# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_H2vht
_database_code_depnum_ccdc_archive 'CCDC 1518375'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 N12 O8'
_chemical_formula_weight         702.79

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7537(6)
_cell_length_b                   21.3005(11)
_cell_length_c                   7.0776(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.253(3)
_cell_angle_gamma                90
_cell_volume                     1771.52(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2871
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.73

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19209
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4400
_reflns_number_gt                2129
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_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)+(0.0529P)²+0.0966P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4400
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
O1 O 0.67942(13) 0.61217(7) 0.5783(2) 0.0431(4) Uani 1 1 d . . . . .
H1A H 0.6498 0.5856 0.5047 0.083(11) Uiso 1 1 calc R . . . .
O2 O 0.76603(14) 0.68274(8) 0.8462(2) 0.0479(5) Uani 1 1 d . . . . .
O3 O 0.63565(14) 0.33087(7) 0.3679(2) 0.0484(5) Uani 1 1 d . . . . .
O4 O 0.94422(17) 0.32042(10) 0.7285(3) 0.0820(7) Uani 1 1 d . . . . .
N1 N 0.64266(14) 0.49949(8) 0.4429(2) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.60164(15) 0.45887(8) 0.3103(2) 0.0394(5) Uani 1 1 d . . . . .
H2A H 0.6090 0.4181 0.3272 0.047 Uiso 1 1 calc R U . . .
N3 N 0.51663(15) 0.43742(8) 0.0265(3) 0.0366(5) Uani 1 1 d . . . . .
N4 N 0.46516(15) 0.45643(8) -0.1316(2) 0.0357(5) Uani 1 1 d . . . . .
N5 N 0.55332(15) 0.23590(9) 0.3243(2) 0.0336(4) Uani 1 1 d . . . . .
N6 N 0.93494(16) 0.36126(9) 0.4337(3) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.73107(17) 0.58223(10) 0.7258(3) 0.0310(5) Uani 1 1 d . . . . .
C2 C 0.77909(18) 0.61948(11) 0.8697(3) 0.0347(6) Uani 1 1 d . . . . .
C3 C 0.83489(19) 0.59158(12) 1.0207(3) 0.0430(6) Uani 1 1 d . . . . .
H3A H 0.8678 0.6168 1.1182 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8431(2) 0.52683(13) 1.0308(3) 0.0552(8) Uani 1 1 d . . . . .
H4A H 0.8817 0.5079 1.1355 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7966(2) 0.48986(12) 0.8923(3) 0.0452(7) Uani 1 1 d . . . . .
H5A H 0.8030 0.4455 0.9010 0.054 Uiso 1 1 calc R U . . .
C6 C 0.73919(17) 0.51704(11) 0.7368(3) 0.0330(6) Uani 1 1 d . . . . .
C7 C 0.8204(2) 0.72254(12) 0.9828(4) 0.0536(7) Uani 1 1 d . . . . .
H7A H 0.8048 0.7665 0.9509 0.080 Uiso 1 1 calc R U . . .
H7B H 0.7909 0.7133 1.1083 0.080 Uiso 1 1 calc R U . . .
H7C H 0.9027 0.7151 0.9832 0.080 Uiso 1 1 calc R U . . .
C8 C 0.69203(18) 0.47636(11) 0.5900(3) 0.0354(6) Uani 1 1 d . . . . .
H8A H 0.6979 0.4321 0.6034 0.042 Uiso 1 1 calc R U . . .
C9 C 0.54924(17) 0.48140(10) 0.1515(3) 0.0306(5) Uani 1 1 d . . . . .
C10 C 0.5525(2) 0.29770(12) 0.3277(3) 0.0405(6) Uani 1 1 d . . . . .
H10A H 0.4828 0.3183 0.2970 0.049 Uiso 1 1 calc R U . . .
C11 C 0.65649(19) 0.20095(12) 0.3639(4) 0.0466(7) Uani 1 1 d . . . . .
H11A H 0.6403 0.1666 0.4513 0.070 Uiso 1 1 calc R U . . .
H11B H 0.7138 0.2289 0.4213 0.070 Uiso 1 1 calc R U . . .
H11C H 0.6854 0.1837 0.2459 0.070 Uiso 1 1 calc R U . . .
C12 C 0.45037(19) 0.20006(12) 0.2820(4) 0.0532(7) Uani 1 1 d . . . . .
H12A H 0.4646 0.1708 0.1784 0.080 Uiso 1 1 calc R U . . .
H12B H 0.3888 0.2288 0.2447 0.080 Uiso 1 1 calc R U . . .
H12C H 0.4285 0.1765 0.3944 0.080 Uiso 1 1 calc R U . . .
C13 C 0.9203(2) 0.31748(13) 0.5608(5) 0.0581(8) Uani 1 1 d . . . . .
H13A H 0.8874 0.2793 0.5171 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9837(3) 0.42077(13) 0.4882(4) 0.0691(9) Uani 1 1 d . . . . .
H14A H 1.0514 0.4289 0.4134 0.104 Uiso 1 1 calc R U . . .
H14B H 1.0052 0.4198 0.6227 0.104 Uiso 1 1 calc R U . . .
H14C H 0.9277 0.4542 0.4654 0.104 Uiso 1 1 calc R U . . .
C15 C 0.8975(2) 0.35376(14) 0.2378(4) 0.0643(8) Uani 1 1 d . . . . .
H15A H 0.9597 0.3650 0.1544 0.096 Uiso 1 1 calc R U . . .
H15B H 0.8321 0.3812 0.2118 0.096 Uiso 1 1 calc R U . . .
H15C H 0.8754 0.3100 0.2153 0.096 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
O1 C1 1.356(2) . ?
O2 C2 1.366(3) . ?
O2 C7 1.426(3) . ?
O3 C10 1.234(3) . ?
O4 C13 1.216(3) . ?
N1 C8 1.280(2) . ?
N1 N2 1.357(2) . ?
N2 C9 1.358(3) . ?
N3 N4 1.324(2) . ?
N3 C9 1.339(3) . ?
N4 C9 1.342(3) 3_665 ?
N5 C10 1.317(3) . ?
N5 C11 1.445(3) . ?
N5 C12 1.456(3) . ?
N6 C13 1.309(3) . ?
N6 C14 1.440(3) . ?
N6 C15 1.454(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.363(3) . ?
C5 C6 1.403(3) . ?
C6 C8 1.454(3) . ?
C9 N4 1.342(3) 3_665 ?

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
C2 O2 C7 117.15(17) . . ?
C8 N1 N2 117.71(19) . . ?
N1 N2 C9 119.66(18) . . ?
N4 N3 C9 117.62(18) . . ?
N3 N4 C9 116.40(17) . 3_665 ?
C10 N5 C11 121.2(2) . . ?
C10 N5 C12 121.4(2) . . ?
C11 N5 C12 117.4(2) . . ?
C13 N6 C14 120.0(2) . . ?
C13 N6 C15 122.3(2) . . ?
C14 N6 C15 117.5(2) . . ?
O1 C1 C6 122.72(19) . . ?
O1 C1 C2 117.4(2) . . ?
C6 C1 C2 119.86(19) . . ?
O2 C2 C3 124.8(2) . . ?
O2 C2 C1 115.34(18) . . ?
C3 C2 C1 119.9(2) . . ?
C2 C3 C4 120.1(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 120.3(2) . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 C8 121.96(18) . . ?
C5 C6 C8 118.9(2) . . ?
N1 C8 C6 120.8(2) . . ?
N3 C9 N4 125.98(19) . 3_665 ?
N3 C9 N2 114.71(19) . . ?
N4 C9 N2 119.32(18) 3_665 . ?
O3 C10 N5 124.8(2) . . ?
O4 C13 N6 127.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C9 -179.6(2) . . . . ?
C9 N3 N4 C9 0.1(3) . . . 3_665 ?
C7 O2 C2 C3 4.0(3) . . . . ?
C7 O2 C2 C1 -175.8(2) . . . . ?
O1 C1 C2 O2 1.3(3) . . . . ?
C6 C1 C2 O2 -179.7(2) . . . . ?
O1 C1 C2 C3 -178.5(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
O2 C2 C3 C4 179.9(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
O1 C1 C6 C5 178.4(2) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
O1 C1 C6 C8 -0.2(3) . . . . ?
C2 C1 C6 C8 -179.2(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C8 179.0(2) . . . . ?
N2 N1 C8 C6 179.30(19) . . . . ?
C1 C6 C8 N1 1.2(3) . . . . ?
C5 C6 C8 N1 -177.5(2) . . . . ?
N4 N3 C9 N4 -0.2(4) . . . 3_665 ?
N4 N3 C9 N2 -179.90(18) . . . . ?
N1 N2 C9 N3 177.13(18) . . . . ?
N1 N2 C9 N4 -2.6(3) . . . 3_665 ?
C11 N5 C10 O3 -1.8(4) . . . . ?
C12 N5 C10 O3 177.7(2) . . . . ?
C14 N6 C13 O4 -0.4(4) . . . . ?
C15 N6 C13 O4 -176.7(3) . . . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1518374'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H96 Gd4 N32 O24, 4(N O3), 8.19(C H4 O), 0.91(H2 O)'
_chemical_formula_sum            'C88.19 H130.58 Gd4 N36 O45.10'
_chemical_formula_weight         3045.74

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'
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'
Gd Gd -0.1653 3.9035 '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                   11.9318(3)
_cell_length_b                   15.1642(4)
_cell_length_c                   18.9347(6)
_cell_angle_alpha                104.855(2)
_cell_angle_beta                 101.124(2)
_cell_angle_gamma                107.478(2)
_cell_volume                     3020.17(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.30
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1529
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.267
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16741
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10839
_reflns_number_gt                7396
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;

OCCUPANCY

N(18)O3 nitrate anion is disordered over two positions, 
each one is x = 20.3%-occupied.
C(44)-O(25) methanol molecule "overlaps" with this nitrate, 
it was modelled as 1-2x = 59.4% occupied.
C(39')-O(17) methanol molecule also "overlaps" with this 
nitrate, it was modelled as y = 45.7% occupied. y < 1-2x 
makes sense.
The second position for this methanol, O(17)-C(39), is 
1-y = 54.3% occupied.
O(26) water molecule is y = 45.7% occupied.
N(19)O3 nitrate is 1-x = 79.7%-occupied.

C(36)/C(36') methyl group is disordered over two positions 
with 81:19% occupancies.
C(45)-O(27) / C(47)-O(29) methanol molecule is disordered 
over two positions with 50:50 % occupancies.
C(46)-O(28) / C(46)-O(28') methanol molecule is located at 
an inversion centre; it is disordered over four positions 
with 34:34:16:16 % occupancies.
(C(41)-O(19), C(43)-O(21) methanol molecules and N(17)O3 
nitrate anion are fully occupied).

ADP and BOND LENGTH

Restraints on ADPs (RIGU, SIMU, ISOR) were applied to:
N(18)O3,N(19)O3 nitrate anions,
C39-O17, C39'-O17, C43-O21, C44-O25, C45-O27, C46-O28, 
C46-O28', C47-O29 methanol molecules,
C35-O8-C36, C35-O8-C36' groups,

For C36 and C36' the ADPs were constrained by EADP.

Bond length restraints (DFIX) were applied to:
O15-C37, O16-C38, O17-C39, O17-C39', O18-C40,
O19-C41, O21-C43, O25-C44, O27-C45, O28-C46, O28'-C46,
O29-C47 methanol molecules, 

Bond length restraints (SADI) were applied to 1,2- and
1,3-distances in N(17)O3, N(18)O3, and N(19)O3 nitrate 
anions.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10839
_refine_ls_number_parameters     893
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_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
Gd1 Gd 0.61344(3) 0.38681(3) 0.23604(2) 0.02426(12) Uani 1 1 d . . . . .
Gd2 Gd 0.70291(3) 0.16226(3) 0.25260(2) 0.02344(12) Uani 1 1 d . . . . .
C1 C 0.5363(7) 0.2621(6) 0.3494(5) 0.0303(19) Uani 1 1 d . . . . .
C2 C 0.4387(7) 0.2971(6) 0.3420(5) 0.0306(19) Uani 1 1 d . . . . .
C3 C 0.3629(8) 0.2914(7) 0.3875(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.2979 0.3151 0.3800 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3806(8) 0.2510(7) 0.4448(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.3266 0.2450 0.4757 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4755(9) 0.2203(7) 0.4560(5) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.4897 0.1958 0.4969 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5542(7) 0.2233(6) 0.4093(4) 0.0298(18) Uani 1 1 d . . . . .
C7 C 0.3336(9) 0.3786(9) 0.2771(6) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.2542 0.3248 0.2627 0.088 Uiso 1 1 calc R U . . .
H7B H 0.3356 0.4092 0.2374 0.088 Uiso 1 1 calc R U . . .
H7C H 0.3449 0.4276 0.3258 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6532(8) 0.1915(6) 0.4313(5) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.6670 0.1815 0.4793 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9126(7) 0.2206(6) 0.4909(4) 0.0285(18) Uani 1 1 d . . . . .
C10 C 1.0807(8) 0.3315(6) 0.6155(5) 0.0326(19) Uani 1 1 d . . . . .
C11 C 1.0839(8) 0.4775(6) 0.7491(4) 0.0323(19) Uani 1 1 d . . . . .
H11 H 1.0205 0.4159 0.7379 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1398(7) 0.6620(6) 0.8002(4) 0.0295(19) Uani 1 1 d . . . . .
C13 C 1.0643(7) 0.5640(6) 0.7892(4) 0.0288(18) Uani 1 1 d . . . . .
C14 C 0.9579(8) 0.5457(7) 0.8141(5) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.9070 0.4801 0.8058 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9282(8) 0.6210(7) 0.8497(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.8578 0.6077 0.8676 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9990(7) 0.7177(7) 0.8606(5) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.9768 0.7700 0.8854 0.044 Uiso 1 1 calc R U . . .
C17 C 1.1000(7) 0.7364(6) 0.8356(4) 0.0249(17) Uani 1 1 d . . . . .
C18 C 1.1346(8) 0.9076(6) 0.8758(5) 0.039(2) Uani 1 1 d . . . . .
H18A H 1.0519 0.8961 0.8455 0.058 Uiso 1 1 calc R U . . .
H18B H 1.1919 0.9708 0.8782 0.058 Uiso 1 1 calc R U . . .
H18C H 1.1337 0.9084 0.9276 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5066(7) 0.5711(6) 0.2221(5) 0.0313(19) Uani 1 1 d . . . . .
C20 C 0.5320(7) 0.6699(6) 0.2657(5) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.4605(8) 0.7194(7) 0.2426(5) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.4749 0.7843 0.2732 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3657(9) 0.6727(7) 0.1731(6) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.3190 0.7080 0.1559 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3391(8) 0.5784(7) 0.1298(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.2740 0.5482 0.0834 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4088(7) 0.5255(6) 0.1541(5) 0.0300(19) Uani 1 1 d . . . . .
C25 C 0.6610(9) 0.8081(6) 0.3736(5) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.6794 0.8479 0.3409 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7340 0.8280 0.4168 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5934 0.8177 0.3927 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3720(7) 0.4246(6) 0.1069(5) 0.0314(19) Uani 1 1 d . . . . .
H26 H 0.3107 0.4022 0.0593 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3974(7) 0.1974(6) 0.0794(5) 0.0326(19) Uani 1 1 d . . . . .
C28 C 0.4662(7) 0.0553(6) 0.0881(5) 0.0314(19) Uani 1 1 d . . . . .
C29 C 0.6111(8) -0.0962(6) 0.1366(5) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.5524 -0.1534 0.0971 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7934(7) -0.0333(7) 0.2511(5) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.7096(8) -0.1084(6) 0.1860(5) 0.0307(19) Uani 1 1 d . . . . .
C32 C 0.7160(8) -0.2024(6) 0.1665(5) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.6562 -0.2536 0.1231 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8056(9) -0.2213(7) 0.2086(5) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.8097 -0.2848 0.1944 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8916(9) -0.1462(7) 0.2728(5) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.9538 -0.1597 0.3028 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8896(8) -0.0534(6) 0.2943(5) 0.038(2) Uani 1 1 d D U . . .
O8 O 0.9667(6) 0.0229(5) 0.3573(3) 0.0519(18) Uani 1 1 d D U . . .
C36 C 1.065(3) 0.0080(17) 0.4020(17) 0.061(6) Uani 0.81(11) 1 d D U P A 1
H36A H 1.0319 -0.0488 0.4179 0.092 Uiso 0.81(11) 1 calc R U P A 1
H36B H 1.1106 0.0665 0.4474 0.092 Uiso 0.81(11) 1 calc R U P A 1
H36C H 1.1201 -0.0041 0.3717 0.092 Uiso 0.81(11) 1 calc R U P A 1
C36' C 1.030(13) -0.002(5) 0.417(4) 0.061(6) Uani 0.19(11) 1 d D U P A 2
H36D H 0.9719 -0.0315 0.4422 0.092 Uiso 0.19(11) 1 calc R U P A 2
H36E H 1.0952 0.0578 0.4545 0.092 Uiso 0.19(11) 1 calc R U P A 2
H36F H 1.0661 -0.0485 0.3953 0.092 Uiso 0.19(11) 1 calc R U P A 2
C37 C 0.6591(10) 0.4694(7) 0.0823(6) 0.057(3) Uani 1 1 d D . . . .
H37A H 0.6808 0.4514 0.0347 0.086 Uiso 1 1 calc R U . . .
H37B H 0.5776 0.4736 0.0710 0.086 Uiso 1 1 calc R U . . .
H37C H 0.7199 0.5331 0.1169 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6456(10) 0.5387(7) 0.4254(5) 0.061(3) Uani 1 1 d D . . . .
H38A H 0.7154 0.5849 0.4693 0.092 Uiso 1 1 calc R U . . .
H38B H 0.5814 0.5015 0.4434 0.092 Uiso 1 1 calc R U . . .
H38C H 0.6127 0.5749 0.3963 0.092 Uiso 1 1 calc R U . . .
C40 C 0.4873(10) -0.0238(7) 0.2866(7) 0.067(3) Uani 1 1 d D . . . .
H40A H 0.5603 -0.0415 0.2920 0.100 Uiso 1 1 calc R U . . .
H40B H 0.4166 -0.0793 0.2490 0.100 Uiso 1 1 calc R U . . .
H40C H 0.4705 -0.0077 0.3361 0.100 Uiso 1 1 calc R U . . .
C41 C 0.0433(10) 0.1252(7) 0.9414(7) 0.085(4) Uani 1 1 d D . . . .
H41A H 0.0735 0.0792 0.9594 0.127 Uiso 1 1 calc R U . . .
H41B H 0.0420 0.1145 0.8879 0.127 Uiso 1 1 calc R U . . .
H41C H -0.0400 0.1145 0.9455 0.127 Uiso 1 1 calc R U . . .
C43 C 0.0046(16) 0.3802(19) 0.9045(10) 0.192(11) Uani 1 1 d D U . . .
H43A H 0.0724 0.3852 0.8818 0.289 Uiso 1 1 calc R U . . .
H43B H -0.0059 0.4435 0.9181 0.289 Uiso 1 1 calc R U . . .
H43C H -0.0713 0.3296 0.8676 0.289 Uiso 1 1 calc R U . . .
N1 N 0.7255(6) 0.1754(5) 0.3906(4) 0.0304(16) Uani 1 1 d . . . . .
N2 N 0.8216(6) 0.1519(5) 0.4276(4) 0.0343(16) Uani 1 1 d . . . . .
H2 H 0.8231 0.0928 0.4100 0.041 Uiso 1 1 calc R U . . .
N3 N 1.0153(7) 0.2004(5) 0.5069(4) 0.0438(19) Uani 1 1 d . . . . .
N4 N 1.1020(7) 0.2570(5) 0.5711(4) 0.0433(19) Uani 1 1 d . . . . .
N5 N 0.9881(7) 0.3578(6) 0.5946(5) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.9002(7) 0.2999(6) 0.5296(4) 0.052(2) Uani 1 1 d . . . . .
N7 N 1.1680(6) 0.3813(5) 0.6842(4) 0.0331(16) Uani 1 1 d . . . . .
H7 H 1.2176 0.3542 0.7020 0.040 Uiso 1 1 calc R U . . .
N8 N 1.1793(6) 0.4763(5) 0.7271(4) 0.0301(15) Uani 1 1 d . . . . .
N9 N 0.4163(6) 0.3615(5) 0.1245(4) 0.0310(16) Uani 1 1 d . . . . .
N10 N 0.3581(6) 0.2687(5) 0.0691(4) 0.0370(17) Uani 1 1 d . . . . .
H10 H 0.2978 0.2571 0.0288 0.044 Uiso 1 1 calc R U . . .
N11 N 0.4967(6) 0.2174(5) 0.1358(3) 0.0251(14) Uani 1 1 d . . . . .
N12 N 0.5308(6) 0.1408(5) 0.1395(3) 0.0248(14) Uani 1 1 d . . . . .
N13 N 0.3604(6) 0.0346(5) 0.0297(4) 0.0381(18) Uani 1 1 d . . . . .
N14 N 0.3279(6) 0.1064(5) 0.0255(4) 0.0372(17) Uani 1 1 d . . . . .
N15 N 0.4944(6) -0.0240(5) 0.0860(4) 0.0355(17) Uani 1 1 d . . . . .
H15A H 0.4498 -0.0811 0.0503 0.043 Uiso 1 1 calc R U . . .
N16 N 0.5956(6) -0.0137(5) 0.1416(4) 0.0304(16) Uani 1 1 d . . . . .
O2 O 0.4310(5) 0.3407(4) 0.2850(3) 0.0332(14) Uani 1 1 d . . . . .
O3 O 1.2392(5) 0.6861(4) 0.7771(3) 0.0249(12) Uani 1 1 d . . . . .
O4 O 1.1731(5) 0.8303(4) 0.8407(3) 0.0334(13) Uani 1 1 d . . . . .
O5 O 0.5753(5) 0.5249(4) 0.2475(3) 0.0344(14) Uani 1 1 d . . . . .
O1 O 0.6047(4) 0.2681(4) 0.3026(3) 0.0254(12) Uani 1 1 d . . . . .
O6 O 0.6266(5) 0.7078(4) 0.3307(3) 0.0404(15) Uani 1 1 d . . . . .
O7 O 0.7903(5) 0.0555(4) 0.2729(3) 0.0330(13) Uani 1 1 d . . . . .
O15 O 0.6579(5) 0.3973(4) 0.1174(3) 0.0358(14) Uani 1 1 d D . . . .
H15B H 0.6774 0.3446 0.0904 0.043 Uiso 1 1 calc R U . . .
O16 O 0.6853(6) 0.4724(4) 0.3773(3) 0.0404(15) Uani 1 1 d D . . . .
H16A H 0.7505 0.4585 0.4038 0.048 Uiso 1 1 calc R U . . .
O18 O 0.5081(5) 0.0581(4) 0.2620(3) 0.0339(13) Uani 1 1 d D . . . .
H18 H 0.4388 0.0751 0.2472 0.041 Uiso 1 1 calc R U . . .
O19 O 0.1212(6) 0.2218(5) 0.9861(4) 0.066(2) Uani 1 1 d D . . . .
H19 H 0.0925 0.2638 0.9804 0.099 Uiso 1 1 d R U . . .
O21 O 0.0303(9) 0.3556(8) 0.9687(6) 0.119(4) Uani 1 1 d D U . . .
H21A H -0.0340 0.3508 0.9806 0.179 Uiso 1 1 d R U . . .
N17 N 0.7409(8) 0.2522(6) 0.9876(5) 0.049(2) Uani 1 1 d D . . . .
O9 O 0.6500(6) 0.2286(5) 1.0115(4) 0.0549(18) Uani 1 1 d D . . . .
O10 O 0.7594(8) 0.1881(6) 0.9421(5) 0.083(3) Uani 1 1 d D . . . .
O11 O 0.8108(6) 0.3388(5) 1.0091(4) 0.0598(19) Uani 1 1 d D . . . .
N19 N 0.2244(16) 0.0764(16) 0.2084(12) 0.148(7) Uani 0.7970(13) 1 d D U P B 2
O22 O 0.174(2) 0.1337(19) 0.1950(16) 0.263(11) Uani 0.7970(13) 1 d D U P B 2
O23 O 0.198(2) 0.0428(17) 0.2570(13) 0.219(10) Uani 0.7970(13) 1 d D U P B 2
O24 O 0.2941(10) 0.0478(12) 0.1821(6) 0.125(5) Uani 0.7970(13) 1 d D U P B 2
N18 N 1.013(3) 0.508(4) 0.509(2) 0.040(7) Uani 0.2030(13) 1 d D U P B -1
O12 O 0.908(2) 0.510(3) 0.4929(18) 0.059(9) Uani 0.2030(13) 1 d D U P B -1
O13 O 1.037(3) 0.449(2) 0.4634(17) 0.053(9) Uani 0.2030(13) 1 d D U P B -1
O14 O 1.091(2) 0.5595(17) 0.5692(13) 0.037(7) Uani 0.2030(13) 1 d D U P B -1
O25 O 1.2182(12) 0.5634(10) 0.4943(8) 0.079(4) Uani 0.594(3) 1 d D U P C 2
H25 H 1.1494 0.5192 0.4805 0.118 Uiso 0.594(3) 1 d R U P C 2
C44 C 1.2602(18) 0.5460(16) 0.4257(10) 0.078(6) Uani 0.594(3) 1 d D U P C 2
H44A H 1.2722 0.6030 0.4085 0.116 Uiso 0.594(3) 1 calc R U P C 2
H44B H 1.1983 0.4876 0.3850 0.116 Uiso 0.594(3) 1 calc R U P C 2
H44C H 1.3380 0.5358 0.4377 0.116 Uiso 0.594(3) 1 calc R U P C 2
O17 O 0.9131(5) 0.2697(4) 0.3319(3) 0.0346(13) Uani 1 1 d D U . . .
H17A H 0.9147 0.3276 0.3673 0.042 Uiso 0.544(14) 1 calc R U P D 1
H17B H 0.9692 0.2366 0.3331 0.042 Uiso 0.456(14) 1 calc R U P D 2
C39 C 1.0325(10) 0.2677(13) 0.3385(9) 0.041(5) Uani 0.544(14) 1 d D U P D 1
H39A H 1.0761 0.2844 0.3925 0.061 Uiso 0.544(14) 1 calc R U P D 1
H39B H 1.0779 0.3155 0.3179 0.061 Uiso 0.544(14) 1 calc R U P D 1
H39C H 1.0263 0.2018 0.3098 0.061 Uiso 0.544(14) 1 calc R U P D 1
C39' C 0.968(2) 0.3699(9) 0.3759(12) 0.062(7) Uani 0.456(14) 1 d D U P D 2
H39D H 1.0503 0.3838 0.4077 0.093 Uiso 0.456(14) 1 calc R U P D 2
H39E H 0.9176 0.3866 0.4087 0.093 Uiso 0.456(14) 1 calc R U P D 2
H39F H 0.9730 0.4092 0.3420 0.093 Uiso 0.456(14) 1 calc R U P D 2
O26 O 1.0772(14) 0.1899(13) 0.3315(11) 0.077(7) Uani 0.456(14) 1 d D . P D 2
H26A H 1.0431 0.1390 0.3400 0.116 Uiso 0.456(14) 1 d DR U P D 2
H26B H 1.1050 0.1760 0.2950 0.116 Uiso 0.456(14) 1 d DR U P D 2
C45 C 1.191(3) -0.138(4) 0.283(2) 0.214(18) Uani 0.5 1 d D U P E 1
H45A H 1.2796 -0.1178 0.3040 0.321 Uiso 0.5 1 d R U P E 1
H45B H 1.1483 -0.1900 0.3010 0.321 Uiso 0.5 1 d R U P E 1
H45C H 1.1665 -0.0814 0.3001 0.321 Uiso 0.5 1 d R U P E 1
O27 O 1.156(3) -0.171(3) 0.202(2) 0.240(16) Uani 0.5 1 d D U P E 1
H27 H 1.1788 -0.1339 0.1787 0.360 Uiso 0.5 1 d R U P E 1
O29 O 1.200(4) -0.162(2) 0.3811(19) 0.187(12) Uani 0.5 1 d D U P F 2
H29A H 1.1464 -0.1900 0.3992 0.281 Uiso 0.5 1 calc R U P F 2
C47 C 1.209(4) -0.232(2) 0.319(2) 0.179(15) Uani 0.5 1 d D U P F 2
H47A H 1.1444 -0.2445 0.2730 0.269 Uiso 0.5 1 d R U P F 2
H47B H 1.1990 -0.2929 0.3302 0.269 Uiso 0.5 1 d R U P F 2
H47C H 1.2897 -0.2066 0.3110 0.269 Uiso 0.5 1 d R U P F 2
C46 C 0.6265(11) 0.017(2) 0.5207(18) 0.124(10) Uani 0.5 1 d D U P . .
H46A H 0.7094 0.0537 0.5201 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46B H 0.5736 -0.0186 0.4681 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46C H 0.6302 -0.0289 0.5480 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46D H 0.6490 -0.0067 0.4744 0.186 Uiso 0.15(2) 1 d R U P G 2
H46E H 0.6448 -0.0172 0.5559 0.186 Uiso 0.15(2) 1 d R U P G 2
H46F H 0.6738 0.0880 0.5454 0.186 Uiso 0.15(2) 1 d R U P G 2
O28 O 0.578(4) 0.085(3) 0.558(2) 0.150(13) Uani 0.35(2) 1 d D U P G 1
H28A H 0.5026 0.0586 0.5479 0.225 Uiso 0.35(2) 1 d R U P G 1
O28' O 0.5000 0.0000 0.5000 0.131(19) Uani 0.30(4) 2 d DS U P G 2
H28B H 0.4866 0.0344 0.4734 0.197 Uiso 0.15(2) 1 d R U P G 2


_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 O5 2.239(5) . ?
Gd1 O3 2.360(5) 2_766 ?
Gd1 O1 2.437(5) . ?
Gd1 O15 2.439(5) . ?
Gd1 O16 2.499(5) . ?
Gd1 O2 2.507(5) . ?
Gd1 N8 2.534(7) 2_766 ?
Gd1 N11 2.544(6) . ?
Gd1 N9 2.695(6) . ?
Gd1 Gd2 3.9287(5) . ?
Gd2 O7 2.244(5) . ?
Gd2 O1 2.372(5) . ?
Gd2 O3 2.437(5) 2_766 ?
Gd2 O18 2.455(5) . ?
Gd2 O17 2.457(5) . ?
Gd2 O4 2.516(5) 2_766 ?
Gd2 N1 2.524(6) . ?
Gd2 N12 2.540(6) . ?
Gd2 N16 2.685(7) . ?
C1 O1 1.318(9) . ?
C1 C6 1.415(10) . ?
C1 C2 1.416(10) . ?
C2 C3 1.363(11) . ?
C2 O2 1.405(9) . ?
C3 C4 1.389(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(11) . ?
C5 H5 0.9500 . ?
C6 C8 1.435(11) . ?
C7 O2 1.443(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.298(10) . ?
C8 H8 0.9500 . ?
C9 N6 1.304(10) . ?
C9 N3 1.348(9) . ?
C9 N2 1.370(10) . ?
C10 N5 1.308(10) . ?
C10 N4 1.348(10) . ?
C10 N7 1.359(10) . ?
C11 N8 1.289(10) . ?
C11 C13 1.447(11) . ?
C11 H11 0.9500 . ?
C12 O3 1.324(9) . ?
C12 C17 1.417(10) . ?
C12 C13 1.424(11) . ?
C13 C14 1.413(11) . ?
C14 C15 1.350(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(10) . ?
C16 H16 0.9500 . ?
C17 O4 1.396(9) . ?
C18 O4 1.438(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O5 1.327(8) . ?
C19 C24 1.406(11) . ?
C19 C20 1.419(12) . ?
C20 O6 1.352(10) . ?
C20 C21 1.375(10) . ?
C21 C22 1.407(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(10) . ?
C23 H23 0.9500 . ?
C24 C26 1.441(11) . ?
C25 O6 1.416(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N9 1.306(9) . ?
C26 H26 0.9500 . ?
C27 N11 1.329(10) . ?
C27 N10 1.343(10) . ?
C27 N14 1.377(10) . ?
C28 N12 1.298(10) . ?
C28 N15 1.337(9) . ?
C28 N13 1.400(10) . ?
C29 N16 1.302(9) . ?
C29 C31 1.444(11) . ?
C29 H29 0.9500 . ?
C30 O7 1.317(10) . ?
C30 C31 1.391(11) . ?
C30 C35 1.434(11) . ?
C31 C32 1.408(11) . ?
C32 C33 1.354(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(11) . ?
C34 H34 0.9500 . ?
C35 O8 1.355(10) . ?
O8 C36 1.420(11) . ?
O8 C36' 1.43(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 O15 1.414(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O16 1.430(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 O18 1.408(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O19 1.403(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 O21 1.367(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 N2 1.412(8) . ?
N2 H2 0.8800 . ?
N3 N4 1.316(10) . ?
N5 N6 1.334(10) . ?
N7 N8 1.413(9) . ?
N7 H7 0.8800 . ?
N8 Gd1 2.534(7) 2_766 ?
N9 N10 1.393(9) . ?
N10 H10 0.8800 . ?
N11 N12 1.355(8) . ?
N13 N14 1.277(9) . ?
N15 N16 1.379(8) . ?
N15 H15A 0.8800 . ?
O3 Gd1 2.360(5) 2_766 ?
O3 Gd2 2.437(5) 2_766 ?
O4 Gd2 2.516(5) 2_766 ?
O15 H15B 0.9500 . ?
O16 H16A 0.9500 . ?
O18 H18 0.9500 . ?
O19 H19 0.8299 . ?
O21 H21A 0.8296 . ?
N17 O10 1.229(10) . ?
N17 O11 1.234(9) . ?
N17 O9 1.244(9) . ?
N19 O24 1.181(15) . ?
N19 O23 1.211(17) . ?
N19 O22 1.242(17) . ?
N18 O14 1.209(18) . ?
N18 O13 1.221(19) . ?
N18 O12 1.243(19) . ?
O25 C44 1.471(9) . ?
O25 H25 0.8299 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O17 C39' 1.405(9) . ?
O17 C39 1.417(9) . ?
O17 H17A 0.9500 . ?
O17 H17B 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
O26 H26A 0.8301 . ?
O26 H26B 0.8298 . ?
C45 O27 1.414(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O27 H27 0.8219 . ?
O29 C47 1.413(10) . ?
O29 H29A 0.8400 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 O28' 1.407(10) . ?
C46 O28 1.424(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
O28 H28A 0.8226 . ?
O28' H28B 0.8400 . ?

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
O5 Gd1 O3 144.91(19) . 2_766 ?
O5 Gd1 O1 138.54(18) . . ?
O3 Gd1 O1 67.31(16) 2_766 . ?
O5 Gd1 O15 87.14(19) . . ?
O3 Gd1 O15 74.20(16) 2_766 . ?
O1 Gd1 O15 134.21(17) . . ?
O5 Gd1 O16 77.23(18) . . ?
O3 Gd1 O16 99.95(17) 2_766 . ?
O1 Gd1 O16 69.73(18) . . ?
O15 Gd1 O16 142.9(2) . . ?
O5 Gd1 O2 82.72(19) . . ?
O3 Gd1 O2 130.44(16) 2_766 . ?
O1 Gd1 O2 64.20(15) . . ?
O15 Gd1 O2 138.98(18) . . ?
O16 Gd1 O2 72.57(19) . . ?
O5 Gd1 N8 73.9(2) . 2_766 ?
O3 Gd1 N8 72.31(19) 2_766 2_766 ?
O1 Gd1 N8 115.41(18) . 2_766 ?
O15 Gd1 N8 73.1(2) . 2_766 ?
O16 Gd1 N8 70.3(2) . 2_766 ?
O2 Gd1 N8 139.5(2) . 2_766 ?
O5 Gd1 N11 128.91(19) . . ?
O3 Gd1 N11 74.23(18) 2_766 . ?
O1 Gd1 N11 73.14(18) . . ?
O15 Gd1 N11 73.32(19) . . ?
O16 Gd1 N11 141.52(19) . . ?
O2 Gd1 N11 82.62(19) . . ?
N8 Gd1 N11 137.6(2) 2_766 . ?
O5 Gd1 N9 67.6(2) . . ?
O3 Gd1 N9 126.51(18) 2_766 . ?
O1 Gd1 N9 120.45(19) . . ?
O15 Gd1 N9 66.02(19) . . ?
O16 Gd1 N9 133.29(18) . . ?
O2 Gd1 N9 73.38(18) . . ?
N8 Gd1 N9 124.0(2) 2_766 . ?
N11 Gd1 N9 61.34(19) . . ?
O5 Gd1 Gd2 170.60(14) . . ?
O3 Gd1 Gd2 35.67(12) 2_766 . ?
O1 Gd1 Gd2 34.67(11) . . ?
O15 Gd1 Gd2 100.42(12) . . ?
O16 Gd1 Gd2 93.38(12) . . ?
O2 Gd1 Gd2 94.92(11) . . ?
N8 Gd1 Gd2 102.75(13) 2_766 . ?
N11 Gd1 Gd2 59.39(13) . . ?
N9 Gd1 Gd2 120.56(14) . . ?
O7 Gd2 O1 145.75(18) . . ?
O7 Gd2 O3 137.03(18) . 2_766 ?
O1 Gd2 O3 67.13(16) . 2_766 ?
O7 Gd2 O18 90.71(19) . . ?
O1 Gd2 O18 73.06(17) . . ?
O3 Gd2 O18 132.11(16) 2_766 . ?
O7 Gd2 O17 77.03(19) . . ?
O1 Gd2 O17 96.60(18) . . ?
O3 Gd2 O17 70.63(17) 2_766 . ?
O18 Gd2 O17 141.00(18) . . ?
O7 Gd2 O4 81.18(18) . 2_766 ?
O1 Gd2 O4 130.40(16) . 2_766 ?
O3 Gd2 O4 64.06(16) 2_766 2_766 ?
O18 Gd2 O4 139.72(18) . 2_766 ?
O17 Gd2 O4 75.47(18) . 2_766 ?
O7 Gd2 N1 74.1(2) . . ?
O1 Gd2 N1 72.17(18) . . ?
O3 Gd2 N1 117.96(19) 2_766 . ?
O18 Gd2 N1 71.2(2) . . ?
O17 Gd2 N1 69.9(2) . . ?
O4 Gd2 N1 140.94(19) 2_766 . ?
O7 Gd2 N12 129.2(2) . . ?
O1 Gd2 N12 74.78(18) . . ?
O3 Gd2 N12 73.10(18) 2_766 . ?
O18 Gd2 N12 71.65(18) . . ?
O17 Gd2 N12 143.16(19) . . ?
O4 Gd2 N12 83.25(18) 2_766 . ?
N1 Gd2 N12 135.8(2) . . ?
O7 Gd2 N16 67.57(19) . . ?
O1 Gd2 N16 126.89(18) . . ?
O3 Gd2 N16 121.35(18) 2_766 . ?
O18 Gd2 N16 65.65(18) . . ?
O17 Gd2 N16 136.49(18) . . ?
O4 Gd2 N16 74.86(19) 2_766 . ?
N1 Gd2 N16 120.4(2) . . ?
N12 Gd2 N16 61.76(19) . . ?
O7 Gd2 Gd1 169.09(15) . . ?
O1 Gd2 Gd1 35.76(11) . . ?
O3 Gd2 Gd1 34.39(11) 2_766 . ?
O18 Gd2 Gd1 98.75(12) . . ?
O17 Gd2 Gd1 92.14(12) . . ?
O4 Gd2 Gd1 94.88(11) 2_766 . ?
N1 Gd2 Gd1 103.74(14) . . ?
N12 Gd2 Gd1 59.76(14) . . ?
N16 Gd2 Gd1 121.40(13) . . ?
O1 C1 C6 124.3(7) . . ?
O1 C1 C2 119.9(7) . . ?
C6 C1 C2 115.9(7) . . ?
C3 C2 O2 124.0(7) . . ?
C3 C2 C1 123.0(7) . . ?
O2 C2 C1 113.1(7) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.5(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.5(7) . . ?
C5 C6 C8 115.0(7) . . ?
C1 C6 C8 125.3(7) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 124.9(7) . . ?
N1 C8 H8 117.5 . . ?
C6 C8 H8 117.5 . . ?
N6 C9 N3 124.0(8) . . ?
N6 C9 N2 121.8(7) . . ?
N3 C9 N2 114.2(7) . . ?
N5 C10 N4 124.2(8) . . ?
N5 C10 N7 121.8(8) . . ?
N4 C10 N7 113.9(7) . . ?
N8 C11 C13 126.1(8) . . ?
N8 C11 H11 117.0 . . ?
C13 C11 H11 117.0 . . ?
O3 C12 C17 119.5(7) . . ?
O3 C12 C13 124.5(7) . . ?
C17 C12 C13 115.9(7) . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 C11 115.3(8) . . ?
C12 C13 C11 124.4(7) . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.1(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 O4 123.5(7) . . ?
C16 C17 C12 123.0(8) . . ?
O4 C17 C12 113.5(6) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C24 122.4(8) . . ?
O5 C19 C20 118.8(7) . . ?
C24 C19 C20 118.8(7) . . ?
O6 C20 C21 124.5(8) . . ?
O6 C20 C19 115.0(7) . . ?
C21 C20 C19 120.5(8) . . ?
C20 C21 C22 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 119.9(8) . . ?
C19 C24 C26 123.6(7) . . ?
C23 C24 C26 116.5(8) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 C24 125.1(8) . . ?
N9 C26 H26 117.5 . . ?
C24 C26 H26 117.5 . . ?
N11 C27 N10 120.9(8) . . ?
N11 C27 N14 125.6(7) . . ?
N10 C27 N14 113.5(7) . . ?
N12 C28 N15 122.6(7) . . ?
N12 C28 N13 125.1(7) . . ?
N15 C28 N13 112.3(7) . . ?
N16 C29 C31 125.7(8) . . ?
N16 C29 H29 117.2 . . ?
C31 C29 H29 117.2 . . ?
O7 C30 C31 122.9(7) . . ?
O7 C30 C35 119.1(7) . . ?
C31 C30 C35 117.9(8) . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 C29 123.1(7) . . ?
C32 C31 C29 116.6(8) . . ?
C33 C32 C31 121.3(9) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 118.9(8) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
O8 C35 C34 126.0(8) . . ?
O8 C35 C30 114.5(7) . . ?
C34 C35 C30 119.3(8) . . ?
C35 O8 C36 117.2(8) . . ?
C35 O8 C36' 116(3) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C36' H36D 109.5 . . ?
O8 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
O8 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 H38A 109.5 . . ?
O16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O18 C40 H40A 109.5 . . ?
O18 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O18 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O19 C41 H41A 109.5 . . ?
O19 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O19 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O21 C43 H43A 109.5 . . ?
O21 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O21 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 N1 N2 113.8(6) . . ?
C8 N1 Gd2 128.8(5) . . ?
N2 N1 Gd2 117.0(5) . . ?
C9 N2 N1 120.5(6) . . ?
C9 N2 H2 119.8 . . ?
N1 N2 H2 119.8 . . ?
N4 N3 C9 118.0(7) . . ?
N3 N4 C10 116.8(7) . . ?
C10 N5 N6 118.2(8) . . ?
C9 N6 N5 117.6(7) . . ?
C10 N7 N8 120.3(6) . . ?
C10 N7 H7 119.8 . . ?
N8 N7 H7 119.8 . . ?
C11 N8 N7 113.0(7) . . ?
C11 N8 Gd1 129.1(6) . 2_766 ?
N7 N8 Gd1 117.3(5) . 2_766 ?
C26 N9 N10 111.6(7) . . ?
C26 N9 Gd1 131.1(6) . . ?
N10 N9 Gd1 116.8(4) . . ?
C27 N10 N9 117.6(7) . . ?
C27 N10 H10 121.2 . . ?
N9 N10 H10 121.2 . . ?
C27 N11 N12 116.1(6) . . ?
C27 N11 Gd1 123.1(5) . . ?
N12 N11 Gd1 120.7(4) . . ?
C28 N12 N11 118.3(6) . . ?
C28 N12 Gd2 121.4(5) . . ?
N11 N12 Gd2 120.0(5) . . ?
N14 N13 C28 117.0(7) . . ?
N13 N14 C27 117.8(7) . . ?
C28 N15 N16 118.0(7) . . ?
C28 N15 H15A 121.0 . . ?
N16 N15 H15A 121.0 . . ?
C29 N16 N15 112.9(7) . . ?
C29 N16 Gd2 130.7(5) . . ?
N15 N16 Gd2 115.5(4) . . ?
C2 O2 C7 114.3(6) . . ?
C2 O2 Gd1 117.7(4) . . ?
C7 O2 Gd1 125.5(5) . . ?
C12 O3 Gd1 132.1(4) . 2_766 ?
C12 O3 Gd2 117.9(4) . 2_766 ?
Gd1 O3 Gd2 109.94(19) 2_766 2_766 ?
C17 O4 C18 114.9(6) . . ?
C17 O4 Gd2 115.8(4) . 2_766 ?
C18 O4 Gd2 124.8(5) . 2_766 ?
C19 O5 Gd1 149.5(6) . . ?
C1 O1 Gd2 130.2(4) . . ?
C1 O1 Gd1 119.4(4) . . ?
Gd2 O1 Gd1 109.57(18) . . ?
C20 O6 C25 117.2(6) . . ?
C30 O7 Gd2 149.3(5) . . ?
C37 O15 Gd1 130.3(5) . . ?
C37 O15 H15B 114.9 . . ?
Gd1 O15 H15B 114.9 . . ?
C38 O16 Gd1 131.3(6) . . ?
C38 O16 H16A 114.3 . . ?
Gd1 O16 H16A 114.3 . . ?
C40 O18 Gd2 127.4(5) . . ?
C40 O18 H18 116.3 . . ?
Gd2 O18 H18 116.3 . . ?
C41 O19 H19 114.0 . . ?
C43 O21 H21A 100.0 . . ?
O10 N17 O11 120.7(9) . . ?
O10 N17 O9 119.0(9) . . ?
O11 N17 O9 120.4(9) . . ?
O24 N19 O23 113(2) . . ?
O24 N19 O22 132(2) . . ?
O23 N19 O22 115(2) . . ?
O14 N18 O13 119(2) . . ?
O14 N18 O12 123(3) . . ?
O13 N18 O12 118(2) . . ?
C44 O25 H25 103.3 . . ?
O25 C44 H44A 109.5 . . ?
O25 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O25 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39' O17 Gd2 133.4(10) . . ?
C39 O17 Gd2 136.5(8) . . ?
C39 O17 H17A 111.8 . . ?
Gd2 O17 H17A 111.8 . . ?
C39' O17 H17B 113.3 . . ?
Gd2 O17 H17B 113.3 . . ?
O17 C39 H39A 109.5 . . ?
O17 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O17 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O17 C39' H39D 109.5 . . ?
O17 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
O17 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
H26A O26 H26B 109.1 . . ?
O27 C45 H45A 110.4 . . ?
O27 C45 H45B 110.1 . . ?
H45A C45 H45B 109.5 . . ?
O27 C45 H45C 107.9 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 O27 H27 121.4 . . ?
C47 O29 H29A 109.5 . . ?
O29 C47 H47A 109.1 . . ?
O29 C47 H47B 109.6 . . ?
H47A C47 H47B 109.5 . . ?
O29 C47 H47C 109.8 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O28 C46 H46A 109.5 . . ?
O28 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O28 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O28' C46 H46D 108.6 . . ?
O28' C46 H46E 109.9 . . ?
H46D C46 H46E 109.5 . . ?
O28' C46 H46F 109.9 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C46 O28 H28A 110.4 . . ?
C46 O28' H28B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.7(8) . . . . ?
C6 C1 C2 C3 -2.3(13) . . . . ?
O1 C1 C2 O2 -3.1(11) . . . . ?
C6 C1 C2 O2 175.9(7) . . . . ?
O2 C2 C3 C4 -177.1(9) . . . . ?
C1 C2 C3 C4 0.9(15) . . . . ?
C2 C3 C4 C5 1.9(15) . . . . ?
C3 C4 C5 C6 -3.2(16) . . . . ?
C4 C5 C6 C1 1.7(15) . . . . ?
C4 C5 C6 C8 177.6(9) . . . . ?
O1 C1 C6 C5 -180.0(8) . . . . ?
C2 C1 C6 C5 1.0(12) . . . . ?
O1 C1 C6 C8 4.6(14) . . . . ?
C2 C1 C6 C8 -174.4(8) . . . . ?
C5 C6 C8 N1 169.8(9) . . . . ?
C1 C6 C8 N1 -14.5(14) . . . . ?
O3 C12 C13 C14 -178.2(7) . . . . ?
C17 C12 C13 C14 -0.9(11) . . . . ?
O3 C12 C13 C11 -2.2(12) . . . . ?
C17 C12 C13 C11 175.1(7) . . . . ?
N8 C11 C13 C14 -173.7(7) . . . . ?
N8 C11 C13 C12 10.1(12) . . . . ?
C12 C13 C14 C15 -1.2(12) . . . . ?
C11 C13 C14 C15 -177.6(8) . . . . ?
C13 C14 C15 C16 2.0(13) . . . . ?
C14 C15 C16 C17 -0.5(13) . . . . ?
C15 C16 C17 O4 176.8(7) . . . . ?
C15 C16 C17 C12 -1.7(12) . . . . ?
O3 C12 C17 C16 179.8(7) . . . . ?
C13 C12 C17 C16 2.4(11) . . . . ?
O3 C12 C17 O4 1.1(10) . . . . ?
C13 C12 C17 O4 -176.3(6) . . . . ?
O5 C19 C20 O6 0.0(11) . . . . ?
C24 C19 C20 O6 179.3(7) . . . . ?
O5 C19 C20 C21 -178.0(8) . . . . ?
C24 C19 C20 C21 1.3(13) . . . . ?
O6 C20 C21 C22 179.0(8) . . . . ?
C19 C20 C21 C22 -3.3(13) . . . . ?
C20 C21 C22 C23 3.1(14) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
O5 C19 C24 C23 -179.8(7) . . . . ?
C20 C19 C24 C23 1.0(12) . . . . ?
O5 C19 C24 C26 1.7(12) . . . . ?
C20 C19 C24 C26 -177.6(8) . . . . ?
C22 C23 C24 C19 -1.2(13) . . . . ?
C22 C23 C24 C26 177.5(8) . . . . ?
C19 C24 C26 N9 6.6(13) . . . . ?
C23 C24 C26 N9 -172.0(8) . . . . ?
O7 C30 C31 C32 -178.6(8) . . . . ?
C35 C30 C31 C32 3.7(12) . . . . ?
O7 C30 C31 C29 -0.4(13) . . . . ?
C35 C30 C31 C29 -178.1(8) . . . . ?
N16 C29 C31 C30 7.5(13) . . . . ?
N16 C29 C31 C32 -174.3(8) . . . . ?
C30 C31 C32 C33 -2.5(13) . . . . ?
C29 C31 C32 C33 179.2(8) . . . . ?
C31 C32 C33 C34 1.0(14) . . . . ?
C32 C33 C34 C35 -1.0(15) . . . . ?
C33 C34 C35 O8 177.4(9) . . . . ?
C33 C34 C35 C30 2.4(14) . . . . ?
O7 C30 C35 O8 3.0(12) . . . . ?
C31 C30 C35 O8 -179.3(8) . . . . ?
O7 C30 C35 C34 178.6(8) . . . . ?
C31 C30 C35 C34 -3.7(13) . . . . ?
C34 C35 O8 C36 6(3) . . . . ?
C30 C35 O8 C36 -179(3) . . . . ?
C34 C35 O8 C36' -20(8) . . . . ?
C30 C35 O8 C36' 156(8) . . . . ?
C6 C8 N1 N2 175.4(8) . . . . ?
C6 C8 N1 Gd2 -12.0(13) . . . . ?
N6 C9 N2 N1 16.4(12) . . . . ?
N3 C9 N2 N1 -161.2(7) . . . . ?
C8 N1 N2 C9 -66.8(10) . . . . ?
Gd2 N1 N2 C9 119.7(7) . . . . ?
N6 C9 N3 N4 9.5(13) . . . . ?
N2 C9 N3 N4 -172.9(7) . . . . ?
C9 N3 N4 C10 -0.4(12) . . . . ?
N5 C10 N4 N3 -8.9(14) . . . . ?
N7 C10 N4 N3 174.0(7) . . . . ?
N4 C10 N5 N6 9.3(15) . . . . ?
N7 C10 N5 N6 -173.8(8) . . . . ?
N3 C9 N6 N5 -9.2(14) . . . . ?
N2 C9 N6 N5 173.4(8) . . . . ?
C10 N5 N6 C9 -0.2(14) . . . . ?
N5 C10 N7 N8 -15.9(13) . . . . ?
N4 C10 N7 N8 161.4(7) . . . . ?
C13 C11 N8 N7 -175.5(7) . . . . ?
C13 C11 N8 Gd1 13.1(11) . . . 2_766 ?
C10 N7 N8 C11 64.1(9) . . . . ?
C10 N7 N8 Gd1 -123.4(7) . . . 2_766 ?
C24 C26 N9 N10 177.1(7) . . . . ?
C24 C26 N9 Gd1 -12.0(11) . . . . ?
N11 C27 N10 N9 -7.3(11) . . . . ?
N14 C27 N10 N9 174.6(7) . . . . ?
C26 N9 N10 C27 178.3(7) . . . . ?
Gd1 N9 N10 C27 6.0(9) . . . . ?
N10 C27 N11 N12 -177.8(7) . . . . ?
N14 C27 N11 N12 0.1(11) . . . . ?
N10 C27 N11 Gd1 4.9(10) . . . . ?
N14 C27 N11 Gd1 -177.2(6) . . . . ?
N15 C28 N12 N11 178.4(7) . . . . ?
N13 C28 N12 N11 -2.1(12) . . . . ?
N15 C28 N12 Gd2 -8.1(11) . . . . ?
N13 C28 N12 Gd2 171.4(6) . . . . ?
C27 N11 N12 C28 0.8(10) . . . . ?
Gd1 N11 N12 C28 178.2(5) . . . . ?
C27 N11 N12 Gd2 -172.8(5) . . . . ?
Gd1 N11 N12 Gd2 4.6(7) . . . . ?
N12 C28 N13 N14 2.5(12) . . . . ?
N15 C28 N13 N14 -178.0(7) . . . . ?
C28 N13 N14 C27 -1.4(11) . . . . ?
N11 C27 N14 N13 0.3(12) . . . . ?
N10 C27 N14 N13 178.3(7) . . . . ?
N12 C28 N15 N16 0.7(12) . . . . ?
N13 C28 N15 N16 -178.8(6) . . . . ?
C31 C29 N16 N15 179.1(7) . . . . ?
C31 C29 N16 Gd2 -12.3(12) . . . . ?
C28 N15 N16 C29 176.6(7) . . . . ?
C28 N15 N16 Gd2 6.2(9) . . . . ?
C3 C2 O2 C7 -0.8(12) . . . . ?
C1 C2 O2 C7 -179.0(8) . . . . ?
C3 C2 O2 Gd1 162.4(7) . . . . ?
C1 C2 O2 Gd1 -15.8(9) . . . . ?
C17 C12 O3 Gd1 151.0(5) . . . 2_766 ?
C13 C12 O3 Gd1 -31.8(11) . . . 2_766 ?
C17 C12 O3 Gd2 -25.1(9) . . . 2_766 ?
C13 C12 O3 Gd2 152.1(6) . . . 2_766 ?
C16 C17 O4 C18 0.8(11) . . . . ?
C12 C17 O4 C18 179.5(6) . . . . ?
C16 C17 O4 Gd2 -156.6(6) . . . 2_766 ?
C12 C17 O4 Gd2 22.1(8) . . . 2_766 ?
C24 C19 O5 Gd1 -4.9(15) . . . . ?
C20 C19 O5 Gd1 174.3(7) . . . . ?
C6 C1 O1 Gd2 34.1(11) . . . . ?
C2 C1 O1 Gd2 -147.0(6) . . . . ?
C6 C1 O1 Gd1 -157.5(6) . . . . ?
C2 C1 O1 Gd1 21.5(10) . . . . ?
C21 C20 O6 C25 -6.3(12) . . . . ?
C19 C20 O6 C25 175.8(8) . . . . ?
C31 C30 O7 Gd2 -1.0(16) . . . . ?
C35 C30 O7 Gd2 176.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O26 0.95 2.56 3.120(18) 117.9 1_455
C7 H7A O22 0.98 2.63 3.39(3) 134.5 .
C7 H7B N9 0.98 2.54 3.203(11) 125.0 .
C8 H8 O28 0.95 2.52 3.34(3) 145.5 .
C18 H18A O22 0.98 2.52 3.47(2) 162.7 2_666
C18 H18B N16 0.98 2.55 3.260(11) 129.5 2_766
C25 H25B N4 0.98 2.65 3.337(11) 127.2 2_766
C29 H29 O9 0.95 2.57 3.404(11) 147.1 2_656
C36' H36E N3 0.98 2.66 3.18(9) 113.2 .
C37 H37A O11 0.98 2.65 3.291(12) 123.4 1_554
C37 H37B N9 0.98 2.70 3.229(12) 114.3 .
C38 H38C O5 0.98 2.63 3.246(11) 120.8 .
C38 H38C O6 0.98 2.61 3.520(12) 155.2 .
C40 H40C O28 0.98 2.63 3.45(3) 141.2 2_656
C43 H43C O27 0.98 2.22 3.06(5) 142.9 2_656
N2 H2 O8 0.88 2.50 3.192(9) 135.7 .
N7 H7 O6 0.88 2.43 3.157(8) 140.1 2_766
N10 H10 O19 0.88 1.95 2.733(9) 146.6 1_554
N15 H15A O9 0.88 2.08 2.937(10) 165.8 2_656
N15 H15A O10 0.88 2.59 3.133(11) 120.8 2_656
O15 H15B N17 0.95 2.48 3.367(10) 156.1 1_554
O15 H15B O9 0.95 1.88 2.779(9) 156.0 1_554
O15 H15B O11 0.95 2.42 3.131(9) 131.2 1_554
O16 H16A O12 0.95 2.05 2.90(3) 147.2 .
O16 H16A O14 0.95 1.98 2.89(2) 160.3 2_766
O16 H16A O25 0.95 2.02 2.739(13) 130.5 2_766
O18 H18 N19 0.95 2.53 3.456(18) 165.1 .
O18 H18 O24 0.95 1.78 2.641(11) 149.7 .
O19 H19 O21 0.83 1.80 2.632(10) 179.6 .
O21 H21A O11 0.83 2.00 2.826(11) 179.7 1_455
O17 H17B O26 0.95 1.65 2.592(16) 172.7 .
O26 H26A O8 0.83 1.87 2.697(18) 178.8 .
O26 H26B O22 0.83 2.23 3.06(3) 178.0 1_655
O26 H26B O23 0.83 2.59 3.18(3) 129.2 1_655
C45 H45A O28 0.98 2.66 3.40(6) 132.6 2_756
O27 H27 O10 0.82 2.55 3.07(4) 122.3 2_756
O29 H29A N5 0.84 2.61 3.34(3) 145.9 2_756
O29 H29A N6 0.84 2.41 3.13(3) 144.2 2_756
C46 H46B O28 0.98 1.68 2.39(5) 125.9 2_656
C46 H46F O29 0.98 1.69 2.50(5) 137.7 2_756
O28 H28A O28 0.82 2.33 2.75(9) 111.9 2_656

_refine_diff_density_max         1.638
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.148






# start Validation Reply Form

_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O17    -- >H17A   ...     Please Check 
RESPONSE: O17-H17A forms H-bond with O14 (2-x,1-y,1-z).
O25-H25 forms H-bond with O13.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1518373'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H96 Dy4 N32 O24, 4(N O3), 8.07(C H4 O), 0.65(H2 O)'
_chemical_formula_sum            'C88.07 H129.59 Dy4 N36 O44.72'
_chemical_formula_weight         3058.22

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'
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'
Dy Dy -0.1892 4.4098 '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                   11.8906(4)
_cell_length_b                   15.1106(5)
_cell_length_c                   18.9649(6)
_cell_angle_alpha                104.4000(10)
_cell_angle_beta                 100.958(2)
_cell_angle_gamma                107.6140(10)
_cell_volume                     3012.97(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.37
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.551
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33780
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10888
_reflns_number_gt                8298
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;

OCCUPANCY

N(18)O3 nitrate anion is disordered over two positions, each 
one is x = 23.19% occupied.
C(44)-O(25) methanol molecule "overlaps" with this nitrate, 
it was modelled as 1-2x = 53.6% occupied. 
C(39')-O(17) methanol molecule also "overlaps" with this 
nitrate, it was modelled as y = 32.5% occupied. y < 1-2x makes 
sense.
The second position for this methanol, O(17)-C(39), is 
1-y = 67.5% occupied.
O(26) water molecule is y = 32.5% occupied.
N(19)O3 nitrate is 1-x = 76.81% occupied.

C(36)/C(36') methyl group is disordered over two positions 
with 50:50 % occupancies.
C(45)-O(27) / C(47)-O(29) methanol molecule is disordered 
over two positions with 50:50 % occupancies.
C(46)-O(28) / C(46)-O(28') methanol molecule is located at 
an inversion centre; it is disordered over four positions 
with 36:36:14:14 % occupancies.
(C(41)-O(19), C(43)-O(21) methanol molecules and N(17)O3 
nitrate anion are fully occupied).


ADP and BOND LENGTH

Restraints on ADPs (RIGU, SIMU, ISOR) were applied to:
N(18)O3,N(19)O3 nitrate anions,
C39-O17, C39'-O17, C43-O21, C44-O25, C45-O27, C46-O28, 
C46-O28', C47-O29 methanol molecules,
C35-O8-C36, C35-O8-C36' groups.

ADPs of C19, C30 and O14 atoms were refined as isotropical.

Bond length restraints (DFIX) were applied to:
O15-C37, O16-C38, O17-C39, O17-C39', O18-C40,
O19-C41, O21-C43, O25-C44, O27-C45, O28-C46, O28'-C46,
O29-C47 methanol molecules.

Bond length restraints (SADI) were applied to 1,2- and
1,3-distances in N(17)O3, N(18)O3, and N(19)O3 nitrate 
anions.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+20.8150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10888
_refine_ls_number_parameters     882
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.065
_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 0.61429(3) 0.38936(2) 0.23579(2) 0.02343(11) Uani 1 1 d . . . . .
Dy2 Dy 0.70239(3) 0.16466(2) 0.25261(2) 0.02266(11) Uani 1 1 d . . . . .
C1 C 0.5377(7) 0.2647(5) 0.3480(4) 0.0265(16) Uani 1 1 d . . . . .
C2 C 0.4390(7) 0.2992(5) 0.3403(4) 0.0309(17) Uani 1 1 d . . . . .
C3 C 0.3628(8) 0.2941(7) 0.3852(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.2977 0.3179 0.3771 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3801(9) 0.2538(8) 0.4438(6) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.3257 0.2479 0.4747 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4763(9) 0.2235(7) 0.4551(5) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.4910 0.1990 0.4962 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5544(7) 0.2268(6) 0.4089(4) 0.0327(18) Uani 1 1 d . . . . .
C7 C 0.3315(9) 0.3781(8) 0.2736(6) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.2521 0.3231 0.2557 0.078 Uiso 1 1 calc R U . . .
H7B H 0.3374 0.4129 0.2364 0.078 Uiso 1 1 calc R U . . .
H7C H 0.3380 0.4234 0.3226 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6557(8) 0.1954(6) 0.4306(5) 0.0356(19) Uani 1 1 d . . . . .
H8 H 0.6703 0.1856 0.4786 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9129(7) 0.2222(6) 0.4902(4) 0.0353(19) Uani 1 1 d . . . . .
C10 C 1.0809(7) 0.3319(5) 0.6147(4) 0.0331(18) Uani 1 1 d . . . . .
C11 C 1.0805(8) 0.4752(6) 0.7476(4) 0.0347(19) Uani 1 1 d . . . . .
H11 H 1.0150 0.4139 0.7349 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1412(7) 0.6603(5) 0.8008(4) 0.0273(16) Uani 1 1 d . . . . .
C13 C 1.0654(7) 0.5627(5) 0.7894(4) 0.0293(17) Uani 1 1 d . . . . .
C14 C 0.9597(7) 0.5452(6) 0.8153(5) 0.0371(19) Uani 1 1 d . . . . .
H14 H 0.9082 0.4794 0.8065 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9292(8) 0.6199(7) 0.8525(5) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.8588 0.6064 0.8706 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0018(8) 0.7158(6) 0.8635(5) 0.0387(19) Uani 1 1 d . . . . .
H16 H 0.9813 0.7684 0.8895 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1025(7) 0.7354(5) 0.8374(4) 0.0275(16) Uani 1 1 d . . . . .
C18 C 1.1381(8) 0.9061(6) 0.8776(5) 0.041(2) Uani 1 1 d . . . . .
H18A H 1.0552 0.8957 0.8481 0.061 Uiso 1 1 calc R U . . .
H18B H 1.1959 0.9696 0.8800 0.061 Uiso 1 1 calc R U . . .
H18C H 1.1376 0.9059 0.9291 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5129(7) 0.5773(6) 0.2240(4) 0.0311(17) Uiso 1 1 d . . . . .
C20 C 0.5320(8) 0.6711(6) 0.2688(5) 0.0352(18) Uani 1 1 d . . . . .
C21 C 0.4644(8) 0.7227(6) 0.2436(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.4821 0.7887 0.2731 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3689(9) 0.6783(7) 0.1745(6) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.3216 0.7139 0.1582 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3448(8) 0.5852(6) 0.1317(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.2809 0.5563 0.0850 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4128(7) 0.5299(6) 0.1550(5) 0.0336(18) Uani 1 1 d . . . . .
C25 C 0.6607(8) 0.8082(6) 0.3764(5) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.6801 0.8496 0.3446 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7329 0.8277 0.4199 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5915 0.8162 0.3946 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3770(7) 0.4306(6) 0.1086(4) 0.0327(18) Uani 1 1 d . . . . .
H26 H 0.3167 0.4097 0.0610 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4019(7) 0.2028(5) 0.0799(4) 0.0276(16) Uani 1 1 d . . . . .
C28 C 0.4656(7) 0.0581(5) 0.0891(4) 0.0297(17) Uani 1 1 d . . . . .
C29 C 0.6105(7) -0.0924(5) 0.1396(4) 0.0326(18) Uani 1 1 d . . . . .
H29 H 0.5507 -0.1496 0.1011 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7928(7) -0.0321(5) 0.2536(4) 0.0282(16) Uiso 1 1 d . . . . .
C31 C 0.7102(7) -0.1046(6) 0.1882(5) 0.0329(18) Uani 1 1 d . . . . .
C32 C 0.7178(8) -0.1985(6) 0.1694(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.6583 -0.2501 0.1264 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8088(9) -0.2166(6) 0.2117(5) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.8136 -0.2799 0.1981 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8944(9) -0.1418(6) 0.2749(5) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.9572 -0.1547 0.3049 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8904(8) -0.0498(6) 0.2951(5) 0.041(2) Uani 1 1 d D U . . .
O8 O 0.9687(6) 0.0290(4) 0.3565(3) 0.0542(19) Uani 1 1 d D U . . .
C36 C 1.052(7) 0.008(4) 0.410(4) 0.08(3) Uani 0.5 1 d D U P A 1
H36A H 1.0051 -0.0332 0.4348 0.121 Uiso 0.5 1 calc R U P A 1
H36B H 1.1103 0.0700 0.4483 0.121 Uiso 0.5 1 calc R U P A 1
H36C H 1.0973 -0.0261 0.3831 0.121 Uiso 0.5 1 calc R U P A 1
C36' C 1.071(7) 0.015(4) 0.400(4) 0.065(13) Uani 0.5 1 d D U P A 2
H36D H 1.1194 0.0749 0.4432 0.097 Uiso 0.5 1 calc R U P A 2
H36E H 1.1231 0.0012 0.3676 0.097 Uiso 0.5 1 calc R U P A 2
H36F H 1.0405 -0.0402 0.4181 0.097 Uiso 0.5 1 calc R U P A 2
C37 C 0.6668(10) 0.4780(7) 0.0865(6) 0.058(3) Uani 1 1 d D . . . .
H37A H 0.6887 0.4612 0.0390 0.087 Uiso 1 1 calc R U . . .
H37B H 0.5862 0.4844 0.0760 0.087 Uiso 1 1 calc R U . . .
H37C H 0.7291 0.5404 0.1219 0.087 Uiso 1 1 calc R U . . .
C38 C 0.6432(10) 0.5352(7) 0.4238(5) 0.059(3) Uani 1 1 d D . . . .
H38A H 0.7137 0.5840 0.4658 0.088 Uiso 1 1 calc R U . . .
H38B H 0.5837 0.4964 0.4441 0.088 Uiso 1 1 calc R U . . .
H38C H 0.6039 0.5688 0.3949 0.088 Uiso 1 1 calc R U . . .
C40 C 0.4886(10) -0.0206(7) 0.2891(6) 0.064(3) Uani 1 1 d D . . . .
H40A H 0.5615 -0.0383 0.2944 0.096 Uiso 1 1 d R U . . .
H40B H 0.4178 -0.0760 0.2516 0.096 Uiso 1 1 d R U . . .
H40C H 0.4719 -0.0045 0.3386 0.096 Uiso 1 1 d R U . . .
C41 C 0.0473(11) 0.1278(7) 0.9434(8) 0.091(4) Uani 1 1 d D . . . .
H41A H 0.0721 0.0824 0.9659 0.137 Uiso 1 1 calc R U . . .
H41B H 0.0541 0.1143 0.8914 0.137 Uiso 1 1 calc R U . . .
H41C H -0.0382 0.1189 0.9424 0.137 Uiso 1 1 calc R U . . .
C43 C 0.009(2) 0.388(2) 0.9061(13) 0.211(11) Uani 1 1 d D U . . .
H43A H 0.0918 0.4204 0.9028 0.316 Uiso 1 1 calc R U . . .
H43B H -0.0310 0.4356 0.9161 0.316 Uiso 1 1 calc R U . . .
H43C H -0.0398 0.3350 0.8580 0.316 Uiso 1 1 calc R U . . .
N1 N 0.7272(6) 0.1798(4) 0.3901(3) 0.0302(15) Uani 1 1 d . . . . .
N2 N 0.8235(6) 0.1555(5) 0.4265(4) 0.0342(16) Uani 1 1 d . . . . .
H2 H 0.8258 0.0969 0.4079 0.041 Uiso 1 1 calc R U . . .
N3 N 1.0157(7) 0.2016(5) 0.5053(4) 0.0428(18) Uani 1 1 d . . . . .
N4 N 1.1020(7) 0.2579(5) 0.5694(4) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.9881(8) 0.3598(6) 0.5942(5) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.9009(7) 0.3026(6) 0.5284(5) 0.062(3) Uani 1 1 d . . . . .
N7 N 1.1682(6) 0.3810(4) 0.6831(4) 0.0331(15) Uani 1 1 d . . . . .
H7 H 1.2186 0.3539 0.7004 0.040 Uiso 1 1 calc R U . . .
N8 N 1.1779(6) 0.4747(4) 0.7263(3) 0.0301(15) Uani 1 1 d . . . . .
N9 N 0.4186(6) 0.3659(4) 0.1249(3) 0.0271(14) Uani 1 1 d . . . . .
N10 N 0.3636(6) 0.2748(5) 0.0695(4) 0.0382(17) Uani 1 1 d . . . . .
H10 H 0.3052 0.2641 0.0287 0.046 Uiso 1 1 calc R U . . .
N11 N 0.4974(5) 0.2207(4) 0.1368(3) 0.0259(13) Uani 1 1 d . . . . .
N12 N 0.5310(5) 0.1434(4) 0.1408(3) 0.0250(13) Uani 1 1 d . . . . .
N13 N 0.3636(6) 0.0395(5) 0.0307(4) 0.0417(18) Uani 1 1 d . . . . .
N14 N 0.3316(7) 0.1120(5) 0.0265(4) 0.0409(18) Uani 1 1 d . . . . .
N15 N 0.4944(6) -0.0205(4) 0.0882(4) 0.0344(16) Uani 1 1 d . . . . .
H15A H 0.4501 -0.0778 0.0530 0.041 Uiso 1 1 calc R U . . .
N16 N 0.5963(5) -0.0100(4) 0.1443(3) 0.0281(14) Uani 1 1 d . . . . .
O2 O 0.4302(5) 0.3412(4) 0.2826(3) 0.0346(13) Uani 1 1 d . . . . .
O3 O 1.2400(4) 0.6841(3) 0.7774(3) 0.0261(11) Uani 1 1 d . . . . .
O4 O 1.1758(5) 0.8285(4) 0.8413(3) 0.0323(12) Uani 1 1 d . . . . .
O5 O 0.5759(5) 0.5255(4) 0.2477(3) 0.0323(12) Uani 1 1 d . . . . .
O1 O 0.6045(4) 0.2699(3) 0.3009(3) 0.0253(11) Uani 1 1 d . . . . .
O6 O 0.6283(5) 0.7078(4) 0.3326(3) 0.0405(14) Uani 1 1 d . . . . .
O7 O 0.7907(5) 0.0598(4) 0.2728(3) 0.0343(13) Uani 1 1 d . . . . .
O15 O 0.6616(5) 0.4031(4) 0.1193(3) 0.0368(13) Uani 1 1 d D . . . .
H15B H 0.6794 0.3499 0.0914 0.044 Uiso 1 1 calc R U . . .
O16 O 0.6843(5) 0.4723(4) 0.3753(3) 0.0392(14) Uani 1 1 d D . . . .
H16A H 0.7513 0.4595 0.4010 0.047 Uiso 1 1 calc R U . . .
O18 O 0.5100(5) 0.0606(4) 0.2632(3) 0.0358(13) Uani 1 1 d D . . . .
H18 H 0.4402 0.0770 0.2477 0.043 Uiso 1 1 calc R U . . .
O19 O 0.1243(6) 0.2248(5) 0.9870(4) 0.073(2) Uani 1 1 d D . . . .
H19 H 0.0956 0.2668 0.9813 0.109 Uiso 1 1 d R U . . .
O21 O 0.0175(11) 0.3487(10) 0.9638(8) 0.139(4) Uani 1 1 d D U . . .
H21A H -0.0469 0.3440 0.9758 0.208 Uiso 1 1 d R U . . .
N17 N 0.7340(7) 0.2517(5) 0.9887(4) 0.054(2) Uani 1 1 d D . . . .
O9 O 0.6428(7) 0.2287(5) 1.0123(4) 0.066(2) Uani 1 1 d D . . . .
O10 O 0.7532(8) 0.1867(5) 0.9449(5) 0.089(3) Uani 1 1 d D . . . .
O11 O 0.8040(6) 0.3379(5) 1.0081(4) 0.064(2) Uani 1 1 d D . . . .
N19 N 0.2240(16) 0.0724(14) 0.2110(10) 0.156(7) Uani 0.7680(13) 1 d D U P B 2
O22 O 0.177(3) 0.125(2) 0.1867(18) 0.273(13) Uani 0.7680(13) 1 d D U P B 2
O23 O 0.193(3) 0.043(2) 0.2615(16) 0.275(15) Uani 0.7680(13) 1 d D U P B 2
O24 O 0.2918(11) 0.0399(13) 0.1815(7) 0.130(6) Uani 0.7680(13) 1 d D U P B 2
N18 N 1.015(3) 0.510(4) 0.5090(19) 0.046(7) Uani 0.2320(13) 1 d D U P B -1
O12 O 0.9127(19) 0.517(2) 0.4978(15) 0.060(8) Uani 0.2320(13) 1 d D U P B -1
O13 O 1.034(3) 0.451(2) 0.4597(15) 0.072(9) Uani 0.2320(13) 1 d D U P B -1
O14 O 1.0952(17) 0.5602(14) 0.5698(10) 0.029(5) Uiso 0.2320(13) 1 d D U P B -1
O25 O 1.2179(17) 0.5620(12) 0.4938(11) 0.103(6) Uani 0.536(3) 1 d D U P C 2
H25 H 1.1491 0.5178 0.4800 0.154 Uiso 0.536(3) 1 d R U P C 2
C44 C 1.254(3) 0.544(2) 0.4247(14) 0.105(8) Uani 0.536(3) 1 d D U P C 2
H44A H 1.2797 0.6044 0.4121 0.157 Uiso 0.536(3) 1 calc R U P C 2
H44B H 1.1846 0.4931 0.3832 0.157 Uiso 0.536(3) 1 calc R U P C 2
H44C H 1.3233 0.5209 0.4321 0.157 Uiso 0.536(3) 1 calc R U P C 2
O17 O 0.9121(5) 0.2717(4) 0.3294(3) 0.0354(13) Uani 1 1 d D U . . .
H17A H 0.9154 0.3314 0.3630 0.042 Uiso 0.675(15) 1 calc R U P D 1
H17B H 0.9684 0.2386 0.3284 0.042 Uiso 0.325(15) 1 calc R U P D 2
C39 C 1.0297(9) 0.2656(11) 0.3356(8) 0.047(4) Uani 0.675(15) 1 d D U P D 1
H39A H 1.0779 0.2918 0.3892 0.071 Uiso 0.675(15) 1 calc R U P D 1
H39B H 1.0722 0.3041 0.3073 0.071 Uiso 0.675(15) 1 calc R U P D 1
H39C H 1.0204 0.1968 0.3145 0.071 Uiso 0.675(15) 1 calc R U P D 1
C39' C 0.969(3) 0.3713(10) 0.3749(17) 0.072(12) Uani 0.325(15) 1 d D U P D 2
H39D H 1.0402 0.3799 0.4151 0.108 Uiso 0.325(15) 1 calc R U P D 2
H39E H 0.9096 0.3920 0.3978 0.108 Uiso 0.325(15) 1 calc R U P D 2
H39F H 0.9953 0.4114 0.3434 0.108 Uiso 0.325(15) 1 calc R U P D 2
O26 O 1.0744(18) 0.1900(16) 0.3263(16) 0.071(9) Uani 0.325(15) 1 d . . P D 2
H26A H 1.0403 0.1391 0.3349 0.107 Uiso 0.325(15) 1 d R U P D 2
H26B H 1.1023 0.1761 0.2898 0.107 Uiso 0.325(15) 1 d R U P D 2
C45 C 1.202(4) -0.126(4) 0.2851(19) 0.181(15) Uani 0.5 1 d D U P E 1
H45A H 1.2611 -0.1493 0.3107 0.272 Uiso 0.5 1 d R U P E 1
H45B H 1.1357 -0.1300 0.3091 0.272 Uiso 0.5 1 d R U P E 1
H45C H 1.2446 -0.0571 0.2893 0.272 Uiso 0.5 1 d R U P E 1
O27 O 1.157(3) -0.172(2) 0.2053(19) 0.185(11) Uani 0.5 1 d D U P E 1
H27 H 1.1802 -0.1353 0.1817 0.278 Uiso 0.5 1 d R U P E 1
O29 O 1.193(3) -0.161(2) 0.3810(18) 0.173(11) Uani 0.5 1 d D U P F 2
H29A H 1.1385 -0.1888 0.3989 0.259 Uiso 0.5 1 d R U P F 2
C47 C 1.197(4) -0.226(3) 0.315(2) 0.155(14) Uani 0.5 1 d D U P F 2
H47A H 1.1320 -0.2385 0.2685 0.233 Uiso 0.5 1 d R U P F 2
H47B H 1.1866 -0.2869 0.3257 0.233 Uiso 0.5 1 d R U P F 2
H47C H 1.2773 -0.2006 0.3065 0.233 Uiso 0.5 1 d R U P F 2
C46 C 0.6266(11) 0.016(2) 0.5200(19) 0.120(10) Uani 0.5 1 d D U P . .
H46A H 0.7010 0.0528 0.5095 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46B H 0.5666 -0.0311 0.4722 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46C H 0.6480 -0.0204 0.5536 0.180 Uiso 0.348(18) 1 calc R U P G 1
H46D H 0.6491 -0.0086 0.4737 0.180 Uiso 0.152(18) 1 d R U P G 2
H46E H 0.6449 -0.0191 0.5552 0.180 Uiso 0.152(18) 1 d R U P G 2
H46F H 0.6739 0.0861 0.5447 0.180 Uiso 0.152(18) 1 d R U P G 2
O28 O 0.575(4) 0.081(2) 0.5557(18) 0.128(11) Uani 0.348(18) 1 d D U P G 1
H28A H 0.4999 0.0552 0.5453 0.192 Uiso 0.348(18) 1 d R U P G 1
O28' O 0.5000 0.0000 0.5000 0.120(15) Uani 0.30(4) 2 d DS U P G 2
H28B H 0.4866 0.0344 0.4734 0.180 Uiso 0.152(18) 1 d R U P G 2


_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 O5 2.206(5) . ?
Dy1 O3 2.343(5) 2_766 ?
Dy1 O1 2.415(5) . ?
Dy1 O15 2.423(5) . ?
Dy1 O16 2.478(5) . ?
Dy1 O2 2.491(5) . ?
Dy1 N8 2.522(6) 2_766 ?
Dy1 N11 2.537(6) . ?
Dy1 N9 2.689(6) . ?
Dy1 Dy2 3.9104(4) . ?
Dy2 O7 2.218(5) . ?
Dy2 O1 2.351(5) . ?
Dy2 O3 2.421(5) 2_766 ?
Dy2 O18 2.429(5) . ?
Dy2 O17 2.442(5) . ?
Dy2 O4 2.503(5) 2_766 ?
Dy2 N1 2.512(6) . ?
Dy2 N12 2.524(6) . ?
Dy2 N16 2.661(6) . ?
C1 O1 1.304(9) . ?
C1 C2 1.418(10) . ?
C1 C6 1.419(10) . ?
C2 C3 1.356(12) . ?
C2 O2 1.397(9) . ?
C3 C4 1.404(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C8 1.450(11) . ?
C7 O2 1.444(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.283(10) . ?
C8 H8 0.9500 . ?
C9 N6 1.314(11) . ?
C9 N3 1.347(10) . ?
C9 N2 1.364(10) . ?
C10 N5 1.321(10) . ?
C10 N4 1.350(10) . ?
C10 N7 1.362(9) . ?
C11 N8 1.298(11) . ?
C11 C13 1.445(11) . ?
C11 H11 0.9500 . ?
C12 O3 1.314(9) . ?
C12 C13 1.413(10) . ?
C12 C17 1.423(10) . ?
C13 C14 1.411(11) . ?
C14 C15 1.361(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(11) . ?
C16 H16 0.9500 . ?
C17 O4 1.388(9) . ?
C18 O4 1.444(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O5 1.333(9) . ?
C19 C20 1.384(11) . ?
C19 C24 1.438(11) . ?
C20 O6 1.356(9) . ?
C20 C21 1.379(11) . ?
C21 C22 1.412(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.348(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.417(10) . ?
C23 H23 0.9500 . ?
C24 C26 1.421(11) . ?
C25 O6 1.427(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N9 1.298(9) . ?
C26 H26 0.9500 . ?
C27 N11 1.316(9) . ?
C27 N10 1.341(9) . ?
C27 N14 1.379(9) . ?
C28 N12 1.305(9) . ?
C28 N15 1.329(9) . ?
C28 N13 1.380(9) . ?
C29 N16 1.291(9) . ?
C29 C31 1.446(10) . ?
C29 H29 0.9500 . ?
C30 O7 1.354(9) . ?
C30 C31 1.383(11) . ?
C30 C35 1.408(10) . ?
C31 C32 1.409(11) . ?
C32 C33 1.359(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(11) . ?
C34 H34 0.9500 . ?
C35 O8 1.366(10) . ?
O8 C36' 1.44(2) . ?
O8 C36 1.44(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 O15 1.413(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O16 1.416(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 O18 1.404(7) . ?
C40 H40A 0.9772 . ?
C40 H40B 0.9826 . ?
C40 H40C 0.9824 . ?
C41 O19 1.403(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 O21 1.369(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 N2 1.414(8) . ?
N2 H2 0.8800 . ?
N3 N4 1.318(9) . ?
N5 N6 1.344(10) . ?
N7 N8 1.406(8) . ?
N7 H7 0.8800 . ?
N8 Dy1 2.522(6) 2_766 ?
N9 N10 1.378(9) . ?
N10 H10 0.8800 . ?
N11 N12 1.358(8) . ?
N13 N14 1.279(9) . ?
N15 N16 1.390(8) . ?
N15 H15A 0.8800 . ?
O3 Dy1 2.343(5) 2_766 ?
O3 Dy2 2.421(5) 2_766 ?
O4 Dy2 2.502(5) 2_766 ?
O15 H15B 0.9500 . ?
O16 H16A 0.9500 . ?
O18 H18 0.9500 . ?
O19 H19 0.8272 . ?
O21 H21A 0.8263 . ?
N17 O10 1.228(9) . ?
N17 O11 1.230(8) . ?
N17 O9 1.237(9) . ?
N19 O24 1.217(12) . ?
N19 O23 1.222(13) . ?
N19 O22 1.227(13) . ?
N18 O12 1.232(13) . ?
N18 O13 1.234(13) . ?
N18 O14 1.236(13) . ?
O25 C44 1.444(10) . ?
O25 H25 0.8278 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O17 C39' 1.408(10) . ?
O17 C39 1.414(8) . ?
O17 H17A 0.9500 . ?
O17 H17B 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
O26 H26A 0.8254 . ?
O26 H26B 0.8306 . ?
C45 O27 1.417(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O27 H27 0.8176 . ?
O29 C47 1.412(10) . ?
O29 H29A 0.8354 . ?
C47 H47A 0.9826 . ?
C47 H47B 0.9752 . ?
C47 H47C 0.9752 . ?
C46 O28' 1.411(10) . ?
C46 O28 1.420(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9824 . ?
C46 H46E 0.9772 . ?
C46 H46F 0.9801 . ?
O28 H28A 0.8200 . ?
O28' H28B 0.8370 . ?

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
O5 Dy1 O3 145.68(19) . 2_766 ?
O5 Dy1 O1 138.27(18) . . ?
O3 Dy1 O1 66.94(16) 2_766 . ?
O5 Dy1 O15 87.29(19) . . ?
O3 Dy1 O15 74.30(17) 2_766 . ?
O1 Dy1 O15 134.34(17) . . ?
O5 Dy1 O16 77.12(18) . . ?
O3 Dy1 O16 100.03(17) 2_766 . ?
O1 Dy1 O16 69.74(17) . . ?
O15 Dy1 O16 142.46(19) . . ?
O5 Dy1 O2 82.46(19) . . ?
O3 Dy1 O2 130.08(16) 2_766 . ?
O1 Dy1 O2 64.40(16) . . ?
O15 Dy1 O2 138.82(18) . . ?
O16 Dy1 O2 73.16(19) . . ?
O5 Dy1 N8 74.58(19) . 2_766 ?
O3 Dy1 N8 72.46(18) 2_766 2_766 ?
O1 Dy1 N8 114.82(17) . 2_766 ?
O15 Dy1 N8 73.1(2) . 2_766 ?
O16 Dy1 N8 69.9(2) . 2_766 ?
O2 Dy1 N8 139.8(2) . 2_766 ?
O5 Dy1 N11 128.95(18) . . ?
O3 Dy1 N11 74.01(18) 2_766 . ?
O1 Dy1 N11 72.73(17) . . ?
O15 Dy1 N11 74.21(19) . . ?
O16 Dy1 N11 141.06(19) . . ?
O2 Dy1 N11 81.70(19) . . ?
N8 Dy1 N11 138.1(2) 2_766 . ?
O5 Dy1 N9 67.50(18) . . ?
O3 Dy1 N9 126.25(17) 2_766 . ?
O1 Dy1 N9 120.59(17) . . ?
O15 Dy1 N9 66.17(18) . . ?
O16 Dy1 N9 133.45(18) . . ?
O2 Dy1 N9 73.08(18) . . ?
N8 Dy1 N9 124.44(19) 2_766 . ?
N11 Dy1 N9 61.47(18) . . ?
O5 Dy1 Dy2 170.22(13) . . ?
O3 Dy1 Dy2 35.49(12) 2_766 . ?
O1 Dy1 Dy2 34.33(11) . . ?
O15 Dy1 Dy2 100.84(13) . . ?
O16 Dy1 Dy2 93.10(12) . . ?
O2 Dy1 Dy2 94.67(11) . . ?
N8 Dy1 Dy2 102.40(13) 2_766 . ?
N11 Dy1 Dy2 59.37(13) . . ?
N9 Dy1 Dy2 120.70(12) . . ?
O7 Dy2 O1 146.49(18) . . ?
O7 Dy2 O3 136.50(19) . 2_766 ?
O1 Dy2 O3 66.72(16) . 2_766 ?
O7 Dy2 O18 90.84(19) . . ?
O1 Dy2 O18 73.56(17) . . ?
O3 Dy2 O18 132.52(17) 2_766 . ?
O7 Dy2 O17 76.75(18) . . ?
O1 Dy2 O17 96.82(17) . . ?
O3 Dy2 O17 70.25(16) 2_766 . ?
O18 Dy2 O17 141.21(18) . . ?
O7 Dy2 O4 80.90(19) . 2_766 ?
O1 Dy2 O4 129.97(16) . 2_766 ?
O3 Dy2 O4 64.22(16) 2_766 2_766 ?
O18 Dy2 O4 139.23(18) . 2_766 ?
O17 Dy2 O4 75.60(18) . 2_766 ?
O7 Dy2 N1 74.6(2) . . ?
O1 Dy2 N1 72.37(18) . . ?
O3 Dy2 N1 117.09(18) 2_766 . ?
O18 Dy2 N1 71.70(19) . . ?
O17 Dy2 N1 69.6(2) . . ?
O4 Dy2 N1 141.01(19) 2_766 . ?
O7 Dy2 N12 129.36(19) . . ?
O1 Dy2 N12 74.52(18) . . ?
O3 Dy2 N12 73.19(17) 2_766 . ?
O18 Dy2 N12 72.00(18) . . ?
O17 Dy2 N12 142.81(18) . . ?
O4 Dy2 N12 82.71(18) 2_766 . ?
N1 Dy2 N12 136.2(2) . . ?
O7 Dy2 N16 67.60(18) . . ?
O1 Dy2 N16 126.88(17) . . ?
O3 Dy2 N16 121.64(18) 2_766 . ?
O18 Dy2 N16 65.50(19) . . ?
O17 Dy2 N16 136.27(18) . . ?
O4 Dy2 N16 74.52(18) 2_766 . ?
N1 Dy2 N16 121.00(19) . . ?
N12 Dy2 N16 61.88(18) . . ?
O7 Dy2 Dy1 168.38(14) . . ?
O1 Dy2 Dy1 35.40(11) . . ?
O3 Dy2 Dy1 34.19(11) 2_766 . ?
O18 Dy2 Dy1 99.35(12) . . ?
O17 Dy2 Dy1 91.76(12) . . ?
O4 Dy2 Dy1 94.74(11) 2_766 . ?
N1 Dy2 Dy1 103.20(14) . . ?
N12 Dy2 Dy1 60.03(13) . . ?
N16 Dy2 Dy1 121.79(12) . . ?
O1 C1 C2 119.7(6) . . ?
O1 C1 C6 125.5(7) . . ?
C2 C1 C6 114.7(7) . . ?
C3 C2 O2 123.3(7) . . ?
C3 C2 C1 123.7(7) . . ?
O2 C2 C1 112.9(7) . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.4(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 C8 115.4(7) . . ?
C1 C6 C8 123.7(8) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 125.1(7) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
N6 C9 N3 124.3(7) . . ?
N6 C9 N2 121.7(7) . . ?
N3 C9 N2 113.8(7) . . ?
N5 C10 N4 124.0(7) . . ?
N5 C10 N7 121.4(7) . . ?
N4 C10 N7 114.5(7) . . ?
N8 C11 C13 124.2(7) . . ?
N8 C11 H11 117.9 . . ?
C13 C11 H11 117.9 . . ?
O3 C12 C13 124.2(7) . . ?
O3 C12 C17 119.6(7) . . ?
C13 C12 C17 116.2(7) . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 C11 114.7(7) . . ?
C12 C13 C11 125.6(7) . . ?
C15 C14 C13 121.9(8) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 O4 124.4(7) . . ?
C16 C17 C12 122.6(7) . . ?
O4 C17 C12 113.0(6) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C20 121.3(7) . . ?
O5 C19 C24 118.9(7) . . ?
C20 C19 C24 119.4(7) . . ?
O6 C20 C21 125.3(7) . . ?
O6 C20 C19 114.0(7) . . ?
C21 C20 C19 120.3(8) . . ?
C20 C21 C22 120.6(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.3(8) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C26 117.6(7) . . ?
C23 C24 C19 118.1(7) . . ?
C26 C24 C19 124.3(7) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 C24 126.3(7) . . ?
N9 C26 H26 116.9 . . ?
C24 C26 H26 116.9 . . ?
N11 C27 N10 121.2(6) . . ?
N11 C27 N14 125.2(6) . . ?
N10 C27 N14 113.6(6) . . ?
N12 C28 N15 121.3(6) . . ?
N12 C28 N13 125.2(7) . . ?
N15 C28 N13 113.5(6) . . ?
N16 C29 C31 125.2(7) . . ?
N16 C29 H29 117.4 . . ?
C31 C29 H29 117.4 . . ?
O7 C30 C31 120.7(7) . . ?
O7 C30 C35 119.1(7) . . ?
C31 C30 C35 119.7(7) . . ?
C30 C31 C32 118.8(7) . . ?
C30 C31 C29 124.1(7) . . ?
C32 C31 C29 117.1(7) . . ?
C33 C32 C31 121.0(8) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 O8 126.5(7) . . ?
C34 C35 C30 119.3(8) . . ?
O8 C35 C30 114.1(7) . . ?
C35 O8 C36' 116.1(18) . . ?
C35 O8 C36 115.7(16) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C36' H36D 109.5 . . ?
O8 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
O8 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 H38A 109.5 . . ?
O16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O18 C40 H40A 109.0 . . ?
O18 C40 H40B 108.7 . . ?
H40A C40 H40B 109.4 . . ?
O18 C40 H40C 110.3 . . ?
H40A C40 H40C 109.3 . . ?
H40B C40 H40C 110.1 . . ?
O19 C41 H41A 109.5 . . ?
O19 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O19 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O21 C43 H43A 109.5 . . ?
O21 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O21 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 N1 N2 113.8(6) . . ?
C8 N1 Dy2 128.9(5) . . ?
N2 N1 Dy2 116.8(5) . . ?
C9 N2 N1 120.7(6) . . ?
C9 N2 H2 119.7 . . ?
N1 N2 H2 119.7 . . ?
N4 N3 C9 117.3(7) . . ?
N3 N4 C10 117.7(7) . . ?
C10 N5 N6 117.4(7) . . ?
C9 N6 N5 117.7(7) . . ?
C10 N7 N8 120.2(6) . . ?
C10 N7 H7 119.9 . . ?
N8 N7 H7 119.9 . . ?
C11 N8 N7 113.6(6) . . ?
C11 N8 Dy1 129.5(5) . 2_766 ?
N7 N8 Dy1 116.5(5) . 2_766 ?
C26 N9 N10 113.0(6) . . ?
C26 N9 Dy1 130.0(5) . . ?
N10 N9 Dy1 116.3(4) . . ?
C27 N10 N9 117.9(6) . . ?
C27 N10 H10 121.0 . . ?
N9 N10 H10 121.0 . . ?
C27 N11 N12 116.6(6) . . ?
C27 N11 Dy1 122.6(5) . . ?
N12 N11 Dy1 120.7(4) . . ?
C28 N12 N11 117.8(6) . . ?
C28 N12 Dy2 122.2(5) . . ?
N11 N12 Dy2 119.8(4) . . ?
N14 N13 C28 117.3(6) . . ?
N13 N14 C27 117.8(6) . . ?
C28 N15 N16 118.3(6) . . ?
C28 N15 H15A 120.9 . . ?
N16 N15 H15A 120.9 . . ?
C29 N16 N15 112.2(6) . . ?
C29 N16 Dy2 131.3(5) . . ?
N15 N16 Dy2 115.6(4) . . ?
C2 O2 C7 114.6(6) . . ?
C2 O2 Dy1 117.0(4) . . ?
C7 O2 Dy1 125.6(5) . . ?
C12 O3 Dy1 131.8(4) . 2_766 ?
C12 O3 Dy2 117.8(4) . 2_766 ?
Dy1 O3 Dy2 110.32(19) 2_766 2_766 ?
C17 O4 C18 114.3(6) . . ?
C17 O4 Dy2 116.1(4) . 2_766 ?
C18 O4 Dy2 125.4(5) . 2_766 ?
C19 O5 Dy1 152.3(5) . . ?
C1 O1 Dy2 130.0(4) . . ?
C1 O1 Dy1 119.1(4) . . ?
Dy2 O1 Dy1 110.27(19) . . ?
C20 O6 C25 116.3(6) . . ?
C30 O7 Dy2 150.0(5) . . ?
C37 O15 Dy1 129.8(5) . . ?
C37 O15 H15B 115.1 . . ?
Dy1 O15 H15B 115.1 . . ?
C38 O16 Dy1 132.0(5) . . ?
C38 O16 H16A 114.0 . . ?
Dy1 O16 H16A 114.0 . . ?
C40 O18 Dy2 128.3(6) . . ?
C40 O18 H18 115.8 . . ?
Dy2 O18 H18 115.8 . . ?
C41 O19 H19 114.7 . . ?
C43 O21 H21A 104.7 . . ?
O10 N17 O11 120.3(8) . . ?
O10 N17 O9 118.7(8) . . ?
O11 N17 O9 121.1(8) . . ?
O24 N19 O23 118.1(14) . . ?
O24 N19 O22 122.1(14) . . ?
O23 N19 O22 119.4(14) . . ?
O12 N18 O13 119.3(13) . . ?
O12 N18 O14 120.1(14) . . ?
O13 N18 O14 120.6(14) . . ?
C44 O25 H25 100.8 . . ?
O25 C44 H44A 109.5 . . ?
O25 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O25 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39' O17 Dy2 134.6(16) . . ?
C39 O17 Dy2 134.9(7) . . ?
C39 O17 H17A 112.6 . . ?
Dy2 O17 H17A 112.6 . . ?
C39' O17 H17B 112.7 . . ?
Dy2 O17 H17B 112.7 . . ?
O17 C39 H39A 109.5 . . ?
O17 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O17 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O17 C39' H39D 109.5 . . ?
O17 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
O17 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
H26A O26 H26B 108.8 . . ?
O27 C45 H45A 113.8 . . ?
O27 C45 H45B 112.3 . . ?
H45A C45 H45B 109.5 . . ?
O27 C45 H45C 102.0 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 O27 H27 112.8 . . ?
C47 O29 H29A 111.4 . . ?
O29 C47 H47A 114.5 . . ?
O29 C47 H47B 104.7 . . ?
H47A C47 H47B 109.3 . . ?
O29 C47 H47C 109.4 . . ?
H47A C47 H47C 109.4 . . ?
H47B C47 H47C 109.3 . . ?
O28 C46 H46A 109.5 . . ?
O28 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O28 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O28' C46 H46D 108.9 . . ?
O28' C46 H46E 110.5 . . ?
H46D C46 H46E 109.6 . . ?
O28' C46 H46F 108.8 . . ?
H46D C46 H46F 110.0 . . ?
H46E C46 H46F 108.9 . . ?
C46 O28 H28A 111.5 . . ?
C46 O28' H28B 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.1(8) . . . . ?
C6 C1 C2 C3 -2.1(11) . . . . ?
O1 C1 C2 O2 -3.4(10) . . . . ?
C6 C1 C2 O2 176.4(6) . . . . ?
O2 C2 C3 C4 -177.8(8) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 2.0(15) . . . . ?
C3 C4 C5 C6 -3.0(15) . . . . ?
C4 C5 C6 C1 1.4(14) . . . . ?
C4 C5 C6 C8 177.6(9) . . . . ?
O1 C1 C6 C5 -179.1(7) . . . . ?
C2 C1 C6 C5 1.2(11) . . . . ?
O1 C1 C6 C8 5.0(12) . . . . ?
C2 C1 C6 C8 -174.8(7) . . . . ?
C5 C6 C8 N1 169.7(8) . . . . ?
C1 C6 C8 N1 -14.2(13) . . . . ?
O3 C12 C13 C14 -178.5(7) . . . . ?
C17 C12 C13 C14 -1.1(10) . . . . ?
O3 C12 C13 C11 -3.4(11) . . . . ?
C17 C12 C13 C11 174.0(7) . . . . ?
N8 C11 C13 C14 -172.1(7) . . . . ?
N8 C11 C13 C12 12.6(12) . . . . ?
C12 C13 C14 C15 -1.3(12) . . . . ?
C11 C13 C14 C15 -176.9(8) . . . . ?
C13 C14 C15 C16 1.8(13) . . . . ?
C14 C15 C16 C17 0.1(13) . . . . ?
C15 C16 C17 O4 175.5(7) . . . . ?
C15 C16 C17 C12 -2.7(12) . . . . ?
O3 C12 C17 C16 -179.4(7) . . . . ?
C13 C12 C17 C16 3.1(10) . . . . ?
O3 C12 C17 O4 2.3(9) . . . . ?
C13 C12 C17 O4 -175.2(6) . . . . ?
O5 C19 C20 O6 7.4(12) . . . . ?
C24 C19 C20 O6 179.4(7) . . . . ?
O5 C19 C20 C21 -178.9(8) . . . . ?
C24 C19 C20 C21 -6.9(13) . . . . ?
O6 C20 C21 C22 177.4(9) . . . . ?
C19 C20 C21 C22 4.5(14) . . . . ?
C20 C21 C22 C23 -1.3(15) . . . . ?
C21 C22 C23 C24 0.7(15) . . . . ?
C22 C23 C24 C26 176.6(9) . . . . ?
C22 C23 C24 C19 -3.1(13) . . . . ?
O5 C19 C24 C23 178.4(7) . . . . ?
C20 C19 C24 C23 6.2(12) . . . . ?
O5 C19 C24 C26 -1.4(12) . . . . ?
C20 C19 C24 C26 -173.6(8) . . . . ?
C23 C24 C26 N9 -171.7(8) . . . . ?
C19 C24 C26 N9 8.0(14) . . . . ?
O7 C30 C31 C32 178.4(8) . . . . ?
C35 C30 C31 C32 7.1(12) . . . . ?
O7 C30 C31 C29 -5.7(13) . . . . ?
C35 C30 C31 C29 -177.0(8) . . . . ?
N16 C29 C31 C30 10.6(14) . . . . ?
N16 C29 C31 C32 -173.4(8) . . . . ?
C30 C31 C32 C33 -4.0(14) . . . . ?
C29 C31 C32 C33 179.7(9) . . . . ?
C31 C32 C33 C34 0.9(15) . . . . ?
C32 C33 C34 C35 -0.9(16) . . . . ?
C33 C34 C35 O8 179.2(10) . . . . ?
C33 C34 C35 C30 4.0(15) . . . . ?
O7 C30 C35 C34 -178.5(9) . . . . ?
C31 C30 C35 C34 -7.1(13) . . . . ?
O7 C30 C35 O8 5.7(12) . . . . ?
C31 C30 C35 O8 177.1(8) . . . . ?
C34 C35 O8 C36' 6(6) . . . . ?
C30 C35 O8 C36' -179(5) . . . . ?
C34 C35 O8 C36 -9(6) . . . . ?
C30 C35 O8 C36 166(5) . . . . ?
C6 C8 N1 N2 176.3(7) . . . . ?
C6 C8 N1 Dy2 -12.7(12) . . . . ?
N6 C9 N2 N1 13.6(13) . . . . ?
N3 C9 N2 N1 -161.2(7) . . . . ?
C8 N1 N2 C9 -65.0(10) . . . . ?
Dy2 N1 N2 C9 122.8(7) . . . . ?
N6 C9 N3 N4 11.0(14) . . . . ?
N2 C9 N3 N4 -174.4(8) . . . . ?
C9 N3 N4 C10 -0.1(13) . . . . ?
N5 C10 N4 N3 -10.0(14) . . . . ?
N7 C10 N4 N3 173.9(8) . . . . ?
N4 C10 N5 N6 9.4(16) . . . . ?
N7 C10 N5 N6 -174.7(9) . . . . ?
N3 C9 N6 N5 -11.6(16) . . . . ?
N2 C9 N6 N5 174.1(9) . . . . ?
C10 N5 N6 C9 1.3(16) . . . . ?
N5 C10 N7 N8 -14.4(13) . . . . ?
N4 C10 N7 N8 161.8(7) . . . . ?
C13 C11 N8 N7 -177.1(6) . . . . ?
C13 C11 N8 Dy1 11.4(11) . . . 2_766 ?
C10 N7 N8 C11 62.8(9) . . . . ?
C10 N7 N8 Dy1 -124.5(6) . . . 2_766 ?
C24 C26 N9 N10 178.1(8) . . . . ?
C24 C26 N9 Dy1 -12.5(12) . . . . ?
N11 C27 N10 N9 -7.0(12) . . . . ?
N14 C27 N10 N9 172.5(7) . . . . ?
C26 N9 N10 C27 178.6(7) . . . . ?
Dy1 N9 N10 C27 7.6(9) . . . . ?
N10 C27 N11 N12 -178.0(7) . . . . ?
N14 C27 N11 N12 2.6(12) . . . . ?
N10 C27 N11 Dy1 2.5(10) . . . . ?
N14 C27 N11 Dy1 -176.9(6) . . . . ?
N15 C28 N12 N11 178.5(7) . . . . ?
N13 C28 N12 N11 -0.7(12) . . . . ?
N15 C28 N12 Dy2 -7.2(11) . . . . ?
N13 C28 N12 Dy2 173.6(6) . . . . ?
C27 N11 N12 C28 -0.9(10) . . . . ?
Dy1 N11 N12 C28 178.6(5) . . . . ?
C27 N11 N12 Dy2 -175.4(5) . . . . ?
Dy1 N11 N12 Dy2 4.1(7) . . . . ?
N12 C28 N13 N14 0.9(13) . . . . ?
N15 C28 N13 N14 -178.4(8) . . . . ?
C28 N13 N14 C27 0.7(12) . . . . ?
N11 C27 N14 N13 -2.5(13) . . . . ?
N10 C27 N14 N13 178.0(8) . . . . ?
N12 C28 N15 N16 0.3(12) . . . . ?
N13 C28 N15 N16 179.6(7) . . . . ?
C31 C29 N16 N15 177.8(7) . . . . ?
C31 C29 N16 Dy2 -13.6(13) . . . . ?
C28 N15 N16 C29 176.6(8) . . . . ?
C28 N15 N16 Dy2 6.0(9) . . . . ?
C3 C2 O2 C7 -0.9(11) . . . . ?
C1 C2 O2 C7 -179.4(7) . . . . ?
C3 C2 O2 Dy1 161.3(7) . . . . ?
C1 C2 O2 Dy1 -17.2(8) . . . . ?
C13 C12 O3 Dy1 -32.7(10) . . . 2_766 ?
C17 C12 O3 Dy1 150.0(5) . . . 2_766 ?
C13 C12 O3 Dy2 151.2(5) . . . 2_766 ?
C17 C12 O3 Dy2 -26.1(8) . . . 2_766 ?
C16 C17 O4 C18 1.2(10) . . . . ?
C12 C17 O4 C18 179.5(6) . . . . ?
C16 C17 O4 Dy2 -156.9(6) . . . 2_766 ?
C12 C17 O4 Dy2 21.4(7) . . . 2_766 ?
C20 C19 O5 Dy1 172.9(8) . . . . ?
C24 C19 O5 Dy1 0.9(16) . . . . ?
C2 C1 O1 Dy2 -146.9(5) . . . . ?
C6 C1 O1 Dy2 33.4(10) . . . . ?
C2 C1 O1 Dy1 23.5(8) . . . . ?
C6 C1 O1 Dy1 -156.3(6) . . . . ?
C21 C20 O6 C25 -0.1(13) . . . . ?
C19 C20 O6 C25 173.2(8) . . . . ?
C31 C30 O7 Dy2 6.9(15) . . . . ?
C35 C30 O7 Dy2 178.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O26 0.95 2.59 3.14(2) 117.6 1_455
C7 H7B N9 0.98 2.52 3.168(11) 123.3 .
C8 H8 O28 0.95 2.57 3.38(3) 143.3 .
C18 H18A O22 0.98 2.61 3.56(3) 161.3 2_666
C18 H18B N16 0.98 2.52 3.230(11) 129.1 2_766
C25 H25B N4 0.98 2.66 3.337(11) 126.2 2_766
C29 H29 O9 0.95 2.55 3.407(10) 149.5 2_656
C36 H36B N3 0.98 2.67 3.23(5) 116.4 .
C36' H36E O23 0.98 2.47 3.28(12) 140.5 1_655
C37 H37A O11 0.98 2.65 3.287(13) 123.1 1_554
C38 H38C O5 0.98 2.64 3.238(11) 119.9 .
C38 H38C O6 0.98 2.62 3.497(12) 148.3 .
C40 H40C O28 0.98 2.62 3.44(3) 141.1 2_656
C43 H43C O27 0.98 2.29 3.17(4) 148.9 2_656
N2 H2 O8 0.88 2.46 3.163(9) 136.7 .
N7 H7 O6 0.88 2.40 3.128(8) 140.7 2_766
N10 H10 O19 0.88 1.99 2.745(9) 143.5 1_554
N15 H15A N17 0.88 2.67 3.453(10) 148.2 2_656
N15 H15A O9 0.88 2.12 2.986(9) 167.0 2_656
N15 H15A O10 0.88 2.49 3.066(11) 123.4 2_656
O15 H15B N17 0.95 2.46 3.360(10) 158.3 1_554
O15 H15B O9 0.95 1.92 2.815(9) 155.3 1_554
O15 H15B O11 0.95 2.37 3.102(10) 133.0 1_554
O16 H16A O12 0.95 2.16 2.99(2) 145.3 .
O16 H16A O14 0.95 1.94 2.86(2) 164.1 2_766
O16 H16A O25 0.95 2.08 2.774(18) 128.3 2_766
O18 H18 N19 0.95 2.51 3.427(18) 163.1 .
O18 H18 O24 0.95 1.79 2.638(12) 146.7 .
O19 H19 O21 0.83 1.81 2.636(12) 174.1 .
O21 H21A N17 0.83 2.65 3.420(15) 156.1 1_455
O21 H21A O10 0.83 2.65 3.237(16) 129.7 1_455
O21 H21A O11 0.83 1.97 2.793(14) 177.5 1_455
O17 H17B O26 0.95 1.64 2.59(2) 175.0 .
O26 H26A O8 0.83 1.81 2.64(2) 178.3 .
O26 H26B O22 0.83 2.35 3.18(4) 175.8 1_655
O26 H26B O23 0.83 2.54 3.10(3) 125.4 1_655
C45 H45A O28 0.98 2.63 3.38(5) 134.5 2_756
O29 H29A N5 0.84 2.62 3.33(3) 143.7 2_756
O29 H29A N6 0.84 2.45 3.15(3) 141.2 2_756
C46 H46B O28 0.98 1.54 2.34(4) 134.9 2_656
C46 H46F O29 0.98 1.75 2.55(4) 137.0 2_756
O28 H28A O28 0.82 2.23 2.65(8) 111.6 2_656

_refine_diff_density_max         3.244
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.163








# start Validation Reply Form

_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O17    -- >H17A   ...     Please Check 
RESPONSE: O17-H17A forms H-bond with O14 (2-x,1-y,1-z).
O25-H25 forms H-bond with O13.
;

_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Residual Density  0.42A From     C30       2.54 eA-3  
RESPONSE: There are residual peaks at 0.67A from C30 (3.24 eA-3)
and 0.63A from C19 (2.77 eA-3) (artifacts?).
Next three peaks are close to Dy sites and are probably caused by
Fourier truncation.
;

_vrf_PLAT973_1                   
;
PROBLEM: Check Calcd Positive Residual Density on     Dy2       1.79 eA-3  
RESPONSE: The atom types for Dy1 and Dy2 are assigned correctly.
;
