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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2079487'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Br4 Cu2 N4 O8'
_chemical_formula_sum            'C38 H36 Br4 Cu2 N4 O8'
_chemical_formula_weight         1123.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
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                   9.5880(13)
_cell_length_b                   18.991(3)
_cell_length_c                   21.486(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.693(5)
_cell_angle_gamma                90
_cell_volume                     3885.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.759
_cell_measurement_theta_min      1.909
_shelx_estimated_absorpt_T_max   0.409
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    5.266
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.6075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.409
_exptl_transmission_factor_min   0.239
_diffrn_reflns_av_R_equivalents  0.1873
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.759
_diffrn_reflns_theta_max         22.759
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1368
_reflns_number_total             2643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C10(H10), C15(H15)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20578(13) 0.72414(7) 0.37348(6) 0.0504(5) Uani 1 1 d . . . . .
Br1 Br 0.81106(13) 0.49429(7) 0.47729(7) 0.0742(5) Uani 1 1 d . . . . .
Br2 Br 0.49379(16) 0.84989(9) 0.09936(7) 0.0973(6) Uani 1 1 d . . . . .
O1 O 0.3007(7) 0.6806(3) 0.4471(3) 0.0512(19) Uani 1 1 d . . . . .
O2 O 0.1477(7) 0.7927(4) 0.3098(3) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.4936(8) 0.8542(4) 0.6398(4) 0.069(2) Uani 1 1 d . . . . .
N2 N 0.4211(8) 0.7315(4) 0.5688(4) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.384063 0.747040 0.526633 0.055 Uiso 1 1 calc R . . . .
N1 N 0.3054(9) 0.6657(4) 0.3183(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.5808(10) 0.5647(6) 0.4070(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.614233 0.544193 0.372359 0.057 Uiso 1 1 calc R . . . .
C9 C 0.2843(11) 0.7511(6) 0.2309(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.4639(11) 0.6084(6) 0.3987(5) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.4811(11) 0.6232(6) 0.5112(5) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.2588(12) 0.6756(5) 0.2513(5) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.159461 0.664791 0.243083 0.068 Uiso 1 1 calc R . . . .
H8B H 0.309288 0.643302 0.227065 0.068 Uiso 1 1 calc R . . . .
C14 C 0.2231(12) 0.8054(6) 0.2626(5) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.6474(10) 0.5514(5) 0.4659(6) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.4127(11) 0.6384(5) 0.4513(5) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.5988(11) 0.5808(5) 0.5171(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.645819 0.572091 0.556650 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3825(11) 0.8353(8) 0.1655(5) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.4192(11) 0.6527(5) 0.5662(5) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.470720 0.634362 0.604267 0.062 Uiso 1 1 calc R . . . .
H16B H 0.322790 0.636618 0.564746 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2426(12) 0.8756(6) 0.2435(5) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.4010(11) 0.6202(6) 0.3361(5) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.432225 0.592148 0.305026 0.064 Uiso 1 1 calc R . . . .
C12 C 0.3226(13) 0.8886(7) 0.1948(6) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.335145 0.934709 0.182071 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3632(11) 0.7666(7) 0.1840(5) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.404910 0.730216 0.163845 0.068 Uiso 1 1 calc R . . . .
O3 O 0.1965(11) 0.9945(5) 0.2620(5) 0.109(4) Uani 1 1 d . . . . .
C17 C 0.5634(11) 0.7599(6) 0.5793(6) 0.071(4) Uani 1 1 d . . . . .
H17A H 0.614062 0.746892 0.544523 0.085 Uiso 1 1 calc R . . . .
H17B H 0.612000 0.739414 0.617134 0.085 Uiso 1 1 calc R . . . .
C19 C 0.4781(14) 0.9277(6) 0.6491(6) 0.084(4) Uani 1 1 d . . . . .
H19A H 0.421747 0.947549 0.613537 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.568861 0.949627 0.653883 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.433074 0.935466 0.686129 0.127 Uiso 1 1 calc GR . . . .
C18 C 0.5629(13) 0.8372(7) 0.5855(6) 0.072(4) Uani 1 1 d . . . . .
H18A H 0.658411 0.855012 0.590730 0.087 Uiso 1 1 calc R . . . .
H18B H 0.513221 0.858403 0.548257 0.087 Uiso 1 1 calc R . . . .
C15 C 0.1859(15) 0.9332(8) 0.2742(6) 0.088(4) Uani 1 1 d . . . . .
H15 H 0.135202 0.922357 0.307318 0.106 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.918(7) . ?
Cu1 O2 1.924(7) . ?
Cu1 O4 2.413(8) 7_566 ?
Cu1 N2 2.019(8) 7_566 ?
Cu1 N1 1.952(8) . ?
Br1 C4 1.900(9) . ?
Br2 C11 1.895(11) . ?
O1 C1 1.335(11) . ?
O2 C14 1.334(13) . ?
O4 C19 1.421(12) . ?
O4 C18 1.444(14) . ?
N2 H2 0.9800 . ?
N2 C16 1.499(12) . ?
N2 C17 1.459(12) . ?
N1 C8 1.469(12) . ?
N1 C7 1.285(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(13) . ?
C3 C4 1.371(13) . ?
C9 C8 1.527(14) . ?
C9 C14 1.402(15) . ?
C9 C10 1.362(14) . ?
C2 C1 1.405(14) . ?
C2 C7 1.426(14) . ?
C6 C1 1.404(13) . ?
C6 C5 1.381(13) . ?
C6 C16 1.491(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 C13 1.413(15) . ?
C4 C5 1.363(14) . ?
C5 H5 0.9300 . ?
C11 C12 1.354(16) . ?
C11 C10 1.382(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 C12 1.389(16) . ?
C13 C15 1.419(16) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
O3 C15 1.201(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.474(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 161.6(3) . . ?
O1 Cu1 O4 97.2(3) . 7_566 ?
O1 Cu1 N2 86.3(3) . 7_566 ?
O1 Cu1 N1 92.1(3) . . ?
O2 Cu1 O4 100.0(3) . 7_566 ?
O2 Cu1 N2 90.5(3) . 7_566 ?
O2 Cu1 N1 94.3(3) . . ?
N2 Cu1 O4 78.7(3) 7_566 7_566 ?
N1 Cu1 O4 90.9(3) . 7_566 ?
N1 Cu1 N2 169.1(3) . 7_566 ?
C1 O1 Cu1 128.0(6) . . ?
C14 O2 Cu1 121.7(6) . . ?
C19 O4 Cu1 121.8(7) . 7_566 ?
C19 O4 C18 113.5(10) . . ?
C18 O4 Cu1 101.5(6) . 7_566 ?
Cu1 N2 H2 105.3 7_566 . ?
C16 N2 Cu1 115.7(7) . 7_566 ?
C16 N2 H2 105.3 . . ?
C17 N2 Cu1 111.8(7) . 7_566 ?
C17 N2 H2 105.3 . . ?
C17 N2 C16 112.5(8) . . ?
C8 N1 Cu1 114.1(7) . . ?
C7 N1 Cu1 125.8(7) . . ?
C7 N1 C8 120.1(9) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(10) . . ?
C14 C9 C8 117.5(11) . . ?
C10 C9 C8 122.5(11) . . ?
C10 C9 C14 120.0(11) . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 C7 117.5(11) . . ?
C1 C2 C7 123.1(10) . . ?
C1 C6 C16 117.5(9) . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 C16 122.9(9) . . ?
N1 C8 C9 111.1(8) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O2 C14 C9 122.0(10) . . ?
O2 C14 C13 119.6(11) . . ?
C9 C14 C13 118.4(11) . . ?
C3 C4 Br1 120.8(9) . . ?
C5 C4 Br1 119.0(8) . . ?
C5 C4 C3 120.2(9) . . ?
O1 C1 C2 122.9(9) . . ?
O1 C1 C6 118.1(10) . . ?
C6 C1 C2 119.0(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(10) . . ?
C4 C5 H5 119.4 . . ?
C12 C11 Br2 123.1(10) . . ?
C12 C11 C10 119.6(11) . . ?
C10 C11 Br2 117.3(11) . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C6 C16 N2 113.6(9) . . ?
C6 C16 H16A 108.8 . . ?
C6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C14 C13 C15 121.4(13) . . ?
C12 C13 C14 119.3(12) . . ?
C12 C13 C15 119.3(12) . . ?
N1 C7 C2 126.5(11) . . ?
N1 C7 H7 116.8 . . ?
C2 C7 H7 116.8 . . ?
C11 C12 C13 121.2(12) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C9 C10 C11 121.4(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N2 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
N2 C17 C18 111.7(10) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C18 C17 107.5(11) . . ?
O4 C18 H18A 110.2 . . ?
O4 C18 H18B 110.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C13 C15 H15 116.6 . . ?
O3 C15 C13 126.8(15) . . ?
O3 C15 H15 116.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 -12.4(14) . . . . ?
Cu1 O1 C1 C6 168.1(7) . . . . ?
Cu1 O2 C14 C9 42.2(12) . . . . ?
Cu1 O2 C14 C13 -137.9(8) . . . . ?
Cu1 O4 C18 C17 -43.8(10) 7_566 . . . ?
Cu1 N2 C16 C6 163.8(6) 7_566 . . . ?
Cu1 N2 C17 C18 -44.5(12) 7_566 . . . ?
Cu1 N1 C8 C9 62.0(10) . . . . ?
Cu1 N1 C7 C2 -7.1(15) . . . . ?
Br1 C4 C5 C6 179.4(8) . . . . ?
Br2 C11 C12 C13 -179.5(8) . . . . ?
Br2 C11 C10 C9 -179.7(8) . . . . ?
O2 C14 C13 C12 179.3(9) . . . . ?
O2 C14 C13 C15 1.3(16) . . . . ?
N2 C17 C18 O4 62.1(13) . . . . ?
C3 C2 C1 O1 -179.7(9) . . . . ?
C3 C2 C1 C6 -0.2(15) . . . . ?
C3 C2 C7 N1 -170.0(10) . . . . ?
C3 C4 C5 C6 1.1(16) . . . . ?
C9 C14 C13 C12 -0.8(15) . . . . ?
C9 C14 C13 C15 -178.8(10) . . . . ?
C2 C3 C4 Br1 -177.8(7) . . . . ?
C2 C3 C4 C5 0.4(16) . . . . ?
C8 N1 C7 C2 175.1(10) . . . . ?
C8 C9 C14 O2 1.4(14) . . . . ?
C8 C9 C14 C13 -178.5(9) . . . . ?
C8 C9 C10 C11 178.8(9) . . . . ?
C14 C9 C8 N1 -56.9(12) . . . . ?
C14 C9 C10 C11 -1.4(15) . . . . ?
C14 C13 C12 C11 -0.3(17) . . . . ?
C14 C13 C15 O3 179.7(13) . . . . ?
C4 C3 C2 C1 -0.9(15) . . . . ?
C4 C3 C2 C7 179.5(10) . . . . ?
C1 C2 C7 N1 10.4(17) . . . . ?
C1 C6 C5 C4 -2.2(16) . . . . ?
C1 C6 C16 N2 -64.3(12) . . . . ?
C5 C6 C1 O1 -178.8(9) . . . . ?
C5 C6 C1 C2 1.7(15) . . . . ?
C5 C6 C16 N2 117.5(11) . . . . ?
C16 N2 C17 C18 -176.7(10) . . . . ?
C16 C6 C1 O1 2.9(14) . . . . ?
C16 C6 C1 C2 -176.6(9) . . . . ?
C16 C6 C5 C4 176.0(10) . . . . ?
C7 N1 C8 C9 -120.0(10) . . . . ?
C7 C2 C1 O1 0.0(16) . . . . ?
C7 C2 C1 C6 179.5(10) . . . . ?
C12 C11 C10 C9 0.3(16) . . . . ?
C12 C13 C15 O3 2(2) . . . . ?
C10 C9 C8 N1 123.0(11) . . . . ?
C10 C9 C14 O2 -178.5(9) . . . . ?
C10 C9 C14 C13 1.6(15) . . . . ?
C10 C11 C12 C13 0.5(17) . . . . ?
C17 N2 C16 C6 -66.0(11) . . . . ?
C19 O4 C18 C17 -176.3(10) . . . . ?
C15 C13 C12 C11 177.8(11) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was poorly diffracting at higher Bragg
angles and the problem could not be resolved even after collecting fresh
data set on variuos crystals.
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the data quality was poor.The situation did not improve even after
recrystallisation and fresh data collection.
;
_vrf_PLAT341_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01624 Ang.  
RESPONSE: This was due to the poor data quality.
;
# end Validation Reply Form

####################################################################### 
# 
# 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 2079486'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Br2 Cu2 N2 O8, 2(Cl O4), 1.5(H2 O)'
_chemical_formula_sum            'C28 H41 Br2 Cl2 Cu2 N2 O17.50'
_chemical_formula_weight         1043.43

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'
Br Br -0.2901 2.4595 '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'
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           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                   11.1007(10)
_cell_length_b                   18.4273(16)
_cell_length_c                   18.8427(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.913(3)
_cell_angle_gamma                90
_cell_volume                     3853.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS Bruker AXS Inc., Madison, Wisconsin, USA
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36232
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         25.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6979
_reflns_number_gt                3830
_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_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.8'
_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)+(0.0551P)²+7.3860P] 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         6979
_refine_ls_number_parameters     523
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_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 0.79193(7) 0.56743(4) 0.71136(4) 0.0481(2) Uani 1 1 d . . . . .
Cu2 Cu 0.66786(7) 0.43839(4) 0.77269(4) 0.0500(2) Uani 1 1 d . . . . .
Br1 Br 0.64379(10) 0.36786(6) 0.38864(5) 0.0986(4) Uani 1 1 d . . . . .
Br2 Br 0.92522(11) 0.60306(6) 1.09385(5) 0.1074(4) Uani 1 1 d . . . . .
N1 N 0.8107(5) 0.6052(3) 0.6127(3) 0.0533(15) Uani 1 1 d . . . . .
N2 N 0.6392(5) 0.4045(3) 0.8710(3) 0.0581(16) Uani 1 1 d . . . . .
O1 O 0.6856(4) 0.4869(2) 0.6831(2) 0.0498(11) Uani 1 1 d . . . . .
O2 O 0.6127(5) 0.3481(3) 0.7254(3) 0.0670(14) Uani 1 1 d . . . . .
O3 O 0.9675(5) 0.5070(3) 0.6790(3) 0.0749(15) Uani 1 1 d . . . . .
O4 O 0.6746(5) 0.6672(3) 0.7111(3) 0.0746(15) Uani 1 1 d . . . . .
O5 O 0.7483(4) 0.5283(2) 0.8016(2) 0.0493(11) Uani 1 1 d . . . . .
O6 O 0.9111(4) 0.6336(2) 0.7569(2) 0.0593(13) Uani 1 1 d . . . . .
O7 O 0.8397(5) 0.3593(3) 0.7928(3) 0.0701(14) Uani 1 1 d . . . . .
O8 O 0.4703(5) 0.4549(4) 0.7816(4) 0.0944(19) Uani 1 1 d . . . . .
C1 C 0.6458(7) 0.4065(5) 0.4816(4) 0.067(2) Uani 1 1 d . . . . .
C2 C 0.6225(7) 0.3623(4) 0.5371(4) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.599526 0.314470 0.529150 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6331(6) 0.3886(4) 0.6061(4) 0.0560(19) Uani 1 1 d . . . . .
C4 C 0.6682(6) 0.4600(4) 0.6187(4) 0.0496(17) Uani 1 1 d . . . . .
C5 C 0.6831(6) 0.5058(4) 0.5602(4) 0.0515(18) Uani 1 1 d . . . . .
C6 C 0.6748(7) 0.4777(4) 0.4918(4) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.689046 0.507432 0.452986 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6041(7) 0.3391(4) 0.6613(4) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.574875 0.294152 0.646659 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7024(7) 0.5850(4) 0.5694(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.631858 0.605561 0.591570 0.071 Uiso 1 1 calc R U . . .
H8B H 0.709183 0.607011 0.522879 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9214(8) 0.5769(6) 0.5798(5) 0.112(3) Uani 1 1 d . . . . .
H9A H 0.899013 0.536711 0.549112 0.134 Uiso 1 1 calc R U . . .
H9B H 0.954407 0.614699 0.550069 0.134 Uiso 1 1 calc R U . . .
C10 C 1.0113(9) 0.5535(6) 0.6261(5) 0.112(3) Uani 1 1 d . . . . .
H10A H 1.049010 0.595271 0.648461 0.134 Uiso 1 1 calc R U . . .
H10B H 1.072467 0.528178 0.599401 0.134 Uiso 1 1 calc R U . . .
C11 C 0.8152(8) 0.6852(4) 0.6188(4) 0.076(2) Uani 1 1 d . . . . .
H11A H 0.820088 0.706237 0.571728 0.092 Uiso 1 1 calc R U . . .
H11B H 0.887121 0.699113 0.645345 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7060(9) 0.7145(4) 0.6553(5) 0.084(3) Uani 1 1 d . . . . .
H12A H 0.723228 0.762471 0.674113 0.101 Uiso 1 1 calc R U . . .
H12B H 0.639398 0.718534 0.621578 0.101 Uiso 1 1 calc R U . . .
C13 C 1.0610(9) 0.4942(5) 0.7302(6) 0.118(4) Uani 1 1 d . . . . .
H13A H 1.106201 0.538037 0.737621 0.177 Uiso 1 1 calc R U . . .
H13B H 1.113461 0.456802 0.713353 0.177 Uiso 1 1 calc R U . . .
H13C H 1.026178 0.479215 0.774163 0.177 Uiso 1 1 calc R U . . .
C14 C 0.5830(8) 0.6906(5) 0.7556(5) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.565158 0.653145 0.789217 0.137 Uiso 1 1 calc R U . . .
H14B H 0.512126 0.701376 0.727718 0.137 Uiso 1 1 calc R U . . .
H14C H 0.608841 0.733505 0.780482 0.137 Uiso 1 1 calc R U . . .
C15 C 0.8711(8) 0.5811(4) 1.0011(4) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.9208(7) 0.6139(4) 0.9453(4) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.982296 0.647551 0.952212 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8797(6) 0.5974(4) 0.8763(4) 0.0516(17) Uani 1 1 d . . . . .
C18 C 0.7884(6) 0.5465(3) 0.8657(4) 0.0495(17) Uani 1 1 d . . . . .
C19 C 0.7357(7) 0.5148(4) 0.9255(4) 0.0561(19) Uani 1 1 d . . . . .
C20 C 0.7796(7) 0.5313(4) 0.9919(4) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.747194 0.508608 1.031270 0.080 Uiso 1 1 calc R U . . .
C21 C 0.9329(6) 0.6380(4) 0.8210(4) 0.0595(19) Uani 1 1 d . . . . .
H21 H 0.990877 0.671850 0.834762 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6249(7) 0.4692(4) 0.9180(4) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.559986 0.499120 0.899151 0.081 Uiso 1 1 calc R U . . .
H22B H 0.601630 0.452828 0.964766 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7350(8) 0.3569(4) 0.8989(4) 0.077(2) Uani 1 1 d . . . . .
H23A H 0.701682 0.325548 0.935028 0.092 Uiso 1 1 calc R U . . .
H23B H 0.796989 0.386512 0.921384 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7908(8) 0.3112(4) 0.8431(4) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.853720 0.280860 0.863716 0.088 Uiso 1 1 calc R U . . .
H24B H 0.730733 0.280108 0.820818 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5227(9) 0.3655(5) 0.8697(5) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.500966 0.352358 0.917636 0.105 Uiso 1 1 calc R U . . .
H25B H 0.530315 0.321149 0.842291 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4259(9) 0.4123(6) 0.8372(7) 0.115(4) Uani 1 1 d . . . . .
H26A H 0.361039 0.381809 0.819261 0.138 Uiso 1 1 calc R U . . .
H26B H 0.393230 0.443817 0.873395 0.138 Uiso 1 1 calc R U . . .
C27 C 0.9013(9) 0.3216(5) 0.7382(5) 0.099(3) Uani 1 1 d . . . . .
H27A H 0.850022 0.284305 0.718953 0.149 Uiso 1 1 calc R U . . .
H27B H 0.973412 0.300131 0.757523 0.149 Uiso 1 1 calc R U . . .
H27C H 0.921919 0.355074 0.701230 0.149 Uiso 1 1 calc R U . . .
C28 C 0.3870(10) 0.4913(6) 0.7395(6) 0.140(5) Uani 1 1 d . . . . .
H28A H 0.427620 0.526468 0.710973 0.210 Uiso 1 1 calc R U . . .
H28B H 0.329962 0.515401 0.769180 0.210 Uiso 1 1 calc R U . . .
H28C H 0.345518 0.457251 0.709293 0.210 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7822(3) 0.82638(14) 0.87792(14) 0.0900(7) Uani 1 1 d D . . . .
O10 O 0.8055(7) 0.8123(5) 0.8082(4) 0.183(4) Uani 1 1 d D . . . .
O11 O 0.790(2) 0.7642(7) 0.9178(9) 0.189(10) Uani 0.62(3) 1 d D . P . .
O12 O 0.865(2) 0.8759(13) 0.9040(9) 0.177(12) Uani 0.62(3) 1 d D . P . .
O13 O 0.6688(12) 0.8540(13) 0.8841(8) 0.135(8) Uani 0.62(3) 1 d D . P . .
O11B O 0.862(4) 0.7798(17) 0.9175(12) 0.213(19) Uani 0.38(3) 1 d D U P . .
O12B O 0.814(3) 0.8955(9) 0.8963(12) 0.110(13) Uani 0.38(3) 1 d D . P . .
O13B O 0.669(2) 0.810(2) 0.8967(15) 0.24(3) Uani 0.38(3) 1 d D . P . .
Cl2 Cl 0.2871(2) 0.64163(13) 0.87463(15) 0.0877(7) Uani 1 1 d . . . . .
O14 O 0.2494(11) 0.6959(5) 0.9169(5) 0.200(5) Uani 1 1 d . . . . .
O15 O 0.2998(8) 0.6667(4) 0.8067(4) 0.142(3) Uani 1 1 d . . . . .
O16 O 0.3934(8) 0.6105(6) 0.8981(5) 0.182(4) Uani 1 1 d . . . . .
O17 O 0.2022(8) 0.5876(5) 0.8763(5) 0.168(4) Uani 1 1 d . . . . .
O9 O 0.5743(10) 0.7013(6) 0.9815(5) 0.211(5) Uani 1 1 d . . . . .
H9C H 0.625861 0.730787 0.965129 0.317 Uiso 1 1 d R U . . .
H9D H 0.549533 0.673430 0.948355 0.317 Uiso 1 1 d R U . . .
O18 O 1.0800(16) 0.7115(17) 0.4906(13) 0.130(12) Uani 0.41(2) 1 d . . P A 1
H18A H 1.108792 0.732030 0.456336 0.194 Uiso 0.41(2) 1 d R U P A 1
H18B H 1.009575 0.705830 0.459446 0.194 Uiso 0.41(2) 1 d R U P A 1
O19 O 1.084(5) 0.659(4) 0.456(3) 0.05(2) Uani 0.09(2) 1 d . U P A 2
H19A H 1.020613 0.644613 0.440840 0.081 Uiso 0.09(2) 1 d R U P A 2
H19B H 1.124213 0.692613 0.444940 0.081 Uiso 0.09(2) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.915(4) . ?
Cu1 O1 1.964(4) . ?
Cu1 O6 1.984(5) . ?
Cu1 N1 1.999(5) . ?
Cu1 O4 2.252(5) . ?
Cu1 O3 2.335(5) . ?
Cu1 Cu2 2.9895(11) . ?
Cu2 O1 1.923(4) . ?
Cu2 O5 1.956(4) . ?
Cu2 O2 1.979(5) . ?
Cu2 N2 1.986(6) . ?
Cu2 O8 2.223(6) . ?
Cu2 O7 2.425(5) . ?
Br1 C1 1.891(7) . ?
Br2 C15 1.883(8) . ?
N1 C11 1.478(9) . ?
N1 C9 1.480(10) . ?
N1 C8 1.489(8) . ?
N2 C23 1.469(9) . ?
N2 C25 1.480(9) . ?
N2 C22 1.496(8) . ?
O1 C4 1.323(7) . ?
O2 C7 1.223(8) . ?
O3 C10 1.407(10) . ?
O3 C13 1.426(10) . ?
O4 C14 1.397(9) . ?
O4 C12 1.414(9) . ?
O5 C18 1.324(7) . ?
O6 C21 1.231(8) . ?
O7 C24 1.414(9) . ?
O7 C27 1.425(9) . ?
O8 C28 1.382(11) . ?
O8 C26 1.405(12) . ?
C1 C2 1.353(10) . ?
C1 C6 1.364(10) . ?
C2 C3 1.389(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(9) . ?
C3 C7 1.423(10) . ?
C4 C5 1.400(9) . ?
C5 C6 1.390(9) . ?
C5 C8 1.486(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.384(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.340(10) . ?
C15 C20 1.377(10) . ?
C16 C17 1.403(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(9) . ?
C17 C21 1.420(9) . ?
C18 C19 1.404(9) . ?
C19 C20 1.369(10) . ?
C19 C22 1.494(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.491(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.502(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 O13B 1.342(16) . ?
Cl1 O13 1.365(11) . ?
Cl1 O12B 1.365(15) . ?
Cl1 O10 1.368(6) . ?
Cl1 O11 1.373(11) . ?
Cl1 O12 1.376(12) . ?
Cl1 O11B 1.435(17) . ?
O11 O11B 0.85(4) . ?
O11 O13B 1.63(4) . ?
O12 O12B 0.68(4) . ?
O12 O11B 1.79(3) . ?
O13 O13B 0.85(4) . ?
O13 O12B 1.80(3) . ?
Cl2 O14 1.349(9) . ?
Cl2 O15 1.370(7) . ?
Cl2 O17 1.372(8) . ?
Cl2 O16 1.379(8) . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8503 . ?
O18 H18A 0.8173 . ?
O18 H18B 0.9752 . ?
O19 H19A 0.8000 . ?
O19 H19B 0.7994 . ?

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
O5 Cu1 O1 78.29(17) . . ?
O5 Cu1 O6 91.37(18) . . ?
O1 Cu1 O6 167.20(19) . . ?
O5 Cu1 N1 171.0(2) . . ?
O1 Cu1 N1 94.7(2) . . ?
O6 Cu1 N1 96.3(2) . . ?
O5 Cu1 O4 98.9(2) . . ?
O1 Cu1 O4 105.71(19) . . ?
O6 Cu1 O4 83.1(2) . . ?
N1 Cu1 O4 77.4(2) . . ?
O5 Cu1 O3 106.04(19) . . ?
O1 Cu1 O3 93.97(19) . . ?
O6 Cu1 O3 81.5(2) . . ?
N1 Cu1 O3 79.8(2) . . ?
O4 Cu1 O3 150.9(2) . . ?
O5 Cu1 Cu2 39.94(12) . . ?
O1 Cu1 Cu2 39.23(12) . . ?
O6 Cu1 Cu2 129.05(14) . . ?
N1 Cu1 Cu2 133.79(16) . . ?
O4 Cu1 Cu2 112.34(15) . . ?
O3 Cu1 Cu2 96.49(14) . . ?
O1 Cu2 O5 78.29(17) . . ?
O1 Cu2 O2 91.80(19) . . ?
O5 Cu2 O2 166.9(2) . . ?
O1 Cu2 N2 170.2(2) . . ?
O5 Cu2 N2 95.0(2) . . ?
O2 Cu2 N2 95.9(2) . . ?
O1 Cu2 O8 96.7(2) . . ?
O5 Cu2 O8 108.1(2) . . ?
O2 Cu2 O8 81.4(2) . . ?
N2 Cu2 O8 78.5(3) . . ?
O1 Cu2 O7 108.98(19) . . ?
O5 Cu2 O7 96.37(18) . . ?
O2 Cu2 O7 78.61(19) . . ?
N2 Cu2 O7 78.6(2) . . ?
O8 Cu2 O7 147.6(2) . . ?
O1 Cu2 Cu1 40.22(12) . . ?
O5 Cu2 Cu1 38.95(12) . . ?
O2 Cu2 Cu1 129.47(15) . . ?
N2 Cu2 Cu1 133.83(16) . . ?
O8 Cu2 Cu1 112.44(18) . . ?
O7 Cu2 Cu1 99.91(13) . . ?
C11 N1 C9 110.9(7) . . ?
C11 N1 C8 108.5(6) . . ?
C9 N1 C8 110.6(6) . . ?
C11 N1 Cu1 106.2(4) . . ?
C9 N1 Cu1 111.5(5) . . ?
C8 N1 Cu1 109.1(4) . . ?
C23 N2 C25 110.1(7) . . ?
C23 N2 C22 110.3(6) . . ?
C25 N2 C22 107.3(6) . . ?
C23 N2 Cu2 113.3(5) . . ?
C25 N2 Cu2 106.8(5) . . ?
C22 N2 Cu2 108.7(4) . . ?
C4 O1 Cu2 128.0(4) . . ?
C4 O1 Cu1 127.6(4) . . ?
Cu2 O1 Cu1 100.56(19) . . ?
C7 O2 Cu2 125.3(5) . . ?
C10 O3 C13 108.9(7) . . ?
C10 O3 Cu1 101.2(5) . . ?
C13 O3 Cu1 120.2(5) . . ?
C14 O4 C12 116.5(6) . . ?
C14 O4 Cu1 132.6(5) . . ?
C12 O4 Cu1 110.9(5) . . ?
C18 O5 Cu1 129.0(4) . . ?
C18 O5 Cu2 127.8(4) . . ?
Cu1 O5 Cu2 101.11(19) . . ?
C21 O6 Cu1 125.7(5) . . ?
C24 O7 C27 111.8(6) . . ?
C24 O7 Cu2 99.9(4) . . ?
C27 O7 Cu2 124.4(5) . . ?
C28 O8 C26 117.3(9) . . ?
C28 O8 Cu2 132.5(7) . . ?
C26 O8 Cu2 109.8(6) . . ?
C2 C1 C6 121.1(7) . . ?
C2 C1 Br1 119.4(6) . . ?
C6 C1 Br1 119.4(6) . . ?
C1 C2 C3 120.0(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 C7 116.4(7) . . ?
C4 C3 C7 123.2(6) . . ?
O1 C4 C3 123.2(6) . . ?
O1 C4 C5 118.6(6) . . ?
C3 C4 C5 118.2(6) . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 C8 118.8(6) . . ?
C4 C5 C8 121.2(6) . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 C3 128.3(7) . . ?
O2 C7 H7 115.8 . . ?
C3 C7 H7 115.8 . . ?
C5 C8 N1 115.0(6) . . ?
C5 C8 H8A 108.5 . . ?
N1 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
N1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 N1 116.3(8) . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
N1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 O3 112.4(9) . . ?
C9 C10 H10A 109.1 . . ?
O3 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
O3 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C12 111.5(6) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O4 C12 C11 109.1(6) . . ?
O4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.9(7) . . ?
C16 C15 Br2 120.1(6) . . ?
C20 C15 Br2 119.0(6) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 C21 124.0(6) . . ?
C16 C17 C21 115.7(7) . . ?
O5 C18 C17 122.3(6) . . ?
O5 C18 C19 119.3(6) . . ?
C17 C18 C19 118.4(6) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 C22 119.4(7) . . ?
C18 C19 C22 120.7(6) . . ?
C19 C20 C15 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O6 C21 C17 127.5(7) . . ?
O6 C21 H21 116.2 . . ?
C17 C21 H21 116.2 . . ?
C19 C22 N2 114.1(6) . . ?
C19 C22 H22A 108.7 . . ?
N2 C22 H22A 108.7 . . ?
C19 C22 H22B 108.7 . . ?
N2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N2 C23 C24 113.1(6) . . ?
N2 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O7 C24 C23 106.7(6) . . ?
O7 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O7 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N2 C25 C26 110.3(7) . . ?
N2 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N2 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O8 C26 C25 111.5(8) . . ?
O8 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O8 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13B Cl1 O13 36.5(16) . . ?
O13B Cl1 O12B 112.6(11) . . ?
O13 Cl1 O12B 82.3(13) . . ?
O13B Cl1 O10 113.7(11) . . ?
O13 Cl1 O10 110.0(7) . . ?
O12B Cl1 O10 111.6(10) . . ?
O13B Cl1 O11 73.7(16) . . ?
O13 Cl1 O11 108.5(8) . . ?
O12B Cl1 O11 128.8(14) . . ?
O10 Cl1 O11 110.8(7) . . ?
O13B Cl1 O12 132.4(14) . . ?
O13 Cl1 O12 109.3(9) . . ?
O12B Cl1 O12 28.8(15) . . ?
O10 Cl1 O12 109.5(8) . . ?
O11 Cl1 O12 108.7(9) . . ?
O13B Cl1 O11B 107.4(11) . . ?
O13 Cl1 O11B 137.9(15) . . ?
O12B Cl1 O11B 105.8(11) . . ?
O10 Cl1 O11B 105.1(11) . . ?
O11 Cl1 O11B 35.0(15) . . ?
O12 Cl1 O11B 79.0(16) . . ?
O11B O11 Cl1 76.5(16) . . ?
O11B O11 O13B 126(2) . . ?
Cl1 O11 O13B 52.3(9) . . ?
O12B O12 Cl1 75(2) . . ?
O12B O12 O11B 123(3) . . ?
Cl1 O12 O11B 51.9(9) . . ?
O13B O13 Cl1 70.3(17) . . ?
O13B O13 O12B 112(2) . . ?
Cl1 O13 O12B 48.9(8) . . ?
O11 O11B Cl1 68.5(15) . . ?
O11 O11B O12 111(2) . . ?
Cl1 O11B O12 49.0(9) . . ?
O12 O12B Cl1 76.5(19) . . ?
O12 O12B O13 122(3) . . ?
Cl1 O12B O13 48.9(8) . . ?
O13 O13B Cl1 73.2(14) . . ?
O13 O13B O11 125(2) . . ?
Cl1 O13B O11 54.0(11) . . ?
O14 Cl2 O15 109.8(6) . . ?
O14 Cl2 O17 107.8(7) . . ?
O15 Cl2 O17 110.3(6) . . ?
O14 Cl2 O16 113.0(7) . . ?
O15 Cl2 O16 109.9(6) . . ?
O17 Cl2 O16 106.0(6) . . ?
H9C O9 H9D 109.4 . . ?
H18A O18 H18B 84.0 . . ?
H19A O19 H19B 130.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.7(12) . . . . ?
Br1 C1 C2 C3 174.9(6) . . . . ?
C1 C2 C3 C4 -0.4(12) . . . . ?
C1 C2 C3 C7 178.5(7) . . . . ?
Cu2 O1 C4 C3 -0.3(9) . . . . ?
Cu1 O1 C4 C3 153.2(5) . . . . ?
Cu2 O1 C4 C5 178.2(4) . . . . ?
Cu1 O1 C4 C5 -28.3(9) . . . . ?
C2 C3 C4 O1 -176.5(7) . . . . ?
C7 C3 C4 O1 4.7(11) . . . . ?
C2 C3 C4 C5 5.0(10) . . . . ?
C7 C3 C4 C5 -173.9(7) . . . . ?
O1 C4 C5 C6 174.9(6) . . . . ?
C3 C4 C5 C6 -6.5(10) . . . . ?
O1 C4 C5 C8 -7.8(10) . . . . ?
C3 C4 C5 C8 170.8(6) . . . . ?
C2 C1 C6 C5 1.2(12) . . . . ?
Br1 C1 C6 C5 -176.4(5) . . . . ?
C4 C5 C6 C1 3.5(11) . . . . ?
C8 C5 C6 C1 -173.8(7) . . . . ?
Cu2 O2 C7 C3 1.6(12) . . . . ?
C2 C3 C7 O2 175.6(8) . . . . ?
C4 C3 C7 O2 -5.5(13) . . . . ?
C6 C5 C8 N1 -123.5(7) . . . . ?
C4 C5 C8 N1 59.3(9) . . . . ?
C11 N1 C8 C5 -178.3(6) . . . . ?
C9 N1 C8 C5 59.9(8) . . . . ?
Cu1 N1 C8 C5 -63.0(7) . . . . ?
C11 N1 C9 C10 95.6(11) . . . . ?
C8 N1 C9 C10 -144.0(10) . . . . ?
Cu1 N1 C9 C10 -22.5(12) . . . . ?
N1 C9 C10 O3 48.5(14) . . . . ?
C13 O3 C10 C9 -171.3(9) . . . . ?
Cu1 O3 C10 C9 -43.7(10) . . . . ?
C9 N1 C11 C12 -177.3(7) . . . . ?
C8 N1 C11 C12 61.1(8) . . . . ?
Cu1 N1 C11 C12 -56.0(7) . . . . ?
C14 O4 C12 C11 173.1(7) . . . . ?
Cu1 O4 C12 C11 -5.1(8) . . . . ?
N1 C11 C12 O4 38.6(9) . . . . ?
C20 C15 C16 C17 -0.2(12) . . . . ?
Br2 C15 C16 C17 -179.8(6) . . . . ?
C15 C16 C17 C18 -0.7(11) . . . . ?
C15 C16 C17 C21 176.4(7) . . . . ?
Cu1 O5 C18 C17 -4.2(9) . . . . ?
Cu2 O5 C18 C17 156.2(5) . . . . ?
Cu1 O5 C18 C19 174.3(5) . . . . ?
Cu2 O5 C18 C19 -25.3(9) . . . . ?
C16 C17 C18 O5 -178.8(6) . . . . ?
C21 C17 C18 O5 4.3(11) . . . . ?
C16 C17 C18 C19 2.7(10) . . . . ?
C21 C17 C18 C19 -174.2(6) . . . . ?
O5 C18 C19 C20 177.6(6) . . . . ?
C17 C18 C19 C20 -3.8(10) . . . . ?
O5 C18 C19 C22 -8.4(10) . . . . ?
C17 C18 C19 C22 170.1(6) . . . . ?
C18 C19 C20 C15 3.1(11) . . . . ?
C22 C19 C20 C15 -171.0(7) . . . . ?
C16 C15 C20 C19 -1.0(12) . . . . ?
Br2 C15 C20 C19 178.6(6) . . . . ?
Cu1 O6 C21 C17 0.4(11) . . . . ?
C18 C17 C21 O6 -2.5(12) . . . . ?
C16 C17 C21 O6 -179.5(7) . . . . ?
C20 C19 C22 N2 -126.9(7) . . . . ?
C18 C19 C22 N2 59.1(9) . . . . ?
C23 N2 C22 C19 59.8(8) . . . . ?
C25 N2 C22 C19 179.8(7) . . . . ?
Cu2 N2 C22 C19 -65.0(7) . . . . ?
C25 N2 C23 C24 86.8(8) . . . . ?
C22 N2 C23 C24 -155.0(6) . . . . ?
Cu2 N2 C23 C24 -32.8(8) . . . . ?
C27 O7 C24 C23 177.1(7) . . . . ?
Cu2 O7 C24 C23 -49.4(6) . . . . ?
N2 C23 C24 O7 59.7(9) . . . . ?
C23 N2 C25 C26 -176.7(7) . . . . ?
C22 N2 C25 C26 63.2(9) . . . . ?
Cu2 N2 C25 C26 -53.2(8) . . . . ?
C28 O8 C26 C25 169.5(8) . . . . ?
Cu2 O8 C26 C25 -4.1(9) . . . . ?
N2 C25 C26 O8 36.3(10) . . . . ?
O13B Cl1 O11 O11B -164(3) . . . . ?
O13 Cl1 O11 O11B -152(2) . . . . ?
O12B Cl1 O11 O11B -57(3) . . . . ?
O10 Cl1 O11 O11B 87(2) . . . . ?
O12 Cl1 O11 O11B -34(3) . . . . ?
O13 Cl1 O11 O13B 11.2(16) . . . . ?
O12B Cl1 O11 O13B 106.1(14) . . . . ?
O10 Cl1 O11 O13B -109.6(11) . . . . ?
O12 Cl1 O11 O13B 129.9(15) . . . . ?
O11B Cl1 O11 O13B 164(3) . . . . ?
O13B Cl1 O12 O12B -54(4) . . . . ?
O13 Cl1 O12 O12B -21(3) . . . . ?
O10 Cl1 O12 O12B 100(3) . . . . ?
O11 Cl1 O12 O12B -139(3) . . . . ?
O11B Cl1 O12 O12B -158(3) . . . . ?
O13B Cl1 O12 O11B 103.6(16) . . . . ?
O13 Cl1 O12 O11B 137.1(14) . . . . ?
O12B Cl1 O12 O11B 158(3) . . . . ?
O10 Cl1 O12 O11B -102.3(12) . . . . ?
O11 Cl1 O12 O11B 18.9(16) . . . . ?
O12B Cl1 O13 O13B -147(2) . . . . ?
O10 Cl1 O13 O13B 103(2) . . . . ?
O11 Cl1 O13 O13B -18(3) . . . . ?
O12 Cl1 O13 O13B -137(2) . . . . ?
O11B Cl1 O13 O13B -42(3) . . . . ?
O13B Cl1 O13 O12B 147(2) . . . . ?
O10 Cl1 O13 O12B -110.2(10) . . . . ?
O11 Cl1 O13 O12B 128.4(14) . . . . ?
O12 Cl1 O13 O12B 10.0(16) . . . . ?
O11B Cl1 O13 O12B 105.0(16) . . . . ?
O13B O11 O11B Cl1 -16(2) . . . . ?
Cl1 O11 O11B O12 25.6(15) . . . . ?
O13B O11 O11B O12 9(4) . . . . ?
O13B Cl1 O11B O11 16(3) . . . . ?
O13 Cl1 O11B O11 41(3) . . . . ?
O12B Cl1 O11B O11 137(2) . . . . ?
O10 Cl1 O11B O11 -105(2) . . . . ?
O12 Cl1 O11B O11 148(2) . . . . ?
O13B Cl1 O11B O12 -131.2(15) . . . . ?
O13 Cl1 O11B O12 -106.7(17) . . . . ?
O12B Cl1 O11B O12 -10.8(16) . . . . ?
O10 Cl1 O11B O12 107.5(8) . . . . ?
O11 Cl1 O11B O12 -148(2) . . . . ?
O12B O12 O11B O11 -7(5) . . . . ?
Cl1 O12 O11B O11 -32(2) . . . . ?
O12B O12 O11B Cl1 25(3) . . . . ?
O11B O12 O12B Cl1 -20(3) . . . . ?
Cl1 O12 O12B O13 18(2) . . . . ?
O11B O12 O12B O13 -3(5) . . . . ?
O13B Cl1 O12B O12 139(3) . . . . ?
O13 Cl1 O12B O12 160(3) . . . . ?
O10 Cl1 O12B O12 -91(3) . . . . ?
O11 Cl1 O12B O12 53(3) . . . . ?
O11B Cl1 O12B O12 22(3) . . . . ?
O13B Cl1 O12B O13 -20.7(18) . . . . ?
O10 Cl1 O12B O13 108.5(8) . . . . ?
O11 Cl1 O12B O13 -107.5(12) . . . . ?
O12 Cl1 O12B O13 -160(3) . . . . ?
O11B Cl1 O12B O13 -137.7(15) . . . . ?
O13B O13 O12B O12 11(5) . . . . ?
Cl1 O13 O12B O12 -23(3) . . . . ?
O13B O13 O12B Cl1 34(2) . . . . ?
O12B O13 O13B Cl1 -26.4(16) . . . . ?
Cl1 O13 O13B O11 18(2) . . . . ?
O12B O13 O13B O11 -9(4) . . . . ?
O12B Cl1 O13B O13 36(3) . . . . ?
O10 Cl1 O13B O13 -92(2) . . . . ?
O11 Cl1 O13B O13 162(2) . . . . ?
O12 Cl1 O13B O13 61(3) . . . . ?
O11B Cl1 O13B O13 152(2) . . . . ?
O13 Cl1 O13B O11 -162(2) . . . . ?
O12B Cl1 O13B O11 -125.8(16) . . . . ?
O10 Cl1 O13B O11 106.1(10) . . . . ?
O12 Cl1 O13B O11 -100.7(17) . . . . ?
O11B Cl1 O13B O11 -9.8(16) . . . . ?
O11B O11 O13B O13 -1(5) . . . . ?
Cl1 O11 O13B O13 -21(3) . . . . ?
O11B O11 O13B Cl1 20(3) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.086



