# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1565725'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Cu N O8'
_chemical_formula_weight         389.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   7.722(3)
_cell_length_b                   10.406(4)
_cell_length_c                   10.430(4)
_cell_angle_alpha                104.916(4)
_cell_angle_beta                 103.692(4)
_cell_angle_gamma                100.579(4)
_cell_volume                     759.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1624
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      16.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.482
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5991
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             2658
_reflns_number_gt                2086
_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    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0696P)²+0.6659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2658
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_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 0.23394(8) 0.05941(5) 0.17275(5) 0.0298(2) Uani 1 1 d . . . . .
O1 O 0.2252(5) 0.1846(3) 0.3438(3) 0.0348(8) Uani 1 1 d . . . . .
O7 O 0.2067(5) -0.0792(3) -0.0035(3) 0.0474(10) Uani 1 1 d . . . . .
H7A H 0.1808 -0.1586 0.0061 0.071 Uiso 1 1 d R U . . .
H7B H 0.1504 -0.0604 -0.0802 0.071 Uiso 1 1 d R U . . .
O4 O -0.1415(5) 0.0852(3) 0.7567(3) 0.0474(10) Uani 1 1 d . . . . .
O3 O -0.1067(5) 0.2838(3) 0.9173(3) 0.0388(8) Uani 1 1 d . . . . .
O5 O 0.2436(5) 0.4679(3) 0.4745(3) 0.0355(8) Uani 1 1 d . . . . .
O2 O -0.0817(5) 0.1375(4) 0.2766(3) 0.0460(9) Uani 1 1 d . . . . .
O6 O 0.5433(5) 0.0485(4) 0.2739(5) 0.0627(11) Uani 1 1 d . . . . .
H6A H 0.6008 0.0366 0.2124 0.094 Uiso 1 1 d R U . . .
H6B H 0.5388 -0.0190 0.3071 0.094 Uiso 1 1 d R U . . .
N1 N 0.3160(5) 0.2175(4) 0.1045(4) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.3467(7) 0.4517(5) 0.1067(5) 0.0365(12) Uani 1 1 d . . . . .
H4 H 0.3166 0.5343 0.1381 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1651(6) 0.4162(4) 0.5619(4) 0.0251(9) Uani 1 1 d . . . . .
C6 C -0.0064(6) 0.2864(4) 0.7195(4) 0.0270(10) Uani 1 1 d . . . . .
C3 C 0.4597(6) 0.4408(4) 0.0205(5) 0.0277(10) Uani 1 1 d . . . . .
C10 C 0.1580(6) 0.4929(5) 0.6891(5) 0.0301(10) Uani 1 1 d . . . . .
H10 H 0.2104 0.5876 0.7222 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0721(7) 0.1924(4) 0.3647(5) 0.0291(10) Uani 1 1 d . . . . .
C7 C -0.0031(6) 0.2121(4) 0.5899(4) 0.0292(10) Uani 1 1 d . . . . .
H7 H -0.0576 0.1178 0.5562 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0726(6) 0.4287(5) 0.7674(4) 0.0289(10) Uani 1 1 d . . . . .
H11 H 0.0678 0.4809 0.8529 0.035 Uiso 1 1 calc R U . . .
C12 C -0.0904(6) 0.2157(5) 0.8061(4) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.4225(7) 0.2065(5) 0.0203(6) 0.0432(13) Uani 1 1 d . . . . .
H1 H 0.4491 0.1224 -0.0110 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0795(6) 0.2743(4) 0.5084(4) 0.0259(10) Uani 1 1 d . . . . .
C5 C 0.2795(7) 0.3401(5) 0.1455(5) 0.0350(11) Uani 1 1 d . . . . .
H5 H 0.2046 0.3504 0.2034 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4945(8) 0.3131(5) -0.0221(6) 0.0446(13) Uani 1 1 d . . . . .
H2 H 0.5681 0.2995 -0.0806 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3439(7) 0.6099(5) 0.5248(6) 0.0400(12) Uani 1 1 d . . . . .
H14A H 0.4030 0.6305 0.4586 0.060 Uiso 1 1 calc R U . . .
H14B H 0.4357 0.6279 0.6119 0.060 Uiso 1 1 calc R U . . .
H14C H 0.2604 0.6666 0.5377 0.060 Uiso 1 1 calc R U . . .
O8 O 0.5482(12) -0.1309(11) 0.3955(10) 0.222(5) Uani 1 1 d . . . . .
H8A H 0.5008 -0.1368 0.4570 0.333 Uiso 1 1 d R U . . .
H8B H 0.5640 -0.2140 0.3569 0.333 Uiso 1 1 d 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
Cu1 O4 1.934(3) 2_556 ?
Cu1 O1 1.944(3) . ?
Cu1 O7 1.961(3) . ?
Cu1 N1 2.012(4) . ?
Cu1 O6 2.409(4) . ?
O1 C13 1.265(6) . ?
O7 H7A 0.8511 . ?
O7 H7B 0.9030 . ?
O4 C12 1.270(5) . ?
O4 Cu1 1.934(3) 2_556 ?
O3 C12 1.242(5) . ?
O5 C9 1.372(5) . ?
O5 C14 1.431(6) . ?
O2 C13 1.243(6) . ?
O6 H6A 0.8588 . ?
O6 H6B 0.8581 . ?
N1 C1 1.336(6) . ?
N1 C5 1.341(6) . ?
C4 C5 1.380(6) . ?
C4 C3 1.392(6) . ?
C4 H4 0.9300 . ?
C9 C10 1.380(6) . ?
C9 C8 1.404(6) . ?
C6 C7 1.382(6) . ?
C6 C11 1.399(6) . ?
C6 C12 1.490(6) . ?
C3 C2 1.385(6) . ?
C3 C3 1.484(8) 2_665 ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C13 C8 1.503(6) . ?
C7 C8 1.392(6) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C1 C2 1.370(7) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O8 H8A 0.8198 . ?
O8 H8B 0.8979 . ?

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 O1 85.25(13) 2_556 . ?
O4 Cu1 O7 89.89(14) 2_556 . ?
O1 Cu1 O7 172.00(14) . . ?
O4 Cu1 N1 175.49(15) 2_556 . ?
O1 Cu1 N1 91.41(14) . . ?
O7 Cu1 N1 93.09(14) . . ?
O4 Cu1 O6 89.03(16) 2_556 . ?
O1 Cu1 O6 93.59(15) . . ?
O7 Cu1 O6 92.67(16) . . ?
N1 Cu1 O6 94.21(15) . . ?
C13 O1 Cu1 120.6(3) . . ?
Cu1 O7 H7A 108.5 . . ?
Cu1 O7 H7B 114.7 . . ?
H7A O7 H7B 122.8 . . ?
C12 O4 Cu1 133.7(3) . 2_556 ?
C9 O5 C14 117.7(4) . . ?
Cu1 O6 H6A 110.6 . . ?
Cu1 O6 H6B 109.3 . . ?
H6A O6 H6B 109.1 . . ?
C1 N1 C5 116.3(4) . . ?
C1 N1 Cu1 120.0(3) . . ?
C5 N1 Cu1 123.6(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O5 C9 C10 125.3(4) . . ?
O5 C9 C8 114.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C7 C6 C11 118.3(4) . . ?
C7 C6 C12 120.5(4) . . ?
C11 C6 C12 121.1(4) . . ?
C2 C3 C4 115.5(4) . . ?
C2 C3 C3 122.4(5) . 2_665 ?
C4 C3 C3 122.0(5) . 2_665 ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
O2 C13 O1 125.2(4) . . ?
O2 C13 C8 118.3(4) . . ?
O1 C13 C8 116.6(4) . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
O3 C12 O4 124.7(4) . . ?
O3 C12 C6 120.4(4) . . ?
O4 C12 C6 114.9(4) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 C13 120.8(4) . . ?
C9 C8 C13 120.8(4) . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H8A O8 H8B 107.7 . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1565727'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H45.01 Cu5 N4 O24'
_chemical_formula_weight         1475.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   25.368(5)
_cell_length_b                   16.900(3)
_cell_length_c                   14.759(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.855(3)
_cell_angle_gamma                90
_cell_volume                     6282(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1106
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      17.41

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.747
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17409
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5511
_reflns_number_gt                2326
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1155P)²] 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         5511
_refine_ls_number_parameters     494
_refine_ls_number_restraints     763
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.000
_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 0.22876(6) 0.07254(6) 0.56319(8) 0.0523(5) Uani 1 1 d D . . . .
Cu2 Cu 0.2500 0.2500 0.5000 0.0440(5) Uani 1 2 d S . P A .
Cu3 Cu 0.13869(6) 0.20231(7) 0.56851(10) 0.0641(5) Uani 1 1 d . . . . .
O11 O 0.2153(3) 0.1857(3) 0.5851(4) 0.0390(17) Uani 1 1 d . . . . .
O2 O 0.2045(3) 0.2049(4) 0.3948(4) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.1974(3) 0.0786(3) 0.4356(4) 0.058(2) Uani 1 1 d . . . . .
O6 O 0.2369(3) 0.5539(4) 0.8156(5) 0.068(2) Uani 1 1 d . . . . .
O7 O 0.2325(3) 0.6722(4) 0.7476(4) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.0768(3) 0.0575(4) 0.0403(5) 0.071(2) Uani 1 1 d . . . . .
O4 O 0.1328(3) -0.0907(4) 0.0892(6) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.0934(6) -0.1117(6) 0.2048(8) 0.161(6) Uani 1 1 d . . . . .
N1 N 0.2305(5) -0.0493(5) 0.5481(9) 0.048(3) Uani 0.520(9) 1 d DG U P A 1
C23 C 0.2521(5) -0.0995(7) 0.6173(7) 0.049(3) Uani 0.520(9) 1 d G U P A 1
H23 H 0.2639 -0.0792 0.6748 0.059 Uiso 0.520(9) 1 calc R U P A 1
C22 C 0.2562(6) -0.1801(6) 0.6007(8) 0.048(3) Uani 0.520(9) 1 d G U P A 1
H22 H 0.2707 -0.2137 0.6471 0.058 Uiso 0.520(9) 1 calc R U P A 1
C21 C 0.2386(6) -0.2105(5) 0.5149(9) 0.052(3) Uani 0.520(9) 1 d G U P A 1
C20 C 0.2169(6) -0.1603(8) 0.4457(7) 0.050(3) Uani 0.520(9) 1 d G U P A 1
H20 H 0.2052 -0.1806 0.3883 0.060 Uiso 0.520(9) 1 calc R U P A 1
C19 C 0.2129(6) -0.0797(7) 0.4623(8) 0.050(3) Uani 0.520(9) 1 d G U P A 1
H19 H 0.1984 -0.0461 0.4160 0.059 Uiso 0.520(9) 1 calc R U P A 1
N2 N 0.0817(3) 0.2016(5) 0.4620(6) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.1477(4) 0.1748(6) 0.2255(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.1586 0.2264 0.2388 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0167(4) 0.1983(6) 0.2952(7) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.1205(4) 0.0202(6) 0.1804(6) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.1608(4) 0.1159(5) 0.2895(6) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.2205(4) 0.6013(6) 0.7499(6) 0.049(3) Uani 1 1 d D . . . .
C10 C 0.1808(6) 0.5646(10) 0.6795(11) 0.052(3) Uani 0.493(7) 1 d DG U P B 1
C11 C 0.1869(7) 0.4857(10) 0.6559(13) 0.054(3) Uani 0.493(7) 1 d G U P B 1
H11A H 0.2160 0.4571 0.6825 0.064 Uiso 0.493(7) 1 calc R U P B 1
C12 C 0.1494(7) 0.4498(7) 0.5926(12) 0.059(3) Uani 0.493(7) 1 d DG U P B 1
C13 C 0.1059(6) 0.4926(8) 0.5529(10) 0.066(3) Uani 0.493(7) 1 d DG U P B 1
C14 C 0.0998(5) 0.5715(8) 0.5765(10) 0.063(3) Uani 0.493(7) 1 d G U P B 1
H14 H 0.0707 0.6001 0.5499 0.075 Uiso 0.493(7) 1 calc R U P B 1
C15 C 0.1373(7) 0.6074(6) 0.6398(10) 0.059(3) Uani 0.493(7) 1 d G U P B 1
H15 H 0.1332 0.6602 0.6556 0.071 Uiso 0.493(7) 1 calc R U P B 1
C7 C 0.1900(4) 0.1345(5) 0.3809(6) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.1479(4) 0.0393(6) 0.2649(6) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.1579 -0.0012 0.3061 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1144(5) -0.0653(7) 0.1528(9) 0.065(4) Uani 1 1 d . . . . .
C28 C 0.0614(4) 0.1347(7) 0.4254(7) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.0693 0.0877 0.4569 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1058(4) 0.0812(6) 0.1197(7) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.0298(4) 0.1313(6) 0.3446(7) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.0169 0.0827 0.3224 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1188(4) 0.1584(6) 0.1424(7) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.1082 0.1992 0.1020 0.070 Uiso 1 1 calc R U . . .
C25 C 0.0388(6) 0.2684(7) 0.3332(9) 0.095(5) Uani 1 1 d . . . . .
H25 H 0.0324 0.3161 0.3024 0.114 Uiso 1 1 calc R U . . .
C9 C 0.0608(5) 0.1159(8) -0.0260(8) 0.090(4) Uani 1 1 d . . . . .
H9A H 0.0391 0.0920 -0.0764 0.136 Uiso 1 1 calc R U . . .
H9B H 0.0917 0.1390 -0.0472 0.136 Uiso 1 1 calc R U . . .
H9C H 0.0409 0.1562 0.0005 0.136 Uiso 1 1 calc R U . . .
C24 C 0.0694(6) 0.2669(7) 0.4146(9) 0.096(5) Uani 1 1 d . . . . .
H24 H 0.0826 0.3147 0.4389 0.115 Uiso 1 1 calc R U . . .
O8 O 0.1366(3) 0.3155(5) 0.5929(6) 0.082(3) Uani 1 1 d D . . . .
O9 O 0.1899(4) 0.3546(5) 0.4968(6) 0.084(3) Uani 1 1 d . . . . .
O10 O 0.0697(6) 0.4535(9) 0.4870(12) 0.078(3) Uani 0.493(7) 1 d D U P B 1
C17 C 0.1612(6) 0.3685(6) 0.5576(10) 0.073(4) Uani 1 1 d D . . . .
C18 C 0.0165(7) 0.4890(16) 0.4611(17) 0.096(5) Uani 0.493(7) 1 d D U P B 1
H18A H -0.0042 0.4522 0.4209 0.115 Uiso 0.493(7) 1 calc R U P B 1
H18B H 0.0211 0.5366 0.4261 0.115 Uiso 0.493(7) 1 calc R U P B 1
O1W O 0.0000 0.0449(12) 0.7500 0.215(10) Uani 1 2 d S T P . .
H1WA H -0.0243 0.0418 0.8020 0.322 Uiso 0.5 1 d R U P . .
H1WB H 0.0144 0.0903 0.7529 0.322 Uiso 0.5 1 d R U P . .
O2W O 0.0964(11) 0.2660(16) 0.8126(11) 0.212(13) Uani 0.5 1 d D U P . .
H2WA H 0.0948 0.2768 0.8685 0.317 Uiso 0.5 1 d R U P . .
H2WB H 0.0704 0.2877 0.7801 0.317 Uiso 0.5 1 d R U P . .
H11 H 0.236(3) 0.190(4) 0.636(5) 0.007(19) Uiso 1 1 d . . . . .
O10A O 0.1048(7) 0.4645(8) 0.4380(10) 0.075(3) Uani 0.507(7) 1 d D U P B 2
C18A C 0.0878(12) 0.5050(15) 0.3549(13) 0.111(8) Uani 0.507(7) 1 d D U P B 2
H18C H 0.0688 0.4690 0.3125 0.166 Uiso 0.507(7) 1 calc R U P B 2
H18D H 0.1182 0.5252 0.3294 0.166 Uiso 0.507(7) 1 calc R U P B 2
H18E H 0.0649 0.5480 0.3669 0.166 Uiso 0.507(7) 1 calc R U P B 2
C11A C 0.1863(8) 0.4851(9) 0.6585(11) 0.054(3) Uani 0.507(7) 1 d G U P B 2
H11B H 0.2032 0.4513 0.7024 0.064 Uiso 0.507(7) 1 calc R U P B 2
C12A C 0.1578(7) 0.4543(6) 0.5801(12) 0.058(3) Uani 0.507(7) 1 d DG U P B 2
C13A C 0.1324(6) 0.5049(8) 0.5146(9) 0.066(3) Uani 0.507(7) 1 d DG U P B 2
C14A C 0.1356(6) 0.5863(8) 0.5274(9) 0.064(3) Uani 0.507(7) 1 d G U P B 2
H14A H 0.1186 0.6202 0.4835 0.076 Uiso 0.507(7) 1 calc R U P B 2
C15A C 0.1640(6) 0.6172(6) 0.6058(10) 0.059(3) Uani 0.507(7) 1 d G U P B 2
H15A H 0.1661 0.6716 0.6144 0.070 Uiso 0.507(7) 1 calc R U P B 2
C10A C 0.1894(7) 0.5666(10) 0.6713(10) 0.052(3) Uani 0.507(7) 1 d DG U P B 2
N1A N 0.2405(6) -0.0441(5) 0.5384(9) 0.047(3) Uani 0.480(9) 1 d DG U P A 2
C23A C 0.2872(5) -0.0821(7) 0.5731(9) 0.051(3) Uani 0.480(9) 1 d G U P A 2
H23A H 0.3138 -0.0540 0.6081 0.061 Uiso 0.480(9) 1 calc R U P A 2
C22A C 0.2940(5) -0.1620(7) 0.5557(10) 0.052(3) Uani 0.480(9) 1 d G U P A 2
H22A H 0.3252 -0.1874 0.5790 0.063 Uiso 0.480(9) 1 calc R U P A 2
C21A C 0.2542(6) -0.2040(6) 0.5035(10) 0.050(3) Uani 0.480(9) 1 d G U P A 2
C20A C 0.2075(5) -0.1660(8) 0.4687(10) 0.048(3) Uani 0.480(9) 1 d G U P A 2
H20A H 0.1809 -0.1941 0.4337 0.057 Uiso 0.480(9) 1 calc R U P A 2
C19A C 0.2007(5) -0.0861(8) 0.4861(10) 0.045(3) Uani 0.480(9) 1 d G U P A 2
H19A H 0.1694 -0.0607 0.4629 0.054 Uiso 0.480(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.921(6) 4_546 ?
Cu1 O1 1.957(6) . ?
Cu1 O11 1.976(6) . ?
Cu1 N1A 2.033(9) . ?
Cu1 N1 2.072(9) . ?
Cu1 O4 2.529(9) 6_556 ?
Cu1 O9 2.644(10) 7_556 ?
Cu1 Cu3 3.1748(19) . ?
Cu1 Cu2 3.2054(12) . ?
Cu1 H11 2.26(7) . ?
Cu2 O11 1.948(6) . ?
Cu2 O11 1.948(6) 7_556 ?
Cu2 O2 1.973(6) . ?
Cu2 O2 1.973(6) 7_556 ?
Cu2 O9 2.332(9) 7_556 ?
Cu2 O9 2.332(9) . ?
Cu2 Cu1 3.2054(12) 7_556 ?
Cu2 Cu3 3.2135(17) . ?
Cu2 Cu3 3.2136(17) 7_556 ?
Cu2 H11 2.32(7) . ?
Cu3 O4 1.920(7) 6_556 ?
Cu3 O8 1.948(8) . ?
Cu3 O11 1.950(7) . ?
Cu3 N2 2.004(8) . ?
O11 H11 0.87(7) . ?
O2 C7 1.255(10) . ?
O1 C7 1.243(10) . ?
O6 C16 1.288(11) . ?
O6 Cu1 1.921(6) 4_556 ?
O7 C16 1.237(10) . ?
O5 C4 1.368(11) . ?
O5 C9 1.414(12) . ?
O4 C8 1.177(13) . ?
O4 Cu3 1.920(7) 6 ?
O4 Cu1 2.529(9) 6 ?
O3 C8 1.259(14) . ?
N1 C23 1.3900 . ?
N1 C19 1.3900 . ?
C23 C22 1.3900 . ?
C23 H23 0.9300 . ?
C22 C21 1.3900 . ?
C22 H22 0.9300 . ?
C21 C20 1.3900 . ?
C21 C21 1.541(19) 7_546 ?
C20 C19 1.3900 . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
N2 C24 1.323(13) . ?
N2 C28 1.331(12) . ?
C6 C5 1.379(13) . ?
C6 C1 1.385(12) . ?
C6 H6 0.9300 . ?
C26 C27 1.366(13) . ?
C26 C25 1.399(14) . ?
C26 C26 1.493(18) 2 ?
C3 C4 1.388(13) . ?
C3 C2 1.391(12) . ?
C3 C8 1.505(14) . ?
C1 C2 1.373(12) . ?
C1 C7 1.492(12) . ?
C16 C10A 1.447(11) . ?
C16 C10 1.494(12) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 C13 1.3900 . ?
C12 C17 1.510(13) . ?
C13 C14 1.3900 . ?
C13 O10 1.419(13) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C28 C27 1.357(13) . ?
C28 H28 0.9300 . ?
C4 C5 1.376(13) . ?
C27 H27 0.9300 . ?
C5 H5 0.9300 . ?
C25 C24 1.350(15) . ?
C25 H25 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24 0.9300 . ?
O8 C17 1.240(16) . ?
O9 C17 1.244(16) . ?
O9 Cu1 2.644(10) 7_556 ?
O10 C18 1.485(16) . ?
C17 C12A 1.493(13) . ?
C18 C18 1.54(5) 5_566 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1W H1WA 1.0421 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O10A C18A 1.425(16) . ?
O10A C13A 1.431(13) . ?
C18A H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C11A C12A 1.3900 . ?
C11A C10A 1.3900 . ?
C11A H11B 0.9300 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C10A 1.3900 . ?
C15A H15A 0.9300 . ?
N1A C23A 1.3900 . ?
N1A C19A 1.3900 . ?
C23A C22A 1.3900 . ?
C23A H23A 0.9300 . ?
C22A C21A 1.3900 . ?
C22A H22A 0.9300 . ?
C21A C20A 1.3900 . ?
C21A C21A 1.572(19) 7_546 ?
C20A C19A 1.3900 . ?
C20A H20A 0.9300 . ?
C19A H19A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 O1 172.8(3) 4_546 . ?
O6 Cu1 O11 94.3(3) 4_546 . ?
O1 Cu1 O11 92.8(3) . . ?
O6 Cu1 N1A 87.1(4) 4_546 . ?
O1 Cu1 N1A 85.9(4) . . ?
O11 Cu1 N1A 178.3(5) . . ?
O6 Cu1 N1 85.6(4) 4_546 . ?
O1 Cu1 N1 87.7(4) . . ?
O11 Cu1 N1 170.2(4) . . ?
O6 Cu1 O4 102.5(3) 4_546 6_556 ?
O1 Cu1 O4 81.4(3) . 6_556 ?
O11 Cu1 O4 70.7(2) . 6_556 ?
N1A Cu1 O4 108.0(4) . 6_556 ?
N1 Cu1 O4 99.8(4) . 6_556 ?
O6 Cu1 O9 95.9(3) 4_546 7_556 ?
O1 Cu1 O9 84.1(3) . 7_556 ?
O11 Cu1 O9 76.2(3) . 7_556 ?
N1A Cu1 O9 104.7(4) . 7_556 ?
N1 Cu1 O9 113.6(4) . 7_556 ?
O4 Cu1 O9 143.0(2) 6_556 7_556 ?
O6 Cu1 Cu3 109.8(2) 4_546 . ?
O1 Cu1 Cu3 77.1(2) . . ?
O11 Cu1 Cu3 35.77(19) . . ?
N1A Cu1 Cu3 142.7(4) . . ?
N1 Cu1 Cu3 135.5(4) . . ?
O4 Cu1 Cu3 37.20(15) 6_556 . ?
O9 Cu1 Cu3 106.22(19) 7_556 . ?
O6 Cu1 Cu2 110.6(2) 4_546 . ?
O1 Cu1 Cu2 74.60(18) . . ?
O11 Cu1 Cu2 34.94(19) . . ?
N1A Cu1 Cu2 145.2(4) . . ?
N1 Cu1 Cu2 153.1(4) . . ?
O4 Cu1 Cu2 97.41(16) 6_556 . ?
O9 Cu1 Cu2 45.74(18) 7_556 . ?
Cu3 Cu1 Cu2 60.48(3) . . ?
O6 Cu1 H11 72.3(18) 4_546 . ?
O1 Cu1 H11 114.6(18) . . ?
O11 Cu1 H11 22.6(17) . . ?
N1A Cu1 H11 158.9(19) . . ?
N1 Cu1 H11 157.5(18) . . ?
O4 Cu1 H11 81.3(17) 6_556 . ?
O9 Cu1 H11 74.1(17) 7_556 . ?
Cu3 Cu1 H11 53.2(17) . . ?
Cu2 Cu1 H11 46.2(17) . . ?
O11 Cu2 O11 180.0 . 7_556 ?
O11 Cu2 O2 91.4(3) . . ?
O11 Cu2 O2 88.6(3) 7_556 . ?
O11 Cu2 O2 88.6(3) . 7_556 ?
O11 Cu2 O2 91.4(3) 7_556 7_556 ?
O2 Cu2 O2 180.0 . 7_556 ?
O11 Cu2 O9 84.8(3) . 7_556 ?
O11 Cu2 O9 95.2(3) 7_556 7_556 ?
O2 Cu2 O9 92.4(3) . 7_556 ?
O2 Cu2 O9 87.6(3) 7_556 7_556 ?
O11 Cu2 O9 95.2(3) . . ?
O11 Cu2 O9 84.8(3) 7_556 . ?
O2 Cu2 O9 87.6(3) . . ?
O2 Cu2 O9 92.4(3) 7_556 . ?
O9 Cu2 O9 180.0 7_556 . ?
O11 Cu2 Cu1 35.52(18) . . ?
O11 Cu2 Cu1 144.48(18) 7_556 . ?
O2 Cu2 Cu1 76.40(17) . . ?
O2 Cu2 Cu1 103.60(17) 7_556 . ?
O9 Cu2 Cu1 54.3(2) 7_556 . ?
O9 Cu2 Cu1 125.7(2) . . ?
O11 Cu2 Cu1 144.48(18) . 7_556 ?
O11 Cu2 Cu1 35.52(18) 7_556 7_556 ?
O2 Cu2 Cu1 103.60(17) . 7_556 ?
O2 Cu2 Cu1 76.40(17) 7_556 7_556 ?
O9 Cu2 Cu1 125.7(2) 7_556 7_556 ?
O9 Cu2 Cu1 54.3(2) . 7_556 ?
Cu1 Cu2 Cu1 180.0 . 7_556 ?
O11 Cu2 Cu3 34.50(19) . . ?
O11 Cu2 Cu3 145.50(19) 7_556 . ?
O2 Cu2 Cu3 72.4(2) . . ?
O2 Cu2 Cu3 107.6(2) 7_556 . ?
O9 Cu2 Cu3 113.6(2) 7_556 . ?
O9 Cu2 Cu3 66.4(2) . . ?
Cu1 Cu2 Cu3 59.29(3) . . ?
Cu1 Cu2 Cu3 120.71(3) 7_556 . ?
O11 Cu2 Cu3 145.50(19) . 7_556 ?
O11 Cu2 Cu3 34.50(19) 7_556 7_556 ?
O2 Cu2 Cu3 107.6(2) . 7_556 ?
O2 Cu2 Cu3 72.4(2) 7_556 7_556 ?
O9 Cu2 Cu3 66.4(2) 7_556 7_556 ?
O9 Cu2 Cu3 113.6(2) . 7_556 ?
Cu1 Cu2 Cu3 120.71(3) . 7_556 ?
Cu1 Cu2 Cu3 59.29(3) 7_556 7_556 ?
Cu3 Cu2 Cu3 180.00(2) . 7_556 ?
O11 Cu2 H11 21.5(17) . . ?
O11 Cu2 H11 158.5(17) 7_556 . ?
O2 Cu2 H11 112.3(17) . . ?
O2 Cu2 H11 67.7(17) 7_556 . ?
O9 Cu2 H11 79.3(16) 7_556 . ?
O9 Cu2 H11 100.7(16) . . ?
Cu1 Cu2 H11 44.7(16) . . ?
Cu1 Cu2 H11 135.3(16) 7_556 . ?
Cu3 Cu2 H11 52.3(17) . . ?
Cu3 Cu2 H11 127.7(17) 7_556 . ?
O4 Cu3 O8 158.6(4) 6_556 . ?
O4 Cu3 O11 86.2(3) 6_556 . ?
O8 Cu3 O11 99.6(3) . . ?
O4 Cu3 N2 93.3(3) 6_556 . ?
O8 Cu3 N2 96.7(3) . . ?
O11 Cu3 N2 135.4(3) . . ?
O4 Cu3 Cu1 52.8(3) 6_556 . ?
O8 Cu3 Cu1 135.9(3) . . ?
O11 Cu3 Cu1 36.31(17) . . ?
N2 Cu3 Cu1 115.5(2) . . ?
O4 Cu3 Cu2 112.6(3) 6_556 . ?
O8 Cu3 Cu2 81.7(3) . . ?
O11 Cu3 Cu2 34.46(17) . . ?
N2 Cu3 Cu2 109.4(3) . . ?
Cu1 Cu3 Cu2 60.23(4) . . ?
Cu2 O11 Cu3 111.0(3) . . ?
Cu2 O11 Cu1 109.5(3) . . ?
Cu3 O11 Cu1 107.9(3) . . ?
Cu2 O11 H11 104(4) . . ?
Cu3 O11 H11 126(4) . . ?
Cu1 O11 H11 97(4) . . ?
C7 O2 Cu2 128.9(6) . . ?
C7 O1 Cu1 132.6(6) . . ?
C16 O6 Cu1 131.9(6) . 4_556 ?
C4 O5 C9 117.9(9) . . ?
C8 O4 Cu3 122.1(8) . 6 ?
C8 O4 Cu1 123.9(8) . 6 ?
Cu3 O4 Cu1 90.0(3) 6 6 ?
C23 N1 C19 120.0 . . ?
C23 N1 Cu1 122.6(7) . . ?
C19 N1 Cu1 117.2(7) . . ?
C22 C23 N1 120.0 . . ?
C22 C23 H23 120.0 . . ?
N1 C23 H23 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C21 119.4(16) . 7_546 ?
C20 C21 C21 116.6(16) . 7_546 ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 N1 120.0 . . ?
C20 C19 H19 120.0 . . ?
N1 C19 H19 120.0 . . ?
C24 N2 C28 116.0(9) . . ?
C24 N2 Cu3 120.9(7) . . ?
C28 N2 Cu3 122.1(7) . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C27 C26 C25 115.3(9) . . ?
C27 C26 C26 123.5(6) . 2 ?
C25 C26 C26 121.1(6) . 2 ?
C4 C3 C2 118.2(9) . . ?
C4 C3 C8 121.9(9) . . ?
C2 C3 C8 119.4(9) . . ?
C2 C1 C6 117.8(9) . . ?
C2 C1 C7 121.0(9) . . ?
C6 C1 C7 121.2(8) . . ?
O7 C16 O6 124.5(8) . . ?
O7 C16 C10A 118.9(11) . . ?
O6 C16 C10A 116.5(10) . . ?
O7 C16 C10 122.1(11) . . ?
O6 C16 C10 113.3(10) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C16 119.2(12) . . ?
C15 C10 C16 120.8(12) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C17 118.7(12) . . ?
C13 C12 C17 120.6(12) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 O10 122.4(12) . . ?
C12 C13 O10 117.6(12) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O1 C7 O2 126.5(9) . . ?
O1 C7 C1 116.5(8) . . ?
O2 C7 C1 116.9(8) . . ?
C1 C2 C3 122.3(9) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
O4 C8 O3 119.7(12) . . ?
O4 C8 C3 121.9(12) . . ?
O3 C8 C3 118.1(12) . . ?
N2 C28 C27 123.5(10) . . ?
N2 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
O5 C4 C5 125.2(9) . . ?
O5 C4 C3 114.2(9) . . ?
C5 C4 C3 120.6(9) . . ?
C28 C27 C26 121.0(10) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C4 C5 C6 119.6(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C24 C25 124.1(11) . . ?
N2 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C17 O8 Cu3 127.2(9) . . ?
C17 O9 Cu2 124.5(8) . . ?
C17 O9 Cu1 134.6(8) . 7_556 ?
Cu2 O9 Cu1 79.9(3) . 7_556 ?
C13 O10 C18 118.9(14) . . ?
O8 C17 O9 122.3(10) . . ?
O8 C17 C12A 124.3(16) . . ?
O9 C17 C12A 113.4(15) . . ?
O8 C17 C12 112.6(15) . . ?
O9 C17 C12 125.1(15) . . ?
O10 C18 C18 117(2) . 5_566 ?
O10 C18 H18A 107.9 . . ?
C18 C18 H18A 107.9 5_566 . ?
O10 C18 H18B 107.9 . . ?
C18 C18 H18B 107.9 5_566 . ?
H18A C18 H18B 107.2 . . ?
H1WA O1W H1WB 107.3 . . ?
H2WA O2W H2WB 109.5 . . ?
C18A O10A C13A 121.3(14) . . ?
O10A C18A H18C 109.5 . . ?
O10A C18A H18D 109.5 . . ?
H18C C18A H18D 109.5 . . ?
O10A C18A H18E 109.5 . . ?
H18C C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C17 118.5(12) . . ?
C11A C12A C17 120.7(12) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A O10A 126.5(11) . . ?
C12A C13A O10A 113.5(11) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A C14A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C10A C11A 120.0 . . ?
C15A C10A C16 118.1(12) . . ?
C11A C10A C16 121.9(12) . . ?
C23A N1A C19A 120.0 . . ?
C23A N1A Cu1 121.2(8) . . ?
C19A N1A Cu1 118.8(8) . . ?
C22A C23A N1A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
N1A C23A H23A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C21A 128.6(18) . 7_546 ?
C20A C21A C21A 109.3(18) . 7_546 ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A N1A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
N1A C19A H19A 120.0 . . ?

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
C19 N1 C23 C22 0.0 . . . . ?
Cu1 N1 C23 C22 -174.6(10) . . . . ?
N1 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 C22 C21 C21 157(2) . . . 7_546 ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C21 C20 C19 -157(2) 7_546 . . . ?
C21 C20 C19 N1 0.0 . . . . ?
C23 N1 C19 C20 0.0 . . . . ?
Cu1 N1 C19 C20 174.9(9) . . . . ?
C5 C6 C1 C2 5.2(17) . . . . ?
C5 C6 C1 C7 -177.2(10) . . . . ?
Cu1 O6 C16 O7 13.5(18) 4_556 . . . ?
Cu1 O6 C16 C10A -171.6(11) 4_556 . . . ?
Cu1 O6 C16 C10 -161.0(10) 4_556 . . . ?
O7 C16 C10 C11 147.9(10) . . . . ?
O6 C16 C10 C11 -37.5(15) . . . . ?
O7 C16 C10 C15 -34(2) . . . . ?
O6 C16 C10 C15 140.5(12) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C16 C10 C11 C12 178.0(16) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C17 170.8(16) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C17 C12 C13 C14 -170.6(17) . . . . ?
C11 C12 C13 O10 178.4(17) . . . . ?
C17 C12 C13 O10 8(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
O10 C13 C14 C15 -178.4(17) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C16 C10 C15 C14 -177.9(17) . . . . ?
Cu1 O1 C7 O2 4.0(16) . . . . ?
Cu1 O1 C7 C1 -175.9(7) . . . . ?
Cu2 O2 C7 O1 7.4(15) . . . . ?
Cu2 O2 C7 C1 -172.7(7) . . . . ?
C2 C1 C7 O1 -6.5(15) . . . . ?
C6 C1 C7 O1 176.0(10) . . . . ?
C2 C1 C7 O2 173.6(9) . . . . ?
C6 C1 C7 O2 -3.8(15) . . . . ?
C6 C1 C2 C3 -2.8(16) . . . . ?
C7 C1 C2 C3 179.6(10) . . . . ?
C4 C3 C2 C1 -0.2(16) . . . . ?
C8 C3 C2 C1 171.5(11) . . . . ?
Cu3 O4 C8 O3 -6.7(18) 6 . . . ?
Cu1 O4 C8 O3 -121.6(13) 6 . . . ?
Cu3 O4 C8 C3 166.3(7) 6 . . . ?
Cu1 O4 C8 C3 51.4(14) 6 . . . ?
C4 C3 C8 O4 54.4(17) . . . . ?
C2 C3 C8 O4 -117.0(13) . . . . ?
C4 C3 C8 O3 -132.5(14) . . . . ?
C2 C3 C8 O3 56.0(17) . . . . ?
C24 N2 C28 C27 0.0(18) . . . . ?
Cu3 N2 C28 C27 -168.3(9) . . . . ?
C9 O5 C4 C5 3.2(17) . . . . ?
C9 O5 C4 C3 -179.0(10) . . . . ?
C2 C3 C4 O5 -177.0(9) . . . . ?
C8 C3 C4 O5 11.5(16) . . . . ?
C2 C3 C4 C5 1.0(16) . . . . ?
C8 C3 C4 C5 -170.5(11) . . . . ?
N2 C28 C27 C26 -0.2(18) . . . . ?
C25 C26 C27 C28 1.1(18) . . . . ?
C26 C26 C27 C28 178.3(13) 2 . . . ?
O5 C4 C5 C6 179.1(10) . . . . ?
C3 C4 C5 C6 1.3(17) . . . . ?
C1 C6 C5 C4 -4.5(17) . . . . ?
C27 C26 C25 C24 -2(2) . . . . ?
C26 C26 C25 C24 -179.2(15) 2 . . . ?
C28 N2 C24 C25 -1(2) . . . . ?
Cu3 N2 C24 C25 167.6(13) . . . . ?
C26 C25 C24 N2 2(3) . . . . ?
C14 C13 O10 C18 -17(3) . . . . ?
C12 C13 O10 C18 164.3(18) . . . . ?
Cu3 O8 C17 O9 3.0(17) . . . . ?
Cu3 O8 C17 C12A -179.7(9) . . . . ?
Cu3 O8 C17 C12 179.5(8) . . . . ?
Cu2 O9 C17 O8 -44.4(16) . . . . ?
Cu1 O9 C17 O8 -156.7(8) 7_556 . . . ?
Cu2 O9 C17 C12A 138.0(9) . . . . ?
Cu1 O9 C17 C12A 25.8(17) 7_556 . . . ?
Cu2 O9 C17 C12 139.5(11) . . . . ?
Cu1 O9 C17 C12 27.3(19) 7_556 . . . ?
C11 C12 C17 O8 103.3(12) . . . . ?
C13 C12 C17 O8 -86.0(15) . . . . ?
C11 C12 C17 O9 -80.3(16) . . . . ?
C13 C12 C17 O9 90.4(18) . . . . ?
C13 O10 C18 C18 -52(4) . . . 5_566 ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C11A C12A C17 169.9(17) . . . . ?
O8 C17 C12A C13A -110.4(15) . . . . ?
O9 C17 C12A C13A 67.1(17) . . . . ?
O8 C17 C12A C11A 79.5(16) . . . . ?
O9 C17 C12A C11A -103.0(13) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C17 C12A C13A C14A -170.1(17) . . . . ?
C11A C12A C13A O10A 180.0(15) . . . . ?
C17 C12A C13A O10A 9.9(19) . . . . ?
C18A O10A C13A C14A 16(3) . . . . ?
C18A O10A C13A C12A -164(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
O10A C13A C14A C15A 180.0(17) . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C14A C15A C10A C11A 0.0 . . . . ?
C14A C15A C10A C16 177.4(16) . . . . ?
C12A C11A C10A C15A 0.0 . . . . ?
C12A C11A C10A C16 -177.3(17) . . . . ?
O7 C16 C10A C15A -14.7(19) . . . . ?
O6 C16 C10A C15A 170.1(11) . . . . ?
O7 C16 C10A C11A 162.6(10) . . . . ?
O6 C16 C10A C11A -12.6(16) . . . . ?
C19A N1A C23A C22A 0.0 . . . . ?
Cu1 N1A C23A C22A 179.5(10) . . . . ?
N1A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C23A C22A C21A C21A -162(2) . . . 7_546 ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C21A C20A C19A 165(2) 7_546 . . . ?
C21A C20A C19A N1A 0.0 . . . . ?
C23A N1A C19A C20A 0.0 . . . . ?
Cu1 N1A C19A C20A -179.5(9) . . . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1565726'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H26 Cu2 N2 O13, 3(H2 O)'
_chemical_formula_sum            'C28 H30 Cu2 N2 O16'
_chemical_formula_weight         777.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.7303(9)
_cell_length_b                   10.2721(12)
_cell_length_c                   19.828(2)
_cell_angle_alpha                100.4060(10)
_cell_angle_beta                 93.7900(10)
_cell_angle_gamma                99.1230(10)
_cell_volume                     1521.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.47
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.735199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0615 before and 0.0277 after correction.
The Ratio of minimum to maximum transmission is 0.7352.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12017
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3996
_reflns_number_total             5312
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1113
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O15(H15A,H15B)
2.b Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B)
2.c Rotating group:
 O16(H16A,H16B), O12(H12A,H12B), O11(H11A,H11B)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C11(H11), C10(H10), C19(H19), C16(H16), C13(H13),
 C18(H18), C17(H17), C14(H14), C26(H26), C23(H23), C22(H22)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu -0.66677(5) -0.25992(4) 0.17721(2) 0.02665(14) Uani 1 d . . .
Cu2 Cu 0.09648(5) 0.77644(4) 0.33915(2) 0.02629(14) Uani 1 d . . .
O16 O -0.5488(3) -0.3238(2) 0.25229(12) 0.0331(6) Uani 1 d . . .
H16A H -0.5516 -0.2879 0.2868 0.050 Uiso 1 d . . GR
H16B H -0.5895 -0.4079 0.2507 0.050 Uiso 1 d . . GR
O7 O -0.8145(3) -0.4353(2) 0.14922(12) 0.0340(6) Uani 1 d . . .
O5 O 0.1949(3) 0.7371(2) 0.42509(12) 0.0307(6) Uani 1 d . . .
O2 O 0.8188(3) 0.9279(2) 0.70882(12) 0.0351(6) Uani 1 d . . .
O12 O 0.0851(3) 0.8191(2) 0.24568(11) 0.0331(6) Uani 1 d . . .
H12A H 0.1000 0.9060 0.2476 0.050 Uiso 1 d . . GR
H12B H -0.0171 0.7837 0.2227 0.050 Uiso 1 d . . GR
O9 O -1.2187(3) -0.7859(2) -0.09630(12) 0.0328(6) Uani 1 d . . .
O4 O 0.4633(3) 0.7473(3) 0.38892(12) 0.0418(7) Uani 1 d . . .
O1 O 0.7878(3) 1.0406(2) 0.62388(12) 0.0394(7) Uani 1 d . . .
O11 O -0.1657(3) 0.8359(3) 0.37805(15) 0.0485(7) Uani 1 d . . .
H11A H -0.1432 0.9129 0.4051 0.073 Uiso 1 d . . GR
H11B H -0.2132 0.7772 0.4001 0.073 Uiso 1 d . . GR
O6 O -0.6944(3) -0.5686(2) 0.20995(12) 0.0349(6) Uani 1 d . . .
O10 O -1.2769(3) -0.9795(2) -0.00321(13) 0.0361(6) Uani 1 d . . .
O3 O 0.2480(3) 0.5211(2) 0.49136(12) 0.0344(6) Uani 1 d . . .
O8 O -1.3587(3) -0.6522(3) -0.02769(14) 0.0450(7) Uani 1 d . . .
N2 N -0.5114(4) -0.0770(3) 0.20003(14) 0.0273(7) Uani 1 d . . .
N1 N -0.0210(4) 0.5853(3) 0.30557(14) 0.0266(6) Uani 1 d . . .
C9 C 0.3603(5) 0.7384(3) 0.43426(18) 0.0289(8) Uani 1 d . . .
C6 C 0.4308(4) 0.7290(3) 0.50516(17) 0.0241(7) Uani 1 d . . .
C7 C 0.5570(4) 0.8310(3) 0.54367(17) 0.0259(8) Uani 1 d . . .
H7 H 0.5966 0.9064 0.5255 0.031 Uiso 1 calc . . R
C2 C 0.6255(4) 0.8225(3) 0.60905(17) 0.0242(7) Uani 1 d . . .
C1 C 0.7541(4) 0.9380(3) 0.65135(17) 0.0248(8) Uani 1 d . . .
C4 C 0.4425(4) 0.6044(3) 0.59740(17) 0.0270(8) Uani 1 d . . .
H4 H 0.4059 0.5278 0.6152 0.032 Uiso 1 calc . . R
C20 C -0.8000(4) -0.5501(3) 0.16323(17) 0.0261(8) Uani 1 d . . .
C5 C 0.3707(4) 0.6156(3) 0.53323(17) 0.0254(8) Uani 1 d . . .
C3 C 0.5693(4) 0.7077(3) 0.63516(17) 0.0256(8) Uani 1 d . . .
H3 H 0.6169 0.6999 0.6783 0.031 Uiso 1 calc . . R
C8 C 0.1693(5) 0.4071(3) 0.5176(2) 0.0386(9) Uani 1 d . . .
H8A H 0.0782 0.3532 0.4842 0.058 Uiso 1 calc . . GR
H8B H 0.1195 0.4370 0.5595 0.058 Uiso 1 calc . . GR
H8C H 0.2573 0.3545 0.5266 0.058 Uiso 1 calc . . GR
C12 C -0.2049(4) 0.3204(3) 0.25963(16) 0.0230(7) Uani 1 d . . .
C15 C -0.3072(4) 0.1841(3) 0.23798(17) 0.0242(7) Uani 1 d . . .
C11 C -0.0462(4) 0.3487(3) 0.30162(18) 0.0312(8) Uani 1 d . . .
H11 H 0.0014 0.2789 0.3154 0.037 Uiso 1 calc . . R
C10 C 0.0401(4) 0.4787(3) 0.32262(18) 0.0298(8) Uani 1 d . . .
H10 H 0.1463 0.4940 0.3501 0.036 Uiso 1 calc . . R
C19 C -0.4533(5) 0.1536(3) 0.18891(19) 0.0362(9) Uani 1 d . . .
H19 H -0.4862 0.2208 0.1676 0.043 Uiso 1 calc . . R
C16 C -0.2683(5) 0.0764(4) 0.2658(2) 0.0440(11) Uani 1 d . . .
H16 H -0.1716 0.0893 0.2982 0.053 Uiso 1 calc . . R
C13 C -0.2652(5) 0.4313(3) 0.24126(18) 0.0317(9) Uani 1 d . . .
H13 H -0.3702 0.4190 0.2133 0.038 Uiso 1 calc . . R
C18 C -0.5488(5) 0.0256(3) 0.17177(19) 0.0380(9) Uani 1 d . . .
H18 H -0.6448 0.0092 0.1387 0.046 Uiso 1 calc . . R
C17 C -0.3696(5) -0.0484(3) 0.2464(2) 0.0420(10) Uani 1 d . . .
H17 H -0.3385 -0.1174 0.2666 0.050 Uiso 1 calc . . R
C14 C -0.1712(4) 0.5580(3) 0.26402(18) 0.0305(8) Uani 1 d . . .
H14 H -0.2141 0.6293 0.2498 0.037 Uiso 1 calc . . R
C25 C -1.1430(4) -0.7536(3) 0.02312(16) 0.0232(7) Uani 1 d . . .
C21 C -0.9234(4) -0.6667(3) 0.12041(17) 0.0256(8) Uani 1 d . . .
C26 C -1.0292(4) -0.6477(3) 0.06472(17) 0.0257(8) Uani 1 d . . .
H26 H -1.0232 -0.5618 0.0552 0.031 Uiso 1 calc . . R
C27 C -1.2510(5) -0.7282(3) -0.03739(19) 0.0285(8) Uani 1 d . . .
C24 C -1.1566(4) -0.8831(3) 0.03863(17) 0.0260(8) Uani 1 d . . .
C23 C -1.0540(5) -0.9030(3) 0.09534(17) 0.0290(8) Uani 1 d . . .
H23 H -1.0636 -0.9879 0.1064 0.035 Uiso 1 calc . . R
C22 C -0.9376(4) -0.7953(3) 0.13513(17) 0.0265(8) Uani 1 d . . .
H22 H -0.8679 -0.8093 0.1723 0.032 Uiso 1 calc . . R
C28 C -1.3074(5) -1.1113(3) 0.0120(2) 0.0393(10) Uani 1 d . . .
H28A H -1.3950 -1.1684 -0.0216 0.059 Uiso 1 calc . . GR
H28B H -1.3478 -1.1072 0.0570 0.059 Uiso 1 calc . . GR
H28C H -1.1999 -1.1470 0.0110 0.059 Uiso 1 calc . . GR
O13 O -0.0870(5) 1.0975(4) 0.4523(2) 0.0970(13) Uani 1 d . . .
H13A H 0.0141 1.0845 0.4661 0.146 Uiso 1 d . . G
H13B H -0.1302 1.1421 0.4855 0.146 Uiso 1 d . . G
O14 O 0.8612(4) 0.7421(3) 0.13562(14) 0.0587(8) Uani 1 d . . .
H14A H 0.9394 0.7398 0.1075 0.088 Uiso 1 d . . G
H14B H 0.7767 0.6771 0.1214 0.088 Uiso 1 d . . G
O15 O 0.5982(4) 0.5280(3) 0.09300(14) 0.0622(9) Uani 1 d . . .
H15A H 0.5640 0.4468 0.0727 0.093 Uiso 1 d . . R
H15B H 0.5254 0.5388 0.1221 0.093 Uiso 1 d . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O16 1.960(2) . ?
Cu1 O7 1.939(2) . ?
Cu1 O9 1.948(2) 2_345 ?
Cu1 N2 2.021(3) . ?
Cu2 O5 1.955(2) . ?
Cu2 O12 1.980(2) . ?
Cu2 O1 1.937(2) 2_676 ?
Cu2 O11 2.346(3) . ?
Cu2 N1 2.001(3) . ?
O16 H16A 0.7188 . ?
O16 H16B 0.8662 . ?
O7 C20 1.280(4) . ?
O5 C9 1.277(4) . ?
O2 C1 1.243(4) . ?
O12 H12A 0.8752 . ?
O12 H12B 0.8745 . ?
O9 Cu1 1.948(2) 2_345 ?
O9 C27 1.270(4) . ?
O4 C9 1.246(4) . ?
O1 Cu2 1.937(2) 2_676 ?
O1 C1 1.271(4) . ?
O11 H11A 0.8574 . ?
O11 H11B 0.8572 . ?
O6 C20 1.254(4) . ?
O10 C24 1.357(4) . ?
O10 C28 1.427(4) . ?
O3 C5 1.358(4) . ?
O3 C8 1.431(4) . ?
O8 C27 1.230(4) . ?
N2 C18 1.340(4) . ?
N2 C17 1.342(4) . ?
N1 C10 1.347(4) . ?
N1 C14 1.339(4) . ?
C9 C6 1.499(4) . ?
C6 C7 1.386(4) . ?
C6 C5 1.407(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.391(4) . ?
C2 C1 1.502(4) . ?
C2 C3 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C3 1.390(4) . ?
C20 C21 1.493(4) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 C15 1.469(5) . ?
C12 C11 1.396(4) . ?
C12 C13 1.394(4) . ?
C15 C19 1.397(4) . ?
C15 C16 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.371(5) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(4) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C25 C26 1.384(4) . ?
C25 C27 1.502(5) . ?
C25 C24 1.408(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.392(4) . ?
C26 H26 0.9300 . ?
C24 C23 1.397(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(4) . ?
C22 H22 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O13 H13A 0.8496 . ?
O13 H13B 0.8499 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8501 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8373 . ?

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
O16 Cu1 N2 92.99(10) . . ?
O7 Cu1 O16 89.70(9) . . ?
O7 Cu1 O9 86.10(9) . 2_345 ?
O7 Cu1 N2 176.39(11) . . ?
O9 Cu1 O16 173.96(10) 2_345 . ?
O9 Cu1 N2 91.03(10) 2_345 . ?
O5 Cu2 O12 159.64(10) . . ?
O5 Cu2 O11 97.78(10) . . ?
O5 Cu2 N1 92.37(10) . . ?
O12 Cu2 O11 101.60(10) . . ?
O12 Cu2 N1 93.33(10) . . ?
O1 Cu2 O5 84.89(9) 2_676 . ?
O1 Cu2 O12 89.47(10) 2_676 . ?
O1 Cu2 O11 88.39(11) 2_676 . ?
O1 Cu2 N1 177.19(10) 2_676 . ?
N1 Cu2 O11 91.35(10) . . ?
Cu1 O16 H16A 117.1 . . ?
Cu1 O16 H16B 110.3 . . ?
H16A O16 H16B 108.2 . . ?
C20 O7 Cu1 131.9(2) . . ?
C9 O5 Cu2 119.1(2) . . ?
Cu2 O12 H12A 111.1 . . ?
Cu2 O12 H12B 110.9 . . ?
H12A O12 H12B 107.8 . . ?
C27 O9 Cu1 117.9(2) . 2_345 ?
C1 O1 Cu2 132.2(2) . 2_676 ?
Cu2 O11 H11A 109.6 . . ?
Cu2 O11 H11B 109.4 . . ?
H11A O11 H11B 109.0 . . ?
C24 O10 C28 118.7(3) . . ?
C5 O3 C8 118.5(3) . . ?
C18 N2 Cu1 121.7(2) . . ?
C18 N2 C17 115.7(3) . . ?
C17 N2 Cu1 122.6(2) . . ?
C10 N1 Cu2 124.2(2) . . ?
C14 N1 Cu2 119.7(2) . . ?
C14 N1 C10 116.1(3) . . ?
O5 C9 C6 116.1(3) . . ?
O4 C9 O5 124.5(3) . . ?
O4 C9 C6 119.3(3) . . ?
C7 C6 C9 120.6(3) . . ?
C7 C6 C5 119.1(3) . . ?
C5 C6 C9 120.3(3) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C2 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C7 C2 C1 120.0(3) . . ?
C7 C2 C3 119.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
O2 C1 O1 125.1(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 115.3(3) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
O7 C20 C21 115.3(3) . . ?
O6 C20 O7 124.7(3) . . ?
O6 C20 C21 120.0(3) . . ?
O3 C5 C6 114.6(3) . . ?
O3 C5 C4 125.3(3) . . ?
C4 C5 C6 120.1(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 C15 122.9(3) . . ?
C13 C12 C15 121.4(3) . . ?
C13 C12 C11 115.6(3) . . ?
C19 C15 C12 122.6(3) . . ?
C16 C15 C12 122.5(3) . . ?
C16 C15 C19 114.9(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
N1 C10 C11 123.5(3) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C15 C19 H19 119.6 . . ?
C18 C19 C15 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
N2 C18 C19 123.7(3) . . ?
N2 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
N2 C17 C16 123.8(3) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N1 C14 C13 123.8(3) . . ?
N1 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C26 C25 C27 119.4(3) . . ?
C26 C25 C24 119.4(3) . . ?
C24 C25 C27 121.2(3) . . ?
C26 C21 C20 119.8(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 C26 118.5(3) . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O9 C27 C25 115.8(3) . . ?
O8 C27 O9 124.6(3) . . ?
O8 C27 C25 119.6(3) . . ?
O10 C24 C25 115.3(3) . . ?
O10 C24 C23 125.1(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 109.5 . . ?
H15A O15 H15B 102.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O7 C20 O6 13.0(5) . . . . ?
Cu1 O7 C20 C21 -168.4(2) . . . . ?
Cu1 O9 C27 O8 5.2(4) 2_345 . . . ?
Cu1 O9 C27 C25 -172.68(19) 2_345 . . . ?
Cu1 N2 C18 C19 175.8(3) . . . . ?
Cu1 N2 C17 C16 -176.0(3) . . . . ?
Cu2 O5 C9 O4 -9.1(4) . . . . ?
Cu2 O5 C9 C6 170.68(19) . . . . ?
Cu2 O1 C1 O2 -13.7(5) 2_676 . . . ?
Cu2 O1 C1 C2 166.4(2) 2_676 . . . ?
Cu2 N1 C10 C11 177.0(3) . . . . ?
Cu2 N1 C14 C13 -176.7(3) . . . . ?
O16 Cu1 O7 C20 -16.9(3) . . . . ?
O16 Cu1 N2 C18 -168.4(3) . . . . ?
O16 Cu1 N2 C17 8.5(3) . . . . ?
O7 Cu1 N2 C18 53.5(18) . . . . ?
O7 Cu1 N2 C17 -129.6(16) . . . . ?
O7 C20 C21 C26 7.1(5) . . . . ?
O7 C20 C21 C22 -172.1(3) . . . . ?
O5 Cu2 N1 C10 -29.5(3) . . . . ?
O5 Cu2 N1 C14 149.7(3) . . . . ?
O5 C9 C6 C7 -119.7(3) . . . . ?
O5 C9 C6 C5 61.0(4) . . . . ?
O12 Cu2 O5 C9 2.8(4) . . . . ?
O12 Cu2 N1 C10 131.0(3) . . . . ?
O12 Cu2 N1 C14 -49.8(3) . . . . ?
O9 Cu1 O7 C20 158.8(3) 2_345 . . . ?
O9 Cu1 N2 C18 16.2(3) 2_345 . . . ?
O9 Cu1 N2 C17 -167.0(3) 2_345 . . . ?
O4 C9 C6 C7 60.1(4) . . . . ?
O4 C9 C6 C5 -119.2(4) . . . . ?
O1 Cu2 O5 C9 -71.7(2) 2_676 . . . ?
O1 Cu2 N1 C10 -43(2) 2_676 . . . ?
O1 Cu2 N1 C14 136(2) 2_676 . . . ?
O11 Cu2 O5 C9 -159.4(2) . . . . ?
O11 Cu2 N1 C10 -127.3(3) . . . . ?
O11 Cu2 N1 C14 51.9(3) . . . . ?
O6 C20 C21 C26 -174.2(3) . . . . ?
O6 C20 C21 C22 6.5(5) . . . . ?
O10 C24 C23 C22 -178.7(3) . . . . ?
N2 Cu1 O7 C20 121.3(16) . . . . ?
N1 Cu2 O5 C9 108.9(2) . . . . ?
C9 C6 C7 C2 -178.9(3) . . . . ?
C9 C6 C5 O3 -0.3(5) . . . . ?
C9 C6 C5 C4 176.8(3) . . . . ?
C6 C7 C2 C1 -176.3(3) . . . . ?
C6 C7 C2 C3 1.8(5) . . . . ?
C7 C6 C5 O3 -179.6(3) . . . . ?
C7 C6 C5 C4 -2.5(5) . . . . ?
C7 C2 C1 O2 -177.7(3) . . . . ?
C7 C2 C1 O1 2.1(5) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C20 C21 C26 C25 178.9(3) . . . . ?
C20 C21 C22 C23 179.4(3) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C3 C2 C1 O2 4.2(5) . . . . ?
C3 C2 C1 O1 -175.9(3) . . . . ?
C3 C4 C5 O3 179.2(3) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C8 O3 C5 C6 -175.2(3) . . . . ?
C8 O3 C5 C4 7.8(5) . . . . ?
C12 C15 C19 C18 -177.9(4) . . . . ?
C12 C15 C16 C17 177.6(4) . . . . ?
C12 C11 C10 N1 0.8(6) . . . . ?
C12 C13 C14 N1 -1.5(6) . . . . ?
C15 C12 C11 C10 -177.2(3) . . . . ?
C15 C12 C13 C14 177.6(3) . . . . ?
C15 C19 C18 N2 0.3(6) . . . . ?
C15 C16 C17 N2 0.1(7) . . . . ?
C11 C12 C15 C19 -171.4(3) . . . . ?
C11 C12 C15 C16 10.0(6) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C10 N1 C14 C13 2.6(5) . . . . ?
C19 C15 C16 C17 -1.0(6) . . . . ?
C16 C15 C19 C18 0.8(6) . . . . ?
C13 C12 C15 C19 11.1(5) . . . . ?
C13 C12 C15 C16 -167.4(3) . . . . ?
C13 C12 C11 C10 0.4(5) . . . . ?
C18 N2 C17 C16 1.0(6) . . . . ?
C17 N2 C18 C19 -1.2(6) . . . . ?
C14 N1 C10 C11 -2.2(5) . . . . ?
C25 C24 C23 C22 -1.1(5) . . . . ?
C26 C25 C27 O9 115.9(3) . . . . ?
C26 C25 C27 O8 -62.2(4) . . . . ?
C26 C25 C24 O10 177.3(3) . . . . ?
C26 C25 C24 C23 -0.6(5) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C27 C25 C26 C21 -178.5(3) . . . . ?
C27 C25 C24 O10 -2.1(5) . . . . ?
C27 C25 C24 C23 180.0(3) . . . . ?
C24 C25 C26 C21 2.1(5) . . . . ?
C24 C25 C27 O9 -64.7(4) . . . . ?
C24 C25 C27 O8 117.3(4) . . . . ?
C24 C23 C22 C21 1.3(5) . . . . ?
C22 C21 C26 C25 -1.9(5) . . . . ?
C28 O10 C24 C25 -175.7(3) . . . . ?
C28 O10 C24 C23 2.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
