# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1922283'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 Cl2 Cu Mn N2 O3'
_chemical_formula_weight         485.70

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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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                   7.7792(11)
_cell_length_b                   13.3468(19)
_cell_length_c                   18.111(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.600(4)
_cell_angle_gamma                90
_cell_volume                     1848.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    42323
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      25.149

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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            42323
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             3343
_reflns_number_gt                3124
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+44.7464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3343
_refine_ls_number_parameters     257
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2730
_refine_ls_wR_factor_gt          0.2711
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.7443(2) 0.36492(10) 0.54480(7) 0.0292(4) Uani 1 1 d . . . . .
Mn1 Mn 0.7691(3) 0.27783(14) 0.38571(10) 0.0344(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9891(6) 0.2863(4) 0.3168(3) 0.0721(14) Uani 1 1 d . . . . .
Cl2 Cl 0.4914(5) 0.2651(4) 0.3146(2) 0.0680(12) Uani 1 1 d . . . . .
O10 O 0.7747(12) 0.4187(6) 0.4511(4) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.7872(15) 0.5153(9) 0.4360(6) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.8293(18) 0.5442(9) 0.3670(7) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.852404 0.495056 0.333805 0.046 Uiso 1 1 calc R U . . .
C13 C 0.837(2) 0.6424(11) 0.3474(8) 0.049(4) Uani 1 1 d . . . . .
H13 H 0.863554 0.658979 0.300826 0.059 Uiso 1 1 calc R U . . .
C14 C 0.807(3) 0.7164(11) 0.3949(9) 0.066(5) Uani 1 1 d . . . . .
H14 H 0.814205 0.783046 0.380812 0.079 Uiso 1 1 calc R U . . .
C15 C 0.766(2) 0.6933(10) 0.4639(8) 0.053(4) Uani 1 1 d . . . . .
H15 H 0.744695 0.744005 0.496287 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7565(17) 0.5906(9) 0.4851(7) 0.034(3) Uani 1 1 d . . . . .
C17 C 0.7197(18) 0.5752(9) 0.5599(7) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.698923 0.631428 0.587301 0.044 Uiso 1 1 calc R U . . .
N18 N 0.7141(14) 0.4901(8) 0.5905(5) 0.034(2) Uani 1 1 d . . . . .
C19A C 0.717(6) 0.476(3) 0.672(2) 0.043(7) Uani 0.62(6) 1 d . U P A 1
H19A H 0.651178 0.529196 0.690989 0.052 Uiso 0.62(6) 1 calc R U P A 1
H19B H 0.836342 0.478511 0.699763 0.052 Uiso 0.62(6) 1 calc R U P A 1
C20A C 0.639(5) 0.379(2) 0.6838(15) 0.035(6) Uani 0.62(6) 1 d . U P A 1
H20A H 0.672460 0.359311 0.735977 0.042 Uiso 0.62(6) 1 calc R U P A 1
H20B H 0.512837 0.384106 0.671778 0.042 Uiso 0.62(6) 1 calc R U P A 1
C19B C 0.649(8) 0.481(5) 0.660(3) 0.035(9) Uani 0.38(6) 1 d . U P A 2
H19C H 0.683682 0.538809 0.692090 0.042 Uiso 0.38(6) 1 calc R U P A 2
H19D H 0.521863 0.477615 0.650142 0.042 Uiso 0.38(6) 1 calc R U P A 2
C20B C 0.725(9) 0.385(3) 0.700(2) 0.037(9) Uani 0.38(6) 1 d . U P A 2
H20C H 0.662766 0.365964 0.739486 0.044 Uiso 0.38(6) 1 calc R U P A 2
H20D H 0.848154 0.393538 0.721439 0.044 Uiso 0.38(6) 1 calc R U P A 2
N21 N 0.6998(15) 0.3061(8) 0.6361(6) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.6872(18) 0.2134(9) 0.6482(6) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.660727 0.195098 0.694400 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7096(18) 0.1337(9) 0.5978(7) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.696(2) 0.0326(11) 0.6192(8) 0.055(4) Uani 1 1 d . . . . .
H24 H 0.672359 0.019356 0.666781 0.066 Uiso 1 1 calc R U . . .
C25 C 0.715(3) -0.0453(11) 0.5745(10) 0.076(6) Uani 1 1 d . . . . .
H25 H 0.705474 -0.110617 0.591189 0.091 Uiso 1 1 calc R U . . .
C26 C 0.748(3) -0.0271(10) 0.5031(9) 0.071(6) Uani 1 1 d . . . . .
H26 H 0.759026 -0.080736 0.471401 0.085 Uiso 1 1 calc R U . . .
C27 C 0.766(2) 0.0693(10) 0.4785(7) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.7472(17) 0.1505(9) 0.5254(6) 0.033(3) Uani 1 1 d . . . . .
O29 O 0.7642(14) 0.2403(6) 0.4974(4) 0.043(2) Uani 1 1 d . . . . .
O30 O 0.8009(16) 0.0976(7) 0.4102(5) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.817(3) 0.0214(12) 0.3567(9) 0.071(5) Uani 1 1 d . . . . .
H31A H 0.898976 -0.028327 0.379751 0.106 Uiso 1 1 calc R U . . .
H31B H 0.858225 0.050516 0.314722 0.106 Uiso 1 1 calc R U . . .
H31C H 0.705280 -0.009289 0.339790 0.106 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
Cu1 O29 1.891(8) . ?
Cu1 O10 1.896(8) . ?
Cu1 N18 1.898(10) . ?
Cu1 N21 1.919(10) . ?
Cu1 Mn1 3.146(2) . ?
Mn1 O29 2.092(8) . ?
Mn1 O10 2.218(8) . ?
Mn1 Cl1 2.299(4) . ?
Mn1 Cl2 2.309(5) . ?
Mn1 O30 2.450(9) . ?
O10 C11 1.326(14) . ?
C11 C16 1.391(17) . ?
C11 C12 1.403(16) . ?
C12 C13 1.362(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.429(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.450(17) . ?
C17 N18 1.268(16) . ?
C17 H17 0.9300 . ?
N18 C19A 1.49(4) . ?
N18 C19B 1.45(6) . ?
C19A C20A 1.46(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A N21 1.44(3) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C19B C20B 1.53(8) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B N21 1.55(4) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
N21 C22 1.263(16) . ?
C22 C23 1.433(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(18) . ?
C23 C28 1.414(16) . ?
C24 C25 1.34(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(2) . ?
C26 H26 0.9300 . ?
C27 O30 1.368(16) . ?
C27 C28 1.400(17) . ?
C28 O29 1.317(14) . ?
O30 C31 1.425(17) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Cu1 O10 83.8(3) . . ?
O29 Cu1 N18 177.6(5) . . ?
O10 Cu1 N18 95.9(4) . . ?
O29 Cu1 N21 94.2(4) . . ?
O10 Cu1 N21 176.2(5) . . ?
N18 Cu1 N21 85.9(4) . . ?
O29 Mn1 O10 71.8(3) . . ?
O29 Mn1 Cl1 133.2(3) . . ?
O10 Mn1 Cl1 107.7(3) . . ?
O29 Mn1 Cl2 109.9(3) . . ?
O10 Mn1 Cl2 106.5(3) . . ?
Cl1 Mn1 Cl2 114.47(18) . . ?
O29 Mn1 O30 67.0(3) . . ?
O10 Mn1 O30 138.1(3) . . ?
Cl1 Mn1 O30 94.9(3) . . ?
Cl2 Mn1 O30 94.7(3) . . ?
O29 Mn1 Cu1 35.6(2) . . ?
O10 Mn1 Cu1 36.5(2) . . ?
Cl1 Mn1 Cu1 131.02(14) . . ?
Cl2 Mn1 Cu1 109.23(12) . . ?
O30 Mn1 Cu1 102.6(2) . . ?
C11 O10 Cu1 125.3(7) . . ?
C11 O10 Mn1 135.2(7) . . ?
Cu1 O10 Mn1 99.4(3) . . ?
O10 C11 C16 122.9(10) . . ?
O10 C11 C12 119.3(11) . . ?
C16 C11 C12 117.8(11) . . ?
C13 C12 C11 121.8(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 120.8(13) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.5(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.3(13) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 119.9(11) . . ?
C11 C16 C17 125.5(11) . . ?
C15 C16 C17 114.6(11) . . ?
N18 C17 C16 124.3(11) . . ?
N18 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C17 N18 C19A 123.5(19) . . ?
C17 N18 C19B 120(3) . . ?
C17 N18 Cu1 125.5(8) . . ?
C19A N18 Cu1 110.0(18) . . ?
C19B N18 Cu1 113(3) . . ?
N18 C19A C20A 109(3) . . ?
N18 C19A H19A 109.9 . . ?
C20A C19A H19A 109.9 . . ?
N18 C19A H19B 109.9 . . ?
C20A C19A H19B 109.9 . . ?
H19A C19A H19B 108.3 . . ?
N21 C20A C19A 109(3) . . ?
N21 C20A H20A 109.9 . . ?
C19A C20A H20A 109.9 . . ?
N21 C20A H20B 109.9 . . ?
C19A C20A H20B 109.9 . . ?
H20A C20A H20B 108.3 . . ?
C20B C19B N18 108(4) . . ?
C20B C19B H19C 110.1 . . ?
N18 C19B H19C 110.1 . . ?
C20B C19B H19D 110.1 . . ?
N18 C19B H19D 110.1 . . ?
H19C C19B H19D 108.4 . . ?
C19B C20B N21 103(4) . . ?
C19B C20B H20C 111.1 . . ?
N21 C20B H20C 111.1 . . ?
C19B C20B H20D 111.1 . . ?
N21 C20B H20D 111.1 . . ?
H20C C20B H20D 109.0 . . ?
C22 N21 C20A 121.1(14) . . ?
C22 N21 C20B 122.6(19) . . ?
C22 N21 Cu1 125.6(9) . . ?
C20A N21 Cu1 111.7(12) . . ?
C20B N21 Cu1 110.3(18) . . ?
N21 C22 C23 126.4(11) . . ?
N21 C22 H22 116.8 . . ?
C23 C22 H22 116.8 . . ?
C24 C23 C28 116.4(12) . . ?
C24 C23 C22 120.7(12) . . ?
C28 C23 C22 122.9(11) . . ?
C25 C24 C23 123.5(14) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C26 119.2(14) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.8(14) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O30 C27 C26 126.8(13) . . ?
O30 C27 C28 113.2(11) . . ?
C26 C27 C28 120.0(13) . . ?
O29 C28 C27 116.3(10) . . ?
O29 C28 C23 123.6(11) . . ?
C27 C28 C23 120.1(11) . . ?
C28 O29 Cu1 127.2(7) . . ?
C28 O29 Mn1 127.6(7) . . ?
Cu1 O29 Mn1 104.2(4) . . ?
C27 O30 C31 118.3(11) . . ?
C27 O30 Mn1 113.9(7) . . ?
C31 O30 Mn1 126.6(9) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O29 Cu1 O10 C11 -176.0(10) . . . . ?
N18 Cu1 O10 C11 6.4(10) . . . . ?
O29 Cu1 O10 Mn1 6.2(4) . . . . ?
N18 Cu1 O10 Mn1 -171.3(4) . . . . ?
Cu1 O10 C11 C16 -8.6(17) . . . . ?
Mn1 O10 C11 C16 168.2(9) . . . . ?
Cu1 O10 C11 C12 172.8(9) . . . . ?
Mn1 O10 C11 C12 -10.3(18) . . . . ?
O10 C11 C12 C13 177.4(13) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
O10 C11 C16 C15 -177.7(13) . . . . ?
C12 C11 C16 C15 0.9(19) . . . . ?
O10 C11 C16 C17 5(2) . . . . ?
C12 C11 C16 C17 -176.9(13) . . . . ?
C14 C15 C16 C11 -1(2) . . . . ?
C14 C15 C16 C17 177.5(15) . . . . ?
C11 C16 C17 N18 1(2) . . . . ?
C15 C16 C17 N18 -176.6(14) . . . . ?
C16 C17 N18 C19A 165(2) . . . . ?
C16 C17 N18 C19B -170(3) . . . . ?
C16 C17 N18 Cu1 -2(2) . . . . ?
O10 Cu1 N18 C17 -1.1(12) . . . . ?
N21 Cu1 N18 C17 -177.7(12) . . . . ?
O10 Cu1 N18 C19A -170.2(19) . . . . ?
N21 Cu1 N18 C19A 13.3(19) . . . . ?
O10 Cu1 N18 C19B 167(3) . . . . ?
N21 Cu1 N18 C19B -9(3) . . . . ?
C17 N18 C19A C20A 157(3) . . . . ?
Cu1 N18 C19A C20A -34(4) . . . . ?
N18 C19A C20A N21 41(5) . . . . ?
C17 N18 C19B C20B -157(4) . . . . ?
Cu1 N18 C19B C20B 34(6) . . . . ?
N18 C19B C20B N21 -46(6) . . . . ?
C19A C20A N21 C22 162(3) . . . . ?
C19A C20A N21 Cu1 -31(4) . . . . ?
C19B C20B N21 C22 -154(4) . . . . ?
C19B C20B N21 Cu1 39(5) . . . . ?
C20A N21 C22 C23 167(2) . . . . ?
C20B N21 C22 C23 -162(3) . . . . ?
Cu1 N21 C22 C23 2(2) . . . . ?
N21 C22 C23 C24 178.5(15) . . . . ?
N21 C22 C23 C28 -1(2) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
C22 C23 C24 C25 179.7(17) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 O30 179.2(18) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
O30 C27 C28 O29 0(2) . . . . ?
C26 C27 C28 O29 -179.3(16) . . . . ?
O30 C27 C28 C23 179.6(13) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C24 C23 C28 O29 -179.9(14) . . . . ?
C22 C23 C28 O29 0(2) . . . . ?
C24 C23 C28 C27 1(2) . . . . ?
C22 C23 C28 C27 -179.4(14) . . . . ?
C27 C28 O29 Cu1 179.3(10) . . . . ?
C23 C28 O29 Cu1 0.2(19) . . . . ?
C27 C28 O29 Mn1 12.5(18) . . . . ?
C23 C28 O29 Mn1 -166.6(10) . . . . ?
O10 Cu1 O29 C28 -175.9(12) . . . . ?
N21 Cu1 O29 C28 0.7(12) . . . . ?
O10 Cu1 O29 Mn1 -6.7(5) . . . . ?
N21 Cu1 O29 Mn1 170.0(5) . . . . ?
C26 C27 O30 C31 2(3) . . . . ?
C28 C27 O30 C31 -178.0(15) . . . . ?
C26 C27 O30 Mn1 169.9(16) . . . . ?
C28 C27 O30 Mn1 -9.8(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17 Cl1 0.93 2.93 3.416(13) 114.4 3_766
C17 H17 Cl2 0.93 2.87 3.712(13) 151.5 3_666
C19A H19A Cl2 0.97 2.96 3.84(4) 152.4 3_666
C20A H20A Cl1 0.97 2.95 3.62(3) 126.7 4_566
C19B H19C Cl2 0.97 2.94 3.61(6) 127.2 3_666
C20B H20C Cl1 0.97 2.93 3.81(5) 150.6 4_566
C20B H20D Cl2 0.97 2.81 3.32(5) 113.9 4_666
C22 H22 Cl1 0.93 2.80 3.664(13) 154.8 4_566

_refine_diff_density_max         1.981
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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 1922284'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Cu Mn N4 O10'
_chemical_formula_weight         570.86

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'
Cu Cu 0.3201 1.2651 '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                   11.5779(6)
_cell_length_b                   13.7188(8)
_cell_length_c                   14.4713(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.985(4)
_cell_angle_gamma                90
_cell_volume                     2160.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3877
_cell_measurement_theta_min      2.109
_cell_measurement_theta_max      25.211

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.895
_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            17350
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         25.211
_diffrn_reflns_theta_full        25.211
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3877
_reflns_number_gt                2286
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1069P)²+1.0419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3877
_refine_ls_number_parameters     329
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.19313(7) 0.27996(6) 0.62659(6) 0.0461(3) Uani 1 1 d . . . . .
Mn1 Mn 0.46798(9) 0.22883(7) 0.63741(7) 0.0441(3) Uani 1 1 d . . . . .
O10 O 0.2775(4) 0.1620(3) 0.6223(3) 0.0482(12) Uani 1 1 d . . . . .
C11 C 0.2302(6) 0.0729(5) 0.6178(5) 0.0444(17) Uani 1 1 d . . . . .
C12 C 0.2979(7) -0.0066(5) 0.6056(5) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.374669 0.004085 0.600165 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2558(8) -0.0993(5) 0.6012(6) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.302622 -0.150437 0.590612 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1439(8) -0.1187(6) 0.6123(6) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.117177 -0.182491 0.613294 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0747(7) -0.0431(6) 0.6215(5) 0.056(2) Uani 1 1 d . . . . .
H15 H -0.002135 -0.055456 0.626030 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1140(7) 0.0522(5) 0.6245(5) 0.0528(19) Uani 1 1 d . . . . .
C17 C 0.0288(7) 0.1263(6) 0.6284(6) 0.063(2) Uani 1 1 d . . . . .
H17 H -0.047367 0.105522 0.629095 0.076 Uiso 1 1 calc R U . . .
N18 N 0.0472(6) 0.2171(5) 0.6310(5) 0.0649(18) Uani 1 1 d . . . . .
C19A C -0.032(2) 0.2853(14) 0.663(3) 0.070(6) Uani 0.46(3) 1 d . U P A 1
H19A H -0.004911 0.288857 0.734161 0.084 Uiso 0.46(3) 1 calc R U P A 1
H19B H -0.116889 0.264071 0.638471 0.084 Uiso 0.46(3) 1 calc R U P A 1
C20A C -0.0183(18) 0.3824(14) 0.620(2) 0.053(5) Uani 0.46(3) 1 d . U P A 1
H20A H -0.065842 0.383477 0.550571 0.064 Uiso 0.46(3) 1 calc R U P A 1
H20B H -0.048868 0.433541 0.652121 0.064 Uiso 0.46(3) 1 calc R U P A 1
C19B C -0.0572(15) 0.2862(11) 0.6078(19) 0.058(5) Uani 0.54(3) 1 d . U P A 2
H19C H -0.122250 0.260752 0.629001 0.069 Uiso 0.54(3) 1 calc R U P A 2
H19D H -0.090270 0.299710 0.537877 0.069 Uiso 0.54(3) 1 calc R U P A 2
C20B C 0.0024(18) 0.3814(13) 0.668(2) 0.063(5) Uani 0.54(3) 1 d . U P A 2
H20C H -0.054546 0.435829 0.651554 0.075 Uiso 0.54(3) 1 calc R U P A 2
H20D H 0.028646 0.369920 0.738580 0.075 Uiso 0.54(3) 1 calc R U P A 2
N21 N 0.1103(6) 0.3990(5) 0.6350(5) 0.0601(17) Uani 1 1 d . . . . .
C22 C 0.1537(7) 0.4848(6) 0.6337(5) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.104164 0.536843 0.637861 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2703(6) 0.5083(5) 0.6266(5) 0.0462(17) Uani 1 1 d . . . . .
C24 C 0.2997(8) 0.6077(5) 0.6231(6) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.242125 0.654882 0.623478 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4101(8) 0.6360(6) 0.6191(6) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.426531 0.701723 0.613900 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4976(7) 0.5671(5) 0.6227(6) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.574002 0.586891 0.621719 0.080 Uiso 1 1 calc R U . . .
C27 C 0.4742(7) 0.4701(5) 0.6277(5) 0.0478(18) Uani 1 1 d . . . . .
C28 C 0.3579(6) 0.4383(4) 0.6287(4) 0.0408(17) Uani 1 1 d . . . . .
O29 O 0.3424(4) 0.3429(3) 0.6327(3) 0.0439(11) Uani 1 1 d . . . . .
O30 O 0.5536(4) 0.3952(3) 0.6315(3) 0.0534(12) Uani 1 1 d . . . . .
C31 C 0.6771(6) 0.4225(6) 0.6434(6) 0.065(2) Uani 1 1 d . . . . .
H31A H 0.679468 0.450931 0.583433 0.097 Uiso 1 1 calc R U . . .
H31B H 0.728742 0.365725 0.658859 0.097 Uiso 1 1 calc R U . . .
H31C H 0.706099 0.469003 0.695791 0.097 Uiso 1 1 calc R U . . .
O32 O 0.5724(5) 0.0825(4) 0.6556(4) 0.0730(16) Uani 1 1 d . . . . .
N33 N 0.6625(5) 0.1159(4) 0.6382(4) 0.0519(15) Uani 1 1 d . . . . .
O34 O 0.6506(5) 0.2019(4) 0.6086(5) 0.0784(17) Uani 1 1 d . . . . .
O35 O 0.7541(5) 0.0707(4) 0.6486(4) 0.0776(17) Uani 1 1 d . . . . .
O36 O 0.4808(6) 0.1884(5) 0.7992(5) 0.093(2) Uani 1 1 d . . . . .
N37 N 0.5852(7) 0.2055(5) 0.8511(6) 0.0672(19) Uani 1 1 d . . . . .
O38 O 0.6383(10) 0.2484(7) 0.8061(7) 0.165(4) Uani 1 1 d . . . . .
O39 O 0.6258(9) 0.1860(7) 0.9357(5) 0.161(4) Uani 1 1 d . . . . .
O40 O 0.3904(4) 0.2259(3) 0.4762(3) 0.0566(13) Uani 1 1 d D . . . .
H40 H 0.351101 0.281790 0.444177 0.068 Uiso 1 1 calc DR U . . .
C41 C 0.3963(8) 0.1443(6) 0.4175(6) 0.079(3) Uani 1 1 d . . . . .
H41A H 0.476320 0.115088 0.443323 0.119 Uiso 1 1 calc R U . . .
H41B H 0.381371 0.165161 0.351139 0.119 Uiso 1 1 calc R U . . .
H41C H 0.335167 0.097371 0.418495 0.119 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
Cu1 O10 1.902(4) . ?
Cu1 O29 1.907(4) . ?
Cu1 N18 1.918(7) . ?
Cu1 N21 1.919(6) . ?
Mn1 O29 2.121(4) . ?
Mn1 O40 2.195(5) . ?
Mn1 O32 2.312(5) . ?
Mn1 O34 2.321(6) . ?
Mn1 O10 2.329(4) . ?
Mn1 O36 2.362(7) . ?
Mn1 O30 2.502(4) . ?
O10 C11 1.331(8) . ?
C11 C12 1.390(10) . ?
C11 C16 1.411(10) . ?
C12 C13 1.355(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.344(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(11) . ?
C17 N18 1.263(9) . ?
C17 H17 0.9300 . ?
N18 C19B 1.481(16) . ?
N18 C19A 1.49(2) . ?
C19A C20A 1.50(3) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A N21 1.45(2) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C19B C20B 1.59(3) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B N21 1.504(19) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
N21 C22 1.283(10) . ?
C22 C23 1.426(10) . ?
C22 H22 0.9300 . ?
C23 C28 1.389(9) . ?
C23 C24 1.411(10) . ?
C24 C25 1.356(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(10) . ?
C26 H26 0.9300 . ?
C27 O30 1.366(8) . ?
C27 C28 1.421(10) . ?
C28 O29 1.326(7) . ?
O30 C31 1.431(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O32 N33 1.241(7) . ?
N33 O35 1.193(7) . ?
N33 O34 1.248(7) . ?
O36 N37 1.208(8) . ?
N37 O39 1.183(9) . ?
N37 O38 1.192(10) . ?
O40 C41 1.421(9) . ?
O40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 O29 85.37(18) . . ?
O10 Cu1 N18 95.0(2) . . ?
O29 Cu1 N18 175.7(2) . . ?
O10 Cu1 N21 178.3(2) . . ?
O29 Cu1 N21 94.4(2) . . ?
N18 Cu1 N21 85.1(3) . . ?
O29 Mn1 O40 87.25(17) . . ?
O29 Mn1 O32 166.0(2) . . ?
O40 Mn1 O32 96.50(19) . . ?
O29 Mn1 O34 140.19(18) . . ?
O40 Mn1 O34 82.7(2) . . ?
O32 Mn1 O34 53.77(19) . . ?
O29 Mn1 O10 70.77(16) . . ?
O40 Mn1 O10 82.10(17) . . ?
O32 Mn1 O10 96.35(17) . . ?
O34 Mn1 O10 144.34(18) . . ?
O29 Mn1 O36 90.88(19) . . ?
O40 Mn1 O36 156.0(2) . . ?
O32 Mn1 O36 80.2(2) . . ?
O34 Mn1 O36 112.9(2) . . ?
O10 Mn1 O36 74.76(19) . . ?
O29 Mn1 O30 66.48(16) . . ?
O40 Mn1 O30 90.18(17) . . ?
O32 Mn1 O30 126.76(18) . . ?
O34 Mn1 O30 75.11(17) . . ?
O10 Mn1 O30 136.84(15) . . ?
O36 Mn1 O30 110.9(2) . . ?
C11 O10 Cu1 125.1(4) . . ?
C11 O10 Mn1 136.6(4) . . ?
Cu1 O10 Mn1 98.19(18) . . ?
O10 C11 C12 119.1(6) . . ?
O10 C11 C16 124.6(7) . . ?
C12 C11 C16 116.3(7) . . ?
C13 C12 C11 122.2(7) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 120.7(8) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.2(8) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 120.0(7) . . ?
C15 C16 C17 116.8(7) . . ?
C11 C16 C17 123.1(7) . . ?
N18 C17 C16 126.2(7) . . ?
N18 C17 H17 116.9 . . ?
C16 C17 H17 116.9 . . ?
C17 N18 C19B 120.6(9) . . ?
C17 N18 C19A 121.0(10) . . ?
C17 N18 Cu1 125.7(5) . . ?
C19B N18 Cu1 111.4(8) . . ?
C19A N18 Cu1 111.7(9) . . ?
N18 C19A C20A 106(2) . . ?
N18 C19A H19A 110.6 . . ?
C20A C19A H19A 110.6 . . ?
N18 C19A H19B 110.6 . . ?
C20A C19A H19B 110.6 . . ?
H19A C19A H19B 108.8 . . ?
N21 C20A C19A 109.0(17) . . ?
N21 C20A H20A 109.9 . . ?
C19A C20A H20A 109.9 . . ?
N21 C20A H20B 109.9 . . ?
C19A C20A H20B 109.9 . . ?
H20A C20A H20B 108.3 . . ?
N18 C19B C20B 103.5(15) . . ?
N18 C19B H19C 111.1 . . ?
C20B C19B H19C 111.1 . . ?
N18 C19B H19D 111.1 . . ?
C20B C19B H19D 111.1 . . ?
H19C C19B H19D 109.0 . . ?
N21 C20B C19B 101.9(16) . . ?
N21 C20B H20C 111.4 . . ?
C19B C20B H20C 111.4 . . ?
N21 C20B H20D 111.4 . . ?
C19B C20B H20D 111.4 . . ?
H20C C20B H20D 109.2 . . ?
C22 N21 C20A 122.0(9) . . ?
C22 N21 C20B 121.6(9) . . ?
C22 N21 Cu1 125.0(6) . . ?
C20A N21 Cu1 111.6(9) . . ?
C20B N21 Cu1 111.8(8) . . ?
N21 C22 C23 126.4(7) . . ?
N21 C22 H22 116.8 . . ?
C23 C22 H22 116.8 . . ?
C28 C23 C24 119.0(7) . . ?
C28 C23 C22 123.0(6) . . ?
C24 C23 C22 117.9(6) . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.1(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 O30 126.3(7) . . ?
C26 C27 C28 120.3(7) . . ?
O30 C27 C28 113.3(5) . . ?
O29 C28 C23 125.1(6) . . ?
O29 C28 C27 116.5(5) . . ?
C23 C28 C27 118.4(6) . . ?
C28 O29 Cu1 125.4(4) . . ?
C28 O29 Mn1 129.0(4) . . ?
Cu1 O29 Mn1 105.5(2) . . ?
C27 O30 C31 116.1(5) . . ?
C27 O30 Mn1 114.7(4) . . ?
C31 O30 Mn1 128.7(4) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N33 O32 Mn1 95.7(4) . . ?
O35 N33 O32 123.7(6) . . ?
O35 N33 O34 121.6(7) . . ?
O32 N33 O34 114.7(6) . . ?
N33 O34 Mn1 95.1(4) . . ?
N37 O36 Mn1 106.3(6) . . ?
O39 N37 O38 125.5(10) . . ?
O39 N37 O36 123.9(9) . . ?
O38 N37 O36 110.5(9) . . ?
C41 O40 Mn1 124.3(5) . . ?
C41 O40 H40 117.9 . . ?
Mn1 O40 H40 117.9 . . ?
O40 C41 H41A 109.5 . . ?
O40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O10 C11 C12 173.9(5) . . . . ?
Mn1 O10 C11 C12 -11.1(10) . . . . ?
Cu1 O10 C11 C16 -6.0(9) . . . . ?
Mn1 O10 C11 C16 169.1(4) . . . . ?
O10 C11 C12 C13 179.5(7) . . . . ?
C16 C11 C12 C13 -0.7(11) . . . . ?
C11 C12 C13 C14 -2.2(12) . . . . ?
C12 C13 C14 C15 4.0(12) . . . . ?
C13 C14 C15 C16 -2.8(11) . . . . ?
C14 C15 C16 C11 0.0(11) . . . . ?
C14 C15 C16 C17 176.3(7) . . . . ?
O10 C11 C16 C15 -178.4(6) . . . . ?
C12 C11 C16 C15 1.8(10) . . . . ?
O10 C11 C16 C17 5.6(11) . . . . ?
C12 C11 C16 C17 -174.3(7) . . . . ?
C15 C16 C17 N18 -179.6(8) . . . . ?
C11 C16 C17 N18 -3.5(12) . . . . ?
C16 C17 N18 C19B 163.2(13) . . . . ?
C16 C17 N18 C19A -162.6(17) . . . . ?
C16 C17 N18 Cu1 1.9(12) . . . . ?
C17 N18 C19A C20A -158.2(18) . . . . ?
Cu1 N18 C19A C20A 35(3) . . . . ?
N18 C19A C20A N21 -44(3) . . . . ?
C17 N18 C19B C20B 152.8(15) . . . . ?
Cu1 N18 C19B C20B -43(2) . . . . ?
N18 C19B C20B N21 53(2) . . . . ?
C19A C20A N21 C22 -158(2) . . . . ?
C19A C20A N21 Cu1 34(3) . . . . ?
C19B C20B N21 C22 151.9(13) . . . . ?
C19B C20B N21 Cu1 -42(2) . . . . ?
C20A N21 C22 C23 -165.8(15) . . . . ?
C20B N21 C22 C23 164.1(14) . . . . ?
Cu1 N21 C22 C23 -0.5(11) . . . . ?
N21 C22 C23 C28 -5.8(12) . . . . ?
N21 C22 C23 C24 177.9(7) . . . . ?
C28 C23 C24 C25 1.7(11) . . . . ?
C22 C23 C24 C25 178.1(7) . . . . ?
C23 C24 C25 C26 -2.8(13) . . . . ?
C24 C25 C26 C27 1.7(13) . . . . ?
C25 C26 C27 O30 179.9(7) . . . . ?
C25 C26 C27 C28 0.4(12) . . . . ?
C24 C23 C28 O29 179.5(6) . . . . ?
C22 C23 C28 O29 3.4(11) . . . . ?
C24 C23 C28 C27 0.4(10) . . . . ?
C22 C23 C28 C27 -175.8(6) . . . . ?
C26 C27 C28 O29 179.3(6) . . . . ?
O30 C27 C28 O29 -0.2(8) . . . . ?
C26 C27 C28 C23 -1.4(10) . . . . ?
O30 C27 C28 C23 179.0(5) . . . . ?
C23 C28 O29 Cu1 4.9(9) . . . . ?
C27 C28 O29 Cu1 -175.9(4) . . . . ?
C23 C28 O29 Mn1 -179.4(5) . . . . ?
C27 C28 O29 Mn1 -0.2(8) . . . . ?
C26 C27 O30 C31 8.1(10) . . . . ?
C28 C27 O30 C31 -172.3(6) . . . . ?
C26 C27 O30 Mn1 -179.1(6) . . . . ?
C28 C27 O30 Mn1 0.5(7) . . . . ?
Mn1 O32 N33 O35 171.4(6) . . . . ?
Mn1 O32 N33 O34 -8.5(6) . . . . ?
O35 N33 O34 Mn1 -171.5(6) . . . . ?
O32 N33 O34 Mn1 8.4(6) . . . . ?
Mn1 O36 N37 O39 -173.6(8) . . . . ?
Mn1 O36 N37 O38 9.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O32 0.93 2.41 3.248(9) 150.6 .
C17 H17 O35 0.93 2.46 3.379(9) 171.4 1_455
C22 H22 O36 0.93 2.59 3.492(10) 162.5 2_556
C31 H31B O34 0.96 2.44 3.065(9) 122.7 .
C31 H31C O35 0.96 2.55 3.492(10) 165.7 2_656
O40 H40 O38 0.93 2.62 3.129(12) 115.0 4_565
O40 H40 O39 0.93 2.61 3.157(12) 118.3 4_565
C41 H41C O35 0.96 2.58 3.392(10) 142.8 3_656

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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 1922285'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H78 Cl2 Cu4 Mn2 N8 O26'
_chemical_formula_weight         2026.46

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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.560(2)
_cell_length_b                   8.5983(13)
_cell_length_c                   31.676(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.136(3)
_cell_angle_gamma                90
_cell_volume                     4127.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7451
_cell_measurement_theta_min      2.459
_cell_measurement_theta_max      25.212

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            40209
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         25.212
_diffrn_reflns_theta_full        25.212
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7429
_reflns_number_gt                4256
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0340P)²+8.2958P] 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         7429
_refine_ls_number_parameters     604
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.051
_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
Mn1 Mn 0.57165(5) 0.56152(9) 0.56200(2) 0.0420(2) Uani 1 1 d . . . . .
Cu1 Cu 0.77674(4) 0.63995(8) 0.57308(2) 0.0486(2) Uani 1 1 d . . . . .
Cu2 Cu 0.62304(4) 0.62039(8) 0.72644(2) 0.0487(2) Uani 1 1 d . . . . .
O1 O 0.5618(2) 0.7444(5) 0.60910(10) 0.0487(9) Uani 1 1 d D . . . .
H1A H 0.6151(15) 0.765(7) 0.6204(14) 0.073 Uiso 1 1 d D U . . .
H1B H 0.537(3) 0.716(6) 0.6286(12) 0.073 Uiso 1 1 d D U . . .
O10 O 0.6688(2) 0.7117(4) 0.53670(10) 0.0456(9) Uani 1 1 d . . . . .
C11 C 0.6632(4) 0.8149(6) 0.50473(16) 0.0469(14) Uani 1 1 d . . . . .
C12 C 0.5806(4) 0.8689(6) 0.48401(17) 0.0585(16) Uani 1 1 d . . . . .
H12 H 0.530921 0.831364 0.492371 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5706(5) 0.9776(7) 0.45113(19) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.514834 1.015362 0.438275 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6435(6) 1.0300(8) 0.4374(2) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.636844 1.101165 0.414724 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7241(6) 0.9778(8) 0.4568(2) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.772572 1.013229 0.446989 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7380(5) 0.8718(6) 0.49144(18) 0.0588(16) Uani 1 1 d . . . . .
C17 C 0.8280(5) 0.8343(8) 0.5116(2) 0.0713(19) Uani 1 1 d . . . . .
H17 H 0.871562 0.876136 0.499172 0.086 Uiso 1 1 calc R U . . .
N18 N 0.8532(3) 0.7490(6) 0.54487(17) 0.0617(13) Uani 1 1 d . . . . .
C19 C 0.9465(5) 0.7148(11) 0.5633(3) 0.110(3) Uani 1 1 d . . . . .
H19A H 0.967044 0.640167 0.544808 0.131 Uiso 1 1 calc R U . . .
H19B H 0.980581 0.809373 0.563548 0.131 Uiso 1 1 calc R U . . .
C20 C 0.9616(4) 0.6552(10) 0.6054(3) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.979600 0.739021 0.625966 0.127 Uiso 1 1 calc R U . . .
H20B H 1.009339 0.580212 0.609486 0.127 Uiso 1 1 calc R U . . .
N21 N 0.8828(3) 0.5800(6) 0.61393(17) 0.0591(13) Uani 1 1 d . . . . .
C22 C 0.8871(4) 0.4886(7) 0.6460(2) 0.0615(17) Uani 1 1 d . . . . .
H22 H 0.942904 0.467612 0.663051 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8138(3) 0.4154(6) 0.65796(17) 0.0482(14) Uani 1 1 d . . . . .
C24 C 0.8296(4) 0.3205(7) 0.69512(19) 0.0650(17) Uani 1 1 d . . . . .
H24 H 0.887186 0.308842 0.711259 0.078 Uiso 1 1 calc R U . . .
C25 C 0.7641(5) 0.2465(7) 0.70790(19) 0.0687(18) Uani 1 1 d . . . . .
H25 H 0.776936 0.183599 0.732419 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6781(4) 0.2626(6) 0.68515(16) 0.0539(15) Uani 1 1 d . . . . .
H26 H 0.632893 0.212331 0.694520 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6595(3) 0.3528(6) 0.64870(15) 0.0436(13) Uani 1 1 d . . . . .
C28 C 0.7270(3) 0.4324(6) 0.63448(16) 0.0419(12) Uani 1 1 d . . . . .
O29 O 0.7027(2) 0.5185(4) 0.59945(10) 0.0451(9) Uani 1 1 d . . . . .
O30 O 0.5778(2) 0.3742(4) 0.62207(10) 0.0489(9) Uani 1 1 d . . . . .
C31 C 0.5061(4) 0.2887(7) 0.63158(18) 0.0623(16) Uani 1 1 d . . . . .
H31A H 0.518005 0.179332 0.630650 0.093 Uiso 1 1 calc R U . . .
H31B H 0.452942 0.312932 0.610523 0.093 Uiso 1 1 calc R U . . .
H31C H 0.499014 0.316101 0.659971 0.093 Uiso 1 1 calc R U . . .
O32 O 0.4348(2) 0.5490(5) 0.55513(11) 0.0582(10) Uani 1 1 d . . . . .
C33 C 0.3903(3) 0.5823(6) 0.51823(18) 0.0431(13) Uani 1 1 d . . . . .
C34 C 0.2931(3) 0.5993(6) 0.51220(15) 0.0408(13) Uani 1 1 d . . . . .
C35 C 0.2480(4) 0.5298(7) 0.53990(17) 0.0584(16) Uani 1 1 d . . . . .
H35 H 0.278249 0.469368 0.562862 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1574(4) 0.5501(9) 0.5335(2) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.126418 0.502388 0.551837 0.093 Uiso 1 1 calc R U . . .
C37 C 0.1141(4) 0.6415(9) 0.4997(2) 0.079(2) Uani 1 1 d . . . . .
H37 H 0.053686 0.657234 0.495759 0.095 Uiso 1 1 calc R U . . .
C38 C 0.1577(4) 0.7090(8) 0.4721(2) 0.0695(18) Uani 1 1 d . . . . .
H38 H 0.127379 0.769203 0.449082 0.083 Uiso 1 1 calc R U . . .
C39 C 0.2469(4) 0.6877(6) 0.47838(18) 0.0554(15) Uani 1 1 d . . . . .
H39 H 0.276899 0.733997 0.459400 0.067 Uiso 1 1 calc R U . . .
O40 O 0.4245(2) 0.6072(4) 0.48643(11) 0.0513(9) Uani 1 1 d . . . . .
O41 O 0.5142(2) 0.6445(4) 0.68492(10) 0.0527(10) Uani 1 1 d . . . . .
C42 C 0.4361(4) 0.5959(6) 0.68843(16) 0.0473(14) Uani 1 1 d . . . . .
C43 C 0.3645(4) 0.6058(7) 0.65252(17) 0.0575(16) Uani 1 1 d . . . . .
H43 H 0.373610 0.645810 0.626607 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2817(4) 0.5581(7) 0.65455(19) 0.0660(17) Uani 1 1 d . . . . .
H44 H 0.235808 0.567310 0.630081 0.079 Uiso 1 1 calc R U . . .
C45 C 0.2647(4) 0.4970(7) 0.6918(2) 0.0694(18) Uani 1 1 d . . . . .
H45 H 0.207951 0.465820 0.692820 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3323(4) 0.4832(6) 0.72705(19) 0.0616(16) Uani 1 1 d . . . . .
H46 H 0.321357 0.441133 0.752361 0.074 Uiso 1 1 calc R U . . .
C47 C 0.4182(4) 0.5304(6) 0.72657(16) 0.0448(13) Uani 1 1 d . . . . .
C48 C 0.4846(4) 0.5079(6) 0.76561(17) 0.0542(15) Uani 1 1 d . . . . .
H48 H 0.466860 0.465258 0.789247 0.065 Uiso 1 1 calc R U . . .
N49 N 0.5660(3) 0.5417(5) 0.77050(13) 0.0551(12) Uani 1 1 d . . . . .
C50 C 0.6287(4) 0.5175(8) 0.81211(17) 0.0676(18) Uani 1 1 d . . . . .
H50A H 0.606913 0.438375 0.828841 0.081 Uiso 1 1 calc R U . . .
H50B H 0.636944 0.613265 0.828749 0.081 Uiso 1 1 calc R U . . .
C51 C 0.7142(4) 0.4667(7) 0.80225(18) 0.0691(18) Uani 1 1 d . . . . .
H51A H 0.761980 0.476435 0.827800 0.083 Uiso 1 1 calc R U . . .
H51B H 0.710535 0.359131 0.792819 0.083 Uiso 1 1 calc R U . . .
N52 N 0.7296(3) 0.5690(5) 0.76753(13) 0.0559(12) Uani 1 1 d . . . . .
C53 C 0.8068(4) 0.6201(7) 0.76802(18) 0.0590(16) Uani 1 1 d . . . . .
H53 H 0.852325 0.589249 0.790909 0.071 Uiso 1 1 calc R U . . .
C54 C 0.8287(4) 0.7206(6) 0.73627(17) 0.0508(14) Uani 1 1 d . . . . .
C55 C 0.9151(4) 0.7725(8) 0.7425(2) 0.080(2) Uani 1 1 d . . . . .
H55 H 0.956194 0.740363 0.767076 0.097 Uiso 1 1 calc R U . . .
C56 C 0.9417(4) 0.8679(9) 0.7141(3) 0.087(2) Uani 1 1 d . . . . .
H56 H 1.000109 0.900721 0.719258 0.104 Uiso 1 1 calc R U . . .
C57 C 0.8816(4) 0.9167(7) 0.6773(2) 0.0673(17) Uani 1 1 d . . . . .
H57 H 0.899278 0.984241 0.657933 0.081 Uiso 1 1 calc R U . . .
C58 C 0.7966(4) 0.8657(6) 0.66933(18) 0.0553(15) Uani 1 1 d . . . . .
C59 C 0.7658(4) 0.7679(6) 0.69891(16) 0.0473(13) Uani 1 1 d . . . . .
O60 O 0.6831(2) 0.7297(4) 0.68995(10) 0.0509(9) Uani 1 1 d . . . . .
O61 O 0.7320(3) 0.9018(5) 0.63368(12) 0.0700(12) Uani 1 1 d . . . . .
C62 C 0.7479(4) 1.0193(6) 0.60513(18) 0.0677(18) Uani 1 1 d . . . . .
H62A H 0.763976 1.113991 0.621018 0.102 Uiso 1 1 calc R U . . .
H62B H 0.695416 1.036175 0.582909 0.102 Uiso 1 1 calc R U . . .
H62C H 0.795034 0.987497 0.592088 0.102 Uiso 1 1 calc R U . . .
Cl1A Cl 0.93427(13) 0.8424(3) 0.39246(6) 0.0946(6) Uani 0.554(12) 1 d D . P A 1
O2A O 0.8705(10) 0.7436(18) 0.3722(5) 0.228(8) Uani 0.554(12) 1 d D U P A 1
O3A O 0.9504(8) 0.8280(18) 0.4356(3) 0.125(5) Uani 0.554(12) 1 d D U P A 1
O4A O 0.9058(8) 0.9937(12) 0.3783(4) 0.143(5) Uani 0.554(12) 1 d D U P A 1
O5A O 1.0072(8) 0.8177(16) 0.3765(4) 0.160(6) Uani 0.554(12) 1 d D U P A 1
Cl1B Cl 0.93427(13) 0.8424(3) 0.39246(6) 0.0946(6) Uani 0.446(12) 1 d D . P A 2
O2B O 0.9559(10) 0.6807(15) 0.3972(5) 0.170(8) Uani 0.446(12) 1 d D U P A 2
O3B O 0.9678(11) 0.9152(18) 0.4327(4) 0.135(7) Uani 0.446(12) 1 d D U P A 2
O4B O 0.8406(7) 0.8457(17) 0.3817(4) 0.115(5) Uani 0.446(12) 1 d D U P A 2
O5B O 0.9684(11) 0.908(2) 0.3613(5) 0.193(9) Uani 0.446(12) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O32 2.094(3) . ?
Mn1 O40 2.122(4) 3_666 ?
Mn1 O29 2.146(3) . ?
Mn1 O1 2.196(4) . ?
Mn1 O10 2.269(3) . ?
Mn1 O30 2.478(3) . ?
Cu1 O29 1.885(3) . ?
Cu1 N18 1.891(5) . ?
Cu1 O10 1.910(3) . ?
Cu1 N21 1.921(5) . ?
Cu2 O60 1.893(3) . ?
Cu2 O41 1.905(3) . ?
Cu2 N52 1.913(5) . ?
Cu2 N49 1.938(4) . ?
O1 H1A 0.844(19) . ?
O1 H1B 0.840(19) . ?
O10 C11 1.334(6) . ?
C11 C12 1.384(7) . ?
C11 C16 1.412(7) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.343(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.437(9) . ?
C17 N18 1.271(7) . ?
C17 H17 0.9300 . ?
N18 C19 1.465(8) . ?
C19 C20 1.398(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N21 1.465(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N21 C22 1.274(7) . ?
C22 C23 1.428(8) . ?
C22 H22 0.9300 . ?
C23 C28 1.394(7) . ?
C23 C24 1.407(7) . ?
C24 C25 1.340(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9300 . ?
C27 O30 1.369(6) . ?
C27 C28 1.411(7) . ?
C28 O29 1.316(5) . ?
O30 C31 1.424(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O32 C33 1.249(6) . ?
C33 O40 1.260(6) . ?
C33 C34 1.487(7) . ?
C34 C39 1.376(7) . ?
C34 C35 1.378(7) . ?
C35 C36 1.389(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O41 C42 1.313(6) . ?
C42 C43 1.402(7) . ?
C42 C47 1.417(7) . ?
C43 C44 1.368(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.371(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.355(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.400(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.433(7) . ?
C48 N49 1.275(6) . ?
C48 H48 0.9300 . ?
N49 C50 1.466(7) . ?
C50 C51 1.499(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N52 1.469(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
N52 C53 1.275(7) . ?
C53 C54 1.426(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(8) . ?
C54 C59 1.414(7) . ?
C55 C56 1.350(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.384(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.362(7) . ?
C57 H57 0.9300 . ?
C58 O61 1.366(6) . ?
C58 C59 1.421(7) . ?
C59 O60 1.295(6) . ?
O61 C62 1.415(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Cl1A O3A 1.337(9) . ?
Cl1A O2A 1.353(12) . ?
Cl1A O5A 1.359(10) . ?
Cl1A O4A 1.414(9) . ?
Cl1B O5B 1.346(13) . ?
Cl1B O3B 1.408(12) . ?
Cl1B O4B 1.420(11) . ?
Cl1B O2B 1.431(12) . ?

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
O32 Mn1 O40 94.89(14) . 3_666 ?
O32 Mn1 O29 149.90(14) . . ?
O40 Mn1 O29 95.88(13) 3_666 . ?
O32 Mn1 O1 83.17(14) . . ?
O40 Mn1 O1 176.45(14) 3_666 . ?
O29 Mn1 O1 87.24(13) . . ?
O32 Mn1 O10 137.42(14) . . ?
O40 Mn1 O10 90.17(12) 3_666 . ?
O29 Mn1 O10 70.57(12) . . ?
O1 Mn1 O10 89.28(13) . . ?
O32 Mn1 O30 84.67(13) . . ?
O40 Mn1 O30 96.22(13) 3_666 . ?
O29 Mn1 O30 66.27(12) . . ?
O1 Mn1 O30 86.56(12) . . ?
O10 Mn1 O30 136.78(12) . . ?
O29 Cu1 N18 176.02(18) . . ?
O29 Cu1 O10 84.51(14) . . ?
N18 Cu1 O10 96.7(2) . . ?
O29 Cu1 N21 94.05(18) . . ?
N18 Cu1 N21 85.1(2) . . ?
O10 Cu1 N21 174.57(17) . . ?
O60 Cu2 O41 90.53(15) . . ?
O60 Cu2 N52 93.36(18) . . ?
O41 Cu2 N52 172.88(19) . . ?
O60 Cu2 N49 169.53(18) . . ?
O41 Cu2 N49 93.10(18) . . ?
N52 Cu2 N49 84.1(2) . . ?
Mn1 O1 H1A 103(4) . . ?
Mn1 O1 H1B 114(4) . . ?
H1A O1 H1B 109(3) . . ?
C11 O10 Cu1 124.7(3) . . ?
C11 O10 Mn1 135.5(3) . . ?
Cu1 O10 Mn1 99.68(14) . . ?
O10 C11 C12 118.4(5) . . ?
O10 C11 C16 122.7(5) . . ?
C12 C11 C16 118.8(5) . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 122.5(7) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 117.8(6) . . ?
C15 C16 C17 117.0(6) . . ?
C11 C16 C17 125.2(6) . . ?
N18 C17 C16 125.7(6) . . ?
N18 C17 H17 117.1 . . ?
C16 C17 H17 117.1 . . ?
C17 N18 C19 122.5(6) . . ?
C17 N18 Cu1 124.7(5) . . ?
C19 N18 Cu1 112.7(5) . . ?
C20 C19 N18 112.9(6) . . ?
C20 C19 H19A 109.0 . . ?
N18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 N21 111.8(6) . . ?
C19 C20 H20A 109.2 . . ?
N21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
N21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 N21 C20 121.7(6) . . ?
C22 N21 Cu1 125.8(4) . . ?
C20 N21 Cu1 112.6(5) . . ?
N21 C22 C23 125.7(5) . . ?
N21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 C22 123.2(5) . . ?
C24 C23 C22 118.6(5) . . ?
C25 C24 C23 121.8(6) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 O30 125.9(5) . . ?
C26 C27 C28 121.0(5) . . ?
O30 C27 C28 113.1(4) . . ?
O29 C28 C23 124.5(5) . . ?
O29 C28 C27 116.8(4) . . ?
C23 C28 C27 118.7(5) . . ?
C28 O29 Cu1 126.8(3) . . ?
C28 O29 Mn1 128.1(3) . . ?
Cu1 O29 Mn1 105.03(15) . . ?
C27 O30 C31 117.5(4) . . ?
C27 O30 Mn1 115.4(3) . . ?
C31 O30 Mn1 127.1(3) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 O32 Mn1 114.8(3) . . ?
O32 C33 O40 122.8(5) . . ?
O32 C33 C34 118.3(5) . . ?
O40 C33 C34 118.9(5) . . ?
C39 C34 C35 118.9(5) . . ?
C39 C34 C33 119.4(5) . . ?
C35 C34 C33 121.7(5) . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 121.3(6) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C34 121.4(6) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C33 O40 Mn1 123.3(3) . 3_666 ?
C42 O41 Cu2 127.0(3) . . ?
O41 C42 C43 119.5(5) . . ?
O41 C42 C47 124.3(5) . . ?
C43 C42 C47 116.3(5) . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 121.6(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 118.5(6) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C47 122.0(5) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C42 119.8(5) . . ?
C46 C47 C48 117.0(5) . . ?
C42 C47 C48 123.2(5) . . ?
N49 C48 C47 125.1(5) . . ?
N49 C48 H48 117.4 . . ?
C47 C48 H48 117.4 . . ?
C48 N49 C50 121.1(5) . . ?
C48 N49 Cu2 126.7(4) . . ?
C50 N49 Cu2 112.1(4) . . ?
N49 C50 C51 107.1(5) . . ?
N49 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
N49 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
N52 C51 C50 106.6(5) . . ?
N52 C51 H51A 110.4 . . ?
C50 C51 H51A 110.4 . . ?
N52 C51 H51B 110.4 . . ?
C50 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C53 N52 C51 120.7(5) . . ?
C53 N52 Cu2 126.7(4) . . ?
C51 N52 Cu2 112.6(4) . . ?
N52 C53 C54 125.2(5) . . ?
N52 C53 H53 117.4 . . ?
C54 C53 H53 117.4 . . ?
C55 C54 C59 119.4(6) . . ?
C55 C54 C53 118.4(6) . . ?
C59 C54 C53 122.2(5) . . ?
C56 C55 C54 122.3(6) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.0(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 O61 125.5(6) . . ?
C57 C58 C59 121.9(6) . . ?
O61 C58 C59 112.6(5) . . ?
O60 C59 C54 125.2(5) . . ?
O60 C59 C58 118.2(5) . . ?
C54 C59 C58 116.6(5) . . ?
C59 O60 Cu2 126.5(3) . . ?
C58 O61 C62 119.2(5) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3A Cl1A O2A 112.0(8) . . ?
O3A Cl1A O5A 112.7(7) . . ?
O2A Cl1A O5A 108.0(8) . . ?
O3A Cl1A O4A 112.4(7) . . ?
O2A Cl1A O4A 106.5(7) . . ?
O5A Cl1A O4A 104.7(7) . . ?
O5B Cl1B O3B 110.4(8) . . ?
O5B Cl1B O4B 111.7(8) . . ?
O3B Cl1B O4B 110.9(8) . . ?
O5B Cl1B O2B 111.3(9) . . ?
O3B Cl1B O2B 107.9(8) . . ?
O4B Cl1B O2B 104.4(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O60 0.844(19) 2.24(4) 2.817(5) 126(4) .
O1 H1A O61 0.844(19) 2.13(3) 2.917(5) 156(5) .
O1 H1B O41 0.840(19) 1.99(2) 2.805(4) 163(4) .
C12 H12 O40 0.93 2.52 3.325(7) 145.0 .
C31 H31B O32 0.96 2.66 3.299(7) 124.8 .
C53 H53 O5B 0.93 2.53 3.427(18) 161.7 4_576
C51 H51A O4A 0.97 2.45 3.397(12) 165.1 4_576
C51 H51A O4B 0.97 2.41 3.247(14) 144.6 4_576
C17 H17 O3A 0.93 2.62 3.393(12) 141.1 .
C57 H57 O5A 0.93 2.63 3.529(14) 162.0 3_776
C57 H57 O5B 0.93 2.46 3.242(14) 142.1 3_776
C20 H20B O2B 0.97 2.33 3.169(15) 144.6 3_766
C19 H19B O3B 0.97 2.49 3.441(18) 165.0 3_776

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1922286'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Cl2 Cu2 Mn2 N4 O10'
_chemical_formula_weight         1142.72

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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.7423(6)
_cell_length_b                   10.1101(6)
_cell_length_c                   11.7562(6)
_cell_angle_alpha                92.292(3)
_cell_angle_beta                 90.616(2)
_cell_angle_gamma                92.587(3)
_cell_volume                     1155.74(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4080
_cell_measurement_theta_min      1.734
_cell_measurement_theta_max      25.225

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.896
_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            13877
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         25.225
_diffrn_reflns_theta_full        25.225
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4080
_reflns_number_gt                3267
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0796P)²+2.5596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4078
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.32726(6) 0.20602(6) 0.56744(6) 0.0497(2) Uani 1 1 d . . . . .
Mn1 Mn 0.60045(7) 0.11883(7) 0.68307(6) 0.0428(2) Uani 1 1 d . . . . .
Cl1 Cl 0.75630(15) -0.03634(14) 0.61802(14) 0.0652(4) Uani 1 1 d . . . . .
O10 O 0.5190(3) 0.2215(3) 0.5375(3) 0.0492(8) Uani 1 1 d . . . . .
C11 C 0.5725(5) 0.2834(5) 0.4498(4) 0.0434(11) Uani 1 1 d . . . . .
C12 C 0.7059(5) 0.2553(5) 0.4169(5) 0.0515(12) Uani 1 1 d . . . . .
H12 H 0.753508 0.193501 0.456290 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7680(7) 0.3168(6) 0.3282(5) 0.0662(16) Uani 1 1 d . . . . .
H13 H 0.855758 0.294452 0.306538 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7008(8) 0.4119(7) 0.2706(5) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.744082 0.454817 0.211304 0.095 Uiso 1 1 calc R U . . .
C15 C 0.5711(7) 0.4427(6) 0.3008(5) 0.0687(17) Uani 1 1 d . . . . .
H15 H 0.527992 0.508830 0.263128 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5006(6) 0.3769(5) 0.3878(4) 0.0513(13) Uani 1 1 d . . . . .
C17 C 0.3586(7) 0.4087(5) 0.4094(5) 0.0620(16) Uani 1 1 d . . . . .
H17 H 0.324366 0.479366 0.371421 0.074 Uiso 1 1 calc R U . . .
N18 N 0.2784(5) 0.3485(4) 0.4752(4) 0.0569(12) Uani 1 1 d . . . . .
C19 C 0.1343(6) 0.3843(7) 0.4929(7) 0.084(2) Uani 1 1 d . . . . .
H19A H 0.094776 0.410879 0.421783 0.100 Uiso 1 1 calc R U . . .
H19B H 0.131588 0.458343 0.547800 0.100 Uiso 1 1 calc R U . . .
C20 C 0.0522(6) 0.2672(8) 0.5358(7) 0.087(2) Uani 1 1 d . . . . .
H20A H -0.028699 0.296947 0.574957 0.104 Uiso 1 1 calc R U . . .
H20B H 0.022498 0.207993 0.472501 0.104 Uiso 1 1 calc R U . . .
N21 N 0.1384(4) 0.1986(5) 0.6134(5) 0.0631(13) Uani 1 1 d . . . . .
C22 C 0.0881(6) 0.1308(7) 0.6924(6) 0.0712(19) Uani 1 1 d . . . . .
H22 H -0.006249 0.132832 0.703017 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1645(6) 0.0507(6) 0.7673(5) 0.0607(15) Uani 1 1 d . . . . .
C24 C 0.0936(8) -0.0187(8) 0.8544(7) 0.086(2) Uani 1 1 d . . . . .
H24 H -0.001138 -0.013436 0.860341 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1619(10) -0.0916(8) 0.9281(7) 0.097(3) Uani 1 1 d . . . . .
H25 H 0.113901 -0.134032 0.985245 0.116 Uiso 1 1 calc R U . . .
C26 C 0.3006(9) -0.1041(6) 0.9201(6) 0.078(2) Uani 1 1 d . . . . .
H26 H 0.346155 -0.155465 0.971023 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3727(6) -0.0408(5) 0.8370(5) 0.0583(14) Uani 1 1 d . . . . .
C28 C 0.3075(5) 0.0365(5) 0.7593(5) 0.0532(13) Uani 1 1 d . . . . .
O29 O 0.3846(3) 0.0923(4) 0.6808(3) 0.0560(9) Uani 1 1 d . . . . .
O30 O 0.5111(4) -0.0456(4) 0.8190(4) 0.0672(11) Uani 1 1 d . . . . .
C31 C 0.5858(8) -0.1458(6) 0.8738(6) 0.079(2) Uani 1 1 d . . . . .
H31A H 0.583155 -0.130716 0.954842 0.118 Uiso 1 1 calc R U . . .
H31B H 0.679578 -0.141671 0.849303 0.118 Uiso 1 1 calc R U . . .
H31C H 0.544549 -0.231643 0.853610 0.118 Uiso 1 1 calc R U . . .
O32 O 0.7697(5) 0.2849(5) 0.7164(4) 0.0810(14) Uani 1 1 d . . . . .
C33 C 0.7067(5) 0.3155(5) 0.8026(4) 0.0471(11) Uani 1 1 d . . . . .
C34 C 0.7605(6) 0.4391(5) 0.8713(4) 0.0501(12) Uani 1 1 d . . . . .
C35 C 0.8845(7) 0.5034(7) 0.8435(6) 0.0755(18) Uani 1 1 d . . . . .
H35 H 0.936910 0.469493 0.784434 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9287(9) 0.6160(8) 0.9028(7) 0.099(3) Uani 1 1 d . . . . .
H36 H 1.012174 0.657821 0.884875 0.118 Uiso 1 1 calc R U . . .
C37 C 0.8506(9) 0.6686(7) 0.9895(7) 0.087(2) Uani 1 1 d . . . . .
H37 H 0.881244 0.745801 1.029357 0.104 Uiso 1 1 calc R U . . .
C38 C 0.7295(8) 0.6075(7) 1.0164(6) 0.0753(18) Uani 1 1 d . . . . .
H38 H 0.676581 0.643494 1.074204 0.090 Uiso 1 1 calc R U . . .
C39 C 0.6835(7) 0.4911(6) 0.9581(5) 0.0628(15) Uani 1 1 d . . . . .
H39 H 0.600982 0.448626 0.977701 0.075 Uiso 1 1 calc R U . . .
O40 O 0.6023(5) 0.2601(4) 0.8313(4) 0.0754(12) 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
Cu1 O29 1.890(4) . ?
Cu1 O10 1.905(3) . ?
Cu1 N18 1.911(5) . ?
Cu1 N21 1.922(5) . ?
Mn1 O29 2.108(3) . ?
Mn1 O10 2.196(3) . ?
Mn1 O40 2.208(4) . ?
Mn1 O32 2.319(4) . ?
Mn1 Cl1 2.3442(15) . ?
Mn1 O30 2.488(4) . ?
O10 C11 1.327(6) . ?
C11 C12 1.398(7) . ?
C11 C16 1.421(7) . ?
C12 C13 1.368(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.456(9) . ?
C17 N18 1.260(8) . ?
C17 H17 0.9300 . ?
N18 C19 1.481(8) . ?
C19 C20 1.505(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N21 1.451(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N21 C22 1.266(9) . ?
C22 C23 1.444(10) . ?
C22 H22 0.9300 . ?
C23 C28 1.411(8) . ?
C23 C24 1.430(10) . ?
C24 C25 1.349(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(8) . ?
C26 H26 0.9300 . ?
C27 O30 1.370(7) . ?
C27 C28 1.393(8) . ?
C28 O29 1.324(6) . ?
O30 C31 1.441(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O32 C33 1.226(7) . ?
C33 O40 1.198(7) . ?
C33 C34 1.530(7) . ?
C34 C39 1.374(8) . ?
C34 C35 1.394(9) . ?
C35 C36 1.361(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.353(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?

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
O29 Cu1 O10 83.02(14) . . ?
O29 Cu1 N18 168.53(18) . . ?
O10 Cu1 N18 95.55(18) . . ?
O29 Cu1 N21 94.2(2) . . ?
O10 Cu1 N21 173.92(18) . . ?
N18 Cu1 N21 86.1(2) . . ?
O29 Mn1 O10 71.49(13) . . ?
O29 Mn1 O40 93.33(17) . . ?
O10 Mn1 O40 107.06(16) . . ?
O29 Mn1 O32 139.81(16) . . ?
O10 Mn1 O32 91.36(17) . . ?
O40 Mn1 O32 56.41(17) . . ?
O29 Mn1 Cl1 126.09(12) . . ?
O10 Mn1 Cl1 109.37(11) . . ?
O40 Mn1 Cl1 132.82(14) . . ?
O32 Mn1 Cl1 93.64(12) . . ?
O29 Mn1 O30 66.21(14) . . ?
O10 Mn1 O30 136.64(13) . . ?
O40 Mn1 O30 84.84(15) . . ?
O32 Mn1 O30 127.56(17) . . ?
Cl1 Mn1 O30 88.69(12) . . ?
C11 O10 Cu1 124.1(3) . . ?
C11 O10 Mn1 135.7(3) . . ?
Cu1 O10 Mn1 100.23(15) . . ?
O10 C11 C12 118.4(4) . . ?
O10 C11 C16 123.1(5) . . ?
C12 C11 C16 118.5(5) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.7(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 118.0(5) . . ?
C15 C16 C17 118.3(5) . . ?
C11 C16 C17 123.7(5) . . ?
N18 C17 C16 125.4(5) . . ?
N18 C17 H17 117.3 . . ?
C16 C17 H17 117.3 . . ?
C17 N18 C19 123.1(5) . . ?
C17 N18 Cu1 125.0(4) . . ?
C19 N18 Cu1 111.8(5) . . ?
N18 C19 C20 109.7(5) . . ?
N18 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N18 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N21 C20 C19 108.4(5) . . ?
N21 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
N21 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 N21 C20 121.8(5) . . ?
C22 N21 Cu1 126.1(4) . . ?
C20 N21 Cu1 111.6(5) . . ?
N21 C22 C23 125.7(5) . . ?
N21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C28 C23 C24 117.5(7) . . ?
C28 C23 C22 123.2(6) . . ?
C24 C23 C22 119.3(6) . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 120.0(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
O30 C27 C26 126.0(6) . . ?
O30 C27 C28 112.6(5) . . ?
C26 C27 C28 121.4(6) . . ?
O29 C28 C27 117.4(5) . . ?
O29 C28 C23 123.6(6) . . ?
C27 C28 C23 119.0(5) . . ?
C28 O29 Cu1 127.2(3) . . ?
C28 O29 Mn1 126.9(3) . . ?
Cu1 O29 Mn1 103.95(16) . . ?
C27 O30 C31 118.5(5) . . ?
C27 O30 Mn1 113.6(3) . . ?
C31 O30 Mn1 127.7(4) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 O32 Mn1 86.8(3) . . ?
O40 C33 O32 124.1(5) . . ?
O40 C33 C34 118.8(5) . . ?
O32 C33 C34 116.9(5) . . ?
C39 C34 C35 119.4(5) . . ?
C39 C34 C33 120.0(5) . . ?
C35 C34 C33 120.5(5) . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.8(6) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C33 O40 Mn1 92.7(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20A O32 0.97 2.59 3.500(9) 156.6 1_455
C22 H22 Cl1 0.93 2.95 3.660(6) 133.7 1_455
C26 H26 O40 0.93 2.64 3.517(9) 156.5 2_657

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.088

