# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1886461'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H46 Gd2 N6 O14, 2(N O3)'
_chemical_formula_sum            'C20 H46 Gd2 N8 O20'
_chemical_formula_weight         1033.15
_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 0.0030 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'
Gd Gd -0.1650 3.9040 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8005(8)
_cell_length_b                   9.3882(13)
_cell_length_c                   10.6360(6)
_cell_angle_alpha                101.502(8)
_cell_angle_beta                 96.239(6)
_cell_angle_gamma                97.956(9)
_cell_volume                     844.37(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    844.37
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      25.010
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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            6543
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5895
_reflns_number_total             6543
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.989
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1671
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5002(19)
 0.4998(19)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, {H3,H6} of C10
 At 1.2 times of:
  {H3a,H3b} of C3, {H4a,H4b} of C4, {H5a,H5b} of C5, {H6a,H6b} of C6, {H7a,
  H7b} of C7, {H8a,H8b} of C8, {H9a,H9b} of C9, {H10a,H10b} of C10, {H1a,H1b}
  of C1, {H2a,H2b} of C2
3. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C1-H3
 1.905274 with sigma of 0.02
 C3-H6
 1.925577 with sigma of 0.02
 C8-H1
 1.888999 with sigma of 0.02
 Gd1-H1
 2.953529 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.64174(7) 0.08602(6) 0.65674(5) 0.0174(2) Uani 1 1 d D . . . .
C1 C 0.9343(16) 0.2256(17) 0.5066(14) 0.036(3) Uani 1 1 d D . . . .
H1A H 0.965380 0.249616 0.425573 0.044 Uiso 1 1 calc R . . . .
H1B H 1.016137 0.178939 0.545911 0.044 Uiso 1 1 calc R . . . .
C2 C 0.9166(17) 0.3626(16) 0.5978(14) 0.036(3) Uani 1 1 d . . . . .
H2A H 1.017931 0.428756 0.621832 0.043 Uiso 1 1 calc R . . . .
H2B H 0.843065 0.414278 0.554345 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9358(15) 0.2465(17) 0.9195(13) 0.034(3) Uani 1 1 d D . . . .
H3A H 1.003839 0.180103 0.948188 0.041 Uiso 1 1 calc R . . . .
H3B H 0.941272 0.332981 0.991394 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9864(16) 0.2955(16) 0.7999(13) 0.034(3) Uani 1 1 d . . . . .
H4A H 1.067971 0.383650 0.828132 0.041 Uiso 1 1 calc R . . . .
H4B H 1.032328 0.216178 0.749032 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7981(17) 0.4571(15) 0.7899(15) 0.038(4) Uani 1 1 d . . . . .
H5A H 0.802648 0.449690 0.881742 0.046 Uiso 1 1 calc R . . . .
H5B H 0.864748 0.550009 0.786830 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6363(17) 0.4621(15) 0.7376(15) 0.038(4) Uani 1 1 d . . . . .
H6A H 0.601634 0.547257 0.791120 0.046 Uiso 1 1 calc R . . . .
H6B H 0.634407 0.478980 0.648554 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4772(18) 0.3260(17) 0.8607(13) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.416348 0.406173 0.883746 0.044 Uiso 1 1 calc R . . . .
H7B H 0.570584 0.345199 0.926462 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3812(18) 0.1812(16) 0.8640(16) 0.043(4) Uani 1 1 d D . . . .
H8A H 0.375858 0.173089 0.954906 0.052 Uiso 1 1 calc R . . . .
H8B H 0.274502 0.174712 0.820366 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3897(15) 0.3243(15) 0.6355(12) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.298474 0.260216 0.652461 0.034 Uiso 1 1 calc R . . . .
H9B H 0.364361 0.424884 0.642624 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4228(17) 0.2685(14) 0.5033(14) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.329793 0.262868 0.440026 0.037 Uiso 1 1 calc R . . . .
H10B H 0.507920 0.337339 0.483199 0.037 Uiso 1 1 calc R . . . .
H3 H 0.732(8) 0.147(11) 0.417(10) 0.046 Uiso 1 1 d DR . . . .
H6 H 0.728(7) 0.175(15) 0.947(5) 0.046 Uiso 1 1 d DR . . . .
N1 N 0.5249(12) 0.3279(11) 0.7340(10) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.8595(12) 0.3303(12) 0.7161(10) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.8271(16) -0.1137(13) 0.7552(13) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.7003(13) 0.2833(12) 0.1879(10) 0.028(3) Uani 1 1 d . . . . .
O1 O 0.4525(11) 0.0645(10) 0.7988(9) 0.032(2) Uani 1 1 d D . . . .
H1 H 0.407(13) -0.017(3) 0.810(12) 0.048 Uiso 1 1 d DR . . . .
O2 O 0.4652(11) 0.1289(8) 0.4922(8) 0.024(2) Uani 1 1 d . . . . .
O3 O 0.7888(11) 0.1252(11) 0.4781(8) 0.033(2) Uani 1 1 d D . . . .
O4 O 0.6893(12) -0.1200(10) 0.7765(10) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.8692(11) -0.0338(10) 0.6780(9) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.7799(11) 0.1710(11) 0.8832(8) 0.027(2) Uani 1 1 d D . . . .
O7 O 0.9167(15) -0.1808(13) 0.8076(13) 0.061(4) Uani 1 1 d . . . . .
O8 O 0.6666(12) 0.1597(11) 0.1092(9) 0.038(2) Uani 1 1 d . . . . .
O9 O 0.7465(13) 0.3927(11) 0.1485(10) 0.043(3) Uani 1 1 d . . . . .
O10 O 0.6896(13) 0.2892(12) 0.3037(9) 0.043(3) Uani 1 1 d . . . . .


_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 3.8572(12) 2_656 ?
Gd1 N1 2.641(10) . ?
Gd1 N2 2.697(11) . ?
Gd1 N3 2.921(12) . ?
Gd1 O1 2.382(9) . ?
Gd1 O2 2.345(9) . ?
Gd1 O2 2.311(8) 2_656 ?
Gd1 O3 2.470(9) . ?
Gd1 O4 2.574(10) . ?
Gd1 O5 2.439(9) . ?
Gd1 O6 2.499(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.49(2) . ?
C1 O3 1.445(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.474(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(19) . ?
C3 O6 1.428(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N2 1.466(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.482(19) . ?
C5 N2 1.491(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.477(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.51(2) . ?
C7 N1 1.457(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O1 1.433(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.474(18) . ?
C9 N1 1.490(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O2 1.398(15) . ?
N3 O4 1.253(16) . ?
N3 O5 1.267(16) . ?
N3 O7 1.230(15) . ?
N4 O8 1.264(14) . ?
N4 O9 1.220(14) . ?
N4 O10 1.236(14) . ?
O1 H1 0.851(14) . ?
O3 H3 0.850(15) . ?
O6 H6 0.850(15) . ?

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
N1 Gd1 Gd1 99.4(2) . 2_656 ?
N1 Gd1 N2 67.6(3) . . ?
N1 Gd1 N3 141.6(3) . . ?
N2 Gd1 Gd1 130.6(2) . 2_656 ?
N2 Gd1 N3 98.1(3) . . ?
N3 Gd1 Gd1 115.5(2) . 2_656 ?
O1 Gd1 Gd1 95.3(2) . 2_656 ?
O1 Gd1 N1 65.0(3) . . ?
O1 Gd1 N2 117.7(3) . . ?
O1 Gd1 N3 95.1(4) . . ?
O1 Gd1 O3 166.6(3) . . ?
O1 Gd1 O4 71.2(3) . . ?
O1 Gd1 O5 120.0(3) . . ?
O1 Gd1 O6 72.8(3) . . ?
O2 Gd1 Gd1 33.79(18) . 2_656 ?
O2 Gd1 Gd1 34.4(2) 2_656 2_656 ?
O2 Gd1 N1 130.4(3) 2_656 . ?
O2 Gd1 N1 68.3(3) . . ?
O2 Gd1 N2 146.9(3) 2_656 . ?
O2 Gd1 N2 104.2(3) . . ?
O2 Gd1 N3 148.9(3) . . ?
O2 Gd1 N3 81.3(3) 2_656 . ?
O2 Gd1 O1 95.2(3) 2_656 . ?
O2 Gd1 O1 93.5(3) . . ?
O2 Gd1 O2 68.1(3) 2_656 . ?
O2 Gd1 O3 73.2(3) . . ?
O2 Gd1 O3 81.5(3) 2_656 . ?
O2 Gd1 O4 75.8(3) 2_656 . ?
O2 Gd1 O4 139.3(3) . . ?
O2 Gd1 O5 138.8(3) . . ?
O2 Gd1 O5 84.5(3) 2_656 . ?
O2 Gd1 O6 147.7(3) . . ?
O2 Gd1 O6 140.4(3) 2_656 . ?
O3 Gd1 Gd1 74.7(2) . 2_656 ?
O3 Gd1 N1 107.3(3) . . ?
O3 Gd1 N2 65.7(3) . . ?
O3 Gd1 N3 97.3(4) . . ?
O3 Gd1 O4 120.0(3) . . ?
O3 Gd1 O6 117.7(3) . . ?
O4 Gd1 Gd1 108.3(2) . 2_656 ?
O4 Gd1 N1 129.6(3) . . ?
O4 Gd1 N2 116.3(3) . . ?
O4 Gd1 N3 25.4(4) . . ?
O5 Gd1 Gd1 113.6(2) . 2_656 ?
O5 Gd1 N1 145.2(3) . . ?
O5 Gd1 N2 82.0(3) . . ?
O5 Gd1 N3 25.4(4) . . ?
O5 Gd1 O3 72.8(3) . . ?
O5 Gd1 O4 50.6(3) . . ?
O5 Gd1 O6 70.8(3) . . ?
O6 Gd1 Gd1 167.4(2) . 2_656 ?
O6 Gd1 N1 79.4(3) . . ?
O6 Gd1 N2 60.7(3) . . ?
O6 Gd1 N3 63.0(3) . . ?
O6 Gd1 O4 64.6(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
O3 C1 H1A 109.8 . . ?
O3 C1 H1B 109.8 . . ?
O3 C1 C2 109.3(11) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C2 C1 111.5(11) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
O6 C3 H3A 110.4 . . ?
O6 C3 H3B 110.4 . . ?
O6 C3 C4 106.8(10) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N2 C4 C3 113.4(11) . . ?
N2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 N2 112.4(12) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N1 C6 C5 114.6(11) . . ?
N1 C6 H6A 108.6 . . ?
N1 C6 H6B 108.6 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.4(12) . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O1 C8 C7 108.3(11) . . ?
O1 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C10 C9 N1 111.1(11) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O2 C10 C9 110.5(11) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C6 N1 Gd1 111.8(8) . . ?
C6 N1 C9 107.4(10) . . ?
C7 N1 Gd1 108.3(8) . . ?
C7 N1 C6 111.4(11) . . ?
C7 N1 C9 111.2(11) . . ?
C9 N1 Gd1 106.6(7) . . ?
C2 N2 Gd1 110.4(8) . . ?
C2 N2 C5 112.0(11) . . ?
C4 N2 Gd1 105.5(8) . . ?
C4 N2 C2 109.3(11) . . ?
C4 N2 C5 108.8(11) . . ?
C5 N2 Gd1 110.5(8) . . ?
O4 N3 Gd1 61.7(7) . . ?
O4 N3 O5 116.6(12) . . ?
O5 N3 Gd1 55.6(6) . . ?
O7 N3 Gd1 171.3(10) . . ?
O7 N3 O4 121.4(15) . . ?
O7 N3 O5 122.0(14) . . ?
O9 N4 O8 119.4(11) . . ?
O9 N4 O10 121.7(12) . . ?
O10 N4 O8 118.9(11) . . ?
Gd1 O1 H1 124(2) . . ?
C8 O1 Gd1 126.5(8) . . ?
C8 O1 H1 109(2) . . ?
Gd1 O2 Gd1 111.9(3) 2_656 . ?
C10 O2 Gd1 128.3(8) . 2_656 ?
C10 O2 Gd1 119.2(8) . . ?
Gd1 O3 H3 111(8) . . ?
C1 O3 Gd1 119.4(7) . . ?
C1 O3 H3 109(3) . . ?
N3 O4 Gd1 93.0(8) . . ?
N3 O5 Gd1 99.1(8) . . ?
Gd1 O6 H6 120(4) . . ?
C3 O6 Gd1 125.7(8) . . ?
C3 O6 H6 113(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5002(19)
2 0.4998(19)
####################################################################### 
# 
# 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_2-383K
_database_code_depnum_ccdc_archive 'CCDC 1886465'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H43 Gd3 N8 O20, C2 H6 O'
_chemical_formula_sum            'C22 H49 Gd3 N8 O21'
_chemical_formula_weight         1233.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12GD1
_chemical_oxdiff_usercomment     GD-383
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.4960(6)
_cell_length_b                   14.9727(3)
_cell_length_c                   9.1211(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3891.64(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    383.00(14)
_cell_measurement_theta_max      28.9265
_cell_measurement_theta_min      2.5342
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9369
_diffrn_reflns_point_group_measured_fraction_full 0.724
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      383.00(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00   60.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   55.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -11.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000   30.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0030607000
_diffrn_orient_matrix_UB_12      0.0219376000
_diffrn_orient_matrix_UB_13      0.0682290000
_diffrn_orient_matrix_UB_21      -0.0007752000
_diffrn_orient_matrix_UB_22      -0.0419854000
_diffrn_orient_matrix_UB_23      0.0360441000
_diffrn_orient_matrix_UB_31      0.0246839000
_diffrn_orient_matrix_UB_32      0.0014186000
_diffrn_orient_matrix_UB_33      0.0095544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.361
_reflns_Friedel_fraction_full    0.413
_reflns_Friedel_fraction_max     0.413
_reflns_number_gt                4434
_reflns_number_total             4961
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_extinction_coef       0.00035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.003
_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)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O21B-C22B = O21A-C22A
 1.35 with sigma of 0.01
 O21A-C21A
 2.6 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 H21H-H8
 2.3 with sigma of 0.01
 C22A-C21A = C22B-C21B
 1.5 with sigma of 0.01
 C21B-O21B
 2.6 with sigma of 0.01
 H20B-H21E
 2.3 with sigma of 0.01
 C11-H8
 1.923651 with sigma of 0.02
 C10-H6
 1.899884 with sigma of 0.02
 C4-H5
 1.88822 with sigma of 0.02
 O21A-C22A \\sim O21B-C22B
 with sigma of 0.01
 C22A-C21A \\sim C21A-C21B
 with sigma of 0.01
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.01
 O21A-C21A \\sim O21B-C21B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O21B \\sim C22B \\sim C21B \\sim O21A \\sim C22A \\sim C21A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O17 \\sim N7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O21B) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C21B)=Sof(H21E)=Sof(H21F)=Sof(H21G)=Sof(O21B)=Sof(H21H)=Sof(C22B)=
 Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O21A)=Sof(H21D)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=FVAR(1)
5.a Riding coordinates:
 O21A(H21D), O21B(H21H)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22A(H22A,
 H22B), C22B(H22C,H22D)
5.c Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C21B(H21E,H21F,H21G)
;
_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 0.78365(2) 0.69644(3) 0.91885(6) 0.03379(14) Uani 1 1 d . . . . .
Gd2 Gd 0.86532(2) 0.54564(3) 0.76349(7) 0.04066(16) Uani 1 1 d . . . . .
Gd3 Gd 0.91717(2) 0.75349(3) 0.86613(7) 0.03560(14) Uani 1 1 d . . . . .
C1 C 0.7477(4) 0.5077(7) 0.7880(15) 0.055(3) Uani 1 1 d . . . . .
H1A H 0.7392 0.4874 0.8854 0.066 Uiso 1 1 calc R . . . .
H1B H 0.7540 0.4557 0.7276 0.066 Uiso 1 1 calc R . . . .
C2 C 0.7082(4) 0.5611(7) 0.7231(16) 0.061(4) Uani 1 1 d . . . . .
H2A H 0.7153 0.5752 0.6217 0.073 Uiso 1 1 calc R . . . .
H2B H 0.6796 0.5260 0.7250 0.073 Uiso 1 1 calc R . . . .
C3 C 0.6692(4) 0.6282(9) 0.9285(18) 0.074(4) Uani 1 1 d . . . . .
H3A H 0.6804 0.5772 0.9840 0.088 Uiso 1 1 calc R . . . .
H3B H 0.6384 0.6133 0.8900 0.088 Uiso 1 1 calc R . . . .
C4 C 0.6647(4) 0.7081(10) 1.0304(18) 0.074(4) Uani 1 1 d D . . . .
H4A H 0.6403 0.7478 0.9952 0.089 Uiso 1 1 calc R . . . .
H4B H 0.6563 0.6882 1.1281 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6822(4) 0.7165(8) 0.7118(15) 0.063(4) Uani 1 1 d . . . . .
H5A H 0.6688 0.7632 0.7724 0.075 Uiso 1 1 calc R . . . .
H5B H 0.6574 0.6922 0.6510 0.075 Uiso 1 1 calc R . . . .
C6 C 0.7197(4) 0.7563(8) 0.6150(14) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.7309 0.7106 0.5483 0.061 Uiso 1 1 calc R . . . .
H6B H 0.7058 0.8035 0.5564 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7996(4) 0.8056(8) 0.5940(13) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.8170 0.8586 0.6217 0.058 Uiso 1 1 calc R . . . .
H7B H 0.7875 0.8147 0.4957 0.058 Uiso 1 1 calc R . . . .
C8 C 0.8318(4) 0.7270(7) 0.5942(12) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.8158 0.6760 0.5516 0.052 Uiso 1 1 calc R . . . .
H8B H 0.8590 0.7401 0.5340 0.052 Uiso 1 1 calc R . . . .
C9 C 0.7464(4) 0.8833(7) 0.7605(16) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.7421 0.9261 0.6818 0.066 Uiso 1 1 calc R . . . .
H9B H 0.7169 0.8776 0.8124 0.066 Uiso 1 1 calc R . . . .
C10 C 0.7833(4) 0.9169(6) 0.8635(14) 0.052(3) Uani 1 1 d D . . . .
H10A H 0.8101 0.9379 0.8077 0.062 Uiso 1 1 calc R . . . .
H10B H 0.7710 0.9668 0.9191 0.062 Uiso 1 1 calc R . . . .
C11 C 1.0272(4) 0.8647(9) 0.8580(17) 0.072(4) Uani 1 1 d D . . . .
H11A H 1.0460 0.8792 0.9435 0.086 Uiso 1 1 calc R . . . .
H11B H 1.0359 0.9048 0.7791 0.086 Uiso 1 1 calc R . . . .
C12 C 1.0354(4) 0.7697(9) 0.8131(17) 0.074(5) Uani 1 1 d . . . . .
H12A H 1.0278 0.7633 0.7099 0.088 Uiso 1 1 calc R . . . .
H12B H 1.0684 0.7558 0.8250 0.088 Uiso 1 1 calc R . . . .
C13 C 0.9792(4) 0.5968(8) 0.7128(14) 0.061(4) Uani 1 1 d . . . . .
H13A H 0.9888 0.6321 0.6289 0.073 Uiso 1 1 calc R . . . .
H13B H 0.9803 0.5342 0.6853 0.073 Uiso 1 1 calc R . . . .
C14 C 1.0119(4) 0.6135(8) 0.8390(17) 0.076(4) Uani 1 1 d . . . . .
H14A H 1.0055 0.5704 0.9159 0.091 Uiso 1 1 calc R . . . .
H14B H 1.0439 0.6047 0.8066 0.091 Uiso 1 1 calc R . . . .
C15 C 1.0197(4) 0.7060(10) 1.0551(16) 0.073(4) Uani 1 1 d . . . . .
H15A H 1.0273 0.7670 1.0818 0.087 Uiso 1 1 calc R . . . .
H15B H 1.0478 0.6704 1.0689 0.087 Uiso 1 1 calc R . . . .
C16 C 0.9833(4) 0.6730(10) 1.1558(15) 0.077(5) Uani 1 1 d . . . . .
H16A H 0.9940 0.6808 1.2559 0.093 Uiso 1 1 calc R . . . .
H16B H 0.9788 0.6096 1.1393 0.093 Uiso 1 1 calc R . . . .
C17 C 0.9009(4) 0.6622(8) 1.2097(14) 0.062(4) Uani 1 1 d . . . . .
H17A H 0.9148 0.6305 1.2915 0.074 Uiso 1 1 calc R . . . .
H17B H 0.8762 0.7002 1.2480 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8799(4) 0.5959(9) 1.1056(13) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.9033 0.5517 1.0794 0.067 Uiso 1 1 calc R . . . .
H18B H 0.8541 0.5652 1.1533 0.067 Uiso 1 1 calc R . . . .
C19 C 0.9380(5) 0.8067(9) 1.2116(15) 0.071(4) Uani 1 1 d . . . . .
H19A H 0.9651 0.8406 1.1791 0.085 Uiso 1 1 calc R . . . .
H19B H 0.9407 0.7980 1.3166 0.085 Uiso 1 1 calc R . . . .
C20 C 0.8930(5) 0.8597(9) 1.1781(14) 0.070(4) Uani 1 1 d . . . . .
H20A H 0.8674 0.8369 1.2374 0.084 Uiso 1 1 calc R . . . .
H20B H 0.8977 0.9220 1.2028 0.084 Uiso 1 1 calc DR . . . .
H5 H 0.7048(19) 0.804(5) 1.077(15) 0.105 Uiso 1 1 d DR . . . .
H6 H 0.825(2) 0.861(5) 1.000(12) 0.105 Uiso 1 1 d DR . . . .
H8 H 0.9614(11) 0.879(3) 0.815(3) 0.105 Uiso 1 1 d DR . . . .
N1 N 0.7601(3) 0.7933(6) 0.6961(10) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.7011(3) 0.6452(6) 0.8070(11) 0.051(3) Uani 1 1 d . . . . .
N3 N 1.0070(3) 0.7040(6) 0.8990(13) 0.055(3) Uani 1 1 d . . . . .
N4 N 0.9376(3) 0.7193(6) 1.1379(10) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.8934(5) 0.3825(8) 0.9089(19) 0.095(4) Uani 1 1 d . . . . .
N6 N 0.8638(4) 0.4554(8) 0.4787(14) 0.058(3) Uani 1 1 d . . . . .
N7 N 0.7711(5) 0.6400(9) 1.2219(14) 0.094(3) Uani 1 1 d . U . . .
N8 N 0.9236(4) 0.8789(8) 0.6095(13) 0.064(3) Uani 1 1 d . . . . .
O1 O 0.8632(2) 0.6386(4) 0.9766(8) 0.0370(17) Uani 1 1 d . . . . .
O2 O 0.8468(2) 0.7051(4) 0.7387(8) 0.0342(16) Uani 1 1 d . . . . .
O3 O 0.7878(2) 0.5619(4) 0.7952(9) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.9343(2) 0.6197(5) 0.7541(11) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.7082(3) 0.7541(6) 1.0349(11) 0.060(2) Uani 1 1 d D . . . .
O6 O 0.7981(3) 0.8479(5) 0.9623(9) 0.048(2) Uani 1 1 d D . . . .
O7 O 0.8813(2) 0.8519(5) 1.0260(9) 0.048(2) Uani 1 1 d . . . . .
O8 O 0.9779(2) 0.8736(5) 0.8913(9) 0.061(2) Uani 1 1 d D . . . .
O9 O 0.9205(3) 0.4267(7) 0.8323(14) 0.103(4) Uani 1 1 d . . . . .
O10 O 0.8529(4) 0.4149(7) 0.9239(14) 0.099(4) Uani 1 1 d . . . . .
O11 O 0.9045(5) 0.3149(8) 0.969(2) 0.182(9) Uani 1 1 d . . . . .
O12 O 0.8849(4) 0.5241(7) 0.5045(11) 0.088(3) Uani 1 1 d . . . . .
O13 O 0.8387(4) 0.4276(7) 0.5845(13) 0.093(3) Uani 1 1 d . . . . .
O14 O 0.8664(3) 0.4158(7) 0.3634(12) 0.080(3) Uani 1 1 d . . . . .
O15 O 0.7905(3) 0.7113(5) 1.1977(10) 0.059(2) Uani 1 1 d . . . . .
O16 O 0.7609(3) 0.5901(5) 1.1146(10) 0.057(2) Uani 1 1 d . . . . .
O17 O 0.7626(4) 0.6144(7) 1.3453(11) 0.099(3) Uani 1 1 d . U . . .
O18 O 0.8960(3) 0.8894(6) 0.7152(10) 0.059(2) Uani 1 1 d . . . . .
O19 O 0.9455(3) 0.8055(6) 0.6085(10) 0.071(3) Uani 1 1 d . . . . .
O20 O 0.9314(4) 0.9362(7) 0.5210(12) 0.095(3) Uani 1 1 d . . . . .
C21A C 0.8913(7) 1.090(2) 0.872(4) 0.148(9) Uani 0.676(17) 1 d D U P A 4
H21A H 0.8908 1.0803 0.7679 0.221 Uiso 0.676(17) 1 calc GR . P A 4
H21B H 0.8733 1.1430 0.8944 0.221 Uiso 0.676(17) 1 calc GR . P A 4
H21C H 0.8778 1.0399 0.9212 0.221 Uiso 0.676(17) 1 calc GR . P A 4
C21B C 0.9110(15) 1.103(5) 1.022(4) 0.153(10) Uani 0.324(17) 1 d D U P A 3
H21E H 0.9177 1.0499 1.0781 0.230 Uiso 0.324(17) 1 calc DGR . P A 3
H21F H 0.8777 1.1070 1.0061 0.230 Uiso 0.324(17) 1 calc GR . P A 3
H21G H 0.9218 1.1542 1.0740 0.230 Uiso 0.324(17) 1 calc GR . P A 3
O21A O 0.9717(7) 1.0403(13) 0.972(3) 0.139(7) Uani 0.676(17) 1 d D U P A 4
H21D H 0.9988 1.0546 0.9506 0.209 Uiso 0.676(17) 1 d R . P A 4
C22A C 0.9409(8) 1.1031(16) 0.922(4) 0.157(7) Uani 0.676(17) 1 d D U P A 4
H22A H 0.9567 1.1318 0.8403 0.189 Uiso 0.676(17) 1 calc R . P A 4
H22B H 0.9393 1.1475 0.9990 0.189 Uiso 0.676(17) 1 calc R . P A 4
O21B O 0.9772(14) 1.056(3) 0.845(5) 0.144(9) Uani 0.324(17) 1 d D U P A 3
H21H H 0.9833 1.0165 0.9040 0.215 Uiso 0.324(17) 1 d DR . P A 3
C22B C 0.9356(18) 1.097(5) 0.876(4) 0.154(7) Uani 0.324(17) 1 d D U P A 3
H22C H 0.9129 1.0705 0.8100 0.184 Uiso 0.324(17) 1 calc R . P A 3
H22D H 0.9394 1.1583 0.8447 0.184 Uiso 0.324(17) 1 calc R . P A 3


_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 Gd2 3.5386(7) . ?
Gd1 Gd3 3.9290(7) . ?
Gd1 N1 2.585(9) . ?
Gd1 N2 2.678(9) . ?
Gd1 N7 2.913(12) . ?
Gd1 O1 2.484(6) . ?
Gd1 O2 2.440(6) . ?
Gd1 O3 2.312(7) . ?
Gd1 O5 2.546(7) . ?
Gd1 O6 2.338(7) . ?
Gd1 O15 2.561(9) . ?
Gd1 O16 2.479(8) . ?
Gd2 Gd3 3.5700(7) . ?
Gd2 N5 2.892(12) . ?
Gd2 N6 2.928(12) . ?
Gd2 O1 2.391(7) . ?
Gd2 O2 2.455(6) . ?
Gd2 O3 2.241(6) . ?
Gd2 O4 2.260(7) . ?
Gd2 O9 2.457(9) . ?
Gd2 O10 2.468(9) . ?
Gd2 O12 2.448(10) . ?
Gd2 O13 2.523(9) . ?
Gd3 N3 2.683(8) . ?
Gd3 N4 2.597(9) . ?
Gd3 O1 2.517(7) . ?
Gd3 O2 2.428(6) . ?
Gd3 O4 2.301(7) . ?
Gd3 O7 2.311(7) . ?
Gd3 O8 2.507(7) . ?
Gd3 O18 2.530(8) . ?
Gd3 O19 2.605(10) . ?
C1 C2 1.503(15) . ?
C1 O3 1.402(11) . ?
C2 N2 1.487(14) . ?
C3 C4 1.520(18) . ?
C3 N2 1.456(15) . ?
C4 O5 1.418(14) . ?
C5 C6 1.508(17) . ?
C5 N2 1.478(14) . ?
C6 N1 1.476(13) . ?
C7 C8 1.492(14) . ?
C7 N1 1.473(13) . ?
C8 O2 1.424(12) . ?
C9 C10 1.497(15) . ?
C9 N1 1.521(13) . ?
C10 O6 1.434(13) . ?
C11 C12 1.498(16) . ?
C11 O8 1.442(12) . ?
C12 N3 1.494(15) . ?
C13 C14 1.501(17) . ?
C13 O4 1.377(12) . ?
C14 N3 1.468(14) . ?
C15 C16 1.472(18) . ?
C15 N3 1.469(16) . ?
C16 N4 1.484(15) . ?
C17 C18 1.498(16) . ?
C17 N4 1.502(15) . ?
C18 O1 1.421(12) . ?
C19 C20 1.538(17) . ?
C19 N4 1.472(15) . ?
C20 O7 1.432(13) . ?
N5 O9 1.233(15) . ?
N5 O10 1.259(14) . ?
N5 O11 1.195(15) . ?
N6 O12 1.215(12) . ?
N6 O13 1.271(14) . ?
N6 O14 1.209(13) . ?
N7 O15 1.222(13) . ?
N7 O16 1.266(13) . ?
N7 O17 1.213(14) . ?
N8 O18 1.255(13) . ?
N8 O19 1.265(13) . ?
N8 O20 1.198(13) . ?
C21A C22A 1.498(10) . ?
C21B C22B 1.503(10) . ?
O21A C22A 1.365(10) . ?
O21B C22B 1.364(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd3 56.829(13) . . ?
N1 Gd1 Gd2 102.4(2) . . ?
N1 Gd1 Gd3 91.93(19) . . ?
N1 Gd1 N2 68.5(3) . . ?
N1 Gd1 N7 151.2(4) . . ?
N2 Gd1 Gd2 104.0(2) . . ?
N2 Gd1 Gd3 150.1(2) . . ?
N2 Gd1 N7 99.8(4) . . ?
N7 Gd1 Gd2 106.0(3) . . ?
N7 Gd1 Gd3 107.4(3) . . ?
O1 Gd1 Gd2 42.44(16) . . ?
O1 Gd1 Gd3 38.52(15) . . ?
O1 Gd1 N1 126.8(3) . . ?
O1 Gd1 N2 141.6(2) . . ?
O1 Gd1 N7 79.1(3) . . ?
O1 Gd1 O5 143.2(3) . . ?
O1 Gd1 O15 75.5(3) . . ?
O2 Gd1 Gd2 43.87(14) . . ?
O2 Gd1 Gd3 36.09(15) . . ?
O2 Gd1 N1 68.5(2) . . ?
O2 Gd1 N2 114.0(3) . . ?
O2 Gd1 N7 138.2(3) . . ?
O2 Gd1 O1 59.2(2) . . ?
O2 Gd1 O5 152.2(3) . . ?
O2 Gd1 O15 127.4(2) . . ?
O2 Gd1 O16 135.4(2) . . ?
O3 Gd1 Gd2 38.29(15) . . ?
O3 Gd1 Gd3 94.61(16) . . ?
O3 Gd1 N1 96.8(3) . . ?
O3 Gd1 N2 67.0(2) . . ?
O3 Gd1 N7 102.5(3) . . ?
O3 Gd1 O1 75.7(2) . . ?
O3 Gd1 O2 71.3(2) . . ?
O3 Gd1 O5 122.8(2) . . ?
O3 Gd1 O6 156.8(3) . . ?
O3 Gd1 O15 123.8(3) . . ?
O3 Gd1 O16 78.8(3) . . ?
O5 Gd1 Gd2 159.68(19) . . ?
O5 Gd1 Gd3 142.61(18) . . ?
O5 Gd1 N1 85.3(3) . . ?
O5 Gd1 N2 60.9(3) . . ?
O5 Gd1 N7 66.4(4) . . ?
O5 Gd1 O15 67.8(3) . . ?
O6 Gd1 Gd2 124.82(19) . . ?
O6 Gd1 Gd3 68.88(18) . . ?
O6 Gd1 N1 68.6(3) . . ?
O6 Gd1 N2 119.8(3) . . ?
O6 Gd1 N7 98.2(3) . . ?
O6 Gd1 O1 98.1(2) . . ?
O6 Gd1 O2 86.2(2) . . ?
O6 Gd1 O5 75.5(3) . . ?
O6 Gd1 O15 74.6(3) . . ?
O6 Gd1 O16 123.2(3) . . ?
O15 Gd1 Gd2 113.76(19) . . ?
O15 Gd1 Gd3 91.65(19) . . ?
O15 Gd1 N1 138.8(3) . . ?
O15 Gd1 N2 118.1(3) . . ?
O15 Gd1 N7 24.7(3) . . ?
O16 Gd1 Gd2 92.91(19) . . ?
O16 Gd1 Gd3 118.8(2) . . ?
O16 Gd1 N1 149.1(3) . . ?
O16 Gd1 N2 81.9(3) . . ?
O16 Gd1 N7 25.6(3) . . ?
O16 Gd1 O1 82.1(2) . . ?
O16 Gd1 O5 72.4(3) . . ?
O16 Gd1 O15 50.2(3) . . ?
Gd1 Gd2 Gd3 67.106(14) . . ?
N5 Gd2 Gd1 122.5(3) . . ?
N5 Gd2 Gd3 120.1(3) . . ?
N5 Gd2 N6 91.2(4) . . ?
N6 Gd2 Gd1 129.8(2) . . ?
N6 Gd2 Gd3 129.9(2) . . ?
O1 Gd2 Gd1 44.51(15) . . ?
O1 Gd2 Gd3 44.73(16) . . ?
O1 Gd2 N5 97.2(4) . . ?
O1 Gd2 N6 171.6(3) . . ?
O1 Gd2 O2 60.2(2) . . ?
O1 Gd2 O9 103.3(3) . . ?
O1 Gd2 O10 88.6(3) . . ?
O1 Gd2 O12 150.0(3) . . ?
O1 Gd2 O13 157.9(3) . . ?
O2 Gd2 Gd1 43.54(15) . . ?
O2 Gd2 Gd3 42.74(14) . . ?
O2 Gd2 N5 157.3(4) . . ?
O2 Gd2 N6 111.4(3) . . ?
O2 Gd2 O9 150.0(3) . . ?
O2 Gd2 O10 142.6(3) . . ?
O2 Gd2 O13 123.8(3) . . ?
O3 Gd2 Gd1 39.73(17) . . ?
O3 Gd2 Gd3 106.24(16) . . ?
O3 Gd2 N5 107.8(4) . . ?
O3 Gd2 N6 98.6(3) . . ?
O3 Gd2 O1 78.9(2) . . ?
O3 Gd2 O2 72.2(2) . . ?
O3 Gd2 O4 144.1(2) . . ?
O3 Gd2 O9 132.6(3) . . ?
O3 Gd2 O10 82.5(3) . . ?
O3 Gd2 O12 111.3(3) . . ?
O3 Gd2 O13 82.1(3) . . ?
O4 Gd2 Gd1 105.93(17) . . ?
O4 Gd2 Gd3 38.91(17) . . ?
O4 Gd2 N5 101.0(4) . . ?
O4 Gd2 N6 101.9(3) . . ?
O4 Gd2 O1 76.5(3) . . ?
O4 Gd2 O2 72.9(2) . . ?
O4 Gd2 O9 79.0(3) . . ?
O4 Gd2 O10 122.4(4) . . ?
O4 Gd2 O12 80.2(3) . . ?
O4 Gd2 O13 125.5(3) . . ?
O9 Gd2 Gd1 141.3(3) . . ?
O9 Gd2 Gd3 107.5(3) . . ?
O9 Gd2 N5 25.0(3) . . ?
O9 Gd2 N6 84.4(4) . . ?
O9 Gd2 O10 50.6(3) . . ?
O9 Gd2 O13 81.4(4) . . ?
O10 Gd2 Gd1 100.1(3) . . ?
O10 Gd2 Gd3 126.5(3) . . ?
O10 Gd2 N5 25.6(3) . . ?
O10 Gd2 N6 99.1(4) . . ?
O10 Gd2 O13 77.6(4) . . ?
O12 Gd2 Gd1 128.3(3) . . ?
O12 Gd2 Gd3 105.9(2) . . ?
O12 Gd2 N5 105.6(4) . . ?
O12 Gd2 N6 24.1(3) . . ?
O12 Gd2 O2 95.1(3) . . ?
O12 Gd2 O9 90.3(4) . . ?
O12 Gd2 O10 120.0(4) . . ?
O12 Gd2 O13 49.6(3) . . ?
O13 Gd2 Gd1 120.5(3) . . ?
O13 Gd2 Gd3 154.8(3) . . ?
O13 Gd2 N5 77.8(4) . . ?
O13 Gd2 N6 25.6(3) . . ?
Gd2 Gd3 Gd1 56.066(13) . . ?
N3 Gd3 Gd1 148.3(2) . . ?
N3 Gd3 Gd2 100.6(2) . . ?
N4 Gd3 Gd1 93.3(2) . . ?
N4 Gd3 Gd2 99.9(2) . . ?
N4 Gd3 N3 68.0(3) . . ?
N4 Gd3 O19 148.3(3) . . ?
O1 Gd3 Gd1 37.93(14) . . ?
O1 Gd3 Gd2 41.97(15) . . ?
O1 Gd3 N3 110.4(3) . . ?
O1 Gd3 N4 67.7(3) . . ?
O1 Gd3 O18 128.4(2) . . ?
O1 Gd3 O19 139.0(3) . . ?
O2 Gd3 Gd1 36.29(16) . . ?
O2 Gd3 Gd2 43.32(14) . . ?
O2 Gd3 N3 139.4(3) . . ?
O2 Gd3 N4 125.7(3) . . ?
O2 Gd3 O1 58.9(2) . . ?
O2 Gd3 O8 145.9(2) . . ?
O2 Gd3 O18 77.4(2) . . ?
O2 Gd3 O19 85.1(3) . . ?
O4 Gd3 Gd1 94.07(17) . . ?
O4 Gd3 Gd2 38.08(17) . . ?
O4 Gd3 N3 66.8(3) . . ?
O4 Gd3 N4 101.8(3) . . ?
O4 Gd3 O1 73.3(3) . . ?
O4 Gd3 O2 72.7(2) . . ?
O4 Gd3 O7 158.3(3) . . ?
O4 Gd3 O8 121.2(2) . . ?
O4 Gd3 O18 120.6(3) . . ?
O4 Gd3 O19 78.1(3) . . ?
O7 Gd3 Gd1 68.46(18) . . ?
O7 Gd3 Gd2 122.54(19) . . ?
O7 Gd3 N3 121.9(3) . . ?
O7 Gd3 N4 67.8(3) . . ?
O7 Gd3 O1 85.0(2) . . ?
O7 Gd3 O2 97.3(2) . . ?
O7 Gd3 O8 77.9(3) . . ?
O7 Gd3 O18 74.0(3) . . ?
O7 Gd3 O19 121.1(3) . . ?
O8 Gd3 Gd1 144.45(17) . . ?
O8 Gd3 Gd2 159.26(17) . . ?
O8 Gd3 N3 61.9(3) . . ?
O8 Gd3 N4 84.2(3) . . ?
O8 Gd3 O1 151.1(2) . . ?
O8 Gd3 O18 68.8(3) . . ?
O8 Gd3 O19 69.7(3) . . ?
O18 Gd3 Gd1 90.6(2) . . ?
O18 Gd3 Gd2 117.36(19) . . ?
O18 Gd3 N3 120.7(3) . . ?
O18 Gd3 N4 137.0(3) . . ?
O18 Gd3 O19 48.9(3) . . ?
O19 Gd3 Gd1 118.4(2) . . ?
O19 Gd3 Gd2 98.8(2) . . ?
O19 Gd3 N3 83.5(3) . . ?
O3 C1 C2 108.7(9) . . ?
N2 C2 C1 110.5(10) . . ?
N2 C3 C4 112.3(10) . . ?
O5 C4 C3 109.1(10) . . ?
N2 C5 C6 111.9(10) . . ?
N1 C6 C5 114.0(10) . . ?
N1 C7 C8 111.8(9) . . ?
O2 C8 C7 111.6(9) . . ?
C10 C9 N1 111.1(8) . . ?
O6 C10 C9 111.0(9) . . ?
O8 C11 C12 107.3(9) . . ?
N3 C12 C11 113.4(11) . . ?
O4 C13 C14 108.9(10) . . ?
N3 C14 C13 112.5(10) . . ?
N3 C15 C16 115.1(11) . . ?
C15 C16 N4 113.1(12) . . ?
C18 C17 N4 112.3(11) . . ?
O1 C18 C17 111.1(10) . . ?
N4 C19 C20 111.2(10) . . ?
O7 C20 C19 110.2(10) . . ?
C6 N1 Gd1 112.7(7) . . ?
C6 N1 C9 109.1(8) . . ?
C7 N1 Gd1 111.6(6) . . ?
C7 N1 C6 109.0(9) . . ?
C7 N1 C9 109.1(9) . . ?
C9 N1 Gd1 105.1(7) . . ?
C2 N2 Gd1 108.6(6) . . ?
C3 N2 Gd1 108.0(7) . . ?
C3 N2 C2 109.2(10) . . ?
C3 N2 C5 110.3(10) . . ?
C5 N2 Gd1 109.6(6) . . ?
C5 N2 C2 111.0(10) . . ?
C12 N3 Gd3 106.0(7) . . ?
C14 N3 Gd3 107.6(7) . . ?
C14 N3 C12 111.2(11) . . ?
C14 N3 C15 110.9(11) . . ?
C15 N3 Gd3 109.7(7) . . ?
C15 N3 C12 111.2(10) . . ?
C16 N4 Gd3 113.2(8) . . ?
C16 N4 C17 107.3(10) . . ?
C17 N4 Gd3 111.8(7) . . ?
C19 N4 Gd3 105.2(7) . . ?
C19 N4 C16 111.0(10) . . ?
C19 N4 C17 108.2(10) . . ?
O9 N5 Gd2 57.3(7) . . ?
O9 N5 O10 115.3(11) . . ?
O10 N5 Gd2 58.0(6) . . ?
O11 N5 Gd2 179.3(13) . . ?
O11 N5 O9 123.3(15) . . ?
O11 N5 O10 121.3(16) . . ?
O12 N6 Gd2 55.2(7) . . ?
O12 N6 O13 114.1(11) . . ?
O13 N6 Gd2 59.1(6) . . ?
O14 N6 Gd2 175.2(9) . . ?
O14 N6 O12 123.5(12) . . ?
O14 N6 O13 122.3(11) . . ?
O15 N7 Gd1 61.3(7) . . ?
O15 N7 O16 118.7(12) . . ?
O16 N7 Gd1 57.7(6) . . ?
O17 N7 Gd1 175.3(12) . . ?
O17 N7 O15 122.2(12) . . ?
O17 N7 O16 119.0(12) . . ?
O18 N8 O19 115.1(12) . . ?
O20 N8 O18 123.1(13) . . ?
O20 N8 O19 121.6(13) . . ?
Gd1 O1 Gd3 103.6(2) . . ?
Gd2 O1 Gd1 93.1(2) . . ?
Gd2 O1 Gd3 93.3(2) . . ?
C18 O1 Gd1 129.5(7) . . ?
C18 O1 Gd2 113.8(6) . . ?
C18 O1 Gd3 115.8(6) . . ?
Gd1 O2 Gd2 92.6(2) . . ?
Gd3 O2 Gd1 107.6(3) . . ?
Gd3 O2 Gd2 93.9(2) . . ?
C8 O2 Gd1 114.4(6) . . ?
C8 O2 Gd2 112.0(6) . . ?
C8 O2 Gd3 128.5(6) . . ?
Gd2 O3 Gd1 102.0(2) . . ?
C1 O3 Gd1 119.0(6) . . ?
C1 O3 Gd2 137.2(6) . . ?
Gd2 O4 Gd3 103.0(3) . . ?
C13 O4 Gd2 134.1(7) . . ?
C13 O4 Gd3 122.4(6) . . ?
C4 O5 Gd1 124.1(7) . . ?
C10 O6 Gd1 122.7(6) . . ?
C20 O7 Gd3 124.0(7) . . ?
C11 O8 Gd3 125.9(7) . . ?
N5 O9 Gd2 97.7(8) . . ?
N5 O10 Gd2 96.3(8) . . ?
N6 O12 Gd2 100.7(8) . . ?
N6 O13 Gd2 95.3(7) . . ?
N7 O15 Gd1 94.0(7) . . ?
N7 O16 Gd1 96.7(7) . . ?
N8 O18 Gd3 99.7(8) . . ?
N8 O19 Gd3 95.7(8) . . ?
O21A C22A C21A 128.5(14) . . ?
O21B C22B C21B 128.2(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-293K
_database_code_depnum_ccdc_archive 'CCDC 1886463'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H43 Gd3 N8 O20, C2 H6 O'
_chemical_formula_sum            'C22 H49 Gd3 N8 O21'
_chemical_formula_weight         1230.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12Sm1
_chemical_oxdiff_usercomment     GD-120K
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.3822(6)
_cell_length_b                   14.9641(3)
_cell_length_c                   9.0770(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3855.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    293.00(14)
_cell_measurement_theta_max      29.1449
_cell_measurement_theta_min      2.5419
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9519
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      293.00(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   56.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000   30.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0031889000
_diffrn_orient_matrix_UB_12      -0.0219946000
_diffrn_orient_matrix_UB_13      0.0684857000
_diffrn_orient_matrix_UB_21      0.0013099000
_diffrn_orient_matrix_UB_22      0.0419944000
_diffrn_orient_matrix_UB_23      0.0360183000
_diffrn_orient_matrix_UB_31      -0.0247543000
_diffrn_orient_matrix_UB_32      -0.0006133000
_diffrn_orient_matrix_UB_33      0.0107294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.418
_reflns_number_gt                4367
_reflns_number_total             4935
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.037(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      0.966
_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)+(0.0026P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 C2AA-C1AA = C3AA-C0AA
 1.54 with sigma of 0.01
 C11-H8
 1.923651 with sigma of 0.02
 C10-H6
 1.899884 with sigma of 0.02
 C4-H5
 1.88822 with sigma of 0.02
 C2AA-C1AA \\sim C1AA-C0AA
 with sigma of 0.01
 C3AA-C0AA \\sim C2AA-C1AA
 with sigma of 0.01
 O3AA-C2AA \\sim O0AA-C3AA
 with sigma of 0.01
 O3AA-C1AA \\sim O0AA-C0AA
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O0AA \\sim C3AA \\sim C0AA \\sim O3AA \\sim C2AA \\sim C1AA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq, Uanis(O3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(O0AA)=Sof(H0AD)=Sof(C3AA)=
 Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O3AA)=Sof(H3AA)=Sof(C2AA)=
 Sof(H2AA)=Sof(H2AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C2AA(H2AA,
 H2AB), C3AA(H3AB,H3AC)
5.b Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC)
5.c Idealised tetrahedral OH refined as rotating group:
 O3AA(H3AA), O0AA(H0AD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.78359(2) 0.69620(4) 0.91859(7) 0.02471(14) Uani 1 1 d . . . . .
Gd2 Gd 0.86581(2) 0.54581(4) 0.76365(8) 0.02991(16) Uani 1 1 d . . . . .
Gd3 Gd 0.91757(2) 0.75388(4) 0.86647(8) 0.02606(14) Uani 1 1 d . . . . .
C1 C 0.7478(3) 0.5069(7) 0.7828(17) 0.041(4) Uani 1 1 d . . . . .
H1A H 0.739724 0.484618 0.880005 0.049 Uiso 1 1 calc R . . . .
H1B H 0.754060 0.456041 0.719454 0.049 Uiso 1 1 calc R . . . .
C2 C 0.7076(4) 0.5603(8) 0.7219(15) 0.046(4) Uani 1 1 d . . . . .
H2A H 0.713882 0.574346 0.619457 0.055 Uiso 1 1 calc R . . . .
H2B H 0.679036 0.524869 0.726010 0.055 Uiso 1 1 calc R . . . .
C3 C 0.6694(4) 0.6268(8) 0.9302(18) 0.058(4) Uani 1 1 d . . . . .
H3A H 0.681847 0.576811 0.985996 0.070 Uiso 1 1 calc R . . . .
H3B H 0.638620 0.609599 0.893278 0.070 Uiso 1 1 calc R . . . .
C4 C 0.6637(4) 0.7066(9) 1.0329(17) 0.056(4) Uani 1 1 d D . . . .
H4A H 0.639188 0.746086 0.996564 0.067 Uiso 1 1 calc R . . . .
H4B H 0.655016 0.686620 1.130811 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6819(4) 0.7172(8) 0.7100(14) 0.042(4) Uani 1 1 d . . . . .
H5A H 0.668961 0.764130 0.771589 0.050 Uiso 1 1 calc R . . . .
H5B H 0.656701 0.694046 0.648846 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7198(4) 0.7558(8) 0.6131(14) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.731479 0.709169 0.548439 0.044 Uiso 1 1 calc R . . . .
H6B H 0.706096 0.802072 0.551857 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7997(4) 0.8055(8) 0.5926(13) 0.032(3) Uani 1 1 d . . . . .
H7A H 0.817107 0.858818 0.619661 0.038 Uiso 1 1 calc R . . . .
H7B H 0.787378 0.814386 0.493977 0.038 Uiso 1 1 calc R . . . .
C8 C 0.8330(4) 0.7267(8) 0.5912(13) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.817570 0.675630 0.546583 0.040 Uiso 1 1 calc R . . . .
H8B H 0.860580 0.741155 0.532718 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7465(4) 0.8814(7) 0.7606(16) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.717065 0.874579 0.813917 0.046 Uiso 1 1 calc R . . . .
H9B H 0.741347 0.924366 0.682179 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7834(4) 0.9165(7) 0.8632(14) 0.040(3) Uani 1 1 d D . . . .
H10A H 0.810161 0.937664 0.806726 0.048 Uiso 1 1 calc R . . . .
H10B H 0.770755 0.966593 0.918428 0.048 Uiso 1 1 calc R . . . .
C11 C 1.0272(4) 0.8651(8) 0.8572(17) 0.053(4) Uani 1 1 d D . . . .
H11A H 1.045660 0.879611 0.943887 0.064 Uiso 1 1 calc R . . . .
H11B H 1.035967 0.905617 0.778389 0.064 Uiso 1 1 calc R . . . .
C12 C 1.0357(4) 0.7698(9) 0.8116(16) 0.052(5) Uani 1 1 d . . . . .
H12A H 1.027648 0.763035 0.708368 0.063 Uiso 1 1 calc R . . . .
H12B H 1.068867 0.756052 0.822813 0.063 Uiso 1 1 calc R . . . .
C13 C 0.9805(4) 0.5975(9) 0.7102(14) 0.044(4) Uani 1 1 d . . . . .
H13A H 0.990248 0.634189 0.627544 0.052 Uiso 1 1 calc R . . . .
H13B H 0.981870 0.535283 0.680278 0.052 Uiso 1 1 calc R . . . .
C14 C 1.0130(4) 0.6133(8) 0.8413(16) 0.052(4) Uani 1 1 d . . . . .
H14A H 1.006003 0.570059 0.917872 0.062 Uiso 1 1 calc R . . . .
H14B H 1.045452 0.604650 0.810952 0.062 Uiso 1 1 calc R . . . .
C15 C 1.0210(4) 0.7066(9) 1.0565(16) 0.051(4) Uani 1 1 d . . . . .
H15A H 1.028740 0.767596 1.083586 0.061 Uiso 1 1 calc R . . . .
H15B H 1.049102 0.670668 1.069311 0.061 Uiso 1 1 calc R . . . .
C16 C 0.9832(4) 0.6725(10) 1.1589(15) 0.051(4) Uani 1 1 d . . . . .
H16A H 0.978530 0.609158 1.141595 0.061 Uiso 1 1 calc R . . . .
H16B H 0.993547 0.679971 1.259948 0.061 Uiso 1 1 calc R . . . .
C17 C 0.9003(4) 0.6650(8) 1.2111(13) 0.037(3) Uani 1 1 d . . . . .
H17A H 0.912890 0.635619 1.297760 0.045 Uiso 1 1 calc R . . . .
H17B H 0.875051 0.704376 1.242381 0.045 Uiso 1 1 calc R . . . .
C18 C 0.8813(4) 0.5969(9) 1.1082(14) 0.042(4) Uani 1 1 d . . . . .
H18A H 0.905975 0.554978 1.082087 0.051 Uiso 1 1 calc R . . . .
H18B H 0.856168 0.563879 1.156065 0.051 Uiso 1 1 calc R . . . .
C19 C 0.9387(5) 0.8091(9) 1.2120(15) 0.049(4) Uani 1 1 d . . . . .
H19A H 0.965912 0.842448 1.178493 0.058 Uiso 1 1 calc R . . . .
H19B H 0.941504 0.801140 1.317713 0.058 Uiso 1 1 calc R . . . .
C20 C 0.8939(4) 0.8630(9) 1.1788(14) 0.051(4) Uani 1 1 d . . . . .
H20A H 0.868223 0.842278 1.240615 0.061 Uiso 1 1 calc R . . . .
H20B H 0.899254 0.925728 1.200010 0.061 Uiso 1 1 calc R . . . .
H5 H 0.7025(14) 0.8080(19) 1.054(16) 0.076 Uiso 1 1 d DR . . . .
H6 H 0.8261(19) 0.859(5) 0.996(11) 0.076 Uiso 1 1 d DR . . . .
H8 H 0.9685(17) 0.9251(18) 0.904(16) 0.076 Uiso 1 1 d DR . . . .
N1 N 0.7600(3) 0.7941(6) 0.6953(11) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.7005(3) 0.6442(6) 0.8051(12) 0.038(3) Uani 1 1 d . . . . .
N3 N 1.0072(3) 0.7047(6) 0.9009(14) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.9384(3) 0.7190(7) 1.1389(11) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.8942(4) 0.3834(8) 0.9079(19) 0.069(4) Uani 1 1 d . . . . .
N6 N 0.8637(4) 0.4524(8) 0.4794(13) 0.043(3) Uani 1 1 d . . . . .
N7 N 0.7713(4) 0.6373(8) 1.2250(14) 0.044(3) Uani 1 1 d . . . . .
N8 N 0.9243(4) 0.8789(8) 0.6101(13) 0.043(3) Uani 1 1 d . . . . .
O1 O 0.8634(2) 0.6391(4) 0.9765(8) 0.0230(19) Uani 1 1 d . . . . .
O2 O 0.8472(2) 0.7048(4) 0.7386(9) 0.0249(19) Uani 1 1 d . . . . .
O3 O 0.7880(2) 0.5616(5) 0.7915(9) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.9346(3) 0.6198(5) 0.7526(11) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.7085(3) 0.7533(6) 1.0374(11) 0.042(2) Uani 1 1 d D . . . .
O6 O 0.7985(3) 0.8475(5) 0.9640(9) 0.034(2) Uani 1 1 d D . . . .
O7 O 0.8817(2) 0.8524(5) 1.0285(9) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.9776(2) 0.8722(5) 0.8886(12) 0.044(3) Uani 1 1 d D . . . .
O9 O 0.9220(3) 0.4262(6) 0.8301(13) 0.077(4) Uani 1 1 d . . . . .
O10 O 0.8541(3) 0.4166(6) 0.9280(12) 0.062(3) Uani 1 1 d . . . . .
O11 O 0.9044(4) 0.3148(8) 0.9760(16) 0.125(6) Uani 1 1 d . . . . .
O12 O 0.8855(3) 0.5246(6) 0.5025(10) 0.056(3) Uani 1 1 d . . . . .
O13 O 0.8391(3) 0.4250(6) 0.5884(11) 0.059(3) Uani 1 1 d . . . . .
O14 O 0.8659(3) 0.4126(7) 0.3630(12) 0.059(3) Uani 1 1 d . . . . .
O15 O 0.7913(3) 0.7110(5) 1.1996(10) 0.041(2) Uani 1 1 d . . . . .
O16 O 0.7607(3) 0.5889(6) 1.1099(10) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.7634(4) 0.6125(7) 1.3481(12) 0.101(5) Uani 1 1 d . . . . .
O18 O 0.8956(3) 0.8897(6) 0.7137(10) 0.042(3) Uani 1 1 d . . . . .
O19 O 0.9461(3) 0.8054(6) 0.6075(10) 0.050(3) Uani 1 1 d . . . . .
O20 O 0.9320(3) 0.9378(7) 0.5199(11) 0.066(3) Uani 1 1 d . . . . .
C1AA C 0.8973(10) 1.087(3) 0.870(5) 0.095(8) Uani 0.50(2) 1 d D U P A 4
H1AA H 0.900293 1.087813 0.764850 0.143 Uiso 0.50(2) 1 calc GR . P A 4
H1AB H 0.872855 1.127563 0.899658 0.143 Uiso 0.50(2) 1 calc GR . P A 4
H1AC H 0.889451 1.027653 0.902118 0.143 Uiso 0.50(2) 1 calc GR . P A 4
C0AA C 0.9016(12) 1.086(3) 0.966(4) 0.094(7) Uani 0.50(2) 1 d D U P A 3
H0AA H 0.871359 1.105594 0.931255 0.141 Uiso 0.50(2) 1 calc GR . P A 3
H0AB H 0.910130 1.120250 1.051867 0.141 Uiso 0.50(2) 1 calc GR . P A 3
H0AC H 0.900313 1.024030 0.990844 0.141 Uiso 0.50(2) 1 calc GR . P A 3
O3AA O 0.9651(9) 1.0349(17) 0.989(4) 0.090(7) Uani 0.50(2) 1 d D U P A 4
H3AA H 0.992636 1.044369 1.011316 0.135 Uiso 0.50(2) 1 calc GR . P A 4
C2AA C 0.9440(10) 1.1155(18) 0.940(5) 0.086(6) Uani 0.50(2) 1 d D U P A 4
H2AA H 0.963919 1.145500 0.868784 0.103 Uiso 0.50(2) 1 calc R . P A 4
H2AB H 0.938603 1.155544 1.022660 0.103 Uiso 0.50(2) 1 calc R . P A 4
O0AA O 0.9780(8) 1.0504(16) 0.894(4) 0.082(7) Uani 0.50(2) 1 d D U P A 3
H0AD H 0.988508 1.072554 0.970075 0.122 Uiso 0.50(2) 1 calc GR . P A 3
C3AA C 0.9386(12) 1.101(2) 0.845(4) 0.089(6) Uani 0.50(2) 1 d D U P A 3
H3AB H 0.927365 1.079391 0.750606 0.106 Uiso 0.50(2) 1 calc R . P A 3
H3AC H 0.946617 1.163828 0.835923 0.106 Uiso 0.50(2) 1 calc R . P A 3


_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 Gd2 3.5338(8) . ?
Gd1 Gd3 3.9277(7) . ?
Gd1 N1 2.589(9) . ?
Gd1 N2 2.688(9) . ?
Gd1 N7 2.938(12) . ?
Gd1 O1 2.476(7) . ?
Gd1 O2 2.438(7) . ?
Gd1 O3 2.325(7) . ?
Gd1 O5 2.536(8) . ?
Gd1 O6 2.339(7) . ?
Gd1 O15 2.570(9) . ?
Gd1 O16 2.453(9) . ?
Gd2 Gd3 3.5670(8) . ?
Gd2 N5 2.875(13) . ?
Gd2 N6 2.935(12) . ?
Gd2 O1 2.385(7) . ?
Gd2 O2 2.447(6) . ?
Gd2 O3 2.235(7) . ?
Gd2 O4 2.247(7) . ?
Gd2 O9 2.471(9) . ?
Gd2 O10 2.465(9) . ?
Gd2 O12 2.456(9) . ?
Gd2 O13 2.524(9) . ?
Gd3 N3 2.668(8) . ?
Gd3 N4 2.595(10) . ?
Gd3 O1 2.512(7) . ?
Gd3 O2 2.425(7) . ?
Gd3 O4 2.309(7) . ?
Gd3 O7 2.318(7) . ?
Gd3 O8 2.465(7) . ?
Gd3 O18 2.539(9) . ?
Gd3 O19 2.603(9) . ?
C1 C2 1.498(15) . ?
C1 O3 1.408(11) . ?
C2 N2 1.479(14) . ?
C3 C4 1.524(17) . ?
C3 N2 1.462(15) . ?
C4 O5 1.452(14) . ?
C5 C6 1.504(16) . ?
C5 N2 1.489(14) . ?
C6 N1 1.478(13) . ?
C7 C8 1.512(14) . ?
C7 N1 1.473(13) . ?
C8 O2 1.435(13) . ?
C9 C10 1.497(15) . ?
C9 N1 1.484(14) . ?
C10 O6 1.446(13) . ?
C11 C12 1.503(16) . ?
C11 O8 1.442(12) . ?
C12 N3 1.502(14) . ?
C13 C14 1.525(16) . ?
C13 O4 1.399(12) . ?
C14 N3 1.480(14) . ?
C15 C16 1.509(17) . ?
C15 N3 1.465(16) . ?
C16 N4 1.461(14) . ?
C17 C18 1.484(16) . ?
C17 N4 1.500(14) . ?
C18 O1 1.445(13) . ?
C19 C20 1.536(16) . ?
C19 N4 1.502(15) . ?
C20 O7 1.416(13) . ?
N5 O9 1.236(14) . ?
N5 O10 1.255(12) . ?
N5 O11 1.233(15) . ?
N6 O12 1.263(12) . ?
N6 O13 1.278(14) . ?
N6 O14 1.215(13) . ?
N7 O15 1.262(12) . ?
N7 O16 1.306(13) . ?
N7 O17 1.199(13) . ?
N8 O18 1.254(13) . ?
N8 O19 1.264(13) . ?
N8 O20 1.223(13) . ?
C1AA C2AA 1.532(10) . ?
C0AA C3AA 1.536(10) . ?
O3AA C2AA 1.42(2) . ?
O0AA C3AA 1.42(2) . ?

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
Gd2 Gd1 Gd3 56.821(15) . . ?
N1 Gd1 Gd2 102.7(2) . . ?
N1 Gd1 Gd3 91.8(2) . . ?
N1 Gd1 N2 68.7(3) . . ?
N1 Gd1 N7 151.6(3) . . ?
N2 Gd1 Gd2 104.0(2) . . ?
N2 Gd1 Gd3 150.1(2) . . ?
N2 Gd1 N7 99.9(3) . . ?
N7 Gd1 Gd2 105.3(2) . . ?
N7 Gd1 Gd3 107.1(2) . . ?
O1 Gd1 Gd2 42.36(17) . . ?
O1 Gd1 Gd3 38.38(16) . . ?
O1 Gd1 N1 126.7(3) . . ?
O1 Gd1 N2 141.6(3) . . ?
O1 Gd1 N7 78.7(3) . . ?
O1 Gd1 O5 142.6(3) . . ?
O1 Gd1 O15 75.0(2) . . ?
O2 Gd1 Gd2 43.78(15) . . ?
O2 Gd1 Gd3 36.01(17) . . ?
O2 Gd1 N1 68.7(3) . . ?
O2 Gd1 N2 114.1(3) . . ?
O2 Gd1 N7 137.6(3) . . ?
O2 Gd1 O1 58.9(2) . . ?
O2 Gd1 O5 152.8(3) . . ?
O2 Gd1 O15 126.7(2) . . ?
O2 Gd1 O16 134.8(3) . . ?
O3 Gd1 Gd2 38.29(16) . . ?
O3 Gd1 Gd3 94.50(17) . . ?
O3 Gd1 N1 96.7(3) . . ?
O3 Gd1 N2 66.8(3) . . ?
O3 Gd1 N7 102.5(3) . . ?
O3 Gd1 O1 76.0(2) . . ?
O3 Gd1 O2 70.9(2) . . ?
O3 Gd1 O5 123.2(3) . . ?
O3 Gd1 O6 156.4(3) . . ?
O3 Gd1 O15 124.2(3) . . ?
O3 Gd1 O16 78.4(3) . . ?
O5 Gd1 Gd2 159.80(19) . . ?
O5 Gd1 Gd3 142.23(19) . . ?
O5 Gd1 N1 85.7(3) . . ?
O5 Gd1 N2 61.5(3) . . ?
O5 Gd1 N7 66.4(3) . . ?
O5 Gd1 O15 67.7(3) . . ?
O6 Gd1 Gd2 124.5(2) . . ?
O6 Gd1 Gd3 68.51(19) . . ?
O6 Gd1 N1 68.7(3) . . ?
O6 Gd1 N2 120.4(3) . . ?
O6 Gd1 N7 98.3(3) . . ?
O6 Gd1 O1 97.5(2) . . ?
O6 Gd1 O2 86.2(3) . . ?
O6 Gd1 O5 75.6(3) . . ?
O6 Gd1 O15 74.1(3) . . ?
O6 Gd1 O16 123.8(3) . . ?
O15 Gd1 Gd2 113.17(18) . . ?
O15 Gd1 Gd3 91.02(18) . . ?
O15 Gd1 N1 138.6(3) . . ?
O15 Gd1 N2 118.7(3) . . ?
O15 Gd1 N7 25.4(3) . . ?
O16 Gd1 Gd2 92.3(2) . . ?
O16 Gd1 Gd3 119.0(2) . . ?
O16 Gd1 N1 148.9(3) . . ?
O16 Gd1 N2 81.4(3) . . ?
O16 Gd1 N7 26.1(3) . . ?
O16 Gd1 O1 82.3(3) . . ?
O16 Gd1 O5 72.4(3) . . ?
O16 Gd1 O15 51.4(3) . . ?
Gd1 Gd2 Gd3 67.163(16) . . ?
N5 Gd2 Gd1 122.8(3) . . ?
N5 Gd2 Gd3 120.2(3) . . ?
N5 Gd2 N6 90.2(4) . . ?
N6 Gd2 Gd1 129.7(2) . . ?
N6 Gd2 Gd3 130.9(2) . . ?
O1 Gd2 Gd1 44.40(16) . . ?
O1 Gd2 Gd3 44.67(16) . . ?
O1 Gd2 N5 97.7(4) . . ?
O1 Gd2 N6 172.0(3) . . ?
O1 Gd2 O2 60.0(2) . . ?
O1 Gd2 O9 104.2(3) . . ?
O1 Gd2 O10 88.0(3) . . ?
O1 Gd2 O12 149.8(3) . . ?
O1 Gd2 O13 157.1(3) . . ?
O2 Gd2 Gd1 43.56(17) . . ?
O2 Gd2 Gd3 42.69(16) . . ?
O2 Gd2 N5 157.6(4) . . ?
O2 Gd2 N6 112.1(3) . . ?
O2 Gd2 O9 150.0(3) . . ?
O2 Gd2 O10 142.2(3) . . ?
O2 Gd2 O12 94.9(3) . . ?
O2 Gd2 O13 124.9(3) . . ?
O3 Gd2 Gd1 40.13(19) . . ?
O3 Gd2 Gd3 106.56(19) . . ?
O3 Gd2 N5 108.4(3) . . ?
O3 Gd2 N6 97.4(3) . . ?
O3 Gd2 O1 79.5(3) . . ?
O3 Gd2 O2 72.2(2) . . ?
O3 Gd2 O4 144.3(3) . . ?
O3 Gd2 O9 133.3(3) . . ?
O3 Gd2 O10 83.2(3) . . ?
O3 Gd2 O12 110.3(3) . . ?
O3 Gd2 O13 81.4(3) . . ?
O4 Gd2 Gd1 106.14(19) . . ?
O4 Gd2 Gd3 39.08(19) . . ?
O4 Gd2 N5 101.1(3) . . ?
O4 Gd2 N6 102.3(3) . . ?
O4 Gd2 O1 76.9(3) . . ?
O4 Gd2 O2 72.8(2) . . ?
O4 Gd2 O9 78.9(3) . . ?
O4 Gd2 O10 122.0(3) . . ?
O4 Gd2 O12 79.8(3) . . ?
O4 Gd2 O13 125.9(3) . . ?
O9 Gd2 Gd1 142.2(3) . . ?
O9 Gd2 Gd3 107.6(2) . . ?
O9 Gd2 N5 25.3(3) . . ?
O9 Gd2 N6 83.3(4) . . ?
O9 Gd2 O13 80.1(3) . . ?
O10 Gd2 Gd1 99.8(2) . . ?
O10 Gd2 Gd3 125.6(3) . . ?
O10 Gd2 N5 25.7(3) . . ?
O10 Gd2 N6 99.0(4) . . ?
O10 Gd2 O9 51.0(3) . . ?
O10 Gd2 O13 77.2(3) . . ?
O12 Gd2 Gd1 128.1(2) . . ?
O12 Gd2 Gd3 105.8(2) . . ?
O12 Gd2 N5 105.5(4) . . ?
O12 Gd2 N6 25.1(3) . . ?
O12 Gd2 O9 89.7(4) . . ?
O12 Gd2 O10 120.9(3) . . ?
O12 Gd2 O13 50.8(3) . . ?
O13 Gd2 Gd1 120.6(2) . . ?
O13 Gd2 Gd3 156.0(2) . . ?
O13 Gd2 N5 76.5(4) . . ?
O13 Gd2 N6 25.7(3) . . ?
Gd2 Gd3 Gd1 56.016(15) . . ?
N3 Gd3 Gd1 148.1(2) . . ?
N3 Gd3 Gd2 100.5(2) . . ?
N4 Gd3 Gd1 93.5(2) . . ?
N4 Gd3 Gd2 99.6(2) . . ?
N4 Gd3 N3 67.4(3) . . ?
N4 Gd3 O19 148.1(3) . . ?
O1 Gd3 Gd1 37.74(15) . . ?
O1 Gd3 Gd2 41.87(17) . . ?
O1 Gd3 N3 110.4(3) . . ?
O1 Gd3 N4 67.8(3) . . ?
O1 Gd3 O18 127.9(2) . . ?
O1 Gd3 O19 138.8(3) . . ?
O2 Gd3 Gd1 36.23(18) . . ?
O2 Gd3 Gd2 43.19(15) . . ?
O2 Gd3 N3 139.3(3) . . ?
O2 Gd3 N4 125.6(3) . . ?
O2 Gd3 O1 58.6(2) . . ?
O2 Gd3 O8 145.7(3) . . ?
O2 Gd3 O18 77.2(2) . . ?
O2 Gd3 O19 85.1(3) . . ?
O4 Gd3 Gd1 93.77(18) . . ?
O4 Gd3 Gd2 37.85(18) . . ?
O4 Gd3 N3 67.2(3) . . ?
O4 Gd3 N4 101.8(3) . . ?
O4 Gd3 O1 73.3(3) . . ?
O4 Gd3 O2 72.2(2) . . ?
O4 Gd3 O7 158.3(3) . . ?
O4 Gd3 O8 121.1(3) . . ?
O4 Gd3 O18 120.2(3) . . ?
O4 Gd3 O19 77.7(3) . . ?
O7 Gd3 Gd1 68.78(18) . . ?
O7 Gd3 Gd2 122.70(19) . . ?
O7 Gd3 N3 121.3(3) . . ?
O7 Gd3 N4 67.9(3) . . ?
O7 Gd3 O1 85.0(3) . . ?
O7 Gd3 O2 97.7(2) . . ?
O7 Gd3 O8 78.2(3) . . ?
O7 Gd3 O18 74.3(3) . . ?
O7 Gd3 O19 121.4(3) . . ?
O8 Gd3 Gd1 144.77(17) . . ?
O8 Gd3 Gd2 158.89(19) . . ?
O8 Gd3 N3 61.9(3) . . ?
O8 Gd3 N4 84.8(3) . . ?
O8 Gd3 O1 151.8(3) . . ?
O8 Gd3 O18 68.9(3) . . ?
O8 Gd3 O19 69.3(3) . . ?
O18 Gd3 Gd1 90.21(18) . . ?
O18 Gd3 Gd2 117.05(19) . . ?
O18 Gd3 N3 121.3(3) . . ?
O18 Gd3 N4 137.5(3) . . ?
O18 Gd3 O19 49.2(3) . . ?
O19 Gd3 Gd1 118.4(2) . . ?
O19 Gd3 Gd2 98.6(2) . . ?
O19 Gd3 N3 83.7(3) . . ?
O3 C1 C2 109.1(10) . . ?
N2 C2 C1 111.6(10) . . ?
N2 C3 C4 113.5(11) . . ?
O5 C4 C3 107.6(10) . . ?
N2 C5 C6 111.5(10) . . ?
N1 C6 C5 113.9(10) . . ?
N1 C7 C8 113.2(10) . . ?
O2 C8 C7 110.3(10) . . ?
N1 C9 C10 112.1(9) . . ?
O6 C10 C9 110.5(9) . . ?
O8 C11 C12 106.3(9) . . ?
N3 C12 C11 112.4(11) . . ?
O4 C13 C14 108.1(10) . . ?
N3 C14 C13 111.2(10) . . ?
N3 C15 C16 113.4(10) . . ?
N4 C16 C15 112.4(12) . . ?
C18 C17 N4 110.9(10) . . ?
O1 C18 C17 110.4(11) . . ?
N4 C19 C20 112.3(10) . . ?
O7 C20 C19 109.4(10) . . ?
C6 N1 Gd1 112.0(7) . . ?
C6 N1 C9 110.1(8) . . ?
C7 N1 Gd1 111.3(6) . . ?
C7 N1 C6 108.4(9) . . ?
C7 N1 C9 110.4(9) . . ?
C9 N1 Gd1 104.6(7) . . ?
C2 N2 Gd1 108.7(6) . . ?
C2 N2 C5 112.0(10) . . ?
C3 N2 Gd1 106.5(8) . . ?
C3 N2 C2 109.1(10) . . ?
C3 N2 C5 111.6(9) . . ?
C5 N2 Gd1 108.7(7) . . ?
C12 N3 Gd3 105.7(7) . . ?
C14 N3 Gd3 108.5(6) . . ?
C14 N3 C12 110.1(11) . . ?
C15 N3 Gd3 111.2(8) . . ?
C15 N3 C12 111.4(10) . . ?
C15 N3 C14 110.0(10) . . ?
C16 N4 Gd3 114.3(8) . . ?
C16 N4 C17 108.4(10) . . ?
C16 N4 C19 111.6(10) . . ?
C17 N4 Gd3 111.1(7) . . ?
C17 N4 C19 107.1(10) . . ?
C19 N4 Gd3 104.0(7) . . ?
O9 N5 Gd2 58.7(7) . . ?
O9 N5 O10 117.1(12) . . ?
O10 N5 Gd2 58.5(7) . . ?
O11 N5 Gd2 176.1(12) . . ?
O11 N5 O9 124.7(13) . . ?
O11 N5 O10 117.9(14) . . ?
O12 N6 Gd2 55.7(6) . . ?
O12 N6 O13 114.4(11) . . ?
O13 N6 Gd2 58.9(6) . . ?
O14 N6 Gd2 175.6(9) . . ?
O14 N6 O12 122.5(12) . . ?
O14 N6 O13 123.0(12) . . ?
O15 N7 Gd1 60.8(7) . . ?
O15 N7 O16 116.3(12) . . ?
O16 N7 Gd1 55.7(6) . . ?
O17 N7 Gd1 175.9(11) . . ?
O17 N7 O15 121.7(12) . . ?
O17 N7 O16 122.0(12) . . ?
O18 N8 O19 116.5(12) . . ?
O20 N8 O18 121.7(13) . . ?
O20 N8 O19 121.8(13) . . ?
Gd1 O1 Gd3 103.9(2) . . ?
Gd2 O1 Gd1 93.2(2) . . ?
Gd2 O1 Gd3 93.5(2) . . ?
C18 O1 Gd1 130.4(7) . . ?
C18 O1 Gd2 113.8(7) . . ?
C18 O1 Gd3 114.4(6) . . ?
Gd1 O2 Gd2 92.7(2) . . ?
Gd3 O2 Gd1 107.8(3) . . ?
Gd3 O2 Gd2 94.1(2) . . ?
C8 O2 Gd1 115.4(6) . . ?
C8 O2 Gd2 111.7(6) . . ?
C8 O2 Gd3 127.4(6) . . ?
Gd2 O3 Gd1 101.6(3) . . ?
C1 O3 Gd1 119.2(6) . . ?
C1 O3 Gd2 137.2(7) . . ?
Gd2 O4 Gd3 103.1(3) . . ?
C13 O4 Gd2 134.8(7) . . ?
C13 O4 Gd3 121.7(7) . . ?
C4 O5 Gd1 124.2(8) . . ?
C10 O6 Gd1 121.8(7) . . ?
C20 O7 Gd3 125.1(7) . . ?
C11 O8 Gd3 127.3(6) . . ?
N5 O9 Gd2 96.0(8) . . ?
N5 O10 Gd2 95.7(8) . . ?
N6 O12 Gd2 99.1(7) . . ?
N6 O13 Gd2 95.4(7) . . ?
N7 O15 Gd1 93.8(7) . . ?
N7 O16 Gd1 98.2(7) . . ?
N8 O18 Gd3 98.4(8) . . ?
N8 O19 Gd3 95.0(8) . . ?
O3AA C2AA C1AA 104.9(19) . . ?
O0AA C3AA C0AA 103.7(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-200K
_database_code_depnum_ccdc_archive 'CCDC 1886462'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H43 Gd3 N8 O20, C2 H6 O'
_chemical_formula_sum            'C22 H49 Gd3 N8 O21'
_chemical_formula_weight         1233.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12Sm1
_chemical_oxdiff_usercomment     GD-120K
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.2783(6)
_cell_length_b                   14.9386(3)
_cell_length_c                   9.0311(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3815.08(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      29.1428
_cell_measurement_theta_min      2.3626
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9382
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00   -2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -37.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   -8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000 -180.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0033318000
_diffrn_orient_matrix_UB_12      0.0225756000
_diffrn_orient_matrix_UB_13      -0.0683402000
_diffrn_orient_matrix_UB_21      0.0012923000
_diffrn_orient_matrix_UB_22      -0.0417418000
_diffrn_orient_matrix_UB_23      -0.0371367000
_diffrn_orient_matrix_UB_31      -0.0248293000
_diffrn_orient_matrix_UB_32      0.0008469000
_diffrn_orient_matrix_UB_33      -0.0110675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.361
_reflns_Friedel_fraction_full    0.412
_reflns_Friedel_fraction_max     0.412
_reflns_number_gt                4481
_reflns_number_total             4864
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_extinction_coef       0.000121(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 C22A-C21A = C22B-C21B
 1.54 with sigma of 0.01
 O21A-C22A = O21B-C22B
 1.36 with sigma of 0.01
 O21B-C21B
 2.6 with sigma of 0.01
 O21B-C22B = O21A-C22A
 1.36 with sigma of 0.01
 O21A-C21A
 2.6 with sigma of 0.01
 H8-H21h
 2.23 with sigma of 0.01
 H21b_$1-H4a_$2
 2.4 with sigma of 0.01
 C11-H8
 1.923651 with sigma of 0.02
 C10-H6
 1.899884 with sigma of 0.02
 C4-H5
 1.88822 with sigma of 0.02
 C22A-C21A \\sim C21A-C21B
 with sigma of 0.01
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.01
 O21A-C22A \\sim O21B-C22B
 with sigma of 0.01
 O21A-C21A \\sim O21B-C21B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O21B \\sim C22B \\sim C21B \\sim O21A \\sim C22A \\sim C21A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim O2 \\sim C7: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O21B) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C21B)=Sof(H21e)=Sof(H21f)=Sof(H21g)=Sof(O21B)=Sof(H21h)=Sof(C22B)=
 Sof(H22c)=Sof(H22d)=1-FVAR(1)
 Sof(C21A)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(O21A)=Sof(H21d)=Sof(C22A)=
 Sof(H22a)=Sof(H22b)=FVAR(1)
5.a Riding coordinates:
 O21A(H21d), O21B(H21h)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b),
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b),
  C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C22A(H22a,
 H22b), C22B(H22c,H22d)
5.c Idealised Me refined as rotating group:
 C21A(H21a,H21b,H21c), C21B(H21e,H21f,H21g)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 -0.78352(2) -0.69590(3) -0.91823(7) 0.01837(13) Uani 1 1 d . . . . .
Gd2 Gd -0.86621(2) -0.54578(4) -0.76335(7) 0.02146(14) Uani 1 1 d . . . . .
Gd3 Gd -0.91787(2) -0.75403(4) -0.86615(7) 0.01945(13) Uani 1 1 d . . . . .
C1 C -0.7479(3) -0.5055(7) -0.7856(14) 0.026(3) Uani 1 1 d . . . . .
H1A H -0.7542 -0.4536 -0.7242 0.031 Uiso 1 1 calc R . . . .
H1B H -0.7399 -0.4851 -0.8844 0.031 Uiso 1 1 calc R . . . .
C2 C -0.7079(3) -0.5596(7) -0.7213(14) 0.030(3) Uani 1 1 d . . . . .
H2A H -0.6790 -0.5245 -0.7241 0.036 Uiso 1 1 calc R . . . .
H2B H -0.7147 -0.5735 -0.6186 0.036 Uiso 1 1 calc R . . . .
C3 C -0.6692(4) -0.6253(8) -0.9317(16) 0.036(3) Uani 1 1 d . . . . .
H3A H -0.6384 -0.6073 -0.8949 0.043 Uiso 1 1 calc R . . . .
H3B H -0.6819 -0.5761 -0.9894 0.043 Uiso 1 1 calc R . . . .
C4 C -0.6635(4) -0.7072(9) -1.0310(16) 0.035(3) Uani 1 1 d D . . . .
H4A H -0.6541 -0.6890 -1.1297 0.043 Uiso 1 1 calc DR . . . .
H4B H -0.6395 -0.7467 -0.9912 0.043 Uiso 1 1 calc R . . . .
C5 C -0.6818(4) -0.7160(8) -0.7111(14) 0.029(3) Uani 1 1 d . . . . .
H5A H -0.6562 -0.6925 -0.6509 0.035 Uiso 1 1 calc R . . . .
H5B H -0.6690 -0.7629 -0.7736 0.035 Uiso 1 1 calc R . . . .
C6 C -0.7194(4) -0.7548(8) -0.6118(13) 0.027(3) Uani 1 1 d . . . . .
H6A H -0.7053 -0.8010 -0.5504 0.033 Uiso 1 1 calc R . . . .
H6B H -0.7311 -0.7081 -0.5467 0.033 Uiso 1 1 calc R . . . .
C7 C -0.7999(3) -0.8070(7) -0.5913(12) 0.020(2) Uani 1 1 d . U . . .
H7A H -0.7879 -0.8169 -0.4921 0.024 Uiso 1 1 calc R . . . .
H7B H -0.8179 -0.8595 -0.6203 0.024 Uiso 1 1 calc R . . . .
C8 C -0.8323(4) -0.7251(7) -0.5914(12) 0.022(2) Uani 1 1 d . U . . .
H8A H -0.8598 -0.7366 -0.5301 0.026 Uiso 1 1 calc R . . . .
H8B H -0.8156 -0.6741 -0.5503 0.026 Uiso 1 1 calc R . . . .
C9 C -0.7459(3) -0.8814(7) -0.7581(15) 0.028(3) Uani 1 1 d . . . . .
H9A H -0.7415 -0.9245 -0.6790 0.033 Uiso 1 1 calc R . . . .
H9B H -0.7160 -0.8747 -0.8095 0.033 Uiso 1 1 calc R . . . .
C10 C -0.7830(4) -0.9158(7) -0.8655(14) 0.034(3) Uani 1 1 d D . . . .
H10A H -0.7700 -0.9650 -0.9225 0.041 Uiso 1 1 calc R . . . .
H10B H -0.8100 -0.9381 -0.8104 0.041 Uiso 1 1 calc R . . . .
C11 C -1.0276(3) -0.8646(8) -0.8555(17) 0.045(4) Uani 1 1 d D . . . .
H11A H -1.0370 -0.9050 -0.7767 0.054 Uiso 1 1 calc R . . . .
H11B H -1.0457 -0.8790 -0.9434 0.054 Uiso 1 1 calc R . . . .
C12 C -1.0364(3) -0.7695(8) -0.8104(15) 0.033(3) Uani 1 1 d . . . . .
H12A H -1.0698 -0.7561 -0.8218 0.040 Uiso 1 1 calc R . . . .
H12B H -1.0284 -0.7623 -0.7066 0.040 Uiso 1 1 calc R . . . .
C13 C -0.9820(3) -0.5983(8) -0.7092(13) 0.030(3) Uani 1 1 d . . . . .
H13A H -0.9836 -0.5364 -0.6774 0.036 Uiso 1 1 calc R . . . .
H13B H -0.9917 -0.6361 -0.6273 0.036 Uiso 1 1 calc R . . . .
C14 C -1.0138(3) -0.6126(8) -0.8377(15) 0.033(3) Uani 1 1 d . . . . .
H14A H -1.0064 -0.5693 -0.9143 0.040 Uiso 1 1 calc R . . . .
H14B H -1.0463 -0.6032 -0.8072 0.040 Uiso 1 1 calc R . . . .
C15 C -1.0226(4) -0.7090(9) -1.0570(15) 0.038(4) Uani 1 1 d . . . . .
H15A H -1.0512 -0.6741 -1.0703 0.046 Uiso 1 1 calc R . . . .
H15B H -1.0296 -0.7704 -1.0839 0.046 Uiso 1 1 calc R . . . .
C16 C -0.9845(4) -0.6731(9) -1.1599(13) 0.034(3) Uani 1 1 d . . . . .
H16A H -0.9949 -0.6801 -1.2616 0.041 Uiso 1 1 calc R . . . .
H16B H -0.9802 -0.6097 -1.1412 0.041 Uiso 1 1 calc R . . . .
C17 C -0.9011(3) -0.6649(8) -1.2134(14) 0.031(3) Uani 1 1 d . . . . .
H17A H -0.8758 -0.7040 -1.2462 0.037 Uiso 1 1 calc R . . . .
H17B H -0.9141 -0.6350 -1.2997 0.037 Uiso 1 1 calc R . . . .
C18 C -0.8820(4) -0.5973(8) -1.1090(12) 0.030(3) Uani 1 1 d . . . . .
H18A H -0.8568 -0.5641 -1.1569 0.036 Uiso 1 1 calc R . . . .
H18B H -0.9068 -0.5553 -1.0828 0.036 Uiso 1 1 calc R . . . .
C19 C -0.9402(4) -0.8095(8) -1.2107(14) 0.032(3) Uani 1 1 d . . . . .
H19A H -0.9437 -0.8029 -1.3170 0.038 Uiso 1 1 calc R . . . .
H19B H -0.9674 -0.8423 -1.1741 0.038 Uiso 1 1 calc R . . . .
C20 C -0.8951(4) -0.8631(8) -1.1777(13) 0.036(3) Uani 1 1 d . . . . .
H20A H -0.9005 -0.9259 -1.1989 0.043 Uiso 1 1 calc R . . . .
H20B H -0.8697 -0.8423 -1.2413 0.043 Uiso 1 1 calc R . . . .
H5 H -0.7040(16) -0.803(4) -1.078(13) 0.054 Uiso 1 1 d DR . . . .
H6 H -0.822(3) -0.863(4) -1.013(9) 0.054 Uiso 1 1 d DR . . . .
H8 H -0.9721(14) -0.913(2) -0.950(5) 0.054 Uiso 1 1 d DR . . . .
N1 N -0.7602(3) -0.7941(6) -0.6943(11) 0.025(2) Uani 1 1 d . . . . .
N2 N -0.7009(3) -0.6437(6) -0.8052(11) 0.025(2) Uani 1 1 d . . . . .
N3 N -1.0085(3) -0.7058(6) -0.8993(12) 0.028(2) Uani 1 1 d . . . . .
N4 N -0.9389(3) -0.7194(7) -1.1406(11) 0.027(3) Uani 1 1 d . . . . .
N5 N -0.8946(4) -0.3843(7) -0.9130(15) 0.044(3) Uani 1 1 d . . . . .
N6 N -0.8630(3) -0.4501(7) -0.4799(13) 0.028(3) Uani 1 1 d . . . . .
N7 N -0.7718(3) -0.6348(7) -1.2233(12) 0.031(3) Uani 1 1 d . . . . .
N8 N -0.9242(3) -0.8790(7) -0.6113(13) 0.032(3) Uani 1 1 d . . . . .
O1 O -0.8640(2) -0.6390(5) -0.9765(8) 0.0211(18) Uani 1 1 d . . . . .
O2 O -0.8470(2) -0.7054(4) -0.7395(8) 0.0209(16) Uani 1 1 d . U . . .
O3 O -0.7883(2) -0.5620(4) -0.7906(9) 0.0211(18) Uani 1 1 d . . . . .
O4 O -0.9352(2) -0.6199(5) -0.7519(10) 0.0263(19) Uani 1 1 d . . . . .
O5 O -0.7081(2) -0.7522(5) -1.0364(10) 0.030(2) Uani 1 1 d D . . . .
O6 O -0.7980(2) -0.8464(5) -0.9636(10) 0.028(2) Uani 1 1 d D . . . .
O7 O -0.8817(2) -0.8532(5) -1.0291(8) 0.026(2) Uani 1 1 d . . . . .
O8 O -0.9781(2) -0.8737(5) -0.8848(9) 0.034(2) Uani 1 1 d D . . . .
O9 O -0.9226(3) -0.4263(6) -0.8290(11) 0.054(3) Uani 1 1 d . . . . .
O10 O -0.8538(3) -0.4169(6) -0.9304(11) 0.041(2) Uani 1 1 d . . . . .
O11 O -0.9060(3) -0.3136(6) -0.9766(14) 0.081(4) Uani 1 1 d . . . . .
O12 O -0.8848(3) -0.5241(6) -0.5008(10) 0.043(2) Uani 1 1 d . . . . .
O13 O -0.8392(3) -0.4223(6) -0.5910(10) 0.037(2) Uani 1 1 d . . . . .
O14 O -0.8659(2) -0.4088(6) -0.3651(11) 0.044(2) Uani 1 1 d . . . . .
O15 O -0.7914(2) -0.7093(5) -1.1987(9) 0.028(2) Uani 1 1 d . . . . .
O16 O -0.7609(3) -0.5883(6) -1.1133(9) 0.035(2) Uani 1 1 d . . . . .
O17 O -0.7645(4) -0.6104(7) -1.3499(11) 0.073(3) Uani 1 1 d . . . . .
O18 O -0.8951(3) -0.8900(5) -0.7132(9) 0.028(2) Uani 1 1 d . . . . .
O19 O -0.9465(3) -0.8059(6) -0.6069(9) 0.033(2) Uani 1 1 d . . . . .
O20 O -0.9320(3) -0.9378(6) -0.5198(11) 0.050(3) Uani 1 1 d . . . . .
C21A C -0.9257(13) -1.127(4) -0.795(5) 0.088(9) Uani 0.263(16) 1 d D U P A 4
H21A H -0.9579 -1.1293 -0.7611 0.133 Uiso 0.263(16) 1 calc GR . P A 4
H21B H -0.9071 -1.0936 -0.7250 0.133 Uiso 0.263(16) 1 calc DGR . P A 4
H21C H -0.9134 -1.1865 -0.8032 0.133 Uiso 0.263(16) 1 calc GR . P A 4
C21B C -0.8904(4) -1.0889(13) -0.908(3) 0.076(6) Uani 0.737(16) 1 d D U P A 3
H21E H -0.8834 -1.0705 -1.0072 0.115 Uiso 0.737(16) 1 calc GR . P A 3
H21F H -0.8729 -1.1421 -0.8846 0.115 Uiso 0.737(16) 1 calc GR . P A 3
H21G H -0.8819 -1.0421 -0.8402 0.115 Uiso 0.737(16) 1 calc GR . P A 3
O21A O -0.9604(17) -1.033(3) -1.007(5) 0.081(8) Uani 0.263(16) 1 d D U P A 4
H21D H -0.9860 -1.0569 -1.0193 0.122 Uiso 0.263(16) 1 d R . P A 4
C22A C -0.9238(14) -1.080(5) -0.947(4) 0.083(7) Uani 0.263(16) 1 d D U P A 4
H22A H -0.8969 -1.0401 -0.9441 0.100 Uiso 0.263(16) 1 calc R . P A 4
H22B H -0.9160 -1.1266 -1.0186 0.100 Uiso 0.263(16) 1 calc R . P A 4
O21B O -0.9777(4) -1.0460(10) -0.923(2) 0.079(5) Uani 0.737(16) 1 d D U P A 3
H21H H -0.9903 -1.0544 -1.0033 0.119 Uiso 0.737(16) 1 d DR . P A 3
C22B C -0.9437(5) -1.1083(12) -0.894(3) 0.084(6) Uani 0.737(16) 1 d D U P A 3
H22C H -0.9502 -1.1591 -0.9579 0.101 Uiso 0.737(16) 1 calc R . P A 3
H22D H -0.9490 -1.1286 -0.7933 0.101 Uiso 0.737(16) 1 calc R . P A 3


_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 Gd2 3.5290(7) . ?
Gd1 Gd3 3.9255(7) . ?
Gd1 N1 2.584(9) . ?
Gd1 N2 2.667(8) . ?
Gd1 N7 2.921(11) . ?
Gd1 O1 2.486(6) . ?
Gd1 O2 2.417(7) . ?
Gd1 O3 2.312(7) . ?
Gd1 O5 2.530(7) . ?
Gd1 O6 2.322(7) . ?
Gd1 O15 2.550(8) . ?
Gd1 O16 2.470(8) . ?
Gd2 Gd3 3.5600(7) . ?
Gd2 N5 2.879(11) . ?
Gd2 N6 2.934(11) . ?
Gd2 O1 2.377(7) . ?
Gd2 O2 2.455(7) . ?
Gd2 O3 2.231(6) . ?
Gd2 O4 2.245(6) . ?
Gd2 O9 2.466(8) . ?
Gd2 O10 2.471(8) . ?
Gd2 O12 2.451(9) . ?
Gd2 O13 2.531(8) . ?
Gd3 N3 2.680(7) . ?
Gd3 N4 2.601(9) . ?
Gd3 N8 2.969(11) . ?
Gd3 O1 2.503(7) . ?
Gd3 O2 2.420(6) . ?
Gd3 O4 2.307(7) . ?
Gd3 O7 2.325(7) . ?
Gd3 O8 2.476(7) . ?
Gd3 O18 2.538(8) . ?
Gd3 O19 2.596(8) . ?
C1 C2 1.508(14) . ?
C1 O3 1.419(11) . ?
C2 N2 1.481(12) . ?
C3 C4 1.525(16) . ?
C3 N2 1.479(14) . ?
C4 O5 1.428(12) . ?
C5 C6 1.508(15) . ?
C5 N2 1.475(14) . ?
C6 N1 1.492(13) . ?
C7 C8 1.527(14) . ?
C7 N1 1.472(13) . ?
C8 O2 1.431(12) . ?
C9 C10 1.518(15) . ?
C9 N1 1.481(13) . ?
C10 O6 1.428(13) . ?
C11 C12 1.498(16) . ?
C11 O8 1.430(11) . ?
C12 N3 1.474(13) . ?
C13 C14 1.483(14) . ?
C13 O4 1.415(11) . ?
C14 N3 1.507(14) . ?
C15 C16 1.518(15) . ?
C15 N3 1.479(15) . ?
C16 N4 1.474(13) . ?
C17 C18 1.484(16) . ?
C17 N4 1.495(14) . ?
C18 O1 1.441(12) . ?
C19 C20 1.534(14) . ?
C19 N4 1.489(14) . ?
C20 O7 1.402(13) . ?
N5 O9 1.263(13) . ?
N5 O10 1.263(11) . ?
N5 O11 1.244(13) . ?
N6 O12 1.281(12) . ?
N6 O13 1.276(12) . ?
N6 O14 1.209(12) . ?
N7 O15 1.262(12) . ?
N7 O16 1.251(12) . ?
N7 O17 1.218(13) . ?
N8 O18 1.245(12) . ?
N8 O19 1.261(12) . ?
N8 O20 1.226(12) . ?
C21A C22A 1.543(10) . ?
C21B C22B 1.539(9) . ?
O21A C22A 1.365(8) . ?
O21B C22B 1.363(7) . ?

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
Gd2 Gd1 Gd3 56.754(13) . . ?
N1 Gd1 Gd2 102.7(2) . . ?
N1 Gd1 Gd3 91.60(18) . . ?
N1 Gd1 N2 69.1(3) . . ?
N1 Gd1 N7 152.4(3) . . ?
N2 Gd1 Gd2 104.08(19) . . ?
N2 Gd1 Gd3 150.1(2) . . ?
N2 Gd1 N7 99.8(3) . . ?
N7 Gd1 Gd2 104.5(2) . . ?
N7 Gd1 Gd3 106.96(19) . . ?
O1 Gd1 Gd2 42.27(17) . . ?
O1 Gd1 Gd3 38.27(17) . . ?
O1 Gd1 N1 126.4(3) . . ?
O1 Gd1 N2 141.6(2) . . ?
O1 Gd1 N7 78.3(3) . . ?
O1 Gd1 O5 142.8(3) . . ?
O1 Gd1 O15 74.7(2) . . ?
O2 Gd1 Gd2 44.01(16) . . ?
O2 Gd1 Gd3 35.78(16) . . ?
O2 Gd1 N1 68.5(2) . . ?
O2 Gd1 N2 114.3(3) . . ?
O2 Gd1 N7 137.0(2) . . ?
O2 Gd1 O1 58.8(2) . . ?
O2 Gd1 O5 152.6(3) . . ?
O2 Gd1 O15 126.4(2) . . ?
O2 Gd1 O16 135.0(2) . . ?
O3 Gd1 Gd2 38.21(14) . . ?
O3 Gd1 Gd3 94.32(14) . . ?
O3 Gd1 N1 96.7(3) . . ?
O3 Gd1 N2 66.9(2) . . ?
O3 Gd1 N7 101.9(3) . . ?
O3 Gd1 O1 75.9(2) . . ?
O3 Gd1 O2 71.0(2) . . ?
O3 Gd1 O5 123.2(2) . . ?
O3 Gd1 O6 156.2(3) . . ?
O3 Gd1 O15 123.9(3) . . ?
O3 Gd1 O16 78.9(3) . . ?
O5 Gd1 Gd2 159.62(18) . . ?
O5 Gd1 Gd3 142.50(18) . . ?
O5 Gd1 N1 85.7(3) . . ?
O5 Gd1 N2 61.3(3) . . ?
O5 Gd1 N7 67.1(3) . . ?
O5 Gd1 O15 68.2(3) . . ?
O6 Gd1 Gd2 124.62(17) . . ?
O6 Gd1 Gd3 68.64(17) . . ?
O6 Gd1 N1 68.5(3) . . ?
O6 Gd1 N2 120.4(3) . . ?
O6 Gd1 N7 99.0(3) . . ?
O6 Gd1 O1 97.6(2) . . ?
O6 Gd1 O2 86.0(3) . . ?
O6 Gd1 O5 75.7(3) . . ?
O6 Gd1 O15 74.6(3) . . ?
O6 Gd1 O16 123.4(3) . . ?
O15 Gd1 Gd2 112.69(16) . . ?
O15 Gd1 Gd3 90.99(16) . . ?
O15 Gd1 N1 139.0(3) . . ?
O15 Gd1 N2 118.7(3) . . ?
O15 Gd1 N7 25.5(2) . . ?
O16 Gd1 Gd2 92.35(19) . . ?
O16 Gd1 Gd3 118.72(18) . . ?
O16 Gd1 N1 149.5(3) . . ?
O16 Gd1 N2 81.7(3) . . ?
O16 Gd1 N7 25.1(3) . . ?
O16 Gd1 O1 82.2(2) . . ?
O16 Gd1 O5 72.3(3) . . ?
O16 Gd1 O15 50.6(3) . . ?
Gd1 Gd2 Gd3 67.246(15) . . ?
N5 Gd2 Gd1 122.1(3) . . ?
N5 Gd2 Gd3 119.7(2) . . ?
N5 Gd2 N6 90.6(3) . . ?
N6 Gd2 Gd1 129.41(18) . . ?
N6 Gd2 Gd3 131.8(2) . . ?
O1 Gd2 Gd1 44.72(15) . . ?
O1 Gd2 Gd3 44.56(17) . . ?
O1 Gd2 N5 96.8(3) . . ?
O1 Gd2 N6 172.6(3) . . ?
O1 Gd2 O2 59.8(2) . . ?
O1 Gd2 O9 104.3(3) . . ?
O1 Gd2 O10 87.6(3) . . ?
O1 Gd2 O12 150.1(3) . . ?
O1 Gd2 O13 156.5(2) . . ?
O2 Gd2 Gd1 43.17(15) . . ?
O2 Gd2 Gd3 42.71(15) . . ?
O2 Gd2 N5 156.4(3) . . ?
O2 Gd2 N6 113.0(3) . . ?
O2 Gd2 O9 150.2(2) . . ?
O2 Gd2 O10 141.1(3) . . ?
O2 Gd2 O13 125.9(3) . . ?
O3 Gd2 Gd1 39.87(17) . . ?
O3 Gd2 Gd3 106.35(17) . . ?
O3 Gd2 N5 108.3(3) . . ?
O3 Gd2 N6 96.8(3) . . ?
O3 Gd2 O1 79.7(2) . . ?
O3 Gd2 O2 71.6(2) . . ?
O3 Gd2 O4 144.1(2) . . ?
O3 Gd2 O9 133.7(3) . . ?
O3 Gd2 O10 82.9(3) . . ?
O3 Gd2 O12 109.5(3) . . ?
O3 Gd2 O13 81.3(2) . . ?
O4 Gd2 Gd1 106.32(18) . . ?
O4 Gd2 Gd3 39.19(18) . . ?
O4 Gd2 N5 101.1(3) . . ?
O4 Gd2 N6 103.1(3) . . ?
O4 Gd2 O1 76.8(3) . . ?
O4 Gd2 O2 73.2(2) . . ?
O4 Gd2 O9 78.8(3) . . ?
O4 Gd2 O10 122.4(3) . . ?
O4 Gd2 O12 80.4(3) . . ?
O4 Gd2 O13 126.3(3) . . ?
O9 Gd2 Gd1 142.5(2) . . ?
O9 Gd2 Gd3 107.7(2) . . ?
O9 Gd2 N5 25.9(3) . . ?
O9 Gd2 N6 82.9(3) . . ?
O9 Gd2 O10 51.8(3) . . ?
O9 Gd2 O13 79.3(3) . . ?
O10 Gd2 Gd1 99.1(2) . . ?
O10 Gd2 Gd3 125.5(2) . . ?
O10 Gd2 N5 25.9(3) . . ?
O10 Gd2 N6 98.5(3) . . ?
O10 Gd2 O13 76.4(3) . . ?
O12 Gd2 Gd1 127.6(2) . . ?
O12 Gd2 Gd3 106.2(2) . . ?
O12 Gd2 N5 106.5(3) . . ?
O12 Gd2 N6 25.6(3) . . ?
O12 Gd2 O2 95.2(3) . . ?
O12 Gd2 O9 89.9(3) . . ?
O12 Gd2 O10 121.2(3) . . ?
O12 Gd2 O13 51.2(3) . . ?
O13 Gd2 Gd1 120.48(17) . . ?
O13 Gd2 Gd3 157.0(2) . . ?
O13 Gd2 N5 76.2(3) . . ?
O13 Gd2 N6 25.7(2) . . ?
Gd2 Gd3 Gd1 55.999(13) . . ?
N3 Gd3 Gd1 148.6(2) . . ?
N3 Gd3 Gd2 100.8(2) . . ?
N3 Gd3 N8 101.4(3) . . ?
N4 Gd3 Gd1 93.61(19) . . ?
N4 Gd3 Gd2 99.7(2) . . ?
N4 Gd3 N3 67.7(3) . . ?
N4 Gd3 N8 148.2(3) . . ?
N8 Gd3 Gd1 106.89(18) . . ?
N8 Gd3 Gd2 111.8(2) . . ?
O1 Gd3 Gd1 37.97(14) . . ?
O1 Gd3 Gd2 41.78(17) . . ?
O1 Gd3 N3 110.7(2) . . ?
O1 Gd3 N4 67.8(3) . . ?
O1 Gd3 N8 141.0(2) . . ?
O1 Gd3 O18 127.7(2) . . ?
O1 Gd3 O19 139.0(2) . . ?
O2 Gd3 Gd1 35.74(17) . . ?
O2 Gd3 Gd2 43.47(16) . . ?
O2 Gd3 N3 139.9(3) . . ?
O2 Gd3 N4 125.4(3) . . ?
O2 Gd3 N8 82.7(2) . . ?
O2 Gd3 O1 58.5(2) . . ?
O2 Gd3 O8 145.0(2) . . ?
O2 Gd3 O18 76.9(2) . . ?
O2 Gd3 O19 85.5(2) . . ?
O4 Gd3 Gd1 93.85(15) . . ?
O4 Gd3 Gd2 37.94(15) . . ?
O4 Gd3 N3 67.2(3) . . ?
O4 Gd3 N4 101.8(3) . . ?
O4 Gd3 N8 100.8(3) . . ?
O4 Gd3 O1 73.2(2) . . ?
O4 Gd3 O2 72.8(2) . . ?
O4 Gd3 O7 158.5(3) . . ?
O4 Gd3 O8 120.8(2) . . ?
O4 Gd3 O18 120.4(3) . . ?
O4 Gd3 O19 77.9(3) . . ?
O7 Gd3 Gd1 68.89(17) . . ?
O7 Gd3 Gd2 122.80(18) . . ?
O7 Gd3 N3 121.4(3) . . ?
O7 Gd3 N4 67.9(3) . . ?
O7 Gd3 N8 96.7(3) . . ?
O7 Gd3 O1 85.3(3) . . ?
O7 Gd3 O2 97.3(2) . . ?
O7 Gd3 O8 78.4(2) . . ?
O7 Gd3 O18 73.9(3) . . ?
O7 Gd3 O19 121.2(3) . . ?
O8 Gd3 Gd1 144.86(16) . . ?
O8 Gd3 Gd2 158.64(17) . . ?
O8 Gd3 N3 61.8(3) . . ?
O8 Gd3 N4 85.5(3) . . ?
O8 Gd3 N8 63.7(3) . . ?
O8 Gd3 O1 152.5(2) . . ?
O8 Gd3 O18 68.5(2) . . ?
O8 Gd3 O19 68.3(3) . . ?
O18 Gd3 Gd1 89.82(16) . . ?
O18 Gd3 Gd2 116.95(17) . . ?
O18 Gd3 N3 121.2(3) . . ?
O18 Gd3 N4 137.4(3) . . ?
O18 Gd3 N8 24.6(2) . . ?
O18 Gd3 O19 49.4(2) . . ?
O19 Gd3 Gd1 118.45(17) . . ?
O19 Gd3 Gd2 98.85(19) . . ?
O19 Gd3 N3 83.2(3) . . ?
O19 Gd3 N4 147.9(3) . . ?
O19 Gd3 N8 25.1(3) . . ?
O3 C1 C2 107.3(8) . . ?
N2 C2 C1 111.0(9) . . ?
N2 C3 C4 111.6(9) . . ?
O5 C4 C3 107.8(9) . . ?
N2 C5 C6 111.5(8) . . ?
N1 C6 C5 113.5(10) . . ?
N1 C7 C8 110.6(9) . . ?
O2 C8 C7 109.8(9) . . ?
N1 C9 C10 111.0(8) . . ?
O6 C10 C9 110.9(9) . . ?
O8 C11 C12 107.7(9) . . ?
N3 C12 C11 112.0(10) . . ?
O4 C13 C14 108.7(9) . . ?
C13 C14 N3 111.2(9) . . ?
N3 C15 C16 112.8(9) . . ?
N4 C16 C15 112.5(10) . . ?
C18 C17 N4 110.6(10) . . ?
O1 C18 C17 111.2(10) . . ?
N4 C19 C20 111.6(9) . . ?
O7 C20 C19 110.8(10) . . ?
C6 N1 Gd1 111.4(6) . . ?
C7 N1 Gd1 111.9(6) . . ?
C7 N1 C6 109.0(9) . . ?
C7 N1 C9 109.8(8) . . ?
C9 N1 Gd1 105.4(7) . . ?
C9 N1 C6 109.3(8) . . ?
C2 N2 Gd1 109.1(6) . . ?
C3 N2 Gd1 106.9(7) . . ?
C3 N2 C2 108.6(9) . . ?
C5 N2 Gd1 109.1(6) . . ?
C5 N2 C2 112.1(9) . . ?
C5 N2 C3 111.1(8) . . ?
C12 N3 Gd3 106.1(6) . . ?
C12 N3 C14 110.0(9) . . ?
C12 N3 C15 111.1(9) . . ?
C14 N3 Gd3 107.5(6) . . ?
C15 N3 Gd3 110.9(7) . . ?
C15 N3 C14 111.0(10) . . ?
C16 N4 Gd3 113.9(7) . . ?
C16 N4 C17 108.6(9) . . ?
C16 N4 C19 110.6(8) . . ?
C17 N4 Gd3 111.4(6) . . ?
C19 N4 Gd3 103.3(7) . . ?
C19 N4 C17 108.8(9) . . ?
O9 N5 Gd2 58.5(6) . . ?
O9 N5 O10 117.1(10) . . ?
O10 N5 Gd2 58.7(6) . . ?
O11 N5 Gd2 178.6(9) . . ?
O11 N5 O9 122.4(11) . . ?
O11 N5 O10 120.4(12) . . ?
O12 N6 Gd2 55.6(6) . . ?
O13 N6 Gd2 59.2(6) . . ?
O13 N6 O12 114.7(10) . . ?
O14 N6 Gd2 174.1(8) . . ?
O14 N6 O12 122.2(11) . . ?
O14 N6 O13 123.0(10) . . ?
O15 N7 Gd1 60.6(6) . . ?
O16 N7 Gd1 56.8(6) . . ?
O16 N7 O15 117.3(10) . . ?
O17 N7 Gd1 176.7(9) . . ?
O17 N7 O15 120.2(11) . . ?
O17 N7 O16 122.5(11) . . ?
O18 N8 Gd3 58.0(6) . . ?
O18 N8 O19 117.9(11) . . ?
O19 N8 Gd3 60.7(6) . . ?
O20 N8 Gd3 169.7(8) . . ?
O20 N8 O18 121.5(11) . . ?
O20 N8 O19 120.6(11) . . ?
Gd1 O1 Gd3 103.8(3) . . ?
Gd2 O1 Gd1 93.0(2) . . ?
Gd2 O1 Gd3 93.7(3) . . ?
C18 O1 Gd1 130.3(6) . . ?
C18 O1 Gd2 114.2(6) . . ?
C18 O1 Gd3 114.4(6) . . ?
Gd1 O2 Gd2 92.8(2) . . ?
Gd1 O2 Gd3 108.5(3) . . ?
Gd3 O2 Gd2 93.8(2) . . ?
C8 O2 Gd1 114.9(5) . . ?
C8 O2 Gd2 110.3(6) . . ?
C8 O2 Gd3 128.3(6) . . ?
Gd2 O3 Gd1 101.9(2) . . ?
C1 O3 Gd1 118.9(6) . . ?
C1 O3 Gd2 136.5(6) . . ?
Gd2 O4 Gd3 102.9(3) . . ?
C13 O4 Gd2 135.5(6) . . ?
C13 O4 Gd3 121.2(6) . . ?
C4 O5 Gd1 124.9(7) . . ?
C10 O6 Gd1 122.7(6) . . ?
C20 O7 Gd3 123.7(6) . . ?
C11 O8 Gd3 126.3(7) . . ?
N5 O9 Gd2 95.6(6) . . ?
N5 O10 Gd2 95.4(7) . . ?
N6 O12 Gd2 98.8(7) . . ?
N6 O13 Gd2 95.1(6) . . ?
N7 O15 Gd1 93.9(7) . . ?
N7 O16 Gd1 98.1(7) . . ?
N8 O18 Gd3 97.4(7) . . ?
N8 O19 Gd3 94.2(7) . . ?
O21A C22A C21A 123.9(12) . . ?
O21B C22B C21B 123.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-353K
_database_code_depnum_ccdc_archive 'CCDC 1886464'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H43 Gd3 N8 O20, C2 H6 O'
_chemical_formula_sum            'C22 H49 Gd3 N8 O21'
_chemical_formula_weight         1233.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12GD1
_chemical_oxdiff_usercomment     GD-353
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.4536(6)
_cell_length_b                   14.9700(3)
_cell_length_c                   9.1074(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3879.32(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4913
_cell_measurement_temperature    353.00(14)
_cell_measurement_theta_max      29.1197
_cell_measurement_theta_min      2.5371
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9456
_diffrn_reflns_point_group_measured_fraction_full 0.719
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      353.00(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   56.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000   30.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0031773000
_diffrn_orient_matrix_UB_12      0.0220707000
_diffrn_orient_matrix_UB_13      0.0681750000
_diffrn_orient_matrix_UB_21      -0.0012837000
_diffrn_orient_matrix_UB_22      -0.0419394000
_diffrn_orient_matrix_UB_23      0.0360741000
_diffrn_orient_matrix_UB_31      0.0246910000
_diffrn_orient_matrix_UB_32      0.0006611000
_diffrn_orient_matrix_UB_33      0.0106163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.364
_reflns_Friedel_fraction_full    0.412
_reflns_Friedel_fraction_max     0.412
_reflns_number_gt                4304
_reflns_number_total             4912
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(15)
_refine_ls_extinction_coef       0.00038(5)
_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   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O21A-C22A = O21B-C22B
 1.35 with sigma of 0.01
 C22A-C21A = C22B-C21B
 1.5 with sigma of 0.01
 C21A-O21A
 2.6 with sigma of 0.01
 C21B-O21B
 2.6 with sigma of 0.01
 H21D-H8
 2.3 with sigma of 0.01
 H21H-H8
 2.3 with sigma of 0.01
 C11-H8
 1.923651 with sigma of 0.02
 C10-H6
 1.899884 with sigma of 0.02
 C4-H5
 1.88822 with sigma of 0.02
 C22A-C21A \\sim C21A-C21B
 with sigma of 0.01
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.01
 O21A-C22A \\sim O21B-C22B
 with sigma of 0.01
 O21A-C21A \\sim O21B-C21B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O21B \\sim C22B \\sim C21B \\sim O21A \\sim C22A \\sim C21A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
N7 \\sim O17: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O21B) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C21B)=Sof(H21E)=Sof(H21F)=Sof(H21G)=Sof(O21B)=Sof(H21H)=Sof(C22B)=
 Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O21A)=Sof(H21D)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22A(H22A,
 H22B), C22B(H22C,H22D)
5.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C21B(H21E,H21F,H21G)
5.c Idealised tetrahedral OH refined as rotating group:
 O21A(H21D), O21B(H21H)
;
_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 0.78363(2) 0.69641(3) 0.91881(7) 0.03039(16) Uani 1 1 d . . . . .
Gd2 Gd 0.86550(2) 0.54573(4) 0.76359(8) 0.03656(17) Uani 1 1 d . . . . .
Gd3 Gd 0.91733(2) 0.75368(4) 0.86637(8) 0.03184(16) Uani 1 1 d . . . . .
C1 C 0.7478(4) 0.5070(7) 0.7874(16) 0.048(4) Uani 1 1 d . . . . .
H1A H 0.739979 0.485392 0.884771 0.058 Uiso 1 1 calc R . . . .
H1B H 0.753916 0.455842 0.724884 0.058 Uiso 1 1 calc R . . . .
C2 C 0.7075(4) 0.5609(8) 0.7262(18) 0.062(5) Uani 1 1 d . . . . .
H2A H 0.713532 0.574350 0.623737 0.074 Uiso 1 1 calc R . . . .
H2B H 0.678857 0.525856 0.731472 0.074 Uiso 1 1 calc R . . . .
C3 C 0.6699(4) 0.6274(9) 0.9295(19) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.681969 0.577462 0.985892 0.085 Uiso 1 1 calc R . . . .
H3B H 0.639257 0.610813 0.891848 0.085 Uiso 1 1 calc R . . . .
C4 C 0.6647(5) 0.7091(10) 1.0309(18) 0.067(5) Uani 1 1 d D . . . .
H4A H 0.641022 0.749364 0.992331 0.080 Uiso 1 1 calc R . . . .
H4B H 0.655051 0.690138 1.128200 0.080 Uiso 1 1 calc R . . . .
C5 C 0.6819(4) 0.7167(9) 0.7114(16) 0.055(4) Uani 1 1 d . . . . .
H5A H 0.668555 0.763690 0.771646 0.066 Uiso 1 1 calc R . . . .
H5B H 0.657030 0.692330 0.650597 0.066 Uiso 1 1 calc R . . . .
C6 C 0.7200(4) 0.7555(8) 0.6143(15) 0.050(4) Uani 1 1 d . . . . .
H6A H 0.731320 0.708991 0.549006 0.060 Uiso 1 1 calc R . . . .
H6B H 0.706342 0.802138 0.553936 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7996(4) 0.8054(8) 0.5936(14) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.817009 0.858163 0.622859 0.051 Uiso 1 1 calc R . . . .
H7B H 0.787673 0.815370 0.495120 0.051 Uiso 1 1 calc R . . . .
C8 C 0.8318(4) 0.7268(8) 0.5924(13) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.815896 0.675893 0.549169 0.046 Uiso 1 1 calc R . . . .
H8B H 0.859199 0.740166 0.532842 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7465(4) 0.8819(8) 0.7586(17) 0.052(4) Uani 1 1 d . . . . .
H9A H 0.716680 0.876404 0.809289 0.063 Uiso 1 1 calc R . . . .
H9B H 0.742587 0.924811 0.679764 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7833(4) 0.9163(7) 0.8651(14) 0.050(4) Uani 1 1 d D . . . .
H10A H 0.810160 0.938413 0.810598 0.061 Uiso 1 1 calc R . . . .
H10B H 0.770329 0.965479 0.921268 0.061 Uiso 1 1 calc R . . . .
C11 C 1.0268(4) 0.8654(8) 0.8574(18) 0.066(5) Uani 1 1 d D . . . .
H11A H 1.045552 0.880543 0.942699 0.079 Uiso 1 1 calc R . . . .
H11B H 1.034978 0.905845 0.778176 0.079 Uiso 1 1 calc R . . . .
C12 C 1.0360(4) 0.7690(8) 0.8115(17) 0.060(5) Uani 1 1 d . . . . .
H12A H 1.028362 0.762119 0.708351 0.072 Uiso 1 1 calc R . . . .
H12B H 1.069144 0.755902 0.823709 0.072 Uiso 1 1 calc R . . . .
C13 C 0.9793(4) 0.5978(9) 0.7098(15) 0.055(4) Uani 1 1 d . . . . .
H13A H 0.988612 0.633919 0.626325 0.066 Uiso 1 1 calc R . . . .
H13B H 0.980484 0.535458 0.680969 0.066 Uiso 1 1 calc R . . . .
C14 C 1.0128(4) 0.6144(9) 0.8392(17) 0.063(5) Uani 1 1 d . . . . .
H14A H 1.006574 0.570937 0.915807 0.075 Uiso 1 1 calc R . . . .
H14B H 1.044982 0.605937 0.806492 0.075 Uiso 1 1 calc R . . . .
C15 C 1.0211(5) 0.7062(10) 1.0569(18) 0.067(5) Uani 1 1 d . . . . .
H15A H 1.028180 0.767370 1.084168 0.080 Uiso 1 1 calc R . . . .
H15B H 1.049476 0.671216 1.070675 0.080 Uiso 1 1 calc R . . . .
C16 C 0.9836(5) 0.6709(10) 1.1575(17) 0.064(5) Uani 1 1 d . . . . .
H16A H 0.994046 0.676364 1.258474 0.077 Uiso 1 1 calc R . . . .
H16B H 0.978536 0.608029 1.137214 0.077 Uiso 1 1 calc R . . . .
C17 C 0.9008(4) 0.6634(9) 1.2097(15) 0.054(4) Uani 1 1 d . . . . .
H17A H 0.914544 0.632193 1.292544 0.065 Uiso 1 1 calc R . . . .
H17B H 0.875741 0.701163 1.246663 0.065 Uiso 1 1 calc R . . . .
C18 C 0.8806(4) 0.5966(9) 1.1051(13) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.904610 0.553471 1.078909 0.054 Uiso 1 1 calc R . . . .
H18B H 0.855120 0.564764 1.152679 0.054 Uiso 1 1 calc R . . . .
C19 C 0.9382(5) 0.8058(10) 1.2136(17) 0.062(5) Uani 1 1 d . . . . .
H19A H 0.966189 0.838501 1.185183 0.075 Uiso 1 1 calc R . . . .
H19B H 0.939621 0.795774 1.318768 0.075 Uiso 1 1 calc R . . . .
C20 C 0.8937(4) 0.8632(9) 1.1768(15) 0.054(4) Uani 1 1 d . . . . .
H20A H 0.867584 0.844435 1.238042 0.065 Uiso 1 1 calc R . . . .
H20B H 0.900029 0.925653 1.197274 0.065 Uiso 1 1 calc R . . . .
H5 H 0.7055(17) 0.806(3) 1.070(16) 0.081 Uiso 1 1 d DR . . . .
H6 H 0.8273(9) 0.849(6) 0.979(12) 0.081 Uiso 1 1 d DR . . . .
H8 H 0.9666(16) 0.924(3) 0.871(13) 0.081 Uiso 1 1 d DR . . . .
N1 N 0.7598(3) 0.7925(6) 0.6943(11) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.7011(3) 0.6448(6) 0.8081(11) 0.040(3) Uani 1 1 d . . . . .
N3 N 1.0078(3) 0.7037(7) 0.8993(15) 0.053(3) Uani 1 1 d . . . . .
N4 N 0.9376(3) 0.7208(7) 1.1390(12) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.8940(5) 0.3824(8) 0.9089(19) 0.082(4) Uani 1 1 d . . . . .
N6 N 0.8639(4) 0.4549(8) 0.4808(14) 0.049(3) Uani 1 1 d . . . . .
N7 N 0.7713(5) 0.6404(11) 1.2208(18) 0.092(3) Uani 1 1 d . U . . .
N8 N 0.9237(4) 0.8779(9) 0.6075(14) 0.050(3) Uani 1 1 d . . . . .
O1 O 0.8633(2) 0.6389(4) 0.9746(8) 0.0310(19) Uani 1 1 d . . . . .
O2 O 0.8466(2) 0.7047(4) 0.7399(8) 0.0283(18) Uani 1 1 d . . . . .
O3 O 0.7879(2) 0.5616(5) 0.7942(10) 0.043(2) Uani 1 1 d . . . . .
O4 O 0.9341(3) 0.6201(5) 0.7527(11) 0.048(2) Uani 1 1 d . . . . .
O5 O 0.7085(3) 0.7526(6) 1.0380(12) 0.055(3) Uani 1 1 d D . . . .
O6 O 0.7980(3) 0.8481(5) 0.9617(10) 0.044(2) Uani 1 1 d D . . . .
O7 O 0.8816(3) 0.8528(5) 1.0269(9) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.9780(3) 0.8728(5) 0.8910(11) 0.053(3) Uani 1 1 d D . . . .
O9 O 0.9204(4) 0.4261(7) 0.8328(15) 0.098(5) Uani 1 1 d . . . . .
O10 O 0.8529(4) 0.4153(6) 0.9265(13) 0.080(3) Uani 1 1 d . . . . .
O11 O 0.9047(5) 0.3144(8) 0.9711(19) 0.160(8) Uani 1 1 d . . . . .
O12 O 0.8856(4) 0.5247(7) 0.5038(11) 0.076(3) Uani 1 1 d . . . . .
O13 O 0.8387(4) 0.4271(7) 0.5883(13) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.8661(3) 0.4149(7) 0.3646(12) 0.073(3) Uani 1 1 d . . . . .
O15 O 0.7909(3) 0.7109(5) 1.1996(10) 0.047(2) Uani 1 1 d . . . . .
O16 O 0.7609(3) 0.5885(6) 1.1140(10) 0.054(3) Uani 1 1 d . . . . .
O17 O 0.7647(4) 0.6131(7) 1.3457(14) 0.095(3) Uani 1 1 d . U . . .
O18 O 0.8963(3) 0.8883(6) 0.7166(11) 0.053(3) Uani 1 1 d . . . . .
O19 O 0.9460(4) 0.8054(7) 0.6096(11) 0.062(3) Uani 1 1 d . . . . .
O20 O 0.9311(4) 0.9358(7) 0.5202(12) 0.083(4) Uani 1 1 d . . . . .
C21A C 0.8934(9) 1.092(2) 0.853(4) 0.120(8) Uani 0.62(2) 1 d D U P A 4
H21A H 0.898762 1.097153 0.749000 0.180 Uiso 0.62(2) 1 calc GR . P A 4
H21B H 0.871427 1.136906 0.883411 0.180 Uiso 0.62(2) 1 calc GR . P A 4
H21C H 0.880991 1.033919 0.874471 0.180 Uiso 0.62(2) 1 calc GR . P A 4
C21B C 0.8982(15) 1.089(4) 0.960(7) 0.110(9) Uani 0.38(2) 1 d D U P A 3
H21E H 0.870176 1.084174 0.902038 0.165 Uiso 0.38(2) 1 calc GR . P A 3
H21F H 0.895765 1.139223 1.024718 0.165 Uiso 0.38(2) 1 calc GR . P A 3
H21G H 0.902097 1.035301 1.017057 0.165 Uiso 0.38(2) 1 calc GR . P A 3
O21A O 0.9703(8) 1.0411(14) 0.976(3) 0.108(7) Uani 0.62(2) 1 d D U P A 4
H21D H 0.996972 1.056944 0.954028 0.161 Uiso 0.62(2) 1 calc DGR . P A 4
C22A C 0.9392(10) 1.1048(16) 0.933(4) 0.114(7) Uani 0.62(2) 1 d D U P A 4
H22A H 0.957135 1.146260 0.873804 0.137 Uiso 0.62(2) 1 calc R . P A 4
H22B H 0.931049 1.136853 1.022319 0.137 Uiso 0.62(2) 1 calc R . P A 4
O21B O 0.9800(11) 1.051(2) 0.858(5) 0.113(8) Uani 0.38(2) 1 d D U P A 3
H21H H 0.995914 1.062248 0.930306 0.170 Uiso 0.38(2) 1 calc DGR . P A 3
C22B C 0.9401(14) 1.101(3) 0.860(6) 0.113(7) Uani 0.38(2) 1 d D U P A 3
H22C H 0.927651 1.098211 0.761323 0.136 Uiso 0.38(2) 1 calc R . P A 3
H22D H 0.950424 1.161798 0.875226 0.136 Uiso 0.38(2) 1 calc R . P A 3


_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 Gd2 3.5373(8) . ?
Gd1 Gd3 3.9289(7) . ?
Gd1 N1 2.590(9) . ?
Gd1 N2 2.671(9) . ?
Gd1 N7 2.897(17) . ?
Gd1 O1 2.479(7) . ?
Gd1 O2 2.425(7) . ?
Gd1 O3 2.319(8) . ?
Gd1 O5 2.540(8) . ?
Gd1 O6 2.340(8) . ?
Gd1 O15 2.575(9) . ?
Gd1 O16 2.488(9) . ?
Gd2 Gd3 3.5696(8) . ?
Gd2 N5 2.897(13) . ?
Gd2 N6 2.913(12) . ?
Gd2 O1 2.375(7) . ?
Gd2 O2 2.450(6) . ?
Gd2 O3 2.239(7) . ?
Gd2 O4 2.250(7) . ?
Gd2 O9 2.458(10) . ?
Gd2 O10 2.479(10) . ?
Gd2 O12 2.454(10) . ?
Gd2 O13 2.507(10) . ?
Gd3 N3 2.698(9) . ?
Gd3 N4 2.596(10) . ?
Gd3 O1 2.506(7) . ?
Gd3 O2 2.432(6) . ?
Gd3 O4 2.302(7) . ?
Gd3 O7 2.319(8) . ?
Gd3 O8 2.491(7) . ?
Gd3 O18 2.505(9) . ?
Gd3 O19 2.595(10) . ?
C1 C2 1.509(16) . ?
C1 O3 1.403(11) . ?
C2 N2 1.473(14) . ?
C3 C4 1.539(18) . ?
C3 N2 1.440(16) . ?
C4 O5 1.409(14) . ?
C5 C6 1.515(17) . ?
C5 N2 1.493(14) . ?
C6 N1 1.458(14) . ?
C7 C8 1.493(14) . ?
C7 N1 1.469(14) . ?
C8 O2 1.445(12) . ?
C9 C10 1.516(17) . ?
C9 N1 1.509(14) . ?
C10 O6 1.410(13) . ?
C11 C12 1.524(16) . ?
C11 O8 1.426(12) . ?
C12 N3 1.496(15) . ?
C13 C14 1.537(17) . ?
C13 O4 1.383(12) . ?
C14 N3 1.452(15) . ?
C15 C16 1.503(18) . ?
C15 N3 1.486(18) . ?
C16 N4 1.516(15) . ?
C17 C18 1.496(16) . ?
C17 N4 1.500(15) . ?
C18 O1 1.434(13) . ?
C19 C20 1.568(17) . ?
C19 N4 1.443(15) . ?
C20 O7 1.417(13) . ?
N5 O9 1.213(15) . ?
N5 O10 1.280(14) . ?
N5 O11 1.203(14) . ?
N6 O12 1.231(12) . ?
N6 O13 1.283(14) . ?
N6 O14 1.217(13) . ?
N7 O15 1.208(15) . ?
N7 O16 1.280(16) . ?
N7 O17 1.224(16) . ?
N8 O18 1.272(14) . ?
N8 O19 1.258(13) . ?
N8 O20 1.195(13) . ?
C21A C22A 1.505(10) . ?
C21B C22B 1.509(10) . ?
O21A C22A 1.357(9) . ?
O21B C22B 1.358(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd3 56.832(15) . . ?
N1 Gd1 Gd2 102.2(2) . . ?
N1 Gd1 Gd3 92.1(2) . . ?
N1 Gd1 N2 68.4(3) . . ?
N1 Gd1 N7 151.5(4) . . ?
N2 Gd1 Gd2 104.1(2) . . ?
N2 Gd1 Gd3 150.3(2) . . ?
N2 Gd1 N7 99.7(4) . . ?
N7 Gd1 Gd2 105.9(3) . . ?
N7 Gd1 Gd3 107.2(3) . . ?
O1 Gd1 Gd2 42.08(17) . . ?
O1 Gd1 Gd3 38.24(16) . . ?
O1 Gd1 N1 126.4(3) . . ?
O1 Gd1 N2 141.4(3) . . ?
O1 Gd1 N7 79.4(3) . . ?
O1 Gd1 O5 142.9(3) . . ?
O1 Gd1 O15 75.7(3) . . ?
O1 Gd1 O16 82.3(3) . . ?
O2 Gd1 Gd2 43.76(15) . . ?
O2 Gd1 Gd3 36.07(16) . . ?
O2 Gd1 N1 68.5(3) . . ?
O2 Gd1 N2 114.3(3) . . ?
O2 Gd1 N7 137.9(3) . . ?
O2 Gd1 O1 58.6(2) . . ?
O2 Gd1 O5 153.1(3) . . ?
O2 Gd1 O15 127.2(3) . . ?
O2 Gd1 O16 134.9(3) . . ?
O3 Gd1 Gd2 38.29(17) . . ?
O3 Gd1 Gd3 94.60(17) . . ?
O3 Gd1 N1 96.4(3) . . ?
O3 Gd1 N2 67.0(3) . . ?
O3 Gd1 N7 102.7(4) . . ?
O3 Gd1 O1 75.6(2) . . ?
O3 Gd1 O2 71.2(2) . . ?
O3 Gd1 O5 122.8(3) . . ?
O3 Gd1 O6 156.5(3) . . ?
O3 Gd1 O15 123.7(3) . . ?
O3 Gd1 O16 78.3(3) . . ?
O5 Gd1 Gd2 159.4(2) . . ?
O5 Gd1 Gd3 142.6(2) . . ?
O5 Gd1 N1 86.2(3) . . ?
O5 Gd1 N2 61.1(3) . . ?
O5 Gd1 N7 65.7(4) . . ?
O5 Gd1 O15 67.4(3) . . ?
O6 Gd1 Gd2 124.80(19) . . ?
O6 Gd1 Gd3 68.88(19) . . ?
O6 Gd1 N1 68.8(3) . . ?
O6 Gd1 N2 119.8(3) . . ?
O6 Gd1 N7 98.3(4) . . ?
O6 Gd1 O1 98.2(2) . . ?
O6 Gd1 O2 86.2(3) . . ?
O6 Gd1 O5 75.7(3) . . ?
O6 Gd1 O15 74.9(3) . . ?
O6 Gd1 O16 123.8(3) . . ?
O15 Gd1 Gd2 113.44(19) . . ?
O15 Gd1 Gd3 91.43(19) . . ?
O15 Gd1 N1 139.3(3) . . ?
O15 Gd1 N2 118.0(3) . . ?
O15 Gd1 N7 24.6(3) . . ?
O16 Gd1 Gd2 92.4(2) . . ?
O16 Gd1 Gd3 118.7(2) . . ?
O16 Gd1 N1 149.0(3) . . ?
O16 Gd1 N2 81.6(3) . . ?
O16 Gd1 N7 26.1(3) . . ?
O16 Gd1 O5 72.0(3) . . ?
O16 Gd1 O15 50.6(3) . . ?
Gd1 Gd2 Gd3 67.120(16) . . ?
N5 Gd2 Gd1 122.7(3) . . ?
N5 Gd2 Gd3 120.1(3) . . ?
N5 Gd2 N6 90.8(4) . . ?
N6 Gd2 Gd1 129.9(2) . . ?
N6 Gd2 Gd3 130.2(2) . . ?
O1 Gd2 Gd1 44.37(16) . . ?
O1 Gd2 Gd3 44.47(17) . . ?
O1 Gd2 N5 97.7(4) . . ?
O1 Gd2 N6 171.5(3) . . ?
O1 Gd2 O2 59.7(2) . . ?
O1 Gd2 O9 103.7(4) . . ?
O1 Gd2 O10 88.6(3) . . ?
O1 Gd2 O12 149.5(3) . . ?
O1 Gd2 O13 157.4(3) . . ?
O2 Gd2 Gd1 43.19(17) . . ?
O2 Gd2 Gd3 42.82(15) . . ?
O2 Gd2 N5 157.2(4) . . ?
O2 Gd2 N6 111.9(3) . . ?
O2 Gd2 O9 150.5(3) . . ?
O2 Gd2 O10 141.8(3) . . ?
O2 Gd2 O12 95.2(3) . . ?
O2 Gd2 O13 124.5(3) . . ?
O3 Gd2 Gd1 39.92(19) . . ?
O3 Gd2 Gd3 106.42(19) . . ?
O3 Gd2 N5 108.0(4) . . ?
O3 Gd2 N6 98.3(3) . . ?
O3 Gd2 O1 79.1(3) . . ?
O3 Gd2 O2 72.0(2) . . ?
O3 Gd2 O4 144.0(3) . . ?
O3 Gd2 O9 132.2(3) . . ?
O3 Gd2 O10 82.3(3) . . ?
O3 Gd2 O12 111.3(3) . . ?
O3 Gd2 O13 81.6(3) . . ?
O4 Gd2 Gd1 105.89(19) . . ?
O4 Gd2 Gd3 38.88(19) . . ?
O4 Gd2 N5 101.2(4) . . ?
O4 Gd2 N6 101.9(3) . . ?
O4 Gd2 O1 76.6(3) . . ?
O4 Gd2 O2 72.9(2) . . ?
O4 Gd2 O9 79.6(3) . . ?
O4 Gd2 O10 122.8(4) . . ?
O4 Gd2 O12 79.6(3) . . ?
O4 Gd2 O13 125.9(3) . . ?
O9 Gd2 Gd1 141.3(3) . . ?
O9 Gd2 Gd3 107.8(3) . . ?
O9 Gd2 N5 24.5(3) . . ?
O9 Gd2 N6 84.0(4) . . ?
O9 Gd2 O10 50.5(3) . . ?
O9 Gd2 O13 80.8(4) . . ?
O10 Gd2 Gd1 99.7(2) . . ?
O10 Gd2 Gd3 126.2(3) . . ?
O10 Gd2 N5 26.1(3) . . ?
O10 Gd2 N6 99.1(4) . . ?
O10 Gd2 O13 77.2(4) . . ?
O12 Gd2 Gd1 128.3(3) . . ?
O12 Gd2 Gd3 105.6(2) . . ?
O12 Gd2 N5 105.5(4) . . ?
O12 Gd2 N6 24.7(3) . . ?
O12 Gd2 O9 90.3(4) . . ?
O12 Gd2 O10 120.6(4) . . ?
O12 Gd2 O13 50.6(3) . . ?
O13 Gd2 Gd1 120.4(2) . . ?
O13 Gd2 Gd3 155.6(3) . . ?
O13 Gd2 N5 77.2(4) . . ?
O13 Gd2 N6 26.0(3) . . ?
Gd2 Gd3 Gd1 56.048(14) . . ?
N3 Gd3 Gd1 148.2(2) . . ?
N3 Gd3 Gd2 100.5(2) . . ?
N4 Gd3 Gd1 93.3(2) . . ?
N4 Gd3 Gd2 100.2(2) . . ?
N4 Gd3 N3 68.2(4) . . ?
O1 Gd3 Gd1 37.74(15) . . ?
O1 Gd3 Gd2 41.59(17) . . ?
O1 Gd3 N3 110.6(3) . . ?
O1 Gd3 N4 68.3(3) . . ?
O1 Gd3 O19 138.7(3) . . ?
O2 Gd3 Gd1 35.94(17) . . ?
O2 Gd3 Gd2 43.21(15) . . ?
O2 Gd3 N3 139.4(3) . . ?
O2 Gd3 N4 125.4(3) . . ?
O2 Gd3 O1 58.2(2) . . ?
O2 Gd3 O8 146.3(3) . . ?
O2 Gd3 O18 77.7(3) . . ?
O2 Gd3 O19 85.6(3) . . ?
O4 Gd3 Gd1 93.80(18) . . ?
O4 Gd3 Gd2 37.85(18) . . ?
O4 Gd3 N3 67.1(3) . . ?
O4 Gd3 N4 102.7(3) . . ?
O4 Gd3 O1 73.1(3) . . ?
O4 Gd3 O2 72.4(2) . . ?
O4 Gd3 O7 158.6(3) . . ?
O4 Gd3 O8 121.2(3) . . ?
O4 Gd3 O18 120.2(3) . . ?
O4 Gd3 O19 77.8(3) . . ?
O7 Gd3 Gd1 68.78(19) . . ?
O7 Gd3 Gd2 122.84(19) . . ?
O7 Gd3 N3 121.8(3) . . ?
O7 Gd3 N4 67.4(3) . . ?
O7 Gd3 O1 85.5(3) . . ?
O7 Gd3 O2 97.4(2) . . ?
O7 Gd3 O8 77.8(3) . . ?
O7 Gd3 O18 73.9(3) . . ?
O7 Gd3 O19 121.0(3) . . ?
O8 Gd3 Gd1 144.68(18) . . ?
O8 Gd3 Gd2 159.05(19) . . ?
O8 Gd3 N3 61.8(3) . . ?
O8 Gd3 N4 84.0(3) . . ?
O8 Gd3 O1 151.6(3) . . ?
O8 Gd3 O18 68.8(3) . . ?
O8 Gd3 O19 69.5(3) . . ?
O18 Gd3 Gd1 90.6(2) . . ?
O18 Gd3 Gd2 117.4(2) . . ?
O18 Gd3 N3 120.8(3) . . ?
O18 Gd3 N4 136.6(3) . . ?
O18 Gd3 O1 128.2(3) . . ?
O18 Gd3 O19 49.1(3) . . ?
O19 Gd3 Gd1 118.6(2) . . ?
O19 Gd3 Gd2 98.8(2) . . ?
O19 Gd3 N3 83.3(4) . . ?
O19 Gd3 N4 148.1(3) . . ?
O3 C1 C2 108.8(10) . . ?
N2 C2 C1 111.3(11) . . ?
N2 C3 C4 112.1(11) . . ?
O5 C4 C3 108.0(11) . . ?
N2 C5 C6 111.1(10) . . ?
N1 C6 C5 114.2(11) . . ?
N1 C7 C8 112.0(10) . . ?
O2 C8 C7 110.6(10) . . ?
N1 C9 C10 112.1(9) . . ?
O6 C10 C9 111.0(10) . . ?
O8 C11 C12 107.4(10) . . ?
N3 C12 C11 112.3(11) . . ?
O4 C13 C14 108.7(11) . . ?
N3 C14 C13 112.1(11) . . ?
N3 C15 C16 113.5(12) . . ?
C15 C16 N4 111.9(11) . . ?
C18 C17 N4 112.2(11) . . ?
O1 C18 C17 111.4(11) . . ?
N4 C19 C20 111.9(10) . . ?
O7 C20 C19 110.0(10) . . ?
C6 N1 Gd1 112.8(7) . . ?
C6 N1 C7 109.6(10) . . ?
C6 N1 C9 109.6(9) . . ?
C7 N1 Gd1 111.4(6) . . ?
C7 N1 C9 108.6(9) . . ?
C9 N1 Gd1 104.6(8) . . ?
C2 N2 Gd1 109.2(6) . . ?
C2 N2 C5 111.2(11) . . ?
C3 N2 Gd1 107.7(8) . . ?
C3 N2 C2 108.1(10) . . ?
C3 N2 C5 111.0(10) . . ?
C5 N2 Gd1 109.6(6) . . ?
C12 N3 Gd3 105.7(7) . . ?
C14 N3 Gd3 107.9(7) . . ?
C14 N3 C12 110.4(11) . . ?
C14 N3 C15 111.2(11) . . ?
C15 N3 Gd3 110.1(8) . . ?
C15 N3 C12 111.3(11) . . ?
C16 N4 Gd3 113.1(8) . . ?
C17 N4 Gd3 111.4(7) . . ?
C17 N4 C16 105.8(10) . . ?
C19 N4 Gd3 106.6(8) . . ?
C19 N4 C16 111.8(10) . . ?
C19 N4 C17 108.1(11) . . ?
O9 N5 Gd2 57.1(7) . . ?
O9 N5 O10 115.4(12) . . ?
O10 N5 Gd2 58.4(7) . . ?
O11 N5 Gd2 178.3(13) . . ?
O11 N5 O9 124.7(15) . . ?
O11 N5 O10 119.9(16) . . ?
O12 N6 Gd2 56.3(7) . . ?
O12 N6 O13 115.2(12) . . ?
O13 N6 Gd2 59.0(7) . . ?
O14 N6 Gd2 175.8(10) . . ?
O14 N6 O12 122.7(13) . . ?
O14 N6 O13 122.2(12) . . ?
O15 N7 Gd1 62.6(9) . . ?
O15 N7 O16 121.0(16) . . ?
O15 N7 O17 120.8(16) . . ?
O16 N7 Gd1 58.8(8) . . ?
O17 N7 Gd1 176.6(13) . . ?
O17 N7 O16 117.9(16) . . ?
O19 N8 O18 113.8(12) . . ?
O20 N8 O18 122.7(13) . . ?
O20 N8 O19 123.1(14) . . ?
Gd1 O1 Gd3 104.0(2) . . ?
Gd2 O1 Gd1 93.5(2) . . ?
Gd2 O1 Gd3 93.9(3) . . ?
C18 O1 Gd1 129.6(7) . . ?
C18 O1 Gd2 113.7(7) . . ?
C18 O1 Gd3 114.8(7) . . ?
Gd1 O2 Gd2 93.1(2) . . ?
Gd1 O2 Gd3 108.0(3) . . ?
Gd3 O2 Gd2 94.0(2) . . ?
C8 O2 Gd1 114.9(6) . . ?
C8 O2 Gd2 111.5(6) . . ?
C8 O2 Gd3 127.7(6) . . ?
Gd2 O3 Gd1 101.8(3) . . ?
C1 O3 Gd1 119.1(7) . . ?
C1 O3 Gd2 137.2(7) . . ?
Gd2 O4 Gd3 103.3(3) . . ?
C13 O4 Gd2 134.4(7) . . ?
C13 O4 Gd3 122.0(7) . . ?
C4 O5 Gd1 124.9(8) . . ?
C10 O6 Gd1 123.1(8) . . ?
C20 O7 Gd3 124.8(7) . . ?
C11 O8 Gd3 126.8(7) . . ?
N5 O9 Gd2 98.5(8) . . ?
N5 O10 Gd2 95.5(8) . . ?
N6 O12 Gd2 99.0(8) . . ?
N6 O13 Gd2 94.9(7) . . ?
N7 O15 Gd1 92.8(9) . . ?
N7 O16 Gd1 95.1(9) . . ?
N8 O18 Gd3 100.4(8) . . ?
N8 O19 Gd3 96.4(8) . . ?
O21A C22A C21A 127.9(13) . . ?
O21B C22B C21B 127.3(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
