# Electronic Supplementary Material (ESI) for RSC 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_Cu_CP
_database_code_depnum_ccdc_archive 'CCDC 2128376'
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cu2 N4 O13'
_chemical_formula_weight         907.81

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   17.347(2)
_cell_length_b                   10.9004(12)
_cell_length_c                   19.960(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.553(4)
_cell_angle_gamma                90.00
_cell_volume                     3721.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    60943
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      28.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58529
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.33
_reflns_number_total             9255
_reflns_number_gt                6620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+2.5454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9255
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.262785(17) 0.09528(2) 0.038193(14) 0.02316(8) Uani 1 1 d . . .
O1W O 0.31000(10) 0.09577(14) 0.13386(8) 0.0280(4) Uani 1 1 d . . .
H1WA H 0.3221 0.0454 0.1664 0.034 Uiso 1 1 d R . .
H1WB H 0.3142 0.1678 0.1505 0.034 Uiso 1 1 d R . .
N1 N 0.22298(12) 0.09378(17) -0.06109(10) 0.0272(4) Uani 1 1 d . . .
O1 O 0.25216(12) 0.27099(15) 0.04170(9) 0.0366(4) Uani 1 1 d . . .
C1 C 0.14869(17) 0.0631(3) -0.08588(14) 0.0377(6) Uani 1 1 d . . .
H1A H 0.1153 0.0410 -0.0560 0.045 Uiso 1 1 calc R . .
Cu2 Cu 0.524372(17) 0.09609(2) -0.837523(14) 0.02245(8) Uani 1 1 d . . .
O2W O 0.64007(10) 0.10195(15) -0.87127(9) 0.0323(4) Uani 1 1 d . . .
H2WA H 0.6846 0.1172 -0.8479 0.039 Uiso 1 1 d R . .
H2WB H 0.6474 0.0714 -0.9089 0.039 Uiso 1 1 d R . .
O2 O 0.37245(12) 0.27929(16) 0.01684(10) 0.0431(5) Uani 1 1 d . . .
N2 N 0.56191(12) 0.10065(17) -0.73574(10) 0.0277(4) Uani 1 1 d . . .
C2 C 0.12111(17) 0.0637(3) -0.15441(15) 0.0426(7) Uani 1 1 d . . .
H2A H 0.0693 0.0427 -0.1703 0.051 Uiso 1 1 calc R . .
O3 O 0.36641(12) 0.91552(15) 0.01309(9) 0.0353(4) Uani 1 1 d . . .
O3W O 0.47251(10) 0.09361(14) -0.93378(8) 0.0295(4) Uani 1 1 d . . .
H3WA H 0.4622 0.1498 -0.9634 0.035 Uiso 1 1 d R . .
H3WB H 0.4490 0.0289 -0.9497 0.035 Uiso 1 1 d R . .
N3 N 0.30388(13) 0.1580(2) -0.21383(10) 0.0333(5) Uani 1 1 d . . .
H3B H 0.3519 0.1529 -0.1946 0.040 Uiso 1 1 calc R . .
C3 C 0.16971(17) 0.0955(2) -0.20020(14) 0.0385(6) Uani 1 1 d . . .
H3A H 0.1513 0.0964 -0.2467 0.046 Uiso 1 1 calc R . .
O4 O 0.25052(11) 0.91873(14) 0.04537(9) 0.0305(4) Uani 1 1 d . . .
N4 N 0.47442(15) 0.1439(3) -0.58403(12) 0.0513(7) Uani 1 1 d . A .
H4A H 0.4285 0.1194 -0.6020 0.062 Uiso 1 1 calc R . .
C4 C 0.24738(15) 0.1262(2) -0.17435(12) 0.0296(5) Uani 1 1 d . . .
O5 O 0.52943(10) -0.08600(14) -0.83653(9) 0.0290(4) Uani 1 1 d . . .
C5 C 0.27055(15) 0.1247(2) -0.10437(12) 0.0272(5) Uani 1 1 d . . .
H5A H 0.3218 0.1464 -0.0868 0.033 Uiso 1 1 calc R . .
O6 O 0.40970(11) -0.07878(16) -0.81197(10) 0.0393(5) Uani 1 1 d . . .
C6 C 0.29043(17) 0.1960(2) -0.27926(13) 0.0365(6) Uani 1 1 d . . .
O7 O 0.40057(11) -0.72490(16) -0.81033(10) 0.0377(4) Uani 1 1 d . . .
C7 C 0.36217(16) 0.2236(3) -0.30999(13) 0.0373(6) Uani 1 1 d . . .
H7A H 0.4021 0.1631 -0.2942 0.045 Uiso 1 1 calc R . .
H7B H 0.3823 0.3034 -0.2943 0.045 Uiso 1 1 calc R . .
C8 C 0.34652(16) 0.2232(3) -0.38744(12) 0.0352(6) Uani 1 1 d . . .
H8A H 0.3158 0.1514 -0.4033 0.042 Uiso 1 1 calc R . .
H8B H 0.3162 0.2953 -0.4035 0.042 Uiso 1 1 calc R . .
O8 O 0.51972(10) -0.72442(15) -0.83810(9) 0.0323(4) Uani 1 1 d . . .
O9 O 0.22396(13) 0.2050(3) -0.31130(11) 0.0662(8) Uani 1 1 d . . .
C9 C 0.42138(16) 0.2223(3) -0.41691(13) 0.0416(7) Uani 1 1 d . . .
H9A H 0.4550 0.1573 -0.3956 0.050 Uiso 1 1 calc R . .
H9B H 0.4484 0.2996 -0.4066 0.050 Uiso 1 1 calc R . .
C10 C 0.40670(18) 0.2031(4) -0.49333(14) 0.0528(8) Uani 1 1 d . A .
H10A H 0.3762 0.1289 -0.5038 0.063 Uiso 1 1 calc R . .
H10B H 0.3762 0.2713 -0.5148 0.063 Uiso 1 1 calc R . .
O10 O 0.5376(4) 0.2632(10) -0.5030(4) 0.078(4) Uani 0.578(17) 1 d P A 1
O10' O 0.5463(4) 0.157(2) -0.4802(4) 0.099(7) Uani 0.422(17) 1 d P A 2
C11 C 0.4809(2) 0.1930(5) -0.52218(17) 0.0739(13) Uani 1 1 d . . .
C12 C 0.53346(17) 0.1274(3) -0.62323(13) 0.0362(6) Uani 1 1 d . . .
C13 C 0.61266(17) 0.1213(3) -0.59655(13) 0.0387(6) Uani 1 1 d . A .
H13A H 0.6300 0.1285 -0.5501 0.046 Uiso 1 1 calc R . .
C14 C 0.66496(17) 0.1043(2) -0.64082(14) 0.0370(6) Uani 1 1 d . . .
H14A H 0.7182 0.0987 -0.6243 0.044 Uiso 1 1 calc R A .
C15 C 0.63807(16) 0.0955(2) -0.70969(14) 0.0328(6) Uani 1 1 d . A .
H15A H 0.6741 0.0857 -0.7390 0.039 Uiso 1 1 calc R . .
C16 C 0.51071(16) 0.1156(2) -0.69334(13) 0.0330(6) Uani 1 1 d . A .
H16A H 0.4577 0.1183 -0.7112 0.040 Uiso 1 1 calc R . .
C17 C 0.31361(17) 0.3293(2) 0.03263(12) 0.0312(6) Uani 1 1 d . . .
C18 C 0.31157(15) 0.4670(2) 0.03867(12) 0.0262(5) Uani 1 1 d . . .
C19 C 0.34736(16) 0.5324(2) -0.00608(13) 0.0327(6) Uani 1 1 d . . .
H19A H 0.3718 0.4906 -0.0374 0.039 Uiso 1 1 calc R . .
C20 C 0.34796(16) 0.6610(2) -0.00565(13) 0.0315(6) Uani 1 1 d . . .
H20A H 0.3727 0.7033 -0.0366 0.038 Uiso 1 1 calc R . .
C21 C 0.31253(14) 0.7249(2) 0.03984(11) 0.0245(5) Uani 1 1 d . . .
C22 C 0.31101(15) 0.8625(2) 0.03313(11) 0.0248(5) Uani 1 1 d . . .
C23 C 0.27775(13) 0.6614(2) 0.09010(11) 0.0225(5) Uani 1 1 d . . .
C24 C 0.24755(14) 0.7225(2) 0.14330(12) 0.0286(5) Uani 1 1 d . . .
H24A H 0.2483 0.8077 0.1449 0.034 Uiso 1 1 calc R . .
C25 C 0.21758(16) 0.6590(2) 0.19199(13) 0.0332(6) Uani 1 1 d . . .
H25A H 0.1990 0.7010 0.2266 0.040 Uiso 1 1 calc R . .
C26 C 0.21470(16) 0.5301(2) 0.18976(14) 0.0367(6) Uani 1 1 d . . .
H26A H 0.1935 0.4874 0.2227 0.044 Uiso 1 1 calc R . .
C27 C 0.24262(16) 0.4671(2) 0.14000(13) 0.0326(6) Uani 1 1 d . . .
H27A H 0.2399 0.3819 0.1393 0.039 Uiso 1 1 calc R . .
C28 C 0.27612(14) 0.5298(2) 0.08882(11) 0.0239(5) Uani 1 1 d . . .
C29 C 0.46784(15) -0.1367(2) -0.82139(12) 0.0261(5) Uani 1 1 d . . .
C30 C 0.46931(14) -0.2748(2) -0.81565(12) 0.0241(5) Uani 1 1 d . . .
C31 C 0.43684(13) -0.3368(2) -0.76357(11) 0.0229(5) Uani 1 1 d . . .
C32 C 0.40964(15) -0.2737(2) -0.70985(13) 0.0320(5) Uani 1 1 d . . .
H32A H 0.4100 -0.1884 -0.7094 0.038 Uiso 1 1 calc R . .
C33 C 0.38305(17) -0.3350(3) -0.65909(14) 0.0381(6) Uani 1 1 d . . .
H33A H 0.3661 -0.2916 -0.6241 0.046 Uiso 1 1 calc R . .
C34 C 0.38099(17) -0.4633(3) -0.65912(14) 0.0399(6) Uani 1 1 d . . .
H34A H 0.3625 -0.5045 -0.6242 0.048 Uiso 1 1 calc R . .
C35 C 0.40581(15) -0.5286(2) -0.70973(13) 0.0319(5) Uani 1 1 d . . .
H35A H 0.4037 -0.6138 -0.7091 0.038 Uiso 1 1 calc R . .
C36 C 0.43488(13) -0.4678(2) -0.76344(11) 0.0230(5) Uani 1 1 d . . .
C37 C 0.46560(14) -0.5332(2) -0.81522(12) 0.0246(5) Uani 1 1 d . . .
C38 C 0.49897(15) -0.4704(2) -0.86257(13) 0.0303(5) Uani 1 1 d . . .
H38A H 0.5208 -0.5137 -0.8950 0.036 Uiso 1 1 calc R . .
C39 C 0.50080(16) -0.3412(2) -0.86296(13) 0.0313(5) Uani 1 1 d . . .
H39A H 0.5236 -0.3004 -0.8956 0.038 Uiso 1 1 calc R . .
C40 C 0.46042(15) -0.6715(2) -0.82156(12) 0.0273(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 O1 1.9265(17) . ?
Cu1 O4 1.9441(16) 1_545 ?
Cu1 O1W 1.9489(16) . ?
Cu1 N1 1.988(2) . ?
N1 C5 1.333(3) . ?
N1 C1 1.344(3) . ?
O1 C17 1.280(3) . ?
C1 C2 1.372(4) . ?
Cu2 O8 1.9581(17) 1_565 ?
Cu2 O3W 1.9818(17) . ?
Cu2 O5 1.9868(16) . ?
Cu2 N2 2.029(2) . ?
Cu2 O2W 2.2214(18) . ?
O2 C17 1.243(3) . ?
N2 C16 1.335(3) . ?
N2 C15 1.338(3) . ?
C2 C3 1.386(4) . ?
O3 C22 1.243(3) . ?
N3 C6 1.353(3) . ?
N3 C4 1.399(3) . ?
C3 C4 1.401(4) . ?
O4 C22 1.274(3) . ?
O4 Cu1 1.9440(16) 1_565 ?
N4 C11 1.333(4) . ?
N4 C12 1.400(4) . ?
C4 C5 1.388(3) . ?
O5 C29 1.283(3) . ?
O6 C29 1.231(3) . ?
C6 O9 1.226(3) . ?
C6 C7 1.506(4) . ?
O7 C40 1.243(3) . ?
C7 C8 1.525(3) . ?
C8 C9 1.512(4) . ?
O8 C40 1.270(3) . ?
O8 Cu2 1.9581(16) 1_545 ?
C9 C10 1.519(4) . ?
C10 C11 1.499(4) . ?
O10 C11 1.255(6) . ?
O10' C11 1.352(9) . ?
C12 C13 1.390(4) . ?
C12 C16 1.395(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.380(4) . ?
C17 C18 1.506(3) . ?
C18 C19 1.369(3) . ?
C18 C28 1.433(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.369(3) . ?
C21 C23 1.432(3) . ?
C21 C22 1.505(3) . ?
C23 C24 1.424(3) . ?
C23 C28 1.435(3) . ?
C24 C25 1.364(3) . ?
C25 C26 1.406(4) . ?
C26 C27 1.361(4) . ?
C27 C28 1.430(3) . ?
C29 C30 1.510(3) . ?
C30 C39 1.373(3) . ?
C30 C31 1.431(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.428(3) . ?
C32 C33 1.357(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.362(4) . ?
C35 C36 1.422(3) . ?
C36 C37 1.429(3) . ?
C37 C38 1.371(3) . ?
C37 C40 1.514(3) . ?
C38 C39 1.409(3) . ?

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 O4 165.73(8) . 1_545 ?
O1 Cu1 O1W 89.36(7) . . ?
O4 Cu1 O1W 87.93(7) 1_545 . ?
O1 Cu1 N1 91.43(7) . . ?
O4 Cu1 N1 92.36(8) 1_545 . ?
O1W Cu1 N1 175.54(8) . . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Cu1 119.60(17) . . ?
C1 N1 Cu1 121.49(18) . . ?
C17 O1 Cu1 113.69(16) . . ?
N1 C1 C2 121.3(3) . . ?
O8 Cu2 O3W 89.79(7) 1_565 . ?
O8 Cu2 O5 179.73(8) 1_565 . ?
O3W Cu2 O5 90.47(7) . . ?
O8 Cu2 N2 89.28(7) 1_565 . ?
O3W Cu2 N2 171.84(8) . . ?
O5 Cu2 N2 90.47(7) . . ?
O8 Cu2 O2W 90.46(7) 1_565 . ?
O3W Cu2 O2W 89.66(7) . . ?
O5 Cu2 O2W 89.49(7) . . ?
N2 Cu2 O2W 98.45(8) . . ?
C16 N2 C15 118.5(2) . . ?
C16 N2 Cu2 120.08(17) . . ?
C15 N2 Cu2 121.35(17) . . ?
C1 C2 C3 120.6(3) . . ?
C6 N3 C4 126.5(2) . . ?
C2 C3 C4 118.0(2) . . ?
C22 O4 Cu1 111.04(15) . 1_565 ?
C11 N4 C12 127.7(3) . . ?
C5 C4 N3 117.2(2) . . ?
C5 C4 C3 117.9(2) . . ?
N3 C4 C3 124.9(2) . . ?
C29 O5 Cu2 113.30(15) . . ?
N1 C5 C4 123.2(2) . . ?
O9 C6 N3 121.6(3) . . ?
O9 C6 C7 122.7(2) . . ?
N3 C6 C7 115.6(2) . . ?
C6 C7 C8 113.1(2) . . ?
C9 C8 C7 112.0(2) . . ?
C40 O8 Cu2 119.14(15) . 1_545 ?
C8 C9 C10 112.3(2) . . ?
C11 C10 C9 112.6(3) . . ?
O10 C11 N4 117.9(4) . . ?
O10 C11 O10' 56.9(6) . . ?
N4 C11 O10' 113.0(6) . . ?
O10 C11 C10 121.2(4) . . ?
N4 C11 C10 116.1(3) . . ?
O10' C11 C10 118.0(5) . . ?
N4 C12 C13 124.1(2) . . ?
N4 C12 C16 117.5(3) . . ?
C13 C12 C16 118.5(3) . . ?
C14 C13 C12 118.3(2) . . ?
C13 C14 C15 119.9(3) . . ?
N2 C15 C14 122.2(3) . . ?
N2 C16 C12 122.7(2) . . ?
O2 C17 O1 123.8(2) . . ?
O2 C17 C18 119.2(2) . . ?
O1 C17 C18 116.9(2) . . ?
C19 C18 C28 120.0(2) . . ?
C19 C18 C17 116.6(2) . . ?
C28 C18 C17 123.4(2) . . ?
C18 C19 C20 121.3(2) . . ?
C21 C20 C19 120.6(2) . . ?
C20 C21 C23 120.5(2) . . ?
C20 C21 C22 116.8(2) . . ?
C23 C21 C22 122.7(2) . . ?
O3 C22 O4 122.9(2) . . ?
O3 C22 C21 119.3(2) . . ?
O4 C22 C21 117.7(2) . . ?
C24 C23 C21 123.1(2) . . ?
C24 C23 C28 118.1(2) . . ?
C21 C23 C28 118.7(2) . . ?
C25 C24 C23 121.7(2) . . ?
C24 C25 C26 120.0(2) . . ?
C27 C26 C25 120.8(2) . . ?
C26 C27 C28 121.1(2) . . ?
C23 C28 C27 118.3(2) . . ?
C23 C28 C18 118.8(2) . . ?
C27 C28 C18 122.9(2) . . ?
O6 C29 O5 123.4(2) . . ?
O6 C29 C30 120.3(2) . . ?
O5 C29 C30 116.3(2) . . ?
C39 C30 C31 120.0(2) . . ?
C39 C30 C29 118.5(2) . . ?
C31 C30 C29 121.5(2) . . ?
C32 C31 C36 118.2(2) . . ?
C32 C31 C30 122.7(2) . . ?
C36 C31 C30 119.0(2) . . ?
C33 C32 C31 121.5(2) . . ?
C32 C33 C34 120.3(2) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 120.7(2) . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C37 122.3(2) . . ?
C31 C36 C37 119.1(2) . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 C40 117.8(2) . . ?
C36 C37 C40 122.2(2) . . ?
C37 C38 C39 121.0(2) . . ?
C30 C39 C38 120.7(2) . . ?
O7 C40 O8 124.8(2) . . ?
O7 C40 C37 119.4(2) . . ?
O8 C40 C37 115.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.073



