# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_tm_t7_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2176941'
loop_
_audit_author_name
_audit_author_address
'Dr. Tithi Maity'
;Assistant Professor
India
;
_audit_update_record             
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 Co2 N6 Ni2 O12 S2'
_chemical_formula_weight         1206.37

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   11.967(3)
_cell_length_b                   20.063(4)
_cell_length_c                   23.560(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5656.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18544
_cell_measurement_theta_min      2.162
_cell_measurement_theta_max      26.225

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            52938
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         26.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5662
_reflns_number_gt                3745
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0250P)²+5.0871P] 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         5662
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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
Ni1 Ni 0.30666(3) 0.67653(2) 0.61365(2) 0.04568(12) Uani 1 1 d . . . A 1
Co1 Co 0.38260(5) 0.77471(2) 0.52047(2) 0.06465(16) Uani 1 1 d . . . A 1
C1 C 0.5407(4) 0.9267(2) 0.54991(18) 0.0930(14) Uani 1 1 d . . . A 1
H1A H 0.537929 0.962988 0.576397 0.140 Uiso 1 1 calc R U . A 1
H1B H 0.507306 0.940154 0.514692 0.140 Uiso 1 1 calc R U . A 1
H1C H 0.617177 0.914260 0.543450 0.140 Uiso 1 1 calc R U . A 1
O2 O 0.4810(2) 0.87101(11) 0.57250(10) 0.0637(6) Uani 1 1 d . . . A 1
C3 C 0.5097(3) 0.84791(17) 0.62525(14) 0.0538(8) Uani 1 1 d . . . A 1
C4 C 0.5963(3) 0.8728(2) 0.65802(17) 0.0717(10) Uani 1 1 d . . . A 1
H4 H 0.638572 0.908719 0.645231 0.086 Uiso 1 1 calc R U . A 1
C5 C 0.6193(3) 0.8436(2) 0.71025(18) 0.0807(12) Uani 1 1 d . . . A 1
H5 H 0.677850 0.859745 0.732264 0.097 Uiso 1 1 calc R U . A 1
C6 C 0.5564(3) 0.79134(19) 0.72950(15) 0.0676(10) Uani 1 1 d . . . A 1
H6 H 0.573027 0.772194 0.764445 0.081 Uiso 1 1 calc R U . A 1
C7 C 0.4666(3) 0.76602(16) 0.69707(13) 0.0515(8) Uani 1 1 d . . . A 1
C8 C 0.4422(3) 0.79514(15) 0.64440(13) 0.0474(7) Uani 1 1 d . . . A 1
O9 O 0.35483(17) 0.77574(9) 0.61111(8) 0.0454(5) Uani 1 1 d . . . A 1
C10 C 0.4024(3) 0.71228(16) 0.72247(13) 0.0525(8) Uani 1 1 d . . . A 1
H10 H 0.418022 0.703168 0.760353 0.063 Uiso 1 1 calc R U . A 1
N11 N 0.3272(2) 0.67588(12) 0.69951(10) 0.0475(6) Uani 1 1 d . . . A 1
C12 C 0.2705(3) 0.62760(15) 0.73664(13) 0.0553(8) Uani 1 1 d . . . A 1
H12A H 0.192854 0.640794 0.740444 0.066 Uiso 1 1 calc R U . A 1
H12B H 0.304142 0.629922 0.774042 0.066 Uiso 1 1 calc R U . A 1
C13 C 0.2744(3) 0.55540(16) 0.71639(13) 0.0542(8) Uani 1 1 d . . . A 1
C14 C 0.3955(3) 0.53166(18) 0.70865(15) 0.0685(10) Uani 1 1 d . . . A 1
H14A H 0.395733 0.485722 0.697261 0.103 Uiso 1 1 calc R U . A 1
H14B H 0.435115 0.536302 0.743867 0.103 Uiso 1 1 calc R U . A 1
H14C H 0.431345 0.558136 0.680007 0.103 Uiso 1 1 calc R U . A 1
C15 C 0.2149(3) 0.51330(18) 0.76251(15) 0.0741(11) Uani 1 1 d . . . A 1
H15A H 0.140642 0.530117 0.768311 0.111 Uiso 1 1 calc R U . A 1
H15B H 0.256080 0.516041 0.797396 0.111 Uiso 1 1 calc R U . A 1
H15C H 0.211058 0.467670 0.750408 0.111 Uiso 1 1 calc R U . A 1
C16 C 0.2070(3) 0.54645(16) 0.66149(13) 0.0578(9) Uani 1 1 d . . . A 1
H16A H 0.201411 0.499213 0.653194 0.069 Uiso 1 1 calc R U . A 1
H16B H 0.131890 0.563106 0.667643 0.069 Uiso 1 1 calc R U . A 1
N17 N 0.2550(2) 0.58050(13) 0.61182(10) 0.0504(6) Uani 1 1 d . . . A 1
C18 C 0.2711(3) 0.54421(17) 0.56821(14) 0.0617(9) Uani 1 1 d . . . A 1
H18 H 0.252447 0.499401 0.571720 0.074 Uiso 1 1 calc R U . A 1
C19 C 0.3155(3) 0.56511(18) 0.51341(14) 0.0628(9) Uani 1 1 d . . . A 1
C20 C 0.3519(4) 0.5133(2) 0.47773(17) 0.0853(13) Uani 1 1 d . . . A 1
H20 H 0.345206 0.469333 0.489884 0.102 Uiso 1 1 calc R U . A 1
C21 C 0.3967(4) 0.5261(3) 0.4258(2) 0.1076(17) Uani 1 1 d . . . A 1
H21 H 0.420849 0.491231 0.402807 0.129 Uiso 1 1 calc R U . A 1
C22 C 0.4060(5) 0.5902(3) 0.40765(19) 0.120(2) Uani 1 1 d . . . A 1
H22 H 0.437956 0.599265 0.372502 0.145 Uiso 1 1 calc R U . A 1
C23 C 0.3681(5) 0.6421(2) 0.44137(16) 0.0995(17) Uani 1 1 d . . . A 1
C24 C 0.3232(3) 0.63078(18) 0.49515(13) 0.0620(9) Uani 1 1 d . . . A 1
O25 O 0.28824(19) 0.68419(10) 0.52648(8) 0.0553(6) Uani 1 1 d . . . A 1
C28 C 0.6657(4) 0.6626(2) 0.5836(3) 0.1172(19) Uani 1 1 d . . . A 1
H28A H 0.695316 0.691608 0.612340 0.176 Uiso 1 1 calc R U . A 1
H28B H 0.708773 0.667318 0.549468 0.176 Uiso 1 1 calc R U . A 1
H28C H 0.669524 0.617283 0.596527 0.176 Uiso 1 1 calc R U . A 1
C29 C 0.5453(3) 0.68094(19) 0.57184(18) 0.0682(10) Uani 1 1 d . . . A 1
O30 O 0.5290(2) 0.72545(13) 0.53442(11) 0.0776(8) Uani 1 1 d . . . A 1
O31 O 0.4727(2) 0.65194(12) 0.60125(9) 0.0602(6) Uani 1 1 d . . . A 1
N32 N 0.4184(3) 0.83961(17) 0.45857(13) 0.0797(10) Uani 1 1 d . . . A 1
C33 C 0.4451(3) 0.8694(2) 0.41941(15) 0.0724(11) Uani 1 1 d . . . A 1
S34 S 0.48405(14) 0.90984(8) 0.36300(5) 0.1214(6) Uani 1 1 d . . . A 1
O26 O 0.4027(7) 0.7021(5) 0.4298(4) 0.084(3) Uani 0.5171 1 d . . P A 1
O26' O 0.3392(7) 0.7148(5) 0.4242(4) 0.078(3) Uani 0.4829 1 d . . P B 2
C27 C 0.3509(11) 0.7330(6) 0.3665(3) 0.131(5) Uani 0.5043 1 d . . P A 1
H27A H 0.369969 0.703152 0.336177 0.197 Uiso 0.5043 1 calc R U P A 1
H27B H 0.382893 0.776031 0.359262 0.197 Uiso 0.5043 1 calc R U P A 1
H27C H 0.271110 0.736931 0.369022 0.197 Uiso 0.5043 1 calc R U P A 1
C27' C 0.4612(14) 0.7137(6) 0.3762(5) 0.156(7) Uani 0.4957 1 d . . P B 2
H27D H 0.452364 0.678695 0.348808 0.234 Uiso 0.4957 1 calc R U P B 2
H27E H 0.527889 0.706170 0.397885 0.234 Uiso 0.4957 1 calc R U P B 2
H27F H 0.466667 0.755776 0.356945 0.234 Uiso 0.4957 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N17 2.024(3) . ?
Ni1 N11 2.038(2) . ?
Ni1 O31 2.068(2) . ?
Ni1 O25 2.0713(19) . ?
Ni1 O9 2.073(2) . ?
Ni1 O9 2.158(2) 2_565 ?
Co1 N32 2.001(3) . ?
Co1 O30 2.038(3) . ?
Co1 O25 2.143(2) . ?
Co1 O9 2.1614(19) . ?
Co1 O25 2.209(2) 2_565 ?
C1 O2 1.429(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C3 1.370(4) . ?
C3 C4 1.386(5) . ?
C3 C8 1.406(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(4) . ?
C7 C10 1.453(4) . ?
C8 O9 1.364(3) . ?
C10 N11 1.279(4) . ?
C10 H10 0.9300 . ?
N11 C12 1.471(4) . ?
C12 C13 1.526(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.534(4) . ?
C13 C14 1.537(4) . ?
C13 C15 1.549(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N17 1.471(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N17 C18 1.274(4) . ?
C18 C19 1.458(5) . ?
C18 H18 0.9300 . ?
C19 C24 1.389(5) . ?
C19 C20 1.407(5) . ?
C20 C21 1.361(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 O26 1.303(11) . ?
C23 C24 1.395(5) . ?
C24 O25 1.367(4) . ?
C28 C29 1.513(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O31 1.255(4) . ?
C29 O30 1.270(5) . ?
N32 C33 1.144(4) . ?
C33 S34 1.626(4) . ?
O26 C27 1.728(13) . ?
O26' C27' 1.847(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N17 Ni1 N11 92.98(10) . . ?
N17 Ni1 O31 93.64(10) . . ?
N11 Ni1 O31 91.32(10) . . ?
N17 Ni1 O25 90.97(9) . . ?
N11 Ni1 O25 176.02(9) . . ?
O31 Ni1 O25 88.84(9) . . ?
N17 Ni1 O9 176.68(9) . . ?
N11 Ni1 O9 90.07(9) . . ?
O31 Ni1 O9 87.59(9) . . ?
O25 Ni1 O9 85.97(8) . . ?
N17 Ni1 O9 98.51(9) . 2_565 ?
N11 Ni1 O9 97.95(9) . 2_565 ?
O31 Ni1 O9 164.27(9) . 2_565 ?
O25 Ni1 O9 81.04(8) . 2_565 ?
O9 Ni1 O9 79.75(8) . 2_565 ?
N32 Co1 O30 104.42(13) . . ?
N32 Co1 O25 135.42(11) . . ?
O30 Co1 O25 91.79(10) . . ?
N32 Co1 O9 138.30(11) . . ?
O30 Co1 O9 88.70(9) . . ?
O25 Co1 O9 82.06(7) . . ?
N32 Co1 O25 90.11(12) . 2_565 ?
O30 Co1 O25 165.06(9) . 2_565 ?
O25 Co1 O25 79.89(9) . 2_565 ?
O9 Co1 O25 77.92(7) . 2_565 ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 O2 C1 118.5(3) . . ?
O2 C3 C4 124.8(3) . . ?
O2 C3 C8 113.7(3) . . ?
C4 C3 C8 121.5(3) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C10 124.3(3) . . ?
C6 C7 C10 116.5(3) . . ?
O9 C8 C7 123.3(3) . . ?
O9 C8 C3 118.1(3) . . ?
C7 C8 C3 118.6(3) . . ?
C8 O9 Ni1 118.07(18) . . ?
C8 O9 Ni1 122.97(17) . 2_565 ?
Ni1 O9 Ni1 100.15(8) . 2_565 ?
C8 O9 Co1 116.94(18) . . ?
Ni1 O9 Co1 93.56(7) . . ?
Ni1 O9 Co1 99.75(8) 2_565 . ?
N11 C10 C7 128.4(3) . . ?
N11 C10 H10 115.8 . . ?
C7 C10 H10 115.8 . . ?
C10 N11 C12 116.7(3) . . ?
C10 N11 Ni1 120.1(2) . . ?
C12 N11 Ni1 122.6(2) . . ?
N11 C12 C13 115.2(3) . . ?
N11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C16 111.0(3) . . ?
C12 C13 C14 111.1(3) . . ?
C16 C13 C14 111.1(3) . . ?
C12 C13 C15 106.5(3) . . ?
C16 C13 C15 106.6(3) . . ?
C14 C13 C15 110.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N17 C16 C13 114.3(3) . . ?
N17 C16 H16A 108.7 . . ?
C13 C16 H16A 108.7 . . ?
N17 C16 H16B 108.7 . . ?
C13 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 N17 C16 115.8(3) . . ?
C18 N17 Ni1 121.0(2) . . ?
C16 N17 Ni1 123.0(2) . . ?
N17 C18 C19 127.2(3) . . ?
N17 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
C24 C19 C20 119.7(4) . . ?
C24 C19 C18 124.8(3) . . ?
C20 C19 C18 115.4(3) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
O26 C23 C22 118.0(6) . . ?
O26 C23 C24 117.6(5) . . ?
C22 C23 C24 121.7(4) . . ?
O25 C24 C19 123.8(3) . . ?
O25 C24 C23 118.8(3) . . ?
C19 C24 C23 117.4(3) . . ?
C24 O25 Ni1 116.4(2) . . ?
C24 O25 Co1 117.9(2) . . ?
Ni1 O25 Co1 94.15(8) . . ?
C24 O25 Co1 122.8(2) . 2_565 ?
Ni1 O25 Co1 100.94(9) . 2_565 ?
Co1 O25 Co1 99.62(9) . 2_565 ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O31 C29 O30 127.1(4) . . ?
O31 C29 C28 116.5(4) . . ?
O30 C29 C28 116.4(4) . . ?
C29 O30 Co1 125.8(2) . . ?
C29 O31 Ni1 129.3(3) . . ?
C33 N32 Co1 170.6(3) . . ?
N32 C33 S34 178.5(4) . . ?
C23 O26 C27 113.5(8) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O26' C27' H27D 109.5 . . ?
O26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
O26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O2 C3 C4 -2.7(5) . . . . ?
C1 O2 C3 C8 177.2(3) . . . . ?
O2 C3 C4 C5 -178.0(3) . . . . ?
C8 C3 C4 C5 2.1(5) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C5 C6 C7 C10 -177.5(3) . . . . ?
C6 C7 C8 O9 -177.5(3) . . . . ?
C10 C7 C8 O9 -0.2(5) . . . . ?
C6 C7 C8 C3 1.2(5) . . . . ?
C10 C7 C8 C3 178.6(3) . . . . ?
O2 C3 C8 O9 -3.4(4) . . . . ?
C4 C3 C8 O9 176.5(3) . . . . ?
O2 C3 C8 C7 177.8(3) . . . . ?
C4 C3 C8 C7 -2.3(5) . . . . ?
C7 C8 O9 Ni1 -31.8(4) . . . . ?
C3 C8 O9 Ni1 149.5(2) . . . . ?
C7 C8 O9 Ni1 93.9(3) . . . 2_565 ?
C3 C8 O9 Ni1 -84.8(3) . . . 2_565 ?
C7 C8 O9 Co1 -142.3(2) . . . . ?
C3 C8 O9 Co1 39.0(3) . . . . ?
C8 C7 C10 N11 11.9(5) . . . . ?
C6 C7 C10 N11 -170.7(3) . . . . ?
C7 C10 N11 C12 -176.2(3) . . . . ?
C7 C10 N11 Ni1 12.7(5) . . . . ?
C10 N11 C12 C13 -124.8(3) . . . . ?
Ni1 N11 C12 C13 46.0(4) . . . . ?
N11 C12 C13 C16 -66.7(4) . . . . ?
N11 C12 C13 C14 57.4(4) . . . . ?
N11 C12 C13 C15 177.6(3) . . . . ?
C12 C13 C16 N17 67.3(4) . . . . ?
C14 C13 C16 N17 -56.8(4) . . . . ?
C15 C13 C16 N17 -177.0(3) . . . . ?
C13 C16 N17 C18 126.5(3) . . . . ?
C13 C16 N17 Ni1 -47.8(4) . . . . ?
C16 N17 C18 C19 178.9(3) . . . . ?
Ni1 N17 C18 C19 -6.6(5) . . . . ?
N17 C18 C19 C24 -16.1(6) . . . . ?
N17 C18 C19 C20 164.2(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C18 C19 C20 C21 -179.0(4) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 O26 163.2(7) . . . . ?
C21 C22 C23 C24 2.2(9) . . . . ?
C20 C19 C24 O25 178.9(3) . . . . ?
C18 C19 C24 O25 -0.9(6) . . . . ?
C20 C19 C24 C23 -0.3(6) . . . . ?
C18 C19 C24 C23 179.9(4) . . . . ?
O26 C23 C24 O25 18.3(8) . . . . ?
C22 C23 C24 O25 179.4(5) . . . . ?
O26 C23 C24 C19 -162.4(6) . . . . ?
C22 C23 C24 C19 -1.4(7) . . . . ?
C19 C24 O25 Ni1 33.9(4) . . . . ?
C23 C24 O25 Ni1 -146.9(3) . . . . ?
C19 C24 O25 Co1 144.6(3) . . . . ?
C23 C24 O25 Co1 -36.2(4) . . . . ?
C19 C24 O25 Co1 -91.0(4) . . . 2_565 ?
C23 C24 O25 Co1 88.2(4) . . . 2_565 ?
O31 C29 O30 Co1 11.3(5) . . . . ?
C28 C29 O30 Co1 -166.4(3) . . . . ?
O30 C29 O31 Ni1 -14.1(5) . . . . ?
C28 C29 O31 Ni1 163.7(3) . . . . ?
C22 C23 O26 C27 68.6(9) . . . . ?
C24 C23 O26 C27 -129.6(7) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_f62_0m
_database_code_depnum_ccdc_archive 'CCDC 2176942'
loop_
_audit_author_name
_audit_author_address
'Dr. Tithi Maity'
;Assistant Professor
India
;
_audit_update_record             
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_sum            'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_weight         1081.43
_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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3701(11)
_cell_length_b                   11.5248(11)
_cell_length_c                   21.086(2)
_cell_angle_alpha                93.6113(13)
_cell_angle_beta                 96.2193(13)
_cell_angle_gamma                112.9540(13)
_cell_volume                     2512.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    700
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.559
_cell_measurement_theta_min      1.956
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.559
_diffrn_reflns_theta_max         24.559
_diffrn_reflns_theta_min         1.956
_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  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5556
_reflns_number_total             8407
_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       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.031
_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)+(0.0456P)²+0.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61A-C60B \\sim C60A-C61B
 with sigma of 0.02
3. Others
 Fixed Sof: C60A(0.4) H60A(0.4) H60B(0.4) C60B(0.6) H60C(0.6) H60D(0.6)
 C61A(0.52045) H61A(0.52045) H61B(0.52045) H61C(0.52045) C61B(0.47955)
 H61D(0.47955) H61E(0.47955) H61F(0.47955)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C17(H17A,H17B), C28(H28A,H28B), C34(H34A,H34B),
 C45(H45A,H45B), C49(H49A,H49B), C60A(H60A,H60B), C60B(H60C,H60D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C19(H19), C21(H21), C22(H22), C23(H23),
 C37(H37), C38(H38), C39(H39), C43(H43), C51(H51), C53(H53), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F)
;
_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
C41 C 1.0109(4) 0.7175(3) 0.37826(18) 0.0399(9) Uani 1 1 d . . . . .
C1 C 0.5520(6) 0.5153(7) 0.1887(4) 0.130(2) Uani 1 1 d . . . . .
H1A H 0.557896 0.600885 0.190724 0.195 Uiso 1 1 calc R U . . .
H1B H 0.469462 0.458929 0.165822 0.195 Uiso 1 1 calc R U . . .
H1C H 0.619198 0.508650 0.166764 0.195 Uiso 1 1 calc R U . . .
Ni1 Ni 0.85906(5) 0.43491(4) 0.34809(2) 0.04109(15) Uani 1 1 d . . . . .
Ni2 Ni 0.93276(5) 0.85488(4) 0.15790(2) 0.04345(15) Uani 1 1 d . . . . .
Mn1 Mn 0.93507(5) 0.61327(5) 0.23234(3) 0.03987(16) Uani 1 1 d . . . . .
C2 C 0.5658(6) 0.4819(6) 0.2518(3) 0.0982(18) Uani 1 1 d . . . . .
H2A H 0.553185 0.393484 0.249487 0.118 Uiso 1 1 calc R U . . .
H2B H 0.499528 0.491723 0.274245 0.118 Uiso 1 1 calc R U . . .
O3 O 0.6918(3) 0.5595(3) 0.28776(14) 0.0609(8) Uani 1 1 d . . . . .
C4 C 0.7153(4) 0.6850(4) 0.30669(19) 0.0513(11) Uani 1 1 d . . . . .
C5 C 0.6691(4) 0.7150(5) 0.3597(2) 0.0690(13) Uani 1 1 d . . . . .
H5 H 0.617430 0.650945 0.381493 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6988(5) 0.8405(5) 0.3810(2) 0.0811(16) Uani 1 1 d . . . . .
H6 H 0.667403 0.861276 0.416984 0.097 Uiso 1 1 calc R U . . .
C7 C 0.7751(5) 0.9338(5) 0.3484(2) 0.0726(14) Uani 1 1 d . . . . .
H7 H 0.796015 1.018122 0.363343 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8224(4) 0.9065(4) 0.29360(19) 0.0509(11) Uani 1 1 d . . . . .
C9 C 0.7959(4) 0.7788(4) 0.27259(18) 0.0452(10) Uani 1 1 d . . . . .
O10 O 0.8445(2) 0.7451(2) 0.22400(12) 0.0449(7) Uani 1 1 d . . . . .
C11 C 0.8863(4) 1.0113(4) 0.2586(2) 0.0556(11) Uani 1 1 d . . . . .
H11 H 0.899064 1.090791 0.278143 0.067 Uiso 1 1 calc R U . . .
N12 N 0.9283(3) 1.0110(3) 0.20421(16) 0.0490(9) Uani 1 1 d . . . . .
C13 C 0.9589(5) 1.1293(4) 0.1737(2) 0.0643(13) Uani 1 1 d . . . . .
H13A H 0.977361 1.198119 0.207263 0.077 Uiso 1 1 calc R U . . .
H13B H 0.881962 1.121699 0.145831 0.077 Uiso 1 1 calc R U . . .
C14 C 1.0703(5) 1.1678(4) 0.1345(2) 0.0580(12) Uani 1 1 d . . . . .
C15 C 1.0690(5) 1.2839(4) 0.1015(2) 0.0824(16) Uani 1 1 d . . . . .
H15A H 1.069613 1.347656 0.133249 0.124 Uiso 1 1 calc R U . . .
H15B H 0.992681 1.257985 0.070462 0.124 Uiso 1 1 calc R U . . .
H15C H 1.143992 1.317809 0.080412 0.124 Uiso 1 1 calc R U . . .
C16 C 1.1991(5) 1.2011(4) 0.1756(2) 0.0716(14) Uani 1 1 d . . . . .
H16A H 1.216939 1.273444 0.206059 0.107 Uiso 1 1 calc R U . . .
H16B H 1.265797 1.220478 0.148768 0.107 Uiso 1 1 calc R U . . .
H16C H 1.196388 1.130374 0.198093 0.107 Uiso 1 1 calc R U . . .
C17 C 1.0470(4) 1.0647(4) 0.0789(2) 0.0584(12) Uani 1 1 d . . . . .
H17A H 0.960548 1.039534 0.055998 0.070 Uiso 1 1 calc R U . . .
H17B H 1.107648 1.099451 0.049136 0.070 Uiso 1 1 calc R U . . .
N18 N 1.0616(3) 0.9525(3) 0.10144(14) 0.0477(8) Uani 1 1 d . . . . .
C19 C 1.1549(4) 0.9283(3) 0.08336(18) 0.0495(11) Uani 1 1 d . . . . .
H19 H 1.201129 0.978938 0.054421 0.059 Uiso 1 1 calc R U . . .
C20 C 1.1951(4) 0.8297(3) 0.10358(18) 0.0432(10) Uani 1 1 d . . . . .
C21 C 1.3113(4) 0.8310(4) 0.0857(2) 0.0566(12) Uani 1 1 d . . . . .
H21 H 1.353972 0.888044 0.058201 0.068 Uiso 1 1 calc R U . . .
C22 C 1.3624(4) 0.7494(5) 0.1083(2) 0.0670(13) Uani 1 1 d . . . . .
H22 H 1.438089 0.749779 0.095204 0.080 Uiso 1 1 calc R U . . .
C23 C 1.3019(4) 0.6668(4) 0.1503(2) 0.0625(12) Uani 1 1 d . . . . .
H23 H 1.338019 0.612774 0.166242 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1884(4) 0.6633(4) 0.16894(19) 0.0452(10) Uani 1 1 d . . . . .
C25 C 1.1300(4) 0.7422(3) 0.14436(17) 0.0403(9) Uani 1 1 d . . . . .
O26 O 1.0184(2) 0.7324(2) 0.16215(11) 0.0411(6) Uani 1 1 d . . . . .
O27 O 1.1196(2) 0.5858(2) 0.21119(13) 0.0498(7) Uani 1 1 d . . . . .
C28 C 1.1831(4) 0.5269(4) 0.2535(2) 0.0589(12) Uani 1 1 d . . . . .
H28A H 1.226654 0.486883 0.228449 0.071 Uiso 1 1 calc R U . . .
H28B H 1.118371 0.461031 0.272338 0.071 Uiso 1 1 calc R U . . .
C29 C 1.2795(5) 0.6193(5) 0.3063(2) 0.0808(15) Uani 1 1 d . . . . .
H29A H 1.347309 0.681317 0.288112 0.121 Uiso 1 1 calc R U . . .
H29B H 1.315462 0.574743 0.334064 0.121 Uiso 1 1 calc R U . . .
H29C H 1.237559 0.660924 0.330657 0.121 Uiso 1 1 calc R U . . .
N30 N 0.7823(4) 0.8140(3) 0.09151(18) 0.0660(11) Uani 1 1 d . . . . .
C31 C 0.7064(4) 0.8075(4) 0.0486(2) 0.0593(12) Uani 1 1 d . . . . .
S32 S 0.60101(13) 0.80005(16) -0.01131(6) 0.0918(5) Uani 1 1 d . . . . .
C33 C 1.3395(5) 0.9812(5) 0.2951(3) 0.0998(19) Uani 1 1 d . . . . .
H33A H 1.359981 0.987499 0.340861 0.150 Uiso 1 1 calc R U . . .
H33B H 1.386907 1.061375 0.280477 0.150 Uiso 1 1 calc R U . . .
H33C H 1.362374 0.917255 0.275194 0.150 Uiso 1 1 calc R U . . .
C34 C 1.1982(4) 0.9464(4) 0.2774(2) 0.0622(12) Uani 1 1 d . . . . .
H34A H 1.176278 1.013495 0.295611 0.075 Uiso 1 1 calc R U . . .
H34B H 1.177626 0.938829 0.231067 0.075 Uiso 1 1 calc R U . . .
O35 O 1.1222(3) 0.8296(2) 0.29991(12) 0.0520(7) Uani 1 1 d . . . . .
C36 C 1.0958(4) 0.8344(4) 0.36172(18) 0.0444(10) Uani 1 1 d . . . . .
C37 C 1.1431(4) 0.9429(4) 0.4047(2) 0.0605(12) Uani 1 1 d . . . . .
H37 H 1.199935 1.018847 0.393004 0.073 Uiso 1 1 calc R U . . .
C38 C 1.1061(5) 0.9386(5) 0.4652(2) 0.0761(15) Uani 1 1 d . . . . .
H38 H 1.138289 1.011783 0.494169 0.091 Uiso 1 1 calc R U . . .
C39 C 1.0231(5) 0.8282(4) 0.4822(2) 0.0676(13) Uani 1 1 d . . . . .
H39 H 0.997673 0.827073 0.522731 0.081 Uiso 1 1 calc R U . . .
C40 C 0.9742(4) 0.7147(4) 0.43976(18) 0.0475(10) Uani 1 1 d . . . . .
O42 O 0.9660(2) 0.6154(2) 0.33466(11) 0.0411(6) Uani 1 1 d . . . . .
C43 C 0.8894(4) 0.6043(4) 0.46364(19) 0.0522(11) Uani 1 1 d . . . . .
H43 H 0.867197 0.618446 0.503693 0.063 Uiso 1 1 calc R U . . .
N44 N 0.8390(3) 0.4881(3) 0.43825(15) 0.0468(8) Uani 1 1 d . . . . .
C45 C 0.7703(4) 0.3961(4) 0.48097(19) 0.0605(12) Uani 1 1 d . . . . .
H45A H 0.747661 0.441069 0.514790 0.073 Uiso 1 1 calc R U . . .
H45B H 0.829316 0.362536 0.501103 0.073 Uiso 1 1 calc R U . . .
C46 C 0.6485(4) 0.2852(4) 0.4492(2) 0.0564(11) Uani 1 1 d . . . . .
C47 C 0.5517(5) 0.3314(5) 0.4168(2) 0.0829(16) Uani 1 1 d . . . . .
H47A H 0.524620 0.375089 0.448589 0.124 Uiso 1 1 calc R U . . .
H47B H 0.478167 0.260155 0.394743 0.124 Uiso 1 1 calc R U . . .
H47C H 0.591125 0.388122 0.386526 0.124 Uiso 1 1 calc R U . . .
C48 C 0.5924(5) 0.2049(5) 0.5025(2) 0.0863(16) Uani 1 1 d . . . . .
H48A H 0.655097 0.177357 0.522854 0.129 Uiso 1 1 calc R U . . .
H48B H 0.516120 0.132240 0.484230 0.129 Uiso 1 1 calc R U . . .
H48C H 0.570762 0.254810 0.533664 0.129 Uiso 1 1 calc R U . . .
C49 C 0.6828(4) 0.2015(4) 0.40179(19) 0.0576(12) Uani 1 1 d . . . . .
H49A H 0.753737 0.184682 0.422837 0.069 Uiso 1 1 calc R U . . .
H49B H 0.609231 0.120906 0.390821 0.069 Uiso 1 1 calc R U . . .
N50 N 0.7193(3) 0.2564(3) 0.34232(15) 0.0461(8) Uani 1 1 d . . . . .
C51 C 0.6757(4) 0.1796(4) 0.2900(2) 0.0483(10) Uani 1 1 d . . . . .
H51 H 0.624718 0.096009 0.294940 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6947(4) 0.2047(4) 0.22572(18) 0.0443(10) Uani 1 1 d . . . . .
C53 C 0.6272(4) 0.1036(4) 0.1761(2) 0.0584(12) Uani 1 1 d . . . . .
H53 H 0.578539 0.023502 0.186768 0.070 Uiso 1 1 calc R U . . .
C54 C 0.6324(4) 0.1217(4) 0.1134(2) 0.0632(13) Uani 1 1 d . . . . .
H54 H 0.590084 0.053728 0.081626 0.076 Uiso 1 1 calc R U . . .
C55 C 0.7008(4) 0.2418(4) 0.0967(2) 0.0580(12) Uani 1 1 d . . . . .
H55 H 0.701496 0.254661 0.053576 0.070 Uiso 1 1 calc R U . . .
C56 C 0.7674(4) 0.3417(4) 0.14335(19) 0.0447(10) Uani 1 1 d . . . . .
C57 C 0.7710(3) 0.3248(4) 0.20877(18) 0.0404(9) Uani 1 1 d . . . . .
O58 O 0.8437(2) 0.4225(2) 0.25196(11) 0.0415(6) Uani 1 1 d . . . . .
O59 O 0.8346(3) 0.4649(2) 0.13248(12) 0.0566(8) Uani 1 1 d . . . . .
N62 N 0.9984(3) 0.3713(3) 0.36731(16) 0.0541(9) Uani 1 1 d . . . . .
C63 C 1.0795(4) 0.3337(4) 0.36811(18) 0.0494(11) Uani 1 1 d . . . . .
S64 S 1.19588(15) 0.28619(14) 0.37043(7) 0.0875(5) Uani 1 1 d . . . . .
C60A C 0.8546(12) 0.4919(11) 0.0636(6) 0.055(3) Uiso 0.4 1 d D . P A 2
H60A H 0.765822 0.455975 0.042668 0.066 Uiso 0.4 1 calc R U P A 2
H60B H 0.877986 0.582763 0.067859 0.066 Uiso 0.4 1 calc R U P A 2
C60B C 0.8003(9) 0.5022(8) 0.0693(4) 0.067(3) Uiso 0.6 1 d D . P A 1
H60C H 0.858352 0.591105 0.073717 0.081 Uiso 0.6 1 calc R U P A 1
H60D H 0.837394 0.460298 0.041115 0.081 Uiso 0.6 1 calc R U P A 1
C61A C 0.7219(11) 0.5016(11) 0.0384(6) 0.106(4) Uiso 0.5204 1 d D . P A 1
H61A H 0.655198 0.417507 0.031266 0.159 Uiso 0.5204 1 calc R U P A 1
H61B H 0.748989 0.527930 -0.001810 0.159 Uiso 0.5204 1 calc R U P A 1
H61C H 0.689415 0.558976 0.057327 0.159 Uiso 0.5204 1 calc R U P A 1
C61B C 0.8983(10) 0.4830(10) 0.0280(5) 0.078(3) Uiso 0.4795 1 d D . P A 2
H61D H 0.989485 0.531251 0.039529 0.117 Uiso 0.4795 1 calc R U P A 2
H61E H 0.867024 0.513631 -0.008609 0.117 Uiso 0.4795 1 calc R U P A 2
H61F H 0.881860 0.395182 0.017820 0.117 Uiso 0.4795 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C41 C36 1.410(5) . ?
C41 C40 1.403(5) . ?
C41 O42 1.335(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.417(7) . ?
Ni1 O42 2.016(2) . ?
Ni1 N44 2.024(3) . ?
Ni1 N50 2.037(3) . ?
Ni1 O58 2.007(2) . ?
Ni1 N62 2.003(4) . ?
Ni2 O10 2.021(2) . ?
Ni2 N12 2.014(3) . ?
Ni2 N18 2.023(3) . ?
Ni2 O26 2.005(2) . ?
Ni2 N30 1.969(4) . ?
Mn1 O10 2.148(2) . ?
Mn1 O26 2.126(2) . ?
Mn1 O27 2.325(3) . ?
Mn1 O42 2.145(2) . ?
Mn1 O58 2.124(2) . ?
Mn1 O59 2.483(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O3 1.452(6) . ?
O3 C4 1.387(5) . ?
C4 C5 1.366(5) . ?
C4 C9 1.412(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(5) . ?
C8 C9 1.413(5) . ?
C8 C11 1.440(6) . ?
C9 O10 1.321(4) . ?
C11 H11 0.9300 . ?
C11 N12 1.290(5) . ?
N12 C13 1.477(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(6) . ?
C14 C15 1.550(5) . ?
C14 C16 1.513(6) . ?
C14 C17 1.539(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N18 1.467(4) . ?
N18 C19 1.285(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.451(5) . ?
C20 C21 1.408(5) . ?
C20 C25 1.403(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(5) . ?
C24 C25 1.411(5) . ?
C24 O27 1.382(4) . ?
C25 O26 1.327(4) . ?
O27 C28 1.448(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.501(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N30 C31 1.158(5) . ?
C31 S32 1.618(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.493(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 O35 1.430(4) . ?
O35 C36 1.372(4) . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.414(5) . ?
C40 C43 1.425(5) . ?
C43 H43 0.9300 . ?
C43 N44 1.286(5) . ?
N44 C45 1.474(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.521(6) . ?
C46 C47 1.516(6) . ?
C46 C48 1.533(6) . ?
C46 C49 1.529(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 N50 1.467(5) . ?
N50 C51 1.289(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.426(5) . ?
C52 C53 1.420(5) . ?
C52 C57 1.411(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.354(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(5) . ?
C56 C57 1.404(5) . ?
C56 O59 1.373(4) . ?
C57 O58 1.328(4) . ?
O59 C60A 1.526(12) . ?
O59 C60B 1.485(9) . ?
N62 C63 1.161(5) . ?
C63 S64 1.615(4) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C60A C61B 0.965(11) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C60B C61A 1.043(10) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 C41 C36 118.0(3) . . ?
O42 C41 C36 119.1(3) . . ?
O42 C41 C40 122.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O42 Ni1 N44 92.00(12) . . ?
O42 Ni1 N50 165.04(11) . . ?
N44 Ni1 N50 94.98(13) . . ?
O58 Ni1 O42 78.61(9) . . ?
O58 Ni1 N44 158.95(11) . . ?
O58 Ni1 N50 90.36(11) . . ?
N62 Ni1 O42 100.28(12) . . ?
N62 Ni1 N44 100.34(13) . . ?
N62 Ni1 N50 91.47(13) . . ?
N62 Ni1 O58 99.87(12) . . ?
O10 Ni2 N18 164.23(12) . . ?
N12 Ni2 O10 92.15(12) . . ?
N12 Ni2 N18 94.41(13) . . ?
O26 Ni2 O10 77.81(9) . . ?
O26 Ni2 N12 143.38(12) . . ?
O26 Ni2 N18 88.45(12) . . ?
N30 Ni2 O10 99.11(13) . . ?
N30 Ni2 N12 98.34(14) . . ?
N30 Ni2 N18 94.11(14) . . ?
N30 Ni2 O26 117.89(13) . . ?
O10 Mn1 O27 141.42(10) . . ?
O10 Mn1 O59 102.29(9) . . ?
O26 Mn1 O10 72.55(9) . . ?
O26 Mn1 O27 71.11(9) . . ?
O26 Mn1 O42 137.71(9) . . ?
O26 Mn1 O59 79.22(9) . . ?
O27 Mn1 O59 83.28(9) . . ?
O42 Mn1 O10 100.79(9) . . ?
O42 Mn1 O27 97.35(9) . . ?
O42 Mn1 O59 141.34(9) . . ?
O58 Mn1 O10 125.49(10) . . ?
O58 Mn1 O26 144.95(9) . . ?
O58 Mn1 O27 92.27(9) . . ?
O58 Mn1 O42 73.29(9) . . ?
O58 Mn1 O59 68.06(9) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 O3 112.1(5) . . ?
H2A C2 H2B 107.9 . . ?
O3 C2 H2A 109.2 . . ?
O3 C2 H2B 109.2 . . ?
C4 O3 C2 116.6(4) . . ?
O3 C4 C9 117.7(3) . . ?
C5 C4 O3 120.0(4) . . ?
C5 C4 C9 122.1(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C11 116.8(4) . . ?
C9 C8 C11 123.9(4) . . ?
C4 C9 C8 117.2(4) . . ?
O10 C9 C4 119.8(3) . . ?
O10 C9 C8 123.0(4) . . ?
Ni2 O10 Mn1 104.11(10) . . ?
C9 O10 Ni2 127.2(2) . . ?
C9 O10 Mn1 121.2(2) . . ?
C8 C11 H11 115.3 . . ?
N12 C11 C8 129.4(4) . . ?
N12 C11 H11 115.3 . . ?
C11 N12 Ni2 122.9(3) . . ?
C11 N12 C13 115.6(3) . . ?
C13 N12 Ni2 121.1(3) . . ?
N12 C13 H13A 107.8 . . ?
N12 C13 H13B 107.8 . . ?
N12 C13 C14 117.9(3) . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
C13 C14 C15 106.6(4) . . ?
C13 C14 C17 111.2(4) . . ?
C16 C14 C13 112.3(4) . . ?
C16 C14 C15 110.4(4) . . ?
C16 C14 C17 111.1(4) . . ?
C17 C14 C15 104.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.2 . . ?
C14 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N18 C17 C14 112.3(3) . . ?
N18 C17 H17A 109.2 . . ?
N18 C17 H17B 109.2 . . ?
C17 N18 Ni2 115.9(3) . . ?
C19 N18 Ni2 127.7(3) . . ?
C19 N18 C17 116.4(3) . . ?
N18 C19 H19 116.7 . . ?
N18 C19 C20 126.5(4) . . ?
C20 C19 H19 116.7 . . ?
C21 C20 C19 117.4(4) . . ?
C25 C20 C19 122.9(4) . . ?
C25 C20 C21 119.4(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 O27 126.0(4) . . ?
O27 C24 C25 113.2(3) . . ?
C20 C25 C24 118.1(4) . . ?
O26 C25 C20 123.3(3) . . ?
O26 C25 C24 118.6(3) . . ?
Ni2 O26 Mn1 105.51(10) . . ?
C25 O26 Ni2 129.5(2) . . ?
C25 O26 Mn1 121.6(2) . . ?
C24 O27 Mn1 115.3(2) . . ?
C24 O27 C28 119.1(3) . . ?
C28 O27 Mn1 122.5(2) . . ?
O27 C28 H28A 109.0 . . ?
O27 C28 H28B 109.0 . . ?
O27 C28 C29 112.9(3) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 N30 Ni2 168.9(4) . . ?
N30 C31 S32 179.4(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O35 C34 C33 112.0(4) . . ?
O35 C34 H34A 109.2 . . ?
O35 C34 H34B 109.2 . . ?
C36 O35 C34 117.6(3) . . ?
O35 C36 C41 114.1(3) . . ?
O35 C36 C37 124.5(4) . . ?
C37 C36 C41 121.4(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 C43 124.7(3) . . ?
C39 C40 C43 116.2(4) . . ?
C41 O42 Ni1 127.3(2) . . ?
C41 O42 Mn1 126.7(2) . . ?
Ni1 O42 Mn1 103.17(10) . . ?
C40 C43 H43 115.1 . . ?
N44 C43 C40 129.9(4) . . ?
N44 C43 H43 115.1 . . ?
C43 N44 Ni1 122.7(3) . . ?
C43 N44 C45 114.7(3) . . ?
C45 N44 Ni1 122.6(3) . . ?
N44 C45 H45A 108.3 . . ?
N44 C45 H45B 108.3 . . ?
N44 C45 C46 115.9(3) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 C48 106.7(4) . . ?
C45 C46 C49 109.9(3) . . ?
C47 C46 C45 111.0(4) . . ?
C47 C46 C48 110.5(4) . . ?
C47 C46 C49 111.6(4) . . ?
C49 C46 C48 107.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 108.7 . . ?
C46 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N50 C49 C46 114.4(3) . . ?
N50 C49 H49A 108.7 . . ?
N50 C49 H49B 108.7 . . ?
C49 N50 Ni1 119.1(2) . . ?
C51 N50 Ni1 123.5(3) . . ?
C51 N50 C49 116.3(3) . . ?
N50 C51 H51 115.4 . . ?
N50 C51 C52 129.2(4) . . ?
C52 C51 H51 115.4 . . ?
C53 C52 C51 117.5(4) . . ?
C57 C52 C51 123.8(3) . . ?
C57 C52 C53 118.7(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 121.2(4) . . ?
C55 C56 O59 125.4(4) . . ?
O59 C56 C57 113.4(3) . . ?
C56 C57 C52 118.2(3) . . ?
O58 C57 C52 122.9(3) . . ?
O58 C57 C56 118.9(3) . . ?
Ni1 O58 Mn1 104.23(10) . . ?
C57 O58 Ni1 129.0(2) . . ?
C57 O58 Mn1 125.3(2) . . ?
C56 O59 Mn1 113.6(2) . . ?
C56 O59 C60A 118.2(5) . . ?
C56 O59 C60B 117.2(4) . . ?
C60A O59 Mn1 127.6(5) . . ?
C60B O59 Mn1 124.9(4) . . ?
C63 N62 Ni1 169.2(3) . . ?
N62 C63 S64 178.0(4) . . ?
O59 C60A H60A 100.3 . . ?
O59 C60A H60B 100.3 . . ?
H60A C60A H60B 104.3 . . ?
C61B C60A O59 146.0(14) . . ?
C61B C60A H60A 100.3 . . ?
C61B C60A H60B 100.3 . . ?
O59 C60B H60C 101.4 . . ?
O59 C60B H60D 101.4 . . ?
H60C C60B H60D 104.6 . . ?
C61A C60B O59 142.1(11) . . ?
C61A C60B H60C 101.4 . . ?
C61A C60B H60D 101.4 . . ?
C60B C61A H61A 109.5 . . ?
C60B C61A H61B 109.5 . . ?
C60B C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C61B H61D 109.5 . . ?
C60A C61B H61E 109.5 . . ?
C60A C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 C36 C37 C38 -0.8(6) . . . . ?
C41 C40 C43 N44 6.0(7) . . . . ?
C1 C2 O3 C4 71.4(6) . . . . ?
Ni1 N44 C45 C46 -39.5(5) . . . . ?
Ni1 N50 C51 C52 -11.9(6) . . . . ?
Ni2 N12 C13 C14 -40.4(5) . . . . ?
Ni2 N18 C19 C20 -5.1(6) . . . . ?
Mn1 O27 C28 C29 -86.9(4) . . . . ?
Mn1 O59 C60A C61B 100(2) . . . . ?
Mn1 O59 C60B C61A -102.4(17) . . . . ?
C2 O3 C4 C5 80.3(5) . . . . ?
C2 O3 C4 C9 -104.6(5) . . . . ?
O3 C4 C5 C6 176.1(4) . . . . ?
O3 C4 C9 C8 -178.0(4) . . . . ?
O3 C4 C9 O10 0.8(6) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C4 C9 O10 Ni2 167.5(3) . . . . ?
C4 C9 O10 Mn1 -47.7(4) . . . . ?
C5 C4 C9 C8 -3.0(6) . . . . ?
C5 C4 C9 O10 175.9(4) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 C9 -3.0(7) . . . . ?
C6 C7 C8 C11 171.6(4) . . . . ?
C7 C8 C9 C4 3.8(6) . . . . ?
C7 C8 C9 O10 -175.0(4) . . . . ?
C7 C8 C11 N12 -173.3(4) . . . . ?
C8 C9 O10 Ni2 -13.7(5) . . . . ?
C8 C9 O10 Mn1 131.1(3) . . . . ?
C8 C11 N12 Ni2 -8.0(6) . . . . ?
C8 C11 N12 C13 165.0(4) . . . . ?
C9 C4 C5 C6 1.2(7) . . . . ?
C9 C8 C11 N12 1.0(7) . . . . ?
C11 C8 C9 C4 -170.3(4) . . . . ?
C11 C8 C9 O10 10.8(6) . . . . ?
C11 N12 C13 C14 146.5(4) . . . . ?
N12 C13 C14 C15 172.9(4) . . . . ?
N12 C13 C14 C16 -66.0(5) . . . . ?
N12 C13 C14 C17 59.1(5) . . . . ?
C13 C14 C17 N18 -72.4(5) . . . . ?
C14 C17 N18 Ni2 64.3(4) . . . . ?
C14 C17 N18 C19 -115.3(4) . . . . ?
C15 C14 C17 N18 172.7(4) . . . . ?
C16 C14 C17 N18 53.3(5) . . . . ?
C17 N18 C19 C20 174.5(3) . . . . ?
N18 C19 C20 C21 -170.7(4) . . . . ?
N18 C19 C20 C25 3.4(6) . . . . ?
C19 C20 C21 C22 173.4(4) . . . . ?
C19 C20 C25 C24 -170.3(3) . . . . ?
C19 C20 C25 O26 7.9(6) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C20 C25 O26 Ni2 -16.9(5) . . . . ?
C20 C25 O26 Mn1 -172.8(3) . . . . ?
C21 C20 C25 C24 3.7(5) . . . . ?
C21 C20 C25 O26 -178.2(3) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C24 O27 -179.3(4) . . . . ?
C23 C24 C25 C20 -4.0(5) . . . . ?
C23 C24 C25 O26 177.8(3) . . . . ?
C23 C24 O27 Mn1 178.3(3) . . . . ?
C23 C24 O27 C28 17.8(6) . . . . ?
C24 C25 O26 Ni2 161.3(2) . . . . ?
C24 C25 O26 Mn1 5.4(4) . . . . ?
C24 O27 C28 C29 72.1(4) . . . . ?
C25 C20 C21 C22 -0.9(6) . . . . ?
C25 C24 O27 Mn1 -2.3(4) . . . . ?
C25 C24 O27 C28 -162.8(3) . . . . ?
O27 C24 C25 C20 176.7(3) . . . . ?
O27 C24 C25 O26 -1.6(5) . . . . ?
C33 C34 O35 C36 85.1(4) . . . . ?
C34 O35 C36 C41 174.4(3) . . . . ?
C34 O35 C36 C37 -3.7(5) . . . . ?
O35 C36 C37 C38 177.2(4) . . . . ?
C36 C41 C40 C39 0.2(6) . . . . ?
C36 C41 C40 C43 -179.9(4) . . . . ?
C36 C41 O42 Ni1 173.3(2) . . . . ?
C36 C41 O42 Mn1 -29.3(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C40 1.2(8) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C38 C39 C40 C43 178.9(4) . . . . ?
C39 C40 C43 N44 -174.1(4) . . . . ?
C40 C41 C36 O35 -177.4(3) . . . . ?
C40 C41 C36 C37 0.8(6) . . . . ?
C40 C41 O42 Ni1 -8.6(5) . . . . ?
C40 C41 O42 Mn1 148.8(3) . . . . ?
C40 C43 N44 Ni1 -5.8(6) . . . . ?
C40 C43 N44 C45 171.7(4) . . . . ?
O42 C41 C36 O35 0.7(5) . . . . ?
O42 C41 C36 C37 179.0(3) . . . . ?
O42 C41 C40 C39 -177.9(4) . . . . ?
O42 C41 C40 C43 2.0(6) . . . . ?
C43 N44 C45 C46 143.1(4) . . . . ?
N44 C45 C46 C47 -58.2(5) . . . . ?
N44 C45 C46 C48 -178.6(4) . . . . ?
N44 C45 C46 C49 65.7(5) . . . . ?
C45 C46 C49 N50 -73.6(5) . . . . ?
C46 C49 N50 Ni1 52.1(4) . . . . ?
C46 C49 N50 C51 -139.3(4) . . . . ?
C47 C46 C49 N50 50.0(5) . . . . ?
C48 C46 C49 N50 171.0(4) . . . . ?
C49 N50 C51 C52 -179.9(4) . . . . ?
N50 C51 C52 C53 -175.4(4) . . . . ?
N50 C51 C52 C57 1.3(7) . . . . ?
C51 C52 C53 C54 175.2(4) . . . . ?
C51 C52 C57 C56 -171.0(4) . . . . ?
C51 C52 C57 O58 7.6(6) . . . . ?
C52 C53 C54 C55 -2.4(7) . . . . ?
C52 C57 O58 Ni1 -4.3(5) . . . . ?
C52 C57 O58 Mn1 -168.6(3) . . . . ?
C53 C52 C57 C56 5.7(5) . . . . ?
C53 C52 C57 O58 -175.7(3) . . . . ?
C53 C54 C55 C56 2.4(7) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C54 C55 C56 O59 -177.7(4) . . . . ?
C55 C56 C57 C52 -5.7(6) . . . . ?
C55 C56 C57 O58 175.6(3) . . . . ?
C55 C56 O59 Mn1 178.5(3) . . . . ?
C55 C56 O59 C60A -9.5(8) . . . . ?
C55 C56 O59 C60B 20.6(7) . . . . ?
C56 C57 O58 Ni1 174.3(2) . . . . ?
C56 C57 O58 Mn1 10.0(4) . . . . ?
C56 O59 C60A C61B -71(2) . . . . ?
C56 O59 C60B C61A 52.8(19) . . . . ?
C57 C52 C53 C54 -1.8(6) . . . . ?
C57 C56 O59 Mn1 -0.9(4) . . . . ?
C57 C56 O59 C60A 171.1(6) . . . . ?
C57 C56 O59 C60B -158.8(5) . . . . ?
O59 C56 C57 C52 173.8(3) . . . . ?
O59 C56 C57 O58 -4.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT201_f62_0m              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: We did not refine the disordered atoms (C60 and C61) anisotropically.
;
_vrf_PLAT230_f62_0m              
;
PROBLEM: Hirshfeld Test Diff for    O3       --C2       .        7.8 s.u.  
RESPONSE: We are chemically sure about the identity of the elements of
the structure.Therefore this alart is definitely not due to the wrong assignment
of the atoms.However such alart could be due to the inadequate absorption
correction applied by SADABS of the Bruker APEX-II software.

;
# end Validation Reply Form
