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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2050895'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Mn N6 Ni2 O10 S2'
_chemical_formula_weight         1037.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.942(4)
_cell_length_b                   9.1182(19)
_cell_length_c                   27.324(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.136(3)
_cell_angle_gamma                90
_cell_volume                     4659.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16414
_cell_measurement_theta_min      1.510
_cell_measurement_theta_max      25.195

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.729
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16414
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_full        25.195
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4183
_reflns_number_gt                3218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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)+(0.0622P)²+9.8670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4183
_refine_ls_number_parameters     292
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41703(19) 0.4873(4) 0.65419(14) 0.0413(9) Uani 1 1 d . . . . .
C2 C 0.38860(19) 0.3942(4) 0.68711(14) 0.0421(9) Uani 1 1 d . . . . .
C3 C 0.3356(2) 0.2943(4) 0.67027(18) 0.0563(11) Uani 1 1 d . . . . .
H3 H 0.3171 0.2339 0.6926 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3101(3) 0.2845(5) 0.6201(2) 0.0696(14) Uani 1 1 d . . . . .
H4A H 0.2739 0.2184 0.6087 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3380(2) 0.3716(5) 0.58729(18) 0.0630(12) Uani 1 1 d . . . . .
H5 H 0.3207 0.3632 0.5536 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3927(2) 0.4745(4) 0.60363(15) 0.0484(10) Uani 1 1 d . . . . .
C7 C 0.4208(2) 0.5580(5) 0.56587(15) 0.0567(11) Uani 1 1 d . . . . .
H7 H 0.3978 0.5454 0.5335 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4936(3) 0.7117(7) 0.52684(17) 0.094(2) Uani 1 1 d . . . . .
H8A H 0.4973 0.6320 0.5039 0.113 Uiso 1 1 calc R U . . .
H8B H 0.4539 0.7728 0.5120 0.113 Uiso 1 1 calc R U . . .
C9 C 0.5520(5) 0.7906(10) 0.5294(3) 0.140(3) Uani 1 1 d . U . . .
H9A H 0.5384 0.8609 0.5029 0.168 Uiso 1 1 calc R U . . .
H9B H 0.5839 0.7230 0.5164 0.168 Uiso 1 1 calc R U . . .
C10 C 0.5991(3) 0.8711(7) 0.56210(17) 0.0869(18) Uani 1 1 d . U . . .
H10A H 0.5885 0.9741 0.5558 0.104 Uiso 1 1 calc R U . . .
H10B H 0.6468 0.8535 0.5547 0.104 Uiso 1 1 calc R U . . .
C11 C 0.6471(2) 0.9170(4) 0.64415(15) 0.0490(10) Uani 1 1 d . . . . .
H11 H 0.6749 0.9812 0.6288 0.059 Uiso 1 1 calc R U . . .
C12 C 0.66278(19) 0.9134(4) 0.69730(13) 0.0386(8) Uani 1 1 d . . . . .
C13 C 0.7208(2) 0.9998(4) 0.71906(16) 0.0473(9) Uani 1 1 d . . . . .
H13 H 0.7436 1.0589 0.6986 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7450(2) 1.0011(5) 0.76845(16) 0.0522(10) Uani 1 1 d . . . . .
H14 H 0.7836 1.0596 0.7817 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7107(2) 0.9125(5) 0.79876(16) 0.0529(10) Uani 1 1 d . . . . .
H15 H 0.7271 0.9103 0.8327 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6529(2) 0.8280(4) 0.77928(14) 0.0441(9) Uani 1 1 d . . . . .
H16 H 0.6308 0.7701 0.8004 0.053 Uiso 1 1 calc R U . . .
C17 C 0.62645(18) 0.8267(4) 0.72867(13) 0.0348(8) Uani 1 1 d . . . . .
C18 C 0.4087(2) 0.3010(4) 0.77082(17) 0.0582(11) Uani 1 1 d . . . . .
H18A H 0.3602 0.3011 0.7770 0.087 Uiso 1 1 calc R U . . .
H18B H 0.4404 0.3178 0.8013 0.087 Uiso 1 1 calc R U . . .
H18C H 0.4193 0.2078 0.7574 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4697(3) 1.0250(5) 0.6563(2) 0.0887(17) Uani 1 1 d D . . . .
H19A H 0.5101 1.0209 0.6824 0.133 Uiso 1 1 calc R U . . .
H19B H 0.4285 1.0583 0.6695 0.133 Uiso 1 1 calc R U . . .
H19C H 0.4797 1.0916 0.6311 0.133 Uiso 1 1 calc R U . . .
C20 C 0.6231(2) 0.4288(5) 0.61229(15) 0.0499(10) Uani 1 1 d . . . . .
C21 C 0.3101(4) 0.9375(9) 0.5324(2) 0.127(3) Uani 1 1 d . . . . .
H21A H 0.2701 1.0030 0.5307 0.190 Uiso 1 1 calc R U . . .
H21B H 0.3003 0.8649 0.5067 0.190 Uiso 1 1 calc R U . . .
H21C H 0.3520 0.9921 0.5279 0.190 Uiso 1 1 calc R U . . .
H4 H 0.4158(19) 0.885(4) 0.617(2) 0.190 Uiso 1 1 d D U . . .
Mn1 Mn 0.5000 0.61597(8) 0.7500 0.0365(2) Uani 1 2 d S T P . .
N1 N 0.47372(19) 0.6472(4) 0.57194(12) 0.0526(9) Uani 1 1 d . . . . .
N2 N 0.60036(18) 0.8444(4) 0.61512(12) 0.0502(8) Uani 1 1 d . . . . .
N3 N 0.6006(2) 0.5271(4) 0.63132(13) 0.0581(9) Uani 1 1 d . . . . .
Ni1 Ni 0.53204(3) 0.70134(5) 0.63888(2) 0.04034(17) Uani 1 1 d D . . . .
O1 O 0.46686(14) 0.5819(3) 0.67399(9) 0.0449(6) Uani 1 1 d . . . . .
O2 O 0.56925(13) 0.7458(3) 0.71161(9) 0.0412(6) Uani 1 1 d . . . . .
O3 O 0.41777(14) 0.4149(3) 0.73618(10) 0.0474(6) Uani 1 1 d . . . . .
O4 O 0.45641(16) 0.8846(3) 0.63577(12) 0.0627(8) Uani 1 1 d D . . . .
O5 O 0.3215(2) 0.8699(6) 0.57763(16) 0.1057(14) Uani 1 1 d . . . . .
H5A H 0.2832 0.8424 0.5848 0.159 Uiso 1 1 calc R U . . .
S1 S 0.65524(8) 0.28888(17) 0.58624(6) 0.0895(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.329(4) . ?
C1 C6 1.390(5) . ?
C1 C2 1.405(5) . ?
C2 O3 1.380(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.416(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(6) . ?
C7 N1 1.280(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.313(8) . ?
C8 N1 1.467(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.371(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.465(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.276(5) . ?
C11 C12 1.436(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(5) . ?
C12 C17 1.421(5) . ?
C13 C14 1.355(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9300 . ?
C17 O2 1.332(4) . ?
C18 O3 1.434(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.404(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.152(5) . ?
C20 S1 1.625(5) . ?
C21 O5 1.368(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Mn1 O1 2.095(2) 2_656 ?
Mn1 O1 2.095(2) . ?
Mn1 O2 2.159(2) . ?
Mn1 O2 2.159(2) 2_656 ?
Mn1 O3 2.396(3) . ?
Mn1 O3 2.396(3) 2_656 ?
N1 Ni1 2.042(3) . ?
N2 Ni1 2.016(3) . ?
N3 Ni1 2.083(4) . ?
Ni1 O1 2.002(3) . ?
Ni1 O2 2.041(2) . ?
Ni1 O4 2.194(3) . ?
O4 H4 0.853(9) . ?
O5 H5A 0.8200 . ?

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 C1 C6 124.2(4) . . ?
O1 C1 C2 116.8(3) . . ?
C6 C1 C2 119.0(3) . . ?
O3 C2 C3 124.9(4) . . ?
O3 C2 C1 113.8(3) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.7(4) . . ?
C1 C6 C7 124.1(4) . . ?
C5 C6 C7 117.2(4) . . ?
N1 C7 C6 127.6(4) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
C9 C8 N1 120.1(5) . . ?
C9 C8 H8A 107.3 . . ?
N1 C8 H8A 107.3 . . ?
C9 C8 H8B 107.3 . . ?
N1 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
C8 C9 C10 141.6(7) . . ?
C8 C9 H9A 101.6 . . ?
C10 C9 H9A 101.6 . . ?
C8 C9 H9B 101.6 . . ?
C10 C9 H9B 101.6 . . ?
H9A C9 H9B 104.6 . . ?
C9 C10 N2 117.5(5) . . ?
C9 C10 H10A 107.9 . . ?
N2 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
N2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
N2 C11 C12 128.9(4) . . ?
N2 C11 H11 115.5 . . ?
C12 C11 H11 115.5 . . ?
C13 C12 C17 118.5(3) . . ?
C13 C12 C11 115.9(3) . . ?
C17 C12 C11 125.5(3) . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 118.2(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
O2 C17 C16 119.7(3) . . ?
O2 C17 C12 122.8(3) . . ?
C16 C17 C12 117.5(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 179.1(4) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 Mn1 O1 162.97(14) 2_656 . ?
O1 Mn1 O2 116.96(10) 2_656 . ?
O1 Mn1 O2 73.08(9) . . ?
O1 Mn1 O2 73.08(9) 2_656 2_656 ?
O1 Mn1 O2 116.96(10) . 2_656 ?
O2 Mn1 O2 113.47(14) . 2_656 ?
O1 Mn1 O3 97.35(10) 2_656 . ?
O1 Mn1 O3 69.24(9) . . ?
O2 Mn1 O3 140.62(9) . . ?
O2 Mn1 O3 93.80(10) 2_656 . ?
O1 Mn1 O3 69.24(9) 2_656 2_656 ?
O1 Mn1 O3 97.35(10) . 2_656 ?
O2 Mn1 O3 93.80(9) . 2_656 ?
O2 Mn1 O3 140.62(9) 2_656 2_656 ?
O3 Mn1 O3 80.18(13) . 2_656 ?
C7 N1 C8 116.4(4) . . ?
C7 N1 Ni1 124.8(3) . . ?
C8 N1 Ni1 118.7(3) . . ?
C11 N2 C10 115.4(4) . . ?
C11 N2 Ni1 123.6(3) . . ?
C10 N2 Ni1 121.0(3) . . ?
C20 N3 Ni1 156.9(3) . . ?
O1 Ni1 N2 169.30(12) . . ?
O1 Ni1 N1 90.60(13) . . ?
N2 Ni1 N1 98.73(14) . . ?
O1 Ni1 O2 77.60(10) . . ?
N2 Ni1 O2 92.58(12) . . ?
N1 Ni1 O2 167.02(12) . . ?
O1 Ni1 N3 94.28(13) . . ?
N2 Ni1 N3 91.11(15) . . ?
N1 Ni1 N3 89.08(14) . . ?
O2 Ni1 N3 97.10(12) . . ?
O1 Ni1 O4 89.09(12) . . ?
N2 Ni1 O4 86.75(13) . . ?
N1 Ni1 O4 83.83(13) . . ?
O2 Ni1 O4 90.50(11) . . ?
N3 Ni1 O4 172.18(13) . . ?
C1 O1 Ni1 127.6(2) . . ?
C1 O1 Mn1 125.5(2) . . ?
Ni1 O1 Mn1 106.50(11) . . ?
C17 O2 Ni1 125.9(2) . . ?
C17 O2 Mn1 131.1(2) . . ?
Ni1 O2 Mn1 102.81(10) . . ?
C2 O3 C18 118.1(3) . . ?
C2 O3 Mn1 114.1(2) . . ?
C18 O3 Mn1 126.4(2) . . ?
C19 O4 Ni1 127.1(3) . . ?
C19 O4 H4 109.0(15) . . ?
Ni1 O4 H4 123.1(15) . . ?
C21 O5 H5A 109.5 . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.068


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2050896'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Mn N10 Ni2 O10'
_chemical_formula_weight         1053.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.9985(10)
_cell_length_b                   35.3057(12)
_cell_length_c                   9.0129(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9545.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    27113
_cell_measurement_theta_min      1.782
_cell_measurement_theta_max      25.079

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             4376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.733
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27113
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.079
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4241
_reflns_number_gt                4086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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)+(0.0504P)²+8.5001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4241
_refine_ls_number_parameters     310
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34242(13) 0.26215(10) 0.6271(4) 0.0346(8) Uani 1 1 d . . . . .
C2 C 0.33083(13) 0.23232(10) 0.7210(4) 0.0370(8) Uani 1 1 d . . . . .
C3 C 0.36061(15) 0.21739(12) 0.8219(5) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.3520 0.1976 0.8836 0.057 Uiso 1 1 calc R U . . .
C4 C 0.40312(16) 0.23196(14) 0.8307(6) 0.0577(12) Uani 1 1 d . . . . .
H4 H 0.4235 0.2217 0.8976 0.069 Uiso 1 1 calc R U . . .
C5 C 0.41535(14) 0.26126(14) 0.7418(6) 0.0540(11) Uani 1 1 d . . . . .
H5 H 0.4442 0.2707 0.7481 0.065 Uiso 1 1 calc R U . . .
C6 C 0.38525(13) 0.27774(12) 0.6400(5) 0.0422(9) Uani 1 1 d . . . . .
C7 C 0.40023(14) 0.31129(13) 0.5627(5) 0.0474(10) Uani 1 1 d . . . . .
H7 H 0.4301 0.3177 0.5750 0.057 Uiso 1 1 calc R U . . .
C8 C 0.39956(18) 0.36787(16) 0.4317(7) 0.0708(16) Uani 1 1 d . . . . .
H8A H 0.4314 0.3631 0.4267 0.085 Uiso 1 1 calc R U . . .
H8B H 0.3948 0.3871 0.5069 0.085 Uiso 1 1 calc R U . . .
C9 C 0.38507(19) 0.38321(17) 0.2881(7) 0.0726(16) Uani 1 1 d . . . . .
H9A H 0.4053 0.4035 0.2608 0.087 Uiso 1 1 calc R U . . .
H9B H 0.3882 0.3634 0.2142 0.087 Uiso 1 1 calc R U . . .
C10 C 0.33934(17) 0.39788(14) 0.2798(8) 0.0691(15) Uani 1 1 d . . . . .
H10A H 0.3360 0.4118 0.1877 0.083 Uiso 1 1 calc R U . . .
H10B H 0.3349 0.4156 0.3606 0.083 Uiso 1 1 calc R U . . .
C11 C 0.26770(16) 0.37595(12) 0.2200(5) 0.0464(10) Uani 1 1 d . . . . .
H11 H 0.2670 0.3984 0.1664 0.056 Uiso 1 1 calc R U . . .
C12 C 0.22715(14) 0.35354(12) 0.2167(5) 0.0421(9) Uani 1 1 d . . . . .
C13 C 0.19102(16) 0.36963(14) 0.1392(6) 0.0540(11) Uani 1 1 d . . . . .
H13 H 0.1947 0.3931 0.0940 0.065 Uiso 1 1 calc R U . . .
C14 C 0.15077(16) 0.35174(15) 0.1286(6) 0.0581(12) Uani 1 1 d . . . . .
H14 H 0.1272 0.3631 0.0785 0.070 Uiso 1 1 calc R U . . .
C15 C 0.14555(15) 0.31692(14) 0.1924(5) 0.0546(12) Uani 1 1 d . . . . .
H15 H 0.1184 0.3044 0.1837 0.066 Uiso 1 1 calc R U . . .
C16 C 0.17970(13) 0.30003(12) 0.2690(5) 0.0440(9) Uani 1 1 d . . . . .
H16 H 0.1753 0.2763 0.3113 0.053 Uiso 1 1 calc R U . . .
C17 C 0.22092(13) 0.31780(11) 0.2844(4) 0.0353(8) Uani 1 1 d . . . . .
C18 C 0.26766(17) 0.20121(13) 0.8259(5) 0.0532(11) Uani 1 1 d . . . . .
H18A H 0.2801 0.1763 0.8350 0.080 Uiso 1 1 calc R U . . .
H18B H 0.2361 0.1994 0.8108 0.080 Uiso 1 1 calc R U . . .
H18C H 0.2735 0.2153 0.9150 0.080 Uiso 1 1 calc R U . . .
C19 C 0.3276(2) 0.29328(19) 0.0851(6) 0.0767(17) Uani 1 1 d D . . . .
H19A H 0.2971 0.2850 0.0842 0.115 Uiso 1 1 calc R U . . .
H19B H 0.3453 0.2764 0.0257 0.115 Uiso 1 1 calc R U . . .
H19C H 0.3294 0.3185 0.0452 0.115 Uiso 1 1 calc R U . . .
C20 C 0.28130(15) 0.37308(13) 0.6969(6) 0.0528(11) Uani 1 1 d . . . . .
C21 C 0.27585(15) 0.42267(13) 0.8579(6) 0.0509(11) Uani 1 1 d . . . . .
C22 C 0.4667(3) 0.2966(2) 0.182(2) 0.160(6) Uani 1 1 d . . . . .
H22A H 0.4552 0.3198 0.1421 0.240 Uiso 1 1 calc R U . . .
H22B H 0.4848 0.2842 0.1094 0.240 Uiso 1 1 calc R U . . .
H22C H 0.4844 0.3021 0.2685 0.240 Uiso 1 1 calc R U . . .
H4A H 0.3717(7) 0.289(2) 0.225(4) 0.240 Uiso 1 1 d D U . . .
Mn1 Mn 0.2500 0.2500 0.49463(9) 0.0341(2) Uani 1 2 d S T P . .
N1 N 0.37750(11) 0.33301(10) 0.4801(4) 0.0450(8) Uani 1 1 d . . . . .
N2 N 0.30419(12) 0.36878(10) 0.2870(4) 0.0440(8) Uani 1 1 d . . . . .
N3 N 0.28993(14) 0.35525(11) 0.5974(5) 0.0536(9) Uani 1 1 d . . . . .
N4 N 0.2690(3) 0.38830(16) 0.8217(7) 0.113(3) Uani 1 1 d . . . . .
N5 N 0.27967(15) 0.45085(13) 0.9119(7) 0.0744(13) Uani 1 1 d . . . . .
Ni1 Ni 0.31318(2) 0.32319(2) 0.41760(5) 0.03364(14) Uani 1 1 d D . . . .
O1 O 0.31231(8) 0.27446(8) 0.5324(3) 0.0372(6) Uani 1 1 d . . . . .
O2 O 0.25288(9) 0.30073(7) 0.3610(3) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.28756(9) 0.22011(8) 0.7024(3) 0.0429(7) Uani 1 1 d . . . . .
O4 O 0.34354(10) 0.29323(9) 0.2304(4) 0.0486(7) Uani 1 1 d D . . . .
O5 O 0.43217(14) 0.27361(13) 0.2212(7) 0.0940(16) Uani 1 1 d . . . . .
H5A H 0.4400 0.2514 0.2141 0.141 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.317(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.402(6) . ?
C2 O3 1.378(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.446(6) . ?
C7 N1 1.268(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.463(6) . ?
C8 C9 1.469(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.468(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.474(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.275(6) . ?
C11 C12 1.451(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(6) . ?
C12 C17 1.414(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9300 . ?
C17 O2 1.326(5) . ?
C18 O3 1.428(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.394(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.126(6) . ?
C20 N4 1.300(7) . ?
C21 N5 1.114(6) . ?
C21 N4 1.273(7) . ?
C22 O5 1.361(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Mn1 O1 2.087(2) 14 ?
Mn1 O1 2.087(2) . ?
Mn1 O2 2.160(3) . ?
Mn1 O2 2.160(3) 14 ?
Mn1 O3 2.427(3) 14 ?
Mn1 O3 2.427(3) . ?
N1 Ni1 2.040(3) . ?
N2 Ni1 2.012(4) . ?
N3 Ni1 2.096(4) . ?
Ni1 O1 2.008(3) . ?
Ni1 O2 2.040(3) . ?
Ni1 O4 2.190(3) . ?
O4 H4A 0.858(14) . ?
O5 H5A 0.8200 . ?

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 C1 C2 118.1(3) . . ?
O1 C1 C6 123.5(4) . . ?
C2 C1 C6 118.3(4) . . ?
O3 C2 C3 124.8(4) . . ?
O3 C2 C1 113.4(3) . . ?
C3 C2 C1 121.8(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C7 124.5(4) . . ?
C5 C6 C7 116.9(4) . . ?
N1 C7 C6 127.7(4) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N1 C8 C9 116.0(4) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C8 116.8(5) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 N2 114.8(4) . . ?
C9 C10 H10A 108.6 . . ?
N2 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
N2 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C12 128.4(4) . . ?
N2 C11 H11 115.8 . . ?
C12 C11 H11 115.8 . . ?
C13 C12 C17 118.2(4) . . ?
C13 C12 C11 115.8(4) . . ?
C17 C12 C11 126.0(4) . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
O2 C17 C16 119.3(4) . . ?
O2 C17 C12 122.3(4) . . ?
C16 C17 C12 118.4(4) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 N4 170.3(5) . . ?
N5 C21 N4 168.6(6) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 Mn1 O1 161.23(17) 14 . ?
O1 Mn1 O2 118.03(11) 14 . ?
O1 Mn1 O2 73.26(10) . . ?
O1 Mn1 O2 73.26(10) 14 14 ?
O1 Mn1 O2 118.03(11) . 14 ?
O2 Mn1 O2 112.22(15) . 14 ?
O1 Mn1 O3 68.80(10) 14 14 ?
O1 Mn1 O3 96.32(11) . 14 ?
O2 Mn1 O3 95.07(10) . 14 ?
O2 Mn1 O3 140.55(9) 14 14 ?
O1 Mn1 O3 96.32(11) 14 . ?
O1 Mn1 O3 68.80(10) . . ?
O2 Mn1 O3 140.55(9) . . ?
O2 Mn1 O3 95.07(10) 14 . ?
O3 Mn1 O3 78.99(14) 14 . ?
C7 N1 C8 116.1(4) . . ?
C7 N1 Ni1 124.6(3) . . ?
C8 N1 Ni1 119.2(3) . . ?
C11 N2 C10 117.1(4) . . ?
C11 N2 Ni1 123.4(3) . . ?
C10 N2 Ni1 119.2(3) . . ?
C20 N3 Ni1 173.9(4) . . ?
C21 N4 C20 124.8(5) . . ?
O1 Ni1 N2 170.10(13) . . ?
O1 Ni1 O2 77.55(10) . . ?
N2 Ni1 O2 92.61(13) . . ?
O1 Ni1 N1 90.90(12) . . ?
N2 Ni1 N1 98.76(15) . . ?
O2 Ni1 N1 166.91(13) . . ?
O1 Ni1 N3 93.45(14) . . ?
N2 Ni1 N3 88.61(16) . . ?
O2 Ni1 N3 96.21(14) . . ?
N1 Ni1 N3 90.54(16) . . ?
O1 Ni1 O4 89.35(12) . . ?
N2 Ni1 O4 89.49(14) . . ?
O2 Ni1 O4 89.33(11) . . ?
N1 Ni1 O4 84.34(14) . . ?
N3 Ni1 O4 174.21(14) . . ?
C1 O1 Ni1 127.4(2) . . ?
C1 O1 Mn1 125.7(2) . . ?
Ni1 O1 Mn1 106.40(12) . . ?
C17 O2 Ni1 126.5(2) . . ?
C17 O2 Mn1 129.6(2) . . ?
Ni1 O2 Mn1 102.61(11) . . ?
C2 O3 C18 116.4(3) . . ?
C2 O3 Mn1 113.3(2) . . ?
C18 O3 Mn1 127.6(3) . . ?
C19 O4 Ni1 125.5(3) . . ?
C19 O4 H4A 106(2) . . ?
Ni1 O4 H4A 123(2) . . ?
C22 O5 H5A 109.5 . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.157


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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2050897'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-03-01 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            'C38 H44 Mn2 N16 Ni2 O8'
_chemical_formula_weight         1080.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   10.4335(9)
_cell_length_b                   17.4093(15)
_cell_length_c                   12.3375(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.680(5)
_cell_angle_gamma                90
_cell_volume                     2240.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13367
_cell_measurement_theta_min      2.023
_cell_measurement_theta_max      25.499

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    1.448
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_T_max  0.629
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13367
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         25.499
_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             4171
_reflns_number_gt                3200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4171
_refine_ls_number_parameters     303
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6387(4) 0.44943(19) 0.7575(2) 0.0357(8) Uani 1 1 d . . . . .
C2 C 0.7650(4) 0.4771(2) 0.7466(3) 0.0395(9) Uani 1 1 d . . . . .
C3 C 0.8470(5) 0.4835(3) 0.8331(3) 0.0603(12) Uani 1 1 d . . . . .
H3 H 0.929804 0.501893 0.823862 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8046(5) 0.4620(3) 0.9360(3) 0.0736(15) Uani 1 1 d . . . . .
H4A H 0.859805 0.465669 0.995527 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6831(5) 0.4356(3) 0.9491(3) 0.0635(13) Uani 1 1 d . . . . .
H5 H 0.655954 0.422561 1.018208 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5974(4) 0.4276(2) 0.8612(3) 0.0452(10) Uani 1 1 d . . . . .
C7 C 0.4710(5) 0.3996(2) 0.8824(3) 0.0527(11) Uani 1 1 d . . . . .
H7 H 0.451638 0.392412 0.955080 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2571(5) 0.3582(3) 0.8613(3) 0.0693(14) Uani 1 1 d . . . . .
H8A H 0.272145 0.338561 0.933910 0.083 Uiso 1 1 calc R U . . .
H8B H 0.201348 0.402574 0.867088 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1901(6) 0.2980(4) 0.7959(4) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.248368 0.255019 0.788329 0.116 Uiso 1 1 calc R U . . .
H9B H 0.117720 0.279994 0.837514 0.116 Uiso 1 1 calc R U . . .
C10 C 0.1425(5) 0.3184(4) 0.6874(3) 0.0879(18) Uani 1 1 d . . . . .
H10A H 0.090723 0.364490 0.692724 0.105 Uiso 1 1 calc R U . . .
H10B H 0.087279 0.277414 0.661122 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2267(4) 0.3038(2) 0.5134(3) 0.0584(12) Uani 1 1 d . . . . .
H11 H 0.154913 0.272749 0.504206 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3052(4) 0.3144(2) 0.4182(3) 0.0451(9) Uani 1 1 d . . . . .
C13 C 0.2714(5) 0.2687(3) 0.3272(3) 0.0651(13) Uani 1 1 d . . . . .
H13 H 0.207034 0.232129 0.333542 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3315(5) 0.2775(3) 0.2305(4) 0.0682(13) Uani 1 1 d . . . . .
H14 H 0.308738 0.246597 0.171864 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4247(4) 0.3315(2) 0.2199(3) 0.0530(11) Uani 1 1 d . . . . .
H15 H 0.464261 0.338047 0.153370 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4610(4) 0.3765(2) 0.3067(3) 0.0416(9) Uani 1 1 d . . . . .
H16 H 0.526045 0.412439 0.298308 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4020(4) 0.36910(19) 0.4072(3) 0.0353(8) Uani 1 1 d . . . . .
C18 C 0.9132(4) 0.5345(3) 0.6222(3) 0.0639(13) Uani 1 1 d . . . . .
H18A H 0.920455 0.578793 0.668196 0.096 Uiso 1 1 calc R U . . .
H18B H 0.917146 0.550184 0.547713 0.096 Uiso 1 1 calc R U . . .
H18C H 0.982314 0.499690 0.637989 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4922(6) 0.2114(3) 0.6314(5) 0.0880(17) Uani 1 1 d D . . . .
H19A H 0.427326 0.198230 0.682672 0.132 Uiso 1 1 calc R U . . .
H19B H 0.568685 0.182586 0.647081 0.132 Uiso 1 1 calc R U . . .
H19C H 0.462317 0.199417 0.559462 0.132 Uiso 1 1 calc R U . . .
Mn1 Mn 0.64099(5) 0.45852(3) 0.51303(4) 0.03343(18) Uani 1 1 d . . . . .
N1 N 0.3818(4) 0.38322(18) 0.8153(2) 0.0470(8) Uani 1 1 d . . . . .
N2 N 0.2435(3) 0.33166(19) 0.6076(2) 0.0514(9) Uani 1 1 d . . . . .
N3 N 0.7123(3) 0.50367(18) 0.3632(2) 0.0405(8) Uani 1 1 d . . . . .
N4 N 0.7574(3) 0.46999(19) 0.2882(2) 0.0460(8) Uani 1 1 d . . . . .
N5 N 0.8005(4) 0.4387(3) 0.2163(3) 0.0809(14) Uani 1 1 d . . . . .
N6 N 0.7216(4) 0.3437(2) 0.5014(3) 0.0521(9) Uani 1 1 d . . . . .
N7 N 0.8119(5) 0.3299(2) 0.4845(3) 0.0556(10) Uani 1 1 d . . . . .
N8 N 0.9207(5) 0.3063(4) 0.4599(5) 0.121(2) Uani 1 1 d . . . . .
Ni1 Ni 0.39812(5) 0.39214(3) 0.65098(3) 0.03562(17) Uani 1 1 d D . . . .
O1 O 0.5658(2) 0.44550(13) 0.66976(16) 0.0352(6) Uani 1 1 d . . . . .
O2 O 0.4382(2) 0.41715(13) 0.48924(16) 0.0318(5) Uani 1 1 d . . . . .
O3 O 0.7940(2) 0.49710(15) 0.64102(17) 0.0435(6) Uani 1 1 d . . . . .
O4 O 0.5192(3) 0.29049(15) 0.6386(2) 0.0555(7) Uani 1 1 d D . . . .
H4 H 0.589(2) 0.2982(11) 0.603(3) 0.083 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.317(4) . ?
C1 C6 1.407(4) . ?
C1 C2 1.411(5) . ?
C2 C3 1.365(5) . ?
C2 O3 1.385(4) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.404(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(6) . ?
C7 N1 1.271(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.491(7) . ?
C8 N1 1.491(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.467(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.468(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.269(5) . ?
C11 C12 1.452(6) . ?
C11 H11 0.9300 . ?
C12 C17 1.396(5) . ?
C12 C13 1.417(5) . ?
C13 C14 1.362(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(5) . ?
C16 H16 0.9300 . ?
C17 O2 1.363(4) . ?
C18 O3 1.425(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.408(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Mn1 O1 2.108(2) . ?
Mn1 N3 2.150(3) . ?
Mn1 N6 2.174(4) . ?
Mn1 O2 2.251(2) . ?
Mn1 O2 2.317(2) 3_666 ?
Mn1 O3 2.331(2) . ?
N1 Ni1 2.042(3) . ?
N2 Ni1 1.994(3) . ?
N3 N4 1.196(4) . ?
N3 Ni1 2.155(3) 3_666 ?
N4 N5 1.138(4) . ?
N6 N7 0.996(5) . ?
N7 N8 1.249(7) . ?
Ni1 O1 1.992(2) . ?
Ni1 O2 2.090(2) . ?
Ni1 O4 2.180(3) . ?
O4 H4 0.863(9) . ?

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 C1 C6 123.6(4) . . ?
O1 C1 C2 118.0(3) . . ?
C6 C1 C2 118.4(3) . . ?
C3 C2 O3 125.0(4) . . ?
C3 C2 C1 122.1(3) . . ?
O3 C2 C1 113.0(3) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 123.4(4) . . ?
N1 C7 C6 128.7(3) . . ?
N1 C7 H7 115.6 . . ?
C6 C7 H7 115.6 . . ?
C9 C8 N1 113.9(4) . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9A 107.7 . . ?
C8 C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
C8 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 N2 114.3(5) . . ?
C9 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 128.3(4) . . ?
N2 C11 H11 115.9 . . ?
C12 C11 H11 115.9 . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 C11 125.5(3) . . ?
C13 C12 C11 115.7(4) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
O2 C17 C12 122.8(3) . . ?
O2 C17 C16 118.8(3) . . ?
C12 C17 C16 118.4(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 Mn1 N3 164.72(11) . . ?
O1 Mn1 N6 96.33(11) . . ?
N3 Mn1 N6 98.13(13) . . ?
O1 Mn1 O2 74.07(8) . . ?
N3 Mn1 O2 109.82(10) . . ?
N6 Mn1 O2 93.50(13) . . ?
O1 Mn1 O2 88.56(8) . 3_666 ?
N3 Mn1 O2 77.00(10) . 3_666 ?
N6 Mn1 O2 175.11(11) . 3_666 ?
O2 Mn1 O2 87.86(8) . 3_666 ?
O1 Mn1 O3 70.67(9) . . ?
N3 Mn1 O3 103.66(10) . . ?
N6 Mn1 O3 92.70(13) . . ?
O2 Mn1 O3 144.66(8) . . ?
O2 Mn1 O3 88.87(9) 3_666 . ?
C7 N1 C8 116.9(3) . . ?
C7 N1 Ni1 124.1(3) . . ?
C8 N1 Ni1 118.9(3) . . ?
C11 N2 C10 117.4(4) . . ?
C11 N2 Ni1 123.3(3) . . ?
C10 N2 Ni1 119.2(3) . . ?
N4 N3 Mn1 129.0(3) . . ?
N4 N3 Ni1 124.4(2) . 3_666 ?
Mn1 N3 Ni1 100.80(12) . 3_666 ?
N5 N4 N3 179.2(4) . . ?
N7 N6 Mn1 127.0(4) . . ?
N6 N7 N8 174.2(6) . . ?
O1 Ni1 N2 169.75(12) . . ?
O1 Ni1 N1 90.20(12) . . ?
N2 Ni1 N1 98.59(13) . . ?
O1 Ni1 O2 80.12(9) . . ?
N2 Ni1 O2 91.40(11) . . ?
N1 Ni1 O2 169.66(12) . . ?
O1 Ni1 N3 94.86(11) . 3_666 ?
N2 Ni1 N3 89.59(13) . 3_666 ?
N1 Ni1 N3 95.37(12) . 3_666 ?
O2 Ni1 N3 81.96(9) . 3_666 ?
O1 Ni1 O4 83.00(10) . . ?
N2 Ni1 O4 91.15(13) . . ?
N1 Ni1 O4 93.60(12) . . ?
O2 Ni1 O4 88.83(10) . . ?
N3 Ni1 O4 170.78(10) 3_666 . ?
C1 O1 Ni1 128.1(2) . . ?
C1 O1 Mn1 122.0(2) . . ?
Ni1 O1 Mn1 106.23(9) . . ?
C17 O2 Ni1 121.6(2) . . ?
C17 O2 Mn1 123.0(2) . . ?
Ni1 O2 Mn1 98.08(9) . . ?
C17 O2 Mn1 118.0(2) . 3_666 ?
Ni1 O2 Mn1 97.51(9) . 3_666 ?
Mn1 O2 Mn1 92.14(8) . 3_666 ?
C2 O3 C18 118.0(3) . . ?
C2 O3 Mn1 114.1(2) . . ?
C18 O3 Mn1 127.8(2) . . ?
C19 O4 Ni1 133.1(3) . . ?
C19 O4 H4 106.8(14) . . ?
Ni1 O4 H4 113.7(14) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.126





