# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_1beta
_database_code_depnum_ccdc_archive 'CCDC 1470523'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Cu2 N4 O6'
_chemical_formula_sum            'C28 H20 Cu2 N4 O6'
_chemical_formula_weight         635.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.660(3)
_cell_length_b                   17.170(6)
_cell_length_c                   10.738(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.13(3)
_cell_angle_gamma                90
_cell_volume                     1224.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    785
_cell_measurement_theta_min      4.4769
_cell_measurement_theta_max      28.8618

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.791
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44. Empirical absorption 
correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7313
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.222
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2627
_reflns_number_gt                2188
_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       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_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)+(0.0373P)²+0.0884P] 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         2627
_refine_ls_number_parameters     184
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.69827(4) 0.03921(2) 0.99111(2) 0.02530(10) Uani 1 1 d . . . . .
N1 N 0.8810(3) 0.04517(10) 0.86179(16) 0.0249(4) Uani 1 1 d . . . . .
N2 N 1.0540(3) 0.09002(11) 0.89197(16) 0.0275(4) Uani 1 1 d . . . . .
O1 O 0.8888(2) 0.11104(9) 1.07017(14) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.5035(2) -0.02096(9) 0.88871(13) 0.0267(3) Uani 1 1 d . . . . .
O3 O 1.6511(2) 0.32689(11) 1.18480(15) 0.0403(4) Uani 1 1 d D . . . .
C1 C 1.0385(3) 0.12338(12) 1.00233(19) 0.0241(4) Uani 1 1 d . . . . .
C2 C 1.1980(3) 0.17713(12) 1.04926(19) 0.0244(5) Uani 1 1 d . . . . .
C7 C 1.3734(3) 0.18876(13) 0.9862(2) 0.0279(5) Uani 1 1 d . . . . .
H7 H 1.3892 0.1623 0.9120 0.034 Uiso 1 1 calc R U . . .
C6 C 1.5220(3) 0.23855(13) 1.0328(2) 0.0290(5) Uani 1 1 d . . . . .
H6 H 1.6374 0.2454 0.9901 0.035 Uiso 1 1 calc R U . . .
C5 C 1.5002(3) 0.27899(13) 1.14386(19) 0.0278(5) Uani 1 1 d . . . . .
C4 C 1.3246(3) 0.26836(14) 1.2061(2) 0.0328(5) Uani 1 1 d . . . . .
H4 H 1.3075 0.2955 1.2795 0.039 Uiso 1 1 calc R U . . .
C3 C 1.1778(3) 0.21815(13) 1.1595(2) 0.0307(5) Uani 1 1 d . . . . .
H3 H 1.0625 0.2114 1.2024 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8658(3) 0.01187(13) 0.7544(2) 0.0292(5) Uani 1 1 d . . . . .
H8 H 0.9724 0.0178 0.7038 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6976(3) -0.03374(12) 0.7066(2) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.5211(3) -0.04768(12) 0.77059(19) 0.0247(5) Uani 1 1 d . . . . .
C11 C 0.3667(4) -0.09005(14) 0.7098(2) 0.0350(6) Uani 1 1 d . . . . .
H11 H 0.2498 -0.0990 0.7500 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3811(4) -0.11927(15) 0.5918(2) 0.0397(6) Uani 1 1 d . . . . .
H12 H 0.2739 -0.1471 0.5534 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5546(4) -0.10781(15) 0.5286(2) 0.0403(6) Uani 1 1 d . . . . .
H13 H 0.5654 -0.1286 0.4494 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7078(4) -0.06546(15) 0.5857(2) 0.0356(6) Uani 1 1 d . . . . .
H14 H 0.8232 -0.0571 0.5436 0.043 Uiso 1 1 calc R U . . .
H3O H 1.624(4) 0.3519(13) 1.2453(16) 0.043 Uiso 1 1 d D 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 N1 1.9140(18) . ?
Cu1 O1 1.9226(16) . ?
Cu1 O2 1.9376(16) . ?
Cu1 O2 1.9540(15) 3_657 ?
Cu1 Cu1 2.9827(11) 3_657 ?
N1 C8 1.284(3) . ?
N1 N2 1.404(2) . ?
N2 C1 1.327(3) . ?
O1 C1 1.294(2) . ?
O2 C10 1.362(2) . ?
O2 Cu1 1.9540(15) 3_657 ?
O3 C5 1.348(3) . ?
O3 H3O 0.811(10) . ?
C1 C2 1.469(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.406(3) . ?
C7 C6 1.374(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.397(3) . ?
C6 H6 0.9300 . ?
C5 C4 1.400(3) . ?
C4 C3 1.371(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C8 C9 1.431(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.414(3) . ?
C9 C10 1.424(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(3) . ?
C13 H13 0.9300 . ?
C14 H14 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
N1 Cu1 O1 81.50(7) . . ?
N1 Cu1 O2 92.95(7) . . ?
O1 Cu1 O2 170.49(6) . . ?
N1 Cu1 O2 172.33(7) . 3_657 ?
O1 Cu1 O2 105.94(6) . 3_657 ?
O2 Cu1 O2 79.93(7) . 3_657 ?
N1 Cu1 Cu1 133.06(6) . 3_657 ?
O1 Cu1 Cu1 145.14(5) . 3_657 ?
O2 Cu1 Cu1 40.17(4) . 3_657 ?
O2 Cu1 Cu1 39.76(5) 3_657 3_657 ?
C8 N1 N2 117.50(17) . . ?
C8 N1 Cu1 127.90(16) . . ?
N2 N1 Cu1 114.58(13) . . ?
C1 N2 N1 109.11(16) . . ?
C1 O1 Cu1 111.54(13) . . ?
C10 O2 Cu1 127.52(14) . . ?
C10 O2 Cu1 132.12(14) . 3_657 ?
Cu1 O2 Cu1 100.07(7) . 3_657 ?
C5 O3 H3O 112.2(18) . . ?
O1 C1 N2 123.02(19) . . ?
O1 C1 C2 118.52(18) . . ?
N2 C1 C2 118.46(18) . . ?
C3 C2 C7 118.2(2) . . ?
C3 C2 C1 119.84(19) . . ?
C7 C2 C1 121.99(19) . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O3 C5 C6 117.45(18) . . ?
O3 C5 C4 123.5(2) . . ?
C6 C5 C4 119.0(2) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N1 C8 C9 125.1(2) . . ?
N1 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C14 C9 C10 118.3(2) . . ?
C14 C9 C8 116.9(2) . . ?
C10 C9 C8 124.81(19) . . ?
O2 C10 C11 120.35(19) . . ?
O2 C10 C9 121.50(19) . . ?
C11 C10 C9 118.15(19) . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C9 122.3(2) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?

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
C8 N1 N2 C1 176.40(19) . . . . ?
Cu1 N1 N2 C1 -5.3(2) . . . . ?
Cu1 O1 C1 N2 0.3(3) . . . . ?
Cu1 O1 C1 C2 179.92(14) . . . . ?
N1 N2 C1 O1 3.3(3) . . . . ?
N1 N2 C1 C2 -176.33(17) . . . . ?
O1 C1 C2 C3 -5.1(3) . . . . ?
N2 C1 C2 C3 174.5(2) . . . . ?
O1 C1 C2 C7 174.68(19) . . . . ?
N2 C1 C2 C7 -5.7(3) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 -179.12(19) . . . . ?
C2 C7 C6 C5 -0.4(3) . . . . ?
C7 C6 C5 O3 179.9(2) . . . . ?
C7 C6 C5 C4 -0.5(3) . . . . ?
O3 C5 C4 C3 -179.5(2) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
N2 N1 C8 C9 -177.84(19) . . . . ?
Cu1 N1 C8 C9 4.2(3) . . . . ?
N1 C8 C9 C14 179.6(2) . . . . ?
N1 C8 C9 C10 1.1(4) . . . . ?
Cu1 O2 C10 C11 -179.87(16) . . . . ?
Cu1 O2 C10 C11 7.7(3) 3_657 . . . ?
Cu1 O2 C10 C9 0.7(3) . . . . ?
Cu1 O2 C10 C9 -171.80(15) 3_657 . . . ?
C14 C9 C10 O2 178.0(2) . . . . ?
C8 C9 C10 O2 -3.5(3) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 177.0(2) . . . . ?
O2 C10 C11 C12 -178.6(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C8 C9 C14 C13 -177.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O N2 0.811(10) 1.948(10) 2.758(2) 179(3) 4_666
C11 H11 O1 0.93 2.21 3.031(3) 147.0 3_657

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.061

_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_1py_new
_database_code_depnum_ccdc_archive 'CCDC 1470524'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-20 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            'C19 H15 Cu N3 O3'
_chemical_formula_weight         396.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   38.0051(15)
_cell_length_b                   12.0227(3)
_cell_length_c                   7.3639(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3364.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3293
_cell_measurement_theta_min      4.6501
_cell_measurement_theta_max      75.5197

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.049
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4401
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.654
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_point_group_measured_fraction_full 0.777
_reflns_number_total             2401
_reflns_number_gt                2328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_max     0.513
_reflns_Friedel_fraction_full    0.516

_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       
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;

_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0764P)²+0.2199P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2401
_refine_ls_number_parameters     238
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.12366(2) 0.00944(4) 0.45906(11) 0.04017(19) Uani 1 1 d . . . . .
N1 N 0.13166(7) -0.1484(2) 0.4378(5) 0.0373(6) Uani 1 1 d . . . . .
N2 N 0.16384(7) -0.1765(2) 0.3583(4) 0.0386(6) Uani 1 1 d . . . . .
N3 N 0.12055(7) 0.1763(2) 0.4707(6) 0.0421(7) Uani 1 1 d . . . . .
O1 O 0.16640(7) 0.01224(19) 0.3142(5) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.08547(7) -0.0122(2) 0.6229(5) 0.0529(7) Uani 1 1 d . . . . .
O3 O 0.31439(6) -0.1230(2) -0.0110(5) 0.0505(7) Uani 1 1 d D . . . .
H3O H 0.3189(12) -0.184(3) -0.047(8) 0.061 Uiso 1 1 d D U . . .
C1 C 0.17961(8) -0.0856(3) 0.2993(5) 0.0361(7) Uani 1 1 d . . . . .
C2 C 0.21474(8) -0.0973(3) 0.2131(5) 0.0351(6) Uani 1 1 d . . . . .
C3 C 0.23749(9) -0.0075(3) 0.2072(7) 0.0407(7) Uani 1 1 d . . . . .
H3 H 0.2302 0.0608 0.2529 0.049 Uiso 1 1 calc R U . . .
C4 C 0.27078(11) -0.0173(3) 0.1347(7) 0.0455(8) Uani 1 1 d . . . . .
H4 H 0.2859 0.0436 0.1340 0.055 Uiso 1 1 calc R U . . .
C5 C 0.28184(9) -0.1186(3) 0.0626(5) 0.0393(7) Uani 1 1 d . . . . .
C6 C 0.25939(9) -0.2099(3) 0.0702(5) 0.0399(7) Uani 1 1 d . . . . .
H6 H 0.2667 -0.2784 0.0253 0.048 Uiso 1 1 calc R U . . .
C7 C 0.22621(9) -0.1989(3) 0.1444(6) 0.0392(7) Uani 1 1 d . . . . .
H7 H 0.2113 -0.2602 0.1484 0.047 Uiso 1 1 calc R U . . .
C8 C 0.11079(9) -0.2269(3) 0.4840(6) 0.0420(8) Uani 1 1 d . . . . .
H8 H 0.1174 -0.2996 0.4582 0.050 Uiso 1 1 calc R U . . .
C9 C 0.07769(9) -0.2091(3) 0.5733(6) 0.0431(8) Uani 1 1 d . . . . .
C10 C 0.06682(9) -0.1039(3) 0.6393(6) 0.0456(8) Uani 1 1 d . . . . .
C11 C 0.03523(11) -0.0991(4) 0.7360(8) 0.0602(12) Uani 1 1 d . . . . .
H11 H 0.0282 -0.0313 0.7848 0.072 Uiso 1 1 calc R U . . .
C12 C 0.01402(12) -0.1906(4) 0.7622(8) 0.0671(12) Uani 1 1 d . . . . .
H12 H -0.0071 -0.1837 0.8246 0.081 Uiso 1 1 calc R U . . .
C13 C 0.02448(12) -0.2940(4) 0.6945(9) 0.0688(14) Uani 1 1 d . . . . .
H13 H 0.0104 -0.3563 0.7111 0.083 Uiso 1 1 calc R U . . .
C14 C 0.05592(10) -0.3025(4) 0.6029(7) 0.0582(11) Uani 1 1 d . . . . .
H14 H 0.0630 -0.3716 0.5593 0.070 Uiso 1 1 calc R U . . .
C15 C 0.14642(10) 0.2394(3) 0.4034(6) 0.0482(9) Uani 1 1 d . . . . .
H15 H 0.1652 0.2047 0.3461 0.058 Uiso 1 1 calc R U . . .
C16 C 0.14636(13) 0.3547(3) 0.4155(7) 0.0594(11) Uani 1 1 d . . . . .
H16 H 0.1648 0.3964 0.3685 0.071 Uiso 1 1 calc R U . . .
C17 C 0.11819(15) 0.4057(4) 0.4991(9) 0.0732(16) Uani 1 1 d . . . . .
H17 H 0.1176 0.4826 0.5121 0.088 Uiso 1 1 calc R U . . .
C18 C 0.09080(14) 0.3412(4) 0.5633(8) 0.0695(13) Uani 1 1 d . . . . .
H18 H 0.0712 0.3742 0.6167 0.083 Uiso 1 1 calc R U . . .
C19 C 0.09290(11) 0.2266(3) 0.5471(6) 0.0513(9) Uani 1 1 d . . . . .
H19 H 0.0745 0.1833 0.5907 0.062 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
Cu1 O2 1.905(3) . ?
Cu1 N1 1.928(3) . ?
Cu1 O1 1.943(3) . ?
Cu1 N3 2.011(3) . ?
N1 C8 1.279(5) . ?
N1 N2 1.397(4) . ?
N2 C1 1.320(5) . ?
N3 C19 1.337(5) . ?
N3 C15 1.337(5) . ?
O1 C1 1.284(4) . ?
O2 C10 1.316(5) . ?
O3 C5 1.352(4) . ?
O3 H3O 0.80(2) . ?
C1 C2 1.485(4) . ?
C2 C3 1.383(5) . ?
C2 C7 1.392(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.436(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.412(5) . ?
C9 C10 1.417(6) . ?
C10 C11 1.397(6) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 H19 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
O2 Cu1 N1 92.13(12) . . ?
O2 Cu1 O1 170.61(13) . . ?
N1 Cu1 O1 80.83(11) . . ?
O2 Cu1 N3 93.70(13) . . ?
N1 Cu1 N3 173.86(12) . . ?
O1 Cu1 N3 93.16(12) . . ?
C8 N1 N2 118.4(3) . . ?
C8 N1 Cu1 127.4(2) . . ?
N2 N1 Cu1 114.2(2) . . ?
C1 N2 N1 109.6(3) . . ?
C19 N3 C15 118.5(3) . . ?
C19 N3 Cu1 121.0(3) . . ?
C15 N3 Cu1 120.5(3) . . ?
C1 O1 Cu1 111.0(2) . . ?
C10 O2 Cu1 125.7(3) . . ?
C5 O3 H3O 111(3) . . ?
O1 C1 N2 123.5(3) . . ?
O1 C1 C2 118.4(3) . . ?
N2 C1 C2 118.1(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 121.3(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O3 C5 C6 123.1(3) . . ?
O3 C5 C4 117.6(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C9 123.7(3) . . ?
N1 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C14 C9 C10 119.1(4) . . ?
C14 C9 C8 117.8(3) . . ?
C10 C9 C8 123.1(3) . . ?
O2 C10 C11 118.4(4) . . ?
O2 C10 C9 124.0(3) . . ?
C11 C10 C9 117.5(4) . . ?
C12 C11 C10 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
N3 C15 C16 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N3 C19 C18 122.1(4) . . ?
N3 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?

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
C8 N1 N2 C1 172.0(4) . . . . ?
Cu1 N1 N2 C1 -6.5(4) . . . . ?
Cu1 O1 C1 N2 6.8(5) . . . . ?
Cu1 O1 C1 C2 -172.3(2) . . . . ?
N1 N2 C1 O1 -0.4(5) . . . . ?
N1 N2 C1 C2 178.8(3) . . . . ?
O1 C1 C2 C3 22.0(5) . . . . ?
N2 C1 C2 C3 -157.2(4) . . . . ?
O1 C1 C2 C7 -161.0(4) . . . . ?
N2 C1 C2 C7 19.8(5) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 O3 178.3(4) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
O3 C5 C6 C7 -178.8(3) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 C6 C7 C2 -0.3(6) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C1 C2 C7 C6 -177.7(3) . . . . ?
N2 N1 C8 C9 177.4(3) . . . . ?
Cu1 N1 C8 C9 -4.3(6) . . . . ?
N1 C8 C9 C14 174.8(4) . . . . ?
N1 C8 C9 C10 -8.0(6) . . . . ?
Cu1 O2 C10 C11 -166.4(3) . . . . ?
Cu1 O2 C10 C9 17.3(6) . . . . ?
C14 C9 C10 O2 178.3(4) . . . . ?
C8 C9 C10 O2 1.1(7) . . . . ?
C14 C9 C10 C11 2.0(6) . . . . ?
C8 C9 C10 C11 -175.2(4) . . . . ?
O2 C10 C11 C12 -179.4(5) . . . . ?
C9 C10 C11 C12 -2.8(7) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C9 -0.9(8) . . . . ?
C10 C9 C14 C13 -0.2(7) . . . . ?
C8 C9 C14 C13 177.1(5) . . . . ?
C19 N3 C15 C16 2.4(7) . . . . ?
Cu1 N3 C15 C16 -176.9(3) . . . . ?
N3 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C17 C18 C19 2.0(9) . . . . ?
C15 N3 C19 C18 -2.0(7) . . . . ?
Cu1 N3 C19 C18 177.3(4) . . . . ?
C17 C18 C19 N3 -0.2(8) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_2MeOH_cubane_revised
_database_code_depnum_ccdc_archive 'CCDC 1470525'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_vrf_PLAT417_2MeOH_cubane_revised 
;
PROBLEM: Short Inter D-H..H-D H2WA .. H34O .. 1.60 Ang.
RESPONSE: 
Smeared electron density defining solvent molecules of
crystallization has been evaluated due to the best fitted 
refinement model and to avoid SQUEEZE option.
Accordingly, the hydrogen atoms of O2W water molecule are 
found in difference Fourier maps and refined with SHELXL 
DFIX and DANG instructions. The O2W water molecule is 
strongly incorporated in crystal lattice forming hydrogen
bonds with O34, N2, N72 and O10W atoms.
;
# end Validation Reply Form 
_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            'C121 H107 Cu8 N16 O43'
_chemical_formula_weight         2981.54

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   25.8273(11)
_cell_length_b                   21.2967(16)
_cell_length_c                   23.5033(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.619(5)
_cell_angle_gamma                90
_cell_volume                     12885.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11593
_cell_measurement_theta_min      4.0414
_cell_measurement_theta_max      28.5231

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             6084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.385
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44. Empirical absorption correction 
using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100527
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.110
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             29376
_reflns_number_gt                17512
_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       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0711P)²+44.1419P] 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         29376
_refine_ls_number_parameters     1717
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.47810(3) 0.14372(3) 0.31335(3) 0.02112(18) Uani 1 1 d . . . . .
Cu2 Cu 0.50841(3) -0.01361(4) 0.29201(4) 0.02201(19) Uani 1 1 d . . . . .
Cu3 Cu 0.43165(3) 0.06691(3) 0.20391(4) 0.02196(18) Uani 1 1 d . . . . .
Cu4 Cu 0.39895(3) 0.02792(3) 0.33820(3) 0.02106(18) Uani 1 1 d . . . . .
Cu5 Cu 0.07124(3) 0.37927(4) 0.29814(4) 0.02242(19) Uani 1 1 d . . . . .
Cu6 Cu 0.01999(3) 0.31611(4) 0.18490(4) 0.02345(19) Uani 1 1 d . . . . .
Cu7 Cu 0.10361(3) 0.42698(4) 0.16880(4) 0.02199(19) Uani 1 1 d . . . . .
Cu8 Cu -0.00491(3) 0.46964(4) 0.21632(3) 0.02296(19) Uani 1 1 d . . . . .
N11 N 0.54807(19) 0.1698(2) 0.3335(2) 0.0212(12) Uani 1 1 d . . . . .
N12 N 0.5555(2) 0.2000(2) 0.3858(2) 0.0255(12) Uani 1 1 d . . . . .
N21 N 0.57552(18) -0.0054(2) 0.3314(2) 0.0226(12) Uani 1 1 d . . . . .
N22 N 0.61637(19) -0.0237(3) 0.2996(3) 0.0273(13) Uani 1 1 d . . . . .
N31 N 0.36823(18) 0.0396(2) 0.1634(2) 0.0228(12) Uani 1 1 d . . . . .
N32 N 0.3397(2) 0.0868(2) 0.1345(2) 0.0249(12) Uani 1 1 d . . . . .
N41 N 0.32560(19) 0.0291(2) 0.3198(2) 0.0207(11) Uani 1 1 d . . . . .
N42 N 0.30122(19) -0.0289(2) 0.3247(2) 0.0224(12) Uani 1 1 d . . . . .
N51 N 0.13501(19) 0.4026(2) 0.3397(2) 0.0234(12) Uani 1 1 d . . . . .
N52 N 0.16381(19) 0.3515(2) 0.3646(2) 0.0238(12) Uani 1 1 d . . . . .
N61 N -0.05153(19) 0.2990(2) 0.1621(2) 0.0232(12) Uani 1 1 d . . . . .
N62 N -0.05992(19) 0.2794(3) 0.1058(3) 0.0282(13) Uani 1 1 d . . . . .
N71 N 0.17728(19) 0.4219(2) 0.1836(2) 0.0244(12) Uani 1 1 d . . . . .
N72 N 0.20304(19) 0.4792(2) 0.1782(3) 0.0286(13) Uani 1 1 d . . . . .
N81 N -0.07104(19) 0.4691(2) 0.1735(2) 0.0239(12) Uani 1 1 d . . . . .
N82 N -0.11254(19) 0.4832(2) 0.2058(2) 0.0238(12) Uani 1 1 d . . . . .
O11 O 0.46674(16) 0.1840(2) 0.38336(19) 0.0253(10) Uani 1 1 d . . . . .
O12 O 0.49539(15) 0.1000(2) 0.24598(19) 0.0236(10) Uani 1 1 d . . . . .
O13 O 0.49840(17) 0.0535(2) 0.1438(2) 0.0287(11) Uani 1 1 d . . . . .
O14 O 0.49494(17) 0.3017(2) 0.6275(2) 0.0289(11) Uani 1 1 d . . . . .
H14O H 0.4650 0.3150 0.6323 0.043 Uiso 1 1 calc R U . . .
O21 O 0.54906(16) -0.0431(2) 0.2326(2) 0.0268(11) Uani 1 1 d . . . . .
O22 O 0.47446(15) 0.02344(19) 0.35493(19) 0.0225(10) Uani 1 1 d . . . . .
O24 O 0.73495(18) -0.1234(3) 0.0900(2) 0.0372(12) Uani 1 1 d . . . . .
H24O H 0.7641 -0.1326 0.1064 0.056 Uiso 1 1 calc R U . . .
O23 O 0.41284(16) 0.0645(2) 0.4293(2) 0.0285(11) Uani 1 1 d . . . . .
O31 O 0.41066(16) 0.14503(19) 0.1682(2) 0.0261(10) Uani 1 1 d . . . . .
O32 O 0.44112(15) -0.01191(18) 0.24391(19) 0.0213(10) Uani 1 1 d . . . . .
O34 O 0.2735(2) 0.3657(2) 0.0628(2) 0.0472(15) Uani 1 1 d . . . . .
H34O H 0.2806 0.3948 0.0863 0.071 Uiso 1 1 calc R U . . .
O33 O 0.47389(17) -0.1115(2) 0.2986(2) 0.0280(11) Uani 1 1 d . . . . .
O41 O 0.38340(15) -0.0579(2) 0.3602(2) 0.0253(10) Uani 1 1 d . . . . .
O42 O 0.40662(15) 0.11034(18) 0.30021(18) 0.0193(9) Uani 1 1 d . . . . .
O44 O 0.2572(2) -0.3140(2) 0.3704(3) 0.0452(14) Uani 1 1 d . . . . .
H44O H 0.2649 -0.3284 0.4032 0.068 Uiso 1 1 calc R U . . .
O43 O 0.43214(15) 0.22825(19) 0.27491(19) 0.0241(10) Uani 1 1 d . . . . .
O51 O 0.09397(16) 0.2974(2) 0.32347(19) 0.0250(10) Uani 1 1 d . . . . .
O52 O 0.06166(16) 0.46220(19) 0.26534(19) 0.0241(10) Uani 1 1 d . . . . .
O54 O 0.2220(2) 0.0676(2) 0.4283(2) 0.0393(13) Uani 1 1 d . . . . .
H54O H 0.2115 0.0383 0.4064 0.059 Uiso 1 1 calc R U . . .
O53 O 0.03156(17) 0.5654(2) 0.2166(2) 0.0297(11) Uani 1 1 d . . . . .
O61 O 0.02898(16) 0.2866(2) 0.1108(2) 0.0289(11) Uani 1 1 d . . . . .
O62 O 0.00531(15) 0.3518(2) 0.25659(19) 0.0232(10) Uani 1 1 d . . . . .
O64 O 0.00557(17) 0.2547(2) -0.1503(2) 0.0287(11) Uani 1 1 d . . . . .
H64O H 0.0351 0.2414 -0.1570 0.043 Uiso 1 1 calc R U . . .
O63 O 0.00449(17) 0.3897(2) 0.3607(2) 0.0308(11) Uani 1 1 d . . . . .
O71 O 0.11993(15) 0.5131(2) 0.1528(2) 0.0256(10) Uani 1 1 d . . . . .
O72 O 0.09372(15) 0.34256(19) 0.20039(18) 0.0216(10) Uani 1 1 d . . . . .
O74 O 0.2480(2) 0.7614(2) 0.1136(3) 0.0448(14) Uani 1 1 d . . . . .
H74O H 0.2536 0.7826 0.1435 0.067 Uiso 1 1 calc R U . . .
O73 O 0.06347(16) 0.2238(2) 0.2131(2) 0.0278(11) Uani 1 1 d . . . . .
O81 O -0.04692(16) 0.4952(2) 0.2768(2) 0.0264(10) Uani 1 1 d . . . . .
O82 O 0.02865(15) 0.4353(2) 0.15157(19) 0.0254(10) Uani 1 1 d . . . . .
O84 O -0.24140(17) 0.5580(2) 0.4144(2) 0.0357(12) Uani 1 1 d . . . . .
H84O H -0.2717 0.5553 0.3988 0.054 Uiso 1 1 calc R U . . .
O83 O 0.09273(16) 0.4049(2) 0.0740(2) 0.0302(11) Uani 1 1 d . . . . .
C11 C 0.5098(2) 0.2054(3) 0.4086(3) 0.0242(14) Uani 1 1 d . . . . .
C12 C 0.5074(2) 0.2355(3) 0.4640(3) 0.0269(15) Uani 1 1 d . . . . .
C13 C 0.5505(3) 0.2412(3) 0.5036(3) 0.0281(16) Uani 1 1 d . . . . .
H13 H 0.5838 0.2291 0.4932 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5454(2) 0.2639(3) 0.5565(3) 0.0254(15) Uani 1 1 d . . . . .
H14 H 0.5752 0.2672 0.5828 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4969(2) 0.2828(3) 0.5737(3) 0.0239(14) Uani 1 1 d . . . . .
C16 C 0.4544(2) 0.2789(3) 0.5336(3) 0.0274(15) Uani 1 1 d . . . . .
H16 H 0.4212 0.2925 0.5434 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4598(2) 0.2557(3) 0.4803(3) 0.0276(15) Uani 1 1 d . . . . .
H17 H 0.4302 0.2534 0.4537 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5874(2) 0.1611(3) 0.3039(3) 0.0241(15) Uani 1 1 d . . . . .
H18 H 0.6203 0.1747 0.3202 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5855(2) 0.1326(3) 0.2488(3) 0.0249(15) Uani 1 1 d . . . . .
C21 C 0.5977(2) -0.0416(3) 0.2481(3) 0.0230(14) Uani 1 1 d . . . . .
C22 C 0.6346(2) -0.0611(3) 0.2072(3) 0.0247(15) Uani 1 1 d . . . . .
C23 C 0.6881(2) -0.0609(3) 0.2215(3) 0.0273(15) Uani 1 1 d . . . . .
H23 H 0.7015 -0.0459 0.2578 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7214(3) -0.0825(3) 0.1829(3) 0.0310(17) Uani 1 1 d . . . . .
H24 H 0.7577 -0.0836 0.1937 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7034(3) -0.1026(3) 0.1290(3) 0.0325(17) Uani 1 1 d . . . . .
C26 C 0.6503(3) -0.1008(3) 0.1142(3) 0.0323(16) Uani 1 1 d . . . . .
H26 H 0.6369 -0.1139 0.0772 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6170(3) -0.0800(3) 0.1530(3) 0.0289(16) Uani 1 1 d . . . . .
H27 H 0.5808 -0.0787 0.1421 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5874(2) 0.0176(3) 0.3809(3) 0.0260(15) Uani 1 1 d . . . . .
H28 H 0.6232 0.0203 0.3934 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5503(2) 0.0397(3) 0.4193(3) 0.0242(15) Uani 1 1 d . . . . .
C31 C 0.3652(2) 0.1406(3) 0.1414(3) 0.0241(15) Uani 1 1 d . . . . .
C32 C 0.3412(2) 0.1990(3) 0.1183(3) 0.0257(15) Uani 1 1 d . . . . .
C33 C 0.3614(3) 0.2562(3) 0.1396(3) 0.0251(15) Uani 1 1 d . . . . .
H33 H 0.3904 0.2563 0.1670 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3394(3) 0.3128(3) 0.1210(3) 0.0276(15) Uani 1 1 d . . . . .
H34 H 0.3535 0.3514 0.1355 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2974(3) 0.3128(3) 0.0817(3) 0.0336(17) Uani 1 1 d . . . . .
C36 C 0.2769(3) 0.2560(3) 0.0599(3) 0.0399(19) Uani 1 1 d . . . . .
H36 H 0.2477 0.2560 0.0326 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2992(3) 0.2003(3) 0.0782(3) 0.0344(17) Uani 1 1 d . . . . .
H37 H 0.2855 0.1619 0.0630 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3507(2) -0.0170(3) 0.1589(3) 0.0268(15) Uani 1 1 d . . . . .
H38 H 0.3212 -0.0243 0.1330 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3730(2) -0.0699(3) 0.1904(3) 0.0248(15) Uani 1 1 d . . . . .
C41 C 0.3352(2) -0.0700(3) 0.3461(3) 0.0224(14) Uani 1 1 d . . . . .
C42 C 0.3156(2) -0.1347(3) 0.3533(3) 0.0250(15) Uani 1 1 d . . . . .
C43 C 0.3332(3) -0.1704(3) 0.3995(3) 0.0323(17) Uani 1 1 d . . . . .
H43 H 0.3589 -0.1538 0.4266 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3137(3) -0.2308(3) 0.4073(4) 0.0359(18) Uani 1 1 d . . . . .
H44 H 0.3253 -0.2547 0.4399 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2773(3) -0.2552(3) 0.3667(4) 0.0357(18) Uani 1 1 d . . . . .
C46 C 0.2599(3) -0.2201(3) 0.3204(4) 0.0376(18) Uani 1 1 d . . . . .
H46 H 0.2352 -0.2372 0.2925 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2783(2) -0.1598(3) 0.3141(3) 0.0307(16) Uani 1 1 d . . . . .
H47 H 0.2652 -0.1352 0.2824 0.037 Uiso 1 1 calc R U . . .
C48 C 0.2970(2) 0.0775(3) 0.3106(3) 0.0207(14) Uani 1 1 d . . . . .
H48 H 0.2604 0.0717 0.3075 0.025 Uiso 1 1 calc R U . . .
C49 C 0.3167(2) 0.1411(3) 0.3047(3) 0.0196(13) Uani 1 1 d . . . . .
C51 C 0.1386(2) 0.2997(3) 0.3525(3) 0.0242(15) Uani 1 1 d . . . . .
C52 C 0.1609(2) 0.2387(3) 0.3725(3) 0.0228(14) Uani 1 1 d . . . . .
C53 C 0.1405(2) 0.1831(3) 0.3502(3) 0.0274(15) Uani 1 1 d . . . . .
H53 H 0.1125 0.1850 0.3216 0.033 Uiso 1 1 calc R U . . .
C54 C 0.1593(3) 0.1250(3) 0.3680(3) 0.0296(16) Uani 1 1 d . . . . .
H54 H 0.1443 0.0875 0.3522 0.036 Uiso 1 1 calc R U . . .
C55 C 0.2003(3) 0.1229(3) 0.4090(3) 0.0274(15) Uani 1 1 d . . . . .
C56 C 0.2213(3) 0.1771(3) 0.4318(3) 0.0325(17) Uani 1 1 d . . . . .
H56 H 0.2495 0.1750 0.4603 0.039 Uiso 1 1 calc R U . . .
C57 C 0.2024(3) 0.2341(3) 0.4142(3) 0.0280(15) Uani 1 1 d . . . . .
H57 H 0.2176 0.2713 0.4305 0.034 Uiso 1 1 calc R U . . .
C58 C 0.1527(2) 0.4579(3) 0.3501(3) 0.0255(15) Uani 1 1 d . . . . .
H58 H 0.1819 0.4624 0.3772 0.031 Uiso 1 1 calc R U . . .
C59 C 0.1309(2) 0.5133(3) 0.3232(3) 0.0256(15) Uani 1 1 d . . . . .
C61 C -0.0147(3) 0.2758(3) 0.0829(3) 0.0252(15) Uani 1 1 d . . . . .
C62 C -0.0124(2) 0.2619(3) 0.0226(3) 0.0232(14) Uani 1 1 d . . . . .
C63 C -0.0542(3) 0.2688(3) -0.0183(3) 0.0265(15) Uani 1 1 d . . . . .
H63 H -0.0878 0.2761 -0.0060 0.032 Uiso 1 1 calc R U . . .
C64 C -0.0485(3) 0.2654(3) -0.0746(3) 0.0286(16) Uani 1 1 d . . . . .
H64 H -0.0776 0.2705 -0.1015 0.034 Uiso 1 1 calc R U . . .
C65 C 0.0010(2) 0.2542(3) -0.0934(3) 0.0236(14) Uani 1 1 d . . . . .
C66 C 0.0426(3) 0.2447(3) -0.0544(3) 0.0297(16) Uani 1 1 d . . . . .
H66 H 0.0759 0.2358 -0.0670 0.036 Uiso 1 1 calc R U . . .
C67 C 0.0360(2) 0.2479(3) 0.0028(3) 0.0325(17) Uani 1 1 d . . . . .
H67 H 0.0649 0.2406 0.0295 0.039 Uiso 1 1 calc R U . . .
C68 C -0.0904(2) 0.3049(3) 0.1923(3) 0.0271(15) Uani 1 1 d . . . . .
H68 H -0.1239 0.2938 0.1754 0.033 Uiso 1 1 calc R U . . .
C69 C -0.0864(2) 0.3271(3) 0.2497(3) 0.0255(15) Uani 1 1 d . . . . .
C71 C 0.1686(3) 0.5225(3) 0.1619(3) 0.0291(16) Uani 1 1 d . . . . .
C72 C 0.1889(2) 0.5863(3) 0.1514(3) 0.0298(16) Uani 1 1 d . . . . .
C73 C 0.2310(3) 0.6116(4) 0.1845(4) 0.046(2) Uani 1 1 d . . . . .
H73 H 0.2472 0.5885 0.2156 0.055 Uiso 1 1 calc R U . . .
C74 C 0.2489(3) 0.6708(4) 0.1718(4) 0.057(3) Uani 1 1 d . . . . .
H74 H 0.2770 0.6882 0.1951 0.069 Uiso 1 1 calc R U . . .
C75 C 0.2272(3) 0.7050(3) 0.1264(4) 0.0367(18) Uani 1 1 d . . . . .
C76 C 0.1844(3) 0.6805(4) 0.0951(4) 0.044(2) Uani 1 1 d . . . . .
H76 H 0.1680 0.7041 0.0644 0.053 Uiso 1 1 calc R U . . .
C77 C 0.1656(3) 0.6232(3) 0.1077(3) 0.0360(18) Uani 1 1 d . . . . .
H77 H 0.1357 0.6077 0.0861 0.043 Uiso 1 1 calc R U . . .
C78 C 0.2043(2) 0.3715(3) 0.1881(3) 0.0248(15) Uani 1 1 d . . . . .
H78 H 0.2410 0.3751 0.1898 0.030 Uiso 1 1 calc R U . . .
C79 C 0.1822(2) 0.3099(3) 0.1908(3) 0.0255(15) Uani 1 1 d . . . . .
C81 C -0.0954(2) 0.4956(3) 0.2585(3) 0.0247(15) Uani 1 1 d . . . . .
C82 C -0.1343(2) 0.5117(3) 0.3002(3) 0.0247(15) Uani 1 1 d . . . . .
C83 C -0.1187(3) 0.5246(3) 0.3560(3) 0.0294(16) Uani 1 1 d . . . . .
H83 H -0.0828 0.5234 0.3686 0.035 Uiso 1 1 calc R U . . .
C84 C -0.1547(3) 0.5393(3) 0.3938(3) 0.0327(17) Uani 1 1 d . . . . .
H84 H -0.1435 0.5471 0.4326 0.039 Uiso 1 1 calc R U . . .
C85 C -0.2069(3) 0.5428(3) 0.3762(3) 0.0267(15) Uani 1 1 d . . . . .
C86 C -0.2230(2) 0.5308(3) 0.3204(3) 0.0298(16) Uani 1 1 d . . . . .
H86 H -0.2588 0.5333 0.3079 0.036 Uiso 1 1 calc R U . . .
C87 C -0.1872(3) 0.5150(3) 0.2821(3) 0.0327(17) Uani 1 1 d . . . . .
H87 H -0.1985 0.5063 0.2434 0.039 Uiso 1 1 calc R U . . .
C88 C -0.0809(2) 0.4579(3) 0.1207(3) 0.0271(16) Uani 1 1 d . . . . .
H88 H -0.1163 0.4598 0.1061 0.033 Uiso 1 1 calc R U . . .
C89 C -0.0435(2) 0.4426(3) 0.0811(3) 0.0229(14) Uani 1 1 d . . . . .
C110 C 0.5410(2) 0.1046(3) 0.2215(3) 0.0218(14) Uani 1 1 d . . . . .
C111 C 0.5438(2) 0.0802(3) 0.1664(3) 0.0241(15) Uani 1 1 d . . . . .
C112 C 0.5889(2) 0.0817(3) 0.1396(3) 0.0302(16) Uani 1 1 d . . . . .
H112 H 0.5903 0.0641 0.1026 0.036 Uiso 1 1 calc R U . . .
C113 C 0.6327(3) 0.1094(3) 0.1672(3) 0.0360(18) Uani 1 1 d . . . . .
H113 H 0.6641 0.1113 0.1488 0.043 Uiso 1 1 calc R U . . .
C114 C 0.6308(3) 0.1336(3) 0.2201(3) 0.0327(17) Uani 1 1 d . . . . .
H114 H 0.6613 0.1519 0.2384 0.039 Uiso 1 1 calc R U . . .
C115 C 0.4952(3) 0.0381(4) 0.0851(4) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.5074 0.0738 0.0634 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4591 0.0287 0.0720 0.079 Uiso 1 1 calc R U . . .
H11C H 0.5170 0.0014 0.0792 0.079 Uiso 1 1 calc R U . . .
C210 C 0.4966(2) 0.0406(3) 0.4057(3) 0.0208(14) Uani 1 1 d . . . . .
C211 C 0.4648(2) 0.0646(3) 0.4474(3) 0.0241(14) Uani 1 1 d . . . . .
C212 C 0.4852(3) 0.0835(3) 0.4993(3) 0.0274(15) Uani 1 1 d . . . . .
H212 H 0.4630 0.0983 0.5267 0.033 Uiso 1 1 calc R U . . .
C213 C 0.5386(3) 0.0815(3) 0.5128(3) 0.0271(15) Uani 1 1 d . . . . .
H213 H 0.5529 0.0950 0.5493 0.033 Uiso 1 1 calc R U . . .
C214 C 0.5704(3) 0.0602(3) 0.4736(3) 0.0287(16) Uani 1 1 d . . . . .
H214 H 0.6068 0.0590 0.4830 0.034 Uiso 1 1 calc R U . . .
C215 C 0.3771(3) 0.0942(4) 0.4645(3) 0.0399(19) Uani 1 1 d . . . . .
H21A H 0.3774 0.0720 0.5010 0.060 Uiso 1 1 calc R U . . .
H21B H 0.3420 0.0928 0.4452 0.060 Uiso 1 1 calc R U . . .
H21C H 0.3874 0.1380 0.4713 0.060 Uiso 1 1 calc R U . . .
C310 C 0.4153(2) -0.0660(3) 0.2305(3) 0.0220(14) Uani 1 1 d . . . . .
C311 C 0.4320(2) -0.1206(3) 0.2602(3) 0.0247(15) Uani 1 1 d . . . . .
C312 C 0.4061(3) -0.1764(3) 0.2511(3) 0.0317(17) Uani 1 1 d . . . . .
H312 H 0.4172 -0.2128 0.2721 0.038 Uiso 1 1 calc R U . . .
C313 C 0.3637(3) -0.1796(3) 0.2112(3) 0.0354(18) Uani 1 1 d . . . . .
H313 H 0.3460 -0.2183 0.2046 0.042 Uiso 1 1 calc R U . . .
C314 C 0.3474(3) -0.1279(3) 0.1814(3) 0.0318(17) Uani 1 1 d . . . . .
H314 H 0.3183 -0.1308 0.1541 0.038 Uiso 1 1 calc R U . . .
C315 C 0.4832(3) -0.1579(3) 0.3425(3) 0.0404(19) Uani 1 1 d . . . . .
H31A H 0.4506 -0.1675 0.3593 0.061 Uiso 1 1 calc R U . . .
H31B H 0.5085 -0.1418 0.3722 0.061 Uiso 1 1 calc R U . . .
H31C H 0.4968 -0.1962 0.3260 0.061 Uiso 1 1 calc R U . . .
C410 C 0.3689(2) 0.1550(3) 0.2974(3) 0.0198(13) Uani 1 1 d . . . . .
C411 C 0.3815(2) 0.2178(3) 0.2878(3) 0.0210(14) Uani 1 1 d . . . . .
C412 C 0.3452(2) 0.2646(3) 0.2901(3) 0.0271(15) Uani 1 1 d . . . . .
H412 H 0.3550 0.3072 0.2851 0.032 Uiso 1 1 calc R U . . .
C413 C 0.2945(2) 0.2500(3) 0.2997(3) 0.0280(16) Uani 1 1 d . . . . .
H413 H 0.2698 0.2828 0.3024 0.034 Uiso 1 1 calc R U . . .
C414 C 0.2796(2) 0.1894(3) 0.3052(3) 0.0249(15) Uani 1 1 d . . . . .
H414 H 0.2442 0.1796 0.3094 0.030 Uiso 1 1 calc R U . . .
C415 C 0.4527(3) 0.2896(3) 0.2874(4) 0.039(2) Uani 1 1 d . . . . .
H41A H 0.4364 0.3198 0.2601 0.059 Uiso 1 1 calc R U . . .
H41B H 0.4903 0.2893 0.2844 0.059 Uiso 1 1 calc R U . . .
H41C H 0.4454 0.3016 0.3262 0.059 Uiso 1 1 calc R U . . .
C510 C 0.0881(2) 0.5131(3) 0.2822(3) 0.0231(14) Uani 1 1 d . . . . .
C511 C 0.0734(3) 0.5713(3) 0.2562(3) 0.0275(15) Uani 1 1 d . . . . .
C512 C 0.1000(3) 0.6252(3) 0.2704(3) 0.0374(18) Uani 1 1 d . . . . .
H512 H 0.0891 0.6636 0.2527 0.045 Uiso 1 1 calc R U . . .
C513 C 0.1423(3) 0.6248(4) 0.3099(4) 0.045(2) Uani 1 1 d . . . . .
H513 H 0.1606 0.6627 0.3191 0.055 Uiso 1 1 calc R U . . .
C514 C 0.1578(3) 0.5704(3) 0.3355(3) 0.0384(18) Uani 1 1 d . . . . .
H514 H 0.1873 0.5704 0.3624 0.046 Uiso 1 1 calc R U . . .
C515 C 0.0211(3) 0.6156(4) 0.1786(4) 0.049(2) Uani 1 1 d . . . . .
H51A H 0.0078 0.6514 0.1993 0.073 Uiso 1 1 calc R U . . .
H51B H -0.0050 0.6027 0.1483 0.073 Uiso 1 1 calc R U . . .
H51C H 0.0531 0.6279 0.1618 0.073 Uiso 1 1 calc R U . . .
C610 C -0.0408(2) 0.3488(3) 0.2805(3) 0.0211(14) Uani 1 1 d . . . . .
C611 C -0.0420(2) 0.3694(3) 0.3363(3) 0.0243(15) Uani 1 1 d . . . . .
C612 C -0.0881(3) 0.3694(3) 0.3630(3) 0.0271(15) Uani 1 1 d . . . . .
H612 H -0.0887 0.3847 0.4009 0.033 Uiso 1 1 calc R U . . .
C613 C -0.1332(2) 0.3470(3) 0.3338(3) 0.0338(17) Uani 1 1 d . . . . .
H613 H -0.1647 0.3464 0.3520 0.041 Uiso 1 1 calc R U . . .
C614 C -0.1325(2) 0.3262(4) 0.2797(3) 0.0334(17) Uani 1 1 d . . . . .
H614 H -0.1637 0.3104 0.2608 0.040 Uiso 1 1 calc R U . . .
C615 C 0.0059(3) 0.4162(4) 0.4160(3) 0.043(2) Uani 1 1 d . . . . .
H61A H -0.0164 0.4535 0.4151 0.064 Uiso 1 1 calc R U . . .
H61B H 0.0417 0.4283 0.4284 0.064 Uiso 1 1 calc R U . . .
H61C H -0.0064 0.3854 0.4426 0.064 Uiso 1 1 calc R U . . .
C710 C 0.1301(2) 0.2963(3) 0.1981(3) 0.0212(14) Uani 1 1 d . . . . .
C711 C 0.1149(2) 0.2341(3) 0.2019(3) 0.0248(15) Uani 1 1 d . . . . .
C712 C 0.1493(3) 0.1857(3) 0.1962(3) 0.0317(17) Uani 1 1 d . . . . .
H712 H 0.1378 0.1435 0.1982 0.038 Uiso 1 1 calc R U . . .
C713 C 0.2010(3) 0.1987(3) 0.1876(3) 0.0304(16) Uani 1 1 d . . . . .
H713 H 0.2248 0.1655 0.1828 0.037 Uiso 1 1 calc R U . . .
C714 C 0.2171(2) 0.2594(3) 0.1861(3) 0.0257(15) Uani 1 1 d . . . . .
H714 H 0.2526 0.2680 0.1819 0.031 Uiso 1 1 calc R U . . .
C715 C 0.0410(3) 0.1661(4) 0.1914(4) 0.051(2) Uani 1 1 d . . . . .
H71A H 0.0491 0.1603 0.1518 0.076 Uiso 1 1 calc R U . . .
H71B H 0.0032 0.1676 0.1931 0.076 Uiso 1 1 calc R U . . .
H71C H 0.0552 0.1309 0.2147 0.076 Uiso 1 1 calc R U . . .
C810 C 0.0098(2) 0.4328(3) 0.0974(3) 0.0211(14) Uani 1 1 d . . . . .
C811 C 0.0423(2) 0.4168(3) 0.0542(3) 0.0240(14) Uani 1 1 d . . . . .
C812 C 0.0237(3) 0.4131(3) -0.0018(3) 0.0295(16) Uani 1 1 d . . . . .
H812 H 0.0465 0.4027 -0.0302 0.035 Uiso 1 1 calc R U . . .
C813 C -0.0286(3) 0.4246(3) -0.0174(3) 0.0310(16) Uani 1 1 d . . . . .
H813 H -0.0413 0.4231 -0.0564 0.037 Uiso 1 1 calc R U . . .
C814 C -0.0615(3) 0.4379(3) 0.0232(3) 0.0297(16) Uani 1 1 d . . . . .
H814 H -0.0973 0.4442 0.0122 0.036 Uiso 1 1 calc R U . . .
C815 C 0.1296(3) 0.3913(4) 0.0336(3) 0.046(2) Uani 1 1 d . . . . .
H81A H 0.1200 0.3520 0.0137 0.069 Uiso 1 1 calc R U . . .
H81B H 0.1642 0.3869 0.0535 0.069 Uiso 1 1 calc R U . . .
H81C H 0.1299 0.4256 0.0058 0.069 Uiso 1 1 calc R U . . .
O1W O 0.20412(16) -0.0322(2) 0.3629(2) 0.0279(11) Uani 1 1 d D . . . .
O2W O 0.29363(17) 0.4678(2) 0.1259(2) 0.0323(11) Uani 1 1 d D . . . .
O3W O -0.16712(19) 0.2712(3) 0.0578(3) 0.0486(15) Uani 1 1 d D . . . .
O4W O 0.1992(2) 0.6067(3) -0.0391(3) 0.0608(17) Uani 1 1 d D . . . .
O5W O 0.2778(2) -0.3849(3) 0.4653(3) 0.0600(17) Uani 1 1 d . . . . .
O6W O 0.6506(2) 0.2590(4) 0.4311(3) 0.075(2) Uani 1 1 d . . . . .
O7M O 0.3636(3) -0.1268(5) 0.0345(5) 0.114(3) Uani 1 1 d . . . . .
H7M H 0.3449 -0.1069 0.0097 0.171 Uiso 1 1 calc R U . . .
C7M C 0.4124(7) -0.1010(10) 0.0397(9) 0.195(11) Uani 1 1 d . . . . .
H70A H 0.4105 -0.0568 0.0281 0.292 Uiso 1 1 calc R U . . .
H70B H 0.4350 -0.1239 0.0153 0.292 Uiso 1 1 calc R U . . .
H70C H 0.4267 -0.1039 0.0796 0.292 Uiso 1 1 calc R U . . .
O7W O -0.2034(2) 0.1872(3) -0.0179(3) 0.0548(16) Uani 1 1 d . . . . .
O8W O 0.2193(4) 0.5069(5) 0.4750(4) 0.116(3) Uiso 1 1 d . . . . .
O9W O -0.1290(4) 0.4094(5) 0.4999(5) 0.139(4) Uiso 1 1 d . . . . .
O10W O 0.2746(4) 0.5217(5) 0.0141(5) 0.146(4) Uiso 1 1 d . . . . .
H1WA H 0.178(3) -0.030(7) 0.338(3) 0.176 Uiso 1 1 d D U . . .
H1WB H 0.232(2) -0.033(7) 0.345(4) 0.176 Uiso 1 1 d D U . . .
H2WA H 0.300(4) 0.466(8) 0.0906(13) 0.176 Uiso 1 1 d D U . . .
H2WB H 0.323(2) 0.463(7) 0.146(4) 0.176 Uiso 1 1 d D U . . .
H3WA H -0.136(2) 0.287(7) 0.060(7) 0.176 Uiso 1 1 d D U . . .
H4WA H 0.222(4) 0.589(6) -0.016(4) 0.176 Uiso 1 1 d D U . . .
H4WB H 0.205(5) 0.596(7) -0.0733(18) 0.176 Uiso 1 1 d D 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 O11 1.899(5) . ?
Cu1 N11 1.913(5) . ?
Cu1 O12 1.921(4) . ?
Cu1 O42 1.979(4) . ?
Cu1 O43 2.301(4) . ?
Cu2 N21 1.906(5) . ?
Cu2 O21 1.919(4) . ?
Cu2 O22 1.946(4) . ?
Cu2 O32 1.996(4) . ?
Cu2 O33 2.277(4) . ?
Cu3 N31 1.918(5) . ?
Cu3 O31 1.921(4) . ?
Cu3 O32 1.930(4) . ?
Cu3 O12 1.980(4) . ?
Cu3 O13 2.332(4) . ?
Cu4 N41 1.909(5) . ?
Cu4 O41 1.950(4) . ?
Cu4 O22 1.961(4) . ?
Cu4 O42 1.986(4) . ?
Cu4 O23 2.279(5) . ?
Cu5 N51 1.911(5) . ?
Cu5 O51 1.919(4) . ?
Cu5 O52 1.935(4) . ?
Cu5 O62 1.982(4) . ?
Cu5 O63 2.364(4) . ?
Cu6 O61 1.883(5) . ?
Cu6 O62 1.914(5) . ?
Cu6 N61 1.916(5) . ?
Cu6 O72 1.991(4) . ?
Cu6 O73 2.333(4) . ?
Cu7 N71 1.909(5) . ?
Cu7 O71 1.926(4) . ?
Cu7 O82 1.954(4) . ?
Cu7 O72 1.970(4) . ?
Cu7 O83 2.272(5) . ?
Cu8 N81 1.911(5) . ?
Cu8 O81 1.935(4) . ?
Cu8 O82 1.953(4) . ?
Cu8 O52 1.998(4) . ?
Cu8 O53 2.246(5) . ?
N11 C18 1.289(8) . ?
N11 N12 1.387(7) . ?
N12 C11 1.341(8) . ?
N21 C28 1.276(9) . ?
N21 N22 1.397(7) . ?
N22 C21 1.322(9) . ?
N31 C38 1.288(8) . ?
N31 N32 1.391(7) . ?
N32 C31 1.325(8) . ?
N41 C48 1.277(8) . ?
N41 N42 1.395(7) . ?
N42 C41 1.311(8) . ?
N51 C58 1.280(8) . ?
N51 N52 1.417(7) . ?
N52 C51 1.301(8) . ?
N61 C68 1.282(8) . ?
N61 N62 1.387(8) . ?
N62 C61 1.327(8) . ?
N71 C78 1.279(8) . ?
N71 N72 1.400(7) . ?
N72 C71 1.317(8) . ?
N81 C88 1.270(9) . ?
N81 N82 1.395(7) . ?
N82 C81 1.308(9) . ?
O11 C11 1.301(7) . ?
O12 C110 1.357(7) . ?
O13 C111 1.370(7) . ?
O13 C115 1.415(9) . ?
O14 C15 1.332(8) . ?
O14 H14O 0.8400 . ?
O21 C21 1.279(7) . ?
O22 C210 1.332(8) . ?
O24 C25 1.347(8) . ?
O24 H24O 0.8400 . ?
O23 C211 1.375(7) . ?
O23 C215 1.436(8) . ?
O31 C31 1.291(7) . ?
O32 C310 1.355(7) . ?
O34 C35 1.343(8) . ?
O34 H34O 0.8400 . ?
O33 C311 1.366(8) . ?
O33 C315 1.435(8) . ?
O41 C41 1.287(7) . ?
O42 C410 1.360(7) . ?
O44 C45 1.360(8) . ?
O44 H44O 0.8400 . ?
O43 C411 1.384(7) . ?
O43 C415 1.431(8) . ?
O51 C51 1.292(7) . ?
O52 C510 1.324(7) . ?
O54 C55 1.366(8) . ?
O54 H54O 0.8400 . ?
O53 C511 1.375(8) . ?
O53 C515 1.405(8) . ?
O61 C61 1.280(7) . ?
O62 C610 1.359(7) . ?
O64 C65 1.354(8) . ?
O64 H64O 0.8400 . ?
O63 C611 1.360(8) . ?
O63 C615 1.415(9) . ?
O71 C71 1.274(7) . ?
O72 C710 1.365(7) . ?
O74 C75 1.361(8) . ?
O74 H74O 0.8400 . ?
O73 C711 1.392(7) . ?
O73 C715 1.436(8) . ?
O81 C81 1.292(7) . ?
O82 C810 1.327(8) . ?
O84 C85 1.355(8) . ?
O84 H84O 0.8400 . ?
O83 C811 1.372(7) . ?
O83 C815 1.428(8) . ?
C11 C12 1.456(10) . ?
C12 C17 1.387(9) . ?
C12 C13 1.397(9) . ?
C13 C14 1.351(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(9) . ?
C16 C17 1.364(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.426(9) . ?
C18 H18 0.9500 . ?
C19 C114 1.397(9) . ?
C19 C110 1.404(9) . ?
C21 C22 1.468(9) . ?
C22 C27 1.376(10) . ?
C22 C23 1.395(9) . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(9) . ?
C26 C27 1.376(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.448(9) . ?
C28 H28 0.9500 . ?
C29 C210 1.398(8) . ?
C29 C214 1.406(10) . ?
C31 C32 1.472(9) . ?
C32 C37 1.379(9) . ?
C32 C33 1.401(9) . ?
C33 C34 1.388(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(10) . ?
C36 C37 1.374(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.442(9) . ?
C38 H38 0.9500 . ?
C39 C310 1.387(9) . ?
C39 C314 1.409(9) . ?
C41 C42 1.483(8) . ?
C42 C43 1.372(10) . ?
C42 C47 1.386(9) . ?
C43 C44 1.398(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.365(11) . ?
C46 C47 1.382(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.457(8) . ?
C48 H48 0.9500 . ?
C49 C414 1.405(8) . ?
C49 C410 1.405(8) . ?
C51 C52 1.482(9) . ?
C52 C53 1.381(9) . ?
C52 C57 1.396(9) . ?
C53 C54 1.382(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(10) . ?
C56 C57 1.361(9) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.435(9) . ?
C58 H58 0.9500 . ?
C59 C510 1.406(9) . ?
C59 C514 1.419(10) . ?
C61 C62 1.453(9) . ?
C62 C63 1.394(9) . ?
C62 C67 1.400(9) . ?
C63 C64 1.347(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.404(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(9) . ?
C66 C67 1.370(10) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.426(10) . ?
C68 H68 0.9500 . ?
C69 C610 1.410(9) . ?
C69 C614 1.432(9) . ?
C71 C72 1.484(9) . ?
C72 C77 1.391(10) . ?
C72 C73 1.393(10) . ?
C73 C74 1.382(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(10) . ?
C76 C77 1.356(10) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.434(9) . ?
C78 H78 0.9500 . ?
C79 C710 1.401(8) . ?
C79 C714 1.414(9) . ?
C81 C82 1.499(9) . ?
C82 C83 1.367(10) . ?
C82 C87 1.399(9) . ?
C83 C84 1.373(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.368(10) . ?
C86 C87 1.383(9) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.432(9) . ?
C88 H88 0.9500 . ?
C89 C814 1.405(10) . ?
C89 C810 1.415(8) . ?
C110 C111 1.403(9) . ?
C111 C112 1.371(9) . ?
C112 C113 1.388(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.351(10) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C210 C211 1.422(9) . ?
C211 C212 1.352(9) . ?
C212 C213 1.391(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.361(9) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C310 C311 1.407(9) . ?
C311 C312 1.374(9) . ?
C312 C313 1.384(10) . ?
C312 H312 0.9500 . ?
C313 C314 1.353(10) . ?
C313 H313 0.9500 . ?
C314 H314 0.9500 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C410 C411 1.398(8) . ?
C411 C412 1.373(9) . ?
C412 C413 1.383(9) . ?
C412 H412 0.9500 . ?
C413 C414 1.357(9) . ?
C413 H413 0.9500 . ?
C414 H414 0.9500 . ?
C415 H41A 0.9800 . ?
C415 H41B 0.9800 . ?
C415 H41C 0.9800 . ?
C510 C511 1.421(9) . ?
C511 C512 1.363(10) . ?
C512 C513 1.377(11) . ?
C512 H512 0.9500 . ?
C513 C514 1.352(10) . ?
C513 H513 0.9500 . ?
C514 H514 0.9500 . ?
C515 H51A 0.9800 . ?
C515 H51B 0.9800 . ?
C515 H51C 0.9800 . ?
C610 C611 1.383(9) . ?
C611 C612 1.390(9) . ?
C612 C613 1.387(9) . ?
C612 H612 0.9500 . ?
C613 C614 1.348(10) . ?
C613 H613 0.9500 . ?
C614 H614 0.9500 . ?
C615 H61A 0.9800 . ?
C615 H61B 0.9800 . ?
C615 H61C 0.9800 . ?
C710 C711 1.386(9) . ?
C711 C712 1.373(9) . ?
C712 C713 1.395(9) . ?
C712 H712 0.9500 . ?
C713 C714 1.358(9) . ?
C713 H713 0.9500 . ?
C714 H714 0.9500 . ?
C715 H71A 0.9800 . ?
C715 H71B 0.9800 . ?
C715 H71C 0.9800 . ?
C810 C811 1.408(9) . ?
C811 C812 1.368(10) . ?
C812 C813 1.393(9) . ?
C812 H812 0.9500 . ?
C813 C814 1.357(9) . ?
C813 H813 0.9500 . ?
C814 H814 0.9500 . ?
C815 H81A 0.9800 . ?
C815 H81B 0.9800 . ?
C815 H81C 0.9800 . ?
O1W H1WA 0.860(5) . ?
O1W H1WB 0.860(5) . ?
O2W H2WA 0.860(5) . ?
O2W H2WB 0.860(5) . ?
O3W H3WA 0.860(5) . ?
O4W H4WA 0.860(5) . ?
O4W H4WB 0.860(5) . ?
O7M C7M 1.372(16) . ?
O7M H7M 0.8400 . ?
C7M H70A 0.9800 . ?
C7M H70B 0.9800 . ?
C7M H70C 0.9800 . ?

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
O11 Cu1 N11 82.2(2) . . ?
O11 Cu1 O12 174.73(19) . . ?
N11 Cu1 O12 93.8(2) . . ?
O11 Cu1 O42 95.17(17) . . ?
N11 Cu1 O42 173.5(2) . . ?
O12 Cu1 O42 88.45(17) . . ?
O11 Cu1 O43 82.90(17) . . ?
N11 Cu1 O43 108.49(19) . . ?
O12 Cu1 O43 101.69(17) . . ?
O42 Cu1 O43 76.97(15) . . ?
N21 Cu2 O21 81.6(2) . . ?
N21 Cu2 O22 92.4(2) . . ?
O21 Cu2 O22 172.74(18) . . ?
N21 Cu2 O32 171.8(2) . . ?
O21 Cu2 O32 95.50(18) . . ?
O22 Cu2 O32 89.89(17) . . ?
N21 Cu2 O33 113.35(19) . . ?
O21 Cu2 O33 89.49(17) . . ?
O22 Cu2 O33 96.67(17) . . ?
O32 Cu2 O33 74.19(16) . . ?
N31 Cu3 O31 81.2(2) . . ?
N31 Cu3 O32 92.7(2) . . ?
O31 Cu3 O32 170.41(18) . . ?
N31 Cu3 O12 176.7(2) . . ?
O31 Cu3 O12 95.96(18) . . ?
O32 Cu3 O12 89.91(18) . . ?
N31 Cu3 O13 107.79(19) . . ?
O31 Cu3 O13 92.19(18) . . ?
O32 Cu3 O13 96.74(17) . . ?
O12 Cu3 O13 73.77(17) . . ?
N41 Cu4 O41 81.38(19) . . ?
N41 Cu4 O22 177.4(2) . . ?
O41 Cu4 O22 97.12(17) . . ?
N41 Cu4 O42 91.15(19) . . ?
O41 Cu4 O42 167.82(19) . . ?
O22 Cu4 O42 89.97(17) . . ?
N41 Cu4 O23 106.66(19) . . ?
O41 Cu4 O23 95.26(18) . . ?
O22 Cu4 O23 75.49(16) . . ?
O42 Cu4 O23 96.10(17) . . ?
N51 Cu5 O51 81.3(2) . . ?
N51 Cu5 O52 92.5(2) . . ?
O51 Cu5 O52 168.23(18) . . ?
N51 Cu5 O62 177.7(2) . . ?
O51 Cu5 O62 96.51(18) . . ?
O52 Cu5 O62 89.80(18) . . ?
N51 Cu5 O63 107.5(2) . . ?
O51 Cu5 O63 96.47(17) . . ?
O52 Cu5 O63 94.92(17) . . ?
O62 Cu5 O63 72.15(17) . . ?
O61 Cu6 O62 174.00(19) . . ?
O61 Cu6 N61 82.3(2) . . ?
O62 Cu6 N61 93.8(2) . . ?
O61 Cu6 O72 94.37(18) . . ?
O62 Cu6 O72 88.92(17) . . ?
N61 Cu6 O72 172.3(2) . . ?
O61 Cu6 O73 83.62(18) . . ?
O62 Cu6 O73 102.07(17) . . ?
N61 Cu6 O73 110.53(19) . . ?
O72 Cu6 O73 75.82(16) . . ?
N71 Cu7 O71 81.9(2) . . ?
N71 Cu7 O82 177.5(2) . . ?
O71 Cu7 O82 95.84(18) . . ?
N71 Cu7 O72 92.1(2) . . ?
O71 Cu7 O72 168.57(19) . . ?
O82 Cu7 O72 90.26(18) . . ?
N71 Cu7 O83 102.1(2) . . ?
O71 Cu7 O83 90.97(19) . . ?
O82 Cu7 O83 76.89(17) . . ?
O72 Cu7 O83 99.84(18) . . ?
N81 Cu8 O81 81.8(2) . . ?
N81 Cu8 O82 91.2(2) . . ?
O81 Cu8 O82 171.22(19) . . ?
N81 Cu8 O52 174.0(2) . . ?
O81 Cu8 O52 96.09(18) . . ?
O82 Cu8 O52 90.25(18) . . ?
N81 Cu8 O53 111.3(2) . . ?
O81 Cu8 O53 90.13(18) . . ?
O82 Cu8 O53 97.45(18) . . ?
O52 Cu8 O53 74.29(17) . . ?
C18 N11 N12 119.0(5) . . ?
C18 N11 Cu1 126.5(5) . . ?
N12 N11 Cu1 114.5(4) . . ?
C11 N12 N11 109.3(5) . . ?
C28 N21 N22 117.3(5) . . ?
C28 N21 Cu2 128.3(4) . . ?
N22 N21 Cu2 114.3(4) . . ?
C21 N22 N21 109.5(5) . . ?
C38 N31 N32 117.9(5) . . ?
C38 N31 Cu3 127.2(5) . . ?
N32 N31 Cu3 114.9(4) . . ?
C31 N32 N31 109.1(5) . . ?
C48 N41 N42 118.1(5) . . ?
C48 N41 Cu4 126.7(4) . . ?
N42 N41 Cu4 114.6(4) . . ?
C41 N42 N41 109.2(5) . . ?
C58 N51 N52 117.3(5) . . ?
C58 N51 Cu5 128.1(5) . . ?
N52 N51 Cu5 114.4(4) . . ?
C51 N52 N51 108.9(5) . . ?
C68 N61 N62 119.2(5) . . ?
C68 N61 Cu6 127.4(5) . . ?
N62 N61 Cu6 113.4(4) . . ?
C61 N62 N61 109.3(5) . . ?
C78 N71 N72 118.6(5) . . ?
C78 N71 Cu7 126.3(4) . . ?
N72 N71 Cu7 114.1(4) . . ?
C71 N72 N71 108.8(5) . . ?
C88 N81 N82 118.0(5) . . ?
C88 N81 Cu8 128.1(5) . . ?
N82 N81 Cu8 113.9(4) . . ?
C81 N82 N81 110.0(5) . . ?
C11 O11 Cu1 111.6(4) . . ?
C110 O12 Cu1 125.6(4) . . ?
C110 O12 Cu3 122.0(4) . . ?
Cu1 O12 Cu3 110.18(19) . . ?
C111 O13 C115 117.0(5) . . ?
C111 O13 Cu3 111.4(4) . . ?
C115 O13 Cu3 129.2(4) . . ?
C15 O14 H14O 109.5 . . ?
C21 O21 Cu2 111.4(4) . . ?
C210 O22 Cu2 127.2(4) . . ?
C210 O22 Cu4 120.9(4) . . ?
Cu2 O22 Cu4 111.7(2) . . ?
C25 O24 H24O 109.5 . . ?
C211 O23 C215 118.6(5) . . ?
C211 O23 Cu4 111.5(4) . . ?
C215 O23 Cu4 129.2(4) . . ?
C31 O31 Cu3 111.3(4) . . ?
C310 O32 Cu3 125.8(4) . . ?
C310 O32 Cu2 120.4(4) . . ?
Cu3 O32 Cu2 111.24(19) . . ?
C35 O34 H34O 109.5 . . ?
C311 O33 C315 117.0(5) . . ?
C311 O33 Cu2 112.2(4) . . ?
C315 O33 Cu2 129.5(4) . . ?
C41 O41 Cu4 109.5(4) . . ?
C410 O42 Cu1 114.3(3) . . ?
C410 O42 Cu4 122.9(4) . . ?
Cu1 O42 Cu4 111.89(19) . . ?
C45 O44 H44O 109.5 . . ?
C411 O43 C415 116.3(5) . . ?
C411 O43 Cu1 104.8(3) . . ?
C415 O43 Cu1 117.6(4) . . ?
C51 O51 Cu5 111.5(4) . . ?
C510 O52 Cu5 125.6(4) . . ?
C510 O52 Cu8 120.4(4) . . ?
Cu5 O52 Cu8 112.2(2) . . ?
C55 O54 H54O 109.5 . . ?
C511 O53 C515 117.4(6) . . ?
C511 O53 Cu8 113.1(4) . . ?
C515 O53 Cu8 129.1(5) . . ?
C61 O61 Cu6 111.4(4) . . ?
C610 O62 Cu6 126.1(4) . . ?
C610 O62 Cu5 123.8(4) . . ?
Cu6 O62 Cu5 109.14(19) . . ?
C65 O64 H64O 109.5 . . ?
C611 O63 C615 118.2(5) . . ?
C611 O63 Cu5 111.8(4) . . ?
C615 O63 Cu5 129.9(4) . . ?
C71 O71 Cu7 110.2(4) . . ?
C710 O72 Cu7 122.3(4) . . ?
C710 O72 Cu6 116.0(4) . . ?
Cu7 O72 Cu6 109.9(2) . . ?
C75 O74 H74O 109.5 . . ?
C711 O73 C715 115.7(5) . . ?
C711 O73 Cu6 105.0(3) . . ?
C715 O73 Cu6 116.7(4) . . ?
C81 O81 Cu8 110.1(4) . . ?
C810 O82 Cu8 127.7(4) . . ?
C810 O82 Cu7 118.4(4) . . ?
Cu8 O82 Cu7 111.5(2) . . ?
C85 O84 H84O 109.5 . . ?
C811 O83 C815 118.6(6) . . ?
C811 O83 Cu7 109.4(4) . . ?
C815 O83 Cu7 131.2(4) . . ?
O11 C11 N12 122.3(6) . . ?
O11 C11 C12 117.8(5) . . ?
N12 C11 C12 119.9(6) . . ?
C17 C12 C13 117.7(6) . . ?
C17 C12 C11 119.1(6) . . ?
C13 C12 C11 123.0(6) . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.5(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
O14 C15 C16 125.0(6) . . ?
O14 C15 C14 117.4(6) . . ?
C16 C15 C14 117.5(6) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
N11 C18 C19 125.5(6) . . ?
N11 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C114 C19 C110 118.1(6) . . ?
C114 C19 C18 117.7(6) . . ?
C110 C19 C18 124.2(6) . . ?
O21 C21 N22 123.1(6) . . ?
O21 C21 C22 118.7(6) . . ?
N22 C21 C22 118.2(6) . . ?
C27 C22 C23 118.1(6) . . ?
C27 C22 C21 120.4(6) . . ?
C23 C22 C21 121.6(6) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O24 C25 C24 123.2(6) . . ?
O24 C25 C26 118.6(7) . . ?
C24 C25 C26 118.2(6) . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C27 C26 122.1(6) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
N21 C28 C29 124.9(6) . . ?
N21 C28 H28 117.5 . . ?
C29 C28 H28 117.5 . . ?
C210 C29 C214 119.4(6) . . ?
C210 C29 C28 123.7(6) . . ?
C214 C29 C28 116.9(6) . . ?
O31 C31 N32 123.1(6) . . ?
O31 C31 C32 117.2(6) . . ?
N32 C31 C32 119.6(6) . . ?
C37 C32 C33 118.4(6) . . ?
C37 C32 C31 123.5(6) . . ?
C33 C32 C31 118.1(6) . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
O34 C35 C34 122.8(7) . . ?
O34 C35 C36 116.9(6) . . ?
C34 C35 C36 120.3(7) . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.3(7) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
N31 C38 C39 124.5(6) . . ?
N31 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C310 C39 C314 119.2(6) . . ?
C310 C39 C38 124.2(6) . . ?
C314 C39 C38 116.5(6) . . ?
O41 C41 N42 124.7(5) . . ?
O41 C41 C42 119.3(5) . . ?
N42 C41 C42 116.0(5) . . ?
C43 C42 C47 118.8(6) . . ?
C43 C42 C41 120.7(6) . . ?
C47 C42 C41 120.5(6) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.1(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
O44 C45 C46 116.8(7) . . ?
O44 C45 C44 122.8(7) . . ?
C46 C45 C44 120.3(7) . . ?
C45 C46 C47 120.0(7) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.9(7) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
N41 C48 C49 124.5(6) . . ?
N41 C48 H48 117.8 . . ?
C49 C48 H48 117.8 . . ?
C414 C49 C410 120.5(6) . . ?
C414 C49 C48 115.9(5) . . ?
C410 C49 C48 123.6(5) . . ?
O51 C51 N52 123.8(6) . . ?
O51 C51 C52 116.2(6) . . ?
N52 C51 C52 120.0(6) . . ?
C53 C52 C57 117.0(6) . . ?
C53 C52 C51 120.3(6) . . ?
C57 C52 C51 122.7(6) . . ?
C52 C53 C54 122.7(6) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C55 C54 C53 118.2(6) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
O54 C55 C56 117.3(6) . . ?
O54 C55 C54 122.3(6) . . ?
C56 C55 C54 120.4(6) . . ?
C57 C56 C55 120.9(7) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 120.8(7) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
N51 C58 C59 123.4(6) . . ?
N51 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C510 C59 C514 119.3(6) . . ?
C510 C59 C58 124.0(6) . . ?
C514 C59 C58 116.4(6) . . ?
O61 C61 N62 123.3(6) . . ?
O61 C61 C62 115.6(6) . . ?
N62 C61 C62 121.0(6) . . ?
C63 C62 C67 117.0(6) . . ?
C63 C62 C61 124.0(6) . . ?
C67 C62 C61 118.5(6) . . ?
C64 C63 C62 122.2(6) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C63 C64 C65 119.5(6) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
O64 C65 C66 122.5(6) . . ?
O64 C65 C64 117.5(6) . . ?
C66 C65 C64 120.0(6) . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C66 C67 C62 121.6(6) . . ?
C66 C67 H67 119.2 . . ?
C62 C67 H67 119.2 . . ?
N61 C68 C69 123.7(6) . . ?
N61 C68 H68 118.1 . . ?
C69 C68 H68 118.1 . . ?
C610 C69 C68 126.2(6) . . ?
C610 C69 C614 116.4(6) . . ?
C68 C69 C614 117.4(6) . . ?
O71 C71 N72 124.9(6) . . ?
O71 C71 C72 118.3(6) . . ?
N72 C71 C72 116.8(6) . . ?
C77 C72 C73 117.8(6) . . ?
C77 C72 C71 120.1(6) . . ?
C73 C72 C71 122.2(7) . . ?
C74 C73 C72 119.4(7) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C75 C74 C73 121.9(7) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
O74 C75 C74 119.8(7) . . ?
O74 C75 C76 121.9(7) . . ?
C74 C75 C76 118.3(7) . . ?
C77 C76 C75 120.6(8) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C72 121.9(7) . . ?
C76 C77 H77 119.0 . . ?
C72 C77 H77 119.0 . . ?
N71 C78 C79 123.7(6) . . ?
N71 C78 H78 118.2 . . ?
C79 C78 H78 118.2 . . ?
C710 C79 C714 118.4(6) . . ?
C710 C79 C78 125.8(6) . . ?
C714 C79 C78 115.8(5) . . ?
O81 C81 N82 124.0(6) . . ?
O81 C81 C82 117.8(6) . . ?
N82 C81 C82 118.2(6) . . ?
C83 C82 C87 119.2(6) . . ?
C83 C82 C81 120.8(6) . . ?
C87 C82 C81 120.0(6) . . ?
C82 C83 C84 120.2(6) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C85 121.0(7) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 H84 119.5 . . ?
O84 C85 C86 121.0(6) . . ?
O84 C85 C84 119.5(6) . . ?
C86 C85 C84 119.4(6) . . ?
C85 C86 C87 120.2(6) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C82 120.0(7) . . ?
C86 C87 H87 120.0 . . ?
C82 C87 H87 120.0 . . ?
N81 C88 C89 125.8(6) . . ?
N81 C88 H88 117.1 . . ?
C89 C88 H88 117.1 . . ?
C814 C89 C810 119.3(6) . . ?
C814 C89 C88 117.3(6) . . ?
C810 C89 C88 123.4(6) . . ?
O12 C110 C111 118.3(5) . . ?
O12 C110 C19 123.0(6) . . ?
C111 C110 C19 118.7(6) . . ?
O13 C111 C112 124.4(6) . . ?
O13 C111 C110 114.0(5) . . ?
C112 C111 C110 121.5(6) . . ?
C111 C112 C113 119.2(7) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.2(6) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C19 122.2(7) . . ?
C113 C114 H114 118.9 . . ?
C19 C114 H114 118.9 . . ?
O13 C115 H11A 109.5 . . ?
O13 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
O13 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
O22 C210 C29 123.2(6) . . ?
O22 C210 C211 119.1(5) . . ?
C29 C210 C211 117.6(6) . . ?
C212 C211 O23 125.4(6) . . ?
C212 C211 C210 121.6(6) . . ?
O23 C211 C210 112.9(6) . . ?
C211 C212 C213 120.3(6) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 H212 119.8 . . ?
C214 C213 C212 119.7(7) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C213 C214 C29 121.3(6) . . ?
C213 C214 H214 119.3 . . ?
C29 C214 H214 119.3 . . ?
O23 C215 H21A 109.5 . . ?
O23 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
O23 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
O32 C310 C39 123.8(6) . . ?
O32 C310 C311 117.4(6) . . ?
C39 C310 C311 118.8(6) . . ?
O33 C311 C312 125.2(6) . . ?
O33 C311 C310 114.0(6) . . ?
C312 C311 C310 120.8(6) . . ?
C311 C312 C313 119.7(6) . . ?
C311 C312 H312 120.1 . . ?
C313 C312 H312 120.1 . . ?
C314 C313 C312 120.5(6) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C39 120.9(7) . . ?
C313 C314 H314 119.6 . . ?
C39 C314 H314 119.6 . . ?
O33 C315 H31A 109.5 . . ?
O33 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
O33 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
O42 C410 C411 120.1(5) . . ?
O42 C410 C49 122.5(5) . . ?
C411 C410 C49 117.4(5) . . ?
C412 C411 O43 123.5(5) . . ?
C412 C411 C410 121.3(6) . . ?
O43 C411 C410 115.2(5) . . ?
C411 C412 C413 120.1(6) . . ?
C411 C412 H412 119.9 . . ?
C413 C412 H412 119.9 . . ?
C414 C413 C412 120.6(6) . . ?
C414 C413 H413 119.7 . . ?
C412 C413 H413 119.7 . . ?
C413 C414 C49 119.9(6) . . ?
C413 C414 H414 120.1 . . ?
C49 C414 H414 120.1 . . ?
O43 C415 H41A 109.5 . . ?
O43 C415 H41B 109.5 . . ?
H41A C415 H41B 109.5 . . ?
O43 C415 H41C 109.5 . . ?
H41A C415 H41C 109.5 . . ?
H41B C415 H41C 109.5 . . ?
O52 C510 C59 124.5(6) . . ?
O52 C510 C511 118.2(6) . . ?
C59 C510 C511 117.3(6) . . ?
C512 C511 O53 126.5(6) . . ?
C512 C511 C510 121.2(7) . . ?
O53 C511 C510 112.3(6) . . ?
C511 C512 C513 121.1(7) . . ?
C511 C512 H512 119.4 . . ?
C513 C512 H512 119.4 . . ?
C514 C513 C512 119.7(7) . . ?
C514 C513 H513 120.1 . . ?
C512 C513 H513 120.1 . . ?
C513 C514 C59 121.3(7) . . ?
C513 C514 H514 119.3 . . ?
C59 C514 H514 119.3 . . ?
O53 C515 H51A 109.5 . . ?
O53 C515 H51B 109.5 . . ?
H51A C515 H51B 109.5 . . ?
O53 C515 H51C 109.5 . . ?
H51A C515 H51C 109.5 . . ?
H51B C515 H51C 109.5 . . ?
O62 C610 C611 117.7(6) . . ?
O62 C610 C69 121.7(6) . . ?
C611 C610 C69 120.6(6) . . ?
O63 C611 C610 114.4(5) . . ?
O63 C611 C612 124.7(6) . . ?
C610 C611 C612 120.9(6) . . ?
C613 C612 C611 119.4(6) . . ?
C613 C612 H612 120.3 . . ?
C611 C612 H612 120.3 . . ?
C614 C613 C612 120.3(6) . . ?
C614 C613 H613 119.8 . . ?
C612 C613 H613 119.8 . . ?
C613 C614 C69 122.3(6) . . ?
C613 C614 H614 118.8 . . ?
C69 C614 H614 118.8 . . ?
O63 C615 H61A 109.5 . . ?
O63 C615 H61B 109.5 . . ?
H61A C615 H61B 109.5 . . ?
O63 C615 H61C 109.5 . . ?
H61A C615 H61C 109.5 . . ?
H61B C615 H61C 109.5 . . ?
O72 C710 C711 119.3(5) . . ?
O72 C710 C79 121.7(6) . . ?
C711 C710 C79 119.0(6) . . ?
C712 C711 C710 121.5(6) . . ?
C712 C711 O73 122.3(6) . . ?
C710 C711 O73 116.2(5) . . ?
C711 C712 C713 120.0(6) . . ?
C711 C712 H712 120.0 . . ?
C713 C712 H712 120.0 . . ?
C714 C713 C712 119.4(6) . . ?
C714 C713 H713 120.3 . . ?
C712 C713 H713 120.3 . . ?
C713 C714 C79 121.6(6) . . ?
C713 C714 H714 119.2 . . ?
C79 C714 H714 119.2 . . ?
O73 C715 H71A 109.5 . . ?
O73 C715 H71B 109.5 . . ?
H71A C715 H71B 109.5 . . ?
O73 C715 H71C 109.5 . . ?
H71A C715 H71C 109.5 . . ?
H71B C715 H71C 109.5 . . ?
O82 C810 C811 120.5(6) . . ?
O82 C810 C89 121.8(6) . . ?
C811 C810 C89 117.6(6) . . ?
C812 C811 O83 124.4(6) . . ?
C812 C811 C810 121.7(6) . . ?
O83 C811 C810 113.9(6) . . ?
C811 C812 C813 120.0(6) . . ?
C811 C812 H812 120.0 . . ?
C813 C812 H812 120.0 . . ?
C814 C813 C812 120.1(7) . . ?
C814 C813 H813 120.0 . . ?
C812 C813 H813 120.0 . . ?
C813 C814 C89 121.3(6) . . ?
C813 C814 H814 119.4 . . ?
C89 C814 H814 119.4 . . ?
O83 C815 H81A 109.5 . . ?
O83 C815 H81B 109.5 . . ?
H81A C815 H81B 109.5 . . ?
O83 C815 H81C 109.5 . . ?
H81A C815 H81C 109.5 . . ?
H81B C815 H81C 109.5 . . ?
H1WA O1W H1WB 108.0(13) . . ?
H2WA O2W H2WB 107.9(13) . . ?
H4WA O4W H4WB 107.9(13) . . ?
C7M O7M H7M 109.5 . . ?
O7M C7M H70A 109.5 . . ?
O7M C7M H70B 109.5 . . ?
H70A C7M H70B 109.5 . . ?
O7M C7M H70C 109.5 . . ?
H70A C7M H70C 109.5 . . ?
H70B C7M H70C 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
C18 N11 N12 C11 178.7(6) . . . . ?
Cu1 N11 N12 C11 -2.4(6) . . . . ?
C28 N21 N22 C21 -175.1(6) . . . . ?
Cu2 N21 N22 C21 1.1(6) . . . . ?
C38 N31 N32 C31 -176.3(6) . . . . ?
Cu3 N31 N32 C31 1.6(6) . . . . ?
C48 N41 N42 C41 -166.2(6) . . . . ?
Cu4 N41 N42 C41 5.6(6) . . . . ?
C58 N51 N52 C51 176.0(6) . . . . ?
Cu5 N51 N52 C51 -0.1(6) . . . . ?
C68 N61 N62 C61 -179.3(6) . . . . ?
Cu6 N61 N62 C61 1.9(6) . . . . ?
C78 N71 N72 C71 166.6(6) . . . . ?
Cu7 N71 N72 C71 -2.3(7) . . . . ?
C88 N81 N82 C81 -177.9(6) . . . . ?
Cu8 N81 N82 C81 2.0(6) . . . . ?
N11 Cu1 O11 C11 -2.1(4) . . . . ?
O42 Cu1 O11 C11 171.8(4) . . . . ?
O43 Cu1 O11 C11 -112.0(4) . . . . ?
N61 Cu6 O61 C61 5.2(4) . . . . ?
O72 Cu6 O61 C61 -167.8(4) . . . . ?
O73 Cu6 O61 C61 117.0(4) . . . . ?
Cu1 O11 C11 N12 1.5(7) . . . . ?
Cu1 O11 C11 C12 -177.8(4) . . . . ?
N11 N12 C11 O11 0.5(8) . . . . ?
N11 N12 C11 C12 179.8(5) . . . . ?
O11 C11 C12 C17 -17.7(9) . . . . ?
N12 C11 C12 C17 163.0(6) . . . . ?
O11 C11 C12 C13 157.8(6) . . . . ?
N12 C11 C12 C13 -21.5(9) . . . . ?
C17 C12 C13 C14 2.1(10) . . . . ?
C11 C12 C13 C14 -173.4(6) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C13 C14 C15 O14 176.7(6) . . . . ?
C13 C14 C15 C16 -1.7(9) . . . . ?
O14 C15 C16 C17 -176.4(6) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C12 -0.2(10) . . . . ?
C13 C12 C17 C16 -1.9(10) . . . . ?
C11 C12 C17 C16 173.9(6) . . . . ?
N12 N11 C18 C19 -178.0(6) . . . . ?
Cu1 N11 C18 C19 3.2(10) . . . . ?
N11 C18 C19 C114 172.6(6) . . . . ?
N11 C18 C19 C110 -6.4(11) . . . . ?
Cu2 O21 C21 N22 1.9(8) . . . . ?
Cu2 O21 C21 C22 -178.5(4) . . . . ?
N21 N22 C21 O21 -2.0(8) . . . . ?
N21 N22 C21 C22 178.4(5) . . . . ?
O21 C21 C22 C27 0.6(9) . . . . ?
N22 C21 C22 C27 -179.8(6) . . . . ?
O21 C21 C22 C23 -179.8(6) . . . . ?
N22 C21 C22 C23 -0.1(9) . . . . ?
C27 C22 C23 C24 -3.5(9) . . . . ?
C21 C22 C23 C24 176.8(6) . . . . ?
C22 C23 C24 C25 2.3(10) . . . . ?
C23 C24 C25 O24 179.3(6) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
O24 C25 C26 C27 179.7(6) . . . . ?
C24 C25 C26 C27 -0.7(10) . . . . ?
C23 C22 C27 C26 2.7(10) . . . . ?
C21 C22 C27 C26 -177.6(6) . . . . ?
C25 C26 C27 C22 -0.6(11) . . . . ?
N22 N21 C28 C29 179.1(6) . . . . ?
Cu2 N21 C28 C29 3.5(10) . . . . ?
N21 C28 C29 C210 -2.5(10) . . . . ?
N21 C28 C29 C214 176.4(6) . . . . ?
Cu3 O31 C31 N32 -7.1(8) . . . . ?
Cu3 O31 C31 C32 172.2(4) . . . . ?
N31 N32 C31 O31 3.7(9) . . . . ?
N31 N32 C31 C32 -175.5(5) . . . . ?
O31 C31 C32 C37 164.6(6) . . . . ?
N32 C31 C32 C37 -16.1(10) . . . . ?
O31 C31 C32 C33 -17.2(9) . . . . ?
N32 C31 C32 C33 162.1(6) . . . . ?
C37 C32 C33 C34 0.4(10) . . . . ?
C31 C32 C33 C34 -177.9(6) . . . . ?
C32 C33 C34 C35 0.3(10) . . . . ?
C33 C34 C35 O34 178.4(7) . . . . ?
C33 C34 C35 C36 -0.5(11) . . . . ?
O34 C35 C36 C37 -179.0(7) . . . . ?
C34 C35 C36 C37 -0.1(12) . . . . ?
C35 C36 C37 C32 0.9(12) . . . . ?
C33 C32 C37 C36 -1.0(11) . . . . ?
C31 C32 C37 C36 177.2(7) . . . . ?
N32 N31 C38 C39 -173.8(6) . . . . ?
Cu3 N31 C38 C39 8.7(10) . . . . ?
N31 C38 C39 C310 1.6(11) . . . . ?
N31 C38 C39 C314 177.8(6) . . . . ?
Cu4 O41 C41 N42 -5.2(8) . . . . ?
Cu4 O41 C41 C42 173.9(5) . . . . ?
N41 N42 C41 O41 -0.1(9) . . . . ?
N41 N42 C41 C42 -179.2(5) . . . . ?
O41 C41 C42 C43 37.6(9) . . . . ?
N42 C41 C42 C43 -143.2(6) . . . . ?
O41 C41 C42 C47 -143.6(6) . . . . ?
N42 C41 C42 C47 35.5(9) . . . . ?
C47 C42 C43 C44 -0.5(10) . . . . ?
C41 C42 C43 C44 178.3(6) . . . . ?
C42 C43 C44 C45 1.9(11) . . . . ?
C43 C44 C45 O44 178.6(7) . . . . ?
C43 C44 C45 C46 -1.4(11) . . . . ?
O44 C45 C46 C47 179.4(7) . . . . ?
C44 C45 C46 C47 -0.5(11) . . . . ?
C45 C46 C47 C42 2.0(11) . . . . ?
C43 C42 C47 C46 -1.5(10) . . . . ?
C41 C42 C47 C46 179.7(6) . . . . ?
N42 N41 C48 C49 179.8(6) . . . . ?
Cu4 N41 C48 C49 9.1(9) . . . . ?
N41 C48 C49 C414 -168.8(6) . . . . ?
N41 C48 C49 C410 12.8(10) . . . . ?
Cu5 O51 C51 N52 2.3(8) . . . . ?
Cu5 O51 C51 C52 -177.9(4) . . . . ?
N51 N52 C51 O51 -1.5(9) . . . . ?
N51 N52 C51 C52 178.7(5) . . . . ?
O51 C51 C52 C53 14.1(9) . . . . ?
N52 C51 C52 C53 -166.2(6) . . . . ?
O51 C51 C52 C57 -165.6(6) . . . . ?
N52 C51 C52 C57 14.2(10) . . . . ?
C57 C52 C53 C54 0.6(10) . . . . ?
C51 C52 C53 C54 -179.1(6) . . . . ?
C52 C53 C54 C55 -0.7(10) . . . . ?
C53 C54 C55 O54 -178.8(6) . . . . ?
C53 C54 C55 C56 0.6(10) . . . . ?
O54 C55 C56 C57 179.1(6) . . . . ?
C54 C55 C56 C57 -0.3(11) . . . . ?
C55 C56 C57 C52 0.2(11) . . . . ?
C53 C52 C57 C56 -0.3(10) . . . . ?
C51 C52 C57 C56 179.3(6) . . . . ?
N52 N51 C58 C59 173.2(6) . . . . ?
Cu5 N51 C58 C59 -11.4(10) . . . . ?
N51 C58 C59 C510 -0.5(11) . . . . ?
N51 C58 C59 C514 -174.5(7) . . . . ?
Cu6 O61 C61 N62 -6.2(8) . . . . ?
Cu6 O61 C61 C62 171.2(4) . . . . ?
N61 N62 C61 O61 2.9(9) . . . . ?
N61 N62 C61 C62 -174.3(5) . . . . ?
O61 C61 C62 C63 -158.4(6) . . . . ?
N62 C61 C62 C63 19.0(10) . . . . ?
O61 C61 C62 C67 13.5(9) . . . . ?
N62 C61 C62 C67 -169.0(6) . . . . ?
C67 C62 C63 C64 -3.2(10) . . . . ?
C61 C62 C63 C64 168.9(6) . . . . ?
C62 C63 C64 C65 0.4(10) . . . . ?
C63 C64 C65 O64 -176.2(6) . . . . ?
C63 C64 C65 C66 2.3(10) . . . . ?
O64 C65 C66 C67 176.5(6) . . . . ?
C64 C65 C66 C67 -1.9(10) . . . . ?
C65 C66 C67 C62 -1.1(11) . . . . ?
C63 C62 C67 C66 3.6(10) . . . . ?
C61 C62 C67 C66 -169.0(6) . . . . ?
N62 N61 C68 C69 -177.4(6) . . . . ?
Cu6 N61 C68 C69 1.2(10) . . . . ?
N61 C68 C69 C610 3.7(11) . . . . ?
N61 C68 C69 C614 -174.9(6) . . . . ?
Cu7 O71 C71 N72 2.0(9) . . . . ?
Cu7 O71 C71 C72 179.5(5) . . . . ?
N71 N72 C71 O71 0.2(10) . . . . ?
N71 N72 C71 C72 -177.4(6) . . . . ?
O71 C71 C72 C77 -33.5(10) . . . . ?
N72 C71 C72 C77 144.2(7) . . . . ?
O71 C71 C72 C73 145.9(7) . . . . ?
N72 C71 C72 C73 -36.3(10) . . . . ?
C77 C72 C73 C74 -2.1(12) . . . . ?
C71 C72 C73 C74 178.5(8) . . . . ?
C72 C73 C74 C75 -1.6(14) . . . . ?
C73 C74 C75 O74 -176.2(8) . . . . ?
C73 C74 C75 C76 3.8(14) . . . . ?
O74 C75 C76 C77 177.6(7) . . . . ?
C74 C75 C76 C77 -2.3(13) . . . . ?
C75 C76 C77 C72 -1.4(13) . . . . ?
C73 C72 C77 C76 3.6(12) . . . . ?
C71 C72 C77 C76 -177.0(7) . . . . ?
N72 N71 C78 C79 -176.6(6) . . . . ?
Cu7 N71 C78 C79 -9.2(10) . . . . ?
N71 C78 C79 C710 -11.0(12) . . . . ?
N71 C78 C79 C714 169.8(7) . . . . ?
Cu8 O81 C81 N82 -3.1(7) . . . . ?
Cu8 O81 C81 C82 177.6(4) . . . . ?
N81 N82 C81 O81 0.8(8) . . . . ?
N81 N82 C81 C82 -179.8(5) . . . . ?
O81 C81 C82 C83 -1.1(9) . . . . ?
N82 C81 C82 C83 179.5(6) . . . . ?
O81 C81 C82 C87 177.7(6) . . . . ?
N82 C81 C82 C87 -1.7(9) . . . . ?
C87 C82 C83 C84 1.3(10) . . . . ?
C81 C82 C83 C84 -179.9(6) . . . . ?
C82 C83 C84 C85 -1.6(11) . . . . ?
C83 C84 C85 O84 -179.4(6) . . . . ?
C83 C84 C85 C86 0.8(11) . . . . ?
O84 C85 C86 C87 -179.6(6) . . . . ?
C84 C85 C86 C87 0.2(10) . . . . ?
C85 C86 C87 C82 -0.5(10) . . . . ?
C83 C82 C87 C86 -0.2(10) . . . . ?
C81 C82 C87 C86 -179.0(6) . . . . ?
N82 N81 C88 C89 -180.0(6) . . . . ?
Cu8 N81 C88 C89 0.2(10) . . . . ?
N81 C88 C89 C814 -173.8(6) . . . . ?
N81 C88 C89 C810 5.7(10) . . . . ?
Cu1 O12 C110 C111 -166.9(4) . . . . ?
Cu3 O12 C110 C111 -5.5(7) . . . . ?
Cu1 O12 C110 C19 13.1(8) . . . . ?
Cu3 O12 C110 C19 174.6(5) . . . . ?
C114 C19 C110 O12 178.6(6) . . . . ?
C18 C19 C110 O12 -2.3(10) . . . . ?
C114 C19 C110 C111 -1.3(9) . . . . ?
C18 C19 C110 C111 177.8(6) . . . . ?
C115 O13 C111 C112 -13.3(10) . . . . ?
Cu3 O13 C111 C112 -177.4(5) . . . . ?
C115 O13 C111 C110 168.9(6) . . . . ?
Cu3 O13 C111 C110 4.8(6) . . . . ?
O12 C110 C111 O13 -0.4(8) . . . . ?
C19 C110 C111 O13 179.5(5) . . . . ?
O12 C110 C111 C112 -178.3(6) . . . . ?
C19 C110 C111 C112 1.6(9) . . . . ?
O13 C111 C112 C113 -179.1(6) . . . . ?
C110 C111 C112 C113 -1.4(10) . . . . ?
C111 C112 C113 C114 0.9(11) . . . . ?
C112 C113 C114 C19 -0.6(11) . . . . ?
C110 C19 C114 C113 0.8(11) . . . . ?
C18 C19 C114 C113 -178.3(7) . . . . ?
Cu2 O22 C210 C29 6.4(8) . . . . ?
Cu4 O22 C210 C29 -178.5(4) . . . . ?
Cu2 O22 C210 C211 -177.3(4) . . . . ?
Cu4 O22 C210 C211 -2.2(7) . . . . ?
C214 C29 C210 O22 178.4(6) . . . . ?
C28 C29 C210 O22 -2.8(9) . . . . ?
C214 C29 C210 C211 2.1(9) . . . . ?
C28 C29 C210 C211 -179.0(6) . . . . ?
C215 O23 C211 C212 8.7(9) . . . . ?
Cu4 O23 C211 C212 -179.9(5) . . . . ?
C215 O23 C211 C210 -172.8(6) . . . . ?
Cu4 O23 C211 C210 -1.4(6) . . . . ?
O22 C210 C211 C212 -179.1(6) . . . . ?
C29 C210 C211 C212 -2.6(9) . . . . ?
O22 C210 C211 O23 2.4(8) . . . . ?
C29 C210 C211 O23 178.8(5) . . . . ?
O23 C211 C212 C213 -180.0(6) . . . . ?
C210 C211 C212 C213 1.7(9) . . . . ?
C211 C212 C213 C214 -0.2(10) . . . . ?
C212 C213 C214 C29 -0.2(10) . . . . ?
C210 C29 C214 C213 -0.8(9) . . . . ?
C28 C29 C214 C213 -179.7(6) . . . . ?
Cu3 O32 C310 C39 -9.2(8) . . . . ?
Cu2 O32 C310 C39 -169.5(5) . . . . ?
Cu3 O32 C310 C311 172.3(4) . . . . ?
Cu2 O32 C310 C311 12.0(7) . . . . ?
C314 C39 C310 O32 -177.3(6) . . . . ?
C38 C39 C310 O32 -1.2(10) . . . . ?
C314 C39 C310 C311 1.2(9) . . . . ?
C38 C39 C310 C311 177.3(6) . . . . ?
C315 O33 C311 C312 -17.1(9) . . . . ?
Cu2 O33 C311 C312 174.2(5) . . . . ?
C315 O33 C311 C310 160.9(6) . . . . ?
Cu2 O33 C311 C310 -7.8(6) . . . . ?
O32 C310 C311 O33 -1.5(8) . . . . ?
C39 C310 C311 O33 180.0(5) . . . . ?
O32 C310 C311 C312 176.7(6) . . . . ?
C39 C310 C311 C312 -1.9(10) . . . . ?
O33 C311 C312 C313 179.5(6) . . . . ?
C310 C311 C312 C313 1.6(10) . . . . ?
C311 C312 C313 C314 -0.5(11) . . . . ?
C312 C313 C314 C39 -0.2(11) . . . . ?
C310 C39 C314 C313 -0.2(10) . . . . ?
C38 C39 C314 C313 -176.6(6) . . . . ?
Cu1 O42 C410 C411 17.8(7) . . . . ?
Cu4 O42 C410 C411 159.0(5) . . . . ?
Cu1 O42 C410 C49 -161.3(5) . . . . ?
Cu4 O42 C410 C49 -20.1(8) . . . . ?
C414 C49 C410 O42 175.8(6) . . . . ?
C48 C49 C410 O42 -5.9(10) . . . . ?
C414 C49 C410 C411 -3.2(9) . . . . ?
C48 C49 C410 C411 175.0(6) . . . . ?
C415 O43 C411 C412 25.8(9) . . . . ?
Cu1 O43 C411 C412 157.4(6) . . . . ?
C415 O43 C411 C410 -155.4(6) . . . . ?
Cu1 O43 C411 C410 -23.8(6) . . . . ?
O42 C410 C411 C412 -173.8(6) . . . . ?
C49 C410 C411 C412 5.3(10) . . . . ?
O42 C410 C411 O43 7.4(9) . . . . ?
C49 C410 C411 O43 -173.5(5) . . . . ?
O43 C411 C412 C413 175.9(6) . . . . ?
C410 C411 C412 C413 -2.8(10) . . . . ?
C411 C412 C413 C414 -1.9(11) . . . . ?
C412 C413 C414 C49 4.0(11) . . . . ?
C410 C49 C414 C413 -1.3(10) . . . . ?
C48 C49 C414 C413 -179.7(6) . . . . ?
Cu5 O52 C510 C59 6.6(9) . . . . ?
Cu8 O52 C510 C59 170.3(5) . . . . ?
Cu5 O52 C510 C511 -175.4(4) . . . . ?
Cu8 O52 C510 C511 -11.7(7) . . . . ?
C514 C59 C510 O52 176.7(6) . . . . ?
C58 C59 C510 O52 2.8(10) . . . . ?
C514 C59 C510 C511 -1.4(9) . . . . ?
C58 C59 C510 C511 -175.3(6) . . . . ?
C515 O53 C511 C512 13.9(10) . . . . ?
Cu8 O53 C511 C512 -172.8(6) . . . . ?
C515 O53 C511 C510 -165.3(6) . . . . ?
Cu8 O53 C511 C510 8.0(6) . . . . ?
O52 C510 C511 C512 -178.0(6) . . . . ?
C59 C510 C511 C512 0.2(10) . . . . ?
O52 C510 C511 O53 1.2(8) . . . . ?
C59 C510 C511 O53 179.4(5) . . . . ?
O53 C511 C512 C513 -178.3(7) . . . . ?
C510 C511 C512 C513 0.8(11) . . . . ?
C511 C512 C513 C514 -0.4(13) . . . . ?
C512 C513 C514 C59 -0.8(13) . . . . ?
C510 C59 C514 C513 1.8(11) . . . . ?
C58 C59 C514 C513 176.1(7) . . . . ?
Cu6 O62 C610 C611 170.8(4) . . . . ?
Cu5 O62 C610 C611 3.5(7) . . . . ?
Cu6 O62 C610 C69 -10.7(8) . . . . ?
Cu5 O62 C610 C69 -178.0(4) . . . . ?
C68 C69 C610 O62 1.3(10) . . . . ?
C614 C69 C610 O62 180.0(6) . . . . ?
C68 C69 C610 C611 179.8(6) . . . . ?
C614 C69 C610 C611 -1.6(9) . . . . ?
C615 O63 C611 C610 175.0(6) . . . . ?
Cu5 O63 C611 C610 -1.6(6) . . . . ?
C615 O63 C611 C612 -3.9(9) . . . . ?
Cu5 O63 C611 C612 179.5(5) . . . . ?
O62 C610 C611 O63 -0.8(8) . . . . ?
C69 C610 C611 O63 -179.3(5) . . . . ?
O62 C610 C611 C612 178.2(6) . . . . ?
C69 C610 C611 C612 -0.4(9) . . . . ?
O63 C611 C612 C613 -179.5(6) . . . . ?
C610 C611 C612 C613 1.7(10) . . . . ?
C611 C612 C613 C614 -0.9(11) . . . . ?
C612 C613 C614 C69 -1.1(11) . . . . ?
C610 C69 C614 C613 2.3(10) . . . . ?
C68 C69 C614 C613 -178.9(7) . . . . ?
Cu7 O72 C710 C711 -157.4(5) . . . . ?
Cu6 O72 C710 C711 -18.2(7) . . . . ?
Cu7 O72 C710 C79 21.1(8) . . . . ?
Cu6 O72 C710 C79 160.3(5) . . . . ?
C714 C79 C710 O72 -177.0(6) . . . . ?
C78 C79 C710 O72 3.8(11) . . . . ?
C714 C79 C710 C711 1.5(10) . . . . ?
C78 C79 C710 C711 -177.7(7) . . . . ?
O72 C710 C711 C712 175.8(6) . . . . ?
C79 C710 C711 C712 -2.7(10) . . . . ?
O72 C710 C711 O73 -5.7(9) . . . . ?
C79 C710 C711 O73 175.7(6) . . . . ?
C715 O73 C711 C712 -29.7(10) . . . . ?
Cu6 O73 C711 C712 -159.8(6) . . . . ?
C715 O73 C711 C710 151.9(7) . . . . ?
Cu6 O73 C711 C710 21.7(7) . . . . ?
C710 C711 C712 C713 1.3(11) . . . . ?
O73 C711 C712 C713 -177.1(6) . . . . ?
C711 C712 C713 C714 1.4(11) . . . . ?
C712 C713 C714 C79 -2.6(11) . . . . ?
C710 C79 C714 C713 1.2(10) . . . . ?
C78 C79 C714 C713 -179.5(7) . . . . ?
Cu8 O82 C810 C811 168.6(4) . . . . ?
Cu7 O82 C810 C811 7.7(7) . . . . ?
Cu8 O82 C810 C89 -14.7(8) . . . . ?
Cu7 O82 C810 C89 -175.7(4) . . . . ?
C814 C89 C810 O82 -178.5(6) . . . . ?
C88 C89 C810 O82 2.0(9) . . . . ?
C814 C89 C810 C811 -1.7(9) . . . . ?
C88 C89 C810 C811 178.8(6) . . . . ?
C815 O83 C811 C812 4.0(9) . . . . ?
Cu7 O83 C811 C812 174.7(5) . . . . ?
C815 O83 C811 C810 -176.9(6) . . . . ?
Cu7 O83 C811 C810 -6.2(6) . . . . ?
O82 C810 C811 C812 179.1(6) . . . . ?
C89 C810 C811 C812 2.3(9) . . . . ?
O82 C810 C811 O83 0.0(8) . . . . ?
C89 C810 C811 O83 -176.8(5) . . . . ?
O83 C811 C812 C813 178.3(6) . . . . ?
C810 C811 C812 C813 -0.7(10) . . . . ?
C811 C812 C813 C814 -1.7(10) . . . . ?
C812 C813 C814 C89 2.2(10) . . . . ?
C810 C89 C814 C813 -0.5(10) . . . . ?
C88 C89 C814 C813 179.0(6) . . . . ?

_refine_diff_density_max         2.300
_refine_diff_density_min         -0.778
_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_2EtOH_cubane_revised
_database_code_depnum_ccdc_archive 'CCDC 1470526'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_vrf_PLAT417_2EtOH_cubane_revised 
;
PROBLEM: Short Inter D-H..H-X H4E3 .. H44O .. 1.89 Ang. 

RESPONSE: 
The final refinement procedures reveals a large 
solvent accessible voids which have 
been attributed to water or alcohol 
molecules of crystallization. 
The final refinement model of 2EtOH cubane cluster 
reveals 2.8EtOH and 0.2 water molecule accommodated 
in the voids of crystal lattice. 
Smeared electron density defining solvent 
molecules of
crystallization has been evaluated due to the best 
fitted 
refinement model and to avoid SQUEEZE option.
Accordingly, the hydrogen atoms of solvent molecules, 
where it was possible are 
found in difference Fourier maps and refined with SHELXL 
DFIX and DANG instructions. 

_vrf_PLAT601_shelx 

PROBLEM: Structure Contains Solvent Accessible VOIDS 
of . 211 Ang3 

RESPONSE: ...
Smeared electron densities are evaluated as the 
oxygen atoms of solvent molecules due to potential 
hydrogen bonds on the basis of O...O contacts and 
best fitted refinement model accordingly.
There are relatively large electron density residues 
of remaining solvent content which could not be resolved.  

;
# end Validation Reply Form 


_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            'C65.60 H56 Cu4 N8 O19'
_chemical_formula_weight         1514.54

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      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                   29.0398(18)
_cell_length_b                   25.7429(9)
_cell_length_c                   24.4687(15)
_cell_angle_alpha                90
_cell_angle_beta                 129.863(10)
_cell_angle_gamma                90
_cell_volume                     14041(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20583
_cell_measurement_theta_min      4.0397
_cell_measurement_theta_max      32.1571

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             6189
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44. 
Empirical absorption correction using spherical 
harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60459
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.235
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15254
_reflns_number_gt                12109
_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       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0967P)²+61.4174P] 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         15254
_refine_ls_number_parameters     871
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_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 0.18433(2) 0.96259(2) 0.68768(2) 0.02162(12) Uani 1 1 d . . . . .
Cu2 Cu 0.13277(2) 0.83216(2) 0.63604(2) 0.02192(12) Uani 1 1 d . . . . .
Cu3 Cu 0.23477(2) 0.86734(2) 0.79958(2) 0.02283(12) Uani 1 1 d . . . . .
Cu4 Cu 0.09252(2) 0.91267(2) 0.70322(2) 0.02270(12) Uani 1 1 d . . . . .
N11 N 0.16863(14) 0.98390(12) 0.60188(16) 0.0208(6) Uani 1 1 d . . . . .
N12 N 0.21788(14) 1.00674(13) 0.61366(17) 0.0232(7) Uani 1 1 d . . . . .
N21 N 0.13519(15) 0.83473(12) 0.55902(17) 0.0220(7) Uani 1 1 d . . . . .
N22 N 0.08140(15) 0.82082(13) 0.49282(17) 0.0242(7) Uani 1 1 d . . . . .
N31 N 0.25156(16) 0.86911(13) 0.88920(17) 0.0260(7) Uani 1 1 d . . . . .
N32 N 0.26407(17) 0.82114(14) 0.92211(18) 0.0298(8) Uani 1 1 d . . . . .
N41 N 0.08642(16) 0.89769(14) 0.77469(17) 0.0264(7) Uani 1 1 d . . . . .
N42 N 0.08108(17) 0.94068(14) 0.80415(19) 0.0303(8) Uani 1 1 d . . . . .
O11 O 0.26375(13) 0.98462(12) 0.73004(15) 0.0291(6) Uani 1 1 d . . . . .
O12 O 0.10538(12) 0.93294(10) 0.63601(13) 0.0212(5) Uani 1 1 d . . . . .
O13 O 0.00347(12) 0.89537(12) 0.59132(14) 0.0280(6) Uani 1 1 d . . . . .
O14 O 0.48556(16) 1.09442(16) 0.7915(2) 0.0551(10) Uani 1 1 d D . . . .
H14O H 0.493(6) 1.084(5) 0.765(6) 0.066 Uiso 0.5 1 d D U P . .
O21 O 0.05356(12) 0.80698(11) 0.56095(14) 0.0260(6) Uani 1 1 d . . . . .
O22 O 0.21355(12) 0.85958(11) 0.70463(14) 0.0239(6) Uani 1 1 d . . . . .
O23 O 0.32328(13) 0.88100(13) 0.81682(16) 0.0350(7) Uani 1 1 d . . . . .
O24 O -0.19624(14) 0.75043(13) 0.27061(16) 0.0342(7) Uani 1 1 d D . . . .
O31 O 0.25438(13) 0.79449(11) 0.82491(14) 0.0262(6) Uani 1 1 d . . . . .
O32 O 0.20624(12) 0.93954(10) 0.77897(13) 0.0233(6) Uani 1 1 d . . . . .
O33 O 0.18490(13) 1.03927(11) 0.74102(15) 0.0278(6) Uani 1 1 d . . . . .
O34 O 0.30173(14) 0.57947(11) 0.98272(16) 0.0314(7) Uani 1 1 d D . . . .
H34O H 0.2946 0.5583 0.9520 0.038 Uiso 1 1 calc DR U . . .
O41 O 0.07767(13) 0.98211(11) 0.71786(14) 0.0272(6) Uani 1 1 d . . . . .
O42 O 0.12278(12) 0.84185(10) 0.70877(14) 0.0235(6) Uani 1 1 d . . . . .
O43 O 0.14626(14) 0.74964(11) 0.68478(16) 0.0311(7) Uani 1 1 d . . . . .
O44 O 0.07885(15) 1.17760(12) 0.87687(17) 0.0345(7) Uani 1 1 d D . . . .
C11 C 0.26475(18) 1.00444(15) 0.6825(2) 0.0249(8) Uani 1 1 d . . . . .
C12 C 0.32216(18) 1.02810(16) 0.7085(2) 0.0279(9) Uani 1 1 d . . . . .
C13 C 0.3642(2) 1.04110(19) 0.7806(2) 0.0374(10) Uani 1 1 d . . . . .
H13 H 0.3553 1.0346 0.8112 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4180(2) 1.0631(2) 0.8077(3) 0.0436(12) Uani 1 1 d . . . . .
H14 H 0.4463 1.0717 0.8568 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4314(2) 1.07275(19) 0.7635(3) 0.0390(11) Uani 1 1 d . . . . .
C16 C 0.3903(2) 1.0605(2) 0.6914(3) 0.0409(11) Uani 1 1 d . . . . .
H16 H 0.3993 1.0674 0.6611 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3358(2) 1.03797(19) 0.6644(2) 0.0365(10) Uani 1 1 d . . . . .
H17 H 0.3076 1.0293 0.6153 0.044 Uiso 1 1 calc R U . . .
C18 C 0.11819(17) 0.98186(14) 0.53745(19) 0.0210(7) Uani 1 1 d . . . . .
H18 H 0.1168 0.9967 0.5009 0.025 Uiso 1 1 calc R U . . .
C19 C 0.06402(17) 0.95885(14) 0.51709(19) 0.0200(7) Uani 1 1 d . . . . .
C21 C 0.04195(18) 0.80726(14) 0.5003(2) 0.0226(8) Uani 1 1 d . . . . .
C22 C -0.01885(18) 0.79015(15) 0.4381(2) 0.0242(8) Uani 1 1 d . . . . .
C23 C -0.0517(2) 0.76084(17) 0.4501(2) 0.0314(9) Uani 1 1 d . . . . .
H23 H -0.0335 0.7506 0.4973 0.038 Uiso 1 1 calc R U . . .
C24 C -0.1097(2) 0.74624(18) 0.3957(2) 0.0343(10) Uani 1 1 d . . . . .
H24 H -0.1309 0.7258 0.4055 0.041 Uiso 1 1 calc R U . . .
C25 C -0.13754(19) 0.76139(16) 0.3261(2) 0.0284(9) Uani 1 1 d . . . . .
C26 C -0.1047(2) 0.78971(18) 0.3128(2) 0.0319(9) Uani 1 1 d . . . . .
H26 H -0.1227 0.7993 0.2654 0.038 Uiso 1 1 calc R U . . .
C27 C -0.04607(19) 0.80404(17) 0.3681(2) 0.0291(9) Uani 1 1 d . . . . .
H27 H -0.0242 0.8234 0.3584 0.035 Uiso 1 1 calc R U . . .
C28 C 0.18041(19) 0.84561(16) 0.5629(2) 0.0272(8) Uani 1 1 d . . . . .
H28 H 0.1748 0.8444 0.5202 0.033 Uiso 1 1 calc R U . . .
C29 C 0.23898(19) 0.85957(17) 0.6275(2) 0.0288(9) Uani 1 1 d . . . . .
C31 C 0.26425(18) 0.78484(16) 0.8838(2) 0.0254(8) Uani 1 1 d . . . . .
C32 C 0.27560(18) 0.73111(16) 0.9103(2) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.2668(2) 0.69034(17) 0.8676(2) 0.0304(9) Uani 1 1 d . . . . .
H33 H 0.2552 0.6973 0.8221 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2749(2) 0.63917(17) 0.8907(2) 0.0305(9) Uani 1 1 d . . . . .
H34 H 0.2680 0.6114 0.8607 0.037 Uiso 1 1 calc R U . . .
C35 C 0.29295(18) 0.62865(16) 0.9576(2) 0.0269(8) Uani 1 1 d . . . . .
C36 C 0.30220(19) 0.66949(17) 1.0010(2) 0.0296(9) Uani 1 1 d . . . . .
H36 H 0.3146 0.6625 1.0469 0.035 Uiso 1 1 calc R U . . .
C37 C 0.29335(19) 0.72002(17) 0.9775(2) 0.0284(9) Uani 1 1 d . . . . .
H37 H 0.2993 0.7477 1.0072 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2528(2) 0.90879(17) 0.9223(2) 0.0326(10) Uani 1 1 d . . . . .
H38 H 0.2618 0.9029 0.9666 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2414(2) 0.96123(17) 0.8969(2) 0.0319(9) Uani 1 1 d . . . . .
C41 C 0.07851(18) 0.98255(17) 0.7714(2) 0.0274(9) Uani 1 1 d . . . . .
C42 C 0.07812(19) 1.03381(16) 0.7991(2) 0.0271(8) Uani 1 1 d . . . . .
C43 C 0.0878(2) 1.03703(18) 0.8629(2) 0.0335(10) Uani 1 1 d . . . . .
H43 H 0.0937 1.0062 0.8880 0.040 Uiso 1 1 calc R U . . .
C44 C 0.0889(2) 1.08455(18) 0.8897(2) 0.0331(10) Uani 1 1 d . . . . .
H44 H 0.0954 1.0863 0.9330 0.040 Uiso 1 1 calc R U . . .
C45 C 0.08047(19) 1.12973(17) 0.8536(2) 0.0300(9) Uani 1 1 d . . . . .
C46 C 0.0721(2) 1.12709(18) 0.7911(2) 0.0316(9) Uani 1 1 d . . . . .
H46 H 0.0671 1.1580 0.7667 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0709(2) 1.07931(18) 0.7644(2) 0.0313(9) Uani 1 1 d . . . . .
H47 H 0.0651 1.0778 0.7215 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0857(2) 0.85245(18) 0.7967(2) 0.0317(9) Uani 1 1 d . . . . .
H48 H 0.0785 0.8509 0.8295 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0949(2) 0.80400(17) 0.7751(2) 0.0304(9) Uani 1 1 d . . . . .
C110 C 0.05913(16) 0.93584(14) 0.56514(19) 0.0200(7) Uani 1 1 d . . . . .
C111 C 0.00381(17) 0.91467(15) 0.5392(2) 0.0209(7) Uani 1 1 d . . . . .
C112 C -0.04516(17) 0.91463(15) 0.4672(2) 0.0233(8) Uani 1 1 d . . . . .
H112 H -0.0818 0.8989 0.4503 0.028 Uiso 1 1 calc R U . . .
C113 C -0.04041(18) 0.93776(16) 0.4195(2) 0.0246(8) Uani 1 1 d . . . . .
H113 H -0.0741 0.9383 0.3701 0.030 Uiso 1 1 calc R U . . .
C114 C 0.01255(17) 0.95976(15) 0.4435(2) 0.0230(8) Uani 1 1 d . . . . .
H114 H 0.0150 0.9759 0.4105 0.028 Uiso 1 1 calc R U . . .
C115 C -0.0473(2) 0.8669(2) 0.5706(3) 0.0418(12) Uani 1 1 d . . . . .
H11A H -0.0811 0.8906 0.5504 0.063 Uiso 1 1 calc R U . . .
H11B H -0.0379 0.8493 0.6122 0.063 Uiso 1 1 calc R U . . .
H11C H -0.0580 0.8410 0.5347 0.063 Uiso 1 1 calc R U . . .
C210 C 0.25385(18) 0.86443(15) 0.6947(2) 0.0247(8) Uani 1 1 d . . . . .
C211 C 0.3133(2) 0.87675(17) 0.7538(2) 0.0310(9) Uani 1 1 d . . . . .
C212 C 0.3568(2) 0.8843(2) 0.7474(3) 0.0435(12) Uani 1 1 d . . . . .
H212 H 0.3968 0.8924 0.7882 0.052 Uiso 1 1 calc R U . . .
C213 C 0.3417(2) 0.8801(2) 0.6812(3) 0.0498(14) Uani 1 1 d . . . . .
H213 H 0.3714 0.8856 0.6767 0.060 Uiso 1 1 calc R U . . .
C214 C 0.2843(2) 0.8682(2) 0.6222(3) 0.0439(12) Uani 1 1 d . . . . .
H214 H 0.2747 0.8655 0.5771 0.053 Uiso 1 1 calc R U . . .
C215 C 0.3777(3) 0.9045(3) 0.8759(3) 0.0564(15) Uani 1 1 d . . . . .
H21A H 0.4116 0.8821 0.8920 0.085 Uiso 1 1 calc R U . . .
H21B H 0.3766 0.9093 0.9148 0.085 Uiso 1 1 calc R U . . .
H21C H 0.3824 0.9384 0.8617 0.085 Uiso 1 1 calc R U . . .
C310 C 0.21956(18) 0.97518(16) 0.8278(2) 0.0255(8) Uani 1 1 d . . . . .
C311 C 0.20968(18) 1.02817(16) 0.8102(2) 0.0268(8) Uani 1 1 d . . . . .
C312 C 0.2235(2) 1.06585(18) 0.8589(2) 0.0360(10) Uani 1 1 d . . . . .
H312 H 0.2190 1.1015 0.8465 0.043 Uiso 1 1 calc R U . . .
C313 C 0.2440(3) 1.05155(19) 0.9262(2) 0.0439(12) Uani 1 1 d . . . . .
H313 H 0.2522 1.0773 0.9592 0.053 Uiso 1 1 calc R U . . .
C314 C 0.2521(2) 1.00060(19) 0.9439(2) 0.0409(11) Uani 1 1 d . . . . .
H314 H 0.2654 0.9910 0.9895 0.049 Uiso 1 1 calc R U . . .
C315 C 0.1962(2) 1.08985(17) 0.7280(3) 0.0386(11) Uani 1 1 d . . . . .
H31A H 0.1752 1.1158 0.7342 0.058 Uiso 1 1 calc R U . . .
H31B H 0.1818 1.0916 0.6793 0.058 Uiso 1 1 calc R U . . .
H31C H 0.2394 1.0968 0.7617 0.058 Uiso 1 1 calc R U . . .
C410 C 0.11328(18) 0.79996(16) 0.7338(2) 0.0260(8) Uani 1 1 d . . . . .
C411 C 0.12401(19) 0.75026(17) 0.7205(2) 0.0292(9) Uani 1 1 d . . . . .
C412 C 0.1151(2) 0.70597(18) 0.7446(3) 0.0394(11) Uani 1 1 d . . . . .
H412 H 0.1216 0.6727 0.7338 0.047 Uiso 1 1 calc R U . . .
C413 C 0.0966(3) 0.7102(2) 0.7845(3) 0.0479(13) Uani 1 1 d . . . . .
H413 H 0.0903 0.6798 0.8010 0.058 Uiso 1 1 calc R U . . .
C414 C 0.0875(3) 0.7584(2) 0.8000(3) 0.0446(12) Uani 1 1 d . . . . .
H414 H 0.0760 0.7609 0.8285 0.054 Uiso 1 1 calc R U . . .
C415 C 0.1387(3) 0.70305(19) 0.6481(3) 0.0459(12) Uani 1 1 d . . . . .
H41A H 0.1529 0.7086 0.6215 0.069 Uiso 1 1 calc R U . . .
H41B H 0.0961 0.6936 0.6150 0.069 Uiso 1 1 calc R U . . .
H41C H 0.1618 0.6750 0.6827 0.069 Uiso 1 1 calc R U . . .
O1E O 0.5621(4) 1.1009(3) 0.9283(4) 0.145(3) Uani 1 1 d D . . . .
C1E C 0.5734(7) 1.1488(5) 0.9556(8) 0.163(5) Uiso 1 1 d D . . . .
H1E1 H 0.6157 1.1489 1.0001 0.196 Uiso 1 1 calc R U . . .
H1E2 H 0.5485 1.1534 0.9697 0.196 Uiso 1 1 calc R U . . .
C2E C 0.5653(4) 1.1950(4) 0.9166(5) 0.099(3) Uiso 1 1 d D . . . .
H2E1 H 0.5944 1.1950 0.9087 0.148 Uiso 1 1 calc R U . . .
H2E2 H 0.5715 1.2258 0.9440 0.148 Uiso 1 1 calc R U . . .
H2E3 H 0.5245 1.1954 0.8706 0.148 Uiso 1 1 calc R U . . .
O2E O -0.2456(4) 0.7982(4) 0.1376(5) 0.103(3) Uani 0.7 1 d D . P . .
C3E C -0.2280(7) 0.7759(6) 0.1061(8) 0.104(4) Uiso 0.7 1 d D . P . .
H3E1 H -0.2619 0.7526 0.0714 0.125 Uiso 0.7 1 calc R U P . .
H3E2 H -0.1956 0.7526 0.1435 0.125 Uiso 0.7 1 calc R U P . .
C4E C -0.2069(12) 0.7920(10) 0.0685(13) 0.209(10) Uiso 0.7 1 d D . P . .
H4E1 H -0.1897 0.8270 0.0839 0.314 Uiso 0.7 1 calc R U P . .
H4E2 H -0.2405 0.7922 0.0171 0.314 Uiso 0.7 1 calc R U P . .
H4E3 H -0.1761 0.7677 0.0791 0.314 Uiso 0.7 1 calc R U P . .
O3E O -0.5000 0.9440(6) -0.2500 0.193(6) Uani 1 2 d DS T P . .
C5E C -0.5062(10) 0.9265(8) -0.3404(11) 0.117(7) Uiso 0.5 1 d D . P . .
C6E C -0.5332(10) 0.9597(8) -0.3197(13) 0.118(7) Uiso 0.5 1 d D . P . .
O4E O 0.4060(8) 0.0745(7) 0.9556(9) 0.170(6) Uiso 0.6 1 d D . P . .
C7E C 0.3925(7) 0.0278(6) 0.9712(8) 0.095(4) Uiso 0.6 1 d D . P . .
C8E C 0.4477(11) -0.0026(13) 1.0158(17) 0.239(15) Uiso 0.6 1 d D . P . .
O1W O -0.3096(10) 0.8155(9) -0.0151(12) 0.065(6) Uiso 0.2 1 d . . P . .
H24O H -0.216(3) 0.743(3) 0.284(4) 0.078 Uiso 1 1 d D U . . .
H44O H 0.1124(16) 1.188(3) 0.893(4) 0.078 Uiso 1 1 d D 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 O11 1.911(3) . ?
Cu1 N11 1.921(3) . ?
Cu1 O12 1.929(3) . ?
Cu1 O32 1.981(3) . ?
Cu1 O33 2.361(3) . ?
Cu2 O21 1.916(3) . ?
Cu2 N21 1.932(3) . ?
Cu2 O22 1.942(3) . ?
Cu2 O42 1.994(3) . ?
Cu2 O43 2.343(3) . ?
Cu3 N31 1.918(3) . ?
Cu3 O31 1.942(3) . ?
Cu3 O32 1.964(3) . ?
Cu3 O22 1.996(3) . ?
Cu3 O23 2.349(3) . ?
Cu4 N41 1.907(3) . ?
Cu4 O41 1.926(3) . ?
Cu4 O12 1.976(3) . ?
Cu4 O42 1.990(3) . ?
Cu4 O13 2.304(3) . ?
N11 C18 1.294(5) . ?
N11 N12 1.395(4) . ?
N12 C11 1.324(5) . ?
N21 C28 1.285(5) . ?
N21 N22 1.396(5) . ?
N22 C21 1.318(5) . ?
N31 C38 1.290(5) . ?
N31 N32 1.389(5) . ?
N32 C31 1.325(5) . ?
N41 C48 1.289(6) . ?
N41 N42 1.383(5) . ?
N42 C41 1.316(6) . ?
O11 C11 1.288(5) . ?
O12 C110 1.353(4) . ?
O13 C111 1.375(4) . ?
O13 C115 1.418(5) . ?
O14 C15 1.370(5) . ?
O14 H14O 0.84(2) . ?
O21 C21 1.293(4) . ?
O22 C210 1.344(5) . ?
O23 C211 1.378(5) . ?
O23 C215 1.424(6) . ?
O24 C25 1.364(5) . ?
O24 H24O 0.84(2) . ?
O31 C31 1.301(5) . ?
O32 C310 1.352(5) . ?
O33 C311 1.379(5) . ?
O33 C315 1.428(5) . ?
O34 C35 1.358(5) . ?
O34 H34O 0.8400 . ?
O41 C41 1.295(5) . ?
O42 C410 1.352(5) . ?
O43 C411 1.380(5) . ?
O43 C415 1.428(5) . ?
O44 C45 1.371(5) . ?
O44 H44O 0.83(2) . ?
C11 C12 1.482(6) . ?
C12 C17 1.389(6) . ?
C12 C13 1.398(6) . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(7) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.438(5) . ?
C18 H18 0.9500 . ?
C19 C110 1.402(5) . ?
C19 C114 1.424(5) . ?
C21 C22 1.478(5) . ?
C22 C23 1.388(6) . ?
C22 C27 1.396(5) . ?
C23 C24 1.368(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.441(6) . ?
C28 H28 0.9500 . ?
C29 C210 1.412(5) . ?
C29 C214 1.422(6) . ?
C31 C32 1.472(6) . ?
C32 C33 1.384(6) . ?
C32 C37 1.402(5) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.434(6) . ?
C38 H38 0.9500 . ?
C39 C314 1.411(6) . ?
C39 C310 1.419(6) . ?
C41 C42 1.486(6) . ?
C42 C47 1.381(6) . ?
C42 C43 1.401(5) . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.446(6) . ?
C48 H48 0.9500 . ?
C49 C414 1.400(6) . ?
C49 C410 1.418(6) . ?
C110 C111 1.405(5) . ?
C111 C112 1.384(5) . ?
C112 C113 1.393(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.369(6) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C210 C211 1.405(6) . ?
C211 C212 1.383(6) . ?
C212 C213 1.384(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.368(7) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C310 C311 1.404(6) . ?
C311 C312 1.382(6) . ?
C312 C313 1.394(6) . ?
C312 H312 0.9500 . ?
C313 C314 1.354(7) . ?
C313 H313 0.9500 . ?
C314 H314 0.9500 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C410 C411 1.403(6) . ?
C411 C412 1.382(6) . ?
C412 C413 1.387(7) . ?
C412 H412 0.9500 . ?
C413 C414 1.373(7) . ?
C413 H413 0.9500 . ?
C414 H414 0.9500 . ?
C415 H41A 0.9800 . ?
C415 H41B 0.9800 . ?
C415 H41C 0.9800 . ?
O1E C1E 1.340(14) . ?
C1E C2E 1.446(5) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O2E C3E 1.301(15) . ?
C3E C4E 1.455(5) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
O3E C6E 1.38(2) . ?
O3E C6E 1.38(2) 2_454 ?
C5E C6E 1.452(5) . ?
O4E C7E 1.393(19) . ?
C7E C8E 1.458(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 N11 82.33(13) . . ?
O11 Cu1 O12 170.83(12) . . ?
N11 Cu1 O12 92.69(12) . . ?
O11 Cu1 O32 94.22(12) . . ?
N11 Cu1 O32 176.06(13) . . ?
O12 Cu1 O32 90.48(11) . . ?
O11 Cu1 O33 82.74(12) . . ?
N11 Cu1 O33 106.15(12) . . ?
O12 Cu1 O33 106.11(11) . . ?
O32 Cu1 O33 75.15(10) . . ?
O21 Cu2 N21 81.26(13) . . ?
O21 Cu2 O22 174.11(11) . . ?
N21 Cu2 O22 92.95(13) . . ?
O21 Cu2 O42 97.25(11) . . ?
N21 Cu2 O42 169.64(12) . . ?
O22 Cu2 O42 88.24(11) . . ?
O21 Cu2 O43 83.55(12) . . ?
N21 Cu2 O43 115.41(12) . . ?
O22 Cu2 O43 100.05(11) . . ?
O42 Cu2 O43 74.43(10) . . ?
N31 Cu3 O31 81.40(13) . . ?
N31 Cu3 O32 91.57(13) . . ?
O31 Cu3 O32 169.90(12) . . ?
N31 Cu3 O22 174.95(13) . . ?
O31 Cu3 O22 94.78(11) . . ?
O32 Cu3 O22 91.78(11) . . ?
N31 Cu3 O23 110.12(13) . . ?
O31 Cu3 O23 91.37(12) . . ?
O32 Cu3 O23 97.89(12) . . ?
O22 Cu3 O23 73.13(11) . . ?
N41 Cu4 O41 81.58(13) . . ?
N41 Cu4 O12 174.33(13) . . ?
O41 Cu4 O12 95.40(11) . . ?
N41 Cu4 O42 92.79(13) . . ?
O41 Cu4 O42 168.35(12) . . ?
O12 Cu4 O42 89.31(11) . . ?
N41 Cu4 O13 110.95(13) . . ?
O41 Cu4 O13 100.72(11) . . ?
O12 Cu4 O13 74.26(10) . . ?
O42 Cu4 O13 90.81(11) . . ?
C18 N11 N12 118.6(3) . . ?
C18 N11 Cu1 127.6(3) . . ?
N12 N11 Cu1 113.6(2) . . ?
C11 N12 N11 109.0(3) . . ?
C28 N21 N22 118.2(3) . . ?
C28 N21 Cu2 127.6(3) . . ?
N22 N21 Cu2 114.2(2) . . ?
C21 N22 N21 109.4(3) . . ?
C38 N31 N32 116.6(3) . . ?
C38 N31 Cu3 128.4(3) . . ?
N32 N31 Cu3 115.0(2) . . ?
C31 N32 N31 109.6(3) . . ?
C48 N41 N42 117.8(3) . . ?
C48 N41 Cu4 127.1(3) . . ?
N42 N41 Cu4 115.1(3) . . ?
C41 N42 N41 108.7(3) . . ?
C11 O11 Cu1 110.2(2) . . ?
C110 O12 Cu1 127.2(2) . . ?
C110 O12 Cu4 121.3(2) . . ?
Cu1 O12 Cu4 109.77(12) . . ?
C111 O13 C115 118.6(3) . . ?
C111 O13 Cu4 111.3(2) . . ?
C115 O13 Cu4 130.0(2) . . ?
C15 O14 H14O 105(10) . . ?
C21 O21 Cu2 111.6(2) . . ?
C210 O22 Cu2 125.9(2) . . ?
C210 O22 Cu3 123.1(2) . . ?
Cu2 O22 Cu3 110.07(13) . . ?
C211 O23 C215 118.1(4) . . ?
C211 O23 Cu3 111.5(2) . . ?
C215 O23 Cu3 128.4(3) . . ?
C25 O24 H24O 113(5) . . ?
C31 O31 Cu3 110.4(2) . . ?
C310 O32 Cu3 125.5(2) . . ?
C310 O32 Cu1 119.8(2) . . ?
Cu3 O32 Cu1 110.54(12) . . ?
C311 O33 C315 116.6(3) . . ?
C311 O33 Cu1 108.6(2) . . ?
C315 O33 Cu1 124.1(3) . . ?
C35 O34 H34O 109.5 . . ?
C41 O41 Cu4 109.6(3) . . ?
C410 O42 Cu4 123.5(2) . . ?
C410 O42 Cu2 119.5(2) . . ?
Cu4 O42 Cu2 111.36(12) . . ?
C411 O43 C415 117.5(4) . . ?
C411 O43 Cu2 108.6(2) . . ?
C415 O43 Cu2 122.3(3) . . ?
C45 O44 H44O 99(5) . . ?
O11 C11 N12 124.5(4) . . ?
O11 C11 C12 116.5(4) . . ?
N12 C11 C12 119.0(4) . . ?
C17 C12 C13 118.9(4) . . ?
C17 C12 C11 122.9(4) . . ?
C13 C12 C11 118.1(4) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O14 C15 C14 119.3(5) . . ?
O14 C15 C16 120.2(5) . . ?
C14 C15 C16 120.5(4) . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 120.7(4) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N11 C18 C19 124.9(3) . . ?
N11 C18 H18 117.6 . . ?
C19 C18 H18 117.6 . . ?
C110 C19 C114 118.6(3) . . ?
C110 C19 C18 124.0(3) . . ?
C114 C19 C18 117.4(3) . . ?
O21 C21 N22 123.4(4) . . ?
O21 C21 C22 116.2(3) . . ?
N22 C21 C22 120.4(3) . . ?
C23 C22 C27 118.2(4) . . ?
C23 C22 C21 118.2(4) . . ?
C27 C22 C21 123.5(4) . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
O24 C25 C24 122.4(4) . . ?
O24 C25 C26 118.8(4) . . ?
C24 C25 C26 118.9(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
N21 C28 C29 124.5(4) . . ?
N21 C28 H28 117.7 . . ?
C29 C28 H28 117.7 . . ?
C210 C29 C214 118.9(4) . . ?
C210 C29 C28 124.4(4) . . ?
C214 C29 C28 116.7(4) . . ?
O31 C31 N32 123.4(4) . . ?
O31 C31 C32 119.7(4) . . ?
N32 C31 C32 116.9(3) . . ?
C33 C32 C37 118.8(4) . . ?
C33 C32 C31 120.0(4) . . ?
C37 C32 C31 121.2(4) . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O34 C35 C34 122.4(4) . . ?
O34 C35 C36 118.0(4) . . ?
C34 C35 C36 119.7(4) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
N31 C38 C39 124.5(4) . . ?
N31 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C314 C39 C310 119.1(4) . . ?
C314 C39 C38 116.9(4) . . ?
C310 C39 C38 123.9(4) . . ?
O41 C41 N42 124.4(4) . . ?
O41 C41 C42 117.9(4) . . ?
N42 C41 C42 117.7(3) . . ?
C47 C42 C43 118.6(4) . . ?
C47 C42 C41 121.0(4) . . ?
C43 C42 C41 120.3(4) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
O44 C45 C44 121.9(4) . . ?
O44 C45 C46 118.2(4) . . ?
C44 C45 C46 119.8(4) . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C42 C47 C46 121.0(4) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
N41 C48 C49 124.7(4) . . ?
N41 C48 H48 117.7 . . ?
C49 C48 H48 117.7 . . ?
C414 C49 C410 118.7(4) . . ?
C414 C49 C48 116.6(4) . . ?
C410 C49 C48 124.6(4) . . ?
O12 C110 C19 123.2(3) . . ?
O12 C110 C111 117.8(3) . . ?
C19 C110 C111 119.1(3) . . ?
O13 C111 C112 124.6(3) . . ?
O13 C111 C110 114.0(3) . . ?
C112 C111 C110 121.3(3) . . ?
C111 C112 C113 119.6(4) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 120.3(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C19 121.1(4) . . ?
C113 C114 H114 119.5 . . ?
C19 C114 H114 119.5 . . ?
O13 C115 H11A 109.5 . . ?
O13 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
O13 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
O22 C210 C211 118.2(4) . . ?
O22 C210 C29 123.3(4) . . ?
C211 C210 C29 118.4(4) . . ?
O23 C211 C212 124.3(4) . . ?
O23 C211 C210 114.0(4) . . ?
C212 C211 C210 121.6(4) . . ?
C211 C212 C213 119.6(5) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 H212 120.2 . . ?
C214 C213 C212 120.9(4) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C214 C29 120.6(4) . . ?
C213 C214 H214 119.7 . . ?
C29 C214 H214 119.7 . . ?
O23 C215 H21A 109.5 . . ?
O23 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
O23 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
O32 C310 C311 120.1(3) . . ?
O32 C310 C39 122.5(4) . . ?
C311 C310 C39 117.3(4) . . ?
O33 C311 C312 123.2(4) . . ?
O33 C311 C310 114.9(3) . . ?
C312 C311 C310 121.9(4) . . ?
C311 C312 C313 120.1(4) . . ?
C311 C312 H312 120.0 . . ?
C313 C312 H312 120.0 . . ?
C314 C313 C312 119.3(4) . . ?
C314 C313 H313 120.3 . . ?
C312 C313 H313 120.3 . . ?
C313 C314 C39 122.1(4) . . ?
C313 C314 H314 118.9 . . ?
C39 C314 H314 118.9 . . ?
O33 C315 H31A 109.5 . . ?
O33 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
O33 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
O42 C410 C411 118.9(3) . . ?
O42 C410 C49 122.9(4) . . ?
C411 C410 C49 118.2(4) . . ?
O43 C411 C412 123.5(4) . . ?
O43 C411 C410 114.8(4) . . ?
C412 C411 C410 121.6(4) . . ?
C411 C412 C413 119.9(4) . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 119.6(4) . . ?
C414 C413 H413 120.2 . . ?
C412 C413 H413 120.2 . . ?
C413 C414 C49 121.9(4) . . ?
C413 C414 H414 119.1 . . ?
C49 C414 H414 119.1 . . ?
O43 C415 H41A 109.5 . . ?
O43 C415 H41B 109.5 . . ?
H41A C415 H41B 109.5 . . ?
O43 C415 H41C 109.5 . . ?
H41A C415 H41C 109.5 . . ?
H41B C415 H41C 109.5 . . ?
O1E C1E C2E 122.9(12) . . ?
O1E C1E H1E1 106.6 . . ?
C2E C1E H1E1 106.6 . . ?
O1E C1E H1E2 106.6 . . ?
C2E C1E H1E2 106.6 . . ?
H1E1 C1E H1E2 106.6 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O2E C3E C4E 137.3(17) . . ?
O2E C3E H3E1 102.8 . . ?
C4E C3E H3E1 102.8 . . ?
O2E C3E H3E2 102.8 . . ?
C4E C3E H3E2 102.8 . . ?
H3E1 C3E H3E2 105.0 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C6E O3E C6E 146(2) . 2_454 ?
O3E C6E C5E 98.8(16) . . ?
O4E C7E C8E 108(2) . . ?

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
C18 N11 N12 C11 -179.4(3) . . . . ?
Cu1 N11 N12 C11 4.2(4) . . . . ?
C28 N21 N22 C21 175.2(4) . . . . ?
Cu2 N21 N22 C21 -2.2(4) . . . . ?
C38 N31 N32 C31 -176.7(4) . . . . ?
Cu3 N31 N32 C31 3.2(4) . . . . ?
C48 N41 N42 C41 -175.5(4) . . . . ?
Cu4 N41 N42 C41 3.2(4) . . . . ?
Cu1 O11 C11 N12 -3.1(5) . . . . ?
Cu1 O11 C11 C12 174.1(3) . . . . ?
N11 N12 C11 O11 -0.7(5) . . . . ?
N11 N12 C11 C12 -177.8(3) . . . . ?
O11 C11 C12 C17 161.8(4) . . . . ?
N12 C11 C12 C17 -20.8(6) . . . . ?
O11 C11 C12 C13 -18.4(6) . . . . ?
N12 C11 C12 C13 159.0(4) . . . . ?
C17 C12 C13 C14 -0.2(7) . . . . ?
C11 C12 C13 C14 180.0(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 O14 -179.6(5) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
O14 C15 C16 C17 179.3(5) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C13 C12 C17 C16 -0.1(7) . . . . ?
C11 C12 C17 C16 179.7(4) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
N12 N11 C18 C19 179.0(3) . . . . ?
Cu1 N11 C18 C19 -5.2(6) . . . . ?
N11 C18 C19 C110 0.4(6) . . . . ?
N11 C18 C19 C114 -179.6(4) . . . . ?
Cu2 O21 C21 N22 3.2(5) . . . . ?
Cu2 O21 C21 C22 -178.1(3) . . . . ?
N21 N22 C21 O21 -0.7(5) . . . . ?
N21 N22 C21 C22 -179.3(3) . . . . ?
O21 C21 C22 C23 -19.4(5) . . . . ?
N22 C21 C22 C23 159.3(4) . . . . ?
O21 C21 C22 C27 157.4(4) . . . . ?
N22 C21 C22 C27 -23.9(6) . . . . ?
C27 C22 C23 C24 -1.1(7) . . . . ?
C21 C22 C23 C24 175.8(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 O24 -176.1(4) . . . . ?
C23 C24 C25 C26 2.5(7) . . . . ?
O24 C25 C26 C27 176.5(4) . . . . ?
C24 C25 C26 C27 -2.1(7) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C21 C22 C27 C26 -175.4(4) . . . . ?
N22 N21 C28 C29 -178.7(4) . . . . ?
Cu2 N21 C28 C29 -1.7(6) . . . . ?
N21 C28 C29 C210 -1.7(7) . . . . ?
N21 C28 C29 C214 177.4(4) . . . . ?
Cu3 O31 C31 N32 -3.7(5) . . . . ?
Cu3 O31 C31 C32 175.6(3) . . . . ?
N31 N32 C31 O31 0.4(6) . . . . ?
N31 N32 C31 C32 -178.8(3) . . . . ?
O31 C31 C32 C33 -9.8(6) . . . . ?
N32 C31 C32 C33 169.5(4) . . . . ?
O31 C31 C32 C37 172.4(4) . . . . ?
N32 C31 C32 C37 -8.4(6) . . . . ?
C37 C32 C33 C34 0.6(6) . . . . ?
C31 C32 C33 C34 -177.2(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 O34 -179.7(4) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
O34 C35 C36 C37 -179.5(4) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C35 C36 C37 C32 -0.6(7) . . . . ?
C33 C32 C37 C36 0.3(6) . . . . ?
C31 C32 C37 C36 178.1(4) . . . . ?
N32 N31 C38 C39 179.6(4) . . . . ?
Cu3 N31 C38 C39 -0.2(7) . . . . ?
N31 C38 C39 C314 -172.1(5) . . . . ?
N31 C38 C39 C310 8.9(8) . . . . ?
Cu4 O41 C41 N42 -8.4(5) . . . . ?
Cu4 O41 C41 C42 170.0(3) . . . . ?
N41 N42 C41 O41 3.7(6) . . . . ?
N41 N42 C41 C42 -174.7(3) . . . . ?
O41 C41 C42 C47 6.5(6) . . . . ?
N42 C41 C42 C47 -175.0(4) . . . . ?
O41 C41 C42 C43 -170.6(4) . . . . ?
N42 C41 C42 C43 7.8(6) . . . . ?
C47 C42 C43 C44 1.3(7) . . . . ?
C41 C42 C43 C44 178.5(4) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C44 C45 O44 177.4(4) . . . . ?
C43 C44 C45 C46 -1.2(7) . . . . ?
O44 C45 C46 C47 -177.3(4) . . . . ?
C44 C45 C46 C47 1.3(7) . . . . ?
C43 C42 C47 C46 -1.2(7) . . . . ?
C41 C42 C47 C46 -178.3(4) . . . . ?
C45 C46 C47 C42 -0.1(7) . . . . ?
N42 N41 C48 C49 -175.5(4) . . . . ?
Cu4 N41 C48 C49 5.9(7) . . . . ?
N41 C48 C49 C414 -174.9(5) . . . . ?
N41 C48 C49 C410 8.2(7) . . . . ?
Cu1 O12 C110 C19 4.7(5) . . . . ?
Cu4 O12 C110 C19 168.0(3) . . . . ?
Cu1 O12 C110 C111 -175.3(2) . . . . ?
Cu4 O12 C110 C111 -11.9(4) . . . . ?
C114 C19 C110 O12 179.9(3) . . . . ?
C18 C19 C110 O12 -0.1(6) . . . . ?
C114 C19 C110 C111 -0.2(5) . . . . ?
C18 C19 C110 C111 179.8(3) . . . . ?
C115 O13 C111 C112 9.3(6) . . . . ?
Cu4 O13 C111 C112 -173.7(3) . . . . ?
C115 O13 C111 C110 -171.6(4) . . . . ?
Cu4 O13 C111 C110 5.5(4) . . . . ?
O12 C110 C111 O13 2.8(5) . . . . ?
C19 C110 C111 O13 -177.1(3) . . . . ?
O12 C110 C111 C112 -178.0(3) . . . . ?
C19 C110 C111 C112 2.1(6) . . . . ?
O13 C111 C112 C113 176.6(4) . . . . ?
C110 C111 C112 C113 -2.5(6) . . . . ?
C111 C112 C113 C114 0.9(6) . . . . ?
C112 C113 C114 C19 1.0(6) . . . . ?
C110 C19 C114 C113 -1.4(6) . . . . ?
C18 C19 C114 C113 178.6(4) . . . . ?
Cu2 O22 C210 C211 -169.4(3) . . . . ?
Cu3 O22 C210 C211 -1.5(5) . . . . ?
Cu2 O22 C210 C29 12.9(5) . . . . ?
Cu3 O22 C210 C29 -179.3(3) . . . . ?
C214 C29 C210 O22 176.7(4) . . . . ?
C28 C29 C210 O22 -4.2(7) . . . . ?
C214 C29 C210 C211 -1.1(6) . . . . ?
C28 C29 C210 C211 178.1(4) . . . . ?
C215 O23 C211 C212 13.1(7) . . . . ?
Cu3 O23 C211 C212 178.1(4) . . . . ?
C215 O23 C211 C210 -166.1(5) . . . . ?
Cu3 O23 C211 C210 -1.2(5) . . . . ?
O22 C210 C211 O23 1.7(6) . . . . ?
C29 C210 C211 O23 179.6(4) . . . . ?
O22 C210 C211 C212 -177.5(4) . . . . ?
C29 C210 C211 C212 0.3(7) . . . . ?
O23 C211 C212 C213 -178.7(5) . . . . ?
C210 C211 C212 C213 0.5(8) . . . . ?
C211 C212 C213 C214 -0.6(9) . . . . ?
C212 C213 C214 C29 -0.2(9) . . . . ?
C210 C29 C214 C213 1.0(8) . . . . ?
C28 C29 C214 C213 -178.2(5) . . . . ?
Cu3 O32 C310 C311 163.8(3) . . . . ?
Cu1 O32 C310 C311 9.1(5) . . . . ?
Cu3 O32 C310 C39 -18.7(5) . . . . ?
Cu1 O32 C310 C39 -173.4(3) . . . . ?
C314 C39 C310 O32 -177.6(4) . . . . ?
C38 C39 C310 O32 1.4(7) . . . . ?
C314 C39 C310 C311 0.0(7) . . . . ?
C38 C39 C310 C311 178.9(4) . . . . ?
C315 O33 C311 C312 25.6(6) . . . . ?
Cu1 O33 C311 C312 171.7(4) . . . . ?
C315 O33 C311 C310 -155.0(4) . . . . ?
Cu1 O33 C311 C310 -8.9(4) . . . . ?
O32 C310 C311 O33 1.5(6) . . . . ?
C39 C310 C311 O33 -176.1(4) . . . . ?
O32 C310 C311 C312 -179.1(4) . . . . ?
C39 C310 C311 C312 3.3(6) . . . . ?
O33 C311 C312 C313 174.9(4) . . . . ?
C310 C311 C312 C313 -4.5(7) . . . . ?
C311 C312 C313 C314 2.2(8) . . . . ?
C312 C313 C314 C39 1.1(9) . . . . ?
C310 C39 C314 C313 -2.2(8) . . . . ?
C38 C39 C314 C313 178.8(5) . . . . ?
Cu4 O42 C410 C411 165.4(3) . . . . ?
Cu2 O42 C410 C411 14.2(5) . . . . ?
Cu4 O42 C410 C49 -16.8(5) . . . . ?
Cu2 O42 C410 C49 -168.0(3) . . . . ?
C414 C49 C410 O42 -178.5(4) . . . . ?
C48 C49 C410 O42 -1.7(7) . . . . ?
C414 C49 C410 C411 -0.7(6) . . . . ?
C48 C49 C410 C411 176.1(4) . . . . ?
C415 O43 C411 C412 24.1(6) . . . . ?
Cu2 O43 C411 C412 168.1(4) . . . . ?
C415 O43 C411 C410 -158.6(4) . . . . ?
Cu2 O43 C411 C410 -14.6(4) . . . . ?
O42 C410 C411 O43 2.7(6) . . . . ?
C49 C410 C411 O43 -175.2(4) . . . . ?
O42 C410 C411 C412 -179.9(4) . . . . ?
C49 C410 C411 C412 2.2(6) . . . . ?
O43 C411 C412 C413 175.4(5) . . . . ?
C410 C411 C412 C413 -1.8(7) . . . . ?
C411 C412 C413 C414 -0.2(8) . . . . ?
C412 C413 C414 C49 1.7(9) . . . . ?
C410 C49 C414 C413 -1.2(8) . . . . ?
C48 C49 C414 C413 -178.3(5) . . . . ?
C6E O3E C6E C5E 132.1(16) 2_454 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14O O14 0.84(2) 1.88(6) 2.648(8) 152(12) 2_656
C24 H24 O31 0.95 2.62 3.305(5) 129.8 8_465
C312 H312 O2E 0.95 2.65 3.548(10) 158.1 5_576
C4E H4E2 O1W 0.98 1.72 2.37(3) 120.0 .
C4E H4E3 O1W 0.98 2.52 3.22(4) 128.1 7_465
O24 H24O O31 0.84(2) 1.95(3) 2.757(4) 161(7) 8_465
O34 H34O N12 0.84 1.93 2.769(4) 176.3 4_546
C24 H24 O31 0.95 2.62 3.305(5) 129.8 8_465
C312 H312 O2E 0.95 2.65 3.548(10) 158.1 5_576
C4E H4E2 O1W 0.98 1.72 2.37(3) 120.0 .
C4E H4E3 O1W 0.98 2.52 3.22(4) 128.1 7_465
O24 H24O O31 0.84(2) 1.95(3) 2.757(4) 161(7) 8_465

_refine_diff_density_max         1.462
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_2py
_database_code_depnum_ccdc_archive 'CCDC 1470527'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Cu N3 O4'
_chemical_formula_weight         426.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.7365(9)
_cell_length_b                   8.0055(7)
_cell_length_c                   16.5631(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.824(7)
_cell_angle_gamma                90
_cell_volume                     1815.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4898
_cell_measurement_theta_min      4.4581
_cell_measurement_theta_max      32.0546

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK scaling 
algorithm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13016
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.495
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3959
_reflns_number_gt                1960
_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.
 
;

_computing_data_collection       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0299P)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         3959
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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 0.99914(4) 0.25084(7) 0.99751(4) 0.03761(19) Uani 1 1 d . . . . .
N1 N 0.8607(2) 0.2427(4) 1.0066(2) 0.0305(8) Uani 1 1 d . . . . .
N2 N 0.8298(2) 0.3259(4) 1.0743(2) 0.0346(9) Uani 1 1 d . . . . .
N3 N 1.1446(2) 0.2690(4) 0.9989(2) 0.0329(8) Uani 1 1 d . . . . .
O1 O 0.99255(19) 0.3975(4) 1.08914(18) 0.0427(8) Uani 1 1 d . . . . .
O2 O 0.9916(2) 0.1074(4) 0.90709(19) 0.0453(8) Uani 1 1 d . . . . .
O3 O 0.8657(2) 0.7706(4) 1.3974(2) 0.0501(9) Uani 1 1 d . . . . .
H3O H 0.812(3) 0.787(6) 1.406(3) 0.060 Uiso 1 1 d . U . . .
O4 O 1.0186(2) -0.0650(4) 0.7768(2) 0.0473(9) Uani 1 1 d . . . . .
C1 C 0.9051(3) 0.4019(5) 1.1135(3) 0.0350(11) Uani 1 1 d . . . . .
C2 C 0.8922(3) 0.4969(5) 1.1882(3) 0.0327(10) Uani 1 1 d . . . . .
C3 C 0.8011(3) 0.5167(5) 1.2185(3) 0.0362(11) Uani 1 1 d . . . . .
H3 H 0.7463 0.4687 1.1911 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7913(3) 0.6060(5) 1.2883(3) 0.0393(11) Uani 1 1 d . . . . .
H4 H 0.7303 0.6162 1.3083 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8720(3) 0.6808(5) 1.3289(3) 0.0369(11) Uani 1 1 d . . . . .
C6 C 0.9620(3) 0.6627(6) 1.2983(3) 0.0471(13) Uani 1 1 d . . . . .
H6 H 1.0168 0.7127 1.3249 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9716(3) 0.5724(6) 1.2297(3) 0.0444(13) Uani 1 1 d . . . . .
H7 H 1.0329 0.5614 1.2105 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7956(3) 0.1696(5) 0.9579(3) 0.0338(11) Uani 1 1 d . . . . .
H8 H 0.7307 0.1792 0.9692 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8158(3) 0.0759(5) 0.8886(3) 0.0352(11) Uani 1 1 d . . . . .
C10 C 0.9127(3) 0.0509(5) 0.8667(3) 0.0344(11) Uani 1 1 d . . . . .
C11 C 0.9235(3) -0.0459(5) 0.7959(3) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.8443(3) -0.1155(5) 0.7523(3) 0.0443(12) Uani 1 1 d . . . . .
H12 H 0.8532 -0.1793 0.7066 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7500(3) -0.0906(6) 0.7768(3) 0.0501(14) Uani 1 1 d . . . . .
H13 H 0.6966 -0.1398 0.7478 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7368(3) 0.0041(5) 0.8417(3) 0.0422(12) Uani 1 1 d . . . . .
H14 H 0.6737 0.0227 0.8560 0.051 Uiso 1 1 calc R U . . .
C16 C 1.1957(3) 0.3560(5) 1.0562(3) 0.0440(12) Uani 1 1 d . . . . .
H16 H 1.1622 0.4077 1.0959 0.053 Uiso 1 1 calc R U . . .
C17 C 1.2955(3) 0.3736(6) 1.0600(3) 0.0539(14) Uani 1 1 d . . . . .
H17 H 1.3288 0.4336 1.1018 0.065 Uiso 1 1 calc R U . . .
C18 C 1.3446(3) 0.3005(6) 1.0007(4) 0.0575(15) Uani 1 1 d . . . . .
H18 H 1.4120 0.3117 1.0007 0.069 Uiso 1 1 calc R U . . .
C19 C 1.2928(3) 0.2104(6) 0.9413(3) 0.0502(13) Uani 1 1 d . . . . .
H19 H 1.3250 0.1579 0.9010 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1939(3) 0.1980(5) 0.9414(3) 0.0413(12) Uani 1 1 d . . . . .
H20 H 1.1594 0.1383 0.9002 0.050 Uiso 1 1 calc R U . . .
C15 C 1.0325(3) -0.1344(6) 0.6998(3) 0.0534(14) Uani 1 1 d . . . . .
H15A H 1.0100 -0.2479 0.6978 0.080 Uiso 1 1 calc R U . . .
H15B H 1.1007 -0.1316 0.6911 0.080 Uiso 1 1 calc R U . . .
H15C H 0.9963 -0.0706 0.6584 0.080 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
Cu1 O2 1.883(3) . ?
Cu1 N1 1.921(3) . ?
Cu1 O1 1.927(3) . ?
Cu1 N3 2.001(3) . ?
N1 C8 1.293(5) . ?
N1 N2 1.401(4) . ?
N2 C1 1.322(5) . ?
N3 C16 1.330(5) . ?
N3 C20 1.341(5) . ?
O1 C1 1.299(4) . ?
O2 C10 1.305(5) . ?
O3 C5 1.351(5) . ?
O3 H3O 0.78(4) . ?
O4 C11 1.379(5) . ?
O4 C15 1.419(5) . ?
C1 C2 1.476(6) . ?
C2 C7 1.378(6) . ?
C2 C3 1.395(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C6 C7 1.362(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.417(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.403(6) . ?
C9 C10 1.424(5) . ?
C10 C11 1.423(6) . ?
C11 C12 1.372(6) . ?
C12 C13 1.403(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O2 Cu1 N1 93.06(13) . . ?
O2 Cu1 O1 174.19(12) . . ?
N1 Cu1 O1 81.17(13) . . ?
O2 Cu1 N3 92.38(14) . . ?
N1 Cu1 N3 174.39(16) . . ?
O1 Cu1 N3 93.41(13) . . ?
C8 N1 N2 118.3(3) . . ?
C8 N1 Cu1 127.1(3) . . ?
N2 N1 Cu1 114.5(3) . . ?
C1 N2 N1 109.5(3) . . ?
C16 N3 C20 117.4(4) . . ?
C16 N3 Cu1 120.9(3) . . ?
C20 N3 Cu1 121.6(3) . . ?
C1 O1 Cu1 111.5(3) . . ?
C10 O2 Cu1 127.3(3) . . ?
C5 O3 H3O 112(4) . . ?
C11 O4 C15 116.9(4) . . ?
O1 C1 N2 122.7(4) . . ?
O1 C1 C2 117.0(4) . . ?
N2 C1 C2 120.3(4) . . ?
C7 C2 C3 117.8(4) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 122.3(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O3 C5 C4 122.2(4) . . ?
O3 C5 C6 119.0(4) . . ?
C4 C5 C6 118.8(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
N1 C8 C9 124.9(4) . . ?
N1 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C14 C9 C8 118.1(4) . . ?
C14 C9 C10 119.8(4) . . ?
C8 C9 C10 122.1(4) . . ?
O2 C10 C11 118.1(4) . . ?
O2 C10 C9 125.1(4) . . ?
C11 C10 C9 116.7(4) . . ?
C12 C11 O4 123.9(4) . . ?
C12 C11 C10 121.5(4) . . ?
O4 C11 C10 114.6(4) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
N3 C16 C17 123.5(4) . . ?
N3 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N3 C20 C19 122.3(5) . . ?
N3 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C8 N1 N2 C1 -175.8(4) . . . . ?
Cu1 N1 N2 C1 4.5(4) . . . . ?
N1 Cu1 O2 C10 6.9(4) . . . . ?
N3 Cu1 O2 C10 -174.5(4) . . . . ?
Cu1 O1 C1 N2 -5.8(5) . . . . ?
Cu1 O1 C1 C2 174.3(3) . . . . ?
N1 N2 C1 O1 1.0(5) . . . . ?
N1 N2 C1 C2 -179.1(3) . . . . ?
O1 C1 C2 C7 -1.6(6) . . . . ?
N2 C1 C2 C7 178.5(4) . . . . ?
O1 C1 C2 C3 177.2(4) . . . . ?
N2 C1 C2 C3 -2.7(6) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 180.0(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 O3 179.5(4) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
O3 C5 C6 C7 179.7(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C2 0.4(8) . . . . ?
C3 C2 C7 C6 0.3(7) . . . . ?
C1 C2 C7 C6 179.2(4) . . . . ?
N2 N1 C8 C9 -177.8(4) . . . . ?
Cu1 N1 C8 C9 2.0(6) . . . . ?
N1 C8 C9 C14 -180.0(4) . . . . ?
N1 C8 C9 C10 1.2(7) . . . . ?
Cu1 O2 C10 C11 175.0(3) . . . . ?
Cu1 O2 C10 C9 -6.1(6) . . . . ?
C14 C9 C10 O2 -177.9(4) . . . . ?
C8 C9 C10 O2 0.9(7) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C15 O4 C11 C12 12.0(6) . . . . ?
C15 O4 C11 C10 -169.2(4) . . . . ?
O2 C10 C11 C12 177.2(4) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
O2 C10 C11 O4 -1.7(6) . . . . ?
C9 C10 C11 O4 179.3(4) . . . . ?
O4 C11 C12 C13 179.4(4) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C12 C13 C14 C9 -2.2(7) . . . . ?
C8 C9 C14 C13 -177.9(4) . . . . ?
C10 C9 C14 C13 1.0(7) . . . . ?
C20 N3 C16 C17 -1.2(7) . . . . ?
Cu1 N3 C16 C17 -179.6(4) . . . . ?
N3 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C16 N3 C20 C19 1.1(6) . . . . ?
Cu1 N3 C20 C19 179.5(3) . . . . ?
C18 C19 C20 N3 -1.2(7) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1470528'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cu2 N4 O8'
_chemical_formula_weight         695.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   12.4740(4)
_cell_length_b                   25.8954(8)
_cell_length_c                   8.5646(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2766.53(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4047
_cell_measurement_theta_min      3.5403
_cell_measurement_theta_max      75.5546

_exptl_crystal_description       stick
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20.
Empirical absorption correction using spherical 
harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Nova (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7903
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.933
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2634
_reflns_number_gt                2237
_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.
 
;

_computing_data_collection       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0683P)²+0.9371P] 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         2634
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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 0.54705(3) 0.05057(2) 0.05199(4) 0.04600(17) Uani 1 1 d . . . . .
N1 N 0.5113(2) 0.12105(8) 0.0151(3) 0.0456(5) Uani 1 1 d . . . . .
N2 N 0.5770(2) 0.15657(8) 0.0921(3) 0.0494(5) Uani 1 1 d . . . . .
O1 O 0.65291(17) 0.08195(7) 0.1837(2) 0.0561(5) Uani 1 1 d . . . . .
O2 O 0.43545(15) 0.02418(7) -0.0849(2) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.95500(19) 0.24024(9) 0.5285(3) 0.0702(7) Uani 1 1 d D . . . .
H3O H 0.935(3) 0.2685(10) 0.554(4) 0.084 Uiso 1 1 d D U . . .
O4 O 0.1402(2) 0.03392(10) -0.4425(3) 0.0758(7) Uani 1 1 d . . . . .
C1 C 0.6476(2) 0.13192(10) 0.1767(3) 0.0486(6) Uani 1 1 d . . . . .
C2 C 0.7263(2) 0.16212(10) 0.2677(3) 0.0499(6) Uani 1 1 d . . . . .
C3 C 0.8265(3) 0.14129(11) 0.2985(4) 0.0612(8) Uani 1 1 d . . . . .
H3 H 0.8433 0.1088 0.2590 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9019(3) 0.16735(12) 0.3859(4) 0.0646(8) Uani 1 1 d . . . . .
H4 H 0.9684 0.1525 0.4054 0.078 Uiso 1 1 calc R U . . .
C5 C 0.8774(3) 0.21626(11) 0.4449(3) 0.0551(7) Uani 1 1 d . . . . .
C6 C 0.7773(3) 0.23738(9) 0.4172(3) 0.0528(6) Uani 1 1 d . . . . .
H6 H 0.7602 0.2695 0.4588 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7023(2) 0.21118(10) 0.3280(3) 0.0512(6) Uani 1 1 d . . . . .
H7 H 0.6360 0.2261 0.3080 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4361(2) 0.13880(10) -0.0704(3) 0.0471(6) Uani 1 1 d . . . . .
H8 H 0.4285 0.1745 -0.0765 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3624(2) 0.10744(10) -0.1583(3) 0.0479(6) Uani 1 1 d . . . . .
C10 C 0.3645(2) 0.05255(9) -0.1678(3) 0.0448(5) Uani 1 1 d . . . . .
C11 C 0.2910(2) 0.02787(11) -0.2655(3) 0.0541(6) Uani 1 1 d . . . . .
H11 H 0.2936 -0.0079 -0.2760 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2141(2) 0.05560(11) -0.3474(4) 0.0578(7) Uani 1 1 d . . . . .
C13 C 0.2093(3) 0.10950(12) -0.3353(4) 0.0647(8) Uani 1 1 d . . . . .
H13 H 0.1575 0.1282 -0.3892 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2822(2) 0.13383(11) -0.2431(3) 0.0582(7) Uani 1 1 d . . . . .
H14 H 0.2792 0.1696 -0.2354 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1277(3) -0.02098(14) -0.4343(5) 0.0763(10) Uani 1 1 d . . . . .
H15A H 0.1949 -0.0374 -0.4570 0.114 Uiso 1 1 calc R U . . .
H15B H 0.0750 -0.0319 -0.5092 0.114 Uiso 1 1 calc R U . . .
H15C H 0.1047 -0.0305 -0.3313 0.114 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
Cu1 N1 1.905(2) . ?
Cu1 O1 1.9175(19) . ?
Cu1 O2 1.9439(18) . ?
Cu1 O2 1.9682(18) 5_655 ?
Cu1 Cu1 3.0052(7) 5_655 ?
N1 C8 1.275(4) . ?
N1 N2 1.397(3) . ?
N2 C1 1.306(4) . ?
O1 C1 1.297(3) . ?
O2 C10 1.352(3) . ?
O2 Cu1 1.9683(18) 5_655 ?
O3 C5 1.354(4) . ?
O3 H3O 0.802(19) . ?
O4 C12 1.352(4) . ?
O4 C15 1.432(4) . ?
C1 C2 1.478(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.404(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.440(4) . ?
C8 H8 0.9300 . ?
C9 C14 1.412(4) . ?
C9 C10 1.424(3) . ?
C10 C11 1.396(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(4) . ?
C13 C14 1.360(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
N1 Cu1 O1 81.54(9) . . ?
N1 Cu1 O2 93.96(9) . . ?
O1 Cu1 O2 175.49(8) . . ?
N1 Cu1 O2 172.66(9) . 5_655 ?
O1 Cu1 O2 104.85(8) . 5_655 ?
O2 Cu1 O2 79.62(8) . 5_655 ?
N1 Cu1 Cu1 133.97(8) . 5_655 ?
O1 Cu1 Cu1 144.36(6) . 5_655 ?
O2 Cu1 Cu1 40.11(5) . 5_655 ?
O2 Cu1 Cu1 39.52(5) 5_655 5_655 ?
C8 N1 N2 117.7(2) . . ?
C8 N1 Cu1 127.79(18) . . ?
N2 N1 Cu1 114.50(18) . . ?
C1 N2 N1 109.6(2) . . ?
C1 O1 Cu1 111.10(18) . . ?
C10 O2 Cu1 126.49(15) . . ?
C10 O2 Cu1 133.01(16) . 5_655 ?
Cu1 O2 Cu1 100.38(8) . 5_655 ?
C5 O3 H3O 110(3) . . ?
C12 O4 C15 117.2(3) . . ?
O1 C1 N2 123.2(2) . . ?
O1 C1 C2 118.0(3) . . ?
N2 C1 C2 118.8(2) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 122.1(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O3 C5 C6 123.7(3) . . ?
O3 C5 C4 116.8(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N1 C8 C9 124.5(2) . . ?
N1 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 C8 116.6(2) . . ?
C10 C9 C8 125.5(2) . . ?
O2 C10 C11 119.7(2) . . ?
O2 C10 C9 121.6(2) . . ?
C11 C10 C9 118.6(2) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
O4 C12 C11 124.1(3) . . ?
O4 C12 C13 115.4(3) . . ?
C11 C12 C13 120.5(3) . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C9 123.2(3) . . ?
C13 C14 H14 118.4 . . ?
C9 C14 H14 118.4 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C8 N1 N2 C1 178.6(2) . . . . ?
Cu1 N1 N2 C1 -1.7(3) . . . . ?
Cu1 O1 C1 N2 1.2(3) . . . . ?
Cu1 O1 C1 C2 -178.02(18) . . . . ?
N1 N2 C1 O1 0.3(4) . . . . ?
N1 N2 C1 C2 179.6(2) . . . . ?
O1 C1 C2 C3 28.5(4) . . . . ?
N2 C1 C2 C3 -150.7(3) . . . . ?
O1 C1 C2 C7 -149.9(3) . . . . ?
N2 C1 C2 C7 30.8(4) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 O3 -179.3(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
O3 C5 C6 C7 178.7(3) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C5 C6 C7 C2 1.6(4) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C1 C2 C7 C6 177.8(2) . . . . ?
N2 N1 C8 C9 179.4(2) . . . . ?
Cu1 N1 C8 C9 -0.3(4) . . . . ?
N1 C8 C9 C14 178.2(3) . . . . ?
N1 C8 C9 C10 -2.5(4) . . . . ?
Cu1 O2 C10 C11 177.85(19) . . . . ?
Cu1 O2 C10 C11 -7.0(4) 5_655 . . . ?
Cu1 O2 C10 C9 -2.2(3) . . . . ?
Cu1 O2 C10 C9 172.89(18) 5_655 . . . ?
C14 C9 C10 O2 -177.0(2) . . . . ?
C8 C9 C10 O2 3.8(4) . . . . ?
C14 C9 C10 C11 2.9(4) . . . . ?
C8 C9 C10 C11 -176.3(3) . . . . ?
O2 C10 C11 C12 177.3(3) . . . . ?
C9 C10 C11 C12 -2.6(4) . . . . ?
C15 O4 C12 C11 12.5(5) . . . . ?
C15 O4 C12 C13 -167.7(3) . . . . ?
C10 C11 C12 O4 -179.4(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
O4 C12 C13 C14 -179.2(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C10 C9 C14 C13 -1.6(4) . . . . ?
C8 C9 C14 C13 177.7(3) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_3MeOH
_database_code_depnum_ccdc_archive 'CCDC 1470529'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cu2 N4 O10'
_chemical_formula_weight         759.69

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.1772(5)
_cell_length_b                   26.5801(15)
_cell_length_c                   8.2529(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.208(6)
_cell_angle_gamma                90
_cell_volume                     1561.97(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      4.0857
_cell_measurement_theta_max      28.5209

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.428
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction using 
spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20430
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.094
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3385
_reflns_number_gt                3003
_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.
 
;

_computing_data_collection       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0331P)²+0.7422P] 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         3385
_refine_ls_number_parameters     225
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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 0.42625(3) 0.05145(2) 0.53910(3) 0.02650(9) Uani 1 1 d . . . . .
N1 N 0.1840(2) 0.08191(6) 0.4922(2) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.1658(2) 0.12820(6) 0.5684(2) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.4696(2) 0.11080(5) 0.67693(18) 0.0335(3) Uani 1 1 d . . . . .
O2 O 0.35394(18) -0.00750(5) 0.40352(17) 0.0286(3) Uani 1 1 d . . . . .
O5 O 0.5650(2) 0.10469(7) 0.3349(2) 0.0461(4) Uani 1 1 d D . . . .
H5O H 0.620(4) 0.1261(9) 0.391(3) 0.055 Uiso 1 1 d D U . . .
O4 O -0.0341(2) -0.10656(6) 0.01084(19) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.3360(2) 0.32426(5) 0.9948(2) 0.0376(4) Uani 1 1 d D . . . .
H3O H 0.445(2) 0.3341(10) 1.015(3) 0.045 Uiso 1 1 d D U . . .
C1 C 0.3225(3) 0.13954(7) 0.6612(2) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.3295(3) 0.18764(7) 0.7509(2) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.4978(3) 0.21373(8) 0.7866(3) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.6075 0.2003 0.7552 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5042(3) 0.25931(8) 0.8682(3) 0.0328(5) Uani 1 1 d . . . . .
H4 H 0.6175 0.2764 0.8908 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3409(3) 0.27946(7) 0.9162(2) 0.0288(4) Uani 1 1 d . . . . .
C6 C 0.1726(3) 0.25347(8) 0.8827(3) 0.0351(5) Uani 1 1 d . . . . .
H6 H 0.0634 0.2666 0.9160 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1670(3) 0.20833(8) 0.8002(3) 0.0334(5) Uani 1 1 d . . . . .
H7 H 0.0533 0.1914 0.7770 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0395(3) 0.06426(7) 0.4036(2) 0.0264(4) Uani 1 1 d . . . . .
H8 H -0.0711 0.0827 0.3979 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0350(3) 0.01832(7) 0.3129(2) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.1879(3) -0.01532(7) 0.3106(2) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.1654(3) -0.05739(7) 0.2096(2) 0.0285(4) Uani 1 1 d . . . . .
H11 H 0.2655 -0.0794 0.2058 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0037(3) -0.06686(8) 0.1150(2) 0.0296(4) Uani 1 1 d . . . . .
C13 C -0.1582(3) -0.03536(8) 0.1213(2) 0.0320(5) Uani 1 1 d . . . . .
H13 H -0.2732 -0.0426 0.0608 0.038 Uiso 1 1 calc R U . . .
C14 C -0.1364(3) 0.00634(8) 0.2184(2) 0.0289(4) Uani 1 1 d . . . . .
H14 H -0.2386 0.0276 0.2223 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1235(4) -0.13535(10) -0.0226(3) 0.0479(6) Uani 1 1 d . . . . .
H15A H 0.1795 -0.1514 0.0759 0.072 Uiso 1 1 calc R U . . .
H15B H 0.2139 -0.1136 -0.0632 0.072 Uiso 1 1 calc R U . . .
H15C H 0.0836 -0.1605 -0.1030 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4384(4) 0.12970(13) 0.2159(4) 0.0643(8) Uani 1 1 d . . . . .
H16A H 0.3478 0.1480 0.2688 0.096 Uiso 1 1 calc R U . . .
H16B H 0.3750 0.1054 0.1425 0.096 Uiso 1 1 calc R U . . .
H16C H 0.5067 0.1527 0.1556 0.096 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
Cu1 N1 1.9127(16) . ?
Cu1 O1 1.9469(14) . ?
Cu1 O2 1.9574(13) . ?
Cu1 O2 1.9724(13) 3_656 ?
Cu1 Cu1 3.0316(5) 3_656 ?
N1 C8 1.281(2) . ?
N1 N2 1.395(2) . ?
N2 C1 1.314(2) . ?
O1 C1 1.296(2) . ?
O2 C10 1.350(2) . ?
O2 Cu1 1.9724(13) 3_656 ?
O5 C16 1.417(3) . ?
O5 H5O 0.802(17) . ?
O4 C12 1.361(2) . ?
O4 C15 1.421(3) . ?
O3 C5 1.359(2) . ?
O3 H3O 0.820(16) . ?
C1 C2 1.475(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.431(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.408(3) . ?
C9 C10 1.417(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(3) . ?
C13 C14 1.365(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N1 Cu1 O1 81.37(6) . . ?
N1 Cu1 O2 93.10(6) . . ?
O1 Cu1 O2 173.81(6) . . ?
N1 Cu1 O2 168.11(6) . 3_656 ?
O1 Cu1 O2 105.98(5) . 3_656 ?
O2 Cu1 O2 79.03(6) . 3_656 ?
N1 Cu1 Cu1 132.19(5) . 3_656 ?
O1 Cu1 Cu1 145.18(4) . 3_656 ?
O2 Cu1 Cu1 39.70(4) . 3_656 ?
O2 Cu1 Cu1 39.33(4) 3_656 3_656 ?
C8 N1 N2 117.74(16) . . ?
C8 N1 Cu1 127.65(14) . . ?
N2 N1 Cu1 114.59(11) . . ?
C1 N2 N1 110.07(15) . . ?
C1 O1 Cu1 110.50(12) . . ?
C10 O2 Cu1 126.86(12) . . ?
C10 O2 Cu1 131.90(12) . 3_656 ?
Cu1 O2 Cu1 100.97(6) . 3_656 ?
C16 O5 H5O 107(2) . . ?
C12 O4 C15 118.15(17) . . ?
C5 O3 H3O 107.0(19) . . ?
O1 C1 N2 123.39(17) . . ?
O1 C1 C2 118.95(17) . . ?
N2 C1 C2 117.66(17) . . ?
C3 C2 C7 118.49(18) . . ?
C3 C2 C1 120.80(18) . . ?
C7 C2 C1 120.71(18) . . ?
C4 C3 C2 120.93(19) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.88(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O3 C5 C6 117.19(18) . . ?
O3 C5 C4 123.16(18) . . ?
C6 C5 C4 119.65(18) . . ?
C7 C6 C5 120.15(19) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.90(19) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C9 125.11(18) . . ?
N1 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C14 C9 C10 118.32(18) . . ?
C14 C9 C8 116.35(17) . . ?
C10 C9 C8 125.33(17) . . ?
O2 C10 C11 119.44(17) . . ?
O2 C10 C9 121.69(17) . . ?
C11 C10 C9 118.87(17) . . ?
C12 C11 C10 120.82(18) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O4 C12 C11 123.91(19) . . ?
O4 C12 C13 115.06(17) . . ?
C11 C12 C13 121.02(18) . . ?
C14 C13 C12 118.42(18) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C9 122.44(19) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C8 N1 N2 C1 176.52(18) . . . . ?
Cu1 N1 N2 C1 -2.0(2) . . . . ?
Cu1 O1 C1 N2 2.2(2) . . . . ?
Cu1 O1 C1 C2 -177.63(14) . . . . ?
N1 N2 C1 O1 -0.2(3) . . . . ?
N1 N2 C1 C2 179.61(16) . . . . ?
O1 C1 C2 C3 30.2(3) . . . . ?
N2 C1 C2 C3 -149.7(2) . . . . ?
O1 C1 C2 C7 -150.7(2) . . . . ?
N2 C1 C2 C7 29.5(3) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 178.79(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 O3 -179.2(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
O3 C5 C6 C7 178.6(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C1 C2 C7 C6 -179.37(19) . . . . ?
N2 N1 C8 C9 177.88(17) . . . . ?
Cu1 N1 C8 C9 -3.9(3) . . . . ?
N1 C8 C9 C14 -177.88(19) . . . . ?
N1 C8 C9 C10 1.9(3) . . . . ?
Cu1 O2 C10 C11 174.12(14) . . . . ?
Cu1 O2 C10 C11 -13.2(3) 3_656 . . . ?
Cu1 O2 C10 C9 -5.8(3) . . . . ?
Cu1 O2 C10 C9 166.90(14) 3_656 . . . ?
C14 C9 C10 O2 -177.05(18) . . . . ?
C8 C9 C10 O2 3.2(3) . . . . ?
C14 C9 C10 C11 3.0(3) . . . . ?
C8 C9 C10 C11 -176.69(18) . . . . ?
O2 C10 C11 C12 178.97(18) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C15 O4 C12 C11 -10.4(3) . . . . ?
C15 O4 C12 C13 169.7(2) . . . . ?
C10 C11 C12 O4 178.41(19) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
O4 C12 C13 C14 -177.56(19) . . . . ?
C11 C12 C13 C14 2.6(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C10 C9 C14 C13 -2.2(3) . . . . ?
C8 C9 C14 C13 177.51(19) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050

