# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_biswarup_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2163624'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.47 Ang.
RESPONSE: This is due to disorder of O1W ;
;
_vrf_PLAT232_biswarup_0m_a       
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --S1       .       11.6 s.u.
RESPONSE: The crystal selected was of the best quaity and  no further improvement of data was possible.
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_reference          
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;


_chemicalal_name_common          ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N5 Ni O13 S2 Y, 0.5(O)'
_chemical_formula_sum            'C30 H28 N5 Ni O13 S2 Y, 0.5(O)'
_chemical_formula_weight         886.25
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1686(15)
_cell_length_b                   21.048(3)
_cell_length_c                   18.887(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.029(10)
_cell_angle_gamma                90
_cell_volume                     3642.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.174
_cell_measurement_theta_min      2.216
_exptl_crystal_description       block
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             1800.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36244
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7445
_reflns_number_gt                5793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.9846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7435
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.59007(3) 0.25185(2) 0.48121(2) 0.03968(10) Uani 1 1 d . . . . .
Ni1 Ni 0.63350(4) 0.35868(2) 0.34766(2) 0.03572(11) Uani 1 1 d . . . . .
S1 S 0.88913(8) 0.39530(4) 0.38781(4) 0.04149(19) Uani 1 1 d . . . . .
S2 S 0.38668(9) 0.35940(5) 0.28096(5) 0.0497(2) Uani 1 1 d . . . . .
O3 O 0.6805(2) 0.26753(9) 0.36920(10) 0.0374(5) Uani 1 1 d . . . . .
O1 O 0.5370(2) 0.35301(10) 0.44107(10) 0.0411(5) Uani 1 1 d . . . . .
O4 O 0.8330(2) 0.18636(11) 0.44498(12) 0.0478(5) Uani 1 1 d . . . . .
O2 O 0.3344(2) 0.30904(14) 0.52098(12) 0.0582(7) Uani 1 1 d . . . . .
O13 O 0.8154(3) 0.30085(12) 0.52071(13) 0.0548(6) Uani 1 1 d . . . . .
N2 N 0.6858(3) 0.34617(12) 0.24622(13) 0.0380(6) Uani 1 1 d . . . . .
O8 O 0.4531(3) 0.19261(13) 0.56930(13) 0.0590(7) Uani 1 1 d . . . . .
O11 O 0.6329(3) 0.31800(13) 0.58646(13) 0.0623(7) Uani 1 1 d . . . . .
O10 O 0.6848(3) 0.18302(13) 0.57688(13) 0.0626(7) Uani 1 1 d . . . . .
O5 O 0.3744(3) 0.22096(15) 0.41265(14) 0.0633(7) Uani 1 1 d . . . . .
O7 O 0.5380(3) 0.14883(13) 0.42724(15) 0.0671(7) Uani 1 1 d . . . . .
N1 N 0.6242(3) 0.45475(12) 0.35281(14) 0.0433(6) Uani 1 1 d . . . . .
N5 N 0.7680(4) 0.32627(15) 0.57624(17) 0.0585(8) Uani 1 1 d . . . . .
N4 N 0.5628(3) 0.16866(16) 0.60148(15) 0.0559(8) Uani 1 1 d . . . . .
C16 C 0.7901(3) 0.23858(13) 0.33708(15) 0.0337(6) Uani 1 1 d . . . . .
C17 C 0.8284(3) 0.25137(14) 0.26685(16) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.7620(3) 0.29995(15) 0.22338(16) 0.0422(7) Uani 1 1 d . . . . .
H23 H 0.7752 0.2977 0.1748 0.051 Uiso 1 1 calc R U . . .
O12 O 0.8460(4) 0.35689(17) 0.6166(2) 0.0984(11) Uani 1 1 d . . . . .
O9 O 0.5518(3) 0.13493(16) 0.65347(16) 0.0886(10) Uani 1 1 d . . . . .
C1 C 0.4298(3) 0.39338(16) 0.45639(16) 0.0425(8) Uani 1 1 d . . . . .
C21 C 0.8729(3) 0.19329(14) 0.37561(16) 0.0388(7) Uani 1 1 d . . . . .
C18 C 0.9415(4) 0.21564(16) 0.23693(18) 0.0489(8) Uani 1 1 d . . . . .
H18 H 0.9627 0.2220 0.1897 0.059 Uiso 1 1 calc R U . . .
N3 N 0.4150(4) 0.1651(2) 0.4015(2) 0.0788(11) Uani 1 1 d . . . . .
C9 C 0.7384(4) 0.48799(16) 0.32013(18) 0.0489(8) Uani 1 1 d . . . . .
C24 C 0.6136(4) 0.38929(15) 0.19779(16) 0.0445(8) Uani 1 1 d . . . . .
C8 C 0.5294(4) 0.48496(16) 0.38832(19) 0.0521(9) Uani 1 1 d . . . . .
H8 H 0.5312 0.5291 0.3863 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4670(4) 0.40077(16) 0.21039(17) 0.0467(8) Uani 1 1 d . . . . .
C6 C 0.3198(3) 0.37179(19) 0.50094(17) 0.0511(9) Uani 1 1 d . . . . .
C2 C 0.4200(3) 0.45587(17) 0.43122(18) 0.0499(9) Uani 1 1 d . . . . .
C20 C 0.9871(4) 0.16106(16) 0.3458(2) 0.0498(8) Uani 1 1 d . . . . .
H20 H 1.0419 0.1320 0.3725 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8774(4) 0.46162(16) 0.33051(18) 0.0481(8) Uani 1 1 d . . . . .
C15 C 1.0462(4) 0.35371(17) 0.35661(19) 0.0525(9) Uani 1 1 d . . . . .
H15A H 1.0387 0.3502 0.3059 0.079 Uiso 1 1 calc R U . . .
H15B H 1.0505 0.3120 0.3772 0.079 Uiso 1 1 calc R U . . .
H15C H 1.1332 0.3768 0.3701 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0195(4) 0.17250(17) 0.2754(2) 0.0551(9) Uani 1 1 d . . . . .
H19 H 1.0949 0.1504 0.2549 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3039(4) 0.49523(19) 0.4519(2) 0.0653(11) Uani 1 1 d . . . . .
H3 H 0.2986 0.5370 0.4359 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1996(4) 0.4727(2) 0.4951(2) 0.0755(14) Uani 1 1 d . . . . .
H4 H 0.1233 0.4990 0.5079 0.091 Uiso 1 1 calc R U . . .
C28 C 0.3904(5) 0.44502(18) 0.1693(2) 0.0644(11) Uani 1 1 d . . . . .
H28 H 0.2926 0.4531 0.1773 0.077 Uiso 1 1 calc R U . . .
C5 C 0.2071(4) 0.4109(2) 0.5199(2) 0.0644(12) Uani 1 1 d . . . . .
H5 H 0.1359 0.3958 0.5494 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7185(5) 0.54173(18) 0.2783(2) 0.0732(12) Uani 1 1 d . . . . .
H10 H 0.6261 0.5593 0.2715 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3626(4) 0.2804(2) 0.2448(2) 0.0657(11) Uani 1 1 d . . . . .
H30A H 0.3101 0.2829 0.2000 0.099 Uiso 1 1 calc R U . . .
H30B H 0.3086 0.2549 0.2770 0.099 Uiso 1 1 calc R U . . .
H30C H 0.4564 0.2614 0.2383 0.099 Uiso 1 1 calc R U . . .
C25 C 0.6830(5) 0.42115(18) 0.14441(19) 0.0625(10) Uani 1 1 d . . . . .
H25 H 0.7805 0.4133 0.1357 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4606(6) 0.4771(2) 0.1164(2) 0.0770(13) Uani 1 1 d . . . . .
H27 H 0.4100 0.5071 0.0890 0.092 Uiso 1 1 calc R U . . .
O6 O 0.3383(4) 0.1268(2) 0.3681(3) 0.160(2) Uani 1 1 d . . . . .
C22 C 0.9246(5) 0.1457(2) 0.4882(2) 0.0885(16) Uani 1 1 d . . . . .
H22A H 0.9098 0.1024 0.4740 0.133 Uiso 1 1 calc R U . . .
H22B H 0.9006 0.1505 0.5370 0.133 Uiso 1 1 calc R U . . .
H22C H 1.0250 0.1571 0.4826 0.133 Uiso 1 1 calc R U . . .
C26 C 0.6039(6) 0.4650(2) 0.1043(2) 0.0794(13) Uani 1 1 d . . . . .
H26 H 0.6494 0.4867 0.0684 0.095 Uiso 1 1 calc R U . . .
C13 C 0.9959(5) 0.4900(2) 0.2994(2) 0.0729(12) Uani 1 1 d . . . . .
H13 H 1.0891 0.4734 0.3069 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8369(6) 0.5688(2) 0.2470(3) 0.0966(17) Uani 1 1 d . . . . .
H11 H 0.8240 0.6047 0.2188 0.116 Uiso 1 1 calc R U . . .
C12 C 0.9745(6) 0.5430(2) 0.2570(3) 0.0976(17) Uani 1 1 d . . . . .
H12 H 1.0534 0.5615 0.2352 0.117 Uiso 1 1 calc R U . . .
C7 C 0.2047(4) 0.2793(3) 0.5448(3) 0.0878(15) Uani 1 1 d . . . . .
H7A H 0.1886 0.2919 0.5928 0.132 Uiso 1 1 calc R U . . .
H7B H 0.2154 0.2340 0.5426 0.132 Uiso 1 1 calc R U . . .
H7C H 0.1229 0.2922 0.5150 0.132 Uiso 1 1 calc R U . . .
O1W O 0.9279(15) 0.5001(9) -0.0180(10) 0.231(8) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.306(2) . ?
Y1 O3 2.3228(19) . ?
Y1 O13 2.404(2) . ?
Y1 O5 2.414(3) . ?
Y1 O7 2.436(3) . ?
Y1 O11 2.447(2) . ?
Y1 O10 2.451(2) . ?
Y1 O8 2.459(2) . ?
Y1 O4 2.727(2) . ?
Y1 O2 2.763(2) . ?
Y1 N3 2.829(4) . ?
Y1 N5 2.851(3) . ?
Ni1 O3 2.005(2) . ?
Ni1 O1 2.005(2) . ?
Ni1 N2 2.009(2) . ?
Ni1 N1 2.027(3) . ?
Ni1 S2 2.5508(10) . ?
Ni1 S1 2.5567(10) . ?
S1 C14 1.767(3) . ?
S1 C15 1.802(3) . ?
S2 C29 1.774(4) . ?
S2 C30 1.808(4) . ?
O3 C16 1.339(3) . ?
O1 C1 1.338(3) . ?
O4 C21 1.380(4) . ?
O4 C22 1.433(4) . ?
O2 C6 1.379(5) . ?
O2 C7 1.431(4) . ?
O13 N5 1.268(4) . ?
N2 C23 1.281(4) . ?
N2 C24 1.434(4) . ?
O8 N4 1.261(4) . ?
O11 N5 1.272(4) . ?
O10 N4 1.264(4) . ?
O5 N3 1.253(5) . ?
O7 N3 1.260(4) . ?
N1 C8 1.285(4) . ?
N1 C9 1.419(4) . ?
N5 O12 1.213(4) . ?
N4 O9 1.219(4) . ?
C16 C21 1.406(4) . ?
C16 C17 1.410(4) . ?
C17 C18 1.415(4) . ?
C17 C23 1.434(4) . ?
C23 H23 0.9300 . ?
C1 C2 1.400(5) . ?
C1 C6 1.412(5) . ?
C21 C20 1.385(4) . ?
C18 C19 1.352(5) . ?
C18 H18 0.9300 . ?
N3 O6 1.230(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.397(5) . ?
C24 C25 1.384(5) . ?
C24 C29 1.394(5) . ?
C8 C2 1.448(5) . ?
C8 H8 0.9300 . ?
C29 C28 1.387(5) . ?
C6 C5 1.379(5) . ?
C2 C3 1.415(4) . ?
C20 C19 1.393(5) . ?
C20 H20 0.9300 . ?
C14 C13 1.388(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19 0.9300 . ?
C3 C4 1.363(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C28 C27 1.384(6) . ?
C28 H28 0.9300 . ?
C5 H5 0.9300 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9300 . ?
C27 C26 1.365(6) . ?
C27 H27 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26 0.9300 . ?
C13 C12 1.384(6) . ?
C13 H13 0.9300 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1W O1W 1.46(3) 3_765 ?

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
O1 Y1 O3 69.35(7) . . ?
O1 Y1 O13 82.81(8) . . ?
O3 Y1 O13 83.76(8) . . ?
O1 Y1 O5 85.01(9) . . ?
O3 Y1 O5 82.05(8) . . ?
O13 Y1 O5 163.86(9) . . ?
O1 Y1 O7 130.42(9) . . ?
O3 Y1 O7 79.42(9) . . ?
O13 Y1 O7 131.70(9) . . ?
O5 Y1 O7 52.51(9) . . ?
O1 Y1 O11 76.57(8) . . ?
O3 Y1 O11 127.36(8) . . ?
O13 Y1 O11 52.58(8) . . ?
O5 Y1 O11 133.92(9) . . ?
O7 Y1 O11 150.43(10) . . ?
O1 Y1 O10 148.56(9) . . ?
O3 Y1 O10 128.82(8) . . ?
O13 Y1 O10 75.32(9) . . ?
O5 Y1 O10 119.90(10) . . ?
O7 Y1 O10 80.87(10) . . ?
O11 Y1 O10 72.24(10) . . ?
O1 Y1 O8 125.70(8) . . ?
O3 Y1 O8 153.57(8) . . ?
O13 Y1 O8 117.47(8) . . ?
O5 Y1 O8 78.35(9) . . ?
O7 Y1 O8 74.61(9) . . ?
O11 Y1 O8 79.05(9) . . ?
O10 Y1 O8 51.51(8) . . ?
O1 Y1 O4 123.29(7) . . ?
O3 Y1 O4 61.47(7) . . ?
O13 Y1 O4 66.06(8) . . ?
O5 Y1 O4 112.96(8) . . ?
O7 Y1 O4 66.09(8) . . ?
O11 Y1 O4 112.48(8) . . ?
O10 Y1 O4 67.35(7) . . ?
O8 Y1 O4 110.77(8) . . ?
O1 Y1 O2 61.04(8) . . ?
O3 Y1 O2 121.28(7) . . ?
O13 Y1 O2 117.17(8) . . ?
O5 Y1 O2 64.94(8) . . ?
O7 Y1 O2 110.26(8) . . ?
O11 Y1 O2 69.18(8) . . ?
O10 Y1 O2 109.82(8) . . ?
O8 Y1 O2 65.07(8) . . ?
O4 Y1 O2 175.43(8) . . ?
O1 Y1 N3 108.15(11) . . ?
O3 Y1 N3 79.70(10) . . ?
O13 Y1 N3 155.12(10) . . ?
O5 Y1 N3 26.14(10) . . ?
O7 Y1 N3 26.37(10) . . ?
O11 Y1 N3 150.57(10) . . ?
O10 Y1 N3 100.99(11) . . ?
O8 Y1 N3 74.88(11) . . ?
O4 Y1 N3 89.63(9) . . ?
O2 Y1 N3 87.41(9) . . ?
O1 Y1 N5 78.99(8) . . ?
O3 Y1 N5 106.30(9) . . ?
O13 Y1 N5 26.19(8) . . ?
O5 Y1 N5 157.69(9) . . ?
O7 Y1 N5 148.39(9) . . ?
O11 Y1 N5 26.40(8) . . ?
O10 Y1 N5 71.38(9) . . ?
O8 Y1 N5 98.46(9) . . ?
O4 Y1 N5 88.94(9) . . ?
O2 Y1 N5 93.52(9) . . ?
N3 Y1 N5 172.17(11) . . ?
O3 Ni1 O1 82.11(8) . . ?
O3 Ni1 N2 90.65(9) . . ?
O1 Ni1 N2 163.55(10) . . ?
O3 Ni1 N1 162.62(10) . . ?
O1 Ni1 N1 89.79(10) . . ?
N2 Ni1 N1 100.86(10) . . ?
O3 Ni1 S2 106.64(7) . . ?
O1 Ni1 S2 91.34(6) . . ?
N2 Ni1 S2 76.54(8) . . ?
N1 Ni1 S2 88.83(8) . . ?
O3 Ni1 S1 92.31(7) . . ?
O1 Ni1 S1 100.69(7) . . ?
N2 Ni1 S1 94.32(8) . . ?
N1 Ni1 S1 74.02(8) . . ?
S2 Ni1 S1 158.85(3) . . ?
O3 Ni1 Y1 41.35(5) . . ?
O1 Ni1 Y1 40.87(6) . . ?
N2 Ni1 Y1 131.04(7) . . ?
N1 Ni1 Y1 128.00(8) . . ?
S2 Ni1 Y1 104.13(3) . . ?
S1 Ni1 Y1 96.27(2) . . ?
C14 S1 C15 102.46(17) . . ?
C14 S1 Ni1 91.20(12) . . ?
C15 S1 Ni1 119.43(12) . . ?
C29 S2 C30 102.49(17) . . ?
C29 S2 Ni1 89.38(11) . . ?
C30 S2 Ni1 105.97(14) . . ?
C16 O3 Ni1 120.20(17) . . ?
C16 O3 Y1 130.22(18) . . ?
Ni1 O3 Y1 103.88(8) . . ?
C1 O1 Ni1 120.17(19) . . ?
C1 O1 Y1 131.5(2) . . ?
Ni1 O1 Y1 104.45(8) . . ?
C21 O4 C22 115.7(3) . . ?
C21 O4 Y1 115.53(17) . . ?
C22 O4 Y1 128.8(2) . . ?
C6 O2 C7 115.5(3) . . ?
C6 O2 Y1 114.70(18) . . ?
C7 O2 Y1 128.2(3) . . ?
N5 O13 Y1 97.00(19) . . ?
C23 N2 C24 120.7(3) . . ?
C23 N2 Ni1 124.9(2) . . ?
C24 N2 Ni1 113.91(19) . . ?
N4 O8 Y1 96.40(18) . . ?
N5 O11 Y1 94.80(19) . . ?
N4 O10 Y1 96.72(19) . . ?
N3 O5 Y1 95.7(2) . . ?
N3 O7 Y1 94.5(2) . . ?
C8 N1 C9 120.4(3) . . ?
C8 N1 Ni1 123.3(2) . . ?
C9 N1 Ni1 116.0(2) . . ?
O12 N5 O13 122.2(3) . . ?
O12 N5 O11 122.2(4) . . ?
O13 N5 O11 115.6(3) . . ?
O12 N5 Y1 178.6(3) . . ?
O13 N5 Y1 56.81(16) . . ?
O11 N5 Y1 58.80(16) . . ?
O9 N4 O8 122.3(3) . . ?
O9 N4 O10 122.4(3) . . ?
O8 N4 O10 115.4(3) . . ?
O9 N4 Y1 178.2(3) . . ?
O8 N4 Y1 57.86(15) . . ?
O10 N4 Y1 57.50(16) . . ?
O3 C16 C21 118.3(3) . . ?
O3 C16 C17 123.7(3) . . ?
C21 C16 C17 117.9(3) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C23 124.0(3) . . ?
C18 C17 C23 116.9(3) . . ?
N2 C23 C17 125.1(3) . . ?
N2 C23 H23 117.5 . . ?
C17 C23 H23 117.5 . . ?
O1 C1 C2 124.2(3) . . ?
O1 C1 C6 118.0(3) . . ?
C2 C1 C6 117.8(3) . . ?
O4 C21 C20 124.3(3) . . ?
O4 C21 C16 114.0(2) . . ?
C20 C21 C16 121.6(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O6 N3 O5 122.3(4) . . ?
O6 N3 O7 120.5(4) . . ?
O5 N3 O7 117.3(3) . . ?
O6 N3 Y1 178.8(4) . . ?
O5 N3 Y1 58.12(19) . . ?
O7 N3 Y1 59.15(19) . . ?
C10 C9 C14 120.3(4) . . ?
C10 C9 N1 124.4(3) . . ?
C14 C9 N1 115.3(3) . . ?
C25 C24 C29 120.7(3) . . ?
C25 C24 N2 123.9(3) . . ?
C29 C24 N2 115.3(3) . . ?
N1 C8 C2 125.3(3) . . ?
N1 C8 H8 117.4 . . ?
C2 C8 H8 117.4 . . ?
C28 C29 C24 119.6(3) . . ?
C28 C29 S2 122.3(3) . . ?
C24 C29 S2 118.1(2) . . ?
C5 C6 O2 124.6(4) . . ?
C5 C6 C1 121.4(4) . . ?
O2 C6 C1 114.0(3) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C8 123.4(3) . . ?
C3 C2 C8 116.7(4) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 S1 124.5(3) . . ?
C9 C14 S1 115.8(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_biswarup_0m_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2163628'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.42 Ang.
RESPONSE: Alerts concerns O???O distances between water molecules that most probably hydrogen bonded but H atoms were not determined.
;
_vrf_PLAT232_biswarup_0m_a       
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --S1       .       10.4 s.u.
RESPONSE: The crystal selected was of the best quaity and  no further improvement of data was possible.
;
# Added during the CSD deposition process: Wednesday 08 February 2023 02:00 PM
# end Validation Reply Form

_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Er N5 Ni O13 S2, 0.5(O)'
_chemical_formula_sum            'C30 H28 Er N5 Ni O13 S2, 0.5(O)'
_chemical_formula_weight         964.645
_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'
Er Er -0.2586 4.9576 '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'
S S 0.1246 0.1234 '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                   9.1700(7)
_cell_length_b                   21.0171(14)
_cell_length_c                   18.8670(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.063(5)
_cell_angle_gamma                90
_cell_volume                     3633.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.6985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1916.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31960
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5473
_reflns_number_total             6412
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.041
_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)+(0.0322P)²+3.7661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C20(H20), C10(H10), C25(H25), C18(H18), C28(H28), C13(H13),
 C19(H19), C3(H3), C11(H11), C5(H5), C4(H4), C12(H12), C27(H27), C26(H26)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C)
;
_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
Er1 Er 0.40975(2) 0.25173(2) 0.51899(2) 0.03963(7) Uani 1 1 d . . . . .
Ni1 Ni 0.36657(4) 0.35843(2) 0.65231(2) 0.03598(10) Uani 1 1 d . . . . .
S1 S 0.11098(9) 0.39520(4) 0.61224(4) 0.04181(19) Uani 1 1 d . . . . .
S2 S 0.61338(10) 0.35917(5) 0.71918(5) 0.0502(2) Uani 1 1 d . . . . .
O3 O 0.3195(2) 0.26726(10) 0.63053(12) 0.0381(5) Uani 1 1 d . . . . .
O1 O 0.4633(2) 0.35253(11) 0.55880(12) 0.0419(5) Uani 1 1 d . . . . .
O4 O 0.1669(3) 0.18611(11) 0.55491(13) 0.0486(6) Uani 1 1 d . . . . .
O8 O 0.5468(3) 0.19241(14) 0.43127(14) 0.0597(7) Uani 1 1 d . . . . .
O13 O 0.1854(3) 0.30084(12) 0.48003(14) 0.0535(6) Uani 1 1 d . . . . .
O5 O 0.6237(3) 0.22085(16) 0.58760(15) 0.0626(7) Uani 1 1 d . . . . .
O2 O 0.6661(3) 0.30854(15) 0.47875(14) 0.0590(7) Uani 1 1 d . . . . .
O10 O 0.3147(3) 0.18303(14) 0.42340(14) 0.0624(7) Uani 1 1 d . . . . .
O7 O 0.4611(3) 0.14896(14) 0.57266(16) 0.0651(8) Uani 1 1 d . . . . .
O11 O 0.3684(3) 0.31800(14) 0.41371(14) 0.0612(7) Uani 1 1 d . . . . .
N2 N 0.3138(3) 0.34632(12) 0.75391(14) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.3763(3) 0.45451(13) 0.64702(15) 0.0435(7) Uani 1 1 d . . . . .
N4 N 0.4368(4) 0.16860(17) 0.39892(17) 0.0563(8) Uani 1 1 d . . . . .
N5 N 0.2332(4) 0.32647(16) 0.42417(19) 0.0581(8) Uani 1 1 d . . . . .
C23 C 0.2379(4) 0.30003(16) 0.77685(17) 0.0416(8) Uani 1 1 d . . . . .
H23 H 0.224531 0.297896 0.825424 0.050 Uiso 1 1 calc R . . . .
O9 O 0.4481(4) 0.13537(17) 0.34684(18) 0.0889(11) Uani 1 1 d . . . . .
C21 C 0.1272(3) 0.19334(15) 0.62437(18) 0.0394(7) Uani 1 1 d . . . . .
C16 C 0.2099(3) 0.23815(14) 0.66266(18) 0.0355(7) Uani 1 1 d . . . . .
N3 N 0.5843(4) 0.1649(2) 0.5987(2) 0.0763(11) Uani 1 1 d . . . . .
C24 C 0.3863(4) 0.38909(16) 0.80222(18) 0.0455(8) Uani 1 1 d . . . . .
O12 O 0.1549(4) 0.35701(18) 0.3838(2) 0.0980(12) Uani 1 1 d . . . . .
C1 C 0.5707(3) 0.39286(17) 0.54319(17) 0.0436(8) Uani 1 1 d . . . . .
C29 C 0.5328(4) 0.40061(17) 0.78996(19) 0.0475(8) Uani 1 1 d . . . . .
C17 C 0.1714(4) 0.25092(14) 0.73305(19) 0.0387(7) Uani 1 1 d . . . . .
C9 C 0.2615(4) 0.48791(16) 0.6799(2) 0.0490(9) Uani 1 1 d . . . . .
C7 C 0.4710(4) 0.48458(17) 0.6115(2) 0.0521(9) Uani 1 1 d . . . . .
H7 H 0.469213 0.528787 0.613420 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6807(4) 0.3711(2) 0.49904(19) 0.0514(9) Uani 1 1 d . . . . .
C20 C 0.0123(4) 0.16108(16) 0.6544(2) 0.0499(9) Uani 1 1 d . . . . .
H20 H -0.042273 0.131920 0.627553 0.060 Uiso 1 1 calc R . . . .
C10 C 0.2824(6) 0.54119(19) 0.7218(3) 0.0718(13) Uani 1 1 d . . . . .
H10 H 0.375250 0.558419 0.728835 0.086 Uiso 1 1 calc R . . . .
C25 C 0.3176(5) 0.42073(19) 0.8558(2) 0.0613(11) Uani 1 1 d . . . . .
H25 H 0.220358 0.412509 0.864857 0.074 Uiso 1 1 calc R . . . .
C14 C 0.1226(4) 0.46155(17) 0.66977(19) 0.0487(9) Uani 1 1 d . . . . .
C18 C 0.0577(4) 0.21567(17) 0.7632(2) 0.0492(9) Uani 1 1 d . . . . .
H18 H 0.036256 0.222244 0.810484 0.059 Uiso 1 1 calc R . . . .
C2 C 0.5802(4) 0.45557(18) 0.5686(2) 0.0496(9) Uani 1 1 d . . . . .
O6 O 0.6601(4) 0.1272(2) 0.6321(3) 0.157(2) Uani 1 1 d . . . . .
C28 C 0.6099(5) 0.44502(19) 0.8306(2) 0.0636(11) Uani 1 1 d . . . . .
H28 H 0.707604 0.453015 0.822481 0.076 Uiso 1 1 calc R . . . .
C15 C -0.0470(4) 0.35395(19) 0.6434(2) 0.0551(10) Uani 1 1 d . . . . .
H15A H -0.041809 0.352124 0.694265 0.083 Uiso 1 1 calc GR . . . .
H15B H -0.049394 0.311523 0.624527 0.083 Uiso 1 1 calc GR . . . .
H15C H -0.133820 0.376246 0.627966 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.6382(5) 0.2803(2) 0.7562(2) 0.0674(12) Uani 1 1 d . . . . .
H30A H 0.695217 0.283030 0.799820 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.687828 0.253969 0.723250 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.544686 0.262100 0.765334 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.0041(5) 0.4900(2) 0.7005(3) 0.0730(13) Uani 1 1 d . . . . .
H13 H -0.089338 0.473494 0.693135 0.088 Uiso 1 1 calc R . . . .
C19 C -0.0207(4) 0.17234(17) 0.7242(2) 0.0549(10) Uani 1 1 d . . . . .
H19 H -0.096568 0.150271 0.744530 0.066 Uiso 1 1 calc R . . . .
C3 C 0.6970(4) 0.4950(2) 0.5480(3) 0.0658(13) Uani 1 1 d . . . . .
H3 H 0.702782 0.536688 0.564310 0.079 Uiso 1 1 calc R . . . .
C11 C 0.1646(7) 0.5685(2) 0.7532(3) 0.0968(18) Uani 1 1 d . . . . .
H11 H 0.178028 0.604258 0.781768 0.116 Uiso 1 1 calc R . . . .
C22 C 0.0753(6) 0.1458(3) 0.5117(3) 0.0879(17) Uani 1 1 d . . . . .
H22A H 0.085899 0.102545 0.527465 0.132 Uiso 1 1 calc GR . . . .
H22B H 0.102977 0.148894 0.463192 0.132 Uiso 1 1 calc GR . . . .
H22C H -0.024509 0.158769 0.515263 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.7943(4) 0.4100(2) 0.4793(2) 0.0669(13) Uani 1 1 d . . . . .
H5 H 0.865164 0.394812 0.449615 0.080 Uiso 1 1 calc R . . . .
C4 C 0.8006(4) 0.4724(3) 0.5047(3) 0.0766(15) Uani 1 1 d . . . . .
H4 H 0.876526 0.498789 0.491807 0.092 Uiso 1 1 calc R . . . .
C12 C 0.0268(7) 0.5434(3) 0.7424(3) 0.0972(18) Uani 1 1 d . . . . .
H12 H -0.051947 0.562517 0.763672 0.117 Uiso 1 1 calc R . . . .
C27 C 0.5400(6) 0.4772(2) 0.8833(3) 0.0774(14) Uani 1 1 d . . . . .
H27 H 0.590760 0.507450 0.910409 0.093 Uiso 1 1 calc R . . . .
C26 C 0.3970(7) 0.4652(2) 0.8960(2) 0.0807(15) Uani 1 1 d . . . . .
H26 H 0.351959 0.487056 0.932056 0.097 Uiso 1 1 calc R . . . .
C8 C 0.7965(5) 0.2784(3) 0.4557(3) 0.0880(16) Uani 1 1 d . . . . .
H8A H 0.813903 0.290836 0.407791 0.132 Uiso 1 1 calc GR . . . .
H8B H 0.785171 0.233010 0.457883 0.132 Uiso 1 1 calc GR . . . .
H8C H 0.877679 0.291066 0.486007 0.132 Uiso 1 1 calc GR . . . .
O1W O 0.4302(18) -0.0023(9) 0.4826(9) 0.232(9) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O3 2.312(2) . ?
Er1 O1 2.295(2) . ?
Er1 O4 2.725(2) . ?
Er1 O8 2.454(2) . ?
Er1 O13 2.394(2) . ?
Er1 O5 2.401(3) . ?
Er1 O2 2.767(2) . ?
Er1 O10 2.446(3) . ?
Er1 O7 2.424(3) . ?
Er1 O11 2.444(3) . ?
Er1 N5 2.843(3) . ?
Er1 N3 2.825(4) . ?
Ni1 S1 2.5562(10) . ?
Ni1 S2 2.5512(10) . ?
Ni1 O3 2.004(2) . ?
Ni1 O1 2.007(2) . ?
Ni1 N2 2.010(3) . ?
Ni1 N1 2.024(3) . ?
S1 C14 1.768(4) . ?
S1 C15 1.805(4) . ?
S2 C29 1.777(4) . ?
S2 C30 1.810(4) . ?
O3 C16 1.340(4) . ?
O1 C1 1.340(4) . ?
O4 C21 1.381(4) . ?
O4 C22 1.429(5) . ?
O8 N4 1.263(4) . ?
O13 N5 1.275(4) . ?
O5 N3 1.251(5) . ?
O2 C6 1.375(5) . ?
O2 C8 1.435(5) . ?
O10 N4 1.263(4) . ?
O7 N3 1.260(4) . ?
O11 N5 1.275(4) . ?
N2 C23 1.281(4) . ?
N2 C24 1.427(4) . ?
N1 C9 1.425(5) . ?
N1 C7 1.283(4) . ?
N4 O9 1.213(4) . ?
N5 O12 1.212(4) . ?
C23 H23 0.9300 . ?
C23 C17 1.443(5) . ?
C21 C16 1.395(5) . ?
C21 C20 1.391(5) . ?
C16 C17 1.412(5) . ?
N3 O6 1.215(5) . ?
C24 C29 1.393(5) . ?
C24 C25 1.381(5) . ?
C1 C6 1.408(5) . ?
C1 C2 1.404(5) . ?
C29 C28 1.385(5) . ?
C17 C18 1.415(5) . ?
C9 C10 1.381(5) . ?
C9 C14 1.395(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.444(5) . ?
C6 C5 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(6) . ?
C14 C13 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(5) . ?
C2 C3 1.419(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(7) . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.361(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.395(7) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.364(7) . ?
C26 H26 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1W O1W 1.42(3) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er1 O4 61.49(7) . . ?
O3 Er1 O8 153.42(9) . . ?
O3 Er1 O13 83.50(9) . . ?
O3 Er1 O5 81.94(9) . . ?
O3 Er1 O2 121.61(8) . . ?
O3 Er1 O10 128.67(8) . . ?
O3 Er1 O7 79.40(9) . . ?
O3 Er1 O11 127.53(9) . . ?
O3 Er1 N5 106.29(9) . . ?
O3 Er1 N3 79.71(10) . . ?
O1 Er1 O3 69.58(7) . . ?
O1 Er1 O4 123.56(7) . . ?
O1 Er1 O8 125.52(8) . . ?
O1 Er1 O13 82.75(9) . . ?
O1 Er1 O5 84.95(10) . . ?
O1 Er1 O2 61.16(8) . . ?
O1 Er1 O10 148.49(9) . . ?
O1 Er1 O7 130.52(10) . . ?
O1 Er1 O11 76.41(9) . . ?
O1 Er1 N5 78.82(9) . . ?
O1 Er1 N3 108.18(11) . . ?
O4 Er1 O2 175.09(8) . . ?
O4 Er1 N5 89.10(9) . . ?
O4 Er1 N3 89.59(10) . . ?
O8 Er1 O4 110.70(8) . . ?
O8 Er1 O2 64.75(9) . . ?
O8 Er1 N5 98.63(10) . . ?
O8 Er1 N3 74.73(11) . . ?
O13 Er1 O4 66.03(8) . . ?
O13 Er1 O8 117.86(9) . . ?
O13 Er1 O5 163.51(10) . . ?
O13 Er1 O2 117.32(9) . . ?
O13 Er1 O10 75.45(9) . . ?
O13 Er1 O7 131.63(9) . . ?
O13 Er1 O11 53.01(9) . . ?
O13 Er1 N5 26.45(9) . . ?
O13 Er1 N3 155.00(10) . . ?
O5 Er1 O4 112.85(9) . . ?
O5 Er1 O8 78.34(10) . . ?
O5 Er1 O2 65.08(9) . . ?
O5 Er1 O10 120.03(10) . . ?
O5 Er1 O7 52.51(10) . . ?
O5 Er1 O11 133.78(10) . . ?
O5 Er1 N5 157.60(10) . . ?
O5 Er1 N3 26.12(10) . . ?
O2 Er1 N5 93.38(9) . . ?
O2 Er1 N3 87.38(10) . . ?
O10 Er1 O4 67.18(8) . . ?
O10 Er1 O8 51.71(9) . . ?
O10 Er1 O2 109.63(8) . . ?
O10 Er1 N5 71.49(10) . . ?
O10 Er1 N3 101.00(12) . . ?
O7 Er1 O4 66.01(9) . . ?
O7 Er1 O8 74.49(10) . . ?
O7 Er1 O2 110.18(9) . . ?
O7 Er1 O10 80.84(10) . . ?
O7 Er1 O11 150.36(10) . . ?
O7 Er1 N5 148.52(10) . . ?
O7 Er1 N3 26.39(10) . . ?
O11 Er1 O4 112.73(9) . . ?
O11 Er1 O8 79.02(10) . . ?
O11 Er1 O2 68.87(9) . . ?
O11 Er1 O10 72.34(11) . . ?
O11 Er1 N5 26.57(9) . . ?
O11 Er1 N3 150.33(11) . . ?
N3 Er1 N5 172.26(11) . . ?
S1 Ni1 Er1 96.34(2) . . ?
S2 Ni1 Er1 104.16(3) . . ?
S2 Ni1 S1 158.76(3) . . ?
O3 Ni1 Er1 41.25(6) . . ?
O3 Ni1 S1 92.30(7) . . ?
O3 Ni1 S2 106.73(7) . . ?
O3 Ni1 O1 81.92(9) . . ?
O3 Ni1 N2 90.97(10) . . ?
O3 Ni1 N1 162.50(11) . . ?
O1 Ni1 Er1 40.78(6) . . ?
O1 Ni1 S1 100.85(7) . . ?
O1 Ni1 S2 91.31(7) . . ?
O1 Ni1 N2 163.68(11) . . ?
O1 Ni1 N1 89.82(11) . . ?
N2 Ni1 Er1 131.28(8) . . ?
N2 Ni1 S1 94.06(8) . . ?
N2 Ni1 S2 76.63(8) . . ?
N2 Ni1 N1 100.71(11) . . ?
N1 Ni1 Er1 127.92(8) . . ?
N1 Ni1 S1 74.05(8) . . ?
N1 Ni1 S2 88.77(8) . . ?
C14 S1 Ni1 91.28(12) . . ?
C14 S1 C15 102.15(19) . . ?
C15 S1 Ni1 119.78(13) . . ?
C29 S2 Ni1 89.38(12) . . ?
C29 S2 C30 102.02(19) . . ?
C30 S2 Ni1 106.41(16) . . ?
Ni1 O3 Er1 103.90(9) . . ?
C16 O3 Er1 130.3(2) . . ?
C16 O3 Ni1 120.22(19) . . ?
Ni1 O1 Er1 104.40(9) . . ?
C1 O1 Er1 131.5(2) . . ?
C1 O1 Ni1 120.4(2) . . ?
C21 O4 Er1 115.22(18) . . ?
C21 O4 C22 115.9(3) . . ?
C22 O4 Er1 128.8(2) . . ?
N4 O8 Er1 96.2(2) . . ?
N5 O13 Er1 96.8(2) . . ?
N3 O5 Er1 96.2(2) . . ?
C6 O2 Er1 114.3(2) . . ?
C6 O2 C8 115.7(3) . . ?
C8 O2 Er1 128.2(3) . . ?
N4 O10 Er1 96.6(2) . . ?
N3 O7 Er1 94.8(2) . . ?
N5 O11 Er1 94.4(2) . . ?
C23 N2 Ni1 124.8(2) . . ?
C23 N2 C24 120.6(3) . . ?
C24 N2 Ni1 114.0(2) . . ?
C9 N1 Ni1 115.8(2) . . ?
C7 N1 Ni1 123.3(3) . . ?
C7 N1 C9 120.6(3) . . ?
O8 N4 Er1 57.94(17) . . ?
O8 N4 O10 115.5(3) . . ?
O10 N4 Er1 57.59(17) . . ?
O9 N4 Er1 177.8(3) . . ?
O9 N4 O8 122.0(3) . . ?
O9 N4 O10 122.5(3) . . ?
O13 N5 Er1 56.74(17) . . ?
O11 N5 Er1 59.02(18) . . ?
O11 N5 O13 115.7(3) . . ?
O12 N5 Er1 178.1(3) . . ?
O12 N5 O13 122.0(4) . . ?
O12 N5 O11 122.3(4) . . ?
N2 C23 H23 117.5 . . ?
N2 C23 C17 125.0(3) . . ?
C17 C23 H23 117.5 . . ?
O4 C21 C16 114.1(3) . . ?
O4 C21 C20 124.2(3) . . ?
C20 C21 C16 121.6(3) . . ?
O3 C16 C21 118.5(3) . . ?
O3 C16 C17 123.8(3) . . ?
C21 C16 C17 117.8(3) . . ?
O5 N3 Er1 57.66(19) . . ?
O5 N3 O7 116.4(3) . . ?
O7 N3 Er1 58.8(2) . . ?
O6 N3 Er1 179.1(5) . . ?
O6 N3 O5 122.4(4) . . ?
O6 N3 O7 121.2(4) . . ?
C29 C24 N2 115.7(3) . . ?
C25 C24 N2 123.8(4) . . ?
C25 C24 C29 120.4(4) . . ?
O1 C1 C6 118.2(3) . . ?
O1 C1 C2 123.8(3) . . ?
C2 C1 C6 118.0(3) . . ?
C24 C29 S2 118.0(3) . . ?
C28 C29 S2 121.9(3) . . ?
C28 C29 C24 120.1(4) . . ?
C16 C17 C23 124.0(3) . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 C23 116.5(3) . . ?
C10 C9 N1 124.0(4) . . ?
C10 C9 C14 120.5(4) . . ?
C14 C9 N1 115.4(3) . . ?
N1 C7 H7 117.2 . . ?
N1 C7 C2 125.5(3) . . ?
C2 C7 H7 117.2 . . ?
O2 C6 C1 114.3(3) . . ?
O2 C6 C5 123.8(4) . . ?
C5 C6 C1 121.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C9 C14 S1 115.6(3) . . ?
C13 C14 S1 124.5(3) . . ?
C13 C14 C9 119.8(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C1 C2 C7 123.5(3) . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 C7 116.9(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_biswarup_0m_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2163629'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.51 Ang.
RESPONSE: This is due to disorder of O1W ;
;
_vrf_PLAT232_biswarup_0m_a       
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --S1       .       15.0 s.u.
RESPONSE: The crystal selected was of the best quaity and  no further improvement of data was possible.
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N5 Ni O13 S2 Yb, 0.5(O)'
_chemical_formula_sum            'C30 H28 N5 Ni O13 S2 Yb, 0.5(O)'
_chemical_formula_weight         970.44
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   9.1771(6)
_cell_length_b                   21.0029(15)
_cell_length_c                   18.8264(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.057(6)
_cell_angle_gamma                90
_cell_volume                     3626.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.6079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31307
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5646
_reflns_number_total             6397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.029
_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)+(0.0322P)²+3.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C20(H20), C19(H19), C8(H8), C18(H18), C25(H25), C28(H28), C3(H3),
 C13(H13), C4(H4), C5(H5), C26(H26), C10(H10), C27(H27), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C7(H7A,H7B,H7C)
;
_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
Yb1 Yb 0.40954(2) 0.74768(2) 0.51928(2) 0.03907(6) Uani 1 1 d . . . . .
Ni1 Ni 0.36646(4) 0.64187(2) 0.65208(2) 0.03542(9) Uani 1 1 d . . . . .
S1 S 0.11043(8) 0.60511(4) 0.61207(4) 0.04073(17) Uani 1 1 d . . . . .
S2 S 0.61330(8) 0.64119(4) 0.71928(4) 0.04843(19) Uani 1 1 d . . . . .
O3 O 0.3188(2) 0.73297(9) 0.62995(10) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.4640(2) 0.64776(10) 0.55855(10) 0.0406(5) Uani 1 1 d . . . . .
O4 O 0.1650(2) 0.81398(10) 0.55420(11) 0.0465(5) Uani 1 1 d . . . . .
O8 O 0.5471(2) 0.80650(12) 0.43243(12) 0.0573(6) Uani 1 1 d . . . . .
O6 O 0.1875(2) 0.69889(11) 0.48070(12) 0.0515(5) Uani 1 1 d . . . . .
O5 O 0.3701(3) 0.68238(13) 0.41405(12) 0.0591(6) Uani 1 1 d . . . . .
O11 O 0.6211(3) 0.77729(14) 0.58796(13) 0.0604(6) Uani 1 1 d . . . . .
O12 O 0.4599(3) 0.84988(12) 0.57217(14) 0.0630(7) Uani 1 1 d . . . . .
O2 O 0.6674(2) 0.69098(13) 0.47816(12) 0.0582(6) Uani 1 1 d . . . . .
O9 O 0.3153(2) 0.81626(13) 0.42483(13) 0.0603(6) Uani 1 1 d . . . . .
N3 N 0.2353(3) 0.67359(14) 0.42462(16) 0.0556(7) Uani 1 1 d . . . . .
N2 N 0.3143(3) 0.65422(11) 0.75387(12) 0.0375(5) Uani 1 1 d . . . . .
N4 N 0.4374(3) 0.83052(15) 0.40009(14) 0.0547(7) Uani 1 1 d . . . . .
O10 O 0.4487(3) 0.86415(16) 0.34809(16) 0.0858(9) Uani 1 1 d . . . . .
N1 N 0.3755(3) 0.54568(12) 0.64681(13) 0.0428(6) Uani 1 1 d . . . . .
C21 C 0.1260(3) 0.80696(13) 0.62372(15) 0.0385(6) Uani 1 1 d . . . . .
N5 N 0.5823(3) 0.83372(19) 0.59899(18) 0.0716(9) Uani 1 1 d . . . . .
C16 C 0.2094(3) 0.76214(13) 0.66233(16) 0.0340(6) Uani 1 1 d . . . . .
O7 O 0.1570(4) 0.64311(16) 0.38405(18) 0.0936(10) Uani 1 1 d . . . . .
C24 C 0.3858(3) 0.61103(14) 0.80250(15) 0.0432(7) Uani 1 1 d . . . . .
C23 C 0.2379(3) 0.70062(14) 0.77691(15) 0.0409(7) Uani 1 1 d . . . . .
H23 H 0.224455 0.702798 0.825576 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5712(3) 0.60737(16) 0.54312(15) 0.0429(7) Uani 1 1 d . . . . .
C17 C 0.1717(3) 0.74938(13) 0.73302(17) 0.0375(7) Uani 1 1 d . . . . .
C29 C 0.5324(4) 0.59950(15) 0.78987(16) 0.0460(7) Uani 1 1 d . . . . .
C20 C 0.0115(3) 0.83918(15) 0.65401(19) 0.0488(8) Uani 1 1 d . . . . .
H20 H -0.043454 0.868290 0.627198 0.059 Uiso 1 1 calc R . . . .
C19 C -0.0206(4) 0.82781(16) 0.72454(19) 0.0534(8) Uani 1 1 d . . . . .
H19 H -0.096413 0.849744 0.745104 0.064 Uiso 1 1 calc R . . . .
C8 C 0.4704(4) 0.51539(16) 0.61139(18) 0.0513(8) Uani 1 1 d . . . . .
H8 H 0.468378 0.471152 0.613356 0.062 Uiso 1 1 calc R . . . .
C2 C 0.5795(3) 0.54432(16) 0.56892(17) 0.0488(8) Uani 1 1 d . . . . .
C18 C 0.0586(3) 0.78467(16) 0.76341(17) 0.0482(8) Uani 1 1 d . . . . .
H18 H 0.037984 0.778254 0.810880 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6816(3) 0.62843(19) 0.49909(16) 0.0510(8) Uani 1 1 d . . . . .
C14 C 0.1226(4) 0.53864(15) 0.66971(17) 0.0475(7) Uani 1 1 d . . . . .
C9 C 0.2608(4) 0.51251(15) 0.67989(17) 0.0484(7) Uani 1 1 d . . . . .
C15 C -0.0471(3) 0.64637(17) 0.64340(19) 0.0542(8) Uani 1 1 d . . . . .
H15A H -0.133877 0.623929 0.628263 0.081 Uiso 1 1 calc GR . . . .
H15B H -0.049826 0.688738 0.624264 0.081 Uiso 1 1 calc GR . . . .
H15C H -0.041417 0.648420 0.694368 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.3165(4) 0.57916(18) 0.85574(18) 0.0610(9) Uani 1 1 d . . . . .
H25 H 0.219234 0.587188 0.864715 0.073 Uiso 1 1 calc R . . . .
C28 C 0.6093(4) 0.55490(17) 0.8308(2) 0.0627(10) Uani 1 1 d . . . . .
H28 H 0.706994 0.546828 0.822819 0.075 Uiso 1 1 calc R . . . .
O13 O 0.6579(4) 0.8711(2) 0.6331(3) 0.148(2) Uani 1 1 d . . . . .
C3 C 0.6959(4) 0.50472(19) 0.5486(2) 0.0651(11) Uani 1 1 d . . . . .
H3 H 0.700771 0.463013 0.565063 0.078 Uiso 1 1 calc R . . . .
C13 C 0.0030(4) 0.5104(2) 0.7009(2) 0.0720(11) Uani 1 1 d . . . . .
H13 H -0.090255 0.526954 0.693627 0.086 Uiso 1 1 calc R . . . .
C4 C 0.8007(4) 0.5266(2) 0.5053(2) 0.0746(13) Uani 1 1 d . . . . .
H4 H 0.876432 0.499895 0.492767 0.090 Uiso 1 1 calc R . . . .
C22 C 0.0734(5) 0.8543(2) 0.5111(2) 0.0823(14) Uani 1 1 d . . . . .
H22A H -0.026676 0.842704 0.516697 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.097481 0.849498 0.462139 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.087886 0.897784 0.525298 0.124 Uiso 1 1 calc GR . . . .
C30 C 0.6380(4) 0.7201(2) 0.7568(2) 0.0649(10) Uani 1 1 d . . . . .
H30A H 0.544418 0.738856 0.764436 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.690467 0.746179 0.724503 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.692108 0.717143 0.801238 0.097 Uiso 1 1 calc GR . . . .
C7 C 0.7980(4) 0.7211(3) 0.4551(3) 0.0893(15) Uani 1 1 d . . . . .
H7A H 0.878644 0.708899 0.486063 0.134 Uiso 1 1 calc GR . . . .
H7B H 0.786253 0.766461 0.456439 0.134 Uiso 1 1 calc GR . . . .
H7C H 0.816440 0.707937 0.407421 0.134 Uiso 1 1 calc GR . . . .
C5 C 0.7947(4) 0.5890(2) 0.47975(19) 0.0656(11) Uani 1 1 d . . . . .
H5 H 0.865835 0.603949 0.450013 0.079 Uiso 1 1 calc R . . . .
C26 C 0.3966(6) 0.5346(2) 0.8957(2) 0.0786(13) Uani 1 1 d . . . . .
H26 H 0.351616 0.512381 0.931613 0.094 Uiso 1 1 calc R . . . .
C10 C 0.2819(5) 0.45882(18) 0.7221(2) 0.0718(11) Uani 1 1 d . . . . .
H10 H 0.374513 0.441487 0.729302 0.086 Uiso 1 1 calc R . . . .
C27 C 0.5390(5) 0.52286(19) 0.8833(2) 0.0764(13) Uani 1 1 d . . . . .
H27 H 0.589724 0.492732 0.910616 0.092 Uiso 1 1 calc R . . . .
C11 C 0.1638(6) 0.4319(2) 0.7528(3) 0.0961(16) Uani 1 1 d . . . . .
H11 H 0.176967 0.395816 0.781033 0.115 Uiso 1 1 calc R . . . .
C12 C 0.0268(6) 0.4568(2) 0.7430(3) 0.0972(16) Uani 1 1 d . . . . .
H12 H -0.051311 0.437619 0.764788 0.117 Uiso 1 1 calc R . . . .
O1W O 0.0734(16) 0.5041(8) 1.0190(7) 0.241(9) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O3 2.2922(19) . ?
Yb1 O1 2.275(2) . ?
Yb1 O4 2.741(2) . ?
Yb1 O8 2.437(2) . ?
Yb1 O6 2.371(2) . ?
Yb1 O5 2.426(2) . ?
Yb1 O11 2.376(2) . ?
Yb1 O12 2.404(3) . ?
Yb1 O2 2.783(2) . ?
Yb1 O9 2.424(2) . ?
Yb1 N3 2.820(3) . ?
Yb1 N5 2.804(3) . ?
Ni1 S1 2.5607(8) . ?
Ni1 S2 2.5547(9) . ?
Ni1 O3 2.0031(19) . ?
Ni1 O1 2.0078(19) . ?
Ni1 N2 2.009(2) . ?
Ni1 N1 2.025(2) . ?
S1 C14 1.769(3) . ?
S1 C15 1.803(3) . ?
S2 C29 1.776(3) . ?
S2 C30 1.813(4) . ?
O3 C16 1.341(3) . ?
O1 C1 1.338(3) . ?
O4 C21 1.377(3) . ?
O4 C22 1.426(4) . ?
O8 N4 1.262(3) . ?
O6 N3 1.274(4) . ?
O5 N3 1.274(4) . ?
O11 N5 1.257(4) . ?
O12 N5 1.262(4) . ?
O2 C6 1.377(4) . ?
O2 C7 1.436(4) . ?
O9 N4 1.265(3) . ?
N3 O7 1.212(4) . ?
N2 C24 1.431(4) . ?
N2 C23 1.285(4) . ?
N4 O10 1.215(4) . ?
N1 C8 1.284(4) . ?
N1 C9 1.424(4) . ?
C21 C16 1.400(4) . ?
C21 C20 1.389(4) . ?
N5 O13 1.215(4) . ?
C16 C17 1.413(4) . ?
C24 C29 1.396(4) . ?
C24 C25 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C17 1.437(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.404(5) . ?
C17 C18 1.413(4) . ?
C29 C28 1.389(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.359(5) . ?
C8 H8 0.9300 . ?
C8 C2 1.438(5) . ?
C2 C3 1.417(4) . ?
C18 H18 0.9300 . ?
C6 C5 1.386(5) . ?
C14 C9 1.389(5) . ?
C14 C13 1.396(5) . ?
C9 C10 1.389(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(6) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.368(7) . ?
C12 H12 0.9300 . ?
O1W O1W 1.51(3) 3_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O4 61.53(6) . . ?
O3 Yb1 O8 153.10(8) . . ?
O3 Yb1 O6 83.34(8) . . ?
O3 Yb1 O5 128.14(8) . . ?
O3 Yb1 O11 81.77(8) . . ?
O3 Yb1 O12 79.31(8) . . ?
O3 Yb1 O2 122.36(7) . . ?
O3 Yb1 O9 127.97(7) . . ?
O3 Yb1 N3 106.49(8) . . ?
O3 Yb1 N5 79.46(9) . . ?
O1 Yb1 O3 70.30(7) . . ?
O1 Yb1 O4 124.26(6) . . ?
O1 Yb1 O8 124.93(8) . . ?
O1 Yb1 O6 82.95(8) . . ?
O1 Yb1 O5 76.61(8) . . ?
O1 Yb1 O11 84.19(9) . . ?
O1 Yb1 O12 130.72(9) . . ?
O1 Yb1 O2 61.09(7) . . ?
O1 Yb1 O9 148.78(8) . . ?
O1 Yb1 N3 79.01(8) . . ?
O1 Yb1 N5 107.89(10) . . ?
O4 Yb1 O2 174.58(7) . . ?
O4 Yb1 N3 88.93(8) . . ?
O4 Yb1 N5 89.79(8) . . ?
O8 Yb1 O4 110.59(7) . . ?
O8 Yb1 O2 64.18(8) . . ?
O8 Yb1 N3 98.71(9) . . ?
O8 Yb1 N5 74.69(10) . . ?
O6 Yb1 O4 65.86(7) . . ?
O6 Yb1 O8 118.26(8) . . ?
O6 Yb1 O5 53.43(8) . . ?
O6 Yb1 O11 162.92(9) . . ?
O6 Yb1 O12 131.53(8) . . ?
O6 Yb1 O2 117.36(8) . . ?
O6 Yb1 O9 75.64(8) . . ?
O6 Yb1 N3 26.66(8) . . ?
O6 Yb1 N5 154.92(9) . . ?
O5 Yb1 O4 112.56(8) . . ?
O5 Yb1 O8 78.72(9) . . ?
O5 Yb1 O2 68.56(8) . . ?
O5 Yb1 N3 26.78(8) . . ?
O5 Yb1 N5 150.05(9) . . ?
O11 Yb1 O4 113.35(8) . . ?
O11 Yb1 O8 78.45(9) . . ?
O11 Yb1 O5 133.42(8) . . ?
O11 Yb1 O12 53.12(9) . . ?
O11 Yb1 O2 65.00(8) . . ?
O11 Yb1 O9 120.45(9) . . ?
O11 Yb1 N3 157.23(9) . . ?
O11 Yb1 N5 26.47(9) . . ?
O12 Yb1 O4 66.04(8) . . ?
O12 Yb1 O8 74.27(9) . . ?
O12 Yb1 O5 149.76(9) . . ?
O12 Yb1 O2 110.16(8) . . ?
O12 Yb1 O9 80.30(9) . . ?
O12 Yb1 N3 148.30(9) . . ?
O12 Yb1 N5 26.65(9) . . ?
O2 Yb1 N3 93.25(8) . . ?
O2 Yb1 N5 87.40(9) . . ?
O9 Yb1 O4 66.45(7) . . ?
O9 Yb1 O8 52.15(8) . . ?
O9 Yb1 O5 72.42(10) . . ?
O9 Yb1 O2 109.56(8) . . ?
O9 Yb1 N3 71.63(9) . . ?
O9 Yb1 N5 100.94(11) . . ?
N5 Yb1 N3 172.32(10) . . ?
S1 Ni1 Yb1 96.38(2) . . ?
S2 Ni1 Yb1 104.18(2) . . ?
S2 Ni1 S1 158.74(3) . . ?
O3 Ni1 Yb1 41.26(5) . . ?
O3 Ni1 S1 92.05(6) . . ?
O3 Ni1 S2 106.93(7) . . ?
O3 Ni1 O1 81.93(8) . . ?
O3 Ni1 N2 91.00(9) . . ?
O3 Ni1 N1 162.18(9) . . ?
O1 Ni1 Yb1 40.79(6) . . ?
O1 Ni1 S1 101.18(6) . . ?
O1 Ni1 S2 91.10(6) . . ?
O1 Ni1 N2 163.31(9) . . ?
O1 Ni1 N1 89.89(9) . . ?
N2 Ni1 Yb1 131.24(7) . . ?
N2 Ni1 S1 94.13(7) . . ?
N2 Ni1 S2 76.45(7) . . ?
N2 Ni1 N1 100.79(10) . . ?
N1 Ni1 Yb1 127.88(7) . . ?
N1 Ni1 S1 73.96(7) . . ?
N1 Ni1 S2 88.93(7) . . ?
C14 S1 Ni1 91.17(11) . . ?
C14 S1 C15 102.26(17) . . ?
C15 S1 Ni1 119.79(11) . . ?
C29 S2 Ni1 89.22(10) . . ?
C29 S2 C30 102.08(16) . . ?
C30 S2 Ni1 106.49(13) . . ?
Ni1 O3 Yb1 103.54(8) . . ?
C16 O3 Yb1 130.83(17) . . ?
C16 O3 Ni1 120.20(17) . . ?
Ni1 O1 Yb1 104.01(8) . . ?
C1 O1 Yb1 131.98(19) . . ?
C1 O1 Ni1 120.37(19) . . ?
C21 O4 Yb1 114.61(16) . . ?
C21 O4 C22 115.9(2) . . ?
C22 O4 Yb1 129.5(2) . . ?
N4 O8 Yb1 95.92(17) . . ?
N3 O6 Yb1 96.70(18) . . ?
N3 O5 Yb1 94.11(18) . . ?
N5 O11 Yb1 96.09(19) . . ?
N5 O12 Yb1 94.6(2) . . ?
C6 O2 Yb1 113.69(17) . . ?
C6 O2 C7 115.8(3) . . ?
C7 O2 Yb1 128.5(3) . . ?
N4 O9 Yb1 96.50(18) . . ?
O6 N3 Yb1 56.65(15) . . ?
O6 N3 O5 115.7(3) . . ?
O5 N3 Yb1 59.11(16) . . ?
O7 N3 Yb1 178.0(3) . . ?
O7 N3 O6 121.9(3) . . ?
O7 N3 O5 122.3(3) . . ?
C24 N2 Ni1 114.13(18) . . ?
C23 N2 Ni1 124.9(2) . . ?
C23 N2 C24 120.5(2) . . ?
O8 N4 Yb1 58.02(15) . . ?
O8 N4 O9 115.4(3) . . ?
O9 N4 Yb1 57.41(15) . . ?
O10 N4 Yb1 178.0(3) . . ?
O10 N4 O8 122.1(3) . . ?
O10 N4 O9 122.5(3) . . ?
C8 N1 Ni1 123.3(2) . . ?
C8 N1 C9 120.7(3) . . ?
C9 N1 Ni1 115.74(19) . . ?
O4 C21 C16 114.2(2) . . ?
O4 C21 C20 124.3(3) . . ?
C20 C21 C16 121.4(3) . . ?
O11 N5 Yb1 57.44(17) . . ?
O11 N5 O12 116.2(3) . . ?
O12 N5 Yb1 58.71(17) . . ?
O13 N5 Yb1 179.5(4) . . ?
O13 N5 O11 122.5(4) . . ?
O13 N5 O12 121.4(4) . . ?
O3 C16 C21 118.4(3) . . ?
O3 C16 C17 123.7(3) . . ?
C21 C16 C17 118.0(3) . . ?
C29 C24 N2 115.1(3) . . ?
C25 C24 N2 124.0(3) . . ?
C25 C24 C29 120.8(3) . . ?
N2 C23 H23 117.6 . . ?
N2 C23 C17 124.8(3) . . ?
C17 C23 H23 117.6 . . ?
O1 C1 C2 123.5(3) . . ?
O1 C1 C6 118.7(3) . . ?
C6 C1 C2 117.9(3) . . ?
C16 C17 C23 124.3(3) . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 C23 116.3(3) . . ?
C24 C29 S2 118.2(2) . . ?
C28 C29 S2 122.0(3) . . ?
C28 C29 C24 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
N1 C8 H8 117.3 . . ?
N1 C8 C2 125.3(3) . . ?
C2 C8 H8 117.3 . . ?
C1 C2 C8 123.9(3) . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 C8 116.7(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
O2 C6 C1 114.0(3) . . ?
O2 C6 C5 124.0(3) . . ?
C5 C6 C1 122.0(4) . . ?
C9 C14 S1 115.7(2) . . ?
C9 C14 C13 120.1(3) . . ?
C13 C14 S1 124.1(3) . . ?
C14 C9 N1 115.6(3) . . ?
C14 C9 C10 120.5(3) . . ?
C10 C9 N1 123.8(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(4) . . ?
C26 C25 H25 121.0 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C14 C13 H13 120.8 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_biswarup_0m_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2163626'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.36 Ang.
RESPONSE: This is due to disorder of O1W ;
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N5 Ni O13 S2 Tb, 0.5(O)'
_chemical_formula_sum            'C30 H28 N5 Ni O13 S2 Tb, 0.5(O)'
_chemical_formula_weight         965.315
_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'
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'
S S 0.1246 0.1234 '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                   9.202(5)
_cell_length_b                   20.938(14)
_cell_length_c                   18.691(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.06(3)
_cell_angle_gamma                90
_cell_volume                     3599(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.060
_cell_measurement_theta_min      2.691
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8120.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32424
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             6569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+5.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: O1W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C8(H8), C20(H20), C19(H19), C28(H28), C5(H5), C25(H25),
 C3(H3), C13(H13), C4(H4), C10(H10), C27(H27), C26(H26), C11(H11), C12(H12)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C30(H30A,H30B,H30C)
;
_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
Tb01 Tb 0.59025(2) 0.25110(2) 0.48131(2) 0.04057(7) Uani 1 1 d . . . . .
Ni02 Ni 0.63367(5) 0.35903(2) 0.34728(2) 0.03746(11) Uani 1 1 d . . . . .
S1 S 0.88903(10) 0.39566(5) 0.38767(5) 0.0440(2) Uani 1 1 d . . . . .
S2 S 0.38689(11) 0.35961(5) 0.28096(6) 0.0537(2) Uani 1 1 d . . . . .
O3 O 0.6800(3) 0.26772(11) 0.36837(12) 0.0384(5) Uani 1 1 d . . . . .
O1 O 0.5378(3) 0.35338(12) 0.44058(12) 0.0430(6) Uani 1 1 d . . . . .
O4 O 0.8319(3) 0.18620(13) 0.44389(14) 0.0498(6) Uani 1 1 d . . . . .
O8 O 0.4541(3) 0.19051(15) 0.57062(15) 0.0603(8) Uani 1 1 d . . . . .
O2 O 0.3364(3) 0.30883(16) 0.52057(15) 0.0591(8) Uani 1 1 d . . . . .
O5 O 0.3721(3) 0.21865(17) 0.41265(16) 0.0661(8) Uani 1 1 d . . . . .
O13 O 0.8189(3) 0.30062(14) 0.52138(16) 0.0571(7) Uani 1 1 d . . . . .
O7 O 0.5361(3) 0.14720(15) 0.42664(18) 0.0688(8) Uani 1 1 d . . . . .
O11 O 0.6356(3) 0.31872(16) 0.58706(15) 0.0650(8) Uani 1 1 d . . . . .
N2 N 0.6872(3) 0.34688(14) 0.24633(15) 0.0409(7) Uani 1 1 d . . . . .
O10 O 0.6857(3) 0.18170(16) 0.57845(16) 0.0657(8) Uani 1 1 d . . . . .
N1 N 0.6236(3) 0.45517(14) 0.35298(17) 0.0456(7) Uani 1 1 d . . . . .
N5 N 0.7709(4) 0.32655(18) 0.5766(2) 0.0609(9) Uani 1 1 d . . . . .
N4 N 0.5637(4) 0.16713(19) 0.60270(18) 0.0584(9) Uani 1 1 d . . . . .
C16 C 0.7896(4) 0.23880(15) 0.33641(19) 0.0371(8) Uani 1 1 d . . . . .
C21 C 0.8726(4) 0.19334(16) 0.3750(2) 0.0411(8) Uani 1 1 d . . . . .
O9 O 0.5527(4) 0.13392(19) 0.65501(19) 0.0911(12) Uani 1 1 d . . . . .
N3 N 0.4123(4) 0.1627(2) 0.4018(2) 0.0816(13) Uani 1 1 d . . . . .
C17 C 0.8293(4) 0.25153(16) 0.2663(2) 0.0399(8) Uani 1 1 d . . . . .
O12 O 0.8492(4) 0.3571(2) 0.6168(2) 0.1022(13) Uani 1 1 d . . . . .
C1 C 0.4303(4) 0.39351(19) 0.45626(19) 0.0452(9) Uani 1 1 d . . . . .
C23 C 0.7628(4) 0.30063(18) 0.22315(19) 0.0447(9) Uani 1 1 d . . . . .
H23 H 0.775654 0.298697 0.174078 0.054 Uiso 1 1 calc R . . . .
C24 C 0.6134(4) 0.38930(18) 0.1980(2) 0.0482(9) Uani 1 1 d . . . . .
C6 C 0.3208(4) 0.3715(2) 0.5005(2) 0.0521(10) Uani 1 1 d . . . . .
C29 C 0.4667(5) 0.40096(19) 0.2104(2) 0.0511(9) Uani 1 1 d . . . . .
C18 C 0.9428(4) 0.2162(2) 0.2364(2) 0.0518(10) Uani 1 1 d . . . . .
H18 H 0.964866 0.223111 0.188831 0.062 Uiso 1 1 calc R . . . .
C14 C 0.8774(4) 0.46218(19) 0.3302(2) 0.0502(9) Uani 1 1 d . . . . .
C8 C 0.5291(4) 0.48546(19) 0.3881(2) 0.0534(10) Uani 1 1 d . . . . .
H8 H 0.531017 0.529831 0.386144 0.064 Uiso 1 1 calc R . . . .
C9 C 0.7386(5) 0.48851(18) 0.3200(2) 0.0514(10) Uani 1 1 d . . . . .
C2 C 0.4198(4) 0.4562(2) 0.4307(2) 0.0509(10) Uani 1 1 d . . . . .
C20 C 0.9863(4) 0.16129(19) 0.3453(2) 0.0532(10) Uani 1 1 d . . . . .
H20 H 1.040251 0.131952 0.372525 0.064 Uiso 1 1 calc R . . . .
C19 C 1.0204(4) 0.1725(2) 0.2753(2) 0.0569(11) Uani 1 1 d . . . . .
H19 H 1.096094 0.150351 0.254899 0.068 Uiso 1 1 calc R . . . .
C28 C 0.3900(6) 0.4453(2) 0.1692(3) 0.0668(13) Uani 1 1 d . . . . .
H28 H 0.292705 0.453527 0.177548 0.080 Uiso 1 1 calc R . . . .
C15 C 1.0464(4) 0.3544(2) 0.3566(2) 0.0571(10) Uani 1 1 d . . . . .
H15A H 1.040467 0.351630 0.305271 0.086 Uiso 1 1 calc GR . . . .
H15B H 1.050054 0.312152 0.376551 0.086 Uiso 1 1 calc GR . . . .
H15C H 1.132707 0.377361 0.371279 0.086 Uiso 1 1 calc GR . . . .
C5 C 0.2073(4) 0.4106(3) 0.5200(2) 0.0678(14) Uani 1 1 d . . . . .
H5 H 0.136478 0.395143 0.549802 0.081 Uiso 1 1 calc R . . . .
C25 C 0.6812(6) 0.4211(2) 0.1443(2) 0.0668(12) Uani 1 1 d . . . . .
H25 H 0.778487 0.413433 0.135534 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3033(5) 0.4954(2) 0.4517(3) 0.0684(14) Uani 1 1 d . . . . .
H3 H 0.297595 0.537381 0.435492 0.082 Uiso 1 1 calc R . . . .
C13 C 0.9957(5) 0.4903(2) 0.2996(3) 0.0750(14) Uani 1 1 d . . . . .
H13 H 1.088527 0.473492 0.307035 0.090 Uiso 1 1 calc R . . . .
C22 C 0.9239(6) 0.1461(3) 0.4874(3) 0.0900(18) Uani 1 1 d . . . . .
H22A H 0.907281 0.102273 0.474470 0.135 Uiso 1 1 calc GR . . . .
H22B H 0.902705 0.152223 0.536830 0.135 Uiso 1 1 calc GR . . . .
H22C H 1.023756 0.156851 0.480140 0.135 Uiso 1 1 calc GR . . . .
C4 C 0.2001(5) 0.4727(3) 0.4949(3) 0.0782(17) Uani 1 1 d . . . . .
H4 H 0.123911 0.499072 0.507759 0.094 Uiso 1 1 calc R . . . .
O6 O 0.3358(5) 0.1243(3) 0.3694(4) 0.170(3) Uani 1 1 d . . . . .
C7 C 0.2063(5) 0.2789(3) 0.5447(3) 0.0900(18) Uani 1 1 d . . . . .
H7A H 0.189676 0.292018 0.592974 0.135 Uiso 1 1 calc GR . . . .
H7B H 0.217187 0.233374 0.543102 0.135 Uiso 1 1 calc GR . . . .
H7C H 0.125107 0.291496 0.514210 0.135 Uiso 1 1 calc GR . . . .
C10 C 0.7177(6) 0.5418(2) 0.2784(3) 0.0747(14) Uani 1 1 d . . . . .
H10 H 0.625297 0.559173 0.271198 0.090 Uiso 1 1 calc R . . . .
C27 C 0.4589(7) 0.4769(2) 0.1163(3) 0.0797(16) Uani 1 1 d . . . . .
H27 H 0.407958 0.506926 0.088551 0.096 Uiso 1 1 calc R . . . .
C30 C 0.3619(5) 0.2807(2) 0.2449(3) 0.0704(13) Uani 1 1 d . . . . .
H30A H 0.309616 0.283223 0.199588 0.106 Uiso 1 1 calc GR . . . .
H30B H 0.307717 0.255326 0.277383 0.106 Uiso 1 1 calc GR . . . .
H30C H 0.455084 0.261315 0.238359 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.6018(7) 0.4650(3) 0.1034(3) 0.0856(17) Uani 1 1 d . . . . .
H26 H 0.646386 0.486637 0.066674 0.103 Uiso 1 1 calc R . . . .
C11 C 0.8363(8) 0.5692(3) 0.2475(3) 0.100(2) Uani 1 1 d . . . . .
H11 H 0.823468 0.605428 0.219197 0.120 Uiso 1 1 calc R . . . .
C12 C 0.9734(8) 0.5440(3) 0.2579(3) 0.101(2) Uani 1 1 d . . . . .
H12 H 1.051864 0.563261 0.236537 0.121 Uiso 1 1 calc R . . . .
O1W O 0.5674(14) 0.0001(9) 0.5158(9) 0.203(6) Uiso 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 O3 2.321(3) . ?
Tb01 O1 2.318(3) . ?
Tb01 O4 2.719(3) . ?
Tb01 O8 2.473(3) . ?
Tb01 O2 2.753(3) . ?
Tb01 O5 2.440(3) . ?
Tb01 O13 2.439(3) . ?
Tb01 O7 2.447(3) . ?
Tb01 O11 2.455(3) . ?
Tb01 O10 2.462(3) . ?
Tb01 N5 2.866(4) . ?
Tb01 N3 2.853(4) . ?
Ni02 S1 2.5597(16) . ?
Ni02 S2 2.5477(18) . ?
Ni02 O3 1.995(3) . ?
Ni02 O1 1.986(3) . ?
Ni02 N2 1.983(3) . ?
Ni02 N1 2.018(3) . ?
S1 C14 1.760(4) . ?
S1 C15 1.801(4) . ?
S2 C29 1.760(4) . ?
S2 C30 1.797(5) . ?
O3 C16 1.335(4) . ?
O1 C1 1.338(4) . ?
O4 C21 1.361(4) . ?
O4 C22 1.426(5) . ?
O8 N4 1.254(4) . ?
O2 C6 1.370(5) . ?
O2 C7 1.438(5) . ?
O5 N3 1.247(5) . ?
O13 N5 1.260(5) . ?
O7 N3 1.257(5) . ?
O11 N5 1.278(5) . ?
N2 C23 1.277(5) . ?
N2 C24 1.422(5) . ?
O10 N4 1.263(4) . ?
N1 C8 1.277(5) . ?
N1 C9 1.426(5) . ?
N5 O12 1.206(5) . ?
N4 O9 1.207(4) . ?
C16 C21 1.404(5) . ?
C16 C17 1.398(5) . ?
C21 C20 1.378(5) . ?
N3 O6 1.216(5) . ?
C17 C23 1.431(5) . ?
C17 C18 1.411(5) . ?
C1 C6 1.405(6) . ?
C1 C2 1.398(6) . ?
C23 H23 0.9300 . ?
C24 C29 1.399(6) . ?
C24 C25 1.373(6) . ?
C6 C5 1.386(6) . ?
C29 C28 1.383(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.357(6) . ?
C14 C9 1.398(6) . ?
C14 C13 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C2 1.442(6) . ?
C9 C10 1.369(6) . ?
C2 C3 1.417(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(6) . ?
C19 H19 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.366(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.385(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.378(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.369(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.375(8) . ?
C12 H12 0.9300 . ?
O1W O1W 1.35(3) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb01 O4 61.30(8) . . ?
O3 Tb01 O8 153.70(10) . . ?
O3 Tb01 O2 120.65(9) . . ?
O3 Tb01 O5 82.89(11) . . ?
O3 Tb01 O13 83.35(10) . . ?
O3 Tb01 O7 80.06(11) . . ?
O3 Tb01 O11 126.17(11) . . ?
O3 Tb01 O10 129.05(10) . . ?
O3 Tb01 N5 105.36(11) . . ?
O3 Tb01 N3 80.81(12) . . ?
O1 Tb01 O3 68.87(8) . . ?
O1 Tb01 O4 122.68(8) . . ?
O1 Tb01 O8 126.23(9) . . ?
O1 Tb01 O2 60.86(9) . . ?
O1 Tb01 O5 85.80(11) . . ?
O1 Tb01 O13 82.84(10) . . ?
O1 Tb01 O7 130.33(11) . . ?
O1 Tb01 O11 76.05(11) . . ?
O1 Tb01 O10 148.41(10) . . ?
O1 Tb01 N5 78.70(11) . . ?
O1 Tb01 N3 108.64(13) . . ?
O4 Tb01 O2 176.06(9) . . ?
O4 Tb01 N5 88.50(11) . . ?
O4 Tb01 N3 90.08(11) . . ?
O8 Tb01 O4 110.86(10) . . ?
O8 Tb01 O2 65.80(10) . . ?
O8 Tb01 N5 99.21(12) . . ?
O8 Tb01 N3 73.94(14) . . ?
O2 Tb01 N5 94.07(11) . . ?
O2 Tb01 N3 86.96(12) . . ?
O5 Tb01 O4 112.99(10) . . ?
O5 Tb01 O8 77.59(12) . . ?
O5 Tb01 O2 64.70(11) . . ?
O5 Tb01 O7 51.78(11) . . ?
O5 Tb01 O11 134.18(11) . . ?
O5 Tb01 O10 119.24(12) . . ?
O5 Tb01 N5 158.12(11) . . ?
O5 Tb01 N3 25.77(11) . . ?
O13 Tb01 O4 65.61(10) . . ?
O13 Tb01 O8 117.59(11) . . ?
O13 Tb01 O2 117.53(10) . . ?
O13 Tb01 O5 164.62(11) . . ?
O13 Tb01 O7 131.81(10) . . ?
O13 Tb01 O11 52.25(10) . . ?
O13 Tb01 O10 75.14(11) . . ?
O13 Tb01 N5 25.90(10) . . ?
O13 Tb01 N3 155.28(11) . . ?
O7 Tb01 O4 66.71(10) . . ?
O7 Tb01 O8 74.06(12) . . ?
O7 Tb01 O2 109.85(10) . . ?
O7 Tb01 O11 151.06(11) . . ?
O7 Tb01 O10 81.10(13) . . ?
O7 Tb01 N5 148.68(11) . . ?
O7 Tb01 N3 26.02(11) . . ?
O11 Tb01 O4 112.24(10) . . ?
O11 Tb01 O8 80.09(12) . . ?
O11 Tb01 O2 69.72(10) . . ?
O11 Tb01 O10 72.60(13) . . ?
O11 Tb01 N5 26.36(10) . . ?
O11 Tb01 N3 150.59(12) . . ?
O10 Tb01 O4 67.76(10) . . ?
O10 Tb01 O8 51.36(10) . . ?
O10 Tb01 O2 110.25(10) . . ?
O10 Tb01 N5 71.57(12) . . ?
O10 Tb01 N3 100.59(14) . . ?
N3 Tb01 N5 171.96(13) . . ?
S1 Ni02 Tb01 96.46(4) . . ?
S2 Ni02 Tb01 103.58(5) . . ?
S2 Ni02 S1 159.19(4) . . ?
O3 Ni02 Tb01 41.34(7) . . ?
O3 Ni02 S1 92.37(8) . . ?
O3 Ni02 S2 106.34(8) . . ?
O3 Ni02 N1 162.80(11) . . ?
O1 Ni02 Tb01 41.20(8) . . ?
O1 Ni02 S1 101.01(9) . . ?
O1 Ni02 S2 90.64(9) . . ?
O1 Ni02 O3 82.42(10) . . ?
O1 Ni02 N1 89.45(12) . . ?
N2 Ni02 Tb01 130.84(10) . . ?
N2 Ni02 S1 93.57(10) . . ?
N2 Ni02 S2 77.59(10) . . ?
N2 Ni02 O3 90.37(11) . . ?
N2 Ni02 O1 163.94(12) . . ?
N2 Ni02 N1 101.04(13) . . ?
N1 Ni02 Tb01 128.01(10) . . ?
N1 Ni02 S1 74.27(9) . . ?
N1 Ni02 S2 88.80(9) . . ?
C14 S1 Ni02 91.26(14) . . ?
C14 S1 C15 102.4(2) . . ?
C15 S1 Ni02 120.10(15) . . ?
C29 S2 Ni02 88.76(14) . . ?
C29 S2 C30 102.8(2) . . ?
C30 S2 Ni02 106.14(17) . . ?
Ni02 O3 Tb01 104.05(9) . . ?
C16 O3 Tb01 129.7(2) . . ?
C16 O3 Ni02 120.4(2) . . ?
Ni02 O1 Tb01 104.45(10) . . ?
C1 O1 Tb01 130.9(2) . . ?
C1 O1 Ni02 120.7(2) . . ?
C21 O4 Tb01 116.3(2) . . ?
C21 O4 C22 115.2(3) . . ?
C22 O4 Tb01 128.5(3) . . ?
N4 O8 Tb01 96.0(2) . . ?
C6 O2 Tb01 115.4(2) . . ?
C6 O2 C7 115.0(4) . . ?
C7 O2 Tb01 128.1(3) . . ?
N3 O5 Tb01 96.0(2) . . ?
N5 O13 Tb01 96.3(2) . . ?
N3 O7 Tb01 95.3(3) . . ?
N5 O11 Tb01 95.1(2) . . ?
C23 N2 Ni02 125.2(3) . . ?
C23 N2 C24 120.8(3) . . ?
C24 N2 Ni02 113.3(2) . . ?
N4 O10 Tb01 96.3(2) . . ?
C8 N1 Ni02 123.8(3) . . ?
C8 N1 C9 120.6(3) . . ?
C9 N1 Ni02 115.4(2) . . ?
O13 N5 Tb01 57.76(19) . . ?
O13 N5 O11 116.3(3) . . ?
O11 N5 Tb01 58.5(2) . . ?
O12 N5 Tb01 178.4(3) . . ?
O12 N5 O13 121.3(4) . . ?
O12 N5 O11 122.4(4) . . ?
O8 N4 Tb01 58.39(18) . . ?
O8 N4 O10 116.3(3) . . ?
O10 N4 Tb01 57.96(19) . . ?
O9 N4 Tb01 177.7(3) . . ?
O9 N4 O8 121.5(4) . . ?
O9 N4 O10 122.1(4) . . ?
O3 C16 C21 118.9(3) . . ?
O3 C16 C17 124.1(3) . . ?
C17 C16 C21 117.1(3) . . ?
O4 C21 C16 113.4(3) . . ?
O4 C21 C20 124.6(3) . . ?
C20 C21 C16 122.0(4) . . ?
O5 N3 Tb01 58.3(2) . . ?
O5 N3 O7 116.9(4) . . ?
O7 N3 Tb01 58.6(2) . . ?
O6 N3 Tb01 178.5(5) . . ?
O6 N3 O5 122.2(5) . . ?
O6 N3 O7 120.9(5) . . ?
C16 C17 C23 123.0(3) . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 C23 117.4(3) . . ?
O1 C1 C6 118.3(4) . . ?
O1 C1 C2 123.9(4) . . ?
C2 C1 C6 117.8(3) . . ?
N2 C23 C17 125.5(3) . . ?
N2 C23 H23 117.3 . . ?
C17 C23 H23 117.3 . . ?
C29 C24 N2 116.4(3) . . ?
C25 C24 N2 123.3(4) . . ?
C25 C24 C29 120.2(4) . . ?
O2 C6 C1 113.9(3) . . ?
O2 C6 C5 124.5(4) . . ?
C5 C6 C1 121.6(5) . . ?
C24 C29 S2 118.0(3) . . ?
C28 C29 S2 121.9(4) . . ?
C28 C29 C24 120.1(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C9 C14 S1 115.5(3) . . ?
C13 C14 S1 124.0(4) . . ?
C13 C14 C9 120.4(4) . . ?
N1 C8 H8 117.5 . . ?
N1 C8 C2 125.1(4) . . ?
C2 C8 H8 117.5 . . ?
C14 C9 N1 115.9(3) . . ?
C10 C9 N1 123.6(4) . . ?
C10 C9 C14 120.5(4) . . ?
C1 C2 C8 123.1(3) . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 C8 117.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(5) . . ?
C26 C25 H25 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H13 120.7 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_biswarup_0m_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2163625'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.78 Ang.
RESPONSE: This is due to disorder of O1W ;
;
_vrf_PLAT232_biswarup_0m_a       
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --S1       .       12.2 s.u.
RESPONSE: The crystal selected was of the best quaity and  no further improvement of data was possible.
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Gd N5 Ni O13 S2, 0.5(O)'
_chemical_formula_sum            'C30 H28 Gd N5 Ni O13 S2, 0.5(O)'
_chemical_formula_weight         955.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.1623(13)
_cell_length_b                   21.061(3)
_cell_length_c                   18.972(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.083(11)
_cell_angle_gamma                90
_cell_volume                     3658.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.015
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.7331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5976
_reflns_number_total             6463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.2862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C20(H20), C18(H18), C19(H19), C5(H5), C25(H25), C28(H28),
 C3(H3), C4(H4), C13(H13), C10(H10), C26(H26), C27(H27), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.41039(2) 0.25143(2) 0.51801(2) 0.03757(7) Uani 1 1 d . . . . .
Ni1 Ni 0.36662(4) 0.35936(2) 0.65268(2) 0.03418(9) Uani 1 1 d . . . . .
S1 S 0.11140(7) 0.39582(3) 0.61236(4) 0.04010(16) Uani 1 1 d . . . . .
S2 S 0.61326(8) 0.36010(4) 0.71870(4) 0.04743(18) Uani 1 1 d . . . . .
O3 O 0.3208(2) 0.26809(9) 0.63170(10) 0.0363(4) Uani 1 1 d . . . . .
O1 O 0.4622(2) 0.35421(10) 0.55950(10) 0.0407(4) Uani 1 1 d . . . . .
O4 O 0.1694(2) 0.18668(10) 0.55583(11) 0.0468(5) Uani 1 1 d . . . . .
O8 O 0.5469(2) 0.19039(12) 0.42819(12) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.6635(2) 0.30984(13) 0.47927(11) 0.0563(6) Uani 1 1 d . . . . .
O13 O 0.1801(2) 0.30076(11) 0.47738(12) 0.0558(5) Uani 1 1 d . . . . .
O5 O 0.6310(3) 0.21834(14) 0.58656(13) 0.0646(6) Uani 1 1 d . . . . .
N2 N 0.3138(2) 0.34669(11) 0.75376(11) 0.0380(5) Uani 1 1 d . . . . .
O11 O 0.3629(3) 0.31968(13) 0.41186(12) 0.0627(6) Uani 1 1 d . . . . .
O10 O 0.3149(3) 0.18200(13) 0.41970(13) 0.0637(7) Uani 1 1 d . . . . .
O7 O 0.4656(3) 0.14762(13) 0.57436(15) 0.0679(7) Uani 1 1 d . . . . .
N1 N 0.3765(3) 0.45548(11) 0.64728(13) 0.0432(5) Uani 1 1 d . . . . .
N5 N 0.2272(3) 0.32693(14) 0.42216(16) 0.0590(7) Uani 1 1 d . . . . .
C16 C 0.2108(3) 0.23905(12) 0.66323(15) 0.0341(6) Uani 1 1 d . . . . .
N4 N 0.4375(3) 0.16754(14) 0.39565(14) 0.0551(7) Uani 1 1 d . . . . .
C21 C 0.1287(3) 0.19380(13) 0.62474(15) 0.0383(6) Uani 1 1 d . . . . .
O9 O 0.4480(3) 0.13517(16) 0.34311(15) 0.0869(9) Uani 1 1 d . . . . .
C23 C 0.2376(3) 0.30051(13) 0.77660(14) 0.0399(6) Uani 1 1 d . . . . .
H23 H 0.224018 0.298398 0.824883 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1718(3) 0.25179(12) 0.73307(16) 0.0374(6) Uani 1 1 d . . . . .
C1 C 0.5697(3) 0.39441(15) 0.54383(14) 0.0426(7) Uani 1 1 d . . . . .
C24 C 0.3869(3) 0.38952(14) 0.80200(14) 0.0425(6) Uani 1 1 d . . . . .
O12 O 0.1487(4) 0.35692(17) 0.38204(19) 0.1019(11) Uani 1 1 d . . . . .
N3 N 0.5898(3) 0.16285(19) 0.59822(19) 0.0776(10) Uani 1 1 d . . . . .
C2 C 0.5798(3) 0.45670(15) 0.56938(16) 0.0480(7) Uani 1 1 d . . . . .
C8 C 0.4709(3) 0.48575(15) 0.61223(17) 0.0504(8) Uani 1 1 d . . . . .
H8 H 0.469388 0.529853 0.614530 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5332(3) 0.40117(14) 0.78957(15) 0.0455(7) Uani 1 1 d . . . . .
C20 C 0.0141(3) 0.16142(14) 0.65415(18) 0.0491(7) Uani 1 1 d . . . . .
H20 H -0.040168 0.132268 0.627324 0.059 Uiso 1 1 calc R . . . .
C18 C 0.0580(3) 0.21629(15) 0.76303(16) 0.0480(7) Uani 1 1 d . . . . .
H18 H 0.036046 0.222881 0.809937 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6791(3) 0.37263(17) 0.49961(15) 0.0497(8) Uani 1 1 d . . . . .
C19 C -0.0194(3) 0.17275(15) 0.72413(18) 0.0536(8) Uani 1 1 d . . . . .
H19 H -0.094986 0.150478 0.744289 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1224(3) 0.46206(14) 0.66985(16) 0.0474(7) Uani 1 1 d . . . . .
C9 C 0.2616(3) 0.48833(14) 0.68021(17) 0.0477(7) Uani 1 1 d . . . . .
C15 C -0.0461(3) 0.35411(17) 0.64297(18) 0.0529(8) Uani 1 1 d . . . . .
H15A H -0.040500 0.351683 0.693523 0.079 Uiso 1 1 calc GR . . . .
H15B H -0.048409 0.312009 0.623573 0.079 Uiso 1 1 calc GR . . . .
H15C H -0.133222 0.376440 0.628098 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.7920(3) 0.4113(2) 0.48010(18) 0.0633(10) Uani 1 1 d . . . . .
H5 H 0.862538 0.396105 0.450350 0.076 Uiso 1 1 calc R . . . .
C25 C 0.3181(4) 0.42117(17) 0.85569(17) 0.0608(9) Uani 1 1 d . . . . .
H25 H 0.220691 0.413293 0.864710 0.073 Uiso 1 1 calc R . . . .
C28 C 0.6104(4) 0.44520(16) 0.83026(19) 0.0609(9) Uani 1 1 d . . . . .
H28 H 0.708132 0.453246 0.822027 0.073 Uiso 1 1 calc R . . . .
C3 C 0.6968(4) 0.49636(18) 0.5488(2) 0.0648(10) Uani 1 1 d . . . . .
H3 H 0.702953 0.537971 0.564998 0.078 Uiso 1 1 calc R . . . .
C4 C 0.7997(4) 0.4734(2) 0.5054(2) 0.0724(12) Uani 1 1 d . . . . .
H4 H 0.876065 0.499582 0.492400 0.087 Uiso 1 1 calc R . . . .
C30 C 0.6374(4) 0.28095(19) 0.75440(19) 0.0644(9) Uani 1 1 d . . . . .
H30A H 0.694411 0.283077 0.797813 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.687037 0.255005 0.721237 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.543701 0.262773 0.763084 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.0041(4) 0.49003(19) 0.7009(2) 0.0704(10) Uani 1 1 d . . . . .
H13 H -0.089174 0.473335 0.693630 0.084 Uiso 1 1 calc R . . . .
C22 C 0.0774(5) 0.1468(2) 0.5124(2) 0.0837(14) Uani 1 1 d . . . . .
H22A H 0.091254 0.103311 0.526271 0.126 Uiso 1 1 calc GR . . . .
H22B H 0.102077 0.151770 0.463958 0.126 Uiso 1 1 calc GR . . . .
H22C H -0.022789 0.158523 0.517803 0.126 Uiso 1 1 calc GR . . . .
O6 O 0.6664(4) 0.1253(2) 0.6315(3) 0.164(2) Uani 1 1 d . . . . .
C10 C 0.2820(5) 0.54196(17) 0.7221(2) 0.0719(11) Uani 1 1 d . . . . .
H10 H 0.374608 0.559429 0.728903 0.086 Uiso 1 1 calc R . . . .
C26 C 0.3990(5) 0.46502(19) 0.8957(2) 0.0779(12) Uani 1 1 d . . . . .
H26 H 0.354551 0.486635 0.931857 0.094 Uiso 1 1 calc R . . . .
C27 C 0.5414(5) 0.47698(18) 0.8830(2) 0.0739(11) Uani 1 1 d . . . . .
H27 H 0.592674 0.506873 0.910156 0.089 Uiso 1 1 calc R . . . .
C7 C 0.7933(4) 0.2801(3) 0.4546(2) 0.0842(14) Uani 1 1 d . . . . .
H7A H 0.808189 0.292807 0.406817 0.126 Uiso 1 1 calc GR . . . .
H7B H 0.782497 0.234764 0.456588 0.126 Uiso 1 1 calc GR . . . .
H7C H 0.875775 0.292730 0.483924 0.126 Uiso 1 1 calc GR . . . .
C11 C 0.1639(6) 0.5690(2) 0.7533(3) 0.0953(16) Uani 1 1 d . . . . .
H11 H 0.176972 0.604789 0.781538 0.114 Uiso 1 1 calc R . . . .
C12 C 0.0264(6) 0.5434(2) 0.7431(3) 0.0938(15) Uani 1 1 d . . . . .
H12 H -0.052499 0.561979 0.764673 0.113 Uiso 1 1 calc R . . . .
O1W O 0.9259(15) 0.4891(6) 0.9707(8) 0.215(7) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.3619(18) . ?
Gd1 O1 2.346(2) . ?
Gd1 O4 2.714(2) . ?
Gd1 O8 2.505(2) . ?
Gd1 O2 2.749(2) . ?
Gd1 O13 2.451(2) . ?
Gd1 O5 2.464(2) . ?
Gd1 O11 2.499(2) . ?
Gd1 O10 2.502(2) . ?
Gd1 O7 2.478(3) . ?
Gd1 N5 2.904(3) . ?
Gd1 N3 2.883(3) . ?
Ni1 S1 2.5520(8) . ?
Ni1 S2 2.5436(9) . ?
Ni1 O3 2.0044(19) . ?
Ni1 O1 2.0039(19) . ?
Ni1 N2 2.013(2) . ?
Ni1 N1 2.029(2) . ?
S1 C14 1.771(3) . ?
S1 C15 1.803(3) . ?
S2 C29 1.779(3) . ?
S2 C30 1.810(4) . ?
O3 C16 1.338(3) . ?
O1 C1 1.340(3) . ?
O4 C21 1.381(3) . ?
O4 C22 1.430(4) . ?
O8 N4 1.254(3) . ?
O2 C6 1.384(4) . ?
O2 C7 1.438(4) . ?
O13 N5 1.273(4) . ?
O5 N3 1.250(4) . ?
N2 C23 1.282(4) . ?
N2 C24 1.433(4) . ?
O11 N5 1.275(4) . ?
O10 N4 1.264(3) . ?
O7 N3 1.251(4) . ?
N1 C8 1.280(4) . ?
N1 C9 1.423(4) . ?
N5 O12 1.207(4) . ?
C16 C21 1.403(4) . ?
C16 C17 1.410(4) . ?
N4 O9 1.214(4) . ?
C21 C20 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C17 1.436(4) . ?
C17 C18 1.418(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.407(4) . ?
C24 C29 1.392(4) . ?
C24 C25 1.388(4) . ?
N3 O6 1.219(4) . ?
C2 C8 1.445(5) . ?
C2 C3 1.425(4) . ?
C8 H8 0.9300 . ?
C29 C28 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.394(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(5) . ?
C6 C5 1.378(4) . ?
C19 H19 0.9300 . ?
C14 C9 1.398(4) . ?
C14 C13 1.384(5) . ?
C9 C10 1.389(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.394(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(6) . ?
C4 H4 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.390(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9300 . ?
O1W O1W 1.78(3) 3_767 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O4 61.32(6) . . ?
O3 Gd1 O8 153.66(8) . . ?
O3 Gd1 O2 120.15(7) . . ?
O3 Gd1 O13 84.28(7) . . ?
O3 Gd1 O5 82.28(8) . . ?
O3 Gd1 O11 126.46(8) . . ?
O3 Gd1 O10 130.08(7) . . ?
O3 Gd1 O7 79.01(8) . . ?
O3 Gd1 N5 106.16(8) . . ?
O3 Gd1 N3 79.90(9) . . ?
O1 Gd1 O3 68.24(6) . . ?
O1 Gd1 O4 122.11(6) . . ?
O1 Gd1 O8 127.01(7) . . ?
O1 Gd1 O2 60.94(7) . . ?
O1 Gd1 O13 82.86(8) . . ?
O1 Gd1 O5 86.09(8) . . ?
O1 Gd1 O11 76.52(8) . . ?
O1 Gd1 O10 148.23(8) . . ?
O1 Gd1 O7 129.33(9) . . ?
O1 Gd1 N5 79.05(8) . . ?
O1 Gd1 N3 108.39(10) . . ?
O4 Gd1 O2 176.41(7) . . ?
O4 Gd1 N5 89.05(8) . . ?
O4 Gd1 N3 89.36(8) . . ?
O8 Gd1 O4 110.67(7) . . ?
O8 Gd1 O2 66.49(8) . . ?
O8 Gd1 N5 98.43(9) . . ?
O8 Gd1 N3 74.81(10) . . ?
O2 Gd1 N5 93.52(8) . . ?
O2 Gd1 N3 87.74(8) . . ?
O13 Gd1 O4 66.22(7) . . ?
O13 Gd1 O8 116.68(8) . . ?
O13 Gd1 O2 116.82(8) . . ?
O13 Gd1 O5 165.05(9) . . ?
O13 Gd1 O11 51.70(8) . . ?
O13 Gd1 O10 74.92(8) . . ?
O13 Gd1 O7 132.04(8) . . ?
O13 Gd1 N5 25.77(8) . . ?
O13 Gd1 N3 155.20(9) . . ?
O5 Gd1 O4 112.20(8) . . ?
O5 Gd1 O8 78.10(8) . . ?
O5 Gd1 O2 65.42(8) . . ?
O5 Gd1 O11 134.70(8) . . ?
O5 Gd1 O10 119.07(9) . . ?
O5 Gd1 O7 51.09(9) . . ?
O5 Gd1 N5 158.42(9) . . ?
O5 Gd1 N3 25.53(9) . . ?
O11 Gd1 O4 112.50(8) . . ?
O11 Gd1 O8 79.84(8) . . ?
O11 Gd1 O2 69.57(8) . . ?
O11 Gd1 O10 71.92(10) . . ?
O11 Gd1 N5 25.94(8) . . ?
O11 Gd1 N3 151.21(9) . . ?
O10 Gd1 O4 68.77(7) . . ?
O10 Gd1 O8 50.41(7) . . ?
O10 Gd1 O2 109.73(7) . . ?
O10 Gd1 N5 71.03(9) . . ?
O10 Gd1 N3 101.09(11) . . ?
O7 Gd1 O4 66.29(8) . . ?
O7 Gd1 O8 75.02(9) . . ?
O7 Gd1 O2 110.45(8) . . ?
O7 Gd1 O11 151.88(9) . . ?
O7 Gd1 O10 82.32(9) . . ?
O7 Gd1 N5 149.07(8) . . ?
O7 Gd1 N3 25.57(9) . . ?
N3 Gd1 N5 171.98(10) . . ?
S1 Ni1 Gd1 96.09(2) . . ?
S2 Ni1 Gd1 104.08(2) . . ?
S2 Ni1 S1 159.02(3) . . ?
O3 Ni1 Gd1 41.51(5) . . ?
O3 Ni1 S1 92.64(6) . . ?
O3 Ni1 S2 106.24(6) . . ?
O3 Ni1 N2 90.35(8) . . ?
O3 Ni1 N1 162.97(9) . . ?
O1 Ni1 Gd1 41.04(6) . . ?
O1 Ni1 S1 100.19(6) . . ?
O1 Ni1 S2 91.48(6) . . ?
O1 Ni1 O3 82.42(8) . . ?
O1 Ni1 N2 164.01(9) . . ?
O1 Ni1 N1 89.30(9) . . ?
N2 Ni1 Gd1 130.99(7) . . ?
N2 Ni1 S1 94.36(7) . . ?
N2 Ni1 S2 76.81(7) . . ?
N2 Ni1 N1 101.13(10) . . ?
N1 Ni1 Gd1 127.78(7) . . ?
N1 Ni1 S1 74.14(7) . . ?
N1 Ni1 S2 88.76(7) . . ?
C14 S1 Ni1 91.24(10) . . ?
C14 S1 C15 102.33(16) . . ?
C15 S1 Ni1 119.48(11) . . ?
C29 S2 Ni1 89.54(10) . . ?
C29 S2 C30 102.31(16) . . ?
C30 S2 Ni1 105.85(13) . . ?
Ni1 O3 Gd1 104.27(7) . . ?
C16 O3 Gd1 129.24(17) . . ?
C16 O3 Ni1 120.35(16) . . ?
Ni1 O1 Gd1 104.85(8) . . ?
C1 O1 Gd1 130.52(19) . . ?
C1 O1 Ni1 120.64(18) . . ?
C21 O4 Gd1 116.51(15) . . ?
C21 O4 C22 115.8(2) . . ?
C22 O4 Gd1 127.7(2) . . ?
N4 O8 Gd1 97.01(17) . . ?
C6 O2 Gd1 115.66(17) . . ?
C6 O2 C7 115.4(3) . . ?
C7 O2 Gd1 127.4(3) . . ?
N5 O13 Gd1 97.39(18) . . ?
N3 O5 Gd1 96.35(19) . . ?
C23 N2 Ni1 125.14(19) . . ?
C23 N2 C24 120.6(2) . . ?
C24 N2 Ni1 113.71(17) . . ?
N5 O11 Gd1 95.02(18) . . ?
N4 O10 Gd1 96.83(17) . . ?
N3 O7 Gd1 95.7(2) . . ?
C8 N1 Ni1 123.7(2) . . ?
C8 N1 C9 120.7(3) . . ?
C9 N1 Ni1 115.32(18) . . ?
O13 N5 Gd1 56.84(15) . . ?
O13 N5 O11 115.8(3) . . ?
O11 N5 Gd1 59.04(15) . . ?
O12 N5 Gd1 178.2(3) . . ?
O12 N5 O13 122.2(3) . . ?
O12 N5 O11 121.9(3) . . ?
O3 C16 C21 118.4(2) . . ?
O3 C16 C17 123.6(2) . . ?
C21 C16 C17 118.0(2) . . ?
O8 N4 Gd1 57.90(14) . . ?
O8 N4 O10 115.7(2) . . ?
O10 N4 Gd1 57.84(15) . . ?
O9 N4 Gd1 177.1(3) . . ?
O9 N4 O8 122.2(3) . . ?
O9 N4 O10 122.0(3) . . ?
O4 C21 C16 114.1(2) . . ?
O4 C21 C20 124.2(3) . . ?
C20 C21 C16 121.6(3) . . ?
N2 C23 H23 117.6 . . ?
N2 C23 C17 124.8(2) . . ?
C17 C23 H23 117.6 . . ?
C16 C17 C23 124.1(2) . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 C23 116.5(3) . . ?
O1 C1 C2 123.7(3) . . ?
O1 C1 C6 118.1(3) . . ?
C2 C1 C6 118.2(3) . . ?
C29 C24 N2 115.7(2) . . ?
C25 C24 N2 123.9(3) . . ?
C25 C24 C29 120.4(3) . . ?
O5 N3 Gd1 58.12(17) . . ?
O5 N3 O7 116.9(3) . . ?
O7 N3 Gd1 58.77(18) . . ?
O6 N3 Gd1 179.3(4) . . ?
O6 N3 O5 121.7(4) . . ?
O6 N3 O7 121.4(4) . . ?
C1 C2 C8 123.6(3) . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 C8 116.6(3) . . ?
N1 C8 C2 125.1(3) . . ?
N1 C8 H8 117.5 . . ?
C2 C8 H8 117.5 . . ?
C24 C29 S2 117.9(2) . . ?
C28 C29 S2 122.1(3) . . ?
C28 C29 C24 120.0(3) . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
O2 C6 C1 114.1(2) . . ?
C5 C6 O2 124.1(3) . . ?
C5 C6 C1 121.7(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C9 C14 S1 115.4(2) . . ?
C13 C14 S1 124.7(3) . . ?
C13 C14 C9 119.8(3) . . ?
C14 C9 N1 115.6(3) . . ?
C10 C9 N1 124.0(3) . . ?
C10 C9 C14 120.3(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(4) . . ?
C26 C25 H25 120.9 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_biswarup_0m_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2163630'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.46 Ang.
RESPONSE: This is due to disorder of O1W ;
;
_vrf_PLAT232_biswarup_0m_a       
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --S1       .       13.8 s.u.
RESPONSE: The crystal selected was of the best quaity and  no further improvement of data was possible.
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Ho N5 Ni O13 S2, 0.5(O)'
_chemical_formula_sum            'C30 H28 Ho N5 Ni O13 S2, 0.5(O)'
_chemical_formula_weight         962.15
_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'
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'
S S 0.1246 0.1234 '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                   9.1793(15)
_cell_length_b                   21.010(4)
_cell_length_c                   18.880(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.854(13)
_cell_angle_gamma                90
_cell_volume                     3639.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.366
_cell_measurement_theta_min      2.366
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.8549.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brownish-green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23734
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5476
_reflns_number_total             6439
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+2.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C19(H19), C23(H23), C18(H18), C8(H8), C20(H20), C28(H28), C26(H26),
 C13(H13), C25(H25), C27(H27), C4(H4), C10(H10), C3(H3), C12(H12), C11(H11)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C7(H7A,H7B,H7C)
;
_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
Ho1 Ho 0.40997(2) 0.25151(2) 0.51885(2) 0.03951(6) Uani 1 1 d . . . . .
Ni1 Ni 0.36682(4) 0.35859(2) 0.65246(2) 0.03607(10) Uani 1 1 d . . . . .
S1 S 0.11119(8) 0.39530(4) 0.61225(4) 0.04195(18) Uani 1 1 d . . . . .
S2 S 0.61345(9) 0.35933(5) 0.71917(5) 0.0503(2) Uani 1 1 d . . . . .
O3 O 0.3201(2) 0.26742(10) 0.63088(11) 0.0379(5) Uani 1 1 d . . . . .
O4 O 0.1676(2) 0.18605(11) 0.55510(12) 0.0487(6) Uani 1 1 d . . . . .
O1 O 0.4634(2) 0.35278(10) 0.55917(11) 0.0419(5) Uani 1 1 d . . . . .
O2 O 0.6660(2) 0.30855(14) 0.47888(13) 0.0587(7) Uani 1 1 d . . . . .
O10 O 0.5470(3) 0.19175(13) 0.43060(13) 0.0598(7) Uani 1 1 d . . . . .
O5 O 0.6253(3) 0.21993(15) 0.58750(14) 0.0639(7) Uani 1 1 d . . . . .
O13 O 0.1841(2) 0.30061(12) 0.47939(13) 0.0548(6) Uani 1 1 d . . . . .
O11 O 0.3673(3) 0.31818(14) 0.41331(13) 0.0621(7) Uani 1 1 d . . . . .
O7 O 0.4620(3) 0.14831(13) 0.57300(15) 0.0657(7) Uani 1 1 d . . . . .
O8 O 0.3148(3) 0.18225(14) 0.42270(14) 0.0635(7) Uani 1 1 d . . . . .
N1 N 0.3768(3) 0.45471(12) 0.64692(14) 0.0440(6) Uani 1 1 d . . . . .
N2 N 0.3139(3) 0.34650(12) 0.75400(13) 0.0387(6) Uani 1 1 d . . . . .
C21 C 0.1270(3) 0.19330(14) 0.62437(17) 0.0403(7) Uani 1 1 d . . . . .
C16 C 0.2102(3) 0.23840(14) 0.66304(17) 0.0360(7) Uani 1 1 d . . . . .
C6 C 0.6800(3) 0.37143(19) 0.49918(18) 0.0514(9) Uani 1 1 d . . . . .
N5 N 0.2322(4) 0.32668(15) 0.42358(18) 0.0584(8) Uani 1 1 d . . . . .
N4 N 0.4374(3) 0.16805(16) 0.39829(16) 0.0567(8) Uani 1 1 d . . . . .
O9 O 0.4487(3) 0.13484(16) 0.34615(16) 0.0882(10) Uani 1 1 d . . . . .
C5 C 0.7933(4) 0.4102(2) 0.4797(2) 0.0657(12) Uani 1 1 d . . . . .
H5 H 0.864453 0.394869 0.450116 0.079 Uiso 1 1 calc R . . . .
C19 C -0.0203(4) 0.17259(17) 0.7243(2) 0.0570(9) Uani 1 1 d . . . . .
H19 H -0.096168 0.150539 0.744676 0.068 Uiso 1 1 calc R . . . .
C1 C 0.5702(3) 0.39331(17) 0.54331(16) 0.0435(8) Uani 1 1 d . . . . .
C23 C 0.2376(3) 0.30026(15) 0.77667(16) 0.0422(7) Uani 1 1 d . . . . .
H23 H 0.223678 0.298156 0.825186 0.051 Uiso 1 1 calc R . . . .
O12 O 0.1536(4) 0.35705(17) 0.38351(19) 0.0985(11) Uani 1 1 d . . . . .
C17 C 0.1717(3) 0.25122(14) 0.73309(18) 0.0382(7) Uani 1 1 d . . . . .
N3 N 0.5855(4) 0.1638(2) 0.5984(2) 0.0772(11) Uani 1 1 d . . . . .
C22 C 0.0758(5) 0.1455(2) 0.5121(2) 0.0873(15) Uani 1 1 d . . . . .
H22A H 0.105179 0.147502 0.463856 0.131 Uiso 1 1 calc GR . . . .
H22B H -0.023561 0.159294 0.514829 0.131 Uiso 1 1 calc GR . . . .
H22C H 0.084223 0.102482 0.528957 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.0583(4) 0.21599(17) 0.76324(18) 0.0495(8) Uani 1 1 d . . . . .
H18 H 0.036836 0.222518 0.810498 0.059 Uiso 1 1 calc R . . . .
C8 C 0.4717(4) 0.48488(17) 0.61137(19) 0.0530(9) Uani 1 1 d . . . . .
H8 H 0.469937 0.529100 0.613363 0.064 Uiso 1 1 calc R . . . .
C20 C 0.0132(4) 0.16135(16) 0.6542(2) 0.0510(9) Uani 1 1 d . . . . .
H20 H -0.041334 0.132246 0.627299 0.061 Uiso 1 1 calc R . . . .
C29 C 0.5324(4) 0.40077(16) 0.78995(18) 0.0483(8) Uani 1 1 d . . . . .
C14 C 0.1227(4) 0.46180(16) 0.66973(18) 0.0488(8) Uani 1 1 d . . . . .
C9 C 0.2618(4) 0.48787(16) 0.67983(19) 0.0495(8) Uani 1 1 d . . . . .
C28 C 0.6098(5) 0.44515(18) 0.8306(2) 0.0633(11) Uani 1 1 d . . . . .
H28 H 0.707394 0.453227 0.822339 0.076 Uiso 1 1 calc R . . . .
C15 C -0.0465(3) 0.35395(18) 0.6432(2) 0.0541(9) Uani 1 1 d . . . . .
H15A H -0.050488 0.312065 0.622909 0.081 Uiso 1 1 calc GR . . . .
H15B H -0.132977 0.377048 0.629268 0.081 Uiso 1 1 calc GR . . . .
H15C H -0.040000 0.350702 0.693927 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.3865(4) 0.38925(15) 0.80239(16) 0.0451(8) Uani 1 1 d . . . . .
C26 C 0.3971(6) 0.4651(2) 0.8962(2) 0.0821(14) Uani 1 1 d . . . . .
H26 H 0.352239 0.486877 0.932497 0.099 Uiso 1 1 calc R . . . .
C2 C 0.5800(3) 0.45601(17) 0.56890(19) 0.0492(9) Uani 1 1 d . . . . .
C13 C 0.0047(5) 0.4900(2) 0.7004(2) 0.0736(12) Uani 1 1 d . . . . .
H13 H -0.088524 0.473501 0.693099 0.088 Uiso 1 1 calc R . . . .
C25 C 0.3177(5) 0.42110(18) 0.85591(19) 0.0620(10) Uani 1 1 d . . . . .
H25 H 0.220315 0.413221 0.864760 0.074 Uiso 1 1 calc R . . . .
C27 C 0.5400(6) 0.4769(2) 0.8833(2) 0.0772(14) Uani 1 1 d . . . . .
H27 H 0.590953 0.506898 0.910570 0.093 Uiso 1 1 calc R . . . .
C30 C 0.6381(5) 0.2804(2) 0.7558(2) 0.0672(11) Uani 1 1 d . . . . .
H30A H 0.693992 0.283001 0.799522 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.688745 0.254319 0.722827 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.544620 0.261953 0.764349 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.7959(4) 0.2787(3) 0.4551(3) 0.0886(16) Uani 1 1 d . . . . .
H7A H 0.785498 0.233349 0.457749 0.133 Uiso 1 1 calc GR . . . .
H7B H 0.877406 0.291910 0.484755 0.133 Uiso 1 1 calc GR . . . .
H7C H 0.811911 0.291002 0.407038 0.133 Uiso 1 1 calc GR . . . .
C4 C 0.8002(4) 0.4727(2) 0.5046(3) 0.0769(15) Uani 1 1 d . . . . .
H4 H 0.876058 0.499078 0.491583 0.092 Uiso 1 1 calc R . . . .
C10 C 0.2816(5) 0.54153(19) 0.7221(2) 0.0744(13) Uani 1 1 d . . . . .
H10 H 0.374207 0.558767 0.729272 0.089 Uiso 1 1 calc R . . . .
C3 C 0.6969(4) 0.4950(2) 0.5478(2) 0.0658(12) Uani 1 1 d . . . . .
H3 H 0.702758 0.536820 0.563844 0.079 Uiso 1 1 calc R . . . .
O6 O 0.6616(4) 0.1263(2) 0.6317(3) 0.161(2) Uani 1 1 d . . . . .
C12 C 0.0276(7) 0.5438(2) 0.7426(3) 0.0992(18) Uani 1 1 d . . . . .
H12 H -0.051106 0.562888 0.764015 0.119 Uiso 1 1 calc R . . . .
C11 C 0.1643(6) 0.5690(2) 0.7531(3) 0.0980(18) Uani 1 1 d . . . . .
H11 H 0.177566 0.604831 0.781466 0.118 Uiso 1 1 calc R . . . .
O1W O 0.0724(17) 0.4966(9) 1.0170(8) 0.247(9) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O3 2.319(2) . ?
Ho1 O4 2.721(2) . ?
Ho1 O1 2.307(2) . ?
Ho1 O2 2.764(2) . ?
Ho1 O10 2.464(2) . ?
Ho1 O5 2.421(2) . ?
Ho1 O13 2.412(2) . ?
Ho1 O11 2.457(2) . ?
Ho1 O7 2.438(3) . ?
Ho1 O8 2.465(2) . ?
Ho1 N5 2.864(3) . ?
Ho1 N3 2.844(4) . ?
Ni1 S1 2.5616(9) . ?
Ni1 S2 2.5549(10) . ?
Ni1 O3 2.002(2) . ?
Ni1 O1 2.001(2) . ?
Ni1 N1 2.024(3) . ?
Ni1 N2 2.009(3) . ?
S1 C14 1.770(3) . ?
S1 C15 1.802(3) . ?
S2 C29 1.778(4) . ?
S2 C30 1.808(4) . ?
O3 C16 1.341(4) . ?
O4 C21 1.380(4) . ?
O4 C22 1.432(4) . ?
O1 C1 1.340(4) . ?
O2 C6 1.380(5) . ?
O2 C7 1.432(5) . ?
O10 N4 1.262(4) . ?
O5 N3 1.253(4) . ?
O13 N5 1.279(4) . ?
O11 N5 1.274(4) . ?
O7 N3 1.260(4) . ?
O8 N4 1.265(4) . ?
N1 C8 1.284(4) . ?
N1 C9 1.424(4) . ?
N2 C23 1.279(4) . ?
N2 C24 1.430(4) . ?
C21 C16 1.406(4) . ?
C21 C20 1.377(4) . ?
C16 C17 1.406(5) . ?
C6 C5 1.381(5) . ?
C6 C1 1.405(5) . ?
N5 O12 1.211(4) . ?
N4 O9 1.214(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.395(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.363(5) . ?
C19 C20 1.390(5) . ?
C1 C2 1.405(5) . ?
C23 H23 0.9300 . ?
C23 C17 1.440(4) . ?
C17 C18 1.412(4) . ?
N3 O6 1.214(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C8 C2 1.432(5) . ?
C20 H20 0.9300 . ?
C29 C28 1.389(5) . ?
C29 C24 1.388(5) . ?
C14 C9 1.396(5) . ?
C14 C13 1.379(5) . ?
C9 C10 1.390(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.373(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 C25 1.381(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(6) . ?
C26 C27 1.365(7) . ?
C2 C3 1.418(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.395(6) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.353(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(6) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.370(7) . ?
C11 H11 0.9300 . ?
O1W O1W 1.47(3) 3_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ho1 O4 61.69(7) . . ?
O3 Ho1 O2 121.13(7) . . ?
O3 Ho1 O10 153.46(8) . . ?
O3 Ho1 O5 81.93(9) . . ?
O3 Ho1 O13 83.83(8) . . ?
O3 Ho1 O11 127.26(8) . . ?
O3 Ho1 O7 79.42(9) . . ?
O3 Ho1 O8 128.97(8) . . ?
O3 Ho1 N5 106.33(9) . . ?
O3 Ho1 N3 79.85(10) . . ?
O4 Ho1 O2 175.29(7) . . ?
O4 Ho1 N5 89.02(9) . . ?
O4 Ho1 N3 89.63(9) . . ?
O1 Ho1 O3 69.16(7) . . ?
O1 Ho1 O4 123.35(7) . . ?
O1 Ho1 O2 61.11(8) . . ?
O1 Ho1 O10 125.84(8) . . ?
O1 Ho1 O5 85.12(9) . . ?
O1 Ho1 O13 83.04(8) . . ?
O1 Ho1 O11 76.61(8) . . ?
O1 Ho1 O7 130.18(9) . . ?
O1 Ho1 O8 148.66(9) . . ?
O1 Ho1 N5 79.01(8) . . ?
O1 Ho1 N3 108.20(10) . . ?
O2 Ho1 N5 93.53(9) . . ?
O2 Ho1 N3 87.30(9) . . ?
O10 Ho1 O4 110.60(8) . . ?
O10 Ho1 O2 65.12(8) . . ?
O10 Ho1 O8 51.50(8) . . ?
O10 Ho1 N5 98.58(9) . . ?
O10 Ho1 N3 74.59(11) . . ?
O5 Ho1 O4 112.75(8) . . ?
O5 Ho1 O2 65.07(8) . . ?
O5 Ho1 O10 78.26(9) . . ?
O5 Ho1 O11 134.14(9) . . ?
O5 Ho1 O7 52.14(9) . . ?
O5 Ho1 O8 119.76(10) . . ?
O5 Ho1 N5 157.83(10) . . ?
O5 Ho1 N3 25.97(9) . . ?
O13 Ho1 O4 65.94(8) . . ?
O13 Ho1 O2 117.39(8) . . ?
O13 Ho1 O10 117.49(8) . . ?
O13 Ho1 O5 164.01(9) . . ?
O13 Ho1 O11 52.61(9) . . ?
O13 Ho1 O7 131.66(9) . . ?
O13 Ho1 O8 75.18(9) . . ?
O13 Ho1 N5 26.31(9) . . ?
O13 Ho1 N3 155.06(10) . . ?
O11 Ho1 O4 112.45(8) . . ?
O11 Ho1 O2 69.27(8) . . ?
O11 Ho1 O10 79.25(9) . . ?
O11 Ho1 O8 72.28(10) . . ?
O11 Ho1 N5 26.30(9) . . ?
O11 Ho1 N3 150.51(10) . . ?
O7 Ho1 O4 66.16(8) . . ?
O7 Ho1 O2 110.08(8) . . ?
O7 Ho1 O10 74.51(10) . . ?
O7 Ho1 O11 150.59(10) . . ?
O7 Ho1 O8 81.01(10) . . ?
O7 Ho1 N5 148.62(9) . . ?
O7 Ho1 N3 26.17(9) . . ?
O8 Ho1 O4 67.27(8) . . ?
O8 Ho1 O2 109.82(8) . . ?
O8 Ho1 N5 71.44(10) . . ?
O8 Ho1 N3 100.83(11) . . ?
N3 Ho1 N5 172.05(11) . . ?
S1 Ni1 Ho1 96.11(2) . . ?
S2 Ni1 Ho1 104.25(3) . . ?
S2 Ni1 S1 158.89(3) . . ?
O3 Ni1 Ho1 41.23(6) . . ?
O3 Ni1 S1 92.27(7) . . ?
O3 Ni1 S2 106.66(7) . . ?
O3 Ni1 N1 162.51(10) . . ?
O3 Ni1 N2 90.95(9) . . ?
O1 Ni1 Ho1 40.87(6) . . ?
O1 Ni1 S1 100.67(7) . . ?
O1 Ni1 S2 91.35(6) . . ?
O1 Ni1 O3 81.98(8) . . ?
O1 Ni1 N1 89.62(10) . . ?
O1 Ni1 N2 163.72(10) . . ?
N1 Ni1 Ho1 127.80(8) . . ?
N1 Ni1 S1 74.16(8) . . ?
N1 Ni1 S2 88.77(8) . . ?
N2 Ni1 Ho1 131.26(7) . . ?
N2 Ni1 S1 94.22(8) . . ?
N2 Ni1 S2 76.58(8) . . ?
N2 Ni1 N1 100.85(11) . . ?
C14 S1 Ni1 91.14(11) . . ?
C14 S1 C15 102.39(18) . . ?
C15 S1 Ni1 119.77(12) . . ?
C29 S2 Ni1 89.29(11) . . ?
C29 S2 C30 102.26(18) . . ?
C30 S2 Ni1 106.30(14) . . ?
Ni1 O3 Ho1 104.09(8) . . ?
C16 O3 Ho1 129.97(19) . . ?
C16 O3 Ni1 120.15(19) . . ?
C21 O4 Ho1 115.52(17) . . ?
C21 O4 C22 115.5(3) . . ?
C22 O4 Ho1 129.0(2) . . ?
Ni1 O1 Ho1 104.55(9) . . ?
C1 O1 Ho1 131.4(2) . . ?
C1 O1 Ni1 120.4(2) . . ?
C6 O2 Ho1 114.30(19) . . ?
C6 O2 C7 115.7(3) . . ?
C7 O2 Ho1 128.3(3) . . ?
N4 O10 Ho1 96.40(19) . . ?
N3 O5 Ho1 96.2(2) . . ?
N5 O13 Ho1 96.97(19) . . ?
N5 O11 Ho1 95.0(2) . . ?
N3 O7 Ho1 95.2(2) . . ?
N4 O8 Ho1 96.28(19) . . ?
C8 N1 Ni1 123.5(3) . . ?
C8 N1 C9 120.8(3) . . ?
C9 N1 Ni1 115.5(2) . . ?
C23 N2 Ni1 124.5(2) . . ?
C23 N2 C24 120.8(3) . . ?
C24 N2 Ni1 114.1(2) . . ?
O4 C21 C16 114.0(3) . . ?
C20 C21 O4 124.4(3) . . ?
C20 C21 C16 121.5(3) . . ?
O3 C16 C21 118.4(3) . . ?
O3 C16 C17 123.7(3) . . ?
C17 C16 C21 117.9(3) . . ?
O2 C6 C5 123.7(4) . . ?
O2 C6 C1 114.6(3) . . ?
C5 C6 C1 121.7(4) . . ?
O13 N5 Ho1 56.72(16) . . ?
O11 N5 Ho1 58.72(16) . . ?
O11 N5 O13 115.4(3) . . ?
O12 N5 Ho1 177.9(3) . . ?
O12 N5 O13 121.7(3) . . ?
O12 N5 O11 122.9(4) . . ?
O10 N4 Ho1 57.88(16) . . ?
O10 N4 O8 115.8(3) . . ?
O8 N4 Ho1 57.93(16) . . ?
O9 N4 Ho1 177.7(3) . . ?
O9 N4 O10 122.1(3) . . ?
O9 N4 O8 122.1(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
O1 C1 C6 117.9(3) . . ?
O1 C1 C2 123.9(3) . . ?
C2 C1 C6 118.1(3) . . ?
N2 C23 H23 117.4 . . ?
N2 C23 C17 125.2(3) . . ?
C17 C23 H23 117.4 . . ?
C16 C17 C23 124.1(3) . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 C23 116.5(3) . . ?
O5 N3 Ho1 57.80(18) . . ?
O5 N3 O7 116.4(3) . . ?
O7 N3 Ho1 58.60(19) . . ?
O6 N3 Ho1 179.2(4) . . ?
O6 N3 O5 122.0(4) . . ?
O6 N3 O7 121.6(4) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N1 C8 H8 117.3 . . ?
N1 C8 C2 125.4(3) . . ?
C2 C8 H8 117.3 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C28 C29 S2 121.7(3) . . ?
C24 C29 S2 118.1(2) . . ?
C24 C29 C28 120.2(4) . . ?
C9 C14 S1 115.4(3) . . ?
C13 C14 S1 124.4(3) . . ?
C13 C14 C9 120.1(3) . . ?
C14 C9 N1 115.8(3) . . ?
C10 C9 N1 124.2(3) . . ?
C10 C9 C14 119.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C24 N2 115.7(3) . . ?
C25 C24 N2 123.8(3) . . ?
C25 C24 C29 120.4(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C1 C2 C8 123.5(3) . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 C8 117.3(4) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_biswarup_0m_a_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2163627'
loop_
_audit_author_name
_audit_author_address
'Biswarup Dutta'
;IIT Kharagpur
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_biswarup_0m_a       
;
PROBLEM: Short Inter D...A Contact  O1W      ..O1W      .       1.45 Ang.
RESPONSE: This is due to disorder of O1W ;
;
# Added during the CSD deposition process: Wednesday 30 March 2022 06:37 PM
# end Validation Reply Form

_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Dy N5 Ni O13 S2, 0.5(O)'
_chemical_formula_sum            'C30 H28 Dy N5 Ni O13 S2, 0.5(O)'
_chemical_formula_weight         960.33
_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'
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'
S S 0.1246 0.1234 '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                   9.149(2)
_cell_length_b                   20.951(6)
_cell_length_c                   18.866(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.069(8)
_cell_angle_gamma                90
_cell_volume                     3614.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.965
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1336 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish-brown
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37922
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5213
_reflns_number_total             6415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.019
_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)+(0.0514P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C25(H25), C4(H4), C5(H5), C10(H10), C26(H26), C3(H3),
 C19(H19), C13(H13), C28(H28), C20(H20), C18(H18), C11(H11), C27(H27), C12(H12)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C)
;
_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
Dy1 Dy 0.41136(2) 0.25124(2) 0.51865(2) 0.04109(9) Uani 1 1 d . . . . .
Ni1 Ni 0.36828(5) 0.35867(2) 0.65244(2) 0.03749(13) Uani 1 1 d . . . . .
S1 S 0.11190(9) 0.39526(5) 0.61222(5) 0.0436(2) Uani 1 1 d . . . . .
S2 S 0.61503(10) 0.35972(6) 0.71925(6) 0.0526(3) Uani 1 1 d . . . . .
O3 O 0.3216(3) 0.26743(13) 0.63143(14) 0.0394(6) Uani 1 1 d . . . . .
O1 O 0.4640(3) 0.35306(14) 0.55912(14) 0.0445(6) Uani 1 1 d . . . . .
O4 O 0.1692(3) 0.18630(14) 0.55551(15) 0.0501(7) Uani 1 1 d . . . . .
O8 O 0.5488(3) 0.19116(17) 0.42986(16) 0.0624(9) Uani 1 1 d . . . . .
N2 N 0.3162(3) 0.34637(15) 0.75384(16) 0.0391(7) Uani 1 1 d . . . . .
O10 O 0.3168(3) 0.18173(18) 0.42215(17) 0.0664(9) Uani 1 1 d . . . . .
O2 O 0.6663(3) 0.30894(17) 0.47959(16) 0.0607(8) Uani 1 1 d . . . . .
O5 O 0.6278(3) 0.21978(19) 0.58741(18) 0.0662(9) Uani 1 1 d . . . . .
O13 O 0.1851(3) 0.30066(15) 0.47878(17) 0.0574(8) Uani 1 1 d . . . . .
O11 O 0.3672(3) 0.31809(17) 0.41298(16) 0.0640(9) Uani 1 1 d . . . . .
N4 N 0.4393(4) 0.1673(2) 0.3977(2) 0.0586(10) Uani 1 1 d . . . . .
O7 O 0.4643(3) 0.14760(17) 0.57334(19) 0.0694(9) Uani 1 1 d . . . . .
O9 O 0.4500(4) 0.1335(2) 0.3462(2) 0.0909(13) Uani 1 1 d . . . . .
N1 N 0.3770(3) 0.45481(16) 0.64717(17) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.5714(3) 0.3930(2) 0.5437(2) 0.0443(10) Uani 1 1 d . . . . .
C23 C 0.2395(4) 0.30008(19) 0.7764(2) 0.0432(9) Uani 1 1 d . . . . .
H23 H 0.226094 0.297841 0.824977 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3878(4) 0.3893(2) 0.8021(2) 0.0461(9) Uani 1 1 d . . . . .
C17 C 0.1732(4) 0.25173(17) 0.7332(2) 0.0393(9) Uani 1 1 d . . . . .
N5 N 0.2312(4) 0.3264(2) 0.4235(2) 0.0615(10) Uani 1 1 d . . . . .
C16 C 0.2120(4) 0.23865(17) 0.6631(2) 0.0360(8) Uani 1 1 d . . . . .
C21 C 0.1289(4) 0.19350(18) 0.6243(2) 0.0413(9) Uani 1 1 d . . . . .
N3 N 0.5877(4) 0.1641(3) 0.5987(2) 0.0784(13) Uani 1 1 d . . . . .
C2 C 0.6811(4) 0.3711(2) 0.4993(2) 0.0529(11) Uani 1 1 d . . . . .
C29 C 0.5353(4) 0.4009(2) 0.7900(2) 0.0490(10) Uani 1 1 d . . . . .
C7 C 0.4717(4) 0.4851(2) 0.6118(2) 0.0544(11) Uani 1 1 d . . . . .
H7 H 0.470358 0.529446 0.614106 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3199(5) 0.4216(2) 0.8556(2) 0.0622(12) Uani 1 1 d . . . . .
H25 H 0.222149 0.413787 0.864402 0.075 Uiso 1 1 calc R . . . .
C4 C 0.8005(5) 0.4725(3) 0.5044(3) 0.0791(18) Uani 1 1 d . . . . .
H4 H 0.876293 0.498907 0.490838 0.095 Uiso 1 1 calc R . . . .
O6 O 0.6640(5) 0.1253(3) 0.6310(4) 0.171(3) Uani 1 1 d . . . . .
C6 C 0.5806(4) 0.4559(2) 0.5686(2) 0.0497(10) Uani 1 1 d . . . . .
C15 C -0.0453(4) 0.3537(2) 0.6431(2) 0.0573(11) Uani 1 1 d . . . . .
H15A H -0.046633 0.311009 0.624494 0.086 Uiso 1 1 calc GR . . . .
H15B H -0.132559 0.375645 0.627238 0.086 Uiso 1 1 calc GR . . . .
H15C H -0.040650 0.352137 0.693957 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.2624(4) 0.4879(2) 0.6797(2) 0.0498(10) Uani 1 1 d . . . . .
O12 O 0.1534(4) 0.3563(2) 0.3832(2) 0.1032(14) Uani 1 1 d . . . . .
C5 C 0.6960(4) 0.4958(2) 0.5487(3) 0.0689(15) Uani 1 1 d . . . . .
H5 H 0.701888 0.537543 0.565288 0.083 Uiso 1 1 calc R . . . .
C10 C 0.2830(6) 0.5418(2) 0.7217(3) 0.0742(14) Uani 1 1 d . . . . .
H10 H 0.375797 0.559273 0.728671 0.089 Uiso 1 1 calc R . . . .
C26 C 0.3990(7) 0.4660(3) 0.8962(3) 0.0798(16) Uani 1 1 d . . . . .
H26 H 0.353848 0.487843 0.932370 0.096 Uiso 1 1 calc R . . . .
C3 C 0.7937(4) 0.4103(3) 0.4799(3) 0.0666(15) Uani 1 1 d . . . . .
H3 H 0.864942 0.394998 0.450311 0.080 Uiso 1 1 calc R . . . .
C19 C -0.0187(4) 0.1733(2) 0.7239(3) 0.0566(12) Uani 1 1 d . . . . .
H19 H -0.095287 0.151523 0.744104 0.068 Uiso 1 1 calc R . . . .
C13 C 0.0053(5) 0.4902(3) 0.7008(3) 0.0749(15) Uani 1 1 d . . . . .
H13 H -0.088400 0.473785 0.693437 0.090 Uiso 1 1 calc R . . . .
C14 C 0.1236(4) 0.4617(2) 0.6697(2) 0.0506(10) Uani 1 1 d . . . . .
C22 C 0.0773(6) 0.1462(3) 0.5124(3) 0.091(2) Uani 1 1 d . . . . .
H22A H 0.104142 0.149809 0.463816 0.137 Uiso 1 1 calc GR . . . .
H22B H -0.022725 0.159027 0.516544 0.137 Uiso 1 1 calc GR . . . .
H22C H 0.088609 0.102731 0.527692 0.137 Uiso 1 1 calc GR . . . .
C28 C 0.6108(5) 0.4453(2) 0.8306(3) 0.0683(13) Uani 1 1 d . . . . .
H28 H 0.708630 0.453598 0.822280 0.082 Uiso 1 1 calc R . . . .
C20 C 0.0140(4) 0.1612(2) 0.6541(2) 0.0513(10) Uani 1 1 d . . . . .
H20 H -0.040609 0.131737 0.627480 0.062 Uiso 1 1 calc R . . . .
C18 C 0.0587(4) 0.2162(2) 0.7630(2) 0.0519(11) Uani 1 1 d . . . . .
H18 H 0.036677 0.222666 0.810174 0.062 Uiso 1 1 calc R . . . .
C11 C 0.1648(7) 0.5690(3) 0.7528(4) 0.099(2) Uani 1 1 d . . . . .
H11 H 0.177402 0.605079 0.781053 0.119 Uiso 1 1 calc R . . . .
C27 C 0.5419(6) 0.4777(3) 0.8835(3) 0.0780(15) Uani 1 1 d . . . . .
H27 H 0.593456 0.507663 0.910772 0.094 Uiso 1 1 calc R . . . .
C30 C 0.6387(5) 0.2806(3) 0.7561(3) 0.0716(14) Uani 1 1 d . . . . .
H30A H 0.544930 0.263174 0.766626 0.107 Uiso 1 1 calc GR . . . .
H30B H 0.698555 0.283007 0.798915 0.107 Uiso 1 1 calc GR . . . .
H30C H 0.685220 0.253746 0.722475 0.107 Uiso 1 1 calc GR . . . .
C12 C 0.0285(7) 0.5430(3) 0.7424(4) 0.100(2) Uani 1 1 d . . . . .
H12 H -0.050469 0.561640 0.764217 0.120 Uiso 1 1 calc R . . . .
C8 C 0.7950(5) 0.2795(3) 0.4548(3) 0.0862(19) Uani 1 1 d . . . . .
H8A H 0.787359 0.234005 0.459972 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.878560 0.294612 0.482084 0.129 Uiso 1 1 calc GR . . . .
H8C H 0.805813 0.289874 0.405748 0.129 Uiso 1 1 calc GR . . . .
O1W O 0.4257(18) -0.0033(11) 0.4856(11) 0.233(11) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.333(2) . ?
Dy1 O1 2.311(3) . ?
Dy1 O4 2.712(3) . ?
Dy1 O8 2.475(3) . ?
Dy1 O10 2.464(3) . ?
Dy1 O2 2.751(3) . ?
Dy1 O5 2.419(3) . ?
Dy1 O13 2.411(3) . ?
Dy1 O11 2.458(3) . ?
Dy1 O7 2.445(3) . ?
Dy1 N5 2.865(4) . ?
Dy1 N3 2.836(4) . ?
Ni1 S1 2.5569(11) . ?
Ni1 S2 2.5456(12) . ?
Ni1 O3 1.995(3) . ?
Ni1 O1 1.998(2) . ?
Ni1 N2 2.005(3) . ?
Ni1 N1 2.018(3) . ?
S1 C15 1.796(4) . ?
S1 C14 1.765(4) . ?
S2 C29 1.769(4) . ?
S2 C30 1.807(6) . ?
O3 C16 1.331(4) . ?
O1 C1 1.331(4) . ?
O4 C21 1.371(4) . ?
O4 C22 1.423(5) . ?
O8 N4 1.256(5) . ?
N2 C23 1.279(5) . ?
N2 C24 1.422(5) . ?
O10 N4 1.265(4) . ?
O2 C2 1.360(6) . ?
O2 C8 1.423(5) . ?
O5 N3 1.244(6) . ?
O13 N5 1.261(5) . ?
O11 N5 1.279(4) . ?
N4 O9 1.209(5) . ?
O7 N3 1.258(5) . ?
N1 C7 1.281(5) . ?
N1 C9 1.416(5) . ?
C1 C2 1.408(6) . ?
C1 C6 1.400(6) . ?
C23 H23 0.9300 . ?
C23 C17 1.423(6) . ?
C24 C29 1.398(5) . ?
C24 C25 1.383(6) . ?
C17 C16 1.408(6) . ?
C17 C18 1.417(5) . ?
N5 O12 1.199(5) . ?
C16 C21 1.403(5) . ?
C21 C20 1.386(5) . ?
N3 O6 1.221(6) . ?
C2 C3 1.377(6) . ?
C29 C28 1.375(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.445(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C4 C3 1.383(8) . ?
C6 C5 1.408(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 C10 1.387(6) . ?
C9 C14 1.390(6) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.372(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(7) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.384(6) . ?
C19 C18 1.348(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(6) . ?
C13 C12 1.368(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.378(7) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(8) . ?
C27 H27 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1W O1W 1.45(4) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O4 61.41(8) . . ?
O3 Dy1 O8 153.58(11) . . ?
O3 Dy1 O10 129.36(9) . . ?
O3 Dy1 O2 120.67(9) . . ?
O3 Dy1 O5 81.88(10) . . ?
O3 Dy1 O13 84.01(10) . . ?
O3 Dy1 O11 127.15(10) . . ?
O3 Dy1 O7 79.35(11) . . ?
O3 Dy1 N5 106.15(11) . . ?
O3 Dy1 N3 79.62(12) . . ?
O1 Dy1 O3 68.92(9) . . ?
O1 Dy1 O4 122.75(8) . . ?
O1 Dy1 O8 126.04(10) . . ?
O1 Dy1 O10 148.57(11) . . ?
O1 Dy1 O2 60.94(9) . . ?
O1 Dy1 O5 85.27(12) . . ?
O1 Dy1 O13 82.70(10) . . ?
O1 Dy1 O11 76.59(11) . . ?
O1 Dy1 O7 130.14(12) . . ?
O1 Dy1 N5 78.93(11) . . ?
O1 Dy1 N3 108.10(13) . . ?
O4 Dy1 O2 175.96(9) . . ?
O4 Dy1 N5 88.83(11) . . ?
O4 Dy1 N3 89.70(11) . . ?
O8 Dy1 O4 110.99(10) . . ?
O8 Dy1 O2 65.53(10) . . ?
O8 Dy1 N5 98.64(12) . . ?
O8 Dy1 N3 74.93(13) . . ?
O10 Dy1 O4 67.94(9) . . ?
O10 Dy1 O8 51.14(9) . . ?
O10 Dy1 O2 109.90(10) . . ?
O10 Dy1 N5 71.52(12) . . ?
O10 Dy1 N3 101.01(14) . . ?
O2 Dy1 N5 93.71(11) . . ?
O2 Dy1 N3 87.38(11) . . ?
O5 Dy1 O4 112.73(10) . . ?
O5 Dy1 O8 78.36(11) . . ?
O5 Dy1 O10 119.61(12) . . ?
O5 Dy1 O2 65.03(10) . . ?
O5 Dy1 O11 134.23(11) . . ?
O5 Dy1 O7 52.11(11) . . ?
O5 Dy1 N5 157.99(12) . . ?
O5 Dy1 N3 25.86(12) . . ?
O13 Dy1 O4 66.11(10) . . ?
O13 Dy1 O8 117.32(10) . . ?
O13 Dy1 O10 75.44(11) . . ?
O13 Dy1 O2 117.03(10) . . ?
O13 Dy1 O5 164.03(12) . . ?
O13 Dy1 O11 52.26(10) . . ?
O13 Dy1 O7 131.92(10) . . ?
O13 Dy1 N5 25.86(10) . . ?
O13 Dy1 N3 155.27(11) . . ?
O11 Dy1 O4 112.45(10) . . ?
O11 Dy1 O8 79.25(11) . . ?
O11 Dy1 O10 72.21(13) . . ?
O11 Dy1 O2 69.42(10) . . ?
O11 Dy1 N5 26.41(10) . . ?
O11 Dy1 N3 150.78(11) . . ?
O7 Dy1 O4 66.28(10) . . ?
O7 Dy1 O8 74.69(12) . . ?
O7 Dy1 O10 81.13(12) . . ?
O7 Dy1 O2 110.25(10) . . ?
O7 Dy1 O11 150.76(12) . . ?
O7 Dy1 N5 148.59(11) . . ?
O7 Dy1 N3 26.25(12) . . ?
N3 Dy1 N5 172.37(13) . . ?
S1 Ni1 Dy1 96.16(3) . . ?
S2 Ni1 Dy1 104.34(3) . . ?
S2 Ni1 S1 158.76(4) . . ?
O3 Ni1 Dy1 41.52(7) . . ?
O3 Ni1 S1 92.34(8) . . ?
O3 Ni1 S2 106.63(8) . . ?
O3 Ni1 O1 82.29(10) . . ?
O3 Ni1 N2 90.56(12) . . ?
O3 Ni1 N1 162.71(12) . . ?
O1 Ni1 Dy1 40.89(8) . . ?
O1 Ni1 S1 100.53(8) . . ?
O1 Ni1 S2 91.59(8) . . ?
O1 Ni1 N2 163.78(12) . . ?
O1 Ni1 N1 89.77(13) . . ?
N2 Ni1 Dy1 131.16(9) . . ?
N2 Ni1 S1 94.27(9) . . ?
N2 Ni1 S2 76.46(9) . . ?
N2 Ni1 N1 100.75(13) . . ?
N1 Ni1 Dy1 127.99(10) . . ?
N1 Ni1 S1 73.96(9) . . ?
N1 Ni1 S2 88.85(9) . . ?
C15 S1 Ni1 119.68(15) . . ?
C14 S1 Ni1 91.11(13) . . ?
C14 S1 C15 102.4(2) . . ?
C29 S2 Ni1 89.74(13) . . ?
C29 S2 C30 101.8(2) . . ?
C30 S2 Ni1 105.94(17) . . ?
Ni1 O3 Dy1 103.93(10) . . ?
C16 O3 Dy1 129.8(2) . . ?
C16 O3 Ni1 120.3(2) . . ?
Ni1 O1 Dy1 104.64(10) . . ?
C1 O1 Dy1 130.9(2) . . ?
C1 O1 Ni1 120.4(3) . . ?
C21 O4 Dy1 115.9(2) . . ?
C21 O4 C22 115.7(3) . . ?
C22 O4 Dy1 128.4(3) . . ?
N4 O8 Dy1 96.5(2) . . ?
C23 N2 Ni1 124.6(3) . . ?
C23 N2 C24 120.8(3) . . ?
C24 N2 Ni1 114.1(2) . . ?
N4 O10 Dy1 96.8(2) . . ?
C2 O2 Dy1 115.2(2) . . ?
C2 O2 C8 115.4(4) . . ?
C8 O2 Dy1 128.1(3) . . ?
N3 O5 Dy1 96.1(3) . . ?
N5 O13 Dy1 97.6(2) . . ?
N5 O11 Dy1 94.8(2) . . ?
O8 N4 Dy1 57.97(19) . . ?
O8 N4 O10 115.5(3) . . ?
O10 N4 Dy1 57.5(2) . . ?
O9 N4 Dy1 178.4(4) . . ?
O9 N4 O8 122.4(3) . . ?
O9 N4 O10 122.1(4) . . ?
N3 O7 Dy1 94.5(3) . . ?
C7 N1 Ni1 123.3(3) . . ?
C7 N1 C9 120.6(4) . . ?
C9 N1 Ni1 115.9(2) . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 C6 123.7(3) . . ?
C6 C1 C2 118.1(3) . . ?
N2 C23 H23 117.4 . . ?
N2 C23 C17 125.2(4) . . ?
C17 C23 H23 117.4 . . ?
C29 C24 N2 115.6(3) . . ?
C25 C24 N2 124.6(4) . . ?
C25 C24 C29 119.7(4) . . ?
C16 C17 C23 124.1(3) . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 C23 116.9(4) . . ?
O13 N5 Dy1 56.5(2) . . ?
O13 N5 O11 115.3(4) . . ?
O11 N5 Dy1 58.8(2) . . ?
O12 N5 Dy1 178.1(4) . . ?
O12 N5 O13 122.6(4) . . ?
O12 N5 O11 122.1(4) . . ?
O3 C16 C17 123.6(3) . . ?
O3 C16 C21 118.3(3) . . ?
C21 C16 C17 118.1(3) . . ?
O4 C21 C16 114.2(3) . . ?
O4 C21 C20 124.3(4) . . ?
C20 C21 C16 121.5(4) . . ?
O5 N3 Dy1 58.0(2) . . ?
O5 N3 O7 117.3(4) . . ?
O7 N3 Dy1 59.3(2) . . ?
O6 N3 Dy1 177.7(5) . . ?
O6 N3 O5 122.9(5) . . ?
O6 N3 O7 119.8(5) . . ?
O2 C2 C1 114.1(3) . . ?
O2 C2 C3 124.5(4) . . ?
C3 C2 C1 121.3(5) . . ?
C24 C29 S2 117.6(3) . . ?
C28 C29 S2 122.5(3) . . ?
C28 C29 C24 119.8(4) . . ?
N1 C7 H7 117.4 . . ?
N1 C7 C6 125.3(4) . . ?
C6 C7 H7 117.4 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C1 C6 C7 123.6(3) . . ?
C1 C6 C5 120.4(4) . . ?
C5 C6 C7 116.0(4) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 N1 124.0(4) . . ?
C10 C9 C14 120.3(4) . . ?
C14 C9 N1 115.7(4) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C9 C14 S1 115.5(3) . . ?
C13 C14 S1 124.7(4) . . ?
C13 C14 C9 119.7(4) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
