-C15B
 2,550000 with sigma of 0,005000
 C17B-C16B
 2,320000 with sigma of 0,005000
 C17A-C19A
 1,550000 with sigma of 0,005000
 C17B-C19B
 1,480000 with sigma of 0,005000
 C17A-C15A
 2,400000 with sigma of 0,005000
 C17A-C16A
 2,750000 with sigma of 0,005000
 C19A-O13A = C19A-O14A
 1,260000 with sigma of 0,005000
 C19B-O13B = C19B-O14B
 1,260000 with sigma of 0,005000
 C21A-O21A = C21A-O22A
 1,260000 with sigma of 0,005000
 C21B-O21B = C21B-O22B
 1,260000 with sigma of 0,005000
 C21A-C22A
 1,560000 with sigma of 0,005000
 C21B-C22B
 1,560000 with sigma of 0,005000
 C22A-C23A
 1,560000 with sigma of 0,005000
 C22B-C23B
 1,560000 with sigma of 0,005000
 C22A-N21A
 1,520000 with sigma of 0,005000
 C22B-N21B
 1,520000 with sigma of 0,005000
 N21A-C24A
 1,350000 with sigma of 0,005000
 N21B-C24B
 1,350000 with sigma of 0,005000
 C24A-C25A
 1,350000 with sigma of 0,005000
 C24B-C25B
 1,350000 with sigma of 0,005000
 C25A-N22A
 1,350000 with sigma of 0,005000
 C25B-N22B
 1,350000 with sigma of 0,005000
 N22A-C26A
 1,360000 with sigma of 0,005000
 N21A-C26A
 1,360000 with sigma of 0,005000
 C24A-C26A
 2,270000 with sigma of 0,005000
 C25A-C26A
 2,270000 with sigma of 0,005000
 C24B-C26B
 2,270000 with sigma of 0,005000
 C25B-C26B
 2,270000 with sigma of 0,005000
 C15B-C16B
 2,270000 with sigma of 0,005000
 C15A-C16A
 2,270000 with sigma of 0,005000
 N22B-C26B
 1,350000 with sigma of 0,005000
 N22A-C27A
 1,520000 with sigma of 0,005000
 N22B-C27B
 1,520000 with sigma of 0,005000
 C27A-C28A
 1,520000 with sigma of 0,005000
 C27B-C28B
 1,520000 with sigma of 0,005000
 C27A-C29A
 1,520000 with sigma of 0,005000
 C27B-C29B
 1,520000 with sigma of 0,005000
 C29A-O23A = C29A-O24A
 1,260000 with sigma of 0,005000
 C29B-O23B = C29B-O24B
 1,260000 with sigma of 0,005000
3. Restrained planarity
 N11A, C14B, C15B, N12B, C16B, H14B
 with sigma of 0,100000
 N11B, C14A, C15A, N12A, C16A, H16A, H14A, H15A
 with sigma of 0,100000
 N22A, C26A, N21A, C24A, C25A
 with sigma of 0,100000
 N22B, C26B, N21B, C24B, C25B, H25B
 with sigma of 0,100000
4. Uiso/Uaniso restraints and constraints
Uanis(C-4) = Uanis(C-3)
Uanis(C-1) = Uanis(C-2)
Uanis(O-1) = Uanis(O-4) = Uanis(O-2) = Uanis(O-3)
Uiso(O11B) = Uiso(O11A)
Uanis(O12B) = Uanis(O12A)
Uiso(C11B) = Uiso(C11A)
Uiso(C12B) = Uiso(C12A)
Uiso(C13B) = Uiso(C13A)
Uiso(N11B) = Uiso(N11A)
Uiso(C14B) = Uiso(C14A)
Uiso(C15B) = Uiso(C15A)
Uiso(N12B) = Uiso(N12A)
Uiso(C16B) = Uiso(C16A)
Uiso(C17B) = Uiso(C17A)
Uiso(C18B) = Uiso(C18A)
Uiso(C19B) = Uiso(C19A)
Uiso(O13B) = Uiso(O13A)
Uiso(O14B) = Uiso(O14A)
Uiso(O21B) = Uiso(O21A)
Uiso(O22B) = Uiso(O22A)
Uiso(C21B) = Uiso(C21A)
Uiso(C22B) = Uiso(C22A)
Uiso(C23B) = Uiso(C23A)
Uiso(N21B) = Uiso(N21A)
Uiso(C24B) = Uiso(C24A)
Uiso(C25B) = Uiso(C25A)
Uiso(N22B) = Uiso(N22A)
Uiso(C26B) = Uiso(C26A)
Uiso(C27B) = Uiso(C27A)
Uiso(C28B) = Uiso(C28A)
Uiso(C29B) = Uiso(C29A)
Uiso(O23B) = Uiso(O23A)
Uiso(O24B) = Uiso(O24A)
Uiso(H5B) = Uiso(H5A)
5. Others
 Sof(O21B)=Sof(O22B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(N21B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=
 Sof(N22B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C29B)=Sof(O23B)=Sof(O24B)=1-FVAR(1)
 Sof(O21A)=Sof(C21A)=Sof(O22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C22A)=Sof(H22A)=Sof(N21A)=Sof(C26A)=Sof(H26A)=Sof(N22A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(O23A)=Sof(C29A)=Sof(O24A)=FVAR(1)
 Sof(O11B)=Sof(O12B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(N12B)=
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19B)=Sof(O13B)=Sof(O14B)=Sof(N11B)=1-FVAR(2)
 Sof(N11A)=Sof(O11A)=Sof(C11A)=Sof(O12A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(N12A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(O14A)=Sof(C19A)=Sof(O13A)=FVAR(2)
6.a Free rotating group:
 O5(H5A,H5B), O2(H2A,H2B)
6.b Ternary CH refined with riding coordinates:
 C12B(H12B), C17B(H17B), C22B(H22B), C27B(H27B), C22A(H22A), C27A(H27A),
 C12A(H12A), C17A(H17A)
6.c Aromatic/amide H refined with riding coordinates:
 C14B(H14B), C15B(H15B), C16B(H16B), C24B(H24B), C25B(H25B), C26B(H26B),
 C26A(H26A), C24A(H24A), C25A(H25A), C14A(H14A), C15A(H15A), C16A(H16A)
6.d Idealised Me refined with riding coordinates:
 C13B(H13A,H13B,H13C), C18B(H18A,H18B,H18C), C23B(H23A,H23B,H23C), C28B(H28A,
 H28B,H28C), C23A(H23D,H23E,H23F), C28A(H28D,H28E,H28F), C13A(H13D,H13E,H13F),
 C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.02423(13) -0.86884(14) -0.48002(10) 0.0330(4) Uani 1 1 d . . . . .
Gd2 Gd 0.41684(13) -1.22478(13) -0.67486(10) 0.0330(4) Uani 1 1 d . . . . .
O-1 O 0.4059(17) -1.0370(17) -0.5137(14) 0.0388(10) Uani 1 1 d . . . . .
O-2 O 0.1638(18) -1.1615(17) -0.7213(14) 0.0388(10) Uani 1 1 d . . . . .
O-3 O -0.0075(17) -1.0525(17) -0.6402(14) 0.0388(10) Uani 1 1 d . . . . .
O-4 O 0.2393(17) -0.9275(17) -0.4347(14) 0.0388(10) Uani 1 1 d . . . . .
O-5 O 0.183(2) -0.7256(19) -0.6295(16) 0.052(4) Uani 1 1 d . . . . .
O-6 O 0.058(2) -0.595(2) -0.452(2) 0.060(5) Uani 1 1 d . . . . .
O-8 O 0.331(2) -1.4962(19) -0.7010(18) 0.052(4) Uani 1 1 d . . . . .
O-9 O 0.205(2) -1.3653(19) -0.5280(19) 0.052(4) Uani 1 1 d . . . . .
C-1 C 0.270(2) -1.008(2) -0.5173(18) 0.0326(18) Uani 1 1 d . . . . .
C-2 C 0.130(2) -1.082(2) -0.6387(18) 0.0326(18) Uani 1 1 d . . . . .
C-3 C 0.233(3) -0.584(3) -0.631(2) 0.041(2) Uani 1 1 d . . . . .
C-4 C 0.160(3) -0.508(3) -0.530(2) 0.041(2) Uani 1 1 d . . . . .
O11B O 0.329(3) -1.300(3) -0.900(2) 0.028(4) Uiso 0.543(12) 1 d D . P A 2
O12B O 0.523(4) -1.363(5) -0.995(3) 0.051(7) Uani 0.543(12) 1 d D . P A 2
C11B C 0.385(3) -1.335(4) -1.001(2) 0.038(6) Uiso 0.543(12) 1 d D . P A 2
C12B C 0.308(3) -1.327(5) -1.148(3) 0.062(8) Uiso 0.543(12) 1 d D . P A 2
H12B H 0.301920 -1.419192 -1.200818 0.075 Uiso 0.543(12) 1 calc R U P A 2
C13B C 0.427(7) -1.180(5) -1.211(5) 0.066(9) Uiso 0.543(12) 1 d D . P A 2
H13A H 0.387087 -1.095448 -1.195762 0.099 Uiso 0.543(12) 1 calc R U P A 2
H13B H 0.420681 -1.198782 -1.307354 0.099 Uiso 0.543(12) 1 calc R U P A 2
H13C H 0.547148 -1.152707 -1.169874 0.099 Uiso 0.543(12) 1 calc R U P A 2
N11A N 0.126(4) -1.325(4) -1.146(3) 0.035(4) Uiso 0.457(12) 1 d D . P A 2
C14B C 0.026(3) -1.303(3) -1.058(2) 0.038(5) Uiso 0.543(12) 1 d D . P A 2
H14B H 0.062725 -1.275767 -0.965691 0.046 Uiso 0.543(12) 1 calc R U P A 2
C15B C -0.134(3) -1.325(4) -1.1208(18) 0.036(5) Uiso 0.543(12) 1 d D . P A 2
H15B H -0.231040 -1.319493 -1.082983 0.044 Uiso 0.543(12) 1 calc R U P A 2
N12B N -0.125(2) -1.357(3) -1.2492(18) 0.036(5) Uiso 0.543(12) 1 d D . P A 2
C16B C 0.026(3) -1.369(4) -1.272(3) 0.049(7) Uiso 0.543(12) 1 d D . P A 2
H16B H 0.057220 -1.399720 -1.352396 0.059 Uiso 0.543(12) 1 calc R U P A 2
C17B C -0.249(3) -1.389(3) -1.367(2) 0.041(6) Uiso 0.543(12) 1 d D . P A 2
H17B H -0.200619 -1.429022 -1.438635 0.049 Uiso 0.543(12) 1 calc R U P A 2
C18B C -0.409(4) -1.503(4) -1.348(4) 0.050(7) Uiso 0.543(12) 1 d D . P A 2
H18A H -0.387969 -1.591444 -1.309513 0.075 Uiso 0.543(12) 1 calc R U P A 2
H18B H -0.481847 -1.533266 -1.433969 0.075 Uiso 0.543(12) 1 calc R U P A 2
H18C H -0.467406 -1.462568 -1.287063 0.075 Uiso 0.543(12) 1 calc R U P A 2
C19B C -0.285(3) -1.255(2) -1.421(3) 0.028(5) Uiso 0.543(12) 1 d D . P A 2
O13B O -0.428(3) -1.281(3) -1.491(2) 0.044(5) Uiso 0.543(12) 1 d D . P A 2
O14B O -0.164(3) -1.126(3) -1.404(3) 0.044(5) Uiso 0.543(12) 1 d D . P A 2
O21B O 0.511(3) -0.992(3) -0.794(3) 0.037(4) Uiso 0.504(15) 1 d D . P A 2
O22B O 0.759(3) -0.894(3) -0.656(2) 0.032(4) Uiso 0.504(15) 1 d D . P A 2
C21B C 0.645(4) -0.883(3) -0.745(4) 0.033(5) Uiso 0.504(15) 1 d D . P A 2
C22B C 0.647(5) -0.723(3) -0.789(3) 0.045(6) Uiso 0.504(15) 1 d D . P A 2
H22B H 0.767495 -0.670270 -0.813874 0.054 Uiso 0.504(15) 1 calc R U P A 2
C23B C 0.639(8) -0.626(6) -0.667(4) 0.067(9) Uiso 0.504(15) 1 d D . P A 2
H23A H 0.519599 -0.631034 -0.665422 0.100 Uiso 0.504(15) 1 calc R U P A 2
H23B H 0.715828 -0.519432 -0.674139 0.100 Uiso 0.504(15) 1 calc R U P A 2
H23C H 0.677103 -0.666615 -0.584487 0.100 Uiso 0.504(15) 1 calc R U P A 2
N21B N 0.531(5) -0.747(4) -0.921(2) 0.045(5) Uiso 0.504(15) 1 d D . P A 2
C24B C 0.517(3) -0.803(5) -1.047(3) 0.062(8) Uiso 0.504(15) 1 d D . P A 2
H24B H 0.606705 -0.817882 -1.088502 0.074 Uiso 0.504(15) 1 calc R U P A 2
C25B C 0.351(3) -0.834(4) -1.103(2) 0.045(6) Uiso 0.504(15) 1 d D . P A 2
H25B H 0.301921 -0.878231 -1.190059 0.054 Uiso 0.504(15) 1 calc R U P A 2
N22B N 0.271(3) -0.790(3) -1.011(2) 0.038(5) Uiso 0.504(15) 1 d D . P A 2
C26B C 0.375(4) -0.734(4) -0.895(2) 0.040(5) Uiso 0.504(15) 1 d D . P A 2
H26B H 0.348068 -0.695228 -0.816649 0.048 Uiso 0.504(15) 1 calc R U P A 2
C27B C 0.092(3) -0.780(4) -1.016(3) 0.042(6) Uiso 0.504(15) 1 d D . P A 2
H27B H 0.087920 -0.679904 -0.986735 0.050 Uiso 0.504(15) 1 calc R U P A 2
C28B C -0.016(9) -0.920(6) -0.946(7) 0.080(12) Uiso 0.504(15) 1 d D . P A 2
H28A H -0.037585 -1.012479 -1.001324 0.120 Uiso 0.504(15) 1 calc R U P A 2
H28B H -0.127494 -0.911932 -0.932555 0.120 Uiso 0.504(15) 1 calc R U P A 2
H28C H 0.046478 -0.927107 -0.859303 0.120 Uiso 0.504(15) 1 calc R U P A 2
C29B C -0.020(3) -0.855(4) -1.144(2) 0.039(6) Uiso 0.504(15) 1 d D . P A 2
O23B O -0.179(3) -0.902(4) -1.129(3) 0.061(6) Uiso 0.504(15) 1 d D . P A 2
O24B O 0.057(4) -0.835(4) -1.247(2) 0.037(4) Uiso 0.504(15) 1 d D . P A 2
O21A O 0.536(4) -0.971(3) -0.761(3) 0.037(4) Uiso 0.496(15) 1 d D . P A 1
C21A C 0.668(3) -0.851(3) -0.733(4) 0.033(5) Uiso 0.496(15) 1 d D . P A 1
O22A O 0.807(3) -0.841(3) -0.663(2) 0.032(4) Uiso 0.496(15) 1 d D . P A 1
C23A C 0.699(8) -0.596(6) -0.703(5) 0.067(9) Uiso 0.496(15) 1 d D . P A 1
H23D H 0.686701 -0.649766 -0.618925 0.100 Uiso 0.496(15) 1 calc R U P A 1
H23E H 0.603939 -0.557771 -0.722234 0.100 Uiso 0.496(15) 1 calc R U P A 1
H23F H 0.810550 -0.509304 -0.694246 0.100 Uiso 0.496(15) 1 calc R U P A 1
C22A C 0.694(3) -0.707(3) -0.818(3) 0.045(6) Uiso 0.496(15) 1 d D . P A 1
H22A H 0.797631 -0.675072 -0.868755 0.054 Uiso 0.496(15) 1 calc R U P A 1
N21A N 0.522(3) -0.726(4) -0.900(2) 0.045(5) Uiso 0.496(15) 1 d D . P A 1
C26A C 0.351(3) -0.769(4) -0.884(2) 0.040(5) Uiso 0.496(15) 1 d D . P A 1
H26A H 0.291908 -0.810753 -0.809322 0.048 Uiso 0.496(15) 1 calc R U P A 1
N22A N 0.287(3) -0.736(3) -1.005(2) 0.038(5) Uiso 0.496(15) 1 d D . P A 1
C24A C 0.558(3) -0.682(5) -1.024(3) 0.062(8) Uiso 0.496(15) 1 d D . P A 1
H24A H 0.667946 -0.651900 -1.056361 0.074 Uiso 0.496(15) 1 calc R U P A 1
C25A C 0.405(3) -0.691(4) -1.093(2) 0.045(6) Uiso 0.496(15) 1 d D . P A 1
H25A H 0.385710 -0.669317 -1.184355 0.054 Uiso 0.496(15) 1 calc R U P A 1
C27A C 0.107(3) -0.728(4) -1.019(3) 0.042(6) Uiso 0.496(15) 1 d D . P A 1
H27A H 0.112575 -0.622951 -0.993168 0.050 Uiso 0.496(15) 1 calc R U P A 1
C28A C 0.003(8) -0.846(6) -0.927(6) 0.080(12) Uiso 0.496(15) 1 d D . P A 1
H28D H -0.018151 -0.948575 -0.962466 0.120 Uiso 0.496(15) 1 calc R U P A 1
H28E H -0.107835 -0.833387 -0.920312 0.120 Uiso 0.496(15) 1 calc R U P A 1
H28F H 0.069598 -0.830573 -0.837768 0.120 Uiso 0.496(15) 1 calc R U P A 1
O23A O -0.121(4) -0.731(4) -1.152(4) 0.061(6) Uiso 0.496(15) 1 d D . P A 1
C29A C 0.001(4) -0.780(4) -1.155(2) 0.039(6) Uiso 0.496(15) 1 d D . P A 1
O24A O 0.085(4) -0.774(4) -1.252(2) 0.037(4) Uiso 0.496(15) 1 d D . P A 1
O11A O 0.353(4) -1.249(3) -0.908(2) 0.028(4) Uiso 0.457(12) 1 d D . P A 1
C11A C 0.415(4) -1.260(5) -1.014(2) 0.038(6) Uiso 0.457(12) 1 d D . P A 1
O12A O 0.561(4) -1.270(5) -1.019(3) 0.051(7) Uani 0.457(12) 1 d D . P A 1
C12A C 0.355(3) -1.200(4) -1.134(4) 0.062(8) Uiso 0.457(12) 1 d D . P A 1
H12A H 0.387905 -1.242878 -1.212453 0.075 Uiso 0.457(12) 1 calc R U P A 1
C13A C 0.430(8) -1.022(4) -1.137(6) 0.066(9) Uiso 0.457(12) 1 d D . P A 1
H13D H 0.402800 -0.990137 -1.226261 0.099 Uiso 0.457(12) 1 calc R U P A 1
H13E H 0.556812 -0.984715 -1.113308 0.099 Uiso 0.457(12) 1 calc R U P A 1
H13F H 0.378817 -0.979067 -1.071904 0.099 Uiso 0.457(12) 1 calc R U P A 1
C14A C 0.065(3) -1.215(3) -1.060(2) 0.038(5) Uiso 0.457(12) 1 d D . P A 1
H14A H 0.107526 -1.174374 -0.971501 0.046 Uiso 0.457(12) 1 calc R U P A 1
N11B N 0.159(3) -1.244(3) -1.149(2) 0.035(4) Uiso 0.543(12) 1 d D . P A 1
C15A C -0.101(3) -1.255(4) -1.117(2) 0.036(5) Uiso 0.457(12) 1 d D . P A 1
H15A H -0.198397 -1.248447 -1.080001 0.044 Uiso 0.457(12) 1 calc R U P A 1
N12A N -0.094(3) -1.307(4) -1.242(2) 0.036(5) Uiso 0.457(12) 1 d D . P A 1
C16A C 0.071(3) -1.296(5) -1.259(3) 0.049(7) Uiso 0.457(12) 1 d D . P A 1
H16A H 0.110710 -1.321547 -1.336720 0.059 Uiso 0.457(12) 1 calc R U P A 1
C17A C -0.275(3) -1.353(3) -1.325(3) 0.041(6) Uiso 0.457(12) 1 d D . P A 1
H17A H -0.237552 -1.399637 -1.399332 0.049 Uiso 0.457(12) 1 calc R U P A 1
C18A C -0.422(6) -1.497(4) -1.308(6) 0.050(7) Uiso 0.457(12) 1 d D . P A 1
H18D H -0.380926 -1.583068 -1.307976 0.075 Uiso 0.457(12) 1 calc R U P A 1
H18E H -0.514224 -1.512644 -1.382343 0.075 Uiso 0.457(12) 1 calc R U P A 1
H18F H -0.466341 -1.490886 -1.223676 0.075 Uiso 0.457(12) 1 calc R U P A 1
O14A O -0.121(4) -1.087(3) -1.368(3) 0.044(5) Uiso 0.457(12) 1 d D . P A 1
C19A C -0.253(4) -1.205(3) -1.402(3) 0.028(5) Uiso 0.457(12) 1 d D . P A 1
O13A O -0.379(4) -1.212(4) -1.487(3) 0.044(5) Uiso 0.457(12) 1 d D . P A 1
O5 O -0.2754(19) -0.849(2) -0.3946(17) 0.050(4) Uani 1 1 d G . . B -1
H5A H -0.212468 -0.744530 -0.364370 0.03(3) Uiso 1 1 d G . . B -1
H5B H -0.370210 -0.844952 -0.456716 0.03(3) Uiso 1 1 d G . . B -1
O2 O 0.6706(19) -1.2469(17) -0.7550(14) 0.039(3) Uiso 1 1 d G . . C -1
H2A H 0.675514 -1.321579 -0.817348 0.02(4) Uiso 1 1 d G . . C -1
H2B H 0.785190 -1.170146 -0.745741 0.00(3) Uiso 1 1 d G . . C -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 O-3 2.418(14) . ?
Gd1 O-4 2.438(13) . ?
Gd1 O-5 2.436(15) . ?
Gd1 O-6 2.414(17) . ?
Gd1 O14B 2.43(2) 1_556 ?
Gd1 O22B 2.33(2) 1_455 ?
Gd1 O24B 2.36(3) 1_556 ?
Gd1 O22A 2.26(2) 1_455 ?
Gd1 O24A 2.42(3) 1_556 ?
Gd1 O14A 2.26(3) 1_556 ?
Gd1 O5 2.413(14) . ?
Gd2 O-1 2.435(14) . ?
Gd2 O-2 2.380(13) . ?
Gd2 O-8 2.390(17) . ?
Gd2 O-9 2.434(16) . ?
Gd2 O11B 2.34(2) . ?
Gd2 O13B 2.30(2) 1_656 ?
Gd2 O21B 2.40(3) . ?
Gd2 O21A 2.42(3) . ?
Gd2 O11A 2.35(2) . ?
Gd2 O13A 2.37(2) 1_656 ?
Gd2 O2 2.418(15) . ?
O-1 C-1 1.25(2) . ?
O-2 C-2 1.24(2) . ?
O-3 C-2 1.27(2) . ?
O-4 C-1 1.24(2) . ?
O-5 C-3 1.24(3) . ?
O-6 C-4 1.28(3) . ?
O-8 C-3 1.22(3) 1_545 ?
O-9 C-4 1.25(3) 1_545 ?
C-1 C-2 1.562(17) . ?
C-3 C-4 1.544(19) . ?
O11B C11B 1.256(7) . ?
O12B C11B 1.257(7) . ?
C11B C12B 1.558(7) . ?
C12B H12B 1.0000 . ?
C12B C13B 1.560(7) . ?
C12B N11A 1.520(7) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
N11A C14B 1.353(7) . ?
N11A C16B 1.41(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.350(7) . ?
C15B H15B 0.9500 . ?
C15B N12B 1.347(6) . ?
N12B C16B 1.346(7) . ?
N12B C17B 1.444(6) . ?
C16B H16B 0.9500 . ?
C17B H17B 1.0000 . ?
C17B C18B 1.401(7) . ?
C17B C19B 1.479(7) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B O13B 1.258(7) . ?
C19B O14B 1.258(7) . ?
O21B C21B 1.259(7) . ?
O22B C21B 1.259(7) . ?
C21B C22B 1.561(7) . ?
C22B H22B 1.0000 . ?
C22B C23B 1.558(7) . ?
C22B N21B 1.521(7) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
N21B C24B 1.351(7) . ?
N21B C26B 1.41(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.351(7) . ?
C25B H25B 0.9500 . ?
C25B N22B 1.353(7) . ?
N22B C26B 1.353(7) . ?
N22B C27B 1.521(7) . ?
C26B H26B 0.9500 . ?
C27B H27B 1.0000 . ?
C27B C28B 1.520(7) . ?
C27B C29B 1.519(7) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B O23B 1.258(7) . ?
C29B O24B 1.258(7) . ?
O21A C21A 1.259(7) . ?
C21A O22A 1.259(7) . ?
C21A C22A 1.559(7) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23A C22A 1.558(7) . ?
C22A H22A 1.0000 . ?
C22A N21A 1.518(7) . ?
N21A C26A 1.358(7) . ?
N21A C24A 1.351(7) . ?
C26A H26A 0.9500 . ?
C26A N22A 1.359(7) . ?
N22A C25A 1.350(7) . ?
N22A C27A 1.518(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.350(7) . ?
C25A H25A 0.9500 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.520(7) . ?
C27A C29A 1.519(7) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
O23A C29A 1.258(7) . ?
C29A O24A 1.256(7) . ?
O11A C11A 1.258(7) . ?
C11A O12A 1.258(7) . ?
C11A C12A 1.439(7) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.560(7) . ?
C12A N11B 1.518(7) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14A 0.9500 . ?
C14A N11B 1.348(7) . ?
C14A C15A 1.349(7) . ?
N11B C16A 1.24(4) . ?
C15A H15A 0.9500 . ?
C15A N12A 1.365(7) . ?
N12A C16A 1.371(6) . ?
N12A C17A 1.551(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.480(7) . ?
C17A C19A 1.549(7) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
O14A C19A 1.259(7) . ?
C19A O13A 1.258(7) . ?
O5 H5A 0.9588 . ?
O5 H5B 0.9607 . ?
O2 H2A 0.9584 . ?
O2 H2B 0.9585 . ?

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
O-3 Gd1 O-4 67.1(5) . . ?
O-3 Gd1 O-5 73.2(5) . . ?
O-3 Gd1 O14B 70.6(8) . 1_556 ?
O-3 Gd1 O24A 140.1(8) . 1_556 ?
O-5 Gd1 O-4 71.3(6) . . ?
O-6 Gd1 O-3 138.8(5) . . ?
O-6 Gd1 O-4 107.6(6) . . ?
O-6 Gd1 O-5 66.9(5) . . ?
O-6 Gd1 O14B 150.6(8) . 1_556 ?
O-6 Gd1 O24A 66.7(9) . 1_556 ?
O14B Gd1 O-4 83.4(8) 1_556 . ?
O14B Gd1 O-5 141.7(8) 1_556 . ?
O22B Gd1 O-3 73.1(7) 1_455 . ?
O22B Gd1 O-4 138.5(7) 1_455 . ?
O22B Gd1 O-5 86.8(8) 1_455 . ?
O22B Gd1 O-6 94.6(8) 1_455 . ?
O24B Gd1 O-3 131.5(8) 1_556 . ?
O24B Gd1 O-4 73.5(7) 1_556 . ?
O24B Gd1 O-5 119.2(8) 1_556 . ?
O24B Gd1 O-6 79.2(9) 1_556 . ?
O22A Gd1 O-3 76.8(7) 1_455 . ?
O22A Gd1 O-4 136.5(7) 1_455 . ?
O22A Gd1 O-5 75.8(8) 1_455 . ?
O22A Gd1 O-6 83.9(9) 1_455 . ?
O22A Gd1 O14B 107.2(10) 1_455 1_556 ?
O22A Gd1 O22B 13.0(7) 1_455 1_455 ?
O22A Gd1 O24B 149.4(9) 1_455 1_556 ?
O22A Gd1 O24A 143.1(9) 1_455 1_556 ?
O22A Gd1 O14A 118.3(11) 1_455 1_556 ?
O22A Gd1 O5 75.5(8) 1_455 . ?
O24A Gd1 O-4 76.2(7) 1_556 . ?
O24A Gd1 O-5 109.7(8) 1_556 . ?
O24A Gd1 O14B 90.7(10) 1_556 1_556 ?
O14A Gd1 O-3 79.0(9) 1_556 . ?
O14A Gd1 O-4 78.5(9) 1_556 . ?
O14A Gd1 O-5 144.9(10) 1_556 . ?
O14A Gd1 O-6 141.7(10) 1_556 . ?
O14A Gd1 O14B 12.1(10) 1_556 1_556 ?
O14A Gd1 O22B 105.4(10) 1_556 1_455 ?
O14A Gd1 O24B 66.2(11) 1_556 1_556 ?
O14A Gd1 O24A 78.9(11) 1_556 1_556 ?
O14A Gd1 O5 78.3(10) 1_556 . ?
O5 Gd1 O-3 129.6(5) . . ?
O5 Gd1 O-4 147.2(5) . . ?
O5 Gd1 O-5 136.4(6) . . ?
O5 Gd1 O-6 78.1(6) . . ?
O5 Gd1 O14B 78.6(8) . 1_556 ?
O5 Gd1 O24A 77.0(7) . 1_556 ?
O-2 Gd2 O-1 67.6(5) . . ?
O-2 Gd2 O-8 108.1(6) . . ?
O-2 Gd2 O-9 71.3(6) . . ?
O-2 Gd2 O21B 75.2(8) . . ?
O-2 Gd2 O21A 78.2(8) . . ?
O-2 Gd2 O2 147.8(5) . . ?
O-8 Gd2 O-1 138.7(5) . . ?
O-8 Gd2 O-9 66.6(5) . . ?
O-8 Gd2 O21B 142.9(8) . . ?
O-8 Gd2 O21A 150.7(8) . . ?
O-8 Gd2 O2 78.7(5) . . ?
O-9 Gd2 O-1 73.7(5) . . ?
O11B Gd2 O-1 139.7(6) . . ?
O11B Gd2 O-2 77.4(6) . . ?
O11B Gd2 O-8 70.3(7) . . ?
O11B Gd2 O-9 113.6(7) . . ?
O11B Gd2 O21B 74.7(9) . . ?
O11B Gd2 O13A 145.9(10) . 1_656 ?
O13B Gd2 O-1 80.5(8) 1_656 . ?
O13B Gd2 O-2 137.6(7) 1_656 . ?
O13B Gd2 O-8 78.0(9) 1_656 . ?
O13B Gd2 O-9 73.5(8) 1_656 . ?
O13B Gd2 O11B 139.7(9) 1_656 . ?
O13B Gd2 O21B 125.3(9) 1_656 . ?
O13B Gd2 O13A 15.3(8) 1_656 1_656 ?
O21B Gd2 O-1 77.6(8) . . ?
O21B Gd2 O-9 142.1(9) . . ?
O21A Gd2 O-1 70.5(8) . . ?
O21A Gd2 O-9 139.6(9) . . ?
O11A Gd2 O-1 131.7(8) . . ?
O11A Gd2 O-2 75.2(8) . . ?
O11A Gd2 O-8 81.3(9) . . ?
O11A Gd2 O-9 121.9(9) . . ?
O11A Gd2 O21A 72.6(10) . . ?
O11A Gd2 O13A 147.0(10) . 1_656 ?
O11A Gd2 O2 74.8(8) . . ?
O13A Gd2 O-1 71.9(9) 1_656 . ?
O13A Gd2 O-2 136.7(9) 1_656 . ?
O13A Gd2 O-8 92.5(10) 1_656 . ?
O13A Gd2 O-9 83.7(9) 1_656 . ?
O13A Gd2 O21A 102.1(11) 1_656 . ?
O13A Gd2 O2 72.2(9) 1_656 . ?
O2 Gd2 O-1 128.0(5) . . ?
O2 Gd2 O-9 136.5(5) . . ?
O2 Gd2 O21A 81.8(8) . . ?
C-1 O-1 Gd2 118.6(12) . . ?
C-2 O-2 Gd2 119.4(12) . . ?
C-2 O-3 Gd1 120.4(12) . . ?
C-1 O-4 Gd1 118.6(12) . . ?
C-3 O-5 Gd1 121.2(13) . . ?
C-4 O-6 Gd1 118.8(13) . . ?
C-3 O-8 Gd2 122.3(14) 1_545 . ?
C-4 O-9 Gd2 117.9(14) 1_545 . ?
O-1 C-1 C-2 115.4(14) . . ?
O-4 C-1 O-1 125.9(18) . . ?
O-4 C-1 C-2 118.7(13) . . ?
O-2 C-2 O-3 127.6(18) . . ?
O-2 C-2 C-1 117.9(13) . . ?
O-3 C-2 C-1 114.5(14) . . ?
O-5 C-3 C-4 115.1(16) . . ?
O-8 C-3 O-5 130(2) 1_565 . ?
O-8 C-3 C-4 115.3(16) 1_565 . ?
O-6 C-4 C-3 117.8(16) . . ?
O-9 C-4 O-6 124(2) 1_565 . ?
O-9 C-4 C-3 117.7(16) 1_565 . ?
C11B O11B Gd2 141(2) . . ?
O11B C11B O12B 123(2) . . ?
O11B C11B C12B 124(2) . . ?
O12B C11B C12B 112(2) . . ?
C11B C12B H12B 109.4 . . ?
C11B C12B C13B 110(3) . . ?
C13B C12B H12B 109.4 . . ?
N11A C12B C11B 108(2) . . ?
N11A C12B H12B 109.4 . . ?
N11A C12B C13B 111(3) . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C14B N11A C12B 139(3) . . ?
C14B N11A C16B 109(2) . . ?
C16B N11A C12B 111.7(19) . . ?
N11A C14B H14B 125.3 . . ?
C15B C14B N11A 109(2) . . ?
C15B C14B H14B 125.3 . . ?
C14B C15B H15B 127.7 . . ?
N12B C15B C14B 104.7(17) . . ?
N12B C15B H15B 127.7 . . ?
C15B N12B C17B 132.5(7) . . ?
C16B N12B C15B 114.7(6) . . ?
C16B N12B C17B 112.7(6) . . ?
N11A C16B H16B 129.1 . . ?
N12B C16B N11A 101.7(14) . . ?
N12B C16B H16B 129.1 . . ?
N12B C17B H17B 107.1 . . ?
N12B C17B C19B 115(2) . . ?
C18B C17B N12B 112(2) . . ?
C18B C17B H17B 107.1 . . ?
C18B C17B C19B 108(2) . . ?
C19B C17B H17B 107.1 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O13B C19B C17B 117(2) . . ?
O14B C19B C17B 118(2) . . ?
O14B C19B O13B 125(2) . . ?
C21B O21B Gd2 119(2) . . ?
O21B C21B C22B 113(2) . . ?
O22B C21B O21B 126(3) . . ?
O22B C21B C22B 120(2) . . ?
C21B C22B H22B 104.1 . . ?
C23B C22B C21B 110(3) . . ?
C23B C22B H22B 104.1 . . ?
N21B C22B C21B 107(2) . . ?
N21B C22B H22B 104.1 . . ?
N21B C22B C23B 125(3) . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C24B N21B C22B 140(3) . . ?
C24B N21B C26B 111(2) . . ?
C26B N21B C22B 108(3) . . ?
N21B C24B H24B 126.0 . . ?
N21B C24B C25B 108.1(17) . . ?
C25B C24B H24B 126.0 . . ?
C24B C25B H25B 127.2 . . ?
C24B C25B N22B 105.7(7) . . ?
N22B C25B H25B 127.2 . . ?
C25B N22B C27B 132(2) . . ?
C26B N22B C25B 113.9(8) . . ?
C26B N22B C27B 114(2) . . ?
N21B C26B H26B 129.2 . . ?
N22B C26B N21B 101.6(8) . . ?
N22B C26B H26B 129.2 . . ?
N22B C27B H27B 116.5 . . ?
C28B C27B N22B 106(4) . . ?
C28B C27B H27B 116.5 . . ?
C29B C27B N22B 111(2) . . ?
C29B C27B H27B 116.5 . . ?
C29B C27B C28B 87(3) . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
O23B C29B C27B 111(2) . . ?
O24B C29B C27B 115(2) . . ?
O24B C29B O23B 132(3) . . ?
C21A O21A Gd2 137(2) . . ?
O21A C21A C22A 120(2) . . ?
O22A C21A O21A 127(3) . . ?
O22A C21A C22A 111(2) . . ?
C21A O22A Gd1 156(3) . 1_655 ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
C21A C22A H22A 115.9 . . ?
C23A C22A C21A 97(3) . . ?
C23A C22A H22A 115.9 . . ?
N21A C22A C21A 108(2) . . ?
N21A C22A C23A 101(3) . . ?
N21A C22A H22A 115.9 . . ?
C26A N21A C22A 140(2) . . ?
C24A N21A C22A 106(2) . . ?
C24A N21A C26A 113.7(8) . . ?
N21A C26A H26A 129.8 . . ?
N21A C26A N22A 100.4(7) . . ?
N22A C26A H26A 129.8 . . ?
C26A N22A C27A 117(2) . . ?
C25A N22A C26A 113.9(8) . . ?
C25A N22A C27A 128(2) . . ?
N21A C24A H24A 127.0 . . ?
C25A C24A N21A 105.9(7) . . ?
C25A C24A H24A 127.0 . . ?
N22A C25A C24A 105.7(7) . . ?
N22A C25A H25A 127.1 . . ?
C24A C25A H25A 127.1 . . ?
N22A C27A H27A 110.8 . . ?
N22A C27A C28A 106(3) . . ?
N22A C27A C29A 115(2) . . ?
C28A C27A H27A 110.8 . . ?
C29A C27A H27A 110.8 . . ?
C29A C27A C28A 103(3) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O23A C29A C27A 103(2) . . ?
O24A C29A C27A 116(3) . . ?
O24A C29A O23A 126(3) . . ?
C29A O24A Gd1 128(2) . 1_554 ?
C11A O11A Gd2 143(2) . . ?
O11A C11A C12A 118(3) . . ?
O12A C11A O11A 125(3) . . ?
O12A C11A C12A 113(3) . . ?
C11A C12A H12A 108.7 . . ?
C11A C12A C13A 114(4) . . ?
C11A C12A N11B 111(2) . . ?
C13A C12A H12A 108.7 . . ?
N11B C12A H12A 108.7 . . ?
N11B C12A C13A 105(3) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N11B C14A H14A 125.8 . . ?
N11B C14A C15A 108(2) . . ?
C15A C14A H14A 125.8 . . ?
C14A N11B C12A 126(3) . . ?
C16A N11B C12A 120(2) . . ?
C16A N11B C14A 113(2) . . ?
C14A C15A H15A 128.7 . . ?
C14A C15A N12A 102.7(19) . . ?
N12A C15A H15A 128.7 . . ?
C15A N12A C16A 111.2(6) . . ?
C15A N12A C17A 110.0(6) . . ?
C16A N12A C17A 138.7(7) . . ?
N11B C16A N12A 104.9(17) . . ?
N11B C16A H16A 127.5 . . ?
N12A C16A H16A 127.5 . . ?
N12A C17A H17A 92.4 . . ?
C18A C17A N12A 124(3) . . ?
C18A C17A H17A 92.4 . . ?
C18A C17A C19A 135(3) . . ?
C19A C17A N12A 100(2) . . ?
C19A C17A H17A 92.4 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A O14A Gd1 127(2) . 1_554 ?
O14A C19A C17A 119(2) . . ?
O13A C19A C17A 115(2) . . ?
O13A C19A O14A 126(3) . . ?
C19A O13A Gd2 170(3) . 1_454 ?
Gd1 O5 H5A 92.1 . . ?
Gd1 O5 H5B 118.9 . . ?
H5A O5 H5B 104.8 . . ?
Gd2 O2 H2A 128.2 . . ?
Gd2 O2 H2B 126.2 . . ?
H2A O2 H2B 104.4 . . ?

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 O-3 C-2 O-2 -172.4(16) . . . . ?
Gd1 O-3 C-2 C-1 7.3(18) . . . . ?
Gd1 O-4 C-1 O-1 173.6(15) . . . . ?
Gd1 O-4 C-1 C-2 -6(2) . . . . ?
Gd1 O-5 C-3 O-8 -178(2) . . . 1_565 ?
Gd1 O-5 C-3 C-4 2(2) . . . . ?
Gd1 O-6 C-4 O-9 176.8(18) . . . 1_565 ?
Gd1 O-6 C-4 C-3 -4(2) . . . . ?
Gd1 O22B C21B O21B -147(12) 1_655 . . . ?
Gd1 O22B C21B C22B 24(18) 1_655 . . . ?
Gd1 O14A C19A C17A 168(2) 1_554 . . . ?
Gd1 O14A C19A O13A -17(6) 1_554 . . . ?
Gd2 O-1 C-1 O-4 172.5(16) . . . . ?
Gd2 O-1 C-1 C-2 -7.5(18) . . . . ?
Gd2 O-2 C-2 O-3 -171.5(15) . . . . ?
Gd2 O-2 C-2 C-1 8.9(19) . . . . ?
Gd2 O11B C11B O12B 13(7) . . . . ?
Gd2 O11B C11B C12B -158(3) . . . . ?
Gd2 O21B C21B O22B 18(6) . . . . ?
Gd2 O21B C21B C22B -154(3) . . . . ?
Gd2 O21A C21A O22A 18(8) . . . . ?
Gd2 O21A C21A C22A 180(3) . . . . ?
Gd2 O11A C11A O12A 5(8) . . . . ?
Gd2 O11A C11A C12A -150(3) . . . . ?
O-1 C-1 C-2 O-2 -1(2) . . . . ?
O-1 C-1 C-2 O-3 180(2) . . . . ?
O-4 C-1 C-2 O-2 179(2) . . . . ?
O-4 C-1 C-2 O-3 0(2) . . . . ?
O-5 C-3 C-4 O-6 1(2) . . . . ?
O-5 C-3 C-4 O-9 -179(3) . . . 1_565 ?
O-8 C-3 C-4 O-6 -179(3) 1_565 . . . ?
O-8 C-3 C-4 O-9 0(2) 1_565 . . 1_565 ?
O11B C11B C12B C13B 102(4) . . . . ?
O11B C11B C12B N11A -19(5) . . . . ?
O12B C11B C12B C13B -71(5) . . . . ?
O12B C11B C12B N11A 168(3) . . . . ?
C11B C12B N11A C14B 15(6) . . . . ?
C11B C12B N11A C16B -160(3) . . . . ?
C12B N11A C14B C15B -177(4) . . . . ?
C12B N11A C16B N12B -179(3) . . . . ?
C13B C12B N11A C14B -106(4) . . . . ?
C13B C12B N11A C16B 80(4) . . . . ?
N11A C14B C15B N12B -2(2) . . . . ?
C14B N11A C16B N12B 5(3) . . . . ?
C14B C15B N12B C16B 5(3) . . . . ?
C14B C15B N12B C17B -179(3) . . . . ?
C15B N12B C16B N11A -6(4) . . . . ?
C15B N12B C17B C18B -50(4) . . . . ?
C15B N12B C17B C19B 73(4) . . . . ?
N12B C17B C19B O13B -157(2) . . . . ?
N12B C17B C19B O14B 31(4) . . . . ?
C16B N11A C14B C15B -2(2) . . . . ?
C16B N12B C17B C18B 126(3) . . . . ?
C16B N12B C17B C19B -111(3) . . . . ?
C17B N12B C16B N11A 177(2) . . . . ?
C17B C19B O13B Gd2 -140(3) . . . 1_454 ?
C17B C19B O14B Gd1 152(3) . . . 1_554 ?
C18B C17B C19B O13B -31(4) . . . . ?
C18B C17B C19B O14B 157(3) . . . . ?
O13B C19B O14B Gd1 -20(7) . . . 1_554 ?
O14B C19B O13B Gd2 32(6) . . . 1_454 ?
O21B C21B C22B C23B 115(4) . . . . ?
O21B C21B C22B N21B -24(5) . . . . ?
O22B C21B C22B C23B -58(6) . . . . ?
O22B C21B C22B N21B 164(4) . . . . ?
C21B C22B N21B C24B -60(6) . . . . ?
C21B C22B N21B C26B 104(3) . . . . ?
C22B N21B C24B C25B 161(4) . . . . ?
C22B N21B C26B N22B -167(3) . . . . ?
C23B C22B N21B C24B 169(5) . . . . ?
C23B C22B N21B C26B -27(5) . . . . ?
N21B C24B C25B N22B 3(4) . . . . ?
C24B N21B C26B N22B 2(2) . . . . ?
C24B C25B N22B C26B -1(3) . . . . ?
C24B C25B N22B C27B 174(4) . . . . ?
C25B N22B C26B N21B -0.5(19) . . . . ?
C25B N22B C27B C28B 102(4) . . . . ?
C25B N22B C27B C29B 9(5) . . . . ?
N22B C27B C29B O23B 154(3) . . . . ?
N22B C27B C29B O24B -38(4) . . . . ?
C26B N21B C24B C25B -3(4) . . . . ?
C26B N22B C27B C28B -84(4) . . . . ?
C26B N22B C27B C29B -176(2) . . . . ?
C27B N22B C26B N21B -176(3) . . . . ?
C27B C29B O24B Gd1 -166(2) . . . 1_554 ?
C28B C27B C29B O23B 48(4) . . . . ?
C28B C27B C29B O24B -143(4) . . . . ?
O23B C29B O24B Gd1 -1(7) . . . 1_554 ?
O21A C21A O22A Gd1 -55(9) . . . 1_655 ?
O21A C21A C22A C23A 120(5) . . . . ?
O21A C21A C22A N21A 16(5) . . . . ?
C21A C22A N21A C26A 45(5) . . . . ?
C21A C22A N21A C24A -136(3) . . . . ?
O22A C21A C22A C23A -75(4) . . . . ?
O22A C21A C22A N21A -180(3) . . . . ?
C23A C22A N21A C26A -56(5) . . . . ?
C23A C22A N21A C24A 122(4) . . . . ?
C22A C21A O22A Gd1 142(5) . . . 1_655 ?
C22A N21A C26A N22A 173(4) . . . . ?
C22A N21A C24A C25A -176(3) . . . . ?
N21A C26A N22A C25A 6(3) . . . . ?
N21A C26A N22A C27A -164(3) . . . . ?
N21A C24A C25A N22A 1(4) . . . . ?
C26A N21A C24A C25A 3(4) . . . . ?
C26A N22A C25A C24A -5(4) . . . . ?
C26A N22A C27A C28A -33(4) . . . . ?
C26A N22A C27A C29A -147(3) . . . . ?
N22A C27A C29A O23A -165(3) . . . . ?
N22A C27A C29A O24A -24(5) . . . . ?
C24A N21A C26A N22A -5(3) . . . . ?
C25A N22A C27A C28A 158(4) . . . . ?
C25A N22A C27A C29A 45(5) . . . . ?
C27A N22A C25A C24A 164(3) . . . . ?
C27A C29A O24A Gd1 173(2) . . . 1_554 ?
C28A C27A C29A O23A 80(4) . . . . ?
C28A C27A C29A O24A -139(4) . . . . ?
O23A C29A O24A Gd1 -55(6) . . . 1_554 ?
O11A C11A C12A C13A 75(5) . . . . ?
O11A C11A C12A N11B -44(5) . . . . ?
C11A C12A N11B C14A 56(4) . . . . ?
C11A C12A N11B C16A -133(4) . . . . ?
O12A C11A C12A C13A -83(5) . . . . ?
O12A C11A C12A N11B 158(4) . . . . ?
C12A N11B C16A N12A -173(3) . . . . ?
C13A C12A N11B C14A -68(4) . . . . ?
C13A C12A N11B C16A 103(4) . . . . ?
C14A N11B C16A N12A -2(3) . . . . ?
C14A C15A N12A C16A -1(4) . . . . ?
C14A C15A N12A C17A -178(2) . . . . ?
N11B C14A C15A N12A 0(2) . . . . ?
C15A C14A N11B C12A 172(3) . . . . ?
C15A C14A N11B C16A 1(2) . . . . ?
C15A N12A C16A N11B 2(4) . . . . ?
C15A N12A C17A C18A -77(4) . . . . ?
C15A N12A C17A C19A 96(3) . . . . ?
N12A C17A C19A O14A -9(4) . . . . ?
N12A C17A C19A O13A 175(3) . . . . ?
C16A N12A C17A C18A 107(5) . . . . ?
C16A N12A C17A C19A -80(5) . . . . ?
C17A N12A C16A N11B 178(4) . . . . ?
C18A C17A C19A O14A 162(5) . . . . ?
C18A C17A C19A O13A -14(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.564
_oxdiff_exptl_absorpt_empirical_full_min 0.450
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/ethanol'
_exptl_crystal_preparation       'Spin-orbit coupling'
