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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1471928'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Cu N4 O6, (C3 H7 N O)'
_chemical_formula_sum            'C32 H27 Cu N5 O7'
_chemical_formula_weight         657.12

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           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                   36.819(6)
_cell_length_b                   8.5131(15)
_cell_length_c                   22.168(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.341(5)
_cell_angle_gamma                90
_cell_volume                     5804.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5272
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61720
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_av_R_equivalents  0.1980
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         26.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5987
_reflns_number_gt                3332
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1828P)²+32.9749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5987
_refine_ls_number_parameters     361
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2825
_refine_ls_wR_factor_gt          0.2238
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.066 0.250 249 77 '2 dmf'
2 0.000 0.065 0.750 249 77 '2 dmf'
3 0.500 0.434 0.250 249 77 '2 dmf'
4 0.500 0.565 0.750 249 77 '2 dmf'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The Platon SQUEEZE procedure was applied to recover 308 electrons per
 unit cell in a void (total volume 996 A^3), that is, 38 electrons
 per formula unit. On the basis of microanalytical data, the void content
 may include 1 dmf molecule per unit cell, i.e., a total of 320 electrons
 not far from the values estimated by SQUEEZE.  
 PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;

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 0.16969(2) 0.56501(10) 0.34338(5) 0.0479(3) Uani 1 1 d . . . . .
O1 O -0.0186(2) 0.3256(14) 0.4128(5) 0.152(4) Uani 1 1 d . . . . .
O2 O 0.11654(16) 0.5135(7) 0.3356(3) 0.0685(15) Uani 1 1 d . . . . .
O3 O 0.16297(15) 0.4359(6) 0.4476(3) 0.0598(13) Uani 1 1 d . . . . .
O4 O 0.1355(2) 0.6747(8) 0.2311(3) 0.089(2) Uani 1 1 d . . . . .
N1 N 0.22952(16) 0.5966(6) 0.3762(3) 0.0408(12) Uani 1 1 d . . . . .
N2 N 0.18233(18) 0.3564(7) 0.3135(3) 0.0520(15) Uani 1 1 d . . . . .
N3 N 0.17973(16) 0.7812(7) 0.3887(3) 0.0464(13) Uani 1 1 d . . . . .
C29 C 0.0594(2) 0.3216(10) 0.4691(5) 0.067(2) Uani 1 1 d . . . . .
H29 H 0.0644 0.2778 0.5115 0.080 Uiso 1 1 calc R U . . .
C1 C 0.2502(2) 0.4848(7) 0.3633(4) 0.0417(15) Uani 1 1 d . . . . .
C2 C 0.2230(2) 0.3437(8) 0.3282(4) 0.0484(17) Uani 1 1 d . . . . .
C3 C 0.1540(3) 0.2378(10) 0.2786(5) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.1258 0.2473 0.2672 0.086 Uiso 1 1 calc R U . . .
C4 C 0.1658(3) 0.1042(9) 0.2595(5) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.1458 0.0235 0.2356 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2070(3) 0.0904(10) 0.2756(5) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.2154 -0.0005 0.2631 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2370(3) 0.2125(9) 0.3110(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.2653 0.2048 0.3224 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2917(2) 0.5102(8) 0.3805(4) 0.0449(15) Uani 1 1 d . . . . .
H7 H 0.3062 0.4314 0.3728 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3121(2) 0.6533(7) 0.4094(4) 0.0443(15) Uani 1 1 d . . . . .
C9 C 0.3550(2) 0.6868(8) 0.4230(4) 0.0523(18) Uani 1 1 d . . . . .
C10 C 0.3643(2) 0.8303(9) 0.4050(5) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.3435 0.9098 0.3860 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4046(3) 0.8552(10) 0.4153(6) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.4097 0.9470 0.3983 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4373(3) 0.7444(12) 0.4507(6) 0.083(3) Uani 1 1 d . U . . .
C13 C 0.4835(3) 0.7713(14) 0.4694(6) 0.093(3) Uani 1 1 d . . . . .
H13A H 0.4985 0.8457 0.5089 0.112 Uiso 1 1 calc R U . . .
H13B H 0.4996 0.6733 0.4844 0.112 Uiso 1 1 calc R U . . .
C14 C 0.4278(3) 0.6033(13) 0.4690(7) 0.100(3) Uani 1 1 d . U . . .
H14 H 0.4493 0.5270 0.4920 0.120 Uiso 1 1 calc R U . . .
C15 C 0.3871(3) 0.5741(11) 0.4535(6) 0.088(3) Uani 1 1 d . U . . .
H15 H 0.3808 0.4757 0.4639 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2897(2) 0.7669(7) 0.4232(4) 0.0428(15) Uani 1 1 d . . . . .
H16 H 0.3026 0.8630 0.4437 0.051 Uiso 1 1 calc R U . . .
C17 C 0.24841(19) 0.7340(7) 0.4059(3) 0.0387(14) Uani 1 1 d . . . . .
C18 C 0.21958(18) 0.8405(7) 0.4143(3) 0.0384(14) Uani 1 1 d . . . . .
C19 C 0.1509(2) 0.8698(9) 0.3924(4) 0.0532(18) Uani 1 1 d . . . . .
H19 H 0.1231 0.8304 0.3735 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1608(2) 1.0159(9) 0.4229(4) 0.0579(19) Uani 1 1 d . . . . .
H20 H 0.1402 1.0746 0.4248 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2019(2) 1.0745(8) 0.4509(4) 0.0576(18) Uani 1 1 d . . . . .
H21 H 0.2093 1.1735 0.4721 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2319(2) 0.9863(8) 0.4473(4) 0.0476(16) Uani 1 1 d . . . . .
H22 H 0.2600 1.0237 0.4667 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1262(2) 0.4582(8) 0.3970(4) 0.0516(18) Uani 1 1 d . . . . .
C24 C 0.0884(2) 0.4199(10) 0.4024(4) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.0473(4) 0.4579(17) 0.3464(7) 0.126(4) Uani 1 1 d . U . . .
H25 H 0.0430 0.5070 0.3055 0.151 Uiso 1 1 calc R U . . .
C26 C 0.0938(2) 0.3572(9) 0.4625(4) 0.0580(19) Uani 1 1 d . . . . .
H26 H 0.1219 0.3368 0.5014 0.070 Uiso 1 1 calc R U . . .
N4 N 0.1532(3) 0.7024(8) 0.1977(4) 0.0699(19) Uani 1 1 d . . . . .
O5 O 0.1897(3) 0.6747(15) 0.2242(5) 0.154(4) Uani 1 1 d . U . . .
O6 O 0.1345(3) 0.7586(13) 0.1401(5) 0.155(4) Uani 1 1 d . . . . .
C28 C 0.0194(3) 0.3512(16) 0.4139(6) 0.107(4) Uani 1 1 d . . . . .
C27 C 0.0121(4) 0.4227(19) 0.3512(8) 0.145(5) Uani 1 1 d . U . . .
H27 H -0.0161 0.4463 0.3131 0.174 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 1.922(5) . ?
Cu1 O2 1.918(4) . ?
Cu1 N3 2.031(6) . ?
Cu1 N2 2.037(6) . ?
Cu1 O4 2.282(6) . ?
O1 C13 1.298(12) 3_445 ?
O1 C28 1.402(9) . ?
O2 C23 1.292(9) . ?
O3 C23 1.208(9) . ?
O4 N4 1.250(9) . ?
N1 C17 1.335(8) . ?
N1 C1 1.344(8) . ?
N2 C3 1.348(9) . ?
N2 C2 1.350(8) . ?
N3 C18 1.347(7) . ?
N3 C19 1.341(8) . ?
C29 C28 1.324(13) . ?
C29 C26 1.386(9) . ?
C29 H29 0.9300 . ?
C1 C7 1.375(8) . ?
C1 C2 1.481(9) . ?
C2 C6 1.370(10) . ?
C3 C4 1.365(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.389(9) . ?
C7 H7 0.9300 . ?
C8 C16 1.409(8) . ?
C8 C9 1.465(8) . ?
C9 C15 1.377(11) . ?
C9 C10 1.385(9) . ?
C10 C11 1.388(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(13) . ?
C11 H11 0.9300 . ?
C12 C14 1.373(13) . ?
C12 C13 1.531(11) . ?
C13 O1 1.298(12) 3 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.366(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.483(8) . ?
C18 C22 1.385(9) . ?
C19 C20 1.366(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.495(8) . ?
C24 C26 1.345(11) . ?
C24 C25 1.368(14) . ?
C25 C27 1.391(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N4 O5 1.157(10) . ?
N4 O6 1.169(10) . ?
C28 C27 1.403(16) . ?
C27 H27 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 O2 165.1(2) . . ?
N1 Cu1 N3 80.0(2) . . ?
O2 Cu1 N3 98.7(2) . . ?
N1 Cu1 N2 80.0(2) . . ?
O2 Cu1 N2 100.1(2) . . ?
N3 Cu1 N2 159.9(2) . . ?
N1 Cu1 O4 100.8(2) . . ?
O2 Cu1 O4 94.1(2) . . ?
N3 Cu1 O4 90.6(2) . . ?
N2 Cu1 O4 95.2(2) . . ?
C13 O1 C28 120.6(9) 3_445 . ?
C23 O2 Cu1 108.2(4) . . ?
N4 O4 Cu1 124.6(6) . . ?
C17 N1 C1 121.5(5) . . ?
C17 N1 Cu1 119.2(4) . . ?
C1 N1 Cu1 119.1(4) . . ?
C3 N2 C2 118.9(6) . . ?
C3 N2 Cu1 126.7(5) . . ?
C2 N2 Cu1 114.3(4) . . ?
C18 N3 C19 118.6(6) . . ?
C18 N3 Cu1 114.1(4) . . ?
C19 N3 Cu1 127.3(5) . . ?
C28 C29 C26 118.6(8) . . ?
C28 C29 H29 120.7 . . ?
C26 C29 H29 120.7 . . ?
N1 C1 C7 120.2(6) . . ?
N1 C1 C2 112.8(5) . . ?
C7 C1 C2 127.0(6) . . ?
N2 C2 C6 122.4(6) . . ?
N2 C2 C1 113.7(6) . . ?
C6 C2 C1 123.9(6) . . ?
N2 C3 C4 121.7(8) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C2 C6 C5 117.3(7) . . ?
C2 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C1 C7 C8 120.1(6) . . ?
C1 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C16 118.0(5) . . ?
C7 C8 C9 120.9(6) . . ?
C16 C8 C9 121.1(6) . . ?
C15 C9 C10 118.4(6) . . ?
C15 C9 C8 120.1(6) . . ?
C10 C9 C8 121.4(6) . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C14 118.7(8) . . ?
C11 C12 C13 122.9(8) . . ?
C14 C12 C13 118.4(9) . . ?
O1 C13 C12 108.9(9) 3 . ?
O1 C13 H13A 109.9 3 . ?
C12 C13 H13A 109.9 . . ?
O1 C13 H13B 109.9 3 . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C12 120.5(10) . . ?
C15 C14 H14 119.7 . . ?
C12 C14 H14 119.7 . . ?
C9 C15 C14 121.5(9) . . ?
C9 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C8 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C8 C16 H16 120.4 . . ?
N1 C17 C16 120.8(5) . . ?
N1 C17 C18 112.5(5) . . ?
C16 C17 C18 126.7(6) . . ?
N3 C18 C22 121.5(5) . . ?
N3 C18 C17 114.0(5) . . ?
C22 C18 C17 124.4(5) . . ?
N3 C19 C20 122.5(6) . . ?
N3 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 118.9(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C18 118.7(6) . . ?
C21 C22 H22 120.6 . . ?
C18 C22 H22 120.6 . . ?
O3 C23 O2 123.7(6) . . ?
O3 C23 C24 120.5(7) . . ?
O2 C23 C24 115.8(7) . . ?
C26 C24 C25 118.6(7) . . ?
C26 C24 C23 122.0(7) . . ?
C25 C24 C23 119.3(8) . . ?
C27 C25 C24 119.6(11) . . ?
C27 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C26 C29 123.2(7) . . ?
C24 C26 H26 118.4 . . ?
C29 C26 H26 118.4 . . ?
O5 N4 O6 117.5(10) . . ?
O5 N4 O4 119.9(9) . . ?
O6 N4 O4 122.5(10) . . ?
C29 C28 O1 125.5(9) . . ?
C29 C28 C27 120.5(8) . . ?
O1 C28 C27 113.9(10) . . ?
C25 C27 C28 119.4(12) . . ?
C25 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?

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
C17 N1 C1 C7 -0.2(10) . . . . ?
Cu1 N1 C1 C7 174.3(5) . . . . ?
C17 N1 C1 C2 -178.3(6) . . . . ?
Cu1 N1 C1 C2 -3.8(7) . . . . ?
C3 N2 C2 C6 -2.2(11) . . . . ?
Cu1 N2 C2 C6 -179.1(6) . . . . ?
C3 N2 C2 C1 177.0(6) . . . . ?
Cu1 N2 C2 C1 0.1(7) . . . . ?
N1 C1 C2 N2 2.3(8) . . . . ?
C7 C1 C2 N2 -175.7(7) . . . . ?
N1 C1 C2 C6 -178.5(7) . . . . ?
C7 C1 C2 C6 3.5(11) . . . . ?
C2 N2 C3 C4 1.7(12) . . . . ?
Cu1 N2 C3 C4 178.2(6) . . . . ?
N2 C3 C4 C5 -0.4(14) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
N2 C2 C6 C5 1.3(11) . . . . ?
C1 C2 C6 C5 -177.8(7) . . . . ?
C4 C5 C6 C2 0.0(12) . . . . ?
N1 C1 C7 C8 -1.8(10) . . . . ?
C2 C1 C7 C8 176.0(6) . . . . ?
C1 C7 C8 C16 2.7(10) . . . . ?
C1 C7 C8 C9 -175.4(6) . . . . ?
C7 C8 C9 C15 -43.0(11) . . . . ?
C16 C8 C9 C15 139.0(9) . . . . ?
C7 C8 C9 C10 136.3(8) . . . . ?
C16 C8 C9 C10 -41.7(11) . . . . ?
C15 C9 C10 C11 2.5(13) . . . . ?
C8 C9 C10 C11 -176.8(8) . . . . ?
C9 C10 C11 C12 -7.1(14) . . . . ?
C10 C11 C12 C14 6.3(16) . . . . ?
C10 C11 C12 C13 -174.6(9) . . . . ?
C11 C12 C13 O1 -47.5(15) . . . 3 ?
C14 C12 C13 O1 131.6(12) . . . 3 ?
C11 C12 C14 C15 -1.0(18) . . . . ?
C13 C12 C14 C15 179.8(11) . . . . ?
C10 C9 C15 C14 2.8(16) . . . . ?
C8 C9 C15 C14 -177.9(10) . . . . ?
C12 C14 C15 C9 -3.6(18) . . . . ?
C7 C8 C16 C17 -1.7(10) . . . . ?
C9 C8 C16 C17 176.4(6) . . . . ?
C1 N1 C17 C16 1.2(10) . . . . ?
Cu1 N1 C17 C16 -173.2(5) . . . . ?
C1 N1 C17 C18 179.2(6) . . . . ?
Cu1 N1 C17 C18 4.8(7) . . . . ?
C8 C16 C17 N1 -0.2(10) . . . . ?
C8 C16 C17 C18 -177.9(6) . . . . ?
C19 N3 C18 C22 3.3(10) . . . . ?
Cu1 N3 C18 C22 -179.5(5) . . . . ?
C19 N3 C18 C17 -178.7(6) . . . . ?
Cu1 N3 C18 C17 -1.5(7) . . . . ?
N1 C17 C18 N3 -1.9(8) . . . . ?
C16 C17 C18 N3 175.9(6) . . . . ?
N1 C17 C18 C22 176.1(6) . . . . ?
C16 C17 C18 C22 -6.1(11) . . . . ?
C18 N3 C19 C20 -1.8(11) . . . . ?
Cu1 N3 C19 C20 -178.6(5) . . . . ?
N3 C19 C20 C21 0.1(12) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C18 1.1(11) . . . . ?
N3 C18 C22 C21 -2.9(10) . . . . ?
C17 C18 C22 C21 179.3(7) . . . . ?
Cu1 O2 C23 O3 -4.1(9) . . . . ?
Cu1 O2 C23 C24 176.6(5) . . . . ?
O3 C23 C24 C26 -1.3(12) . . . . ?
O2 C23 C24 C26 178.0(8) . . . . ?
O3 C23 C24 C25 174.8(10) . . . . ?
O2 C23 C24 C25 -5.9(13) . . . . ?
C26 C24 C25 C27 -4(2) . . . . ?
C23 C24 C25 C27 -180.0(12) . . . . ?
C25 C24 C26 C29 3.4(15) . . . . ?
C23 C24 C26 C29 179.6(8) . . . . ?
C28 C29 C26 C24 -0.3(15) . . . . ?
Cu1 O4 N4 O5 -1.4(13) . . . . ?
Cu1 O4 N4 O6 179.9(8) . . . . ?
C26 C29 C28 O1 -178.3(11) . . . . ?
C26 C29 C28 C27 -2.4(19) . . . . ?
C13 O1 C28 C29 1(2) 3_445 . . . ?
C13 O1 C28 C27 -174.8(13) 3_445 . . . ?
C24 C25 C27 C28 1(2) . . . . ?
C29 C28 C27 C25 2(2) . . . . ?
O1 C28 C27 C25 178.4(13) . . . . ?

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
C29 H29 O6 0.93 2.61 3.310(13) 132.8 6_566
C6 H6 O5 0.93 2.40 3.211(11) 145.7 4_545
C16 H16 O3 0.93 2.64 3.487(8) 151.1 7_566
C22 H22 O3 0.93 2.42 3.307(8) 159.6 7_566

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/6



