# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2171107'
loop_
_audit_author_name
_audit_author_address
'Prof. Ashutosh Ghosh'
;Department of Chemistry, University of Calcutta
India
;
_audit_update_record             
;
2022-07-24 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H70 Mn3 N4 Ni2 O16'
_chemical_formula_sum            'C92 H70 Mn3 N4 Ni2 O16'
_chemical_formula_weight         1769.76
_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'

_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                   11.670(3)
_cell_length_b                   11.841(3)
_cell_length_c                   15.414(4)
_cell_angle_alpha                103.069(7)
_cell_angle_beta                 107.134(8)
_cell_angle_gamma                105.422(8)
_cell_volume                     1851.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.269
_cell_measurement_theta_min      2.181
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18734
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.269
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      120.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4939
_reflns_number_total             7817
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+8.9335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C18(H18), C11(H11), C20(H20), C21(H21), C15(H15),
 C42(H42), C23(H23), C5(H5), C38(H38), C35(H35), C39(H39), C6(H6), C37(H37),
 C28(H28), C36(H36), C8(H8), C46(H46), C44(H44), C2(H2), C3(H3), C45(H45),
 C43(H43), C7(H7), C32(H32), C29(H29), C30(H30), C31(H31)
;
_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
Ni1 Ni 0.77089(8) 0.72160(7) 0.98651(5) 0.0282(2) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.0274(3) Uani 1 2 d S T P . .
Mn1 Mn 0.63729(9) 0.58365(8) 0.75495(6) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.6086(4) 0.6433(4) 0.8902(3) 0.0295(9) Uani 1 1 d . . . . .
O6 O 0.5356(4) 0.6928(4) 0.5562(3) 0.0333(10) Uani 1 1 d . . . . .
O7 O 0.7785(4) 0.4849(4) 0.7426(3) 0.0373(10) Uani 1 1 d . . . . .
O4 O 0.4048(4) 0.4561(4) 0.5974(3) 0.0335(10) Uani 1 1 d . . . . .
O1 O 0.8121(4) 0.7274(4) 0.8784(3) 0.0310(9) Uani 1 1 d . . . . .
O3 O 0.4938(4) 0.4081(4) 0.7255(3) 0.0363(10) Uani 1 1 d . . . . .
O8 O 0.6746(4) 0.5227(4) 0.6157(3) 0.0332(10) Uani 1 1 d . . . . .
O5 O 0.5966(4) 0.7302(4) 0.7157(3) 0.0369(10) Uani 1 1 d . . . . .
N1 N 0.9438(5) 0.8125(5) 1.0717(3) 0.0305(11) Uani 1 1 d . . . . .
N2 N 0.7026(5) 0.6881(4) 1.0789(3) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.5870(5) 0.8963(5) 0.6585(4) 0.0282(13) Uani 1 1 d . . . . .
C22 C 0.2569(6) 0.6290(5) 0.9047(4) 0.0312(13) Uani 1 1 d . . . . .
C17 C 0.3547(6) 0.6306(5) 0.9871(4) 0.0295(13) Uani 1 1 d . . . . .
C40 C 0.7545(6) 0.4785(5) 0.6564(4) 0.0297(13) Uani 1 1 d . . . . .
C25 C 0.4982(6) 0.6388(5) 0.8973(4) 0.0291(13) Uani 1 1 d . . . . .
C19 C 0.2006(6) 0.6088(5) 1.0654(4) 0.0311(13) Uani 1 1 d . . . . .
H19 H 0.180695 0.599595 1.119489 0.037 Uiso 1 1 calc R . . . .
C24 C 0.3955(6) 0.6310(5) 0.8148(4) 0.0333(14) Uani 1 1 d . . . . .
H24 H 0.407388 0.626651 0.755957 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3203(6) 0.6191(5) 1.0665(4) 0.0333(14) Uani 1 1 d . . . . .
H18 H 0.382555 0.618594 1.122200 0.040 Uiso 1 1 calc R . . . .
C41 C 0.8245(6) 0.4239(5) 0.6025(4) 0.0307(13) Uani 1 1 d . . . . .
C11 C 1.0327(6) 0.8669(5) 1.0451(4) 0.0315(13) Uani 1 1 d . . . . .
H11 H 1.113254 0.915551 1.095838 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1065(6) 0.6116(5) 0.9851(5) 0.0363(15) Uani 1 1 d . . . . .
H20 H 0.024062 0.606720 0.985448 0.044 Uiso 1 1 calc R . . . .
C33 C 0.5708(6) 0.7630(5) 0.6413(4) 0.0296(13) Uani 1 1 d . . . . .
C21 C 0.1351(6) 0.6214(5) 0.9063(4) 0.0352(15) Uani 1 1 d . . . . .
H21 H 0.071574 0.623126 0.851866 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5816(6) 0.6555(5) 1.0666(4) 0.0286(13) Uani 1 1 d . . . . .
H15 H 0.560438 0.639373 1.118665 0.034 Uiso 1 1 calc R . . . .
C4 C 1.1454(6) 0.9025(6) 0.8442(4) 0.0345(14) Uani 1 1 d . . . . .
C27 C 0.3150(6) 0.2498(5) 0.5956(4) 0.0307(13) Uani 1 1 d . . . . .
C42 C 0.9310(7) 0.4005(6) 0.6497(5) 0.0382(15) Uani 1 1 d . . . . .
H42 H 0.957047 0.414995 0.716954 0.046 Uiso 1 1 calc R . . . .
C9 C 1.1434(6) 0.9258(5) 0.9374(4) 0.0331(14) Uani 1 1 d . . . . .
C26 C 0.4098(6) 0.3788(5) 0.6425(4) 0.0309(13) Uani 1 1 d . . . . .
C23 C 0.2821(6) 0.6296(6) 0.8204(4) 0.0325(14) Uani 1 1 d . . . . .
H23 H 0.216886 0.629122 0.765939 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4771(6) 0.6414(5) 0.9827(4) 0.0283(13) Uani 1 1 d . . . . .
C1 C 0.9163(6) 0.7897(5) 0.8709(4) 0.0301(13) Uani 1 1 d . . . . .
C5 C 1.2594(6) 0.9531(6) 0.8303(5) 0.0392(15) Uani 1 1 d . . . . .
H5 H 1.258894 0.935458 0.766907 0.047 Uiso 1 1 calc R . . . .
C38 C 0.6364(7) 1.0801(6) 0.6133(5) 0.0416(16) Uani 1 1 d . . . . .
H38 H 0.653970 1.118928 0.568708 0.050 Uiso 1 1 calc R . . . .
C35 C 0.5851(6) 0.9658(6) 0.7431(4) 0.0348(14) Uani 1 1 d . . . . .
H35 H 0.565571 0.926735 0.787120 0.042 Uiso 1 1 calc R . . . .
C10 C 1.0281(6) 0.8652(5) 0.9506(4) 0.0312(14) Uani 1 1 d . . . . .
C39 C 0.6094(6) 0.9536(6) 0.5933(5) 0.0373(15) Uani 1 1 d . . . . .
H39 H 0.606360 0.905469 0.533750 0.045 Uiso 1 1 calc R . . . .
C6 C 1.3706(7) 1.0270(6) 0.9064(5) 0.0411(16) Uani 1 1 d . . . . .
H6 H 1.447963 1.058094 0.896578 0.049 Uiso 1 1 calc R . . . .
C37 C 0.6375(7) 1.1494(6) 0.6996(5) 0.0434(17) Uani 1 1 d . . . . .
H37 H 0.656033 1.236253 0.714465 0.052 Uiso 1 1 calc R . . . .
C28 C 0.3261(7) 0.1593(6) 0.6378(4) 0.0374(15) Uani 1 1 d . . . . .
H28 H 0.391110 0.181029 0.699303 0.045 Uiso 1 1 calc R . . . .
C36 C 0.6115(7) 1.0915(6) 0.7634(5) 0.0437(17) Uani 1 1 d . . . . .
H36 H 0.611774 1.138876 0.822179 0.052 Uiso 1 1 calc R . . . .
C8 C 1.2585(6) 1.0091(6) 1.0144(5) 0.0355(14) Uani 1 1 d . . . . .
H8 H 1.259424 1.032747 1.077860 0.043 Uiso 1 1 calc R . . . .
C46 C 0.7860(7) 0.3983(7) 0.5034(5) 0.0430(17) Uani 1 1 d . . . . .
H46 H 0.713279 0.414550 0.469395 0.052 Uiso 1 1 calc R . . . .
C44 C 0.9601(8) 0.3308(7) 0.5028(5) 0.0499(19) Uani 1 1 d . . . . .
H44 H 1.007252 0.299738 0.468869 0.060 Uiso 1 1 calc R . . . .
C2 C 0.9183(6) 0.7773(5) 0.7763(4) 0.0337(14) Uani 1 1 d . . . . .
H2 H 0.841200 0.732514 0.721333 0.040 Uiso 1 1 calc R . . . .
C3 C 1.0285(7) 0.8288(6) 0.7650(4) 0.0373(15) Uani 1 1 d . . . . .
H3 H 1.027991 0.815232 0.701686 0.045 Uiso 1 1 calc R . . . .
C45 C 0.8522(8) 0.3500(8) 0.4547(5) 0.054(2) Uani 1 1 d . . . . .
H45 H 0.822843 0.329695 0.386744 0.065 Uiso 1 1 calc R . . . .
C43 C 1.0003(7) 0.3568(7) 0.6015(5) 0.0449(17) Uani 1 1 d . . . . .
H43 H 1.075579 0.344348 0.635602 0.054 Uiso 1 1 calc R . . . .
C7 C 1.3688(7) 1.0561(6) 0.9986(5) 0.0421(17) Uani 1 1 d . . . . .
H7 H 1.445351 1.109578 1.051694 0.051 Uiso 1 1 calc R . . . .
C32 C 0.2207(6) 0.2160(6) 0.5058(5) 0.0374(15) Uani 1 1 d . . . . .
H32 H 0.213692 0.276740 0.475484 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7880(6) 0.6921(6) 1.1728(4) 0.0361(15) Uani 1 1 d . . . . .
H14A H 0.821811 0.623892 1.163096 0.043 Uiso 1 1 calc R . . . .
H14B H 0.738410 0.679785 1.214320 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8986(6) 0.8151(6) 1.2221(4) 0.0352(14) Uani 1 1 d . . . . .
H13A H 0.865171 0.883376 1.220105 0.042 Uiso 1 1 calc R . . . .
H13B H 0.941392 0.824223 1.290448 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2429(7) 0.0378(6) 0.5908(5) 0.0466(18) Uani 1 1 d . . . . .
H29 H 0.250831 -0.023681 0.620120 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1488(7) 0.0054(6) 0.5018(5) 0.0481(19) Uani 1 1 d . . . . .
H30 H 0.092197 -0.078313 0.469332 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1366(6) 0.0949(6) 0.4596(5) 0.0447(17) Uani 1 1 d . . . . .
H31 H 0.070329 0.073219 0.398682 0.054 Uiso 1 1 calc R . . . .
C12 C 0.9941(7) 0.8249(8) 1.1755(5) 0.0491(19) Uani 1 1 d . . . . .
H12A H 1.031406 0.759984 1.182348 0.059 Uiso 1 1 calc R . . . .
H12B H 1.064551 0.906416 1.210870 0.059 Uiso 1 1 calc R . . . .


_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 O2 1.854(4) . ?
Ni1 O1 1.876(4) . ?
Ni1 N1 1.897(5) . ?
Ni1 N2 1.892(5) . ?
Mn2 O6 2.127(4) . ?
Mn2 O6 2.127(4) 2_666 ?
Mn2 O4 2.188(4) . ?
Mn2 O4 2.188(4) 2_666 ?
Mn2 O8 2.181(4) 2_666 ?
Mn2 O8 2.181(4) . ?
Mn1 O2 2.198(4) . ?
Mn1 O7 2.286(4) . ?
Mn1 O1 2.254(4) . ?
Mn1 O3 2.147(4) . ?
Mn1 O8 2.309(4) . ?
Mn1 O5 2.085(4) . ?
O2 C25 1.312(7) . ?
O6 C33 1.260(6) . ?
O7 C40 1.254(7) . ?
O4 C26 1.271(7) . ?
O1 C1 1.296(7) . ?
O3 C26 1.264(7) . ?
O8 C40 1.265(7) . ?
O5 C33 1.271(7) . ?
N1 C11 1.294(8) . ?
N1 C12 1.490(8) . ?
N2 C15 1.303(8) . ?
N2 C14 1.478(7) . ?
C34 C33 1.491(8) . ?
C34 C35 1.386(8) . ?
C34 C39 1.380(8) . ?
C22 C17 1.428(8) . ?
C22 C21 1.408(9) . ?
C22 C23 1.416(8) . ?
C17 C18 1.419(8) . ?
C17 C16 1.423(9) . ?
C40 C41 1.487(9) . ?
C25 C24 1.432(8) . ?
C25 C16 1.404(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.363(9) . ?
C19 C20 1.406(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.348(9) . ?
C18 H18 0.9500 . ?
C41 C42 1.375(9) . ?
C41 C46 1.394(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.438(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(9) . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.433(8) . ?
C4 C9 1.408(8) . ?
C4 C5 1.406(9) . ?
C4 C3 1.420(9) . ?
C27 C26 1.486(8) . ?
C27 C28 1.389(8) . ?
C27 C32 1.380(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(9) . ?
C9 C10 1.442(9) . ?
C9 C8 1.419(9) . ?
C23 H23 0.9500 . ?
C1 C10 1.396(8) . ?
C1 C2 1.440(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C38 C37 1.390(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(8) . ?
C39 H39 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.393(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.379(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(9) . ?
C36 H36 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.375(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(10) . ?
C44 C43 1.385(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(9) . ?
C3 H3 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.380(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.487(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(10) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O1 79.99(18) . . ?
O2 Ni1 N1 171.41(19) . . ?
O2 Ni1 N2 90.3(2) . . ?
O1 Ni1 N1 92.1(2) . . ?
O1 Ni1 N2 169.0(2) . . ?
N2 Ni1 N1 97.9(2) . . ?
O6 Mn2 O6 180.0 . 2_666 ?
O6 Mn2 O4 87.66(15) 2_666 . ?
O6 Mn2 O4 92.34(15) . . ?
O6 Mn2 O4 92.34(15) 2_666 2_666 ?
O6 Mn2 O4 87.66(15) . 2_666 ?
O6 Mn2 O8 90.34(16) 2_666 . ?
O6 Mn2 O8 89.66(16) . . ?
O6 Mn2 O8 90.34(16) . 2_666 ?
O6 Mn2 O8 89.66(16) 2_666 2_666 ?
O4 Mn2 O4 180.0 2_666 . ?
O8 Mn2 O4 95.26(16) 2_666 . ?
O8 Mn2 O4 84.74(16) 2_666 2_666 ?
O8 Mn2 O4 95.26(16) . 2_666 ?
O8 Mn2 O4 84.74(16) . . ?
O8 Mn2 O8 180.0(2) . 2_666 ?
O2 Mn1 O7 121.70(15) . . ?
O2 Mn1 O1 65.14(15) . . ?
O2 Mn1 O8 178.11(15) . . ?
O7 Mn1 O8 56.80(14) . . ?
O1 Mn1 O7 82.59(16) . . ?
O1 Mn1 O8 113.15(16) . . ?
O3 Mn1 O2 86.19(16) . . ?
O3 Mn1 O7 89.26(17) . . ?
O3 Mn1 O1 139.00(15) . . ?
O3 Mn1 O8 94.86(16) . . ?
O5 Mn1 O2 91.51(16) . . ?
O5 Mn1 O7 135.89(17) . . ?
O5 Mn1 O1 87.29(16) . . ?
O5 Mn1 O3 123.90(18) . . ?
O5 Mn1 O8 89.21(16) . . ?
Ni1 O2 Mn1 106.38(19) . . ?
C25 O2 Ni1 127.6(3) . . ?
C25 O2 Mn1 125.3(3) . . ?
C33 O6 Mn2 130.9(4) . . ?
C40 O7 Mn1 92.1(4) . . ?
C26 O4 Mn2 130.0(4) . . ?
Ni1 O1 Mn1 103.45(18) . . ?
C1 O1 Ni1 131.3(4) . . ?
C1 O1 Mn1 125.1(4) . . ?
C26 O3 Mn1 108.1(4) . . ?
Mn2 O8 Mn1 104.89(18) . . ?
C40 O8 Mn2 150.5(4) . . ?
C40 O8 Mn1 90.7(3) . . ?
C33 O5 Mn1 138.5(4) . . ?
C11 N1 Ni1 123.6(4) . . ?
C11 N1 C12 112.3(5) . . ?
C12 N1 Ni1 124.1(4) . . ?
C15 N2 Ni1 125.5(4) . . ?
C15 N2 C14 114.4(5) . . ?
C14 N2 Ni1 120.1(4) . . ?
C35 C34 C33 119.6(5) . . ?
C39 C34 C33 121.2(5) . . ?
C39 C34 C35 119.2(6) . . ?
C21 C22 C17 120.2(6) . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 C17 119.2(6) . . ?
C18 C17 C22 116.6(6) . . ?
C18 C17 C16 125.4(6) . . ?
C16 C17 C22 117.9(5) . . ?
O7 C40 O8 120.4(6) . . ?
O7 C40 C41 120.1(5) . . ?
O8 C40 C41 119.4(5) . . ?
O2 C25 C24 118.8(5) . . ?
O2 C25 C16 122.5(5) . . ?
C16 C25 C24 118.8(6) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(6) . . ?
C19 C18 H18 118.9 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 C46 118.3(6) . . ?
C46 C41 C40 120.9(6) . . ?
N1 C11 H11 115.1 . . ?
N1 C11 C10 129.9(6) . . ?
C10 C11 H11 115.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
O6 C33 O5 125.3(5) . . ?
O6 C33 C34 118.6(5) . . ?
O5 C33 C34 116.1(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
N2 C15 H15 116.6 . . ?
N2 C15 C16 126.8(5) . . ?
C16 C15 H15 116.6 . . ?
C9 C4 C3 118.1(6) . . ?
C5 C4 C9 120.8(6) . . ?
C5 C4 C3 121.1(6) . . ?
C28 C27 C26 120.6(6) . . ?
C32 C27 C26 120.3(5) . . ?
C32 C27 C28 118.9(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C4 C9 C10 119.8(6) . . ?
C4 C9 C8 116.7(6) . . ?
C8 C9 C10 123.4(6) . . ?
O4 C26 C27 119.0(5) . . ?
O3 C26 O4 122.0(5) . . ?
O3 C26 C27 119.1(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(6) . . ?
C24 C23 H23 118.9 . . ?
C17 C16 C15 119.9(5) . . ?
C25 C16 C17 121.3(5) . . ?
C25 C16 C15 118.8(6) . . ?
O1 C1 C10 122.9(5) . . ?
O1 C1 C2 118.6(5) . . ?
C10 C1 C2 118.4(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.1(6) . . ?
C37 C38 H38 120.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C1 C10 C11 119.1(6) . . ?
C1 C10 C9 120.2(5) . . ?
C34 C39 C38 121.2(6) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(7) . . ?
C7 C6 H6 120.5 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.8 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.5 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(7) . . ?
C45 C46 H46 119.7 . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(6) . . ?
C2 C3 H3 118.8 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.7 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 C13 110.8(5) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 C14 111.7(6) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
N1 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 N1 115.7(6) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2171109'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15A           
RESPONSE: This alert arries as H15A could not be located 
ideally due to the poor quality of crystal  
;
# end Validation Reply Form
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H72 Cu2 Mn3 N10 O28, 2(H2 O)'
_chemical_formula_sum            'C96 H76 Cu2 Mn3 N10 O30'
_chemical_formula_weight         2141.56
_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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.202(3)
_cell_length_b                   26.949(6)
_cell_length_c                   12.759(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.391(8)
_cell_angle_gamma                90
_cell_volume                     4531.4(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      131.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7037
_reflns_number_total             8251
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.028
_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)+(0.0954P)²+5.4135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1614
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Free rotating group:
 O15(H15A,H15B)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C28(H28), C23(H23), C8(H8), C24(H24), C32(H32), C31(H31), C3(H3),
 C30(H30), C46(H46), C18(H18), C42(H42), C35(H35), C39(H39), C19(H19), C21(H21),
  C44(H44), C20(H20), C45(H45), C5(H5), C7(H7), C6(H6), C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.26360(4) 0.52103(2) 0.60037(4) 0.01953(15) Uani 1 1 d . . . . .
Mn2 Mn 0.000000 0.500000 0.500000 0.01942(18) Uani 1 2 d S T P . .
O2 O 0.41217(18) 0.52063(8) 0.67933(18) 0.0218(5) Uani 1 1 d . . . . .
O8 O 0.13666(18) 0.55050(8) 0.48422(17) 0.0230(5) Uani 1 1 d . . . . .
O1 O 0.29665(17) 0.59792(8) 0.64940(18) 0.0220(5) Uani 1 1 d . . . . .
O4 O 0.01537(18) 0.50507(9) 0.66970(18) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.2639(2) 0.44697(9) 0.54284(19) 0.0280(6) Uani 1 1 d . . . . .
O7 O 0.29654(19) 0.55053(9) 0.44209(18) 0.0269(5) Uani 1 1 d . . . . .
O3 O 0.17890(18) 0.50088(9) 0.72654(18) 0.0254(5) Uani 1 1 d . . . . .
O6 O 0.09659(19) 0.43639(9) 0.5086(2) 0.0290(6) Uani 1 1 d . . . . .
N2 N 0.5829(2) 0.57620(10) 0.7379(2) 0.0219(6) Uani 1 1 d . . . . .
O10 O 0.1418(2) 0.36013(12) 1.1145(2) 0.0445(7) Uani 1 1 d . . . . .
N1 N 0.4534(2) 0.66469(10) 0.6856(2) 0.0230(6) Uani 1 1 d . . . . .
O9 O 0.2582(2) 0.38348(13) 1.0150(3) 0.0524(9) Uani 1 1 d . . . . .
N3 N 0.1706(2) 0.38422(12) 1.0402(2) 0.0302(7) Uani 1 1 d . . . . .
C25 C 0.4482(3) 0.48912(12) 0.7536(3) 0.0207(7) Uani 1 1 d . . . . .
C34 C 0.2010(3) 0.36578(12) 0.5182(3) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.5371(3) 0.49754(12) 0.8143(3) 0.0207(7) Uani 1 1 d . . . . .
C26 C 0.0853(3) 0.49362(12) 0.7349(3) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.2228(3) 0.70875(12) 0.7953(3) 0.0237(7) Uani 1 1 d . . . . .
C1 C 0.2405(3) 0.63228(12) 0.6934(2) 0.0202(7) Uani 1 1 d . . . . .
O13 O -0.0624(3) 0.68662(13) 0.1288(3) 0.0628(10) Uani 1 1 d . . . . .
C27 C 0.0573(3) 0.46820(12) 0.8353(3) 0.0214(7) Uani 1 1 d . . . . .
C10 C 0.2804(3) 0.67736(12) 0.7299(2) 0.0207(7) Uani 1 1 d . . . . .
C40 C 0.2058(3) 0.56380(12) 0.4247(2) 0.0227(7) Uani 1 1 d . . . . .
C15 C 0.6107(2) 0.53472(12) 0.7805(2) 0.0207(7) Uani 1 1 d . . . . .
C2 C 0.1343(3) 0.62350(13) 0.7016(3) 0.0246(7) Uani 1 1 d . . . . .
H2 H 0.104141 0.594911 0.669289 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6612(3) 0.60912(13) 0.6985(3) 0.0273(8) Uani 1 1 d . . . . .
H14A H 0.666502 0.603089 0.622483 0.033 Uiso 1 1 calc R . . . .
H14B H 0.727582 0.600914 0.734512 0.033 Uiso 1 1 calc R . . . .
C28 C 0.1288(3) 0.44104(12) 0.8939(3) 0.0227(7) Uani 1 1 d . . . . .
H28 H 0.197362 0.439605 0.875386 0.027 Uiso 1 1 calc R . . . .
C23 C 0.4239(3) 0.41075(12) 0.8420(3) 0.0255(8) Uani 1 1 d . . . . .
H23 H 0.388496 0.380214 0.846689 0.031 Uiso 1 1 calc R . . . .
C41 C 0.1796(3) 0.59713(12) 0.3331(3) 0.0258(8) Uani 1 1 d . . . . .
C11 C 0.3788(3) 0.69492(12) 0.6940(3) 0.0229(7) Uani 1 1 d . . . . .
C8 C 0.2667(3) 0.74835(13) 0.8551(3) 0.0304(8) Uani 1 1 d . . . . .
H8 H 0.336328 0.756202 0.849432 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5635(3) 0.46492(13) 0.9018(3) 0.0218(7) Uani 1 1 d . . . . .
C33 C 0.1856(3) 0.42101(12) 0.5237(3) 0.0230(7) Uani 1 1 d . . . . .
C24 C 0.3938(3) 0.44401(13) 0.7669(3) 0.0257(7) Uani 1 1 d . . . . .
H24 H 0.335404 0.437172 0.722214 0.031 Uiso 1 1 calc R . . . .
C32 C -0.0422(3) 0.47106(13) 0.8655(3) 0.0251(7) Uani 1 1 d . . . . .
H32 H -0.090926 0.489600 0.824038 0.030 Uiso 1 1 calc R . . . .
C29 C 0.0965(3) 0.41570(13) 0.9817(3) 0.0244(7) Uani 1 1 d . . . . .
C31 C -0.0710(3) 0.44716(14) 0.9553(3) 0.0288(8) Uani 1 1 d . . . . .
H31 H -0.138279 0.450548 0.977029 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0759(3) 0.65501(14) 0.7544(3) 0.0279(8) Uani 1 1 d . . . . .
H3 H 0.005168 0.648863 0.755624 0.034 Uiso 1 1 calc R . . . .
O14 O -0.1030(3) 0.65673(17) 0.2755(3) 0.0716(12) Uani 1 1 d . . . . .
C30 C -0.0011(3) 0.41835(14) 1.0131(3) 0.0287(8) Uani 1 1 d . . . . .
H30 H -0.020313 0.400754 1.073373 0.034 Uiso 1 1 calc R . . . .
C48 C 0.7207(3) 0.51939(13) 0.7851(3) 0.0274(8) Uani 1 1 d . . . . .
H48A H 0.746574 0.521788 0.714873 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.726965 0.485090 0.810184 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.760113 0.541339 0.833312 0.041 Uiso 1 1 calc GR . . . .
C46 C 0.2545(3) 0.60917(14) 0.2640(3) 0.0314(8) Uani 1 1 d . . . . .
H46 H 0.321337 0.596489 0.275915 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1182(3) 0.69722(13) 0.8081(3) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.6401(3) 0.47659(14) 0.9808(3) 0.0288(8) Uani 1 1 d . . . . .
H18 H 0.674833 0.507379 0.977940 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5495(3) 0.68312(13) 0.6478(3) 0.0313(8) Uani 1 1 d . . . . .
H12A H 0.550061 0.719849 0.649555 0.038 Uiso 1 1 calc R . . . .
H12B H 0.555756 0.672465 0.574177 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5072(3) 0.42080(13) 0.9136(3) 0.0258(8) Uani 1 1 d . . . . .
C47 C 0.3829(3) 0.74814(13) 0.6553(3) 0.0293(8) Uani 1 1 d . . . . .
H47A H 0.432105 0.766914 0.699997 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.315654 0.763361 0.658125 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.403445 0.748494 0.582732 0.044 Uiso 1 1 calc GR . . . .
C42 C 0.0828(3) 0.61599(12) 0.3171(3) 0.0278(8) Uani 1 1 d . . . . .
H42 H 0.031443 0.608053 0.363478 0.033 Uiso 1 1 calc R . . . .
C35 C 0.2874(3) 0.34406(15) 0.5630(3) 0.0338(9) Uani 1 1 d . . . . .
H35 H 0.338193 0.363381 0.599703 0.041 Uiso 1 1 calc R . . . .
N5 N -0.0408(3) 0.66501(13) 0.2123(3) 0.0460(9) Uani 1 1 d . . . . .
C13 C 0.6385(3) 0.66332(13) 0.7156(3) 0.0295(8) Uani 1 1 d . . . . .
H13A H 0.699590 0.682965 0.701529 0.035 Uiso 1 1 calc R . . . .
H13B H 0.624554 0.668297 0.790298 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1272(3) 0.33678(15) 0.4665(4) 0.0394(10) Uani 1 1 d . . . . .
H39 H 0.066952 0.351755 0.436928 0.047 Uiso 1 1 calc R . . . .
C19 C 0.6648(3) 0.44421(15) 1.0613(3) 0.0317(9) Uani 1 1 d . . . . .
H19 H 0.717070 0.452505 1.112608 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5346(3) 0.38761(15) 0.9971(3) 0.0329(9) Uani 1 1 d . . . . .
H21 H 0.498348 0.357438 1.003790 0.039 Uiso 1 1 calc R . . . .
C44 C 0.1355(4) 0.65909(14) 0.1624(3) 0.0409(11) Uani 1 1 d . . . . .
H44 H 0.119450 0.680652 0.104873 0.049 Uiso 1 1 calc R . . . .
C20 C 0.6134(3) 0.39908(16) 1.0681(3) 0.0347(9) Uani 1 1 d . . . . .
H20 H 0.633051 0.376199 1.122162 0.042 Uiso 1 1 calc R . . . .
C45 C 0.2312(4) 0.63957(14) 0.1783(3) 0.0375(10) Uani 1 1 d . . . . .
H45 H 0.281556 0.646905 0.130401 0.045 Uiso 1 1 calc R . . . .
N4 N 0.3922(4) 0.27062(19) 0.5975(5) 0.0737(17) Uani 1 1 d . . . . .
C43 C 0.0627(3) 0.64666(13) 0.2321(3) 0.0343(9) Uani 1 1 d . . . . .
C5 C 0.0620(3) 0.72688(15) 0.8753(3) 0.0354(9) Uani 1 1 d . . . . .
H5 H -0.007835 0.719990 0.882159 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2097(3) 0.77561(15) 0.9213(3) 0.0370(9) Uani 1 1 d . . . . .
H7 H 0.240619 0.801834 0.961426 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1065(3) 0.76508(15) 0.9303(3) 0.0411(10) Uani 1 1 d . . . . .
H6 H 0.067555 0.784714 0.974914 0.049 Uiso 1 1 calc R . . . .
O11 O 0.4416(5) 0.2932(2) 0.6628(5) 0.121(2) Uani 1 1 d . . . . .
C36 C 0.2982(4) 0.29300(15) 0.5530(4) 0.0461(12) Uani 1 1 d . . . . .
C37 C 0.2275(4) 0.26375(16) 0.5006(5) 0.0628(17) Uani 1 1 d . . . . .
H37 H 0.237955 0.229040 0.494081 0.075 Uiso 1 1 calc R . . . .
C38 C 0.1410(4) 0.28578(17) 0.4577(5) 0.0606(15) Uani 1 1 d . . . . .
H38 H 0.090267 0.266118 0.421878 0.073 Uiso 1 1 calc R . . . .
O12 O 0.4182(4) 0.23029(15) 0.5661(4) 0.1006(19) Uani 1 1 d . U . . .
Cu1 Cu 0.44143(3) 0.59156(2) 0.69021(3) 0.02054(14) Uani 1 1 d . . . . .
O15 O 0.4937(2) 0.58673(12) 0.4997(2) 0.0435(7) Uani 1 1 d . . . . .
H15A H 0.534843 0.563461 0.481381 0.065 Uiso 1 1 d G . . . .
H15B H 0.435365 0.583194 0.465112 0.065 Uiso 1 1 d G . . . .


_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
Mn1 O2 2.151(2) . ?
Mn1 O8 2.311(2) . ?
Mn1 O1 2.201(2) . ?
Mn1 O5 2.127(2) . ?
Mn1 O7 2.237(2) . ?
Mn1 O3 2.086(2) . ?
Mn2 O8 2.278(2) . ?
Mn2 O8 2.278(2) 3_566 ?
Mn2 O4 2.167(2) 3_566 ?
Mn2 O4 2.167(2) . ?
Mn2 O6 2.135(2) 3_566 ?
Mn2 O6 2.135(2) . ?
O2 C25 1.339(4) . ?
O2 Cu1 1.953(2) . ?
O8 C40 1.272(4) . ?
O1 C1 1.331(4) . ?
O1 Cu1 1.959(2) . ?
O4 C26 1.244(4) . ?
O5 C33 1.260(4) . ?
O7 C40 1.257(4) . ?
O3 C26 1.262(4) . ?
O6 C33 1.251(4) . ?
N2 C15 1.287(4) . ?
N2 C14 1.472(4) . ?
N2 Cu1 1.974(3) . ?
O10 N3 1.228(4) . ?
N1 C11 1.288(5) . ?
N1 C12 1.471(4) . ?
N1 Cu1 1.978(3) . ?
O9 N3 1.219(4) . ?
N3 C29 1.465(5) . ?
C25 C16 1.385(5) . ?
C25 C24 1.427(5) . ?
C34 C33 1.504(5) . ?
C34 C35 1.376(5) . ?
C34 C39 1.386(5) . ?
C16 C15 1.478(5) . ?
C16 C17 1.447(5) . ?
C26 C27 1.518(5) . ?
C9 C10 1.438(5) . ?
C9 C8 1.416(5) . ?
C9 C4 1.433(5) . ?
C1 C10 1.393(5) . ?
C1 C2 1.432(5) . ?
O13 N5 1.232(5) . ?
C27 C28 1.379(5) . ?
C27 C32 1.392(5) . ?
C10 C11 1.479(5) . ?
C40 C41 1.498(5) . ?
C15 C48 1.508(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.510(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(5) . ?
C23 C22 1.414(5) . ?
C41 C46 1.402(5) . ?
C41 C42 1.379(5) . ?
C11 C47 1.519(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.377(5) . ?
C17 C18 1.421(5) . ?
C17 C22 1.415(5) . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.387(5) . ?
C29 C30 1.375(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(5) . ?
O14 N5 1.206(5) . ?
C30 H30 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.387(5) . ?
C4 C5 1.415(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(5) . ?
C22 C21 1.421(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(6) . ?
N5 C43 1.461(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(6) . ?
C44 C43 1.389(6) . ?
C20 H20 0.9500 . ?
C45 H45 0.9500 . ?
N4 O11 1.193(8) . ?
N4 C36 1.465(7) . ?
N4 O12 1.214(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(6) . ?
C6 H6 0.9500 . ?
C36 C37 1.366(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(8) . ?
C38 H38 0.9500 . ?
O15 H15A 0.8707 . ?
O15 H15B 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O8 155.29(8) . . ?
O2 Mn1 O1 73.24(9) . . ?
O2 Mn1 O7 101.77(9) . . ?
O1 Mn1 O8 89.01(8) . . ?
O1 Mn1 O7 82.88(9) . . ?
O5 Mn1 O2 97.84(9) . . ?
O5 Mn1 O8 96.74(9) . . ?
O5 Mn1 O1 167.79(10) . . ?
O5 Mn1 O7 91.00(9) . . ?
O7 Mn1 O8 58.08(9) . . ?
O3 Mn1 O2 98.79(9) . . ?
O3 Mn1 O8 100.53(9) . . ?
O3 Mn1 O1 97.59(9) . . ?
O3 Mn1 O5 91.96(10) . . ?
O3 Mn1 O7 158.61(10) . . ?
O8 Mn2 O8 180.0 3_566 . ?
O4 Mn2 O8 88.69(9) 3_566 . ?
O4 Mn2 O8 91.31(9) . . ?
O4 Mn2 O8 88.70(9) . 3_566 ?
O4 Mn2 O8 91.31(9) 3_566 3_566 ?
O4 Mn2 O4 180.0 . 3_566 ?
O6 Mn2 O8 89.40(9) . 3_566 ?
O6 Mn2 O8 90.60(9) . . ?
O6 Mn2 O8 90.60(9) 3_566 3_566 ?
O6 Mn2 O8 89.40(9) 3_566 . ?
O6 Mn2 O4 88.78(9) . . ?
O6 Mn2 O4 88.78(9) 3_566 3_566 ?
O6 Mn2 O4 91.22(9) 3_566 . ?
O6 Mn2 O4 91.22(9) . 3_566 ?
O6 Mn2 O6 180.0 . 3_566 ?
C25 O2 Mn1 127.6(2) . . ?
C25 O2 Cu1 120.7(2) . . ?
Cu1 O2 Mn1 101.50(10) . . ?
Mn2 O8 Mn1 106.62(9) . . ?
C40 O8 Mn1 87.8(2) . . ?
C40 O8 Mn2 145.1(2) . . ?
C1 O1 Mn1 132.0(2) . . ?
C1 O1 Cu1 120.5(2) . . ?
Cu1 O1 Mn1 99.62(10) . . ?
C26 O4 Mn2 132.4(2) . . ?
C33 O5 Mn1 124.7(2) . . ?
C40 O7 Mn1 91.50(19) . . ?
C26 O3 Mn1 132.7(2) . . ?
C33 O6 Mn2 145.8(2) . . ?
C15 N2 C14 118.7(3) . . ?
C15 N2 Cu1 123.6(2) . . ?
C14 N2 Cu1 116.0(2) . . ?
C11 N1 C12 119.5(3) . . ?
C11 N1 Cu1 124.4(2) . . ?
C12 N1 Cu1 114.7(2) . . ?
O10 N3 C29 118.1(3) . . ?
O9 N3 O10 122.5(3) . . ?
O9 N3 C29 119.4(3) . . ?
O2 C25 C16 123.1(3) . . ?
O2 C25 C24 117.7(3) . . ?
C16 C25 C24 119.2(3) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 C39 120.0(3) . . ?
C39 C34 C33 119.1(3) . . ?
C25 C16 C15 119.9(3) . . ?
C25 C16 C17 119.3(3) . . ?
C17 C16 C15 120.2(3) . . ?
O4 C26 O3 126.6(3) . . ?
O4 C26 C27 117.9(3) . . ?
O3 C26 C27 115.5(3) . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 C4 118.0(3) . . ?
C4 C9 C10 119.0(3) . . ?
O1 C1 C10 122.6(3) . . ?
O1 C1 C2 119.2(3) . . ?
C10 C1 C2 118.2(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 C32 120.4(3) . . ?
C32 C27 C26 119.3(3) . . ?
C9 C10 C11 119.7(3) . . ?
C1 C10 C9 120.3(3) . . ?
C1 C10 C11 119.8(3) . . ?
O8 C40 C41 119.6(3) . . ?
O7 C40 O8 121.6(3) . . ?
O7 C40 C41 118.8(3) . . ?
N2 C15 C16 122.4(3) . . ?
N2 C15 C48 120.2(3) . . ?
C16 C15 C48 116.9(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
N2 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
N2 C14 C13 112.6(3) . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(3) . . ?
C29 C28 H28 121.2 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C46 C41 C40 119.4(3) . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 C46 120.2(3) . . ?
N1 C11 C10 120.9(3) . . ?
N1 C11 C47 121.9(3) . . ?
C10 C11 C47 116.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C18 C17 C16 122.8(3) . . ?
C22 C17 C16 119.2(3) . . ?
C22 C17 C18 117.8(3) . . ?
O5 C33 C34 116.5(3) . . ?
O6 C33 O5 126.8(3) . . ?
O6 C33 C34 116.7(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C28 C29 N3 117.7(3) . . ?
C30 C29 N3 119.4(3) . . ?
C30 C29 C28 122.9(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C15 C48 H48A 109.5 . . ?
C15 C48 H48B 109.5 . . ?
C15 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C3 C4 C9 118.1(3) . . ?
C5 C4 C9 119.3(3) . . ?
C5 C4 C3 122.5(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.4(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C23 C22 C17 119.1(3) . . ?
C23 C22 C21 121.1(3) . . ?
C17 C22 C21 119.8(3) . . ?
C11 C47 H47A 109.5 . . ?
C11 C47 H47B 109.5 . . ?
C11 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.1(4) . . ?
C43 C42 H42 120.9 . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 118.0(4) . . ?
C36 C35 H35 121.0 . . ?
O13 N5 C43 118.4(4) . . ?
O14 N5 O13 122.3(4) . . ?
O14 N5 C43 119.2(3) . . ?
C14 C13 C12 114.3(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C34 C39 H39 119.9 . . ?
C34 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C45 C44 H44 120.7 . . ?
C45 C44 C43 118.6(4) . . ?
C43 C44 H44 120.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
O11 N4 C36 118.4(5) . . ?
O11 N4 O12 122.2(6) . . ?
O12 N4 C36 119.4(7) . . ?
C42 C43 N5 118.3(4) . . ?
C42 C43 C44 122.7(4) . . ?
C44 C43 N5 118.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C35 C36 N4 117.5(5) . . ?
C37 C36 C35 123.1(4) . . ?
C37 C36 N4 119.4(4) . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118.3(4) . . ?
C38 C37 H37 120.9 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 H38 119.8 . . ?
O2 Cu1 O1 83.17(10) . . ?
O2 Cu1 N2 89.79(11) . . ?
O2 Cu1 N1 171.32(11) . . ?
O1 Cu1 N2 172.38(11) . . ?
O1 Cu1 N1 89.05(11) . . ?
N2 Cu1 N1 98.17(12) . . ?
H15A O15 H15B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2171108'
loop_
_audit_author_name
_audit_author_address
'Prof. Ashutosh Ghosh'
;Department of Chemistry, University of Calcutta
India
;
_audit_update_record             
;
2022-07-24 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H64 Cu2 Mn3 N10 O28'
_chemical_formula_sum            'C92 H64 Cu2 Mn3 N10 O28'
_chemical_formula_weight         2049.43
_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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.228(3)
_cell_length_b                   16.992(3)
_cell_length_c                   15.245(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.892(6)
_cell_angle_gamma                90
_cell_volume                     4196.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7407
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2086
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18323
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      128.88
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4920
_reflns_number_total             7354
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C11(H11), C2(H2), C35(H35), C23(H23), C18(H18), C3(H3),
 C42(H42), C37(H37), C8(H8), C39(H39), C7(H7), C21(H21), C20(H20), C32(H32),
 C28(H28), C31(H31), C46(H46), C38(H38), C45(H45), C19(H19), C6(H6), C30(H30),
 C44(H44), C5(H5)
;
_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
Cu1 Cu 0.16420(4) 0.33685(3) 0.56031(4) 0.0290(2) Uani 1 1 d . . . . .
Mn1 Mn 0.31634(5) 0.43317(4) 0.53816(5) 0.0254(2) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.0250(3) Uani 1 2 d S T P . .
O6 O 0.3950(2) 0.5079(2) 0.3737(2) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.3629(2) 0.5199(2) 0.6419(3) 0.0324(9) Uani 1 1 d . . . . .
O2 O 0.2441(2) 0.32437(19) 0.4976(2) 0.0297(8) Uani 1 1 d . . . . .
O8 O 0.4433(2) 0.39705(19) 0.5425(2) 0.0285(8) Uani 1 1 d . . . . .
O1 O 0.1939(2) 0.44438(19) 0.5503(2) 0.0284(8) Uani 1 1 d . . . . .
O5 O 0.2790(2) 0.4820(2) 0.4039(2) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.4491(2) 0.57477(19) 0.5790(2) 0.0321(9) Uani 1 1 d . . . . .
O7 O 0.4021(2) 0.3494(2) 0.6534(3) 0.0362(9) Uani 1 1 d . . . . .
N1 N 0.0862(3) 0.3666(3) 0.6224(3) 0.0332(11) Uani 1 1 d . . . . .
O12 O 0.0044(3) 0.5831(2) 0.0366(3) 0.0558(12) Uani 1 1 d . . . . .
N2 N 0.1579(3) 0.2229(2) 0.5724(3) 0.0313(11) Uani 1 1 d . . . . .
C33 C 0.3187(4) 0.5037(3) 0.3523(3) 0.0257(12) Uani 1 1 d . . . . .
C25 C 0.2518(3) 0.2631(3) 0.4472(4) 0.0284(12) Uani 1 1 d . . . . .
C34 C 0.2665(3) 0.5268(3) 0.2531(3) 0.0257(11) Uani 1 1 d . . . . .
C16 C 0.2161(3) 0.1902(3) 0.4510(3) 0.0269(12) Uani 1 1 d . . . . .
C41 C 0.5391(3) 0.3176(3) 0.6607(4) 0.0283(12) Uani 1 1 d . . . . .
C9 C 0.0522(3) 0.5839(3) 0.6062(4) 0.0338(13) Uani 1 1 d . . . . .
O14 O 0.7014(3) 0.2784(4) 0.5223(4) 0.0792(17) Uani 1 1 d . . . . .
C1 C 0.1552(3) 0.5103(3) 0.5598(3) 0.0261(12) Uani 1 1 d . . . . .
C15 C 0.1790(3) 0.1733(3) 0.5195(4) 0.0306(12) Uani 1 1 d . . . . .
H15 H 0.168435 0.119378 0.527501 0.037 Uiso 1 1 calc R . . . .
N4 N 0.0456(4) 0.5572(3) 0.1132(4) 0.0560(15) Uani 1 1 d . . . . .
C26 C 0.4261(4) 0.5591(3) 0.6471(4) 0.0306(13) Uani 1 1 d . . . . .
C27 C 0.4783(3) 0.5891(3) 0.7412(4) 0.0287(12) Uani 1 1 d . . . . .
C24 C 0.3014(3) 0.2735(3) 0.3892(4) 0.0310(12) Uani 1 1 d . . . . .
H24 H 0.325953 0.323033 0.386522 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2253(3) 0.1257(3) 0.3927(3) 0.0278(12) Uani 1 1 d . . . . .
C10 C 0.0887(3) 0.5097(3) 0.5935(4) 0.0300(12) Uani 1 1 d . . . . .
C40 C 0.4566(3) 0.3565(3) 0.6176(4) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.0633(3) 0.4386(3) 0.6265(4) 0.0326(13) Uani 1 1 d . . . . .
H11 H 0.023217 0.445386 0.655990 0.039 Uiso 1 1 calc R . . . .
C2 C 0.1841(4) 0.5821(3) 0.5353(4) 0.0310(13) Uani 1 1 d . . . . .
H2 H 0.225703 0.581780 0.507277 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1813(3) 0.5305(3) 0.2281(4) 0.0313(12) Uani 1 1 d . . . . .
H35 H 0.155099 0.518360 0.272141 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2754(3) 0.1375(3) 0.3373(3) 0.0297(12) Uani 1 1 d . . . . .
C4 C 0.0876(4) 0.6547(3) 0.5889(4) 0.0325(13) Uani 1 1 d . . . . .
C23 C 0.3130(4) 0.2117(3) 0.3378(4) 0.0322(13) Uani 1 1 d . . . . .
H23 H 0.347414 0.218768 0.301144 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1850(4) 0.0527(3) 0.3862(4) 0.0337(13) Uani 1 1 d . . . . .
H18 H 0.147788 0.044714 0.419308 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1525(4) 0.6515(3) 0.5517(4) 0.0342(13) Uani 1 1 d . . . . .
H3 H 0.174578 0.699268 0.537841 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6660(4) 0.2688(3) 0.6545(4) 0.0388(14) Uani 1 1 d . . . . .
C42 C 0.5914(3) 0.3063(3) 0.6110(4) 0.0321(13) Uani 1 1 d . . . . .
H42 H 0.576665 0.323694 0.548228 0.039 Uiso 1 1 calc R . . . .
C37 C 0.1708(4) 0.5705(3) 0.0723(4) 0.0376(14) Uani 1 1 d . . . . .
H37 H 0.138044 0.586919 0.011328 0.045 Uiso 1 1 calc R . . . .
C8 C -0.0184(4) 0.5896(4) 0.6331(4) 0.0403(14) Uani 1 1 d . . . . .
H8 H -0.045132 0.543011 0.642283 0.048 Uiso 1 1 calc R . . . .
C39 C 0.3036(4) 0.5430(3) 0.1874(4) 0.0329(13) Uani 1 1 d . . . . .
H39 H 0.361837 0.539575 0.204067 0.039 Uiso 1 1 calc R . . . .
C7 C -0.0487(4) 0.6616(4) 0.6459(4) 0.0481(17) Uani 1 1 d . . . . .
H7 H -0.096929 0.664156 0.662780 0.058 Uiso 1 1 calc R . . . .
N3 N 0.4712(4) 0.6026(4) 0.9824(4) 0.0583(16) Uani 1 1 d . . . . .
C36 C 0.1353(4) 0.5523(3) 0.1382(4) 0.0343(13) Uani 1 1 d . . . . .
O9 O 0.5109(4) 0.6322(4) 1.0558(3) 0.103(2) Uani 1 1 d . . . . .
N5 N 0.7228(4) 0.2554(3) 0.6021(5) 0.0582(16) Uani 1 1 d . . . . .
C21 C 0.2882(4) 0.0737(3) 0.2823(4) 0.0363(14) Uani 1 1 d . . . . .
H21 H 0.322960 0.080769 0.246150 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2509(4) 0.0032(3) 0.2816(4) 0.0359(13) Uani 1 1 d . . . . .
H20 H 0.260686 -0.039095 0.246006 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5530(4) 0.6274(3) 0.7535(4) 0.0358(14) Uani 1 1 d . . . . .
H32 H 0.570554 0.634634 0.701384 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4525(4) 0.5794(3) 0.8173(4) 0.0351(13) Uani 1 1 d . . . . .
H28 H 0.402192 0.552955 0.810774 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6024(4) 0.6552(3) 0.8409(4) 0.0400(14) Uani 1 1 d . . . . .
H31 H 0.653852 0.679803 0.848599 0.048 Uiso 1 1 calc R . . . .
C46 C 0.5627(4) 0.2927(3) 0.7532(4) 0.0381(14) Uani 1 1 d . . . . .
H46 H 0.527109 0.301580 0.788120 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2559(4) 0.5642(3) 0.0978(4) 0.0422(15) Uani 1 1 d . . . . .
H38 H 0.281754 0.574597 0.053010 0.051 Uiso 1 1 calc R . . . .
O13 O 0.7890(4) 0.2228(4) 0.6413(4) 0.098(2) Uani 1 1 d . . . . .
C13 C 0.0429(4) 0.2280(3) 0.6335(4) 0.0376(14) Uani 1 1 d . . . . .
H13A H 0.007745 0.230580 0.566951 0.045 Uiso 1 1 calc R . . . .
H13B H 0.013973 0.195035 0.666227 0.045 Uiso 1 1 calc R . . . .
C12 C 0.0530(4) 0.3099(3) 0.6740(4) 0.0398(15) Uani 1 1 d . . . . .
H12A H -0.001360 0.328905 0.673914 0.048 Uiso 1 1 calc R . . . .
H12B H 0.090471 0.307725 0.739605 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6381(4) 0.2550(3) 0.7949(4) 0.0437(15) Uani 1 1 d . . . . .
H45 H 0.653201 0.237466 0.857703 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1987(4) -0.0072(3) 0.3326(4) 0.0375(14) Uani 1 1 d . . . . .
H19 H 0.172053 -0.056465 0.330508 0.045 Uiso 1 1 calc R . . . .
O10 O 0.4056(4) 0.5704(4) 0.9701(4) 0.110(3) Uani 1 1 d . . . . .
C14 C 0.1237(4) 0.1890(3) 0.6409(4) 0.0378(14) Uani 1 1 d . . . . .
H14A H 0.163670 0.196295 0.704721 0.045 Uiso 1 1 calc R . . . .
H14B H 0.114777 0.131782 0.629527 0.045 Uiso 1 1 calc R . . . .
C6 C -0.0100(4) 0.7311(4) 0.6348(4) 0.0465(16) Uani 1 1 d . . . . .
H6 H -0.030651 0.780389 0.646480 0.056 Uiso 1 1 calc R . . . .
C29 C 0.5009(4) 0.6086(3) 0.9025(4) 0.0406(14) Uani 1 1 d . . . . .
C30 C 0.5753(4) 0.6464(3) 0.9160(4) 0.0435(15) Uani 1 1 d . . . . .
H30 H 0.607127 0.665858 0.975879 0.052 Uiso 1 1 calc R . . . .
C44 C 0.6905(4) 0.2429(3) 0.7462(4) 0.0469(16) Uani 1 1 d . . . . .
H44 H 0.742200 0.217509 0.774291 0.056 Uiso 1 1 calc R . . . .
O11 O 0.0145(3) 0.5347(6) 0.1686(5) 0.140(3) Uani 1 1 d . . . . .
C5 C 0.0570(4) 0.7285(3) 0.6072(4) 0.0418(15) Uani 1 1 d . . . . .
H5 H 0.083595 0.775898 0.600180 0.050 Uiso 1 1 calc R . . . .


_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
Cu1 O2 1.936(3) . ?
Cu1 O1 1.917(3) . ?
Cu1 N1 1.955(4) . ?
Cu1 N2 1.951(4) . ?
Mn1 O3 2.110(4) . ?
Mn1 O2 2.197(3) . ?
Mn1 O8 2.251(4) . ?
Mn1 O1 2.188(3) . ?
Mn1 O5 2.096(4) . ?
Mn1 O7 2.351(4) . ?
Mn2 O6 2.151(4) 3_666 ?
Mn2 O6 2.151(4) . ?
Mn2 O8 2.206(3) . ?
Mn2 O8 2.206(3) 3_666 ?
Mn2 O4 2.134(3) . ?
Mn2 O4 2.134(3) 3_666 ?
O6 C33 1.244(6) . ?
O3 C26 1.255(6) . ?
O2 C25 1.328(6) . ?
O8 C40 1.288(6) . ?
O1 C1 1.336(6) . ?
O5 C33 1.262(6) . ?
O4 C26 1.259(6) . ?
O7 C40 1.242(6) . ?
N1 C11 1.293(7) . ?
N1 C12 1.477(7) . ?
O12 N4 1.223(6) . ?
N2 C15 1.300(6) . ?
N2 C14 1.480(6) . ?
C33 C34 1.525(7) . ?
C25 C16 1.393(7) . ?
C25 C24 1.434(7) . ?
C34 C35 1.387(7) . ?
C34 C39 1.386(7) . ?
C16 C15 1.428(7) . ?
C16 C17 1.455(7) . ?
C41 C40 1.500(7) . ?
C41 C42 1.374(7) . ?
C41 C46 1.394(7) . ?
C9 C10 1.451(7) . ?
C9 C4 1.413(8) . ?
C9 C8 1.413(8) . ?
O14 N5 1.210(7) . ?
C1 C10 1.405(7) . ?
C1 C2 1.417(7) . ?
C15 H15 0.9500 . ?
N4 C36 1.462(8) . ?
N4 O11 1.206(7) . ?
C26 C27 1.500(7) . ?
C27 C32 1.396(8) . ?
C27 C28 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(7) . ?
C17 C22 1.413(7) . ?
C17 C18 1.408(7) . ?
C10 C11 1.435(7) . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(8) . ?
C22 C23 1.417(7) . ?
C22 C21 1.432(7) . ?
C4 C3 1.418(8) . ?
C4 C5 1.424(7) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C3 H3 0.9500 . ?
C43 C42 1.385(8) . ?
C43 N5 1.476(8) . ?
C43 C44 1.387(8) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.378(8) . ?
C37 C38 1.388(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.370(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(9) . ?
N3 O9 1.206(7) . ?
N3 O10 1.210(7) . ?
N3 C29 1.477(8) . ?
N5 O13 1.226(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.357(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.396(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(8) . ?
C38 H38 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.508(8) . ?
C13 C14 1.511(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C44 1.365(8) . ?
C19 H19 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.358(8) . ?
C29 C30 1.384(8) . ?
C30 H30 0.9500 . ?
C44 H44 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N1 171.30(16) . . ?
O2 Cu1 N2 90.56(16) . . ?
O1 Cu1 O2 79.15(14) . . ?
O1 Cu1 N1 92.16(16) . . ?
O1 Cu1 N2 167.96(17) . . ?
N2 Cu1 N1 98.12(18) . . ?
O3 Mn1 O2 146.43(13) . . ?
O3 Mn1 O8 92.89(14) . . ?
O3 Mn1 O1 90.43(14) . . ?
O3 Mn1 O7 83.17(14) . . ?
O2 Mn1 O8 103.34(12) . . ?
O2 Mn1 O7 81.51(13) . . ?
O8 Mn1 O7 57.03(12) . . ?
O1 Mn1 O2 68.08(12) . . ?
O1 Mn1 O8 167.55(12) . . ?
O1 Mn1 O7 111.58(13) . . ?
O5 Mn1 O3 111.54(14) . . ?
O5 Mn1 O2 95.86(14) . . ?
O5 Mn1 O8 96.27(14) . . ?
O5 Mn1 O1 93.66(14) . . ?
O5 Mn1 O7 151.07(14) . . ?
O6 Mn2 O6 180.0 3_666 . ?
O6 Mn2 O8 89.51(13) 3_666 3_666 ?
O6 Mn2 O8 90.49(13) 3_666 . ?
O6 Mn2 O8 90.49(13) . 3_666 ?
O6 Mn2 O8 89.51(13) . . ?
O8 Mn2 O8 180.0 3_666 . ?
O4 Mn2 O6 94.95(14) . . ?
O4 Mn2 O6 85.05(14) 3_666 . ?
O4 Mn2 O6 85.05(14) . 3_666 ?
O4 Mn2 O6 94.95(14) 3_666 3_666 ?
O4 Mn2 O8 89.89(12) 3_666 3_666 ?
O4 Mn2 O8 90.11(12) . 3_666 ?
O4 Mn2 O8 90.11(12) 3_666 . ?
O4 Mn2 O8 89.89(12) . . ?
O4 Mn2 O4 180.0 . 3_666 ?
C33 O6 Mn2 136.2(3) . . ?
C26 O3 Mn1 121.3(3) . . ?
Cu1 O2 Mn1 101.48(14) . . ?
C25 O2 Cu1 126.9(3) . . ?
C25 O2 Mn1 131.6(3) . . ?
Mn2 O8 Mn1 107.34(14) . . ?
C40 O8 Mn1 92.8(3) . . ?
C40 O8 Mn2 136.3(3) . . ?
Cu1 O1 Mn1 102.39(15) . . ?
C1 O1 Cu1 129.4(3) . . ?
C1 O1 Mn1 127.8(3) . . ?
C33 O5 Mn1 132.4(4) . . ?
C26 O4 Mn2 130.1(3) . . ?
C40 O7 Mn1 89.4(3) . . ?
C11 N1 Cu1 122.6(4) . . ?
C11 N1 C12 114.3(5) . . ?
C12 N1 Cu1 122.9(4) . . ?
C15 N2 Cu1 123.3(3) . . ?
C15 N2 C14 116.6(4) . . ?
C14 N2 Cu1 120.1(3) . . ?
O6 C33 O5 127.1(5) . . ?
O6 C33 C34 117.3(4) . . ?
O5 C33 C34 115.6(5) . . ?
O2 C25 C16 122.7(4) . . ?
O2 C25 C24 117.3(4) . . ?
C16 C25 C24 119.9(4) . . ?
C35 C34 C33 119.7(5) . . ?
C39 C34 C33 120.4(5) . . ?
C39 C34 C35 119.9(5) . . ?
C25 C16 C15 121.6(4) . . ?
C25 C16 C17 120.2(5) . . ?
C15 C16 C17 117.7(4) . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 C46 119.7(5) . . ?
C46 C41 C40 118.9(5) . . ?
C4 C9 C10 118.7(5) . . ?
C8 C9 C10 123.6(5) . . ?
C8 C9 C4 117.6(5) . . ?
O1 C1 C10 122.2(5) . . ?
O1 C1 C2 117.4(4) . . ?
C10 C1 C2 120.4(5) . . ?
N2 C15 C16 127.7(5) . . ?
N2 C15 H15 116.1 . . ?
C16 C15 H15 116.1 . . ?
O12 N4 C36 119.3(6) . . ?
O11 N4 O12 122.0(6) . . ?
O11 N4 C36 118.7(6) . . ?
O3 C26 O4 124.7(5) . . ?
O3 C26 C27 117.8(4) . . ?
O4 C26 C27 117.5(5) . . ?
C32 C27 C26 120.8(5) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 C32 119.1(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C22 C17 C16 118.3(5) . . ?
C18 C17 C16 123.6(5) . . ?
C18 C17 C22 118.1(4) . . ?
C1 C10 C9 119.2(5) . . ?
C1 C10 C11 121.2(5) . . ?
C11 C10 C9 119.1(5) . . ?
O8 C40 C41 118.7(5) . . ?
O7 C40 O8 120.7(5) . . ?
O7 C40 C41 120.6(4) . . ?
N1 C11 C10 130.1(5) . . ?
N1 C11 H11 114.9 . . ?
C10 C11 H11 114.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
C17 C22 C23 119.7(4) . . ?
C17 C22 C21 119.3(5) . . ?
C23 C22 C21 121.1(5) . . ?
C9 C4 C3 119.4(5) . . ?
C9 C4 C5 120.1(5) . . ?
C3 C4 C5 120.5(5) . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C42 C43 N5 119.3(5) . . ?
C42 C43 C44 122.9(6) . . ?
C44 C43 N5 117.8(6) . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.8(5) . . ?
C38 C37 H37 121.1 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.6 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(6) . . ?
C38 C39 H39 120.0 . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C6 C7 H7 119.4 . . ?
O9 N3 O10 122.5(6) . . ?
O9 N3 C29 119.3(6) . . ?
O10 N3 C29 118.1(5) . . ?
C35 C36 N4 118.3(5) . . ?
C37 C36 N4 119.2(5) . . ?
C37 C36 C35 122.5(5) . . ?
O14 N5 C43 117.7(5) . . ?
O14 N5 O13 123.4(6) . . ?
O13 N5 C43 118.9(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C27 C32 H32 119.3 . . ?
C27 C32 C31 121.4(5) . . ?
C31 C32 H32 119.3 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31 120.5 . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(5) . . ?
C39 C38 H38 119.6 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.6(5) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N1 C12 C13 113.3(4) . . ?
N1 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N2 C14 C13 110.7(5) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C28 C29 N3 118.9(6) . . ?
C28 C29 C30 122.9(6) . . ?
C30 C29 N3 118.2(5) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(6) . . ?
C29 C30 H30 120.6 . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.0(6) . . ?
C45 C44 H44 121.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
