# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1850128'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2018-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H66 Gd4 N12 O27, 4(H2 O), 4(C2 H3 N)'
_chemical_formula_sum            'C63 H86 Gd4 N16 O31'
_chemical_formula_weight         2192.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.215(3)
_cell_length_b                   10.6514(8)
_cell_length_c                   22.7866(19)
_cell_angle_alpha                90
_cell_angle_beta                 122.547(2)
_cell_angle_gamma                90
_cell_volume                     7818.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.401
_cell_measurement_theta_min      2.529
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.7136.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43932
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5578
_reflns_number_total             6821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.685
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+96.8042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H15B_$1-H4_$2
 2.2 with sigma of 0.02
 H14A_$3-H11B_$4
 2.2 with sigma of 0.02
 H13B-H16B
 2.2 with sigma of 0.02
 H13B-H16A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B)
4.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C3(H3), C4(H4A), C5(H5), C15(H15), C16(H16), C25(H25),
 C8(H8A)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C28(H28A,
 H28B,H28C)
4.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.55337(2) 0.15315(4) 0.40673(2) 0.03819(13) Uani 1 1 d . . . . .
Gd2 Gd 0.56390(2) 0.18857(4) 0.24405(2) 0.03882(13) Uani 1 1 d . . . . .
O2 O 0.60283(18) 0.1873(5) 0.5190(3) 0.0469(13) Uani 1 1 d . . . . .
O13 O 0.60306(17) -0.0196(5) 0.4336(3) 0.0460(13) Uani 1 1 d . . . . .
H13A H 0.627110 0.009870 0.440436 0.069 Uiso 1 1 d GR . . . .
H13B H 0.592471 -0.075431 0.398258 0.069 Uiso 1 1 d DGR . . . .
O7 O 0.49875(16) 0.2907(5) 0.1782(3) 0.0383(11) Uani 1 1 d . . . . .
O3 O 0.48602(16) 0.0632(5) 0.3528(3) 0.0404(12) Uani 1 1 d . . . . .
O6 O 0.59939(16) 0.2189(5) 0.3647(3) 0.0399(12) Uani 1 1 d . . . . .
O16 O 0.58086(19) -0.2023(6) 0.3364(3) 0.0523(14) Uani 1 1 d . . . . .
H16A H 0.596505 -0.184429 0.320462 0.078 Uiso 1 1 d DG . . . .
H16B H 0.555067 -0.188189 0.304285 0.078 Uiso 1 1 d DG . . . .
O1 O 0.67010(19) 0.2868(6) 0.6198(3) 0.0554(15) Uani 1 1 d . . . . .
O9 O 0.63207(18) 0.2388(6) 0.2739(3) 0.0550(15) Uani 1 1 d . . . . .
O10 O 0.56215(17) 0.2880(5) 0.1485(3) 0.0436(12) Uani 1 1 d . . . . .
O14 O 0.51512(17) 0.2398(5) 0.4645(3) 0.0457(13) Uani 1 1 d . . . . .
H14A H 0.530576 0.304663 0.498719 0.069 Uiso 1 1 d DGR . . . .
H14B H 0.509498 0.176661 0.489082 0.069 Uiso 1 1 d GR . . . .
C11 C 0.4313(3) -0.2313(8) 0.3452(4) 0.0491(19) Uani 1 1 d . . . . .
H11A H 0.401425 -0.248764 0.316896 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.441082 -0.237914 0.394672 0.074 Uiso 1 1 calc DGR . . . .
H11C H 0.446079 -0.292303 0.334094 0.074 Uiso 1 1 calc GR . . . .
O8 O 0.40104(17) 0.4345(5) 0.0083(3) 0.0428(12) Uani 1 1 d . . . . .
H8 H 0.388151 0.376079 -0.020106 0.064 Uiso 1 1 calc GR . . . .
O5 O 0.67129(18) 0.1399(6) 0.4745(3) 0.0511(14) Uani 1 1 d . . . . .
O11 O 0.53410(16) 0.0649(5) 0.2915(2) 0.0396(12) Uani 1 1 d . . . . .
C2 C 0.6615(3) 0.1686(8) 0.6329(4) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.37744(18) -0.1044(6) 0.2305(3) 0.0559(15) Uani 1 1 d . . . . .
H4 H 0.359030 -0.054443 0.202242 0.084 Uiso 1 1 calc DGR . . . .
N5 N 0.52867(19) 0.4873(6) 0.2129(3) 0.0411(14) Uani 1 1 d . . . . .
C13 C 0.6680(3) 0.2654(8) 0.4591(4) 0.0462(19) Uani 1 1 d . . . . .
C30 C 0.6479(3) 0.7131(10) 0.5449(5) 0.071(3) Uani 1 1 d . . . . .
H30A H 0.643514 0.635481 0.518707 0.106 Uiso 1 1 calc GR . . . .
H30B H 0.650153 0.783991 0.519672 0.106 Uiso 1 1 calc GR . . . .
H30C H 0.624493 0.726824 0.550394 0.106 Uiso 1 1 calc GR . . . .
N1 N 0.5432(2) -0.0168(6) 0.4730(3) 0.0405(14) Uani 1 1 d . . . . .
C7 C 0.6234(3) 0.1196(8) 0.5755(4) 0.0444(18) Uani 1 1 d . . . . .
N2 N 0.50641(19) -0.0882(6) 0.4382(3) 0.0402(14) Uani 1 1 d . . . . .
O12 O 0.500000 -0.1163(7) 0.250000 0.0467(18) Uani 1 2 d S T P . .
N3 N 0.4139(2) -0.0371(6) 0.2766(3) 0.0423(15) Uani 1 1 d . . . . .
N6 N 0.4353(2) 0.3859(6) 0.0681(3) 0.0387(14) Uani 1 1 d . . . . .
C18 C 0.6303(2) 0.3025(8) 0.3995(4) 0.0420(18) Uani 1 1 d . . . . .
N4 N 0.56213(19) 0.4158(6) 0.2664(3) 0.0384(14) Uani 1 1 d . . . . .
C31 C 0.6857(3) 0.7029(11) 0.6125(6) 0.072(3) Uani 1 1 d . . . . .
C20 C 0.4987(2) 0.4134(7) 0.1715(4) 0.0395(17) Uani 1 1 d . . . . .
C14 C 0.7002(3) 0.3489(9) 0.4981(4) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.725636 0.320511 0.537544 0.062 Uiso 1 1 calc R . . . .
C32 C 0.500000 0.0008(10) 0.250000 0.039(2) Uani 1 2 d S T P . .
C21 C 0.4604(3) 0.4710(7) 0.1079(4) 0.0383(17) Uani 1 1 d . U . . .
C24 C 0.6472(3) 0.3305(9) 0.2576(5) 0.056(2) Uani 1 1 d . . . . .
O15 O 0.6786(2) 0.0560(8) 0.3603(4) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.700085 0.037637 0.358154 0.120 Uiso 1 1 d G . . . .
H15B H 0.668927 0.129011 0.341125 0.120 Uiso 1 1 d DG . . . .
C22 C 0.4583(3) 0.6093(8) 0.0983(4) 0.051(2) Uani 1 1 d . U . . .
H22A H 0.467390 0.631285 0.066726 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.476523 0.650013 0.143444 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.429711 0.637741 0.078404 0.076 Uiso 1 1 calc GR . . . .
C19 C 0.5897(3) 0.4823(8) 0.3181(4) 0.0431(18) Uani 1 1 d . . . . .
H19 H 0.585719 0.570633 0.316243 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6270(3) 0.4290(8) 0.3798(4) 0.0444(18) Uani 1 1 d . . . . .
C6 C 0.6096(2) 0.0019(8) 0.5848(4) 0.0432(18) Uani 1 1 d . . . . .
C3 C 0.6861(3) 0.1008(9) 0.6919(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.711975 0.133753 0.727887 0.068 Uiso 1 1 calc R . . . .
C12 C 0.7074(3) 0.0972(10) 0.5391(5) 0.061(2) Uani 1 1 d . . . . .
H12A H 0.731954 0.102471 0.535976 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.703277 0.010012 0.547797 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.711486 0.150333 0.577464 0.092 Uiso 1 1 calc GR . . . .
C1 C 0.7060(3) 0.3464(9) 0.6760(5) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.707423 0.433217 0.663125 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.730906 0.300869 0.686053 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.704260 0.346234 0.717362 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.5833(3) 0.3783(8) 0.1467(5) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.6732(3) -0.0167(9) 0.6996(4) 0.057(2) Uani 1 1 d . . . . .
H4A H 0.690394 -0.063926 0.740796 0.068 Uiso 1 1 calc R . . . .
C5 C 0.6355(3) -0.0654(9) 0.6478(4) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.626715 -0.144768 0.654287 0.062 Uiso 1 1 calc R . . . .
C10 C 0.4392(2) -0.1034(8) 0.3302(4) 0.0421(17) Uani 1 1 d . . . . .
C15 C 0.6949(3) 0.4758(9) 0.4789(5) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.716360 0.534708 0.506194 0.069 Uiso 1 1 calc R . . . .
C9 C 0.4797(2) -0.0384(7) 0.3771(4) 0.0407(17) Uani 1 1 d . . . . .
C16 C 0.6589(3) 0.5142(9) 0.4208(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.655459 0.600245 0.407779 0.061 Uiso 1 1 calc R . . . .
C25 C 0.6242(3) 0.4031(10) 0.1986(5) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.637164 0.474464 0.193311 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5699(2) -0.0554(7) 0.5357(4) 0.0420(17) Uani 1 1 d . . . . .
H8A H 0.562672 -0.128225 0.550946 0.050 Uiso 1 1 calc R . . . .
N8 N 0.7149(4) 0.6919(12) 0.6663(6) 0.108(4) Uani 1 1 d . . . . .
C27 C 0.5610(4) 0.4605(9) 0.0828(5) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.553090 0.410388 0.041406 0.112 Uiso 1 1 calc GR . . . .
H27B H 0.579298 0.529058 0.087022 0.112 Uiso 1 1 calc GR . . . .
H27C H 0.535973 0.495544 0.078520 0.112 Uiso 1 1 calc GR . . . .
C23 C 0.6928(3) 0.3576(12) 0.3068(6) 0.080(3) Uani 1 1 d . . . . .
H23A H 0.697376 0.394138 0.349905 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.702026 0.416935 0.284994 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.708603 0.279362 0.317584 0.121 Uiso 1 1 calc GR . . . .
N7 N 0.6997(4) -0.1722(11) 0.4638(7) 0.114(4) Uani 1 1 d . . . . .
C29 C 0.7048(5) -0.2064(13) 0.4207(9) 0.093(4) Uani 1 1 d . . . . .
C28 C 0.7094(5) -0.2573(18) 0.3656(9) 0.128(6) Uani 1 1 d . . . . .
H28A H 0.681981 -0.276708 0.324681 0.192 Uiso 1 1 calc GR . . . .
H28B H 0.726161 -0.334053 0.382233 0.192 Uiso 1 1 calc GR . . . .
H28C H 0.723246 -0.195201 0.353092 0.192 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.9560(6) . ?
Gd1 Gd2 3.9323(6) 2_655 ?
Gd1 O2 2.246(6) . ?
Gd1 O13 2.473(5) . ?
Gd1 O7 2.390(5) 2_655 ?
Gd1 O3 2.376(5) . ?
Gd1 O6 2.513(5) . ?
Gd1 O14 2.606(5) . ?
Gd1 O11 2.497(5) . ?
Gd1 N1 2.518(6) . ?
Gd1 N6 2.529(6) 2_655 ?
Gd2 O7 2.369(5) . ?
Gd2 O3 2.400(5) 2_655 ?
Gd2 O6 2.343(5) . ?
Gd2 O9 2.373(6) . ?
Gd2 O10 2.391(5) . ?
Gd2 O11 2.352(5) . ?
Gd2 N3 2.674(7) 2_655 ?
Gd2 N4 2.481(6) . ?
O2 C7 1.306(9) . ?
O7 C20 1.316(9) . ?
O3 C9 1.296(9) . ?
O6 C18 1.346(9) . ?
O1 C2 1.374(10) . ?
O1 C1 1.426(10) . ?
O9 C24 1.287(11) . ?
O10 C26 1.272(10) . ?
C11 C10 1.476(11) . ?
O8 N6 1.385(8) . ?
O5 C13 1.371(10) . ?
O5 C12 1.448(10) . ?
O11 C32 1.316(7) . ?
C2 C7 1.433(12) . ?
C2 C3 1.361(12) . ?
O4 N3 1.408(8) . ?
N5 N4 1.423(9) . ?
N5 C20 1.287(10) . ?
C13 C18 1.403(11) . ?
C13 C14 1.386(12) . ?
C30 C31 1.439(15) . ?
N1 N2 1.409(9) . ?
N1 C8 1.296(10) . ?
C7 C6 1.420(12) . ?
N2 C9 1.317(10) . ?
O12 C32 1.247(13) . ?
N3 C10 1.286(10) . ?
N6 C21 1.276(10) . ?
C18 C17 1.404(12) . ?
N4 C19 1.290(10) . ?
C31 N8 1.138(14) . ?
C20 C21 1.529(11) . ?
C14 C15 1.402(13) . ?
C21 C22 1.485(11) . ?
C24 C25 1.381(14) . ?
C24 C23 1.509(13) . ?
C19 C17 1.475(11) . ?
C17 C16 1.400(11) . ?
C6 C5 1.423(11) . ?
C6 C8 1.450(11) . ?
C3 C4 1.390(13) . ?
C26 C25 1.385(13) . ?
C26 C27 1.509(13) . ?
C4 C5 1.380(12) . ?
C10 C9 1.496(11) . ?
C15 C16 1.361(13) . ?
N7 C29 1.157(18) . ?
C29 C28 1.46(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd2 79.327(13) 2_655 . ?
O2 Gd1 Gd2 147.64(15) . 2_655 ?
O2 Gd1 Gd2 127.17(15) . . ?
O2 Gd1 O13 76.99(19) . . ?
O2 Gd1 O7 130.32(18) . 2_655 ?
O2 Gd1 O3 131.90(19) . . ?
O2 Gd1 O6 93.22(18) . . ?
O2 Gd1 O14 74.00(19) . . ?
O2 Gd1 O11 148.15(19) . . ?
O2 Gd1 N1 74.9(2) . . ?
O2 Gd1 N6 69.3(2) . 2_655 ?
O13 Gd1 Gd2 81.44(12) . . ?
O13 Gd1 Gd2 130.55(14) . 2_655 ?
O13 Gd1 O6 72.53(17) . . ?
O13 Gd1 O14 134.68(17) . . ?
O13 Gd1 O11 74.50(17) . . ?
O13 Gd1 N1 70.25(19) . . ?
O13 Gd1 N6 131.1(2) . 2_655 ?
O7 Gd1 Gd2 34.12(12) 2_655 2_655 ?
O7 Gd1 Gd2 69.10(12) 2_655 . ?
O7 Gd1 O13 148.32(17) 2_655 . ?
O7 Gd1 O6 88.27(17) 2_655 . ?
O7 Gd1 O14 75.07(17) 2_655 . ?
O7 Gd1 O11 74.56(17) 2_655 . ?
O7 Gd1 N1 126.61(19) 2_655 . ?
O7 Gd1 N6 63.21(19) 2_655 2_655 ?
O3 Gd1 Gd2 100.46(12) . . ?
O3 Gd1 Gd2 34.79(12) . 2_655 ?
O3 Gd1 O13 107.57(19) . . ?
O3 Gd1 O7 68.25(17) . 2_655 ?
O3 Gd1 O6 134.46(16) . . ?
O3 Gd1 O14 70.03(18) . . ?
O3 Gd1 O11 71.32(17) . . ?
O3 Gd1 N1 63.07(19) . . ?
O3 Gd1 N6 121.24(19) . 2_655 ?
O6 Gd1 Gd2 110.04(11) . 2_655 ?
O6 Gd1 Gd2 34.04(11) . . ?
O6 Gd1 O14 142.34(17) . . ?
O6 Gd1 N1 142.58(19) . . ?
O6 Gd1 N6 75.10(18) . 2_655 ?
O14 Gd1 Gd2 143.80(12) . . ?
O14 Gd1 Gd2 73.87(12) . 2_655 ?
O11 Gd1 Gd2 34.12(12) . . ?
O11 Gd1 Gd2 64.21(12) . 2_655 ?
O11 Gd1 O6 64.87(16) . . ?
O11 Gd1 O14 137.39(17) . . ?
O11 Gd1 N1 107.83(18) . . ?
O11 Gd1 N6 121.66(18) . 2_655 ?
N1 Gd1 Gd2 97.02(15) . 2_655 ?
N1 Gd1 Gd2 139.18(14) . . ?
N1 Gd1 O14 69.05(19) . . ?
N1 Gd1 N6 129.22(19) . 2_655 ?
N6 Gd1 Gd2 91.55(13) 2_655 . ?
N6 Gd1 Gd2 94.60(14) 2_655 2_655 ?
N6 Gd1 O14 67.24(19) 2_655 . ?
Gd1 Gd2 Gd1 99.610(13) 2_655 . ?
O7 Gd2 Gd1 34.45(12) . 2_655 ?
O7 Gd2 Gd1 92.02(12) . . ?
O7 Gd2 O3 68.19(17) . 2_655 ?
O7 Gd2 O9 134.1(2) . . ?
O7 Gd2 O10 73.43(18) . . ?
O7 Gd2 N3 128.77(18) . 2_655 ?
O7 Gd2 N4 63.05(18) . . ?
O3 Gd2 Gd1 112.15(13) 2_655 . ?
O3 Gd2 Gd1 34.40(12) 2_655 2_655 ?
O3 Gd2 N3 60.58(18) 2_655 2_655 ?
O3 Gd2 N4 129.43(19) 2_655 . ?
O6 Gd2 Gd1 36.89(12) . . ?
O6 Gd2 Gd1 134.97(13) . 2_655 ?
O6 Gd2 O7 115.31(17) . . ?
O6 Gd2 O3 145.83(18) . 2_655 ?
O6 Gd2 O9 77.24(18) . . ?
O6 Gd2 O10 136.29(18) . . ?
O6 Gd2 O11 69.83(17) . . ?
O6 Gd2 N3 107.00(19) . 2_655 ?
O6 Gd2 N4 71.77(19) . . ?
O9 Gd2 Gd1 113.72(14) . . ?
O9 Gd2 Gd1 146.27(14) . 2_655 ?
O9 Gd2 O3 126.60(18) . 2_655 ?
O9 Gd2 O10 69.5(2) . . ?
O9 Gd2 N3 81.3(2) . 2_655 ?
O9 Gd2 N4 82.4(2) . . ?
O10 Gd2 Gd1 158.28(13) . . ?
O10 Gd2 Gd1 77.66(13) . 2_655 ?
O10 Gd2 O3 77.88(18) . 2_655 ?
O10 Gd2 N3 95.38(19) . 2_655 ?
O10 Gd2 N4 76.37(19) . . ?
O11 Gd2 Gd1 75.05(12) . 2_655 ?
O11 Gd2 Gd1 36.57(12) . . ?
O11 Gd2 O7 86.83(18) . . ?
O11 Gd2 O3 76.66(17) . 2_655 ?
O11 Gd2 O9 136.3(2) . . ?
O11 Gd2 O10 152.20(18) . . ?
O11 Gd2 N3 81.70(18) . 2_655 ?
O11 Gd2 N4 112.25(19) . . ?
N3 Gd2 Gd1 106.34(13) 2_655 . ?
N3 Gd2 Gd1 94.62(14) 2_655 2_655 ?
N4 Gd2 Gd1 82.70(14) . . ?
N4 Gd2 Gd1 97.40(14) . 2_655 ?
N4 Gd2 N3 163.6(2) . 2_655 ?
C7 O2 Gd1 136.5(5) . . ?
Gd2 O7 Gd1 111.4(2) . 2_655 ?
C20 O7 Gd1 124.5(5) . 2_655 ?
C20 O7 Gd2 117.7(5) . . ?
Gd1 O3 Gd2 110.82(19) . 2_655 ?
C9 O3 Gd1 120.9(5) . . ?
C9 O3 Gd2 128.2(5) . 2_655 ?
Gd2 O6 Gd1 109.07(19) . . ?
C18 O6 Gd1 122.2(4) . . ?
C18 O6 Gd2 123.6(4) . . ?
C2 O1 C1 116.1(7) . . ?
C24 O9 Gd2 133.0(6) . . ?
C26 O10 Gd2 131.1(5) . . ?
C13 O5 C12 118.2(7) . . ?
Gd2 O11 Gd1 109.31(19) . . ?
C32 O11 Gd1 124.7(3) . . ?
C32 O11 Gd2 119.8(3) . . ?
O1 C2 C7 112.3(7) . . ?
C3 C2 O1 125.7(8) . . ?
C3 C2 C7 122.0(8) . . ?
C20 N5 N4 109.6(6) . . ?
O5 C13 C18 115.3(7) . . ?
O5 C13 C14 122.3(8) . . ?
C14 C13 C18 122.3(8) . . ?
N2 N1 Gd1 118.7(4) . . ?
C8 N1 Gd1 127.2(5) . . ?
C8 N1 N2 113.8(6) . . ?
O2 C7 C2 118.5(8) . . ?
O2 C7 C6 124.0(7) . . ?
C6 C7 C2 117.5(7) . . ?
C9 N2 N1 110.4(6) . . ?
O4 N3 Gd2 127.3(5) . 2_655 ?
C10 N3 Gd2 120.8(5) . 2_655 ?
C10 N3 O4 111.5(7) . . ?
O8 N6 Gd1 123.1(4) . 2_655 ?
C21 N6 Gd1 124.2(5) . 2_655 ?
C21 N6 O8 112.7(6) . . ?
O6 C18 C13 120.2(7) . . ?
O6 C18 C17 123.2(7) . . ?
C13 C18 C17 116.7(7) . . ?
N5 N4 Gd2 117.2(4) . . ?
C19 N4 Gd2 128.7(5) . . ?
C19 N4 N5 113.8(6) . . ?
N8 C31 C30 177.9(14) . . ?
O7 C20 C21 116.6(7) . . ?
N5 C20 O7 125.3(7) . . ?
N5 C20 C21 118.0(7) . . ?
C13 C14 C15 119.3(8) . . ?
O11 C32 O11 117.6(9) . 2_655 ?
O12 C32 O11 121.2(5) . . ?
O12 C32 O11 121.2(5) . 2_655 ?
N6 C21 C20 111.1(7) . . ?
N6 C21 C22 129.7(8) . . ?
C22 C21 C20 119.0(7) . . ?
O9 C24 C25 123.8(8) . . ?
O9 C24 C23 116.7(10) . . ?
C25 C24 C23 119.5(9) . . ?
N4 C19 C17 123.7(7) . . ?
C18 C17 C19 123.3(7) . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 C19 115.8(8) . . ?
C7 C6 C5 118.9(7) . . ?
C7 C6 C8 125.1(7) . . ?
C5 C6 C8 115.9(8) . . ?
C2 C3 C4 120.0(9) . . ?
O10 C26 C25 124.1(9) . . ?
O10 C26 C27 115.4(8) . . ?
C25 C26 C27 120.5(9) . . ?
C5 C4 C3 120.5(8) . . ?
C4 C5 C6 120.8(8) . . ?
C11 C10 C9 121.6(7) . . ?
N3 C10 C11 125.7(7) . . ?
N3 C10 C9 112.6(7) . . ?
C16 C15 C14 119.6(8) . . ?
O3 C9 N2 124.9(7) . . ?
O3 C9 C10 116.1(7) . . ?
N2 C9 C10 118.9(7) . . ?
C15 C16 C17 121.1(9) . . ?
C24 C25 C26 124.0(9) . . ?
N1 C8 C6 126.4(7) . . ?
N7 C29 C28 176.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C7 C2 160.9(6) . . . . ?
Gd1 O2 C7 C6 -21.7(12) . . . . ?
Gd1 O7 C20 N5 -171.9(6) 2_655 . . . ?
Gd1 O7 C20 C21 6.0(8) 2_655 . . . ?
Gd1 O3 C9 N2 12.8(10) . . . . ?
Gd1 O3 C9 C10 -165.8(5) . . . . ?
Gd1 O6 C18 C13 78.1(8) . . . . ?
Gd1 O6 C18 C17 -101.0(7) . . . . ?
Gd1 O11 C32 O11 83.3(4) . . . 2_655 ?
Gd1 O11 C32 O12 -96.7(4) . . . . ?
Gd1 N1 N2 C9 -10.0(8) . . . . ?
Gd1 N1 C8 C6 8.5(11) . . . . ?
Gd1 N6 C21 C20 1.5(8) 2_655 . . . ?
Gd1 N6 C21 C22 177.5(6) 2_655 . . . ?
Gd2 O7 C20 N5 -22.4(9) . . . . ?
Gd2 O7 C20 C21 155.5(4) . . . . ?
Gd2 O3 C9 N2 -165.2(6) 2_655 . . . ?
Gd2 O3 C9 C10 16.3(9) 2_655 . . . ?
Gd2 O6 C18 C13 -130.0(6) . . . . ?
Gd2 O6 C18 C17 50.8(9) . . . . ?
Gd2 O9 C24 C25 -23.1(13) . . . . ?
Gd2 O9 C24 C23 157.0(7) . . . . ?
Gd2 O10 C26 C25 31.9(12) . . . . ?
Gd2 O10 C26 C27 -148.0(6) . . . . ?
Gd2 O11 C32 O11 -65.9(3) . . . 2_655 ?
Gd2 O11 C32 O12 114.1(3) . . . . ?
Gd2 N3 C10 C11 -176.6(6) 2_655 . . . ?
Gd2 N3 C10 C9 1.5(9) 2_655 . . . ?
Gd2 N4 C19 C17 -7.2(11) . . . . ?
O2 C7 C6 C5 177.8(8) . . . . ?
O2 C7 C6 C8 -4.7(13) . . . . ?
O7 C20 C21 N6 -4.6(9) . . . . ?
O7 C20 C21 C22 178.9(6) . . . . ?
O6 C18 C17 C19 -1.6(12) . . . . ?
O6 C18 C17 C16 175.2(7) . . . . ?
O1 C2 C7 O2 2.3(11) . . . . ?
O1 C2 C7 C6 -175.4(7) . . . . ?
O1 C2 C3 C4 178.0(8) . . . . ?
O9 C24 C25 C26 -6.8(15) . . . . ?
O10 C26 C25 C24 2.0(14) . . . . ?
C11 C10 C9 O3 168.1(7) . . . . ?
C11 C10 C9 N2 -10.6(11) . . . . ?
O8 N6 C21 C20 -177.2(5) . . . . ?
O8 N6 C21 C22 -1.2(11) . . . . ?
O5 C13 C18 O6 4.7(11) . . . . ?
O5 C13 C18 C17 -176.1(7) . . . . ?
O5 C13 C14 C15 179.1(8) . . . . ?
C2 C7 C6 C5 -4.7(11) . . . . ?
C2 C7 C6 C8 172.8(7) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
O4 N3 C10 C11 -3.1(11) . . . . ?
O4 N3 C10 C9 174.9(6) . . . . ?
N5 N4 C19 C17 179.5(6) . . . . ?
N5 C20 C21 N6 173.5(7) . . . . ?
N5 C20 C21 C22 -3.0(10) . . . . ?
C13 C18 C17 C19 179.2(7) . . . . ?
C13 C18 C17 C16 -4.0(11) . . . . ?
C13 C14 C15 C16 -2.5(13) . . . . ?
N1 N2 C9 O3 -1.2(10) . . . . ?
N1 N2 C9 C10 177.3(6) . . . . ?
C7 C2 C3 C4 -4.0(14) . . . . ?
C7 C6 C5 C4 0.8(13) . . . . ?
C7 C6 C8 N1 9.1(13) . . . . ?
N2 N1 C8 C6 -177.5(7) . . . . ?
N3 C10 C9 O3 -10.1(10) . . . . ?
N3 C10 C9 N2 171.3(7) . . . . ?
C18 C13 C14 C15 1.6(13) . . . . ?
C18 C17 C16 C15 3.2(12) . . . . ?
N4 N5 C20 O7 1.0(10) . . . . ?
N4 N5 C20 C21 -176.9(6) . . . . ?
N4 C19 C17 C18 -20.5(12) . . . . ?
N4 C19 C17 C16 162.5(7) . . . . ?
C20 N5 N4 Gd2 19.8(7) . . . . ?
C20 N5 N4 C19 -166.2(7) . . . . ?
C14 C13 C18 O6 -177.6(7) . . . . ?
C14 C13 C18 C17 1.6(12) . . . . ?
C14 C15 C16 C17 0.1(13) . . . . ?
C19 C17 C16 C15 -179.7(8) . . . . ?
C3 C2 C7 O2 -176.0(8) . . . . ?
C3 C2 C7 C6 6.4(12) . . . . ?
C3 C4 C5 C6 1.8(14) . . . . ?
C12 O5 C13 C18 -173.5(7) . . . . ?
C12 O5 C13 C14 8.8(12) . . . . ?
C1 O1 C2 C7 175.7(8) . . . . ?
C1 O1 C2 C3 -6.1(13) . . . . ?
C5 C6 C8 N1 -173.4(8) . . . . ?
C8 N1 N2 C9 175.5(7) . . . . ?
C8 C6 C5 C4 -176.9(8) . . . . ?
C27 C26 C25 C24 -178.1(9) . . . . ?
C23 C24 C25 C26 173.2(9) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1850131'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2018-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H70 Dy4 N12 O27'
_chemical_formula_sum            'C57 H74 Dy4 N12 O29'
_chemical_formula_weight         2041.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'y, x, -z'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   14.5121(3)
_cell_length_b                   14.5121(3)
_cell_length_c                   36.4462(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6647.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9860
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7034
_reflns_number_total             7744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+8.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44(2)
 0.56(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 H3-H1C
 2.2 with sigma of 0.02
 C29-H11
 1.885398 with sigma of 0.02
4. Rigid bond restraints
 C11, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Rotating group:
 O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8A), C19(H19), C14(H14), C15(H15), C16(H16), C3(H3), C4(H4A), C5(H5),
 C25(H25)
6.c Fitted hexagon refined as free rotating group:
 C18(C13,C14,C15,C16,C17), C7(C2,C3,C4,C5,C6)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C)
6.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.56803(4) 0.19629(4) 0.37824(2) 0.03848(14) Uani 1 1 d . . . . .
Dy2 Dy 0.43724(4) -0.11059(4) 0.39054(2) 0.03782(14) Uani 1 1 d . . . . .
O2 O 0.6735(7) 0.3572(6) 0.4000(2) 0.056(2) Uani 1 1 d . . . . .
O11 O 0.6125(8) 0.1604(7) 0.4435(2) 0.061(2) Uani 1 1 d D . . . .
H11 H 0.584(9) 0.0941(14) 0.448(3) 0.092 Uiso 1 1 d DR . . . .
O6 O 0.3923(6) -0.2480(5) 0.34989(19) 0.0389(17) Uani 1 1 d . . . . .
O8 O 0.8416(6) 0.3337(7) 0.3885(2) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.884346 0.351891 0.370863 0.093 Uiso 1 1 calc GR . . . .
C28 C 0.3589(10) 0.000000 0.333333 0.037(3) Uani 1 2 d S T P . .
O14 O 0.4896(7) 0.2958(6) 0.3514(2) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.424041 0.251572 0.343553 0.087 Uiso 1 1 d GR . . . .
H14B H 0.524350 0.328489 0.331123 0.087 Uiso 1 1 d GR . . . .
O10 O 0.5301(7) -0.0564(7) 0.4462(2) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.4602(8) 0.2254(7) 0.4251(3) 0.051(2) Uani 1 1 d . . . . .
O13 O 0.2722(7) 0.000000 0.333333 0.056(3) Uani 1 2 d S T P . .
O5 O 0.2227(8) -0.4453(7) 0.3514(3) 0.072(3) Uani 1 1 d . . . . .
O4 O 0.1864(9) -0.2334(8) 0.4348(4) 0.099(4) Uani 1 1 d . . . . .
H4 H 0.198986 -0.281493 0.428191 0.149 Uiso 1 1 calc GR . . . .
N3 N 0.2730(8) -0.1328(8) 0.4249(3) 0.060(3) Uani 1 1 d . . . . .
N6 N 0.7576(6) 0.2310(7) 0.3827(3) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.3637(9) 0.1379(9) 0.4367(3) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.4788(11) 0.3126(10) 0.4402(3) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.424619 0.309356 0.455661 0.066 Uiso 1 1 calc R . . . .
N4 N 0.5975(7) -0.1244(8) 0.3780(3) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.6022(10) -0.2085(10) 0.3726(3) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.670349 -0.202700 0.371718 0.062 Uiso 1 1 calc R . . . .
N5 N 0.6972(7) -0.0319(8) 0.3794(3) 0.052(2) Uani 1 1 d . . . . .
O12 O 0.3610(6) -0.0872(5) 0.33825(19) 0.0369(16) Uani 1 1 d . . . . .
O7 O 0.5928(6) 0.0482(6) 0.3740(2) 0.0415(18) Uani 1 1 d . . . . .
C20 C 0.6837(8) 0.0507(8) 0.3784(3) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.4065(6) -0.3313(5) 0.3588(2) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.3197(5) -0.4338(6) 0.3566(2) 0.063(4) Uani 1 1 d G . . . .
C14 C 0.3328(6) -0.5209(4) 0.3632(2) 0.059(3) Uani 1 1 d G U . . .
H14 H 0.273537 -0.590923 0.361721 0.071 Uiso 1 1 calc R . . . .
C15 C 0.4327(7) -0.5054(5) 0.3721(2) 0.072(4) Uani 1 1 d G U . . .
H15 H 0.441729 -0.564893 0.376681 0.086 Uiso 1 1 calc R . . . .
C16 C 0.5195(6) -0.4029(6) 0.3744(2) 0.069(4) Uani 1 1 d G U . . .
H16 H 0.587804 -0.392317 0.380425 0.082 Uiso 1 1 calc R . . . .
C17 C 0.5064(6) -0.3158(5) 0.3677(2) 0.054(3) Uani 1 1 d G U . . .
O9 O 0.3681(7) -0.2589(6) 0.4273(2) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.5521(14) -0.1105(12) 0.4692(4) 0.079(4) Uani 1 1 d . . . . .
O3 O 0.4266(5) 0.0447(5) 0.40386(19) 0.0399(17) Uani 1 1 d . . . . .
C9 C 0.3566(10) 0.0487(10) 0.4239(3) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.7830(9) 0.1590(9) 0.3819(3) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.6648(7) 0.4337(5) 0.4172(2) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.7535(6) 0.5351(6) 0.4158(2) 0.063(4) Uani 1 1 d G U . . .
C3 C 0.7519(7) 0.6193(5) 0.4333(3) 0.067(4) Uani 1 1 d G U . . .
H3 H 0.812472 0.688686 0.432361 0.081 Uiso 1 1 calc DR . . . .
C4 C 0.6615(8) 0.6021(6) 0.4523(2) 0.080(4) Uani 1 1 d G U . . .
H4A H 0.660399 0.659637 0.464333 0.096 Uiso 1 1 calc R . . . .
C5 C 0.5728(7) 0.5006(7) 0.4538(2) 0.065(4) Uani 1 1 d G U . . .
H5 H 0.511093 0.488841 0.466755 0.078 Uiso 1 1 calc R . . . .
C6 C 0.5745(6) 0.4164(5) 0.4362(2) 0.060(4) Uani 1 1 d G . . . .
C12 C 0.1301(14) -0.5460(12) 0.3550(6) 0.118(7) Uani 1 1 d . . . . .
H12A H 0.068314 -0.541923 0.346238 0.177 Uiso 1 1 calc GR . . . .
H12B H 0.119779 -0.567530 0.380809 0.177 Uiso 1 1 calc GR . . . .
H12C H 0.137846 -0.598347 0.340344 0.177 Uiso 1 1 calc GR . . . .
C24 C 0.4081(12) -0.2897(12) 0.4531(3) 0.064(4) Uani 1 1 d . . . . .
C25 C 0.4949(14) -0.2221(12) 0.4726(4) 0.082(5) Uani 1 1 d . . . . .
H25 H 0.519745 -0.252574 0.490282 0.098 Uiso 1 1 calc R . . . .
C23 C 0.3533(14) -0.4070(12) 0.4602(4) 0.084(5) Uani 1 1 d . . . . .
H23A H 0.276928 -0.434480 0.463605 0.127 Uiso 1 1 calc GR . . . .
H23B H 0.382772 -0.420447 0.482476 0.127 Uiso 1 1 calc GR . . . .
H23C H 0.364362 -0.442880 0.439348 0.127 Uiso 1 1 calc GR . . . .
C22 C 0.8897(10) 0.1736(12) 0.3850(5) 0.088(6) Uani 1 1 d . . . . .
H22A H 0.942443 0.249426 0.383017 0.133 Uiso 1 1 calc GR . . . .
H22B H 0.901074 0.134511 0.365220 0.133 Uiso 1 1 calc GR . . . .
H22C H 0.897248 0.146519 0.408758 0.133 Uiso 1 1 calc GR . . . .
C27 C 0.6480(18) -0.0430(15) 0.4939(6) 0.151(11) Uani 1 1 d . . . . .
H27A H 0.708751 0.005980 0.478711 0.226 Uiso 1 1 calc GR . . . .
H27B H 0.666360 -0.089589 0.507648 0.226 Uiso 1 1 calc GR . . . .
H27C H 0.630371 -0.002145 0.511030 0.226 Uiso 1 1 calc GR . . . .
O1 O 0.8408(8) 0.5441(8) 0.3985(3) 0.082(3) Uani 1 1 d . . . . .
C10 C 0.2629(10) -0.0547(11) 0.4342(4) 0.063(4) Uani 1 1 d . U . . .
C1 C 0.9303(14) 0.6438(12) 0.3955(5) 0.108(7) Uani 1 1 d . . . . .
H1A H 0.981794 0.640135 0.379088 0.162 Uiso 1 1 calc GR . . . .
H1B H 0.962320 0.668025 0.419812 0.162 Uiso 1 1 calc GR . . . .
H1C H 0.910082 0.693948 0.385546 0.162 Uiso 1 1 calc DGR . . . .
C11 C 0.1705(14) -0.0633(16) 0.4552(6) 0.123(7) Uani 1 1 d . U . . .
H11A H 0.105182 -0.104402 0.440849 0.184 Uiso 1 1 calc GR . . . .
H11B H 0.181621 0.008045 0.459816 0.184 Uiso 1 1 calc GR . . . .
H11C H 0.163967 -0.099303 0.478580 0.184 Uiso 1 1 calc GR . . . .
C29 C 0.6911(18) 0.2215(15) 0.4696(5) 0.134(9) Uani 1 1 d D . . . .
H29A H 0.721048 0.297235 0.464046 0.201 Uiso 1 1 calc GR . . . .
H29B H 0.747686 0.203357 0.468712 0.201 Uiso 1 1 calc GR . . . .
H29C H 0.659301 0.206390 0.494120 0.201 Uiso 1 1 calc GR . . . .


_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 Dy2 3.8880(7) 5 ?
Dy1 Dy2 3.8967(7) . ?
Dy1 O2 2.202(7) . ?
Dy1 O11 2.585(9) . ?
Dy1 O6 2.428(7) 5 ?
Dy1 O14 2.446(8) . ?
Dy1 N1 2.491(9) . ?
Dy1 N6 2.542(9) . ?
Dy1 O12 2.464(7) 5 ?
Dy1 O7 2.355(7) . ?
Dy1 O3 2.326(7) . ?
Dy2 O6 2.301(7) . ?
Dy2 O10 2.345(8) . ?
Dy2 N3 2.565(11) . ?
Dy2 N4 2.475(10) . ?
Dy2 O12 2.312(7) . ?
Dy2 O7 2.359(8) . ?
Dy2 O9 2.297(7) . ?
Dy2 O3 2.384(7) . ?
O2 C7 1.335(9) . ?
O11 C29 1.407(18) . ?
O6 C18 1.363(8) . ?
O8 N6 1.392(11) . ?
C28 O13 1.259(18) . ?
C28 O12 1.294(10) . ?
C28 O12 1.294(10) 5 ?
O10 C26 1.291(15) . ?
N1 N2 1.405(14) . ?
N1 C8 1.278(15) . ?
O5 C13 1.346(11) . ?
O5 C12 1.412(16) . ?
O4 N3 1.418(12) . ?
N3 C10 1.260(17) . ?
N6 C21 1.270(15) . ?
N2 C9 1.330(15) . ?
C8 C6 1.458(15) . ?
N4 C19 1.271(14) . ?
N4 N5 1.398(13) . ?
C19 C17 1.492(13) . ?
N5 C20 1.309(14) . ?
O7 C20 1.312(12) . ?
C20 C21 1.516(15) . ?
C18 C13 1.3900 . ?
C18 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
O9 C24 1.295(14) . ?
C26 C25 1.41(2) . ?
C26 C27 1.53(2) . ?
O3 C9 1.276(13) . ?
C9 C10 1.485(18) . ?
C21 C22 1.459(16) . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 O1 1.362(12) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C24 C25 1.35(2) . ?
C24 C23 1.50(2) . ?
O1 C1 1.383(17) . ?
C10 C11 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy2 Dy1 Dy2 80.142(15) 5 . ?
O2 Dy1 Dy2 148.6(2) . . ?
O2 Dy1 Dy2 125.8(2) . 5 ?
O2 Dy1 O11 76.8(3) . . ?
O2 Dy1 O6 92.3(3) . 5 ?
O2 Dy1 O14 78.5(3) . . ?
O2 Dy1 N1 74.7(3) . . ?
O2 Dy1 N6 70.0(3) . . ?
O2 Dy1 O12 147.1(3) . 5 ?
O2 Dy1 O7 130.5(3) . . ?
O2 Dy1 O3 132.5(3) . . ?
O11 Dy1 Dy2 143.39(19) . 5 ?
O11 Dy1 Dy2 72.05(19) . . ?
O6 Dy1 Dy2 110.35(16) 5 . ?
O6 Dy1 Dy2 33.66(16) 5 5 ?
O6 Dy1 O11 143.0(3) 5 . ?
O6 Dy1 O14 72.8(3) 5 . ?
O6 Dy1 N1 142.3(3) 5 . ?
O6 Dy1 N6 75.0(3) 5 . ?
O6 Dy1 O12 64.9(2) 5 5 ?
O14 Dy1 Dy2 128.0(2) . . ?
O14 Dy1 Dy2 79.80(19) . 5 ?
O14 Dy1 O11 136.4(3) . . ?
O14 Dy1 N1 69.9(3) . . ?
O14 Dy1 N6 133.3(3) . . ?
O14 Dy1 O12 72.4(3) . 5 ?
N1 Dy1 Dy2 139.2(2) . 5 ?
N1 Dy1 Dy2 97.3(2) . . ?
N1 Dy1 O11 69.2(3) . . ?
N1 Dy1 N6 129.2(3) . . ?
N6 Dy1 Dy2 94.6(2) . . ?
N6 Dy1 Dy2 91.5(2) . 5 ?
N6 Dy1 O11 68.0(3) . . ?
O12 Dy1 Dy2 34.23(16) 5 5 ?
O12 Dy1 Dy2 64.32(16) 5 . ?
O12 Dy1 O11 135.7(2) 5 . ?
O12 Dy1 N1 108.2(3) 5 . ?
O12 Dy1 N6 121.4(3) 5 . ?
O7 Dy1 Dy2 70.52(18) . 5 ?
O7 Dy1 Dy2 34.29(18) . . ?
O7 Dy1 O11 73.1(3) . . ?
O7 Dy1 O6 89.0(2) . 5 ?
O7 Dy1 O14 147.2(3) . . ?
O7 Dy1 N1 126.6(3) . . ?
O7 Dy1 N6 62.7(3) . . ?
O7 Dy1 O12 75.3(2) . 5 ?
O3 Dy1 Dy2 101.06(17) . 5 ?
O3 Dy1 Dy2 34.65(18) . . ?
O3 Dy1 O11 68.3(3) . . ?
O3 Dy1 O6 134.7(2) . 5 ?
O3 Dy1 O14 105.6(3) . . ?
O3 Dy1 N1 63.5(3) . . ?
O3 Dy1 N6 121.1(3) . . ?
O3 Dy1 O12 71.5(2) . 5 ?
O3 Dy1 O7 68.2(2) . . ?
Dy1 Dy2 Dy1 99.030(15) 5 . ?
O6 Dy2 Dy1 132.95(17) . . ?
O6 Dy2 Dy1 35.78(16) . 5 ?
O6 Dy2 O10 135.6(3) . . ?
O6 Dy2 N3 111.2(3) . . ?
O6 Dy2 N4 71.4(3) . . ?
O6 Dy2 O12 69.4(2) . . ?
O6 Dy2 O7 113.6(2) . . ?
O6 Dy2 O3 145.7(2) . . ?
O10 Dy2 Dy1 81.2(2) . . ?
O10 Dy2 Dy1 160.7(2) . 5 ?
O10 Dy2 N3 87.8(3) . . ?
O10 Dy2 N4 77.4(3) . . ?
O10 Dy2 O7 77.6(3) . . ?
O10 Dy2 O3 78.7(3) . . ?
N3 Dy2 Dy1 95.2(2) . . ?
N3 Dy2 Dy1 111.3(3) . 5 ?
N4 Dy2 Dy1 97.5(2) . . ?
N4 Dy2 Dy1 83.5(2) . 5 ?
N4 Dy2 N3 158.7(3) . . ?
O12 Dy2 Dy1 74.51(16) . . ?
O12 Dy2 Dy1 36.84(17) . 5 ?
O12 Dy2 O10 154.4(3) . . ?
O12 Dy2 N3 86.4(3) . . ?
O12 Dy2 N4 113.4(3) . . ?
O12 Dy2 O7 86.6(2) . . ?
O12 Dy2 O3 76.6(2) . . ?
O7 Dy2 Dy1 34.22(17) . . ?
O7 Dy2 Dy1 91.67(18) . 5 ?
O7 Dy2 N3 128.5(3) . . ?
O7 Dy2 N4 63.4(3) . . ?
O7 Dy2 O3 67.1(2) . . ?
O9 Dy2 Dy1 109.7(2) . 5 ?
O9 Dy2 Dy1 150.8(2) . . ?
O9 Dy2 O6 76.2(3) . . ?
O9 Dy2 O10 73.6(3) . . ?
O9 Dy2 N3 69.8(3) . . ?
O9 Dy2 N4 91.1(3) . . ?
O9 Dy2 O12 127.0(3) . . ?
O9 Dy2 O7 145.1(3) . . ?
O9 Dy2 O3 124.2(3) . . ?
O3 Dy2 Dy1 112.10(17) . 5 ?
O3 Dy2 Dy1 33.70(16) . . ?
O3 Dy2 N3 61.6(3) . . ?
O3 Dy2 N4 128.4(3) . . ?
C7 O2 Dy1 138.3(7) . . ?
C29 O11 Dy1 134.4(10) . . ?
Dy2 O6 Dy1 110.6(3) . 5 ?
C18 O6 Dy1 126.2(6) . 5 ?
C18 O6 Dy2 120.8(5) . . ?
O13 C28 O12 120.9(6) . . ?
O13 C28 O12 120.9(6) . 5 ?
O12 C28 O12 118.3(13) 5 . ?
C26 O10 Dy2 129.2(9) . . ?
N2 N1 Dy1 118.6(7) . . ?
C8 N1 Dy1 128.6(8) . . ?
C8 N1 N2 112.8(10) . . ?
C13 O5 C12 120.7(11) . . ?
O4 N3 Dy2 122.9(9) . . ?
C10 N3 Dy2 122.5(8) . . ?
C10 N3 O4 114.5(11) . . ?
O8 N6 Dy1 120.3(7) . . ?
C21 N6 Dy1 124.5(7) . . ?
C21 N6 O8 115.2(9) . . ?
C9 N2 N1 109.4(9) . . ?
N1 C8 C6 126.9(11) . . ?
C19 N4 Dy2 127.6(8) . . ?
C19 N4 N5 113.6(10) . . ?
N5 N4 Dy2 118.6(7) . . ?
N4 C19 C17 123.5(11) . . ?
C20 N5 N4 108.7(9) . . ?
Dy2 O12 Dy1 108.9(3) . 5 ?
C28 O12 Dy1 124.5(4) . 5 ?
C28 O12 Dy2 120.3(5) . . ?
Dy1 O7 Dy2 111.5(3) . . ?
C20 O7 Dy1 125.2(7) . . ?
C20 O7 Dy2 116.9(7) . . ?
N5 C20 O7 126.0(10) . . ?
N5 C20 C21 116.6(10) . . ?
O7 C20 C21 117.4(10) . . ?
O6 C18 C13 118.5(6) . . ?
O6 C18 C17 121.3(6) . . ?
C13 C18 C17 120.0 . . ?
O5 C13 C18 118.2(7) . . ?
O5 C13 C14 121.5(6) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C19 123.3(7) . . ?
C16 C17 C19 116.6(7) . . ?
C16 C17 C18 120.0 . . ?
C24 O9 Dy2 133.3(8) . . ?
O10 C26 C25 125.0(14) . . ?
O10 C26 C27 114.4(14) . . ?
C25 C26 C27 120.6(13) . . ?
Dy1 O3 Dy2 111.7(3) . . ?
C9 O3 Dy1 122.1(7) . . ?
C9 O3 Dy2 126.1(7) . . ?
N2 C9 C10 118.7(11) . . ?
O3 C9 N2 124.7(12) . . ?
O3 C9 C10 116.5(11) . . ?
N6 C21 C20 109.8(10) . . ?
N6 C21 C22 127.1(11) . . ?
C22 C21 C20 123.1(11) . . ?
O2 C7 C2 116.1(7) . . ?
O2 C7 C6 123.9(7) . . ?
C2 C7 C6 120.0 . . ?
C3 C2 C7 120.0 . . ?
O1 C2 C7 116.3(7) . . ?
O1 C2 C3 123.6(7) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C8 124.1(7) . . ?
C5 C6 C8 115.9(7) . . ?
C5 C6 C7 120.0 . . ?
O9 C24 C25 123.2(13) . . ?
O9 C24 C23 116.3(13) . . ?
C25 C24 C23 120.5(12) . . ?
C24 C25 C26 126.2(13) . . ?
C2 O1 C1 118.5(12) . . ?
N3 C10 C9 112.4(11) . . ?
N3 C10 C11 124.5(14) . . ?
C11 C10 C9 123.0(14) . . ?

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
Dy1 O2 C7 C2 -161.2(6) . . . . ?
Dy1 O2 C7 C6 19.6(12) . . . . ?
Dy1 O6 C18 C13 -74.4(8) 5 . . . ?
Dy1 O6 C18 C17 101.5(7) 5 . . . ?
Dy1 N1 N2 C9 10.1(13) . . . . ?
Dy1 N1 C8 C6 -6.4(19) . . . . ?
Dy1 N6 C21 C20 -0.9(14) . . . . ?
Dy1 N6 C21 C22 -178.8(12) . . . . ?
Dy1 O7 C20 N5 173.6(9) . . . . ?
Dy1 O7 C20 C21 -8.1(15) . . . . ?
Dy1 O3 C9 N2 -10.3(16) . . . . ?
Dy1 O3 C9 C10 171.9(8) . . . . ?
Dy2 O6 C18 C13 125.0(5) . . . . ?
Dy2 O6 C18 C17 -59.1(8) . . . . ?
Dy2 O10 C26 C25 -24(2) . . . . ?
Dy2 O10 C26 C27 156.8(14) . . . . ?
Dy2 N3 C10 C9 -1.3(17) . . . . ?
Dy2 N3 C10 C11 -178.1(13) . . . . ?
Dy2 N4 C19 C17 9.2(17) . . . . ?
Dy2 N4 N5 C20 -15.6(12) . . . . ?
Dy2 O7 C20 N5 24.0(16) . . . . ?
Dy2 O7 C20 C21 -157.7(8) . . . . ?
Dy2 O9 C24 C25 23(2) . . . . ?
Dy2 O9 C24 C23 -156.3(10) . . . . ?
Dy2 O3 C9 N2 166.1(9) . . . . ?
Dy2 O3 C9 C10 -11.7(15) . . . . ?
O2 C7 C2 C3 -179.3(8) . . . . ?
O2 C7 C2 O1 -3.0(9) . . . . ?
O2 C7 C6 C8 1.1(10) . . . . ?
O2 C7 C6 C5 179.2(8) . . . . ?
O6 C18 C13 O5 -10.3(9) . . . . ?
O6 C18 C13 C14 176.0(8) . . . . ?
O6 C18 C17 C19 7.6(10) . . . . ?
O6 C18 C17 C16 -175.9(8) . . . . ?
O8 N6 C21 C20 175.5(9) . . . . ?
O8 N6 C21 C22 -2(2) . . . . ?
O10 C26 C25 C24 -1(3) . . . . ?
N1 N2 C9 O3 -0.5(17) . . . . ?
N1 N2 C9 C10 177.3(11) . . . . ?
N1 C8 C6 C7 -5.6(17) . . . . ?
N1 C8 C6 C5 176.1(11) . . . . ?
O13 C28 O12 Dy1 97.6(6) . . . 5 ?
O13 C28 O12 Dy2 -113.3(5) . . . . ?
O5 C13 C14 C15 -173.5(10) . . . . ?
O4 N3 C10 C9 178.7(12) . . . . ?
O4 N3 C10 C11 2(2) . . . . ?
N2 N1 C8 C6 175.5(11) . . . . ?
N2 C9 C10 N3 -170.2(12) . . . . ?
N2 C9 C10 C11 7(2) . . . . ?
C8 N1 N2 C9 -171.6(11) . . . . ?
N4 C19 C17 C18 17.6(15) . . . . ?
N4 C19 C17 C16 -159.0(10) . . . . ?
N4 N5 C20 O7 -5.1(18) . . . . ?
N4 N5 C20 C21 176.6(10) . . . . ?
C19 N4 N5 C20 169.0(11) . . . . ?
N5 N4 C19 C17 -175.9(10) . . . . ?
N5 C20 C21 N6 -176.2(11) . . . . ?
N5 C20 C21 C22 2(2) . . . . ?
O12 C28 O12 Dy1 -82.4(6) 5 . . 5 ?
O12 C28 O12 Dy2 66.7(5) 5 . . . ?
O7 C20 C21 N6 5.3(16) . . . . ?
O7 C20 C21 C22 -176.6(13) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C13 C18 C17 C19 -176.6(9) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C19 176.8(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C17 C18 C13 O5 173.7(9) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
O9 C24 C25 C26 2(3) . . . . ?
O3 C9 C10 N3 7.7(18) . . . . ?
O3 C9 C10 C11 -175.4(15) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 O1 C1 178.4(11) . . . . ?
C2 C7 C6 C8 -178.2(9) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 O1 C1 -5.5(16) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C8 178.3(9) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 O1 176.3(9) . . . . ?
C12 O5 C13 C18 -169.4(13) . . . . ?
C12 O5 C13 C14 4.2(17) . . . . ?
C23 C24 C25 C26 -178.5(16) . . . . ?
C27 C26 C25 C24 178.5(19) . . . . ?
O1 C2 C3 C4 -176.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(2)
2 0.56(2)

####################################################################### 
# 
# 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 1850129'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2018-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H66 Dy4 N12 O27, 4(H2 O), 4(C2 H3 N)'
_chemical_formula_sum            'C63 H86 Dy4 N16 O31'
_chemical_formula_weight         2213.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.452(4)
_cell_length_b                   10.5678(10)
_cell_length_c                   22.653(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.572(3)
_cell_angle_gamma                90
_cell_volume                     7757.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.6795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49235
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7203
_reflns_number_total             7941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+47.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H4-H16A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O14 \\sim C26 \\sim C25: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N8 \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B)
4.b Rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C4(H4A), C15(H15), C14(H14), C8(H8A), C5(H5), C16(H16),
 C25(H25)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C32(H32A,
 H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.44741(2) 0.15673(2) 0.59350(2) 0.01340(5) Uani 1 1 d . . . . .
Dy2 Dy 0.56273(2) 0.19211(2) 0.74465(2) 0.01423(5) Uani 1 1 d . . . . .
O2 O 0.39806(7) 0.1896(2) 0.48285(12) 0.0198(5) Uani 1 1 d . . . . .
O6 O 0.40184(7) 0.2217(2) 0.63489(12) 0.0175(5) Uani 1 1 d . . . . .
O15 O 0.41941(8) -0.2000(2) 0.66476(15) 0.0265(6) Uani 1 1 d . . . . .
H15A H 0.444746 -0.183730 0.694164 0.040 Uiso 1 1 d G . . . .
H15B H 0.405247 -0.178757 0.681720 0.040 Uiso 1 1 d G . . . .
O10 O 0.48497(7) 0.2431(2) 0.53533(13) 0.0207(5) Uani 1 1 d . . . . .
H10A H 0.485362 0.185909 0.507844 0.031 Uiso 1 1 d GR . . . .
H10B H 0.510403 0.263366 0.567155 0.031 Uiso 1 1 d GR . . . .
O13 O 0.56242(7) 0.2882(2) 0.65085(13) 0.0204(5) Uani 1 1 d . . . . .
O11 O 0.46612(7) 0.0685(2) 0.70847(12) 0.0165(5) Uani 1 1 d . . . . .
O8 O 0.59844(7) 0.4380(2) 0.99155(12) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.612914 0.377320 1.016880 0.029 Uiso 1 1 calc GR . . . .
O9 O 0.39832(7) -0.0160(2) 0.56679(13) 0.0207(5) Uani 1 1 d . . . . .
H9A H 0.374683 0.013984 0.556920 0.031 Uiso 1 1 d GR . . . .
H9B H 0.407814 -0.066748 0.602623 0.031 Uiso 1 1 d GR . . . .
O1 O 0.33004(8) 0.2888(3) 0.38378(14) 0.0286(6) Uani 1 1 d . . . . .
O14 O 0.63083(9) 0.2273(4) 0.77689(16) 0.0468(9) Uani 1 1 d . U . . .
O4 O 0.62245(8) -0.0901(3) 0.77024(14) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.639117 -0.038361 0.800448 0.048 Uiso 1 1 calc DGR . . . .
O5 O 0.33043(8) 0.1369(3) 0.52704(14) 0.0267(6) Uani 1 1 d . . . . .
O12 O 0.500000 -0.1141(3) 0.750000 0.0242(8) Uani 1 2 d S T P . .
N4 N 0.43811(8) 0.4185(3) 0.73307(14) 0.0155(6) Uani 1 1 d . . . . .
C24 C 0.58480(14) 0.3774(4) 0.6506(2) 0.0342(10) Uani 1 1 d . . . . .
N1 N 0.45678(8) -0.0146(3) 0.52757(15) 0.0171(6) Uani 1 1 d . . . . .
C28 C 0.500000 0.0042(4) 0.750000 0.0161(9) Uani 1 2 d S T P . .
C2 C 0.33892(11) 0.1700(4) 0.37014(19) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.34999(16) -0.2828(5) 0.4540(3) 0.0533(14) Uani 1 1 d . . . . .
H30A H 0.373839 -0.272658 0.449567 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.353394 -0.359743 0.480733 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.347938 -0.209335 0.478293 0.080 Uiso 1 1 calc GR . . . .
C11 C 0.56982(12) -0.2272(3) 0.6564(2) 0.0245(8) Uani 1 1 d . . . . .
H11A H 0.599016 -0.232668 0.672093 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.552659 -0.244919 0.606049 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.563827 -0.289259 0.681888 0.037 Uiso 1 1 calc GR . . . .
N5 N 0.47092(8) 0.4915(3) 0.78636(14) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.49399(8) -0.0853(3) 0.56235(15) 0.0169(6) Uani 1 1 d . . . . .
N6 N 0.56396(8) 0.3913(3) 0.93111(14) 0.0156(6) Uani 1 1 d . . . . .
N3 N 0.58511(9) -0.0281(3) 0.72329(16) 0.0199(6) Uani 1 1 d . . . . .
C18 C 0.41056(10) 0.4860(3) 0.68162(17) 0.0180(7) Uani 1 1 d . . . . .
H18 H 0.414254 0.575127 0.683817 0.022 Uiso 1 1 calc R . . . .
C29 C 0.31300(14) -0.2927(4) 0.3853(3) 0.0416(11) Uani 1 1 d . . . . .
O7 O 0.50151(7) 0.2935(2) 0.82181(12) 0.0148(5) Uani 1 1 d . . . . .
C19 C 0.50110(10) 0.4164(3) 0.82857(17) 0.0147(7) Uani 1 1 d . . . . .
C7 C 0.37695(10) 0.1207(3) 0.42607(17) 0.0173(7) Uani 1 1 d . . . . .
C12 C 0.37092(10) 0.3044(3) 0.60082(18) 0.0179(7) Uani 1 1 d . . . . .
C13 C 0.33281(11) 0.2646(4) 0.54145(19) 0.0217(7) Uani 1 1 d . . . . .
C1 C 0.29384(13) 0.3493(4) 0.3290(2) 0.0407(11) Uani 1 1 d . . . . .
H1A H 0.296131 0.360428 0.288271 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.290795 0.432183 0.345136 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.269682 0.296955 0.315894 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.39061(10) 0.0030(3) 0.41595(18) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.31403(11) 0.1020(4) 0.30983(19) 0.0268(8) Uani 1 1 d . . . . .
H3 H 0.288173 0.135353 0.274024 0.032 Uiso 1 1 calc R . . . .
C17 C 0.37417(10) 0.4327(3) 0.62051(18) 0.0181(7) Uani 1 1 d . . . . .
C9 C 0.51997(10) -0.0349(3) 0.62356(18) 0.0155(7) Uani 1 1 d . . . . .
C4 C 0.32709(11) -0.0168(4) 0.3015(2) 0.0285(9) Uani 1 1 d . . . . .
H4A H 0.309756 -0.065105 0.260470 0.034 Uiso 1 1 calc R . . . .
C15 C 0.30537(12) 0.4757(4) 0.5213(2) 0.0290(9) Uani 1 1 d . . . . .
H15 H 0.283608 0.533805 0.494011 0.035 Uiso 1 1 calc R . . . .
C10 C 0.56057(10) -0.0970(3) 0.67030(18) 0.0167(7) Uani 1 1 d . . . . .
C14 C 0.30062(11) 0.3485(4) 0.5030(2) 0.0275(8) Uani 1 1 d . . . . .
H14 H 0.275231 0.319030 0.463914 0.033 Uiso 1 1 calc R . . . .
C22 C 0.29382(12) 0.0921(5) 0.4646(2) 0.0383(11) Uani 1 1 d . . . . .
H22A H 0.289851 0.138746 0.423982 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.269906 0.105304 0.468473 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.296723 0.001650 0.458612 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.43036(10) -0.0535(3) 0.46464(18) 0.0185(7) Uani 1 1 d . . . . .
H8A H 0.437734 -0.125968 0.448926 0.022 Uiso 1 1 calc R . . . .
C20 C 0.53769(10) 0.4754(3) 0.89038(18) 0.0160(7) Uani 1 1 d . . . . .
C5 C 0.36476(11) -0.0634(4) 0.35255(19) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.373785 -0.142131 0.345251 0.029 Uiso 1 1 calc R . . . .
C16 C 0.34161(11) 0.5171(4) 0.57909(19) 0.0239(8) Uani 1 1 d . . . . .
H16 H 0.344765 0.604196 0.591321 0.029 Uiso 1 1 calc R . . . .
C21 C 0.54098(12) 0.6149(3) 0.9017(2) 0.0239(8) Uani 1 1 d . . . . .
H21A H 0.531398 0.637382 0.932585 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.523895 0.657947 0.856565 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.569809 0.640990 0.923313 0.036 Uiso 1 1 calc GR . . . .
O3 O 0.51348(7) 0.0671(2) 0.64839(12) 0.0170(5) Uani 1 1 d . . . . .
C26 C 0.64710(14) 0.3198(6) 0.7616(3) 0.0557(14) Uani 1 1 d . U . . .
C25 C 0.62537(16) 0.3964(6) 0.7035(3) 0.0538(14) Uani 1 1 d . U . . .
H25 H 0.639328 0.467028 0.699647 0.065 Uiso 1 1 calc R . . . .
C23 C 0.5647(2) 0.4634(4) 0.5881(3) 0.0579(16) Uani 1 1 d . . . . .
H23A H 0.553847 0.413137 0.545320 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.585049 0.524041 0.591775 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.541995 0.509325 0.586352 0.087 Uiso 1 1 calc GR . . . .
N7 N 0.28432(15) -0.3042(5) 0.3310(3) 0.0714(15) Uani 1 1 d . . . . .
C27 C 0.69290(16) 0.3375(9) 0.8136(4) 0.100(3) Uani 1 1 d . U . . .
H27A H 0.697407 0.376379 0.856421 0.150 Uiso 1 1 calc GR . . . .
H27B H 0.704254 0.392425 0.793117 0.150 Uiso 1 1 calc GR . . . .
H27C H 0.706711 0.255001 0.824831 0.150 Uiso 1 1 calc GR . . . .
C31 C 0.7058(3) -0.2132(11) 0.9113(7) 0.121(4) Uani 1 1 d . U . . .
C32 C 0.7071(3) -0.2683(11) 0.8571(5) 0.119(4) Uani 1 1 d . . . . .
H32A H 0.729518 -0.330298 0.876195 0.178 Uiso 1 1 calc GR . . . .
H32B H 0.711777 -0.202775 0.831564 0.178 Uiso 1 1 calc GR . . . .
H32C H 0.680752 -0.310773 0.825184 0.178 Uiso 1 1 calc GR . . . .
N8 N 0.7043(4) -0.1738(9) 0.9620(6) 0.162(5) Uani 1 1 d . U . . .
O16 O 0.67908(16) 0.0605(5) 0.8599(3) 0.0926(15) Uani 1 1 d . . . . .
H16A H 0.701251 0.018123 0.882048 0.139 Uiso 1 1 d DG . . . .
H16B H 0.682433 0.131714 0.879837 0.139 Uiso 1 1 d G . . . .


_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 Dy2 3.8959(4) . ?
Dy1 Dy2 3.9081(4) 2_656 ?
Dy1 O2 2.210(2) . ?
Dy1 O6 2.488(2) . ?
Dy1 O10 2.590(2) . ?
Dy1 O11 2.480(2) . ?
Dy1 O9 2.456(2) . ?
Dy1 N1 2.493(3) . ?
Dy1 N6 2.527(3) 2_656 ?
Dy1 O7 2.360(2) 2_656 ?
Dy1 O3 2.344(2) . ?
Dy2 O6 2.323(2) 2_656 ?
Dy2 O13 2.349(2) . ?
Dy2 O11 2.309(2) 2_656 ?
Dy2 O14 2.339(3) . ?
Dy2 N4 2.449(3) 2_656 ?
Dy2 N3 2.615(3) . ?
Dy2 O7 2.348(2) 2_656 ?
Dy2 O3 2.375(2) . ?
O2 C7 1.311(4) . ?
O6 C12 1.336(4) . ?
O13 C24 1.278(5) . ?
O11 C28 1.313(3) . ?
O8 N6 1.386(3) . ?
O1 C2 1.380(5) . ?
O1 C1 1.423(5) . ?
O14 C26 1.304(7) . ?
O4 N3 1.406(4) . ?
O5 C13 1.379(5) . ?
O5 C22 1.437(5) . ?
O12 C28 1.250(6) . ?
N4 N5 1.416(4) . ?
N4 C18 1.289(4) . ?
C24 C25 1.377(7) . ?
C24 C23 1.500(7) . ?
N1 N2 1.419(4) . ?
N1 C8 1.294(4) . ?
C2 C7 1.421(5) . ?
C2 C3 1.375(5) . ?
C30 C29 1.438(6) . ?
C11 C10 1.497(5) . ?
N5 C19 1.302(4) . ?
N2 C9 1.309(4) . ?
N6 C20 1.287(4) . ?
N3 C10 1.281(4) . ?
C18 C17 1.451(5) . ?
C29 N7 1.133(6) . ?
O7 C19 1.310(4) . ?
C19 C20 1.486(5) . ?
C7 C6 1.416(5) . ?
C12 C13 1.418(5) . ?
C12 C17 1.412(5) . ?
C13 C14 1.384(5) . ?
C6 C8 1.447(5) . ?
C6 C5 1.416(5) . ?
C3 C4 1.402(6) . ?
C17 C16 1.407(5) . ?
C9 C10 1.486(5) . ?
C9 O3 1.301(4) . ?
C4 C5 1.369(5) . ?
C15 C14 1.391(6) . ?
C15 C16 1.372(5) . ?
C20 C21 1.489(5) . ?
C26 C25 1.380(9) . ?
C26 C27 1.513(7) . ?
C31 C32 1.382(15) . ?
C31 N8 1.252(16) . ?

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
Dy2 Dy1 Dy2 78.905(9) . 2_656 ?
O2 Dy1 Dy2 149.07(7) . . ?
O2 Dy1 Dy2 126.20(6) . 2_656 ?
O2 Dy1 O6 92.01(8) . . ?
O2 Dy1 O10 74.98(9) . . ?
O2 Dy1 O11 146.80(8) . . ?
O2 Dy1 O9 76.16(9) . . ?
O2 Dy1 N1 75.38(9) . . ?
O2 Dy1 N6 69.78(9) . 2_656 ?
O2 Dy1 O7 131.03(8) . 2_656 ?
O2 Dy1 O3 133.54(9) . . ?
O6 Dy1 Dy2 109.98(5) . . ?
O6 Dy1 Dy2 34.29(5) . 2_656 ?
O6 Dy1 O10 142.51(8) . . ?
O6 Dy1 N1 141.66(8) . . ?
O6 Dy1 N6 74.88(8) . 2_656 ?
O10 Dy1 Dy2 143.94(6) . 2_656 ?
O10 Dy1 Dy2 74.38(5) . . ?
O11 Dy1 Dy2 33.89(5) . 2_656 ?
O11 Dy1 Dy2 64.13(5) . . ?
O11 Dy1 O6 64.72(7) . . ?
O11 Dy1 O10 137.81(8) . . ?
O11 Dy1 N1 107.60(8) . . ?
O11 Dy1 N6 121.21(8) . 2_656 ?
O9 Dy1 Dy2 81.41(6) . 2_656 ?
O9 Dy1 Dy2 130.40(6) . . ?
O9 Dy1 O6 72.19(8) . . ?
O9 Dy1 O10 134.58(8) . . ?
O9 Dy1 O11 74.31(8) . . ?
O9 Dy1 N1 69.67(9) . . ?
O9 Dy1 N6 131.00(8) . 2_656 ?
N1 Dy1 Dy2 138.67(7) . 2_656 ?
N1 Dy1 Dy2 97.64(6) . . ?
N1 Dy1 O10 69.57(9) . . ?
N1 Dy1 N6 130.07(9) . 2_656 ?
N6 Dy1 Dy2 94.56(6) 2_656 . ?
N6 Dy1 Dy2 91.17(6) 2_656 2_656 ?
N6 Dy1 O10 67.64(8) 2_656 . ?
O7 Dy1 Dy2 68.81(6) 2_656 2_656 ?
O7 Dy1 Dy2 34.04(5) 2_656 . ?
O7 Dy1 O6 88.37(8) 2_656 . ?
O7 Dy1 O10 75.51(8) 2_656 . ?
O7 Dy1 O11 74.48(8) 2_656 . ?
O7 Dy1 O9 148.03(8) 2_656 . ?
O7 Dy1 N1 127.30(8) 2_656 . ?
O7 Dy1 N6 63.13(8) 2_656 2_656 ?
O3 Dy1 Dy2 99.67(6) . 2_656 ?
O3 Dy1 Dy2 34.60(5) . . ?
O3 Dy1 O6 133.91(8) . . ?
O3 Dy1 O10 70.75(8) . . ?
O3 Dy1 O11 70.87(8) . . ?
O3 Dy1 O9 107.48(8) . . ?
O3 Dy1 N1 63.87(8) . . ?
O3 Dy1 N6 121.51(8) . 2_656 ?
O3 Dy1 O7 68.04(8) . 2_656 ?
Dy1 Dy2 Dy1 100.025(9) . 2_656 ?
O6 Dy2 Dy1 37.11(6) 2_656 2_656 ?
O6 Dy2 Dy1 135.68(6) 2_656 . ?
O6 Dy2 O13 135.92(8) 2_656 . ?
O6 Dy2 O14 76.22(9) 2_656 . ?
O6 Dy2 N4 71.99(9) 2_656 2_656 ?
O6 Dy2 N3 107.09(9) 2_656 . ?
O6 Dy2 O7 116.17(8) 2_656 2_656 ?
O6 Dy2 O3 145.78(8) 2_656 . ?
O13 Dy2 Dy1 159.29(6) . 2_656 ?
O13 Dy2 Dy1 78.31(6) . . ?
O13 Dy2 N4 76.70(9) . 2_656 ?
O13 Dy2 N3 93.39(9) . . ?
O13 Dy2 O3 78.27(8) . . ?
O11 Dy2 Dy1 36.79(6) 2_656 2_656 ?
O11 Dy2 Dy1 75.44(6) 2_656 . ?
O11 Dy2 O6 70.07(8) 2_656 2_656 ?
O11 Dy2 O13 152.95(8) 2_656 . ?
O11 Dy2 O14 132.90(11) 2_656 . ?
O11 Dy2 N4 113.25(9) 2_656 2_656 ?
O11 Dy2 N3 82.50(9) 2_656 . ?
O11 Dy2 O7 87.29(8) 2_656 2_656 ?
O11 Dy2 O3 76.39(8) 2_656 . ?
O14 Dy2 Dy1 112.50(8) . 2_656 ?
O14 Dy2 Dy1 147.46(8) . . ?
O14 Dy2 O13 70.94(11) . . ?
O14 Dy2 N4 85.25(11) . 2_656 ?
O14 Dy2 N3 76.96(11) . . ?
O14 Dy2 O7 137.95(11) . 2_656 ?
O14 Dy2 O3 125.48(9) . . ?
N4 Dy2 Dy1 98.04(6) 2_656 . ?
N4 Dy2 Dy1 83.17(7) 2_656 2_656 ?
N4 Dy2 N3 161.74(9) 2_656 . ?
N3 Dy2 Dy1 107.31(7) . 2_656 ?
N3 Dy2 Dy1 94.83(6) . . ?
O7 Dy2 Dy1 92.48(6) 2_656 2_656 ?
O7 Dy2 Dy1 34.25(5) 2_656 . ?
O7 Dy2 O13 74.43(8) 2_656 . ?
O7 Dy2 N4 63.92(8) 2_656 2_656 ?
O7 Dy2 N3 128.67(8) 2_656 . ?
O7 Dy2 O3 67.74(8) 2_656 . ?
O3 Dy2 Dy1 34.10(5) . . ?
O3 Dy2 Dy1 112.03(6) . 2_656 ?
O3 Dy2 N4 129.80(8) . 2_656 ?
O3 Dy2 N3 60.95(8) . . ?
C7 O2 Dy1 136.5(2) . . ?
Dy2 O6 Dy1 108.59(9) 2_656 . ?
C12 O6 Dy1 123.4(2) . . ?
C12 O6 Dy2 122.9(2) . 2_656 ?
C24 O13 Dy2 130.3(3) . . ?
Dy2 O11 Dy1 109.32(9) 2_656 . ?
C28 O11 Dy1 124.19(14) . . ?
C28 O11 Dy2 120.01(15) . 2_656 ?
C2 O1 C1 117.2(3) . . ?
C26 O14 Dy2 130.7(3) . . ?
C13 O5 C22 117.4(3) . . ?
N5 N4 Dy2 117.46(19) . 2_656 ?
C18 N4 Dy2 129.2(2) . 2_656 ?
C18 N4 N5 113.0(3) . . ?
O13 C24 C25 123.6(5) . . ?
O13 C24 C23 116.4(4) . . ?
C25 C24 C23 120.0(4) . . ?
N2 N1 Dy1 118.54(19) . . ?
C8 N1 Dy1 127.6(2) . . ?
C8 N1 N2 113.8(3) . . ?
O11 C28 O11 117.6(4) 2_656 . ?
O12 C28 O11 121.2(2) . 2_656 ?
O12 C28 O11 121.2(2) . . ?
O1 C2 C7 113.2(3) . . ?
C3 C2 O1 125.1(3) . . ?
C3 C2 C7 121.7(3) . . ?
C19 N5 N4 109.1(3) . . ?
C9 N2 N1 109.9(3) . . ?
O8 N6 Dy1 121.77(19) . 2_656 ?
C20 N6 Dy1 122.9(2) . 2_656 ?
C20 N6 O8 115.3(3) . . ?
O4 N3 Dy2 125.3(2) . . ?
C10 N3 Dy2 122.0(2) . . ?
C10 N3 O4 112.4(3) . . ?
N4 C18 C17 123.3(3) . . ?
N7 C29 C30 177.8(6) . . ?
Dy2 O7 Dy1 111.71(9) 2_656 2_656 ?
C19 O7 Dy1 124.7(2) . 2_656 ?
C19 O7 Dy2 116.9(2) . 2_656 ?
N5 C19 O7 125.5(3) . . ?
N5 C19 C20 117.0(3) . . ?
O7 C19 C20 117.5(3) . . ?
O2 C7 C2 117.9(3) . . ?
O2 C7 C6 124.0(3) . . ?
C6 C7 C2 118.1(3) . . ?
O6 C12 C13 119.8(3) . . ?
O6 C12 C17 123.1(3) . . ?
C17 C12 C13 117.1(3) . . ?
O5 C13 C12 114.7(3) . . ?
O5 C13 C14 123.7(3) . . ?
C14 C13 C12 121.6(3) . . ?
C7 C6 C8 124.8(3) . . ?
C7 C6 C5 118.7(3) . . ?
C5 C6 C8 116.4(3) . . ?
C2 C3 C4 119.6(3) . . ?
C12 C17 C18 123.4(3) . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C12 120.2(3) . . ?
N2 C9 C10 119.0(3) . . ?
O3 C9 N2 125.5(3) . . ?
O3 C9 C10 115.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C16 C15 C14 119.7(3) . . ?
N3 C10 C11 125.5(3) . . ?
N3 C10 C9 112.2(3) . . ?
C9 C10 C11 122.2(3) . . ?
C13 C14 C15 120.1(4) . . ?
N1 C8 C6 126.1(3) . . ?
N6 C20 C19 111.4(3) . . ?
N6 C20 C21 126.7(3) . . ?
C19 C20 C21 121.8(3) . . ?
C4 C5 C6 121.6(4) . . ?
C15 C16 C17 121.1(4) . . ?
Dy1 O3 Dy2 111.30(9) . . ?
C9 O3 Dy1 120.7(2) . . ?
C9 O3 Dy2 127.9(2) . . ?
O14 C26 C25 124.3(4) . . ?
O14 C26 C27 114.2(6) . . ?
C25 C26 C27 121.6(6) . . ?
C24 C25 C26 124.4(5) . . ?
N8 C31 C32 174.5(13) . . ?

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
Dy1 O2 C7 C2 160.3(3) . . . . ?
Dy1 O2 C7 C6 -22.7(5) . . . . ?
Dy1 O6 C12 C13 79.2(4) . . . . ?
Dy1 O6 C12 C17 -100.1(3) . . . . ?
Dy1 O11 C28 O11 83.11(18) . . . 2_656 ?
Dy1 O11 C28 O12 -96.89(18) . . . . ?
Dy1 N1 N2 C9 -7.8(3) . . . . ?
Dy1 N1 C8 C6 6.5(5) . . . . ?
Dy1 N6 C20 C19 -0.4(4) 2_656 . . . ?
Dy1 N6 C20 C21 177.7(3) 2_656 . . . ?
Dy1 O7 C19 N5 -171.6(2) 2_656 . . . ?
Dy1 O7 C19 C20 7.0(4) 2_656 . . . ?
Dy2 O6 C12 C13 -128.8(3) 2_656 . . . ?
Dy2 O6 C12 C17 51.9(4) 2_656 . . . ?
Dy2 O13 C24 C25 32.8(6) . . . . ?
Dy2 O13 C24 C23 -147.6(3) . . . . ?
Dy2 O11 C28 O11 -65.56(15) 2_656 . . 2_656 ?
Dy2 O11 C28 O12 114.44(15) 2_656 . . . ?
Dy2 O14 C26 C25 -23.7(6) . . . . ?
Dy2 O14 C26 C27 156.5(3) . . . . ?
Dy2 N4 N5 C19 19.2(3) 2_656 . . . ?
Dy2 N4 C18 C17 -7.6(5) 2_656 . . . ?
Dy2 N3 C10 C11 -175.9(3) . . . . ?
Dy2 N3 C10 C9 1.9(4) . . . . ?
Dy2 O7 C19 N5 -22.6(4) 2_656 . . . ?
Dy2 O7 C19 C20 156.0(2) 2_656 . . . ?
O2 C7 C6 C8 -3.6(5) . . . . ?
O2 C7 C6 C5 179.3(3) . . . . ?
O6 C12 C13 O5 4.4(5) . . . . ?
O6 C12 C13 C14 -177.2(3) . . . . ?
O6 C12 C17 C18 -3.3(5) . . . . ?
O6 C12 C17 C16 174.9(3) . . . . ?
O13 C24 C25 C26 2.2(7) . . . . ?
O8 N6 C20 C19 -177.8(3) . . . . ?
O8 N6 C20 C21 0.4(5) . . . . ?
O1 C2 C7 O2 1.6(5) . . . . ?
O1 C2 C7 C6 -175.7(3) . . . . ?
O1 C2 C3 C4 178.4(4) . . . . ?
O14 C26 C25 C24 -6.8(7) . . . . ?
O4 N3 C10 C11 -2.1(5) . . . . ?
O4 N3 C10 C9 175.7(3) . . . . ?
O5 C13 C14 C15 179.4(3) . . . . ?
N4 N5 C19 O7 1.7(4) . . . . ?
N4 N5 C19 C20 -176.9(3) . . . . ?
N4 C18 C17 C12 -19.4(5) . . . . ?
N4 C18 C17 C16 162.3(3) . . . . ?
N1 N2 C9 C10 177.7(3) . . . . ?
N1 N2 C9 O3 -2.0(5) . . . . ?
C2 C7 C6 C8 173.4(3) . . . . ?
C2 C7 C6 C5 -3.7(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
N5 N4 C18 C17 179.5(3) . . . . ?
N5 C19 C20 N6 174.8(3) . . . . ?
N5 C19 C20 C21 -3.5(5) . . . . ?
N2 N1 C8 C6 -177.5(3) . . . . ?
N2 C9 C10 C11 -12.0(5) . . . . ?
N2 C9 C10 N3 170.1(3) . . . . ?
N2 C9 O3 Dy1 11.7(4) . . . . ?
N2 C9 O3 Dy2 -164.5(2) . . . . ?
C18 N4 N5 C19 -167.0(3) . . . . ?
C18 C17 C16 C15 -178.1(3) . . . . ?
O7 C19 C20 N6 -3.9(4) . . . . ?
O7 C19 C20 C21 177.9(3) . . . . ?
C7 C2 C3 C4 -2.8(6) . . . . ?
C7 C6 C8 N1 9.5(6) . . . . ?
C7 C6 C5 C4 -0.4(5) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C12 C17 C16 C15 3.6(5) . . . . ?
C13 C12 C17 C18 177.4(3) . . . . ?
C13 C12 C17 C16 -4.4(5) . . . . ?
C1 O1 C2 C7 176.1(4) . . . . ?
C1 O1 C2 C3 -5.0(6) . . . . ?
C3 C2 C7 O2 -177.4(3) . . . . ?
C3 C2 C7 C6 5.4(5) . . . . ?
C3 C4 C5 C6 3.0(6) . . . . ?
C17 C12 C13 O5 -176.3(3) . . . . ?
C17 C12 C13 C14 2.1(5) . . . . ?
C10 C9 O3 Dy1 -168.0(2) . . . . ?
C10 C9 O3 Dy2 15.8(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C22 O5 C13 C12 -175.4(3) . . . . ?
C22 O5 C13 C14 6.3(5) . . . . ?
C8 N1 N2 C9 175.8(3) . . . . ?
C8 C6 C5 C4 -177.7(3) . . . . ?
C5 C6 C8 N1 -173.3(3) . . . . ?
C16 C15 C14 C13 -2.1(6) . . . . ?
O3 C9 C10 C11 167.8(3) . . . . ?
O3 C9 C10 N3 -10.1(4) . . . . ?
C23 C24 C25 C26 -177.3(4) . . . . ?
C27 C26 C25 C24 173.0(4) . . . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1850130'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2018-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H70 Gd4 N12 O27, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C59 H82 Gd4 N12 O31'
_chemical_formula_weight         2084.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   14.5700(3)
_cell_length_b                   14.5700(3)
_cell_length_c                   36.0887(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6634.7(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.044
_cell_measurement_theta_min      2.796
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            70862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8243
_reflns_number_total             9076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.842
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+21.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(2)
 0.51(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 H27A-H16B
 2.2 with sigma of 0.02
 H4-H16B
 2.2 with sigma of 0.02
 H13-O13
 0.82 with sigma of 0.02
 O9-H13
 2.2 with sigma of 0.02
 O13-H13
 0.85 with sigma of 0.02
 H13-O9
 1.9 with sigma of 0.02
 H13-C29
 1.9 with sigma of 0.02
 H15_$1-H14B_$2
 2.15 with sigma of 0.02
 O14-H14B
 0.85 with sigma of 0.02
 O14-H14A
 0.85 with sigma of 0.02
 H14B-H14A
 1.4 with sigma of 0.02
4.a Free rotating group:
 O16(H16A,H16B)
4.b Rotating group:
 O14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8A), C25(H25), C5(H5), C4(H4A), C3(H3), C16(H16), C15(H15),
 C14(H14)
4.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2), C18(C17,C16,C15,C14,C13)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C22(H22C,H22A,
 H22B), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C11(H11B,
 H11A,H11C)
4.f Idealised tetrahedral OH refined as rotating group:
 O8(H8), O15(H15A), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.43481(4) 0.63505(4) 0.45519(2) 0.02354(14) Uani 1 1 d . . . . .
Gd2 Gd 0.56931(4) 0.46046(4) 0.44099(2) 0.02335(14) Uani 1 1 d . . . . .
O14 O 0.5164(7) 0.8157(6) 0.4821(2) 0.0343(17) Uani 1 1 d D . . . .
H14A H 0.568536 0.829759 0.502583 0.052 Uiso 1 1 d DGR . . . .
H14B H 0.466271 0.832023 0.496017 0.052 Uiso 1 1 d DGR . . . .
O2 O 0.3260(6) 0.6871(6) 0.4326(2) 0.0299(16) Uani 1 1 d . . . . .
O9 O 0.4711(7) 0.4197(7) 0.3856(2) 0.0344(19) Uani 1 1 d D . . . .
O11 O 0.6471(6) 0.5603(6) 0.49458(19) 0.0249(16) Uani 1 1 d . . . . .
O8 O 0.1591(6) 0.4941(7) 0.4459(2) 0.0353(17) Uani 1 1 d . . . . .
H8 H 0.177746 0.557422 0.450712 0.053 Uiso 1 1 calc GR . . . .
O10 O 0.6292(7) 0.3719(7) 0.4036(2) 0.0356(19) Uani 1 1 d . . . . .
O13 O 0.3885(7) 0.5508(7) 0.3895(2) 0.0356(18) Uani 1 1 d D . . . .
O1 O 0.1574(7) 0.7041(8) 0.4358(3) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.2444(7) 0.4780(8) 0.4510(3) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.7404(8) 0.6151(9) 0.4052(3) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.7764(7) 0.3293(7) 0.4856(3) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.3070(7) 0.2772(7) 0.4524(3) 0.0286(19) Uani 1 1 d . . . . .
O15 O 0.7246(8) 0.9101(8) 0.4993(4) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.749809 0.877585 0.510749 0.095 Uiso 1 1 calc GR . . . .
C1 C 0.0634(12) 0.7126(14) 0.4410(5) 0.062(4) Uani 1 1 d . . . . .
H1A H 0.035994 0.718037 0.416768 0.093 Uiso 1 1 calc GR . . . .
H1B H 0.081243 0.775983 0.455663 0.093 Uiso 1 1 calc GR . . . .
H1C H 0.009323 0.649648 0.453990 0.093 Uiso 1 1 calc GR . . . .
N2 N 0.6330(8) 0.7809(8) 0.3933(3) 0.037(2) Uani 1 1 d . . . . .
O12 O 0.7344(7) 0.7344(7) 0.500000 0.031(2) Uani 1 2 d S T P . .
C20 C 0.3202(8) 0.3725(8) 0.4545(3) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.5365(8) 0.7701(7) 0.4066(2) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.6132(6) 0.3633(6) 0.48192(19) 0.0261(16) Uani 1 1 d . . . . .
C29 C 0.3211(16) 0.5444(16) 0.3628(4) 0.072(6) Uani 1 1 d D . . . .
H29A H 0.311522 0.489960 0.344799 0.108 Uiso 1 1 calc GR . . . .
H29B H 0.350058 0.613002 0.350238 0.108 Uiso 1 1 calc GR . . . .
H29C H 0.252528 0.525655 0.373924 0.108 Uiso 1 1 calc GR . . . .
O4 O 0.8292(8) 0.6132(10) 0.3925(3) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.820423 0.552034 0.395316 0.094 Uiso 1 1 calc DGR . . . .
N4 N 0.4078(7) 0.2846(7) 0.4541(2) 0.027(2) Uani 1 1 d . . . . .
O7 O 0.4094(6) 0.4602(5) 0.45830(18) 0.0225(15) Uani 1 1 d . . . . .
C19 C 0.4032(10) 0.1947(9) 0.4581(3) 0.032(3) Uani 1 1 d . . . . .
H19 H 0.335325 0.132852 0.456626 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5166(10) 0.8382(9) 0.3917(3) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.569608 0.888814 0.375721 0.041 Uiso 1 1 calc R . . . .
C28 C 0.6498(9) 0.6498(9) 0.500000 0.023(3) Uani 1 2 d S T P . .
C9 C 0.6443(8) 0.7030(8) 0.4066(3) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.7398(9) 0.6984(10) 0.3946(4) 0.037(3) Uani 1 1 d . . . . .
C25 C 0.4946(11) 0.2836(11) 0.3594(3) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.465904 0.226553 0.342261 0.051 Uiso 1 1 calc R . . . .
C7 C 0.3303(6) 0.7719(5) 0.41569(19) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.4195(5) 0.8465(6) 0.3966(2) 0.035(3) Uani 1 1 d G . . . .
C5 C 0.4196(5) 0.9322(5) 0.37970(19) 0.036(3) Uani 1 1 d G . . . .
H5 H 0.480528 0.983195 0.366659 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3304(7) 0.9434(5) 0.3819(2) 0.044(3) Uani 1 1 d G . . . .
H4A H 0.330386 1.001956 0.370314 0.053 Uiso 1 1 calc R . . . .
C3 C 0.2412(5) 0.8688(6) 0.4010(2) 0.045(3) Uani 1 1 d G . . . .
H3 H 0.180200 0.876396 0.402435 0.054 Uiso 1 1 calc R . . . .
C2 C 0.2411(5) 0.7831(5) 0.4179(2) 0.032(2) Uani 1 1 d G . . . .
C27 C 0.6324(12) 0.2323(12) 0.3714(3) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.709322 0.277184 0.368729 0.068 Uiso 1 1 calc DGR . . . .
H27B H 0.602557 0.192132 0.348493 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.616735 0.183010 0.392071 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.5850(10) 0.2994(10) 0.3788(3) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.5944(5) 0.2636(4) 0.4735(2) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.4944(5) 0.1800(5) 0.4647(2) 0.031(2) Uani 1 1 d G . . . .
C16 C 0.4799(5) 0.0793(4) 0.4588(2) 0.037(3) Uani 1 1 d G . . . .
H16 H 0.411572 0.022173 0.452797 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5653(7) 0.0623(5) 0.4617(2) 0.053(4) Uani 1 1 d G . . . .
H15 H 0.555417 -0.006552 0.457658 0.063 Uiso 1 1 calc DR . . . .
C14 C 0.6653(6) 0.1459(6) 0.4705(2) 0.041(3) Uani 1 1 d G . . . .
H14 H 0.723692 0.134215 0.472488 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6798(5) 0.2466(5) 0.4764(2) 0.037(3) Uani 1 1 d G . . . .
C24 C 0.4412(12) 0.3406(13) 0.3621(3) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.2222(9) 0.3820(9) 0.4517(3) 0.029(2) Uani 1 1 d . . . . .
O16 O 0.8433(12) 0.4599(10) 0.4201(4) 0.085(4) Uani 1 1 d . . . . .
H16A H 0.844578 0.442852 0.443109 0.128 Uiso 1 1 d G . . . .
H16B H 0.818465 0.403410 0.406369 0.128 Uiso 1 1 d DG . . . .
O3 O 0.5792(5) 0.6281(5) 0.42851(19) 0.0245(15) Uani 1 1 d . . . . .
C22 C 0.1133(10) 0.2881(12) 0.4475(5) 0.055(4) Uani 1 1 d . . . . .
H22C H 0.060677 0.310918 0.449771 0.083 Uiso 1 1 calc GR . . . .
H22A H 0.101205 0.236165 0.466920 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.106808 0.255769 0.423141 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.3476(16) 0.3160(18) 0.3383(5) 0.094(8) Uani 1 1 d . . . . .
H23A H 0.301830 0.337010 0.351282 0.142 Uiso 1 1 calc GR . . . .
H23B H 0.307633 0.239726 0.333218 0.142 Uiso 1 1 calc GR . . . .
H23C H 0.371875 0.355051 0.314956 0.142 Uiso 1 1 calc GR . . . .
C12 C 0.8668(12) 0.3160(13) 0.4834(4) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.865719 0.282091 0.459843 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.865309 0.271366 0.503984 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.931421 0.385409 0.484930 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.7924(18) 0.9659(16) 0.4678(6) 0.086(6) Uani 1 1 d . . . . .
H30A H 0.749651 0.946044 0.445099 0.129 Uiso 1 1 calc GR . . . .
H30B H 0.847646 0.946713 0.465392 0.129 Uiso 1 1 calc GR . . . .
H30C H 0.825324 1.042557 0.471655 0.129 Uiso 1 1 calc GR . . . .
C11 C 0.8249(13) 0.7856(13) 0.3728(5) 0.068(5) Uani 1 1 d . . . . .
H11B H 0.884577 0.830120 0.389160 0.102 Uiso 1 1 calc GR . . . .
H11A H 0.797646 0.828472 0.361636 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.848806 0.755715 0.353253 0.102 Uiso 1 1 calc GR . . . .
H13 H 0.385(4) 0.493(3) 0.3955(13) 0.15(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.9313(7) 6_556 ?
Gd1 Gd2 3.9443(7) . ?
Gd1 O14 2.481(8) . ?
Gd1 O2 2.227(7) . ?
Gd1 O11 2.517(7) 6_556 ?
Gd1 O13 2.600(8) . ?
Gd1 N6 2.571(9) . ?
Gd1 N1 2.495(9) . ?
Gd1 O6 2.451(7) 6_556 ?
Gd1 O7 2.387(7) . ?
Gd1 O3 2.362(7) . ?
Gd2 O9 2.355(7) . ?
Gd2 O11 2.344(7) . ?
Gd2 O10 2.319(7) . ?
Gd2 N3 2.710(11) . ?
Gd2 O6 2.345(7) . ?
Gd2 N4 2.509(10) . ?
Gd2 O7 2.410(8) . ?
Gd2 O3 2.416(7) . ?
O2 C7 1.350(8) . ?
O9 C24 1.317(15) . ?
O11 C28 1.300(10) . ?
O8 N6 1.387(11) . ?
O10 C26 1.284(14) . ?
O13 C29 1.344(16) . ?
O1 C1 1.448(16) . ?
O1 C2 1.352(11) . ?
N6 C21 1.269(15) . ?
N3 O4 1.387(13) . ?
N3 C10 1.275(16) . ?
O5 C13 1.359(10) . ?
O5 C12 1.425(15) . ?
N5 C20 1.305(14) . ?
N5 N4 1.420(13) . ?
O15 C30 1.46(2) . ?
N2 N1 1.419(13) . ?
N2 C9 1.316(15) . ?
O12 C28 1.233(18) . ?
C20 O7 1.296(13) . ?
C20 C21 1.505(15) . ?
N1 C8 1.282(14) . ?
O6 C18 1.370(8) . ?
N4 C19 1.285(15) . ?
C19 C17 1.467(13) . ?
C8 C6 1.490(14) . ?
C9 C10 1.491(15) . ?
C9 O3 1.296(13) . ?
C10 C11 1.482(18) . ?
C25 C26 1.405(18) . ?
C25 C24 1.396(19) . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C27 C26 1.475(17) . ?
C18 C17 1.3900 . ?
C18 C13 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C24 C23 1.50(2) . ?
C21 C22 1.496(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd2 80.115(14) 6_556 . ?
O14 Gd1 Gd2 80.33(18) . 6_556 ?
O14 Gd1 Gd2 127.31(19) . . ?
O14 Gd1 O11 72.4(2) . 6_556 ?
O14 Gd1 O13 137.0(3) . . ?
O14 Gd1 N6 134.3(3) . . ?
O14 Gd1 N1 70.0(3) . . ?
O2 Gd1 Gd2 147.2(2) . . ?
O2 Gd1 Gd2 127.05(19) . 6_556 ?
O2 Gd1 O14 80.0(3) . . ?
O2 Gd1 O11 148.8(3) . 6_556 ?
O2 Gd1 O13 76.5(3) . . ?
O2 Gd1 N6 69.3(3) . . ?
O2 Gd1 N1 73.6(3) . . ?
O2 Gd1 O6 93.1(2) . 6_556 ?
O2 Gd1 O7 128.6(3) . . ?
O2 Gd1 O3 131.8(3) . . ?
O11 Gd1 Gd2 34.57(16) 6_556 6_556 ?
O11 Gd1 Gd2 63.96(16) 6_556 . ?
O11 Gd1 O13 134.3(2) 6_556 . ?
O11 Gd1 N6 121.8(3) 6_556 . ?
O13 Gd1 Gd2 70.88(18) . . ?
O13 Gd1 Gd2 142.03(19) . 6_556 ?
N6 Gd1 Gd2 91.8(2) . 6_556 ?
N6 Gd1 Gd2 94.7(2) . . ?
N6 Gd1 O13 67.4(3) . . ?
N1 Gd1 Gd2 97.3(2) . . ?
N1 Gd1 Gd2 140.4(2) . 6_556 ?
N1 Gd1 O11 109.1(3) . 6_556 ?
N1 Gd1 O13 69.1(3) . . ?
N1 Gd1 N6 127.7(3) . . ?
O6 Gd1 Gd2 34.08(17) 6_556 6_556 ?
O6 Gd1 Gd2 110.64(17) 6_556 . ?
O6 Gd1 O14 73.9(2) 6_556 . ?
O6 Gd1 O11 65.7(2) 6_556 6_556 ?
O6 Gd1 O13 142.2(3) 6_556 . ?
O6 Gd1 N6 74.9(3) 6_556 . ?
O6 Gd1 N1 143.1(3) 6_556 . ?
O7 Gd1 Gd2 71.22(16) . 6_556 ?
O7 Gd1 Gd2 34.88(18) . . ?
O7 Gd1 O14 148.2(2) . . ?
O7 Gd1 O11 76.1(2) . 6_556 ?
O7 Gd1 O13 71.0(2) . . ?
O7 Gd1 N6 62.0(3) . . ?
O7 Gd1 N1 126.1(3) . . ?
O7 Gd1 O6 89.4(2) . 6_556 ?
O3 Gd1 Gd2 100.54(17) . 6_556 ?
O3 Gd1 Gd2 34.80(17) . . ?
O3 Gd1 O14 103.9(3) . . ?
O3 Gd1 O11 70.4(2) . 6_556 ?
O3 Gd1 O13 68.6(2) . . ?
O3 Gd1 N6 121.8(3) . . ?
O3 Gd1 N1 63.7(3) . . ?
O3 Gd1 O6 134.6(2) . 6_556 ?
O3 Gd1 O7 68.9(2) . . ?
Gd1 Gd2 Gd1 99.247(14) 6_556 . ?
O9 Gd2 Gd1 80.7(2) . . ?
O9 Gd2 Gd1 158.6(2) . 6_556 ?
O9 Gd2 N3 89.7(3) . . ?
O9 Gd2 N4 76.2(3) . . ?
O9 Gd2 O7 75.8(3) . . ?
O9 Gd2 O3 79.5(3) . . ?
O11 Gd2 Gd1 74.62(17) . . ?
O11 Gd2 Gd1 37.54(17) . 6_556 ?
O11 Gd2 O9 154.3(3) . . ?
O11 Gd2 N3 85.3(3) . . ?
O11 Gd2 O6 70.2(2) . . ?
O11 Gd2 N4 113.1(3) . . ?
O11 Gd2 O7 87.4(2) . . ?
O11 Gd2 O3 76.2(2) . . ?
O10 Gd2 Gd1 151.80(19) . . ?
O10 Gd2 Gd1 108.94(19) . 6_556 ?
O10 Gd2 O9 73.5(3) . . ?
O10 Gd2 O11 128.7(3) . . ?
O10 Gd2 N3 74.9(3) . . ?
O10 Gd2 O6 74.8(3) . . ?
O10 Gd2 N4 87.9(3) . . ?
O10 Gd2 O7 141.5(3) . . ?
O10 Gd2 O3 127.2(3) . . ?
N3 Gd2 Gd1 94.2(2) . . ?
N3 Gd2 Gd1 111.5(2) . 6_556 ?
O6 Gd2 Gd1 35.84(17) . 6_556 ?
O6 Gd2 Gd1 132.90(18) . . ?
O6 Gd2 O9 134.2(3) . . ?
O6 Gd2 N3 112.8(3) . . ?
O6 Gd2 N4 70.4(3) . . ?
O6 Gd2 O7 113.0(2) . . ?
O6 Gd2 O3 146.2(2) . . ?
N4 Gd2 Gd1 96.9(2) . . ?
N4 Gd2 Gd1 82.6(2) . 6_556 ?
N4 Gd2 N3 160.4(3) . . ?
O7 Gd2 Gd1 91.95(16) . 6_556 ?
O7 Gd2 Gd1 34.49(16) . . ?
O7 Gd2 N3 127.7(3) . . ?
O7 Gd2 N4 62.4(3) . . ?
O7 Gd2 O3 67.6(2) . . ?
O3 Gd2 Gd1 33.92(16) . . ?
O3 Gd2 Gd1 112.30(16) . 6_556 ?
O3 Gd2 N3 60.3(3) . . ?
O3 Gd2 N4 128.3(3) . . ?
C7 O2 Gd1 139.6(6) . . ?
C24 O9 Gd2 131.3(8) . . ?
Gd2 O11 Gd1 107.9(3) . 6_556 ?
C28 O11 Gd1 125.2(4) . 6_556 ?
C28 O11 Gd2 120.6(5) . . ?
C26 O10 Gd2 133.6(8) . . ?
C29 O13 Gd1 133.9(9) . . ?
C2 O1 C1 118.6(10) . . ?
O8 N6 Gd1 121.1(7) . . ?
C21 N6 Gd1 123.2(7) . . ?
C21 N6 O8 115.7(10) . . ?
O4 N3 Gd2 128.3(8) . . ?
C10 N3 Gd2 119.5(7) . . ?
C10 N3 O4 111.8(10) . . ?
C13 O5 C12 118.9(9) . . ?
C20 N5 N4 108.7(9) . . ?
C9 N2 N1 108.9(9) . . ?
N5 C20 C21 116.8(10) . . ?
O7 C20 N5 126.6(10) . . ?
O7 C20 C21 116.6(9) . . ?
N2 N1 Gd1 119.4(6) . . ?
C8 N1 Gd1 129.1(8) . . ?
C8 N1 N2 111.5(10) . . ?
Gd2 O6 Gd1 110.1(3) . 6_556 ?
C18 O6 Gd1 124.7(5) . 6_556 ?
C18 O6 Gd2 122.0(5) . . ?
N5 N4 Gd2 118.4(6) . . ?
C19 N4 Gd2 127.3(8) . . ?
C19 N4 N5 113.8(10) . . ?
Gd1 O7 Gd2 110.6(3) . . ?
C20 O7 Gd1 126.2(7) . . ?
C20 O7 Gd2 117.8(6) . . ?
N4 C19 C17 125.3(10) . . ?
N1 C8 C6 127.1(11) . . ?
O11 C28 O11 117.8(12) 6_556 . ?
O12 C28 O11 121.1(6) . . ?
O12 C28 O11 121.1(6) . 6_556 ?
N2 C9 C10 117.0(10) . . ?
O3 C9 N2 126.6(10) . . ?
O3 C9 C10 116.3(10) . . ?
N3 C10 C9 114.0(10) . . ?
N3 C10 C11 125.0(12) . . ?
C11 C10 C9 121.0(12) . . ?
C24 C25 C26 128.6(11) . . ?
O2 C7 C6 122.5(6) . . ?
O2 C7 C2 117.5(6) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 C8 123.4(6) . . ?
C5 C6 C8 116.6(6) . . ?
C5 C6 C7 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
O1 C2 C7 115.2(6) . . ?
O1 C2 C3 124.7(6) . . ?
C3 C2 C7 120.0 . . ?
O10 C26 C25 121.6(11) . . ?
O10 C26 C27 117.5(11) . . ?
C25 C26 C27 120.9(11) . . ?
O6 C18 C17 123.1(5) . . ?
O6 C18 C13 116.8(5) . . ?
C17 C18 C13 120.0 . . ?
C18 C17 C19 122.5(6) . . ?
C16 C17 C19 117.3(6) . . ?
C16 C17 C18 120.0 . . ?
C17 C16 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C13 120.0 . . ?
O5 C13 C18 118.9(6) . . ?
O5 C13 C14 121.1(6) . . ?
C14 C13 C18 120.0 . . ?
O9 C24 C25 121.8(12) . . ?
O9 C24 C23 116.2(12) . . ?
C25 C24 C23 122.0(12) . . ?
N6 C21 C20 111.8(10) . . ?
N6 C21 C22 125.1(11) . . ?
C22 C21 C20 122.9(11) . . ?
Gd1 O3 Gd2 111.3(3) . . ?
C9 O3 Gd1 120.3(7) . . ?
C9 O3 Gd2 127.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(2)
2 0.51(2)

