# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

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

data_BD_CO_BD1_NAPHACID_a
_database_code_depnum_ccdc_archive 'CCDC 2203412'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2022-08-25 deposited with the CCDC.	2022-11-09 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            'C78 H66 Co2 N8 O11'
_chemical_formula_weight         1409.24

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'
Co Co 0.3494 0.9721 '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           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                   16.424(2)
_cell_length_b                   26.499(2)
_cell_length_c                   16.9209(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.284(4)
_cell_angle_gamma                90
_cell_volume                     7103.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102253
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.2821
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6264
_reflns_number_gt                5105
_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 2014/5 (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)+(0.0519P)²+19.1730P] 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         6264
_refine_ls_number_parameters     455
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.290
_refine_ls_shift/su_mean         0.003

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
Co01 Co 0.72330(3) 0.76930(2) 0.38053(3) 0.03780(19) Uani 1 1 d . . . . .
O2 O 0.73479(18) 0.74472(12) 0.25866(18) 0.0514(7) Uani 1 1 d . . . . .
O1 O 0.64399(19) 0.80269(12) 0.26948(19) 0.0525(7) Uani 1 1 d . . . . .
O4 O 0.84079(18) 0.68775(11) 0.55578(19) 0.0509(7) Uani 1 1 d . . . . .
O3 O 0.82449(18) 0.72769(11) 0.4381(2) 0.0554(8) Uani 1 1 d . . . . .
N4 N 0.3070(2) 0.33248(12) 0.3891(2) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.6373(2) 0.70712(12) 0.3754(2) 0.0448(8) Uani 1 1 d . . . . .
N2 N 0.4960(3) 0.54060(15) 0.3809(3) 0.0730(13) Uani 1 1 d . . . . .
C13 C 0.8559(2) 0.69380(15) 0.4887(3) 0.0401(9) Uani 1 1 d . . . . .
C11 C 0.3909(2) 0.32853(16) 0.4081(3) 0.0473(10) Uani 1 1 d . . . . .
H11 H 0.415239 0.296737 0.419157 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6765(3) 0.77553(16) 0.2252(3) 0.0453(10) Uani 1 1 d . . . . .
C34 C 0.6497(2) 0.7021(2) -0.0480(3) 0.0590(13) Uani 1 1 d . . . . .
C8 C 0.4082(3) 0.41735(16) 0.3951(3) 0.0498(11) Uani 1 1 d . . . . .
C12 C 0.4434(3) 0.37014(16) 0.4120(3) 0.0533(11) Uani 1 1 d . . . . .
H12 H 0.501665 0.366097 0.425841 0.064 Uiso 1 1 calc R U . . .
O5 O 0.500000 0.8647(3) 0.250000 0.109(2) Uani 1 2 d DS T P . .
H5A H 0.51(4) 0.846(12) 0.21(2) 0.163 Uiso 0.5 1 d D U P . .
H5B H 0.50(4) 0.842(13) 0.29(2) 0.163 Uiso 0.5 1 d D U P . .
C14 C 0.9159(3) 0.65878(17) 0.4642(3) 0.0509(11) Uani 1 1 d . . . . .
H14 H 0.927509 0.664404 0.413953 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5550(3) 0.71458(16) 0.3637(3) 0.0541(11) Uani 1 1 d . . . . .
H1 H 0.535020 0.747575 0.358785 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6456(3) 0.77881(17) 0.1358(3) 0.0486(10) Uani 1 1 d . . . . .
H27 H 0.605361 0.803184 0.113532 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6117(3) 0.61859(16) 0.3777(3) 0.0584(13) Uani 1 1 d . . . . .
H4 H 0.633475 0.585993 0.382928 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9539(3) 0.62041(17) 0.5085(3) 0.0530(11) Uani 1 1 d . . . . .
H15 H 0.943902 0.615984 0.559692 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6642(3) 0.65949(16) 0.3811(3) 0.0570(12) Uani 1 1 d . . . . .
H5 H 0.721378 0.653559 0.387788 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6436(2) 0.7477(2) -0.0042(3) 0.0505(11) Uani 1 1 d . . . . .
C28 C 0.6722(2) 0.74879(18) 0.0854(3) 0.0485(10) Uani 1 1 d . . . . .
H28 H 0.713868 0.725653 0.109649 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3215(3) 0.42148(16) 0.3765(3) 0.0603(13) Uani 1 1 d . . . . .
H9 H 0.295501 0.452862 0.365969 0.072 Uiso 1 1 calc R U . . .
N3 N 0.4322(3) 0.50454(15) 0.3763(3) 0.0746(14) Uani 1 1 d . . . . .
C3 C 0.5260(3) 0.62663(15) 0.3665(3) 0.0489(10) Uani 1 1 d . . . . .
C2 C 0.4977(3) 0.67589(17) 0.3586(3) 0.0616(13) Uani 1 1 d . . . . .
H2 H 0.440541 0.682921 0.349825 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6138(3) 0.7906(2) -0.0470(3) 0.0660(14) Uani 1 1 d . . . . .
H30 H 0.609729 0.820227 -0.018757 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6250(3) 0.7030(3) -0.1349(3) 0.0744(17) Uani 1 1 d . . . . .
C6 C 0.4677(3) 0.58444(17) 0.3636(3) 0.0614(13) Uani 1 1 d . . . . .
H6 H 0.409743 0.590080 0.349010 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2741(3) 0.37854(16) 0.3738(3) 0.0602(13) Uani 1 1 d . . . . .
H10 H 0.215663 0.381777 0.360660 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4625(3) 0.46144(17) 0.3965(3) 0.0619(13) Uani 1 1 d . . . . .
H7 H 0.520753 0.457432 0.412841 0.074 Uiso 1 1 calc R U . . .
C16 C 1.0108(3) 0.58377(18) 0.4843(3) 0.0595(12) Uani 1 1 d . . . . .
C35 C 0.6785(3) 0.6563(2) -0.0101(4) 0.0715(15) Uani 1 1 d . . . . .
H35 H 0.693859 0.654557 0.046764 0.086 Uiso 1 1 calc R U . . .
C21 C 1.0742(3) 0.55800(19) 0.5450(4) 0.0691(15) Uani 1 1 d . . . . .
C32 C 0.5958(3) 0.7484(3) -0.1758(4) 0.089(2) Uani 1 1 d . . . . .
H32 H 0.580895 0.749283 -0.232706 0.107 Uiso 1 1 calc R U . . .
C36 C 0.6848(4) 0.6142(3) -0.0542(5) 0.098(2) Uani 1 1 d . . . . .
H36 H 0.705151 0.584453 -0.026804 0.117 Uiso 1 1 calc R U . . .
C38 C 0.6325(4) 0.6581(4) -0.1781(4) 0.101(2) Uani 1 1 d . . . . .
H38 H 0.617178 0.658487 -0.235091 0.122 Uiso 1 1 calc R U . . .
C31 C 0.5890(3) 0.7907(3) -0.1333(4) 0.0846(19) Uani 1 1 d . . . . .
H31 H 0.567904 0.820051 -0.161312 0.101 Uiso 1 1 calc R U . . .
C17 C 1.0030(4) 0.5731(2) 0.4038(4) 0.0804(17) Uani 1 1 d . . . . .
H17 H 0.961379 0.589448 0.363970 0.097 Uiso 1 1 calc R U . . .
C20 C 1.1268(4) 0.5222(2) 0.5183(5) 0.089(2) Uani 1 1 d . . . . .
C22 C 1.0885(4) 0.5662(2) 0.6293(4) 0.091(2) Uani 1 1 d . . . . .
H22 H 1.055458 0.589636 0.647738 0.109 Uiso 1 1 calc R U . . .
C19 C 1.1157(5) 0.5137(3) 0.4359(6) 0.112(3) Uani 1 1 d . . . . .
H19 H 1.150153 0.490453 0.419015 0.134 Uiso 1 1 calc R U . . .
C37 C 0.6613(5) 0.6148(4) -0.1387(6) 0.118(3) Uani 1 1 d . . . . .
H37 H 0.665377 0.585710 -0.168189 0.142 Uiso 1 1 calc R U . . .
C23 C 1.1497(5) 0.5406(3) 0.6851(5) 0.126(3) Uani 1 1 d . . . . .
H23 H 1.156368 0.545945 0.740747 0.152 Uiso 1 1 calc R U . . .
C24 C 1.2023(6) 0.5064(4) 0.6598(7) 0.148(4) Uani 1 1 d . . . . .
H24 H 1.245191 0.490073 0.698300 0.177 Uiso 1 1 calc R U . . .
C18 C 1.0559(5) 0.5384(3) 0.3793(5) 0.110(3) Uani 1 1 d . . . . .
H18 H 1.049685 0.532336 0.323838 0.132 Uiso 1 1 calc R U . . .
C25 C 1.1909(4) 0.4971(3) 0.5802(7) 0.124(3) Uani 1 1 d . . . . .
H25 H 1.225592 0.473705 0.564128 0.149 Uiso 1 1 calc R U . . .
O6 O 0.2767(4) 0.6441(2) 0.2921(4) 0.1229(18) Uani 1 1 d . . . . .
H6A H 0.269729 0.670986 0.267136 0.184 Uiso 1 1 calc R U . . .
C39 C 0.2059(6) 0.6166(4) 0.2696(8) 0.193(6) Uani 1 1 d . . . . .
H39A H 0.211146 0.592335 0.229105 0.289 Uiso 1 1 calc R U . . .
H39B H 0.158835 0.638391 0.247067 0.289 Uiso 1 1 calc R U . . .
H39C H 0.197099 0.599362 0.316557 0.289 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
Co01 O3 2.018(3) . ?
Co01 O4 2.040(3) 7_666 ?
Co01 N4 2.147(3) 3 ?
Co01 N1 2.157(3) . ?
Co01 O1 2.173(3) . ?
Co01 O2 2.218(3) . ?
O2 C26 1.273(5) . ?
O1 C26 1.255(5) . ?
O4 C13 1.235(5) . ?
O3 C13 1.254(5) . ?
N4 C10 1.332(5) . ?
N4 C11 1.334(5) . ?
N1 C1 1.329(5) . ?
N1 C5 1.332(5) . ?
N2 C6 1.257(6) . ?
N2 N3 1.406(5) . ?
C13 C14 1.491(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C26 C27 1.464(6) . ?
C34 C35 1.394(8) . ?
C34 C33 1.419(7) . ?
C34 C29 1.437(7) . ?
C8 C12 1.376(6) . ?
C8 C9 1.381(6) . ?
C8 C7 1.465(5) . ?
C12 H12 0.9300 . ?
O5 H5A 0.87(9) . ?
O5 H5B 0.86(9) . ?
O5 H5A 0.87(9) 2_655 ?
O5 H5B 0.86(9) 2_655 ?
C14 C15 1.319(6) . ?
C14 H14 0.9300 . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C27 C28 1.322(6) . ?
C27 H27 0.9300 . ?
C4 C5 1.376(6) . ?
C4 C3 1.387(6) . ?
C4 H4 0.9300 . ?
C15 C16 1.479(6) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C29 C30 1.368(7) . ?
C29 C28 1.464(6) . ?
C28 H28 0.9300 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9300 . ?
N3 C7 1.257(6) . ?
C3 C2 1.380(6) . ?
C3 C6 1.464(5) . ?
C2 H2 0.9300 . ?
C30 C31 1.409(7) . ?
C30 H30 0.9300 . ?
C33 C32 1.407(10) . ?
C33 C38 1.418(9) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C16 C17 1.363(7) . ?
C16 C21 1.429(7) . ?
C35 C36 1.361(8) . ?
C35 H35 0.9300 . ?
C21 C22 1.402(8) . ?
C21 C20 1.433(8) . ?
C32 C31 1.351(10) . ?
C32 H32 0.9300 . ?
C36 C37 1.381(10) . ?
C36 H36 0.9300 . ?
C38 C37 1.347(11) . ?
C38 H38 0.9300 . ?
C31 H31 0.9300 . ?
C17 C18 1.402(8) . ?
C17 H17 0.9300 . ?
C20 C19 1.377(10) . ?
C20 C25 1.437(10) . ?
C22 C23 1.365(9) . ?
C22 H22 0.9300 . ?
C19 C18 1.348(10) . ?
C19 H19 0.9300 . ?
C37 H37 0.9300 . ?
C23 C24 1.396(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.333(13) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
O6 C39 1.340(9) . ?
O6 H6A 0.8200 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O3 Co01 O4 121.59(13) . 7_666 ?
O3 Co01 N4 87.84(12) . 3 ?
O4 Co01 N4 86.55(13) 7_666 3 ?
O3 Co01 N1 92.81(12) . . ?
O4 Co01 N1 91.39(12) 7_666 . ?
N4 Co01 N1 177.88(14) 3 . ?
O3 Co01 O1 150.41(13) . . ?
O4 Co01 O1 87.39(12) 7_666 . ?
N4 Co01 O1 88.15(12) 3 . ?
N1 Co01 O1 92.26(12) . . ?
O3 Co01 O2 91.56(13) . . ?
O4 Co01 O2 146.85(12) 7_666 . ?
N4 Co01 O2 94.68(13) 3 . ?
N1 Co01 O2 87.32(13) . . ?
O1 Co01 O2 59.60(11) . . ?
C26 O2 Co01 89.3(3) . . ?
C26 O1 Co01 91.8(3) . . ?
C13 O4 Co01 132.1(3) . 7_666 ?
C13 O3 Co01 149.2(3) . . ?
C10 N4 C11 117.3(3) . . ?
C10 N4 Co01 118.8(3) . 3_445 ?
C11 N4 Co01 123.9(3) . 3_445 ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Co01 121.5(3) . . ?
C5 N1 Co01 121.4(3) . . ?
C6 N2 N3 113.0(4) . . ?
O4 C13 O3 125.1(4) . . ?
O4 C13 C14 118.9(4) . . ?
O3 C13 C14 116.0(4) . . ?
N4 C11 C12 122.5(4) . . ?
N4 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
O1 C26 O2 119.3(4) . . ?
O1 C26 C27 119.8(4) . . ?
O2 C26 C27 120.9(4) . . ?
C35 C34 C33 117.4(5) . . ?
C35 C34 C29 123.8(4) . . ?
C33 C34 C29 118.8(5) . . ?
C12 C8 C9 118.1(4) . . ?
C12 C8 C7 120.1(4) . . ?
C9 C8 C7 121.8(4) . . ?
C8 C12 C11 119.4(4) . . ?
C8 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
H5A O5 H5B 102(10) . . ?
H5A O5 H5A 111(10) . 2_655 ?
H5B O5 H5A 12(10) . 2_655 ?
H5A O5 H5B 12(10) . 2_655 ?
H5B O5 H5B 94(10) . 2_655 ?
H5A O5 H5B 102(10) 2_655 2_655 ?
C15 C14 C13 124.7(4) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C14 C15 C16 125.9(5) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C30 C29 C34 119.3(4) . . ?
C30 C29 C28 120.4(5) . . ?
C34 C29 C28 120.3(4) . . ?
C27 C28 C29 127.6(4) . . ?
C27 C28 H28 116.2 . . ?
C29 C28 H28 116.2 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C7 N3 N2 111.5(4) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C6 121.2(4) . . ?
C4 C3 C6 121.2(4) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C33 C38 122.0(6) . . ?
C32 C33 C34 119.4(6) . . ?
C38 C33 C34 118.7(7) . . ?
N2 C6 C3 119.9(4) . . ?
N2 C6 H6 120.0 . . ?
C3 C6 H6 120.0 . . ?
N4 C10 C9 123.7(4) . . ?
N4 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C7 C8 121.7(4) . . ?
N3 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 120.9(5) . . ?
C21 C16 C15 120.6(5) . . ?
C36 C35 C34 121.8(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C22 C21 C16 123.5(5) . . ?
C22 C21 C20 118.1(6) . . ?
C16 C21 C20 118.4(6) . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C35 C36 C37 121.1(8) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.5 . . ?
C37 C38 C33 121.7(7) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 C25 122.5(8) . . ?
C21 C20 C25 117.6(8) . . ?
C23 C22 C21 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C38 C37 C36 119.3(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C22 C23 C24 121.0(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C25 C20 122.2(8) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
C39 O6 H6A 109.5 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O4 C13 O3 -8.9(6) 7_666 . . . ?
Co01 O4 C13 C14 171.0(3) 7_666 . . . ?
Co01 O3 C13 O4 -40.6(8) . . . . ?
Co01 O3 C13 C14 139.5(5) . . . . ?
C10 N4 C11 C12 -0.3(7) . . . . ?
Co01 N4 C11 C12 179.1(3) 3_445 . . . ?
Co01 O1 C26 O2 -0.9(4) . . . . ?
Co01 O1 C26 C27 177.7(3) . . . . ?
Co01 O2 C26 O1 0.9(4) . . . . ?
Co01 O2 C26 C27 -177.7(3) . . . . ?
C9 C8 C12 C11 1.4(7) . . . . ?
C7 C8 C12 C11 -178.2(5) . . . . ?
N4 C11 C12 C8 -0.5(7) . . . . ?
O4 C13 C14 C15 1.4(6) . . . . ?
O3 C13 C14 C15 -178.7(4) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
Co01 N1 C1 C2 178.8(4) . . . . ?
O1 C26 C27 C28 -174.7(4) . . . . ?
O2 C26 C27 C28 3.9(6) . . . . ?
C13 C14 C15 C16 177.2(4) . . . . ?
C1 N1 C5 C4 -1.7(8) . . . . ?
Co01 N1 C5 C4 -179.6(4) . . . . ?
C3 C4 C5 N1 1.1(8) . . . . ?
C35 C34 C29 C30 -179.3(4) . . . . ?
C33 C34 C29 C30 0.4(6) . . . . ?
C35 C34 C29 C28 3.0(6) . . . . ?
C33 C34 C29 C28 -177.2(4) . . . . ?
C26 C27 C28 C29 177.8(4) . . . . ?
C30 C29 C28 C27 28.9(7) . . . . ?
C34 C29 C28 C27 -153.5(4) . . . . ?
C12 C8 C9 C10 -1.5(8) . . . . ?
C7 C8 C9 C10 178.1(5) . . . . ?
C6 N2 N3 C7 -177.8(5) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C4 C3 C6 -179.1(5) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C4 C3 C2 C1 -1.3(8) . . . . ?
C6 C3 C2 C1 178.3(5) . . . . ?
C34 C29 C30 C31 -0.1(7) . . . . ?
C28 C29 C30 C31 177.6(4) . . . . ?
C35 C34 C33 C32 -179.8(5) . . . . ?
C29 C34 C33 C32 0.4(7) . . . . ?
C35 C34 C33 C38 -1.4(7) . . . . ?
C29 C34 C33 C38 178.8(5) . . . . ?
N3 N2 C6 C3 179.2(5) . . . . ?
C2 C3 C6 N2 -171.3(5) . . . . ?
C4 C3 C6 N2 8.3(8) . . . . ?
C11 N4 C10 C9 0.2(8) . . . . ?
Co01 N4 C10 C9 -179.2(4) 3_445 . . . ?
C8 C9 C10 N4 0.7(8) . . . . ?
N2 N3 C7 C8 -178.8(5) . . . . ?
C12 C8 C7 N3 175.4(5) . . . . ?
C9 C8 C7 N3 -4.2(8) . . . . ?
C14 C15 C16 C17 -27.6(8) . . . . ?
C14 C15 C16 C21 153.6(5) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C29 C34 C35 C36 -178.7(5) . . . . ?
C17 C16 C21 C22 179.4(6) . . . . ?
C15 C16 C21 C22 -1.7(8) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
C15 C16 C21 C20 178.9(5) . . . . ?
C38 C33 C32 C31 179.9(6) . . . . ?
C34 C33 C32 C31 -1.7(8) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C32 C33 C38 C37 179.3(7) . . . . ?
C34 C33 C38 C37 0.9(10) . . . . ?
C33 C32 C31 C30 2.1(9) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C21 C16 C17 C18 -0.8(9) . . . . ?
C15 C16 C17 C18 -179.7(6) . . . . ?
C22 C21 C20 C19 -179.0(6) . . . . ?
C16 C21 C20 C19 0.4(9) . . . . ?
C22 C21 C20 C25 -0.2(9) . . . . ?
C16 C21 C20 C25 179.3(6) . . . . ?
C16 C21 C22 C23 179.8(6) . . . . ?
C20 C21 C22 C23 -0.9(9) . . . . ?
C21 C20 C19 C18 -0.2(11) . . . . ?
C25 C20 C19 C18 -178.9(7) . . . . ?
C33 C38 C37 C36 -0.5(12) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
C21 C22 C23 C24 2.2(12) . . . . ?
C22 C23 C24 C25 -2.5(15) . . . . ?
C20 C19 C18 C17 -0.6(13) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C23 C24 C25 C20 1.4(15) . . . . ?
C19 C20 C25 C24 178.6(9) . . . . ?
C21 C20 C25 C24 -0.2(12) . . . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_BD_CU_BD1_NAPHACID_a
_database_code_depnum_ccdc_archive 'CCDC 2203413'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2022-08-25 deposited with the CCDC.	2022-11-09 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            'C118 H94 Cu3 N14 O14'
_chemical_formula_weight         2122.69

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'

_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                   13.7133(12)
_cell_length_b                   15.3391(13)
_cell_length_c                   15.7844(13)
_cell_angle_alpha                64.399(2)
_cell_angle_beta                 76.000(3)
_cell_angle_gamma                63.866(2)
_cell_volume                     2682.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1099
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77765
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             9443
_reflns_number_gt                7801
_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 2014/5 (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)+(0.0842P)²+4.1143P] 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         9443
_refine_ls_number_parameters     680
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_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 0.59992(3) 0.51972(3) 0.91013(3) 0.02738(15) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.000000 0.500000 0.0393(2) Uani 1 2 d S . P . .
O4 O 0.4391(2) 0.56950(19) 0.92295(18) 0.0303(6) Uani 1 1 d . . . . .
O6 O 0.7617(2) 0.4627(2) 0.90566(19) 0.0369(6) Uani 1 1 d . . . . .
N4 N 0.5960(2) -0.3550(2) 0.9269(2) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.4302(2) 0.6554(2) 0.7689(2) 0.0504(8) Uani 1 1 d . . . . .
O1 O 0.4358(2) 0.0265(2) 0.3872(2) 0.0436(7) Uani 1 1 d . . . . .
N1 N 0.6097(3) 0.4000(2) 0.8814(2) 0.0313(7) Uani 1 1 d . . . . .
N5 N 0.3738(3) 0.1267(3) 0.5176(2) 0.0379(8) Uani 1 1 d . . . . .
O5 O 0.7155(3) 0.5728(3) 0.7604(2) 0.0559(8) Uani 1 1 d . . . . .
N3 N 0.5952(3) -0.0077(3) 0.8818(2) 0.0403(8) Uani 1 1 d . . . . .
C59 C 0.5631(3) -0.2604(3) 0.8579(3) 0.0317(8) Uani 1 1 d . . . . .
H59 H 0.535350 -0.252526 0.805610 0.038 Uiso 1 1 calc R U . . .
N6 N 0.0486(3) 0.4642(3) 0.4858(3) 0.0481(9) Uani 1 1 d . . . . .
O2 O 0.3652(3) -0.0734(3) 0.5073(2) 0.0677(10) Uani 1 1 d . . . . .
N2 N 0.6091(3) 0.0635(3) 0.9070(3) 0.0418(8) Uani 1 1 d . . . . .
C25 C 0.3863(3) 0.6243(3) 0.8477(3) 0.0327(8) Uani 1 1 d . . . . .
C9 C 0.5686(3) -0.1742(3) 0.8609(3) 0.0352(9) Uani 1 1 d . . . . .
H9 H 0.546108 -0.109928 0.811053 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6083(3) -0.1847(3) 0.9394(3) 0.0320(8) Uani 1 1 d . . . . .
C10 C 0.6346(3) -0.3652(3) 1.0022(3) 0.0356(9) Uani 1 1 d . . . . .
H10 H 0.657991 -0.430699 1.050447 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6081(3) 0.2345(3) 0.8515(3) 0.0322(8) Uani 1 1 d . . . . .
C26 C 0.2687(3) 0.6437(3) 0.8629(3) 0.0356(9) Uani 1 1 d . . . . .
H26 H 0.234903 0.642575 0.921858 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6454(3) 0.2182(3) 0.9333(3) 0.0370(9) Uani 1 1 d . . . . .
H4 H 0.670231 0.151387 0.979530 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1898(3) 0.2944(3) 0.5402(3) 0.0360(9) Uani 1 1 d . . . . .
C11 C 0.6411(3) -0.2824(3) 1.0111(3) 0.0365(9) Uani 1 1 d . . . . .
H11 H 0.667412 -0.292050 1.064891 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6177(4) -0.0971(3) 0.9484(3) 0.0393(9) Uani 1 1 d . . . . .
H7 H 0.640536 -0.107307 1.004014 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5779(3) 0.4151(3) 0.8011(3) 0.0381(9) Uani 1 1 d . . . . .
H1 H 0.556510 0.482122 0.754839 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6456(3) 0.3020(3) 0.9455(3) 0.0372(9) Uani 1 1 d . . . . .
H5 H 0.671540 0.290000 1.000407 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2205(3) 0.1966(3) 0.6120(3) 0.0424(10) Uani 1 1 d . . . . .
H41 H 0.179468 0.185458 0.669121 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3132(4) 0.1156(3) 0.5978(3) 0.0439(10) Uani 1 1 d . . . . .
H40 H 0.333662 0.050445 0.646776 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5754(4) 0.3349(3) 0.7838(3) 0.0391(9) Uani 1 1 d . . . . .
H2 H 0.551946 0.348418 0.727150 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7856(4) 0.5085(3) 0.8172(3) 0.0405(10) Uani 1 1 d . . . . .
C27 C 0.2093(3) 0.6624(3) 0.7985(3) 0.0430(10) Uani 1 1 d . . . . .
H27 H 0.242286 0.669987 0.738267 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5992(3) 0.1498(3) 0.8374(3) 0.0371(9) Uani 1 1 d . . . . .
H6 H 0.586396 0.158804 0.778361 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3450(3) 0.2215(3) 0.4483(3) 0.0444(10) Uani 1 1 d . . . . .
H44 H 0.387328 0.230215 0.391828 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0899(3) 0.3801(3) 0.5538(3) 0.0416(10) Uani 1 1 d . . . . .
H45 H 0.056410 0.372034 0.613907 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0299(3) 0.7216(3) 0.7342(3) 0.0422(10) Uani 1 1 d . . . . .
C48 C 0.2495(4) -0.0732(4) 0.3759(4) 0.0562(12) Uani 1 1 d . . . . .
H48 H 0.238623 -0.111647 0.439209 0.067 Uiso 1 1 calc R U . . .
C28 C 0.0953(3) 0.6726(3) 0.8127(3) 0.0424(10) Uani 1 1 d . . . . .
C47 C 0.3167(4) -0.0253(4) 0.3534(3) 0.0492(11) Uani 1 1 d . . . . .
H47 H 0.328462 0.011530 0.289756 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3758(4) -0.0252(3) 0.4212(3) 0.0464(11) Uani 1 1 d . . . . .
C43 C 0.2551(3) 0.3069(3) 0.4574(3) 0.0435(10) Uani 1 1 d . . . . .
H43 H 0.238607 0.371957 0.408378 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0789(3) 0.7245(4) 0.7516(4) 0.0485(11) Uani 1 1 d . . . . .
C34 C 0.0664(4) 0.7668(4) 0.6409(3) 0.0568(13) Uani 1 1 d . . . . .
H34 H 0.136849 0.765285 0.627786 0.068 Uiso 1 1 calc R U . . .
C29 C 0.0507(4) 0.6328(4) 0.9018(3) 0.0553(12) Uani 1 1 d . . . . .
H29 H 0.092952 0.601713 0.953009 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9011(4) 0.4813(4) 0.7841(4) 0.0525(12) Uani 1 1 d . . . . .
H13 H 0.917838 0.520909 0.722753 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9808(4) 0.4067(4) 0.8337(4) 0.0579(13) Uani 1 1 d . . . . .
H14 H 0.965547 0.366624 0.895301 0.069 Uiso 1 1 calc R U . . .
C49 C 0.1901(4) -0.0700(4) 0.3077(4) 0.0556(12) Uani 1 1 d . . . . .
C54 C 0.1788(4) -0.1625(5) 0.3181(4) 0.0581(13) Uani 1 1 d . . . . .
C31 C -0.1190(4) 0.6820(4) 0.8440(4) 0.0582(13) Uani 1 1 d . . . . .
H31 H -0.189578 0.684062 0.855130 0.070 Uiso 1 1 calc R U . . .
C50 C 0.1494(4) 0.0196(5) 0.2328(4) 0.0639(14) Uani 1 1 d . . . . .
H50 H 0.155850 0.079720 0.227261 0.077 Uiso 1 1 calc R U . . .
C37 C -0.1441(4) 0.7714(4) 0.6743(4) 0.0612(14) Uani 1 1 d . . . . .
H37 H -0.214218 0.772395 0.684837 0.073 Uiso 1 1 calc R U . . .
C21 C 1.1377(4) 0.1898(4) 0.8774(4) 0.0593(13) Uani 1 1 d . . . . .
H21 H 1.068104 0.201929 0.906855 0.071 Uiso 1 1 calc R U . . .
C19 C 1.2795(4) 0.2515(5) 0.7766(4) 0.0604(14) Uani 1 1 d . . . . .
C20 C 1.1684(4) 0.2758(5) 0.8183(4) 0.0628(14) Uani 1 1 d . . . . .
C15 C 1.0980(4) 0.3817(5) 0.7960(4) 0.0665(15) Uani 1 1 d . . . . .
C53 C 0.1272(5) -0.1584(5) 0.2483(5) 0.0681(15) Uani 1 1 d . . . . .
C35 C -0.0008(5) 0.8132(5) 0.5687(4) 0.0753(17) Uani 1 1 d . . . . .
H35 H 0.023921 0.844195 0.507338 0.090 Uiso 1 1 calc R U . . .
C30 C -0.0559(4) 0.6378(5) 0.9177(4) 0.0645(14) Uani 1 1 d . . . . .
H30 H -0.083951 0.610859 0.978854 0.077 Uiso 1 1 calc R U . . .
C24 C 1.3457(5) 0.1465(5) 0.7969(4) 0.0728(16) Uani 1 1 d . . . . .
H24 H 1.417040 0.129710 0.771175 0.087 Uiso 1 1 calc R U . . .
C16 C 1.1379(5) 0.4578(5) 0.7386(5) 0.0740(17) Uani 1 1 d . . . . .
H16 H 1.090756 0.527292 0.726036 0.089 Uiso 1 1 calc R U . . .
C55 C 0.2197(5) -0.2592(5) 0.3938(4) 0.0712(15) Uani 1 1 d . . . . .
H55 H 0.254245 -0.263595 0.440300 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1194(6) -0.2526(7) 0.2573(6) 0.088(2) Uani 1 1 d . . . . .
H58 H 0.085802 -0.251116 0.211823 0.106 Uiso 1 1 calc R U . . .
C36 C -0.1066(5) 0.8142(5) 0.5867(4) 0.0730(16) Uani 1 1 d . . . . .
H36 H -0.150923 0.844921 0.536996 0.088 Uiso 1 1 calc R U . . .
O7 O 0.3636(7) 0.7275(6) 0.5881(5) 0.153(3) Uani 1 1 d D . . . .
H7A H 0.375(11) 0.699(9) 0.648(3) 0.229 Uiso 1 1 d D U . . .
H7B H 0.407(10) 0.667(6) 0.577(9) 0.229 Uiso 1 1 d D U . . .
C22 C 1.2086(6) 0.0909(5) 0.8909(5) 0.089(2) Uani 1 1 d . . . . .
H22 H 1.185878 0.036142 0.928563 0.107 Uiso 1 1 calc R U . . .
C23 C 1.3125(5) 0.0679(6) 0.8513(5) 0.088(2) Uani 1 1 d . . . . .
H23 H 1.359578 -0.001270 0.861978 0.105 Uiso 1 1 calc R U . . .
C52 C 0.0889(5) -0.0672(6) 0.1728(5) 0.088(2) Uani 1 1 d . . . . .
H52 H 0.056325 -0.065798 0.126711 0.105 Uiso 1 1 calc R U . . .
C57 C 0.1597(6) -0.3422(7) 0.3302(7) 0.098(2) Uani 1 1 d . . . . .
H57 H 0.154574 -0.402530 0.334639 0.118 Uiso 1 1 calc R U . . .
C18 C 1.3161(5) 0.3312(6) 0.7185(6) 0.094(2) Uani 1 1 d . . . . .
H18 H 1.387539 0.315191 0.692924 0.113 Uiso 1 1 calc R U . . .
C51 C 0.0975(5) 0.0244(6) 0.1633(5) 0.0875(19) Uani 1 1 d . . . . .
H51 H 0.069775 0.086559 0.112393 0.105 Uiso 1 1 calc R U . . .
C56 C 0.2094(6) -0.3457(6) 0.3995(5) 0.091(2) Uani 1 1 d . . . . .
H56 H 0.235850 -0.408131 0.450412 0.109 Uiso 1 1 calc R U . . .
C17 C 1.2427(6) 0.4386(7) 0.6984(6) 0.104(3) Uani 1 1 d . . . . .
H17 H 1.265193 0.493217 0.659623 0.125 Uiso 1 1 calc R U . . .
C39 C 0.2066(10) 0.9135(7) 0.7727(9) 0.127(3) Uani 1 1 d . . . . .
C38 C 0.1575(9) 0.9442(9) 0.6886(8) 0.138(3) Uani 1 1 d . . . . .
H38A H 0.129350 0.893859 0.696136 0.206 Uiso 1 1 calc R U . . .
H38B H 0.211091 0.947707 0.636543 0.206 Uiso 1 1 calc R U . . .
H38C H 0.099256 1.011740 0.676626 0.206 Uiso 1 1 calc R U . . .
N8 N 0.2437(12) 0.8888(7) 0.8391(9) 0.212(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 O4 1.981(2) . ?
Cu1 O6 1.990(3) . ?
Cu1 N1 2.017(3) . ?
Cu1 N4 2.026(3) 1_565 ?
Cu1 O4 2.439(3) 2_667 ?
Cu2 O1 1.982(3) 2_656 ?
Cu2 O1 1.982(3) . ?
Cu2 N5 2.030(3) . ?
Cu2 N5 2.030(3) 2_656 ?
O4 C25 1.287(4) . ?
O6 C12 1.298(5) . ?
N4 C59 1.338(5) . ?
N4 C10 1.338(5) . ?
O3 C25 1.231(5) . ?
O1 C46 1.259(5) . ?
N1 C1 1.333(5) . ?
N1 C5 1.342(5) . ?
N5 C40 1.323(6) . ?
N5 C44 1.339(6) . ?
O5 C12 1.232(5) . ?
N3 C7 1.272(5) . ?
N3 N2 1.408(4) . ?
C59 C9 1.379(5) . ?
C59 H59 0.9300 . ?
N6 C45 1.261(5) . ?
N6 N6 1.425(6) 2_566 ?
O2 C46 1.244(6) . ?
N2 C6 1.278(5) . ?
C25 C26 1.483(5) . ?
C9 C8 1.391(6) . ?
C9 H9 0.9300 . ?
C8 C11 1.384(5) . ?
C8 C7 1.473(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C3 C2 1.384(6) . ?
C3 C4 1.386(6) . ?
C3 C6 1.468(5) . ?
C26 C27 1.313(6) . ?
C26 H26 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C42 C43 1.384(6) . ?
C42 C41 1.384(6) . ?
C42 C45 1.471(5) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C1 C2 1.387(5) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C41 C40 1.387(6) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C2 H2 0.9300 . ?
C12 C13 1.471(6) . ?
C27 C28 1.471(6) . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
C44 C43 1.382(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C33 C34 1.402(7) . ?
C33 C28 1.430(6) . ?
C33 C32 1.435(6) . ?
C48 C47 1.314(7) . ?
C48 C49 1.472(7) . ?
C48 H48 0.9300 . ?
C28 C29 1.377(6) . ?
C47 C46 1.493(6) . ?
C47 H47 0.9300 . ?
C43 H43 0.9300 . ?
C32 C31 1.400(7) . ?
C32 C37 1.417(7) . ?
C34 C35 1.373(7) . ?
C34 H34 0.9300 . ?
C29 C30 1.396(7) . ?
C29 H29 0.9300 . ?
C13 C14 1.287(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.509(7) . ?
C14 H14 0.9300 . ?
C49 C50 1.355(8) . ?
C49 C54 1.430(7) . ?
C54 C53 1.413(7) . ?
C54 C55 1.415(8) . ?
C31 C30 1.360(7) . ?
C31 H31 0.9300 . ?
C50 C51 1.406(8) . ?
C50 H50 0.9300 . ?
C37 C36 1.332(8) . ?
C37 H37 0.9300 . ?
C21 C22 1.347(8) . ?
C21 C20 1.423(8) . ?
C21 H21 0.9300 . ?
C19 C24 1.389(8) . ?
C19 C18 1.392(9) . ?
C19 C20 1.456(7) . ?
C20 C15 1.408(8) . ?
C15 C16 1.376(8) . ?
C53 C52 1.367(9) . ?
C53 C58 1.438(9) . ?
C35 C36 1.403(8) . ?
C35 H35 0.9300 . ?
C30 H30 0.9300 . ?
C24 C23 1.341(10) . ?
C24 H24 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C55 C56 1.358(8) . ?
C55 H55 0.9300 . ?
C58 C57 1.339(10) . ?
C58 H58 0.9300 . ?
C36 H36 0.9300 . ?
O7 H7A 0.88(2) . ?
O7 H7B 0.91(2) . ?
C22 C23 1.364(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C52 C51 1.402(9) . ?
C52 H52 0.9300 . ?
C57 C56 1.393(10) . ?
C57 H57 0.9300 . ?
C18 C17 1.438(10) . ?
C18 H18 0.9300 . ?
C51 H51 0.9300 . ?
C56 H56 0.9300 . ?
C17 H17 0.9300 . ?
C39 N8 1.116(12) . ?
C39 C38 1.432(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O4 Cu1 O6 176.27(11) . . ?
O4 Cu1 N1 90.32(11) . . ?
O6 Cu1 N1 88.98(12) . . ?
O4 Cu1 N4 91.92(11) . 1_565 ?
O6 Cu1 N4 89.09(11) . 1_565 ?
N1 Cu1 N4 174.77(12) . 1_565 ?
O4 Cu1 O4 76.41(10) . 2_667 ?
O6 Cu1 O4 99.94(10) . 2_667 ?
N1 Cu1 O4 90.92(11) . 2_667 ?
N4 Cu1 O4 94.21(10) 1_565 2_667 ?
O1 Cu2 O1 180.0 2_656 . ?
O1 Cu2 N5 89.95(12) 2_656 . ?
O1 Cu2 N5 90.06(12) . . ?
O1 Cu2 N5 90.05(12) 2_656 2_656 ?
O1 Cu2 N5 89.95(12) . 2_656 ?
N5 Cu2 N5 180.0 . 2_656 ?
C25 O4 Cu1 118.5(2) . . ?
C25 O4 Cu1 137.2(2) . 2_667 ?
Cu1 O4 Cu1 103.59(10) . 2_667 ?
C12 O6 Cu1 101.7(3) . . ?
C59 N4 C10 118.0(3) . . ?
C59 N4 Cu1 120.0(2) . 1_545 ?
C10 N4 Cu1 121.7(2) . 1_545 ?
C46 O1 Cu2 102.8(3) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cu1 122.0(2) . . ?
C5 N1 Cu1 120.0(3) . . ?
C40 N5 C44 118.0(3) . . ?
C40 N5 Cu2 119.7(3) . . ?
C44 N5 Cu2 122.1(3) . . ?
C7 N3 N2 111.2(3) . . ?
N4 C59 C9 122.9(3) . . ?
N4 C59 H59 118.6 . . ?
C9 C59 H59 118.6 . . ?
C45 N6 N6 112.4(4) . 2_566 ?
C6 N2 N3 112.0(3) . . ?
O3 C25 O4 123.0(4) . . ?
O3 C25 C26 122.3(4) . . ?
O4 C25 C26 114.6(3) . . ?
C59 C9 C8 119.1(4) . . ?
C59 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C8 C9 117.9(3) . . ?
C11 C8 C7 119.2(4) . . ?
C9 C8 C7 122.8(3) . . ?
N4 C10 C11 122.5(4) . . ?
N4 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 C6 120.4(4) . . ?
C4 C3 C6 121.8(3) . . ?
C27 C26 C25 124.2(4) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C43 C42 C41 117.8(4) . . ?
C43 C42 C45 122.6(4) . . ?
C41 C42 C45 119.6(4) . . ?
C10 C11 C8 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C8 C11 H11 120.2 . . ?
N3 C7 C8 121.5(4) . . ?
N3 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
N5 C40 C41 122.9(4) . . ?
N5 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O5 C12 O6 122.5(4) . . ?
O5 C12 C13 119.2(4) . . ?
O6 C12 C13 118.3(4) . . ?
C26 C27 C28 126.0(4) . . ?
C26 C27 H27 117.0 . . ?
C28 C27 H27 117.0 . . ?
N2 C6 C3 119.5(4) . . ?
N2 C6 H6 120.3 . . ?
C3 C6 H6 120.3 . . ?
N5 C44 C43 122.7(4) . . ?
N5 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
N6 C45 C42 121.6(4) . . ?
N6 C45 H45 119.2 . . ?
C42 C45 H45 119.2 . . ?
C34 C33 C28 123.6(4) . . ?
C34 C33 C32 118.1(4) . . ?
C28 C33 C32 118.3(4) . . ?
C47 C48 C49 124.4(5) . . ?
C47 C48 H48 117.8 . . ?
C49 C48 H48 117.8 . . ?
C29 C28 C33 119.0(4) . . ?
C29 C28 C27 120.4(4) . . ?
C33 C28 C27 120.6(4) . . ?
C48 C47 C46 125.5(5) . . ?
C48 C47 H47 117.2 . . ?
C46 C47 H47 117.2 . . ?
O2 C46 O1 121.9(4) . . ?
O2 C46 C47 121.2(5) . . ?
O1 C46 C47 116.9(4) . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C31 C32 C37 121.4(4) . . ?
C31 C32 C33 119.7(4) . . ?
C37 C32 C33 118.9(5) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C28 C29 C30 122.0(5) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C14 C13 C12 124.7(5) . . ?
C14 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C13 C14 C15 122.6(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C50 C49 C54 119.6(5) . . ?
C50 C49 C48 120.2(5) . . ?
C54 C49 C48 120.1(5) . . ?
C53 C54 C55 118.2(5) . . ?
C53 C54 C49 118.8(6) . . ?
C55 C54 C49 123.1(5) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C49 C50 C51 122.0(6) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C36 C37 C32 121.1(5) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C24 C19 C18 122.2(6) . . ?
C24 C19 C20 117.1(6) . . ?
C18 C19 C20 120.7(5) . . ?
C15 C20 C21 124.4(5) . . ?
C15 C20 C19 118.4(6) . . ?
C21 C20 C19 117.2(5) . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 C14 122.7(5) . . ?
C20 C15 C14 118.4(5) . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 C58 121.4(6) . . ?
C54 C53 C58 118.6(6) . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C23 C24 C19 123.7(6) . . ?
C23 C24 H24 118.1 . . ?
C19 C24 H24 118.1 . . ?
C15 C16 C17 124.7(6) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C58 C53 120.9(7) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
H7A O7 H7B 94(4) . . ?
C21 C22 C23 122.5(7) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C53 C52 C51 121.5(6) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C58 C57 C56 120.4(7) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C52 C51 C50 118.1(6) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C55 C56 C57 121.0(7) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C16 C17 C18 117.8(7) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N8 C39 C38 178.9(14) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N4 C59 C9 0.8(5) . . . . ?
Cu1 N4 C59 C9 -173.4(3) 1_545 . . . ?
C7 N3 N2 C6 172.4(4) . . . . ?
Cu1 O4 C25 O3 -6.9(5) . . . . ?
Cu1 O4 C25 O3 -175.3(3) 2_667 . . . ?
Cu1 O4 C25 C26 170.8(2) . . . . ?
Cu1 O4 C25 C26 2.4(5) 2_667 . . . ?
N4 C59 C9 C8 -1.1(6) . . . . ?
C59 C9 C8 C11 0.4(6) . . . . ?
C59 C9 C8 C7 179.6(4) . . . . ?
C59 N4 C10 C11 0.3(6) . . . . ?
Cu1 N4 C10 C11 174.4(3) 1_545 . . . ?
O3 C25 C26 C27 23.4(6) . . . . ?
O4 C25 C26 C27 -154.3(4) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C6 C3 C4 C5 -175.8(4) . . . . ?
N4 C10 C11 C8 -1.0(6) . . . . ?
C9 C8 C11 C10 0.6(6) . . . . ?
C7 C8 C11 C10 -178.7(4) . . . . ?
N2 N3 C7 C8 179.3(4) . . . . ?
C11 C8 C7 N3 175.3(4) . . . . ?
C9 C8 C7 N3 -3.9(6) . . . . ?
C5 N1 C1 C2 3.3(6) . . . . ?
Cu1 N1 C1 C2 -174.3(3) . . . . ?
C1 N1 C5 C4 -3.3(6) . . . . ?
Cu1 N1 C5 C4 174.4(3) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C43 C42 C41 C40 -1.1(6) . . . . ?
C45 C42 C41 C40 178.3(4) . . . . ?
C44 N5 C40 C41 1.6(6) . . . . ?
Cu2 N5 C40 C41 -174.6(3) . . . . ?
C42 C41 C40 N5 -0.9(7) . . . . ?
C4 C3 C2 C1 -2.0(6) . . . . ?
C6 C3 C2 C1 175.9(4) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
Cu1 O6 C12 O5 2.7(4) . . . . ?
Cu1 O6 C12 C13 -176.7(3) . . . . ?
C25 C26 C27 C28 174.0(4) . . . . ?
N3 N2 C6 C3 178.3(3) . . . . ?
C2 C3 C6 N2 -166.4(4) . . . . ?
C4 C3 C6 N2 11.4(6) . . . . ?
C40 N5 C44 C43 -0.4(6) . . . . ?
Cu2 N5 C44 C43 175.7(3) . . . . ?
N6 N6 C45 C42 179.1(4) 2_566 . . . ?
C43 C42 C45 N6 12.0(7) . . . . ?
C41 C42 C45 N6 -167.3(4) . . . . ?
C34 C33 C28 C29 178.4(5) . . . . ?
C32 C33 C28 C29 -1.8(6) . . . . ?
C34 C33 C28 C27 -3.0(7) . . . . ?
C32 C33 C28 C27 176.7(4) . . . . ?
C26 C27 C28 C29 -19.5(7) . . . . ?
C26 C27 C28 C33 162.0(4) . . . . ?
C49 C48 C47 C46 178.4(4) . . . . ?
Cu2 O1 C46 O2 2.6(5) . . . . ?
Cu2 O1 C46 C47 -177.9(3) . . . . ?
C48 C47 C46 O2 0.6(8) . . . . ?
C48 C47 C46 O1 -178.8(5) . . . . ?
N5 C44 C43 C42 -1.6(7) . . . . ?
C41 C42 C43 C44 2.3(6) . . . . ?
C45 C42 C43 C44 -177.1(4) . . . . ?
C34 C33 C32 C31 -178.8(4) . . . . ?
C28 C33 C32 C31 1.5(6) . . . . ?
C34 C33 C32 C37 0.7(7) . . . . ?
C28 C33 C32 C37 -179.0(4) . . . . ?
C28 C33 C34 C35 -179.6(5) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C28 C29 C30 0.8(8) . . . . ?
C27 C28 C29 C30 -177.8(5) . . . . ?
O5 C12 C13 C14 -171.1(5) . . . . ?
O6 C12 C13 C14 8.3(7) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C47 C48 C49 C50 -38.4(8) . . . . ?
C47 C48 C49 C54 139.3(5) . . . . ?
C50 C49 C54 C53 1.5(7) . . . . ?
C48 C49 C54 C53 -176.2(4) . . . . ?
C50 C49 C54 C55 179.5(5) . . . . ?
C48 C49 C54 C55 1.9(7) . . . . ?
C37 C32 C31 C30 -179.6(5) . . . . ?
C33 C32 C31 C30 -0.1(8) . . . . ?
C54 C49 C50 C51 -1.3(8) . . . . ?
C48 C49 C50 C51 176.4(5) . . . . ?
C31 C32 C37 C36 178.2(5) . . . . ?
C33 C32 C37 C36 -1.2(8) . . . . ?
C22 C21 C20 C15 176.3(5) . . . . ?
C22 C21 C20 C19 -1.9(8) . . . . ?
C24 C19 C20 C15 -177.4(5) . . . . ?
C18 C19 C20 C15 2.1(8) . . . . ?
C24 C19 C20 C21 0.9(7) . . . . ?
C18 C19 C20 C21 -179.6(5) . . . . ?
C21 C20 C15 C16 179.4(5) . . . . ?
C19 C20 C15 C16 -2.4(8) . . . . ?
C21 C20 C15 C14 -2.4(8) . . . . ?
C19 C20 C15 C14 175.8(4) . . . . ?
C13 C14 C15 C16 39.3(8) . . . . ?
C13 C14 C15 C20 -138.8(6) . . . . ?
C55 C54 C53 C52 -178.4(6) . . . . ?
C49 C54 C53 C52 -0.3(8) . . . . ?
C55 C54 C53 C58 -0.3(8) . . . . ?
C49 C54 C53 C58 177.8(5) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C32 C31 C30 C29 -1.0(8) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C18 C19 C24 C23 -178.9(6) . . . . ?
C20 C19 C24 C23 0.5(8) . . . . ?
C20 C15 C16 C17 1.8(10) . . . . ?
C14 C15 C16 C17 -176.3(6) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C49 C54 C55 C56 -178.3(5) . . . . ?
C52 C53 C58 C57 178.2(7) . . . . ?
C54 C53 C58 C57 0.1(9) . . . . ?
C32 C37 C36 C35 0.4(9) . . . . ?
C34 C35 C36 C37 1.0(10) . . . . ?
C20 C21 C22 C23 1.5(10) . . . . ?
C19 C24 C23 C22 -1.0(10) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C54 C53 C52 C51 -1.2(10) . . . . ?
C58 C53 C52 C51 -179.3(6) . . . . ?
C53 C58 C57 C56 0.6(11) . . . . ?
C24 C19 C18 C17 178.4(6) . . . . ?
C20 C19 C18 C17 -1.0(10) . . . . ?
C53 C52 C51 C50 1.4(10) . . . . ?
C49 C50 C51 C52 -0.2(9) . . . . ?
C54 C55 C56 C57 1.1(10) . . . . ?
C58 C57 C56 C55 -1.2(11) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C19 C18 C17 C16 0.3(11) . . . . ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.086

