# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mua461_sq
_database_code_depnum_ccdc_archive 'CCDC 1919888'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mua461_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This was a weakly diffracting crystal and the best of three data 
sets collected on different crystals prepared from several batches despite
collecting on a high intensity copper microsource.
;
_vrf_PLAT029_mua461_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: A small number of high angle data were omitted (> 118') but
retained a data:parameter ratio of 10:1
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H70 Dy4 N18 O26'
_chemical_formula_sum            'C66 H70 Dy4 N18 O26'
_chemical_formula_weight         2181.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.7253(10)
_cell_length_b                   18.0284(11)
_cell_length_c                   14.9893(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.787(2)
_cell_angle_gamma                90
_cell_volume                     3977.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      6.44
_cell_measurement_theta_max      59.39

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    20.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4290
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
sadabs 2016/2 Bruker AXS Madison WI USA
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture with Photon 100 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17969
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.398
_diffrn_reflns_theta_max         58.945
_diffrn_reflns_theta_full        58.945
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             5342
_reflns_number_gt                4372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The structure contained some poorly defined electron density in the 
latter stages of refinement which were treated with SQUEEZE within PLATON.
This afforded 37e- with a solvent accessible volume of 306e/A^3. Further
details are presented at the end of the cif.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+20.8773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5342
_refine_ls_number_parameters     533
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.98909(4) 0.60608(2) 0.53539(3) 0.02916(19) Uani 1 1 d . . . . .
Dy2 Dy 1.14629(4) 0.48356(2) 0.65890(3) 0.02969(19) Uani 1 1 d . . . . .
O1 O 0.9259(5) 0.8199(3) 0.3678(5) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.9477(4) 0.7201(3) 0.4908(4) 0.0355(14) Uani 1 1 d . . . . .
O3 O 1.0497(4) 0.5945(3) 0.6825(3) 0.0324(14) Uani 1 1 d . . . . .
O4 O 1.1295(5) 0.4889(4) 0.8964(4) 0.0506(18) Uani 1 1 d D . . . .
H4 H 1.180(4) 0.466(5) 0.891(6) 0.061 Uiso 1 1 d D U . . .
O5 O 1.3058(6) 0.4038(5) 0.9101(6) 0.080(3) Uani 1 1 d D . . . .
O6 O 1.2544(5) 0.4733(3) 0.7685(4) 0.0398(16) Uani 1 1 d . . . . .
O7 O 1.1433(4) 0.5781(3) 0.5536(4) 0.0308(14) Uani 1 1 d . . . . .
O O 1.0859(5) 0.7281(3) 0.3749(4) 0.0468(17) Uani 1 1 d D . . . .
H H 1.041(5) 0.753(5) 0.393(7) 0.056 Uiso 1 1 d D U . . .
O9 O 0.8119(5) 0.5132(3) 0.6467(4) 0.0443(17) Uani 1 1 d . . . . .
O10 O 0.8446(4) 0.5696(3) 0.4896(3) 0.0311(14) Uani 1 1 d . . . . .
O11 O 0.9280(4) 0.6137(3) 0.2614(4) 0.0363(15) Uani 1 1 d . . . . .
O12 O 0.9103(5) 0.8003(4) 0.0581(5) 0.0549(19) Uani 1 1 d D . . . .
H12 H 0.873(6) 0.834(4) 0.041(7) 0.066 Uiso 1 1 d D U . . .
O13 O 1.0018(4) 0.4738(3) 0.5869(3) 0.0263(13) Uani 1 1 d . . . . .
H13 H 0.953951 0.459738 0.627655 0.032 Uiso 1 1 calc R U . . .
N1 N 0.9081(5) 0.6710(4) 0.6596(4) 0.0355(18) Uani 1 1 d . . . . .
N2 N 0.9208(6) 0.6416(4) 0.7457(5) 0.041(2) Uani 1 1 d . . . . .
N3 N 1.0946(6) 0.5257(4) 0.8208(5) 0.040(2) Uani 1 1 d . . . . .
N4 N 1.2979(5) 0.5312(4) 0.6043(5) 0.0334(18) Uani 1 1 d . . . . .
N5 N 1.2952(6) 0.5812(4) 0.5300(5) 0.0363(19) Uani 1 1 d . . . . .
N6 N 1.1107(6) 0.6747(3) 0.4378(5) 0.0366(19) Uani 1 1 d . . . . .
N7 N 0.7866(5) 0.6470(4) 0.3475(4) 0.0345(18) Uani 1 1 d . . . . .
N8 N 0.8094(6) 0.6889(4) 0.2733(5) 0.0379(19) Uani 1 1 d D . . . .
H8 H 0.776(5) 0.726(3) 0.261(6) 0.045 Uiso 1 1 d D U . . .
N9 N 0.8725(6) 0.7646(4) 0.1298(5) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.9298(10) 0.8812(5) 0.3093(8) 0.070(4) Uani 1 1 d . . . . .
H1A H 0.872472 0.886484 0.277554 0.106 Uiso 1 1 calc R U . . .
H1B H 0.976879 0.873314 0.267439 0.106 Uiso 1 1 calc R U . . .
H1C H 0.942549 0.925448 0.343004 0.106 Uiso 1 1 calc R U . . .
C2 C 0.8685(7) 0.8229(5) 0.4364(6) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.7998(8) 0.8753(6) 0.4454(8) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.790547 0.911219 0.401552 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7453(8) 0.8744(6) 0.5187(9) 0.064(3) Uani 1 1 d . . . . .
H4A H 0.698480 0.908760 0.522789 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7592(7) 0.8241(5) 0.5847(7) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.723068 0.825175 0.634509 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8284(7) 0.7696(5) 0.5788(6) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.8822(7) 0.7685(5) 0.5027(6) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.8484(7) 0.7247(5) 0.6559(6) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.816441 0.734521 0.707163 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9957(7) 0.6024(5) 0.7486(6) 0.035(2) Uani 1 1 d . . . . .
C10 C 1.0247(7) 0.5650(5) 0.8325(6) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.9779(10) 0.5783(8) 0.9194(7) 0.085(4) Uani 1 1 d . . . . .
H11A H 0.939269 0.536978 0.931898 0.127 Uiso 1 1 calc R U . . .
H11B H 0.942077 0.622717 0.914767 0.127 Uiso 1 1 calc R U . . .
H11C H 1.022768 0.583751 0.966881 0.127 Uiso 1 1 calc R U . . .
C12 C 1.3319(13) 0.3634(11) 0.9906(11) 0.144(8) Uani 1 1 d . . . . .
H12A H 1.348993 0.313763 0.975202 0.217 Uiso 1 1 calc R U . . .
H12B H 1.281554 0.361892 1.029726 0.217 Uiso 1 1 calc R U . . .
H12C H 1.382363 0.387876 1.020028 0.217 Uiso 1 1 calc R U . . .
C13 C 1.3712(10) 0.4101(6) 0.8465(9) 0.075(4) Uani 1 1 d . . . . .
C14 C 1.4575(11) 0.3833(8) 0.8516(11) 0.093(5) Uani 1 1 d . . . . .
H14 H 1.476932 0.356608 0.901789 0.111 Uiso 1 1 calc R U . . .
C15 C 1.5169(10) 0.3952(8) 0.7832(11) 0.093(5) Uani 1 1 d . . . . .
H15 H 1.575914 0.376837 0.787437 0.111 Uiso 1 1 calc R U . . .
C16 C 1.4884(8) 0.4335(6) 0.7103(9) 0.066(3) Uani 1 1 d . . . . .
H16 H 1.528543 0.440988 0.664482 0.079 Uiso 1 1 calc R U . . .
C17 C 1.4004(7) 0.4623(5) 0.7015(7) 0.047(3) Uani 1 1 d . . . . .
C18 C 1.3372(8) 0.4493(5) 0.7713(7) 0.046(3) Uani 1 1 d . . . . .
C19 C 1.3779(7) 0.5071(5) 0.6249(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 1.424635 0.519690 0.587375 0.047 Uiso 1 1 calc R U . . .
C20 C 1.2112(7) 0.6006(4) 0.5121(6) 0.030(2) Uani 1 1 d . . . . .
C21 C 1.1941(7) 0.6556(5) 0.4393(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 1.2640(8) 0.6877(6) 0.3806(7) 0.057(3) Uani 1 1 d . . . . .
H22A H 1.240345 0.689650 0.320191 0.086 Uiso 1 1 calc R U . . .
H22B H 1.317472 0.657245 0.383249 0.086 Uiso 1 1 calc R U . . .
H22C H 1.279168 0.736933 0.400442 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7954(9) 0.4878(6) 0.7355(7) 0.059(3) Uani 1 1 d . . . . .
H23A H 0.780815 0.529330 0.772466 0.088 Uiso 1 1 calc R U . . .
H23B H 0.848738 0.463521 0.759542 0.088 Uiso 1 1 calc R U . . .
H23C H 0.745461 0.453481 0.733824 0.088 Uiso 1 1 calc R U . . .
C24 C 0.7456(6) 0.5594(5) 0.6088(6) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.6654(7) 0.5777(6) 0.6475(7) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.652679 0.558903 0.703500 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6035(8) 0.6237(6) 0.6044(7) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.548722 0.634636 0.630663 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6226(7) 0.6535(5) 0.5226(6) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.581008 0.685083 0.494181 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7039(6) 0.6364(5) 0.4822(6) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.7669(7) 0.5879(5) 0.5240(6) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.7256(6) 0.6721(4) 0.3992(6) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.694155 0.714830 0.382442 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8847(7) 0.6681(5) 0.2344(6) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.9194(6) 0.7103(5) 0.1578(6) 0.036(2) Uani 1 1 d . . . . .
C33 C 1.0076(8) 0.6862(6) 0.1242(8) 0.066(3) Uani 1 1 d . . . . .
H33A H 1.014430 0.704656 0.064708 0.099 Uiso 1 1 calc R U . . .
H33B H 1.010245 0.633015 0.123712 0.099 Uiso 1 1 calc R U . . .
H33C H 1.055744 0.705277 0.162369 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.241(5) . ?
Dy1 O10 2.311(6) . ?
Dy1 O7 2.334(6) . ?
Dy1 O13 2.338(5) 3_766 ?
Dy1 O3 2.362(5) . ?
Dy1 O13 2.512(5) . ?
Dy1 N1 2.529(7) . ?
Dy1 N6 2.653(7) . ?
Dy2 O6 2.259(6) . ?
Dy2 O7 2.323(5) . ?
Dy2 O13 2.362(6) . ?
Dy2 O11 2.405(6) 3_766 ?
Dy2 O10 2.430(5) 3_766 ?
Dy2 O3 2.487(5) . ?
Dy2 N4 2.550(8) . ?
Dy2 N7 2.556(7) 3_766 ?
Dy2 N3 2.677(7) . ?
O1 C2 1.352(12) . ?
O1 C1 1.414(11) . ?
O2 C7 1.317(11) . ?
O3 C9 1.297(10) . ?
O4 N3 1.397(9) . ?
O4 H4 0.857(18) . ?
O5 C13 1.381(16) . ?
O5 C12 1.450(14) . ?
O6 C18 1.292(12) . ?
O7 C20 1.261(10) . ?
O N6 1.389(9) . ?
O H 0.85(2) . ?
O9 C24 1.391(11) . ?
O9 C23 1.435(11) . ?
O10 C29 1.312(10) . ?
O11 C31 1.231(10) . ?
O12 N9 1.385(10) . ?
O12 H12 0.85(2) . ?
O13 H13 0.9800 . ?
N1 C8 1.309(11) . ?
N1 N2 1.402(10) . ?
N2 C9 1.309(12) . ?
N3 C10 1.266(12) . ?
N4 C19 1.284(12) . ?
N4 N5 1.433(10) . ?
N5 C20 1.304(11) . ?
N6 C21 1.274(11) . ?
N7 C30 1.286(11) . ?
N7 N8 1.394(10) . ?
N8 C31 1.323(12) . ?
N8 H8 0.84(2) . ?
N9 C32 1.262(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.405(13) . ?
C2 C3 1.394(14) . ?
C3 C4 1.381(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(14) . ?
C6 C8 1.433(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.478(13) . ?
C10 C11 1.513(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.360(19) . ?
C13 C18 1.409(15) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(14) . ?
C16 H16 0.9300 . ?
C17 C19 1.436(14) . ?
C17 C18 1.441(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.491(12) . ?
C21 C22 1.491(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.372(13) . ?
C24 C29 1.416(12) . ?
C25 C26 1.378(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.407(13) . ?
C28 C30 1.445(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.482(12) . ?
C32 C33 1.473(13) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
O2 Dy1 O10 86.2(2) . . ?
O2 Dy1 O7 119.2(2) . . ?
O10 Dy1 O7 148.95(19) . . ?
O2 Dy1 O13 110.68(19) . 3_766 ?
O10 Dy1 O13 70.51(19) . 3_766 ?
O7 Dy1 O13 83.06(19) . 3_766 ?
O2 Dy1 O3 116.78(19) . . ?
O10 Dy1 O3 124.73(19) . . ?
O7 Dy1 O3 62.24(19) . . ?
O13 Dy1 O3 130.43(18) 3_766 . ?
O2 Dy1 O13 168.5(2) . . ?
O10 Dy1 O13 83.10(18) . . ?
O7 Dy1 O13 72.32(18) . . ?
O13 Dy1 O13 69.56(19) 3_766 . ?
O3 Dy1 O13 66.86(17) . . ?
O2 Dy1 N1 70.4(2) . . ?
O10 Dy1 N1 84.3(2) . . ?
O7 Dy1 N1 119.5(2) . . ?
O13 Dy1 N1 154.4(2) 3_766 . ?
O3 Dy1 N1 61.7(2) . . ?
O13 Dy1 N1 104.2(2) . . ?
O2 Dy1 N6 65.8(2) . . ?
O10 Dy1 N6 126.9(2) . . ?
O7 Dy1 N6 59.6(2) . . ?
O13 Dy1 N6 78.39(19) 3_766 . ?
O3 Dy1 N6 108.3(2) . . ?
O13 Dy1 N6 124.5(2) . . ?
N1 Dy1 N6 122.1(2) . . ?
O6 Dy2 O7 123.5(2) . . ?
O6 Dy2 O13 158.5(2) . . ?
O7 Dy2 O13 75.32(18) . . ?
O6 Dy2 O11 84.3(2) . 3_766 ?
O7 Dy2 O11 150.9(2) . 3_766 ?
O13 Dy2 O11 75.82(19) . 3_766 ?
O6 Dy2 O10 125.1(2) . 3_766 ?
O7 Dy2 O10 70.57(18) . 3_766 ?
O13 Dy2 O10 68.10(18) . 3_766 ?
O11 Dy2 O10 101.90(19) 3_766 3_766 ?
O6 Dy2 O3 110.9(2) . . ?
O7 Dy2 O3 60.50(18) . . ?
O13 Dy2 O3 67.27(18) . . ?
O11 Dy2 O3 104.18(19) 3_766 . ?
O10 Dy2 O3 119.70(18) 3_766 . ?
O6 Dy2 N4 69.9(2) . . ?
O7 Dy2 N4 62.2(2) . . ?
O13 Dy2 N4 131.6(2) . . ?
O11 Dy2 N4 145.2(2) 3_766 . ?
O10 Dy2 N4 76.4(2) 3_766 . ?
O3 Dy2 N4 106.6(2) . . ?
O6 Dy2 N7 71.8(2) . 3_766 ?
O7 Dy2 N7 130.5(2) . 3_766 ?
O13 Dy2 N7 104.9(2) . 3_766 ?
O11 Dy2 N7 61.9(2) 3_766 3_766 ?
O10 Dy2 N7 64.5(2) 3_766 3_766 ?
O3 Dy2 N7 165.9(2) . 3_766 ?
N4 Dy2 N7 87.4(2) . 3_766 ?
O6 Dy2 N3 65.1(2) . . ?
O7 Dy2 N3 114.1(2) . . ?
O13 Dy2 N3 99.1(2) . . ?
O11 Dy2 N3 67.0(2) 3_766 . ?
O10 Dy2 N3 165.4(2) 3_766 . ?
O3 Dy2 N3 57.5(2) . . ?
N4 Dy2 N3 118.2(2) . . ?
N7 Dy2 N3 114.6(2) 3_766 . ?
C2 O1 C1 118.6(8) . . ?
C7 O2 Dy1 139.6(6) . . ?
C9 O3 Dy1 118.8(6) . . ?
C9 O3 Dy2 124.3(5) . . ?
Dy1 O3 Dy2 97.99(18) . . ?
N3 O4 H4 116(6) . . ?
C13 O5 C12 116.3(11) . . ?
C18 O6 Dy2 133.9(6) . . ?
C20 O7 Dy2 124.9(5) . . ?
C20 O7 Dy1 131.0(5) . . ?
Dy2 O7 Dy1 103.6(2) . . ?
N6 O H 110(7) . . ?
C24 O9 C23 115.7(7) . . ?
C29 O10 Dy1 128.1(5) . . ?
C29 O10 Dy2 122.2(5) . 3_766 ?
Dy1 O10 Dy2 107.9(2) . 3_766 ?
C31 O11 Dy2 120.3(6) . 3_766 ?
N9 O12 H12 107(8) . . ?
Dy1 O13 Dy2 109.3(2) 3_766 . ?
Dy1 O13 Dy1 110.44(19) 3_766 . ?
Dy2 O13 Dy1 97.30(18) . . ?
Dy1 O13 H13 112.9 3_766 . ?
Dy2 O13 H13 112.9 . . ?
Dy1 O13 H13 112.9 . . ?
C8 N1 N2 112.9(7) . . ?
C8 N1 Dy1 130.0(6) . . ?
N2 N1 Dy1 116.7(5) . . ?
C9 N2 N1 108.8(7) . . ?
C10 N3 O4 115.7(7) . . ?
C10 N3 Dy2 122.6(6) . . ?
O4 N3 Dy2 119.6(5) . . ?
C19 N4 N5 113.7(8) . . ?
C19 N4 Dy2 128.0(6) . . ?
N5 N4 Dy2 117.3(5) . . ?
C20 N5 N4 109.4(7) . . ?
C21 N6 O 115.5(7) . . ?
C21 N6 Dy1 122.1(5) . . ?
O N6 Dy1 122.0(6) . . ?
C30 N7 N8 118.8(7) . . ?
C30 N7 Dy2 128.6(6) . 3_766 ?
N8 N7 Dy2 111.4(5) . 3_766 ?
C31 N8 N7 115.1(7) . . ?
C31 N8 H8 128(7) . . ?
N7 N8 H8 117(7) . . ?
C32 N9 O12 112.9(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 115.5(8) . . ?
O1 C2 C3 125.0(9) . . ?
C7 C2 C3 119.5(10) . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.7(10) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.7(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.8(9) . . ?
C7 C6 C8 122.6(9) . . ?
C5 C6 C8 118.0(9) . . ?
O2 C7 C6 123.4(8) . . ?
O2 C7 C2 117.1(9) . . ?
C6 C7 C2 119.4(9) . . ?
N1 C8 C6 124.9(8) . . ?
N1 C8 H8A 117.5 . . ?
C6 C8 H8A 117.5 . . ?
N2 C9 O3 124.7(8) . . ?
N2 C9 C10 119.7(8) . . ?
O3 C9 C10 115.6(9) . . ?
N3 C10 C9 110.7(8) . . ?
N3 C10 C11 127.0(9) . . ?
C9 C10 C11 122.2(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.2(14) . . ?
C14 C13 O5 127.0(11) . . ?
C18 C13 O5 110.8(11) . . ?
C13 C14 C15 120.9(13) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.4(13) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 122.0(13) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C19 118.4(10) . . ?
C16 C17 C18 119.3(10) . . ?
C19 C17 C18 122.3(9) . . ?
O6 C18 C13 120.3(11) . . ?
O6 C18 C17 123.5(9) . . ?
C13 C18 C17 116.1(11) . . ?
N4 C19 C17 124.7(9) . . ?
N4 C19 H19 117.6 . . ?
C17 C19 H19 117.6 . . ?
O7 C20 N5 125.0(8) . . ?
O7 C20 C21 117.2(8) . . ?
N5 C20 C21 117.8(8) . . ?
N6 C21 C20 109.4(8) . . ?
N6 C21 C22 124.6(8) . . ?
C20 C21 C22 125.9(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O9 125.0(8) . . ?
C25 C24 C29 120.7(9) . . ?
O9 C24 C29 114.3(7) . . ?
C24 C25 C26 120.8(9) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.2(10) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.5(8) . . ?
C27 C28 C30 119.5(8) . . ?
C29 C28 C30 119.9(8) . . ?
O10 C29 C28 123.5(8) . . ?
O10 C29 C24 118.8(8) . . ?
C28 C29 C24 117.6(8) . . ?
N7 C30 C28 122.7(8) . . ?
N7 C30 H30 118.7 . . ?
C28 C30 H30 118.7 . . ?
O11 C31 N8 120.9(8) . . ?
O11 C31 C32 118.5(9) . . ?
N8 C31 C32 120.6(8) . . ?
N9 C32 C33 126.5(8) . . ?
N9 C32 C31 117.2(8) . . ?
C33 C32 C31 116.2(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         1.978
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_MUA483_a
_database_code_depnum_ccdc_archive 'CCDC 1919890'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_MUA483_a            
;
PROBLEM: Hirshfeld Test Diff for C52 --C53 . 9.8 s.u.
RESPONSE: C53 somewhat prolate (see below) but did not merit splitting. 
;
_vrf_PLAT094_MUA483_a            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.37 Report
RESPONSE: Some residual electron density located in final difference map but 
made no chemical sense in relation to atomic positions and their Uij. The 
structure is close-packed and there was no void space which might lead to 
unexpected anomalies. In addition there was no clear evidence for twinning 
(e.g no systematic Fo > Fc for most disagreeable reflections). Omitting some 
of the higher angle data led to a small reduction in residual electron 
density but this was not significant. The residual electron density is most 
likely caused by an imperfect absorption correction but the data were 
re-processed using both strong and weak absorber corrections and this led to 
no marked change in residuals. In other regards the molecular structure and 
connectivity shows no significant issues.
;
_vrf_PLAT213_MUA483_a            
;
PROBLEM: Atom C52             has ADP max/min Ratio .....        3.2 prolat
RESPONSE: Acknowledged but insufficient distortion of the Uij to merit splitting.
;
_vrf_PLAT220_MUA483_a            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: ...
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H74 Gd4 N18 O26'
_chemical_formula_sum            'C68 H74 Gd4 N18 O26'
_chemical_formula_weight         2188.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3795(6)
_cell_length_b                   12.1400(6)
_cell_length_c                   14.4181(7)
_cell_angle_alpha                85.283(2)
_cell_angle_beta                 75.253(2)
_cell_angle_gamma                74.747(2)
_cell_volume                     1858.11(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   'SADABS 2016/2, Bruker AXS Madison WI USA'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30394
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.890
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6535
_reflns_number_gt                5024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+29.8631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6535
_refine_ls_number_parameters     536
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.69635(4) 0.84423(3) 0.61661(3) 0.01906(12) Uani 1 1 d . . . . .
Gd2 Gd 0.33974(4) 0.96565(3) 0.60510(3) 0.02049(12) Uani 1 1 d . . . . .
N11 N 0.1637(7) 0.8639(6) 0.6100(5) 0.0286(17) Uani 1 1 d . . . . .
O11 O 0.2100(8) 0.9530(7) 0.9394(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.1883(14) 0.9707(12) 1.0400(7) 0.066(4) Uani 1 1 d . . . . .
H11A H 0.0982 0.9851 1.0699 0.099 Uiso 1 1 calc R U . . .
H11B H 0.2183 1.0367 1.0494 0.099 Uiso 1 1 calc R U . . .
H11C H 0.2336 0.9026 1.0695 0.099 Uiso 1 1 calc R U . . .
O12 O 0.2323(6) 0.9416(6) 0.7563(4) 0.0340(15) Uani 1 1 d . . . . .
N12 N 0.1251(7) 0.8650(6) 0.5250(5) 0.0259(16) Uani 1 1 d . . . . .
H12 H 0.0829 0.8189 0.5129 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1623(10) 0.8717(10) 0.9133(7) 0.045(3) Uani 1 1 d . . . . .
O13 O 0.2187(5) 1.0137(5) 0.4878(4) 0.0248(13) Uani 1 1 d . . . . .
N13 N 0.1698(7) 1.0457(6) 0.3254(5) 0.0305(17) Uani 1 1 d . . . . .
C13 C 0.1051(10) 0.7978(11) 0.9733(8) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.0962 0.8000 1.0405 0.063 Uiso 1 1 calc R U . . .
O14 O 0.1474(7) 1.0676(7) 0.2348(5) 0.0445(18) Uani 1 1 d D . . . .
H14A H 0.168(11) 1.128(5) 0.217(5) 0.053 Uiso 1 1 d D U . . .
C14 C 0.0601(11) 0.7197(12) 0.9362(9) 0.063(4) Uani 1 1 d . . . . .
H14 H 0.0213 0.6680 0.9782 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0712(11) 0.7165(10) 0.8390(8) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.0417 0.6615 0.8143 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1257(9) 0.7937(9) 0.7764(7) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.1783(8) 0.8698(8) 0.8111(7) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.1146(9) 0.7992(8) 0.6771(7) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.0684 0.7523 0.6605 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1604(8) 0.9440(7) 0.4667(6) 0.0246(18) Uani 1 1 d . . . . .
C20 C 0.1298(8) 0.9619(8) 0.3708(7) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.0695(9) 0.8877(8) 0.3326(7) 0.037(2) Uani 1 1 d . . . . .
H21A H -0.0078 0.9340 0.3170 0.055 Uiso 1 1 calc R U . . .
H21B H 0.0494 0.8295 0.3809 0.055 Uiso 1 1 calc R U . . .
H21C H 0.1270 0.8505 0.2746 0.055 Uiso 1 1 calc R U . . .
O31 O 0.4717(6) 0.7512(6) 0.8453(4) 0.0336(15) Uani 1 1 d . . . . .
N31 N 0.4239(6) 0.7894(6) 0.4967(5) 0.0261(16) Uani 1 1 d . . . . .
C31 C 0.4492(10) 0.7227(10) 0.9455(7) 0.043(3) Uani 1 1 d . . . . .
H31A H 0.3622 0.7173 0.9695 0.065 Uiso 1 1 calc R U . . .
H31B H 0.4634 0.7822 0.9802 0.065 Uiso 1 1 calc R U . . .
H31C H 0.5064 0.6493 0.9553 0.065 Uiso 1 1 calc R U . . .
O32 O 0.4887(5) 0.8163(5) 0.6609(4) 0.0250(13) Uani 1 1 d . . . . .
N32 N 0.4384(6) 0.7984(6) 0.3966(5) 0.0253(16) Uani 1 1 d . . . . .
C32 C 0.4473(8) 0.6814(7) 0.7871(6) 0.0274(19) Uani 1 1 d . . . . .
O33 O 0.4620(5) 0.9801(5) 0.4129(4) 0.0235(12) Uani 1 1 d . . . . .
N33 N 0.4329(7) 1.0267(7) 0.2406(5) 0.0347(19) Uani 1 1 d . . . . .
C33 C 0.4152(10) 0.5795(9) 0.8178(7) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.4106 0.5542 0.8824 0.048 Uiso 1 1 calc R U . . .
O34 O 0.4293(8) 1.0545(7) 0.1457(5) 0.053(2) Uani 1 1 d D . . . .
H34A H 0.446(8) 1.116(4) 0.148(9) 0.063 Uiso 1 1 d D U . . .
C34 C 0.3894(11) 0.5141(9) 0.7538(8) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.3673 0.4445 0.7754 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3955(9) 0.5482(8) 0.6618(8) 0.039(2) Uani 1 1 d . . . . .
H35 H 0.3795 0.5016 0.6190 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4257(8) 0.6537(7) 0.6279(7) 0.029(2) Uani 1 1 d . . . . .
C37 C 0.4541(8) 0.7196(8) 0.6914(6) 0.0274(19) Uani 1 1 d . . . . .
C38 C 0.4321(8) 0.6864(8) 0.5289(7) 0.030(2) Uani 1 1 d . . . . .
H38 H 0.4431 0.6285 0.4847 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4560(7) 0.8944(7) 0.3641(6) 0.0211(17) Uani 1 1 d . . . . .
C40 C 0.4620(8) 0.9188(8) 0.2592(6) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.4890(12) 0.8254(9) 0.1901(7) 0.048(3) Uani 1 1 d . . . . .
H41A H 0.4252 0.8423 0.1529 0.072 Uiso 1 1 calc R U . . .
H41B H 0.4877 0.7530 0.2255 0.072 Uiso 1 1 calc R U . . .
H41C H 0.5720 0.8193 0.1466 0.072 Uiso 1 1 calc R U . . .
O51 O 0.7611(7) 0.6787(7) 0.9122(5) 0.0451(18) Uani 1 1 d . . . . .
N51 N 0.7299(7) 0.6504(7) 0.5584(5) 0.0311(17) Uani 1 1 d . . . . .
C51 C 0.7627(12) 0.6542(12) 1.0097(8) 0.058(3) Uani 1 1 d . . . . .
H51A H 0.6853 0.6329 1.0437 0.087 Uiso 1 1 calc R U . . .
H51B H 0.7685 0.7219 1.0392 0.087 Uiso 1 1 calc R U . . .
H51C H 0.8352 0.5908 1.0138 0.087 Uiso 1 1 calc R U . . .
O52 O 0.7484(6) 0.7281(5) 0.7362(5) 0.0355(15) Uani 1 1 d . . . . .
N52 N 0.7486(7) 0.6401(6) 0.4592(5) 0.0299(17) Uani 1 1 d . . . . .
C52 C 0.7560(10) 0.5953(13) 0.8578(8) 0.060(4) Uani 1 1 d . . . . .
O53 O 0.6866(5) 0.8383(5) 0.4587(4) 0.0267(13) Uani 1 1 d . . . . .
N53 N 0.7452(7) 0.8443(7) 0.2781(5) 0.0334(18) Uani 1 1 d . . . . .
C53 C 0.7584(11) 0.4830(9) 0.8954(8) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.7640 0.4646 0.9597 0.058 Uiso 1 1 calc R U . . .
O54 O 0.7847(7) 0.8533(5) 0.1794(4) 0.0474(19) Uani 1 1 d D . . . .
H54A H 0.7905 0.9179 0.1573 0.057 Uiso 1 1 d D U . . .
C54 C 0.7523(12) 0.3992(10) 0.8355(9) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.7551 0.3234 0.8591 0.069 Uiso 1 1 calc R U . . .
C55 C 0.7423(11) 0.4273(9) 0.7445(8) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.7351 0.3714 0.7053 0.058 Uiso 1 1 calc R U . . .
C56 C 0.7426(9) 0.5374(8) 0.7073(7) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.7502(8) 0.6236(7) 0.7646(6) 0.028(2) Uani 1 1 d . . . . .
C58 C 0.7389(9) 0.5549(8) 0.6059(7) 0.034(2) Uani 1 1 d . . . . .
H58 H 0.7437 0.4894 0.5720 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7307(8) 0.7383(8) 0.4169(6) 0.029(2) Uani 1 1 d . . . . .
C60 C 0.7692(9) 0.7433(8) 0.3106(6) 0.032(2) Uani 1 1 d . . . . .
C61 C 0.8427(12) 0.6388(9) 0.2542(7) 0.050(3) Uani 1 1 d . . . . .
H61A H 0.8094 0.6365 0.1982 0.075 Uiso 1 1 calc R U . . .
H61B H 0.8358 0.5707 0.2945 0.075 Uiso 1 1 calc R U . . .
H61C H 0.9311 0.6407 0.2327 0.075 Uiso 1 1 calc R U . . .
O71 O 0.9281(5) 0.7600(5) 0.5412(5) 0.0301(14) Uani 1 1 d . . . . .
C71 C 1.0038(11) 0.6445(9) 0.5340(11) 0.061(4) Uani 1 1 d . . . . .
H71A H 0.9718 0.6001 0.5901 0.092 Uiso 1 1 calc R U . . .
H71B H 1.0909 0.6440 0.5312 0.092 Uiso 1 1 calc R U . . .
H71C H 1.0003 0.6106 0.4756 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O52 2.234(6) . ?
Gd1 O53 2.315(6) . ?
Gd1 O32 2.392(6) . ?
Gd1 O13 2.426(6) 2_676 ?
Gd1 N51 2.465(8) . ?
Gd1 O33 2.489(6) 2_676 ?
Gd1 O71 2.547(6) . ?
Gd1 N33 2.575(8) 2_676 ?
Gd1 N13 2.590(8) 2_676 ?
Gd1 Gd2 3.8300(6) 2_676 ?
Gd1 Gd2 3.9779(6) . ?
Gd2 O12 2.249(6) . ?
Gd2 O32 2.376(6) . ?
Gd2 O13 2.388(6) . ?
Gd2 O53 2.451(6) 2_676 ?
Gd2 O33 2.459(5) 2_676 ?
Gd2 N31 2.578(7) . ?
Gd2 N11 2.600(7) . ?
Gd2 O33 2.780(6) . ?
Gd2 N53 2.781(8) 2_676 ?
Gd2 Gd1 3.8301(6) 2_676 ?
N11 C18 1.303(11) . ?
N11 N12 1.400(10) . ?
O11 C12 1.364(14) . ?
O11 C11 1.432(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O12 C17 1.298(11) . ?
N12 C19 1.299(11) . ?
N12 H12 0.8800 . ?
C12 C13 1.366(15) . ?
C12 C17 1.439(14) . ?
O13 C19 1.299(10) . ?
O13 Gd1 2.426(6) 2_676 ?
N13 C20 1.285(12) . ?
N13 O14 1.386(9) . ?
N13 Gd1 2.590(8) 2_676 ?
C13 C14 1.388(18) . ?
C13 H13 0.9500 . ?
O14 H14A 0.828(10) . ?
C14 C15 1.378(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(14) . ?
C16 C18 1.463(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(12) . ?
C20 C21 1.478(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O31 C32 1.362(11) . ?
O31 C31 1.430(11) . ?
N31 C38 1.285(11) . ?
N31 N32 1.409(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O32 C37 1.341(10) . ?
N32 C39 1.267(11) . ?
C32 C33 1.388(13) . ?
C32 C37 1.409(12) . ?
O33 C39 1.328(9) . ?
O33 Gd2 2.459(5) 2_676 ?
O33 Gd1 2.489(6) 2_676 ?
N33 C40 1.287(12) . ?
N33 O34 1.391(10) . ?
N33 Gd1 2.575(8) 2_676 ?
C33 C34 1.396(15) . ?
C33 H33 0.9500 . ?
O34 H34A 0.827(10) . ?
C34 C35 1.346(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.429(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(13) . ?
C36 C38 1.438(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.505(12) . ?
C40 C41 1.490(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O51 C52 1.352(14) . ?
O51 C51 1.417(12) . ?
N51 C58 1.292(11) . ?
N51 N52 1.402(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O52 C57 1.297(11) . ?
N52 C59 1.285(12) . ?
C52 C57 1.374(14) . ?
C52 C53 1.421(17) . ?
O53 C59 1.317(10) . ?
O53 Gd2 2.451(6) 2_676 ?
N53 C60 1.262(12) . ?
N53 O54 1.383(9) . ?
N53 Gd2 2.781(8) 2_676 ?
C53 C54 1.414(17) . ?
C53 H53 0.9500 . ?
O54 H54A 0.835(6) . ?
C54 C55 1.354(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.419(14) . ?
C56 C58 1.469(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.483(12) . ?
C60 C61 1.496(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O71 C71 1.436(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O52 Gd1 O53 140.6(2) . . ?
O52 Gd1 O32 90.6(2) . . ?
O53 Gd1 O32 86.9(2) . . ?
O52 Gd1 O13 136.4(2) . 2_676 ?
O53 Gd1 O13 65.9(2) . 2_676 ?
O32 Gd1 O13 130.83(19) . 2_676 ?
O52 Gd1 N51 75.4(2) . . ?
O53 Gd1 N51 65.7(2) . . ?
O32 Gd1 N51 77.7(2) . . ?
O13 Gd1 N51 120.5(2) 2_676 . ?
O52 Gd1 O33 140.8(2) . 2_676 ?
O53 Gd1 O33 73.42(19) . 2_676 ?
O32 Gd1 O33 68.48(19) . 2_676 ?
O13 Gd1 O33 64.88(19) 2_676 2_676 ?
N51 Gd1 O33 127.6(2) . 2_676 ?
O52 Gd1 O71 80.2(2) . . ?
O53 Gd1 O71 80.9(2) . . ?
O32 Gd1 O71 147.17(19) . . ?
O13 Gd1 O71 70.59(19) 2_676 . ?
N51 Gd1 O71 69.5(2) . . ?
O33 Gd1 O71 134.55(19) 2_676 . ?
O52 Gd1 N33 80.9(2) . 2_676 ?
O53 Gd1 N33 134.3(2) . 2_676 ?
O32 Gd1 N33 71.4(2) . 2_676 ?
O13 Gd1 N33 98.5(2) 2_676 2_676 ?
N51 Gd1 N33 140.5(3) . 2_676 ?
O33 Gd1 N33 61.4(2) 2_676 2_676 ?
O71 Gd1 N33 136.5(2) . 2_676 ?
O52 Gd1 N13 80.1(2) . 2_676 ?
O53 Gd1 N13 124.5(2) . 2_676 ?
O32 Gd1 N13 139.2(2) . 2_676 ?
O13 Gd1 N13 60.2(2) 2_676 2_676 ?
N51 Gd1 N13 135.7(2) . 2_676 ?
O33 Gd1 N13 94.2(2) 2_676 2_676 ?
O71 Gd1 N13 70.4(2) . 2_676 ?
N33 Gd1 N13 67.9(2) 2_676 2_676 ?
O52 Gd1 Gd2 171.38(17) . 2_676 ?
O53 Gd1 Gd2 37.75(14) . 2_676 ?
O32 Gd1 Gd2 97.44(14) . 2_676 ?
O13 Gd1 Gd2 36.93(13) 2_676 2_676 ?
N51 Gd1 Gd2 103.36(18) . 2_676 ?
O33 Gd1 Gd2 46.46(13) 2_676 2_676 ?
O71 Gd1 Gd2 91.33(14) . 2_676 ?
N33 Gd1 Gd2 104.46(18) 2_676 2_676 ?
N13 Gd1 Gd2 95.51(17) 2_676 2_676 ?
O52 Gd1 Gd2 121.25(17) . . ?
O53 Gd1 Gd2 72.07(14) . . ?
O32 Gd1 Gd2 33.33(14) . . ?
O13 Gd1 Gd2 97.69(13) 2_676 . ?
N51 Gd1 Gd2 98.42(17) . . ?
O33 Gd1 Gd2 36.25(13) 2_676 . ?
O71 Gd1 Gd2 152.92(14) . . ?
N33 Gd1 Gd2 67.89(17) 2_676 . ?
N13 Gd1 Gd2 125.84(16) 2_676 . ?
Gd2 Gd1 Gd2 67.314(12) 2_676 . ?
O12 Gd2 O32 79.1(2) . . ?
O12 Gd2 O13 115.9(2) . . ?
O32 Gd2 O13 143.48(19) . . ?
O12 Gd2 O53 117.1(2) . 2_676 ?
O32 Gd2 O53 140.95(19) . 2_676 ?
O13 Gd2 O53 64.43(19) . 2_676 ?
O12 Gd2 O33 116.2(2) . 2_676 ?
O32 Gd2 O33 69.22(19) . 2_676 ?
O13 Gd2 O33 122.58(19) . 2_676 ?
O53 Gd2 O33 71.81(19) 2_676 2_676 ?
O12 Gd2 N31 117.4(2) . . ?
O32 Gd2 N31 66.5(2) . . ?
O13 Gd2 N31 77.3(2) . . ?
O53 Gd2 N31 122.8(2) 2_676 . ?
O33 Gd2 N31 98.6(2) 2_676 . ?
O12 Gd2 N11 68.3(2) . . ?
O32 Gd2 N11 100.9(2) . . ?
O13 Gd2 N11 60.3(2) . . ?
O53 Gd2 N11 118.0(2) 2_676 . ?
O33 Gd2 N11 167.0(2) 2_676 . ?
N31 Gd2 N11 69.1(2) . . ?
O12 Gd2 O33 174.4(2) . . ?
O32 Gd2 O33 101.00(18) . . ?
O13 Gd2 O33 60.79(18) . . ?
O53 Gd2 O33 66.33(18) 2_676 . ?
O33 Gd2 O33 68.73(19) 2_676 . ?
N31 Gd2 O33 58.1(2) . . ?
N11 Gd2 O33 106.2(2) . . ?
O12 Gd2 N53 63.1(2) . 2_676 ?
O32 Gd2 N53 112.6(2) . 2_676 ?
O13 Gd2 N53 103.7(2) . 2_676 ?
O53 Gd2 N53 57.1(2) 2_676 2_676 ?
O33 Gd2 N53 80.1(2) 2_676 2_676 ?
N31 Gd2 N53 178.6(2) . 2_676 ?
N11 Gd2 N53 112.2(2) . 2_676 ?
O33 Gd2 N53 121.4(2) . 2_676 ?
O12 Gd2 Gd1 139.94(16) . 2_676 ?
O32 Gd2 Gd1 140.89(13) . 2_676 ?
O13 Gd2 Gd1 37.62(13) . 2_676 ?
O53 Gd2 Gd1 35.33(13) 2_676 2_676 ?
O33 Gd2 Gd1 85.79(13) 2_676 2_676 ?
N31 Gd2 Gd1 89.27(16) . 2_676 ?
N11 Gd2 Gd1 97.93(16) . 2_676 ?
O33 Gd2 Gd1 40.46(11) . 2_676 ?
N53 Gd2 Gd1 90.95(16) 2_676 2_676 ?
O12 Gd2 Gd1 103.42(16) . . ?
O32 Gd2 Gd1 33.59(13) . . ?
O13 Gd2 Gd1 138.98(14) . . ?
O53 Gd2 Gd1 108.17(14) 2_676 . ?
O33 Gd2 Gd1 36.75(13) 2_676 . ?
N31 Gd2 Gd1 74.65(15) . . ?
N11 Gd2 Gd1 131.68(16) . . ?
O33 Gd2 Gd1 79.01(11) . . ?
N53 Gd2 Gd1 104.02(16) 2_676 . ?
Gd1 Gd2 Gd1 112.686(12) 2_676 . ?
C18 N11 N12 113.1(7) . . ?
C18 N11 Gd2 129.3(6) . . ?
N12 N11 Gd2 117.0(5) . . ?
C12 O11 C11 117.2(9) . . ?
O11 C11 H11A 109.5 . . ?
O11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 O12 Gd2 141.8(6) . . ?
C19 N12 N11 110.2(7) . . ?
C19 N12 H12 124.9 . . ?
N11 N12 H12 124.9 . . ?
O11 C12 C13 126.6(10) . . ?
O11 C12 C17 112.2(9) . . ?
C13 C12 C17 121.2(11) . . ?
C19 O13 Gd2 121.8(5) . . ?
C19 O13 Gd1 127.5(5) . 2_676 ?
Gd2 O13 Gd1 105.4(2) . 2_676 ?
C20 N13 O14 114.6(7) . . ?
C20 N13 Gd1 125.1(6) . 2_676 ?
O14 N13 Gd1 120.0(5) . 2_676 ?
C12 C13 C14 120.2(11) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N13 O14 H14A 105(5) . . ?
C15 C14 C13 120.5(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.4(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.3(10) . . ?
C15 C16 C18 117.4(9) . . ?
C17 C16 C18 122.0(9) . . ?
O12 C17 C16 123.1(9) . . ?
O12 C17 C12 119.7(10) . . ?
C16 C17 C12 117.1(9) . . ?
N11 C18 C16 124.6(9) . . ?
N11 C18 H18 117.7 . . ?
C16 C18 H18 117.7 . . ?
N12 C19 O13 123.6(8) . . ?
N12 C19 C20 120.1(8) . . ?
O13 C19 C20 116.2(7) . . ?
N13 C20 C21 125.6(9) . . ?
N13 C20 C19 110.4(8) . . ?
C21 C20 C19 123.8(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 O31 C31 117.1(7) . . ?
C38 N31 N32 112.9(7) . . ?
C38 N31 Gd2 123.4(6) . . ?
N32 N31 Gd2 122.2(5) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 O32 Gd2 117.0(5) . . ?
C37 O32 Gd1 127.9(5) . . ?
Gd2 O32 Gd1 113.1(2) . . ?
C39 N32 N31 111.6(7) . . ?
O31 C32 C33 123.8(8) . . ?
O31 C32 C37 115.9(8) . . ?
C33 C32 C37 120.3(9) . . ?
C39 O33 Gd2 121.4(5) . 2_676 ?
C39 O33 Gd1 109.4(5) . 2_676 ?
Gd2 O33 Gd1 107.0(2) 2_676 2_676 ?
C39 O33 Gd2 110.9(5) . . ?
Gd2 O33 Gd2 111.27(19) 2_676 . ?
Gd1 O33 Gd2 93.08(18) 2_676 . ?
C40 N33 O34 114.5(8) . . ?
C40 N33 Gd1 116.1(6) . 2_676 ?
O34 N33 Gd1 124.0(6) . 2_676 ?
C32 C33 C34 120.1(9) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
N33 O34 H34A 93(9) . . ?
C35 C34 C33 120.9(9) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 118.9(9) . . ?
C37 C36 C38 122.2(8) . . ?
C35 C36 C38 118.9(9) . . ?
O32 C37 C32 120.4(8) . . ?
O32 C37 C36 120.6(8) . . ?
C32 C37 C36 119.0(8) . . ?
N31 C38 C36 123.9(8) . . ?
N31 C38 H38 118.1 . . ?
C36 C38 H38 118.1 . . ?
N32 C39 O33 127.6(8) . . ?
N32 C39 C40 117.0(7) . . ?
O33 C39 C40 115.3(7) . . ?
N33 C40 C41 126.3(9) . . ?
N33 C40 C39 111.9(8) . . ?
C41 C40 C39 121.6(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C52 O51 C51 118.8(10) . . ?
C58 N51 N52 114.5(8) . . ?
C58 N51 Gd1 129.0(7) . . ?
N52 N51 Gd1 116.3(5) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 O52 Gd1 137.7(6) . . ?
C59 N52 N51 111.5(7) . . ?
O51 C52 C57 117.1(12) . . ?
O51 C52 C53 121.3(10) . . ?
C57 C52 C53 121.7(11) . . ?
C59 O53 Gd1 117.1(5) . . ?
C59 O53 Gd2 132.3(5) . 2_676 ?
Gd1 O53 Gd2 106.9(2) . 2_676 ?
C60 N53 O54 114.2(7) . . ?
C60 N53 Gd2 122.8(6) . 2_676 ?
O54 N53 Gd2 122.1(5) . 2_676 ?
C54 C53 C52 118.9(10) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
N53 O54 H54A 116.1(7) . . ?
C55 C54 C53 119.8(10) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 121.0(11) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C57 121.0(9) . . ?
C55 C56 C58 115.6(10) . . ?
C57 C56 C58 123.4(9) . . ?
O52 C57 C52 117.6(10) . . ?
O52 C57 C56 124.8(8) . . ?
C52 C57 C56 117.6(9) . . ?
N51 C58 C56 126.5(9) . . ?
N51 C58 H58 116.8 . . ?
C56 C58 H58 116.8 . . ?
N52 C59 O53 126.3(8) . . ?
N52 C59 C60 118.6(8) . . ?
O53 C59 C60 115.0(8) . . ?
N53 C60 C59 112.3(8) . . ?
N53 C60 C61 126.3(9) . . ?
C59 C60 C61 121.0(9) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C71 O71 Gd1 131.9(6) . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_refine_diff_density_max         3.473
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_MUADy2
_database_code_depnum_ccdc_archive 'CCDC 1919889'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_MUADy2              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: sine(theta_max)/wavelength = 0.5487 and gives a data:parameter
ratio > 10:1, which is adequate for refinement.
;
_vrf_PLAT413_MUADy2              
;
PROBLEM: Short Inter XH3 .. XHn     H49A     ..H51A             1.88 Ang.  
RESPONSE: This is a contact between poorly located lattice solvent. Although the
Uij parameters were a little large, on reflection it was felt better to leave the
solvent molecules in the final refinement rather than treat with SQUEEZE. 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C45 H52 Dy2 N14 O23,, 2 (C H4 O), 2 (C4 H10 O)'
_chemical_formula_sum            'C55 H80 Dy2 N14 O27'
_chemical_formula_weight         1694.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3755(8)
_cell_length_b                   14.3138(11)
_cell_length_c                   23.9924(17)
_cell_angle_alpha                92.068(3)
_cell_angle_beta                 95.604(3)
_cell_angle_gamma                103.792(3)
_cell_volume                     3437.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      22.91

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.248
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2012/1 Bruker AXS Madison WI USA
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73591
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         22.954
_diffrn_reflns_theta_full        22.954
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9481
_reflns_number_gt                8535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+10.8509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9481
_refine_ls_number_parameters     910
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.39308(2) 0.52040(2) 0.26021(2) 0.01298(6) Uani 1 1 d . . . . .
Dy2 Dy 0.62992(2) 0.75616(2) 0.25491(2) 0.01380(6) Uani 1 1 d . . . . .
C1 C 0.7164(5) 0.3687(4) 0.4413(2) 0.0449(13) Uani 1 1 d . . . . .
H1A H 0.6747 0.3420 0.4741 0.067 Uiso 1 1 calc R U . . .
H1B H 0.7832 0.4289 0.4530 0.067 Uiso 1 1 calc R U . . .
H1C H 0.7598 0.3224 0.4247 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5153(4) 0.3109(3) 0.37935(17) 0.0250(10) Uani 1 1 d . . . . .
C3 C 0.4946(5) 0.2189(3) 0.39708(19) 0.0353(11) Uani 1 1 d . . . . .
H3 H 0.5523 0.2050 0.4272 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3898(5) 0.1459(4) 0.3714(2) 0.0431(13) Uani 1 1 d . . . . .
H4 H 0.3762 0.0825 0.3840 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3067(5) 0.1651(3) 0.3281(2) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.2353 0.1149 0.3108 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3252(4) 0.2592(3) 0.30861(17) 0.0227(9) Uani 1 1 d . . . . .
C7 C 0.4310(4) 0.3345(3) 0.33422(16) 0.0183(9) Uani 1 1 d . . . . .
C8 C 0.2412(4) 0.2726(3) 0.25933(17) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.1732 0.2184 0.2438 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1962(4) 0.4229(3) 0.15325(16) 0.0188(9) Uani 1 1 d . . . . .
C10 C 0.1144(4) 0.4213(3) 0.09854(16) 0.0222(9) Uani 1 1 d . . . . .
C11 C 0.1782(4) 0.4822(3) 0.05477(17) 0.0312(10) Uani 1 1 d . . . . .
H11A H 0.1987 0.4408 0.0251 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2609 0.5267 0.0718 0.047 Uiso 1 1 calc R U . . .
H11C H 0.1170 0.5191 0.0386 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9753(5) 0.6504(4) 0.0907(2) 0.0387(12) Uani 1 1 d . . . . .
H12A H 0.9622 0.6860 0.0573 0.058 Uiso 1 1 calc R U . . .
H12B H 0.9293 0.5823 0.0829 0.058 Uiso 1 1 calc R U . . .
H12C H 1.0709 0.6562 0.1005 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9739(4) 0.7843(3) 0.15268(16) 0.0213(9) Uani 1 1 d . . . . .
C14 C 1.0762(4) 0.8445(3) 0.12984(18) 0.0278(10) Uani 1 1 d . . . . .
H14 H 1.1149 0.8210 0.0997 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1237(4) 0.9405(3) 0.15076(18) 0.0304(10) Uani 1 1 d . . . . .
H15 H 1.1943 0.9821 0.1347 0.036 Uiso 1 1 calc R U . . .
C16 C 1.0683(4) 0.9742(3) 0.19428(19) 0.0300(10) Uani 1 1 d . . . . .
H16 H 1.1019 1.0391 0.2086 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9618(4) 0.9140(3) 0.21836(17) 0.0215(9) Uani 1 1 d . . . . .
C18 C 0.9119(4) 0.8172(3) 0.19772(16) 0.0177(9) Uani 1 1 d . . . . .
C19 C 0.9109(4) 0.9542(3) 0.26528(17) 0.0234(9) Uani 1 1 d . . . . .
H19 H 0.9579 1.0163 0.2809 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6709(4) 0.9154(3) 0.35867(16) 0.0188(9) Uani 1 1 d . . . . .
C21 C 0.6473(4) 0.9573(3) 0.41326(17) 0.0236(9) Uani 1 1 d . . . . .
C22 C 0.5456(5) 0.8997(4) 0.4455(2) 0.0489(14) Uani 1 1 d . . . . .
H22A H 0.5859 0.8944 0.4836 0.073 Uiso 1 1 calc R U . . .
H22B H 0.5116 0.8351 0.4269 0.073 Uiso 1 1 calc R U . . .
H22C H 0.4719 0.9312 0.4473 0.073 Uiso 1 1 calc R U . . .
C23 C 0.9297(4) 0.7451(3) 0.34692(17) 0.0237(9) Uani 1 1 d . . . . .
H23A H 0.9607 0.8020 0.3731 0.036 Uiso 1 1 calc R U . . .
H23B H 0.9639 0.7595 0.3107 0.036 Uiso 1 1 calc R U . . .
H23C H 0.9624 0.6914 0.3622 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7215(4) 0.6837(3) 0.38474(16) 0.0186(9) Uani 1 1 d . . . . .
C25 C 0.7791(4) 0.6893(3) 0.43921(17) 0.0261(10) Uani 1 1 d . . . . .
H25 H 0.8719 0.7172 0.4483 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6992(4) 0.6533(3) 0.48107(17) 0.0278(10) Uani 1 1 d . . . . .
H26 H 0.7382 0.6558 0.5188 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5649(4) 0.6145(3) 0.46799(16) 0.0224(9) Uani 1 1 d . . . . .
H27 H 0.5111 0.5924 0.4970 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5056(4) 0.6071(3) 0.41212(16) 0.0171(8) Uani 1 1 d . . . . .
C29 C 0.5851(4) 0.6412(3) 0.36970(15) 0.0152(8) Uani 1 1 d . . . . .
C30 C 0.3619(4) 0.5724(3) 0.40150(16) 0.0173(8) Uani 1 1 d . . . . .
H30 H 0.3118 0.5623 0.4328 0.021 Uiso 1 1 calc R U . . .
C31 C 0.0971(4) 0.5218(3) 0.29673(16) 0.0168(9) Uani 1 1 d . . . . .
C32 C -0.0498(4) 0.5114(3) 0.28742(17) 0.0203(9) Uani 1 1 d . . . . .
C33 C -0.1083(4) 0.5241(4) 0.22993(19) 0.0413(13) Uani 1 1 d . . . . .
H33A H -0.2007 0.4855 0.2237 0.062 Uiso 1 1 calc R U . . .
H33B H -0.0560 0.5029 0.2023 0.062 Uiso 1 1 calc R U . . .
H33C H -0.1067 0.5923 0.2259 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5509(5) 0.3301(3) 0.20614(19) 0.0306(10) Uani 1 1 d . . . . .
H34A H 0.4819 0.2880 0.1795 0.046 Uiso 1 1 calc R U . . .
H34B H 0.5398 0.3092 0.2442 0.046 Uiso 1 1 calc R U . . .
H34C H 0.6393 0.3264 0.1966 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5710(4) 0.4716(3) 0.15458(15) 0.0164(8) Uani 1 1 d . . . . .
C36 C 0.5952(4) 0.4259(3) 0.10674(17) 0.0233(9) Uani 1 1 d . . . . .
H36 H 0.5942 0.3593 0.1058 0.028 Uiso 1 1 calc R U . . .
C37 C 0.6211(4) 0.4786(3) 0.05968(17) 0.0278(10) Uani 1 1 d . . . . .
H37 H 0.6390 0.4481 0.0265 0.033 Uiso 1 1 calc R U . . .
C38 C 0.6208(4) 0.5743(3) 0.06105(17) 0.0248(10) Uani 1 1 d . . . . .
H38 H 0.6358 0.6088 0.0283 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5987(4) 0.6225(3) 0.11021(16) 0.0185(9) Uani 1 1 d . . . . .
C40 C 0.5757(3) 0.5707(3) 0.15837(15) 0.0155(8) Uani 1 1 d . . . . .
C41 C 0.5890(4) 0.7206(3) 0.10702(17) 0.0215(9) Uani 1 1 d . . . . .
H41 H 0.5912 0.7472 0.0713 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5382(4) 0.9198(3) 0.17913(17) 0.0198(9) Uani 1 1 d . . . . .
C43 C 0.5045(4) 1.0126(3) 0.16731(18) 0.0252(10) Uani 1 1 d . . . . .
C44 C 0.4715(5) 1.0700(3) 0.2140(2) 0.0398(12) Uani 1 1 d . . . . .
H44A H 0.5541 1.1073 0.2354 0.060 Uiso 1 1 calc R U . . .
H44B H 0.4189 1.0267 0.2387 0.060 Uiso 1 1 calc R U . . .
H44C H 0.4195 1.1141 0.1988 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8840(10) 0.2221(5) 0.3177(3) 0.099(3) Uani 1 1 d . . . . .
H45A H 0.9168 0.1950 0.2854 0.149 Uiso 1 1 calc R U . . .
H45B H 0.8795 0.2885 0.3113 0.149 Uiso 1 1 calc R U . . .
H45C H 0.7947 0.1833 0.3226 0.149 Uiso 1 1 calc R U . . .
C46 C 0.9771(7) 0.2212(4) 0.3695(3) 0.072(2) Uani 1 1 d . . . . .
H46A H 1.0643 0.2669 0.3670 0.087 Uiso 1 1 calc R U . . .
H46B H 0.9392 0.2408 0.4031 0.087 Uiso 1 1 calc R U . . .
C47 C 1.0685(6) 0.1139(5) 0.4258(2) 0.0606(17) Uani 1 1 d . . . . .
H47A H 1.0242 0.1327 0.4576 0.073 Uiso 1 1 calc R U . . .
H47B H 1.1598 0.1562 0.4282 0.073 Uiso 1 1 calc R U . . .
C48 C 1.0757(6) 0.0132(5) 0.4289(3) 0.0669(18) Uani 1 1 d . . . . .
H48A H 0.9864 -0.0275 0.4320 0.100 Uiso 1 1 calc R U . . .
H48B H 1.1360 0.0071 0.4619 0.100 Uiso 1 1 calc R U . . .
H48C H 1.1093 -0.0075 0.3950 0.100 Uiso 1 1 calc R U . . .
C49 C 0.7966(11) -0.0124(9) 0.0563(5) 0.171(5) Uani 1 1 d . U . . .
H49A H 0.8339 -0.0689 0.0604 0.257 Uiso 1 1 calc R U . . .
H49B H 0.7048 -0.0327 0.0381 0.257 Uiso 1 1 calc R U . . .
H49C H 0.7969 0.0186 0.0934 0.257 Uiso 1 1 calc R U . . .
C50 C 0.8761(12) 0.0547(11) 0.0226(6) 0.182(6) Uani 1 1 d . U . . .
H50A H 0.8271 0.1027 0.0095 0.219 Uiso 1 1 calc R U . . .
H50B H 0.8971 0.0203 -0.0106 0.219 Uiso 1 1 calc R U . . .
C51 C 1.0925(12) 0.1715(10) 0.0295(6) 0.181(6) Uani 1 1 d . U . . .
H51A H 1.1026 0.1412 -0.0070 0.218 Uiso 1 1 calc R U . . .
H51B H 1.0547 0.2276 0.0219 0.218 Uiso 1 1 calc R U . . .
C52 C 1.2200(8) 0.2039(6) 0.0605(4) 0.111(3) Uani 1 1 d . U . . .
H52A H 1.2463 0.2745 0.0625 0.167 Uiso 1 1 calc R U . . .
H52B H 1.2855 0.1783 0.0419 0.167 Uiso 1 1 calc R U . . .
H52C H 1.2164 0.1814 0.0985 0.167 Uiso 1 1 calc R U . . .
C53 C 0.2634(5) 0.8671(4) 0.3156(2) 0.0451(13) Uani 1 1 d . . . . .
H53A H 0.2347 0.8943 0.3489 0.068 Uiso 1 1 calc R U . . .
H53B H 0.2110 0.8804 0.2819 0.068 Uiso 1 1 calc R U . . .
H53C H 0.3583 0.8962 0.3136 0.068 Uiso 1 1 calc R U . . .
C54 C 0.8415(7) 0.1794(7) 0.1663(3) 0.104(3) Uani 1 1 d . . . . .
H54A H 0.7975 0.1282 0.1889 0.156 Uiso 1 1 calc R U . . .
H54B H 0.7953 0.1705 0.1281 0.156 Uiso 1 1 calc R U . . .
H54C H 0.8385 0.2422 0.1831 0.156 Uiso 1 1 calc R U . . .
C55 C 0.2868(4) 0.7126(3) 0.19540(17) 0.0255(10) Uani 1 1 d . . . . .
H55A H 0.2961 0.7819 0.1923 0.038 Uiso 1 1 calc R U . . .
H55B H 0.1935 0.6811 0.1992 0.038 Uiso 1 1 calc R U . . .
H55C H 0.3139 0.6853 0.1617 0.038 Uiso 1 1 calc R U . . .
N1 N 0.2512(3) 0.3523(2) 0.23471(13) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.1676(3) 0.3477(2) 0.18469(13) 0.0226(8) Uani 1 1 d . . . . .
H2 H 0.1000 0.2979 0.1747 0.027 Uiso 1 1 calc R U . . .
N3 N -0.0040(3) 0.3672(3) 0.09432(14) 0.0284(8) Uani 1 1 d . . . . .
N4 N 0.8061(3) 0.9113(2) 0.28732(13) 0.0196(7) Uani 1 1 d . . . . .
N5 N 0.7788(3) 0.9585(2) 0.33497(13) 0.0220(8) Uani 1 1 d . . . . .
H5A H 0.8303 1.0142 0.3488 0.026 Uiso 1 1 calc R U . . .
N6 N 0.7221(3) 1.0413(3) 0.42798(14) 0.0274(8) Uani 1 1 d . . . . .
N7 N 0.2986(3) 0.5545(2) 0.35200(13) 0.0167(7) Uani 1 1 d . . . . .
N8 N 0.1599(3) 0.5346(2) 0.34878(13) 0.0203(7) Uani 1 1 d . . . . .
H8A H 0.1168 0.5306 0.3788 0.024 Uiso 1 1 calc R U . . .
N9 N -0.1144(3) 0.4897(2) 0.32963(14) 0.0231(8) Uani 1 1 d . . . . .
N10 N 0.5773(3) 0.7749(2) 0.14929(13) 0.0191(7) Uani 1 1 d . . . . .
N11 N 0.5542(3) 0.8637(2) 0.13644(14) 0.0225(8) Uani 1 1 d . . . . .
H11 H 0.5503 0.8818 0.1018 0.027 Uiso 1 1 calc R U . . .
N12 N 0.5111(4) 1.0347(3) 0.11591(17) 0.0372(10) Uani 1 1 d . . . . .
N13 N 0.3666(4) 0.7869(3) 0.00453(16) 0.0310(9) Uani 1 1 d . . . . .
N14 N 0.1436(4) 0.7103(3) 0.45696(14) 0.0266(8) Uani 1 1 d . . . . .
O1 O 0.6164(3) 0.3876(2) 0.40079(12) 0.0303(7) Uani 1 1 d . . . . .
O2 O 0.4565(3) 0.42121(18) 0.31774(10) 0.0186(6) Uani 1 1 d . . . . .
O3 O 0.2925(3) 0.49292(19) 0.16709(10) 0.0193(6) Uani 1 1 d . . . . .
O4 O -0.0707(3) 0.3709(3) 0.04164(12) 0.0392(8) Uani 1 1 d . . . . .
H4A H -0.1468 0.3329 0.0391 0.059 Uiso 1 1 calc R U . . .
O5 O 0.9223(3) 0.6894(2) 0.13638(12) 0.0297(7) Uani 1 1 d . . . . .
O6 O 0.8154(3) 0.75736(19) 0.21863(11) 0.0203(6) Uani 1 1 d . . . . .
O7 O 0.5932(3) 0.83951(19) 0.33762(11) 0.0198(6) Uani 1 1 d . . . . .
O8 O 0.6947(3) 1.0757(2) 0.47927(13) 0.0358(8) Uani 1 1 d D . . . .
H8B H 0.759(3) 1.1356(16) 0.488(2) 0.054 Uiso 1 1 d D U . . .
O9 O 0.7868(2) 0.71914(19) 0.33923(11) 0.0199(6) Uani 1 1 d . . . . .
O10 O 0.5391(2) 0.63864(17) 0.31597(10) 0.0147(6) Uani 1 1 d . . . . .
O11 O 0.1607(2) 0.51978(19) 0.25571(11) 0.0205(6) Uani 1 1 d . . . . .
O12 O -0.2497(3) 0.4813(2) 0.31509(13) 0.0331(7) Uani 1 1 d D . . . .
H12 H -0.290(4) 0.460(3) 0.3485(12) 0.050 Uiso 1 1 d D U . . .
O13 O 0.5386(3) 0.42739(18) 0.20343(11) 0.0190(6) Uani 1 1 d . . . . .
O14 O 0.5513(2) 0.60808(17) 0.20649(10) 0.0151(6) Uani 1 1 d . . . . .
O15 O 0.5500(3) 0.89529(19) 0.22836(11) 0.0217(6) Uani 1 1 d . . . . .
O16 O 0.4819(4) 1.1221(3) 0.10683(15) 0.0543(10) Uani 1 1 d D . . . .
H16A H 0.498(5) 1.128(4) 0.0682(7) 0.081 Uiso 1 1 d D U . . .
O17 O 0.9941(3) 0.1250(2) 0.37350(15) 0.0472(9) Uani 1 1 d . . . . .
O18 O 1.0009(6) 0.1033(4) 0.0583(3) 0.1122(19) Uani 1 1 d . U . . .
O19 O 0.0808(3) 0.6240(2) 0.44625(13) 0.0337(7) Uani 1 1 d . . . . .
O20 O 0.1087(3) 0.7593(2) 0.49404(13) 0.0381(8) Uani 1 1 d . . . . .
O21 O 0.2407(3) 0.7458(2) 0.43218(13) 0.0418(8) Uani 1 1 d . . . . .
O22 O 0.3159(3) 0.7591(3) 0.04708(14) 0.0535(10) Uani 1 1 d . . . . .
O23 O 0.4784(3) 0.8462(2) 0.00792(14) 0.0428(9) Uani 1 1 d . . . . .
O24 O 0.3099(3) 0.7562(3) -0.04335(13) 0.0449(9) Uani 1 1 d . . . . .
O26 O 0.9759(4) 0.1757(3) 0.1643(2) 0.0725(13) Uani 1 1 d . . . . .
H26A H 0.9837 0.1489 0.1335 0.109 Uiso 1 1 calc R U . . .
O27 O 0.2436(3) 0.7661(2) 0.31897(13) 0.0335(7) Uani 1 1 d . . . . .
H27A H 0.2495 0.7529 0.3528 0.050 Uiso 1 1 calc R U . . .
O28 O 0.3711(2) 0.69703(18) 0.24438(10) 0.0176(6) Uani 1 1 d . . . . .
H28 H 0.3380 0.7216 0.2784 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.183(2) . ?
Dy1 O10 2.273(2) . ?
Dy1 O14 2.341(2) . ?
Dy1 O3 2.350(2) . ?
Dy1 O11 2.401(3) . ?
Dy1 N1 2.522(3) . ?
Dy1 N7 2.573(3) . ?
Dy1 O28 2.630(3) . ?
Dy1 O13 2.672(2) . ?
Dy1 Dy2 3.6852(3) . ?
Dy2 O6 2.185(3) . ?
Dy2 O14 2.307(2) . ?
Dy2 O10 2.357(2) . ?
Dy2 O7 2.387(3) . ?
Dy2 O15 2.416(3) . ?
Dy2 N4 2.557(3) . ?
Dy2 N10 2.577(3) . ?
Dy2 O28 2.600(2) . ?
Dy2 O9 2.621(3) . ?
C1 O1 1.433(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.369(5) . ?
C2 C3 1.373(6) . ?
C2 C7 1.426(6) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(6) . ?
C6 C8 1.445(6) . ?
C7 O2 1.291(5) . ?
C8 N1 1.291(5) . ?
C8 H8 0.9500 . ?
C9 O3 1.244(5) . ?
C9 N2 1.329(5) . ?
C9 C10 1.488(6) . ?
C10 N3 1.279(5) . ?
C10 C11 1.492(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O5 1.427(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O5 1.363(5) . ?
C13 C14 1.371(6) . ?
C13 C18 1.431(6) . ?
C14 C15 1.402(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(6) . ?
C17 C19 1.446(6) . ?
C18 O6 1.307(5) . ?
C19 N4 1.287(5) . ?
C19 H19 0.9500 . ?
C20 O7 1.244(5) . ?
C20 N5 1.333(5) . ?
C20 C21 1.487(6) . ?
C21 N6 1.281(5) . ?
C21 C22 1.477(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O9 1.432(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.374(6) . ?
C24 O9 1.389(5) . ?
C24 C29 1.406(5) . ?
C25 C26 1.399(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(5) . ?
C28 C30 1.448(5) . ?
C29 O10 1.326(4) . ?
C30 N7 1.286(5) . ?
C30 H30 0.9500 . ?
C31 O11 1.240(5) . ?
C31 N8 1.336(5) . ?
C31 C32 1.490(5) . ?
C32 N9 1.276(5) . ?
C32 C33 1.487(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O13 1.432(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.374(5) . ?
C35 O13 1.384(5) . ?
C35 C40 1.407(5) . ?
C36 C37 1.393(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(5) . ?
C39 C41 1.436(6) . ?
C40 O14 1.327(4) . ?
C41 N10 1.288(5) . ?
C41 H41 0.9500 . ?
C42 O15 1.247(5) . ?
C42 N11 1.326(5) . ?
C42 C43 1.483(6) . ?
C43 N12 1.288(6) . ?
C43 C44 1.480(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.500(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O17 1.435(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O17 1.443(7) . ?
C47 C48 1.465(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.437(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O18 1.486(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.416(13) . ?
C51 O18 1.439(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O27 1.417(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 O26 1.414(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O28 1.452(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N1 N2 1.400(4) . ?
N2 H2 0.8800 . ?
N3 O4 1.389(4) . ?
N4 N5 1.394(4) . ?
N5 H5A 0.8800 . ?
N6 O8 1.389(4) . ?
N7 N8 1.393(4) . ?
N8 H8A 0.8800 . ?
N9 O12 1.388(4) . ?
N10 N11 1.388(4) . ?
N11 H11 0.8800 . ?
N12 O16 1.375(5) . ?
N13 O22 1.229(5) . ?
N13 O24 1.252(5) . ?
N13 O23 1.257(5) . ?
N14 O21 1.234(5) . ?
N14 O20 1.246(4) . ?
N14 O19 1.256(5) . ?
O4 H4A 0.8400 . ?
O8 H8B 0.956(10) . ?
O12 H12 0.962(10) . ?
O16 H16A 0.960(10) . ?
O26 H26A 0.8400 . ?
O27 H27A 0.8400 . ?
O28 H28 1.0000 . ?

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
O2 Dy1 O10 85.58(9) . . ?
O2 Dy1 O14 117.89(9) . . ?
O10 Dy1 O14 70.62(8) . . ?
O2 Dy1 O3 130.26(9) . . ?
O10 Dy1 O3 139.31(9) . . ?
O14 Dy1 O3 74.73(9) . . ?
O2 Dy1 O11 114.96(9) . . ?
O10 Dy1 O11 117.26(9) . . ?
O14 Dy1 O11 127.05(9) . . ?
O3 Dy1 O11 69.30(9) . . ?
O2 Dy1 N1 70.82(10) . . ?
O10 Dy1 N1 155.62(9) . . ?
O14 Dy1 N1 125.61(9) . . ?
O3 Dy1 N1 64.76(10) . . ?
O11 Dy1 N1 69.89(10) . . ?
O2 Dy1 N7 75.85(10) . . ?
O10 Dy1 N7 68.44(9) . . ?
O14 Dy1 N7 135.37(9) . . ?
O3 Dy1 N7 131.15(9) . . ?
O11 Dy1 N7 61.90(9) . . ?
N1 Dy1 N7 98.95(10) . . ?
O2 Dy1 O28 147.27(9) . . ?
O10 Dy1 O28 64.32(8) . . ?
O14 Dy1 O28 65.68(8) . . ?
O3 Dy1 O28 82.47(8) . . ?
O11 Dy1 O28 72.12(8) . . ?
N1 Dy1 O28 136.42(9) . . ?
N7 Dy1 O28 81.02(9) . . ?
O2 Dy1 O13 74.04(9) . . ?
O10 Dy1 O13 106.88(8) . . ?
O14 Dy1 O13 60.90(8) . . ?
O3 Dy1 O13 72.71(8) . . ?
O11 Dy1 O13 135.23(8) . . ?
N1 Dy1 O13 73.09(9) . . ?
N7 Dy1 O13 149.81(9) . . ?
O28 Dy1 O13 125.13(8) . . ?
O2 Dy1 Dy2 116.16(7) . . ?
O10 Dy1 Dy2 38.05(6) . . ?
O14 Dy1 Dy2 37.22(6) . . ?
O3 Dy1 Dy2 101.62(6) . . ?
O11 Dy1 Dy2 116.78(6) . . ?
N1 Dy1 Dy2 162.71(7) . . ?
N7 Dy1 Dy2 98.16(7) . . ?
O28 Dy1 Dy2 44.86(5) . . ?
O13 Dy1 Dy2 93.14(6) . . ?
O6 Dy2 O14 84.73(9) . . ?
O6 Dy2 O10 122.28(9) . . ?
O14 Dy2 O10 69.76(8) . . ?
O6 Dy2 O7 130.02(9) . . ?
O14 Dy2 O7 139.18(9) . . ?
O10 Dy2 O7 72.76(9) . . ?
O6 Dy2 O15 110.00(9) . . ?
O14 Dy2 O15 121.92(9) . . ?
O10 Dy2 O15 127.57(9) . . ?
O7 Dy2 O15 71.12(9) . . ?
O6 Dy2 N4 69.78(10) . . ?
O14 Dy2 N4 154.51(9) . . ?
O10 Dy2 N4 123.73(9) . . ?
O7 Dy2 N4 64.16(9) . . ?
O15 Dy2 N4 69.58(10) . . ?
O6 Dy2 N10 74.78(10) . . ?
O14 Dy2 N10 68.79(9) . . ?
O10 Dy2 N10 132.86(9) . . ?
O7 Dy2 N10 133.30(9) . . ?
O15 Dy2 N10 62.61(9) . . ?
N4 Dy2 N10 103.25(10) . . ?
O6 Dy2 O28 147.12(9) . . ?
O14 Dy2 O28 66.64(8) . . ?
O10 Dy2 O28 63.79(8) . . ?
O7 Dy2 O28 82.78(8) . . ?
O15 Dy2 O28 75.04(8) . . ?
N4 Dy2 O28 137.48(9) . . ?
N10 Dy2 O28 79.79(9) . . ?
O6 Dy2 O9 76.47(9) . . ?
O14 Dy2 O9 102.98(8) . . ?
O10 Dy2 O9 61.37(8) . . ?
O7 Dy2 O9 71.73(9) . . ?
O15 Dy2 O9 134.84(9) . . ?
N4 Dy2 O9 71.66(9) . . ?
N10 Dy2 O9 150.67(9) . . ?
O28 Dy2 O9 124.07(8) . . ?
O6 Dy2 Dy1 117.18(7) . . ?
O14 Dy2 Dy1 37.86(6) . . ?
O10 Dy2 Dy1 36.48(6) . . ?
O7 Dy2 Dy1 101.33(6) . . ?
O15 Dy2 Dy1 120.31(6) . . ?
N4 Dy2 Dy1 160.20(7) . . ?
N10 Dy2 Dy1 96.53(7) . . ?
O28 Dy2 Dy1 45.53(6) . . ?
O9 Dy2 Dy1 91.43(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.5(4) . . ?
O1 C2 C7 113.2(4) . . ?
C3 C2 C7 121.3(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 C8 122.0(4) . . ?
C5 C6 C8 117.9(4) . . ?
O2 C7 C6 123.5(3) . . ?
O2 C7 C2 119.3(4) . . ?
C6 C7 C2 117.2(4) . . ?
N1 C8 C6 125.1(4) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
O3 C9 N2 122.0(3) . . ?
O3 C9 C10 118.9(4) . . ?
N2 C9 C10 119.0(3) . . ?
N3 C10 C9 115.7(4) . . ?
N3 C10 C11 127.0(4) . . ?
C9 C10 C11 117.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C14 125.1(4) . . ?
O5 C13 C18 113.4(3) . . ?
C14 C13 C18 121.5(4) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 C19 122.2(4) . . ?
C16 C17 C19 117.8(4) . . ?
O6 C18 C17 123.1(3) . . ?
O6 C18 C13 119.6(3) . . ?
C17 C18 C13 117.2(4) . . ?
N4 C19 C17 124.3(4) . . ?
N4 C19 H19 117.8 . . ?
C17 C19 H19 117.8 . . ?
O7 C20 N5 121.9(3) . . ?
O7 C20 C21 119.5(4) . . ?
N5 C20 C21 118.5(3) . . ?
N6 C21 C22 126.6(4) . . ?
N6 C21 C20 114.7(4) . . ?
C22 C21 C20 118.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O9 125.5(3) . . ?
C25 C24 C29 121.9(4) . . ?
O9 C24 C29 112.5(3) . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 C30 122.3(3) . . ?
C27 C28 C30 118.2(3) . . ?
O10 C29 C28 124.1(3) . . ?
O10 C29 C24 117.4(3) . . ?
C28 C29 C24 118.5(3) . . ?
N7 C30 C28 123.5(3) . . ?
N7 C30 H30 118.3 . . ?
C28 C30 H30 118.3 . . ?
O11 C31 N8 120.4(3) . . ?
O11 C31 C32 119.4(3) . . ?
N8 C31 C32 120.2(3) . . ?
N9 C32 C33 126.0(4) . . ?
N9 C32 C31 116.4(4) . . ?
C33 C32 C31 117.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 O13 125.2(3) . . ?
C36 C35 C40 122.3(4) . . ?
O13 C35 C40 112.5(3) . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 C41 122.9(3) . . ?
C38 C39 C41 117.9(4) . . ?
O14 C40 C39 124.2(3) . . ?
O14 C40 C35 117.7(3) . . ?
C39 C40 C35 118.0(3) . . ?
N10 C41 C39 124.4(4) . . ?
N10 C41 H41 117.8 . . ?
C39 C41 H41 117.8 . . ?
O15 C42 N11 121.2(4) . . ?
O15 C42 C43 120.1(4) . . ?
N11 C42 C43 118.6(4) . . ?
N12 C43 C44 127.4(4) . . ?
N12 C43 C42 113.8(4) . . ?
C44 C43 C42 118.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O17 C46 C45 107.7(5) . . ?
O17 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
O17 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O17 C47 C48 109.4(5) . . ?
O17 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O17 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 O18 107.3(11) . . ?
C49 C50 H50A 110.3 . . ?
O18 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
O18 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 O18 112.8(10) . . ?
C52 C51 H51A 109.0 . . ?
O18 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
O18 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O27 C53 H53A 109.5 . . ?
O27 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O27 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O26 C54 H54A 109.5 . . ?
O26 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O26 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O28 C55 H55A 109.5 . . ?
O28 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O28 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C8 N1 N2 116.0(3) . . ?
C8 N1 Dy1 132.1(3) . . ?
N2 N1 Dy1 111.9(2) . . ?
C9 N2 N1 116.2(3) . . ?
C9 N2 H2 121.9 . . ?
N1 N2 H2 121.9 . . ?
C10 N3 O4 110.8(3) . . ?
C19 N4 N5 115.8(3) . . ?
C19 N4 Dy2 130.4(3) . . ?
N5 N4 Dy2 113.7(2) . . ?
C20 N5 N4 116.9(3) . . ?
C20 N5 H5A 121.5 . . ?
N4 N5 H5A 121.5 . . ?
C21 N6 O8 111.5(3) . . ?
C30 N7 N8 116.3(3) . . ?
C30 N7 Dy1 127.4(2) . . ?
N8 N7 Dy1 115.2(2) . . ?
C31 N8 N7 114.9(3) . . ?
C31 N8 H8A 122.5 . . ?
N7 N8 H8A 122.5 . . ?
C32 N9 O12 110.4(3) . . ?
C41 N10 N11 115.4(3) . . ?
C41 N10 Dy2 129.2(3) . . ?
N11 N10 Dy2 114.4(2) . . ?
C42 N11 N10 116.5(3) . . ?
C42 N11 H11 121.8 . . ?
N10 N11 H11 121.8 . . ?
C43 N12 O16 112.2(4) . . ?
O22 N13 O24 121.3(4) . . ?
O22 N13 O23 120.7(4) . . ?
O24 N13 O23 118.0(4) . . ?
O21 N14 O20 120.2(4) . . ?
O21 N14 O19 120.7(4) . . ?
O20 N14 O19 119.2(4) . . ?
C2 O1 C1 117.4(4) . . ?
C7 O2 Dy1 145.8(2) . . ?
C9 O3 Dy1 120.9(2) . . ?
N3 O4 H4A 109.5 . . ?
C13 O5 C12 117.6(3) . . ?
C18 O6 Dy2 140.0(2) . . ?
C20 O7 Dy2 123.1(2) . . ?
N6 O8 H8B 105(3) . . ?
C24 O9 C23 117.2(3) . . ?
C24 O9 Dy2 114.4(2) . . ?
C23 O9 Dy2 127.6(2) . . ?
C29 O10 Dy1 130.8(2) . . ?
C29 O10 Dy2 123.0(2) . . ?
Dy1 O10 Dy2 105.47(9) . . ?
C31 O11 Dy1 125.4(2) . . ?
N9 O12 H12 104(3) . . ?
C35 O13 C34 116.0(3) . . ?
C35 O13 Dy1 111.1(2) . . ?
C34 O13 Dy1 129.7(2) . . ?
C40 O14 Dy2 133.8(2) . . ?
C40 O14 Dy1 121.2(2) . . ?
Dy2 O14 Dy1 104.93(9) . . ?
C42 O15 Dy2 123.6(2) . . ?
N12 O16 H16A 100(4) . . ?
C46 O17 C47 111.9(4) . . ?
C51 O18 C50 113.5(9) . . ?
C54 O26 H26A 109.5 . . ?
C53 O27 H27A 109.5 . . ?
C55 O28 Dy2 123.1(2) . . ?
C55 O28 Dy1 118.1(2) . . ?
Dy2 O28 Dy1 89.61(7) . . ?
C55 O28 H28 108.1 . . ?
Dy2 O28 H28 108.1 . . ?
Dy1 O28 H28 108.1 . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.080

