# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1475185'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H78 Cl Dy N8 Ni2 O17.50'
_chemical_formula_weight         1566.72

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'
Ni Ni 0.3393 1.1124 '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      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                   13.256(6)
_cell_length_b                   15.998(7)
_cell_length_c                   17.783(8)
_cell_angle_alpha                71.046(7)
_cell_angle_beta                 88.592(7)
_cell_angle_gamma                68.988(6)
_cell_volume                     3312(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6018
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.796
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25758
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             13535
_reflns_number_gt                8094
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1068P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13535
_refine_ls_number_parameters     963
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.007
_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
Dy1 Dy 0.17765(3) 0.14668(3) 0.20530(2) 0.02640(15) Uani 1 1 d . . . . .
Ni1 Ni 0.18442(7) 0.14949(7) 0.02061(5) 0.0189(2) Uani 1 1 d . . . . .
Ni2 Ni 0.16200(7) 0.16564(8) 0.38290(5) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.2634(6) 0.2959(6) 0.0553(4) 0.0247(17) Uani 1 1 d . . . . .
C2 C 0.2513(6) 0.3627(6) 0.0945(4) 0.0253(18) Uani 1 1 d . . . . .
C3 C 0.3046(7) 0.4263(6) 0.0743(5) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.2947 0.4701 0.1002 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3743(7) 0.4223(7) 0.0131(5) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.4107 0.4643 -0.0013 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3893(7) 0.3586(7) -0.0251(6) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.4356 0.3577 -0.0653 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3350(6) 0.2925(6) -0.0045(4) 0.0248(17) Uani 1 1 d . . . . .
C7 C 0.3633(7) 0.2213(7) -0.0437(5) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.4189 0.2211 -0.0767 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3714(6) 0.0964(7) -0.0875(4) 0.0290(19) Uani 1 1 d . . . . .
H8A H 0.3710 0.0332 -0.0604 0.035 Uiso 1 1 calc R U . . .
H8B H 0.4463 0.0909 -0.0931 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3069(7) 0.1389(7) -0.1713(5) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.3112 0.2005 -0.1990 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3402 0.0976 -0.2019 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1639(7) 0.0696(7) -0.1547(5) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.2285 0.0143 -0.1508 0.047 Uiso 1 1 calc R U . . .
H10B H 0.1159 0.0813 -0.2004 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1062(7) 0.0485(7) -0.0777(4) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.0382 0.1015 -0.0834 0.040 Uiso 1 1 calc R U . . .
H11B H 0.0896 -0.0078 -0.0703 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2350(6) -0.0544(6) 0.0290(4) 0.0261(18) Uani 1 1 d . . . . .
H12 H 0.2279 -0.0982 0.0077 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3136(6) -0.0938(6) 0.1000(4) 0.0217(17) Uani 1 1 d . . . . .
C14 C 0.3726(7) -0.1926(6) 0.1269(5) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.3669 -0.2279 0.0958 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4387(6) -0.2387(6) 0.1985(5) 0.0310(19) Uani 1 1 d . . . . .
H15 H 0.4776 -0.3039 0.2149 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4466(7) -0.1859(6) 0.2463(5) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.4911 -0.2161 0.2944 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3886(6) -0.0898(6) 0.2218(4) 0.0264(19) Uani 1 1 d . . . . .
C18 C 0.3236(6) -0.0396(6) 0.1466(4) 0.0252(18) Uani 1 1 d . . . . .
C19 C 0.1126(8) 0.2426(8) -0.2024(5) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.0446 0.2367 -0.2134 0.061 Uiso 1 1 calc R U . . .
H19B H 0.1338 0.2747 -0.2529 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0950(7) 0.3040(7) -0.1468(5) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.1615 0.3137 -0.1386 0.041 Uiso 1 1 calc R U . . .
H20B H 0.0383 0.3658 -0.1723 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0402(7) 0.2792(6) -0.0644(5) 0.0289(19) Uani 1 1 d . . . . .
H21 H -0.0850 0.3230 -0.1103 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0937(6) 0.2444(6) 0.0039(4) 0.0271(18) Uani 1 1 d . . . . .
C23 C -0.2091(7) 0.2776(6) -0.0070(5) 0.032(2) Uani 1 1 d . . . . .
H23 H -0.2451 0.3149 -0.0578 0.039 Uiso 1 1 calc R U . . .
C24 C -0.2684(6) 0.2560(7) 0.0552(5) 0.031(2) Uani 1 1 d . . . . .
H24 H -0.3437 0.2775 0.0462 0.037 Uiso 1 1 calc R U . . .
C25 C -0.2162(7) 0.2013(7) 0.1329(5) 0.034(2) Uani 1 1 d . . . . .
H25 H -0.2567 0.1868 0.1753 0.041 Uiso 1 1 calc R U . . .
C26 C -0.1039(6) 0.1694(6) 0.1457(4) 0.0243(18) Uani 1 1 d . . . . .
C27 C -0.0402(6) 0.1873(6) 0.0813(4) 0.0230(17) Uani 1 1 d . . . . .
C28 C 0.1431(9) 0.4327(7) 0.1849(6) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.2013 0.4354 0.2139 0.066 Uiso 1 1 calc R U . . .
H28B H 0.0889 0.4232 0.2199 0.066 Uiso 1 1 calc R U . . .
H28C H 0.1113 0.4914 0.1412 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4581(7) -0.0625(8) 0.3310(4) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.4610 -0.1237 0.3654 0.061 Uiso 1 1 calc R U . . .
H29B H 0.4379 -0.0186 0.3599 0.061 Uiso 1 1 calc R U . . .
H29C H 0.5283 -0.0678 0.3128 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0973(8) 0.0898(8) 0.2870(5) 0.042(3) Uani 1 1 d . . . . .
H30A H -0.1552 0.1436 0.2928 0.063 Uiso 1 1 calc R U . . .
H30B H -0.0463 0.0592 0.3341 0.063 Uiso 1 1 calc R U . . .
H30C H -0.1264 0.0456 0.2799 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3448(6) 0.2153(6) 0.2949(4) 0.0246(18) Uani 1 1 d . . . . .
C32 C 0.4292(6) 0.1986(6) 0.2431(5) 0.0287(19) Uani 1 1 d . . . . .
C33 C 0.5099(7) 0.2339(7) 0.2389(5) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.5653 0.2184 0.2070 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5102(7) 0.2940(8) 0.2825(5) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.5663 0.3163 0.2809 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4249(8) 0.3185(8) 0.3275(5) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.4217 0.3607 0.3539 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3410(7) 0.2800(7) 0.3342(5) 0.031(2) Uani 1 1 d . . . . .
C37 C 0.2505(7) 0.3158(7) 0.3778(5) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.2499 0.3665 0.3929 0.042 Uiso 1 1 calc R U . . .
C38 C 0.0902(7) 0.3424(7) 0.4399(5) 0.037(2) Uani 1 1 d . . . . .
H38A H 0.0190 0.3437 0.4265 0.045 Uiso 1 1 calc R U . . .
H38B H 0.0871 0.4074 0.4227 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1214(8) 0.2952(8) 0.5329(5) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.1878 0.3021 0.5465 0.052 Uiso 1 1 calc R U . . .
H39B H 0.0644 0.3286 0.5596 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0444(7) 0.1678(7) 0.5786(4) 0.032(2) Uani 1 1 d . . . . .
H40A H -0.0199 0.2254 0.5674 0.039 Uiso 1 1 calc R U . . .
H40B H 0.0506 0.1310 0.6348 0.039 Uiso 1 1 calc R U . . .
C41 C 0.0311(7) 0.1089(7) 0.5274(4) 0.0290(19) Uani 1 1 d . . . . .
H41A H 0.0929 0.0493 0.5405 0.035 Uiso 1 1 calc R U . . .
H41B H -0.0341 0.0946 0.5387 0.035 Uiso 1 1 calc R U . . .
C42 C -0.0766(6) 0.2187(7) 0.4098(5) 0.032(2) Uani 1 1 d . . . . .
H42 H -0.1310 0.2134 0.4430 0.038 Uiso 1 1 calc R U . . .
C43 C -0.1122(6) 0.2861(7) 0.3278(5) 0.033(2) Uani 1 1 d . . . . .
C44 C -0.2220(7) 0.3447(8) 0.3119(5) 0.050(3) Uani 1 1 d . . . . .
H44 H -0.2664 0.3422 0.3532 0.060 Uiso 1 1 calc R U . . .
C45 C -0.2661(7) 0.4067(8) 0.2349(5) 0.045(3) Uani 1 1 d . . . . .
H45 H -0.3387 0.4472 0.2253 0.054 Uiso 1 1 calc R U . . .
C46 C -0.2001(7) 0.4077(7) 0.1723(5) 0.038(2) Uani 1 1 d . . . . .
H46 H -0.2292 0.4475 0.1204 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0919(6) 0.3493(6) 0.1877(4) 0.0282(19) Uani 1 1 d . . . . .
C48 C -0.0446(6) 0.2891(6) 0.2661(4) 0.0244(17) Uani 1 1 d . . . . .
C49 C 0.2434(8) 0.1244(8) 0.5971(5) 0.043(3) Uani 1 1 d . . . . .
H49A H 0.2361 0.0668 0.6328 0.052 Uiso 1 1 calc R U . . .
H49B H 0.2753 0.1494 0.6291 0.052 Uiso 1 1 calc R U . . .
C50 C 0.3208(7) 0.0988(7) 0.5357(5) 0.035(2) Uani 1 1 d . . . . .
H50A H 0.3365 0.1542 0.5049 0.042 Uiso 1 1 calc R U . . .
H50B H 0.3886 0.0492 0.5637 0.042 Uiso 1 1 calc R U . . .
C51 C 0.3044(6) -0.0239(7) 0.4992(4) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.3528 -0.0598 0.5451 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2729(6) -0.0793(6) 0.4586(4) 0.0261(18) Uani 1 1 d . . . . .
C53 C 0.3116(7) -0.1777(7) 0.4939(5) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.3485 -0.2058 0.5449 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2962(7) -0.2352(7) 0.4544(5) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.3223 -0.3008 0.4794 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2417(7) -0.1943(6) 0.3772(5) 0.033(2) Uani 1 1 d . . . . .
H55 H 0.2317 -0.2322 0.3502 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2031(6) -0.0967(6) 0.3421(4) 0.0254(18) Uani 1 1 d . . . . .
C57 C 0.2152(6) -0.0348(6) 0.3806(4) 0.0234(17) Uani 1 1 d . . . . .
C58 C -0.0510(8) 0.4139(7) 0.0542(5) 0.038(2) Uani 1 1 d . . . . .
H58A H -0.1157 0.4145 0.0304 0.057 Uiso 1 1 calc R U . . .
H58B H 0.0064 0.4012 0.0206 0.057 Uiso 1 1 calc R U . . .
H58C H -0.0649 0.4746 0.0597 0.057 Uiso 1 1 calc R U . . .
C59 C 0.1218(8) -0.0992(8) 0.2235(6) 0.045(3) Uani 1 1 d . . . . .
H59A H 0.1849 -0.1502 0.2190 0.067 Uiso 1 1 calc R U . . .
H59B H 0.0873 -0.0574 0.1711 0.067 Uiso 1 1 calc R U . . .
H59C H 0.0720 -0.1248 0.2533 0.067 Uiso 1 1 calc R U . . .
C60 C 0.5021(7) 0.1126(8) 0.1519(5) 0.042(2) Uani 1 1 d . . . . .
H60A H 0.5146 0.1669 0.1164 0.062 Uiso 1 1 calc R U . . .
H60B H 0.4812 0.0809 0.1212 0.062 Uiso 1 1 calc R U . . .
H60C H 0.5674 0.0696 0.1862 0.062 Uiso 1 1 calc R U . . .
N1 N 0.3217(5) 0.1586(5) -0.0389(3) 0.0273(16) Uani 1 1 d . . . . .
N2 N 0.1938(5) 0.1499(6) -0.1672(4) 0.0305(17) Uani 1 1 d . . . . .
N3 N 0.0640(5) 0.2559(5) -0.0686(4) 0.0297(17) Uani 1 1 d . . . . .
N4 N 0.1744(5) 0.0336(5) -0.0077(4) 0.0293(17) Uani 1 1 d . . . . .
N5 N 0.1716(6) 0.2877(5) 0.3985(4) 0.0308(17) Uani 1 1 d . . . . .
N6 N 0.1375(6) 0.1927(6) 0.5625(4) 0.0333(18) Uani 1 1 d . . . . .
N7 N 0.0232(5) 0.1654(5) 0.4412(3) 0.0257(15) Uani 1 1 d . . . . .
N8 N 0.2752(5) 0.0658(6) 0.4805(4) 0.0293(17) Uani 1 1 d . . . . .
O1 O 0.1847(5) 0.3550(5) 0.1545(3) 0.0341(14) Uani 1 1 d . . . . .
O2 O 0.2078(4) 0.2372(4) 0.0784(3) 0.0218(11) Uani 1 1 d . . . . .
O3 O 0.0675(4) 0.1550(4) 0.0987(3) 0.0237(12) Uani 1 1 d . . . . .
O4 O -0.0425(4) 0.1215(5) 0.2177(3) 0.0337(15) Uani 1 1 d . . . . .
O5 O 0.2697(4) 0.0528(4) 0.1279(3) 0.0238(12) Uani 1 1 d . . . . .
O6 O 0.3804(4) -0.0290(4) 0.2643(3) 0.0288(13) Uani 1 1 d . . . . .
O7 O 0.4159(5) 0.1436(5) 0.2001(3) 0.0316(14) Uani 1 1 d . . . . .
O8 O 0.2733(4) 0.1758(4) 0.2980(3) 0.0276(13) Uani 1 1 d . . . . .
O9 O 0.0616(4) 0.2351(4) 0.2759(3) 0.0256(13) Uani 1 1 d . . . . .
O10 O -0.0199(5) 0.3418(4) 0.1307(3) 0.0329(14) Uani 1 1 d . . . . .
O11 O 0.1751(4) 0.0563(4) 0.3416(3) 0.0228(12) Uani 1 1 d . . . . .
O12 O 0.1538(5) -0.0470(4) 0.2642(3) 0.0317(14) Uani 1 1 d . . . . .
Cl1 Cl 0.1810(4) 0.6050(3) 0.3064(3) 0.0480(13) Uani 0.654(9) 1 d D U P A 1
O13 O 0.2825(8) 0.5367(8) 0.3500(7) 0.060(4) Uani 0.654(9) 1 d D U P A 1
O14 O 0.1252(10) 0.6667(8) 0.3497(7) 0.076(4) Uani 0.654(9) 1 d D U P A 1
O15 O 0.1137(10) 0.5550(9) 0.2947(8) 0.059(4) Uani 0.654(9) 1 d D U P A 1
O16 O 0.1996(12) 0.6626(10) 0.2298(6) 0.078(5) Uani 0.654(9) 1 d D U P A 1
O18 O 0.4194(13) 0.5510(10) 0.1807(9) 0.092(5) Uani 0.654(9) 1 d . U P A 1
Cl1' Cl 0.2322(8) 0.5986(6) 0.2721(6) 0.058(3) Uani 0.346(9) 1 d D U P A 2
O13' O 0.3181(15) 0.5790(16) 0.3310(12) 0.066(7) Uani 0.346(9) 1 d D U P A 2
O14' O 0.2782(16) 0.5692(14) 0.2068(9) 0.065(6) Uani 0.346(9) 1 d D U P A 2
O15' O 0.1641(19) 0.5461(16) 0.3088(14) 0.074(8) Uani 0.346(9) 1 d D U P A 2
O16' O 0.1681(18) 0.6992(10) 0.2444(15) 0.070(8) Uani 0.346(9) 1 d D U P A 2
C61 C 0.5933(9) 0.6594(9) 0.4670(6) 0.025(3) Uani 0.690(9) 1 d D U P B 3
H61A H 0.5755 0.7204 0.4730 0.037 Uiso 0.690(9) 1 calc R U P B 3
H61B H 0.5276 0.6504 0.4574 0.037 Uiso 0.690(9) 1 calc R U P B 3
H61C H 0.6345 0.6103 0.5149 0.037 Uiso 0.690(9) 1 calc R U P B 3
O17 O 0.6540(8) 0.6553(8) 0.4034(6) 0.061(3) Uani 0.690(9) 1 d D U P B 3
C62 C 0.6873(11) 0.5690(10) 0.3862(8) 0.059(3) Uani 0.690(9) 1 d D U P B 3
C63 C 0.5878(10) 0.5362(9) 0.3871(8) 0.045(3) Uani 0.690(9) 1 d D U P B 3
H63A H 0.6106 0.4780 0.3755 0.068 Uiso 0.690(9) 1 calc R U P B 3
H63B H 0.5618 0.5262 0.4390 0.068 Uiso 0.690(9) 1 calc R U P B 3
H63C H 0.5306 0.5846 0.3475 0.068 Uiso 0.690(9) 1 calc R U P B 3
C64 C 0.7776(11) 0.4901(10) 0.4491(8) 0.060(4) Uani 0.690(9) 1 d D U P B 3
H64A H 0.7991 0.4324 0.4367 0.090 Uiso 0.690(9) 1 calc R U P B 3
H64B H 0.8389 0.5086 0.4493 0.090 Uiso 0.690(9) 1 calc R U P B 3
H64C H 0.7514 0.4797 0.5009 0.090 Uiso 0.690(9) 1 calc R U P B 3
C65 C 0.7313(12) 0.5873(12) 0.3042(8) 0.064(4) Uani 0.690(9) 1 d D U P B 3
H65A H 0.7545 0.5302 0.2909 0.095 Uiso 0.690(9) 1 calc R U P B 3
H65B H 0.6751 0.6369 0.2644 0.095 Uiso 0.690(9) 1 calc R U P B 3
H65C H 0.7918 0.6065 0.3059 0.095 Uiso 0.690(9) 1 calc R U P B 3
C61' C 0.5328(18) 0.524(2) 0.3871(16) 0.033(5) Uani 0.310(9) 1 d D U P B 4
H61D H 0.5040 0.4781 0.3849 0.049 Uiso 0.310(9) 1 calc R U P B 4
H61E H 0.4855 0.5651 0.4132 0.049 Uiso 0.310(9) 1 calc R U P B 4
H61F H 0.5381 0.5621 0.3338 0.049 Uiso 0.310(9) 1 calc R U P B 4
O17' O 0.6343(16) 0.4789(15) 0.4291(13) 0.062(4) Uani 0.310(9) 1 d D U P B 4
C62' C 0.6884(17) 0.5370(17) 0.4380(13) 0.056(4) Uani 0.310(9) 1 d D U P B 4
C63' C 0.723(2) 0.587(2) 0.3571(14) 0.046(5) Uani 0.310(9) 1 d D U P B 4
H63D H 0.7596 0.6265 0.3650 0.069 Uiso 0.310(9) 1 calc R U P B 4
H63E H 0.7711 0.5406 0.3368 0.069 Uiso 0.310(9) 1 calc R U P B 4
H63F H 0.6597 0.6266 0.3195 0.069 Uiso 0.310(9) 1 calc R U P B 4
C64' C 0.7958(19) 0.473(2) 0.4952(18) 0.077(9) Uani 0.310(9) 1 d D U P B 4
H64D H 0.8333 0.5117 0.5017 0.116 Uiso 0.310(9) 1 calc R U P B 4
H64E H 0.7783 0.4400 0.5463 0.116 Uiso 0.310(9) 1 calc R U P B 4
H64F H 0.8414 0.4270 0.4727 0.116 Uiso 0.310(9) 1 calc R U P B 4
C65' C 0.618(2) 0.612(2) 0.4731(18) 0.058(6) Uani 0.310(9) 1 d D U P B 4
H65D H 0.6569 0.6506 0.4783 0.088 Uiso 0.310(9) 1 calc R U P B 4
H65E H 0.5520 0.6522 0.4381 0.088 Uiso 0.310(9) 1 calc R U P B 4
H65F H 0.5999 0.5813 0.5247 0.088 Uiso 0.310(9) 1 calc R U P B 4


_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 O9 2.333(5) . ?
Dy1 O8 2.360(5) . ?
Dy1 O3 2.361(5) . ?
Dy1 O5 2.364(5) . ?
Dy1 O2 2.366(5) . ?
Dy1 O11 2.392(5) . ?
Ni1 O3 2.054(5) . ?
Ni1 O5 2.061(5) . ?
Ni1 N3 2.093(7) . ?
Ni1 O2 2.095(5) . ?
Ni1 N1 2.109(7) . ?
Ni1 N4 2.120(7) . ?
Ni2 O11 2.058(6) . ?
Ni2 O9 2.078(5) . ?
Ni2 N7 2.090(6) . ?
Ni2 O8 2.094(5) . ?
Ni2 N8 2.104(7) . ?
Ni2 N5 2.107(7) . ?
C1 O2 1.350(9) . ?
C1 C6 1.411(11) . ?
C1 C2 1.417(12) . ?
C2 O1 1.370(10) . ?
C2 C3 1.389(12) . ?
C3 C4 1.412(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.432(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.456(12) . ?
C7 N1 1.286(12) . ?
C7 H7 0.9300 . ?
C8 N1 1.494(10) . ?
C8 C9 1.549(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.448(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.426(13) . ?
C10 C11 1.553(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N4 1.460(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.292(11) . ?
C12 C13 1.468(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(12) . ?
C13 C18 1.419(11) . ?
C14 C15 1.384(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(12) . ?
C16 H16 0.9300 . ?
C17 O6 1.388(10) . ?
C17 C18 1.428(10) . ?
C18 O5 1.319(10) . ?
C19 N2 1.426(12) . ?
C19 C20 1.566(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.483(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N3 1.302(10) . ?
C21 C22 1.445(11) . ?
C21 H21 0.9300 . ?
C22 C27 1.414(11) . ?
C22 C23 1.424(11) . ?
C23 C24 1.366(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(11) . ?
C25 H25 0.9300 . ?
C26 O4 1.362(9) . ?
C26 C27 1.423(10) . ?
C27 O3 1.337(9) . ?
C28 O1 1.440(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O6 1.417(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O4 1.456(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O8 1.306(10) . ?
C31 C36 1.412(12) . ?
C31 C32 1.437(11) . ?
C32 C33 1.368(12) . ?
C32 O7 1.394(10) . ?
C33 C34 1.418(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.437(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.456(12) . ?
C37 N5 1.282(11) . ?
C37 H37 0.9300 . ?
C38 N5 1.475(10) . ?
C38 C39 1.572(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N6 1.485(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N6 1.424(11) . ?
C40 C41 1.560(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N7 1.489(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N7 1.307(10) . ?
C42 C43 1.470(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(12) . ?
C43 C48 1.400(11) . ?
C44 C45 1.393(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(11) . ?
C46 H46 0.9300 . ?
C47 O10 1.380(9) . ?
C47 C48 1.415(10) . ?
C48 O9 1.341(9) . ?
C49 N6 1.431(12) . ?
C49 C50 1.532(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N8 1.483(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N8 1.272(12) . ?
C51 C52 1.476(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(13) . ?
C52 C57 1.427(10) . ?
C53 C54 1.393(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.401(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(12) . ?
C55 H55 0.9300 . ?
C56 O12 1.390(9) . ?
C56 C57 1.426(12) . ?
C57 O11 1.302(10) . ?
C58 O10 1.421(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O12 1.435(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O7 1.452(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Cl1 O13 1.433(9) . ?
Cl1 O14 1.434(9) . ?
Cl1 O16 1.448(10) . ?
Cl1 O15 1.452(10) . ?
Cl1' O14' 1.435(13) . ?
Cl1' O13' 1.442(12) . ?
Cl1' O16' 1.443(12) . ?
Cl1' O15' 1.451(13) . ?
C61 O17 1.377(12) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O17 C62 1.423(14) . ?
C62 C64 1.531(14) . ?
C62 C65 1.535(15) . ?
C62 C63 1.581(15) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C61' O17' 1.375(17) . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
O17' C62' 1.408(17) . ?
C62' C65' 1.541(18) . ?
C62' C63' 1.552(18) . ?
C62' C64' 1.569(17) . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9600 . ?
C63' H63F 0.9600 . ?
C64' H64D 0.9600 . ?
C64' H64E 0.9600 . ?
C64' H64F 0.9600 . ?
C65' H65D 0.9600 . ?
C65' H65E 0.9600 . ?
C65' H65F 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
O9 Dy1 O8 67.70(18) . . ?
O9 Dy1 O3 106.32(18) . . ?
O8 Dy1 O3 167.14(19) . . ?
O9 Dy1 O5 170.49(19) . . ?
O8 Dy1 O5 121.42(18) . . ?
O3 Dy1 O5 65.34(18) . . ?
O9 Dy1 O2 115.14(19) . . ?
O8 Dy1 O2 104.89(19) . . ?
O3 Dy1 O2 66.61(18) . . ?
O5 Dy1 O2 66.74(19) . . ?
O9 Dy1 O11 66.07(19) . . ?
O8 Dy1 O11 66.1(2) . . ?
O3 Dy1 O11 122.95(19) . . ?
O5 Dy1 O11 113.82(19) . . ?
O2 Dy1 O11 170.18(17) . . ?
O3 Ni1 O5 76.6(2) . . ?
O3 Ni1 N3 88.0(2) . . ?
O5 Ni1 N3 164.4(2) . . ?
O3 Ni1 O2 77.4(2) . . ?
O5 Ni1 O2 77.5(2) . . ?
N3 Ni1 O2 97.3(2) . . ?
O3 Ni1 N1 164.0(2) . . ?
O5 Ni1 N1 96.1(2) . . ?
N3 Ni1 N1 98.3(3) . . ?
O2 Ni1 N1 87.2(2) . . ?
O3 Ni1 N4 96.1(2) . . ?
O5 Ni1 N4 87.8(2) . . ?
N3 Ni1 N4 96.0(3) . . ?
O2 Ni1 N4 165.0(2) . . ?
N1 Ni1 N4 97.8(3) . . ?
O11 Ni2 O9 77.1(2) . . ?
O11 Ni2 N7 96.3(2) . . ?
O9 Ni2 N7 87.8(2) . . ?
O11 Ni2 O8 77.2(2) . . ?
O9 Ni2 O8 77.6(2) . . ?
N7 Ni2 O8 165.0(2) . . ?
O11 Ni2 N8 88.5(3) . . ?
O9 Ni2 N8 165.4(3) . . ?
N7 Ni2 N8 96.3(3) . . ?
O8 Ni2 N8 97.0(2) . . ?
O11 Ni2 N5 164.5(2) . . ?
O9 Ni2 N5 97.0(3) . . ?
N7 Ni2 N5 97.8(3) . . ?
O8 Ni2 N5 87.5(3) . . ?
N8 Ni2 N5 96.4(3) . . ?
O2 C1 C6 123.3(7) . . ?
O2 C1 C2 118.5(7) . . ?
C6 C1 C2 118.2(7) . . ?
O1 C2 C3 125.0(8) . . ?
O1 C2 C1 112.6(7) . . ?
C3 C2 C1 122.4(8) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.9(8) . . ?
C1 C6 C7 123.9(8) . . ?
C5 C6 C7 117.1(7) . . ?
N1 C7 C6 128.7(8) . . ?
N1 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
N1 C8 C9 110.2(6) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C8 112.5(6) . . ?
N2 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 111.9(7) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 111.1(7) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 C13 128.2(8) . . ?
N4 C12 H12 115.9 . . ?
C13 C12 H12 115.9 . . ?
C14 C13 C18 119.3(7) . . ?
C14 C13 C12 117.1(7) . . ?
C18 C13 C12 123.3(7) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 119.4(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 O6 127.1(7) . . ?
C16 C17 C18 122.0(7) . . ?
O6 C17 C18 110.8(7) . . ?
O5 C18 C13 124.1(7) . . ?
O5 C18 C17 118.1(7) . . ?
C13 C18 C17 117.6(8) . . ?
N2 C19 C20 112.1(7) . . ?
N2 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 C19 110.5(8) . . ?
N3 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 127.1(7) . . ?
N3 C21 H21 116.5 . . ?
C22 C21 H21 116.5 . . ?
C27 C22 C23 118.5(7) . . ?
C27 C22 C21 124.4(7) . . ?
C23 C22 C21 116.8(7) . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O4 C26 C25 126.3(7) . . ?
O4 C26 C27 112.4(6) . . ?
C25 C26 C27 121.2(7) . . ?
O3 C27 C22 123.5(7) . . ?
O3 C27 C26 117.5(6) . . ?
C22 C27 C26 118.8(7) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C36 124.7(7) . . ?
O8 C31 C32 118.6(7) . . ?
C36 C31 C32 116.5(8) . . ?
C33 C32 O7 126.7(7) . . ?
C33 C32 C31 122.3(8) . . ?
O7 C32 C31 111.0(7) . . ?
C32 C33 C34 121.0(8) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 118.3(9) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 121.3(9) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.2(8) . . ?
C31 C36 C37 122.6(8) . . ?
C35 C36 C37 117.1(8) . . ?
N5 C37 C36 129.5(8) . . ?
N5 C37 H37 115.3 . . ?
C36 C37 H37 115.3 . . ?
N5 C38 C39 109.8(7) . . ?
N5 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
N5 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N6 C39 C38 112.7(7) . . ?
N6 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
N6 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N6 C40 C41 112.0(6) . . ?
N6 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
N6 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
N7 C41 C40 108.8(7) . . ?
N7 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
N7 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N7 C42 C43 127.0(7) . . ?
N7 C42 H42 116.5 . . ?
C43 C42 H42 116.5 . . ?
C44 C43 C48 120.1(7) . . ?
C44 C43 C42 116.1(7) . . ?
C48 C43 C42 123.7(7) . . ?
C45 C44 C43 120.9(8) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.4(8) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.7(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 O10 125.0(7) . . ?
C46 C47 C48 121.6(7) . . ?
O10 C47 C48 113.4(6) . . ?
O9 C48 C43 124.1(7) . . ?
O9 C48 C47 117.7(6) . . ?
C43 C48 C47 118.1(7) . . ?
N6 C49 C50 114.0(7) . . ?
N6 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
N6 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
N8 C50 C49 112.6(7) . . ?
N8 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
N8 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
N8 C51 C52 129.5(7) . . ?
N8 C51 H51 115.2 . . ?
C52 C51 H51 115.2 . . ?
C53 C52 C57 120.1(8) . . ?
C53 C52 C51 118.4(7) . . ?
C57 C52 C51 121.1(8) . . ?
C52 C53 C54 121.4(8) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 120.2(8) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C55 C56 O12 124.7(7) . . ?
C55 C56 C57 123.3(7) . . ?
O12 C56 C57 111.9(7) . . ?
O11 C57 C56 117.9(7) . . ?
O11 C57 C52 125.7(7) . . ?
C56 C57 C52 116.4(8) . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O12 C59 H59A 109.5 . . ?
O12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 N1 C8 114.2(7) . . ?
C7 N1 Ni1 125.1(6) . . ?
C8 N1 Ni1 120.4(6) . . ?
C19 N2 C10 118.3(8) . . ?
C19 N2 C9 118.5(9) . . ?
C10 N2 C9 119.7(7) . . ?
C21 N3 C20 114.9(7) . . ?
C21 N3 Ni1 125.0(6) . . ?
C20 N3 Ni1 119.8(5) . . ?
C12 N4 C11 114.0(7) . . ?
C12 N4 Ni1 124.0(6) . . ?
C11 N4 Ni1 121.5(6) . . ?
C37 N5 C38 115.8(8) . . ?
C37 N5 Ni2 123.1(6) . . ?
C38 N5 Ni2 121.0(6) . . ?
C40 N6 C49 120.3(8) . . ?
C40 N6 C39 118.3(8) . . ?
C49 N6 C39 118.5(8) . . ?
C42 N7 C41 113.2(6) . . ?
C42 N7 Ni2 125.1(5) . . ?
C41 N7 Ni2 121.5(5) . . ?
C51 N8 C50 115.9(7) . . ?
C51 N8 Ni2 124.1(5) . . ?
C50 N8 Ni2 119.9(6) . . ?
C2 O1 C28 118.0(7) . . ?
C1 O2 Ni1 128.0(5) . . ?
C1 O2 Dy1 132.8(4) . . ?
Ni1 O2 Dy1 94.1(2) . . ?
C27 O3 Ni1 127.7(4) . . ?
C27 O3 Dy1 132.9(4) . . ?
Ni1 O3 Dy1 95.3(2) . . ?
C26 O4 C30 117.3(6) . . ?
C18 O5 Ni1 128.5(4) . . ?
C18 O5 Dy1 132.0(4) . . ?
Ni1 O5 Dy1 95.0(2) . . ?
C17 O6 C29 117.3(6) . . ?
C32 O7 C60 116.8(7) . . ?
C31 O8 Ni2 126.4(5) . . ?
C31 O8 Dy1 136.0(5) . . ?
Ni2 O8 Dy1 94.1(2) . . ?
C48 O9 Ni2 126.7(4) . . ?
C48 O9 Dy1 135.0(5) . . ?
Ni2 O9 Dy1 95.3(2) . . ?
C47 O10 C58 117.7(7) . . ?
C57 O11 Ni2 128.2(5) . . ?
C57 O11 Dy1 131.7(5) . . ?
Ni2 O11 Dy1 94.1(2) . . ?
C56 O12 C59 117.0(7) . . ?
O13 Cl1 O14 110.6(7) . . ?
O13 Cl1 O16 110.0(8) . . ?
O14 Cl1 O16 108.5(7) . . ?
O13 Cl1 O15 108.9(7) . . ?
O14 Cl1 O15 108.9(7) . . ?
O16 Cl1 O15 110.0(7) . . ?
O14' Cl1' O13' 109.6(10) . . ?
O14' Cl1' O16' 110.5(10) . . ?
O13' Cl1' O16' 108.9(10) . . ?
O14' Cl1' O15' 109.4(10) . . ?
O13' Cl1' O15' 109.0(10) . . ?
O16' Cl1' O15' 109.5(10) . . ?
O17 C61 H61A 109.5 . . ?
O17 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O17 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 O17 C62 116.6(11) . . ?
O17 C62 C64 110.5(10) . . ?
O17 C62 C65 107.6(11) . . ?
C64 C62 C65 109.0(11) . . ?
O17 C62 C63 109.7(10) . . ?
C64 C62 C63 108.3(11) . . ?
C65 C62 C63 111.7(10) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O17' C61' H61D 109.5 . . ?
O17' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
O17' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C61' O17' C62' 116.8(17) . . ?
O17' C62' C65' 111.7(14) . . ?
O17' C62' C63' 111.4(14) . . ?
C65' C62' C63' 109.2(14) . . ?
O17' C62' C64' 108.8(14) . . ?
C65' C62' C64' 109.1(13) . . ?
C63' C62' C64' 106.5(13) . . ?
C62' C63' H63D 109.5 . . ?
C62' C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C62' C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C62' C64' H64D 109.5 . . ?
C62' C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C62' C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C62' C65' H65D 109.5 . . ?
C62' C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C62' C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?

_refine_diff_density_max         2.585
_refine_diff_density_min         -2.343
_refine_diff_density_rms         0.208

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1475186'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 N9 Ni2 O16 Tb'
_chemical_formula_weight         1447.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Tb Tb -0.1723 4.1537 '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                   13.2669(7)
_cell_length_b                   15.1167(7)
_cell_length_c                   17.6076(10)
_cell_angle_alpha                73.3906(17)
_cell_angle_beta                 89.3892(19)
_cell_angle_gamma                66.6355(16)
_cell_volume                     3085.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3918
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.813
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23779
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             11009
_reflns_number_gt                8666
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0700P)²+1.8800P] 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         11009
_refine_ls_number_parameters     799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.8347(3) -0.0493(3) 0.6547(2) 0.0175(8) Uani 1 1 d . . . . .
C2 C 0.9000(3) -0.1019(3) 0.7298(2) 0.0184(8) Uani 1 1 d . . . . .
C3 C 0.9614(3) -0.2039(3) 0.7530(3) 0.0241(9) Uani 1 1 d . . . . .
H3 H 1.0074 -0.2365 0.8026 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9567(4) -0.2603(3) 0.7037(3) 0.0288(10) Uani 1 1 d . . . . .
H4 H 0.9997 -0.3313 0.7193 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8889(3) -0.2118(3) 0.6323(3) 0.0235(9) Uani 1 1 d . . . . .
H5 H 0.8830 -0.2508 0.6001 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8288(3) -0.1070(3) 0.6060(2) 0.0175(8) Uani 1 1 d . . . . .
C7 C 0.7525(3) -0.0668(3) 0.5347(2) 0.0188(9) Uani 1 1 d . . . . .
H7 H 0.7477 -0.1154 0.5124 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6230(3) 0.0401(3) 0.4251(2) 0.0216(9) Uani 1 1 d . . . . .
H8A H 0.5507 0.0984 0.4177 0.026 Uiso 1 1 calc R U . . .
H8B H 0.6091 -0.0212 0.4318 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6826(4) 0.0581(3) 0.3514(3) 0.0279(10) Uani 1 1 d . . . . .
H9A H 0.7531 -0.0019 0.3581 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6366 0.0653 0.3042 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8183(3) 0.1362(3) 0.3348(2) 0.0254(10) Uani 1 1 d . . . . .
H10A H 0.8183 0.2034 0.3084 0.031 Uiso 1 1 calc R U . . .
H10B H 0.8569 0.0910 0.3029 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8805(3) 0.0935(3) 0.4182(2) 0.0216(9) Uani 1 1 d . . . . .
H11A H 0.8827 0.0253 0.4442 0.026 Uiso 1 1 calc R U . . .
H11B H 0.9576 0.0868 0.4144 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8590(3) 0.2302(3) 0.4612(3) 0.0238(9) Uani 1 1 d . . . . .
H12 H 0.9109 0.2337 0.4241 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8284(3) 0.3059(3) 0.5032(3) 0.0227(9) Uani 1 1 d . . . . .
C14 C 0.8781(4) 0.3746(3) 0.4853(3) 0.0258(10) Uani 1 1 d . . . . .
H14 H 0.9221 0.3759 0.4424 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8643(4) 0.4399(4) 0.5287(3) 0.0334(11) Uani 1 1 d . . . . .
H15 H 0.8960 0.4879 0.5144 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8038(4) 0.4363(3) 0.5939(3) 0.0248(10) Uani 1 1 d . . . . .
H16 H 0.7954 0.4804 0.6248 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7560(3) 0.3673(3) 0.6130(2) 0.0191(9) Uani 1 1 d . . . . .
C18 C 0.7634(3) 0.3041(3) 0.5664(2) 0.0189(8) Uani 1 1 d . . . . .
C19 C 0.6174(4) 0.2454(4) 0.3028(3) 0.0320(11) Uani 1 1 d . . . . .
H19A H 0.5488 0.2381 0.2908 0.038 Uiso 1 1 calc R U . . .
H19B H 0.6370 0.2799 0.2519 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5954(4) 0.3104(3) 0.3576(2) 0.0254(9) Uani 1 1 d . . . . .
H20A H 0.6619 0.3224 0.3662 0.030 Uiso 1 1 calc R U . . .
H20B H 0.5338 0.3768 0.3316 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4637(3) 0.2848(3) 0.4393(3) 0.0215(9) Uani 1 1 d . . . . .
H21 H 0.4170 0.3278 0.3911 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4085(3) 0.2540(3) 0.5055(2) 0.0189(9) Uani 1 1 d . . . . .
C23 C 0.2932(3) 0.2878(3) 0.4920(3) 0.0237(9) Uani 1 1 d . . . . .
H23 H 0.2571 0.3220 0.4391 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2316(3) 0.2724(3) 0.5537(3) 0.0262(10) Uani 1 1 d . . . . .
H24 H 0.1543 0.2929 0.5428 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2827(4) 0.2261(3) 0.6329(3) 0.0270(10) Uani 1 1 d . . . . .
H25 H 0.2398 0.2187 0.6759 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3950(3) 0.1921(3) 0.6472(2) 0.0190(9) Uani 1 1 d . . . . .
C27 C 0.4624(3) 0.2018(3) 0.5838(2) 0.0189(9) Uani 1 1 d . . . . .
C28 C 0.9671(4) -0.0778(4) 0.8445(3) 0.0345(11) Uani 1 1 d . . . . .
H28A H 0.9541 -0.1326 0.8828 0.052 Uiso 1 1 calc R U . . .
H28B H 0.9563 -0.0239 0.8683 0.052 Uiso 1 1 calc R U . . .
H28C H 1.0429 -0.1042 0.8309 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6705(4) 0.4226(3) 0.7218(3) 0.0311(11) Uani 1 1 d . . . . .
H29A H 0.7372 0.4271 0.7403 0.047 Uiso 1 1 calc R U . . .
H29B H 0.6347 0.4005 0.7680 0.047 Uiso 1 1 calc R U . . .
H29C H 0.6194 0.4893 0.6873 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4027(4) 0.1202(4) 0.7879(3) 0.0338(11) Uani 1 1 d . . . . .
H30A H 0.3432 0.1805 0.7949 0.051 Uiso 1 1 calc R U . . .
H30B H 0.4568 0.0857 0.8357 0.051 Uiso 1 1 calc R U . . .
H30C H 0.3718 0.0743 0.7794 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7109(3) -0.0479(3) 0.8733(2) 0.0155(8) Uani 1 1 d . . . . .
C32 C 0.6928(3) -0.1011(3) 0.8244(2) 0.0179(8) Uani 1 1 d . . . . .
C33 C 0.7257(3) -0.2057(3) 0.8514(3) 0.0228(9) Uani 1 1 d . . . . .
H33 H 0.7100 -0.2397 0.8184 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7820(3) -0.2593(3) 0.9277(3) 0.0250(10) Uani 1 1 d . . . . .
H34 H 0.8060 -0.3308 0.9464 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8032(3) -0.2117(3) 0.9756(3) 0.0235(9) Uani 1 1 d . . . . .
H35 H 0.8421 -0.2499 1.0273 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7673(3) -0.1037(3) 0.9490(2) 0.0203(9) Uani 1 1 d . . . . .
C37 C 0.8037(3) -0.0617(3) 1.0024(2) 0.0203(9) Uani 1 1 d . . . . .
H37 H 0.8487 -0.1092 1.0501 0.024 Uiso 1 1 calc R U . . .
C38 C 0.8362(3) 0.0478(3) 1.0591(2) 0.0230(9) Uani 1 1 d . . . . .
H38A H 0.8554 0.1065 1.0375 0.028 Uiso 1 1 calc R U . . .
H38B H 0.9054 -0.0128 1.0832 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7589(4) 0.0668(3) 1.1226(3) 0.0291(10) Uani 1 1 d . . . . .
H39A H 0.7425 0.0066 1.1450 0.035 Uiso 1 1 calc R U . . .
H39B H 0.7973 0.0747 1.1664 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6556(4) 0.2542(3) 1.0774(3) 0.0329(11) Uani 1 1 d . . . . .
H40A H 0.7307 0.2472 1.0924 0.039 Uiso 1 1 calc R U . . .
H40B H 0.6049 0.2904 1.1108 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6194(4) 0.3172(3) 0.9901(3) 0.0294(10) Uani 1 1 d . . . . .
H41A H 0.5426 0.3278 0.9756 0.035 Uiso 1 1 calc R U . . .
H41B H 0.6203 0.3843 0.9824 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7745(4) 0.2905(3) 0.9248(3) 0.0250(10) Uani 1 1 d . . . . .
H42 H 0.7810 0.3341 0.9521 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8605(3) 0.2581(3) 0.8736(3) 0.0219(9) Uani 1 1 d . . . . .
C44 C 0.9448(4) 0.2958(3) 0.8677(3) 0.0296(10) Uani 1 1 d . . . . .
H44 H 0.9484 0.3322 0.9028 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0183(4) 0.2819(4) 0.8152(3) 0.0321(11) Uani 1 1 d . . . . .
H45 H 1.0737 0.3072 0.8138 0.039 Uiso 1 1 calc R U . . .
C46 C 1.0131(4) 0.2292(3) 0.7614(3) 0.0291(10) Uani 1 1 d . . . . .
H46 H 1.0653 0.2184 0.7239 0.035 Uiso 1 1 calc R U . . .
C47 C 0.9323(3) 0.1941(3) 0.7638(2) 0.0195(9) Uani 1 1 d . . . . .
C48 C 0.8561(3) 0.2042(3) 0.8207(2) 0.0163(8) Uani 1 1 d . . . . .
C49 C 0.5540(4) 0.1438(4) 1.0997(3) 0.0282(10) Uani 1 1 d . . . . .
H49A H 0.4931 0.2109 1.0931 0.034 Uiso 1 1 calc R U . . .
H49B H 0.5555 0.0989 1.1535 0.034 Uiso 1 1 calc R U . . .
C50 C 0.5314(4) 0.1000(3) 1.0368(2) 0.0250(9) Uani 1 1 d . . . . .
H50A H 0.5901 0.0312 1.0452 0.030 Uiso 1 1 calc R U . . .
H50B H 0.4599 0.0940 1.0431 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4329(4) 0.2347(3) 0.9262(3) 0.0265(10) Uani 1 1 d . . . . .
H51 H 0.3772 0.2383 0.9610 0.032 Uiso 1 1 calc R U . . .
C52 C 0.3969(3) 0.3104(3) 0.8487(2) 0.0209(9) Uani 1 1 d . . . . .
C53 C 0.2839(4) 0.3814(4) 0.8330(3) 0.0349(11) Uani 1 1 d . . . . .
H53 H 0.2380 0.3841 0.8748 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2423(4) 0.4453(4) 0.7577(3) 0.0420(13) Uani 1 1 d . . . . .
H54 H 0.1675 0.4934 0.7480 0.050 Uiso 1 1 calc R U . . .
C55 C 0.3058(4) 0.4422(4) 0.6950(3) 0.0332(11) Uani 1 1 d . . . . .
H55 H 0.2752 0.4875 0.6430 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4161(3) 0.3712(3) 0.7094(2) 0.0210(9) Uani 1 1 d . . . . .
C57 C 0.4642(3) 0.3076(3) 0.7861(2) 0.0196(9) Uani 1 1 d . . . . .
C58 C 0.6054(4) -0.0816(4) 0.6985(3) 0.0271(10) Uani 1 1 d . . . . .
H58A H 0.6681 -0.1363 0.6872 0.041 Uiso 1 1 calc R U . . .
H58B H 0.5676 -0.0285 0.6483 0.041 Uiso 1 1 calc R U . . .
H58C H 0.5537 -0.1085 0.7252 0.041 Uiso 1 1 calc R U . . .
C59 C 0.9916(4) 0.1221(4) 0.6584(3) 0.0369(12) Uani 1 1 d . . . . .
H59A H 0.9993 0.1827 0.6250 0.055 Uiso 1 1 calc R U . . .
H59B H 0.9675 0.0913 0.6244 0.055 Uiso 1 1 calc R U . . .
H59C H 1.0630 0.0735 0.6891 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4562(4) 0.4254(3) 0.5748(3) 0.0318(11) Uani 1 1 d . . . . .
H60A H 0.3860 0.4311 0.5520 0.048 Uiso 1 1 calc R U . . .
H60B H 0.5137 0.4029 0.5406 0.048 Uiso 1 1 calc R U . . .
H60C H 0.4478 0.4915 0.5781 0.048 Uiso 1 1 calc R U . . .
N10 N 0.6890(3) 0.0273(3) 0.4967(2) 0.0203(7) Uani 1 1 d . . . . .
N11 N 0.7053(3) 0.1459(3) 0.3368(2) 0.0245(8) Uani 1 1 d . . . . .
N12 N 0.8264(3) 0.1603(2) 0.46701(19) 0.0174(7) Uani 1 1 d . . . . .
N13 N 0.5670(3) 0.2625(2) 0.43598(19) 0.0195(7) Uani 1 1 d . . . . .
N14 N 0.7826(3) 0.0320(2) 0.9934(2) 0.0193(7) Uani 1 1 d . . . . .
N15 N 0.6566(3) 0.1544(3) 1.0941(2) 0.0284(9) Uani 1 1 d . . . . .
N16 N 0.6922(3) 0.2674(2) 0.93711(19) 0.0192(7) Uani 1 1 d . . . . .
N17 N 0.5279(3) 0.1639(2) 0.9552(2) 0.0186(7) Uani 1 1 d . . . . .
Ni1 Ni 0.69158(4) 0.15093(3) 0.52703(3) 0.01439(12) Uani 1 1 d . . . . .
Ni2 Ni 0.67128(4) 0.15404(4) 0.90183(3) 0.01484(12) Uani 1 1 d . . . . .
O1 O 0.8913(2) -0.0382(2) 0.77400(16) 0.0250(7) Uani 1 1 d . . . . .
O2 O 0.7795(2) 0.05055(19) 0.63547(16) 0.0182(6) Uani 1 1 d . . . . .
O3 O 0.7118(2) 0.24271(19) 0.58712(16) 0.0187(6) Uani 1 1 d . . . . .
O4 O 0.7001(2) 0.3505(2) 0.67762(16) 0.0216(6) Uani 1 1 d . . . . .
O5 O 0.5706(2) 0.1643(2) 0.60311(16) 0.0182(6) Uani 1 1 d . . . . .
O6 O 0.4560(2) 0.1497(2) 0.72020(16) 0.0232(6) Uani 1 1 d . . . . .
O7 O 0.6447(2) -0.0397(2) 0.74959(17) 0.0248(7) Uani 1 1 d . . . . .
O8 O 0.6760(2) 0.05149(19) 0.84318(16) 0.0187(6) Uani 1 1 d . . . . .
O9 O 0.7832(2) 0.16464(19) 0.82046(16) 0.0181(6) Uani 1 1 d . . . . .
O10 O 0.9120(2) 0.1494(2) 0.71157(17) 0.0232(6) Uani 1 1 d . . . . .
O11 O 0.5701(2) 0.24428(19) 0.79641(15) 0.0173(6) Uani 1 1 d . . . . .
O12 O 0.4870(2) 0.3536(2) 0.65271(16) 0.0217(6) Uani 1 1 d . . . . .
N9 N 0.2032(5) 0.4115(4) 0.2466(3) 0.0565(13) Uani 1 1 d . . . . .
O13 O 0.3015(4) 0.3654(3) 0.2759(2) 0.0611(12) Uani 1 1 d . . . . .
O14 O 0.1836(5) 0.4400(4) 0.1710(3) 0.0800(15) Uani 1 1 d . . . . .
O15 O 0.1250(4) 0.4459(3) 0.2867(3) 0.0727(13) Uani 1 1 d . . . . .
O1W O 0.5833(7) 0.4676(6) 0.1549(5) 0.017 Uani 0.3 1 d . . P . .
H1WA H 0.5343 0.4602 0.1298 0.021 Uiso 0.3 1 d R U P . .
H1WB H 0.5559 0.5251 0.1625 0.021 Uiso 0.3 1 d R U P . .
O2W O 0.7796(6) 0.4585(5) 0.0396(5) 0.029 Uani 0.4 1 d . . P . .
H2WA H 0.7527 0.5061 -0.0040 0.034 Uiso 0.4 1 d R U P . .
H2WB H 0.8308 0.4658 0.0623 0.034 Uiso 0.4 1 d R U P . .
O3W O -0.0180(7) 0.5112(7) 0.0990(6) 0.027 Uani 0.3 1 d . . P . .
H3WA H 0.0343 0.5250 0.1119 0.033 Uiso 0.3 1 d R U P . .
H3WB H -0.0008 0.4838 0.0620 0.033 Uiso 0.3 1 d R U P . .
Tb1 Tb 0.68069(2) 0.15717(2) 0.71373(2) 0.01909(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.329(4) . ?
C1 C6 1.410(5) . ?
C1 C2 1.416(6) . ?
C2 C3 1.363(6) . ?
C2 O1 1.374(5) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(5) . ?
C7 N10 1.303(5) . ?
C7 H7 0.9500 . ?
C8 N10 1.464(5) . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N11 1.428(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.448(5) . ?
C10 C11 1.521(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.477(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.271(5) . ?
C12 C13 1.459(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(6) . ?
C13 C18 1.401(6) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 O4 1.369(5) . ?
C17 C18 1.402(5) . ?
C18 O3 1.329(5) . ?
C19 N11 1.445(6) . ?
C19 C20 1.512(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N13 1.486(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N13 1.280(5) . ?
C21 C22 1.433(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(6) . ?
C22 C27 1.408(6) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(6) . ?
C25 H25 0.9500 . ?
C26 O6 1.362(5) . ?
C26 C27 1.436(6) . ?
C27 O5 1.324(5) . ?
C28 O1 1.426(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.445(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.430(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O8 1.323(4) . ?
C31 C36 1.388(5) . ?
C31 C32 1.413(5) . ?
C32 O7 1.362(5) . ?
C32 C33 1.395(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.350(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.437(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.454(5) . ?
C37 N14 1.290(5) . ?
C37 H37 0.9500 . ?
C38 N14 1.488(5) . ?
C38 C39 1.519(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N15 1.434(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N15 1.447(6) . ?
C40 C41 1.521(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N16 1.475(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N16 1.270(5) . ?
C42 C43 1.463(6) . ?
C42 H42 0.9500 . ?
C43 C48 1.417(5) . ?
C43 C44 1.433(6) . ?
C44 C45 1.335(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.419(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9500 . ?
C47 O10 1.371(5) . ?
C47 C48 1.410(6) . ?
C48 O9 1.324(4) . ?
C49 N15 1.431(6) . ?
C49 C50 1.531(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N17 1.473(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N17 1.275(5) . ?
C51 C52 1.445(6) . ?
C51 H51 0.9500 . ?
C52 C57 1.410(6) . ?
C52 C53 1.428(6) . ?
C53 C54 1.362(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(6) . ?
C55 H55 0.9500 . ?
C56 O12 1.373(5) . ?
C56 C57 1.395(6) . ?
C57 O11 1.327(5) . ?
C58 O7 1.443(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O10 1.419(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O12 1.427(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N10 Ni1 2.098(3) . ?
N12 Ni1 2.101(3) . ?
N13 Ni1 2.109(3) . ?
N14 Ni2 2.091(3) . ?
N16 Ni2 2.095(3) . ?
N17 Ni2 2.084(3) . ?
Ni1 O3 2.063(3) . ?
Ni1 O5 2.064(3) . ?
Ni1 O2 2.073(3) . ?
Ni1 Tb1 3.3154(5) . ?
Ni2 O11 2.064(3) . ?
Ni2 O9 2.072(3) . ?
Ni2 O8 2.076(3) . ?
Ni2 Tb1 3.3005(5) . ?
O2 Tb1 2.402(3) . ?
O3 Tb1 2.360(3) . ?
O5 Tb1 2.399(3) . ?
O8 Tb1 2.397(3) . ?
O9 Tb1 2.386(3) . ?
O11 Tb1 2.350(3) . ?
N9 O13 1.241(6) . ?
N9 O15 1.270(6) . ?
N9 O14 1.271(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?

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 C1 C6 123.7(4) . . ?
O2 C1 C2 118.5(3) . . ?
C6 C1 C2 117.7(3) . . ?
C3 C2 O1 126.1(4) . . ?
C3 C2 C1 122.1(4) . . ?
O1 C2 C1 111.8(3) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 116.4(4) . . ?
C1 C6 C7 123.9(3) . . ?
N10 C7 C6 128.8(3) . . ?
N10 C7 H7 115.6 . . ?
C6 C7 H7 115.6 . . ?
N10 C8 C9 110.8(3) . . ?
N10 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N10 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N11 C9 C8 113.3(3) . . ?
N11 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N11 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N11 C10 C11 111.8(3) . . ?
N11 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N11 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N12 C11 C10 110.7(3) . . ?
N12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N12 C12 C13 129.4(4) . . ?
N12 C12 H12 115.3 . . ?
C13 C12 H12 115.3 . . ?
C14 C13 C18 119.4(4) . . ?
C14 C13 C12 117.4(4) . . ?
C18 C13 C12 122.6(4) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O4 C17 C16 125.9(4) . . ?
O4 C17 C18 112.6(3) . . ?
C16 C17 C18 121.5(4) . . ?
O3 C18 C17 117.7(4) . . ?
O3 C18 C13 123.8(3) . . ?
C17 C18 C13 118.4(4) . . ?
N11 C19 C20 112.9(3) . . ?
N11 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N11 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N13 C20 C19 112.1(4) . . ?
N13 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N13 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N13 C21 C22 129.1(4) . . ?
N13 C21 H21 115.4 . . ?
C22 C21 H21 115.4 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 C21 117.3(4) . . ?
C27 C22 C21 123.0(4) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O6 C26 C25 126.2(4) . . ?
O6 C26 C27 111.8(3) . . ?
C25 C26 C27 122.0(4) . . ?
O5 C27 C22 124.6(4) . . ?
O5 C27 C26 117.7(4) . . ?
C22 C27 C26 117.7(4) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C36 124.1(3) . . ?
O8 C31 C32 118.0(3) . . ?
C36 C31 C32 117.8(3) . . ?
O7 C32 C33 125.3(3) . . ?
O7 C32 C31 112.6(3) . . ?
C33 C32 C31 122.0(4) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.7(4) . . ?
C31 C36 C37 124.3(4) . . ?
C35 C36 C37 115.7(4) . . ?
N14 C37 C36 128.3(4) . . ?
N14 C37 H37 115.9 . . ?
C36 C37 H37 115.9 . . ?
N14 C38 C39 110.3(3) . . ?
N14 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N14 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N15 C39 C38 114.1(4) . . ?
N15 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
N15 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N15 C40 C41 113.0(4) . . ?
N15 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N15 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N16 C41 C40 111.6(4) . . ?
N16 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
N16 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N16 C42 C43 127.9(4) . . ?
N16 C42 H42 116.0 . . ?
C43 C42 H42 116.0 . . ?
C48 C43 C44 117.7(4) . . ?
C48 C43 C42 123.5(4) . . ?
C44 C43 C42 118.0(4) . . ?
C45 C44 C43 122.9(4) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 O10 125.6(4) . . ?
C46 C47 C48 122.4(4) . . ?
O10 C47 C48 112.0(3) . . ?
O9 C48 C47 118.2(3) . . ?
O9 C48 C43 123.7(4) . . ?
C47 C48 C43 118.0(4) . . ?
N15 C49 C50 112.2(4) . . ?
N15 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
N15 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
N17 C50 C49 111.7(3) . . ?
N17 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
N17 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
N17 C51 C52 130.0(4) . . ?
N17 C51 H51 115.0 . . ?
C52 C51 H51 115.0 . . ?
C57 C52 C53 119.5(4) . . ?
C57 C52 C51 122.4(4) . . ?
C53 C52 C51 117.5(4) . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.9(4) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C56 119.0(4) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
O12 C56 C57 112.7(3) . . ?
O12 C56 C55 125.9(4) . . ?
C57 C56 C55 121.3(4) . . ?
O11 C57 C56 118.6(4) . . ?
O11 C57 C52 122.9(4) . . ?
C56 C57 C52 118.5(4) . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 N10 C8 113.7(3) . . ?
C7 N10 Ni1 123.8(3) . . ?
C8 N10 Ni1 122.2(3) . . ?
C9 N11 C19 119.9(4) . . ?
C9 N11 C10 119.9(3) . . ?
C19 N11 C10 118.1(4) . . ?
C12 N12 C11 114.4(3) . . ?
C12 N12 Ni1 123.5(3) . . ?
C11 N12 Ni1 121.5(2) . . ?
C21 N13 C20 114.8(3) . . ?
C21 N13 Ni1 123.7(3) . . ?
C20 N13 Ni1 120.9(3) . . ?
C37 N14 C38 114.0(3) . . ?
C37 N14 Ni2 124.3(3) . . ?
C38 N14 Ni2 121.5(2) . . ?
C49 N15 C39 119.9(4) . . ?
C49 N15 C40 119.0(4) . . ?
C39 N15 C40 119.5(4) . . ?
C42 N16 C41 113.4(3) . . ?
C42 N16 Ni2 124.5(3) . . ?
C41 N16 Ni2 121.5(3) . . ?
C51 N17 C50 114.0(4) . . ?
C51 N17 Ni2 123.3(3) . . ?
C50 N17 Ni2 121.9(2) . . ?
O3 Ni1 O5 76.66(10) . . ?
O3 Ni1 O2 76.13(10) . . ?
O5 Ni1 O2 77.14(11) . . ?
O3 Ni1 N10 164.17(12) . . ?
O5 Ni1 N10 97.83(12) . . ?
O2 Ni1 N10 88.21(12) . . ?
O3 Ni1 N12 87.38(11) . . ?
O5 Ni1 N12 163.99(11) . . ?
O2 Ni1 N12 97.89(12) . . ?
N10 Ni1 N12 97.21(13) . . ?
O3 Ni1 N13 98.97(11) . . ?
O5 Ni1 N13 87.41(12) . . ?
O2 Ni1 N13 164.47(12) . . ?
N10 Ni1 N13 95.55(12) . . ?
N12 Ni1 N13 96.58(13) . . ?
O3 Ni1 Tb1 44.96(8) . . ?
O5 Ni1 Tb1 46.05(7) . . ?
O2 Ni1 Tb1 46.17(7) . . ?
N10 Ni1 Tb1 121.12(10) . . ?
N12 Ni1 Tb1 120.09(8) . . ?
N13 Ni1 Tb1 120.46(9) . . ?
O11 Ni2 O9 77.17(11) . . ?
O11 Ni2 O8 76.36(10) . . ?
O9 Ni2 O8 76.75(10) . . ?
O11 Ni2 N17 87.13(12) . . ?
O9 Ni2 N17 164.17(12) . . ?
O8 Ni2 N17 97.81(12) . . ?
O11 Ni2 N14 164.26(11) . . ?
O9 Ni2 N14 97.59(12) . . ?
O8 Ni2 N14 88.02(11) . . ?
N17 Ni2 N14 97.05(13) . . ?
O11 Ni2 N16 98.40(11) . . ?
O9 Ni2 N16 87.95(12) . . ?
O8 Ni2 N16 164.55(12) . . ?
N17 Ni2 N16 96.42(13) . . ?
N14 Ni2 N16 96.21(12) . . ?
O11 Ni2 Tb1 45.03(7) . . ?
O9 Ni2 Tb1 46.03(7) . . ?
O8 Ni2 Tb1 46.35(7) . . ?
N17 Ni2 Tb1 119.94(9) . . ?
N14 Ni2 Tb1 121.31(9) . . ?
N16 Ni2 Tb1 120.16(9) . . ?
C2 O1 C28 117.4(3) . . ?
C1 O2 Ni1 128.2(2) . . ?
C1 O2 Tb1 131.3(2) . . ?
Ni1 O2 Tb1 95.33(9) . . ?
C18 O3 Ni1 128.4(2) . . ?
C18 O3 Tb1 130.9(2) . . ?
Ni1 O3 Tb1 96.89(10) . . ?
C17 O4 C29 117.3(3) . . ?
C27 O5 Ni1 127.6(2) . . ?
C27 O5 Tb1 132.3(2) . . ?
Ni1 O5 Tb1 95.66(10) . . ?
C26 O6 C30 117.5(3) . . ?
C32 O7 C58 117.7(3) . . ?
C31 O8 Ni2 128.0(2) . . ?
C31 O8 Tb1 131.8(2) . . ?
Ni2 O8 Tb1 94.83(10) . . ?
C48 O9 Ni2 127.8(2) . . ?
C48 O9 Tb1 131.6(2) . . ?
Ni2 O9 Tb1 95.27(10) . . ?
C47 O10 C59 117.5(3) . . ?
C57 O11 Ni2 128.6(2) . . ?
C57 O11 Tb1 131.7(2) . . ?
Ni2 O11 Tb1 96.55(10) . . ?
C56 O12 C60 118.4(3) . . ?
O13 N9 O15 122.9(5) . . ?
O13 N9 O14 117.3(6) . . ?
O15 N9 O14 118.7(6) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
O11 Tb1 O3 122.08(9) . . ?
O11 Tb1 O9 66.01(9) . . ?
O3 Tb1 O9 112.65(9) . . ?
O11 Tb1 O8 65.24(9) . . ?
O3 Tb1 O8 171.51(9) . . ?
O9 Tb1 O8 65.16(9) . . ?
O11 Tb1 O5 111.40(9) . . ?
O3 Tb1 O5 65.08(9) . . ?
O9 Tb1 O5 175.39(9) . . ?
O8 Tb1 O5 117.70(9) . . ?
O11 Tb1 O2 171.02(9) . . ?
O3 Tb1 O2 64.75(9) . . ?
O9 Tb1 O2 118.15(9) . . ?
O8 Tb1 O2 108.49(9) . . ?
O5 Tb1 O2 64.99(9) . . ?
O11 Tb1 Ni2 38.42(6) . . ?
O3 Tb1 Ni2 143.94(6) . . ?
O9 Tb1 Ni2 38.70(6) . . ?
O8 Tb1 Ni2 38.81(6) . . ?
O5 Tb1 Ni2 141.23(6) . . ?
O2 Tb1 Ni2 139.79(6) . . ?
O11 Tb1 Ni1 142.89(6) . . ?
O3 Tb1 Ni1 38.16(6) . . ?
O9 Tb1 Ni1 142.06(7) . . ?
O8 Tb1 Ni1 138.97(6) . . ?
O5 Tb1 Ni1 38.29(6) . . ?
O2 Tb1 Ni1 38.49(6) . . ?
Ni2 Tb1 Ni1 177.764(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -178.1(4) . . . . ?
C6 C1 C2 C3 4.3(6) . . . . ?
O2 C1 C2 O1 2.8(5) . . . . ?
C6 C1 C2 O1 -174.8(3) . . . . ?
O1 C2 C3 C4 175.8(4) . . . . ?
C1 C2 C3 C4 -3.2(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 3.1(7) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C4 C5 C6 C7 -173.7(4) . . . . ?
O2 C1 C6 C5 -179.1(4) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
O2 C1 C6 C7 -8.0(6) . . . . ?
C2 C1 C6 C7 169.5(4) . . . . ?
C5 C6 C7 N10 -178.0(4) . . . . ?
C1 C6 C7 N10 10.6(7) . . . . ?
N10 C8 C9 N11 -59.6(5) . . . . ?
N11 C10 C11 N12 -60.1(5) . . . . ?
N12 C12 C13 C14 179.6(4) . . . . ?
N12 C12 C13 C18 7.8(7) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C12 C13 C14 C15 -172.0(4) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 O4 175.8(4) . . . . ?
C15 C16 C17 C18 -2.5(6) . . . . ?
O4 C17 C18 O3 3.9(5) . . . . ?
C16 C17 C18 O3 -177.6(4) . . . . ?
O4 C17 C18 C13 -173.4(3) . . . . ?
C16 C17 C18 C13 5.1(6) . . . . ?
C14 C13 C18 O3 179.0(4) . . . . ?
C12 C13 C18 O3 -9.3(6) . . . . ?
C14 C13 C18 C17 -3.8(6) . . . . ?
C12 C13 C18 C17 167.8(4) . . . . ?
N11 C19 C20 N13 -57.9(5) . . . . ?
N13 C21 C22 C23 -178.3(4) . . . . ?
N13 C21 C22 C27 8.7(7) . . . . ?
C27 C22 C23 C24 1.0(6) . . . . ?
C21 C22 C23 C24 -172.2(4) . . . . ?
C22 C23 C24 C25 3.1(6) . . . . ?
C23 C24 C25 C26 -3.4(6) . . . . ?
C24 C25 C26 O6 177.2(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C23 C22 C27 O5 178.1(3) . . . . ?
C21 C22 C27 O5 -9.1(6) . . . . ?
C23 C22 C27 C26 -4.5(5) . . . . ?
C21 C22 C27 C26 168.3(3) . . . . ?
O6 C26 C27 O5 4.1(5) . . . . ?
C25 C26 C27 O5 -178.2(3) . . . . ?
O6 C26 C27 C22 -173.6(3) . . . . ?
C25 C26 C27 C22 4.1(6) . . . . ?
O8 C31 C32 O7 2.9(5) . . . . ?
C36 C31 C32 O7 -175.1(3) . . . . ?
O8 C31 C32 C33 -179.4(4) . . . . ?
C36 C31 C32 C33 2.7(6) . . . . ?
O7 C32 C33 C34 174.8(4) . . . . ?
C31 C32 C33 C34 -2.7(6) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
O8 C31 C36 C35 -179.0(4) . . . . ?
C32 C31 C36 C35 -1.2(6) . . . . ?
O8 C31 C36 C37 -5.4(7) . . . . ?
C32 C31 C36 C37 172.4(4) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C34 C35 C36 C37 -174.4(4) . . . . ?
C31 C36 C37 N14 6.8(7) . . . . ?
C35 C36 C37 N14 -179.3(4) . . . . ?
N14 C38 C39 N15 -60.4(5) . . . . ?
N15 C40 C41 N16 -59.0(5) . . . . ?
N16 C42 C43 C48 8.6(7) . . . . ?
N16 C42 C43 C44 178.8(4) . . . . ?
C48 C43 C44 C45 -0.2(6) . . . . ?
C42 C43 C44 C45 -171.0(4) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C44 C45 C46 C47 0.5(7) . . . . ?
C45 C46 C47 O10 174.4(4) . . . . ?
C45 C46 C47 C48 -3.0(6) . . . . ?
C46 C47 C48 O9 -177.6(4) . . . . ?
O10 C47 C48 O9 4.7(5) . . . . ?
C46 C47 C48 C43 3.8(6) . . . . ?
O10 C47 C48 C43 -173.9(3) . . . . ?
C44 C43 C48 O9 179.3(4) . . . . ?
C42 C43 C48 O9 -10.5(6) . . . . ?
C44 C43 C48 C47 -2.2(6) . . . . ?
C42 C43 C48 C47 168.1(4) . . . . ?
N15 C49 C50 N17 -59.0(5) . . . . ?
N17 C51 C52 C57 9.1(7) . . . . ?
N17 C51 C52 C53 -179.7(4) . . . . ?
C57 C52 C53 C54 0.2(7) . . . . ?
C51 C52 C53 C54 -171.2(4) . . . . ?
C52 C53 C54 C55 1.5(8) . . . . ?
C53 C54 C55 C56 0.0(8) . . . . ?
C54 C55 C56 O12 174.9(4) . . . . ?
C54 C55 C56 C57 -3.4(7) . . . . ?
O12 C56 C57 O11 3.9(5) . . . . ?
C55 C56 C57 O11 -177.7(4) . . . . ?
O12 C56 C57 C52 -173.5(3) . . . . ?
C55 C56 C57 C52 5.0(6) . . . . ?
C53 C52 C57 O11 179.4(4) . . . . ?
C51 C52 C57 O11 -9.6(6) . . . . ?
C53 C52 C57 C56 -3.4(6) . . . . ?
C51 C52 C57 C56 167.7(4) . . . . ?
C6 C7 N10 C8 179.1(4) . . . . ?
C6 C7 N10 Ni1 5.0(6) . . . . ?
C9 C8 N10 C7 -93.0(4) . . . . ?
C9 C8 N10 Ni1 81.2(4) . . . . ?
C8 C9 N11 C19 -76.2(5) . . . . ?
C8 C9 N11 C10 120.8(4) . . . . ?
C20 C19 N11 C9 118.1(4) . . . . ?
C20 C19 N11 C10 -78.5(5) . . . . ?
C11 C10 N11 C9 -76.0(5) . . . . ?
C11 C10 N11 C19 120.6(4) . . . . ?
C13 C12 N12 C11 -176.6(4) . . . . ?
C13 C12 N12 Ni1 11.9(6) . . . . ?
C10 C11 N12 C12 -88.1(4) . . . . ?
C10 C11 N12 Ni1 83.6(4) . . . . ?
C22 C21 N13 C20 -178.4(4) . . . . ?
C22 C21 N13 Ni1 10.3(6) . . . . ?
C19 C20 N13 C21 -90.1(4) . . . . ?
C19 C20 N13 Ni1 81.5(4) . . . . ?
C36 C37 N14 C38 -178.3(4) . . . . ?
C36 C37 N14 Ni2 7.6(6) . . . . ?
C39 C38 N14 C37 -92.3(4) . . . . ?
C39 C38 N14 Ni2 81.9(4) . . . . ?
C50 C49 N15 C39 -75.7(5) . . . . ?
C50 C49 N15 C40 118.7(4) . . . . ?
C38 C39 N15 C49 120.3(4) . . . . ?
C38 C39 N15 C40 -74.2(5) . . . . ?
C41 C40 N15 C49 -76.9(5) . . . . ?
C41 C40 N15 C39 117.5(5) . . . . ?
C43 C42 N16 C41 -177.7(4) . . . . ?
C43 C42 N16 Ni2 11.2(6) . . . . ?
C40 C41 N16 C42 -89.1(5) . . . . ?
C40 C41 N16 Ni2 82.2(4) . . . . ?
C52 C51 N17 C50 -178.7(4) . . . . ?
C52 C51 N17 Ni2 11.8(6) . . . . ?
C49 C50 N17 C51 -87.2(4) . . . . ?
C49 C50 N17 Ni2 82.5(4) . . . . ?
C3 C2 O1 C28 11.6(6) . . . . ?
C1 C2 O1 C28 -169.3(4) . . . . ?
C6 C1 O2 Ni1 -9.9(6) . . . . ?
C2 C1 O2 Ni1 172.6(3) . . . . ?
C6 C1 O2 Tb1 137.9(3) . . . . ?
C2 C1 O2 Tb1 -39.6(5) . . . . ?
C17 C18 O3 Ni1 173.2(3) . . . . ?
C13 C18 O3 Ni1 -9.6(5) . . . . ?
C17 C18 O3 Tb1 -34.1(5) . . . . ?
C13 C18 O3 Tb1 143.1(3) . . . . ?
C16 C17 O4 C29 12.1(6) . . . . ?
C18 C17 O4 C29 -169.4(3) . . . . ?
C22 C27 O5 Ni1 -10.0(5) . . . . ?
C26 C27 O5 Ni1 172.5(2) . . . . ?
C22 C27 O5 Tb1 140.6(3) . . . . ?
C26 C27 O5 Tb1 -36.9(5) . . . . ?
C25 C26 O6 C30 12.5(6) . . . . ?
C27 C26 O6 C30 -169.9(3) . . . . ?
C33 C32 O7 C58 12.4(6) . . . . ?
C31 C32 O7 C58 -169.9(3) . . . . ?
C36 C31 O8 Ni2 -10.5(5) . . . . ?
C32 C31 O8 Ni2 171.7(3) . . . . ?
C36 C31 O8 Tb1 137.0(3) . . . . ?
C32 C31 O8 Tb1 -40.8(5) . . . . ?
C47 C48 O9 Ni2 173.6(3) . . . . ?
C43 C48 O9 Ni2 -7.9(5) . . . . ?
C47 C48 O9 Tb1 -39.0(5) . . . . ?
C43 C48 O9 Tb1 139.6(3) . . . . ?
C46 C47 O10 C59 10.9(6) . . . . ?
C48 C47 O10 C59 -171.5(4) . . . . ?
C56 C57 O11 Ni2 171.5(3) . . . . ?
C52 C57 O11 Ni2 -11.3(5) . . . . ?
C56 C57 O11 Tb1 -33.1(5) . . . . ?
C52 C57 O11 Tb1 144.1(3) . . . . ?
C57 C56 O12 C60 -168.1(3) . . . . ?
C55 C56 O12 C60 13.5(6) . . . . ?

_refine_diff_density_max         1.724
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.099

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1475187'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 Gd N9 Ni2 O16'
_chemical_formula_weight         1445.90

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2375(6)
_cell_length_b                   15.1226(9)
_cell_length_c                   17.6501(10)
_cell_angle_alpha                72.987(2)
_cell_angle_beta                 89.432(3)
_cell_angle_gamma                66.867(2)
_cell_volume                     3084.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3839
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.742
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29709
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             13209
_reflns_number_gt                10528
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0700P)²+1.8800P] 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         13209
_refine_ls_number_parameters     811
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.8331(3) -0.0473(2) 0.65436(19) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.9005(2) -0.1013(3) 0.72981(19) 0.0216(6) Uani 1 1 d . . . . .
C3 C 0.9612(3) -0.2032(3) 0.7535(2) 0.0298(7) Uani 1 1 d . . . . .
H3 H 1.0069 -0.2359 0.8032 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9565(3) -0.2604(3) 0.7042(2) 0.0317(7) Uani 1 1 d . . . . .
H4 H 0.9995 -0.3314 0.7199 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8890(3) -0.2116(2) 0.6336(2) 0.0267(6) Uani 1 1 d . . . . .
H5 H 0.8830 -0.2505 0.6016 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8284(3) -0.1066(2) 0.6065(2) 0.0218(6) Uani 1 1 d . . . . .
C7 C 0.7527(3) -0.0661(3) 0.5351(2) 0.0263(6) Uani 1 1 d . . . . .
H7 H 0.7483 -0.1149 0.5129 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6231(3) 0.0399(3) 0.4256(2) 0.0276(6) Uani 1 1 d . . . . .
H8A H 0.5510 0.0985 0.4176 0.033 Uiso 1 1 calc R U . . .
H8B H 0.6087 -0.0214 0.4330 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6841(3) 0.0571(3) 0.3517(2) 0.0323(7) Uani 1 1 d . . . . .
H9A H 0.7553 -0.0024 0.3596 0.039 Uiso 1 1 calc R U . . .
H9B H 0.6391 0.0631 0.3045 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8182(3) 0.1353(3) 0.3356(2) 0.0281(6) Uani 1 1 d . . . . .
H10A H 0.8186 0.2023 0.3081 0.034 Uiso 1 1 calc R U . . .
H10B H 0.8565 0.0894 0.3045 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8808(3) 0.0941(3) 0.4181(2) 0.0278(7) Uani 1 1 d . . . . .
H11A H 0.8850 0.0250 0.4445 0.033 Uiso 1 1 calc R U . . .
H11B H 0.9573 0.0893 0.4137 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8603(3) 0.2297(3) 0.4618(2) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.9131 0.2326 0.4254 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8304(3) 0.3056(3) 0.50267(19) 0.0250(6) Uani 1 1 d . . . . .
C14 C 0.8770(3) 0.3747(3) 0.4855(2) 0.0293(7) Uani 1 1 d . . . . .
H14 H 0.9198 0.3773 0.4420 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8643(3) 0.4403(3) 0.5283(2) 0.0348(8) Uani 1 1 d . . . . .
H15 H 0.8962 0.4884 0.5135 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8038(3) 0.4358(3) 0.5941(2) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.7959 0.4796 0.6250 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7565(3) 0.3675(2) 0.6132(2) 0.0249(6) Uani 1 1 d . . . . .
C18 C 0.7629(3) 0.3046(2) 0.56608(19) 0.0217(6) Uani 1 1 d . . . . .
C19 C 0.6179(3) 0.2466(3) 0.3028(2) 0.0335(7) Uani 1 1 d . U . . .
H19A H 0.5489 0.2407 0.2893 0.040 Uiso 1 1 calc R U . . .
H19B H 0.6393 0.2813 0.2525 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5955(3) 0.3111(3) 0.3581(2) 0.0290(7) Uani 1 1 d . . . . .
H20A H 0.6622 0.3230 0.3671 0.035 Uiso 1 1 calc R U . . .
H20B H 0.5342 0.3777 0.3318 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4650(3) 0.2843(3) 0.4388(2) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.4182 0.3257 0.3902 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4091(3) 0.2532(2) 0.5067(2) 0.0224(6) Uani 1 1 d . . . . .
C23 C 0.2946(3) 0.2876(3) 0.4918(2) 0.0292(7) Uani 1 1 d . . . . .
H23 H 0.2589 0.3217 0.4386 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2328(3) 0.2721(3) 0.5541(2) 0.0316(7) Uani 1 1 d . . . . .
H24 H 0.1553 0.2927 0.5434 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2841(3) 0.2262(3) 0.6329(2) 0.0327(7) Uani 1 1 d . . . . .
H25 H 0.2414 0.2187 0.6760 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3956(3) 0.1923(2) 0.6469(2) 0.0227(6) Uani 1 1 d . . . . .
C27 C 0.4626(3) 0.2023(2) 0.5841(2) 0.0219(6) Uani 1 1 d . . . . .
C28 C 0.9671(3) -0.0771(3) 0.8450(2) 0.0361(8) Uani 1 1 d . . . . .
H28A H 0.9546 -0.1324 0.8834 0.054 Uiso 1 1 calc R U . . .
H28B H 0.9545 -0.0228 0.8684 0.054 Uiso 1 1 calc R U . . .
H28C H 1.0434 -0.1024 0.8322 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6709(3) 0.4213(3) 0.7209(2) 0.0354(8) Uani 1 1 d . . . . .
H29A H 0.7376 0.4216 0.7442 0.053 Uiso 1 1 calc R U . . .
H29B H 0.6282 0.4024 0.7636 0.053 Uiso 1 1 calc R U . . .
H29C H 0.6256 0.4889 0.6844 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4030(4) 0.1196(4) 0.7877(2) 0.0394(9) Uani 1 1 d . . . . .
H30A H 0.3443 0.1793 0.7957 0.059 Uiso 1 1 calc R U . . .
H30B H 0.4574 0.0833 0.8354 0.059 Uiso 1 1 calc R U . . .
H30C H 0.3708 0.0748 0.7783 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7102(2) -0.0477(2) 0.87190(19) 0.0201(5) Uani 1 1 d . . . . .
C32 C 0.6926(3) -0.1027(3) 0.8246(2) 0.0232(6) Uani 1 1 d . . . . .
C33 C 0.7244(3) -0.2042(3) 0.8506(2) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.7081 -0.2374 0.8174 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7818(3) -0.2598(2) 0.9272(2) 0.0289(7) Uani 1 1 d . . . . .
H34 H 0.8065 -0.3314 0.9460 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8024(3) -0.2097(3) 0.9753(2) 0.0296(7) Uani 1 1 d . . . . .
H35 H 0.8412 -0.2478 1.0272 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7674(2) -0.1037(2) 0.94940(19) 0.0215(6) Uani 1 1 d . . . . .
C37 C 0.8044(3) -0.0621(3) 1.00180(18) 0.0247(6) Uani 1 1 d . . . . .
H37 H 0.8515 -0.1101 1.0486 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8354(3) 0.0483(3) 1.0579(2) 0.0284(7) Uani 1 1 d . . . . .
H38A H 0.8543 0.1073 1.0357 0.034 Uiso 1 1 calc R U . . .
H38B H 0.9048 -0.0120 1.0820 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7581(3) 0.0671(3) 1.1223(2) 0.0346(8) Uani 1 1 d . . . . .
H39A H 0.7406 0.0074 1.1444 0.042 Uiso 1 1 calc R U . . .
H39B H 0.7976 0.0738 1.1662 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6561(4) 0.2535(4) 1.0783(2) 0.0376(8) Uani 1 1 d . U . . .
H40A H 0.7306 0.2475 1.0942 0.045 Uiso 1 1 calc R U . . .
H40B H 0.6041 0.2890 1.1111 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6207(3) 0.3166(3) 0.9904(2) 0.0331(7) Uani 1 1 d . . . . .
H41A H 0.5438 0.3276 0.9755 0.040 Uiso 1 1 calc R U . . .
H41B H 0.6221 0.3837 0.9824 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7762(3) 0.2910(3) 0.9243(2) 0.0287(7) Uani 1 1 d . . . . .
H42 H 0.7831 0.3353 0.9505 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8608(3) 0.2579(3) 0.8731(2) 0.0266(6) Uani 1 1 d . . . . .
C44 C 0.9441(3) 0.2968(3) 0.8676(2) 0.0363(8) Uani 1 1 d . . . . .
H44 H 0.9470 0.3347 0.9013 0.044 Uiso 1 1 calc R U . . .
C45 C 1.0201(3) 0.2800(3) 0.8140(2) 0.0357(8) Uani 1 1 d . . . . .
H45 H 1.0777 0.3026 0.8131 0.043 Uiso 1 1 calc R U . . .
C46 C 1.0126(3) 0.2302(3) 0.7614(2) 0.0355(8) Uani 1 1 d . . . . .
H46 H 1.0636 0.2210 0.7232 0.043 Uiso 1 1 calc R U . . .
C47 C 0.9331(3) 0.1943(2) 0.7638(2) 0.0237(6) Uani 1 1 d . . . . .
C48 C 0.8565(2) 0.2040(2) 0.82089(18) 0.0222(6) Uani 1 1 d . . . . .
C49 C 0.5541(3) 0.1433(3) 1.0997(2) 0.0341(7) Uani 1 1 d . . . . .
H49A H 0.4932 0.2105 1.0921 0.041 Uiso 1 1 calc R U . . .
H49B H 0.5547 0.0988 1.1536 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5321(3) 0.0986(3) 1.0371(2) 0.0273(7) Uani 1 1 d . . . . .
H50A H 0.5911 0.0302 1.0458 0.033 Uiso 1 1 calc R U . . .
H50B H 0.4606 0.0921 1.0432 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4328(3) 0.2355(3) 0.9268(2) 0.0310(7) Uani 1 1 d . . . . .
H51 H 0.3770 0.2393 0.9615 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3981(3) 0.3106(3) 0.8490(2) 0.0262(6) Uani 1 1 d . . . . .
C53 C 0.2860(3) 0.3800(3) 0.8339(3) 0.0388(8) Uani 1 1 d . . . . .
H53 H 0.2403 0.3813 0.8757 0.047 Uiso 1 1 calc R U . . .
C54 C 0.2429(3) 0.4466(4) 0.7572(3) 0.0459(11) Uani 1 1 d . . . . .
H54 H 0.1686 0.4956 0.7473 0.055 Uiso 1 1 calc R U . . .
C55 C 0.3083(3) 0.4415(3) 0.6947(2) 0.0362(8) Uani 1 1 d . . . . .
H55 H 0.2781 0.4862 0.6423 0.043 Uiso 1 1 calc R U . . .
C56 C 0.4169(3) 0.3717(3) 0.7090(2) 0.0254(6) Uani 1 1 d . . . . .
C57 C 0.4648(3) 0.3070(2) 0.78767(19) 0.0200(5) Uani 1 1 d . . . . .
C58 C 0.6048(3) -0.0819(3) 0.6987(2) 0.0351(8) Uani 1 1 d . . . . .
H58A H 0.6675 -0.1356 0.6867 0.053 Uiso 1 1 calc R U . . .
H58B H 0.5659 -0.0281 0.6489 0.053 Uiso 1 1 calc R U . . .
H58C H 0.5540 -0.1100 0.7257 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9919(3) 0.1234(4) 0.6578(2) 0.0396(9) Uani 1 1 d . . . . .
H59A H 0.9940 0.1852 0.6210 0.059 Uiso 1 1 calc R U . . .
H59B H 0.9716 0.0868 0.6274 0.059 Uiso 1 1 calc R U . . .
H59C H 1.0650 0.0802 0.6883 0.059 Uiso 1 1 calc R U . . .
C60 C 0.4561(4) 0.4266(3) 0.5750(2) 0.0375(8) Uani 1 1 d . . . . .
H60A H 0.3834 0.4357 0.5537 0.056 Uiso 1 1 calc R U . . .
H60B H 0.5109 0.4029 0.5398 0.056 Uiso 1 1 calc R U . . .
H60C H 0.4525 0.4914 0.5782 0.056 Uiso 1 1 calc R U . . .
N10 N 0.6892(2) 0.0277(2) 0.49623(17) 0.0230(5) Uani 1 1 d . . . . .
N11 N 0.7047(2) 0.1457(2) 0.33714(19) 0.0270(6) Uani 1 1 d . U . . .
N12 N 0.8266(2) 0.1593(2) 0.46698(17) 0.0235(5) Uani 1 1 d . . . . .
N13 N 0.5664(2) 0.2641(2) 0.43539(18) 0.0253(5) Uani 1 1 d . . . . .
N14 N 0.7821(2) 0.0323(2) 0.99352(17) 0.0243(5) Uani 1 1 d . . . . .
N15 N 0.6585(3) 0.1539(3) 1.0946(2) 0.0319(6) Uani 1 1 d . U . . .
N16 N 0.6934(3) 0.2669(2) 0.93800(18) 0.0262(5) Uani 1 1 d . . . . .
N17 N 0.5287(2) 0.1639(2) 0.95578(17) 0.0242(5) Uani 1 1 d . . . . .
Ni1 Ni 0.69177(3) 0.15093(3) 0.52749(2) 0.01885(9) Uani 1 1 d . . . . .
Ni2 Ni 0.67161(3) 0.15384(3) 0.90166(2) 0.01930(9) Uani 1 1 d . . . . .
O1 O 0.8923(2) -0.0387(2) 0.77391(16) 0.0283(5) Uani 1 1 d . . . . .
O2 O 0.77976(18) 0.04990(17) 0.63626(13) 0.0205(4) Uani 1 1 d . . . . .
O3 O 0.71152(19) 0.24381(18) 0.58737(14) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.7018(2) 0.34966(19) 0.67800(15) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.57090(18) 0.16469(18) 0.60344(13) 0.0211(4) Uani 1 1 d . . . . .
O6 O 0.4556(2) 0.1504(2) 0.72080(15) 0.0285(5) Uani 1 1 d . . . . .
O7 O 0.6445(2) -0.04098(18) 0.74964(15) 0.0266(5) Uani 1 1 d . . . . .
O8 O 0.67595(19) 0.05124(18) 0.84256(13) 0.0214(4) Uani 1 1 d . . . . .
O9 O 0.78339(19) 0.16481(19) 0.82004(14) 0.0228(4) Uani 1 1 d . . . . .
O10 O 0.9118(2) 0.1496(2) 0.71153(15) 0.0269(5) Uani 1 1 d . . . . .
O11 O 0.57071(18) 0.24475(17) 0.79554(13) 0.0203(4) Uani 1 1 d . . . . .
O12 O 0.48762(19) 0.35334(19) 0.65328(15) 0.0251(5) Uani 1 1 d . . . . .
N9 N 0.1940(3) 0.4142(3) 0.2526(3) 0.0426(9) Uani 1 1 d . . . . .
O13 O 0.2905(3) 0.3661(3) 0.27517(19) 0.0445(7) Uani 1 1 d . . . . .
O14 O 0.1631(3) 0.4363(3) 0.1793(2) 0.0467(7) Uani 1 1 d . . . . .
O15 O 0.1130(3) 0.4492(2) 0.2913(2) 0.0468(7) Uani 1 1 d . . . . .
O1W O 0.5836(6) 0.4670(5) 0.1571(5) 0.0201(13) Uani 0.3 1 d . . P . .
H1WA H 0.5346 0.4596 0.1320 0.024 Uiso 0.3 1 d R U P . .
H1WB H 0.5562 0.5246 0.1647 0.024 Uiso 0.3 1 d R U P . .
O2W O 0.7755(7) 0.4584(8) 0.0433(5) 0.051 Uani 0.4 1 d . . P . .
H2WA H 0.7470 0.5079 -0.0018 0.061 Uiso 0.4 1 d R U P . .
H2WB H 0.8250 0.4676 0.0645 0.061 Uiso 0.4 1 d R U P . .
O3W O 0.9724(6) 0.5175(6) 0.0942(6) 0.0328(19) Uani 0.3 1 d . . P . .
H3WA H 1.0247 0.5313 0.1072 0.039 Uiso 0.3 1 d R U P . .
H3WB H 0.9897 0.4902 0.0573 0.039 Uiso 0.3 1 d R U P . .
Gd1 Gd 0.68069(2) 0.15804(2) 0.71378(2) 0.02090(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.294(4) . ?
C1 C6 1.418(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.362(4) . ?
C2 O1 1.365(4) . ?
C3 C4 1.410(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C7 N10 1.302(4) . ?
C7 H7 0.9500 . ?
C8 N10 1.454(4) . ?
C8 C9 1.538(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N11 1.421(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.448(4) . ?
C10 C11 1.512(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.470(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.287(5) . ?
C12 C13 1.455(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(4) . ?
C13 C18 1.426(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9500 . ?
C17 O4 1.365(4) . ?
C17 C18 1.415(4) . ?
C18 O3 1.316(4) . ?
C19 N11 1.454(5) . ?
C19 C20 1.521(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N13 1.468(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N13 1.259(4) . ?
C21 C22 1.460(5) . ?
C21 H21 0.9500 . ?
C22 C27 1.392(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(4) . ?
C25 H25 0.9500 . ?
C26 O6 1.370(4) . ?
C26 C27 1.423(4) . ?
C27 O5 1.323(3) . ?
C28 O1 1.428(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.428(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.420(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O8 1.315(4) . ?
C31 C36 1.414(4) . ?
C31 C32 1.416(4) . ?
C32 C33 1.352(4) . ?
C32 O7 1.362(4) . ?
C33 C34 1.403(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.444(4) . ?
C37 N14 1.302(4) . ?
C37 H37 0.9500 . ?
C38 N14 1.469(4) . ?
C38 C39 1.535(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N15 1.406(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N15 1.435(5) . ?
C40 C41 1.528(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N16 1.472(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N16 1.283(4) . ?
C42 C43 1.459(5) . ?
C42 H42 0.9500 . ?
C43 C48 1.411(5) . ?
C43 C44 1.429(4) . ?
C44 C45 1.376(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.356(4) . ?
C46 H46 0.9500 . ?
C47 O10 1.380(4) . ?
C47 C48 1.420(4) . ?
C48 O9 1.321(4) . ?
C49 N15 1.452(5) . ?
C49 C50 1.535(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N17 1.475(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N17 1.287(4) . ?
C51 C52 1.440(5) . ?
C51 H51 0.9500 . ?
C52 C57 1.391(4) . ?
C52 C53 1.413(5) . ?
C53 C54 1.392(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 O12 1.363(4) . ?
C56 C57 1.422(4) . ?
C57 O11 1.328(4) . ?
C58 O7 1.435(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O10 1.432(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O12 1.436(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N10 Ni1 2.105(3) . ?
N12 Ni1 2.098(3) . ?
N13 Ni1 2.125(3) . ?
N14 Ni2 2.082(3) . ?
N16 Ni2 2.111(3) . ?
N17 Ni2 2.083(3) . ?
Ni1 O5 2.064(2) . ?
Ni1 O2 2.075(2) . ?
Ni1 O3 2.079(2) . ?
Ni1 Gd1 3.3211(5) . ?
Ni2 O11 2.069(2) . ?
Ni2 O9 2.075(2) . ?
Ni2 O8 2.092(2) . ?
Ni2 Gd1 3.3000(5) . ?
O2 Gd1 2.420(2) . ?
O3 Gd1 2.352(2) . ?
O4 Gd1 2.905(2) . ?
O5 Gd1 2.396(2) . ?
O8 Gd1 2.389(2) . ?
O9 Gd1 2.377(2) . ?
O11 Gd1 2.342(2) . ?
O12 Gd1 2.945(2) . ?
N9 O13 1.195(5) . ?
N9 O14 1.267(5) . ?
N9 O15 1.283(5) . ?
O1W H1WA 0.8492 . ?
O1W H1WB 0.8528 . ?
O2W H2WA 0.8799 . ?
O2W H2WB 0.8345 . ?
O3W H3WA 0.8484 . ?
O3W H3WB 0.8542 . ?

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 C1 C6 125.5(3) . . ?
O2 C1 C2 118.2(3) . . ?
C6 C1 C2 116.3(3) . . ?
C3 C2 O1 125.8(3) . . ?
C3 C2 C1 122.5(3) . . ?
O1 C2 C1 111.7(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 122.9(3) . . ?
N10 C7 C6 129.4(3) . . ?
N10 C7 H7 115.3 . . ?
C6 C7 H7 115.3 . . ?
N10 C8 C9 110.2(3) . . ?
N10 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N10 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N11 C9 C8 112.0(3) . . ?
N11 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N11 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N11 C10 C11 112.7(3) . . ?
N11 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N11 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N12 C11 C10 111.2(3) . . ?
N12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N12 C12 C13 130.4(3) . . ?
N12 C12 H12 114.8 . . ?
C13 C12 H12 114.8 . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 C12 119.3(3) . . ?
C18 C13 C12 122.2(3) . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O4 C17 C16 126.0(3) . . ?
O4 C17 C18 112.5(3) . . ?
C16 C17 C18 121.6(3) . . ?
O3 C18 C17 117.3(3) . . ?
O3 C18 C13 124.3(3) . . ?
C17 C18 C13 118.3(3) . . ?
N11 C19 C20 113.3(3) . . ?
N11 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N11 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N13 C20 C19 112.8(3) . . ?
N13 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N13 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N13 C21 C22 129.2(3) . . ?
N13 C21 H21 115.4 . . ?
C22 C21 H21 115.4 . . ?
C27 C22 C23 120.5(3) . . ?
C27 C22 C21 123.1(3) . . ?
C23 C22 C21 116.0(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 O6 125.2(3) . . ?
C25 C26 C27 122.2(3) . . ?
O6 C26 C27 112.5(3) . . ?
O5 C27 C22 124.6(3) . . ?
O5 C27 C26 117.9(3) . . ?
C22 C27 C26 117.5(3) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C36 122.8(3) . . ?
O8 C31 C32 119.9(3) . . ?
C36 C31 C32 117.3(3) . . ?
C33 C32 O7 125.1(3) . . ?
C33 C32 C31 123.5(3) . . ?
O7 C32 C31 111.3(3) . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C37 116.2(3) . . ?
C31 C36 C37 124.7(3) . . ?
N14 C37 C36 128.7(3) . . ?
N14 C37 H37 115.6 . . ?
C36 C37 H37 115.6 . . ?
N14 C38 C39 110.5(3) . . ?
N14 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
N14 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N15 C39 C38 114.0(3) . . ?
N15 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
N15 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.6 . . ?
N15 C40 C41 112.7(3) . . ?
N15 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N15 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N16 C41 C40 111.9(3) . . ?
N16 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
N16 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N16 C42 C43 127.3(3) . . ?
N16 C42 H42 116.4 . . ?
C43 C42 H42 116.4 . . ?
C48 C43 C44 118.6(3) . . ?
C48 C43 C42 124.6(3) . . ?
C44 C43 C42 116.1(3) . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 O10 126.5(3) . . ?
C46 C47 C48 121.8(3) . . ?
O10 C47 C48 111.6(3) . . ?
O9 C48 C43 124.2(3) . . ?
O9 C48 C47 117.8(3) . . ?
C43 C48 C47 118.0(3) . . ?
N15 C49 C50 112.3(3) . . ?
N15 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
N15 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
N17 C50 C49 110.7(3) . . ?
N17 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N17 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
N17 C51 C52 129.1(3) . . ?
N17 C51 H51 115.4 . . ?
C52 C51 H51 115.4 . . ?
C57 C52 C53 120.5(3) . . ?
C57 C52 C51 122.5(3) . . ?
C53 C52 C51 116.3(3) . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.3(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
O12 C56 C55 126.4(3) . . ?
O12 C56 C57 112.9(3) . . ?
C55 C56 C57 120.6(3) . . ?
O11 C57 C52 125.2(3) . . ?
O11 C57 C56 116.0(3) . . ?
C52 C57 C56 118.7(3) . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 N10 C8 113.9(3) . . ?
C7 N10 Ni1 122.9(2) . . ?
C8 N10 Ni1 123.0(2) . . ?
C9 N11 C10 118.3(3) . . ?
C9 N11 C19 122.1(3) . . ?
C10 N11 C19 117.4(3) . . ?
C12 N12 C11 114.0(3) . . ?
C12 N12 Ni1 122.6(2) . . ?
C11 N12 Ni1 122.9(2) . . ?
C21 N13 C20 115.7(3) . . ?
C21 N13 Ni1 123.0(2) . . ?
C20 N13 Ni1 120.6(2) . . ?
C37 N14 C38 114.7(3) . . ?
C37 N14 Ni2 123.9(2) . . ?
C38 N14 Ni2 121.3(2) . . ?
C39 N15 C40 121.1(3) . . ?
C39 N15 C49 119.4(3) . . ?
C40 N15 C49 118.1(3) . . ?
C42 N16 C41 113.8(3) . . ?
C42 N16 Ni2 124.0(3) . . ?
C41 N16 Ni2 121.8(2) . . ?
C51 N17 C50 113.8(3) . . ?
C51 N17 Ni2 123.4(2) . . ?
C50 N17 Ni2 122.2(2) . . ?
O5 Ni1 O2 77.18(9) . . ?
O5 Ni1 O3 76.09(9) . . ?
O2 Ni1 O3 76.50(10) . . ?
O5 Ni1 N12 164.32(11) . . ?
O2 Ni1 N12 98.02(10) . . ?
O3 Ni1 N12 88.30(10) . . ?
O5 Ni1 N10 98.74(10) . . ?
O2 Ni1 N10 88.58(10) . . ?
O3 Ni1 N10 164.92(11) . . ?
N12 Ni1 N10 96.03(11) . . ?
O5 Ni1 N13 87.44(10) . . ?
O2 Ni1 N13 164.54(10) . . ?
O3 Ni1 N13 98.45(11) . . ?
N12 Ni1 N13 96.41(11) . . ?
N10 Ni1 N13 95.42(11) . . ?
O5 Ni1 Gd1 45.86(6) . . ?
O2 Ni1 Gd1 46.54(6) . . ?
O3 Ni1 Gd1 44.67(6) . . ?
N12 Ni1 Gd1 120.56(8) . . ?
N10 Ni1 Gd1 122.09(8) . . ?
N13 Ni1 Gd1 120.13(8) . . ?
O11 Ni2 O9 76.76(9) . . ?
O11 Ni2 N14 164.46(11) . . ?
O9 Ni2 N14 97.90(10) . . ?
O11 Ni2 N17 87.76(10) . . ?
O9 Ni2 N17 164.43(11) . . ?
N14 Ni2 N17 96.64(11) . . ?
O11 Ni2 O8 76.20(9) . . ?
O9 Ni2 O8 76.41(10) . . ?
N14 Ni2 O8 88.39(10) . . ?
N17 Ni2 O8 98.50(11) . . ?
O11 Ni2 N16 98.83(10) . . ?
O9 Ni2 N16 88.48(11) . . ?
N14 Ni2 N16 95.57(12) . . ?
N17 Ni2 N16 95.63(12) . . ?
O8 Ni2 N16 164.78(11) . . ?
O11 Ni2 Gd1 44.84(6) . . ?
O9 Ni2 Gd1 45.80(7) . . ?
N14 Ni2 Gd1 121.60(8) . . ?
N17 Ni2 Gd1 120.53(8) . . ?
O8 Ni2 Gd1 46.18(6) . . ?
N16 Ni2 Gd1 120.66(8) . . ?
C2 O1 C28 118.7(3) . . ?
C1 O2 Ni1 127.5(2) . . ?
C1 O2 Gd1 132.4(2) . . ?
Ni1 O2 Gd1 94.96(8) . . ?
C18 O3 Ni1 127.8(2) . . ?
C18 O3 Gd1 131.3(2) . . ?
Ni1 O3 Gd1 96.91(9) . . ?
C17 O4 C29 117.4(3) . . ?
C17 O4 Gd1 112.79(19) . . ?
C29 O4 Gd1 129.6(2) . . ?
C27 O5 Ni1 127.7(2) . . ?
C27 O5 Gd1 132.0(2) . . ?
Ni1 O5 Gd1 95.97(8) . . ?
C26 O6 C30 118.0(3) . . ?
C32 O7 C58 117.9(3) . . ?
C31 O8 Ni2 128.5(2) . . ?
C31 O8 Gd1 131.6(2) . . ?
Ni2 O8 Gd1 94.64(9) . . ?
C48 O9 Ni2 127.1(2) . . ?
C48 O9 Gd1 132.1(2) . . ?
Ni2 O9 Gd1 95.46(9) . . ?
C47 O10 C59 116.8(3) . . ?
C57 O11 Ni2 126.5(2) . . ?
C57 O11 Gd1 133.51(19) . . ?
Ni2 O11 Gd1 96.64(9) . . ?
C56 O12 C60 117.3(3) . . ?
C56 O12 Gd1 112.65(19) . . ?
C60 O12 Gd1 130.0(2) . . ?
O13 N9 O14 117.5(4) . . ?
O13 N9 O15 130.2(4) . . ?
O14 N9 O15 112.2(4) . . ?
H1WA O1W H1WB 109.6 . . ?
H2WA O2W H2WB 107.9 . . ?
H3WA O3W H3WB 109.6 . . ?
O11 Gd1 O3 121.95(8) . . ?
O11 Gd1 O9 66.07(8) . . ?
O3 Gd1 O9 112.79(8) . . ?
O11 Gd1 O8 65.72(8) . . ?
O3 Gd1 O8 171.38(8) . . ?
O9 Gd1 O8 65.46(8) . . ?
O11 Gd1 O5 111.60(8) . . ?
O3 Gd1 O5 65.04(8) . . ?
O9 Gd1 O5 175.74(8) . . ?
O8 Gd1 O5 117.27(8) . . ?
O11 Gd1 O2 170.74(8) . . ?
O3 Gd1 O2 65.20(8) . . ?
O9 Gd1 O2 118.04(8) . . ?
O8 Gd1 O2 107.66(8) . . ?
O5 Gd1 O2 64.83(8) . . ?
O11 Gd1 O4 73.24(7) . . ?
O3 Gd1 O4 56.72(8) . . ?
O9 Gd1 O4 67.70(8) . . ?
O8 Gd1 O4 126.73(8) . . ?
O5 Gd1 O4 108.38(8) . . ?
O2 Gd1 O4 115.85(8) . . ?
O11 Gd1 O12 55.95(7) . . ?
O3 Gd1 O12 72.69(7) . . ?
O9 Gd1 O12 108.09(8) . . ?
O8 Gd1 O12 115.93(7) . . ?
O5 Gd1 O12 67.90(8) . . ?
O2 Gd1 O12 126.19(7) . . ?
O4 Gd1 O12 58.30(7) . . ?
O11 Gd1 Ni2 38.53(5) . . ?
O3 Gd1 Ni2 144.09(6) . . ?
O9 Gd1 Ni2 38.74(6) . . ?
O8 Gd1 Ni2 39.18(6) . . ?
O5 Gd1 Ni2 141.29(5) . . ?
O2 Gd1 Ni2 139.40(5) . . ?
O4 Gd1 Ni2 87.74(5) . . ?
O12 Gd1 Ni2 94.10(5) . . ?
O11 Gd1 Ni1 143.08(5) . . ?
O3 Gd1 Ni1 38.41(6) . . ?
O9 Gd1 Ni1 142.11(6) . . ?
O8 Gd1 Ni1 138.17(6) . . ?
O5 Gd1 Ni1 38.18(5) . . ?
O2 Gd1 Ni1 38.50(5) . . ?
O4 Gd1 Ni1 94.86(5) . . ?
O12 Gd1 Ni1 87.83(5) . . ?
Ni2 Gd1 Ni1 177.321(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -178.7(3) . . . . ?
C6 C1 C2 C3 3.0(5) . . . . ?
O2 C1 C2 O1 3.3(4) . . . . ?
C6 C1 C2 O1 -175.0(3) . . . . ?
O1 C2 C3 C4 175.5(3) . . . . ?
C1 C2 C3 C4 -2.1(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
C4 C5 C6 C7 -174.2(3) . . . . ?
O2 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
O2 C1 C6 C7 -7.4(5) . . . . ?
C2 C1 C6 C7 170.7(3) . . . . ?
C5 C6 C7 N10 -178.0(3) . . . . ?
C1 C6 C7 N10 10.1(6) . . . . ?
N10 C8 C9 N11 -60.6(4) . . . . ?
N11 C10 C11 N12 -58.3(4) . . . . ?
N12 C12 C13 C14 -178.7(4) . . . . ?
N12 C12 C13 C18 7.7(5) . . . . ?
C18 C13 C14 C15 2.2(5) . . . . ?
C12 C13 C14 C15 -171.5(3) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C15 C16 C17 O4 175.5(3) . . . . ?
C15 C16 C17 C18 -2.9(5) . . . . ?
O4 C17 C18 O3 3.9(4) . . . . ?
C16 C17 C18 O3 -177.6(3) . . . . ?
O4 C17 C18 C13 -171.7(3) . . . . ?
C16 C17 C18 C13 6.8(5) . . . . ?
C14 C13 C18 O3 178.4(3) . . . . ?
C12 C13 C18 O3 -8.1(5) . . . . ?
C14 C13 C18 C17 -6.4(5) . . . . ?
C12 C13 C18 C17 167.2(3) . . . . ?
N11 C19 C20 N13 -56.9(4) . . . . ?
N13 C21 C22 C27 7.6(6) . . . . ?
N13 C21 C22 C23 -179.7(4) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
C21 C22 C23 C24 -172.4(3) . . . . ?
C22 C23 C24 C25 3.0(5) . . . . ?
C23 C24 C25 C26 -3.4(6) . . . . ?
C24 C25 C26 O6 176.8(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C23 C22 C27 O5 178.0(3) . . . . ?
C21 C22 C27 O5 -9.6(5) . . . . ?
C23 C22 C27 C26 -3.5(4) . . . . ?
C21 C22 C27 C26 168.9(3) . . . . ?
C25 C26 C27 O5 -178.2(3) . . . . ?
O6 C26 C27 O5 4.8(4) . . . . ?
C25 C26 C27 C22 3.1(5) . . . . ?
O6 C26 C27 C22 -173.8(3) . . . . ?
O8 C31 C32 C33 -179.4(3) . . . . ?
C36 C31 C32 C33 2.1(5) . . . . ?
O8 C31 C32 O7 3.2(4) . . . . ?
C36 C31 C32 O7 -175.3(3) . . . . ?
O7 C32 C33 C34 174.4(3) . . . . ?
C31 C32 C33 C34 -2.6(5) . . . . ?
C32 C33 C34 C35 1.6(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C34 C35 C36 C37 -173.5(3) . . . . ?
O8 C31 C36 C35 -179.0(3) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
O8 C31 C36 C37 -6.5(5) . . . . ?
C32 C31 C36 C37 172.0(3) . . . . ?
C35 C36 C37 N14 -178.0(3) . . . . ?
C31 C36 C37 N14 9.3(6) . . . . ?
N14 C38 C39 N15 -61.6(4) . . . . ?
N15 C40 C41 N16 -57.6(4) . . . . ?
N16 C42 C43 C48 9.3(6) . . . . ?
N16 C42 C43 C44 179.5(4) . . . . ?
C48 C43 C44 C45 -1.6(6) . . . . ?
C42 C43 C44 C45 -172.4(4) . . . . ?
C43 C44 C45 C46 3.8(6) . . . . ?
C44 C45 C46 C47 -2.3(6) . . . . ?
C45 C46 C47 O10 175.2(3) . . . . ?
C45 C46 C47 C48 -1.4(6) . . . . ?
C44 C43 C48 O9 -179.8(3) . . . . ?
C42 C43 C48 O9 -9.8(5) . . . . ?
C44 C43 C48 C47 -2.0(5) . . . . ?
C42 C43 C48 C47 167.9(3) . . . . ?
C46 C47 C48 O9 -178.5(3) . . . . ?
O10 C47 C48 O9 4.4(4) . . . . ?
C46 C47 C48 C43 3.6(5) . . . . ?
O10 C47 C48 C43 -173.5(3) . . . . ?
N15 C49 C50 N17 -59.7(4) . . . . ?
N17 C51 C52 C57 9.2(6) . . . . ?
N17 C51 C52 C53 179.7(4) . . . . ?
C57 C52 C53 C54 -1.3(6) . . . . ?
C51 C52 C53 C54 -172.0(4) . . . . ?
C52 C53 C54 C55 3.1(8) . . . . ?
C53 C54 C55 C56 -1.3(8) . . . . ?
C54 C55 C56 O12 174.9(4) . . . . ?
C54 C55 C56 C57 -2.5(6) . . . . ?
C53 C52 C57 O11 -179.9(3) . . . . ?
C51 C52 C57 O11 -9.8(5) . . . . ?
C53 C52 C57 C56 -2.4(5) . . . . ?
C51 C52 C57 C56 167.7(3) . . . . ?
O12 C56 C57 O11 4.3(4) . . . . ?
C55 C56 C57 O11 -178.0(3) . . . . ?
O12 C56 C57 C52 -173.4(3) . . . . ?
C55 C56 C57 C52 4.3(5) . . . . ?
C6 C7 N10 C8 179.9(3) . . . . ?
C6 C7 N10 Ni1 4.8(5) . . . . ?
C9 C8 N10 C7 -92.6(4) . . . . ?
C9 C8 N10 Ni1 82.5(3) . . . . ?
C8 C9 N11 C10 121.6(3) . . . . ?
C8 C9 N11 C19 -75.6(4) . . . . ?
C11 C10 N11 C9 -77.2(4) . . . . ?
C11 C10 N11 C19 119.2(3) . . . . ?
C20 C19 N11 C9 117.7(4) . . . . ?
C20 C19 N11 C10 -79.4(4) . . . . ?
C13 C12 N12 C11 -177.3(3) . . . . ?
C13 C12 N12 Ni1 10.6(5) . . . . ?
C10 C11 N12 C12 -90.0(4) . . . . ?
C10 C11 N12 Ni1 82.2(3) . . . . ?
C22 C21 N13 C20 -177.5(3) . . . . ?
C22 C21 N13 Ni1 12.4(5) . . . . ?
C19 C20 N13 C21 -89.1(4) . . . . ?
C19 C20 N13 Ni1 81.2(3) . . . . ?
C36 C37 N14 C38 -179.0(3) . . . . ?
C36 C37 N14 Ni2 5.1(5) . . . . ?
C39 C38 N14 C37 -93.5(4) . . . . ?
C39 C38 N14 Ni2 82.5(3) . . . . ?
C38 C39 N15 C40 -74.6(4) . . . . ?
C38 C39 N15 C49 119.5(4) . . . . ?
C41 C40 N15 C39 116.4(4) . . . . ?
C41 C40 N15 C49 -77.6(4) . . . . ?
C50 C49 N15 C39 -74.1(4) . . . . ?
C50 C49 N15 C40 119.6(4) . . . . ?
C43 C42 N16 C41 -177.7(3) . . . . ?
C43 C42 N16 Ni2 9.4(5) . . . . ?
C40 C41 N16 C42 -90.3(4) . . . . ?
C40 C41 N16 Ni2 82.7(4) . . . . ?
C52 C51 N17 C50 -177.7(4) . . . . ?
C52 C51 N17 Ni2 11.6(6) . . . . ?
C49 C50 N17 C51 -86.7(4) . . . . ?
C49 C50 N17 Ni2 84.1(3) . . . . ?
C3 C2 O1 C28 11.8(5) . . . . ?
C1 C2 O1 C28 -170.3(3) . . . . ?
C6 C1 O2 Ni1 -10.0(5) . . . . ?
C2 C1 O2 Ni1 171.9(2) . . . . ?
C6 C1 O2 Gd1 137.9(3) . . . . ?
C2 C1 O2 Gd1 -40.3(4) . . . . ?
C17 C18 O3 Ni1 174.3(2) . . . . ?
C13 C18 O3 Ni1 -10.4(4) . . . . ?
C17 C18 O3 Gd1 -33.6(4) . . . . ?
C13 C18 O3 Gd1 141.7(3) . . . . ?
C16 C17 O4 C29 13.7(5) . . . . ?
C18 C17 O4 C29 -167.8(3) . . . . ?
C16 C17 O4 Gd1 -162.0(3) . . . . ?
C18 C17 O4 Gd1 16.4(3) . . . . ?
C22 C27 O5 Ni1 -9.5(4) . . . . ?
C26 C27 O5 Ni1 172.0(2) . . . . ?
C22 C27 O5 Gd1 141.2(3) . . . . ?
C26 C27 O5 Gd1 -37.3(4) . . . . ?
C25 C26 O6 C30 14.3(5) . . . . ?
C27 C26 O6 C30 -168.9(3) . . . . ?
C33 C32 O7 C58 12.7(5) . . . . ?
C31 C32 O7 C58 -170.0(3) . . . . ?
C36 C31 O8 Ni2 -10.2(4) . . . . ?
C32 C31 O8 Ni2 171.4(2) . . . . ?
C36 C31 O8 Gd1 137.4(3) . . . . ?
C32 C31 O8 Gd1 -41.1(4) . . . . ?
C43 C48 O9 Ni2 -8.7(4) . . . . ?
C47 C48 O9 Ni2 173.5(2) . . . . ?
C43 C48 O9 Gd1 138.9(3) . . . . ?
C47 C48 O9 Gd1 -38.9(4) . . . . ?
C46 C47 O10 C59 11.1(5) . . . . ?
C48 C47 O10 C59 -171.9(3) . . . . ?
C52 C57 O11 Ni2 -10.6(4) . . . . ?
C56 C57 O11 Ni2 171.8(2) . . . . ?
C52 C57 O11 Gd1 143.5(3) . . . . ?
C56 C57 O11 Gd1 -34.1(4) . . . . ?
C55 C56 O12 C60 14.6(6) . . . . ?
C57 C56 O12 C60 -167.9(3) . . . . ?
C55 C56 O12 Gd1 -162.5(3) . . . . ?
C57 C56 O12 Gd1 15.0(3) . . . . ?

_refine_diff_density_max         2.200
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.110

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1475188'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 Dy N9 Ni2 O16'
_chemical_formula_weight         1451.15

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'
Ni Ni 0.3393 1.1124 '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                   13.3101(7)
_cell_length_b                   15.1304(8)
_cell_length_c                   17.5472(7)
_cell_angle_alpha                73.642(2)
_cell_angle_beta                 89.254(3)
_cell_angle_gamma                66.439(2)
_cell_volume                     3088.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3961
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.876
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24274
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             11053
_reflns_number_gt                8234
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0600P)²+1.8800P] 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         11053
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
C1 C 0.2101(3) -0.0474(3) 0.3708(2) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.1922(3) -0.1016(3) 0.3232(2) 0.0199(9) Uani 1 1 d . . . . .
C3 C 0.2236(4) -0.2050(3) 0.3499(3) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.2066 -0.2385 0.3170 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2807(4) -0.2592(3) 0.4262(3) 0.0251(10) Uani 1 1 d . . . . .
H4 H 0.3043 -0.3305 0.4450 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3032(4) -0.2097(3) 0.4743(3) 0.0270(10) Uani 1 1 d . . . . .
H5 H 0.3436 -0.2476 0.5255 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2670(3) -0.1033(3) 0.4484(2) 0.0170(9) Uani 1 1 d . . . . .
C7 C 0.3043(3) -0.0613(3) 0.5008(2) 0.0210(9) Uani 1 1 d . . . . .
H7 H 0.3523 -0.1087 0.5472 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3343(3) 0.0492(3) 0.5571(2) 0.0229(10) Uani 1 1 d . . . . .
H8A H 0.3525 0.1082 0.5353 0.028 Uiso 1 1 calc R U . . .
H8B H 0.4039 -0.0110 0.5806 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2568(4) 0.0676(4) 0.6219(2) 0.0300(11) Uani 1 1 d . . . . .
H9A H 0.2406 0.0075 0.6438 0.036 Uiso 1 1 calc R U . . .
H9B H 0.2953 0.0750 0.6660 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0522(4) 0.1435(4) 0.5999(2) 0.0299(11) Uani 1 1 d . . . . .
H10A H -0.0089 0.2106 0.5928 0.036 Uiso 1 1 calc R U . . .
H10B H 0.0532 0.0993 0.6538 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0307(4) 0.0983(3) 0.5369(2) 0.0230(10) Uani 1 1 d . . . . .
H11A H 0.0897 0.0298 0.5451 0.028 Uiso 1 1 calc R U . . .
H11B H -0.0405 0.0922 0.5429 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0681(4) 0.2355(4) 0.4261(2) 0.0278(11) Uani 1 1 d . . . . .
H12 H -0.1238 0.2397 0.4611 0.033 Uiso 1 1 calc R U . . .
C13 C -0.1031(3) 0.3101(3) 0.3488(2) 0.0218(10) Uani 1 1 d . . . . .
C14 C -0.2147(4) 0.3797(4) 0.3338(3) 0.0349(12) Uani 1 1 d . . . . .
H14 H -0.2604 0.3813 0.3759 0.042 Uiso 1 1 calc R U . . .
C15 C -0.2576(4) 0.4456(4) 0.2580(3) 0.0441(14) Uani 1 1 d . . . . .
H15 H -0.3321 0.4940 0.2486 0.053 Uiso 1 1 calc R U . . .
C16 C -0.1922(4) 0.4414(4) 0.1953(3) 0.0325(12) Uani 1 1 d . . . . .
H16 H -0.2223 0.4862 0.1430 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0844(4) 0.3726(3) 0.2093(2) 0.0227(10) Uani 1 1 d . . . . .
C18 C -0.0353(3) 0.3066(3) 0.2871(2) 0.0170(9) Uani 1 1 d . . . . .
C19 C 0.1541(4) 0.2537(4) 0.5786(3) 0.0332(12) Uani 1 1 d . . . . .
H19A H 0.2288 0.2469 0.5938 0.040 Uiso 1 1 calc R U . . .
H19B H 0.1031 0.2897 0.6123 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1179(4) 0.3170(3) 0.4908(2) 0.0286(11) Uani 1 1 d . . . . .
H20A H 0.0416 0.3272 0.4760 0.034 Uiso 1 1 calc R U . . .
H20B H 0.1181 0.3842 0.4833 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2733(4) 0.2910(3) 0.4245(2) 0.0230(10) Uani 1 1 d . . . . .
H21 H 0.2784 0.3362 0.4508 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3604(3) 0.2583(3) 0.3738(2) 0.0231(10) Uani 1 1 d . . . . .
C23 C 0.4428(4) 0.2950(4) 0.3699(3) 0.0315(11) Uani 1 1 d . . . . .
H23 H 0.4456 0.3312 0.4056 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5189(4) 0.2805(4) 0.3166(3) 0.0328(11) Uani 1 1 d . . . . .
H24 H 0.5752 0.3041 0.3160 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5118(4) 0.2301(4) 0.2630(3) 0.0298(11) Uani 1 1 d . . . . .
H25 H 0.5633 0.2204 0.2248 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4326(3) 0.1947(3) 0.2643(2) 0.0199(9) Uani 1 1 d . . . . .
C27 C 0.3556(3) 0.2041(3) 0.3212(2) 0.0183(9) Uani 1 1 d . . . . .
C28 C 0.1038(4) -0.0829(4) 0.1982(2) 0.0303(11) Uani 1 1 d . . . . .
H28A H 0.1661 -0.1394 0.1885 0.045 Uiso 1 1 calc R U . . .
H28B H 0.0681 -0.0310 0.1472 0.045 Uiso 1 1 calc R U . . .
H28C H 0.0505 -0.1073 0.2247 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0451(4) 0.4283(3) 0.0751(2) 0.0347(12) Uani 1 1 d . . . . .
H29A H -0.1159 0.4350 0.0528 0.052 Uiso 1 1 calc R U . . .
H29B H 0.0113 0.4063 0.0398 0.052 Uiso 1 1 calc R U . . .
H29C H -0.0525 0.4937 0.0796 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4928(4) 0.1231(4) 0.1582(3) 0.0346(12) Uani 1 1 d . . . . .
H30A H 0.4927 0.1847 0.1202 0.052 Uiso 1 1 calc R U . . .
H30B H 0.4753 0.0837 0.1289 0.052 Uiso 1 1 calc R U . . .
H30C H 0.5658 0.0826 0.1887 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3339(3) -0.0484(3) 0.1554(2) 0.0181(9) Uani 1 1 d . . . . .
C32 C 0.4007(3) -0.1010(3) 0.2302(2) 0.0177(9) Uani 1 1 d . . . . .
C33 C 0.4629(4) -0.2025(3) 0.2532(2) 0.0264(10) Uani 1 1 d . . . . .
H33 H 0.5101 -0.2346 0.3021 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4570(4) -0.2600(3) 0.2039(3) 0.0273(10) Uani 1 1 d . . . . .
H34 H 0.4995 -0.3310 0.2193 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3893(3) -0.2120(3) 0.1339(3) 0.0228(10) Uani 1 1 d . . . . .
H35 H 0.3831 -0.2512 0.1019 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3282(3) -0.1066(3) 0.1073(2) 0.0168(9) Uani 1 1 d . . . . .
C37 C 0.2526(3) -0.0651(3) 0.0353(2) 0.0239(10) Uani 1 1 d . . . . .
H37 H 0.2483 -0.1136 0.0124 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1239(3) 0.0402(3) -0.0742(2) 0.0235(10) Uani 1 1 d . . . . .
H38A H 0.0519 0.0988 -0.0817 0.028 Uiso 1 1 calc R U . . .
H38B H 0.1098 -0.0209 -0.0675 0.028 Uiso 1 1 calc R U . . .
C39 C 0.1848(4) 0.0570(4) -0.1478(2) 0.0273(11) Uani 1 1 d . . . . .
H39A H 0.2556 -0.0029 -0.1405 0.033 Uiso 1 1 calc R U . . .
H39B H 0.1400 0.0633 -0.1953 0.033 Uiso 1 1 calc R U . . .
C40 C 0.1187(4) 0.2461(4) -0.1962(2) 0.0300(11) Uani 1 1 d . . . . .
H40A H 0.0500 0.2401 -0.2093 0.036 Uiso 1 1 calc R U . . .
H40B H 0.1395 0.2805 -0.2466 0.036 Uiso 1 1 calc R U . . .
C41 C 0.0966(4) 0.3100(3) -0.1408(2) 0.0246(10) Uani 1 1 d . . . . .
H41A H 0.1629 0.3217 -0.1319 0.029 Uiso 1 1 calc R U . . .
H41B H 0.0352 0.3765 -0.1664 0.029 Uiso 1 1 calc R U . . .
C42 C -0.0341(3) 0.2838(3) -0.0605(2) 0.0209(9) Uani 1 1 d . . . . .
H42 H -0.0804 0.3256 -0.1090 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0901(3) 0.2528(3) 0.0067(2) 0.0186(9) Uani 1 1 d . . . . .
C44 C -0.2039(3) 0.2858(3) -0.0077(3) 0.0244(10) Uani 1 1 d . . . . .
H44 H -0.2388 0.3188 -0.0610 0.029 Uiso 1 1 calc R U . . .
C45 C -0.2669(4) 0.2717(3) 0.0539(3) 0.0274(10) Uani 1 1 d . . . . .
H45 H -0.3442 0.2930 0.0429 0.033 Uiso 1 1 calc R U . . .
C46 C -0.2159(4) 0.2256(3) 0.1324(3) 0.0268(10) Uani 1 1 d . . . . .
H46 H -0.2589 0.2175 0.1753 0.032 Uiso 1 1 calc R U . . .
C47 C -0.1048(3) 0.1924(3) 0.1475(2) 0.0182(9) Uani 1 1 d . . . . .
C48 C -0.0369(3) 0.2019(3) 0.0849(2) 0.0185(9) Uani 1 1 d . . . . .
C49 C 0.3183(3) 0.1343(3) -0.1638(2) 0.0237(10) Uani 1 1 d . . . . .
H49A H 0.3185 0.2012 -0.1907 0.028 Uiso 1 1 calc R U . . .
H49B H 0.3568 0.0885 -0.1956 0.028 Uiso 1 1 calc R U . . .
C50 C 0.3808(3) 0.0929(3) -0.0810(2) 0.0244(10) Uani 1 1 d . . . . .
H50A H 0.3845 0.0244 -0.0549 0.029 Uiso 1 1 calc R U . . .
H50B H 0.4572 0.0872 -0.0855 0.029 Uiso 1 1 calc R U . . .
C51 C 0.3599(3) 0.2291(3) -0.0377(2) 0.0229(10) Uani 1 1 d . . . . .
H51 H 0.4120 0.2315 -0.0749 0.028 Uiso 1 1 calc R U . . .
C52 C 0.3299(3) 0.3056(3) 0.0032(2) 0.0212(9) Uani 1 1 d . . . . .
C53 C 0.3768(3) 0.3748(3) -0.0141(2) 0.0243(10) Uani 1 1 d . . . . .
H53 H 0.4200 0.3767 -0.0575 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3633(4) 0.4409(3) 0.0290(3) 0.0295(11) Uani 1 1 d . . . . .
H54 H 0.3946 0.4889 0.0145 0.035 Uiso 1 1 calc R U . . .
C55 C 0.3021(4) 0.4365(3) 0.0950(3) 0.0279(10) Uani 1 1 d . . . . .
H55 H 0.2933 0.4807 0.1262 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2549(3) 0.3681(3) 0.1143(2) 0.0228(10) Uani 1 1 d . . . . .
C57 C 0.2623(3) 0.3046(3) 0.0671(2) 0.0175(9) Uani 1 1 d . . . . .
C58 C 0.4692(4) -0.0771(4) 0.3458(2) 0.0322(12) Uani 1 1 d . . . . .
H58A H 0.4609 -0.1357 0.3820 0.048 Uiso 1 1 calc R U . . .
H58B H 0.4530 -0.0247 0.3723 0.048 Uiso 1 1 calc R U . . .
H58C H 0.5449 -0.0977 0.3318 0.048 Uiso 1 1 calc R U . . .
C59 C -0.0979(4) 0.1191(4) 0.2876(3) 0.0363(12) Uani 1 1 d . . . . .
H59A H -0.1581 0.1784 0.2956 0.054 Uiso 1 1 calc R U . . .
H59B H -0.0446 0.0837 0.3357 0.054 Uiso 1 1 calc R U . . .
H59C H -0.1278 0.0735 0.2772 0.054 Uiso 1 1 calc R U . . .
C60 C 0.1697(4) 0.4224(3) 0.2223(3) 0.0322(12) Uani 1 1 d . . . . .
H60A H 0.2361 0.4240 0.2441 0.048 Uiso 1 1 calc R U . . .
H60B H 0.1290 0.4030 0.2662 0.048 Uiso 1 1 calc R U . . .
H60C H 0.1228 0.4896 0.1865 0.048 Uiso 1 1 calc R U . . .
Dy1 Dy 0.18038(2) 0.15862(2) 0.21379(2) 0.02023(8) Uani 1 1 d . . . . .
N1 N 0.2804(3) 0.0330(3) 0.49231(19) 0.0214(8) Uani 1 1 d . . . . .
N2 N 0.1556(3) 0.1544(3) 0.5944(2) 0.0290(9) Uani 1 1 d . . . . .
N3 N 0.0276(3) 0.1639(3) 0.45513(18) 0.0202(8) Uani 1 1 d . . . . .
N4 N 0.1915(3) 0.2672(3) 0.43816(19) 0.0231(8) Uani 1 1 d . . . . .
N5 N 0.1900(3) 0.0277(3) -0.00257(19) 0.0192(8) Uani 1 1 d . . . . .
N6 N 0.2063(3) 0.1447(3) -0.1621(2) 0.0254(8) Uani 1 1 d . . . . .
N7 N 0.0682(3) 0.2629(3) -0.06348(19) 0.0204(8) Uani 1 1 d . . . . .
N8 N 0.3269(3) 0.1589(3) -0.03147(18) 0.0187(8) Uani 1 1 d . . . . .
Ni1 Ni 0.17067(4) 0.15419(4) 0.40120(3) 0.01587(12) Uani 1 1 d . . . . .
Ni2 Ni 0.19217(4) 0.15087(4) 0.02836(3) 0.01536(12) Uani 1 1 d . . . . .
O1 O 0.1430(2) -0.0403(2) 0.24849(16) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.1760(2) 0.0517(2) 0.34123(15) 0.0190(6) Uani 1 1 d . . . . .
O3 O 0.0695(2) 0.2452(2) 0.29575(14) 0.0173(6) Uani 1 1 d . . . . .
O4 O -0.0130(2) 0.3546(2) 0.15306(15) 0.0227(7) Uani 1 1 d . . . . .
O5 O 0.2822(2) 0.1662(2) 0.31977(15) 0.0184(6) Uani 1 1 d . . . . .
O6 O 0.4121(2) 0.1499(2) 0.21148(15) 0.0231(7) Uani 1 1 d . . . . .
O7 O 0.3939(2) -0.0379(2) 0.27453(16) 0.0254(7) Uani 1 1 d . . . . .
O8 O 0.2793(2) 0.0502(2) 0.13729(15) 0.0180(6) Uani 1 1 d . . . . .
O9 O 0.0709(2) 0.1654(2) 0.10446(15) 0.0170(6) Uani 1 1 d . . . . .
O10 O -0.0448(2) 0.1505(2) 0.22159(16) 0.0249(7) Uani 1 1 d . . . . .
O11 O 0.2119(2) 0.2434(2) 0.08864(15) 0.0180(6) Uani 1 1 d . . . . .
O12 O 0.2002(2) 0.3511(2) 0.17908(15) 0.0225(7) Uani 1 1 d . . . . .
N9 N 0.6926(6) 0.4141(5) 0.7535(4) 0.0773(18) Uani 1 1 d . . . . .
O13 O 0.6110(4) 0.4495(4) 0.7916(3) 0.0811(16) Uani 1 1 d . . . . .
O14 O 0.6610(5) 0.4360(4) 0.6795(3) 0.109(2) Uani 1 1 d . . . . .
O15 O 0.7895(5) 0.3646(4) 0.7772(3) 0.0788(16) Uani 1 1 d . . . . .
O1W O 0.0819(9) 0.4666(8) 0.6544(6) 0.038 Uani 0.3 1 d . . P . .
H1WB H 0.0492 0.4535 0.6953 0.056 Uiso 0.3 1 d R U P . .
H1WC H 0.1435 0.4649 0.6690 0.056 Uiso 0.3 1 d R U P . .
O2W O 0.4733(7) 0.5184(6) 0.5930(5) 0.046(2) Uani 0.4 1 d . . P . .
H2WB H 0.5285 0.4623 0.6126 0.068 Uiso 0.4 1 d R U P . .
H2WC H 0.4740 0.5390 0.5427 0.068 Uiso 0.4 1 d R U P . .
O3W O 0.1977(10) 0.5009(9) 0.5218(6) 0.040 Uani 0.3 1 d . . P . .
H3WD H 0.2565 0.5039 0.5365 0.048 Uiso 0.3 1 d R U P . .
H3WC H 0.1423 0.5465 0.5328 0.060 Uiso 0.3 1 d R U P . .


_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
C1 O2 1.323(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.418(5) . ?
C2 O1 1.363(5) . ?
C2 C3 1.382(6) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(5) . ?
C7 N1 1.296(5) . ?
C7 H7 0.9500 . ?
C8 N1 1.479(5) . ?
C8 C9 1.533(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.420(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.449(6) . ?
C10 C11 1.536(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.487(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.288(5) . ?
C12 C13 1.437(6) . ?
C12 H12 0.9500 . ?
C13 C18 1.399(5) . ?
C13 C14 1.410(6) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 O4 1.368(5) . ?
C17 C18 1.422(6) . ?
C18 O3 1.312(5) . ?
C19 N2 1.441(6) . ?
C19 C20 1.531(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.469(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.277(5) . ?
C21 C22 1.463(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(6) . ?
C22 C27 1.414(6) . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9500 . ?
C26 O6 1.379(5) . ?
C26 C27 1.416(6) . ?
C27 O5 1.318(5) . ?
C28 O1 1.438(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.440(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.426(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O8 1.315(5) . ?
C31 C36 1.402(5) . ?
C31 C32 1.423(5) . ?
C32 C33 1.361(6) . ?
C32 O7 1.368(5) . ?
C33 C34 1.410(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.444(5) . ?
C37 N5 1.289(5) . ?
C37 H37 0.9500 . ?
C38 N5 1.467(5) . ?
C38 C39 1.530(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N6 1.422(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N6 1.464(6) . ?
C40 C41 1.502(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N7 1.466(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N7 1.273(5) . ?
C42 C43 1.453(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(6) . ?
C43 C48 1.404(5) . ?
C44 C45 1.381(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(6) . ?
C46 H46 0.9500 . ?
C47 O10 1.374(5) . ?
C47 C48 1.427(6) . ?
C48 O9 1.324(5) . ?
C49 N6 1.435(5) . ?
C49 C50 1.516(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N8 1.472(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N8 1.280(6) . ?
C51 C52 1.451(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(6) . ?
C52 C57 1.430(5) . ?
C53 C54 1.370(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 O12 1.361(5) . ?
C56 C57 1.410(6) . ?
C57 O11 1.320(5) . ?
C58 O7 1.435(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O10 1.416(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O12 1.417(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Dy1 O3 2.329(2) . ?
Dy1 O11 2.337(3) . ?
Dy1 O5 2.371(3) . ?
Dy1 O2 2.378(3) . ?
Dy1 O9 2.378(3) . ?
Dy1 O8 2.386(3) . ?
Dy1 Ni1 3.2723(5) . ?
Dy1 Ni2 3.2881(5) . ?
N1 Ni1 2.078(3) . ?
N3 Ni1 2.086(3) . ?
N4 Ni1 2.105(4) . ?
N5 Ni2 2.094(3) . ?
N7 Ni2 2.118(3) . ?
N8 Ni2 2.094(3) . ?
Ni1 O3 2.069(3) . ?
Ni1 O5 2.072(3) . ?
Ni1 O2 2.084(3) . ?
Ni2 O9 2.065(3) . ?
Ni2 O11 2.069(3) . ?
Ni2 O8 2.079(3) . ?
N9 O15 1.210(7) . ?
N9 O14 1.277(7) . ?
N9 O13 1.278(8) . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H2WC 0.8499 . ?
O3W H3WD 0.8500 . ?
O3W H3WC 0.8500 . ?

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 C1 C2 119.3(3) . . ?
O2 C1 C6 123.2(4) . . ?
C2 C1 C6 117.5(4) . . ?
O1 C2 C3 125.2(4) . . ?
O1 C2 C1 111.8(4) . . ?
C3 C2 C1 123.0(4) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 115.8(4) . . ?
C1 C6 C7 124.4(4) . . ?
N1 C7 C6 128.0(4) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N1 C8 C9 109.6(3) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 C8 114.0(4) . . ?
N2 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 C11 112.4(4) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C10 110.2(4) . . ?
N3 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C13 129.6(4) . . ?
N3 C12 H12 115.2 . . ?
C13 C12 H12 115.2 . . ?
C18 C13 C14 120.4(4) . . ?
C18 C13 C12 122.2(4) . . ?
C14 C13 C12 116.8(4) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O4 C17 C16 126.2(4) . . ?
O4 C17 C18 111.9(3) . . ?
C16 C17 C18 121.8(4) . . ?
O3 C18 C13 124.6(4) . . ?
O3 C18 C17 117.9(3) . . ?
C13 C18 C17 117.5(4) . . ?
N2 C19 C20 112.8(4) . . ?
N2 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 C19 111.2(4) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 129.0(4) . . ?
N4 C21 H21 115.5 . . ?
C22 C21 H21 115.5 . . ?
C23 C22 C27 119.5(4) . . ?
C23 C22 C21 117.6(4) . . ?
C27 C22 C21 122.3(4) . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 O6 126.9(4) . . ?
C25 C26 C27 122.2(4) . . ?
O6 C26 C27 110.9(4) . . ?
O5 C27 C22 124.5(4) . . ?
O5 C27 C26 118.8(4) . . ?
C22 C27 C26 116.6(4) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C36 124.7(3) . . ?
O8 C31 C32 118.1(3) . . ?
C36 C31 C32 117.2(4) . . ?
C33 C32 O7 125.4(4) . . ?
C33 C32 C31 122.4(4) . . ?
O7 C32 C31 112.2(3) . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 119.3(3) . . ?
C31 C36 C37 123.0(4) . . ?
C35 C36 C37 117.4(4) . . ?
N5 C37 C36 129.8(4) . . ?
N5 C37 H37 115.1 . . ?
C36 C37 H37 115.1 . . ?
N5 C38 C39 110.2(3) . . ?
N5 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N5 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N6 C39 C38 112.9(3) . . ?
N6 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
N6 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N6 C40 C41 113.0(3) . . ?
N6 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N6 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N7 C41 C40 112.5(4) . . ?
N7 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
N7 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N7 C42 C43 129.1(4) . . ?
N7 C42 H42 115.5 . . ?
C43 C42 H42 115.5 . . ?
C44 C43 C48 120.0(4) . . ?
C44 C43 C42 116.7(4) . . ?
C48 C43 C42 122.9(4) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 O10 126.3(4) . . ?
C46 C47 C48 121.9(4) . . ?
O10 C47 C48 111.9(3) . . ?
O9 C48 C43 124.6(4) . . ?
O9 C48 C47 118.1(3) . . ?
C43 C48 C47 117.2(4) . . ?
N6 C49 C50 112.7(3) . . ?
N6 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
N6 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
N8 C50 C49 111.1(3) . . ?
N8 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
N8 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
N8 C51 C52 129.9(4) . . ?
N8 C51 H51 115.0 . . ?
C52 C51 H51 115.0 . . ?
C53 C52 C57 118.8(4) . . ?
C53 C52 C51 119.4(4) . . ?
C57 C52 C51 121.4(4) . . ?
C54 C53 C52 122.6(4) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 119.0(4) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
O12 C56 C55 126.1(4) . . ?
O12 C56 C57 112.5(4) . . ?
C55 C56 C57 121.4(4) . . ?
O11 C57 C56 117.3(4) . . ?
O11 C57 C52 124.6(4) . . ?
C56 C57 C52 117.9(4) . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 Dy1 O11 121.89(9) . . ?
O3 Dy1 O5 66.64(9) . . ?
O11 Dy1 O5 112.06(9) . . ?
O3 Dy1 O2 66.21(9) . . ?
O11 Dy1 O2 170.94(9) . . ?
O5 Dy1 O2 66.17(9) . . ?
O3 Dy1 O9 110.65(9) . . ?
O11 Dy1 O9 65.80(9) . . ?
O5 Dy1 O9 175.38(9) . . ?
O2 Dy1 O9 116.62(9) . . ?
O3 Dy1 O8 170.15(10) . . ?
O11 Dy1 O8 65.84(9) . . ?
O5 Dy1 O8 117.62(9) . . ?
O2 Dy1 O8 106.61(9) . . ?
O9 Dy1 O8 65.69(9) . . ?
O3 Dy1 Ni1 38.97(6) . . ?
O11 Dy1 Ni1 144.02(7) . . ?
O5 Dy1 Ni1 39.14(6) . . ?
O2 Dy1 Ni1 39.44(7) . . ?
O9 Dy1 Ni1 140.69(6) . . ?
O8 Dy1 Ni1 138.64(6) . . ?
O3 Dy1 Ni2 142.76(6) . . ?
O11 Dy1 Ni2 38.71(6) . . ?
O5 Dy1 Ni2 141.83(6) . . ?
O2 Dy1 Ni2 137.66(7) . . ?
O9 Dy1 Ni2 38.70(6) . . ?
O8 Dy1 Ni2 39.08(6) . . ?
Ni1 Dy1 Ni2 177.075(15) . . ?
C7 N1 C8 113.7(3) . . ?
C7 N1 Ni1 125.0(3) . . ?
C8 N1 Ni1 121.3(3) . . ?
C9 N2 C19 119.7(4) . . ?
C9 N2 C10 119.8(4) . . ?
C19 N2 C10 119.0(4) . . ?
C12 N3 C11 114.0(3) . . ?
C12 N3 Ni1 123.1(3) . . ?
C11 N3 Ni1 122.2(3) . . ?
C21 N4 C20 114.3(4) . . ?
C21 N4 Ni1 124.0(3) . . ?
C20 N4 Ni1 121.3(3) . . ?
C37 N5 C38 113.9(3) . . ?
C37 N5 Ni2 123.5(3) . . ?
C38 N5 Ni2 122.4(3) . . ?
C39 N6 C49 119.1(4) . . ?
C39 N6 C40 121.2(4) . . ?
C49 N6 C40 117.6(4) . . ?
C42 N7 C41 114.9(3) . . ?
C42 N7 Ni2 123.2(3) . . ?
C41 N7 Ni2 121.1(3) . . ?
C51 N8 C50 113.7(4) . . ?
C51 N8 Ni2 123.7(3) . . ?
C50 N8 Ni2 122.0(3) . . ?
O3 Ni1 O5 77.14(10) . . ?
O3 Ni1 N1 164.65(12) . . ?
O5 Ni1 N1 98.11(12) . . ?
O3 Ni1 N3 87.23(11) . . ?
O5 Ni1 N3 164.30(12) . . ?
N1 Ni1 N3 96.64(13) . . ?
O3 Ni1 O2 76.49(10) . . ?
O5 Ni1 O2 77.17(11) . . ?
N1 Ni1 O2 88.25(12) . . ?
N3 Ni1 O2 97.97(12) . . ?
O3 Ni1 N4 98.51(12) . . ?
O5 Ni1 N4 87.57(12) . . ?
N1 Ni1 N4 95.83(14) . . ?
N3 Ni1 N4 96.27(14) . . ?
O2 Ni1 N4 164.63(12) . . ?
O3 Ni1 Dy1 45.06(7) . . ?
O5 Ni1 Dy1 46.23(7) . . ?
N1 Ni1 Dy1 121.75(9) . . ?
N3 Ni1 Dy1 120.13(9) . . ?
O2 Ni1 Dy1 46.45(7) . . ?
N4 Ni1 Dy1 120.24(9) . . ?
O9 Ni2 O11 76.59(11) . . ?
O9 Ni2 O8 77.15(10) . . ?
O11 Ni2 O8 76.47(10) . . ?
O9 Ni2 N8 164.01(12) . . ?
O11 Ni2 N8 87.48(12) . . ?
O8 Ni2 N8 97.95(12) . . ?
O9 Ni2 N5 98.15(12) . . ?
O11 Ni2 N5 164.46(12) . . ?
O8 Ni2 N5 88.15(12) . . ?
N8 Ni2 N5 96.89(13) . . ?
O9 Ni2 N7 87.52(11) . . ?
O11 Ni2 N7 98.79(12) . . ?
O8 Ni2 N7 164.61(12) . . ?
N8 Ni2 N7 96.44(13) . . ?
N5 Ni2 N7 95.54(13) . . ?
O9 Ni2 Dy1 46.08(7) . . ?
O11 Ni2 Dy1 44.95(7) . . ?
O8 Ni2 Dy1 46.33(7) . . ?
N8 Ni2 Dy1 120.08(9) . . ?
N5 Ni2 Dy1 121.44(9) . . ?
N7 Ni2 Dy1 120.51(9) . . ?
C2 O1 C28 117.3(3) . . ?
C1 O2 Ni1 128.1(2) . . ?
C1 O2 Dy1 132.7(2) . . ?
Ni1 O2 Dy1 94.10(11) . . ?
C18 O3 Ni1 127.8(2) . . ?
C18 O3 Dy1 132.8(2) . . ?
Ni1 O3 Dy1 95.97(10) . . ?
C17 O4 C29 117.0(3) . . ?
C27 O5 Ni1 128.0(2) . . ?
C27 O5 Dy1 132.6(2) . . ?
Ni1 O5 Dy1 94.63(10) . . ?
C26 O6 C30 116.4(3) . . ?
C32 O7 C58 118.4(3) . . ?
C31 O8 Ni2 127.7(2) . . ?
C31 O8 Dy1 132.7(2) . . ?
Ni2 O8 Dy1 94.60(10) . . ?
C48 O9 Ni2 127.5(2) . . ?
C48 O9 Dy1 133.3(2) . . ?
Ni2 O9 Dy1 95.22(10) . . ?
C47 O10 C59 117.2(3) . . ?
C57 O11 Ni2 128.0(2) . . ?
C57 O11 Dy1 132.1(2) . . ?
Ni2 O11 Dy1 96.34(11) . . ?
C56 O12 C60 117.4(3) . . ?
O15 N9 O14 118.8(7) . . ?
O15 N9 O13 130.1(7) . . ?
O14 N9 O13 111.1(7) . . ?
H1WB O1W H1WC 109.5 . . ?
H2WB O2W H2WC 109.5 . . ?
H3WD O3W H3WC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O1 2.3(5) . . . . ?
C6 C1 C2 O1 -176.2(3) . . . . ?
O2 C1 C2 C3 -178.9(4) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
O1 C2 C3 C4 175.2(4) . . . . ?
C1 C2 C3 C4 -3.4(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C1 -2.2(6) . . . . ?
C4 C5 C6 C7 -174.4(4) . . . . ?
O2 C1 C6 C5 -178.2(4) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
O2 C1 C6 C7 -6.7(6) . . . . ?
C2 C1 C6 C7 171.7(4) . . . . ?
C5 C6 C7 N1 -177.7(4) . . . . ?
C1 C6 C7 N1 10.6(7) . . . . ?
N1 C8 C9 N2 -61.1(5) . . . . ?
N2 C10 C11 N3 -59.4(5) . . . . ?
N3 C12 C13 C18 8.3(8) . . . . ?
N3 C12 C13 C14 179.8(5) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
C12 C13 C14 C15 -172.2(5) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 O4 174.8(5) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C14 C13 C18 O3 179.3(4) . . . . ?
C12 C13 C18 O3 -9.5(7) . . . . ?
C14 C13 C18 C17 -2.4(6) . . . . ?
C12 C13 C18 C17 168.8(4) . . . . ?
O4 C17 C18 O3 4.9(5) . . . . ?
C16 C17 C18 O3 -177.8(4) . . . . ?
O4 C17 C18 C13 -173.5(4) . . . . ?
C16 C17 C18 C13 3.7(6) . . . . ?
N2 C19 C20 N4 -59.2(5) . . . . ?
N4 C21 C22 C23 -179.1(4) . . . . ?
N4 C21 C22 C27 10.0(7) . . . . ?
C27 C22 C23 C24 0.2(7) . . . . ?
C21 C22 C23 C24 -170.9(4) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 O6 175.3(4) . . . . ?
C24 C25 C26 C27 -2.0(7) . . . . ?
C23 C22 C27 O5 179.9(4) . . . . ?
C21 C22 C27 O5 -9.4(6) . . . . ?
C23 C22 C27 C26 -3.1(6) . . . . ?
C21 C22 C27 C26 167.6(4) . . . . ?
C25 C26 C27 O5 -178.8(4) . . . . ?
O6 C26 C27 O5 3.5(5) . . . . ?
C25 C26 C27 C22 4.0(6) . . . . ?
O6 C26 C27 C22 -173.7(3) . . . . ?
O8 C31 C32 C33 -177.9(4) . . . . ?
C36 C31 C32 C33 4.4(6) . . . . ?
O8 C31 C32 O7 2.3(5) . . . . ?
C36 C31 C32 O7 -175.5(4) . . . . ?
O7 C32 C33 C34 175.9(4) . . . . ?
C31 C32 C33 C34 -3.9(6) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 2.5(7) . . . . ?
O8 C31 C36 C35 -178.9(4) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
O8 C31 C36 C37 -6.1(7) . . . . ?
C32 C31 C36 C37 171.5(4) . . . . ?
C34 C35 C36 C31 -2.0(6) . . . . ?
C34 C35 C36 C37 -175.2(4) . . . . ?
C31 C36 C37 N5 9.2(7) . . . . ?
C35 C36 C37 N5 -177.8(4) . . . . ?
N5 C38 C39 N6 -60.3(5) . . . . ?
N6 C40 C41 N7 -57.0(5) . . . . ?
N7 C42 C43 C44 -178.9(4) . . . . ?
N7 C42 C43 C48 8.2(7) . . . . ?
C48 C43 C44 C45 1.4(6) . . . . ?
C42 C43 C44 C45 -171.7(4) . . . . ?
C43 C44 C45 C46 1.8(7) . . . . ?
C44 C45 C46 C47 -2.1(7) . . . . ?
C45 C46 C47 O10 176.6(4) . . . . ?
C45 C46 C47 C48 -0.8(6) . . . . ?
C44 C43 C48 O9 178.3(4) . . . . ?
C42 C43 C48 O9 -9.1(6) . . . . ?
C44 C43 C48 C47 -4.0(6) . . . . ?
C42 C43 C48 C47 168.6(4) . . . . ?
C46 C47 C48 O9 -178.4(4) . . . . ?
O10 C47 C48 O9 3.9(5) . . . . ?
C46 C47 C48 C43 3.8(6) . . . . ?
O10 C47 C48 C43 -174.0(3) . . . . ?
N6 C49 C50 N8 -59.1(5) . . . . ?
N8 C51 C52 C53 -179.6(4) . . . . ?
N8 C51 C52 C57 7.1(7) . . . . ?
C57 C52 C53 C54 1.8(6) . . . . ?
C51 C52 C53 C54 -171.7(4) . . . . ?
C52 C53 C54 C55 1.9(7) . . . . ?
C53 C54 C55 C56 -1.4(7) . . . . ?
C54 C55 C56 O12 175.4(4) . . . . ?
C54 C55 C56 C57 -2.8(6) . . . . ?
O12 C56 C57 O11 3.5(5) . . . . ?
C55 C56 C57 O11 -178.0(4) . . . . ?
O12 C56 C57 C52 -172.0(3) . . . . ?
C55 C56 C57 C52 6.4(6) . . . . ?
C53 C52 C57 O11 179.0(4) . . . . ?
C51 C52 C57 O11 -7.7(6) . . . . ?
C53 C52 C57 C56 -5.8(6) . . . . ?
C51 C52 C57 C56 167.5(4) . . . . ?
C6 C7 N1 C8 -179.4(4) . . . . ?
C6 C7 N1 Ni1 3.9(6) . . . . ?
C9 C8 N1 C7 -93.6(4) . . . . ?
C9 C8 N1 Ni1 83.3(4) . . . . ?
C8 C9 N2 C19 -74.1(5) . . . . ?
C8 C9 N2 C10 120.0(4) . . . . ?
C20 C19 N2 C9 117.1(4) . . . . ?
C20 C19 N2 C10 -76.9(5) . . . . ?
C11 C10 N2 C9 -74.4(5) . . . . ?
C11 C10 N2 C19 119.6(4) . . . . ?
C13 C12 N3 C11 -177.3(4) . . . . ?
C13 C12 N3 Ni1 12.3(7) . . . . ?
C10 C11 N3 C12 -87.1(5) . . . . ?
C10 C11 N3 Ni1 83.5(4) . . . . ?
C22 C21 N4 C20 -178.3(4) . . . . ?
C22 C21 N4 Ni1 8.7(6) . . . . ?
C19 C20 N4 C21 -90.1(5) . . . . ?
C19 C20 N4 Ni1 83.1(4) . . . . ?
C36 C37 N5 C38 -180.0(4) . . . . ?
C36 C37 N5 Ni2 5.5(6) . . . . ?
C39 C38 N5 C37 -92.8(4) . . . . ?
C39 C38 N5 Ni2 81.8(4) . . . . ?
C38 C39 N6 C49 121.4(4) . . . . ?
C38 C39 N6 C40 -75.4(5) . . . . ?
C50 C49 N6 C39 -76.6(5) . . . . ?
C50 C49 N6 C40 119.6(4) . . . . ?
C41 C40 N6 C39 117.5(4) . . . . ?
C41 C40 N6 C49 -79.1(5) . . . . ?
C43 C42 N7 C41 -178.0(4) . . . . ?
C43 C42 N7 Ni2 11.7(6) . . . . ?
C40 C41 N7 C42 -88.9(5) . . . . ?
C40 C41 N7 Ni2 81.8(4) . . . . ?
C52 C51 N8 C50 -177.3(4) . . . . ?
C52 C51 N8 Ni2 11.9(6) . . . . ?
C49 C50 N8 C51 -88.8(4) . . . . ?
C49 C50 N8 Ni2 82.1(4) . . . . ?
C3 C2 O1 C28 11.2(6) . . . . ?
C1 C2 O1 C28 -170.1(3) . . . . ?
C2 C1 O2 Ni1 170.8(3) . . . . ?
C6 C1 O2 Ni1 -10.8(6) . . . . ?
C2 C1 O2 Dy1 -41.4(5) . . . . ?
C6 C1 O2 Dy1 137.0(3) . . . . ?
C13 C18 O3 Ni1 -10.5(6) . . . . ?
C17 C18 O3 Ni1 171.2(3) . . . . ?
C13 C18 O3 Dy1 143.4(3) . . . . ?
C17 C18 O3 Dy1 -34.9(5) . . . . ?
C16 C17 O4 C29 14.5(7) . . . . ?
C18 C17 O4 C29 -168.4(4) . . . . ?
C22 C27 O5 Ni1 -10.1(6) . . . . ?
C26 C27 O5 Ni1 172.9(3) . . . . ?
C22 C27 O5 Dy1 139.1(3) . . . . ?
C26 C27 O5 Dy1 -37.9(5) . . . . ?
C25 C26 O6 C30 11.0(6) . . . . ?
C27 C26 O6 C30 -171.5(3) . . . . ?
C33 C32 O7 C58 9.6(6) . . . . ?
C31 C32 O7 C58 -170.6(4) . . . . ?
C36 C31 O8 Ni2 -11.2(6) . . . . ?
C32 C31 O8 Ni2 171.3(3) . . . . ?
C36 C31 O8 Dy1 137.0(3) . . . . ?
C32 C31 O8 Dy1 -40.5(5) . . . . ?
C43 C48 O9 Ni2 -10.8(6) . . . . ?
C47 C48 O9 Ni2 171.6(3) . . . . ?
C43 C48 O9 Dy1 141.0(3) . . . . ?
C47 C48 O9 Dy1 -36.7(5) . . . . ?
C46 C47 O10 C59 14.2(6) . . . . ?
C48 C47 O10 C59 -168.2(4) . . . . ?
C56 C57 O11 Ni2 173.5(3) . . . . ?
C52 C57 O11 Ni2 -11.3(6) . . . . ?
C56 C57 O11 Dy1 -33.3(5) . . . . ?
C52 C57 O11 Dy1 141.9(3) . . . . ?
C55 C56 O12 C60 13.2(6) . . . . ?
C57 C56 O12 C60 -168.4(3) . . . . ?

_refine_diff_density_max         1.734
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.094

