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

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 2021668'
loop_
_audit_author_name
_audit_author_address
'Debashis Ray'
;IIT Kharagpur
India
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H79 Gd2 N4 Ni6 O30, 8 H2O'
_chemical_formula_sum            'C65 H95 Gd2 N4 Ni6 O38'
_chemical_formula_weight         2207.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.53(2)
_cell_length_b                   14.72(2)
_cell_length_c                   15.378(19)
_cell_angle_alpha                113.93(2)
_cell_angle_beta                 103.87(6)
_cell_angle_gamma                102.08(5)
_cell_volume                     2174(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      26.482
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1033
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      114.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             8932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SHELXL 2014/5 (Sheldrick, 2014)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+8.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, H10 of O10, H8 of O8, H9 of O9, All C(H,H)
  groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14C of O14
2. Restrained distances
 O14-C33
 1.45 with sigma of 0.05
 C31-O13 \\sim C31A-O13A
 with sigma of 0.02
 C31-O12 \\sim C31A-O12A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 Ni1-O14 \\sim Ni1-O14A
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
O13 \\sim O13A \\sim O12 \\sim O12A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C32 \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C31 \\sim C31A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O14) = Uanis(O14A)
4. Rigid body (RIGU) restrains
 C33, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O13(0.5) O12(0.5) H16B(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 O14A(0.5) H14A(0.5) H14B(0.5) O14(0.5) H14C(0.5) C31(0.5) C31A(0.5) O13A(0.5)
 O12A(0.5) C32A(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C33(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5)
6.a Ternary CH refined with riding coordinates:
 O11(H11), O9(H9), O8(H8)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B), O7(H7A,H7B)
6.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
6.d Aromatic/amide H refined with riding coordinates:
 O10(H10), C14(H14), C20(H20), C9(H9A), C13(H13), C24(H24), C3(H3), C26(H26),
 C19(H19), C5(H5), C18(H18), C27(H27), C12(H12), C29(H29), C11(H11A), C34(H34),
 C28(H28)
6.e Tetrahedral OH refined with riding coordinates:
 O14(H14C)
6.f X=CH2 refined with riding coordinates:
 O15(H15A,H15B), O14A(H14A,H14B)
6.g Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.38756(4) 0.27170(3) 0.46845(3) 0.05874(14) Uani 1 1 d . . . . .
Ni3 Ni 0.61225(8) 0.52239(7) 0.58759(7) 0.0492(2) Uani 1 1 d . . . . .
Ni1 Ni 0.68719(9) 0.35748(7) 0.65149(7) 0.0575(3) Uani 1 1 d D . . . .
Ni2 Ni 0.16671(9) 0.26174(7) 0.26373(7) 0.0557(2) Uani 1 1 d . . . . .
O13 O 0.3635(18) 0.1109(14) 0.2902(14) 0.111(5) Uani 0.5 1 d D U P A 1
O11 O 0.3629(4) 0.3213(3) 0.3375(3) 0.0523(11) Uani 1 1 d . . . . .
H11 H 0.4143 0.3011 0.2935 0.063 Uiso 1 1 calc R U . . .
O12 O 0.504(2) 0.1355(19) 0.4204(13) 0.102(8) Uani 0.5 1 d D U P A 1
O10 O 0.8137(4) 0.5816(4) 0.6294(4) 0.0554(12) Uani 1 1 d . . . . .
H10 H 0.8729 0.5501 0.6083 0.066 Uiso 1 1 calc R U . . .
O9 O 0.4184(4) 0.4561(3) 0.5397(3) 0.0506(11) Uani 1 1 d . . . . .
H9 H 0.3750 0.4861 0.5880 0.061 Uiso 1 1 calc R U . . .
O8 O 0.6071(4) 0.3711(4) 0.5243(4) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.6470 0.3510 0.4715 0.066 Uiso 1 1 calc R U . . .
O2 O 0.5012(5) 0.2764(4) 0.6178(4) 0.0592(12) Uani 1 1 d . . . . .
O5 O 0.1726(5) 0.2212(4) 0.3768(4) 0.0608(13) Uani 1 1 d . . . . .
O3 O 0.8625(5) 0.4498(4) 0.6852(4) 0.0627(13) Uani 1 1 d . . . . .
O1 O 0.2878(5) 0.3136(4) 0.6105(4) 0.0684(14) Uani 1 1 d . . . . .
O6 O 0.1701(5) 0.3164(4) 0.1655(4) 0.0705(14) Uani 1 1 d . . . . .
O4 O 0.2459(5) 0.0997(4) 0.4463(4) 0.0699(14) Uani 1 1 d . . . . .
O15 O 0.1683(6) 0.1149(4) 0.1646(4) 0.0836(17) Uani 1 1 d . . . . .
H15A H 0.1701 0.1010 0.0990 0.100 Uiso 1 1 calc R U . . .
H15B H 0.1672 0.0619 0.1849 0.100 Uiso 1 1 calc R U . . .
N1 N 0.7454(6) 0.3334(5) 0.7705(5) 0.0696(18) Uani 1 1 d . . . . .
N2 N -0.0234(6) 0.2069(5) 0.2075(5) 0.0677(17) Uani 1 1 d . . . . .
C22 C 0.0820(7) 0.1342(6) 0.3586(6) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.9674(7) 0.4796(6) 0.7648(6) 0.0630(19) Uani 1 1 d . . . . .
C2 C 0.3498(8) 0.3080(6) 0.6957(6) 0.068(2) Uani 1 1 d . . . . .
C14 C 1.0789(8) 0.5505(7) 0.7776(6) 0.071(2) Uani 1 1 d . . . . .
H14 H 1.0778 0.5776 0.7310 0.085 Uiso 1 1 calc R U . . .
C21 C -0.0461(8) 0.1102(6) 0.3053(6) 0.071(2) Uani 1 1 d . . . . .
C7 C 0.4627(8) 0.2872(6) 0.6960(6) 0.063(2) Uani 1 1 d . . . . .
C17 C 0.1168(8) 0.0681(6) 0.3962(6) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.9697(7) 0.4414(6) 0.8347(6) 0.064(2) Uani 1 1 d . . . . .
C20 C -0.1348(9) 0.0185(8) 0.2895(7) 0.091(3) Uani 1 1 d . . . . .
H20 H -0.2222 -0.0005 0.2515 0.110 Uiso 1 1 calc R U . . .
C9 C 0.8603(9) 0.3688(6) 0.8323(6) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.8757 0.3453 0.8817 0.089 Uiso 1 1 calc R U . . .
C13 C 1.1903(9) 0.5822(8) 0.8562(7) 0.084(3) Uani 1 1 d . . . . .
H13 H 1.2655 0.6310 0.8639 0.101 Uiso 1 1 calc R U . . .
C24 C -0.0909(8) 0.1847(6) 0.1168(7) 0.073(2) Uani 1 1 d . . . . .
H24 H -0.1806 0.1542 0.0954 0.087 Uiso 1 1 calc R U . . .
C23 C -0.0886(8) 0.1865(8) 0.2718(7) 0.077(2) Uani 1 1 d . . . . .
H23A H -0.1817 0.1559 0.2335 0.092 Uiso 1 1 calc R U . . .
H23B H -0.0705 0.2543 0.3330 0.092 Uiso 1 1 calc R U . . .
C25 C -0.0413(8) 0.2024(7) 0.0453(6) 0.070(2) Uani 1 1 d . . . . .
C6 C 0.5333(9) 0.2783(6) 0.7781(6) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.6524(9) 0.2530(7) 0.7768(7) 0.086(3) Uani 1 1 d . . . . .
H8A H 0.6909 0.2493 0.8395 0.103 Uiso 1 1 calc R U . . .
H8B H 0.6307 0.1828 0.7175 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0853(8) 0.2651(6) 0.0708(6) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.3072(9) 0.3209(7) 0.7755(7) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.2308 0.3357 0.7752 0.103 Uiso 1 1 calc R U . . .
C26 C -0.1237(9) 0.1483(7) -0.0575(7) 0.084(3) Uani 1 1 d . . . . .
H26 H -0.2089 0.1064 -0.0753 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0971(11) -0.0441(8) 0.3281(8) 0.099(3) Uani 1 1 d . . . . .
H19 H -0.1591 -0.1051 0.3178 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4884(10) 0.2904(8) 0.8558(7) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.5350 0.2836 0.9114 0.117 Uiso 1 1 calc R U . . .
C18 C 0.0276(10) -0.0203(7) 0.3811(7) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.0527 -0.0643 0.4074 0.101 Uiso 1 1 calc R U . . .
C1 C 0.1703(9) 0.3314(9) 0.6023(8) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.1835 0.3987 0.6607 0.151 Uiso 1 1 calc R U . . .
H1B H 0.1092 0.2736 0.6017 0.151 Uiso 1 1 calc R U . . .
H1C H 0.1369 0.3342 0.5389 0.151 Uiso 1 1 calc R U . . .
C27 C -0.0838(11) 0.1545(8) -0.1321(7) 0.097(3) Uani 1 1 d . . . . .
H27 H -0.1404 0.1159 -0.2013 0.116 Uiso 1 1 calc R U . . .
C12 C 1.1931(10) 0.5429(8) 0.9244(8) 0.097(3) Uani 1 1 d . . . . .
H12 H 1.2702 0.5645 0.9790 0.116 Uiso 1 1 calc R U . . .
C29 C 0.1205(9) 0.2733(7) -0.0064(7) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.2032 0.3190 0.0103 0.097 Uiso 1 1 calc R U . . .
C11 C 1.0847(9) 0.4730(8) 0.9127(7) 0.088(3) Uani 1 1 d . . . . .
H11A H 1.0877 0.4451 0.9588 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2895(10) 0.0308(7) 0.4798(8) 0.095(3) Uani 1 1 d . . . . .
H16A H 0.3826 0.0595 0.5118 0.142 Uiso 1 1 calc R U . . .
H16B H 0.2630 -0.0397 0.4211 0.142 Uiso 0.5 1 calc R U P . .
H16C H 0.2527 0.0255 0.5295 0.142 Uiso 1 1 calc R U . . .
C34 C 0.3788(11) 0.3118(9) 0.8553(8) 0.106(4) Uani 1 1 d . . . . .
H34 H 0.3515 0.3206 0.9108 0.127 Uiso 1 1 calc R U . . .
C28 C 0.0387(11) 0.2169(8) -0.1070(7) 0.094(3) Uani 1 1 d . . . . .
H28 H 0.0669 0.2211 -0.1589 0.113 Uiso 1 1 calc R U . . .
C32 C 0.497(3) 0.016(3) 0.254(2) 0.107(10) Uani 0.5 1 d D U P A 1
H32A H 0.4428 -0.0064 0.1837 0.161 Uiso 0.5 1 calc R U P A 1
H32B H 0.5860 0.0504 0.2643 0.161 Uiso 0.5 1 calc R U P A 1
H32C H 0.4906 -0.0458 0.2642 0.161 Uiso 0.5 1 calc R U P A 1
O7 O 0.6513(4) 0.5063(4) 0.7248(3) 0.0563(12) Uani 1 1 d . . . . .
H7A H 0.5771 0.4977 0.7461 0.068 Uiso 1 1 calc R U . . .
H7B H 0.7270 0.5643 0.7825 0.068 Uiso 1 1 calc R U . . .
O14A O 0.697(4) 0.2060(19) 0.563(3) 0.078(4) Uani 0.5 1 d D . P B 1
H14A H 0.7227 0.1666 0.5946 0.093 Uiso 0.5 1 calc R U P B 1
H14B H 0.6750 0.1780 0.4909 0.093 Uiso 0.5 1 calc R U P B 1
O14 O 0.725(4) 0.2276(19) 0.554(3) 0.078(4) Uani 0.5 1 d D U P B 2
H14C H 0.6604 0.1825 0.5027 0.117 Uiso 0.5 1 calc R U P B 2
C31 C 0.456(3) 0.094(3) 0.3288(19) 0.075(8) Uani 0.5 1 d D U P A 1
C31A C 0.451(3) 0.081(3) 0.3029(18) 0.075(10) Uani 0.5 1 d D U P A 2
O13A O 0.3631(19) 0.0620(17) 0.2278(14) 0.169(11) Uani 0.5 1 d D U P A 2
O12A O 0.470(2) 0.1480(15) 0.3891(12) 0.075(5) Uani 0.5 1 d D U P A 2
C32A C 0.548(3) 0.026(2) 0.292(2) 0.100(9) Uani 0.5 1 d D U P A 2
H32D H 0.5238 -0.0261 0.2202 0.149 Uiso 0.5 1 calc R U P A 2
H32E H 0.6320 0.0784 0.3155 0.149 Uiso 0.5 1 calc R U P A 2
H32F H 0.5508 -0.0103 0.3334 0.149 Uiso 0.5 1 calc R U P A 2
C33 C 0.832(3) 0.2209(19) 0.533(2) 0.146(11) Uani 0.5 1 d D U P B 2
H33A H 0.9074 0.2635 0.5957 0.218 Uiso 0.5 1 calc R U P B 2
H33B H 0.8387 0.2476 0.4844 0.218 Uiso 0.5 1 calc R U P B 2
H33C H 0.8278 0.1469 0.5023 0.218 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Ni3 3.453(5) . ?
Gd1 O13 2.700(18) . ?
Gd1 O11 2.382(5) . ?
Gd1 O12 2.60(3) . ?
Gd1 O9 2.385(5) . ?
Gd1 O8 2.382(6) . ?
Gd1 O2 2.321(5) . ?
Gd1 O5 2.321(6) . ?
Gd1 O1 2.624(6) . ?
Gd1 O4 2.549(6) . ?
Gd1 C31 3.03(3) . ?
Gd1 O12A 2.27(2) . ?
Ni3 Gd1 3.471(4) 2_666 ?
Ni3 Ni3 2.983(5) 2_666 ?
Ni3 O11 2.030(5) 2_666 ?
Ni3 O10 2.134(6) . ?
Ni3 O9 2.051(6) . ?
Ni3 O9 2.068(5) 2_666 ?
Ni3 O8 2.017(5) . ?
Ni3 O7 2.169(5) . ?
Ni1 O8 2.061(5) . ?
Ni1 O2 2.047(6) . ?
Ni1 O3 1.995(6) . ?
Ni1 N1 1.991(7) . ?
Ni1 O7 2.200(5) . ?
Ni1 O14A 2.13(2) . ?
Ni1 O14 2.10(2) . ?
Ni2 O11 2.076(6) . ?
Ni2 O10 2.145(5) 2_666 ?
Ni2 O5 2.046(5) . ?
Ni2 O6 1.983(5) . ?
Ni2 O15 2.087(6) . ?
Ni2 N2 1.997(7) . ?
O13 C31 1.216(19) . ?
O11 Ni3 2.030(5) 2_666 ?
O11 H11 1.0000 . ?
O12 C31 1.20(2) . ?
O10 Ni2 2.145(5) 2_666 ?
O10 H10 0.9500 . ?
O9 Ni3 2.068(5) 2_666 ?
O9 H9 1.0000 . ?
O8 H8 1.0000 . ?
O2 C7 1.340(9) . ?
O5 C22 1.348(9) . ?
O3 C15 1.336(9) . ?
O1 C2 1.378(9) . ?
O1 C1 1.419(10) . ?
O6 C30 1.327(9) . ?
O4 C17 1.377(10) . ?
O4 C16 1.436(9) . ?
O15 H15A 0.9500 . ?
O15 H15B 0.9500 . ?
N1 C9 1.279(10) . ?
N1 C8 1.472(11) . ?
N2 C24 1.289(10) . ?
N2 C23 1.462(10) . ?
C22 C21 1.394(11) . ?
C22 C17 1.397(11) . ?
C15 C14 1.390(11) . ?
C15 C10 1.399(11) . ?
C2 C7 1.398(12) . ?
C2 C3 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(12) . ?
C21 C20 1.402(12) . ?
C21 C23 1.532(12) . ?
C7 C6 1.400(11) . ?
C17 C18 1.373(11) . ?
C10 C9 1.455(12) . ?
C10 C11 1.393(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(14) . ?
C9 H9A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.385(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.442(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C30 1.415(11) . ?
C25 C26 1.406(11) . ?
C6 C8 1.499(13) . ?
C6 C5 1.374(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C30 C29 1.384(11) . ?
C3 H3 0.9500 . ?
C3 C34 1.379(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(14) . ?
C5 H5 0.9500 . ?
C5 C34 1.364(15) . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.377(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.362(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(12) . ?
C11 H11A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.52(2) . ?
O7 H7A 0.9900 . ?
O7 H7B 0.9900 . ?
O14A H14A 0.9500 . ?
O14A H14B 0.9500 . ?
O14 H14C 0.8400 . ?
O14 C33 1.37(3) . ?
C31A O13A 1.221(18) . ?
C31A O12A 1.22(2) . ?
C31A C32A 1.521(19) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Gd1 Ni3 124.6(4) . . ?
O13 Gd1 C31 23.6(4) . . ?
O11 Gd1 Ni3 76.38(14) . . ?
O11 Gd1 O13 68.7(4) . . ?
O11 Gd1 O12 104.0(5) . . ?
O11 Gd1 O9 70.28(17) . . ?
O11 Gd1 O1 129.30(18) . . ?
O11 Gd1 O4 123.79(18) . . ?
O11 Gd1 C31 84.9(7) . . ?
O12 Gd1 Ni3 107.8(6) . . ?
O12 Gd1 O13 46.4(5) . . ?
O12 Gd1 O1 125.9(5) . . ?
O12 Gd1 C31 23.1(4) . . ?
O9 Gd1 Ni3 35.54(13) . . ?
O9 Gd1 O13 138.4(4) . . ?
O9 Gd1 O12 143.2(6) . . ?
O9 Gd1 O1 74.19(16) . . ?
O9 Gd1 O4 141.38(18) . . ?
O9 Gd1 C31 145.1(10) . . ?
O8 Gd1 Ni3 34.68(12) . . ?
O8 Gd1 O13 99.0(4) . . ?
O8 Gd1 O11 84.53(17) . . ?
O8 Gd1 O12 73.1(6) . . ?
O8 Gd1 O9 70.16(18) . . ?
O8 Gd1 O1 115.69(19) . . ?
O8 Gd1 O4 140.16(17) . . ?
O8 Gd1 C31 83.7(9) . . ?
O2 Gd1 Ni3 80.54(15) . . ?
O2 Gd1 O13 117.3(4) . . ?
O2 Gd1 O11 154.22(17) . . ?
O2 Gd1 O12 72.3(4) . . ?
O2 Gd1 O9 97.03(17) . . ?
O2 Gd1 O8 69.89(18) . . ?
O2 Gd1 O1 63.6(2) . . ?
O2 Gd1 O4 80.32(19) . . ?
O2 Gd1 C31 95.2(5) . . ?
O5 Gd1 Ni3 126.83(14) . . ?
O5 Gd1 O13 79.6(4) . . ?
O5 Gd1 O11 70.44(17) . . ?
O5 Gd1 O12 119.6(5) . . ?
O5 Gd1 O9 93.37(17) . . ?
O5 Gd1 O8 153.77(17) . . ?
O5 Gd1 O2 134.19(18) . . ?
O5 Gd1 O1 76.9(2) . . ?
O5 Gd1 O4 64.58(19) . . ?
O5 Gd1 C31 101.2(6) . . ?
O1 Gd1 Ni3 94.60(14) . . ?
O1 Gd1 O13 140.8(4) . . ?
O1 Gd1 C31 139.9(9) . . ?
O4 Gd1 Ni3 159.51(13) . . ?
O4 Gd1 O13 71.5(4) . . ?
O4 Gd1 O12 73.0(6) . . ?
O4 Gd1 O1 70.23(18) . . ?
O4 Gd1 C31 73.0(10) . . ?
C31 Gd1 Ni3 116.1(9) . . ?
O12A Gd1 Ni3 110.3(7) . . ?
O12A Gd1 O11 91.5(5) . . ?
O12A Gd1 O9 143.1(6) . . ?
O12A Gd1 O8 76.5(7) . . ?
O12A Gd1 O2 85.8(4) . . ?
O12A Gd1 O5 110.9(6) . . ?
O12A Gd1 O1 136.8(5) . . ?
O12A Gd1 O4 75.5(6) . . ?
Gd1 Ni3 Gd1 128.97(9) . 2_666 ?
Ni3 Ni3 Gd1 64.79(9) 2_666 . ?
Ni3 Ni3 Gd1 64.18(7) 2_666 2_666 ?
O11 Ni3 Gd1 41.88(15) 2_666 2_666 ?
O11 Ni3 Gd1 143.01(15) 2_666 . ?
O11 Ni3 Ni3 93.34(15) 2_666 2_666 ?
O11 Ni3 O10 82.8(2) 2_666 . ?
O11 Ni3 O9 84.06(19) 2_666 2_666 ?
O11 Ni3 O9 100.9(2) 2_666 . ?
O11 Ni3 O7 94.10(19) 2_666 . ?
O10 Ni3 Gd1 85.27(14) . 2_666 ?
O10 Ni3 Gd1 133.97(14) . . ?
O10 Ni3 Ni3 135.06(15) . 2_666 ?
O10 Ni3 O7 86.26(19) . . ?
O9 Ni3 Gd1 42.52(13) . . ?
O9 Ni3 Gd1 42.21(12) 2_666 2_666 ?
O9 Ni3 Gd1 96.51(14) . 2_666 ?
O9 Ni3 Gd1 96.71(15) 2_666 . ?
O9 Ni3 Ni3 43.83(14) . 2_666 ?
O9 Ni3 Ni3 43.39(14) 2_666 2_666 ?
O9 Ni3 O10 176.08(18) . . ?
O9 Ni3 O10 91.79(19) 2_666 . ?
O9 Ni3 O9 87.2(2) . 2_666 ?
O9 Ni3 O7 94.83(19) . . ?
O9 Ni3 O7 177.48(18) 2_666 . ?
O8 Ni3 Gd1 141.32(15) . 2_666 ?
O8 Ni3 Gd1 42.21(16) . . ?
O8 Ni3 Ni3 92.92(15) . 2_666 ?
O8 Ni3 O11 173.58(18) . 2_666 ?
O8 Ni3 O10 91.8(2) . . ?
O8 Ni3 O9 99.56(19) . 2_666 ?
O8 Ni3 O9 84.6(2) . . ?
O8 Ni3 O7 82.12(19) . . ?
O7 Ni3 Gd1 85.80(15) . . ?
O7 Ni3 Gd1 135.88(13) . 2_666 ?
O7 Ni3 Ni3 138.64(15) . 2_666 ?
O8 Ni1 Gd1 41.94(14) . . ?
O8 Ni1 O7 80.37(19) . . ?
O8 Ni1 O14A 92.8(10) . . ?
O8 Ni1 O14 86.9(10) . . ?
O2 Ni1 Gd1 40.11(15) . . ?
O2 Ni1 O8 82.0(2) . . ?
O2 Ni1 O7 88.7(2) . . ?
O2 Ni1 O14A 85.6(9) . . ?
O2 Ni1 O14 96.3(10) . . ?
O3 Ni1 Gd1 136.54(16) . . ?
O3 Ni1 O8 94.6(2) . . ?
O3 Ni1 O2 173.74(19) . . ?
O3 Ni1 O7 85.5(2) . . ?
O3 Ni1 O14A 99.9(9) . . ?
O3 Ni1 O14 88.8(9) . . ?
N1 Ni1 Gd1 131.7(2) . . ?
N1 Ni1 O8 173.6(2) . . ?
N1 Ni1 O2 91.7(3) . . ?
N1 Ni1 O3 91.8(3) . . ?
N1 Ni1 O7 100.4(2) . . ?
N1 Ni1 O14A 85.8(10) . . ?
N1 Ni1 O14 92.9(9) . . ?
O7 Ni1 Gd1 84.76(15) . . ?
O14A Ni1 Gd1 86.9(12) . . ?
O14A Ni1 O7 171.6(12) . . ?
O14 Ni1 Gd1 90.3(12) . . ?
O14 Ni1 O7 165.6(7) . . ?
O11 Ni2 Gd1 42.17(14) . . ?
O11 Ni2 O10 81.4(2) . 2_666 ?
O11 Ni2 O15 92.7(2) . . ?
O10 Ni2 Gd1 85.11(15) 2_666 . ?
O5 Ni2 Gd1 40.22(15) . . ?
O5 Ni2 O11 82.3(2) . . ?
O5 Ni2 O10 88.1(2) . 2_666 ?
O5 Ni2 O15 92.1(2) . . ?
O6 Ni2 Gd1 136.75(17) . . ?
O6 Ni2 O11 94.6(2) . . ?
O6 Ni2 O10 86.4(2) . 2_666 ?
O6 Ni2 O5 174.1(2) . . ?
O6 Ni2 O15 93.1(3) . . ?
O6 Ni2 N2 90.8(3) . . ?
O15 Ni2 Gd1 91.20(19) . . ?
O15 Ni2 O10 174.0(2) . 2_666 ?
N2 Ni2 Gd1 132.3(2) . . ?
N2 Ni2 O11 173.7(2) . . ?
N2 Ni2 O10 95.7(2) . 2_666 ?
N2 Ni2 O5 92.0(3) . . ?
N2 Ni2 O15 90.3(3) . . ?
C31 O13 Gd1 93.8(17) . . ?
Gd1 O11 H11 116.6 . . ?
Ni3 O11 Gd1 103.5(2) 2_666 . ?
Ni3 O11 Ni2 99.0(2) 2_666 . ?
Ni3 O11 H11 116.6 2_666 . ?
Ni2 O11 Gd1 102.03(19) . . ?
Ni2 O11 H11 116.6 . . ?
C31 O12 Gd1 98.9(17) . . ?
Ni3 O10 Ni2 93.7(2) . 2_666 ?
Ni3 O10 H10 133.2 . . ?
Ni2 O10 H10 133.2 2_666 . ?
Gd1 O9 H9 118.5 . . ?
Ni3 O9 Gd1 101.9(2) . . ?
Ni3 O9 Gd1 102.17(19) 2_666 . ?
Ni3 O9 Ni3 92.8(2) . 2_666 ?
Ni3 O9 H9 118.5 2_666 . ?
Ni3 O9 H9 118.5 . . ?
Gd1 O8 H8 115.8 . . ?
Ni3 O8 Gd1 103.1(2) . . ?
Ni3 O8 Ni1 101.7(2) . . ?
Ni3 O8 H8 115.8 . . ?
Ni1 O8 Gd1 102.7(2) . . ?
Ni1 O8 H8 115.8 . . ?
Ni1 O2 Gd1 105.3(2) . . ?
C7 O2 Gd1 126.2(5) . . ?
C7 O2 Ni1 117.8(5) . . ?
Ni2 O5 Gd1 105.1(2) . . ?
C22 O5 Gd1 124.6(5) . . ?
C22 O5 Ni2 119.7(5) . . ?
C15 O3 Ni1 127.9(5) . . ?
C2 O1 Gd1 116.4(5) . . ?
C2 O1 C1 117.9(7) . . ?
C1 O1 Gd1 125.4(5) . . ?
C30 O6 Ni2 122.0(5) . . ?
C17 O4 Gd1 117.9(4) . . ?
C17 O4 C16 116.6(6) . . ?
C16 O4 Gd1 125.5(5) . . ?
Ni2 O15 H15A 120.0 . . ?
Ni2 O15 H15B 120.0 . . ?
H15A O15 H15B 120.0 . . ?
C9 N1 Ni1 125.7(6) . . ?
C9 N1 C8 116.9(7) . . ?
C8 N1 Ni1 116.5(5) . . ?
C24 N2 Ni2 123.8(6) . . ?
C24 N2 C23 118.5(7) . . ?
C23 N2 Ni2 117.6(5) . . ?
O5 C22 C21 121.5(7) . . ?
O5 C22 C17 119.3(7) . . ?
C21 C22 C17 119.2(7) . . ?
O3 C15 C14 118.5(7) . . ?
O3 C15 C10 122.7(7) . . ?
C14 C15 C10 118.9(7) . . ?
O1 C2 C7 114.0(7) . . ?
O1 C2 C3 124.7(9) . . ?
C3 C2 C7 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14 119.4 . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 C23 120.4(7) . . ?
C20 C21 C23 121.2(9) . . ?
O2 C7 C2 119.3(7) . . ?
O2 C7 C6 121.5(8) . . ?
C2 C7 C6 119.2(8) . . ?
O4 C17 C22 113.6(7) . . ?
C18 C17 O4 125.0(8) . . ?
C18 C17 C22 121.4(9) . . ?
C15 C10 C9 125.0(7) . . ?
C11 C10 C15 118.7(8) . . ?
C11 C10 C9 116.2(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.6 . . ?
N1 C9 C10 126.7(7) . . ?
N1 C9 H9A 116.7 . . ?
C10 C9 H9A 116.7 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.9(9) . . ?
C12 C13 H13 120.1 . . ?
N2 C24 H24 117.4 . . ?
N2 C24 C25 125.3(8) . . ?
C25 C24 H24 117.4 . . ?
N2 C23 C21 111.5(7) . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C21 C23 H23A 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C30 C25 C24 124.5(7) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C30 118.7(8) . . ?
C7 C6 C8 119.0(8) . . ?
C5 C6 C7 118.4(9) . . ?
C5 C6 C8 122.5(9) . . ?
N1 C8 C6 111.6(7) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O6 C30 C25 122.5(8) . . ?
O6 C30 C29 119.4(8) . . ?
C29 C30 C25 118.1(8) . . ?
C2 C3 H3 120.9 . . ?
C34 C3 C2 118.1(10) . . ?
C34 C3 H3 120.9 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.5 . . ?
C6 C5 H5 119.0 . . ?
C34 C5 C6 121.9(10) . . ?
C34 C5 H5 119.0 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(10) . . ?
C19 C18 H18 120.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(9) . . ?
C28 C27 H27 120.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.8(9) . . ?
C28 C29 H29 119.1 . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 C10 121.6(9) . . ?
C12 C11 H11A 119.2 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C34 H34 119.5 . . ?
C5 C34 C3 121.0(9) . . ?
C5 C34 H34 119.5 . . ?
C27 C28 C29 119.9(10) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
Ni3 O7 Ni1 92.79(19) . . ?
Ni3 O7 H7A 113.1 . . ?
Ni3 O7 H7B 113.1 . . ?
Ni1 O7 H7A 113.1 . . ?
Ni1 O7 H7B 113.1 . . ?
H7A O7 H7B 110.5 . . ?
Ni1 O14A H14A 120.0 . . ?
Ni1 O14A H14B 120.0 . . ?
H14A O14A H14B 120.0 . . ?
Ni1 O14 H14C 112.9 . . ?
C33 O14 Ni1 131(2) . . ?
C33 O14 H14C 109.5 . . ?
O13 C31 Gd1 62.7(15) . . ?
O13 C31 C32 115(2) . . ?
O12 C31 Gd1 58.0(15) . . ?
O12 C31 O13 120(3) . . ?
O12 C31 C32 125(2) . . ?
C32 C31 Gd1 171(3) . . ?
O13A C31A C32A 121(2) . . ?
O12A C31A O13A 123(2) . . ?
O12A C31A C32A 116(2) . . ?
C31A O12A Gd1 138.7(19) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O14 C33 H33A 109.5 . . ?
O14 C33 H33B 109.5 . . ?
O14 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Gd1 O13 C31 O12 11(5) . . . . ?
Gd1 O13 C31 C32 -171(4) . . . . ?
Gd1 O12 C31 O13 -11(5) . . . . ?
Gd1 O12 C31 C32 171(4) . . . . ?
Gd1 O2 C7 C2 -6.7(9) . . . . ?
Gd1 O2 C7 C6 173.4(5) . . . . ?
Gd1 O5 C22 C21 178.2(6) . . . . ?
Gd1 O5 C22 C17 -0.1(10) . . . . ?
Gd1 O1 C2 C7 4.0(8) . . . . ?
Gd1 O1 C2 C3 -175.8(6) . . . . ?
Gd1 O4 C17 C22 3.6(8) . . . . ?
Gd1 O4 C17 C18 -177.7(7) . . . . ?
Ni1 O2 C7 C2 132.4(6) . . . . ?
Ni1 O2 C7 C6 -47.5(8) . . . . ?
Ni1 O3 C15 C14 -175.7(5) . . . . ?
Ni1 O3 C15 C10 5.0(10) . . . . ?
Ni1 N1 C9 C10 6.2(13) . . . . ?
Ni1 N1 C8 C6 -57.5(9) . . . . ?
Ni2 O5 C22 C21 -42.6(9) . . . . ?
Ni2 O5 C22 C17 139.0(6) . . . . ?
Ni2 O6 C30 C25 31.3(10) . . . . ?
Ni2 O6 C30 C29 -149.3(6) . . . . ?
Ni2 N2 C24 C25 -4.5(12) . . . . ?
Ni2 N2 C23 C21 -55.8(8) . . . . ?
O2 C7 C6 C8 -1.8(11) . . . . ?
O2 C7 C6 C5 179.9(7) . . . . ?
O5 C22 C21 C20 -179.9(7) . . . . ?
O5 C22 C21 C23 -4.1(12) . . . . ?
O5 C22 C17 O4 -2.4(11) . . . . ?
O5 C22 C17 C18 178.8(7) . . . . ?
O3 C15 C14 C13 -178.4(7) . . . . ?
O3 C15 C10 C9 -2.0(13) . . . . ?
O3 C15 C10 C11 177.1(8) . . . . ?
O1 C2 C7 O2 0.9(10) . . . . ?
O1 C2 C7 C6 -179.2(6) . . . . ?
O1 C2 C3 C34 179.2(8) . . . . ?
O6 C30 C29 C28 176.2(9) . . . . ?
O4 C17 C18 C19 -178.4(8) . . . . ?
N2 C24 C25 C30 -12.9(14) . . . . ?
N2 C24 C25 C26 163.3(8) . . . . ?
C22 C21 C20 C19 2.0(14) . . . . ?
C22 C21 C23 N2 57.4(10) . . . . ?
C22 C17 C18 C19 0.2(14) . . . . ?
C15 C14 C13 C12 0.3(14) . . . . ?
C15 C10 C9 N1 -4.0(14) . . . . ?
C15 C10 C11 C12 2.5(14) . . . . ?
C2 C7 C6 C8 178.4(7) . . . . ?
C2 C7 C6 C5 0.0(11) . . . . ?
C2 C3 C34 C5 -0.2(15) . . . . ?
C14 C15 C10 C9 178.7(8) . . . . ?
C14 C15 C10 C11 -2.2(12) . . . . ?
C14 C13 C12 C11 0.0(15) . . . . ?
C21 C22 C17 O4 179.3(7) . . . . ?
C21 C22 C17 C18 0.5(12) . . . . ?
C21 C20 C19 C18 -1.3(16) . . . . ?
C7 C2 C3 C34 -0.6(13) . . . . ?
C7 C6 C8 N1 59.1(10) . . . . ?
C7 C6 C5 C34 -0.8(14) . . . . ?
C17 C22 C21 C20 -1.5(12) . . . . ?
C17 C22 C21 C23 174.3(7) . . . . ?
C10 C15 C14 C13 0.9(12) . . . . ?
C20 C21 C23 N2 -126.9(9) . . . . ?
C20 C19 C18 C17 0.2(15) . . . . ?
C9 N1 C8 C6 132.9(8) . . . . ?
C9 C10 C11 C12 -178.3(9) . . . . ?
C13 C12 C11 C10 -1.4(16) . . . . ?
C24 N2 C23 C21 121.6(8) . . . . ?
C24 C25 C30 O6 -2.0(13) . . . . ?
C24 C25 C30 C29 178.7(8) . . . . ?
C24 C25 C26 C27 -176.0(9) . . . . ?
C23 N2 C24 C25 178.4(8) . . . . ?
C23 C21 C20 C19 -173.8(9) . . . . ?
C25 C30 C29 C28 -4.5(14) . . . . ?
C25 C26 C27 C28 -1.5(15) . . . . ?
C6 C5 C34 C3 0.9(17) . . . . ?
C8 N1 C9 C10 174.7(8) . . . . ?
C8 C6 C5 C34 -179.0(9) . . . . ?
C30 C25 C26 C27 0.4(14) . . . . ?
C30 C29 C28 C27 3.4(15) . . . . ?
C3 C2 C7 O2 -179.2(7) . . . . ?
C3 C2 C7 C6 0.6(11) . . . . ?
C26 C25 C30 O6 -178.1(8) . . . . ?
C26 C25 C30 C29 2.5(12) . . . . ?
C26 C27 C28 C29 -0.3(16) . . . . ?
C5 C6 C8 N1 -122.7(9) . . . . ?
C1 O1 C2 C7 178.2(7) . . . . ?
C1 O1 C2 C3 -1.6(12) . . . . ?
C11 C10 C9 N1 176.9(9) . . . . ?
C16 O4 C17 C22 -175.2(7) . . . . ?
C16 O4 C17 C18 3.5(12) . . . . ?
O13A C31A O12A Gd1 -3(9) . . . . ?
C32A C31A O12A Gd1 173(2) . . . . ?

_smtbx_masks_special_details     ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.910 -0.410 -0.410 447.4 113.6 '8 H2O'
2 -0.024 0.240 0.687 9.1 0.0 ?
3 0.024 0.760 0.313 9.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_complex1            
;
PROBLEM: D-H Without Acceptor 
RESPONSE: the acceptor of hydrogen bonns is missing because of 
use of solvent mask procedure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2021678'
loop_
_audit_author_name
_audit_author_address
'Debashis Ray'
;IIT Kharagpur
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61.2 H66.4 Cl5.2 Dy2 N4 Ni5.6 O20, 2(CH3OH), 4[H2O]'
_chemical_formula_sum            'C63.20 H82.40 Cl5.20 Dy2 N4 Ni5.60 O26'
_chemical_formula_weight         2152.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   27.705(6)
_cell_length_b                   13.771(3)
_cell_length_c                   23.455(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.55(3)
_cell_angle_gamma                90
_cell_volume                     8074(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    112.15
_cell_measurement_theta_max      25.150
_cell_measurement_theta_min      1.629
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4139
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      112.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX-III'
_diffrn_measurement_method       'CCD area detector,ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             7168
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+73.9082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, H9A of O9A, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H11A of O11, H11B of O11A, H8 of O8, All O(H,H) groups
2. Restrained distances
 O11A-C32A
 1.44 with sigma of 0.02
 C32-O11 \\sim C32A-O11A
 with sigma of 0.02
 Dy1-H10A \\sim Dy1-H10B
 with sigma of 0.02
 Ni1-H9BA \\sim Ni1-H9BB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9A) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11) = Uanis(O11A)
Uanis(C32) = Uanis(C32A)
Uanis(O9A) = Uanis(O9B)
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(O11A)=Sof(H11B)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O11)=Sof(H11A)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Fixed Sof: Ni3(0.8) Cl1(0.8) Cl2(0.8) Cl3(0.8) O9A(0.6) H9A(0.6) O9B(0.4)
 H9BA(0.4) H9BB(0.4) C31(0.6) H31A(0.6) H31B(0.6) H31C(0.6) Cl1A(0.2)
5.a Riding coordinates:
 O9B(H9BA,H9BB)
5.b Free rotating group:
 O10(H10A,H10B)
5.c Ternary CH refined with riding coordinates:
 O7(H7), O8(H8)
5.d Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B)
5.e Aromatic/amide H refined with riding coordinates:
 O9A(H9A), C9(H9), C29(H29), C18(H18), C24(H24), C20(H20), C14(H14), C3(H3),
 C4(H4), C26(H26), C19(H19), C11(H11), C5(H5), C13(H13), C27(H27), C12(H12),
 C28(H28)
5.f Tetrahedral OH refined with riding coordinates:
 O11(H11A), O11A(H11B)
5.g Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.60852(4) 0.83619(6) 0.52717(4) 0.0314(2) Uani 1 1 d . . . . .
Ni1 Ni 0.69611(4) 0.67905(6) 0.57422(4) 0.0314(2) Uani 1 1 d D . . . .
Ni3 Ni 0.51549(4) 0.72664(8) 0.41966(5) 0.0306(3) Uani 0.8 1 d . . P A 1
Cl1 Cl 0.53858(14) 0.8833(4) 0.4096(3) 0.0494(9) Uani 0.8 1 d . . P A 1
Cl2 Cl 0.55814(9) 0.62999(16) 0.37812(12) 0.0423(5) Uani 0.8 1 d . . P A 1
Cl3 Cl 0.43021(10) 0.6901(2) 0.38029(14) 0.0580(7) Uani 0.8 1 d . . P A 1
O5 O 0.66059(18) 0.9384(3) 0.5268(2) 0.0293(10) Uani 1 1 d . . . . .
O3 O 0.66697(18) 0.7836(3) 0.6115(2) 0.0341(11) Uani 1 1 d . . . . .
O2 O 0.77812(19) 0.9273(3) 0.4663(2) 0.0362(11) Uani 1 1 d . . . . .
O6 O 0.54985(19) 0.7382(3) 0.5125(2) 0.0371(11) Uani 1 1 d . . . . .
O4 O 0.76379(18) 0.9672(3) 0.5804(2) 0.0341(11) Uani 1 1 d . . . . .
O1 O 0.69741(19) 1.0394(3) 0.4478(2) 0.0379(12) Uani 1 1 d . . . . .
O9A O 0.7493(11) 0.6326(18) 0.6619(16) 0.039(3) Uani 0.6 1 d . U P B 1
H9A H 0.7590 0.6818 0.6933 0.047 Uiso 0.6 1 calc R U P B 1
O9B O 0.7571(18) 0.647(3) 0.669(2) 0.039(3) Uani 0.4 1 d . U P B 2
H9BA H 0.7896 0.6690 0.6813 0.059 Uiso 0.4 1 d DR U P B 2
H9BB H 0.7611 0.5888 0.6842 0.059 Uiso 0.4 1 d DR U P B 2
O10 O 0.6397(2) 0.8654(4) 0.3812(3) 0.0519(14) Uani 1 1 d G . . . .
H10A H 0.6070 0.8781 0.3709 0.078 Uiso 1 1 d DG U . . .
H10B H 0.6416 0.8588 0.3462 0.078 Uiso 1 1 d DG U . . .
N1 N 0.6418(2) 0.5879(4) 0.5802(3) 0.0370(14) Uani 1 1 d . . . . .
N2 N 0.5727(2) 0.9312(4) 0.5606(3) 0.0325(13) Uani 1 1 d . . . . .
C30 C 0.5226(3) 0.7334(5) 0.5477(3) 0.0350(16) Uani 1 1 d . . . . .
C15 C 0.6543(3) 0.7636(5) 0.6588(3) 0.0366(17) Uani 1 1 d . . . . .
C22 C 0.6804(3) 0.9999(5) 0.5757(3) 0.0302(15) Uani 1 1 d . . . . .
C17 C 0.7355(3) 1.0165(5) 0.6067(3) 0.0310(15) Uani 1 1 d . . . . .
C7 C 0.7839(3) 1.0218(5) 0.4573(3) 0.0350(16) Uani 1 1 d . . . . .
C23 C 0.5875(3) 1.0336(5) 0.5615(4) 0.0357(16) Uani 1 1 d . . . . .
H23A H 0.5691 1.0725 0.5818 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5752 1.0570 0.5176 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6242(3) 0.5942(5) 0.6220(4) 0.0385(18) Uani 1 1 d . . . . .
H9 H 0.6029 0.5419 0.6247 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5169(3) 0.8123(5) 0.5818(3) 0.0346(16) Uani 1 1 d . . . . .
C21 C 0.6471(3) 1.0487(5) 0.5968(3) 0.0356(16) Uani 1 1 d . . . . .
C8 C 0.6243(3) 0.5065(5) 0.5350(4) 0.0393(18) Uani 1 1 d . . . . .
H8A H 0.6082 0.5327 0.4914 0.047 Uiso 1 1 calc R U . . .
H8B H 0.5964 0.4690 0.5411 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6336(3) 0.6740(5) 0.6659(4) 0.0385(17) Uani 1 1 d . . . . .
C2 C 0.7419(3) 1.0854(5) 0.4481(3) 0.0341(16) Uani 1 1 d . . . . .
C29 C 0.4988(3) 0.6453(6) 0.5517(4) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.5015 0.5906 0.5286 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8307(3) 1.0599(5) 0.4575(4) 0.0390(17) Uani 1 1 d . . . . .
C18 C 0.7576(3) 1.0777(5) 0.6584(4) 0.0411(18) Uani 1 1 d . . . . .
H18 H 0.7952 1.0875 0.6793 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5386(3) 0.9088(5) 0.5817(3) 0.0370(17) Uani 1 1 d . . . . .
H24 H 0.5261 0.9601 0.5989 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6693(3) 1.1104(5) 0.6483(4) 0.0406(18) Uani 1 1 d . . . . .
H20 H 0.6466 1.1435 0.6627 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6593(3) 0.8371(6) 0.7027(4) 0.0445(19) Uani 1 1 d . . . . .
H14 H 0.6728 0.8988 0.6986 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7449(3) 1.1834(5) 0.4382(4) 0.0404(18) Uani 1 1 d . . . . .
H3 H 0.7154 1.2251 0.4309 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8208(3) 0.9804(6) 0.6082(4) 0.0446(19) Uani 1 1 d . . . . .
H16A H 0.8290 1.0493 0.6069 0.067 Uiso 1 1 calc R U . . .
H16B H 0.8361 0.9426 0.5846 0.067 Uiso 1 1 calc R U . . .
H16C H 0.8362 0.9583 0.6522 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7919(3) 1.2192(5) 0.4393(4) 0.0438(19) Uani 1 1 d . . . . .
H4 H 0.7951 1.2868 0.4336 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6493(3) 1.0952(5) 0.4279(4) 0.0427(18) Uani 1 1 d . . . . .
H1A H 0.6407 1.1240 0.3865 0.064 Uiso 1 1 calc R U . . .
H1B H 0.6544 1.1469 0.4587 0.064 Uiso 1 1 calc R U . . .
H1C H 0.6199 1.0529 0.4251 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4890(3) 0.8006(6) 0.6183(4) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.4851 0.8545 0.6413 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7237(3) 1.1245(6) 0.6790(4) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.7381 1.1666 0.7145 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6182(3) 0.6616(6) 0.7154(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.6030 0.6016 0.7192 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8337(4) 1.1588(5) 0.4485(4) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.8655 1.1851 0.4487 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6453(3) 0.8222(6) 0.7510(4) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.6498 0.8731 0.7801 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4670(3) 0.7139(6) 0.6220(4) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.4484 0.7067 0.6475 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6248(3) 0.7345(6) 0.7582(4) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.6154 0.7244 0.7922 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4723(3) 0.6372(6) 0.5880(4) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.4568 0.5764 0.5900 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7741(5) 0.5446(8) 0.6849(6) 0.040(3) Uani 0.6 1 d . . P B 1
H31A H 0.7471 0.4964 0.6821 0.060 Uiso 0.6 1 calc R U P B 1
H31B H 0.8000 0.5522 0.7291 0.060 Uiso 0.6 1 calc R U P B 1
H31C H 0.7926 0.5229 0.6598 0.060 Uiso 0.6 1 calc R U P B 1
O11 O 0.3203(5) 0.7085(7) 0.2057(5) 0.083(3) Uani 0.711(12) 1 d D . P C 1
H11A H 0.3537 0.7154 0.2236 0.125 Uiso 0.711(12) 1 calc R U P C 1
C32 C 0.3040(16) 0.6395(18) 0.2413(10) 0.100(7) Uani 0.711(12) 1 d D . P C 1
H32A H 0.3257 0.5804 0.2492 0.150 Uiso 0.711(12) 1 calc R U P C 1
H32B H 0.2662 0.6230 0.2169 0.150 Uiso 0.711(12) 1 calc R U P C 1
H32C H 0.3093 0.6686 0.2817 0.150 Uiso 0.711(12) 1 calc R U P C 1
Dy1 Dy 0.71034(2) 0.86507(2) 0.48391(2) 0.03031(12) Uani 1 1 d D . . . .
O7 O 0.75819(17) 0.7567(3) 0.5631(2) 0.0290(10) Uani 1 1 d . . . . .
H7 H 0.7859 0.7863 0.6026 0.035 Uiso 1 1 calc R U . . .
O8 O 0.64953(17) 0.7513(3) 0.4910(2) 0.0299(10) Uani 1 1 d . . . . .
H8 H 0.6282 0.7113 0.4528 0.045 Uiso 1 1 calc R U . . .
O11A O 0.2770(13) 0.6792(19) 0.1928(15) 0.083(3) Uani 0.289(12) 1 d D . P C 2
H11B H 0.2438 0.6779 0.1818 0.125 Uiso 0.289(12) 1 calc R U P C 2
C32A C 0.305(5) 0.650(6) 0.2587(19) 0.100(7) Uani 0.289(12) 1 d D . P C 2
H32D H 0.3408 0.6257 0.2668 0.150 Uiso 0.289(12) 1 calc R U P C 2
H32E H 0.2850 0.5978 0.2675 0.150 Uiso 0.289(12) 1 calc R U P C 2
H32F H 0.3085 0.7052 0.2862 0.150 Uiso 0.289(12) 1 calc R U P C 2
Cl1A Cl 0.5529(8) 0.888(2) 0.4121(16) 0.0494(9) Uani 0.2 1 d . . P A .


_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
Ni2 Cl1 2.677(6) . ?
Ni2 O5 2.018(4) . ?
Ni2 O3 2.072(5) . ?
Ni2 O6 2.024(5) . ?
Ni2 N2 1.995(5) . ?
Ni2 Dy1 3.4080(11) . ?
Ni2 O8 2.051(4) . ?
Ni2 Cl1A 2.57(3) . ?
Ni1 O3 2.025(5) . ?
Ni1 O2 2.036(5) 7_666 ?
Ni1 O9A 2.05(3) . ?
Ni1 O9B 2.17(5) . ?
Ni1 N1 2.010(6) . ?
Ni1 Dy1 3.4632(12) 7_666 ?
Ni1 Dy1 3.4533(10) . ?
Ni1 O7 2.135(4) . ?
Ni1 O8 2.071(5) . ?
Ni3 Cl1 2.291(6) . ?
Ni3 Cl2 2.260(2) . ?
Ni3 Cl3 2.192(3) . ?
Ni3 O6 1.971(5) . ?
Ni3 Cl1A 2.49(3) . ?
O5 C22 1.340(8) . ?
O5 Dy1 2.264(4) . ?
O3 C15 1.330(8) . ?
O2 Ni1 2.036(5) 7_666 ?
O2 C7 1.339(8) . ?
O2 Dy1 2.258(4) . ?
O6 C30 1.339(8) . ?
O4 C17 1.369(8) . ?
O4 C16 1.437(8) . ?
O4 Dy1 2.529(5) . ?
O1 C2 1.384(8) . ?
O1 C1 1.431(8) . ?
O1 Dy1 2.520(5) . ?
O9A H9A 0.9500 . ?
O9A C31 1.38(3) . ?
O9B H9BA 0.8702 . ?
O9B H9BB 0.8701 . ?
O10 H10A 0.8494 . ?
O10 H10B 0.8507 . ?
O10 Dy1 2.359(6) . ?
N1 C9 1.273(9) . ?
N1 C8 1.475(9) . ?
N2 C23 1.465(8) . ?
N2 C24 1.280(9) . ?
C30 C25 1.399(10) . ?
C30 C29 1.403(10) . ?
C15 C10 1.401(10) . ?
C15 C14 1.407(11) . ?
C22 C17 1.397(9) . ?
C22 C21 1.394(9) . ?
C17 C18 1.384(10) . ?
C7 C2 1.396(10) . ?
C7 C6 1.397(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C21 1.509(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.450(11) . ?
C25 C24 1.459(10) . ?
C25 C26 1.388(10) . ?
C21 C20 1.385(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C6 1.495(10) 7_666 ?
C10 C11 1.408(10) . ?
C2 C3 1.378(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.347(11) . ?
C6 C8 1.495(10) 7_666 ?
C6 C5 1.386(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(11) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.375(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.361(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.366(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.359(11) . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.375(12) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.376(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(12) . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O11 H11A 0.8400 . ?
O11 C32 1.46(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Dy1 Ni1 3.4632(12) 7_666 ?
Dy1 Dy1 3.7432(9) 7_666 ?
Dy1 O7 2.371(4) 7_666 ?
Dy1 O7 2.304(4) . ?
Dy1 O8 2.359(4) . ?
O7 Dy1 2.371(4) 7_666 ?
O7 H7 1.0000 . ?
O8 H8 1.0000 . ?
O11A H11B 0.8400 . ?
O11A C32A 1.457(18) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni2 Dy1 89.40(8) . . ?
O5 Ni2 Cl1 91.58(16) . . ?
O5 Ni2 O3 88.97(18) . . ?
O5 Ni2 O6 170.77(19) . . ?
O5 Ni2 Dy1 39.86(12) . . ?
O5 Ni2 O8 82.61(17) . . ?
O5 Ni2 Cl1A 84.6(5) . . ?
O3 Ni2 Cl1 171.09(18) . . ?
O3 Ni2 Dy1 85.33(13) . . ?
O3 Ni2 Cl1A 165.7(5) . . ?
O6 Ni2 Cl1 79.34(18) . . ?
O6 Ni2 O3 99.74(19) . . ?
O6 Ni2 Dy1 137.25(13) . . ?
O6 Ni2 O8 95.58(18) . . ?
O6 Ni2 Cl1A 86.2(6) . . ?
N2 Ni2 Cl1 89.1(2) . . ?
N2 Ni2 O5 91.2(2) . . ?
N2 Ni2 O3 99.8(2) . . ?
N2 Ni2 O6 90.3(2) . . ?
N2 Ni2 Dy1 131.00(16) . . ?
N2 Ni2 O8 173.7(2) . . ?
N2 Ni2 Cl1A 93.2(6) . . ?
O8 Ni2 Cl1 89.80(17) . . ?
O8 Ni2 O3 81.45(18) . . ?
O8 Ni2 Dy1 42.80(12) . . ?
O8 Ni2 Cl1A 85.0(6) . . ?
Cl1A Ni2 Cl1 8.0(5) . . ?
Cl1A Ni2 Dy1 81.5(4) . . ?
O3 Ni1 O2 177.3(2) . 7_666 ?
O3 Ni1 O9A 92.1(10) . . ?
O3 Ni1 O9B 89.1(14) . . ?
O3 Ni1 Dy1 143.16(13) . 7_666 ?
O3 Ni1 Dy1 84.80(13) . . ?
O3 Ni1 O7 100.86(17) . . ?
O3 Ni1 O8 82.10(18) . . ?
O2 Ni1 O9B 93.2(14) 7_666 . ?
O2 Ni1 Dy1 95.24(13) 7_666 . ?
O2 Ni1 Dy1 38.48(13) 7_666 7_666 ?
O2 Ni1 O7 80.82(17) 7_666 . ?
O2 Ni1 O8 96.14(18) 7_666 . ?
O9A Ni1 O2 90.0(10) . 7_666 ?
O9A Ni1 Dy1 90.2(10) . 7_666 ?
O9A Ni1 Dy1 128.6(6) . . ?
O9A Ni1 O7 90.6(7) . . ?
O9A Ni1 O8 169.0(6) . . ?
O9B Ni1 Dy1 88.9(14) . 7_666 ?
O9B Ni1 Dy1 122.0(9) . . ?
N1 Ni1 O3 87.9(2) . . ?
N1 Ni1 O2 90.4(2) . 7_666 ?
N1 Ni1 O9A 88.3(7) . . ?
N1 Ni1 O9B 94.5(10) . . ?
N1 Ni1 Dy1 142.48(18) . . ?
N1 Ni1 Dy1 128.89(17) . 7_666 ?
N1 Ni1 O7 171.2(2) . . ?
N1 Ni1 O8 100.7(2) . . ?
Dy1 Ni1 Dy1 65.53(2) . 7_666 ?
O7 Ni1 O9B 85.0(10) . . ?
O7 Ni1 Dy1 40.73(12) . . ?
O7 Ni1 Dy1 42.33(11) . 7_666 ?
O8 Ni1 O9B 162.1(9) . . ?
O8 Ni1 Dy1 41.88(12) . . ?
O8 Ni1 Dy1 88.93(12) . 7_666 ?
O8 Ni1 O7 81.47(17) . . ?
Cl1 Ni3 Cl1A 7.8(6) . . ?
Cl2 Ni3 Cl1 106.82(14) . . ?
Cl2 Ni3 Cl1A 100.6(6) . . ?
Cl3 Ni3 Cl1 118.07(13) . . ?
Cl3 Ni3 Cl2 110.63(11) . . ?
Cl3 Ni3 Cl1A 125.5(5) . . ?
O6 Ni3 Cl1 90.8(2) . . ?
O6 Ni3 Cl2 115.51(16) . . ?
O6 Ni3 Cl3 113.77(16) . . ?
O6 Ni3 Cl1A 89.4(8) . . ?
Ni3 Cl1 Ni2 77.06(19) . . ?
Ni2 O5 Dy1 105.31(18) . . ?
C22 O5 Ni2 117.9(4) . . ?
C22 O5 Dy1 124.0(4) . . ?
Ni1 O3 Ni2 97.4(2) . . ?
C15 O3 Ni2 119.4(4) . . ?
C15 O3 Ni1 120.7(4) . . ?
Ni1 O2 Dy1 107.4(2) 7_666 . ?
C7 O2 Ni1 122.4(4) . 7_666 ?
C7 O2 Dy1 124.3(4) . . ?
Ni3 O6 Ni2 102.2(2) . . ?
C30 O6 Ni2 123.6(4) . . ?
C30 O6 Ni3 123.0(4) . . ?
C17 O4 C16 117.6(5) . . ?
C17 O4 Dy1 116.8(4) . . ?
C16 O4 Dy1 125.6(4) . . ?
C2 O1 C1 117.4(5) . . ?
C2 O1 Dy1 115.9(4) . . ?
C1 O1 Dy1 126.7(4) . . ?
Ni1 O9A H9A 113.4 . . ?
C31 O9A Ni1 133(2) . . ?
C31 O9A H9A 113.4 . . ?
Ni1 O9B H9BA 120.9 . . ?
Ni1 O9B H9BB 121.1 . . ?
H9BA O9B H9BB 104.5 . . ?
H10A O10 H10B 104.6 . . ?
Dy1 O10 H10A 127.2 . . ?
Dy1 O10 H10B 127.9 . . ?
C9 N1 Ni1 124.0(5) . . ?
C9 N1 C8 119.3(6) . . ?
C8 N1 Ni1 116.6(4) . . ?
C23 N2 Ni2 117.0(4) . . ?
C24 N2 Ni2 124.7(5) . . ?
C24 N2 C23 118.3(6) . . ?
O6 C30 C25 123.2(6) . . ?
O6 C30 C29 119.4(7) . . ?
C25 C30 C29 117.4(7) . . ?
O3 C15 C10 123.4(6) . . ?
O3 C15 C14 118.9(7) . . ?
C10 C15 C14 117.6(7) . . ?
O5 C22 C17 120.1(6) . . ?
O5 C22 C21 121.2(6) . . ?
C21 C22 C17 118.7(6) . . ?
O4 C17 C22 113.2(6) . . ?
O4 C17 C18 125.1(6) . . ?
C18 C17 C22 121.7(6) . . ?
O2 C7 C2 119.1(6) . . ?
O2 C7 C6 122.6(6) . . ?
C2 C7 C6 118.3(6) . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
N2 C23 C21 111.9(6) . . ?
H23A C23 H23B 107.9 . . ?
C21 C23 H23A 109.2 . . ?
C21 C23 H23B 109.2 . . ?
N1 C9 H9 117.0 . . ?
N1 C9 C10 126.0(7) . . ?
C10 C9 H9 117.0 . . ?
C30 C25 C24 123.9(6) . . ?
C26 C25 C30 119.5(7) . . ?
C26 C25 C24 116.6(6) . . ?
C22 C21 C23 118.4(6) . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 C23 122.2(6) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C6 112.4(6) . 7_666 ?
H8A C8 H8B 107.9 . . ?
C6 C8 H8A 109.1 7_666 . ?
C6 C8 H8B 109.1 7_666 . ?
C15 C10 C9 122.7(7) . . ?
C15 C10 C11 119.3(7) . . ?
C11 C10 C9 117.9(7) . . ?
O1 C2 C7 113.3(6) . . ?
C3 C2 O1 124.3(6) . . ?
C3 C2 C7 122.4(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(8) . . ?
C28 C29 H29 119.5 . . ?
C7 C6 C8 119.7(6) . 7_666 ?
C5 C6 C7 119.1(7) . . ?
C5 C6 C8 121.1(7) . 7_666 ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(7) . . ?
C19 C18 H18 120.7 . . ?
N2 C24 C25 126.5(6) . . ?
N2 C24 H24 116.8 . . ?
C25 C24 H24 116.8 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.1 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(7) . . ?
C4 C3 H3 121.0 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(8) . . ?
C27 C26 H26 119.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(8) . . ?
C28 C27 H27 120.7 . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C29 C28 C27 121.9(8) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
O9A C31 H31A 109.5 . . ?
O9A C31 H31B 109.5 . . ?
O9A C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O11 H11A 109.5 . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
O11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ni2 Dy1 Ni1 162.34(2) . 7_666 ?
Ni2 Dy1 Ni1 53.32(2) . . ?
Ni2 Dy1 Dy1 109.30(2) . 7_666 ?
Ni1 Dy1 Ni1 114.47(2) . 7_666 ?
Ni1 Dy1 Dy1 57.36(2) . 7_666 ?
Ni1 Dy1 Dy1 57.107(18) 7_666 7_666 ?
O5 Dy1 Ni2 34.83(11) . . ?
O5 Dy1 Ni1 78.81(11) . . ?
O5 Dy1 Ni1 162.83(11) . 7_666 ?
O5 Dy1 O4 65.70(15) . . ?
O5 Dy1 O1 72.49(15) . . ?
O5 Dy1 O10 93.22(18) . . ?
O5 Dy1 Dy1 134.83(11) . 7_666 ?
O5 Dy1 O7 159.84(15) . 7_666 ?
O5 Dy1 O7 100.33(15) . . ?
O5 Dy1 O8 71.01(15) . . ?
O2 Dy1 Ni2 163.53(12) . . ?
O2 Dy1 Ni1 34.13(12) . 7_666 ?
O2 Dy1 Ni1 135.86(12) . . ?
O2 Dy1 O5 128.70(16) . . ?
O2 Dy1 O4 74.94(16) . . ?
O2 Dy1 O1 65.52(15) . . ?
O2 Dy1 O10 101.67(19) . . ?
O2 Dy1 Dy1 84.04(11) . 7_666 ?
O2 Dy1 O7 71.46(16) . 7_666 ?
O2 Dy1 O7 99.12(16) . . ?
O2 Dy1 O8 160.18(15) . . ?
O4 Dy1 Ni2 92.23(10) . . ?
O4 Dy1 Ni1 101.59(10) . 7_666 ?
O4 Dy1 Ni1 92.38(11) . . ?
O4 Dy1 Dy1 102.95(11) . 7_666 ?
O1 Dy1 Ni2 101.28(10) . . ?
O1 Dy1 Ni1 93.24(10) . 7_666 ?
O1 Dy1 Ni1 151.16(11) . . ?
O1 Dy1 O4 73.43(16) . . ?
O1 Dy1 Dy1 149.37(10) . 7_666 ?
O10 Dy1 Ni2 82.82(14) . . ?
O10 Dy1 Ni1 91.78(14) . 7_666 ?
O10 Dy1 Ni1 111.32(15) . . ?
O10 Dy1 O4 145.05(18) . . ?
O10 Dy1 O1 73.71(19) . . ?
O10 Dy1 Dy1 111.36(14) . 7_666 ?
O10 Dy1 O7 80.58(17) . 7_666 ?
O7 Dy1 Ni2 86.94(11) . . ?
O7 Dy1 Ni2 125.01(11) 7_666 . ?
O7 Dy1 Ni1 37.19(11) . . ?
O7 Dy1 Ni1 85.57(11) 7_666 . ?
O7 Dy1 Ni1 37.33(11) 7_666 7_666 ?
O7 Dy1 Ni1 86.33(11) . 7_666 ?
O7 Dy1 O4 128.22(15) 7_666 . ?
O7 Dy1 O4 74.19(16) . . ?
O7 Dy1 O1 146.82(16) . . ?
O7 Dy1 O1 123.02(15) 7_666 . ?
O7 Dy1 O10 139.46(19) . . ?
O7 Dy1 Dy1 37.42(11) . 7_666 ?
O7 Dy1 Dy1 36.20(11) 7_666 7_666 ?
O7 Dy1 O7 73.62(17) . 7_666 ?
O7 Dy1 O8 72.12(16) . . ?
O8 Dy1 Ni2 36.21(10) . . ?
O8 Dy1 Ni1 35.89(11) . . ?
O8 Dy1 Ni1 126.16(10) . 7_666 ?
O8 Dy1 O4 117.80(15) . . ?
O8 Dy1 O1 130.88(15) . . ?
O8 Dy1 O10 76.70(19) . . ?
O8 Dy1 Dy1 78.38(10) . 7_666 ?
O8 Dy1 O7 88.87(15) . 7_666 ?
Ni1 O7 Dy1 102.07(18) . . ?
Ni1 O7 Dy1 100.34(17) . 7_666 ?
Ni1 O7 H7 115.4 . . ?
Dy1 O7 Dy1 106.38(17) . 7_666 ?
Dy1 O7 H7 115.4 7_666 . ?
Dy1 O7 H7 115.4 . . ?
Ni2 O8 Ni1 96.64(19) . . ?
Ni2 O8 Dy1 100.99(18) . . ?
Ni2 O8 H8 117.8 . . ?
Ni1 O8 Dy1 102.24(18) . . ?
Ni1 O8 H8 117.8 . . ?
Dy1 O8 H8 117.8 . . ?
C32A O11A H11B 109.5 . . ?
O11A C32A H32D 109.5 . . ?
O11A C32A H32E 109.5 . . ?
O11A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Ni3 Cl1A Ni2 75.8(8) . . ?

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
Ni2 O5 C22 C17 130.8(5) . . . . ?
Ni2 O5 C22 C21 -49.3(8) . . . . ?
Ni2 O3 C15 C10 86.8(7) . . . . ?
Ni2 O3 C15 C14 -90.0(7) . . . . ?
Ni2 O6 C30 C25 24.0(9) . . . . ?
Ni2 O6 C30 C29 -155.2(5) . . . . ?
Ni2 N2 C23 C21 -55.0(7) . . . . ?
Ni2 N2 C24 C25 -4.0(11) . . . . ?
Ni1 O3 C15 C10 -33.7(9) . . . . ?
Ni1 O3 C15 C14 149.5(5) . . . . ?
Ni1 O2 C7 C2 138.7(5) 7_666 . . . ?
Ni1 O2 C7 C6 -42.0(9) 7_666 . . . ?
Ni1 N1 C9 C10 9.5(10) . . . . ?
Ni1 N1 C8 C6 61.7(7) . . . 7_666 ?
Ni3 O6 C30 C25 -113.3(7) . . . . ?
Ni3 O6 C30 C29 67.5(8) . . . . ?
O5 C22 C17 O4 2.1(9) . . . . ?
O5 C22 C17 C18 -178.5(6) . . . . ?
O5 C22 C21 C23 -2.3(10) . . . . ?
O5 C22 C21 C20 178.9(6) . . . . ?
O3 C15 C10 C9 0.3(11) . . . . ?
O3 C15 C10 C11 -176.0(7) . . . . ?
O3 C15 C14 C13 177.8(7) . . . . ?
O2 C7 C2 O1 -1.7(10) . . . . ?
O2 C7 C2 C3 -179.7(7) . . . . ?
O2 C7 C6 C8 2.8(11) . . . 7_666 ?
O2 C7 C6 C5 -179.3(7) . . . . ?
O6 C30 C25 C24 1.7(11) . . . . ?
O6 C30 C25 C26 -178.5(7) . . . . ?
O6 C30 C29 C28 178.3(7) . . . . ?
O4 C17 C18 C19 178.6(6) . . . . ?
O1 C2 C3 C4 -179.4(7) . . . . ?
N1 C9 C10 C15 13.7(12) . . . . ?
N1 C9 C10 C11 -170.0(7) . . . . ?
N2 C23 C21 C22 58.9(8) . . . . ?
N2 C23 C21 C20 -122.4(7) . . . . ?
C30 C25 C24 N2 -13.1(12) . . . . ?
C30 C25 C26 C27 0.2(12) . . . . ?
C30 C29 C28 C27 0.5(13) . . . . ?
C15 C10 C11 C12 -2.3(11) . . . . ?
C15 C14 C13 C12 -1.0(12) . . . . ?
C22 C17 C18 C19 -0.9(11) . . . . ?
C22 C21 C20 C19 0.1(11) . . . . ?
C17 C22 C21 C23 177.6(6) . . . . ?
C17 C22 C21 C20 -1.2(10) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
C7 C2 C3 C4 -1.7(11) . . . . ?
C7 C6 C5 C4 -0.3(12) . . . . ?
C23 N2 C24 C25 176.7(7) . . . . ?
C23 C21 C20 C19 -178.7(7) . . . . ?
C9 N1 C8 C6 -115.1(7) . . . 7_666 ?
C9 C10 C11 C12 -178.7(7) . . . . ?
C25 C30 C29 C28 -1.0(12) . . . . ?
C25 C26 C27 C28 -0.8(13) . . . . ?
C21 C22 C17 O4 -177.9(6) . . . . ?
C21 C22 C17 C18 1.6(10) . . . . ?
C21 C20 C19 C18 0.7(12) . . . . ?
C8 N1 C9 C10 -174.0(7) . . . . ?
C8 C6 C5 C4 177.6(8) 7_666 . . . ?
C10 C15 C14 C13 0.9(11) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C2 C7 C6 C8 -177.9(7) . . . 7_666 ?
C2 C7 C6 C5 0.0(11) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C29 C30 C25 C24 -179.0(7) . . . . ?
C29 C30 C25 C26 0.7(11) . . . . ?
C6 C7 C2 O1 178.9(6) . . . . ?
C6 C7 C2 C3 1.0(11) . . . . ?
C24 N2 C23 C21 124.4(7) . . . . ?
C24 C25 C26 C27 179.9(8) . . . . ?
C14 C15 C10 C9 177.1(7) . . . . ?
C14 C15 C10 C11 0.8(10) . . . . ?
C14 C13 C12 C11 -0.5(12) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C16 O4 C17 C22 179.1(6) . . . . ?
C16 O4 C17 C18 -0.4(10) . . . . ?
C1 O1 C2 C7 -169.6(6) . . . . ?
C1 O1 C2 C3 8.3(10) . . . . ?
C26 C25 C24 N2 167.2(7) . . . . ?
C26 C27 C28 C29 0.4(14) . . . . ?
Dy1 O5 C22 C17 -5.1(8) . . . . ?
Dy1 O5 C22 C21 174.9(5) . . . . ?
Dy1 O2 C7 C2 -10.7(9) . . . . ?
Dy1 O2 C7 C6 168.7(5) . . . . ?
Dy1 O4 C17 C22 1.3(7) . . . . ?
Dy1 O4 C17 C18 -178.2(5) . . . . ?
Dy1 O1 C2 C7 11.2(7) . . . . ?
Dy1 O1 C2 C3 -170.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 1088Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[2H2O] per Asymmetric Unit 
which account for 136 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.116 0.250 272.3 44.1 '2 2H2O'
2 0.000 -0.739 0.750 272.3 44.3 '2 2H2O'
3 0.500 -0.407 0.750 272.3 44.3 '2 2H2O'
4 0.500 -0.229 0.250 272.3 44.1 '2 2H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT420_complex2            
;
PROBLEM: D-H Without Acceptor 
RESPONSE: this alert raised due to use of solvent
 mask procedure and disorder of solvent molecules.
;

# end Validation Reply Form
