# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1285_a
_database_code_depnum_ccdc_archive 'CCDC 1985886'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-12-07 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         'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_sum            'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_weight         1685.09

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.5466(3)
_cell_length_b                   17.6942(6)
_cell_length_c                   20.2248(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.200(2)
_cell_angle_gamma                90
_cell_volume                     3351.30(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.97

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   0.792
_exptl_transmission_factor_max   0.924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52896
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8321
_reflns_number_gt                6429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1057P)²+3.6770P] 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         8321
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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 0.20233(4) 0.70411(2) 0.47575(2) 0.03222(14) Uani 1 1 d . . . . .
Cu2 Cu 0.31098(5) 0.67193(2) 0.34628(2) 0.03547(14) Uani 1 1 d . . . . .
Cl1 Cl 0.25388(12) 0.51751(6) 0.71030(6) 0.0532(3) Uani 1 1 d . . . . .
O3 O 0.3927(3) 0.66823(15) 0.51519(15) 0.0435(6) Uani 1 1 d . . . . .
O5 O 0.7335(3) 0.43154(15) 0.63184(14) 0.0439(6) Uani 1 1 d . . . . .
O4 O 0.4746(3) 0.67535(18) 0.41990(15) 0.0508(7) Uani 1 1 d . . . . .
O2 O 0.1276(4) 0.69172(19) 0.57416(16) 0.0535(7) Uani 1 1 d . . . . .
H2 H 0.147131 0.649225 0.589380 0.080 Uiso 1 1 calc R U . . .
O6 O 0.8565(3) 0.39639(15) 0.55404(16) 0.0488(7) Uani 1 1 d . . . . .
N1 N 0.0210(3) 0.74949(16) 0.42578(15) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.1291(3) 0.68503(19) 0.27900(16) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.2526(3) 0.81317(17) 0.49079(16) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.3198(3) 0.78395(19) 0.33139(17) 0.0404(7) Uani 1 1 d . . . . .
C23 C 0.6444(4) 0.6081(2) 0.59005(18) 0.0373(8) Uani 1 1 d . . . . .
H23A H 0.614888 0.649810 0.615326 0.045 Uiso 1 1 calc R U . . .
H23B H 0.580678 0.565908 0.592333 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6346(3) 0.63179(19) 0.51620(17) 0.0317(7) Uani 1 1 d . . . . .
H22 H 0.701713 0.673683 0.516007 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8601(3) 0.52605(18) 0.58071(17) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.963406 0.526398 0.597806 0.037 Uiso 1 1 calc R U . . .
O10 O 0.1989(5) 0.4532(2) 0.6740(2) 0.0848(13) Uani 1 1 d . . . . .
C28 C 0.8104(4) 0.44579(19) 0.58931(18) 0.0343(7) Uani 1 1 d . . . . .
C27 C 0.6845(4) 0.5672(2) 0.47656(17) 0.0351(7) Uani 1 1 d . . . . .
H27A H 0.624161 0.523398 0.478002 0.042 Uiso 1 1 calc R U . . .
H27B H 0.676431 0.582109 0.429813 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7972(4) 0.5854(2) 0.62110(18) 0.0367(7) Uani 1 1 d . . . . .
H24A H 0.799104 0.565987 0.666117 0.044 Uiso 1 1 calc R U . . .
H24B H 0.857126 0.630085 0.625292 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8384(3) 0.5470(2) 0.50603(18) 0.0352(7) Uani 1 1 d . . . . .
H26A H 0.899174 0.589587 0.500754 0.042 Uiso 1 1 calc R U . . .
H26B H 0.867065 0.504718 0.481159 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4530(4) 0.6383(2) 0.27541(19) 0.0755(11) Uani 1 1 d . . . . .
H1 H 0.425461 0.598025 0.257422 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4885(4) 0.65987(19) 0.48178(19) 0.0357(7) Uani 1 1 d . . . . .
C15 C 0.0962(4) 0.7571(2) 0.26000(19) 0.0422(9) Uani 1 1 d . . . . .
C6 C 0.0207(4) 0.8256(2) 0.42300(19) 0.0359(7) Uani 1 1 d . . . . .
C10 C -0.0925(4) 0.7106(2) 0.3929(2) 0.0398(8) Uani 1 1 d . . . . .
H10 H -0.091862 0.658145 0.395346 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0269(5) 0.7746(3) 0.2148(2) 0.0583(12) Uani 1 1 d . . . . .
H14 H -0.047338 0.824387 0.201672 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1489(4) 0.8622(2) 0.46188(19) 0.0369(7) Uani 1 1 d . . . . .
C16 C 0.2034(4) 0.8135(2) 0.2910(2) 0.0419(9) Uani 1 1 d . . . . .
C9 C -0.2098(4) 0.7467(3) 0.3556(2) 0.0515(10) Uani 1 1 d . . . . .
H9 H -0.288785 0.719051 0.334404 0.062 Uiso 1 1 calc R U . . .
C8 C -0.2080(5) 0.8238(3) 0.3503(2) 0.0572(12) Uani 1 1 d . . . . .
H8 H -0.284364 0.848882 0.323652 0.069 Uiso 1 1 calc R U . . .
C7 C -0.0936(4) 0.8642(2) 0.3841(2) 0.0489(10) Uani 1 1 d . . . . .
H7 H -0.092365 0.916619 0.381237 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3746(5) 0.8408(2) 0.5275(2) 0.0474(9) Uani 1 1 d . . . . .
H1A H 0.445598 0.807273 0.547035 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1185(5) 0.7179(4) 0.1896(2) 0.0693(15) Uani 1 1 d . . . . .
H13 H -0.202869 0.728954 0.159546 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1885(6) 0.8905(3) 0.2812(3) 0.0605(13) Uani 1 1 d . . . . .
H17 H 0.107162 0.910529 0.253982 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3974(5) 0.9166(3) 0.5368(3) 0.0597(12) Uani 1 1 d . . . . .
H2A H 0.482934 0.934130 0.562281 0.072 Uiso 1 1 calc R U . . .
C11 C 0.0393(5) 0.6293(3) 0.2533(2) 0.0515(10) Uani 1 1 d . . . . .
H11 H 0.062095 0.579582 0.265997 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4239(5) 0.8301(3) 0.3611(3) 0.0529(10) Uani 1 1 d . . . . .
H20 H 0.503564 0.809827 0.389285 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2922(6) 0.9669(3) 0.5082(3) 0.0657(13) Uani 1 1 d . . . . .
H3 H 0.305660 1.018660 0.514449 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0860(6) 0.6443(4) 0.2086(2) 0.0669(14) Uani 1 1 d . . . . .
H12 H -0.147658 0.605281 0.191444 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1674(5) 0.9393(2) 0.4703(2) 0.0541(11) Uani 1 1 d . . . . .
H4 H 0.095729 0.972385 0.450421 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2979(7) 0.9375(3) 0.3129(3) 0.0739(16) Uani 1 1 d . . . . .
H18 H 0.289512 0.989641 0.307862 0.089 Uiso 1 1 calc R U . . .
O7 O 0.2391(8) 0.5823(3) 0.6721(4) 0.178(4) Uani 1 1 d . . . . .
C19 C 0.4160(7) 0.9073(3) 0.3509(3) 0.0694(14) Uani 1 1 d . . . . .
H19 H 0.491775 0.938237 0.370175 0.083 Uiso 1 1 calc R U . . .
O8 O 0.3888(7) 0.5102(4) 0.7429(5) 0.178(4) Uani 1 1 d . . . . .
O9 O 0.1707(10) 0.5289(4) 0.7583(5) 0.208(5) Uani 1 1 d . . . . .
Cl2 Cl 0.32890(18) 0.65959(7) 0.08904(8) 0.0734(4) Uani 1 1 d . . . . .
O14 O 0.2297(11) 0.6623(5) 0.0248(4) 0.180(3) Uani 1 1 d . . . . .
O15 O 0.2820(13) 0.6124(7) 0.1279(4) 0.254(6) Uani 1 1 d . . . . .
O12 O 0.3944(10) 0.7213(5) 0.1106(8) 0.257(6) Uani 1 1 d . . . . .
O13 O 0.4368(11) 0.6121(6) 0.0762(7) 0.250(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.926(3) 3_666 ?
Cu1 O3 1.944(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 N1 1.996(3) . ?
Cu1 O2 2.251(3) . ?
Cu1 Cu2 3.0515(6) . ?
Cu2 O4 1.938(3) . ?
Cu2 O5 1.950(3) 3_666 ?
Cu2 N3 2.000(3) . ?
Cu2 N4 2.009(3) . ?
Cu2 O1 2.237(3) . ?
Cl1 O8 1.335(5) . ?
Cl1 O7 1.374(5) . ?
Cl1 O9 1.383(6) . ?
Cl1 O10 1.400(4) . ?
O3 C21 1.247(5) . ?
O5 C28 1.260(4) . ?
O4 C21 1.263(5) . ?
O2 H2 0.8200 . ?
O6 C28 1.261(4) . ?
N1 C10 1.346(5) . ?
N1 C6 1.347(5) . ?
N3 C11 1.343(6) . ?
N3 C15 1.352(5) . ?
N2 C1 1.346(5) . ?
N2 C5 1.360(5) . ?
N4 C20 1.335(6) . ?
N4 C16 1.350(5) . ?
C23 C24 1.526(5) . ?
C23 C22 1.537(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C27 1.524(5) . ?
C22 C21 1.517(4) . ?
C22 H22 0.9800 . ?
C25 C28 1.518(5) . ?
C25 C24 1.523(5) . ?
C25 C26 1.530(5) . ?
C25 H25 0.9800 . ?
C27 C26 1.517(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1 H1 0.8200 . ?
C15 C14 1.377(6) . ?
C15 C16 1.478(6) . ?
C6 C7 1.394(5) . ?
C6 C5 1.471(5) . ?
C10 C9 1.379(5) . ?
C10 H10 0.9300 . ?
C14 C13 1.363(8) . ?
C14 H14 0.9300 . ?
C5 C4 1.382(6) . ?
C16 C17 1.381(6) . ?
C9 C8 1.370(7) . ?
C9 H9 0.9300 . ?
C8 C7 1.371(7) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C1 C2 1.365(6) . ?
C1 H1A 0.9300 . ?
C13 C12 1.376(8) . ?
C13 H13 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2A 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C20 C19 1.381(7) . ?
C20 H20 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C18 C19 1.345(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
Cl2 O12 1.292(7) . ?
Cl2 O15 1.285(7) . ?
Cl2 O13 1.392(9) . ?
Cl2 O14 1.453(8) . ?

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
O6 Cu1 O3 91.12(12) 3_666 . ?
O6 Cu1 N2 170.56(14) 3_666 . ?
O3 Cu1 N2 94.32(12) . . ?
O6 Cu1 N1 92.38(12) 3_666 . ?
O3 Cu1 N1 171.47(12) . . ?
N2 Cu1 N1 81.21(12) . . ?
O6 Cu1 O2 93.63(13) 3_666 . ?
O3 Cu1 O2 92.12(12) . . ?
N2 Cu1 O2 93.86(13) . . ?
N1 Cu1 O2 95.42(12) . . ?
O6 Cu1 Cu2 71.73(9) 3_666 . ?
O3 Cu1 Cu2 81.06(9) . . ?
N2 Cu1 Cu2 101.50(9) . . ?
N1 Cu1 Cu2 92.66(8) . . ?
O2 Cu1 Cu2 163.58(9) . . ?
O4 Cu2 O5 91.91(12) . 3_666 ?
O4 Cu2 N3 169.22(14) . . ?
O5 Cu2 N3 93.71(13) 3_666 . ?
O4 Cu2 N4 91.92(14) . . ?
O5 Cu2 N4 167.91(12) 3_666 . ?
N3 Cu2 N4 80.78(14) . . ?
O4 Cu2 O1 90.13(15) . . ?
O5 Cu2 O1 94.67(14) 3_666 . ?
N3 Cu2 O1 98.57(15) . . ?
N4 Cu2 O1 96.78(15) . . ?
O4 Cu2 Cu1 72.09(9) . . ?
O5 Cu2 Cu1 81.67(8) 3_666 . ?
N3 Cu2 Cu1 99.64(9) . . ?
N4 Cu2 Cu1 88.61(9) . . ?
O1 Cu2 Cu1 161.62(11) . . ?
O8 Cl1 O7 110.0(5) . . ?
O8 Cl1 O9 107.4(6) . . ?
O7 Cl1 O9 105.2(6) . . ?
O8 Cl1 O10 114.1(4) . . ?
O7 Cl1 O10 113.3(4) . . ?
O9 Cl1 O10 106.2(3) . . ?
C21 O3 Cu1 122.8(2) . . ?
C28 O5 Cu2 121.6(2) . 3_666 ?
C21 O4 Cu2 132.0(3) . . ?
Cu1 O2 H2 109.5 . . ?
C28 O6 Cu1 134.8(3) . 3_666 ?
C10 N1 C6 119.7(3) . . ?
C10 N1 Cu1 125.5(2) . . ?
C6 N1 Cu1 114.7(2) . . ?
C11 N3 C15 119.2(4) . . ?
C11 N3 Cu2 125.6(3) . . ?
C15 N3 Cu2 115.2(3) . . ?
C1 N2 C5 119.0(3) . . ?
C1 N2 Cu1 126.3(3) . . ?
C5 N2 Cu1 114.7(3) . . ?
C20 N4 C16 119.2(4) . . ?
C20 N4 Cu2 125.8(3) . . ?
C16 N4 Cu2 114.8(3) . . ?
C24 C23 C22 110.1(3) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C22 C21 111.0(3) . . ?
C27 C22 C23 109.9(3) . . ?
C21 C22 C23 114.3(3) . . ?
C27 C22 H22 107.1 . . ?
C21 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C28 C25 C24 114.8(3) . . ?
C28 C25 C26 110.8(3) . . ?
C24 C25 C26 111.8(3) . . ?
C28 C25 H25 106.3 . . ?
C24 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
O5 C28 O6 124.2(3) . . ?
O5 C28 C25 120.1(3) . . ?
O6 C28 C25 115.6(3) . . ?
C26 C27 C22 110.4(3) . . ?
C26 C27 H27A 109.6 . . ?
C22 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C22 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C23 C24 C25 113.9(3) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C26 C25 112.4(3) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
Cu2 O1 H1 109.5 . . ?
O3 C21 O4 124.4(3) . . ?
O3 C21 C22 119.7(3) . . ?
O4 C21 C22 115.9(3) . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 C16 114.3(3) . . ?
C14 C15 C16 124.2(4) . . ?
N1 C6 C7 120.5(4) . . ?
N1 C6 C5 115.1(3) . . ?
C7 C6 C5 124.4(3) . . ?
N1 C10 C9 121.7(4) . . ?
N1 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C5 C4 120.8(4) . . ?
N2 C5 C6 114.1(3) . . ?
C4 C5 C6 125.1(4) . . ?
N4 C16 C17 121.3(4) . . ?
N4 C16 C15 114.6(3) . . ?
C17 C16 C15 124.1(4) . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N2 C1 C2 122.1(4) . . ?
N2 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
N3 C11 C12 121.3(5) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N4 C20 C19 121.6(5) . . ?
N4 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O12 Cl2 O15 123.1(8) . . ?
O12 Cl2 O13 104.3(6) . . ?
O15 Cl2 O13 94.5(8) . . ?
O12 Cl2 O14 117.6(7) . . ?
O15 Cl2 O14 108.9(6) . . ?
O13 Cl2 O14 103.3(7) . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_1280Ex_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1985887'
loop_
_audit_author_name
_audit_author_address
'Mohammad c'
;Aliah University
India
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-07 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         'C56 H52 Cu4 N8 O10, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C56 H56 Cl2 Cu4 N8 O20'
_chemical_formula_weight         1486.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3595(3)
_cell_length_b                   12.4592(4)
_cell_length_c                   14.5015(4)
_cell_angle_alpha                87.8210(10)
_cell_angle_beta                 72.8270(10)
_cell_angle_gamma                68.2580(10)
_cell_volume                     1495.86(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.19

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   0.673
_exptl_transmission_factor_max   0.965
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.575
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24024
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         3.218
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7353
_reflns_number_gt                5719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.3088P] 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         7353
_refine_ls_number_parameters     412
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.37848(5) 0.26209(3) 0.72213(3) 0.03360(12) Uani 1 1 d . . . . .
Cu2 Cu 0.44718(4) 0.45650(3) 0.82128(2) 0.03206(11) Uani 1 1 d . . . . .
O5 O 0.4152(3) 0.31134(19) 0.83430(15) 0.0385(5) Uani 1 1 d . . . . .
O3 O 0.7875(3) 0.5780(2) 0.31021(19) 0.0464(6) Uani 1 1 d . . . . .
O1 O 0.6415(3) 0.3937(2) 0.70960(16) 0.0430(5) Uani 1 1 d . . . . .
O4 O 0.7165(3) 0.4460(2) 0.25750(18) 0.0517(6) Uani 1 1 d . . . . .
O2 O 0.5706(3) 0.2813(2) 0.63009(16) 0.0436(5) Uani 1 1 d . . . . .
N4 N 0.3010(3) 0.5179(2) 0.95726(17) 0.0339(5) Uani 1 1 d . . . . .
N2 N 0.2655(3) 0.1608(2) 0.7988(2) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.3515(3) 0.1829(2) 0.61381(19) 0.0376(6) Uani 1 1 d . . . . .
N3 N 0.5047(3) 0.5943(2) 0.84034(19) 0.0375(6) Uani 1 1 d . . . . .
C5 C 0.8400(3) 0.3988(3) 0.3836(2) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.956288 0.358932 0.352741 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7748(3) 0.4818(3) 0.3120(2) 0.0333(6) Uani 1 1 d . . . . .
C6 C 0.7696(4) 0.3054(3) 0.4072(2) 0.0373(7) Uani 1 1 d . . . . .
H6A H 0.787301 0.262808 0.347663 0.045 Uiso 1 1 calc R U . . .
H6B H 0.654007 0.341676 0.437953 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8351(4) 0.2821(3) 0.5670(2) 0.0338(6) Uani 1 1 d . . . . .
H2 H 0.907574 0.224422 0.597281 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8193(4) 0.4620(3) 0.4779(2) 0.0368(7) Uani 1 1 d . . . . .
H4A H 0.865455 0.520973 0.462953 0.044 Uiso 1 1 calc R U . . .
H4B H 0.705239 0.500290 0.511896 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2356(4) 0.0905(3) 0.7442(3) 0.0406(7) Uani 1 1 d . . . . .
C23 C 0.3090(4) 0.6133(3) 0.9933(2) 0.0350(6) Uani 1 1 d . . . . .
C13 C 0.2745(4) 0.1090(3) 0.6405(3) 0.0396(7) Uani 1 1 d . . . . .
C19 C 0.1978(4) 0.4729(3) 1.0117(2) 0.0443(8) Uani 1 1 d . . . . .
H19 H 0.191069 0.408067 0.986426 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6673(4) 0.3234(3) 0.6411(2) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.9007(4) 0.3789(3) 0.5427(2) 0.0387(7) Uani 1 1 d . . . . .
H3A H 0.883474 0.421461 0.602220 0.046 Uiso 1 1 calc R U . . .
H3B H 1.016045 0.344998 0.510523 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8458(4) 0.2210(3) 0.4745(2) 0.0399(7) Uani 1 1 d . . . . .
H7A H 0.791971 0.166639 0.491678 0.048 Uiso 1 1 calc R U . . .
H7B H 0.958398 0.177118 0.440205 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4236(4) 0.6568(3) 0.9263(2) 0.0371(7) Uani 1 1 d . . . . .
C28 C 0.6111(5) 0.6277(3) 0.7744(3) 0.0483(8) Uani 1 1 d . . . . .
H28 H 0.665106 0.585373 0.714588 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1010(5) 0.5193(4) 1.1042(3) 0.0541(9) Uani 1 1 d . . . . .
H20 H 0.030262 0.486225 1.140529 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3983(5) 0.2023(3) 0.5202(3) 0.0476(8) Uani 1 1 d . . . . .
H9 H 0.450807 0.253646 0.501800 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2386(5) 0.0561(3) 0.5732(3) 0.0552(10) Uani 1 1 d . . . . .
H12 H 0.180743 0.008235 0.592876 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2145(5) 0.6638(3) 1.0861(2) 0.0491(9) Uani 1 1 d . . . . .
H22 H 0.221230 0.729235 1.110266 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3698(5) 0.1475(4) 0.4505(3) 0.0588(10) Uani 1 1 d . . . . .
H10 H 0.405840 0.160085 0.385560 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1109(5) 0.6149(4) 1.1414(3) 0.0545(10) Uani 1 1 d . . . . .
H21 H 0.047739 0.646743 1.203909 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2388(5) 0.1470(3) 0.8930(3) 0.0515(9) Uani 1 1 d . . . . .
H18 H 0.257831 0.195662 0.930970 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4500(5) 0.7543(3) 0.9477(3) 0.0533(9) Uani 1 1 d . . . . .
H25 H 0.393619 0.796862 1.007282 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1804(5) 0.0053(4) 0.7848(3) 0.0604(11) Uani 1 1 d . . . . .
H15 H 0.160515 -0.042487 0.746555 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2883(5) 0.0744(4) 0.4774(3) 0.0613(11) Uani 1 1 d . . . . .
H11 H 0.267080 0.037747 0.431200 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6432(5) 0.7232(3) 0.7927(3) 0.0579(10) Uani 1 1 d . . . . .
H27 H 0.719752 0.743531 0.746517 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1842(5) 0.0634(4) 0.9365(3) 0.0650(11) Uani 1 1 d . . . . .
H17 H 0.167317 0.055953 1.002558 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5609(6) 0.7872(3) 0.8795(3) 0.0612(11) Uani 1 1 d . . . . .
H26 H 0.579403 0.852534 0.892501 0.073 Uiso 1 1 calc R U . . .
C16 C 0.1553(6) -0.0081(4) 0.8823(4) 0.0697(12) Uani 1 1 d . . . . .
H16 H 0.119122 -0.065303 0.910584 0.084 Uiso 1 1 calc R U . . .
O1AA O 0.9526(8) 0.2641(5) 0.1214(3) 0.154(3) Uani 1 1 d D . . . .
H1AA H 1.010(12) 0.204(5) 0.143(7) 0.232 Uiso 1 1 d D U . . .
H1AB H 0.929(14) 0.311(7) 0.171(5) 0.232 Uiso 1 1 d D U . . .
Cl1 Cl 0.23646(11) 0.98349(7) 0.22667(7) 0.0486(2) Uani 1 1 d . . . . .
O6 O 0.3718(4) 0.9834(4) 0.2518(3) 0.0915(11) Uani 1 1 d . . . . .
O8 O 0.1284(7) 0.9676(7) 0.3148(4) 0.169(3) Uani 1 1 d . . . . .
O7 O 0.1440(7) 1.0895(4) 0.2102(6) 0.167(3) Uani 1 1 d . . . . .
O9 O 0.2708(9) 0.8925(6) 0.1724(6) 0.248(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.924(2) . ?
Cu1 O2 1.987(2) . ?
Cu1 N1 2.010(3) . ?
Cu1 N2 2.033(3) . ?
Cu1 O3 2.161(2) 2_666 ?
Cu2 O5 1.934(2) . ?
Cu2 O1 1.961(2) . ?
Cu2 N4 2.023(2) . ?
Cu2 N3 2.030(3) . ?
Cu2 O4 2.163(2) 2_666 ?
O3 C8 1.246(4) . ?
O1 C1 1.257(4) . ?
O4 C8 1.258(4) . ?
O2 C1 1.251(4) . ?
N4 C19 1.337(4) . ?
N4 C23 1.352(4) . ?
N2 C18 1.331(5) . ?
N2 C14 1.355(4) . ?
N1 C9 1.341(4) . ?
N1 C13 1.348(4) . ?
N3 C28 1.340(4) . ?
N3 C24 1.347(4) . ?
C5 C6 1.519(4) . ?
C5 C4 1.530(4) . ?
C5 C8 1.531(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.532(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C7 1.525(4) . ?
C2 C1 1.527(4) . ?
C2 C3 1.532(4) . ?
C2 H2 0.9800 . ?
C4 C3 1.517(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 C15 1.386(5) . ?
C14 C13 1.469(5) . ?
C23 C22 1.392(4) . ?
C23 C24 1.470(5) . ?
C13 C12 1.382(5) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C24 C25 1.389(4) . ?
C28 C27 1.383(5) . ?
C28 H28 0.9300 . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C12 C11 1.368(6) . ?
C12 H12 0.9300 . ?
C22 C21 1.376(6) . ?
C22 H22 0.9300 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C18 C17 1.378(5) . ?
C18 H18 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C27 C26 1.364(6) . ?
C27 H27 0.9300 . ?
C17 C16 1.357(6) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
O1AA H1AA 0.85(2) . ?
O1AA H1AB 0.87(2) . ?
Cl1 O9 1.287(5) . ?
Cl1 O7 1.343(5) . ?
Cl1 O6 1.417(3) . ?
Cl1 O8 1.436(5) . ?

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 O2 93.83(9) . . ?
O5 Cu1 N1 169.92(10) . . ?
O2 Cu1 N1 89.60(10) . . ?
O5 Cu1 N2 92.60(10) . . ?
O2 Cu1 N2 151.21(11) . . ?
N1 Cu1 N2 79.97(11) . . ?
O5 Cu1 O3 101.87(10) . 2_666 ?
O2 Cu1 O3 93.24(10) . 2_666 ?
N1 Cu1 O3 87.38(10) . 2_666 ?
N2 Cu1 O3 112.81(10) . 2_666 ?
O5 Cu2 O1 93.28(9) . . ?
O5 Cu2 N4 92.21(10) . . ?
O1 Cu2 N4 161.47(10) . . ?
O5 Cu2 N3 163.62(10) . . ?
O1 Cu2 N3 90.50(10) . . ?
N4 Cu2 N3 79.57(10) . . ?
O5 Cu2 O4 103.25(10) . 2_666 ?
O1 Cu2 O4 97.40(11) . 2_666 ?
N4 Cu2 O4 98.54(10) . 2_666 ?
N3 Cu2 O4 92.04(10) . 2_666 ?
Cu1 O5 Cu2 112.70(10) . . ?
C8 O3 Cu1 126.1(2) . 2_666 ?
C1 O1 Cu2 127.7(2) . . ?
C8 O4 Cu2 129.5(2) . 2_666 ?
C1 O2 Cu1 132.3(2) . . ?
C19 N4 C23 118.9(3) . . ?
C19 N4 Cu2 125.2(2) . . ?
C23 N4 Cu2 115.9(2) . . ?
C18 N2 C14 118.4(3) . . ?
C18 N2 Cu1 126.3(2) . . ?
C14 N2 Cu1 114.7(2) . . ?
C9 N1 C13 119.4(3) . . ?
C9 N1 Cu1 124.8(2) . . ?
C13 N1 Cu1 115.7(2) . . ?
C28 N3 C24 119.2(3) . . ?
C28 N3 Cu2 125.4(2) . . ?
C24 N3 Cu2 115.4(2) . . ?
C6 C5 C4 109.2(2) . . ?
C6 C5 C8 114.0(3) . . ?
C4 C5 C8 112.7(2) . . ?
C6 C5 H5 106.8 . . ?
C4 C5 H5 106.8 . . ?
C8 C5 H5 106.8 . . ?
O3 C8 O4 125.0(3) . . ?
O3 C8 C5 117.8(3) . . ?
O4 C8 C5 117.2(3) . . ?
C5 C6 C7 111.7(3) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 C2 C1 113.6(3) . . ?
C7 C2 C3 110.5(3) . . ?
C1 C2 C3 112.8(2) . . ?
C7 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C3 C4 C5 111.4(3) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C14 C15 121.1(3) . . ?
N2 C14 C13 114.6(3) . . ?
C15 C14 C13 124.2(3) . . ?
N4 C23 C22 121.3(3) . . ?
N4 C23 C24 114.2(3) . . ?
C22 C23 C24 124.5(3) . . ?
N1 C13 C12 120.9(3) . . ?
N1 C13 C14 114.6(3) . . ?
C12 C13 C14 124.5(3) . . ?
N4 C19 C20 122.3(3) . . ?
N4 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 117.2(3) . . ?
O1 C1 C2 116.7(3) . . ?
C4 C3 C2 111.7(2) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C2 C7 C6 112.8(2) . . ?
C2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C24 C25 121.0(3) . . ?
N3 C24 C23 115.0(3) . . ?
C25 C24 C23 124.0(3) . . ?
N3 C28 C27 122.0(4) . . ?
N3 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N1 C9 C10 121.2(4) . . ?
N1 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N2 C18 C17 122.5(4) . . ?
N2 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
H1AA O1AA H1AB 95(4) . . ?
O9 Cl1 O7 122.1(5) . . ?
O9 Cl1 O6 112.1(4) . . ?
O7 Cl1 O6 112.5(3) . . ?
O9 Cl1 O8 102.5(6) . . ?
O7 Cl1 O8 99.3(4) . . ?
O6 Cl1 O8 105.4(3) . . ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.087

