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

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

data_pt6012
_database_code_depnum_ccdc_archive 'CCDC 2085827'
loop_
_audit_author_name
_audit_author_address
'Stuart Langley'
;Manchester metropolitan University
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cl2 Dy2 N2 O18 Ru2'
_chemical_formula_weight         1563.11

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'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           184
_space_group_name_H-M_alt        'P 6 c c'
_space_group_name_Hall           'P 6 -2c'

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

_cell_length_a                   20.986(3)
_cell_length_b                   20.986(3)
_cell_length_c                   27.302(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10413(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.965
_cell_measurement_theta_max      31.54

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             4632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.688
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            189257
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         31.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9808
_reflns_number_gt                8590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.969

_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.

The crystal was run on the Australian synchrotron in which we were restricted to only one 360 degree phi scan.
All non H-atoms are refined anisotropically and all H-atoms are placed in calculated positions, except for
the H-atoms for of OH group on the terminal MeOH ligands, which were found. Bond restraints (DFIX) were placed on these atoms. 

;

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XDS (Kabsch, 1993)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_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)+(0.1214P)²+10.5982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 3881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.493(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9808
_refine_ls_number_parameters     362
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.013

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 0.000000 0.500000 0.42739(3) 0.0378(2) Uani 1 2 d S T P . .
Dy02 Dy 0.000000 0.500000 0.57701(3) 0.0384(2) Uani 1 2 d S T P . .
Ru1 Ru 0.04203(2) 0.63811(2) 0.50212(6) 0.04017(15) Uani 1 1 d . . . . .
O4 O -0.0524(5) 0.5704(5) 0.6008(4) 0.052(2) Uani 1 1 d . . . . .
O1 O -0.04434(18) 0.5268(2) 0.5003(4) 0.0348(7) Uani 1 1 d . . . . .
O5 O -0.0071(4) 0.6698(5) 0.5519(3) 0.0501(18) Uani 1 1 d . . . . .
O3 O 0.0919(4) 0.6143(4) 0.4493(3) 0.0374(15) Uani 1 1 d . . . . .
O2 O 0.0891(4) 0.6151(4) 0.5547(3) 0.0481(19) Uani 1 1 d . . . . .
O6 O 0.0711(6) 0.5573(6) 0.6512(3) 0.062(2) Uani 1 1 d D . . . .
C15 C -0.0483(8) 0.6243(9) 0.4128(5) 0.064(3) Uani 1 1 d . . . . .
O8 O -0.0516(5) 0.5692(6) 0.4017(4) 0.056(2) Uani 1 1 d . . . . .
O7 O -0.0131(6) 0.6666(5) 0.4487(5) 0.068(3) Uani 1 1 d . . . . .
N00D N 0.1384(4) 0.7404(3) 0.5012(6) 0.0598(16) Uani 1 1 d . . . . .
O9 O 0.0755(7) 0.5527(6) 0.3537(4) 0.083(4) Uani 1 1 d D . . . .
C14 C -0.0749(9) 0.7306(9) 0.6079(5) 0.067(4) Uani 1 1 d . . . . .
H14 H -0.043574 0.759310 0.581950 0.081 Uiso 1 1 calc R U . . .
C1 C -0.1196(3) 0.5092(4) 0.5028(6) 0.0528(17) Uani 1 1 d . . . . .
H1A H -0.123706 0.551101 0.490861 0.079 Uiso 1 1 calc R U . . .
H1B H -0.136702 0.498591 0.536796 0.079 Uiso 1 1 calc R U . . .
H1C H -0.149933 0.466033 0.482385 0.079 Uiso 1 1 calc R U . . .
C8 C -0.0834(7) 0.6610(9) 0.6170(5) 0.057(3) Uani 1 1 d . . . . .
C10 C -0.1672(7) 0.6488(10) 0.6817(5) 0.069(4) Uani 1 1 d . . . . .
H10 H -0.200875 0.619623 0.706568 0.083 Uiso 1 1 calc R U . . .
C9 C -0.1291(8) 0.6191(11) 0.6559(5) 0.072(4) Uani 1 1 d . . . . .
H9 H -0.134210 0.572982 0.664678 0.086 Uiso 1 1 calc R U . . .
C11 C -0.1578(9) 0.7207(10) 0.6722(6) 0.087(5) Uani 1 1 d D U . . .
C2 C 0.1569(9) 0.6762(9) 0.5721(7) 0.102(7) Uani 1 1 d . . . . .
H2A H 0.152201 0.684127 0.607385 0.122 Uiso 1 1 calc R U . . .
H2B H 0.197120 0.664850 0.568358 0.122 Uiso 1 1 calc R U . . .
C16 C -0.0909(8) 0.6551(8) 0.3834(5) 0.070(4) Uani 1 1 d D . . . .
C6 C 0.1281(7) 0.8029(4) 0.5001(9) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.094489 0.798716 0.526370 0.127 Uiso 1 1 calc R U . . .
H6B H 0.107207 0.804798 0.468369 0.127 Uiso 1 1 calc R U . . .
H6C H 0.175643 0.847909 0.504613 0.127 Uiso 1 1 calc R U . . .
C13 C -0.1095(9) 0.7582(10) 0.6346(4) 0.091(6) Uani 1 1 d D . . . .
H13 H -0.100048 0.806400 0.627122 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1796(9) 0.7444(8) 0.4548(8) 0.110(9) Uani 1 1 d . . . . .
H4A H 0.181425 0.782996 0.433107 0.132 Uiso 1 1 calc R U . . .
H4B H 0.230753 0.757746 0.463045 0.132 Uiso 1 1 calc R U . . .
C7 C -0.0459(5) 0.6321(5) 0.5884(4) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.071(2) 0.5950(18) 0.6847(13) 0.144(11) Uani 1 1 d . U . . .
H24A H 0.033650 0.609730 0.678210 0.217 Uiso 1 1 d . U . . .
H24B H 0.119690 0.640630 0.686500 0.217 Uiso 1 1 d . U . . .
H24C H 0.060440 0.568700 0.715190 0.217 Uiso 1 1 d . U . . .
C18 C -0.1247(9) 0.7484(10) 0.3631(7) 0.106(7) Uani 1 1 d D . . . .
H18 H -0.121170 0.794997 0.366920 0.127 Uiso 1 1 calc R U . . .
C5 C 0.1467(12) 0.6801(10) 0.4317(7) 0.128(10) Uani 1 1 d . . . . .
H5A H 0.186841 0.670914 0.421810 0.153 Uiso 1 1 calc R U . . .
H5B H 0.127194 0.688847 0.400999 0.153 Uiso 1 1 calc R U . . .
C17 C -0.0822(11) 0.7242(12) 0.3942(8) 0.089(6) Uani 1 1 d . . . . .
H17 H -0.050956 0.753958 0.419919 0.107 Uiso 1 1 calc R U . . .
C3 C 0.1736(12) 0.7380(9) 0.5468(8) 0.115(9) Uani 1 1 d . . . . .
H3A H 0.226925 0.762229 0.539752 0.139 Uiso 1 1 calc R U . . .
H3B H 0.167122 0.770571 0.570065 0.139 Uiso 1 1 calc R U . . .
C12 C -0.1938(12) 0.7473(15) 0.7035(6) 0.109(7) Uani 1 1 d . U . . .
H12A H -0.169940 0.794330 0.710490 0.164 Uiso 1 1 d . U . . .
H12B H -0.213770 0.714650 0.735240 0.164 Uiso 1 1 d . U . . .
H12C H -0.245540 0.732170 0.686980 0.164 Uiso 1 1 d . U . . .
C23 C 0.0641(9) 0.6052(8) 0.3184(6) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.012253 0.581821 0.308875 0.118 Uiso 1 1 calc R U . . .
H23B H 0.094611 0.614789 0.289122 0.118 Uiso 1 1 calc R U . . .
H23C H 0.078468 0.651701 0.335217 0.118 Uiso 1 1 calc R U . . .
C22 C -0.1396(8) 0.6086(10) 0.3478(5) 0.076(5) Uani 1 1 d D . . . .
H22 H -0.140551 0.563314 0.342726 0.091 Uiso 1 1 calc R U . . .
C19 C -0.1700(9) 0.6975(9) 0.3278(5) 0.070(3) Uani 1 1 d D U . . .
C20 C -0.2159(15) 0.7244(16) 0.2958(8) 0.120(8) Uani 1 1 d . U . . .
H20A H -0.201640 0.726920 0.264380 0.180 Uiso 1 1 d . U . . .
H20B H -0.183050 0.788350 0.305330 0.180 Uiso 1 1 d . U . . .
H20C H -0.258670 0.711620 0.307870 0.180 Uiso 1 1 d . U . . .
C21 C -0.1853(16) 0.6207(16) 0.3200(7) 0.112(8) Uani 1 1 d . . . . .
H21 H -0.221721 0.585764 0.298664 0.135 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1958(13) 0.5732(16) 0.6818(13) 0.21(2) Uani 0.25 1 d D . P A 1
Cl11 Cl 0.2202(12) 0.5696(11) 0.3401(12) 0.271(15) Uani 0.5 1 d . . P . .
Cl1 Cl 0.2621(16) 0.5442(15) 0.7495(14) 0.148(9) Uani 0.25 1 d . . P B 2
H70 H 0.095(4) 0.544(5) 0.328(2) 0.221 Uiso 1 1 d D U . . .
H75 H 0.1094(15) 0.553(3) 0.6422(11) 0.177 Uiso 1 1 d D 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 O3 2.282(7) 4_565 ?
Dy1 O3 2.282(8) . ?
Dy1 O8 2.312(10) 4_565 ?
Dy1 O8 2.312(10) . ?
Dy1 O1 2.381(9) 4_565 ?
Dy1 O1 2.381(9) . ?
Dy1 O9 2.455(10) 4_565 ?
Dy1 O9 2.455(10) . ?
Dy1 Ru1 3.2840(12) . ?
Dy1 Ru1 3.2841(12) 4_565 ?
Dy02 O2 2.278(7) 4_565 ?
Dy02 O2 2.278(7) . ?
Dy02 O4 2.332(7) 4_565 ?
Dy02 O4 2.332(7) . ?
Dy02 O6 2.446(9) . ?
Dy02 O6 2.446(9) 4_565 ?
Dy02 O1 2.467(9) . ?
Dy02 O1 2.467(9) 4_565 ?
Dy02 Ru1 3.2868(12) 4_565 ?
Dy02 Ru1 3.2868(12) . ?
Ru1 O2 1.934(9) . ?
Ru1 O3 1.987(6) . ?
Ru1 O5 2.011(8) . ?
Ru1 N00D 2.087(5) . ?
Ru1 O7 2.125(11) . ?
Ru1 O1 2.124(4) . ?
O4 C7 1.277(15) . ?
O1 C1 1.433(7) . ?
O5 C7 1.278(13) . ?
O3 C5 1.368(16) . ?
O2 C2 1.439(15) . ?
O6 C24 1.21(3) . ?
O6 H75 0.8900(15) . ?
C15 O8 1.16(2) . ?
C15 O7 1.280(19) . ?
C15 C16 1.564(19) . ?
N00D C6 1.433(11) . ?
N00D C3 1.46(2) . ?
N00D C4 1.51(2) . ?
O9 C23 1.57(2) . ?
O9 H70 0.8900(15) . ?
C14 C13 1.348(13) . ?
C14 C8 1.40(2) . ?
C14 H14 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 C9 1.407(19) . ?
C8 C7 1.442(15) . ?
C10 C9 1.421(18) . ?
C10 C11 1.44(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C11 C13 1.379(13) . ?
C11 C12 1.43(2) . ?
C2 C3 1.35(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C16 C17 1.40(3) . ?
C16 C22 1.393(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13 0.9500 . ?
C4 C5 1.33(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 H24A 0.9832 . ?
C24 H24B 0.9972 . ?
C24 H24C 0.9626 . ?
C18 C19 1.398(13) . ?
C18 C17 1.49(3) . ?
C18 H18 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12A 0.8766 . ?
C12 H12B 1.0526 . ?
C12 H12C 1.0665 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 C21 1.34(2) . ?
C22 H22 0.9500 . ?
C19 C21 1.49(3) . ?
C19 C20 1.600(19) . ?
C20 H20A 0.9009 . ?
C20 H20B 1.1905 . ?
C20 H20C 0.8629 . ?
C21 H21 0.9500 . ?

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
O3 Dy1 O3 149.6(3) 4_565 . ?
O3 Dy1 O8 80.5(3) 4_565 4_565 ?
O3 Dy1 O8 108.9(3) . 4_565 ?
O3 Dy1 O8 108.9(3) 4_565 . ?
O3 Dy1 O8 80.5(3) . . ?
O8 Dy1 O8 144.6(5) 4_565 . ?
O3 Dy1 O1 75.95(17) 4_565 4_565 ?
O3 Dy1 O1 78.7(2) . 4_565 ?
O8 Dy1 O1 75.2(3) 4_565 4_565 ?
O8 Dy1 O1 139.7(3) . 4_565 ?
O3 Dy1 O1 78.7(2) 4_565 . ?
O3 Dy1 O1 75.95(17) . . ?
O8 Dy1 O1 139.7(3) 4_565 . ?
O8 Dy1 O1 75.2(3) . . ?
O1 Dy1 O1 66.5(3) 4_565 . ?
O3 Dy1 O9 74.0(3) 4_565 4_565 ?
O3 Dy1 O9 134.8(3) . 4_565 ?
O8 Dy1 O9 82.4(4) 4_565 4_565 ?
O8 Dy1 O9 68.6(4) . 4_565 ?
O1 Dy1 O9 145.0(3) 4_565 4_565 ?
O1 Dy1 O9 123.4(4) . 4_565 ?
O3 Dy1 O9 134.8(3) 4_565 . ?
O3 Dy1 O9 74.0(3) . . ?
O8 Dy1 O9 68.6(4) 4_565 . ?
O8 Dy1 O9 82.4(4) . . ?
O1 Dy1 O9 123.4(4) 4_565 . ?
O1 Dy1 O9 145.0(3) . . ?
O9 Dy1 O9 70.0(6) 4_565 . ?
O3 Dy1 Ru1 118.54(19) 4_565 . ?
O3 Dy1 Ru1 36.52(14) . . ?
O8 Dy1 Ru1 137.7(2) 4_565 . ?
O8 Dy1 Ru1 68.8(3) . . ?
O1 Dy1 Ru1 74.02(13) 4_565 . ?
O1 Dy1 Ru1 40.21(9) . . ?
O9 Dy1 Ru1 137.3(3) 4_565 . ?
O9 Dy1 Ru1 106.5(3) . . ?
O3 Dy1 Ru1 36.52(14) 4_565 4_565 ?
O3 Dy1 Ru1 118.54(19) . 4_565 ?
O8 Dy1 Ru1 68.8(3) 4_565 4_565 ?
O8 Dy1 Ru1 137.7(2) . 4_565 ?
O1 Dy1 Ru1 40.21(9) 4_565 4_565 ?
O1 Dy1 Ru1 74.02(13) . 4_565 ?
O9 Dy1 Ru1 106.5(3) 4_565 4_565 ?
O9 Dy1 Ru1 137.3(3) . 4_565 ?
Ru1 Dy1 Ru1 103.18(5) . 4_565 ?
O2 Dy02 O2 148.9(4) 4_565 . ?
O2 Dy02 O4 78.4(3) 4_565 4_565 ?
O2 Dy02 O4 110.5(3) . 4_565 ?
O2 Dy02 O4 110.5(3) 4_565 . ?
O2 Dy02 O4 78.4(3) . . ?
O4 Dy02 O4 147.6(5) 4_565 . ?
O2 Dy02 O6 135.9(3) 4_565 . ?
O2 Dy02 O6 74.0(3) . . ?
O4 Dy02 O6 73.5(4) 4_565 . ?
O4 Dy02 O6 79.8(4) . . ?
O2 Dy02 O6 74.0(3) 4_565 4_565 ?
O2 Dy02 O6 135.9(3) . 4_565 ?
O4 Dy02 O6 79.8(4) 4_565 4_565 ?
O4 Dy02 O6 73.5(4) . 4_565 ?
O6 Dy02 O6 68.2(5) . 4_565 ?
O2 Dy02 O1 79.1(2) 4_565 . ?
O2 Dy02 O1 74.6(2) . . ?
O4 Dy02 O1 137.0(3) 4_565 . ?
O4 Dy02 O1 75.0(3) . . ?
O6 Dy02 O1 142.9(3) . . ?
O6 Dy02 O1 127.4(3) 4_565 . ?
O2 Dy02 O1 74.6(2) 4_565 4_565 ?
O2 Dy02 O1 79.1(2) . 4_565 ?
O4 Dy02 O1 75.0(3) 4_565 4_565 ?
O4 Dy02 O1 137.0(3) . 4_565 ?
O6 Dy02 O1 127.4(3) . 4_565 ?
O6 Dy02 O1 142.9(3) 4_565 4_565 ?
O1 Dy02 O1 63.9(3) . 4_565 ?
O2 Dy02 Ru1 35.1(2) 4_565 4_565 ?
O2 Dy02 Ru1 119.01(19) . 4_565 ?
O4 Dy02 Ru1 67.6(3) 4_565 4_565 ?
O4 Dy02 Ru1 136.8(2) . 4_565 ?
O6 Dy02 Ru1 141.0(3) . 4_565 ?
O6 Dy02 Ru1 104.7(3) 4_565 4_565 ?
O1 Dy02 Ru1 73.00(13) . 4_565 ?
O1 Dy02 Ru1 40.25(9) 4_565 4_565 ?
O2 Dy02 Ru1 119.01(19) 4_565 . ?
O2 Dy02 Ru1 35.1(2) . . ?
O4 Dy02 Ru1 136.8(2) 4_565 . ?
O4 Dy02 Ru1 67.6(3) . . ?
O6 Dy02 Ru1 104.7(3) . . ?
O6 Dy02 Ru1 141.0(3) 4_565 . ?
O1 Dy02 Ru1 40.25(9) . . ?
O1 Dy02 Ru1 73.00(13) 4_565 . ?
Ru1 Dy02 Ru1 103.07(5) 4_565 . ?
O2 Ru1 O3 94.41(18) . . ?
O2 Ru1 O5 89.5(4) . . ?
O3 Ru1 O5 174.9(4) . . ?
O2 Ru1 N00D 84.9(4) . . ?
O3 Ru1 N00D 83.6(4) . . ?
O5 Ru1 N00D 93.5(4) . . ?
O2 Ru1 O7 175.4(4) . . ?
O3 Ru1 O7 90.1(4) . . ?
O5 Ru1 O7 86.0(2) . . ?
N00D Ru1 O7 95.0(4) . . ?
O2 Ru1 O1 90.2(3) . . ?
O3 Ru1 O1 88.5(3) . . ?
O5 Ru1 O1 94.7(3) . . ?
N00D Ru1 O1 170.4(2) . . ?
O7 Ru1 O1 90.5(3) . . ?
O2 Ru1 Dy1 100.7(2) . . ?
O3 Ru1 Dy1 43.1(2) . . ?
O5 Ru1 Dy1 139.2(2) . . ?
N00D Ru1 Dy1 126.5(4) . . ?
O7 Ru1 Dy1 83.0(3) . . ?
O1 Ru1 Dy1 46.4(2) . . ?
O2 Ru1 Dy02 42.6(2) . . ?
O3 Ru1 Dy02 99.9(2) . . ?
O5 Ru1 Dy02 85.1(3) . . ?
N00D Ru1 Dy02 127.5(4) . . ?
O7 Ru1 Dy02 137.0(3) . . ?
O1 Ru1 Dy02 48.6(2) . . ?
Dy1 Ru1 Dy02 76.876(18) . . ?
C7 O4 Dy02 136.2(7) . . ?
C1 O1 Ru1 120.4(4) . . ?
C1 O1 Dy1 119.3(8) . . ?
Ru1 O1 Dy1 93.4(3) . . ?
C1 O1 Dy02 113.2(8) . . ?
Ru1 O1 Dy02 91.1(3) . . ?
Dy1 O1 Dy02 114.79(14) . . ?
C7 O5 Ru1 126.4(8) . . ?
C5 O3 Ru1 106.5(9) . . ?
C5 O3 Dy1 144.2(10) . . ?
Ru1 O3 Dy1 100.4(3) . . ?
C2 O2 Ru1 115.2(8) . . ?
C2 O2 Dy02 141.0(8) . . ?
Ru1 O2 Dy02 102.3(3) . . ?
C24 O6 Dy02 137.9(19) . . ?
C24 O6 H75 126(3) . . ?
Dy02 O6 H75 94.6(15) . . ?
O8 C15 O7 128.0(14) . . ?
O8 C15 C16 121.0(14) . . ?
O7 C15 C16 111.0(14) . . ?
C15 O8 Dy1 137.0(10) . . ?
C15 O7 Ru1 122.5(9) . . ?
C6 N00D C3 111.1(15) . . ?
C6 N00D C4 105.9(16) . . ?
C3 N00D C4 115.6(12) . . ?
C6 N00D Ru1 115.4(6) . . ?
C3 N00D Ru1 101.6(9) . . ?
C4 N00D Ru1 107.4(8) . . ?
C23 O9 Dy1 121.9(10) . . ?
C23 O9 H70 84(6) . . ?
Dy1 O9 H70 146(6) . . ?
C13 C14 C8 122.5(17) . . ?
C13 C14 H14 118.7 . . ?
C8 C14 H14 118.8 . . ?
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 . . ?
C14 C8 C9 118.4(13) . . ?
C14 C8 C7 122.1(12) . . ?
C9 C8 C7 119.5(14) . . ?
C9 C10 C11 123.7(16) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 H10 118.2 . . ?
C10 C9 C8 117.2(18) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C13 C11 C12 127.1(16) . . ?
C13 C11 C10 114.1(14) . . ?
C12 C11 C10 118.6(17) . . ?
C3 C2 O2 110.5(13) . . ?
C3 C2 H2A 109.6 . . ?
O2 C2 H2A 109.6 . . ?
C3 C2 H2B 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C17 C16 C22 123.1(15) . . ?
C17 C16 C15 120.9(16) . . ?
C22 C16 C15 116.0(12) . . ?
N00D C6 H6A 109.4 . . ?
N00D C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N00D C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C11 123.8(17) . . ?
C14 C13 H13 118.1 . . ?
C11 C13 H13 118.1 . . ?
C5 C4 N00D 110.5(11) . . ?
C5 C4 H4A 109.6 . . ?
N00D C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N00D C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O4 C7 O5 123.2(9) . . ?
O4 C7 C8 118.5(11) . . ?
O5 C7 C8 118.2(11) . . ?
O6 C24 H24A 109.6 . . ?
O6 C24 H24B 108.8 . . ?
H24A C24 H24B 107.8 . . ?
O6 C24 H24C 110.4 . . ?
H24A C24 H24C 110.7 . . ?
H24B C24 H24C 109.5 . . ?
C19 C18 C17 115.3(16) . . ?
C19 C18 H18 122.4 . . ?
C17 C18 H18 122.4 . . ?
C4 C5 O3 127.2(14) . . ?
C4 C5 H5A 105.5 . . ?
O3 C5 H5A 105.5 . . ?
C4 C5 H5B 105.5 . . ?
O3 C5 H5B 105.4 . . ?
H5A C5 H5B 106.1 . . ?
C16 C17 C18 116(2) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 122.0 . . ?
C2 C3 N00D 125.1(13) . . ?
C2 C3 H3A 106.1 . . ?
N00D C3 H3A 106.0 . . ?
C2 C3 H3B 106.0 . . ?
N00D C3 H3B 106.1 . . ?
H3A C3 H3B 106.3 . . ?
C11 C12 H12A 117.0 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 111.8 . . ?
C11 C12 H12C 106.8 . . ?
H12A C12 H12C 110.5 . . ?
H12B C12 H12C 98.1 . . ?
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 . . ?
C21 C22 C16 127.0(18) . . ?
C21 C22 H22 116.5 . . ?
C16 C22 H22 116.5 . . ?
C18 C19 C21 128.2(13) . . ?
C18 C19 C20 114.0(16) . . ?
C21 C19 C20 117.5(18) . . ?
C19 C20 H20A 107.3 . . ?
C19 C20 H20B 99.5 . . ?
H20A C20 H20B 98.9 . . ?
C19 C20 H20C 113.4 . . ?
H20A C20 H20C 130.3 . . ?
H20B C20 H20C 101.2 . . ?
C22 C21 C19 110(2) . . ?
C22 C21 H21 125.2 . . ?
C19 C21 H21 125.2 . . ?

_refine_diff_density_max         1.677
_refine_diff_density_min         -2.967
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_pt6012_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2085828'
loop_
_audit_author_name
_audit_author_address
'Stuart Langley'
;Manchester metropolitan University
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cl4 Dy2 F8 N4 O22 Ru2'
_chemical_formula_weight         1745.67

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'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   15.536(3)
_cell_length_b                   16.010(3)
_cell_length_c                   12.208(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.06(3)
_cell_angle_gamma                90
_cell_volume                     2601.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8642
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.01

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.728
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9794
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             2239
_reflns_number_gt                2234
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  CIFTAB
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+545.1239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2239
_refine_ls_number_parameters     195
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.3014
_refine_ls_wR_factor_gt          0.3014
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.000000 0.37513(9) 0.000000 0.0309(6) Uani 1 2 d S T P . .
Ru02 Ru 0.19215(17) 0.500000 0.1081(2) 0.0278(7) Uani 1 2 d S T P . .
O003 O 0.1338(11) 0.4088(10) -0.0193(16) 0.033(4) Uani 1 1 d . . . . .
O004 O 0.0616(16) 0.500000 0.123(2) 0.033(5) Uani 1 2 d S T P . .
O005 O 0.2642(12) 0.5877(11) 0.2489(18) 0.043(4) Uani 1 1 d . . . . .
N00A N 0.302(2) 0.500000 0.062(3) 0.041(7) Uani 1 2 d S T P . .
F00C F 0.5065(15) 0.8431(18) 0.677(2) 0.104(9) Uani 1 1 d . . . . .
C00D C 0.074(3) 0.500000 0.255(3) 0.045(9) Uani 1 2 d S T P . .
H00A H 0.142220 0.489110 0.317840 0.068 Uiso 0.5 1 d . U P . .
H00B H 0.029080 0.456360 0.254760 0.068 Uiso 0.5 1 d . U P . .
H00C H 0.051670 0.554530 0.267360 0.068 Uiso 0.5 1 d . U P . .
C00E C 0.2232(19) 0.650(2) 0.265(3) 0.054(8) Uani 1 1 d . . . . .
C00H C 0.201(3) 0.380(2) -0.054(5) 0.073(11) Uani 1 1 d . . . . .
H00D H 0.216880 0.320541 -0.027369 0.088 Uiso 1 1 calc R U . . .
H00E H 0.167045 0.380977 -0.148703 0.088 Uiso 1 1 calc R U . . .
C00I C 0.293(2) 0.706(2) 0.376(3) 0.061(9) Uani 1 1 d . . . . .
C00K C 0.438(2) 0.793(3) 0.589(4) 0.074(11) Uani 1 1 d . . . . .
C8 C 0.287(3) 0.787(2) 0.370(4) 0.070(10) Uani 1 1 d . . . . .
C9 C 0.364(3) 0.839(3) 0.469(4) 0.081(10) Uani 1 1 d . U . . .
H9 H 0.367033 0.897351 0.459629 0.097 Uiso 1 1 calc R U . . .
C14 C 0.441(3) 0.715(3) 0.593(4) 0.093(14) Uani 1 1 d . . . . .
C15 C 0.368(3) 0.668(3) 0.491(5) 0.116(19) Uani 1 1 d . . . . .
H15 H 0.368307 0.608576 0.498410 0.139 Uiso 1 1 calc R U . . .
O2 O 0.1335(12) 0.6715(12) 0.2018(18) 0.047(5) Uani 1 1 d . . . . .
O4 O 0.0496(15) 0.2394(12) -0.036(3) 0.073(8) Uani 1 1 d . . . . .
O5 O 0.023(4) 0.121(2) 0.067(3) 0.133(14) Uani 1 1 d . . . . .
N6 N 0.000000 0.201(2) 0.000000 0.12(3) Uani 1 2 d S T P . .
Cl3 Cl 0.1807(16) 0.8509(12) 0.2651(17) 0.151(6) Uani 1 1 d . . . A 1
C3 C 0.405(3) 0.500000 0.170(5) 0.084(19) Uani 1 2 d S T P . .
H3A H 0.439750 0.548080 0.159510 0.126 Uiso 0.5 1 d . U P . .
H3B H 0.437380 0.448320 0.165700 0.126 Uiso 0.5 1 d . U P . .
H3C H 0.405680 0.500000 0.248490 0.126 Uiso 1 2 d S U P . .
C1 C 0.289(3) 0.422(3) -0.005(6) 0.11(2) Uani 1 1 d . . . . .
H1A H 0.300188 0.434469 -0.076619 0.131 Uiso 1 1 calc R U . . .
H1B H 0.343889 0.384362 0.054071 0.131 Uiso 1 1 calc R U . . .
F3 F 0.515(6) 0.668(4) 0.662(7) 0.26(2) Uani 1 1 d . 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
Dy01 O003 2.274(15) . ?
Dy01 O003 2.274(15) 2 ?
Dy01 O2 2.378(17) 5_565 ?
Dy01 O2 2.378(17) 6_565 ?
Dy01 O004 2.387(12) . ?
Dy01 O004 2.387(12) 5_565 ?
Dy01 O4 2.419(18) 2 ?
Dy01 O4 2.419(18) . ?
Dy01 Dy01 3.998(3) 5_565 ?
Ru02 O003 1.979(16) . ?
Ru02 O003 1.979(16) 6_565 ?
Ru02 O005 2.049(17) . ?
Ru02 O005 2.049(17) 6_565 ?
Ru02 N00A 2.05(3) . ?
Ru02 O004 2.13(2) . ?
O003 C00H 1.40(3) . ?
O004 C00D 1.52(4) . ?
O005 C00E 1.25(3) . ?
N00A C1 1.45(4) 6_565 ?
N00A C1 1.45(4) . ?
N00A C3 1.46(5) . ?
F00C C00K 1.32(4) . ?
C00E O2 1.24(3) . ?
C00E C00I 1.52(4) . ?
C00H C1 1.36(5) . ?
C00I C8 1.30(5) . ?
C00I C15 1.42(6) . ?
C00K C14 1.25(6) . ?
C00K C9 1.50(6) . ?
C8 C9 1.44(5) . ?
C8 Cl3 1.80(4) . ?
C14 F3 1.26(7) . ?
C14 C15 1.40(5) . ?
O4 N6 1.23(3) . ?
O5 O5 1.40(7) 2 ?
O5 N6 1.45(4) . ?

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
O003 Dy01 O003 152.6(8) . 2 ?
O003 Dy01 O2 108.8(6) . 5_565 ?
O003 Dy01 O2 80.0(6) 2 5_565 ?
O003 Dy01 O2 80.0(6) . 6_565 ?
O003 Dy01 O2 108.8(6) 2 6_565 ?
O2 Dy01 O2 143.4(10) 5_565 6_565 ?
O003 Dy01 O004 77.1(6) . . ?
O003 Dy01 O004 80.0(6) 2 . ?
O2 Dy01 O004 140.2(7) 5_565 . ?
O2 Dy01 O004 76.0(7) 6_565 . ?
O003 Dy01 O004 80.0(6) . 5_565 ?
O003 Dy01 O004 77.1(6) 2 5_565 ?
O2 Dy01 O004 76.0(7) 5_565 5_565 ?
O2 Dy01 O004 140.2(7) 6_565 5_565 ?
O004 Dy01 O004 66.2(9) . 5_565 ?
O003 Dy01 O4 128.7(6) . 2 ?
O003 Dy01 O4 78.5(6) 2 2 ?
O2 Dy01 O4 73.5(8) 5_565 2 ?
O2 Dy01 O4 73.7(7) 6_565 2 ?
O004 Dy01 O4 134.4(9) . 2 ?
O004 Dy01 O4 143.6(7) 5_565 2 ?
O003 Dy01 O4 78.5(6) . . ?
O003 Dy01 O4 128.7(6) 2 . ?
O2 Dy01 O4 73.7(7) 5_565 . ?
O2 Dy01 O4 73.5(8) 6_565 . ?
O004 Dy01 O4 143.6(7) . . ?
O004 Dy01 O4 134.4(9) 5_565 . ?
O4 Dy01 O4 52.2(11) 2 . ?
O003 Dy01 Dy01 76.3(4) . 5_565 ?
O003 Dy01 Dy01 76.3(4) 2 5_565 ?
O2 Dy01 Dy01 108.3(5) 5_565 5_565 ?
O2 Dy01 Dy01 108.3(5) 6_565 5_565 ?
O004 Dy01 Dy01 33.1(5) . 5_565 ?
O004 Dy01 Dy01 33.1(5) 5_565 5_565 ?
O4 Dy01 Dy01 153.9(5) 2 5_565 ?
O4 Dy01 Dy01 153.9(5) . 5_565 ?
O003 Ru02 O003 95.1(10) . 6_565 ?
O003 Ru02 O005 174.7(7) . . ?
O003 Ru02 O005 89.1(7) 6_565 . ?
O003 Ru02 O005 89.1(7) . 6_565 ?
O003 Ru02 O005 174.7(7) 6_565 6_565 ?
O005 Ru02 O005 86.6(11) . 6_565 ?
O003 Ru02 N00A 83.9(7) . . ?
O003 Ru02 N00A 83.9(7) 6_565 . ?
O005 Ru02 N00A 93.3(8) . . ?
O005 Ru02 N00A 93.3(8) 6_565 . ?
O003 Ru02 O004 89.9(6) . . ?
O003 Ru02 O004 89.9(6) 6_565 . ?
O005 Ru02 O004 93.4(7) . . ?
O005 Ru02 O004 93.4(7) 6_565 . ?
N00A Ru02 O004 170.8(11) . . ?
O003 Ru02 Dy01 100.5(5) . 5_565 ?
O003 Ru02 Dy01 43.6(4) 6_565 5_565 ?
O005 Ru02 Dy01 84.8(5) . 5_565 ?
O005 Ru02 Dy01 138.7(5) 6_565 5_565 ?
N00A Ru02 Dy01 127.4(6) . 5_565 ?
O004 Ru02 Dy01 47.2(3) . 5_565 ?
C00H O003 Ru02 112.0(17) . . ?
C00H O003 Dy01 145.1(16) . . ?
Ru02 O003 Dy01 99.6(6) . . ?
C00D O004 Ru02 119.4(18) . . ?
C00D O004 Dy01 117.3(7) . . ?
Ru02 O004 Dy01 92.0(6) . . ?
C00D O004 Dy01 117.3(7) . 5_565 ?
Ru02 O004 Dy01 92.0(6) . 5_565 ?
Dy01 O004 Dy01 113.8(9) . 5_565 ?
C00E O005 Ru02 125.0(15) . . ?
C1 N00A C1 118(6) 6_565 . ?
C1 N00A C3 106(3) 6_565 . ?
C1 N00A C3 106(3) . . ?
C1 N00A Ru02 105.5(19) 6_565 . ?
C1 N00A Ru02 105.5(19) . . ?
C3 N00A Ru02 116(3) . . ?
O2 C00E O005 129(2) . . ?
O2 C00E C00I 116(3) . . ?
O005 C00E C00I 115(2) . . ?
C1 C00H O003 116(3) . . ?
C8 C00I C15 119(3) . . ?
C8 C00I C00E 123(3) . . ?
C15 C00I C00E 118(3) . . ?
C14 C00K F00C 125(4) . . ?
C14 C00K C9 121(4) . . ?
F00C C00K C9 113(4) . . ?
C00I C8 C9 121(4) . . ?
C00I C8 Cl3 128(3) . . ?
C9 C8 Cl3 109(3) . . ?
C8 C9 C00K 115(4) . . ?
C00K C14 F3 128(5) . . ?
C00K C14 C15 121(4) . . ?
F3 C14 C15 108(5) . . ?
C14 C15 C00I 121(4) . . ?
C00E O2 Dy01 130.8(17) . 5_565 ?
N6 O4 Dy01 94.2(18) . . ?
O5 O5 N6 61.2(16) 2 . ?
O4 N6 O4 119(3) 2 . ?
O4 N6 O5 105.3(19) 2 . ?
O4 N6 O5 128(2) . . ?
O4 N6 O5 128(2) 2 2 ?
O4 N6 O5 105.3(19) . 2 ?
O5 N6 O5 58(3) . 2 ?
C00H C1 N00A 119(3) . . ?

_refine_diff_density_max         6.542
_refine_diff_density_min         -4.786
_refine_diff_density_rms         0.398



####################################################################### 
# 
# 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_pt6012_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2085830'
loop_
_audit_author_name
_audit_author_address
'Stuart Langley'
;Manchester metropolitan University
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Gd2 N4 O20 Ru2'
_chemical_formula_weight         1421.46

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   8.0820(16)
_cell_length_b                   17.209(3)
_cell_length_c                   17.212(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.35(3)
_cell_angle_gamma                90.00
_cell_volume                     2391.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.34

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38797
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.92
_reflns_number_total             5612
_reflns_number_gt                5454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  CIFTAAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The crystal was run on the Australian synchrotron in which we were restricted to only one 360 degree phi scan.
The asymmetric unit contains half of the cluster, which lies upon an inversion centre.
All non H-atoms are refined anisotropically and all H-atoms are placed in calculated positions. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+7.5539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49551(2) -0.075229(10) -0.089491(9) 0.02690(7) Uani 1 1 d . . .
Ru1 Ru 0.50820(3) -0.114350(16) 0.098384(15) 0.02622(8) Uani 1 1 d . . .
O3 O 0.6638(3) -0.09896(15) 0.19435(14) 0.0300(5) Uani 1 1 d . . .
O7 O 0.6858(3) -0.17598(16) -0.05771(15) 0.0334(5) Uani 1 1 d . . .
O2 O 0.7017(3) 0.03013(15) 0.18486(16) 0.0327(5) Uani 1 1 d . . .
O1 O 0.6375(3) -0.03340(14) 0.02980(14) 0.0261(5) Uani 1 1 d . . .
O4 O 0.3628(3) -0.03007(16) 0.13540(15) 0.0318(5) Uani 1 1 d . . .
O6 O 0.6599(3) -0.20429(15) 0.06864(15) 0.0311(5) Uani 1 1 d . . .
O5 O 0.3591(3) -0.13844(15) 0.00697(15) 0.0303(5) Uani 1 1 d . . .
O8 O 0.3870(4) -0.18990(16) -0.15932(16) 0.0387(6) Uani 1 1 d . . .
C14 C 0.7173(4) -0.2162(2) 0.0019(2) 0.0297(7) Uani 1 1 d . . .
O9 O 0.5858(4) -0.12691(18) -0.21427(17) 0.0427(7) Uani 1 1 d . . .
C2 C 0.7284(4) -0.0343(2) 0.2165(2) 0.0283(7) Uani 1 1 d . . .
C3 C 0.8458(4) -0.0381(2) 0.2859(2) 0.0299(7) Uani 1 1 d . . .
C1 C 0.8149(4) -0.0328(2) 0.0306(2) 0.0329(7) Uani 1 1 d . . .
H1A H 0.8585 -0.0713 0.0680 0.049 Uiso 1 1 calc R . .
H1B H 0.8555 0.0189 0.0457 0.049 Uiso 1 1 calc R . .
H1C H 0.8520 -0.0456 -0.0214 0.049 Uiso 1 1 calc R . .
N1 N 0.3501(4) -0.1860(2) 0.15735(19) 0.0366(7) Uani 1 1 d . . .
N2 N 0.4815(5) -0.1828(2) -0.21662(19) 0.0415(8) Uani 1 1 d . . .
C8 C 0.8897(5) -0.1097(2) 0.3185(2) 0.0329(7) Uani 1 1 d . . .
H8 H 0.8424 -0.1562 0.2977 0.040 Uiso 1 1 calc R . .
C20 C 0.9068(5) -0.2971(2) -0.0750(3) 0.0400(9) Uani 1 1 d . . .
H20 H 0.8802 -0.2650 -0.1187 0.048 Uiso 1 1 calc R . .
C18 C 1.0579(6) -0.4029(3) -0.0187(4) 0.0568(14) Uani 1 1 d . . .
H18 H 1.1371 -0.4433 -0.0231 0.068 Uiso 1 1 calc R . .
C15 C 0.8331(5) -0.2837(2) -0.0049(2) 0.0334(8) Uani 1 1 d . . .
C19 C 1.0196(5) -0.3575(3) -0.0814(3) 0.0506(12) Uani 1 1 d . . .
H19 H 1.0697 -0.3670 -0.1295 0.061 Uiso 1 1 calc R . .
O10 O 0.4727(6) -0.2273(2) -0.27205(19) 0.0646(11) Uani 1 1 d . . .
C7 C 1.0019(5) -0.1130(3) 0.3809(3) 0.0420(9) Uani 1 1 d . . .
H7 H 1.0319 -0.1618 0.4031 0.050 Uiso 1 1 calc R . .
C4 C 0.9163(6) 0.0296(2) 0.3162(3) 0.0434(10) Uani 1 1 d . . .
H4 H 0.8871 0.0785 0.2940 0.052 Uiso 1 1 calc R . .
C6 C 1.0709(6) -0.0457(3) 0.4114(3) 0.0485(11) Uani 1 1 d . . .
H6 H 1.1471 -0.0483 0.4548 0.058 Uiso 1 1 calc R . .
C9 C 0.2412(7) -0.0551(3) 0.1866(3) 0.0580(13) Uani 1 1 d . . .
H9A H 0.1311 -0.0534 0.1592 0.070 Uiso 1 1 calc R . .
H9B H 0.2390 -0.0191 0.2314 0.070 Uiso 1 1 calc R . .
C5 C 1.0294(7) 0.0257(3) 0.3790(3) 0.0535(13) Uani 1 1 d . . .
H5 H 1.0783 0.0719 0.3997 0.064 Uiso 1 1 calc R . .
C16 C 0.8703(5) -0.3306(2) 0.0586(3) 0.0419(9) Uani 1 1 d . . .
H16 H 0.8194 -0.3215 0.1066 0.050 Uiso 1 1 calc R . .
C10 C 0.2729(7) -0.1342(3) 0.2152(3) 0.0573(13) Uani 1 1 d . . .
H10A H 0.1668 -0.1575 0.2302 0.069 Uiso 1 1 calc R . .
H10B H 0.3467 -0.1314 0.2624 0.069 Uiso 1 1 calc R . .
C17 C 0.9833(7) -0.3914(3) 0.0517(4) 0.0562(13) Uani 1 1 d . . .
H17 H 1.0089 -0.4246 0.0947 0.067 Uiso 1 1 calc R . .
C13 C 0.4328(7) -0.2507(3) 0.1990(3) 0.0580(13) Uani 1 1 d . . .
H13A H 0.5124 -0.2300 0.2382 0.087 Uiso 1 1 calc R . .
H13B H 0.4912 -0.2829 0.1620 0.087 Uiso 1 1 calc R . .
H13C H 0.3500 -0.2822 0.2246 0.087 Uiso 1 1 calc R . .
C12 C 0.2701(7) -0.2072(3) 0.0204(3) 0.0572(13) Uani 1 1 d . . .
H12A H 0.3392 -0.2524 0.0069 0.069 Uiso 1 1 calc R . .
H12B H 0.1694 -0.2080 -0.0144 0.069 Uiso 1 1 calc R . .
C11 C 0.2229(9) -0.2150(5) 0.0985(3) 0.084(2) Uani 1 1 d . . .
H11A H 0.2006 -0.2705 0.1091 0.101 Uiso 1 1 calc R . .
H11B H 0.1185 -0.1860 0.1049 0.101 Uiso 1 1 calc R . .


_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 O4 2.301(3) 3_655 ?
Gd1 O5 2.303(3) . ?
Gd1 O7 2.367(3) . ?
Gd1 O2 2.371(3) 3_655 ?
Gd1 O1 2.407(2) 3_655 ?
Gd1 O1 2.420(2) . ?
Gd1 O8 2.454(3) . ?
Gd1 O9 2.463(3) . ?
Ru1 O5 1.986(2) . ?
Ru1 O4 1.988(3) . ?
Ru1 O3 2.052(3) . ?
Ru1 O6 2.052(3) . ?
Ru1 N1 2.071(3) . ?
Ru1 O1 2.128(3) . ?
Ru1 Gd1 3.2661(7) 3_655 ?
O3 C2 1.280(4) . ?
O7 C14 1.255(5) . ?
O2 C2 1.250(4) . ?
O2 Gd1 2.371(3) 3_655 ?
O1 C1 1.434(4) . ?
O1 Gd1 2.407(2) 3_655 ?
O4 C9 1.414(5) . ?
O4 Gd1 2.301(3) 3_655 ?
O6 C14 1.273(4) . ?
O5 C12 1.409(5) . ?
O8 N2 1.278(5) . ?
C14 C15 1.499(5) . ?
O9 N2 1.278(5) . ?
C2 C3 1.496(5) . ?
C3 C4 1.390(5) . ?
C3 C8 1.394(5) . ?
N1 C13 1.470(6) . ?
N1 C10 1.492(6) . ?
N1 C11 1.498(6) . ?
N2 O10 1.223(4) . ?
C8 C7 1.379(5) . ?
C20 C15 1.386(6) . ?
C20 C19 1.390(6) . ?
C18 C19 1.358(8) . ?
C18 C17 1.390(9) . ?
C15 C16 1.382(6) . ?
C7 C6 1.380(7) . ?
C4 C5 1.388(6) . ?
C6 C5 1.384(7) . ?
C9 C10 1.466(8) . ?
C16 C17 1.398(6) . ?
C12 C11 1.420(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O5 151.54(9) 3_655 . ?
O4 Gd1 O7 109.17(10) 3_655 . ?
O5 Gd1 O7 79.24(9) . . ?
O4 Gd1 O2 80.46(10) 3_655 3_655 ?
O5 Gd1 O2 109.00(10) . 3_655 ?
O7 Gd1 O2 144.27(9) . 3_655 ?
O4 Gd1 O1 76.83(9) 3_655 3_655 ?
O5 Gd1 O1 79.85(9) . 3_655 ?
O7 Gd1 O1 140.12(9) . 3_655 ?
O2 Gd1 O1 75.06(9) 3_655 3_655 ?
O4 Gd1 O1 80.32(9) 3_655 . ?
O5 Gd1 O1 75.71(8) . . ?
O7 Gd1 O1 74.98(9) . . ?
O2 Gd1 O1 140.51(9) 3_655 . ?
O1 Gd1 O1 67.13(10) 3_655 . ?
O4 Gd1 O8 129.65(9) 3_655 . ?
O5 Gd1 O8 78.54(9) . . ?
O7 Gd1 O8 74.93(10) . . ?
O2 Gd1 O8 73.00(9) 3_655 . ?
O1 Gd1 O8 132.58(9) 3_655 . ?
O1 Gd1 O8 143.34(9) . . ?
O4 Gd1 O9 79.37(10) 3_655 . ?
O5 Gd1 O9 128.74(10) . . ?
O7 Gd1 O9 73.98(10) . . ?
O2 Gd1 O9 74.29(10) 3_655 . ?
O1 Gd1 O9 143.71(9) 3_655 . ?
O1 Gd1 O9 134.44(10) . . ?
O8 Gd1 O9 52.78(11) . . ?
O5 Ru1 O4 93.36(11) . . ?
O5 Ru1 O3 175.37(10) . . ?
O4 Ru1 O3 89.92(11) . . ?
O5 Ru1 O6 89.67(10) . . ?
O4 Ru1 O6 175.69(11) . . ?
O3 Ru1 O6 86.88(10) . . ?
O5 Ru1 N1 84.10(12) . . ?
O4 Ru1 N1 83.84(13) . . ?
O3 Ru1 N1 93.01(12) . . ?
O6 Ru1 N1 93.44(13) . . ?
O5 Ru1 O1 89.60(10) . . ?
O4 Ru1 O1 90.59(11) . . ?
O3 Ru1 O1 93.64(10) . . ?
O6 Ru1 O1 92.49(10) . . ?
N1 Ru1 O1 171.32(12) . . ?
O5 Ru1 Gd1 99.63(8) . 3_655 ?
O4 Ru1 Gd1 44.10(8) . 3_655 ?
O3 Ru1 Gd1 85.00(7) . 3_655 ?
O6 Ru1 Gd1 138.25(8) . 3_655 ?
N1 Ru1 Gd1 127.81(10) . 3_655 ?
O1 Ru1 Gd1 47.45(7) . 3_655 ?
C2 O3 Ru1 125.5(2) . . ?
C14 O7 Gd1 134.5(2) . . ?
C2 O2 Gd1 133.7(2) . 3_655 ?
C1 O1 Ru1 120.9(2) . . ?
C1 O1 Gd1 117.0(2) . 3_655 ?
Ru1 O1 Gd1 91.93(9) . 3_655 ?
C1 O1 Gd1 116.7(2) . . ?
Ru1 O1 Gd1 92.84(9) . . ?
Gd1 O1 Gd1 112.87(10) 3_655 . ?
C9 O4 Ru1 114.3(3) . . ?
C9 O4 Gd1 145.4(3) . 3_655 ?
Ru1 O4 Gd1 98.95(11) . 3_655 ?
C14 O6 Ru1 126.2(2) . . ?
C12 O5 Ru1 110.0(3) . . ?
C12 O5 Gd1 141.0(3) . . ?
Ru1 O5 Gd1 100.34(10) . . ?
N2 O8 Gd1 95.0(2) . . ?
O7 C14 O6 125.4(3) . . ?
O7 C14 C15 118.0(3) . . ?
O6 C14 C15 116.6(3) . . ?
N2 O9 Gd1 94.6(2) . . ?
O2 C2 O3 125.5(3) . . ?
O2 C2 C3 118.6(3) . . ?
O3 C2 C3 115.9(3) . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 C2 120.0(3) . . ?
C8 C3 C2 120.2(3) . . ?
C13 N1 C10 108.8(4) . . ?
C13 N1 C11 111.3(5) . . ?
C10 N1 C11 110.8(5) . . ?
C13 N1 Ru1 114.4(3) . . ?
C10 N1 Ru1 104.7(3) . . ?
C11 N1 Ru1 106.7(3) . . ?
O10 N2 O9 120.9(4) . . ?
O10 N2 O8 121.6(4) . . ?
O9 N2 O8 117.5(3) . . ?
C7 C8 C3 119.9(4) . . ?
C15 C20 C19 120.0(4) . . ?
C19 C18 C17 121.2(4) . . ?
C16 C15 C20 120.3(4) . . ?
C16 C15 C14 120.4(4) . . ?
C20 C15 C14 119.3(4) . . ?
C18 C19 C20 119.8(5) . . ?
C8 C7 C6 120.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C7 C6 C5 120.3(4) . . ?
O4 C9 C10 112.1(4) . . ?
C6 C5 C4 119.8(4) . . ?
C15 C16 C17 119.4(5) . . ?
C9 C10 N1 113.8(4) . . ?
C18 C17 C16 119.3(5) . . ?
O5 C12 C11 113.1(4) . . ?
C12 C11 N1 113.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_pt6012_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2085829'
loop_
_audit_author_name
_audit_author_address
'Stuart Langley'
;Manchester metropolitan University
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H60 Dy2 N4 O20 Ru2'
_chemical_formula_weight         1372.00

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.367(2)
_cell_length_b                   11.169(2)
_cell_length_c                   11.256(2)
_cell_angle_alpha                67.16(3)
_cell_angle_beta                 73.88(3)
_cell_angle_gamma                83.77(3)
_cell_volume                     1153.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19324
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.89

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19324
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0150
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.89
_reflns_number_total             4973
_reflns_number_gt                4805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XDS (Kabsch, 1993)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The crystal was run on the Australian synchrotron in which we were restricted to only one 360 degree phi scan.
The asymmetric unit contains half of the cluster, which lies upon an inversion centre.
All non H-atoms are refined anisotropically and all H-atoms are placed in calculated positions. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0278P)²+3.0164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4973
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.844055(16) 0.873408(14) 0.568485(15) 0.02733(6) Uani 1 1 d . . .
Ru1 Ru 1.15241(3) 0.86069(2) 0.36689(3) 0.02590(7) Uani 1 1 d . . .
O1 O 1.0133(3) 1.0134(2) 0.3706(2) 0.0276(5) Uani 1 1 d . . .
O2 O 1.2523(2) 0.9285(2) 0.4536(2) 0.0295(5) Uani 1 1 d . . .
O3 O 1.0347(3) 0.7528(2) 0.5372(2) 0.0288(5) Uani 1 1 d . . .
O4 O 1.2681(3) 0.9746(2) 0.1872(2) 0.0335(5) Uani 1 1 d . . .
O5 O 1.0555(3) 0.7901(2) 0.2740(2) 0.0325(5) Uani 1 1 d . . .
O6 O 0.7515(3) 0.8887(2) 0.3850(3) 0.0374(6) Uani 1 1 d . . .
O7 O 0.7820(3) 0.6934(2) 0.5174(3) 0.0382(6) Uani 1 1 d . . .
O8 O 0.6982(3) 0.7240(3) 0.3504(3) 0.0457(7) Uani 1 1 d . . .
O9 O 0.6151(3) 0.8359(3) 0.6709(3) 0.0379(6) Uani 1 1 d . . .
O10 O 0.8279(3) 0.7170(3) 0.7751(3) 0.0389(6) Uani 1 1 d . . .
N4 N 0.7428(3) 0.7670(3) 0.4158(3) 0.0348(7) Uani 1 1 d . . .
N10 N 1.2838(3) 0.7034(3) 0.4072(3) 0.0296(6) Uani 1 1 d . . .
C1 C 0.9687(4) 1.0879(3) 0.2531(4) 0.0333(7) Uani 1 1 d . . .
H1A H 1.0446 1.1362 0.1817 0.050 Uiso 1 1 calc R . .
H1B H 0.8988 1.1490 0.2728 0.050 Uiso 1 1 calc R . .
H1C H 0.9320 1.0293 0.2245 0.050 Uiso 1 1 calc R . .
C2 C 1.3832(4) 0.8720(4) 0.4449(5) 0.0393(8) Uani 1 1 d . . .
H2A H 1.4255 0.8880 0.5062 0.047 Uiso 1 1 calc R . .
H2B H 1.4405 0.9116 0.3529 0.047 Uiso 1 1 calc R . .
C3 C 1.3704(4) 0.7302(4) 0.4818(5) 0.0440(9) Uani 1 1 d . . .
H3A H 1.3303 0.6885 0.5790 0.053 Uiso 1 1 calc R . .
H3B H 1.4606 0.6921 0.4608 0.053 Uiso 1 1 calc R . .
C4 C 1.1928(5) 0.5901(4) 0.4980(4) 0.0434(9) Uani 1 1 d . . .
H4A H 1.1538 0.5594 0.4440 0.052 Uiso 1 1 calc R . .
H4B H 1.2458 0.5180 0.5468 0.052 Uiso 1 1 calc R . .
C5 C 1.0830(5) 0.6257(4) 0.5951(4) 0.0436(9) Uani 1 1 d . . .
H5A H 1.0083 0.5631 0.6291 0.052 Uiso 1 1 calc R . .
H5B H 1.1161 0.6197 0.6716 0.052 Uiso 1 1 calc R . .
C6 C 1.3658(5) 0.6806(4) 0.2866(4) 0.0455(10) Uani 1 1 d . . .
H6A H 1.4255 0.7564 0.2309 0.055 Uiso 1 1 calc R . .
H6B H 1.3044 0.6775 0.2344 0.055 Uiso 1 1 calc R . .
C7 C 1.4521(4) 0.5583(4) 0.3097(4) 0.0388(8) Uani 1 1 d . . .
H7A H 1.5206 0.5639 0.3523 0.058 Uiso 1 1 calc R . .
H7B H 1.4959 0.5503 0.2239 0.058 Uiso 1 1 calc R . .
H7C H 1.3954 0.4821 0.3676 0.058 Uiso 1 1 calc R . .
C8 C 1.3499(5) 1.0828(5) -0.0446(4) 0.0517(11) Uani 1 1 d . . .
H8A H 1.3756 1.1489 -0.0183 0.077 Uiso 1 1 calc R . .
H8B H 1.3036 1.1245 -0.1156 0.077 Uiso 1 1 calc R . .
H8C H 1.4305 1.0384 -0.0772 0.077 Uiso 1 1 calc R . .
C9 C 1.2576(4) 0.9855(4) 0.0740(4) 0.0372(8) Uani 1 1 d . . .
C10 C 1.1698(4) 0.9147(4) 0.0518(4) 0.0396(8) Uani 1 1 d . . .
H10 H 1.1730 0.9320 -0.0386 0.048 Uiso 1 1 calc R . .
C11 C 1.0772(4) 0.8205(4) 0.1497(4) 0.0352(8) Uani 1 1 d . . .
C12 C 0.9956(5) 0.7484(4) 0.1086(4) 0.0469(10) Uani 1 1 d . . .
H12A H 1.0145 0.6552 0.1459 0.070 Uiso 1 1 calc R . .
H12B H 1.0188 0.7788 0.0110 0.070 Uiso 1 1 calc R . .
H12C H 0.8999 0.7639 0.1418 0.070 Uiso 1 1 calc R . .
C13 C 0.3948(5) 0.7845(5) 0.8060(5) 0.0526(11) Uani 1 1 d . . .
H13A H 0.3736 0.8769 0.7661 0.079 Uiso 1 1 calc R . .
H13B H 0.3522 0.7519 0.9021 0.079 Uiso 1 1 calc R . .
H13C H 0.3610 0.7359 0.7648 0.079 Uiso 1 1 calc R . .
C14 C 0.5454(4) 0.7674(4) 0.7831(4) 0.0399(9) Uani 1 1 d . . .
C15 C 0.5980(5) 0.6762(4) 0.8859(4) 0.0441(9) Uani 1 1 d . . .
H15 H 0.5367 0.6255 0.9661 0.053 Uiso 1 1 calc R . .
C16 C 0.7347(5) 0.6564(4) 0.8761(4) 0.0434(9) Uani 1 1 d . . .
C17 C 0.7817(6) 0.5583(5) 0.9936(5) 0.0590(13) Uani 1 1 d . . .
H17A H 0.8677 0.5210 0.9609 0.089 Uiso 1 1 calc R . .
H17B H 0.7148 0.4889 1.0448 0.089 Uiso 1 1 calc R . .
H17C H 0.7928 0.6016 1.0510 0.089 Uiso 1 1 calc R . .


_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 O10 2.276(3) . ?
Dy1 O2 2.277(2) 2_776 ?
Dy1 O3 2.291(3) . ?
Dy1 O9 2.336(3) . ?
Dy1 O1 2.428(2) 2_776 ?
Dy1 O6 2.450(3) . ?
Dy1 O7 2.484(3) . ?
Dy1 O1 2.491(3) . ?
Dy1 N4 2.885(3) . ?
Dy1 Ru1 3.3266(7) 2_776 ?
Ru1 O3 1.960(3) . ?
Ru1 O2 1.976(2) . ?
Ru1 O5 2.030(3) . ?
Ru1 O4 2.033(3) . ?
Ru1 N10 2.086(3) . ?
Ru1 O1 2.116(2) . ?
Ru1 Dy1 3.3266(7) 2_776 ?
O1 C1 1.435(4) . ?
O1 Dy1 2.428(2) 2_776 ?
O2 C2 1.428(4) . ?
O2 Dy1 2.277(2) 2_776 ?
O3 C5 1.414(4) . ?
O4 C9 1.267(5) . ?
O5 C11 1.263(4) . ?
O6 N4 1.272(4) . ?
O7 N4 1.267(4) . ?
O8 N4 1.224(4) . ?
O9 C14 1.251(5) . ?
O10 C16 1.272(5) . ?
N10 C6 1.487(5) . ?
N10 C4 1.501(5) . ?
N10 C3 1.507(5) . ?
C2 C3 1.484(5) . ?
C4 C5 1.481(6) . ?
C6 C7 1.524(5) . ?
C8 C9 1.506(6) . ?
C9 C10 1.398(6) . ?
C10 C11 1.405(6) . ?
C11 C12 1.495(6) . ?
C13 C14 1.514(7) . ?
C14 C15 1.410(6) . ?
C15 C16 1.391(7) . ?
C16 C17 1.517(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Dy1 O2 120.05(10) . 2_776 ?
O10 Dy1 O3 77.04(10) . . ?
O2 Dy1 O3 148.69(9) 2_776 . ?
O10 Dy1 O9 73.39(11) . . ?
O2 Dy1 O9 73.54(10) 2_776 . ?
O3 Dy1 O9 137.66(9) . . ?
O10 Dy1 O1 85.50(9) . 2_776 ?
O2 Dy1 O1 73.80(8) 2_776 2_776 ?
O3 Dy1 O1 82.42(8) . 2_776 ?
O9 Dy1 O1 123.93(9) . 2_776 ?
O10 Dy1 O6 131.97(9) . . ?
O2 Dy1 O6 85.38(9) 2_776 . ?
O3 Dy1 O6 102.40(9) . . ?
O9 Dy1 O6 76.96(10) . . ?
O1 Dy1 O6 142.50(8) 2_776 . ?
O10 Dy1 O7 83.61(10) . . ?
O2 Dy1 O7 130.79(9) 2_776 . ?
O3 Dy1 O7 73.42(9) . . ?
O9 Dy1 O7 73.79(10) . . ?
O1 Dy1 O7 155.16(9) 2_776 . ?
O6 Dy1 O7 51.93(9) . . ?
O10 Dy1 O1 141.01(9) . . ?
O2 Dy1 O1 80.40(9) 2_776 . ?
O3 Dy1 O1 71.81(8) . . ?
O9 Dy1 O1 145.17(9) . . ?
O1 Dy1 O1 67.86(9) 2_776 . ?
O6 Dy1 O1 78.29(9) . . ?
O7 Dy1 O1 108.64(9) . . ?
O10 Dy1 N4 107.99(10) . . ?
O2 Dy1 N4 108.53(9) 2_776 . ?
O3 Dy1 N4 87.84(9) . . ?
O9 Dy1 N4 73.57(10) . . ?
O1 Dy1 N4 161.19(9) 2_776 . ?
O6 Dy1 N4 25.99(9) . . ?
O7 Dy1 N4 25.94(9) . . ?
O1 Dy1 N4 93.84(8) . . ?
O10 Dy1 Ru1 100.56(7) . 2_776 ?
O2 Dy1 Ru1 35.41(6) 2_776 2_776 ?
O3 Dy1 Ru1 121.15(6) . 2_776 ?
O9 Dy1 Ru1 93.81(7) . 2_776 ?
O1 Dy1 Ru1 39.40(6) 2_776 2_776 ?
O6 Dy1 Ru1 118.47(7) . 2_776 ?
O7 Dy1 Ru1 165.35(7) . 2_776 ?
O1 Dy1 Ru1 76.99(6) . 2_776 ?
N4 Dy1 Ru1 143.41(7) . 2_776 ?
O3 Ru1 O2 93.15(10) . . ?
O3 Ru1 O5 88.15(10) . . ?
O2 Ru1 O5 178.17(10) . . ?
O3 Ru1 O4 177.74(10) . . ?
O2 Ru1 O4 88.51(11) . . ?
O5 Ru1 O4 90.23(11) . . ?
O3 Ru1 N10 83.95(11) . . ?
O2 Ru1 N10 84.37(11) . . ?
O5 Ru1 N10 94.49(11) . . ?
O4 Ru1 N10 97.74(12) . . ?
O3 Ru1 O1 87.02(10) . . ?
O2 Ru1 O1 87.34(10) . . ?
O5 Ru1 O1 94.01(10) . . ?
O4 Ru1 O1 91.53(10) . . ?
N10 Ru1 O1 167.38(10) . . ?
O3 Ru1 Dy1 98.67(7) . 2_776 ?
O2 Ru1 Dy1 41.89(7) . 2_776 ?
O5 Ru1 Dy1 139.15(7) . 2_776 ?
O4 Ru1 Dy1 81.55(8) . 2_776 ?
N10 Ru1 Dy1 126.19(8) . 2_776 ?
O1 Ru1 Dy1 46.74(7) . 2_776 ?
C1 O1 Ru1 119.1(2) . . ?
C1 O1 Dy1 116.04(19) . 2_776 ?
Ru1 O1 Dy1 93.86(9) . 2_776 ?
C1 O1 Dy1 117.2(2) . . ?
Ru1 O1 Dy1 94.49(9) . . ?
Dy1 O1 Dy1 112.14(9) 2_776 . ?
C2 O2 Ru1 109.5(2) . . ?
C2 O2 Dy1 138.2(2) . 2_776 ?
Ru1 O2 Dy1 102.70(10) . 2_776 ?
C5 O3 Ru1 114.6(2) . . ?
C5 O3 Dy1 139.3(2) . . ?
Ru1 O3 Dy1 105.63(10) . . ?
C9 O4 Ru1 126.0(3) . . ?
C11 O5 Ru1 126.6(3) . . ?
N4 O6 Dy1 96.5(2) . . ?
N4 O7 Dy1 95.01(19) . . ?
C14 O9 Dy1 136.2(3) . . ?
C16 O10 Dy1 137.2(3) . . ?
O8 N4 O7 122.0(3) . . ?
O8 N4 O6 121.4(3) . . ?
O7 N4 O6 116.6(3) . . ?
O8 N4 Dy1 178.7(3) . . ?
O7 N4 Dy1 59.05(17) . . ?
O6 N4 Dy1 57.55(17) . . ?
C6 N10 C4 110.9(3) . . ?
C6 N10 C3 111.8(3) . . ?
C4 N10 C3 110.2(3) . . ?
C6 N10 Ru1 114.0(2) . . ?
C4 N10 Ru1 103.7(2) . . ?
C3 N10 Ru1 105.9(2) . . ?
O2 C2 C3 108.5(3) . . ?
C2 C3 N10 110.9(3) . . ?
C5 C4 N10 111.5(3) . . ?
O3 C5 C4 111.9(3) . . ?
N10 C6 C7 116.8(3) . . ?
O4 C9 C10 125.5(4) . . ?
O4 C9 C8 115.8(4) . . ?
C10 C9 C8 118.7(4) . . ?
C9 C10 C11 126.5(4) . . ?
O5 C11 C10 125.0(4) . . ?
O5 C11 C12 115.4(4) . . ?
C10 C11 C12 119.6(4) . . ?
O9 C14 C15 124.4(4) . . ?
O9 C14 C13 116.4(4) . . ?
C15 C14 C13 119.2(4) . . ?
C16 C15 C14 123.6(4) . . ?
O10 C16 C15 125.1(4) . . ?
O10 C16 C17 115.2(4) . . ?
C15 C16 C17 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_pt6012_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2085831'
loop_
_audit_author_name
_audit_author_address
'Stuart Langley'
;Manchester metropolitan University
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H60 Gd2 N4 O20 Ru2'
_chemical_formula_weight         1361.50

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.343(2)
_cell_length_b                   11.205(2)
_cell_length_c                   11.250(2)
_cell_angle_alpha                67.17(3)
_cell_angle_beta                 74.35(3)
_cell_angle_gamma                84.09(3)
_cell_volume                     1157.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17332
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17332
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3959
_reflns_number_gt                3899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XDS (Kabsch, 1993)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The crystal was run on the Australian synchrotron in which we were restricted to only one 360 degree phi scan.
The asymmetric unit contains half of the cluster, which lies upon an inversion centre.
All non H-atoms are refined anisotropically and all H-atoms are placed in calculated positions. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+3.0845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.157499(17) 0.627597(16) 0.431813(17) 0.02740(8) Uani 1 1 d . . .
Ru1 Ru 0.15360(3) 0.35988(3) 0.36809(3) 0.02620(9) Uani 1 1 d . . .
O1 O 0.0142(2) 0.5126(2) 0.3701(3) 0.0278(5) Uani 1 1 d . . .
O2 O 0.2541(3) 0.4269(2) 0.4554(3) 0.0307(6) Uani 1 1 d . . .
O3 O 0.0362(3) 0.2514(2) 0.5378(3) 0.0291(5) Uani 1 1 d . . .
O4 O 0.2687(3) 0.4751(3) 0.1892(3) 0.0349(6) Uani 1 1 d . . .
O5 O 0.2198(3) 0.8071(3) 0.4863(3) 0.0389(6) Uani 1 1 d . . .
O6 O 0.0560(3) 0.2906(3) 0.2740(3) 0.0330(6) Uani 1 1 d . . .
O7 O 0.1744(3) 0.7857(3) 0.2229(3) 0.0398(7) Uani 1 1 d . . .
O8 O 0.3880(3) 0.6658(3) 0.3289(3) 0.0387(6) Uani 1 1 d . . .
O10 O 0.3003(3) 0.7769(3) 0.6551(3) 0.0487(8) Uani 1 1 d . . .
O11 O 0.2502(3) 0.6123(3) 0.6185(3) 0.0391(6) Uani 1 1 d . . .
N9 N 0.2856(3) 0.2033(3) 0.4076(3) 0.0295(7) Uani 1 1 d . . .
N11 N 0.2575(3) 0.7334(3) 0.5886(4) 0.0367(8) Uani 1 1 d . . .
C1 C -0.0021(5) 0.2485(5) 0.1079(5) 0.0488(11) Uani 1 1 d . . .
H1A H 0.0238 0.1570 0.1381 0.073 Uiso 1 1 calc R . .
H1B H 0.0146 0.2843 0.0106 0.073 Uiso 1 1 calc R . .
H1C H -0.0977 0.2563 0.1478 0.073 Uiso 1 1 calc R . .
C2 C 0.4509(4) 0.0595(4) 0.3096(4) 0.0394(9) Uani 1 1 d . . .
H2A H 0.5131 0.0599 0.3615 0.059 Uiso 1 1 calc R . .
H2B H 0.5020 0.0570 0.2235 0.059 Uiso 1 1 calc R . .
H2C H 0.3926 -0.0168 0.3585 0.059 Uiso 1 1 calc R . .
C3 C 0.2584(4) 0.4857(4) 0.0757(4) 0.0385(9) Uani 1 1 d . . .
C4 C 0.3857(4) 0.3714(4) 0.4457(5) 0.0409(10) Uani 1 1 d . . .
H4A H 0.4289 0.3873 0.5067 0.049 Uiso 1 1 calc R . .
H4B H 0.4418 0.4114 0.3536 0.049 Uiso 1 1 calc R . .
C5 C -0.0298(4) 0.5867(4) 0.2517(4) 0.0338(8) Uani 1 1 d . . .
H5A H 0.0462 0.6356 0.1814 0.051 Uiso 1 1 calc R . .
H5B H -0.1003 0.6469 0.2707 0.051 Uiso 1 1 calc R . .
H5C H -0.0652 0.5281 0.2221 0.051 Uiso 1 1 calc R . .
C6 C 0.4045(5) 0.8242(4) 0.1133(4) 0.0437(10) Uani 1 1 d . . .
H6 H 0.4657 0.8737 0.0327 0.052 Uiso 1 1 calc R . .
C7 C 0.1710(5) 0.4151(4) 0.0528(4) 0.0417(10) Uani 1 1 d . . .
H7 H 0.1744 0.4325 -0.0377 0.050 Uiso 1 1 calc R . .
C8 C 0.3733(5) 0.2297(5) 0.4822(5) 0.0462(11) Uani 1 1 d . . .
H8A H 0.3340 0.1875 0.5793 0.055 Uiso 1 1 calc R . .
H8B H 0.4635 0.1923 0.4608 0.055 Uiso 1 1 calc R . .
C9 C 0.1943(5) 0.0907(4) 0.4985(5) 0.0445(10) Uani 1 1 d . . .
H9A H 0.1548 0.0600 0.4445 0.053 Uiso 1 1 calc R . .
H9B H 0.2476 0.0189 0.5472 0.053 Uiso 1 1 calc R . .
C10 C 0.2676(5) 0.8453(4) 0.1228(4) 0.0433(10) Uani 1 1 d . . .
C11 C 0.6073(5) 0.7158(5) 0.1922(5) 0.0528(12) Uani 1 1 d . . .
H11A H 0.6425 0.7610 0.2359 0.079 Uiso 1 1 calc R . .
H11B H 0.6490 0.7512 0.0962 0.079 Uiso 1 1 calc R . .
H11C H 0.6278 0.6232 0.2289 0.079 Uiso 1 1 calc R . .
C12 C 0.4574(4) 0.7339(4) 0.2159(4) 0.0396(9) Uani 1 1 d . . .
C13 C 0.0787(4) 0.3213(4) 0.1492(4) 0.0358(9) Uani 1 1 d . . .
C14 C 0.0854(5) 0.1246(4) 0.5955(5) 0.0441(10) Uani 1 1 d . . .
H14A H 0.0110 0.0616 0.6293 0.053 Uiso 1 1 calc R . .
H14B H 0.1190 0.1186 0.6721 0.053 Uiso 1 1 calc R . .
C15 C 0.2215(6) 0.9426(5) 0.0049(5) 0.0605(14) Uani 1 1 d . . .
H15A H 0.1867 0.8967 -0.0385 0.091 Uiso 1 1 calc R . .
H15B H 0.2974 0.9974 -0.0587 0.091 Uiso 1 1 calc R . .
H15C H 0.1505 0.9967 0.0356 0.091 Uiso 1 1 calc R . .
C16 C 0.3660(5) 0.1808(5) 0.2869(5) 0.0476(11) Uani 1 1 d . . .
H16A H 0.4261 0.2562 0.2313 0.057 Uiso 1 1 calc R . .
H16B H 0.3037 0.1782 0.2349 0.057 Uiso 1 1 calc R . .
C17 C 0.3505(5) 0.5841(5) -0.0414(5) 0.0549(13) Uani 1 1 d . . .
H17A H 0.3922 0.6371 -0.0100 0.082 Uiso 1 1 calc R . .
H17B H 0.2987 0.6398 -0.1036 0.082 Uiso 1 1 calc R . .
H17C H 0.4205 0.5394 -0.0868 0.082 Uiso 1 1 calc R . .


_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 O7 2.303(3) . ?
Gd1 O2 2.312(3) . ?
Gd1 O3 2.324(3) 2_566 ?
Gd1 O8 2.355(3) . ?
Gd1 O1 2.447(3) . ?
Gd1 O11 2.477(3) . ?
Gd1 O5 2.505(3) . ?
Gd1 O1 2.512(3) 2_566 ?
Gd1 N11 2.907(4) . ?
Gd1 Ru1 3.3502(7) . ?
Gd1 Ru1 3.4183(12) 2_566 ?
Ru1 O3 1.961(3) . ?
Ru1 O2 1.974(3) . ?
Ru1 O6 2.030(3) . ?
Ru1 O4 2.035(3) . ?
Ru1 N9 2.090(3) . ?
Ru1 O1 2.124(3) . ?
Ru1 Gd1 3.4182(12) 2_566 ?
O1 C5 1.435(5) . ?
O1 Gd1 2.512(3) 2_566 ?
O2 C4 1.431(5) . ?
O3 C14 1.419(5) . ?
O3 Gd1 2.324(3) 2_566 ?
O4 C3 1.268(5) . ?
O5 N11 1.264(5) . ?
O6 C13 1.268(5) . ?
O7 C10 1.268(5) . ?
O8 C12 1.258(5) . ?
O10 N11 1.224(5) . ?
O11 N11 1.271(5) . ?
N9 C16 1.487(5) . ?
N9 C9 1.500(5) . ?
N9 C8 1.508(5) . ?
C1 C13 1.492(6) . ?
C2 C16 1.513(6) . ?
C3 C7 1.393(7) . ?
C3 C17 1.507(6) . ?
C4 C8 1.488(6) . ?
C6 C10 1.393(7) . ?
C6 C12 1.406(7) . ?
C7 C13 1.399(6) . ?
C9 C14 1.474(6) . ?
C10 C15 1.513(7) . ?
C11 C12 1.506(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd1 O2 120.23(11) . . ?
O7 Gd1 O3 77.13(10) . 2_566 ?
O2 Gd1 O3 148.22(9) . 2_566 ?
O7 Gd1 O8 72.99(11) . . ?
O2 Gd1 O8 73.82(10) . . ?
O3 Gd1 O8 137.81(10) 2_566 . ?
O7 Gd1 O1 85.92(10) . . ?
O2 Gd1 O1 73.32(9) . . ?
O3 Gd1 O1 82.45(9) 2_566 . ?
O8 Gd1 O1 123.57(10) . . ?
O7 Gd1 O11 131.90(10) . . ?
O2 Gd1 O11 85.51(10) . . ?
O3 Gd1 O11 102.36(10) 2_566 . ?
O8 Gd1 O11 77.52(10) . . ?
O1 Gd1 O11 142.15(9) . . ?
O7 Gd1 O5 84.06(11) . . ?
O2 Gd1 O5 130.69(9) . . ?
O3 Gd1 O5 73.66(10) 2_566 . ?
O8 Gd1 O5 74.23(10) . . ?
O1 Gd1 O5 155.60(9) . . ?
O11 Gd1 O5 51.41(10) . . ?
O7 Gd1 O1 140.89(10) . 2_566 ?
O2 Gd1 O1 80.42(9) . 2_566 ?
O3 Gd1 O1 71.39(9) 2_566 2_566 ?
O8 Gd1 O1 145.70(10) . 2_566 ?
O1 Gd1 O1 67.69(10) . 2_566 ?
O11 Gd1 O1 78.25(9) . 2_566 ?
O5 Gd1 O1 108.04(9) . 2_566 ?
O7 Gd1 N11 108.23(11) . . ?
O2 Gd1 N11 108.65(10) . . ?
O3 Gd1 N11 87.76(10) 2_566 . ?
O8 Gd1 N11 74.38(10) . . ?
O1 Gd1 N11 160.59(9) . . ?
O11 Gd1 N11 25.76(10) . . ?
O5 Gd1 N11 25.66(10) . . ?
O1 Gd1 N11 93.33(9) 2_566 . ?
O7 Gd1 Ru1 100.94(8) . . ?
O2 Gd1 Ru1 35.10(7) . . ?
O3 Gd1 Ru1 120.99(7) 2_566 . ?
O8 Gd1 Ru1 93.71(8) . . ?
O1 Gd1 Ru1 39.23(6) . . ?
O11 Gd1 Ru1 118.27(7) . . ?
O5 Gd1 Ru1 165.15(7) . . ?
O1 Gd1 Ru1 76.94(7) 2_566 . ?
N11 Gd1 Ru1 143.13(8) . . ?
O7 Gd1 Ru1 109.46(8) . 2_566 ?
O2 Gd1 Ru1 118.30(7) . 2_566 ?
O3 Gd1 Ru1 33.57(6) 2_566 2_566 ?
O8 Gd1 Ru1 159.94(7) . 2_566 ?
O1 Gd1 Ru1 76.37(6) . 2_566 ?
O11 Gd1 Ru1 87.21(7) . 2_566 ?
O5 Gd1 Ru1 86.11(8) . 2_566 ?
O1 Gd1 Ru1 38.27(6) 2_566 2_566 ?
N11 Gd1 Ru1 86.20(7) . 2_566 ?
Ru1 Gd1 Ru1 105.04(3) . 2_566 ?
O3 Ru1 O2 93.20(11) . . ?
O3 Ru1 O6 88.25(11) . . ?
O2 Ru1 O6 178.11(11) . . ?
O3 Ru1 O4 177.68(11) . . ?
O2 Ru1 O4 88.35(11) . . ?
O6 Ru1 O4 90.25(11) . . ?
O3 Ru1 N9 84.10(12) . . ?
O2 Ru1 N9 84.37(12) . . ?
O6 Ru1 N9 94.57(12) . . ?
O4 Ru1 N9 97.78(12) . . ?
O3 Ru1 O1 87.43(11) . . ?
O2 Ru1 O1 87.81(11) . . ?
O6 Ru1 O1 93.48(11) . . ?
O4 Ru1 O1 90.90(11) . . ?
N9 Ru1 O1 168.12(11) . . ?
O3 Ru1 Gd1 99.07(8) . . ?
O2 Ru1 Gd1 42.35(8) . . ?
O6 Ru1 Gd1 138.58(8) . . ?
O4 Ru1 Gd1 80.92(9) . . ?
N9 Ru1 Gd1 126.62(9) . . ?
O1 Ru1 Gd1 46.76(7) . . ?
O3 Ru1 Gd1 40.93(8) . 2_566 ?
O2 Ru1 Gd1 96.60(8) . 2_566 ?
O6 Ru1 Gd1 85.29(8) . 2_566 ?
O4 Ru1 Gd1 137.16(8) . 2_566 ?
N9 Ru1 Gd1 125.03(9) . 2_566 ?
O1 Ru1 Gd1 47.09(7) . 2_566 ?
Gd1 Ru1 Gd1 74.96(3) . 2_566 ?
C5 O1 Ru1 119.1(2) . . ?
C5 O1 Gd1 115.7(2) . . ?
Ru1 O1 Gd1 94.01(9) . . ?
C5 O1 Gd1 117.2(2) . 2_566 ?
Ru1 O1 Gd1 94.64(9) . 2_566 ?
Gd1 O1 Gd1 112.31(10) . 2_566 ?
C4 O2 Ru1 109.4(2) . . ?
C4 O2 Gd1 137.8(2) . . ?
Ru1 O2 Gd1 102.55(11) . . ?
C14 O3 Ru1 114.5(2) . . ?
C14 O3 Gd1 139.6(2) . 2_566 ?
Ru1 O3 Gd1 105.50(11) . 2_566 ?
C3 O4 Ru1 125.9(3) . . ?
N11 O5 Gd1 95.2(2) . . ?
C13 O6 Ru1 126.3(3) . . ?
C10 O7 Gd1 137.1(3) . . ?
C12 O8 Gd1 136.1(3) . . ?
N11 O11 Gd1 96.4(2) . . ?
C16 N9 C9 111.0(4) . . ?
C16 N9 C8 112.0(4) . . ?
C9 N9 C8 110.0(3) . . ?
C16 N9 Ru1 114.1(2) . . ?
C9 N9 Ru1 103.3(2) . . ?
C8 N9 Ru1 106.0(2) . . ?
O10 N11 O5 121.5(4) . . ?
O10 N11 O11 121.6(4) . . ?
O5 N11 O11 116.9(3) . . ?
O10 N11 Gd1 179.4(3) . . ?
O5 N11 Gd1 59.09(19) . . ?
O11 N11 Gd1 57.85(19) . . ?
O4 C3 C7 125.6(4) . . ?
O4 C3 C17 115.2(4) . . ?
C7 C3 C17 119.2(4) . . ?
O2 C4 C8 108.5(3) . . ?
C10 C6 C12 123.8(4) . . ?
C3 C7 C13 126.7(4) . . ?
C4 C8 N9 110.7(4) . . ?
C14 C9 N9 112.3(4) . . ?
O7 C10 C6 125.3(4) . . ?
O7 C10 C15 115.2(4) . . ?
C6 C10 C15 119.5(4) . . ?
O8 C12 C6 124.5(4) . . ?
O8 C12 C11 116.4(4) . . ?
C6 C12 C11 119.1(4) . . ?
O6 C13 C7 125.1(4) . . ?
O6 C13 C1 114.9(4) . . ?
C7 C13 C1 120.0(4) . . ?
O3 C14 C9 111.7(4) . . ?
N9 C16 C2 116.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.097
