# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1990112'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;Calcutta University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-07-17 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            'C42 H46 Cu2 Mn N4 O8'
_chemical_formula_weight         916.85

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/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                   10.3064(15)
_cell_length_b                   11.5974(17)
_cell_length_c                   16.442(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.429(3)
_cell_angle_gamma                90
_cell_volume                     1961.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3496
_cell_measurement_theta_min      2.647
_cell_measurement_theta_max      25.136

_exptl_crystal_description       ROD
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    1.451
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.985
_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            43264
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_full        25.136
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3496
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.1515P] 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         3496
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_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 1.000000 0.500000 0.500000 0.02553(13) Uani 1 2 d S . P . .
Cu1 Cu 0.77033(2) 0.34503(2) 0.54879(2) 0.02864(11) Uani 1 1 d . . . . .
O11 O 0.90910(15) 0.43431(14) 0.60814(9) 0.0323(4) Uani 1 1 d . . . . .
C12 C 0.8887(2) 0.4796(2) 0.67974(13) 0.0306(5) Uani 1 1 d . . . . .
C13 C 0.9445(3) 0.5867(2) 0.70138(15) 0.0449(6) Uani 1 1 d . . . . .
H13 H 0.997123 0.623221 0.665296 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9234(3) 0.6386(3) 0.77417(19) 0.0583(8) Uani 1 1 d . . . . .
H14 H 0.961863 0.709352 0.786884 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8454(3) 0.5865(3) 0.82879(18) 0.0657(9) Uani 1 1 d . . . . .
H15 H 0.827227 0.623531 0.876990 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7953(3) 0.4801(3) 0.81104(16) 0.0560(8) Uani 1 1 d . . . . .
H16 H 0.745785 0.443969 0.849045 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8157(2) 0.4225(2) 0.73721(13) 0.0350(5) Uani 1 1 d . . . . .
C18 C 0.7669(2) 0.3052(2) 0.72371(15) 0.0401(6) Uani 1 1 d . . . . .
N19 N 0.74278(19) 0.26326(18) 0.65185(13) 0.0388(5) Uani 1 1 d . . . . .
C20 C 0.6966(3) 0.1433(3) 0.6445(2) 0.0634(9) Uani 1 1 d . . . . .
H20A H 0.631043 0.130187 0.683453 0.076 Uiso 1 1 calc R U . . .
H20B H 0.768545 0.091401 0.657861 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6400(3) 0.1160(2) 0.5604(2) 0.0614(9) Uani 1 1 d . . . . .
H21A H 0.709531 0.115215 0.523181 0.074 Uiso 1 1 calc R U . . .
H21B H 0.602444 0.039345 0.560636 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5380(3) 0.1994(3) 0.5294(2) 0.0575(8) Uani 1 1 d . . . . .
H22A H 0.482612 0.162644 0.487237 0.069 Uiso 1 1 calc R U . . .
H22B H 0.484367 0.220822 0.573469 0.069 Uiso 1 1 calc R U . . .
N23 N 0.59650(18) 0.30412(18) 0.49594(13) 0.0367(5) Uani 1 1 d . . . . .
C24 C 0.5283(2) 0.3662(2) 0.44437(15) 0.0357(5) Uani 1 1 d . . . . .
C25 C 0.5830(2) 0.4610(2) 0.39875(14) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.5068(3) 0.5130(3) 0.33487(19) 0.0550(8) Uani 1 1 d . . . . .
H26 H 0.420074 0.491149 0.327099 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5535(3) 0.5934(3) 0.2840(2) 0.0670(9) Uani 1 1 d . . . . .
H27 H 0.499577 0.624750 0.242324 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6813(3) 0.6281(3) 0.29464(19) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.713944 0.683177 0.260170 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7599(2) 0.5815(2) 0.35593(15) 0.0399(6) Uani 1 1 d . . . . .
H29 H 0.845282 0.607192 0.363491 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7154(2) 0.49590(19) 0.40780(13) 0.0292(5) Uani 1 1 d . . . . .
O31 O 0.79986(14) 0.45025(14) 0.46132(9) 0.0320(4) Uani 1 1 d . . . . .
C181 C 0.7474(3) 0.2336(3) 0.79853(19) 0.0668(10) Uani 1 1 d . . . . .
H18A H 0.656973 0.233105 0.809435 0.100 Uiso 1 1 calc R U . . .
H18B H 0.797016 0.265963 0.844268 0.100 Uiso 1 1 calc R U . . .
H18C H 0.775983 0.156072 0.789541 0.100 Uiso 1 1 calc R U . . .
C241 C 0.3844(3) 0.3404(3) 0.4269(2) 0.0611(9) Uani 1 1 d . . . . .
H24A H 0.374089 0.285655 0.383183 0.092 Uiso 1 1 calc R U . . .
H24B H 0.339343 0.410299 0.411687 0.092 Uiso 1 1 calc R U . . .
H24C H 0.348959 0.308933 0.474835 0.092 Uiso 1 1 calc R U . . .
O41 O 0.90008(17) 0.21282(15) 0.49972(12) 0.0441(4) Uani 1 1 d . . . . .
O43 O 1.06701(16) 0.32900(14) 0.48186(11) 0.0393(4) Uani 1 1 d . . . . .
C42 C 1.0109(2) 0.2330(2) 0.47772(14) 0.0326(5) Uani 1 1 d . . . . .
C44 C 1.0840(3) 0.1355(2) 0.4405(2) 0.0514(7) Uani 1 1 d . . . . .
H44A H 1.051252 0.063165 0.458880 0.077 Uiso 1 1 calc R U . . .
H44B H 1.174813 0.141673 0.456664 0.077 Uiso 1 1 calc R U . . .
H44C H 1.072533 0.139589 0.382170 0.077 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
Mn1 O43 2.1268(17) 3_766 ?
Mn1 O43 2.1268(17) . ?
Mn1 O11 2.1952(15) 3_766 ?
Mn1 O11 2.1952(14) . ?
Mn1 O31 2.1989(14) 3_766 ?
Mn1 O31 2.1989(14) . ?
Mn1 Cu1 3.1150(4) 3_766 ?
Mn1 Cu1 3.1151(4) . ?
Cu1 O31 1.9242(15) . ?
Cu1 O11 1.9756(15) . ?
Cu1 N19 1.977(2) . ?
Cu1 N23 2.0010(19) . ?
Cu1 O41 2.2180(17) . ?
O11 C12 1.318(3) . ?
C12 C13 1.405(4) . ?
C12 C17 1.408(3) . ?
C13 C14 1.368(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(4) . ?
C18 N19 1.288(3) . ?
C18 C181 1.508(3) . ?
N19 C20 1.474(3) . ?
C20 C21 1.502(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.495(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.477(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.288(3) . ?
C24 C25 1.463(4) . ?
C24 C241 1.524(3) . ?
C25 C26 1.409(4) . ?
C25 C30 1.422(3) . ?
C26 C27 1.360(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(3) . ?
C29 H29 0.9300 . ?
C30 O31 1.312(3) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
O41 C42 1.241(3) . ?
O43 C42 1.254(3) . ?
C42 C44 1.509(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O43 Mn1 O43 180.00(10) 3_766 . ?
O43 Mn1 O11 87.01(6) 3_766 3_766 ?
O43 Mn1 O11 92.99(6) . 3_766 ?
O43 Mn1 O11 92.99(6) 3_766 . ?
O43 Mn1 O11 87.01(6) . . ?
O11 Mn1 O11 180.0 3_766 . ?
O43 Mn1 O31 91.24(6) 3_766 3_766 ?
O43 Mn1 O31 88.76(6) . 3_766 ?
O11 Mn1 O31 72.83(6) 3_766 3_766 ?
O11 Mn1 O31 107.17(6) . 3_766 ?
O43 Mn1 O31 88.76(6) 3_766 . ?
O43 Mn1 O31 91.24(6) . . ?
O11 Mn1 O31 107.17(6) 3_766 . ?
O11 Mn1 O31 72.83(6) . . ?
O31 Mn1 O31 180.0 3_766 . ?
O43 Mn1 Cu1 75.89(5) 3_766 3_766 ?
O43 Mn1 Cu1 104.11(5) . 3_766 ?
O11 Mn1 Cu1 39.06(4) 3_766 3_766 ?
O11 Mn1 Cu1 140.94(4) . 3_766 ?
O31 Mn1 Cu1 37.72(4) 3_766 3_766 ?
O31 Mn1 Cu1 142.28(4) . 3_766 ?
O43 Mn1 Cu1 104.11(5) 3_766 . ?
O43 Mn1 Cu1 75.89(5) . . ?
O11 Mn1 Cu1 140.94(4) 3_766 . ?
O11 Mn1 Cu1 39.06(4) . . ?
O31 Mn1 Cu1 142.28(4) 3_766 . ?
O31 Mn1 Cu1 37.72(4) . . ?
Cu1 Mn1 Cu1 180.0 3_766 . ?
O31 Cu1 O11 83.95(6) . . ?
O31 Cu1 N19 169.13(8) . . ?
O11 Cu1 N19 87.99(8) . . ?
O31 Cu1 N23 90.19(8) . . ?
O11 Cu1 N23 160.34(8) . . ?
N19 Cu1 N23 95.03(9) . . ?
O31 Cu1 O41 92.34(7) . . ?
O11 Cu1 O41 96.18(7) . . ?
N19 Cu1 O41 95.79(8) . . ?
N23 Cu1 O41 102.81(8) . . ?
O31 Cu1 Mn1 44.36(4) . . ?
O11 Cu1 Mn1 44.44(4) . . ?
N19 Cu1 Mn1 130.38(6) . . ?
N23 Cu1 Mn1 134.37(6) . . ?
O41 Cu1 Mn1 79.70(5) . . ?
C12 O11 Cu1 120.05(13) . . ?
C12 O11 Mn1 133.15(14) . . ?
Cu1 O11 Mn1 96.50(6) . . ?
O11 C12 C13 119.6(2) . . ?
O11 C12 C17 122.1(2) . . ?
C13 C12 C17 118.2(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C12 C17 C16 117.8(2) . . ?
C12 C17 C18 121.9(2) . . ?
C16 C17 C18 120.2(2) . . ?
N19 C18 C17 122.4(2) . . ?
N19 C18 C181 120.9(3) . . ?
C17 C18 C181 116.7(3) . . ?
C18 N19 C20 118.4(2) . . ?
C18 N19 Cu1 125.13(17) . . ?
C20 N19 Cu1 116.4(2) . . ?
N19 C20 C21 112.3(2) . . ?
N19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N23 C22 C21 111.4(2) . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 119.1(2) . . ?
C24 N23 Cu1 126.34(17) . . ?
C22 N23 Cu1 114.08(18) . . ?
N23 C24 C25 123.1(2) . . ?
N23 C24 C241 120.1(3) . . ?
C25 C24 C241 116.8(2) . . ?
C26 C25 C30 116.4(2) . . ?
C26 C25 C24 119.3(2) . . ?
C30 C25 C24 123.8(2) . . ?
C27 C26 C25 123.3(3) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
O31 C30 C29 117.7(2) . . ?
O31 C30 C25 123.3(2) . . ?
C29 C30 C25 119.0(2) . . ?
C30 O31 Cu1 128.99(14) . . ?
C30 O31 Mn1 131.41(14) . . ?
Cu1 O31 Mn1 97.92(6) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C42 O41 Cu1 124.11(16) . . ?
C42 O43 Mn1 133.05(15) . . ?
O41 C42 O43 125.5(2) . . ?
O41 C42 C44 117.8(2) . . ?
O43 C42 C44 116.6(2) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
C13 H13 O43 0.93 2.53 3.163(3) 125.5 3_766
C21 H21A O41 0.97 2.32 3.124(3) 139.9 .
C29 H29 O11 0.93 2.59 3.432(3) 150.5 3_766

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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 1990113'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;Calcutta University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-07-17 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            'C41 H50.50 Cu2 Mn N6 O11.50'
_chemical_formula_weight         993.39

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      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                   11.0088(6)
_cell_length_b                   11.5219(7)
_cell_length_c                   19.5333(12)
_cell_angle_alpha                94.180(2)
_cell_angle_beta                 94.333(2)
_cell_angle_gamma                117.861(2)
_cell_volume                     2167.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7943
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      25.407

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1027
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.326
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.975
_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            51388
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7943
_reflns_number_gt                6447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+11.6908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7943
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
Cu1A Cu 0.63256(7) 0.85431(7) 0.91856(4) 0.0319(2) Uani 1 1 d . . . . .
Mn1A Mn 0.500000 1.000000 1.000000 0.0270(3) Uani 1 2 d S . P . .
O11A O 0.4502(4) 0.8448(4) 0.9158(2) 0.0338(9) Uani 1 1 d . . . . .
C12A C 0.3373(6) 0.7285(6) 0.8970(3) 0.0301(12) Uani 1 1 d . . . . .
C13A C 0.2152(6) 0.7031(6) 0.9251(3) 0.0395(14) Uani 1 1 d . . . . .
H13A H 0.212627 0.769855 0.953792 0.047 Uiso 1 1 calc R U . . .
C14A C 0.0990(7) 0.5816(7) 0.9111(4) 0.0501(17) Uani 1 1 d . . . . .
H14A H 0.020120 0.565876 0.931688 0.060 Uiso 1 1 calc R U . . .
C15A C 0.0989(7) 0.4823(7) 0.8667(4) 0.0544(19) Uani 1 1 d . . . . .
H15A H 0.021680 0.398937 0.858462 0.065 Uiso 1 1 calc R U . . .
C16A C 0.2140(7) 0.5089(6) 0.8350(4) 0.0483(17) Uani 1 1 d . . . . .
H16A H 0.211892 0.442836 0.803904 0.058 Uiso 1 1 calc R U . . .
C17A C 0.3351(6) 0.6311(6) 0.8472(3) 0.0352(13) Uani 1 1 d . . . . .
C18A C 0.4495(7) 0.6567(6) 0.8069(3) 0.0376(14) Uani 1 1 d . . . . .
N19A N 0.5742(5) 0.7482(5) 0.8270(3) 0.0391(12) Uani 1 1 d . . . . .
C20A C 0.6807(8) 0.7728(8) 0.7803(4) 0.0562(19) Uani 1 1 d . . . . .
H20A H 0.658103 0.805422 0.739436 0.067 Uiso 1 1 calc R U . . .
H20B H 0.679027 0.689771 0.765466 0.067 Uiso 1 1 calc R U . . .
C21A C 0.8236(8) 0.8701(8) 0.8129(4) 0.0548(19) Uani 1 1 d . . . . .
H21A H 0.826284 0.954180 0.825889 0.066 Uiso 1 1 calc R U . . .
H21B H 0.887625 0.883502 0.779044 0.066 Uiso 1 1 calc R U . . .
C22A C 0.8708(7) 0.8270(7) 0.8757(4) 0.0480(17) Uani 1 1 d . . . . .
H22A H 0.848830 0.735104 0.865594 0.058 Uiso 1 1 calc R U . . .
H22B H 0.970579 0.879272 0.886221 0.058 Uiso 1 1 calc R U . . .
N23A N 0.8053(5) 0.8415(5) 0.9373(3) 0.0357(11) Uani 1 1 d . . . . .
C24A C 0.8538(6) 0.8314(6) 0.9968(4) 0.0372(14) Uani 1 1 d . . . . .
C25A C 0.8030(6) 0.8552(6) 1.0609(3) 0.0360(13) Uani 1 1 d . . . . .
C26A C 0.8439(8) 0.8210(7) 1.1225(4) 0.0557(19) Uani 1 1 d . . . . .
H26A H 0.894961 0.775774 1.120213 0.067 Uiso 1 1 calc R U . . .
C27A C 0.8131(9) 0.8504(8) 1.1855(4) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.838844 0.822605 1.224925 0.074 Uiso 1 1 calc R U . . .
C28A C 0.7423(8) 0.9228(8) 1.1890(4) 0.0558(19) Uani 1 1 d . . . . .
H28A H 0.724551 0.948269 1.231817 0.067 Uiso 1 1 calc R U . . .
C29A C 0.6979(7) 0.9573(7) 1.1301(3) 0.0424(15) Uani 1 1 d . . . . .
H29A H 0.650144 1.005564 1.133864 0.051 Uiso 1 1 calc R U . . .
C30A C 0.7226(6) 0.9219(5) 1.0649(3) 0.0330(13) Uani 1 1 d . . . . .
O31A O 0.6701(4) 0.9520(4) 1.0099(2) 0.0314(9) Uani 1 1 d . . . . .
C241 C 0.9723(8) 0.7990(9) 1.0048(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.936406 0.706884 1.009888 0.092 Uiso 1 1 calc R U . . .
H24B H 1.035365 0.851447 1.045079 0.092 Uiso 1 1 calc R U . . .
H24C H 1.020013 0.818123 0.964614 0.092 Uiso 1 1 calc R U . . .
C181 C 0.4166(8) 0.5760(9) 0.7375(4) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.469045 0.631729 0.704823 0.097 Uiso 1 1 calc R U . . .
H18B H 0.319503 0.538625 0.721940 0.097 Uiso 1 1 calc R U . . .
H18C H 0.440220 0.506239 0.741396 0.097 Uiso 1 1 calc R U . . .
O41A O 0.7137(6) 1.0644(5) 0.8738(3) 0.0665(16) Uani 1 1 d . . . . .
O43A O 0.6105(4) 1.1521(4) 0.9334(2) 0.0416(10) Uani 1 1 d . . . . .
N42A N 0.7015(6) 1.1616(6) 0.8955(3) 0.0457(13) Uani 1 1 d . . . . .
O44A O 0.7842(7) 1.2715(6) 0.8827(4) 0.089(2) Uani 1 1 d . . . . .
Mn1B Mn 1.000000 0.000000 0.500000 0.0307(3) Uani 1 2 d S . P . .
Cu1B Cu 0.84102(7) 0.13239(7) 0.42930(4) 0.0320(2) Uani 1 1 d . . . . .
O11B O 0.8407(4) 0.0567(4) 0.5155(2) 0.0341(9) Uani 1 1 d . . . . .
C12B C 0.8165(6) 0.1045(6) 0.5744(3) 0.0353(13) Uani 1 1 d . . . . .
C13B C 0.8718(8) 0.0873(7) 0.6368(4) 0.0498(17) Uani 1 1 d . . . . .
H13B H 0.921674 0.040737 0.636804 0.060 Uiso 1 1 calc R U . . .
C14B C 0.8536(8) 0.1383(8) 0.6984(4) 0.0561(19) Uani 1 1 d . . . . .
H14B H 0.888412 0.123274 0.739742 0.067 Uiso 1 1 calc R U . . .
C15B C 0.7850(11) 0.2110(10) 0.6998(4) 0.075(3) Uani 1 1 d . . . . .
H15B H 0.780859 0.252614 0.741573 0.089 Uiso 1 1 calc R U . . .
C16B C 0.7227(9) 0.2220(8) 0.6397(4) 0.063(2) Uani 1 1 d . . . . .
H16B H 0.670447 0.266166 0.641412 0.075 Uiso 1 1 calc R U . . .
C17B C 0.7344(7) 0.1689(6) 0.5752(4) 0.0427(15) Uani 1 1 d . . . . .
C18B C 0.6519(6) 0.1704(6) 0.5126(4) 0.0398(15) Uani 1 1 d . . . . .
N19B N 0.6754(5) 0.1478(5) 0.4503(3) 0.0390(12) Uani 1 1 d . . . . .
C20B C 0.5793(7) 0.1422(8) 0.3914(4) 0.0530(18) Uani 1 1 d . . . . .
H20C H 0.587605 0.229470 0.389457 0.064 Uiso 1 1 calc R U . . .
H20D H 0.484952 0.082681 0.398748 0.064 Uiso 1 1 calc R U . . .
C21B C 0.6080(7) 0.0961(8) 0.3240(4) 0.0532(18) Uani 1 1 d . . . . .
H21C H 0.613477 0.015354 0.328743 0.064 Uiso 1 1 calc R U . . .
H21D H 0.530511 0.074603 0.289232 0.064 Uiso 1 1 calc R U . . .
C22B C 0.7378(7) 0.1933(8) 0.2987(4) 0.0518(18) Uani 1 1 d . . . . .
H22C H 0.741273 0.160545 0.252099 0.062 Uiso 1 1 calc R U . . .
H22D H 0.735996 0.276372 0.296827 0.062 Uiso 1 1 calc R U . . .
N23B N 0.8634(5) 0.2172(5) 0.3431(3) 0.0376(12) Uani 1 1 d . . . . .
C24B C 0.9812(7) 0.2920(7) 0.3230(3) 0.0414(15) Uani 1 1 d . . . . .
C25B C 1.1139(7) 0.3207(6) 0.3617(3) 0.0374(14) Uani 1 1 d . . . . .
C26B C 1.2366(8) 0.4332(7) 0.3513(4) 0.0496(17) Uani 1 1 d . . . . .
H26B H 1.230151 0.490755 0.322050 0.059 Uiso 1 1 calc R U . . .
C27B C 1.3647(8) 0.4614(7) 0.3823(4) 0.0523(18) Uani 1 1 d . . . . .
H27B H 1.442814 0.538886 0.376120 0.063 Uiso 1 1 calc R U . . .
C28B C 1.3757(7) 0.3729(7) 0.4229(4) 0.0516(17) Uani 1 1 d . . . . .
H28B H 1.462430 0.388496 0.442441 0.062 Uiso 1 1 calc R U . . .
C29B C 1.2593(7) 0.2618(7) 0.4345(4) 0.0453(16) Uani 1 1 d . . . . .
H29B H 1.268953 0.202223 0.461107 0.054 Uiso 1 1 calc R U . . .
C30B C 1.1263(6) 0.2358(6) 0.4074(3) 0.0324(12) Uani 1 1 d . . . . .
O31B O 1.0167(4) 0.1321(4) 0.4240(2) 0.0361(9) Uani 1 1 d . . . . .
C182 C 0.9889(10) 0.3536(11) 0.2567(5) 0.082(3) Uani 1 1 d . . . . .
H18D H 0.928325 0.286697 0.219890 0.123 Uiso 1 1 calc R U . . .
H18E H 1.082217 0.392302 0.245512 0.123 Uiso 1 1 calc R U . . .
H18F H 0.961067 0.420809 0.262523 0.123 Uiso 1 1 calc R U . . .
C242 C 0.5339(8) 0.1996(9) 0.5238(5) 0.064(2) Uani 1 1 d . . . . .
H24D H 0.564146 0.291927 0.521581 0.096 Uiso 1 1 calc R U . . .
H24E H 0.505134 0.177539 0.568326 0.096 Uiso 1 1 calc R U . . .
H24F H 0.457576 0.147929 0.488437 0.096 Uiso 1 1 calc R U . . .
O43B O 0.8549(5) -0.1728(4) 0.4273(3) 0.0494(12) Uani 1 1 d . . . . .
N42B N 0.7590(6) -0.1889(5) 0.3821(3) 0.0442(13) Uani 1 1 d . . . . .
O44B O 0.6900(8) -0.2969(6) 0.3496(4) 0.108(3) Uani 1 1 d . . . . .
O41B O 0.7364(5) -0.0957(5) 0.3707(3) 0.0574(13) Uani 1 1 d . . . . .
C1 C 0.628(2) 0.4638(15) 0.9601(10) 0.176(8) Uani 1 1 d . . . . .
H1A H 0.655852 0.516302 1.004519 0.264 Uiso 1 1 calc R U . . .
H1B H 0.573428 0.372159 0.965830 0.264 Uiso 1 1 calc R U . . .
H1C H 0.573399 0.490608 0.931117 0.264 Uiso 1 1 calc R U . . .
C2 C 0.5658(17) 0.348(2) 0.7805(11) 0.194(9) Uani 1 1 d . . . . .
H2A H 0.580752 0.274692 0.788900 0.290 Uiso 1 1 calc R U . . .
H2B H 0.533670 0.340323 0.732455 0.290 Uiso 1 1 calc R U . . .
H2C H 0.497629 0.349304 0.808126 0.290 Uiso 1 1 calc R U . . .
C3 C 0.8779(18) 0.5378(13) 0.4401(9) 0.147(6) Uani 1 1 d . . . . .
H3A H 0.910328 0.615275 0.472995 0.221 Uiso 1 1 calc R U . . .
H3B H 0.937477 0.556863 0.404342 0.221 Uiso 1 1 calc R U . . .
H3C H 0.878633 0.467140 0.462950 0.221 Uiso 1 1 calc R U . . .
O1 O 0.7374(12) 0.4805(11) 0.9314(8) 0.075(4) Uani 0.5 1 d . . P . .
H1 H 0.713443 0.438615 0.892709 0.112 Uiso 0.5 1 calc R U P . .
O2 O 0.6800(16) 0.4566(16) 0.7967(9) 0.109(6) Uani 0.5 1 d . . P . .
O3 O 0.7561(16) 0.5039(12) 0.4136(8) 0.090(5) Uani 0.5 1 d . . P . .
H3 H 0.700875 0.443842 0.433052 0.135 Uiso 0.5 1 calc R U P . .
H2 H 0.706786 0.460024 0.836370 0.135 Uiso 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O31A 1.945(4) . ?
Cu1A O11A 1.955(4) . ?
Cu1A N19A 1.969(5) . ?
Cu1A N23A 1.984(5) . ?
Cu1A O41A 2.414(5) . ?
Cu1A Mn1A 3.1192(7) . ?
Mn1A O11A 2.173(4) 2_677 ?
Mn1A O11A 2.173(4) . ?
Mn1A O31A 2.185(4) . ?
Mn1A O31A 2.185(4) 2_677 ?
Mn1A O43A 2.196(4) . ?
Mn1A O43A 2.196(4) 2_677 ?
O11A C12A 1.334(7) . ?
C12A C13A 1.401(8) . ?
C12A C17A 1.420(8) . ?
C13A C14A 1.374(9) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.384(11) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.365(10) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.401(9) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.459(9) . ?
C18A N19A 1.286(8) . ?
C18A C181 1.504(9) . ?
N19A C20A 1.477(8) . ?
C20A C21A 1.494(11) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.502(10) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A N23A 1.487(8) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
N23A C24A 1.279(8) . ?
C24A C25A 1.468(9) . ?
C24A C241 1.516(8) . ?
C25A C26A 1.398(10) . ?
C25A C30A 1.421(8) . ?
C26A C27A 1.362(11) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.384(11) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.372(9) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.395(9) . ?
C29A H29A 0.9300 . ?
C30A O31A 1.325(7) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
O41A N42A 1.238(7) . ?
O43A N42A 1.259(7) . ?
N42A O44A 1.224(7) . ?
Mn1B O31B 2.159(4) 2_756 ?
Mn1B O31B 2.159(4) . ?
Mn1B O11B 2.171(4) . ?
Mn1B O11B 2.171(4) 2_756 ?
Mn1B O43B 2.192(4) . ?
Mn1B O43B 2.192(4) 2_756 ?
Mn1B Cu1B 3.1200(6) . ?
Mn1B Cu1B 3.1200(6) 2_756 ?
Cu1B O31B 1.946(4) . ?
Cu1B O11B 1.952(4) . ?
Cu1B N19B 1.982(5) . ?
Cu1B N23B 1.983(5) . ?
Cu1B O41B 2.465(5) . ?
O11B C12B 1.338(7) . ?
C12B C13B 1.391(9) . ?
C12B C17B 1.412(8) . ?
C13B C14B 1.369(10) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.366(11) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.359(12) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.402(10) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.473(9) . ?
C18B N19B 1.296(8) . ?
C18B C242 1.512(8) . ?
N19B C20B 1.480(8) . ?
C20B C21B 1.495(10) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.494(10) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B N23B 1.472(8) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
N23B C24B 1.288(8) . ?
C24B C25B 1.469(9) . ?
C24B C182 1.512(9) . ?
C25B C26B 1.411(9) . ?
C25B C30B 1.416(8) . ?
C26B C27B 1.369(11) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.379(10) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.373(9) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.400(8) . ?
C29B H29B 0.9300 . ?
C30B O31B 1.326(7) . ?
C182 H18D 0.9600 . ?
C182 H18E 0.9600 . ?
C182 H18F 0.9600 . ?
C242 H24D 0.9600 . ?
C242 H24E 0.9600 . ?
C242 H24F 0.9600 . ?
O43B N42B 1.259(7) . ?
N42B O44B 1.207(8) . ?
N42B O41B 1.241(7) . ?
C1 O1 1.31(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.29(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O3 1.262(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O1 H1 0.8200 . ?
O2 H2 0.799(17) . ?
O3 H3 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31A Cu1A O11A 85.17(16) . . ?
O31A Cu1A N19A 174.08(19) . . ?
O11A Cu1A N19A 89.28(19) . . ?
O31A Cu1A N23A 89.70(18) . . ?
O11A Cu1A N23A 168.2(2) . . ?
N19A Cu1A N23A 95.4(2) . . ?
O31A Cu1A O41A 86.82(18) . . ?
O11A Cu1A O41A 87.81(18) . . ?
N19A Cu1A O41A 95.0(2) . . ?
N23A Cu1A O41A 102.6(2) . . ?
O31A Cu1A Mn1A 43.94(10) . . ?
O11A Cu1A Mn1A 43.61(11) . . ?
N19A Cu1A Mn1A 131.22(15) . . ?
N23A Cu1A Mn1A 133.37(15) . . ?
O41A Cu1A Mn1A 75.06(12) . . ?
O11A Mn1A O11A 180.0 2_677 . ?
O11A Mn1A O31A 105.47(14) 2_677 . ?
O11A Mn1A O31A 74.53(14) . . ?
O11A Mn1A O31A 74.53(14) 2_677 2_677 ?
O11A Mn1A O31A 105.47(14) . 2_677 ?
O31A Mn1A O31A 180.0 . 2_677 ?
O11A Mn1A O43A 89.32(16) 2_677 . ?
O11A Mn1A O43A 90.68(16) . . ?
O31A Mn1A O43A 90.87(15) . . ?
O31A Mn1A O43A 89.13(15) 2_677 . ?
O11A Mn1A O43A 90.68(16) 2_677 2_677 ?
O11A Mn1A O43A 89.32(16) . 2_677 ?
O31A Mn1A O43A 89.13(15) . 2_677 ?
O31A Mn1A O43A 90.87(15) 2_677 2_677 ?
O43A Mn1A O43A 180.0(2) . 2_677 ?
O11A Mn1A Cu1A 141.64(10) 2_677 . ?
O11A Mn1A Cu1A 38.36(10) . . ?
O31A Mn1A Cu1A 38.14(10) . . ?
O31A Mn1A Cu1A 141.86(10) 2_677 . ?
O43A Mn1A Cu1A 81.64(11) . . ?
O43A Mn1A Cu1A 98.36(11) 2_677 . ?
O11A Mn1A Cu1A 38.36(10) 2_677 2_677 ?
O11A Mn1A Cu1A 141.64(10) . 2_677 ?
O31A Mn1A Cu1A 141.86(10) . 2_677 ?
O31A Mn1A Cu1A 38.14(10) 2_677 2_677 ?
O43A Mn1A Cu1A 98.36(11) . 2_677 ?
O43A Mn1A Cu1A 81.64(11) 2_677 2_677 ?
Cu1A Mn1A Cu1A 180.0 . 2_677 ?
C12A O11A Cu1A 119.2(3) . . ?
C12A O11A Mn1A 131.5(3) . . ?
Cu1A O11A Mn1A 98.02(16) . . ?
O11A C12A C13A 119.1(5) . . ?
O11A C12A C17A 122.1(5) . . ?
C13A C12A C17A 118.7(5) . . ?
C14A C13A C12A 121.2(6) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C13A C14A C15A 120.4(7) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C16A C15A C14A 118.9(6) . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A H15A 120.6 . . ?
C15A C16A C17A 123.2(7) . . ?
C15A C16A H16A 118.4 . . ?
C17A C16A H16A 118.4 . . ?
C16A C17A C12A 117.2(6) . . ?
C16A C17A C18A 120.2(6) . . ?
C12A C17A C18A 122.5(5) . . ?
N19A C18A C17A 122.8(5) . . ?
N19A C18A C181 119.5(6) . . ?
C17A C18A C181 117.6(6) . . ?
C18A N19A C20A 118.7(6) . . ?
C18A N19A Cu1A 123.4(4) . . ?
C20A N19A Cu1A 117.8(5) . . ?
N19A C20A C21A 113.3(6) . . ?
N19A C20A H20A 108.9 . . ?
C21A C20A H20A 108.9 . . ?
N19A C20A H20B 108.9 . . ?
C21A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C20A C21A C22A 113.3(6) . . ?
C20A C21A H21A 108.9 . . ?
C22A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
C22A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
N23A C22A C21A 112.6(5) . . ?
N23A C22A H22A 109.1 . . ?
C21A C22A H22A 109.1 . . ?
N23A C22A H22B 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
C24A N23A C22A 119.1(5) . . ?
C24A N23A Cu1A 124.4(4) . . ?
C22A N23A Cu1A 116.1(4) . . ?
N23A C24A C25A 122.7(5) . . ?
N23A C24A C241 121.0(6) . . ?
C25A C24A C241 116.3(6) . . ?
C26A C25A C30A 117.6(6) . . ?
C26A C25A C24A 119.3(6) . . ?
C30A C25A C24A 122.9(6) . . ?
C27A C26A C25A 123.6(7) . . ?
C27A C26A H26A 118.2 . . ?
C25A C26A H26A 118.2 . . ?
C26A C27A C28A 118.0(7) . . ?
C26A C27A H27A 121.0 . . ?
C28A C27A H27A 121.0 . . ?
C29A C28A C27A 120.7(7) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28A C29A C30A 121.8(6) . . ?
C28A C29A H29A 119.1 . . ?
C30A C29A H29A 119.1 . . ?
O31A C30A C29A 118.6(5) . . ?
O31A C30A C25A 123.4(5) . . ?
C29A C30A C25A 118.0(6) . . ?
C30A O31A Cu1A 122.2(3) . . ?
C30A O31A Mn1A 129.0(3) . . ?
Cu1A O31A Mn1A 97.92(16) . . ?
C24A C241 H24A 109.5 . . ?
C24A C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24A C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C18A C181 H18A 109.5 . . ?
C18A C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18A C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N42A O41A Cu1A 128.5(4) . . ?
N42A O43A Mn1A 129.6(4) . . ?
O44A N42A O41A 119.3(6) . . ?
O44A N42A O43A 118.6(6) . . ?
O41A N42A O43A 122.0(5) . . ?
O31B Mn1B O31B 180.0 2_756 . ?
O31B Mn1B O11B 105.45(14) 2_756 . ?
O31B Mn1B O11B 74.55(14) . . ?
O31B Mn1B O11B 74.55(14) 2_756 2_756 ?
O31B Mn1B O11B 105.45(14) . 2_756 ?
O11B Mn1B O11B 180.0 . 2_756 ?
O31B Mn1B O43B 88.44(17) 2_756 . ?
O31B Mn1B O43B 91.56(17) . . ?
O11B Mn1B O43B 91.38(17) . . ?
O11B Mn1B O43B 88.62(17) 2_756 . ?
O31B Mn1B O43B 91.56(17) 2_756 2_756 ?
O31B Mn1B O43B 88.44(17) . 2_756 ?
O11B Mn1B O43B 88.62(17) . 2_756 ?
O11B Mn1B O43B 91.38(17) 2_756 2_756 ?
O43B Mn1B O43B 180.0 . 2_756 ?
O31B Mn1B Cu1B 141.94(10) 2_756 . ?
O31B Mn1B Cu1B 38.06(10) . . ?
O11B Mn1B Cu1B 38.25(10) . . ?
O11B Mn1B Cu1B 141.75(10) 2_756 . ?
O43B Mn1B Cu1B 83.03(12) . . ?
O43B Mn1B Cu1B 96.97(12) 2_756 . ?
O31B Mn1B Cu1B 38.06(10) 2_756 2_756 ?
O31B Mn1B Cu1B 141.94(10) . 2_756 ?
O11B Mn1B Cu1B 141.75(10) . 2_756 ?
O11B Mn1B Cu1B 38.25(10) 2_756 2_756 ?
O43B Mn1B Cu1B 96.97(12) . 2_756 ?
O43B Mn1B Cu1B 83.03(12) 2_756 2_756 ?
Cu1B Mn1B Cu1B 180.0 . 2_756 ?
O31B Cu1B O11B 84.54(16) . . ?
O31B Cu1B N19B 170.5(2) . . ?
O11B Cu1B N19B 89.45(19) . . ?
O31B Cu1B N23B 89.72(19) . . ?
O11B Cu1B N23B 173.78(19) . . ?
N19B Cu1B N23B 95.9(2) . . ?
O31B Cu1B O41B 85.08(18) . . ?
O11B Cu1B O41B 86.54(17) . . ?
N19B Cu1B O41B 101.9(2) . . ?
N23B Cu1B O41B 95.4(2) . . ?
O31B Cu1B Mn1B 43.13(11) . . ?
O11B Cu1B Mn1B 43.52(11) . . ?
N19B Cu1B Mn1B 132.45(15) . . ?
N23B Cu1B Mn1B 131.48(15) . . ?
O41B Cu1B Mn1B 73.78(11) . . ?
C12B O11B Cu1B 122.1(3) . . ?
C12B O11B Mn1B 128.3(3) . . ?
Cu1B O11B Mn1B 98.23(16) . . ?
O11B C12B C13B 118.5(5) . . ?
O11B C12B C17B 122.3(6) . . ?
C13B C12B C17B 119.1(6) . . ?
C14B C13B C12B 120.7(7) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C15B C14B C13B 120.8(7) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16B C15B C14B 119.3(7) . . ?
C16B C15B H15B 120.3 . . ?
C14B C15B H15B 120.3 . . ?
C15B C16B C17B 122.3(7) . . ?
C15B C16B H16B 118.9 . . ?
C17B C16B H16B 118.9 . . ?
C16B C17B C12B 117.4(6) . . ?
C16B C17B C18B 119.7(6) . . ?
C12B C17B C18B 122.6(6) . . ?
N19B C18B C17B 123.4(5) . . ?
N19B C18B C242 119.9(6) . . ?
C17B C18B C242 116.6(6) . . ?
C18B N19B C20B 118.6(5) . . ?
C18B N19B Cu1B 123.4(4) . . ?
C20B N19B Cu1B 117.8(4) . . ?
N19B C20B C21B 112.1(5) . . ?
N19B C20B H20C 109.2 . . ?
C21B C20B H20C 109.2 . . ?
N19B C20B H20D 109.2 . . ?
C21B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C22B C21B C20B 114.8(7) . . ?
C22B C21B H21C 108.6 . . ?
C20B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C20B C21B H21D 108.6 . . ?
H21C C21B H21D 107.5 . . ?
N23B C22B C21B 112.6(5) . . ?
N23B C22B H22C 109.1 . . ?
C21B C22B H22C 109.1 . . ?
N23B C22B H22D 109.1 . . ?
C21B C22B H22D 109.1 . . ?
H22C C22B H22D 107.8 . . ?
C24B N23B C22B 117.6(5) . . ?
C24B N23B Cu1B 124.2(4) . . ?
C22B N23B Cu1B 118.2(4) . . ?
N23B C24B C25B 122.8(5) . . ?
N23B C24B C182 120.7(6) . . ?
C25B C24B C182 116.4(6) . . ?
C26B C25B C30B 117.4(6) . . ?
C26B C25B C24B 119.9(6) . . ?
C30B C25B C24B 122.7(5) . . ?
C27B C26B C25B 123.0(6) . . ?
C27B C26B H26B 118.5 . . ?
C25B C26B H26B 118.5 . . ?
C26B C27B C28B 118.8(6) . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B H27B 120.6 . . ?
C29B C28B C27B 120.4(7) . . ?
C29B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C28B C29B C30B 121.8(6) . . ?
C28B C29B H29B 119.1 . . ?
C30B C29B H29B 119.1 . . ?
O31B C30B C29B 119.5(5) . . ?
O31B C30B C25B 122.1(5) . . ?
C29B C30B C25B 118.4(6) . . ?
C30B O31B Cu1B 121.5(3) . . ?
C30B O31B Mn1B 130.7(3) . . ?
Cu1B O31B Mn1B 98.81(16) . . ?
C24B C182 H18D 109.5 . . ?
C24B C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C24B C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18B C242 H24D 109.5 . . ?
C18B C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
C18B C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
N42B O43B Mn1B 131.3(4) . . ?
O44B N42B O41B 120.7(6) . . ?
O44B N42B O43B 118.4(6) . . ?
O41B N42B O43B 120.9(5) . . ?
N42B O41B Cu1B 130.8(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 O1 H1 109.5 . . ?
C2 O2 H2 108.0(15) . . ?
C3 O3 H3 109.5 . . ?

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
C13A H13A O43A 0.93 2.62 3.105(8) 112.8 2_677
C21A H21A O41A 0.97 2.34 3.202(8) 147.0 .
C29A H29A O11A 0.93 2.64 3.495(7) 152.3 2_677
C181 H18B O3 0.96 2.65 3.209(15) 117.2 2_666
C181 H18C O44B 0.96 2.61 3.161(10) 117.1 2_656
C13B H13B O31B 0.93 2.62 3.463(8) 150.7 2_756
C21B H21C O41B 0.97 2.40 3.275(8) 150.5 .
C29B H29B O43B 0.93 2.62 3.102(9) 113.1 2_756
C182 H18E O2 0.96 2.62 3.552(16) 165.1 2_766
C2 H2B O44B 0.96 2.65 3.447(19) 140.8 2_656
O1 H1 O44A 0.82 2.39 2.806(13) 112.1 1_545
O1 H1 O2 0.82 1.93 2.62(2) 141.9 .
O2 H2 O1 0.799(17) 1.840(15) 2.62(2) 166.3(14) .

_refine_diff_density_max         1.319
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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 1990114'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;Calcutta University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-07-17 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            'C45 H48 Cl Cu2 Mn N4 O7.50'
_chemical_formula_weight         982.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.3123(6)
_cell_length_b                   14.2566(4)
_cell_length_c                   16.4904(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.126(2)
_cell_angle_gamma                90
_cell_volume                     4756.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4136
_cell_measurement_theta_min      3.052
_cell_measurement_theta_max      24.941

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.956
_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            26560
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         24.941
_diffrn_reflns_theta_full        24.941
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4136
_reflns_number_gt                2879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+9.0326P] 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         4136
_refine_ls_number_parameters     325
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.087
_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
Cu1 Cu 0.57360(3) 0.49392(5) 0.83098(5) 0.0530(3) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.32137(8) 0.750000 0.0506(4) Uani 1 2 d S T P . .
O11 O 0.59121(19) 0.3639(3) 0.8099(3) 0.0578(10) Uani 1 1 d . . . . .
C12 C 0.6503(3) 0.3268(4) 0.8353(4) 0.0597(16) Uani 1 1 d . . . . .
C13 C 0.6505(4) 0.2341(5) 0.8654(4) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.611730 0.199171 0.864839 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7117(5) 0.1968(7) 0.8962(5) 0.105(3) Uani 1 1 d . . . . .
H14 H 0.713531 0.136078 0.916756 0.126 Uiso 1 1 calc R U . . .
C15 C 0.7689(5) 0.2479(8) 0.8966(6) 0.105(3) Uani 1 1 d . . . . .
H15 H 0.808513 0.222839 0.919690 0.126 Uiso 1 1 calc R U . . .
C16 C 0.7679(4) 0.3332(7) 0.8640(5) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.807581 0.365182 0.861781 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7091(3) 0.3767(5) 0.8328(4) 0.0630(17) Uani 1 1 d . . . . .
C18 C 0.7111(3) 0.4697(5) 0.7972(4) 0.0642(17) Uani 1 1 d . . . . .
N19 N 0.6621(2) 0.5272(4) 0.7973(3) 0.0608(13) Uani 1 1 d . . . . .
C20 C 0.6698(4) 0.6200(5) 0.7604(5) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.675247 0.612275 0.702901 0.096 Uiso 1 1 calc R U . . .
H20B H 0.709366 0.649637 0.785716 0.096 Uiso 1 1 calc R U . . .
C22 C 0.5902(4) 0.6922(5) 0.8557(6) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.628975 0.692655 0.894616 0.100 Uiso 1 1 calc R U . . .
H22B H 0.566937 0.751027 0.860647 0.100 Uiso 1 1 calc R U . . .
N23 N 0.5473(2) 0.6144(3) 0.8737(3) 0.0585(13) Uani 1 1 d . . . . .
C21 C 0.6113(4) 0.6825(5) 0.7698(5) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.574070 0.658737 0.734913 0.094 Uiso 1 1 calc R U . . .
H21B H 0.621489 0.744530 0.750187 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4995(3) 0.6272(4) 0.9199(4) 0.0613(17) Uani 1 1 d . . . . .
C25 C 0.4486(3) 0.5574(4) 0.9283(3) 0.0501(14) Uani 1 1 d . . . . .
C26 C 0.3987(4) 0.5743(4) 0.9811(4) 0.0610(17) Uani 1 1 d . . . . .
H26 H 0.401839 0.628044 1.013167 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3463(4) 0.5159(5) 0.9873(4) 0.0694(19) Uani 1 1 d . . . . .
H27 H 0.314618 0.530000 1.022902 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3405(3) 0.4350(5) 0.9402(4) 0.0660(17) Uani 1 1 d . . . . .
H28 H 0.304745 0.394825 0.943608 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3873(3) 0.4150(4) 0.8891(4) 0.0603(16) Uani 1 1 d . . . . .
H29 H 0.383101 0.360792 0.857721 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4420(3) 0.4740(4) 0.8821(4) 0.0526(15) Uani 1 1 d . . . . .
O31 O 0.4851(2) 0.4489(3) 0.8308(3) 0.0689(13) Uani 1 1 d . . . . .
C181 C 0.7732(4) 0.4972(6) 0.7574(6) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.761890 0.509647 0.700628 0.137 Uiso 1 1 calc R U . . .
H18B H 0.804628 0.446874 0.763151 0.137 Uiso 1 1 calc R U . . .
H18C H 0.792100 0.552502 0.783269 0.137 Uiso 1 1 calc R U . . .
C241 C 0.4934(4) 0.7207(6) 0.9624(6) 0.098(3) Uani 1 1 d . . . . .
H24A H 0.534322 0.754418 0.962327 0.146 Uiso 1 1 calc R U . . .
H24B H 0.483509 0.710276 1.017521 0.146 Uiso 1 1 calc R U . . .
H24C H 0.458542 0.756720 0.934231 0.146 Uiso 1 1 calc R U . . .
C41 C 0.5337(6) 0.1391(7) 0.6705(8) 0.055(3) Uani 0.5 1 d D . P A 1
O42 O 0.5012(6) 0.0849(7) 0.7084(8) 0.109(5) Uani 0.5 1 d D . P A 1
O41 O 0.5299(7) 0.2228(8) 0.6710(9) 0.054(4) Uani 0.5 1 d D U P A 1
C61 C 0.5779(4) 0.0989(5) 0.6056(5) 0.062(3) Uani 0.5 1 d G U P A 1
C62 C 0.5673(5) 0.0073(5) 0.5787(6) 0.078(4) Uani 0.5 1 d G U P A 1
H62 H 0.536716 -0.030386 0.602072 0.093 Uiso 0.5 1 calc R U P A 1
C63 C 0.6022(6) -0.0280(6) 0.5167(7) 0.099(5) Uani 0.5 1 d G U P A 1
H63 H 0.595112 -0.089319 0.498660 0.119 Uiso 0.5 1 calc R U P A 1
C64 C 0.6479(6) 0.0282(8) 0.4817(7) 0.116(6) Uani 0.5 1 d G U P A 1
H64 H 0.671291 0.004612 0.440232 0.139 Uiso 0.5 1 calc R U P A 1
C65 C 0.6585(5) 0.1198(7) 0.5086(7) 0.102(9) Uani 0.5 1 d G U P A 1
H65 H 0.689074 0.157477 0.485216 0.122 Uiso 0.5 1 calc R U P A 1
C66 C 0.6235(4) 0.1551(5) 0.5706(6) 0.048(2) Uani 0.5 1 d G U P A 1
H66 H 0.630679 0.216412 0.588628 0.057 Uiso 0.5 1 calc R U P A 1
O1W O 0.4536(7) 0.2045(11) 0.8116(10) 0.067(4) Uani 0.5 1 d . U P A 2
Cl1 Cl 0.3196(4) 0.1381(5) 0.9690(5) 0.099(2) Uani 0.375 1 d . . P B 2
Cl2 Cl 0.2931(10) 0.0535(15) 0.9538(14) 0.116(8) Uani 0.125 1 d . . P B 2
O2W O 0.5480(16) 0.909(2) 0.772(2) 0.154(12) Uiso 0.25 1 d . . P C 3


_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 O31 1.909(4) . ?
Cu1 O11 1.925(4) . ?
Cu1 N23 1.949(5) . ?
Cu1 N19 1.985(5) . ?
Cu1 Mn1 3.1165(11) . ?
Mn1 O41 2.045(14) . ?
Mn1 O41 2.045(14) 2_656 ?
Mn1 O11 2.110(4) . ?
Mn1 O11 2.110(4) 2_656 ?
Mn1 O1W 2.206(15) . ?
Mn1 O1W 2.206(15) 2_656 ?
Mn1 O31 2.289(4) . ?
Mn1 O31 2.289(4) 2_656 ?
O11 C12 1.344(7) . ?
C12 C17 1.394(10) . ?
C12 C13 1.412(10) . ?
C13 C14 1.406(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.329(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.452(10) . ?
C18 N19 1.291(8) . ?
C18 C181 1.524(10) . ?
N19 C20 1.470(9) . ?
C20 C21 1.503(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 N23 1.458(9) . ?
C22 C21 1.523(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.300(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C25 1.449(9) . ?
C24 C241 1.516(9) . ?
C25 C30 1.413(8) . ?
C25 C26 1.414(9) . ?
C26 C27 1.364(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.407(9) . ?
C29 H29 0.9300 . ?
C30 O31 1.320(7) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C41 O41 1.197(14) . ?
C41 O42 1.224(12) . ?
C41 C61 1.565(12) . ?
O42 O42 1.38(3) 2_656 ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
Cl1 Cl2 1.334(17) . ?

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
O31 Cu1 O11 82.29(18) . . ?
O31 Cu1 N23 90.48(19) . . ?
O11 Cu1 N23 167.1(2) . . ?
O31 Cu1 N19 162.9(2) . . ?
O11 Cu1 N19 89.6(2) . . ?
N23 Cu1 N19 100.1(2) . . ?
O31 Cu1 Mn1 47.00(12) . . ?
O11 Cu1 Mn1 41.63(12) . . ?
N23 Cu1 Mn1 135.54(14) . . ?
N19 Cu1 Mn1 118.70(16) . . ?
O41 Mn1 O41 93.2(8) . 2_656 ?
O41 Mn1 O11 101.4(4) . . ?
O41 Mn1 O11 101.4(4) 2_656 . ?
O41 Mn1 O11 101.4(4) . 2_656 ?
O41 Mn1 O11 101.4(4) 2_656 2_656 ?
O11 Mn1 O11 146.6(2) . 2_656 ?
O11 Mn1 O1W 113.3(4) . . ?
O11 Mn1 O1W 92.3(4) 2_656 . ?
O41 Mn1 O1W 12.7(6) . 2_656 ?
O41 Mn1 O1W 86.4(4) 2_656 2_656 ?
O11 Mn1 O1W 92.3(4) . 2_656 ?
O11 Mn1 O1W 113.3(4) 2_656 2_656 ?
O1W Mn1 O1W 81.9(8) . 2_656 ?
O41 Mn1 O31 168.1(4) . . ?
O41 Mn1 O31 96.5(4) 2_656 . ?
O11 Mn1 O31 69.84(15) . . ?
O11 Mn1 O31 83.57(16) 2_656 . ?
O1W Mn1 O31 104.3(4) . . ?
O1W Mn1 O31 162.1(4) 2_656 . ?
O41 Mn1 O31 96.5(4) . 2_656 ?
O41 Mn1 O31 168.1(4) 2_656 2_656 ?
O11 Mn1 O31 83.57(16) . 2_656 ?
O11 Mn1 O31 69.84(15) 2_656 2_656 ?
O31 Mn1 O31 74.9(3) . 2_656 ?
O41 Mn1 Cu1 115.3(4) . 2_656 ?
O41 Mn1 Cu1 131.1(4) 2_656 2_656 ?
O11 Mn1 Cu1 109.95(12) . 2_656 ?
O11 Mn1 Cu1 37.31(10) 2_656 2_656 ?
O31 Mn1 Cu1 62.57(13) . 2_656 ?
O31 Mn1 Cu1 37.57(10) 2_656 2_656 ?
O41 Mn1 Cu1 131.1(4) . . ?
O41 Mn1 Cu1 115.3(4) 2_656 . ?
O11 Mn1 Cu1 37.31(10) . . ?
O11 Mn1 Cu1 109.96(12) 2_656 . ?
O1W Mn1 Cu1 127.4(4) . . ?
O1W Mn1 Cu1 125.8(4) 2_656 . ?
O31 Mn1 Cu1 37.57(10) . . ?
O31 Mn1 Cu1 62.57(13) 2_656 . ?
Cu1 Mn1 Cu1 75.75(4) 2_656 . ?
C12 O11 Cu1 119.9(4) . . ?
C12 O11 Mn1 139.0(4) . . ?
Cu1 O11 Mn1 101.06(16) . . ?
O11 C12 C17 122.2(6) . . ?
O11 C12 C13 116.8(7) . . ?
C17 C12 C13 120.9(6) . . ?
C14 C13 C12 117.0(8) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C15 C14 C13 121.6(9) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 122.4(9) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 117.8(7) . . ?
C12 C17 C18 122.2(5) . . ?
C16 C17 C18 119.9(7) . . ?
N19 C18 C17 122.0(6) . . ?
N19 C18 C181 120.3(7) . . ?
C17 C18 C181 117.6(6) . . ?
C18 N19 C20 117.4(6) . . ?
C18 N19 Cu1 124.5(5) . . ?
C20 N19 Cu1 117.6(4) . . ?
N19 C20 C21 112.1(6) . . ?
N19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N23 C22 C21 110.1(6) . . ?
N23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
N23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 N23 C22 120.3(5) . . ?
C24 N23 Cu1 125.4(5) . . ?
C22 N23 Cu1 114.1(4) . . ?
C20 C21 C22 116.1(7) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N23 C24 C25 122.4(5) . . ?
N23 C24 C241 119.4(6) . . ?
C25 C24 C241 118.1(6) . . ?
C30 C25 C26 115.9(6) . . ?
C30 C25 C24 124.1(5) . . ?
C26 C25 C24 119.9(5) . . ?
C27 C26 C25 123.4(6) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.9(6) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
O31 C30 C29 117.6(5) . . ?
O31 C30 C25 122.6(6) . . ?
C29 C30 C25 119.8(5) . . ?
C30 O31 Cu1 125.8(4) . . ?
C30 O31 Mn1 135.9(4) . . ?
Cu1 O31 Mn1 95.43(16) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
O41 C41 O42 126.0(13) . . ?
O41 C41 C61 114.4(11) . . ?
O42 C41 C61 119.1(9) . . ?
C41 O42 O42 125.3(14) . 2_656 ?
C41 O41 Mn1 135.5(12) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C41 118.7(6) . . ?
C66 C61 C41 121.1(6) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?

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
C181 H18C Cl2 0.96 2.81 3.33(2) 114.6 3

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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 1990115'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;Calcutta University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-07-17 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            'C45 H53 Cl Cu2 Mn N4 O15'
_chemical_formula_weight         1107.38

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'
Cl Cl 0.1484 0.1585 '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                   15.6553(19)
_cell_length_b                   16.993(2)
_cell_length_c                   19.634(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.755(5)
_cell_angle_gamma                90
_cell_volume                     4884.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9355
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      25.805

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             2284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.958
_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            81565
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9355
_reflns_number_gt                5060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+21.6198P] 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         9355
_refine_ls_number_parameters     645
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_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 0.68587(8) 0.58402(6) 0.36196(6) 0.0382(3) Uani 1 1 d D . . . .
Cu1 Cu 0.80372(6) 0.43543(6) 0.43799(5) 0.0466(3) Uani 1 1 d . . . . .
Cu2 Cu 0.67151(6) 0.59943(6) 0.51633(5) 0.0435(3) Uani 1 1 d . . . . .
O1W O 0.7382(4) 0.6670(3) 0.3028(3) 0.0591(15) Uani 1 1 d D . . . .
O11 O 0.8189(4) 0.5452(3) 0.4549(3) 0.0581(16) Uani 1 1 d . . . . .
C12 C 0.8880(5) 0.5809(5) 0.5046(4) 0.0435(19) Uani 1 1 d . . . . .
C13 C 0.8927(5) 0.6626(5) 0.4987(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.848902 0.687853 0.459909 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9589(7) 0.7064(6) 0.5477(6) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.960074 0.760804 0.542785 0.086 Uiso 1 1 calc R U . . .
C15 C 1.0257(7) 0.6680(7) 0.6062(6) 0.077(3) Uani 1 1 d . . . . .
H15 H 1.071762 0.696704 0.640364 0.093 Uiso 1 1 calc R U . . .
C16 C 1.0220(6) 0.5885(7) 0.6119(5) 0.069(3) Uani 1 1 d . . . . .
H16 H 1.066635 0.564146 0.650859 0.083 Uiso 1 1 calc R U . . .
C17 C 0.9552(5) 0.5412(6) 0.5629(4) 0.054(2) Uani 1 1 d . . . . .
C18 C 0.9521(6) 0.4569(6) 0.5771(5) 0.055(2) Uani 1 1 d . . . . .
N19 N 0.8889(5) 0.4120(4) 0.5366(4) 0.0554(18) Uani 1 1 d . . . . .
C20 C 0.8795(7) 0.3303(6) 0.5607(6) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.905766 0.327201 0.613362 0.093 Uiso 1 1 calc R U . . .
H20B H 0.912359 0.294103 0.540677 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7800(7) 0.3073(6) 0.5353(6) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.771392 0.269167 0.569142 0.092 Uiso 1 1 calc R U . . .
H21B H 0.743833 0.353369 0.536101 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7458(7) 0.2727(6) 0.4601(7) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.681372 0.260582 0.446356 0.101 Uiso 1 1 calc R U . . .
H22B H 0.778077 0.223976 0.460117 0.101 Uiso 1 1 calc R U . . .
N23 N 0.7594(4) 0.3284(4) 0.4052(5) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.7336(6) 0.3048(5) 0.3379(6) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.7461(6) 0.3548(5) 0.2802(4) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.7625(8) 0.3219(6) 0.2218(6) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.765180 0.267471 0.218481 0.100 Uiso 1 1 calc R U . . .
C27 C 0.7747(11) 0.3670(7) 0.1692(6) 0.113(5) Uani 1 1 d . . . . .
H27 H 0.788953 0.343821 0.131678 0.136 Uiso 1 1 calc R U . . .
C28 C 0.7658(9) 0.4470(6) 0.1715(5) 0.088(4) Uani 1 1 d . . . . .
H28 H 0.770668 0.477732 0.133897 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7503(7) 0.4814(6) 0.2272(4) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.745498 0.535943 0.228024 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7410(5) 0.4370(5) 0.2845(4) 0.0446(19) Uani 1 1 d . . . . .
O31 O 0.7333(4) 0.4724(3) 0.3416(3) 0.0479(13) Uani 1 1 d . . . . .
C181 C 1.0278(7) 0.4232(7) 0.6420(5) 0.080(3) Uani 1 1 d . . . . .
H18A H 1.084165 0.449332 0.647507 0.120 Uiso 1 1 calc R U . . .
H18B H 1.033816 0.367926 0.634642 0.120 Uiso 1 1 calc R U . . .
H18C H 1.013304 0.430874 0.685178 0.120 Uiso 1 1 calc R U . . .
C241 C 0.6917(8) 0.2245(6) 0.3163(7) 0.094(4) Uani 1 1 d . . . . .
H24A H 0.676896 0.217113 0.264895 0.142 Uiso 1 1 calc R U . . .
H24B H 0.734526 0.184899 0.342430 0.142 Uiso 1 1 calc R U . . .
H24C H 0.637208 0.220413 0.327786 0.142 Uiso 1 1 calc R U . . .
O41 O 0.6297(4) 0.5240(3) 0.4407(3) 0.0527(14) Uani 1 1 d . . . . .
C42 C 0.5835(5) 0.4571(4) 0.4389(4) 0.0394(17) Uani 1 1 d . . . . .
C43 C 0.5464(5) 0.4208(5) 0.3718(5) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.552841 0.443916 0.330899 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5003(6) 0.3510(5) 0.3652(5) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.475843 0.326890 0.319871 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4899(6) 0.3163(5) 0.4249(6) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.458446 0.269012 0.420538 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5263(6) 0.3524(5) 0.4902(5) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.518715 0.328528 0.530296 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5754(5) 0.4247(5) 0.5016(4) 0.0456(19) Uani 1 1 d . . . . .
C48 C 0.6212(5) 0.4549(5) 0.5758(4) 0.049(2) Uani 1 1 d . . . . .
N49 N 0.6664(5) 0.5207(4) 0.5884(3) 0.0463(16) Uani 1 1 d . . . . .
C50 C 0.7209(6) 0.5435(6) 0.6631(5) 0.065(3) Uani 1 1 d . . . . .
H50A H 0.735820 0.496818 0.693492 0.078 Uiso 1 1 calc R U . . .
H50B H 0.684913 0.577945 0.681759 0.078 Uiso 1 1 calc R U . . .
C51 C 0.8080(6) 0.5849(7) 0.6681(5) 0.070(3) Uani 1 1 d . . . . .
H51A H 0.852468 0.577367 0.716749 0.084 Uiso 1 1 calc R U . . .
H51B H 0.832169 0.560486 0.634105 0.084 Uiso 1 1 calc R U . . .
C52 C 0.7975(7) 0.6715(7) 0.6525(5) 0.075(3) Uani 1 1 d . . . . .
H52A H 0.780586 0.697144 0.690000 0.089 Uiso 1 1 calc R U . . .
H52B H 0.855766 0.692857 0.654534 0.089 Uiso 1 1 calc R U . . .
N53 N 0.7280(4) 0.6896(4) 0.5806(3) 0.0467(16) Uani 1 1 d . . . . .
C54 C 0.7123(6) 0.7619(6) 0.5622(5) 0.059(2) Uani 1 1 d . . . . .
C55 C 0.6435(5) 0.7841(4) 0.4918(5) 0.047(2) Uani 1 1 d . . . . .
C56 C 0.5958(7) 0.8552(5) 0.4849(6) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.607903 0.887722 0.525298 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5317(8) 0.8776(6) 0.4199(8) 0.086(4) Uani 1 1 d . . . . .
H57 H 0.499663 0.924399 0.416738 0.104 Uiso 1 1 calc R U . . .
C58 C 0.5147(7) 0.8309(6) 0.3590(6) 0.076(3) Uani 1 1 d . . . . .
H58 H 0.472316 0.846899 0.314566 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5602(6) 0.7611(5) 0.3639(5) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.548399 0.729880 0.322734 0.064 Uiso 1 1 calc R U . . .
C60 C 0.6235(5) 0.7366(4) 0.4298(4) 0.0410(18) Uani 1 1 d . . . . .
O61 O 0.6642(4) 0.6668(3) 0.4348(3) 0.0474(13) Uani 1 1 d . . . . .
C481 C 0.6125(8) 0.4078(6) 0.6384(5) 0.079(3) Uani 1 1 d . . . . .
H48A H 0.550878 0.389106 0.625546 0.118 Uiso 1 1 calc R U . . .
H48B H 0.627381 0.440629 0.680823 0.118 Uiso 1 1 calc R U . . .
H48C H 0.653543 0.363806 0.648543 0.118 Uiso 1 1 calc R U . . .
C541 C 0.7629(7) 0.8282(6) 0.6105(6) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.741292 0.877573 0.586963 0.129 Uiso 1 1 calc R U . . .
H54B H 0.752723 0.826103 0.655907 0.129 Uiso 1 1 calc R U . . .
H54C H 0.827118 0.823248 0.619550 0.129 Uiso 1 1 calc R U . . .
O71 O 0.5650(4) 0.5776(3) 0.2725(3) 0.0556(15) Uani 1 1 d . . . . .
C72 C 0.5427(5) 0.6038(5) 0.2078(4) 0.049(2) Uani 1 1 d . . . . .
O73 O 0.5893(4) 0.6526(4) 0.1876(3) 0.0694(18) Uani 1 1 d . . . . .
C74 C 0.4546(5) 0.5759(5) 0.1551(4) 0.0458(19) Uani 1 1 d . . . . .
C75 C 0.4245(6) 0.5995(5) 0.0825(4) 0.058(2) Uani 1 1 d . . . . .
H75 H 0.460986 0.633047 0.067061 0.069 Uiso 1 1 calc R U . . .
C76 C 0.3424(7) 0.5746(6) 0.0330(5) 0.068(3) Uani 1 1 d . . . . .
H76 H 0.324593 0.590147 -0.015496 0.081 Uiso 1 1 calc R U . . .
C77 C 0.2877(7) 0.5273(7) 0.0551(5) 0.070(3) Uani 1 1 d . . . . .
C78 C 0.3149(6) 0.5043(6) 0.1271(5) 0.072(3) Uani 1 1 d . . . . .
H78 H 0.276496 0.473274 0.142749 0.086 Uiso 1 1 calc R U . . .
C79 C 0.3984(6) 0.5269(5) 0.1757(5) 0.055(2) Uani 1 1 d . . . . .
H79 H 0.417244 0.508692 0.223420 0.066 Uiso 1 1 calc R U . . .
O80 O 0.2047(5) 0.5041(5) 0.0048(4) 0.101(3) Uani 1 1 d . . . . .
H80 H 0.188944 0.462434 0.017904 0.151 Uiso 1 1 calc R U . . .
Cl9 Cl 0.0732(3) 0.8961(3) 0.6865(3) 0.1394(16) Uani 1 1 d D . . . .
O91 O 0.1100(18) 0.8494(14) 0.6389(13) 0.212(14) Uiso 0.5 1 d D . P A 1
O92 O 0.1270(15) 0.8734(12) 0.7601(8) 0.154(8) Uiso 0.5 1 d D . P A 1
O93 O 0.1015(16) 0.9774(9) 0.6776(12) 0.177(10) Uiso 0.5 1 d D . P A 1
O94 O -0.0199(10) 0.8877(15) 0.6638(13) 0.190(11) Uiso 0.5 1 d D . P A 1
O95 O 0.1660(13) 0.889(2) 0.7370(16) 0.33(3) Uiso 0.5 1 d D . P A 2
O96 O 0.0338(15) 0.9679(10) 0.6969(11) 0.157(8) Uiso 0.5 1 d D . P A 2
O97 O 0.0213(18) 0.8302(12) 0.7034(14) 0.206(12) Uiso 0.5 1 d D . P A 2
O98 O 0.0717(18) 0.8841(14) 0.6133(10) 0.165(10) Uiso 0.5 1 d D . P A 2
O2W O 0.0900(9) 0.4179(8) 0.0515(12) 0.122(8) Uani 0.5 1 d . . P B 1
O4W O 0.0746(13) 0.8751(12) 0.5001(15) 0.158(9) Uani 0.5 1 d . . P C 3
O5W O -0.0435(16) 1.0716(14) 0.6011(15) 0.171(10) Uani 0.5 1 d . . P D 4
O7W O 0.8606(11) 0.7899(9) 0.3399(8) 0.088(5) Uani 0.5 1 d . . P E 2
O3W O 0.0012(11) 0.7901(12) 0.2923(10) 0.129(7) Uani 0.5 1 d . . P F 1
O6W O 0.790(2) 0.8179(17) 0.3493(16) 0.197(11) Uani 0.5 1 d . U P G 1
H1W H 0.699(7) 0.680(7) 0.262(5) 0.236 Uiso 1 1 d D U . . .
H2W H 0.760(12) 0.708(4) 0.326(4) 0.236 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O71 2.079(5) . ?
Mn1 O61 2.118(5) . ?
Mn1 O31 2.126(5) . ?
Mn1 O1W 2.164(6) . ?
Mn1 O41 2.273(5) . ?
Mn1 O11 2.326(5) . ?
Mn1 Cu2 3.1286(14) . ?
Cu1 O11 1.895(6) . ?
Cu1 O31 1.926(5) . ?
Cu1 N19 1.964(7) . ?
Cu1 N23 1.971(8) . ?
Cu2 O41 1.894(5) . ?
Cu2 O61 1.938(5) . ?
Cu2 N49 1.969(6) . ?
Cu2 N53 1.983(7) . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.84(2) . ?
O11 C12 1.319(9) . ?
C12 C13 1.397(11) . ?
C12 C17 1.421(11) . ?
C13 C14 1.360(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(13) . ?
C18 N19 1.279(11) . ?
C18 C181 1.512(11) . ?
N19 C20 1.490(11) . ?
C20 C21 1.509(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.500(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.506(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.301(11) . ?
C24 C25 1.482(13) . ?
C24 C241 1.508(12) . ?
C25 C26 1.379(13) . ?
C25 C30 1.404(11) . ?
C26 C27 1.353(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.336(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(12) . ?
C29 H29 0.9300 . ?
C30 O31 1.316(9) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
O41 C42 1.342(9) . ?
C42 C43 1.383(10) . ?
C42 C47 1.395(10) . ?
C43 C44 1.372(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.352(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.423(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.469(12) . ?
C48 N49 1.299(10) . ?
C48 C481 1.514(11) . ?
N49 C50 1.464(10) . ?
C50 C51 1.506(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.500(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N53 1.476(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
N53 C54 1.280(11) . ?
C54 C55 1.469(12) . ?
C54 C541 1.505(12) . ?
C55 C56 1.401(12) . ?
C55 C60 1.402(10) . ?
C56 C57 1.369(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.369(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.385(11) . ?
C59 H59 0.9300 . ?
C60 O61 1.333(9) . ?
C481 H48A 0.9600 . ?
C481 H48B 0.9600 . ?
C481 H48C 0.9600 . ?
C541 H54A 0.9600 . ?
C541 H54B 0.9600 . ?
C541 H54C 0.9600 . ?
O71 C72 1.273(9) . ?
C72 O73 1.258(10) . ?
C72 C74 1.479(11) . ?
C74 C79 1.372(12) . ?
C74 C75 1.393(11) . ?
C75 C76 1.375(12) . ?
C75 H75 0.9300 . ?
C76 C77 1.354(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.381(13) . ?
C77 O80 1.382(11) . ?
C78 C79 1.372(12) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
O80 H80 0.8200 . ?
Cl9 O94 1.371(14) . ?
Cl9 O96 1.414(13) . ?
Cl9 O98 1.443(14) . ?
Cl9 O92 1.444(13) . ?
Cl9 O95 1.445(15) . ?
Cl9 O93 1.481(14) . ?
Cl9 O97 1.488(14) . ?
Cl9 O91 1.488(14) . ?

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
O71 Mn1 O61 106.8(2) . . ?
O71 Mn1 O31 93.9(2) . . ?
O61 Mn1 O31 150.44(19) . . ?
O71 Mn1 O1W 89.2(2) . . ?
O61 Mn1 O1W 96.4(2) . . ?
O31 Mn1 O1W 104.9(2) . . ?
O71 Mn1 O41 95.5(2) . . ?
O61 Mn1 O41 69.2(2) . . ?
O31 Mn1 O41 88.4(2) . . ?
O1W Mn1 O41 165.6(2) . . ?
O71 Mn1 O11 160.4(2) . . ?
O61 Mn1 O11 88.4(2) . . ?
O31 Mn1 O11 67.6(2) . . ?
O1W Mn1 O11 101.6(2) . . ?
O41 Mn1 O11 78.1(2) . . ?
O71 Mn1 Cu2 117.78(16) . . ?
O61 Mn1 Cu2 37.47(13) . . ?
O31 Mn1 Cu2 113.97(14) . . ?
O1W Mn1 Cu2 129.51(17) . . ?
O41 Mn1 Cu2 36.94(13) . . ?
O11 Mn1 Cu2 67.38(16) . . ?
O11 Cu1 O31 81.0(2) . . ?
O11 Cu1 N19 91.6(3) . . ?
O31 Cu1 N19 170.7(3) . . ?
O11 Cu1 N23 166.7(2) . . ?
O31 Cu1 N23 88.1(3) . . ?
N19 Cu1 N23 99.9(3) . . ?
O41 Cu2 O61 81.4(2) . . ?
O41 Cu2 N49 90.7(3) . . ?
O61 Cu2 N49 171.6(3) . . ?
O41 Cu2 N53 167.0(2) . . ?
O61 Cu2 N53 87.2(3) . . ?
N49 Cu2 N53 100.9(3) . . ?
O41 Cu2 Mn1 46.16(15) . . ?
O61 Cu2 Mn1 41.66(15) . . ?
N49 Cu2 Mn1 132.39(19) . . ?
N53 Cu2 Mn1 120.83(19) . . ?
Mn1 O1W H1W 113(8) . . ?
Mn1 O1W H2W 114(8) . . ?
H1W O1W H2W 109(4) . . ?
C12 O11 Cu1 127.0(5) . . ?
C12 O11 Mn1 136.1(5) . . ?
Cu1 O11 Mn1 96.9(2) . . ?
O11 C12 C13 116.7(7) . . ?
O11 C12 C17 123.8(8) . . ?
C13 C12 C17 119.5(7) . . ?
C14 C13 C12 122.4(9) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 118.8(10) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 123.9(9) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C12 116.2(9) . . ?
C16 C17 C18 119.9(8) . . ?
C12 C17 C18 123.5(8) . . ?
N19 C18 C17 122.5(7) . . ?
N19 C18 C181 120.0(9) . . ?
C17 C18 C181 117.6(8) . . ?
C18 N19 C20 120.1(7) . . ?
C18 N19 Cu1 126.7(6) . . ?
C20 N19 Cu1 113.1(6) . . ?
N19 C20 C21 110.1(7) . . ?
N19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
N19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 113.1(9) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 N23 111.6(9) . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
N23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 117.5(9) . . ?
C24 N23 Cu1 124.2(6) . . ?
C22 N23 Cu1 117.9(7) . . ?
N23 C24 C25 121.5(8) . . ?
N23 C24 C241 120.8(9) . . ?
C25 C24 C241 117.7(9) . . ?
C26 C25 C30 118.9(9) . . ?
C26 C25 C24 121.2(9) . . ?
C30 C25 C24 119.9(8) . . ?
C27 C26 C25 121.6(9) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.6(10) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.3(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
O31 C30 C29 120.3(7) . . ?
O31 C30 C25 122.0(8) . . ?
C29 C30 C25 117.6(8) . . ?
C30 O31 Cu1 119.6(5) . . ?
C30 O31 Mn1 135.4(5) . . ?
Cu1 O31 Mn1 102.9(2) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C42 O41 Cu2 128.9(5) . . ?
C42 O41 Mn1 134.2(5) . . ?
Cu2 O41 Mn1 96.9(2) . . ?
O41 C42 C43 116.3(7) . . ?
O41 C42 C47 121.9(7) . . ?
C43 C42 C47 121.8(7) . . ?
C44 C43 C42 120.3(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(9) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 118.5(8) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 124.3(8) . . ?
C45 C46 H46 117.8 . . ?
C47 C46 H46 117.8 . . ?
C42 C47 C46 114.5(8) . . ?
C42 C47 C48 124.8(7) . . ?
C46 C47 C48 120.3(7) . . ?
N49 C48 C47 122.1(7) . . ?
N49 C48 C481 120.0(8) . . ?
C47 C48 C481 117.8(8) . . ?
C48 N49 C50 120.2(7) . . ?
C48 N49 Cu2 127.3(5) . . ?
C50 N49 Cu2 112.5(6) . . ?
N49 C50 C51 112.4(7) . . ?
N49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 114.4(8) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
N53 C52 C51 113.0(8) . . ?
N53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
N53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 N53 C52 118.2(8) . . ?
C54 N53 Cu2 124.3(6) . . ?
C52 N53 Cu2 117.3(6) . . ?
N53 C54 C55 121.1(7) . . ?
N53 C54 C541 122.4(9) . . ?
C55 C54 C541 116.6(9) . . ?
C56 C55 C60 117.7(8) . . ?
C56 C55 C54 120.1(8) . . ?
C60 C55 C54 122.2(7) . . ?
C57 C56 C55 121.4(10) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.0(10) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.1(10) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.6(9) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
O61 C60 C59 120.2(7) . . ?
O61 C60 C55 119.6(7) . . ?
C59 C60 C55 120.2(7) . . ?
C60 O61 Cu2 118.3(5) . . ?
C60 O61 Mn1 136.7(5) . . ?
Cu2 O61 Mn1 100.9(2) . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C54 C541 H54A 109.5 . . ?
C54 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C54 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C72 O71 Mn1 132.0(5) . . ?
O73 C72 O71 124.2(8) . . ?
O73 C72 C74 119.5(8) . . ?
O71 C72 C74 116.3(8) . . ?
C79 C74 C75 117.2(8) . . ?
C79 C74 C72 121.7(7) . . ?
C75 C74 C72 121.1(8) . . ?
C76 C75 C74 121.8(9) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 119.7(9) . . ?
C76 C77 O80 118.8(10) . . ?
C78 C77 O80 121.5(11) . . ?
C79 C78 C77 120.4(10) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C74 121.2(9) . . ?
C78 C79 H79 119.4 . . ?
C74 C79 H79 119.4 . . ?
C77 O80 H80 109.5 . . ?
O96 Cl9 O98 114.3(12) . . ?
O94 Cl9 O92 118.3(12) . . ?
O96 Cl9 O95 110.7(13) . . ?
O98 Cl9 O95 109.2(13) . . ?
O94 Cl9 O93 112.8(12) . . ?
O92 Cl9 O93 105.9(11) . . ?
O96 Cl9 O97 108.5(12) . . ?
O98 Cl9 O97 107.4(11) . . ?
O95 Cl9 O97 106.4(13) . . ?
O94 Cl9 O91 110.1(12) . . ?
O92 Cl9 O91 105.5(12) . . ?
O93 Cl9 O91 102.9(11) . . ?

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
C241 H24B O91 0.96 2.40 3.17(3) 136.8 3_666
C43 H43 O71 0.93 2.58 3.372(10) 143.3 .
C50 H50A O95 0.97 2.47 3.38(3) 156.0 2_646
C51 H51A O93 0.97 2.58 3.39(2) 141.0 2_646
C481 H48C O95 0.96 2.95 3.48(2) 115.7 2_646
C541 H54C O94 0.96 2.49 3.340(18) 147.0 1_655
O80 H80 O2W 0.82 2.03 2.716(17) 140.5 .
O1W H1W O73 0.85(2) 1.87(6) 2.622(8) 146(9) .
O1W H2W O7W 0.84(2) 2.04(10) 2.752(14) 142(15) .
O1W H2W O6W 0.84(2) 1.94(5) 2.75(3) 161(10) .

_refine_diff_density_max         0.906
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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 1990116'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;Calcutta University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-07-17 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            'C40 H48 Cl Cu2 Mn N4 O12'
_chemical_formula_weight         994.29

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   24.514(2)
_cell_length_b                   10.5637(9)
_cell_length_c                   15.9325(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.259(3)
_cell_angle_gamma                90
_cell_volume                     4108.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19631
_cell_measurement_theta_min      2.422
_cell_measurement_theta_max      24.882

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             2044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    1.462
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            19631
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         24.882
_diffrn_reflns_theta_full        24.882
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7062
_reflns_number_gt                6396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 hydrogen atoms bonded to water molecules could not be refined to
 convergence and were therefore fixed.
 the hydrogen atom on the methanol oxygen could not be located
 
 when refining in C2/c, the R1 value was 0.12
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+18.5411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7062
_refine_ls_number_parameters     544
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.006
_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 0.58260(3) 0.51917(9) 0.58626(5) 0.0206(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44640(4) 0.51919(10) 0.41935(5) 0.0266(3) Uani 1 1 d . . . . .
Mn1 Mn 0.51138(7) 0.74352(9) 0.50647(10) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.4819(3) 0.8979(6) 0.5814(4) 0.0324(16) Uani 1 1 d . . . . .
O71 O 0.5435(3) 0.8820(6) 0.4294(4) 0.0371(17) Uani 1 1 d . . . . .
C72 C 0.5492(4) 0.9982(8) 0.4388(6) 0.036(2) Uani 1 1 d . . . . .
H72 H 0.573494 1.038675 0.404207 0.043 Uiso 1 1 calc R U . . .
O73 O 0.5266(3) 1.0675(6) 0.4886(5) 0.0476(19) Uani 1 1 d . . . . .
O11 O 0.5072(3) 0.5630(6) 0.5915(4) 0.0251(14) Uani 1 1 d . . . . .
C12 C 0.4724(4) 0.5051(8) 0.6372(6) 0.0228(19) Uani 1 1 d . . . . .
C13 C 0.4204(4) 0.5646(9) 0.6435(5) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.412638 0.642885 0.615532 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3820(4) 0.5115(9) 0.6885(6) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.348027 0.553433 0.692227 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3916(4) 0.3982(10) 0.7287(6) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.364303 0.360903 0.759342 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4413(4) 0.3385(9) 0.7244(5) 0.0296(19) Uani 1 1 d . . . . .
H16 H 0.447816 0.260719 0.753529 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4827(4) 0.3885(8) 0.6782(5) 0.0239(19) Uani 1 1 d . . . . .
C18 C 0.5316(4) 0.3105(8) 0.6688(5) 0.027(2) Uani 1 1 d . . . . .
C181 C 0.5368(4) 0.1858(8) 0.7154(6) 0.031(2) Uani 1 1 d . . . . .
H18A H 0.514340 0.121724 0.684075 0.046 Uiso 1 1 calc R U . . .
H18B H 0.524233 0.196086 0.771658 0.046 Uiso 1 1 calc R U . . .
H18C H 0.575209 0.158772 0.720736 0.046 Uiso 1 1 calc R U . . .
N19 N 0.5690(3) 0.3466(7) 0.6214(4) 0.0227(16) Uani 1 1 d . . . . .
C20 C 0.6120(4) 0.2546(8) 0.6006(6) 0.0232(19) Uani 1 1 d . . . . .
H20A H 0.597957 0.167120 0.603900 0.028 Uiso 1 1 calc R U . . .
H20B H 0.644639 0.263067 0.641750 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6278(4) 0.2808(9) 0.5124(6) 0.028(2) Uani 1 1 d . . . . .
H21A H 0.640704 0.201006 0.488388 0.033 Uiso 1 1 calc R U . . .
H21B H 0.594682 0.308305 0.476761 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6714(4) 0.3797(8) 0.5083(6) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.706656 0.346202 0.534545 0.034 Uiso 1 1 calc R U . . .
H22B H 0.676037 0.399044 0.448527 0.034 Uiso 1 1 calc R U . . .
N23 N 0.6575(3) 0.4979(7) 0.5522(5) 0.0226(17) Uani 1 1 d . . . . .
C24 C 0.6950(4) 0.5865(8) 0.5595(5) 0.026(2) Uani 1 1 d . . . . .
C241 C 0.7486(4) 0.5672(10) 0.5223(7) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.770686 0.505199 0.556127 0.058 Uiso 1 1 calc R U . . .
H24B H 0.768322 0.647796 0.522072 0.058 Uiso 1 1 calc R U . . .
H24C H 0.741572 0.535941 0.464363 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6858(4) 0.7066(8) 0.6017(6) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.7316(4) 0.7728(9) 0.6414(6) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.767103 0.736575 0.642821 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7246(4) 0.8905(9) 0.6781(7) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.754939 0.933044 0.706811 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6723(4) 0.9459(9) 0.6722(7) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.667478 1.027508 0.695584 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6279(4) 0.8829(9) 0.6329(6) 0.030(2) Uani 1 1 d . . . . .
H29 H 0.592944 0.922474 0.628249 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6334(4) 0.7613(8) 0.5997(6) 0.025(2) Uani 1 1 d . . . . .
O31 O 0.5896(2) 0.6994(6) 0.5672(4) 0.0251(14) Uani 1 1 d . . . . .
O41 O 0.5181(3) 0.5858(6) 0.4146(4) 0.0281(15) Uani 1 1 d . . . . .
C42 C 0.5577(4) 0.5459(8) 0.3688(6) 0.026(2) Uani 1 1 d . . . . .
C43 C 0.6045(4) 0.6229(9) 0.3653(5) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.606830 0.700582 0.395411 0.037 Uiso 1 1 calc R U . . .
C44 C 0.6464(4) 0.5882(9) 0.3197(5) 0.034(2) Uani 1 1 d . . . . .
H44 H 0.677575 0.641502 0.318823 0.040 Uiso 1 1 calc R U . . .
C45 C 0.6441(4) 0.4760(10) 0.2746(6) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.673188 0.452568 0.242273 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5984(4) 0.3981(9) 0.2772(5) 0.032(2) Uani 1 1 d . . . . .
H46 H 0.597493 0.319710 0.247845 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5535(4) 0.4316(9) 0.3220(5) 0.027(2) Uani 1 1 d . . . . .
C48 C 0.5071(5) 0.3417(9) 0.3243(5) 0.033(2) Uani 1 1 d . . . . .
C481 C 0.5093(5) 0.2270(9) 0.2679(6) 0.040(2) Uani 1 1 d . . . . .
H48A H 0.533086 0.162515 0.296400 0.061 Uiso 1 1 calc R U . . .
H48B H 0.524017 0.251621 0.215086 0.061 Uiso 1 1 calc R U . . .
H48C H 0.472360 0.192445 0.255607 0.061 Uiso 1 1 calc R U . . .
N49 N 0.4676(4) 0.3583(7) 0.3725(5) 0.0300(19) Uani 1 1 d . . . . .
C50 C 0.4305(4) 0.2528(9) 0.3841(6) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.449805 0.171755 0.376971 0.043 Uiso 1 1 calc R U . . .
H50B H 0.398903 0.256935 0.340689 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4101(5) 0.2574(10) 0.4707(7) 0.047(3) Uani 1 1 d . . . . .
H51A H 0.399994 0.170758 0.487275 0.056 Uiso 1 1 calc R U . . .
H51B H 0.440162 0.286978 0.511758 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3613(6) 0.3434(11) 0.4751(7) 0.053(3) Uani 1 1 d . . . . .
H52A H 0.329674 0.307003 0.439991 0.064 Uiso 1 1 calc R U . . .
H52B H 0.351563 0.346397 0.533986 0.064 Uiso 1 1 calc R U . . .
N53 N 0.3708(4) 0.4740(9) 0.4461(6) 0.040(2) Uani 1 1 d . . . . .
C54 C 0.3303(4) 0.5531(11) 0.4428(7) 0.037(2) Uani 1 1 d . . . . .
C541 C 0.2744(6) 0.5105(15) 0.4689(10) 0.075(5) Uani 1 1 d . . . . .
H54A H 0.257326 0.452296 0.426375 0.112 Uiso 1 1 calc R U . . .
H54B H 0.250809 0.584643 0.473304 0.112 Uiso 1 1 calc R U . . .
H54C H 0.279462 0.467511 0.523502 0.112 Uiso 1 1 calc R U . . .
C55 C 0.3356(4) 0.6837(10) 0.4156(6) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.2904(5) 0.7513(13) 0.3793(8) 0.050(3) Uani 1 1 d . . . . .
H56 H 0.255519 0.711501 0.374503 0.060 Uiso 1 1 calc R U . . .
C57 C 0.2945(5) 0.8718(12) 0.3506(7) 0.051(3) Uani 1 1 d . . . . .
H57 H 0.263201 0.912155 0.322861 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3431(4) 0.9352(11) 0.3613(8) 0.046(3) Uani 1 1 d . . . . .
H58 H 0.345451 1.020576 0.343195 0.055 Uiso 1 1 calc R U . . .
C59 C 0.3889(4) 0.8743(10) 0.3985(6) 0.034(2) Uani 1 1 d . . . . .
H59 H 0.422498 0.919368 0.406992 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3871(4) 0.7497(9) 0.4236(6) 0.026(2) Uani 1 1 d . . . . .
O61 O 0.4323(3) 0.6891(6) 0.4552(4) 0.0304(15) Uani 1 1 d . . . . .
C92 C 0.3808(6) 1.0519(17) 0.6617(9) 0.081(4) Uani 1 1 d . . . . .
H92A H 0.345000 1.058775 0.684157 0.122 Uiso 1 1 calc R U . A 2
H92B H 0.387227 1.127268 0.628137 0.122 Uiso 1 1 calc R U . A 2
H92C H 0.409535 1.045014 0.708398 0.122 Uiso 1 1 calc R U . A 2
Cl8 Cl 0.27596(10) 0.7804(3) 0.71344(18) 0.0462(7) Uani 1 1 d D . . . .
O81 O 0.2481(7) 0.8934(13) 0.7003(11) 0.043(6) Uiso 0.642(18) 1 d D . P B 1
O82 O 0.3333(4) 0.7924(9) 0.7197(7) 0.035(3) Uiso 0.642(18) 1 d D . P B 1
O83 O 0.2591(6) 0.6952(12) 0.6464(8) 0.065(4) Uiso 0.642(18) 1 d D . P B 1
O84 O 0.2618(8) 0.7192(19) 0.7878(10) 0.113(8) Uiso 0.642(18) 1 d D . P B 1
O85 O 0.2399(7) 0.6958(16) 0.7002(13) 0.048(6) Uiso 0.358(18) 1 d D . P B 2
O86 O 0.3202(9) 0.782(3) 0.7657(17) 0.086(9) Uiso 0.358(18) 1 d D . P B 2
O87 O 0.2982(12) 0.779(3) 0.6259(14) 0.106(12) Uiso 0.358(18) 1 d D . P B 2
O88 O 0.2542(11) 0.9103(18) 0.7052(18) 0.039(10) Uiso 0.358(18) 1 d D . P B 2
O91 O 0.3816(6) 0.9433(13) 0.6103(9) 0.122(5) Uani 1 1 d . . . C 2
H1 H 0.488358 0.961274 0.550551 0.183 Uiso 1 1 d . U . D 2
H2 H 0.498948 0.924670 0.626148 0.183 Uiso 1 1 d . U . E 2
H91 H 0.414929 0.920152 0.596947 0.183 Uiso 1 1 d . U . F 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
Cu1 O11 1.914(6) . ?
Cu1 O31 1.938(6) . ?
Cu1 N19 1.945(7) . ?
Cu1 N23 1.974(8) . ?
Cu1 Mn1 3.1424(16) . ?
Cu2 O41 1.901(7) . ?
Cu2 O61 1.924(6) . ?
Cu2 N49 1.946(8) . ?
Cu2 N53 1.998(10) . ?
Cu2 Mn1 3.1103(16) . ?
Mn1 O71 2.108(7) . ?
Mn1 O61 2.114(6) . ?
Mn1 O31 2.119(6) . ?
Mn1 O1 2.183(7) . ?
Mn1 O41 2.234(6) . ?
Mn1 O11 2.346(6) . ?
O1 H1 0.850 . ?
O1 H2 0.840 . ?
O71 C72 1.242(11) . ?
C72 O73 1.246(12) . ?
C72 H72 0.9500 . ?
O11 C12 1.322(11) . ?
C12 C17 1.406(12) . ?
C12 C13 1.433(13) . ?
C13 C14 1.356(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.474(13) . ?
C18 N19 1.297(12) . ?
C18 C181 1.512(12) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
N19 C20 1.494(11) . ?
C20 C21 1.516(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.501(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N23 1.487(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N23 C24 1.309(13) . ?
C24 C25 1.463(13) . ?
C24 C241 1.504(13) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C25 C30 1.406(13) . ?
C25 C26 1.421(13) . ?
C26 C27 1.391(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(13) . ?
C29 H29 0.9500 . ?
C30 O31 1.322(11) . ?
O41 C42 1.334(12) . ?
C42 C43 1.413(14) . ?
C42 C47 1.418(13) . ?
C43 C44 1.362(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.485(14) . ?
C48 N49 1.301(13) . ?
C48 C481 1.513(13) . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
N49 C50 1.463(13) . ?
C50 C51 1.511(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.509(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N53 1.481(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
N53 C54 1.295(15) . ?
C54 C55 1.456(16) . ?
C54 C541 1.533(16) . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C55 C56 1.398(16) . ?
C55 C60 1.437(14) . ?
C56 C57 1.359(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.365(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(14) . ?
C59 H59 0.9500 . ?
C60 O61 1.337(11) . ?
C92 O91 1.410(19) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Cl8 O85 1.262(15) . ?
Cl8 O86 1.305(17) . ?
Cl8 O81 1.382(12) . ?
Cl8 O82 1.406(9) . ?
Cl8 O84 1.421(14) . ?
Cl8 O83 1.428(11) . ?
Cl8 O88 1.473(17) . ?
Cl8 O87 1.544(18) . ?
O91 H91 0.90 . ?

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
O11 Cu1 O31 82.4(3) . . ?
O11 Cu1 N19 91.3(3) . . ?
O31 Cu1 N19 170.4(3) . . ?
O11 Cu1 N23 164.8(3) . . ?
O31 Cu1 N23 88.3(3) . . ?
N19 Cu1 N23 99.3(3) . . ?
O11 Cu1 Mn1 48.11(19) . . ?
O31 Cu1 Mn1 41.37(18) . . ?
N19 Cu1 Mn1 136.0(2) . . ?
N23 Cu1 Mn1 118.1(2) . . ?
O41 Cu2 O61 81.9(3) . . ?
O41 Cu2 N49 91.5(3) . . ?
O61 Cu2 N49 171.9(3) . . ?
O41 Cu2 N53 167.5(3) . . ?
O61 Cu2 N53 87.9(3) . . ?
N49 Cu2 N53 99.2(4) . . ?
O41 Cu2 Mn1 45.45(19) . . ?
O61 Cu2 Mn1 41.91(18) . . ?
N49 Cu2 Mn1 133.8(3) . . ?
N53 Cu2 Mn1 122.3(3) . . ?
O71 Mn1 O61 110.0(3) . . ?
O71 Mn1 O31 92.7(3) . . ?
O61 Mn1 O31 151.2(2) . . ?
O71 Mn1 O1 87.7(2) . . ?
O61 Mn1 O1 94.4(3) . . ?
O31 Mn1 O1 104.3(3) . . ?
O71 Mn1 O41 94.7(3) . . ?
O61 Mn1 O41 70.4(3) . . ?
O31 Mn1 O41 91.0(2) . . ?
O1 Mn1 O41 164.5(3) . . ?
O71 Mn1 O11 159.8(3) . . ?
O61 Mn1 O11 85.2(2) . . ?
O31 Mn1 O11 69.1(2) . . ?
O1 Mn1 O11 104.9(2) . . ?
O41 Mn1 O11 77.41(19) . . ?
O71 Mn1 Cu2 118.2(2) . . ?
O61 Mn1 Cu2 37.45(18) . . ?
O31 Mn1 Cu2 116.18(17) . . ?
O1 Mn1 Cu2 129.1(2) . . ?
O41 Mn1 Cu2 37.32(17) . . ?
O11 Mn1 Cu2 65.86(16) . . ?
O71 Mn1 Cu1 122.4(2) . . ?
O61 Mn1 Cu1 114.04(18) . . ?
O31 Mn1 Cu1 37.20(16) . . ?
O1 Mn1 Cu1 122.82(18) . . ?
O41 Mn1 Cu1 68.35(18) . . ?
O11 Mn1 Cu1 37.39(15) . . ?
Cu2 Mn1 Cu1 81.30(3) . . ?
Mn1 O1 H1 101 . . ?
Mn1 O1 H2 123 . . ?
H1 O1 H2 97 . . ?
C72 O71 Mn1 131.2(7) . . ?
O71 C72 O73 127.3(10) . . ?
O71 C72 H72 116.4 . . ?
O73 C72 H72 116.4 . . ?
C12 O11 Cu1 125.9(6) . . ?
C12 O11 Mn1 139.3(6) . . ?
Cu1 O11 Mn1 94.5(2) . . ?
O11 C12 C17 124.3(8) . . ?
O11 C12 C13 117.3(8) . . ?
C17 C12 C13 118.3(9) . . ?
C14 C13 C12 121.3(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.8(9) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.5(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 122.4(8) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 117.6(9) . . ?
C12 C17 C18 123.8(8) . . ?
C16 C17 C18 118.3(8) . . ?
N19 C18 C17 121.3(8) . . ?
N19 C18 C181 120.7(8) . . ?
C17 C18 C181 118.0(8) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 N19 C20 119.3(7) . . ?
C18 N19 Cu1 126.3(6) . . ?
C20 N19 Cu1 113.7(6) . . ?
N19 C20 C21 109.4(7) . . ?
N19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
N19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 114.2(7) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N23 C22 C21 111.6(7) . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 116.9(8) . . ?
C24 N23 Cu1 123.8(7) . . ?
C22 N23 Cu1 119.0(6) . . ?
N23 C24 C25 121.6(9) . . ?
N23 C24 C241 119.9(8) . . ?
C25 C24 C241 118.4(8) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C30 C25 C26 119.4(9) . . ?
C30 C25 C24 121.6(8) . . ?
C26 C25 C24 118.9(9) . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(9) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.5(10) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 121.1(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
O31 C30 C29 119.9(8) . . ?
O31 C30 C25 120.9(8) . . ?
C29 C30 C25 119.2(9) . . ?
C30 O31 Cu1 120.3(5) . . ?
C30 O31 Mn1 137.6(5) . . ?
Cu1 O31 Mn1 101.4(3) . . ?
C42 O41 Cu2 128.8(6) . . ?
C42 O41 Mn1 134.0(6) . . ?
Cu2 O41 Mn1 97.2(3) . . ?
O41 C42 C43 118.3(8) . . ?
O41 C42 C47 122.4(8) . . ?
C43 C42 C47 119.3(9) . . ?
C44 C43 C42 121.5(9) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.7(9) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.0(9) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C47 122.2(9) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C42 117.3(9) . . ?
C46 C47 C48 119.2(9) . . ?
C42 C47 C48 123.4(9) . . ?
N49 C48 C47 122.7(8) . . ?
N49 C48 C481 121.9(9) . . ?
C47 C48 C481 115.3(9) . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 N49 C50 118.5(8) . . ?
C48 N49 Cu2 125.7(7) . . ?
C50 N49 Cu2 115.2(7) . . ?
N49 C50 C51 110.6(8) . . ?
N49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
N49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 113.0(9) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N53 C52 C51 113.5(10) . . ?
N53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
N53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C54 N53 C52 118.2(10) . . ?
C54 N53 Cu2 124.1(8) . . ?
C52 N53 Cu2 117.7(8) . . ?
N53 C54 C55 122.3(9) . . ?
N53 C54 C541 120.0(11) . . ?
C55 C54 C541 117.7(11) . . ?
C54 C541 H54A 109.5 . . ?
C54 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C54 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C56 C55 C60 116.4(10) . . ?
C56 C55 C54 121.2(10) . . ?
C60 C55 C54 122.3(9) . . ?
C57 C56 C55 122.6(11) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 120.5(10) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 119.5(11) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 121.6(10) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
O61 C60 C59 121.3(9) . . ?
O61 C60 C55 119.5(9) . . ?
C59 C60 C55 119.3(9) . . ?
C60 O61 Cu2 120.0(6) . . ?
C60 O61 Mn1 135.6(6) . . ?
Cu2 O61 Mn1 100.6(3) . . ?
O91 C92 H92A 109.5 . . ?
O91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O85 Cl8 O86 130.3(15) . . ?
O81 Cl8 O82 114.2(9) . . ?
O81 Cl8 O84 111.3(10) . . ?
O82 Cl8 O84 107.6(9) . . ?
O81 Cl8 O83 109.0(9) . . ?
O82 Cl8 O83 109.2(7) . . ?
O84 Cl8 O83 105.1(9) . . ?
O85 Cl8 O88 113.8(13) . . ?
O86 Cl8 O88 108.3(14) . . ?
O85 Cl8 O87 98.2(13) . . ?
O86 Cl8 O87 103.6(15) . . ?
O88 Cl8 O87 94.7(13) . . ?
C92 O91 H91 115 . . ?

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
C181 H18B O71 0.98 2.65 3.473(11) 142.2 2_565
C20 H20A O73 0.99 2.64 3.286(11) 123.2 1_545
C20 H20B O85 0.99 2.53 3.44(2) 151.5 3_545
C22 H22A O83 0.99 2.64 3.520(16) 148.7 3_545
C22 H22A O87 0.99 2.66 3.64(3) 170.9 3_545
C241 H24A O88 0.98 2.64 3.35(3) 128.7 3_545
C43 H43 O71 0.95 2.56 3.325(12) 138.2 .
C50 H50B O82 0.99 2.45 3.408(13) 162.6 2_564
C50 H50B O86 0.99 2.21 3.17(2) 162.8 2_564
O1 H1 O73 0.85 1.81 2.626(10) 159 .
O91 H91 O1 0.90 1.70 2.587(17) 170 .

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.088

