# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1941824'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;IIT Kharagpur
India
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Gd2 N6 Ni2 O19, 2(Cl), O'
_chemical_formula_sum            'C26 H42 Cl2 Gd2 N6 Ni2 O20'
_chemical_formula_weight         1261.46
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8573(8)
_cell_length_b                   23.9482(14)
_cell_length_c                   14.3941(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.322(2)
_cell_angle_gamma                90
_cell_volume                     4607.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55213
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.289
_cell_measurement_theta_min      1.696
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55213
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.289
_diffrn_reflns_theta_min         1.696
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6146
_reflns_number_total             9023
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.085
_refine_diff_density_min         -4.871
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1352P)²+23.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All O(H) groups, All
  O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5)
 Fixed U11: Cl2(0.164171)
 Fixed U12: Cl2(-0.000304)
 Fixed U13: Cl2(-0.016249)
 Fixed U22: Cl2(0.15699)
 Fixed U23: Cl2(-0.0026)
 Fixed U33: Cl2(0.17579)
4.a Ternary CH refined with riding coordinates:
 O4(H4A), O3(H3C)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C12(H12), C14(H14), C3(H3), C5(H5), C13(H13), C4(H4), N5(H5A),
  C17(H17)
4.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B), O17(H17A,H17B), O18(H18A,H18B), N3(H3A,H3B), O19(H19A,H19B)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
;
_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
N6 N -0.1938(9) 0.3430(5) 0.1518(8) 0.076(3) Uani 1 1 d . . . . .
H6A H -0.256691 0.335311 0.136853 0.091 Uiso 1 1 calc R U . . .
H6B H -0.174209 0.377091 0.161316 0.091 Uiso 1 1 calc R U . . .
O5 O 0.2457(7) 0.0943(3) 0.2004(6) 0.061(2) Uani 1 1 d . . . . .
O6 O -0.2101(8) 0.1946(5) 0.3424(9) 0.092(3) Uani 1 1 d . . . . .
O15 O 0.2642(6) 0.1437(3) 0.4076(5) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.1687(8) 0.2353(4) 0.4110(6) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.2684(8) 0.2381(4) 0.4268(7) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.300597 0.269185 0.435965 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1189(12) 0.2796(5) 0.4245(8) 0.068(4) Uani 1 1 d . . . . .
H8 H 0.154047 0.312554 0.443148 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3135(10) 0.1891(6) 0.4273(7) 0.061(3) Uani 1 1 d . . . . .
O11 O -0.0671(7) 0.0007(3) 0.1339(6) 0.065(2) Uani 1 1 d . . . . .
O17 O 0.1186(7) 0.0082(3) 0.0645(5) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.112094 0.020523 0.001820 0.077 Uiso 1 1 calc R U . . .
H17B H 0.146051 -0.026724 0.083604 0.077 Uiso 1 1 calc R U . . .
O13 O 0.1497(8) -0.0080(4) 0.2676(5) 0.069(2) Uani 1 1 d . . . . .
O12 O -0.1353(10) 0.0133(4) 0.2517(7) 0.090(3) Uani 1 1 d . . . . .
O14 O 0.1530(9) -0.0091(4) 0.4225(7) 0.088(3) Uani 1 1 d . . . . .
O18 O -0.2338(9) 0.0626(5) 0.4013(8) 0.105(4) Uani 1 1 d . . . . .
H18A H -0.221569 0.065849 0.467763 0.126 Uiso 1 1 calc R U . . .
H18B H -0.290503 0.043929 0.365985 0.126 Uiso 1 1 calc R U . . .
N3 N 0.4140(9) 0.1891(6) 0.4502(7) 0.078(3) Uani 1 1 d . . . . .
H3A H 0.446068 0.158262 0.451712 0.094 Uiso 1 1 calc R U . . .
H3B H 0.446273 0.220076 0.463254 0.094 Uiso 1 1 calc R U . . .
C23 C -0.1320(11) -0.0092(5) 0.1758(10) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.1774(11) -0.0290(6) 0.3485(11) 0.072(4) Uani 1 1 d . . . . .
C20 C 0.0375(13) 0.1308(7) 0.6461(10) 0.090(5) Uani 1 1 d . . . . .
H20A H 0.075089 0.098096 0.672028 0.135 Uiso 1 1 calc R U . . .
H20B H -0.027848 0.128778 0.656842 0.135 Uiso 1 1 calc R U . . .
H20C H 0.071536 0.163424 0.677243 0.135 Uiso 1 1 calc R U . . .
C24 C -0.2113(12) -0.0533(7) 0.1360(11) 0.088(5) Uani 1 1 d . . . . .
H24A H -0.273603 -0.035278 0.105663 0.132 Uiso 1 1 calc R U . . .
H24B H -0.219734 -0.076496 0.187610 0.132 Uiso 1 1 calc R U . . .
H24C H -0.190683 -0.075800 0.089489 0.132 Uiso 1 1 calc R U . . .
C16 C 0.3255(14) 0.0548(6) 0.2088(14) 0.096(5) Uani 1 1 d . . . . .
H16A H 0.381262 0.065433 0.261153 0.145 Uiso 1 1 calc R U . . .
H16B H 0.345801 0.054207 0.150011 0.145 Uiso 1 1 calc R U . . .
H16C H 0.302863 0.018289 0.220948 0.145 Uiso 1 1 calc R U . . .
C22 C -0.0296(17) 0.1575(8) -0.1230(9) 0.119(8) Uani 1 1 d . . . . .
H22A H 0.007154 0.187597 -0.141606 0.178 Uiso 1 1 calc R U . . .
H22B H -0.099911 0.163280 -0.150328 0.178 Uiso 1 1 calc R U . . .
H22C H -0.009877 0.122830 -0.145977 0.178 Uiso 1 1 calc R U . . .
C26 C 0.249(2) -0.0774(9) 0.3620(15) 0.141(10) Uani 1 1 d . . . . .
H26A H 0.263586 -0.085625 0.302024 0.212 Uiso 1 1 calc R U . . .
H26B H 0.218604 -0.109469 0.383012 0.212 Uiso 1 1 calc R U . . .
H26C H 0.309282 -0.067997 0.409572 0.212 Uiso 1 1 calc R U . . .
O19 O -0.2811(8) 0.1037(6) 0.2015(10) 0.116(4) Uani 1 1 d . . . . .
H19A H -0.338155 0.114882 0.218888 0.139 Uiso 1 1 calc R U . . .
H19B H -0.285658 0.092959 0.138343 0.139 Uiso 1 1 calc R U . . .
C10 C 0.1913(9) 0.1869(5) 0.1996(7) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.2028(10) 0.2446(5) 0.1866(7) 0.054(3) Uani 1 1 d . . . . .
C1 C -0.0528(10) 0.2378(5) 0.3707(7) 0.053(3) Uani 1 1 d . . . . .
C15 C 0.2675(9) 0.1513(5) 0.1925(7) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.0113(11) 0.2799(5) 0.4118(8) 0.058(3) Uani 1 1 d . . . . .
C12 C 0.2938(11) 0.2621(6) 0.1718(9) 0.071(4) Uani 1 1 d . . . . .
H12 H 0.303938 0.299912 0.162892 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3539(10) 0.1717(6) 0.1798(9) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.404725 0.146689 0.178095 0.075 Uiso 1 1 calc R U . . .
C6 C -0.1515(12) 0.2419(6) 0.3746(9) 0.074(4) Uani 1 1 d . . . . .
C3 C -0.0226(14) 0.3285(6) 0.4496(9) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.021069 0.357389 0.475498 0.096 Uiso 1 1 calc R U . . .
C5 C -0.1869(14) 0.2888(8) 0.4111(12) 0.095(5) Uani 1 1 d . . . . .
H5 H -0.253870 0.291167 0.411203 0.113 Uiso 1 1 calc R U . . .
C13 C 0.3697(12) 0.2245(7) 0.1698(10) 0.074(4) Uani 1 1 d . . . . .
H13 H 0.430444 0.236872 0.161595 0.089 Uiso 1 1 calc R U . . .
C4 C -0.1232(16) 0.3314(8) 0.4466(11) 0.093(5) Uani 1 1 d . . . . .
H4 H -0.147678 0.363303 0.469496 0.112 Uiso 1 1 calc R U . . .
Gd1 Gd 0.06450(4) 0.06682(2) 0.17715(3) 0.0460(2) Uani 1 1 d . . . . .
Gd2 Gd -0.11968(5) 0.10245(3) 0.32112(4) 0.0600(2) Uani 1 1 d . . . . .
Ni1 Ni 0.11223(11) 0.15908(5) 0.37637(9) 0.0450(3) Uani 1 1 d . . . . .
Ni2 Ni -0.02916(11) 0.19933(6) 0.17309(9) 0.0472(4) Uani 1 1 d . . . . .
O4 O -0.0815(5) 0.1214(3) 0.1718(5) 0.0490(18) Uani 1 1 d . . . . .
H4A H -0.137250 0.113456 0.115468 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0074(10) 0.1557(6) -0.0133(8) 0.060(3) Uani 1 1 d . . . . .
O3 O 0.0507(6) 0.0845(3) 0.3345(5) 0.0464(17) Uani 1 1 d . . . . .
H3C H 0.078227 0.054420 0.380051 0.056 Uiso 1 1 calc R U . . .
O1 O -0.0280(6) 0.1913(3) 0.3282(5) 0.0482(17) Uani 1 1 d . . . . .
O2 O 0.1089(5) 0.1648(3) 0.2208(4) 0.0427(16) Uani 1 1 d . . . . .
O10 O 0.1052(7) 0.1494(4) 0.5158(5) 0.062(2) Uani 1 1 d . . . . .
O8 O -0.0365(7) 0.1971(3) 0.0280(5) 0.061(2) Uani 1 1 d . . . . .
O16 O -0.1525(6) 0.2524(4) 0.1472(5) 0.059(2) Uani 1 1 d . . . . .
N5 N -0.0292(9) 0.3173(4) 0.1843(7) 0.065(3) Uani 1 1 d . . . . .
H5A H -0.009981 0.351176 0.197455 0.077 Uiso 1 1 calc R U . . .
N4 N 0.0372(8) 0.2740(4) 0.1859(6) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.0356(7) 0.1125(3) 0.0288(5) 0.061(2) Uani 1 1 d . . . . .
O9 O -0.0537(7) 0.1225(5) 0.4841(6) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.0281(10) 0.1341(5) 0.5420(8) 0.056(3) Uani 1 1 d . . . . .
C18 C -0.1270(11) 0.3021(6) 0.1604(7) 0.059(3) Uani 1 1 d . . . . .
C17 C 0.1295(10) 0.2860(5) 0.1895(8) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.148746 0.323349 0.194067 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl -0.4105(6) -0.0235(3) 0.3289(6) 0.166 Uani 1 1 d . . . . .
C7 C -0.318(4) 0.207(2) 0.297(4) 0.149(18) Uani 0.5 1 d . U P A 1
H7A H -0.357267 0.195469 0.339853 0.223 Uiso 0.5 1 calc R U P A 1
H7B H -0.340040 0.187057 0.237418 0.223 Uiso 0.5 1 calc R U P A 1
H7C H -0.326667 0.246348 0.285278 0.223 Uiso 0.5 1 calc R U P A 1
Cl1 Cl -0.2482(5) 0.0943(2) -0.0273(4) 0.148(3) Uani 1 1 d . . . . .
C7A C -0.309(2) 0.1934(17) 0.370(3) 0.090(10) Uani 0.5 1 d . U P A 2
H7AA H -0.296993 0.198768 0.438201 0.135 Uiso 0.5 1 calc R U P A 2
H7AB H -0.341413 0.157976 0.352373 0.135 Uiso 0.5 1 calc R U P A 2
H7AC H -0.351945 0.222697 0.336625 0.135 Uiso 0.5 1 calc R U P A 2
O20 O 0.529(2) 0.0815(11) 0.448(2) 0.238(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C18 1.331(16) . ?
O5 C16 1.437(17) . ?
O5 C15 1.410(15) . ?
O5 Gd1 2.530(9) . ?
O6 C6 1.401(18) . ?
O6 Gd2 2.595(11) . ?
O6 C7 1.50(5) . ?
O6 C7A 1.53(3) . ?
O15 C9 1.275(15) . ?
O15 Ni1 2.067(9) . ?
N1 N2 1.341(14) . ?
N1 C8 1.307(17) . ?
N1 Ni1 1.997(9) . ?
N2 H2 0.8600 . ?
N2 C9 1.330(17) . ?
C8 H8 0.9300 . ?
C8 C2 1.45(2) . ?
C9 N3 1.344(17) . ?
O11 C23 1.232(16) . ?
O11 Gd1 2.371(9) . ?
O17 H17A 0.9300 . ?
O17 H17B 0.9300 . ?
O17 Gd1 2.410(7) . ?
O13 C25 1.233(16) . ?
O13 Gd1 2.342(8) . ?
O12 C23 1.230(16) . ?
O12 Gd2 2.344(9) . ?
O14 C25 1.291(16) . ?
O18 H18A 0.9300 . ?
O18 H18B 0.9300 . ?
O18 Gd2 2.389(11) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C23 C24 1.522(18) . ?
C25 C26 1.50(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.471(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.527(16) . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9601 . ?
O19 H19A 0.9300 . ?
O19 H19B 0.9300 . ?
O19 Gd2 2.436(11) . ?
C10 C11 1.409(16) . ?
C10 C15 1.383(17) . ?
C10 O2 1.364(13) . ?
C11 C12 1.399(18) . ?
C11 C17 1.427(18) . ?
C1 C2 1.370(17) . ?
C1 C6 1.39(2) . ?
C1 O1 1.357(13) . ?
C15 C14 1.349(17) . ?
C2 C3 1.417(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.296(19) . ?
C6 C5 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(3) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
Gd1 O4 2.394(7) . ?
Gd1 O3 2.361(7) . ?
Gd1 O2 2.465(6) . ?
Gd1 O7 2.337(7) . ?
Gd2 O4 2.388(7) . ?
Gd2 O3 2.357(8) . ?
Gd2 O1 2.467(8) . ?
Gd2 O9 2.332(9) . ?
Ni1 O3 2.003(7) . ?
Ni1 O1 2.035(8) . ?
Ni1 O2 2.231(6) . ?
Ni1 O10 2.048(7) . ?
Ni2 O4 2.000(8) . ?
Ni2 O1 2.237(7) . ?
Ni2 O2 2.030(7) . ?
Ni2 O8 2.064(7) . ?
Ni2 O16 2.083(8) . ?
Ni2 N4 1.998(10) . ?
O4 H4A 0.9800 . ?
C21 O8 1.276(14) . ?
C21 O7 1.266(14) . ?
O3 H3C 0.9800 . ?
O10 C19 1.278(14) . ?
O16 C18 1.244(15) . ?
N5 H5A 0.8600 . ?
N5 N4 1.381(14) . ?
N5 C18 1.356(17) . ?
N4 C17 1.298(16) . ?
O9 C19 1.247(15) . ?
C17 H17 0.9300 . ?
C7 H7A 1.0054 . ?
C7 H7B 1.0129 . ?
C7 H7C 1.0037 . ?
C7A H7AA 0.9605 . ?
C7A H7AB 0.9605 . ?
C7A H7AC 0.9605 . ?

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
H6A N6 H6B 120.0 . . ?
C18 N6 H6A 119.8 . . ?
C18 N6 H6B 120.2 . . ?
C16 O5 Gd1 123.7(9) . . ?
C15 O5 C16 117.9(11) . . ?
C15 O5 Gd1 117.9(7) . . ?
C6 O6 Gd2 118.2(8) . . ?
C6 O6 C7 114(2) . . ?
C6 O6 C7A 114.3(19) . . ?
C7 O6 Gd2 125(2) . . ?
C7A O6 Gd2 120.7(17) . . ?
C9 O15 Ni1 110.6(8) . . ?
N2 N1 Ni1 113.9(8) . . ?
C8 N1 N2 119.7(10) . . ?
C8 N1 Ni1 126.2(9) . . ?
N1 N2 H2 122.7 . . ?
C9 N2 N1 114.8(10) . . ?
C9 N2 H2 122.5 . . ?
N1 C8 H8 118.3 . . ?
N1 C8 C2 123.4(11) . . ?
C2 C8 H8 118.3 . . ?
O15 C9 N2 121.9(12) . . ?
O15 C9 N3 121.0(14) . . ?
N2 C9 N3 117.1(12) . . ?
C23 O11 Gd1 127.6(8) . . ?
H17A O17 H17B 120.0 . . ?
Gd1 O17 H17A 120.0 . . ?
Gd1 O17 H17B 120.0 . . ?
C25 O13 Gd1 145.4(9) . . ?
C23 O12 Gd2 139.2(8) . . ?
H18A O18 H18B 120.0 . . ?
Gd2 O18 H18A 120.0 . . ?
Gd2 O18 H18B 120.0 . . ?
C9 N3 H3A 120.0 . . ?
C9 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O11 C23 C24 119.8(13) . . ?
O12 C23 O11 123.7(12) . . ?
O12 C23 C24 116.4(14) . . ?
O13 C25 O14 122.9(13) . . ?
O13 C25 C26 117.9(14) . . ?
O14 C25 C26 119.0(14) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.6 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C16 H16A 109.4 . . ?
O5 C16 H16B 109.4 . . ?
O5 C16 H16C 109.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 109.4 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H19A O19 H19B 120.0 . . ?
Gd2 O19 H19A 120.0 . . ?
Gd2 O19 H19B 120.0 . . ?
C15 C10 C11 118.7(11) . . ?
O2 C10 C11 122.7(11) . . ?
O2 C10 C15 118.6(10) . . ?
C10 C11 C17 124.8(11) . . ?
C12 C11 C10 116.9(12) . . ?
C12 C11 C17 118.3(11) . . ?
C2 C1 C6 117.6(12) . . ?
O1 C1 C2 125.8(12) . . ?
O1 C1 C6 116.6(11) . . ?
C10 C15 O5 114.0(10) . . ?
C14 C15 O5 125.4(12) . . ?
C14 C15 C10 120.6(12) . . ?
C1 C2 C8 125.2(11) . . ?
C1 C2 C3 121.8(14) . . ?
C3 C2 C8 112.9(12) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(12) . . ?
C13 C12 H12 119.2 . . ?
C15 C14 H14 118.5 . . ?
C13 C14 C15 123.3(14) . . ?
C13 C14 H14 118.2 . . ?
O6 C6 C1 114.8(12) . . ?
C5 C6 O6 123.4(16) . . ?
C5 C6 C1 121.7(16) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.6(15) . . ?
C4 C3 H3 121.1 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(17) . . ?
C4 C5 H5 120.3 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.7(14) . . ?
C14 C13 H13 120.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(15) . . ?
C5 C4 H4 119.2 . . ?
O11 Gd1 O5 151.1(3) . . ?
O11 Gd1 O17 77.8(3) . . ?
O11 Gd1 O4 76.8(3) . . ?
O11 Gd1 O2 145.7(3) . . ?
O17 Gd1 O5 76.5(3) . . ?
O17 Gd1 O2 128.7(3) . . ?
O13 Gd1 O5 77.8(3) . . ?
O13 Gd1 O11 82.8(3) . . ?
O13 Gd1 O17 74.2(3) . . ?
O13 Gd1 O4 137.2(3) . . ?
O13 Gd1 O3 76.1(3) . . ?
O13 Gd1 O2 122.1(3) . . ?
O4 Gd1 O5 131.5(3) . . ?
O4 Gd1 O17 135.0(2) . . ?
O4 Gd1 O2 68.9(2) . . ?
O3 Gd1 O5 99.0(3) . . ?
O3 Gd1 O11 96.9(3) . . ?
O3 Gd1 O17 150.3(3) . . ?
O3 Gd1 O4 69.6(3) . . ?
O3 Gd1 O2 70.3(2) . . ?
O2 Gd1 O5 63.1(3) . . ?
O7 Gd1 O5 85.6(3) . . ?
O7 Gd1 O11 97.9(3) . . ?
O7 Gd1 O17 70.5(3) . . ?
O7 Gd1 O13 143.6(3) . . ?
O7 Gd1 O4 77.0(3) . . ?
O7 Gd1 O3 139.0(3) . . ?
O7 Gd1 O2 76.0(2) . . ?
O12 Gd2 O6 146.3(4) . . ?
O12 Gd2 O18 81.0(4) . . ?
O12 Gd2 O19 75.3(5) . . ?
O12 Gd2 O4 78.9(3) . . ?
O12 Gd2 O3 81.1(4) . . ?
O12 Gd2 O1 142.4(3) . . ?
O18 Gd2 O6 83.1(4) . . ?
O18 Gd2 O19 75.2(4) . . ?
O18 Gd2 O4 147.4(3) . . ?
O18 Gd2 O1 136.4(3) . . ?
O19 Gd2 O6 72.0(4) . . ?
O19 Gd2 O1 112.7(4) . . ?
O4 Gd2 O6 100.0(3) . . ?
O4 Gd2 O19 75.0(4) . . ?
O4 Gd2 O1 68.8(2) . . ?
O3 Gd2 O6 130.6(3) . . ?
O3 Gd2 O18 131.6(4) . . ?
O3 Gd2 O19 140.6(4) . . ?
O3 Gd2 O4 69.7(2) . . ?
O3 Gd2 O1 70.2(2) . . ?
O1 Gd2 O6 61.4(3) . . ?
O9 Gd2 O6 77.2(4) . . ?
O9 Gd2 O12 125.7(4) . . ?
O9 Gd2 O18 74.3(4) . . ?
O9 Gd2 O19 138.7(4) . . ?
O9 Gd2 O4 138.1(3) . . ?
O9 Gd2 O3 80.6(3) . . ?
O9 Gd2 O1 73.7(3) . . ?
O15 Ni1 O2 88.8(3) . . ?
N1 Ni1 O15 78.4(4) . . ?
N1 Ni1 O3 176.7(3) . . ?
N1 Ni1 O1 90.8(4) . . ?
N1 Ni1 O2 95.6(3) . . ?
N1 Ni1 O10 88.6(3) . . ?
O3 Ni1 O15 103.6(3) . . ?
O3 Ni1 O1 86.8(3) . . ?
O3 Ni1 O2 81.9(3) . . ?
O3 Ni1 O10 93.9(3) . . ?
O1 Ni1 O15 165.5(3) . . ?
O1 Ni1 O2 82.5(3) . . ?
O1 Ni1 O10 95.1(3) . . ?
O10 Ni1 O15 94.4(3) . . ?
O10 Ni1 O2 175.2(3) . . ?
O4 Ni2 O1 80.5(3) . . ?
O4 Ni2 O2 86.0(3) . . ?
O4 Ni2 O8 92.6(3) . . ?
O4 Ni2 O16 106.8(3) . . ?
O4 Ni2 N4 173.3(3) . . ?
O2 Ni2 O1 82.5(3) . . ?
O2 Ni2 O8 97.0(3) . . ?
O2 Ni2 O16 164.7(3) . . ?
O8 Ni2 O1 173.2(3) . . ?
O8 Ni2 O16 90.9(3) . . ?
O16 Ni2 O1 91.1(3) . . ?
N4 Ni2 O1 95.9(3) . . ?
N4 Ni2 O2 87.9(4) . . ?
N4 Ni2 O8 90.9(3) . . ?
N4 Ni2 O16 78.9(4) . . ?
Gd1 O4 H4A 113.2 . . ?
Gd2 O4 Gd1 104.7(3) . . ?
Gd2 O4 H4A 113.2 . . ?
Ni2 O4 Gd1 102.0(3) . . ?
Ni2 O4 Gd2 109.6(3) . . ?
Ni2 O4 H4A 113.2 . . ?
O8 C21 C22 117.3(11) . . ?
O7 C21 C22 117.4(11) . . ?
O7 C21 O8 125.3(10) . . ?
Gd1 O3 Gd2 106.7(3) . . ?
Gd1 O3 H3C 113.2 . . ?
Gd2 O3 H3C 113.2 . . ?
Ni1 O3 Gd1 108.2(3) . . ?
Ni1 O3 Gd2 101.5(3) . . ?
Ni1 O3 H3C 113.2 . . ?
C1 O1 Gd2 122.5(7) . . ?
C1 O1 Ni1 119.4(7) . . ?
C1 O1 Ni2 116.3(6) . . ?
Ni1 O1 Gd2 97.0(3) . . ?
Ni1 O1 Ni2 97.3(3) . . ?
Ni2 O1 Gd2 99.5(3) . . ?
C10 O2 Gd1 118.6(6) . . ?
C10 O2 Ni1 116.9(5) . . ?
C10 O2 Ni2 122.4(6) . . ?
Ni1 O2 Gd1 97.8(2) . . ?
Ni2 O2 Gd1 98.8(3) . . ?
Ni2 O2 Ni1 97.6(3) . . ?
C19 O10 Ni1 125.6(8) . . ?
C21 O8 Ni2 123.7(7) . . ?
C18 O16 Ni2 111.7(8) . . ?
N4 N5 H5A 122.6 . . ?
C18 N5 H5A 122.5 . . ?
C18 N5 N4 114.9(10) . . ?
N5 N4 Ni2 112.4(8) . . ?
C17 N4 Ni2 128.8(8) . . ?
C17 N4 N5 118.7(10) . . ?
C21 O7 Gd1 140.0(8) . . ?
C19 O9 Gd2 139.7(8) . . ?
O10 C19 C20 117.4(12) . . ?
O9 C19 C20 119.3(12) . . ?
O9 C19 O10 123.4(11) . . ?
N6 C18 N5 116.9(13) . . ?
O16 C18 N6 121.8(14) . . ?
O16 C18 N5 121.3(11) . . ?
C11 C17 H17 118.4 . . ?
N4 C17 C11 123.1(11) . . ?
N4 C17 H17 118.5 . . ?
O6 C7 H7A 113.8 . . ?
O6 C7 H7B 115.5 . . ?
O6 C7 H7C 113.3 . . ?
H7A C7 H7B 103.8 . . ?
H7A C7 H7C 104.5 . . ?
H7B C7 H7C 104.7 . . ?
O6 C7A H7AA 109.6 . . ?
O6 C7A H7AB 109.0 . . ?
O6 C7A H7AC 110.0 . . ?
H7AA C7A H7AB 109.4 . . ?
H7AA C7A H7AC 109.4 . . ?
H7AB C7A H7AC 109.4 . . ?

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
O5 C15 C14 C13 177.8(12) . . . . ?
O6 C6 C5 C4 175.6(15) . . . . ?
N1 N2 C9 O15 4.5(15) . . . . ?
N1 N2 C9 N3 -175.0(9) . . . . ?
N1 C8 C2 C1 -10.7(18) . . . . ?
N1 C8 C2 C3 167.5(11) . . . . ?
N2 N1 C8 C2 -178.1(10) . . . . ?
C8 N1 N2 C9 168.9(10) . . . . ?
C8 C2 C3 C4 -176.1(12) . . . . ?
C16 O5 C15 C10 -170.6(12) . . . . ?
C16 O5 C15 C14 8.9(18) . . . . ?
C22 C21 O8 Ni2 172.7(12) . . . . ?
C22 C21 O7 Gd1 -162.5(12) . . . . ?
C10 C11 C12 C13 0.0(18) . . . . ?
C10 C11 C17 N4 -13.7(17) . . . . ?
C10 C15 C14 C13 -2.8(19) . . . . ?
C11 C10 C15 O5 -176.1(9) . . . . ?
C11 C10 C15 C14 4.4(15) . . . . ?
C11 C10 O2 Gd1 155.2(7) . . . . ?
C11 C10 O2 Ni1 -88.2(10) . . . . ?
C11 C10 O2 Ni2 31.7(12) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C1 C2 C3 C4 2.2(19) . . . . ?
C1 C6 C5 C4 -2(2) . . . . ?
C15 C10 C11 C12 -2.9(15) . . . . ?
C15 C10 C11 C17 178.3(10) . . . . ?
C15 C10 O2 Gd1 -26.2(11) . . . . ?
C15 C10 O2 Ni1 90.5(9) . . . . ?
C15 C10 O2 Ni2 -149.7(7) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
C2 C1 C6 O6 -172.3(11) . . . . ?
C2 C1 C6 C5 5.5(19) . . . . ?
C2 C1 O1 Gd2 152.4(9) . . . . ?
C2 C1 O1 Ni1 30.7(13) . . . . ?
C2 C1 O1 Ni2 -85.4(11) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C12 C11 C17 N4 167.6(11) . . . . ?
C6 C1 C2 C8 172.5(11) . . . . ?
C6 C1 C2 C3 -5.6(17) . . . . ?
C6 C1 O1 Gd2 -25.8(12) . . . . ?
C6 C1 O1 Ni1 -147.5(8) . . . . ?
C6 C1 O1 Ni2 96.4(10) . . . . ?
C6 C5 C4 C3 -2(3) . . . . ?
Gd1 O5 C15 C10 17.3(11) . . . . ?
Gd1 O5 C15 C14 -163.2(9) . . . . ?
Gd1 O11 C23 O12 -3(2) . . . . ?
Gd1 O11 C23 C24 179.4(10) . . . . ?
Gd1 O13 C25 O14 5(3) . . . . ?
Gd1 O13 C25 C26 -170.3(16) . . . . ?
Gd2 O6 C6 C1 14.1(15) . . . . ?
Gd2 O6 C6 C5 -163.6(11) . . . . ?
Gd2 O12 C23 O11 45(2) . . . . ?
Gd2 O12 C23 C24 -137.5(14) . . . . ?
Gd2 O9 C19 C20 -165.7(11) . . . . ?
Gd2 O9 C19 O10 15(2) . . . . ?
Ni1 O15 C9 N2 0.3(12) . . . . ?
Ni1 O15 C9 N3 179.8(8) . . . . ?
Ni1 N1 N2 C9 -7.0(11) . . . . ?
Ni1 N1 C8 C2 -2.7(16) . . . . ?
Ni1 O10 C19 C20 -178.7(10) . . . . ?
Ni1 O10 C19 O9 0.6(18) . . . . ?
Ni2 O16 C18 N6 -177.1(8) . . . . ?
Ni2 O16 C18 N5 2.8(13) . . . . ?
Ni2 N4 C17 C11 -1.5(16) . . . . ?
O1 C1 C2 C8 -5.7(18) . . . . ?
O1 C1 C2 C3 176.3(10) . . . . ?
O1 C1 C6 O6 6.1(16) . . . . ?
O1 C1 C6 C5 -176.2(12) . . . . ?
O2 C10 C11 C12 175.7(10) . . . . ?
O2 C10 C11 C17 -3.1(16) . . . . ?
O2 C10 C15 O5 5.2(13) . . . . ?
O2 C10 C15 C14 -174.3(10) . . . . ?
O8 C21 O7 Gd1 15(2) . . . . ?
N5 N4 C17 C11 -176.8(9) . . . . ?
N4 N5 C18 N6 -175.8(9) . . . . ?
N4 N5 C18 O16 4.3(15) . . . . ?
O7 C21 O8 Ni2 -5.0(19) . . . . ?
C18 N5 N4 Ni2 -9.3(11) . . . . ?
C18 N5 N4 C17 166.8(10) . . . . ?
C17 C11 C12 C13 178.8(12) . . . . ?
C7 O6 C6 C1 -149(2) . . . . ?
C7 O6 C6 C5 33(3) . . . . ?
C7A O6 C6 C1 165.4(19) . . . . ?
C7A O6 C6 C5 -12(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 0.000 0.000 0.500 29.9 7.0 ?
2 0.000 0.500 0.500 127.8 31.4 ?
3 0.500 0.500 1.000 29.9 7.0 ?
4 0.500 0.000 0.000 127.8 31.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_complex_1           
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O20 Check 
RESPONSE: The oxygen atom is disorderd water molecule hence it was not possible 
to 
identify the hydrogen atoms.
;
_vrf_PLAT342_complex_1           
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02089 Ang.
RESPONSE: This alert is generated as the data are not related to very good 
quality of crystal.
;
_vrf_PLAT420_complex_1           
;
PROBLEM:  D-H Without Acceptor       O19       --H19A      .     Please Check 
RESPONSE: This alert is generated because the donor atom is disorderd.
;
# end Validation Response 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1941826'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;IIT Kharagpur
India
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Dy2 N6 Ni2 O19, 2(Cl), O'
_chemical_formula_sum            'C26 H42 Cl2 Dy2 N6 Ni2 O20'
_chemical_formula_weight         1271.96
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.419(17)
_cell_length_b                   23.74(3)
_cell_length_c                   14.18(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.61(3)
_cell_angle_gamma                90
_cell_volume                     4392(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.177
_cell_measurement_theta_min      2.257
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_min         1.708
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5816
_reflns_number_total             9236
_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 (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.891
_refine_diff_density_min         -4.567
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+20.1659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H18A,H18B} of O18, {H17A,H17B} of O17, All N(H) groups,
  All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H19A,H19B} of O19
2. Restrained distances
 Dy2-H19A \\sim Dy2-H19B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed U11: Cl2(0.207679)
 Fixed U12: Cl2(0.017814)
 Fixed U13: Cl2(-0.035141)
 Fixed U22: Cl2(0.21194)
 Fixed U23: Cl2(0.01312)
 Fixed U33: Cl2(0.21329)
5.a Free rotating group:
 O19(H19A,H19B)
5.b Ternary CH refined with riding coordinates:
 O3(H3), O4(H4)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C17(H17), C8(H8), C14(H14), C13(H13), C12(H12), C3(H3C),
 C5(H5A), C4(H4A)
5.d X=CH2 refined with riding coordinates:
 O17(H17A,H17B), N3(H3A,H3B), N6(H6A,H6B), O18(H18A,H18B)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.43707(5) 0.43102(2) 0.82391(4) 0.0375(2) Uani 1 1 d . . . . .
Dy2 Dy 0.62993(5) 0.39654(3) 0.68068(5) 0.0561(2) Uani 1 1 d D . . . .
Ni1 Ni 0.39376(12) 0.34052(6) 0.62578(9) 0.0321(4) Uani 1 1 d . . . . .
Ni2 Ni 0.53411(13) 0.29903(6) 0.82685(10) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.3942(6) 0.3340(3) 0.7804(5) 0.0359(18) Uani 1 1 d . . . . .
O3 O 0.4578(6) 0.4146(3) 0.6690(5) 0.0351(18) Uani 1 1 d . . . . .
H3 H 0.431051 0.445204 0.623771 0.042 Uiso 1 1 calc R U . . .
O1 O 0.5365(6) 0.3072(3) 0.6726(5) 0.0366(18) Uani 1 1 d . . . . .
O15 O 0.2390(6) 0.3572(4) 0.5955(5) 0.041(2) Uani 1 1 d . . . . .
O10 O 0.4038(7) 0.3499(4) 0.4856(5) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.2516(7) 0.4032(3) 0.8005(6) 0.043(2) Uani 1 1 d . . . . .
O4 O 0.5869(7) 0.3771(4) 0.8272(6) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.642671 0.385241 0.883845 0.063 Uiso 1 1 calc R U . . .
O8 O 0.5356(8) 0.3016(4) 0.9733(5) 0.054(3) Uani 1 1 d . . . . .
O16 O 0.6606(7) 0.2463(4) 0.8527(6) 0.050(2) Uani 1 1 d . . . . .
O17 O 0.3796(7) 0.4902(4) 0.9371(6) 0.051(2) Uani 1 1 d . . . . .
H17A H 0.342583 0.522691 0.915716 0.061 Uiso 1 1 calc R U . . .
H17B H 0.394367 0.480622 1.002554 0.061 Uiso 1 1 calc R U . . .
O7 O 0.4629(8) 0.3859(3) 0.9727(5) 0.048(2) Uani 1 1 d . . . . .
O11 O 0.5685(7) 0.4971(4) 0.8663(7) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.4675(9) 0.2242(4) 0.8138(6) 0.039(2) Uani 1 1 d . . . . .
O13 O 0.3505(8) 0.5046(4) 0.7339(6) 0.052(2) Uani 1 1 d . . . . .
O9 O 0.5651(8) 0.3816(4) 0.5182(7) 0.058(3) Uani 1 1 d . . . . .
N1 N 0.3377(8) 0.2635(4) 0.5907(6) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.2317(8) 0.2631(5) 0.5732(7) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.197776 0.232119 0.562605 0.060 Uiso 1 1 calc R U . . .
O12 O 0.6506(9) 0.4851(4) 0.7468(7) 0.071(3) Uani 1 1 d . . . . .
N5 N 0.5371(9) 0.1802(4) 0.8156(7) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.518123 0.145835 0.802923 0.056 Uiso 1 1 calc R U . . .
N3 N 0.0858(8) 0.3112(5) 0.5520(7) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.051909 0.341923 0.551839 0.055 Uiso 1 1 calc R U . . .
H3B H 0.053688 0.279781 0.537926 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1839(11) 0.3120(6) 0.5733(8) 0.045(3) Uani 1 1 d . . . . .
N6 N 0.7049(11) 0.1548(6) 0.8508(8) 0.068(4) Uani 1 1 d . . . . .
H6A H 0.769306 0.162337 0.868740 0.081 Uiso 1 1 calc R U . . .
H6B H 0.684965 0.120414 0.840521 0.081 Uiso 1 1 calc R U . . .
O14 O 0.3494(9) 0.5056(5) 0.5789(7) 0.075(3) Uani 1 1 d . . . . .
C10 C 0.3096(10) 0.3104(5) 0.8006(7) 0.039(3) Uani 1 1 d . . . . .
O6 O 0.7209(8) 0.3065(6) 0.6488(10) 0.086(4) Uani 1 1 d . . . . .
C1 C 0.5610(10) 0.2619(5) 0.6274(8) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.3735(11) 0.2124(5) 0.8120(8) 0.045(3) Uani 1 1 d . . . . .
H17 H 0.355500 0.174516 0.810040 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3851(12) 0.2202(5) 0.5751(8) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.348100 0.187509 0.554586 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2960(10) 0.2518(5) 0.8127(8) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.2284(10) 0.3470(6) 0.8082(8) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.4961(12) 0.2193(5) 0.5879(8) 0.050(4) Uani 1 1 d . . . . .
C18 C 0.6365(12) 0.1960(6) 0.8390(8) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.4818(11) 0.3685(5) 0.4593(9) 0.045(3) Uani 1 1 d . . . . .
C21 C 0.5045(12) 0.3440(6) 1.0149(9) 0.051(3) Uani 1 1 d . . . . .
C14 C 0.1371(11) 0.3247(6) 0.8181(9) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.082599 0.348778 0.818471 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1244(12) 0.2703(6) 0.8270(9) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.061875 0.256550 0.834638 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6375(11) 0.5088(5) 0.8234(9) 0.048(3) Uani 1 1 d . . . . .
O18 O 0.7387(11) 0.4410(6) 0.5930(10) 0.098(4) Uani 1 1 d . . . . .
H18A H 0.723354 0.438983 0.525647 0.117 Uiso 1 1 calc R U . . .
H18B H 0.796638 0.460395 0.626062 0.117 Uiso 1 1 calc R U . . .
C12 C 0.2028(12) 0.2336(6) 0.8252(9) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.192646 0.195219 0.832603 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4730(12) 0.3749(6) 0.3528(9) 0.056(4) Uani 1 1 d . . . . .
H20A H 0.420488 0.350137 0.317825 0.084 Uiso 1 1 calc R U . . .
H20B H 0.537254 0.365425 0.338122 0.084 Uiso 1 1 calc R U . . .
H20C H 0.455508 0.413102 0.333913 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6631(13) 0.2591(7) 0.6203(10) 0.063(4) Uani 1 1 d . . . . .
C24 C 0.7128(12) 0.5557(6) 0.8659(13) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.685887 0.577107 0.911815 0.099 Uiso 1 1 calc R U . . .
H24B H 0.722334 0.580065 0.814710 0.099 Uiso 1 1 calc R U . . .
H24C H 0.777393 0.539491 0.897963 0.099 Uiso 1 1 calc R U . . .
C3 C 0.5330(14) 0.1696(6) 0.5501(9) 0.059(4) Uani 1 1 d . . . . .
H3C H 0.489432 0.139522 0.527758 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1697(12) 0.4415(6) 0.7958(11) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.112534 0.430469 0.744666 0.087 Uiso 1 1 calc R U . . .
H16B H 0.191428 0.478700 0.783066 0.087 Uiso 1 1 calc R U . . .
H16C H 0.149682 0.441366 0.856467 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5198(16) 0.3416(7) 1.1225(9) 0.080(6) Uani 1 1 d . . . . .
H22A H 0.574886 0.316206 1.149003 0.120 Uiso 1 1 calc R U . . .
H22B H 0.458030 0.328651 1.138351 0.120 Uiso 1 1 calc R U . . .
H22C H 0.536439 0.378540 1.149263 0.120 Uiso 1 1 calc R U . . .
C5 C 0.7013(15) 0.2110(8) 0.5814(11) 0.078(5) Uani 1 1 d . . . . .
H5A H 0.769771 0.208974 0.578773 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3220(13) 0.5244(7) 0.6550(12) 0.065(4) Uani 1 1 d . . . . .
C26 C 0.2423(18) 0.5702(8) 0.6410(16) 0.111(8) Uani 1 1 d . U . . .
H26A H 0.175907 0.554274 0.614061 0.167 Uiso 1 1 calc R U . . .
H26B H 0.257455 0.598135 0.597537 0.167 Uiso 1 1 calc R U . . .
H26C H 0.242659 0.587252 0.702418 0.167 Uiso 1 1 calc R U . . .
C4 C 0.6356(16) 0.1678(7) 0.5479(10) 0.070(5) Uani 1 1 d . . . . .
H4A H 0.660471 0.135995 0.522697 0.084 Uiso 1 1 calc R U . . .
O19 O 0.7918(11) 0.3909(7) 0.7989(17) 0.143(8) Uani 1 1 d G . . . .
H19A H 0.817180 0.362203 0.831684 0.215 Uiso 1 1 d DG U . . .
H19B H 0.820965 0.418764 0.831769 0.215 Uiso 1 1 d DG U . . .
Cl1 Cl 0.2603(6) 0.5985(3) 0.9630(6) 0.167(4) Uani 1 1 d . . . . .
O20 O -0.024(2) 0.4206(11) 0.552(2) 0.209(10) Uani 1 1 d . U . . .
C7 C 0.8280(19) 0.3117(15) 0.632(3) 0.182(15) Uani 1 1 d . . . . .
H7A H 0.827499 0.338558 0.581120 0.273 Uiso 1 1 calc R U . . .
H7B H 0.849961 0.275764 0.613324 0.273 Uiso 1 1 calc R U . . .
H7C H 0.874374 0.324193 0.690459 0.273 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9238(9) 0.5303(5) 0.6629(8) 0.211 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
Dy1 O2 2.419(8) . ?
Dy1 O3 2.312(8) . ?
Dy1 O5 2.520(10) . ?
Dy1 O4 2.374(9) . ?
Dy1 O17 2.393(9) . ?
Dy1 O7 2.318(9) . ?
Dy1 O11 2.331(9) . ?
Dy1 O13 2.309(8) . ?
Dy2 O3 2.317(9) . ?
Dy2 O1 2.453(8) . ?
Dy2 O4 2.330(11) . ?
Dy2 O9 2.291(11) . ?
Dy2 O12 2.293(10) . ?
Dy2 O6 2.554(12) . ?
Dy2 O18 2.376(12) . ?
Dy2 O19 2.415(14) . ?
Ni1 O2 2.198(8) . ?
Ni1 O3 1.989(8) . ?
Ni1 O1 2.033(8) . ?
Ni1 O15 2.058(9) . ?
Ni1 O10 2.037(9) . ?
Ni1 N1 1.996(10) . ?
Ni2 O2 2.016(8) . ?
Ni2 O1 2.203(8) . ?
Ni2 O4 1.984(9) . ?
Ni2 O8 2.074(9) . ?
Ni2 O16 2.072(9) . ?
Ni2 N4 1.978(11) . ?
O2 C10 1.356(15) . ?
O3 H3 0.9800 . ?
O1 C1 1.333(13) . ?
O15 C9 1.298(15) . ?
O10 C19 1.269(16) . ?
O5 C15 1.380(16) . ?
O5 C16 1.417(16) . ?
O4 H4 0.9800 . ?
O8 C21 1.286(15) . ?
O16 C18 1.239(16) . ?
O17 H17A 0.9300 . ?
O17 H17B 0.9300 . ?
O7 C21 1.225(15) . ?
O11 C23 1.252(17) . ?
N4 N5 1.398(14) . ?
N4 C17 1.287(17) . ?
O13 C25 1.191(18) . ?
O9 C19 1.268(16) . ?
N1 N2 1.386(15) . ?
N1 C8 1.255(16) . ?
N2 H2 0.8600 . ?
N2 C9 1.326(17) . ?
O12 C23 1.272(17) . ?
N5 H5 0.8600 . ?
N5 C18 1.351(18) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C9 1.280(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C18 1.326(17) . ?
O14 C25 1.300(18) . ?
C10 C11 1.418(17) . ?
C10 C15 1.417(17) . ?
O6 C6 1.371(19) . ?
O6 C7 1.52(2) . ?
C1 C2 1.367(19) . ?
C1 C6 1.40(2) . ?
C17 H17 0.9300 . ?
C17 C11 1.401(18) . ?
C8 H8 0.9300 . ?
C8 C2 1.46(2) . ?
C11 C12 1.373(19) . ?
C15 C14 1.372(19) . ?
C2 C3 1.431(19) . ?
C19 C20 1.495(17) . ?
C21 C22 1.492(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.313(19) . ?
C13 H13 0.9300 . ?
C13 C12 1.37(2) . ?
C23 C24 1.530(19) . ?
O18 H18A 0.9300 . ?
O18 H18B 0.9300 . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 C5 1.42(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 H3C 0.9300 . ?
C3 C4 1.39(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5A 0.9300 . ?
C5 C4 1.36(3) . ?
C25 C26 1.50(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C4 H4A 0.9300 . ?
O19 H19A 0.8498 . ?
O19 H19B 0.8497 . ?
C7 H7A 0.9605 . ?
C7 H7B 0.9605 . ?
C7 H7C 0.9605 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O5 63.2(3) . . ?
O3 Dy1 O2 70.8(3) . . ?
O3 Dy1 O5 99.6(3) . . ?
O3 Dy1 O4 68.7(3) . . ?
O3 Dy1 O17 150.1(3) . . ?
O3 Dy1 O7 139.6(3) . . ?
O3 Dy1 O11 96.1(3) . . ?
O4 Dy1 O2 69.0(3) . . ?
O4 Dy1 O5 131.8(3) . . ?
O4 Dy1 O17 135.1(3) . . ?
O17 Dy1 O2 129.4(3) . . ?
O17 Dy1 O5 77.2(3) . . ?
O7 Dy1 O2 76.5(3) . . ?
O7 Dy1 O5 86.0(3) . . ?
O7 Dy1 O4 77.8(3) . . ?
O7 Dy1 O17 70.3(3) . . ?
O7 Dy1 O11 97.7(3) . . ?
O11 Dy1 O2 145.8(3) . . ?
O11 Dy1 O5 151.0(3) . . ?
O11 Dy1 O4 76.8(3) . . ?
O11 Dy1 O17 77.0(3) . . ?
O13 Dy1 O2 121.4(3) . . ?
O13 Dy1 O3 76.1(3) . . ?
O13 Dy1 O5 76.9(3) . . ?
O13 Dy1 O4 137.1(4) . . ?
O13 Dy1 O17 74.2(3) . . ?
O13 Dy1 O7 143.2(3) . . ?
O13 Dy1 O11 83.4(4) . . ?
O3 Dy2 O1 70.5(3) . . ?
O3 Dy2 O4 69.4(3) . . ?
O3 Dy2 O6 130.7(3) . . ?
O3 Dy2 O18 127.3(4) . . ?
O3 Dy2 O19 141.1(6) . . ?
O1 Dy2 O6 61.9(4) . . ?
O4 Dy2 O1 68.8(3) . . ?
O4 Dy2 O6 102.8(4) . . ?
O4 Dy2 O18 150.1(4) . . ?
O4 Dy2 O19 75.0(7) . . ?
O9 Dy2 O3 79.7(3) . . ?
O9 Dy2 O1 75.5(3) . . ?
O9 Dy2 O4 138.7(3) . . ?
O9 Dy2 O12 122.3(4) . . ?
O9 Dy2 O6 77.1(4) . . ?
O9 Dy2 O18 71.2(4) . . ?
O9 Dy2 O19 139.1(6) . . ?
O12 Dy2 O3 83.3(4) . . ?
O12 Dy2 O1 145.4(3) . . ?
O12 Dy2 O4 81.3(3) . . ?
O12 Dy2 O6 145.4(4) . . ?
O12 Dy2 O18 77.1(4) . . ?
O12 Dy2 O19 76.4(5) . . ?
O18 Dy2 O1 136.9(4) . . ?
O18 Dy2 O6 84.4(5) . . ?
O18 Dy2 O19 79.9(7) . . ?
O19 Dy2 O1 110.5(5) . . ?
O19 Dy2 O6 71.8(5) . . ?
O3 Ni1 O2 81.7(3) . . ?
O3 Ni1 O1 86.4(3) . . ?
O3 Ni1 O15 103.6(4) . . ?
O3 Ni1 O10 94.6(3) . . ?
O3 Ni1 N1 175.6(4) . . ?
O1 Ni1 O2 82.2(3) . . ?
O1 Ni1 O15 165.8(3) . . ?
O1 Ni1 O10 95.1(3) . . ?
O15 Ni1 O2 89.3(3) . . ?
O10 Ni1 O2 175.5(3) . . ?
O10 Ni1 O15 94.1(3) . . ?
N1 Ni1 O2 95.5(3) . . ?
N1 Ni1 O1 89.8(4) . . ?
N1 Ni1 O15 79.7(4) . . ?
N1 Ni1 O10 88.0(4) . . ?
O2 Ni2 O1 82.5(3) . . ?
O2 Ni2 O8 96.0(3) . . ?
O2 Ni2 O16 165.4(3) . . ?
O4 Ni2 O2 85.5(4) . . ?
O4 Ni2 O1 80.3(3) . . ?
O4 Ni2 O8 92.9(4) . . ?
O4 Ni2 O16 106.7(4) . . ?
O8 Ni2 O1 173.1(3) . . ?
O16 Ni2 O1 91.5(3) . . ?
O16 Ni2 O8 91.5(3) . . ?
N4 Ni2 O2 88.5(4) . . ?
N4 Ni2 O1 95.6(3) . . ?
N4 Ni2 O4 173.1(4) . . ?
N4 Ni2 O8 91.0(4) . . ?
N4 Ni2 O16 78.9(4) . . ?
Ni1 O2 Dy1 97.6(3) . . ?
Ni2 O2 Dy1 99.3(3) . . ?
Ni2 O2 Ni1 98.0(3) . . ?
C10 O2 Dy1 120.0(7) . . ?
C10 O2 Ni1 115.7(6) . . ?
C10 O2 Ni2 121.5(7) . . ?
Dy1 O3 Dy2 107.7(3) . . ?
Dy1 O3 H3 112.9 . . ?
Dy2 O3 H3 112.9 . . ?
Ni1 O3 Dy1 107.6(3) . . ?
Ni1 O3 Dy2 102.1(3) . . ?
Ni1 O3 H3 112.9 . . ?
Ni1 O1 Dy2 96.4(3) . . ?
Ni1 O1 Ni2 97.3(3) . . ?
Ni2 O1 Dy2 99.0(3) . . ?
C1 O1 Dy2 122.6(8) . . ?
C1 O1 Ni1 118.5(7) . . ?
C1 O1 Ni2 118.0(6) . . ?
C9 O15 Ni1 112.4(8) . . ?
C19 O10 Ni1 125.0(8) . . ?
C15 O5 Dy1 118.5(7) . . ?
C15 O5 C16 115.9(11) . . ?
C16 O5 Dy1 124.7(8) . . ?
Dy1 O4 H4 112.9 . . ?
Dy2 O4 Dy1 105.2(3) . . ?
Dy2 O4 H4 112.9 . . ?
Ni2 O4 Dy1 101.8(4) . . ?
Ni2 O4 Dy2 110.2(4) . . ?
Ni2 O4 H4 112.9 . . ?
C21 O8 Ni2 123.7(8) . . ?
C18 O16 Ni2 112.4(9) . . ?
Dy1 O17 H17A 120.0 . . ?
Dy1 O17 H17B 120.0 . . ?
H17A O17 H17B 120.0 . . ?
C21 O7 Dy1 140.7(9) . . ?
C23 O11 Dy1 128.7(8) . . ?
N5 N4 Ni2 112.7(8) . . ?
C17 N4 Ni2 128.1(9) . . ?
C17 N4 N5 119.0(11) . . ?
C25 O13 Dy1 145.8(10) . . ?
C19 O9 Dy2 140.2(8) . . ?
N2 N1 Ni1 111.1(8) . . ?
C8 N1 Ni1 128.1(10) . . ?
C8 N1 N2 120.4(11) . . ?
N1 N2 H2 120.9 . . ?
C9 N2 N1 118.1(11) . . ?
C9 N2 H2 121.0 . . ?
C23 O12 Dy2 136.6(9) . . ?
N4 N5 H5 122.8 . . ?
C18 N5 N4 114.4(10) . . ?
C18 N5 H5 122.8 . . ?
H3A N3 H3B 120.0 . . ?
C9 N3 H3A 120.0 . . ?
C9 N3 H3B 120.0 . . ?
O15 C9 N2 118.4(12) . . ?
N3 C9 O15 124.5(13) . . ?
N3 C9 N2 117.1(13) . . ?
H6A N6 H6B 120.0 . . ?
C18 N6 H6A 120.0 . . ?
C18 N6 H6B 120.0 . . ?
O2 C10 C11 124.6(11) . . ?
O2 C10 C15 117.4(11) . . ?
C15 C10 C11 118.0(12) . . ?
C6 O6 Dy2 118.5(9) . . ?
C6 O6 C7 120.8(17) . . ?
C7 O6 Dy2 118.0(15) . . ?
O1 C1 C2 126.1(12) . . ?
O1 C1 C6 115.5(12) . . ?
C2 C1 C6 118.5(12) . . ?
N4 C17 H17 117.2 . . ?
N4 C17 C11 125.5(12) . . ?
C11 C17 H17 117.3 . . ?
N1 C8 H8 118.8 . . ?
N1 C8 C2 122.4(12) . . ?
C2 C8 H8 118.8 . . ?
C17 C11 C10 122.5(12) . . ?
C12 C11 C10 118.2(12) . . ?
C12 C11 C17 119.4(12) . . ?
O5 C15 C10 113.3(12) . . ?
C14 C15 O5 127.3(12) . . ?
C14 C15 C10 119.4(13) . . ?
C1 C2 C8 125.1(11) . . ?
C1 C2 C3 121.3(15) . . ?
C3 C2 C8 113.5(13) . . ?
O16 C18 N5 120.9(12) . . ?
O16 C18 N6 123.0(15) . . ?
N6 C18 N5 116.1(13) . . ?
O10 C19 C20 117.2(12) . . ?
O9 C19 O10 123.5(11) . . ?
O9 C19 C20 119.3(13) . . ?
O8 C21 C22 117.2(12) . . ?
O7 C21 O8 124.8(11) . . ?
O7 C21 C22 117.9(12) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.0(14) . . ?
C13 C14 H14 119.0 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(14) . . ?
C12 C13 H13 119.8 . . ?
O11 C23 O12 125.7(12) . . ?
O11 C23 C24 117.7(13) . . ?
O12 C23 C24 116.6(14) . . ?
Dy2 O18 H18A 120.0 . . ?
Dy2 O18 H18B 120.0 . . ?
H18A O18 H18B 120.0 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(12) . . ?
C13 C12 H12 119.1 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C6 C1 115.8(12) . . ?
O6 C6 C5 123.0(16) . . ?
C1 C6 C5 121.1(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3C 121.1 . . ?
C4 C3 C2 117.9(15) . . ?
C4 C3 H3C 121.0 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 C6 118.7(18) . . ?
C4 C5 H5A 120.7 . . ?
O13 C25 O14 123.6(15) . . ?
O13 C25 C26 118.1(16) . . ?
O14 C25 C26 118.0(16) . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 C3 122.2(15) . . ?
C5 C4 H4A 118.9 . . ?
Dy2 O19 H19A 127.1 . . ?
Dy2 O19 H19B 124.1 . . ?
H19A O19 H19B 104.5 . . ?
O6 C7 H7A 109.6 . . ?
O6 C7 H7B 109.6 . . ?
O6 C7 H7C 109.4 . . ?
H7A C7 H7B 109.4 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C10 C11 -155.5(8) . . . . ?
Dy1 O2 C10 C15 25.8(12) . . . . ?
Dy1 O5 C15 C10 -17.4(11) . . . . ?
Dy1 O5 C15 C14 165.3(10) . . . . ?
Dy1 O7 C21 O8 -15(3) . . . . ?
Dy1 O7 C21 C22 165.0(12) . . . . ?
Dy1 O11 C23 O12 -2(2) . . . . ?
Dy1 O11 C23 C24 178.2(8) . . . . ?
Dy1 O13 C25 O14 -9(3) . . . . ?
Dy1 O13 C25 C26 165.1(15) . . . . ?
Dy2 O1 C1 C2 -153.9(9) . . . . ?
Dy2 O1 C1 C6 25.5(13) . . . . ?
Dy2 O9 C19 O10 -12(2) . . . . ?
Dy2 O9 C19 C20 167.9(10) . . . . ?
Dy2 O12 C23 O11 -34(2) . . . . ?
Dy2 O12 C23 C24 146.1(12) . . . . ?
Dy2 O6 C6 C1 -10.7(18) . . . . ?
Dy2 O6 C6 C5 166.3(11) . . . . ?
Ni1 O2 C10 C11 88.0(11) . . . . ?
Ni1 O2 C10 C15 -90.8(9) . . . . ?
Ni1 O1 C1 C2 -34.1(14) . . . . ?
Ni1 O1 C1 C6 145.3(9) . . . . ?
Ni1 O15 C9 N2 0.2(13) . . . . ?
Ni1 O15 C9 N3 179.6(9) . . . . ?
Ni1 O10 C19 O9 2.7(18) . . . . ?
Ni1 O10 C19 C20 -177.3(8) . . . . ?
Ni1 N1 N2 C9 5.8(12) . . . . ?
Ni1 N1 C8 C2 4.7(16) . . . . ?
Ni2 O2 C10 C11 -30.5(13) . . . . ?
Ni2 O2 C10 C15 150.8(8) . . . . ?
Ni2 O1 C1 C2 82.7(12) . . . . ?
Ni2 O1 C1 C6 -97.9(11) . . . . ?
Ni2 O8 C21 O7 6(2) . . . . ?
Ni2 O8 C21 C22 -174.2(12) . . . . ?
Ni2 O16 C18 N5 -3.7(14) . . . . ?
Ni2 O16 C18 N6 179.7(9) . . . . ?
Ni2 N4 N5 C18 8.6(11) . . . . ?
Ni2 N4 C17 C11 4.4(16) . . . . ?
O2 C10 C11 C17 4.9(17) . . . . ?
O2 C10 C11 C12 -174.8(10) . . . . ?
O2 C10 C15 O5 -4.5(14) . . . . ?
O2 C10 C15 C14 173.0(10) . . . . ?
O1 C1 C2 C8 10.0(19) . . . . ?
O1 C1 C2 C3 -173.2(10) . . . . ?
O1 C1 C6 O6 -8.3(18) . . . . ?
O1 C1 C6 C5 174.6(12) . . . . ?
O5 C15 C14 C13 -178.4(11) . . . . ?
N4 N5 C18 O16 -3.2(16) . . . . ?
N4 N5 C18 N6 173.6(10) . . . . ?
N4 C17 C11 C10 10.0(18) . . . . ?
N4 C17 C11 C12 -170.3(11) . . . . ?
N1 N2 C9 O15 -4.1(15) . . . . ?
N1 N2 C9 N3 176.4(9) . . . . ?
N1 C8 C2 C1 7.6(19) . . . . ?
N1 C8 C2 C3 -169.4(11) . . . . ?
N2 N1 C8 C2 177.0(10) . . . . ?
N5 N4 C17 C11 178.1(10) . . . . ?
C10 C11 C12 C13 -0.6(18) . . . . ?
C10 C15 C14 C13 4.5(19) . . . . ?
O6 C6 C5 C4 -174.8(15) . . . . ?
C1 C2 C3 C4 -4.9(18) . . . . ?
C1 C6 C5 C4 2(2) . . . . ?
C17 N4 N5 C18 -166.0(10) . . . . ?
C17 C11 C12 C13 179.7(11) . . . . ?
C8 N1 N2 C9 -167.7(11) . . . . ?
C8 C2 C3 C4 172.2(12) . . . . ?
C11 C10 C15 O5 176.7(9) . . . . ?
C11 C10 C15 C14 -5.8(16) . . . . ?
C15 C10 C11 C17 -176.4(10) . . . . ?
C15 C10 C11 C12 3.9(16) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C2 C1 C6 O6 171.2(12) . . . . ?
C2 C1 C6 C5 -6(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C14 C13 C12 C11 -1(2) . . . . ?
C6 C1 C2 C8 -169.4(12) . . . . ?
C6 C1 C2 C3 7.3(18) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C16 O5 C15 C10 172.7(10) . . . . ?
C16 O5 C15 C14 -4.6(17) . . . . ?
C7 O6 C6 C1 -172(2) . . . . ?
C7 O6 C6 C5 5(3) . . . . ?

_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 0.000 0.500 1.000 103.0 26.5 ?
2 0.118 0.744 0.153 16.8 5.1 ?
3 0.382 0.244 0.347 16.8 4.6 ?
4 0.500 0.000 0.500 103.0 26.5 ?
5 0.618 0.756 0.653 16.8 4.5 ?
6 0.882 0.256 0.847 16.8 4.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT973_complex_3           
;
PROBLEM:  Check Calcd Positive Resid. Density on       Dy2       2.18 eA-3 
RESPONSE: The large residual density near Dy atoms may be due to anomalous 
dispersion effect which has no chemical significance.
;
_vrf_PLAT306_complex_3           
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O20 Check 
RESPONSE: The oxygen atom is disorderd water molecule hence it was not possible 
to identify the hydrogen atoms.
;
_vrf_PLAT342_complex_3           
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02161 Ang.
RESPONSE: This alert is generated as the data are not related to very good 
quality of crystal.
;
_vrf_PLAT420_complex_3           
;
PROBLEM:  D-H Without Acceptor       O19       --H19A      .     Please Check 
RESPONSE: This alert is generated because the donor atom is disorderd.
;
# end Validation Response 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1941827'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;IIT Kharagpur
India
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Ho2 N6 Ni2 O19, 2(Cl), H2 O'
_chemical_formula_sum            'C26 H42 Cl2 Ho2 N6 Ni2 O20'
_chemical_formula_weight         1276.83
_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'
Ho Ho -0.2175 4.6783 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.421
_cell_length_b                   23.686
_cell_length_c                   14.348
_cell_angle_alpha                90
_cell_angle_beta                 100.79
_cell_angle_gamma                90
_cell_volume                     4480.4
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38048
_cell_measurement_temperature    295.97
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.914
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.4338.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38048
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      295.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7454
_reflns_number_total             9920
_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 (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.557
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+4.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Rotating group:
 O17(H17A,H17B), O18(H18A,H18B), N6(H6A,H6B), N3(H3A,H3B), O19(H19A,H19B)
2.c Ternary CH refined with riding coordinates:
 O4(H4), O3(H3)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C17(H17), C8(H8), C14(H14), C13(H13), C12(H12), C4(H4A),
 C3(H3C), C5(H5A)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C)
;
_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
Ho1 Ho 0.43604(2) 0.56854(2) 0.82304(2) 0.02973(8) Uani 1 1 d . . . . .
Ho2 Ho 0.63580(2) 0.60047(2) 0.67735(2) 0.03172(8) Uani 1 1 d . . . . .
Ni2 Ni 0.54203(5) 0.70099(3) 0.82477(4) 0.02858(16) Uani 1 1 d . . . . .
Ni1 Ni 0.40289(5) 0.65945(3) 0.62600(4) 0.02827(15) Uani 1 1 d . . . . .
Cl1 Cl 0.7596(2) 0.59346(11) 1.0124(2) 0.1170(12) Uani 1 1 d . . . . .
O2 O 0.3986(3) 0.66727(15) 0.7815(2) 0.0287(8) Uani 1 1 d . . . . .
O4 O 0.5921(3) 0.62060(15) 0.8244(3) 0.0327(8) Uani 1 1 d . . . . .
H4 H 0.645769 0.611541 0.878635 0.039 Uiso 1 1 calc R U . . .
O1 O 0.5473(3) 0.69086(15) 0.6714(2) 0.0314(8) Uani 1 1 d . . . . .
O3 O 0.4622(3) 0.58322(15) 0.6689(2) 0.0292(8) Uani 1 1 d . . . . .
H3 H 0.436087 0.552507 0.625326 0.035 Uiso 1 1 calc R U . . .
O8 O 0.5424(3) 0.69814(16) 0.9699(3) 0.0423(10) Uani 1 1 d . . . . .
O15 O 0.2482(3) 0.64513(17) 0.5985(3) 0.0380(9) Uani 1 1 d . . . . .
O10 O 0.4161(3) 0.64816(17) 0.4865(3) 0.0365(9) Uani 1 1 d . . . . .
O16 O 0.6728(3) 0.75207(17) 0.8486(3) 0.0386(9) Uani 1 1 d . . . . .
O7 O 0.4649(3) 0.61411(18) 0.9701(3) 0.0448(10) Uani 1 1 d . . . . .
O11 O 0.5629(3) 0.50025(17) 0.8625(3) 0.0454(10) Uani 1 1 d . . . . .
O13 O 0.3434(3) 0.49743(18) 0.7390(3) 0.0459(10) Uani 1 1 d . . . . .
O9 O 0.5758(3) 0.61399(19) 0.5167(3) 0.0420(10) Uani 1 1 d . . . . .
Cl2 Cl 0.0678(2) 0.53908(19) 0.3366(4) 0.183(2) Uani 1 1 d . . . . .
O17 O 0.3767(3) 0.51012(18) 0.9377(3) 0.0490(11) Uani 1 1 d . . . . .
H17A H 0.312120 0.513683 0.932377 0.073 Uiso 1 1 d R U . . .
H17B H 0.400442 0.522359 0.994017 0.073 Uiso 1 1 d R U . . .
O5 O 0.2509(3) 0.59998(17) 0.8056(3) 0.0421(10) Uani 1 1 d . . . . .
O14 O 0.3386(3) 0.4982(2) 0.5816(3) 0.0520(11) Uani 1 1 d . . . . .
O12 O 0.6425(4) 0.51020(19) 0.7398(3) 0.0583(13) Uani 1 1 d . . . . .
N4 N 0.4797(3) 0.77947(19) 0.8136(3) 0.0325(10) Uani 1 1 d . . . . .
O18 O 0.7399(3) 0.5494(2) 0.5904(3) 0.0508(11) Uani 1 1 d . . . . .
H18A H 0.789412 0.570760 0.576252 0.076 Uiso 1 1 d R U . . .
H18B H 0.705355 0.539764 0.533686 0.076 Uiso 1 1 d R U . . .
N1 N 0.3512(4) 0.7383(2) 0.5912(3) 0.0385(11) Uani 1 1 d . . . . .
O6 O 0.7355(3) 0.6882(2) 0.6446(3) 0.0541(12) Uani 1 1 d . . . . .
N2 N 0.2459(4) 0.7406(2) 0.5731(3) 0.0438(13) Uani 1 1 d . . . . .
H2 H 0.213328 0.771861 0.561314 0.053 Uiso 1 1 calc R U . . .
N5 N 0.5512(4) 0.8219(2) 0.8170(3) 0.0410(12) Uani 1 1 d . . . . .
H5 H 0.535082 0.856747 0.805723 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3145(4) 0.6926(2) 0.8015(3) 0.0296(12) Uani 1 1 d . . . . .
N6 N 0.7212(4) 0.8454(2) 0.8570(4) 0.0505(14) Uani 1 1 d . . . . .
H6A H 0.767653 0.839310 0.823872 0.061 Uiso 1 1 d R U . . .
H6B H 0.692984 0.877616 0.840851 0.061 Uiso 1 1 d R U . . .
N3 N 0.0955(4) 0.6896(3) 0.5525(4) 0.0577(16) Uani 1 1 d . . . . .
H3A H 0.069570 0.681487 0.601824 0.069 Uiso 1 1 d R U . . .
H3B H 0.074793 0.722884 0.532597 0.069 Uiso 1 1 d R U . . .
C1 C 0.5792(4) 0.7358(2) 0.6245(4) 0.0347(13) Uani 1 1 d . . . . .
C19 C 0.4942(4) 0.6272(2) 0.4612(3) 0.0316(12) Uani 1 1 d . . . . .
C25 C 0.3068(5) 0.4816(3) 0.6543(4) 0.0408(14) Uani 1 1 d . . . . .
C17 C 0.3858(4) 0.7926(3) 0.8109(4) 0.0400(14) Uani 1 1 d . . . . .
H17 H 0.369186 0.830765 0.808842 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5113(5) 0.6558(3) 1.0121(4) 0.0420(14) Uani 1 1 d . . . . .
C15 C 0.2306(4) 0.6582(3) 0.8089(4) 0.0361(13) Uani 1 1 d . . . . .
O19 O 0.7998(4) 0.5994(3) 0.7845(4) 0.085(2) Uani 1 1 d . . . . .
H19A H 0.844216 0.568720 0.773289 0.127 Uiso 1 1 d R U . . .
H19B H 0.796533 0.591550 0.850554 0.127 Uiso 1 1 d R U . . .
C11 C 0.3034(4) 0.7520(2) 0.8109(4) 0.0348(13) Uani 1 1 d . . . . .
C9 C 0.1975(4) 0.6899(3) 0.5752(4) 0.0400(14) Uani 1 1 d . . . . .
C18 C 0.6515(4) 0.8035(3) 0.8404(4) 0.0376(13) Uani 1 1 d . . . . .
C2 C 0.5145(5) 0.7812(2) 0.5854(4) 0.0434(15) Uani 1 1 d . . . . .
C23 C 0.6328(5) 0.4877(2) 0.8172(4) 0.0420(15) Uani 1 1 d . . . . .
C8 C 0.4031(5) 0.7821(3) 0.5770(4) 0.0489(17) Uani 1 1 d . . . . .
H8 H 0.368860 0.815824 0.560596 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1367(5) 0.6810(3) 0.8171(4) 0.0463(15) Uani 1 1 d . . . . .
H14 H 0.081250 0.657507 0.817652 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6816(5) 0.7369(3) 0.6141(4) 0.0467(16) Uani 1 1 d . . . . .
C13 C 0.1269(5) 0.7387(3) 0.8244(5) 0.0538(18) Uani 1 1 d . . . . .
H13 H 0.064791 0.753949 0.831136 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2084(5) 0.7746(3) 0.8220(5) 0.0474(16) Uani 1 1 d . . . . .
H12 H 0.200548 0.813358 0.827577 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7080(6) 0.4420(3) 0.8585(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.770092 0.459245 0.889664 0.095 Uiso 1 1 calc R U . . .
H24B H 0.721349 0.417956 0.808421 0.095 Uiso 1 1 calc R U . . .
H24C H 0.679958 0.419995 0.903546 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1665(6) 0.5621(3) 0.8046(6) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.190440 0.523783 0.808741 0.099 Uiso 1 1 calc R U . . .
H16B H 0.118186 0.567021 0.746739 0.099 Uiso 1 1 calc R U . . .
H16C H 0.134633 0.570147 0.857709 0.099 Uiso 1 1 calc R U . . .
C4 C 0.6595(7) 0.8300(3) 0.5423(5) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.686727 0.861568 0.517789 0.081 Uiso 1 1 calc R U . . .
C20 C 0.4880(5) 0.6162(3) 0.3559(4) 0.0538(18) Uani 1 1 d . . . . .
H20A H 0.467639 0.577839 0.341785 0.081 Uiso 1 1 calc R U . . .
H20B H 0.553239 0.622581 0.339575 0.081 Uiso 1 1 calc R U . . .
H20C H 0.439181 0.641288 0.319973 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5577(7) 0.8288(3) 0.5474(4) 0.060(2) Uani 1 1 d . . . . .
H3C H 0.516903 0.859592 0.525689 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7214(6) 0.7841(4) 0.5739(5) 0.070(2) Uani 1 1 d . . . . .
H5A H 0.789326 0.784559 0.568365 0.084 Uiso 1 1 calc R U . . .
C22 C 0.5342(7) 0.6550(3) 1.1198(4) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.575945 0.686820 1.142783 0.115 Uiso 1 1 calc R U . . .
H22B H 0.569294 0.620737 1.141491 0.115 Uiso 1 1 calc R U . . .
H22C H 0.471869 0.656907 1.143365 0.115 Uiso 1 1 calc R U . . .
C26 C 0.2220(7) 0.4389(4) 0.6424(6) 0.086(3) Uani 1 1 d . . . . .
H26A H 0.232562 0.413597 0.695577 0.129 Uiso 1 1 calc R U . . .
H26B H 0.220959 0.417938 0.585040 0.129 Uiso 1 1 calc R U . . .
H26C H 0.158428 0.458147 0.639132 0.129 Uiso 1 1 calc R U . . .
C7 C 0.8379(6) 0.6845(5) 0.6255(9) 0.118(4) Uani 1 1 d . . . . .
H7A H 0.865137 0.647726 0.642852 0.176 Uiso 1 1 calc R U . . .
H7B H 0.879688 0.712642 0.661988 0.176 Uiso 1 1 calc R U . . .
H7C H 0.836451 0.690830 0.559215 0.176 Uiso 1 1 calc R U . . .
O0AA O 0.0029(8) 0.5794(4) 0.5399(8) 0.140(3) Uani 1 1 d G . . . .
H0AA H -0.017880 0.554642 0.574690 0.211 Uiso 1 1 d G U . . .
H0AB H 0.048315 0.565060 0.512996 0.211 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.442(3) . ?
Ho1 O4 2.428(4) . ?
Ho1 O3 2.330(4) . ?
Ho1 O7 2.337(4) . ?
Ho1 O11 2.340(4) . ?
Ho1 O13 2.297(4) . ?
Ho1 O17 2.397(4) . ?
Ho1 O5 2.561(4) . ?
Ho2 O4 2.342(4) . ?
Ho2 O1 2.442(4) . ?
Ho2 O3 2.346(4) . ?
Ho2 O9 2.317(4) . ?
Ho2 O12 2.314(4) . ?
Ho2 O18 2.372(4) . ?
Ho2 O6 2.561(5) . ?
Ho2 O19 2.437(5) . ?
Ni2 O2 2.069(3) . ?
Ni2 O4 2.020(4) . ?
Ni2 O1 2.228(4) . ?
Ni2 O8 2.083(4) . ?
Ni2 O16 2.107(4) . ?
Ni2 N4 2.032(5) . ?
Ni1 O2 2.250(3) . ?
Ni1 O1 2.065(4) . ?
Ni1 O3 2.022(3) . ?
Ni1 O15 2.068(4) . ?
Ni1 O10 2.060(4) . ?
Ni1 N1 2.022(5) . ?
O2 C10 1.356(6) . ?
O4 H4 0.9800 . ?
O1 C1 1.370(6) . ?
O3 H3 0.9800 . ?
O8 C21 1.282(7) . ?
O15 C9 1.270(7) . ?
O10 C19 1.273(7) . ?
O16 C18 1.252(7) . ?
O7 C21 1.258(7) . ?
O11 C23 1.272(7) . ?
O13 C25 1.278(7) . ?
O9 C19 1.267(6) . ?
O17 H17A 0.8604 . ?
O17 H17B 0.8617 . ?
O5 C15 1.409(7) . ?
O5 C16 1.444(8) . ?
O14 C25 1.262(7) . ?
O12 C23 1.260(7) . ?
N4 N5 1.384(6) . ?
N4 C17 1.292(7) . ?
O18 H18A 0.8890 . ?
O18 H18B 0.8879 . ?
N1 N2 1.389(7) . ?
N1 C8 1.285(8) . ?
O6 C6 1.389(8) . ?
O6 C7 1.453(9) . ?
N2 H2 0.8600 . ?
N2 C9 1.369(8) . ?
N5 H5 0.8600 . ?
N5 C18 1.395(8) . ?
C10 C15 1.410(8) . ?
C10 C11 1.425(8) . ?
N6 H6A 0.8634 . ?
N6 H6B 0.8645 . ?
N6 C18 1.353(7) . ?
N3 H3A 0.8665 . ?
N3 H3B 0.8666 . ?
N3 C9 1.347(7) . ?
C1 C2 1.428(8) . ?
C1 C6 1.411(9) . ?
C19 C20 1.519(7) . ?
C25 C26 1.508(9) . ?
C17 H17 0.9300 . ?
C17 C11 1.465(8) . ?
C21 C22 1.518(8) . ?
C15 C14 1.396(8) . ?
O19 H19A 0.9726 . ?
O19 H19B 0.9744 . ?
C11 C12 1.419(8) . ?
C2 C8 1.477(9) . ?
C2 C3 1.424(9) . ?
C23 C24 1.523(8) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.380(10) . ?
C6 C5 1.408(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(9) . ?
C12 H12 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 H4A 0.9300 . ?
C4 C3 1.382(11) . ?
C4 C5 1.392(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3C 0.9300 . ?
C5 H5A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O0AA H0AA 0.8502 . ?
O0AA H0AB 0.8505 . ?

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 Ho1 O5 63.01(12) . . ?
O4 Ho1 O2 69.71(12) . . ?
O4 Ho1 O5 132.30(12) . . ?
O3 Ho1 O2 71.70(12) . . ?
O3 Ho1 O4 69.43(12) . . ?
O3 Ho1 O7 139.41(14) . . ?
O3 Ho1 O11 95.77(14) . . ?
O3 Ho1 O17 150.02(14) . . ?
O3 Ho1 O5 100.34(13) . . ?
O7 Ho1 O2 76.71(13) . . ?
O7 Ho1 O4 76.18(14) . . ?
O7 Ho1 O11 96.36(15) . . ?
O7 Ho1 O17 70.56(15) . . ?
O7 Ho1 O5 87.02(15) . . ?
O11 Ho1 O2 145.90(13) . . ?
O11 Ho1 O4 76.20(14) . . ?
O11 Ho1 O17 75.82(16) . . ?
O11 Ho1 O5 150.87(14) . . ?
O13 Ho1 O2 120.50(13) . . ?
O13 Ho1 O4 139.29(14) . . ?
O13 Ho1 O3 76.92(14) . . ?
O13 Ho1 O7 142.63(15) . . ?
O13 Ho1 O11 85.29(15) . . ?
O13 Ho1 O17 73.76(15) . . ?
O13 Ho1 O5 75.04(15) . . ?
O17 Ho1 O2 129.86(14) . . ?
O17 Ho1 O4 133.21(13) . . ?
O17 Ho1 O5 78.13(14) . . ?
O4 Ho2 O1 69.58(12) . . ?
O4 Ho2 O3 70.63(12) . . ?
O4 Ho2 O18 148.10(14) . . ?
O4 Ho2 O6 103.15(14) . . ?
O4 Ho2 O19 77.44(17) . . ?
O1 Ho2 O6 63.24(13) . . ?
O3 Ho2 O1 71.29(12) . . ?
O3 Ho2 O18 124.12(14) . . ?
O3 Ho2 O6 132.80(13) . . ?
O3 Ho2 O19 143.27(17) . . ?
O9 Ho2 O4 140.25(13) . . ?
O9 Ho2 O1 76.56(13) . . ?
O9 Ho2 O3 79.37(13) . . ?
O9 Ho2 O18 71.15(14) . . ?
O9 Ho2 O6 78.57(15) . . ?
O9 Ho2 O19 137.21(19) . . ?
O12 Ho2 O4 80.64(14) . . ?
O12 Ho2 O1 143.82(15) . . ?
O12 Ho2 O3 79.92(15) . . ?
O12 Ho2 O9 119.60(16) . . ?
O12 Ho2 O18 75.41(16) . . ?
O12 Ho2 O6 146.82(17) . . ?
O12 Ho2 O19 77.4(2) . . ?
O18 Ho2 O1 139.42(14) . . ?
O18 Ho2 O6 86.46(16) . . ?
O18 Ho2 O19 77.01(18) . . ?
O19 Ho2 O1 114.02(18) . . ?
O19 Ho2 O6 71.54(19) . . ?
O2 Ni2 O1 82.06(13) . . ?
O2 Ni2 O8 96.65(15) . . ?
O2 Ni2 O16 166.06(15) . . ?
O4 Ni2 O2 85.79(14) . . ?
O4 Ni2 O1 79.85(14) . . ?
O4 Ni2 O8 91.92(15) . . ?
O4 Ni2 O16 105.92(15) . . ?
O4 Ni2 N4 173.91(16) . . ?
O8 Ni2 O1 171.73(15) . . ?
O8 Ni2 O16 90.60(16) . . ?
O16 Ni2 O1 92.42(14) . . ?
N4 Ni2 O2 89.04(16) . . ?
N4 Ni2 O1 96.26(16) . . ?
N4 Ni2 O8 91.88(17) . . ?
N4 Ni2 O16 78.80(17) . . ?
O1 Ni1 O2 81.63(13) . . ?
O1 Ni1 O15 165.77(16) . . ?
O3 Ni1 O2 81.58(13) . . ?
O3 Ni1 O1 86.16(15) . . ?
O3 Ni1 O15 103.62(16) . . ?
O3 Ni1 O10 94.55(15) . . ?
O3 Ni1 N1 175.66(17) . . ?
O15 Ni1 O2 89.50(14) . . ?
O10 Ni1 O2 175.62(14) . . ?
O10 Ni1 O1 96.12(15) . . ?
O10 Ni1 O15 93.41(15) . . ?
N1 Ni1 O2 95.60(16) . . ?
N1 Ni1 O1 90.19(18) . . ?
N1 Ni1 O15 79.56(18) . . ?
N1 Ni1 O10 88.16(17) . . ?
Ni2 O2 Ho1 99.15(13) . . ?
Ni2 O2 Ni1 97.72(14) . . ?
Ni1 O2 Ho1 96.94(13) . . ?
C10 O2 Ho1 120.9(3) . . ?
C10 O2 Ni2 122.0(3) . . ?
C10 O2 Ni1 115.0(3) . . ?
Ho1 O4 H4 113.6 . . ?
Ho2 O4 Ho1 104.51(13) . . ?
Ho2 O4 H4 113.6 . . ?
Ni2 O4 Ho1 101.06(15) . . ?
Ni2 O4 Ho2 109.50(16) . . ?
Ni2 O4 H4 113.6 . . ?
Ni2 O1 Ho2 99.49(13) . . ?
Ni1 O1 Ho2 96.71(14) . . ?
Ni1 O1 Ni2 98.54(15) . . ?
C1 O1 Ho2 120.3(3) . . ?
C1 O1 Ni2 118.2(3) . . ?
C1 O1 Ni1 119.1(3) . . ?
Ho1 O3 Ho2 107.55(13) . . ?
Ho1 O3 H3 113.3 . . ?
Ho2 O3 H3 113.3 . . ?
Ni1 O3 Ho1 107.55(15) . . ?
Ni1 O3 Ho2 100.99(15) . . ?
Ni1 O3 H3 113.3 . . ?
C21 O8 Ni2 123.9(3) . . ?
C9 O15 Ni1 112.5(4) . . ?
C19 O10 Ni1 123.6(3) . . ?
C18 O16 Ni2 112.0(4) . . ?
C21 O7 Ho1 141.1(4) . . ?
C23 O11 Ho1 127.6(4) . . ?
C25 O13 Ho1 142.0(4) . . ?
C19 O9 Ho2 139.3(4) . . ?
Ho1 O17 H17A 110.0 . . ?
Ho1 O17 H17B 109.7 . . ?
H17A O17 H17B 103.8 . . ?
C15 O5 Ho1 118.2(3) . . ?
C15 O5 C16 116.9(5) . . ?
C16 O5 Ho1 124.4(4) . . ?
C23 O12 Ho2 136.8(4) . . ?
N5 N4 Ni2 112.9(3) . . ?
C17 N4 Ni2 127.4(4) . . ?
C17 N4 N5 119.5(5) . . ?
Ho2 O18 H18A 111.6 . . ?
Ho2 O18 H18B 110.8 . . ?
H18A O18 H18B 102.7 . . ?
N2 N1 Ni1 111.9(4) . . ?
C8 N1 Ni1 127.8(4) . . ?
C8 N1 N2 120.0(5) . . ?
C6 O6 Ho2 118.2(3) . . ?
C6 O6 C7 116.4(6) . . ?
C7 O6 Ho2 122.1(5) . . ?
N1 N2 H2 122.2 . . ?
C9 N2 N1 115.6(5) . . ?
C9 N2 H2 122.2 . . ?
N4 N5 H5 122.8 . . ?
N4 N5 C18 114.4(5) . . ?
C18 N5 H5 122.8 . . ?
O2 C10 C15 118.0(5) . . ?
O2 C10 C11 124.3(5) . . ?
C15 C10 C11 117.7(5) . . ?
H6A N6 H6B 109.0 . . ?
C18 N6 H6A 109.1 . . ?
C18 N6 H6B 110.2 . . ?
H3A N3 H3B 108.5 . . ?
C9 N3 H3A 110.4 . . ?
C9 N3 H3B 108.8 . . ?
O1 C1 C2 123.7(5) . . ?
O1 C1 C6 117.8(5) . . ?
C6 C1 C2 118.5(5) . . ?
O10 C19 C20 117.1(5) . . ?
O9 C19 O10 125.3(5) . . ?
O9 C19 C20 117.6(5) . . ?
O13 C25 C26 116.8(6) . . ?
O14 C25 O13 124.4(6) . . ?
O14 C25 C26 118.7(6) . . ?
N4 C17 H17 117.5 . . ?
N4 C17 C11 125.1(5) . . ?
C11 C17 H17 117.5 . . ?
O8 C21 C22 117.9(5) . . ?
O7 C21 O8 124.3(5) . . ?
O7 C21 C22 117.7(6) . . ?
O5 C15 C10 113.6(5) . . ?
C14 C15 O5 124.4(6) . . ?
C14 C15 C10 122.0(6) . . ?
Ho2 O19 H19A 114.4 . . ?
Ho2 O19 H19B 114.6 . . ?
H19A O19 H19B 99.1 . . ?
C10 C11 C17 123.8(5) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 C17 116.6(5) . . ?
O15 C9 N2 120.3(5) . . ?
O15 C9 N3 121.9(6) . . ?
N3 C9 N2 117.7(5) . . ?
O16 C18 N5 121.3(5) . . ?
O16 C18 N6 123.9(6) . . ?
N6 C18 N5 114.7(5) . . ?
C1 C2 C8 125.1(5) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 C8 115.9(6) . . ?
O11 C23 C24 117.7(6) . . ?
O12 C23 O11 124.0(5) . . ?
O12 C23 C24 118.3(6) . . ?
N1 C8 C2 123.0(5) . . ?
N1 C8 H8 118.5 . . ?
C2 C8 H8 118.5 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.4 . . ?
O6 C6 C1 114.3(5) . . ?
O6 C6 C5 125.0(7) . . ?
C5 C6 C1 120.7(7) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(7) . . ?
C5 C4 H4A 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 H3C 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3C 119.5 . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5A 119.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C7 H7A 109.5 . . ?
O6 C7 H7B 109.5 . . ?
O6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H0AA O0AA H0AB 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
Ho1 O2 C10 C15 -25.9(5) . . . . ?
Ho1 O2 C10 C11 157.3(4) . . . . ?
Ho1 O7 C21 O8 19.3(11) . . . . ?
Ho1 O7 C21 C22 -159.0(6) . . . . ?
Ho1 O11 C23 O12 -2.1(9) . . . . ?
Ho1 O11 C23 C24 179.0(4) . . . . ?
Ho1 O13 C25 O14 21.4(11) . . . . ?
Ho1 O13 C25 C26 -160.5(6) . . . . ?
Ho1 O5 C15 C10 12.8(6) . . . . ?
Ho1 O5 C15 C14 -168.3(4) . . . . ?
Ho2 O1 C1 C2 154.7(4) . . . . ?
Ho2 O1 C1 C6 -25.0(6) . . . . ?
Ho2 O9 C19 O10 13.7(10) . . . . ?
Ho2 O9 C19 C20 -165.0(5) . . . . ?
Ho2 O12 C23 O11 44.6(10) . . . . ?
Ho2 O12 C23 C24 -136.5(6) . . . . ?
Ho2 O6 C6 C1 13.2(7) . . . . ?
Ho2 O6 C6 C5 -165.5(5) . . . . ?
Ni2 O2 C10 C15 -152.3(4) . . . . ?
Ni2 O2 C10 C11 30.9(6) . . . . ?
Ni2 O1 C1 C2 -83.4(5) . . . . ?
Ni2 O1 C1 C6 97.0(5) . . . . ?
Ni2 O8 C21 O7 -9.6(9) . . . . ?
Ni2 O8 C21 C22 168.7(5) . . . . ?
Ni2 O16 C18 N5 -0.7(7) . . . . ?
Ni2 O16 C18 N6 176.4(5) . . . . ?
Ni2 N4 N5 C18 -8.4(6) . . . . ?
Ni2 N4 C17 C11 -3.2(8) . . . . ?
Ni1 O2 C10 C15 89.9(5) . . . . ?
Ni1 O2 C10 C11 -86.9(5) . . . . ?
Ni1 O1 C1 C2 36.0(6) . . . . ?
Ni1 O1 C1 C6 -143.7(4) . . . . ?
Ni1 O15 C9 N2 -1.9(6) . . . . ?
Ni1 O15 C9 N3 178.6(4) . . . . ?
Ni1 O10 C19 O9 -4.7(8) . . . . ?
Ni1 O10 C19 C20 174.0(4) . . . . ?
Ni1 N1 N2 C9 -4.5(6) . . . . ?
Ni1 N1 C8 C2 -0.7(9) . . . . ?
O2 C10 C15 O5 7.4(6) . . . . ?
O2 C10 C15 C14 -171.6(5) . . . . ?
O2 C10 C11 C17 -7.3(8) . . . . ?
O2 C10 C11 C12 173.3(5) . . . . ?
O1 C1 C2 C8 -9.7(9) . . . . ?
O1 C1 C2 C3 173.1(5) . . . . ?
O1 C1 C6 O6 6.7(7) . . . . ?
O1 C1 C6 C5 -174.6(5) . . . . ?
O5 C15 C14 C13 176.8(5) . . . . ?
N4 N5 C18 O16 6.1(8) . . . . ?
N4 N5 C18 N6 -171.2(5) . . . . ?
N4 C17 C11 C10 -8.5(9) . . . . ?
N4 C17 C11 C12 170.9(6) . . . . ?
N1 N2 C9 O15 4.4(8) . . . . ?
N1 N2 C9 N3 -176.1(5) . . . . ?
O6 C6 C5 C4 177.6(6) . . . . ?
N2 N1 C8 C2 -173.7(5) . . . . ?
N5 N4 C17 C11 -177.4(5) . . . . ?
C10 C15 C14 C13 -4.3(9) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C1 C2 C8 N1 -10.7(9) . . . . ?
C1 C2 C3 C4 4.2(9) . . . . ?
C1 C6 C5 C4 -1.1(10) . . . . ?
C17 N4 N5 C18 166.7(5) . . . . ?
C17 C11 C12 C13 -178.8(6) . . . . ?
C15 C10 C11 C17 175.9(5) . . . . ?
C15 C10 C11 C12 -3.4(8) . . . . ?
C15 C14 C13 C12 1.2(10) . . . . ?
C11 C10 C15 O5 -175.7(4) . . . . ?
C11 C10 C15 C14 5.4(8) . . . . ?
C2 C1 C6 O6 -173.0(5) . . . . ?
C2 C1 C6 C5 5.7(8) . . . . ?
C8 N1 N2 C9 169.6(5) . . . . ?
C8 C2 C3 C4 -173.2(6) . . . . ?
C14 C13 C12 C11 0.6(10) . . . . ?
C6 C1 C2 C8 169.9(5) . . . . ?
C6 C1 C2 C3 -7.2(8) . . . . ?
C16 O5 C15 C10 -174.9(5) . . . . ?
C16 O5 C15 C14 4.1(8) . . . . ?
C3 C2 C8 N1 166.5(6) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C5 C4 C3 C2 0.5(10) . . . . ?
C7 O6 C6 C1 173.2(7) . . . . ?
C7 O6 C6 C5 -5.5(10) . . . . ?

_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 0.109 0.271 0.156 26.1 2.9 ?
2 0.000 0.500 0.000 112.8 17.3 ?
3 -0.109 0.729 0.844 26.1 3.3 ?
4 0.391 0.771 0.344 26.1 2.5 ?
5 0.500 0.000 0.500 112.8 17.3 ?
6 0.609 0.229 0.656 26.1 3.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_complex_4           
;
PROBLEM:  D-H Without Acceptor       O17       --H17A      .     Please Check 
RESPONSE: This alert is generated because the donor atom is disorderd.
;
# end Validation Response 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1941825'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;IIT Kharagpur
India
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 N6 Ni2 O19 Tb2, 2(Cl), O'
_chemical_formula_sum            'C26 H42 Cl2 N6 Ni2 O20 Tb2'
_chemical_formula_weight         1264.81
_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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.757(5)
_cell_length_b                   24.089(14)
_cell_length_c                   14.377(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.228(10)
_cell_angle_gamma                90
_cell_volume                     4618(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    298.17
_cell_measurement_theta_max      27.206
_cell_measurement_theta_min      2.925
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.3596.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      298.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7867
_reflns_number_total             10195
_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 (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.512
_refine_diff_density_min         -5.043
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+29.3597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H17A \\sim Tb1-H17B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed U11: Cl2(0.161104)
 Fixed U12: Cl2(0.011026)
 Fixed U13: Cl2(-0.010772)
 Fixed U22: Cl2(0.16193)
 Fixed U23: Cl2(0.00017)
 Fixed U33: Cl2(0.18757)
5.a Free rotating group:
 O17(H17A,H17B)
5.b Rotating group:
 O18(H18A,H18B), O19(H19A,H19B)
5.c Ternary CH refined with riding coordinates:
 O3(H3), O4(H4)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C17(H17), C8(H8), C14(H14), C13(H13), C12(H12), C3(H3C),
 C5(H5A), C4(H4A)
5.e X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
5.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C)
;
_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
Tb1 Tb 0.56378(3) 0.56775(2) 0.17711(3) 0.03949(14) Uani 1 1 d D . . . .
Tb2 Tb 0.37603(4) 0.60216(2) 0.32122(3) 0.05165(16) Uani 1 1 d . . . . .
Ni1 Ni 0.60890(8) 0.65920(4) 0.37572(7) 0.0360(2) Uani 1 1 d . . . . .
Ni2 Ni 0.46770(8) 0.69980(4) 0.17360(7) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.6076(4) 0.6655(2) 0.2207(4) 0.0375(12) Uani 1 1 d . . . . .
O3 O 0.5479(4) 0.5847(2) 0.3330(4) 0.0394(12) Uani 1 1 d . . . . .
H3 H 0.575169 0.554766 0.378006 0.047 Uiso 1 1 calc R U . . .
O4 O 0.4151(5) 0.6218(2) 0.1720(4) 0.0488(15) Uani 1 1 d . . . . .
H4 H 0.359872 0.613789 0.116073 0.059 Uiso 1 1 calc R U . . .
O1 O 0.4671(5) 0.6918(2) 0.3278(4) 0.0413(12) Uani 1 1 d . . . . .
O15 O 0.7616(5) 0.6438(3) 0.4054(4) 0.0493(15) Uani 1 1 d . . . . .
O8 O 0.4623(6) 0.6969(3) 0.0293(4) 0.0570(17) Uani 1 1 d . . . . .
O10 O 0.6002(5) 0.6490(3) 0.5150(4) 0.0488(15) Uani 1 1 d . . . . .
O16 O 0.3428(5) 0.7521(3) 0.1487(4) 0.0518(15) Uani 1 1 d . . . . .
O5 O 0.7471(5) 0.5963(3) 0.1995(5) 0.0530(16) Uani 1 1 d . . . . .
O17 O 0.6200(6) 0.5090(3) 0.0655(5) 0.0606(18) Uani 1 1 d G . . . .
H17A H 0.592429 0.521953 0.010351 0.091 Uiso 1 1 d DG U . . .
H17B H 0.681898 0.516406 0.073451 0.091 Uiso 1 1 d DG U . . .
O7 O 0.5364(6) 0.6135(3) 0.0294(4) 0.0562(17) Uani 1 1 d . . . . .
O13 O 0.6497(6) 0.4950(3) 0.2664(5) 0.0616(18) Uani 1 1 d . . . . .
N1 N 0.6640(6) 0.7361(3) 0.4102(5) 0.0484(18) Uani 1 1 d . . . . .
N4 N 0.5335(6) 0.7755(3) 0.1865(5) 0.0434(16) Uani 1 1 d . . . . .
O9 O 0.4404(6) 0.6199(4) 0.4833(5) 0.069(2) Uani 1 1 d . . . . .
O11 O 0.4331(6) 0.5018(3) 0.1323(5) 0.0607(18) Uani 1 1 d . . . . .
N2 N 0.7674(6) 0.7382(3) 0.4272(5) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.800383 0.768799 0.437603 0.066 Uiso 1 1 calc R U . . .
O12 O 0.3622(7) 0.5128(3) 0.2536(6) 0.078(2) Uani 1 1 d . . . . .
N5 N 0.4647(7) 0.8182(3) 0.1848(5) 0.0529(19) Uani 1 1 d . . . . .
H5 H 0.482680 0.852096 0.197634 0.063 Uiso 1 1 calc R U . . .
O14 O 0.6539(7) 0.4929(4) 0.4210(6) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.6896(7) 0.6884(3) 0.1997(5) 0.0403(18) Uani 1 1 d . . . . .
C15 C 0.7689(7) 0.6528(4) 0.1922(6) 0.0460(19) Uani 1 1 d . . . . .
N3 N 0.9122(7) 0.6891(5) 0.4496(6) 0.071(3) Uani 1 1 d . . . . .
H3A H 0.944726 0.658474 0.451220 0.085 Uiso 1 1 calc R U . . .
H3B H 0.944128 0.719883 0.463228 0.085 Uiso 1 1 calc R U . . .
N6 N 0.2994(7) 0.8436(4) 0.1507(7) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.236188 0.836464 0.134866 0.081 Uiso 1 1 calc R U . . .
H6B H 0.319761 0.877361 0.160046 0.081 Uiso 1 1 calc R U . . .
C9 C 0.8126(8) 0.6888(5) 0.4262(6) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.2832(6) 0.6937(4) 0.3473(8) 0.088(3) Uani 1 1 d . . . . .
C21 C 0.4924(9) 0.6554(4) -0.0119(6) 0.056(2) Uani 1 1 d . . . . .
C17 C 0.6251(8) 0.7873(4) 0.1892(6) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.643018 0.824557 0.191484 0.060 Uiso 1 1 calc R U . . .
C1 C 0.4408(7) 0.7368(4) 0.3728(6) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.6161(9) 0.7798(4) 0.4245(7) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.651801 0.812338 0.443312 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5228(8) 0.6324(4) 0.5405(7) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.3661(8) 0.8021(4) 0.1609(6) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.7022(7) 0.7467(4) 0.1888(6) 0.046(2) Uani 1 1 d . . . . .
O18 O 0.2672(8) 0.5581(5) 0.4054(7) 0.094(3) Uani 1 1 d . . . . .
H18A H 0.244880 0.522803 0.382057 0.141 Uiso 1 1 d R U . . .
H18B H 0.205861 0.576458 0.396902 0.141 Uiso 1 1 d R U . . .
C2 C 0.5076(10) 0.7801(4) 0.4122(6) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.3662(8) 0.4906(4) 0.1769(8) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.8596(9) 0.6739(5) 0.1808(8) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.912343 0.649926 0.179876 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8708(8) 0.7288(5) 0.1712(8) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.931043 0.742450 0.162117 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7944(9) 0.7655(4) 0.1747(8) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.804108 0.803264 0.167578 0.075 Uiso 1 1 calc R U . . .
O19 O 0.2139(7) 0.6027(6) 0.2048(10) 0.125(4) Uani 1 1 d . . . . .
H19A H 0.152952 0.598777 0.216738 0.187 Uiso 1 1 d R U . . .
H19B H 0.201356 0.607155 0.140737 0.187 Uiso 1 1 d R U . . .
C25 C 0.6809(9) 0.4745(4) 0.3484(8) 0.062(3) Uani 1 1 d . . . . .
C6 C 0.3403(10) 0.7402(5) 0.3785(8) 0.070(3) Uani 1 1 d . . . . .
C24 C 0.2896(10) 0.4460(5) 0.1368(10) 0.079(4) Uani 1 1 d . . . . .
H24A H 0.224342 0.462512 0.116035 0.118 Uiso 1 1 calc R U . . .
H24B H 0.288925 0.418932 0.185722 0.118 Uiso 1 1 calc R U . . .
H24C H 0.306954 0.428216 0.083339 0.118 Uiso 1 1 calc R U . . .
C3 C 0.4689(13) 0.8290(4) 0.4483(8) 0.084(4) Uani 1 1 d . . . . .
H3C H 0.511273 0.858670 0.471088 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3052(12) 0.7890(6) 0.4160(10) 0.091(5) Uani 1 1 d . . . . .
H5A H 0.238207 0.791265 0.417691 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5311(10) 0.6267(6) 0.6461(8) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.560712 0.591451 0.667953 0.113 Uiso 1 1 calc R U . . .
H20B H 0.465551 0.628942 0.657967 0.113 Uiso 1 1 calc R U . . .
H20C H 0.572441 0.655971 0.679930 0.113 Uiso 1 1 calc R U . . .
C4 C 0.3665(13) 0.8318(5) 0.4489(9) 0.089(5) Uani 1 1 d . . . . .
H4A H 0.341504 0.863410 0.472183 0.107 Uiso 1 1 calc R U . . .
C16 C 0.8265(11) 0.5579(5) 0.2026(13) 0.091(4) Uani 1 1 d . . . . .
H16A H 0.853606 0.563485 0.147860 0.136 Uiso 1 1 calc R U . . .
H16B H 0.801203 0.520695 0.201773 0.136 Uiso 1 1 calc R U . . .
H16C H 0.878136 0.563591 0.260270 0.136 Uiso 1 1 calc R U . . .
C22 C 0.4736(14) 0.6569(6) -0.1217(8) 0.106(6) Uani 1 1 d . . . . .
H22A H 0.454598 0.693814 -0.144287 0.159 Uiso 1 1 calc R U . . .
H22B H 0.420758 0.631509 -0.149664 0.159 Uiso 1 1 calc R U . . .
H22C H 0.533765 0.646443 -0.139754 0.159 Uiso 1 1 calc R U . . .
C26 C 0.7498(15) 0.4267(7) 0.3604(13) 0.121(6) Uani 1 1 d . U . . .
H26A H 0.725852 0.397817 0.395143 0.181 Uiso 1 1 calc R U . . .
H26B H 0.815518 0.438017 0.395334 0.181 Uiso 1 1 calc R U . . .
H26C H 0.752834 0.412972 0.298440 0.181 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2547(4) 0.5958(2) -0.0277(5) 0.173(3) Uani 1 1 d . . . . .
O21 O 1.026(2) 0.5824(11) 0.4520(19) 0.248(11) Uani 1 1 d . U . . .
Cl2 Cl 0.0768(5) 0.4686(3) 0.3325(6) 0.170 Uani 1 1 d . . . . .
C7 C 0.1823(15) 0.6895(10) 0.362(2) 0.209(11) Uani 1 1 d . . . . .
H7A H 0.148510 0.658279 0.326848 0.313 Uiso 1 1 calc R U . . .
H7B H 0.145795 0.722836 0.339758 0.313 Uiso 1 1 calc R U . . .
H7C H 0.186309 0.684589 0.429105 0.313 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.474(5) . ?
Tb1 O3 2.341(6) . ?
Tb1 O4 2.411(7) . ?
Tb1 O5 2.556(7) . ?
Tb1 O17 2.405(7) . ?
Tb1 O7 2.340(6) . ?
Tb1 O13 2.317(6) . ?
Tb1 O11 2.367(7) . ?
Tb2 O3 2.366(6) . ?
Tb2 O4 2.384(7) . ?
Tb2 O1 2.486(6) . ?
Tb2 O9 2.320(8) . ?
Tb2 O12 2.351(8) . ?
Tb2 O6 2.620(9) . ?
Tb2 O18 2.392(9) . ?
Tb2 O19 2.437(10) . ?
Ni1 O2 2.230(5) . ?
Ni1 O3 2.012(6) . ?
Ni1 O1 2.059(6) . ?
Ni1 O15 2.072(7) . ?
Ni1 O10 2.050(6) . ?
Ni1 N1 2.017(7) . ?
Ni2 O2 2.050(6) . ?
Ni2 O4 2.011(6) . ?
Ni2 O1 2.227(6) . ?
Ni2 O8 2.059(6) . ?
Ni2 O16 2.089(7) . ?
Ni2 N4 2.024(7) . ?
O2 C10 1.354(10) . ?
O3 H3 0.9800 . ?
O4 H4 0.9800 . ?
O1 C1 1.357(10) . ?
O15 C9 1.285(11) . ?
O8 C21 1.281(11) . ?
O10 C19 1.272(11) . ?
O16 C18 1.247(11) . ?
O5 C15 1.404(11) . ?
O5 C16 1.424(13) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8500 . ?
O7 C21 1.249(11) . ?
O13 C25 1.252(12) . ?
N1 N2 1.383(12) . ?
N1 C8 1.284(13) . ?
N4 N5 1.394(10) . ?
N4 C17 1.283(13) . ?
O9 C19 1.263(12) . ?
O11 C23 1.273(13) . ?
N2 H2 0.8600 . ?
N2 C9 1.343(14) . ?
O12 C23 1.239(13) . ?
N5 H5 0.8600 . ?
N5 C18 1.370(14) . ?
O14 C25 1.271(13) . ?
C10 C15 1.413(13) . ?
C10 C11 1.429(11) . ?
C15 C14 1.393(14) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C9 1.329(14) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C18 1.342(12) . ?
O6 C6 1.380(15) . ?
O6 C7 1.46(2) . ?
C21 C22 1.536(13) . ?
C17 H17 0.9300 . ?
C17 C11 1.443(14) . ?
C1 C2 1.412(14) . ?
C1 C6 1.408(16) . ?
C8 H8 0.9300 . ?
C8 C2 1.459(17) . ?
C19 C20 1.500(13) . ?
C11 C12 1.406(14) . ?
O18 H18A 0.9373 . ?
O18 H18B 0.9335 . ?
C2 C3 1.441(14) . ?
C23 C24 1.517(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.343(16) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(16) . ?
C12 H12 0.9300 . ?
O19 H19A 0.9009 . ?
O19 H19B 0.9014 . ?
C25 C26 1.476(17) . ?
C6 C5 1.426(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 H3C 0.9300 . ?
C3 C4 1.41(2) . ?
C5 H5A 0.9300 . ?
C5 C4 1.34(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O5 62.65(19) . . ?
O3 Tb1 O2 70.45(18) . . ?
O3 Tb1 O4 69.9(2) . . ?
O3 Tb1 O5 98.8(2) . . ?
O3 Tb1 O17 149.6(2) . . ?
O3 Tb1 O11 97.7(2) . . ?
O4 Tb1 O2 69.22(19) . . ?
O4 Tb1 O5 131.4(2) . . ?
O17 Tb1 O2 129.1(2) . . ?
O17 Tb1 O4 135.0(2) . . ?
O17 Tb1 O5 76.9(2) . . ?
O7 Tb1 O2 75.9(2) . . ?
O7 Tb1 O3 139.0(2) . . ?
O7 Tb1 O4 76.8(2) . . ?
O7 Tb1 O5 85.5(2) . . ?
O7 Tb1 O17 71.2(2) . . ?
O7 Tb1 O11 97.3(3) . . ?
O13 Tb1 O2 121.4(2) . . ?
O13 Tb1 O3 75.9(2) . . ?
O13 Tb1 O4 137.6(3) . . ?
O13 Tb1 O5 77.3(3) . . ?
O13 Tb1 O17 73.8(2) . . ?
O13 Tb1 O7 143.6(2) . . ?
O13 Tb1 O11 83.9(3) . . ?
O11 Tb1 O2 146.0(2) . . ?
O11 Tb1 O4 76.8(2) . . ?
O11 Tb1 O5 151.0(2) . . ?
O11 Tb1 O17 76.8(3) . . ?
O3 Tb2 O4 70.0(2) . . ?
O3 Tb2 O1 70.51(19) . . ?
O3 Tb2 O6 130.8(2) . . ?
O3 Tb2 O18 128.6(3) . . ?
O3 Tb2 O19 141.3(4) . . ?
O4 Tb2 O1 68.82(18) . . ?
O4 Tb2 O6 100.8(3) . . ?
O4 Tb2 O18 148.3(3) . . ?
O4 Tb2 O19 75.6(4) . . ?
O1 Tb2 O6 61.5(3) . . ?
O9 Tb2 O3 80.3(2) . . ?
O9 Tb2 O4 138.8(2) . . ?
O9 Tb2 O1 74.8(2) . . ?
O9 Tb2 O12 123.8(3) . . ?
O9 Tb2 O6 77.3(3) . . ?
O9 Tb2 O18 72.9(3) . . ?
O9 Tb2 O19 138.4(4) . . ?
O12 Tb2 O3 81.1(3) . . ?
O12 Tb2 O4 79.8(2) . . ?
O12 Tb2 O1 143.1(3) . . ?
O12 Tb2 O6 146.8(3) . . ?
O12 Tb2 O18 78.8(4) . . ?
O12 Tb2 O19 75.7(4) . . ?
O18 Tb2 O1 137.6(3) . . ?
O18 Tb2 O6 85.0(4) . . ?
O18 Tb2 O19 76.6(4) . . ?
O19 Tb2 O1 112.9(3) . . ?
O19 Tb2 O6 72.4(4) . . ?
O3 Ni1 O2 81.7(2) . . ?
O3 Ni1 O1 87.0(2) . . ?
O3 Ni1 O15 103.2(3) . . ?
O3 Ni1 O10 94.1(2) . . ?
O3 Ni1 N1 176.1(3) . . ?
O1 Ni1 O2 82.3(2) . . ?
O1 Ni1 O15 165.2(2) . . ?
O15 Ni1 O2 88.7(2) . . ?
O10 Ni1 O2 175.3(2) . . ?
O10 Ni1 O1 95.4(2) . . ?
O10 Ni1 O15 94.4(3) . . ?
N1 Ni1 O2 95.3(2) . . ?
N1 Ni1 O1 90.0(3) . . ?
N1 Ni1 O15 79.2(3) . . ?
N1 Ni1 O10 88.8(3) . . ?
O2 Ni2 O1 82.5(2) . . ?
O2 Ni2 O8 96.8(3) . . ?
O2 Ni2 O16 164.8(2) . . ?
O4 Ni2 O2 86.2(2) . . ?
O4 Ni2 O1 80.9(2) . . ?
O4 Ni2 O8 91.9(3) . . ?
O4 Ni2 O16 106.4(3) . . ?
O4 Ni2 N4 173.8(3) . . ?
O8 Ni2 O1 172.7(2) . . ?
O8 Ni2 O16 91.3(3) . . ?
O16 Ni2 O1 91.0(2) . . ?
N4 Ni2 O2 88.3(3) . . ?
N4 Ni2 O1 95.6(2) . . ?
N4 Ni2 O8 91.6(3) . . ?
N4 Ni2 O16 78.6(3) . . ?
Ni1 O2 Tb1 97.4(2) . . ?
Ni2 O2 Tb1 98.6(2) . . ?
Ni2 O2 Ni1 97.7(2) . . ?
C10 O2 Tb1 119.7(5) . . ?
C10 O2 Ni1 116.6(4) . . ?
C10 O2 Ni2 121.9(5) . . ?
Tb1 O3 Tb2 106.8(2) . . ?
Tb1 O3 H3 113.1 . . ?
Tb2 O3 H3 113.1 . . ?
Ni1 O3 Tb1 108.5(2) . . ?
Ni1 O3 Tb2 101.4(2) . . ?
Ni1 O3 H3 113.1 . . ?
Tb1 O4 H4 113.5 . . ?
Tb2 O4 Tb1 104.0(2) . . ?
Tb2 O4 H4 113.5 . . ?
Ni2 O4 Tb1 101.8(3) . . ?
Ni2 O4 Tb2 109.6(3) . . ?
Ni2 O4 H4 113.5 . . ?
Ni1 O1 Tb2 96.2(2) . . ?
Ni1 O1 Ni2 97.5(2) . . ?
Ni2 O1 Tb2 99.3(2) . . ?
C1 O1 Tb2 121.5(6) . . ?
C1 O1 Ni1 119.2(5) . . ?
C1 O1 Ni2 118.1(5) . . ?
C9 O15 Ni1 111.3(7) . . ?
C21 O8 Ni2 123.8(6) . . ?
C19 O10 Ni1 125.0(6) . . ?
C18 O16 Ni2 112.7(6) . . ?
C15 O5 Tb1 118.3(5) . . ?
C15 O5 C16 117.1(9) . . ?
C16 O5 Tb1 123.7(7) . . ?
Tb1 O17 H17A 105.2 . . ?
Tb1 O17 H17B 105.2 . . ?
H17A O17 H17B 104.5 . . ?
C21 O7 Tb1 139.6(6) . . ?
C25 O13 Tb1 146.0(7) . . ?
N2 N1 Ni1 112.6(6) . . ?
C8 N1 Ni1 127.9(7) . . ?
C8 N1 N2 119.3(8) . . ?
N5 N4 Ni2 112.2(6) . . ?
C17 N4 Ni2 128.0(6) . . ?
C17 N4 N5 119.6(7) . . ?
C19 O9 Tb2 139.3(6) . . ?
C23 O11 Tb1 126.9(6) . . ?
N1 N2 H2 122.4 . . ?
C9 N2 N1 115.1(7) . . ?
C9 N2 H2 122.4 . . ?
C23 O12 Tb2 138.3(7) . . ?
N4 N5 H5 122.6 . . ?
C18 N5 N4 114.8(7) . . ?
C18 N5 H5 122.6 . . ?
O2 C10 C15 118.1(7) . . ?
O2 C10 C11 123.7(8) . . ?
C15 C10 C11 118.1(8) . . ?
O5 C15 C10 113.5(8) . . ?
C14 C15 O5 125.2(9) . . ?
C14 C15 C10 121.3(9) . . ?
H3A N3 H3B 120.0 . . ?
C9 N3 H3A 120.0 . . ?
C9 N3 H3B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C18 N6 H6A 120.0 . . ?
C18 N6 H6B 120.0 . . ?
O15 C9 N2 121.5(9) . . ?
O15 C9 N3 122.2(11) . . ?
N3 C9 N2 116.3(10) . . ?
C6 O6 Tb2 118.1(7) . . ?
C6 O6 C7 119.7(13) . . ?
C7 O6 Tb2 118.5(11) . . ?
O8 C21 C22 117.6(9) . . ?
O7 C21 O8 125.9(8) . . ?
O7 C21 C22 116.5(9) . . ?
N4 C17 H17 117.7 . . ?
N4 C17 C11 124.6(8) . . ?
C11 C17 H17 117.7 . . ?
O1 C1 C2 123.9(9) . . ?
O1 C1 C6 117.0(9) . . ?
C6 C1 C2 119.0(9) . . ?
N1 C8 H8 118.8 . . ?
N1 C8 C2 122.3(8) . . ?
C2 C8 H8 118.8 . . ?
O10 C19 C20 117.3(9) . . ?
O9 C19 O10 124.6(8) . . ?
O9 C19 C20 118.0(9) . . ?
O16 C18 N5 120.9(8) . . ?
O16 C18 N6 124.0(10) . . ?
N6 C18 N5 115.1(9) . . ?
C10 C11 C17 123.7(8) . . ?
C12 C11 C10 118.0(9) . . ?
C12 C11 C17 118.3(8) . . ?
Tb2 O18 H18A 114.3 . . ?
Tb2 O18 H18B 112.4 . . ?
H18A O18 H18B 100.2 . . ?
C1 C2 C8 126.2(8) . . ?
C1 C2 C3 119.1(12) . . ?
C3 C2 C8 114.7(10) . . ?
O11 C23 C24 118.7(10) . . ?
O12 C23 O11 123.5(9) . . ?
O12 C23 C24 117.7(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.1(10) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(10) . . ?
C13 C12 H12 119.3 . . ?
Tb2 O19 H19A 127.3 . . ?
Tb2 O19 H19B 128.0 . . ?
H19A O19 H19B 104.7 . . ?
O13 C25 O14 122.3(10) . . ?
O13 C25 C26 118.6(12) . . ?
O14 C25 C26 119.0(12) . . ?
O6 C6 C1 115.0(9) . . ?
O6 C6 C5 125.1(13) . . ?
C1 C6 C5 119.9(13) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3C 120.0 . . ?
C4 C3 C2 120.0(12) . . ?
C4 C3 H3C 120.0 . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 C6 121.7(14) . . ?
C4 C5 H5A 119.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4A 120.0 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C7 H7A 110.7 . . ?
O6 C7 H7B 109.9 . . ?
O6 C7 H7C 107.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?

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
Tb1 O2 C10 C15 -26.4(9) . . . . ?
Tb1 O2 C10 C11 156.4(6) . . . . ?
Tb1 O5 C15 C10 16.7(9) . . . . ?
Tb1 O5 C15 C14 -164.7(8) . . . . ?
Tb1 O7 C21 O8 18(2) . . . . ?
Tb1 O7 C21 C22 -162.7(10) . . . . ?
Tb1 O13 C25 O14 11(2) . . . . ?
Tb1 O13 C25 C26 -170.5(13) . . . . ?
Tb1 O11 C23 O12 -1.7(15) . . . . ?
Tb1 O11 C23 C24 -179.0(8) . . . . ?
Tb2 O1 C1 C2 154.0(7) . . . . ?
Tb2 O1 C1 C6 -26.8(10) . . . . ?
Tb2 O9 C19 O10 13.1(18) . . . . ?
Tb2 O9 C19 C20 -166.0(9) . . . . ?
Tb2 O12 C23 O11 44.7(18) . . . . ?
Tb2 O12 C23 C24 -137.9(10) . . . . ?
Tb2 O6 C6 C1 13.5(13) . . . . ?
Tb2 O6 C6 C5 -165.5(9) . . . . ?
Ni1 O2 C10 C15 90.5(7) . . . . ?
Ni1 O2 C10 C11 -86.7(8) . . . . ?
Ni1 O1 C1 C2 34.8(10) . . . . ?
Ni1 O1 C1 C6 -146.0(7) . . . . ?
Ni1 O15 C9 N2 0.0(10) . . . . ?
Ni1 O15 C9 N3 178.7(7) . . . . ?
Ni1 O10 C19 O9 0.1(14) . . . . ?
Ni1 O10 C19 C20 179.1(7) . . . . ?
Ni1 N1 N2 C9 -5.6(9) . . . . ?
Ni1 N1 C8 C2 -3.3(13) . . . . ?
Ni2 O2 C10 C15 -150.3(6) . . . . ?
Ni2 O2 C10 C11 32.5(10) . . . . ?
Ni2 O1 C1 C2 -83.1(9) . . . . ?
Ni2 O1 C1 C6 96.1(9) . . . . ?
Ni2 O8 C21 O7 -6.6(17) . . . . ?
Ni2 O8 C21 C22 173.9(10) . . . . ?
Ni2 O16 C18 N5 2.1(11) . . . . ?
Ni2 O16 C18 N6 -179.0(7) . . . . ?
Ni2 N4 N5 C18 -9.1(9) . . . . ?
Ni2 N4 C17 C11 -3.8(13) . . . . ?
O2 C10 C15 O5 5.5(11) . . . . ?
O2 C10 C15 C14 -173.2(8) . . . . ?
O2 C10 C11 C17 -6.6(13) . . . . ?
O2 C10 C11 C12 174.9(8) . . . . ?
O1 C1 C2 C8 -9.9(14) . . . . ?
O1 C1 C2 C3 172.8(8) . . . . ?
O1 C1 C6 O6 7.3(14) . . . . ?
O1 C1 C6 C5 -173.6(10) . . . . ?
O5 C15 C14 C13 177.7(10) . . . . ?
N1 N2 C9 O15 3.8(12) . . . . ?
N1 N2 C9 N3 -174.9(7) . . . . ?
N1 C8 C2 C1 -8.5(15) . . . . ?
N1 C8 C2 C3 168.9(9) . . . . ?
N4 N5 C18 O16 4.7(12) . . . . ?
N4 N5 C18 N6 -174.3(8) . . . . ?
N4 C17 C11 C10 -9.6(14) . . . . ?
N4 C17 C11 C12 168.9(9) . . . . ?
N2 N1 C8 C2 -177.2(8) . . . . ?
N5 N4 C17 C11 -178.4(8) . . . . ?
C10 C15 C14 C13 -3.8(16) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C15 C10 C11 C17 176.2(8) . . . . ?
C15 C10 C11 C12 -2.3(12) . . . . ?
C15 C14 C13 C12 1.6(18) . . . . ?
O6 C6 C5 C4 177.0(13) . . . . ?
C17 N4 N5 C18 166.3(8) . . . . ?
C17 C11 C12 C13 -178.5(10) . . . . ?
C1 C2 C3 C4 3.7(15) . . . . ?
C1 C6 C5 C4 -1.9(19) . . . . ?
C8 N1 N2 C9 169.2(8) . . . . ?
C8 C2 C3 C4 -173.9(10) . . . . ?
C11 C10 C15 O5 -177.2(7) . . . . ?
C11 C10 C15 C14 4.1(13) . . . . ?
C2 C1 C6 O6 -173.5(9) . . . . ?
C2 C1 C6 C5 5.6(15) . . . . ?
C2 C3 C4 C5 0.0(19) . . . . ?
C14 C13 C12 C11 0.3(18) . . . . ?
C6 C1 C2 C8 170.9(9) . . . . ?
C6 C1 C2 C3 -6.4(13) . . . . ?
C6 C5 C4 C3 -1(2) . . . . ?
C16 O5 C15 C10 -173.8(10) . . . . ?
C16 O5 C15 C14 4.9(15) . . . . ?
C7 O6 C6 C1 171.7(15) . . . . ?
C7 O6 C6 C5 -7(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 -0.113 0.272 0.850 27.1 3.2 ?
2 0.000 0.500 0.000 126.8 25.8 ?
3 0.113 0.728 0.150 27.1 4.4 ?
4 0.387 0.228 0.350 27.1 3.8 ?
5 0.500 0.000 0.500 126.8 25.8 ?
6 0.613 0.772 0.650 27.1 3.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_complex_2           
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O21 Check 
RESPONSE: The oxygen atom is disorderd water molecule hence it was not possible 
to identify the hydrogen atoms.
;
_vrf_PLAT420_complex_2           
;
PROBLEM:  D-H Without Acceptor       O17       --H17B      .     Please Check 
RESPONSE: This alert is generated because the donor atom is disorderd.
;
# end Validation Response Form
