# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_I06YB67_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2043144'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Unitat de Difraccio de RX Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB)
Spain
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 Ce N7 O10'
_chemical_formula_sum            'C19 H24 Ce N7 O10'
_chemical_formula_weight         650.57

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'
Ce Ce -0.2486 2.6331 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.5057(6)
_cell_length_b                   15.5308(11)
_cell_length_c                   9.3697(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.896(3)
_cell_angle_gamma                90
_cell_volume                     1211.16(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.65

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24066
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7171
_reflns_number_gt                6803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0046P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7171
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.0374
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.24067(2) 0.48520(2) 0.28460(2) 0.01135(4) Uani 1 1 d . . . . .
O1 O 0.0550(3) 0.44299(13) 0.0264(3) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.2035(3) 0.55605(13) 0.0305(2) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.0989(2) 0.4950(2) -0.1768(2) 0.0200(5) Uani 1 1 d . . . . .
O8 O 0.4867(3) 0.37945(15) 0.3273(3) 0.0229(5) Uani 1 1 d . . . . .
O7 O 0.3481(3) 0.37757(15) 0.1062(3) 0.0233(5) Uani 1 1 d . . . . .
O9 O 0.5583(4) 0.29363(18) 0.1669(3) 0.0377(7) Uani 1 1 d . . . . .
O4 O -0.0843(2) 0.50890(13) 0.2391(2) 0.0196(5) Uani 1 1 d . . . . .
O6 O -0.2164(2) 0.50759(14) 0.4148(3) 0.0237(6) Uani 1 1 d . . . . .
O5 O 0.0437(2) 0.49831(18) 0.4621(2) 0.0175(6) Uani 1 1 d . . . . .
O10 O 0.4976(2) 0.55345(14) 0.2354(3) 0.0195(5) Uani 1 1 d . . . . .
H10O H 0.585508 0.529816 0.272028 0.029 Uiso 1 1 calc R U . . .
N1 N 0.1181(4) 0.3311(2) 0.3194(4) 0.0168(7) Uani 1 1 d . . . . .
N2 N 0.3237(3) 0.41042(16) 0.5504(3) 0.0140(5) Uani 1 1 d . . . . .
N3 N 0.3873(3) 0.57703(16) 0.5127(3) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.1641(4) 0.65455(19) 0.3002(4) 0.0164(7) Uani 1 1 d . . . . .
N5 N 0.1180(3) 0.4976(2) -0.0438(3) 0.0146(6) Uani 1 1 d . . . . .
N6 N 0.4687(4) 0.34926(19) 0.1993(4) 0.0228(7) Uani 1 1 d . . . . .
N7 N -0.0887(3) 0.50497(14) 0.3713(3) 0.0165(6) Uani 1 1 d . . . . .
C1 C 0.0134(5) 0.2907(2) 0.2146(5) 0.0197(9) Uani 1 1 d . . . . .
H1 H -0.029940 0.321378 0.127657 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0351(5) 0.2062(2) 0.2265(5) 0.0212(8) Uani 1 1 d . . . . .
H2 H -0.110603 0.180129 0.149782 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0280(4) 0.1608(2) 0.3509(4) 0.0221(8) Uani 1 1 d . . . . .
H3 H -0.001050 0.102364 0.361248 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1349(4) 0.2023(2) 0.4610(4) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.179917 0.172577 0.548503 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1760(4) 0.2875(2) 0.4426(4) 0.0164(7) Uani 1 1 d . . . . .
C6 C 0.2792(4) 0.33361(19) 0.5643(4) 0.0168(6) Uani 1 1 d . . . . .
H6 H 0.313106 0.305124 0.655213 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4123(3) 0.45748(18) 0.6798(3) 0.0139(6) Uani 1 1 d . . . . .
H7 H 0.330280 0.483451 0.729434 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5233(4) 0.4021(2) 0.7930(4) 0.0199(7) Uani 1 1 d . . . . .
H8A H 0.599266 0.370452 0.745088 0.024 Uiso 1 1 calc R U . . .
H8B H 0.458410 0.359251 0.833726 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6182(4) 0.4574(2) 0.9173(4) 0.0232(7) Uani 1 1 d . . . . .
H9A H 0.543416 0.481628 0.974980 0.028 Uiso 1 1 calc R U . . .
H9B H 0.696823 0.420697 0.982794 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7065(4) 0.5305(2) 0.8598(4) 0.0232(7) Uani 1 1 d . . . . .
H10A H 0.788256 0.506528 0.809455 0.028 Uiso 1 1 calc R U . . .
H10B H 0.762347 0.566258 0.942244 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5888(4) 0.5859(2) 0.7542(4) 0.0178(7) Uani 1 1 d . . . . .
H11A H 0.509111 0.611418 0.805351 0.021 Uiso 1 1 calc R U . . .
H11B H 0.647405 0.633492 0.717860 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5030(3) 0.53190(18) 0.6266(3) 0.0145(6) Uani 1 1 d . . . . .
H12 H 0.587043 0.506256 0.579044 0.017 Uiso 1 1 calc R U . . .
C13 C 0.3566(4) 0.65680(19) 0.5278(4) 0.0164(6) Uani 1 1 d . . . . .
H13 H 0.411103 0.687336 0.611288 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2370(4) 0.7014(2) 0.4162(4) 0.0162(7) Uani 1 1 d . . . . .
C15 C 0.2030(4) 0.7880(2) 0.4351(4) 0.0193(7) Uani 1 1 d . . . . .
H15 H 0.257355 0.818826 0.518290 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0880(4) 0.8280(2) 0.3297(4) 0.0214(8) Uani 1 1 d . . . . .
H16 H 0.061903 0.886905 0.339347 0.026 Uiso 1 1 calc R U . . .
C17 C 0.0126(5) 0.7812(2) 0.2116(5) 0.0224(9) Uani 1 1 d . . . . .
H17 H -0.067335 0.807246 0.138555 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0537(5) 0.6949(3) 0.1990(5) 0.0198(9) Uani 1 1 d . . . . .
H18 H 0.001624 0.663469 0.115603 0.024 Uiso 1 1 calc R U . . .
C19 C 0.5276(5) 0.6361(3) 0.1761(5) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.446741 0.647106 0.087131 0.042 Uiso 1 1 calc R U . . .
H19B H 0.634833 0.636215 0.152829 0.042 Uiso 1 1 calc R U . . .
H19C H 0.521742 0.681231 0.247911 0.042 Uiso 1 1 calc R U . . .


_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
Ce1 O10 2.555(2) . ?
Ce1 O2 2.583(2) . ?
Ce1 O5 2.601(2) . ?
Ce1 O8 2.625(2) . ?
Ce1 O7 2.656(2) . ?
Ce1 N1 2.657(3) . ?
Ce1 N3 2.657(3) . ?
Ce1 O1 2.684(2) . ?
Ce1 N2 2.706(3) . ?
Ce1 N4 2.721(3) . ?
Ce1 O4 2.733(2) . ?
O1 N5 1.259(3) . ?
O2 N5 1.276(3) . ?
O3 N5 1.223(3) . ?
O8 N6 1.267(4) . ?
O7 N6 1.279(4) . ?
O9 N6 1.231(4) . ?
O4 N7 1.248(3) . ?
O6 N7 1.237(3) . ?
O5 N7 1.268(3) . ?
O10 C19 1.443(4) . ?
O10 H10O 0.8400 . ?
N1 C1 1.339(5) . ?
N1 C5 1.342(5) . ?
N2 C6 1.266(4) . ?
N2 C7 1.482(4) . ?
N3 C13 1.280(4) . ?
N3 C12 1.472(4) . ?
N4 C18 1.344(5) . ?
N4 C14 1.348(5) . ?
C1 C2 1.387(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.529(4) . ?
C7 C8 1.531(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.536(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C13 C14 1.473(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
O10 Ce1 O2 66.64(7) . . ?
O10 Ce1 O5 140.42(8) . . ?
O2 Ce1 O5 125.71(7) . . ?
O10 Ce1 O8 66.57(7) . . ?
O2 Ce1 O8 110.44(8) . . ?
O5 Ce1 O8 123.36(8) . . ?
O10 Ce1 O7 74.30(7) . . ?
O2 Ce1 O7 71.36(7) . . ?
O5 Ce1 O7 143.37(8) . . ?
O8 Ce1 O7 48.34(7) . . ?
O10 Ce1 N1 140.14(8) . . ?
O2 Ce1 N1 121.35(9) . . ?
O5 Ce1 N1 70.81(9) . . ?
O8 Ce1 N1 74.84(8) . . ?
O7 Ce1 N1 72.84(9) . . ?
O10 Ce1 N3 69.24(8) . . ?
O2 Ce1 N3 117.45(7) . . ?
O5 Ce1 N3 72.59(8) . . ?
O8 Ce1 N3 89.20(8) . . ?
O7 Ce1 N3 132.76(8) . . ?
N1 Ce1 N3 121.04(9) . . ?
O10 Ce1 O1 107.75(7) . . ?
O2 Ce1 O1 48.35(6) . . ?
O5 Ce1 O1 104.99(6) . . ?
O8 Ce1 O1 106.68(7) . . ?
O7 Ce1 O1 59.58(7) . . ?
N1 Ce1 O1 73.61(8) . . ?
N3 Ce1 O1 161.40(7) . . ?
O10 Ce1 N2 105.87(7) . . ?
O2 Ce1 N2 172.03(8) . . ?
O5 Ce1 N2 61.67(8) . . ?
O8 Ce1 N2 62.79(8) . . ?
O7 Ce1 N2 104.52(8) . . ?
N1 Ce1 N2 62.30(9) . . ?
N3 Ce1 N2 59.99(8) . . ?
O1 Ce1 N2 135.90(7) . . ?
O10 Ce1 N4 80.31(8) . . ?
O2 Ce1 N4 69.67(9) . . ?
O5 Ce1 N4 72.37(9) . . ?
O8 Ce1 N4 142.06(8) . . ?
O7 Ce1 N4 139.42(9) . . ?
N1 Ce1 N4 139.44(10) . . ?
N3 Ce1 N4 61.03(9) . . ?
O1 Ce1 N4 100.47(8) . . ?
N2 Ce1 N4 112.66(9) . . ?
O10 Ce1 O4 142.29(7) . . ?
O2 Ce1 O4 82.60(7) . . ?
O5 Ce1 O4 47.56(6) . . ?
O8 Ce1 O4 148.95(7) . . ?
O7 Ce1 O4 117.04(7) . . ?
N1 Ce1 O4 74.38(8) . . ?
N3 Ce1 O4 110.18(7) . . ?
O1 Ce1 O4 60.26(7) . . ?
N2 Ce1 O4 105.36(7) . . ?
N4 Ce1 O4 68.45(8) . . ?
N5 O1 Ce1 94.12(16) . . ?
N5 O2 Ce1 98.50(17) . . ?
N6 O8 Ce1 98.63(19) . . ?
N6 O7 Ce1 96.8(2) . . ?
N7 O4 Ce1 94.30(15) . . ?
N7 O5 Ce1 100.18(17) . . ?
C19 O10 Ce1 131.7(2) . . ?
C19 O10 H10O 109.5 . . ?
Ce1 O10 H10O 117.8 . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Ce1 123.5(3) . . ?
C5 N1 Ce1 118.5(2) . . ?
C6 N2 C7 119.5(3) . . ?
C6 N2 Ce1 118.2(2) . . ?
C7 N2 Ce1 122.24(18) . . ?
C13 N3 C12 120.1(3) . . ?
C13 N3 Ce1 122.4(2) . . ?
C12 N3 Ce1 117.43(17) . . ?
C18 N4 C14 117.1(3) . . ?
C18 N4 Ce1 123.6(3) . . ?
C14 N4 Ce1 119.4(2) . . ?
O3 N5 O1 121.9(3) . . ?
O3 N5 O2 121.3(3) . . ?
O1 N5 O2 116.8(3) . . ?
O9 N6 O8 122.2(3) . . ?
O9 N6 O7 121.6(3) . . ?
O8 N6 O7 116.2(3) . . ?
O6 N7 O4 122.3(2) . . ?
O6 N7 O5 120.0(3) . . ?
O4 N7 O5 117.8(2) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 118.3(3) . . ?
C4 C5 C6 119.5(3) . . ?
N2 C6 C5 121.4(3) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N2 C7 C12 108.2(3) . . ?
N2 C7 C8 115.3(2) . . ?
C12 C7 C8 111.7(2) . . ?
N2 C7 H7 107.1 . . ?
C12 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C7 C8 C9 111.3(3) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 111.7(3) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 110.3(3) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.1(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 116.7(2) . . ?
N3 C12 C7 106.8(2) . . ?
C11 C12 C7 110.8(3) . . ?
N3 C12 H12 107.4 . . ?
C11 C12 H12 107.4 . . ?
C7 C12 H12 107.4 . . ?
N3 C13 C14 120.3(3) . . ?
N3 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N4 C14 C15 123.4(3) . . ?
N4 C14 C13 117.0(3) . . ?
C15 C14 C13 119.7(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 C17 122.6(4) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O10 C19 H19A 109.5 . . ?
O10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06YB50_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2043146'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Unitat de Difraccio de RX Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB)
Spain
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Dy N7 O9, C H4 O'
_chemical_formula_sum            'C19 H24 Dy N7 O20'
_chemical_formula_weight         672.95

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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5045(8)
_cell_length_b                   11.4086(12)
_cell_length_c                   11.6637(11)
_cell_angle_alpha                108.073(3)
_cell_angle_beta                 90.811(3)
_cell_angle_gamma                92.020(4)
_cell_volume                     1201.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      30.36

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    3.180
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43858
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7383
_reflns_number_gt                6214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.9119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7383
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.75064(2) 0.68250(2) 0.28478(2) 0.01684(7) Uani 1 1 d . . . . .
O2 O 0.8776(5) 0.8875(4) 0.3392(4) 0.0392(9) Uani 1 1 d . . . . .
O3 O 0.8898(5) 1.0082(4) 0.2302(5) 0.0613(14) Uani 1 1 d . . . . .
O1 O 0.7449(4) 0.8481(4) 0.1819(4) 0.0395(9) Uani 1 1 d . . . . .
O7 O 0.9484(3) 0.6677(3) 0.1493(3) 0.0254(7) Uani 1 1 d . . . . .
O8 O 0.7508(4) 0.5946(4) 0.0623(3) 0.0313(8) Uani 1 1 d . . . . .
O6 O 0.9325(5) 0.6031(4) -0.0464(3) 0.0383(9) Uani 1 1 d . . . . .
O5 O 0.6411(4) 0.6209(3) 0.4481(3) 0.0293(8) Uani 1 1 d . . . . .
O4 O 0.7014(4) 0.8127(3) 0.4884(3) 0.0281(7) Uani 1 1 d . . . . .
O9 O 0.5711(4) 0.7531(4) 0.6129(3) 0.0428(11) Uani 1 1 d . . . . .
N4 N 0.9769(4) 0.6628(4) 0.3969(3) 0.0218(8) Uani 1 1 d . . . . .
N3 N 0.8205(4) 0.4680(4) 0.2517(4) 0.0317(10) Uani 1 1 d . . . . .
N2 N 0.5608(4) 0.5197(4) 0.1989(4) 0.0283(9) Uani 1 1 d . . . . .
N1 N 0.5029(4) 0.7599(4) 0.2788(4) 0.0218(8) Uani 1 1 d . . . . .
N5 N 0.8405(4) 0.9179(4) 0.2568(5) 0.0338(11) Uani 1 1 d . . . . .
N6 N 0.8788(4) 0.6224(4) 0.0518(4) 0.0231(8) Uani 1 1 d . . . . .
N7 N 0.6372(4) 0.7295(4) 0.5206(3) 0.0254(9) Uani 1 1 d . . . . .
C1 C 1.0572(5) 0.7561(5) 0.4695(4) 0.0258(10) Uani 1 1 d . . . . .
H1 H 1.020709 0.836269 0.494552 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1911(5) 0.7405(5) 0.5096(5) 0.0323(12) Uani 1 1 d . . . . .
H2 H 1.244705 0.809031 0.560984 0.039 Uiso 1 1 calc R U . . .
C3 C 1.2459(5) 0.6248(5) 0.4743(4) 0.0307(11) Uani 1 1 d . . . . .
H3 H 1.338218 0.612544 0.499561 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1632(5) 0.5267(5) 0.4010(4) 0.0259(10) Uani 1 1 d . . . . .
H4 H 1.197281 0.445578 0.375998 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0302(5) 0.5492(4) 0.3652(4) 0.0217(9) Uani 1 1 d . . . . .
C6 C 0.9400(5) 0.4465(5) 0.2900(4) 0.0245(9) Uani 1 1 d . . . . .
H6 H 0.970428 0.364288 0.269992 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4871(5) 0.2932(4) 0.1019(5) 0.0246(7) Uani 1 1 d . . . . .
H11A H 0.400561 0.281949 0.144295 0.07(2) Uiso 1 1 calc R . . A 1
H11B H 0.459803 0.329633 0.038516 0.08(3) Uiso 1 1 calc R . . A 1
C13 C 0.4350(4) 0.5472(4) 0.1831(4) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.365232 0.484542 0.146526 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3996(4) 0.6774(4) 0.2225(4) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.2649(5) 0.7105(4) 0.2044(4) 0.0224(9) Uani 1 1 d . . . . .
H15 H 0.194908 0.649844 0.163377 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2337(5) 0.8337(5) 0.2474(5) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.141714 0.859195 0.236546 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3374(5) 0.9185(5) 0.3058(5) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.318274 1.003626 0.336585 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4709(5) 0.8781(4) 0.3193(5) 0.0269(10) Uani 1 1 d . . . . .
H18 H 0.542549 0.937407 0.359218 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7061(10) 0.3636(8) 0.2207(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H7 H 0.692162 0.347950 0.299613 0.030 Uiso 0.5 1 calc R U P B 1
C8 C 0.7861(13) 0.2371(12) 0.1389(11) 0.0246(7) Uani 0.5 1 d . . P B 1
H8A H 0.859605 0.261325 0.090340 0.030 Uiso 0.5 1 calc R U P B 1
H8AB H 0.832859 0.198931 0.193980 0.030 Uiso 0.5 1 calc R U P B 1
C9 C 0.6847(10) 0.1444(8) 0.0565(9) 0.0246(7) Uani 0.5 1 d . . P B 1
H9 H 0.725359 0.121316 -0.024819 0.030 Uiso 0.5 1 calc R U P B 1
H9A H 0.685070 0.069738 0.082672 0.030 Uiso 0.5 1 calc R U P B 1
C10 C 0.5445(10) 0.1686(8) 0.0422(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H10 H 0.487215 0.108216 0.068968 0.030 Uiso 0.5 1 calc R U P B 1
H10A H 0.525433 0.149157 -0.045540 0.030 Uiso 0.5 1 calc R U P B 1
C12 C 0.5905(10) 0.3871(8) 0.1945(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H12 H 0.542681 0.386741 0.270235 0.030 Uiso 0.5 1 calc R U P B 1
C7' C 0.7410(10) 0.3680(8) 0.1531(9) 0.0234(9) Uani 0.5 1 d . . P B 2
H7' H 0.790762 0.367815 0.078093 0.028 Uiso 0.5 1 calc R U P B 2
C8' C 0.7668(13) 0.2363(12) 0.1639(11) 0.0234(9) Uani 0.5 1 d . . P B 2
H8'A H 0.847646 0.202613 0.113253 0.028 Uiso 0.5 1 calc R U P B 2
H8'B H 0.795388 0.246808 0.248571 0.028 Uiso 0.5 1 calc R U P B 2
C9' C 0.6447(10) 0.1391(8) 0.1287(9) 0.0234(9) Uani 0.5 1 d . . P B 2
H9' H 0.678261 0.069213 0.062142 0.028 Uiso 0.5 1 calc R U P B 2
H9B H 0.631296 0.108132 0.198398 0.028 Uiso 0.5 1 calc R U P B 2
C10' C 0.5343(10) 0.1597(8) 0.0992(10) 0.0234(9) Uani 0.5 1 d . . P B 2
H10' H 0.466436 0.130194 0.148796 0.028 Uiso 0.5 1 calc R U P B 2
H10B H 0.518379 0.105589 0.015125 0.028 Uiso 0.5 1 calc R U P B 2
C12' C 0.6077(10) 0.3938(8) 0.1316(10) 0.0234(9) Uani 0.5 1 d . . P B 2
H12' H 0.618823 0.403705 0.049939 0.028 Uiso 0.5 1 calc R U P B 2
O2W O 1.1118(5) 1.1894(5) 0.2647(6) 0.0666(15) Uani 1 1 d . . . . .
H1OW H 1.059450 1.139967 0.286729 0.080 Uiso 1 1 calc R U . . .
C1W C 1.1541(8) 1.1326(8) 0.1466(9) 0.068(2) Uani 1 1 d . . . . .
H1WA H 1.080432 1.072668 0.102537 0.102 Uiso 1 1 calc R U . . .
H1WB H 1.241538 1.090087 0.148528 0.102 Uiso 1 1 calc R U . . .
H1WC H 1.170045 1.195236 0.106144 0.102 Uiso 1 1 calc R U . . .


_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
Dy1 O4 2.441(3) . ?
Dy1 O7 2.450(3) . ?
Dy1 O5 2.458(3) . ?
Dy1 N3 2.473(4) . ?
Dy1 O8 2.475(4) . ?
Dy1 O2 2.488(4) . ?
Dy1 N2 2.504(4) . ?
Dy1 O1 2.534(4) . ?
Dy1 N1 2.551(4) . ?
Dy1 N4 2.554(4) . ?
Dy1 N7 2.868(4) . ?
Dy1 N6 2.887(4) . ?
O2 N5 1.173(6) . ?
O3 N5 1.242(6) . ?
O1 N5 1.310(6) . ?
O7 N6 1.260(5) . ?
O8 N6 1.264(5) . ?
O6 N6 1.220(5) . ?
O5 N7 1.267(5) . ?
O4 N7 1.265(5) . ?
O9 N7 1.215(5) . ?
N4 C1 1.340(6) . ?
N4 C5 1.352(6) . ?
N3 C6 1.274(6) . ?
N3 C7' 1.515(10) . ?
N3 C7 1.537(10) . ?
N2 C13 1.273(6) . ?
N2 C12' 1.495(10) . ?
N2 C12 1.534(10) . ?
N1 C18 1.331(6) . ?
N1 C14 1.347(6) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.465(6) . ?
C6 H6 0.9500 . ?
C11 C10 1.502(10) . ?
C11 C12' 1.549(10) . ?
C11 C12 1.567(10) . ?
C11 C10' 1.594(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.464(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C7 C12 1.198(13) . ?
C7 C8 1.677(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.498(16) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.389(13) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C12 H12 1.0000 . ?
C7' C12' 1.349(13) . ?
C7' C8' 1.573(16) . ?
C7' H7' 1.0000 . ?
C8' C9' 1.536(15) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.154(13) . ?
C9' H9' 0.9900 . ?
C9' H9B 0.9900 . ?
C10' H10' 0.9900 . ?
C10' H10B 0.9900 . ?
C12' H12' 1.0000 . ?
O2W C1W 1.400(10) . ?
O2W H1OW 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?

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
O4 Dy1 O7 134.71(11) . . ?
O4 Dy1 O5 51.94(11) . . ?
O7 Dy1 O5 148.37(12) . . ?
O4 Dy1 N3 119.60(15) . . ?
O7 Dy1 N3 78.14(14) . . ?
O5 Dy1 N3 75.16(14) . . ?
O4 Dy1 O8 162.22(13) . . ?
O7 Dy1 O8 51.42(11) . . ?
O5 Dy1 O8 134.84(12) . . ?
N3 Dy1 O8 76.64(15) . . ?
O4 Dy1 O2 67.31(12) . . ?
O7 Dy1 O2 71.73(12) . . ?
O5 Dy1 O2 117.68(12) . . ?
N3 Dy1 O2 135.08(14) . . ?
O8 Dy1 O2 107.24(13) . . ?
O4 Dy1 N2 112.58(13) . . ?
O7 Dy1 N2 112.62(13) . . ?
O5 Dy1 N2 70.29(14) . . ?
N3 Dy1 N2 64.77(13) . . ?
O8 Dy1 N2 65.98(13) . . ?
O2 Dy1 N2 158.75(15) . . ?
O4 Dy1 O1 97.70(13) . . ?
O7 Dy1 O1 68.82(12) . . ?
O5 Dy1 O1 141.61(13) . . ?
N3 Dy1 O1 141.71(15) . . ?
O8 Dy1 O1 67.87(13) . . ?
O2 Dy1 O1 50.20(14) . . ?
N2 Dy1 O1 110.58(14) . . ?
O4 Dy1 N1 72.76(12) . . ?
O7 Dy1 N1 131.73(12) . . ?
O5 Dy1 N1 78.99(13) . . ?
N3 Dy1 N1 127.97(13) . . ?
O8 Dy1 N1 91.71(12) . . ?
O2 Dy1 N1 96.91(14) . . ?
N2 Dy1 N1 64.22(12) . . ?
O1 Dy1 N1 68.53(12) . . ?
O4 Dy1 N4 79.38(12) . . ?
O7 Dy1 N4 71.22(11) . . ?
O5 Dy1 N4 82.36(12) . . ?
N3 Dy1 N4 65.38(13) . . ?
O8 Dy1 N4 116.14(12) . . ?
O2 Dy1 N4 73.69(14) . . ?
N2 Dy1 N4 127.56(13) . . ?
O1 Dy1 N4 118.28(13) . . ?
N1 Dy1 N4 152.06(12) . . ?
O4 Dy1 N7 26.02(11) . . ?
O7 Dy1 N7 151.88(11) . . ?
O5 Dy1 N7 26.09(11) . . ?
N3 Dy1 N7 98.72(15) . . ?
O8 Dy1 N7 155.67(11) . . ?
O2 Dy1 N7 92.99(12) . . ?
N2 Dy1 N7 90.29(13) . . ?
O1 Dy1 N7 119.54(13) . . ?
N1 Dy1 N7 72.11(12) . . ?
N4 Dy1 N7 82.00(12) . . ?
O4 Dy1 N6 155.64(11) . . ?
O7 Dy1 N6 25.68(11) . . ?
O5 Dy1 N6 151.19(11) . . ?
N3 Dy1 N6 77.49(14) . . ?
O8 Dy1 N6 25.83(11) . . ?
O2 Dy1 N6 88.33(12) . . ?
N2 Dy1 N6 89.97(13) . . ?
O1 Dy1 N6 64.32(13) . . ?
N1 Dy1 N6 111.84(12) . . ?
N4 Dy1 N6 94.42(12) . . ?
N7 Dy1 N6 175.67(12) . . ?
N5 O2 Dy1 98.6(3) . . ?
N5 O1 Dy1 92.6(3) . . ?
N6 O7 Dy1 96.9(2) . . ?
N6 O8 Dy1 95.6(3) . . ?
N7 O5 Dy1 95.3(3) . . ?
N7 O4 Dy1 96.2(2) . . ?
C1 N4 C5 117.3(4) . . ?
C1 N4 Dy1 126.2(3) . . ?
C5 N4 Dy1 115.8(3) . . ?
C6 N3 C7' 119.8(5) . . ?
C6 N3 C7 117.9(5) . . ?
C6 N3 Dy1 120.5(3) . . ?
C7' N3 Dy1 116.9(4) . . ?
C7 N3 Dy1 119.1(4) . . ?
C13 N2 C12' 119.1(5) . . ?
C13 N2 C12 119.2(5) . . ?
C13 N2 Dy1 121.6(3) . . ?
C12' N2 Dy1 116.6(4) . . ?
C12 N2 Dy1 117.6(4) . . ?
C18 N1 C14 117.5(4) . . ?
C18 N1 Dy1 124.3(3) . . ?
C14 N1 Dy1 118.0(3) . . ?
O2 N5 O3 125.3(5) . . ?
O2 N5 O1 118.1(4) . . ?
O3 N5 O1 116.5(5) . . ?
O2 N5 Dy1 57.8(3) . . ?
O3 N5 Dy1 170.5(4) . . ?
O1 N5 Dy1 60.6(2) . . ?
O6 N6 O7 122.2(4) . . ?
O6 N6 O8 122.1(4) . . ?
O7 N6 O8 115.7(4) . . ?
O6 N6 Dy1 176.7(3) . . ?
O7 N6 Dy1 57.4(2) . . ?
O8 N6 Dy1 58.6(2) . . ?
O9 N7 O4 122.0(4) . . ?
O9 N7 O5 122.1(4) . . ?
O4 N7 O5 115.9(4) . . ?
O9 N7 Dy1 170.4(4) . . ?
O4 N7 Dy1 57.8(2) . . ?
O5 N7 Dy1 58.6(2) . . ?
N4 C1 C2 122.8(5) . . ?
N4 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.5(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N4 C5 C4 123.1(4) . . ?
N4 C5 C6 117.2(4) . . ?
C4 C5 C6 119.6(5) . . ?
N3 C6 C5 119.6(4) . . ?
N3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C10 C11 C12 115.2(6) . . ?
C12' C11 C10' 114.6(6) . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C13 C14 118.8(4) . . ?
N2 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N1 C14 C15 123.0(4) . . ?
N1 C14 C13 116.8(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 123.0(5) . . ?
N1 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C12 C7 N3 117.7(8) . . ?
C12 C7 C8 121.9(10) . . ?
N3 C7 C8 105.5(7) . . ?
C12 C7 H7 103.0 . . ?
N3 C7 H7 103.0 . . ?
C8 C7 H7 103.0 . . ?
C9 C8 C7 112.1(9) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8AB 109.2 . . ?
C7 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
C10 C9 C8 122.5(9) . . ?
C10 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
C10 C9 H9A 106.7 . . ?
C8 C9 H9A 106.7 . . ?
H9 C9 H9A 106.6 . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 106.9 . . ?
C11 C10 H10 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C11 C10 H10A 106.9 . . ?
H10 C10 H10A 106.7 . . ?
C7 C12 N2 119.3(8) . . ?
C7 C12 C11 124.3(8) . . ?
N2 C12 C11 110.4(7) . . ?
C7 C12 H12 98.2 . . ?
N2 C12 H12 98.2 . . ?
C11 C12 H12 98.2 . . ?
C12' C7' N3 114.9(8) . . ?
C12' C7' C8' 117.5(9) . . ?
N3 C7' C8' 111.4(8) . . ?
C12' C7' H7' 103.7 . . ?
N3 C7' H7' 103.7 . . ?
C8' C7' H7' 103.7 . . ?
C9' C8' C7' 118.0(10) . . ?
C9' C8' H8'A 107.8 . . ?
C7' C8' H8'A 107.8 . . ?
C9' C8' H8'B 107.8 . . ?
C7' C8' H8'B 107.8 . . ?
H8'A C8' H8'B 107.1 . . ?
C10' C9' C8' 123.0(10) . . ?
C10' C9' H9' 106.6 . . ?
C8' C9' H9' 106.6 . . ?
C10' C9' H9B 106.6 . . ?
C8' C9' H9B 106.6 . . ?
H9' C9' H9B 106.5 . . ?
C9' C10' C11 124.3(9) . . ?
C9' C10' H10' 106.2 . . ?
C11 C10' H10' 106.2 . . ?
C9' C10' H10B 106.2 . . ?
C11 C10' H10B 106.2 . . ?
H10' C10' H10B 106.4 . . ?
C7' C12' N2 116.9(8) . . ?
C7' C12' C11 121.6(8) . . ?
N2 C12' C11 113.5(6) . . ?
C7' C12' H12' 99.5 . . ?
N2 C12' H12' 99.5 . . ?
C11 C12' H12' 99.5 . . ?
C1W O2W H1OW 109.5 . . ?
O2W C1W H1WA 109.5 . . ?
O2W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O2W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?

_refine_diff_density_max         2.757
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.211


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06YB31_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2043145'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Unitat de Difraccio de RX Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB)
Spain
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Gd N7 O9, C H4 O'
_chemical_formula_sum            'C19 H24 Gd N7 O10'
_chemical_formula_weight         667.70

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.5580(9)
_cell_length_b                   11.4587(10)
_cell_length_c                   11.6652(10)
_cell_angle_alpha                108.182(3)
_cell_angle_beta                 90.985(3)
_cell_angle_gamma                91.903(3)
_cell_volume                     1212.63(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      30.62

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             662
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    2.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36000
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.612
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             13994
_reflns_number_gt                13669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.948

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.8069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         13994
_refine_ls_number_parameters     634
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1A Gd 0.24496(2) 0.59965(2) 0.28804(2) 0.01109(5) Uani 1 1 d . . . . .
O1A O 0.2366(5) 0.7723(4) 0.1948(4) 0.0238(4) Uani 1 1 d . . . . .
O2A O 0.3862(4) 0.8006(3) 0.3457(4) 0.0238(4) Uani 1 1 d . . . . .
O3A O 0.3761(3) 0.9366(3) 0.2483(3) 0.0238(4) Uani 1 1 d . . . . .
O4A O 0.1905(6) 0.7322(5) 0.4907(4) 0.0227(10) Uani 1 1 d . . . . .
O5A O 0.1434(5) 0.5390(5) 0.4579(4) 0.0216(9) Uani 1 1 d . . . . .
O6A O 0.0610(7) 0.6717(8) 0.6166(6) 0.0358(16) Uani 1 1 d . . . . .
O7A O 0.4393(5) 0.5863(4) 0.1467(4) 0.0160(8) Uani 1 1 d . . . . .
O8A O 0.2400(5) 0.5109(4) 0.0651(4) 0.0177(8) Uani 1 1 d . . . . .
O9A O 0.4164(8) 0.5152(7) -0.0498(6) 0.0301(13) Uani 1 1 d . . . . .
N1A N -0.0057(6) 0.6731(5) 0.2781(5) 0.0159(10) Uani 1 1 d . . . . .
N2A N 0.0501(5) 0.4324(4) 0.2133(4) 0.0137(8) Uani 1 1 d . . . . .
N3A N 0.3226(5) 0.3833(4) 0.2402(4) 0.0136(8) Uani 1 1 d . . . . .
N4A N 0.4758(6) 0.5741(5) 0.3980(5) 0.0168(10) Uani 1 1 d . . . . .
N5A N 0.3341(6) 0.8358(5) 0.2557(5) 0.0238(4) Uani 1 1 d . . . . .
N6A N 0.1288(7) 0.6486(7) 0.5257(6) 0.0206(14) Uani 1 1 d . . . . .
N7A N 0.3665(7) 0.5384(6) 0.0511(6) 0.0154(11) Uani 1 1 d . . . . .
C1A C -0.0416(7) 0.7919(6) 0.3155(6) 0.0197(12) Uani 1 1 d . . . . .
H1A H 0.028163 0.852517 0.355807 0.024 Uiso 1 1 calc R U . . .
C2A C -0.1741(7) 0.8308(7) 0.2985(7) 0.0238(13) Uani 1 1 d . . . . .
H2A H -0.194256 0.915522 0.326379 0.029 Uiso 1 1 calc R U . . .
C3A C -0.2770(6) 0.7419(6) 0.2393(6) 0.0205(12) Uani 1 1 d . . . . .
H3A H -0.368761 0.765416 0.226026 0.025 Uiso 1 1 calc R U . . .
C4A C -0.2441(6) 0.6193(6) 0.2001(6) 0.0172(12) Uani 1 1 d . . . . .
H4A H -0.312685 0.557630 0.159757 0.021 Uiso 1 1 calc R U . . .
C5A C -0.1091(6) 0.5882(6) 0.2207(5) 0.0142(11) Uani 1 1 d . . . . .
C6A C -0.0722(6) 0.4577(5) 0.1880(5) 0.0132(10) Uani 1 1 d . . . . .
H6A H -0.139135 0.394058 0.148583 0.016 Uiso 1 1 calc R U . . .
C7A C 0.0833(3) 0.3020(3) 0.1968(3) 0.0151(6) Uani 1 1 d . . . . .
H7A H 0.078953 0.289359 0.277723 0.018 Uiso 1 1 calc R U . . .
C8A C -0.0171(7) 0.2060(6) 0.1111(7) 0.0246(13) Uani 1 1 d . . . . .
H8AA H -0.018906 0.218608 0.030870 0.030 Uiso 1 1 calc R U . . .
H8AB H -0.112969 0.216283 0.142602 0.030 Uiso 1 1 calc R U . . .
C9A C 0.0286(4) 0.0754(4) 0.0980(5) 0.0248(8) Uani 1 1 d . . . . .
H9AA H 0.020527 0.059933 0.176587 0.030 Uiso 1 1 calc R U . . .
H9AB H -0.034482 0.015095 0.038672 0.030 Uiso 1 1 calc R U . . .
C10A C 0.1790(4) 0.0579(3) 0.0568(4) 0.0206(7) Uani 1 1 d . . . . .
H10C H 0.206802 -0.025666 0.053048 0.025 Uiso 1 1 calc R U . . .
H10D H 0.184979 0.065108 -0.025405 0.025 Uiso 1 1 calc R U . . .
C11A C 0.2788(6) 0.1518(5) 0.1412(5) 0.0166(10) Uani 1 1 d . . . . .
H11C H 0.374472 0.140684 0.109293 0.020 Uiso 1 1 calc R U . . .
H11D H 0.280593 0.138712 0.221152 0.020 Uiso 1 1 calc R U . . .
C12A C 0.2354(3) 0.2836(3) 0.1555(3) 0.0125(5) Uani 1 1 d . . . . .
H12A H 0.239634 0.295431 0.074271 0.015 Uiso 1 1 calc R U . . .
C13A C 0.4381(6) 0.3597(6) 0.2829(5) 0.0148(10) Uani 1 1 d . . . . .
H13A H 0.466987 0.277385 0.262549 0.018 Uiso 1 1 calc R U . . .
C14A C 0.5260(7) 0.4598(6) 0.3634(6) 0.0163(11) Uani 1 1 d . . . . .
C15A C 0.6587(7) 0.4361(7) 0.3997(6) 0.0183(12) Uani 1 1 d . . . . .
H15A H 0.691069 0.354802 0.374381 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6901(8) 0.6491(8) 0.5084(6) 0.0266(15) Uani 1 1 d . . . . .
H16A H 0.745257 0.716918 0.558586 0.032 Uiso 1 1 calc R U . . .
C17A C 0.5536(7) 0.6657(7) 0.4689(6) 0.0202(13) Uani 1 1 d . . . . .
H17A H 0.517142 0.745572 0.494535 0.024 Uiso 1 1 calc R U . . .
C18A C 0.7422(7) 0.5308(7) 0.4720(6) 0.0244(14) Uani 1 1 d . . . . .
H18A H 0.833439 0.516567 0.496882 0.029 Uiso 1 1 calc R U . . .
Gd1B Gd 0.74320(2) 0.23120(2) 0.71573(2) 0.01155(5) Uani 1 1 d . . . . .
O1B O 0.7452(5) 0.0672(4) 0.8207(5) 0.0324(5) Uani 1 1 d . . . . .
O2B O 0.6182(4) 0.0201(4) 0.6606(5) 0.0324(5) Uani 1 1 d . . . . .
O3B O 0.5895(3) -0.0832(3) 0.7843(4) 0.0324(5) Uani 1 1 d . . . . .
O4B O 0.7933(5) 0.0982(5) 0.5095(4) 0.0215(10) Uani 1 1 d . . . . .
O5B O 0.8624(5) 0.2895(5) 0.5522(4) 0.0204(8) Uani 1 1 d . . . . .
O6B O 0.9310(8) 0.1532(7) 0.3889(7) 0.0394(17) Uani 1 1 d . . . . .
O7B O 0.7378(5) 0.3196(5) 0.9434(4) 0.0251(11) Uani 1 1 d . . . . .
O8B O 0.5417(5) 0.2496(5) 0.8497(4) 0.0204(9) Uani 1 1 d . . . . .
O9B O 0.5525(7) 0.3115(7) 1.0465(6) 0.0285(12) Uani 1 1 d . . . . .
N1B N 0.9930(6) 0.1549(5) 0.7219(5) 0.0179(11) Uani 1 1 d . . . . .
N2B N 0.9282(5) 0.3957(4) 0.8146(4) 0.0149(8) Uani 1 1 d . . . . .
N3B N 0.6809(5) 0.4477(4) 0.7352(4) 0.0139(8) Uani 1 1 d . . . . .
N4B N 0.5173(5) 0.2506(5) 0.6008(5) 0.0149(10) Uani 1 1 d . . . . .
N5B N 0.6488(6) -0.0058(6) 0.7404(6) 0.0324(5) Uani 1 1 d . . . . .
N6B N 0.8631(8) 0.1802(7) 0.4803(6) 0.0209(14) Uani 1 1 d . . . . .
N7B N 0.6078(7) 0.2940(7) 0.9503(7) 0.0189(12) Uani 1 1 d . . . . .
C1B C 1.0246(7) 0.0373(6) 0.6798(7) 0.0224(13) Uani 1 1 d . . . . .
H1B H 0.953338 -0.022069 0.640160 0.027 Uiso 1 1 calc R U . . .
C2B C 1.1598(8) -0.0017(6) 0.6919(6) 0.0219(13) Uani 1 1 d . . . . .
H2B H 1.179760 -0.086216 0.660399 0.026 Uiso 1 1 calc R U . . .
C3B C 1.2623(7) 0.0824(6) 0.7492(6) 0.0212(12) Uani 1 1 d . . . . .
H3B H 1.354481 0.057566 0.758838 0.025 Uiso 1 1 calc R U . . .
C4B C 1.2293(7) 0.2062(6) 0.7938(6) 0.0172(12) Uani 1 1 d . . . . .
H4B H 1.298188 0.267259 0.835037 0.021 Uiso 1 1 calc R U . . .
C5B C 1.0930(6) 0.2377(6) 0.7763(5) 0.0137(11) Uani 1 1 d . . . . .
C6B C 1.0557(6) 0.3661(6) 0.8219(6) 0.0164(11) Uani 1 1 d . . . . .
H6B H 1.126062 0.428121 0.857112 0.020 Uiso 1 1 calc R U . . .
C7B C 0.8858(3) 0.5221(3) 0.8700(3) 0.0152(6) Uani 1 1 d . . . . .
H7B H 0.832833 0.524441 0.943825 0.018 Uiso 1 1 calc R U . . .
C8B C 1.0043(6) 0.6205(6) 0.9081(6) 0.0187(11) Uani 1 1 d . . . . .
H8BA H 1.066799 0.602410 0.968440 0.022 Uiso 1 1 calc R U . . .
H8BB H 1.060311 0.618824 0.837033 0.022 Uiso 1 1 calc R U . . .
C9B C 0.9469(4) 0.7481(4) 0.9620(4) 0.0227(8) Uani 1 1 d . . . . .
H9BA H 0.899509 0.752533 1.037961 0.027 Uiso 1 1 calc R U . . .
H9BB H 1.025410 0.810377 0.981578 0.027 Uiso 1 1 calc R U . . .
C10B C 0.8446(4) 0.7768(3) 0.8754(4) 0.0215(7) Uani 1 1 d . . . . .
H10A H 0.894471 0.781656 0.803211 0.026 Uiso 1 1 calc R U . . .
H10B H 0.804655 0.857789 0.914570 0.026 Uiso 1 1 calc R U . . .
C11B C 0.7254(6) 0.6778(5) 0.8363(5) 0.0193(11) Uani 1 1 d . . . . .
H11A H 0.669658 0.678211 0.907189 0.023 Uiso 1 1 calc R U . . .
H11B H 0.662563 0.696421 0.776453 0.023 Uiso 1 1 calc R U . . .
C12B C 0.7846(3) 0.5518(3) 0.7813(3) 0.0146(6) Uani 1 1 d . . . . .
H12B H 0.840518 0.555947 0.710949 0.018 Uiso 1 1 calc R U . . .
C13B C 0.5590(6) 0.4681(6) 0.7005(5) 0.0147(10) Uani 1 1 d . . . . .
H13B H 0.529595 0.550130 0.718163 0.018 Uiso 1 1 calc R U . . .
C14B C 0.4642(6) 0.3644(6) 0.6331(5) 0.0155(11) Uani 1 1 d . . . . .
C15B C 0.3314(7) 0.3886(7) 0.5977(6) 0.0218(13) Uani 1 1 d . . . . .
H15B H 0.298872 0.469876 0.621743 0.026 Uiso 1 1 calc R U . . .
C16B C 0.2469(7) 0.2898(7) 0.5256(6) 0.0229(13) Uani 1 1 d . . . . .
H16B H 0.154082 0.302169 0.502674 0.028 Uiso 1 1 calc R U . . .
C17B C 0.3003(7) 0.1756(7) 0.4889(6) 0.0218(13) Uani 1 1 d . . . . .
H17B H 0.246546 0.108034 0.436646 0.026 Uiso 1 1 calc R U . . .
C18B C 0.4335(7) 0.1586(6) 0.5284(6) 0.0212(13) Uani 1 1 d . . . . .
H18B H 0.467885 0.077881 0.503286 0.025 Uiso 1 1 calc R U . . .
O1W O 0.6126(6) 1.1032(5) 0.2518(5) 0.0402(12) Uani 1 1 d . . . . .
H1WO H 0.568240 1.057857 0.284092 0.048 Uiso 1 1 calc R U . . .
C1W C 0.6447(8) 1.0333(7) 0.1301(7) 0.0426(18) Uani 1 1 d . . . . .
H1WA H 0.562916 0.981118 0.091513 0.064 Uiso 1 1 calc R U . . .
H1WB H 0.724019 0.981720 0.131480 0.064 Uiso 1 1 calc R U . . .
H1WC H 0.668934 1.089603 0.084535 0.064 Uiso 1 1 calc R U . . .
O2W O 0.3820(6) 0.7197(6) 0.7203(5) 0.0389(12) Uani 1 1 d . . . . .
H2WO H 0.425681 0.776807 0.703452 0.047 Uiso 1 1 calc R U . . .
C2W C 0.3310(7) 0.7648(7) 0.8393(6) 0.0357(14) Uani 1 1 d . . . . .
H2WA H 0.240473 0.801788 0.836917 0.054 Uiso 1 1 calc R U . . .
H2WB H 0.397942 0.826843 0.890135 0.054 Uiso 1 1 calc R U . . .
H2WC H 0.319446 0.696681 0.872878 0.054 Uiso 1 1 calc R U . . .


_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
Gd1A O4A 2.454(5) . ?
Gd1A O8A 2.479(5) . ?
Gd1A O7A 2.481(4) . ?
Gd1A O5A 2.496(5) . ?
Gd1A N3A 2.506(4) . ?
Gd1A O2A 2.525(4) . ?
Gd1A O1A 2.540(4) . ?
Gd1A N2A 2.562(5) . ?
Gd1A N1A 2.578(5) . ?
Gd1A N4A 2.604(6) . ?
Gd1A N6A 2.900(7) . ?
Gd1A N7A 2.904(6) . ?
O1A N5A 1.230(8) . ?
O2A N5A 1.331(7) . ?
O3A N5A 1.239(6) . ?
O4A N6A 1.283(9) . ?
O5A N6A 1.272(9) . ?
O6A N6A 1.214(9) . ?
O7A N7A 1.263(8) . ?
O8A N7A 1.266(8) . ?
O9A N7A 1.231(9) . ?
N1A C1A 1.352(8) . ?
N1A C5A 1.371(8) . ?
N2A C6A 1.266(8) . ?
N2A C7A 1.492(6) . ?
N3A C13A 1.274(8) . ?
N3A C12A 1.477(5) . ?
N4A C17A 1.313(9) . ?
N4A C14A 1.352(9) . ?
C1A C2A 1.387(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.398(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.479(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.530(7) . ?
C7A C12A 1.540(4) . ?
C7A H7A 1.0000 . ?
C8A C9A 1.535(8) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.524(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.508(7) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.539(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12A 1.0000 . ?
C13A C14A 1.463(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(9) . ?
C15A C18A 1.369(11) . ?
C15A H15A 0.9500 . ?
C16A C18A 1.400(11) . ?
C16A C17A 1.414(9) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Gd1B O8B 2.474(5) . ?
Gd1B O4B 2.478(5) . ?
Gd1B O5B 2.490(4) . ?
Gd1B N3B 2.512(5) . ?
Gd1B N2B 2.523(5) . ?
Gd1B O7B 2.532(5) . ?
Gd1B O1B 2.543(5) . ?
Gd1B O2B 2.551(4) . ?
Gd1B N4B 2.574(5) . ?
Gd1B N1B 2.577(5) . ?
Gd1B N6B 2.889(7) . ?
Gd1B N5B 2.933(6) . ?
O1B N5B 1.362(9) . ?
O2B N5B 1.100(8) . ?
O3B N5B 1.277(7) . ?
O4B N6B 1.269(9) . ?
O5B N6B 1.271(9) . ?
O6B N6B 1.219(9) . ?
O7B N7B 1.277(8) . ?
O8B N7B 1.271(9) . ?
O9B N7B 1.211(9) . ?
N1B C5B 1.326(9) . ?
N1B C1B 1.330(9) . ?
N2B C6B 1.284(7) . ?
N2B C7B 1.464(6) . ?
N3B C13B 1.280(8) . ?
N3B C12B 1.483(6) . ?
N4B C18B 1.353(8) . ?
N4B C14B 1.358(8) . ?
C1B C2B 1.401(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.359(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.399(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.459(8) . ?
C6B H6B 0.9500 . ?
C7B C12B 1.527(5) . ?
C7B C8B 1.529(7) . ?
C7B H7B 1.0000 . ?
C8B C9B 1.525(7) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.511(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.538(7) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C11B C12B 1.518(6) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C12B H12B 1.0000 . ?
C13B C14B 1.474(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(9) . ?
C15B C16B 1.401(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.363(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(10) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
O1W C1W 1.439(9) . ?
O1W H1WO 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O2W C2W 1.423(8) . ?
O2W H2WO 0.8400 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?

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
O4A Gd1A O8A 160.20(15) . . ?
O4A Gd1A O7A 136.13(17) . . ?
O8A Gd1A O7A 51.23(15) . . ?
O4A Gd1A O5A 51.62(17) . . ?
O8A Gd1A O5A 135.48(16) . . ?
O7A Gd1A O5A 148.44(16) . . ?
O4A Gd1A N3A 124.60(15) . . ?
O8A Gd1A N3A 73.15(14) . . ?
O7A Gd1A N3A 75.37(14) . . ?
O5A Gd1A N3A 78.83(14) . . ?
O4A Gd1A O2A 68.32(16) . . ?
O8A Gd1A O2A 108.27(14) . . ?
O7A Gd1A O2A 69.97(14) . . ?
O5A Gd1A O2A 116.24(15) . . ?
N3A Gd1A O2A 130.41(13) . . ?
O4A Gd1A O1A 94.02(16) . . ?
O8A Gd1A O1A 70.74(14) . . ?
O7A Gd1A O1A 69.41(14) . . ?
O5A Gd1A O1A 140.08(14) . . ?
N3A Gd1A O1A 140.28(13) . . ?
O2A Gd1A O1A 51.11(14) . . ?
O4A Gd1A N2A 108.99(16) . . ?
O8A Gd1A N2A 68.53(14) . . ?
O7A Gd1A N2A 114.85(15) . . ?
O5A Gd1A N2A 68.44(16) . . ?
N3A Gd1A N2A 64.80(15) . . ?
O2A Gd1A N2A 163.90(13) . . ?
O1A Gd1A N2A 114.74(15) . . ?
O4A Gd1A N1A 72.37(17) . . ?
O8A Gd1A N1A 89.81(16) . . ?
O7A Gd1A N1A 129.71(16) . . ?
O5A Gd1A N1A 80.92(16) . . ?
N3A Gd1A N1A 128.04(16) . . ?
O2A Gd1A N1A 101.46(14) . . ?
O1A Gd1A N1A 67.98(15) . . ?
N2A Gd1A N1A 63.28(16) . . ?
O4A Gd1A N4A 82.33(17) . . ?
O8A Gd1A N4A 115.73(16) . . ?
O7A Gd1A N4A 72.06(15) . . ?
O5A Gd1A N4A 80.70(16) . . ?
N3A Gd1A N4A 64.77(16) . . ?
O2A Gd1A N4A 71.40(15) . . ?
O1A Gd1A N4A 118.39(17) . . ?
N2A Gd1A N4A 124.55(17) . . ?
N1A Gd1A N4A 154.46(16) . . ?
O4A Gd1A N6A 26.1(2) . . ?
O8A Gd1A N6A 154.30(18) . . ?
O7A Gd1A N6A 153.82(18) . . ?
O5A Gd1A N6A 25.90(19) . . ?
N3A Gd1A N6A 103.28(18) . . ?
O2A Gd1A N6A 93.49(18) . . ?
O1A Gd1A N6A 116.43(18) . . ?
N2A Gd1A N6A 86.74(18) . . ?
N1A Gd1A N6A 72.17(18) . . ?
N4A Gd1A N6A 83.63(18) . . ?
O4A Gd1A N7A 156.19(18) . . ?
O8A Gd1A N7A 25.68(17) . . ?
O7A Gd1A N7A 25.61(18) . . ?
O5A Gd1A N7A 151.38(18) . . ?
N3A Gd1A N7A 73.71(16) . . ?
O2A Gd1A N7A 88.26(17) . . ?
O1A Gd1A N7A 66.58(16) . . ?
N2A Gd1A N7A 92.26(17) . . ?
N1A Gd1A N7A 109.92(18) . . ?
N4A Gd1A N7A 94.60(17) . . ?
N6A Gd1A N7A 177.0(2) . . ?
N5A O1A Gd1A 96.6(4) . . ?
N5A O2A Gd1A 94.6(3) . . ?
N6A O4A Gd1A 96.8(4) . . ?
N6A O5A Gd1A 95.1(4) . . ?
N7A O7A Gd1A 96.3(4) . . ?
N7A O8A Gd1A 96.3(4) . . ?
C1A N1A C5A 116.4(6) . . ?
C1A N1A Gd1A 124.8(4) . . ?
C5A N1A Gd1A 118.6(4) . . ?
C6A N2A C7A 119.5(5) . . ?
C6A N2A Gd1A 121.6(4) . . ?
C7A N2A Gd1A 118.9(3) . . ?
C13A N3A C12A 120.3(5) . . ?
C13A N3A Gd1A 121.1(4) . . ?
C12A N3A Gd1A 118.5(3) . . ?
C17A N4A C14A 119.3(6) . . ?
C17A N4A Gd1A 124.5(4) . . ?
C14A N4A Gd1A 115.5(4) . . ?
O1A N5A O3A 124.8(5) . . ?
O1A N5A O2A 117.0(5) . . ?
O3A N5A O2A 117.7(5) . . ?
O1A N5A Gd1A 58.9(3) . . ?
O3A N5A Gd1A 176.3(4) . . ?
O2A N5A Gd1A 58.6(3) . . ?
O6A N6A O5A 122.1(8) . . ?
O6A N6A O4A 122.8(8) . . ?
O5A N6A O4A 115.1(6) . . ?
O6A N6A Gd1A 169.9(6) . . ?
O5A N6A Gd1A 59.0(3) . . ?
O4A N6A Gd1A 57.2(3) . . ?
O9A N7A O7A 122.3(7) . . ?
O9A N7A O8A 121.6(7) . . ?
O7A N7A O8A 116.0(6) . . ?
O9A N7A Gd1A 178.3(6) . . ?
O7A N7A Gd1A 58.1(3) . . ?
O8A N7A Gd1A 58.0(3) . . ?
N1A C1A C2A 124.0(6) . . ?
N1A C1A H1A 118.0 . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A C3A 118.1(6) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
C4A C3A C2A 119.4(6) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 118.8(6) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 123.2(6) . . ?
N1A C5A C6A 116.1(5) . . ?
C4A C5A C6A 120.5(6) . . ?
N2A C6A C5A 118.9(6) . . ?
N2A C6A H6A 120.6 . . ?
C5A C6A H6A 120.6 . . ?
N2A C7A C8A 115.0(4) . . ?
N2A C7A C12A 108.1(3) . . ?
C8A C7A C12A 111.1(4) . . ?
N2A C7A H7A 107.4 . . ?
C8A C7A H7A 107.4 . . ?
C12A C7A H7A 107.4 . . ?
C7A C8A C9A 110.7(5) . . ?
C7A C8A H8AA 109.5 . . ?
C9A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
C10A C9A C8A 111.3(4) . . ?
C10A C9A H9AA 109.4 . . ?
C8A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
C8A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C11A C10A C9A 111.5(3) . . ?
C11A C10A H10C 109.3 . . ?
C9A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
C9A C10A H10D 109.3 . . ?
H10C C10A H10D 108.0 . . ?
C10A C11A C12A 111.4(4) . . ?
C10A C11A H11C 109.4 . . ?
C12A C11A H11C 109.4 . . ?
C10A C11A H11D 109.4 . . ?
C12A C11A H11D 109.4 . . ?
H11C C11A H11D 108.0 . . ?
N3A C12A C11A 116.1(3) . . ?
N3A C12A C7A 107.0(3) . . ?
C11A C12A C7A 111.0(3) . . ?
N3A C12A H12A 107.5 . . ?
C11A C12A H12A 107.5 . . ?
C7A C12A H12A 107.5 . . ?
N3A C13A C14A 119.8(6) . . ?
N3A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
N4A C14A C15A 122.0(6) . . ?
N4A C14A C13A 118.2(6) . . ?
C15A C14A C13A 119.8(6) . . ?
C18A C15A C14A 119.6(7) . . ?
C18A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C18A C16A C17A 118.6(7) . . ?
C18A C16A H16A 120.7 . . ?
C17A C16A H16A 120.7 . . ?
N4A C17A C16A 122.0(7) . . ?
N4A C17A H17A 119.0 . . ?
C16A C17A H17A 119.0 . . ?
C15A C18A C16A 118.5(6) . . ?
C15A C18A H18A 120.7 . . ?
C16A C18A H18A 120.7 . . ?
O8B Gd1B O4B 134.48(17) . . ?
O8B Gd1B O5B 149.23(16) . . ?
O4B Gd1B O5B 51.74(16) . . ?
O8B Gd1B N3B 80.85(15) . . ?
O4B Gd1B N3B 116.10(15) . . ?
O5B Gd1B N3B 72.63(14) . . ?
O8B Gd1B N2B 109.68(16) . . ?
O4B Gd1B N2B 115.73(15) . . ?
O5B Gd1B N2B 72.57(15) . . ?
N3B Gd1B N2B 64.23(15) . . ?
O8B Gd1B O7B 50.92(16) . . ?
O4B Gd1B O7B 162.29(16) . . ?
O5B Gd1B O7B 135.40(17) . . ?
N3B Gd1B O7B 80.31(16) . . ?
N2B Gd1B O7B 63.82(15) . . ?
O8B Gd1B O1B 69.19(16) . . ?
O4B Gd1B O1B 98.02(17) . . ?
O5B Gd1B O1B 140.60(15) . . ?
N3B Gd1B O1B 145.02(14) . . ?
N2B Gd1B O1B 108.82(16) . . ?
O7B Gd1B O1B 67.01(17) . . ?
O8B Gd1B O2B 72.75(16) . . ?
O4B Gd1B O2B 66.95(16) . . ?
O5B Gd1B O2B 117.82(16) . . ?
N3B Gd1B O2B 137.41(14) . . ?
N2B Gd1B O2B 156.65(14) . . ?
O7B Gd1B O2B 106.18(17) . . ?
O1B Gd1B O2B 49.24(17) . . ?
O8B Gd1B N4B 70.42(15) . . ?
O4B Gd1B N4B 79.24(17) . . ?
O5B Gd1B N4B 84.18(16) . . ?
N3B Gd1B N4B 65.01(16) . . ?
N2B Gd1B N4B 128.38(17) . . ?
O7B Gd1B N4B 115.58(17) . . ?
O1B Gd1B N4B 117.86(17) . . ?
O2B Gd1B N4B 74.80(16) . . ?
O8B Gd1B N1B 133.42(17) . . ?
O4B Gd1B N1B 72.58(17) . . ?
O5B Gd1B N1B 76.29(17) . . ?
N3B Gd1B N1B 125.84(17) . . ?
N2B Gd1B N1B 64.65(17) . . ?
O7B Gd1B N1B 92.67(17) . . ?
O1B Gd1B N1B 69.91(17) . . ?
O2B Gd1B N1B 96.30(16) . . ?
N4B Gd1B N1B 151.67(16) . . ?
O8B Gd1B N6B 152.21(19) . . ?
O4B Gd1B N6B 25.92(19) . . ?
O5B Gd1B N6B 26.01(19) . . ?
N3B Gd1B N6B 95.76(18) . . ?
N2B Gd1B N6B 93.09(18) . . ?
O7B Gd1B N6B 156.06(18) . . ?
O1B Gd1B N6B 119.16(19) . . ?
O2B Gd1B N6B 92.75(19) . . ?
N4B Gd1B N6B 83.08(19) . . ?
N1B Gd1B N6B 70.35(19) . . ?
O8B Gd1B N5B 67.43(17) . . ?
O4B Gd1B N5B 81.54(18) . . ?
O5B Gd1B N5B 132.97(17) . . ?
N3B Gd1B N5B 146.38(15) . . ?
N2B Gd1B N5B 136.29(17) . . ?
O7B Gd1B N5B 87.77(19) . . ?
O1B Gd1B N5B 27.63(19) . . ?
O2B Gd1B N5B 21.73(17) . . ?
N4B Gd1B N5B 93.01(18) . . ?
N1B Gd1B N5B 85.76(18) . . ?
N6B Gd1B N5B 107.0(2) . . ?
N5B O1B Gd1B 92.3(4) . . ?
N5B O2B Gd1B 99.1(5) . . ?
N6B O4B Gd1B 95.4(4) . . ?
N6B O5B Gd1B 94.8(4) . . ?
N7B O7B Gd1B 95.2(4) . . ?
N7B O8B Gd1B 98.2(4) . . ?
C5B N1B C1B 118.8(6) . . ?
C5B N1B Gd1B 117.5(4) . . ?
C1B N1B Gd1B 123.6(5) . . ?
C6B N2B C7B 121.3(5) . . ?
C6B N2B Gd1B 119.7(4) . . ?
C7B N2B Gd1B 118.9(3) . . ?
C13B N3B C12B 119.2(5) . . ?
C13B N3B Gd1B 119.5(4) . . ?
C12B N3B Gd1B 121.3(3) . . ?
C18B N4B C14B 116.0(6) . . ?
C18B N4B Gd1B 127.6(5) . . ?
C14B N4B Gd1B 115.4(4) . . ?
O2B N5B O3B 129.2(6) . . ?
O2B N5B O1B 118.7(6) . . ?
O3B N5B O1B 110.7(6) . . ?
O2B N5B Gd1B 59.2(4) . . ?
O3B N5B Gd1B 159.8(4) . . ?
O1B N5B Gd1B 60.0(3) . . ?
O6B N6B O4B 120.6(8) . . ?
O6B N6B O5B 122.2(7) . . ?
O4B N6B O5B 117.2(6) . . ?
O6B N6B Gd1B 170.2(7) . . ?
O4B N6B Gd1B 58.6(3) . . ?
O5B N6B Gd1B 59.2(3) . . ?
O9B N7B O8B 122.9(7) . . ?
O9B N7B O7B 121.7(7) . . ?
O8B N7B O7B 115.4(6) . . ?
O9B N7B Gd1B 175.5(6) . . ?
O8B N7B Gd1B 56.5(3) . . ?
O7B N7B Gd1B 59.1(4) . . ?
N1B C1B C2B 122.0(7) . . ?
N1B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
C3B C2B C1B 119.5(6) . . ?
C3B C2B H2B 120.2 . . ?
C1B C2B H2B 120.2 . . ?
C2B C3B C4B 118.6(6) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C5B C4B C3B 118.3(6) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
N1B C5B C4B 122.7(6) . . ?
N1B C5B C6B 117.8(5) . . ?
C4B C5B C6B 119.5(6) . . ?
N2B C6B C5B 120.3(6) . . ?
N2B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
N2B C7B C12B 107.4(3) . . ?
N2B C7B C8B 116.1(4) . . ?
C12B C7B C8B 110.1(3) . . ?
N2B C7B H7B 107.6 . . ?
C12B C7B H7B 107.6 . . ?
C8B C7B H7B 107.6 . . ?
C9B C8B C7B 111.2(4) . . ?
C9B C8B H8BA 109.4 . . ?
C7B C8B H8BA 109.4 . . ?
C9B C8B H8BB 109.4 . . ?
C7B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C10B C9B C8B 111.2(4) . . ?
C10B C9B H9BA 109.4 . . ?
C8B C9B H9BA 109.4 . . ?
C10B C9B H9BB 109.4 . . ?
C8B C9B H9BB 109.4 . . ?
H9BA C9B H9BB 108.0 . . ?
C9B C10B C11B 111.2(4) . . ?
C9B C10B H10A 109.4 . . ?
C11B C10B H10A 109.4 . . ?
C9B C10B H10B 109.4 . . ?
C11B C10B H10B 109.4 . . ?
H10A C10B H10B 108.0 . . ?
C12B C11B C10B 110.3(4) . . ?
C12B C11B H11A 109.6 . . ?
C10B C11B H11A 109.6 . . ?
C12B C11B H11B 109.6 . . ?
C10B C11B H11B 109.6 . . ?
H11A C11B H11B 108.1 . . ?
N3B C12B C11B 116.2(3) . . ?
N3B C12B C7B 108.8(3) . . ?
C11B C12B C7B 110.9(3) . . ?
N3B C12B H12B 106.8 . . ?
C11B C12B H12B 106.8 . . ?
C7B C12B H12B 106.8 . . ?
N3B C13B C14B 120.0(6) . . ?
N3B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
N4B C14B C15B 123.7(6) . . ?
N4B C14B C13B 117.0(5) . . ?
C15B C14B C13B 119.0(6) . . ?
C14B C15B C16B 118.2(7) . . ?
C14B C15B H15B 120.9 . . ?
C16B C15B H15B 120.9 . . ?
C17B C16B C15B 118.8(6) . . ?
C17B C16B H16B 120.6 . . ?
C15B C16B H16B 120.6 . . ?
C16B C17B C18B 119.6(7) . . ?
C16B C17B H17B 120.2 . . ?
C18B C17B H17B 120.2 . . ?
N4B C18B C17B 123.6(7) . . ?
N4B C18B H18B 118.2 . . ?
C17B C18B H18B 118.2 . . ?
C1W O1W H1WO 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_preparation       'Magnetic properties'
