# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1494028'
_audit_update_record             
;
2016-07-16 deposited with the CCDC.
2017-03-27 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            'C28 H42.50 Cu2 N5 O19'
_chemical_formula_weight         880.25

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9872(3)
_cell_length_b                   13.4223(5)
_cell_length_c                   17.0038(7)
_cell_angle_alpha                75.041(2)
_cell_angle_beta                 89.602(2)
_cell_angle_gamma                83.830(2)
_cell_volume                     1750.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7134
_cell_measurement_theta_min      1.240
_cell_measurement_theta_max      29.442

_exptl_crystal_description       block
_exptl_crystal_colour            blue


_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             911
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.925

_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)


_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36523
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.240
_diffrn_reflns_theta_max         29.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9591
_reflns_number_gt                7134
_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       'BRUKER SMART (Bruker, 2005)'
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+10.8699P] 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         9591
_refine_ls_number_parameters     502
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C22 C 0.7778(6) 0.4205(6) 0.0712(3) 0.0431(11) Uani 1 1 d . U . . .
O8 O 0.4602(5) 0.6451(3) 0.23243(19) 0.0330(8) Uani 1 1 d . . . . .
C17 C 0.5042(8) 0.5732(6) 0.1182(3) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.5871 0.5995 0.0766 0.069 Uiso 1 1 calc R U . . .
H37B H 0.4103 0.5534 0.0898 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4422(12) 0.6528(4) 0.1494(4) 0.0647(17) Uani 1 1 d . . . . .
H36A H 0.3202 0.6668 0.1358 0.078 Uiso 1 1 calc R U . . .
H36B H 0.4946 0.7149 0.1198 0.078 Uiso 1 1 calc R U . . .
N5 N 0.7542(5) 0.7417(3) -0.0705(2) 0.0262(8) Uani 1 1 d . . . . .
O17 O 0.6090(5) 0.7302(3) -0.0475(2) 0.0343(8) Uani 1 1 d . . . . .
O16 O 0.8668(5) 0.7475(3) -0.0209(2) 0.0386(9) Uani 1 1 d . . . . .
O18 O 0.7932(6) 0.7481(3) -0.1426(2) 0.0502(12) Uani 1 1 d . . . . .
O1W O 0.5040(5) 0.2376(3) 0.4302(3) 0.0468(11) Uani 1 1 d . . . . .
O2W O 0.1774(5) 0.7119(3) 0.2876(3) 0.0474(11) Uani 1 1 d . . . . .
O13 O 0.7547(7) 0.4735(5) 0.0061(4) 0.0215(12) Uani 0.5 1 d . . P A 1
O12 O 0.9467(8) 0.4375(5) 0.0354(4) 0.0260(13) Uani 0.5 1 d . . P A 2
H88 H 1.0214 0.3986 0.0667 0.039 Uiso 0.5 1 calc R U P A 2
H2O H 0.888(5) 0.359(5) 0.326(3) 0.046(18) Uiso 1 1 d D . . . .
H4W H 0.448(9) 0.353(3) 0.360(3) 0.055 Uiso 1 1 d D U . . .
H1O H 0.691(14) 1.072(8) 0.3110(16) 0.12(4) Uiso 1 1 d D . . . .
H3W H 0.914(9) 0.544(7) 0.262(4) 0.10(3) Uiso 1 1 d D . . . .
Cu1 Cu 0.61691(6) 0.50538(4) 0.28436(3) 0.01529(12) Uani 1 1 d . . . . .
O15 O 0.9393(4) 0.4788(2) 0.66267(17) 0.0200(6) Uani 1 1 d . . . . .
N4 N 0.6691(4) 0.5295(2) 0.39030(19) 0.0141(6) Uani 1 1 d . . . . .
O11 O 0.7955(4) 0.3578(3) 0.2977(2) 0.0286(7) Uani 1 1 d D . . . .
O9 O 0.8338(4) 0.5743(2) 0.2243(2) 0.0268(7) Uani 1 1 d D . . . .
O14 O 0.9414(4) 0.6489(2) 0.6082(2) 0.0277(7) Uani 1 1 d . . . . .
O10 O 0.4231(4) 0.4120(3) 0.3218(2) 0.0273(7) Uani 1 1 d D . . . .
N3 N 0.5866(4) 0.4772(3) 0.1757(2) 0.0258(8) Uani 1 1 d . . . . .
C24 C 0.7561(5) 0.4585(3) 0.5292(2) 0.0178(7) Uani 1 1 d . . . . .
H43 H 0.7672 0.4008 0.5757 0.021 Uiso 1 1 calc R U . . .
C28 C 0.9028(6) 0.5619(6) 0.6077(3) 0.0431(11) Uani 1 1 d . . . . .
C25 C 0.8088(4) 0.5520(3) 0.5330(2) 0.0148(7) Uani 1 1 d . . . . .
C26 C 0.7829(5) 0.6353(3) 0.4650(2) 0.0200(8) Uani 1 1 d . . . . .
H41 H 0.8121 0.7015 0.4666 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7659(5) 0.4473(4) 0.1537(3) 0.0234(9) Uani 1 1 d . . . . .
C23 C 0.6870(5) 0.4499(3) 0.4571(2) 0.0179(7) Uani 1 1 d . . . . .
H44 H 0.6512 0.3854 0.4549 0.021 Uiso 1 1 calc R U . . .
C27 C 0.7139(5) 0.6213(3) 0.3943(2) 0.0192(8) Uani 1 1 d . . . . .
H40 H 0.6982 0.6785 0.3476 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8413(12) 0.3508(4) 0.2187(4) 0.0647(17) Uani 1 1 d . . . . .
H30A H 0.8007 0.2881 0.2084 0.078 Uiso 1 1 calc R U . . .
H30B H 0.9656 0.3439 0.2151 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8671(6) 0.5370(4) 0.1539(3) 0.0290(10) Uani 1 1 d . . . . .
H32A H 0.9888 0.5136 0.1527 0.035 Uiso 1 1 calc R U . . .
H32B H 0.8379 0.5940 0.1044 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3466(6) 0.3967(4) 0.2506(3) 0.0298(10) Uani 1 1 d . . . . .
H34A H 0.2592 0.4551 0.2281 0.036 Uiso 1 1 calc R U . . .
H34B H 0.2916 0.3319 0.2652 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4788(6) 0.3899(6) 0.1868(4) 0.0460(16) Uani 1 1 d . . . . .
H33A H 0.5504 0.3228 0.2039 0.055 Uiso 1 1 calc R U . . .
H33B H 0.4225 0.3932 0.1343 0.055 Uiso 1 1 calc R U . . .
Cu2 Cu 0.87317(8) 0.98246(4) 0.22454(4) 0.03002(16) Uani 1 1 d . . . . .
O2 O 1.0042(4) 0.8743(2) 0.1895(2) 0.0283(7) Uani 1 1 d . . . . .
O5 O 0.3222(4) 0.9048(3) 0.1346(2) 0.0286(7) Uani 1 1 d . . . . .
H29 H 0.2233 0.8932 0.1482 0.043 Uiso 1 1 calc R U . . .
O4 O 0.7047(5) 1.0885(2) 0.2567(2) 0.0364(9) Uani 1 1 d D . . . .
O7 O 1.3120(5) 1.1024(3) 0.5338(2) 0.0421(10) Uani 1 1 d . . . . .
O6 O 1.2935(6) 0.9338(3) 0.5875(2) 0.0459(11) Uani 1 1 d . . . . .
C6 C 0.5267(6) 0.9855(3) 0.1992(3) 0.0247(9) Uani 1 1 d . . . . .
C8 C 0.3580(6) 0.9973(3) 0.1530(3) 0.0233(8) Uani 1 1 d . . . . .
H19A H 0.2663 1.0195 0.1863 0.028 Uiso 1 1 calc R U . . .
H19B H 0.3603 1.0525 0.1017 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6826(5) 0.9703(3) 0.1504(2) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.7263(7) 0.8629(4) 0.1394(3) 0.0330(11) Uani 1 1 d . . . . .
H1A H 0.6662 0.8557 0.0907 0.040 Uiso 1 1 calc R U . . .
H1B H 0.6913 0.8107 0.1875 0.040 Uiso 1 1 calc R U . . .
O1 O 0.6873(5) 0.8681(3) 0.3163(2) 0.0396(10) Uani 1 1 d . . . . .
H1 H 0.6837 0.8876 0.3595 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0743(6) 1.0838(3) 0.3189(3) 0.0285(10) Uani 1 1 d . . . . .
H205 H 1.0467 1.1437 0.2753 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5390(6) 1.0857(3) 0.2253(3) 0.0271(10) Uani 1 1 d . . . . .
H5A H 0.5121 1.1462 0.1780 0.033 Uiso 1 1 calc R U . . .
H5B H 0.4552 1.0906 0.2677 0.033 Uiso 1 1 calc R U . . .
N2 N 1.0326(6) 0.9920(3) 0.3120(3) 0.0328(10) Uani 1 1 d . . . . .
C12 C 1.1560(6) 1.0940(3) 0.3876(3) 0.0320(11) Uani 1 1 d . . . . .
H219 H 1.1840 1.1599 0.3909 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1963(7) 1.0065(4) 0.4514(3) 0.0347(12) Uani 1 1 d . . . . .
C2 C 0.9138(7) 0.8450(4) 0.1292(3) 0.0360(12) Uani 1 1 d . . . . .
H2A H 0.9465 0.7706 0.1328 0.043 Uiso 1 1 calc R U . . .
H2B H 0.9438 0.8856 0.0746 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6840(7) 1.0492(4) 0.0699(3) 0.0307(10) Uani 1 1 d . . . . .
H7A H 0.6951 1.0122 0.0264 0.037 Uiso 1 1 calc R U . . .
H7B H 0.5739 1.0925 0.0613 0.037 Uiso 1 1 calc R U . . .
C14 C 1.2760(7) 1.0149(4) 0.5304(3) 0.0384(13) Uani 1 1 d . . . . .
O3 O 0.9208(8) 1.1174(4) 0.1127(3) 0.100(3) Uani 1 1 d . . . . .
C9 C 1.0739(8) 0.9072(4) 0.3734(4) 0.0435(15) Uani 1 1 d . . . . .
H24 H 1.0460 0.8420 0.3684 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5256(8) 0.8940(4) 0.2759(3) 0.0382(13) Uani 1 1 d . . . . .
H4A H 0.4408 0.9125 0.3139 0.046 Uiso 1 1 calc R U . . .
H4B H 0.4927 0.8327 0.2601 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1560(8) 0.9118(4) 0.4439(4) 0.0439(16) Uani 1 1 d . . . . .
H23 H 1.1841 0.8507 0.4864 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8142(10) 1.1163(9) 0.0609(4) 0.097(4) Uani 1 1 d . . . . .
H8A H 0.8785 1.1061 0.0131 0.116 Uiso 1 1 calc R U . . .
H8B H 0.7560 1.1877 0.0444 0.116 Uiso 1 1 calc R U . . .
H37O H 0.4040 0.6975 0.2436 0.116 Uiso 1 1 d . U . . .
H5O H 0.9757 1.1700 0.0953 0.09(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C22 O13 1.155(8) . ?
C22 O12 1.492(7) . ?
C22 C20 1.535(6) . ?
O8 C18 1.395(7) . ?
O8 Cu1 2.125(4) . ?
C17 C18 1.357(8) . ?
C17 N3 1.491(7) . ?
N5 O17 1.234(5) . ?
N5 O18 1.246(5) . ?
N5 O16 1.259(5) . ?
Cu1 N4 1.966(3) . ?
Cu1 N3 2.001(3) . ?
Cu1 O10 2.089(4) . ?
Cu1 O9 2.176(3) . ?
Cu1 O11 2.275(3) . ?
O15 C28 1.264(7) . ?
N4 C27 1.338(5) . ?
N4 C23 1.340(5) . ?
O11 C21 1.414(7) . ?
O9 C19 1.426(6) . ?
O14 C28 1.243(7) . ?
O10 C15 1.431(5) . ?
N3 C16 1.500(7) . ?
N3 C20 1.516(5) . ?
C24 C25 1.382(5) . ?
C24 C23 1.385(5) . ?
C28 C25 1.522(6) . ?
C25 C26 1.384(5) . ?
C26 C27 1.389(6) . ?
C20 C19 1.521(7) . ?
C20 C21 1.538(7) . ?
C15 C16 1.522(7) . ?
Cu2 O2 1.915(4) . ?
Cu2 N2 2.002(4) . ?
Cu2 O4 2.029(4) . ?
Cu2 N1 2.029(3) . ?
Cu2 O3 2.324(4) . ?
O2 C2 1.417(5) . ?
O5 C8 1.415(5) . ?
O4 C5 1.439(6) . ?
O7 C14 1.254(6) . ?
O6 C14 1.254(6) . ?
C6 N1 1.516(7) . ?
C6 C5 1.534(6) . ?
C6 C8 1.537(6) . ?
C6 C7 1.543(6) . ?
N1 C3 1.501(6) . ?
N1 C1 1.506(6) . ?
C1 C2 1.507(8) . ?
O1 C7 1.433(6) . ?
C13 N2 1.344(6) . ?
C13 C12 1.386(6) . ?
N2 C9 1.343(6) . ?
C12 C11 1.388(7) . ?
C11 C10 1.381(6) . ?
C11 C14 1.525(6) . ?
C3 C4 1.429(8) . ?
O3 C4 1.233(7) . ?
C9 C10 1.389(7) . ?

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
O13 C22 C20 130.0(6) . . ?
O12 C22 C20 110.7(4) . . ?
C18 O8 Cu1 107.3(3) . . ?
C18 C17 N3 117.9(5) . . ?
C17 C18 O8 120.4(5) . . ?
O17 N5 O18 121.4(5) . . ?
O17 N5 O16 120.1(4) . . ?
O18 N5 O16 118.5(5) . . ?
N4 Cu1 N3 174.70(13) . . ?
N4 Cu1 O10 97.85(13) . . ?
N3 Cu1 O10 85.58(15) . . ?
N4 Cu1 O8 99.45(13) . . ?
N3 Cu1 O8 84.09(14) . . ?
O10 Cu1 O8 96.74(13) . . ?
N4 Cu1 O9 94.74(13) . . ?
N3 Cu1 O9 81.26(14) . . ?
O10 Cu1 O9 164.43(12) . . ?
O8 Cu1 O9 90.17(13) . . ?
N4 Cu1 O11 97.18(13) . . ?
N3 Cu1 O11 78.85(14) . . ?
O10 Cu1 O11 88.04(12) . . ?
O8 Cu1 O11 161.88(13) . . ?
O9 Cu1 O11 81.31(12) . . ?
C27 N4 C23 118.8(3) . . ?
C27 N4 Cu1 120.2(3) . . ?
C23 N4 Cu1 120.1(3) . . ?
C21 O11 Cu1 107.7(3) . . ?
C19 O9 Cu1 108.5(3) . . ?
C15 O10 Cu1 107.9(3) . . ?
C17 N3 C16 111.0(5) . . ?
C17 N3 C20 113.4(4) . . ?
C16 N3 C20 112.7(4) . . ?
C17 N3 Cu1 108.8(3) . . ?
C16 N3 Cu1 107.8(3) . . ?
C20 N3 Cu1 102.5(2) . . ?
C25 C24 C23 119.4(4) . . ?
O14 C28 O15 126.0(4) . . ?
O14 C28 C25 117.8(5) . . ?
O15 C28 C25 116.1(5) . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 C28 121.1(4) . . ?
C26 C25 C28 120.5(4) . . ?
C25 C26 C27 119.5(4) . . ?
N3 C20 C19 107.8(4) . . ?
N3 C20 C22 113.1(3) . . ?
C19 C20 C22 110.6(4) . . ?
N3 C20 C21 109.1(5) . . ?
C19 C20 C21 108.8(4) . . ?
C22 C20 C21 107.3(4) . . ?
N4 C23 C24 122.1(4) . . ?
N4 C27 C26 121.8(4) . . ?
O11 C21 C20 111.1(5) . . ?
O9 C19 C20 111.1(3) . . ?
O10 C15 C16 110.2(4) . . ?
N3 C16 C15 110.5(4) . . ?
O2 Cu2 N2 97.40(16) . . ?
O2 Cu2 O4 171.65(13) . . ?
N2 Cu2 O4 89.81(16) . . ?
O2 Cu2 N1 88.40(14) . . ?
N2 Cu2 N1 170.51(19) . . ?
O4 Cu2 N1 83.91(15) . . ?
O2 Cu2 O3 96.9(2) . . ?
N2 Cu2 O3 105.46(16) . . ?
O4 Cu2 O3 85.1(2) . . ?
N1 Cu2 O3 81.14(15) . . ?
C2 O2 Cu2 110.2(3) . . ?
C5 O4 Cu2 110.8(3) . . ?
N1 C6 C5 106.3(4) . . ?
N1 C6 C8 115.4(4) . . ?
C5 C6 C8 107.8(4) . . ?
N1 C6 C7 110.0(4) . . ?
C5 C6 C7 109.1(4) . . ?
C8 C6 C7 108.2(4) . . ?
O5 C8 C6 113.1(4) . . ?
C3 N1 C1 110.0(4) . . ?
C3 N1 C6 113.6(3) . . ?
C1 N1 C6 116.0(4) . . ?
C3 N1 Cu2 110.9(3) . . ?
C1 N1 Cu2 102.2(3) . . ?
C6 N1 Cu2 103.3(3) . . ?
N1 C1 C2 108.9(4) . . ?
N2 C13 C12 122.3(4) . . ?
O4 C5 C6 111.4(4) . . ?
C9 N2 C13 118.6(4) . . ?
C9 N2 Cu2 118.6(3) . . ?
C13 N2 Cu2 121.6(3) . . ?
C13 C12 C11 118.9(4) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 C14 120.2(4) . . ?
C12 C11 C14 120.8(4) . . ?
O2 C2 C1 111.5(4) . . ?
C4 C3 N1 115.5(4) . . ?
O7 C14 O6 125.7(5) . . ?
O7 C14 C11 117.7(5) . . ?
O6 C14 C11 116.5(4) . . ?
C4 O3 Cu2 105.4(4) . . ?
N2 C9 C10 122.1(4) . . ?
O1 C7 C6 111.7(4) . . ?
C11 C10 C9 119.1(4) . . ?
O3 C4 C3 126.9(6) . . ?

_refine_diff_density_max         2.891
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.141


_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1494029'
_audit_update_record             
;
2016-07-16 deposited with the CCDC.
2017-03-27 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            'C11 H25 Cu N5 O8'
_chemical_formula_weight         418.90

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6322(19)
_cell_length_b                   10.012(2)
_cell_length_c                   11.287(3)
_cell_angle_alpha                69.268(13)
_cell_angle_beta                 89.942(13)
_cell_angle_gamma                69.912(12)
_cell_volume                     848.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      35.583

_exptl_crystal_description       block
_exptl_crystal_colour            blue


_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.338
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.878

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.875

_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)


_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18717
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         35.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7633
_reflns_number_gt                6107
_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       'BRUKER SMART (Bruker, 2005)'
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.4520P] 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         7633
_refine_ls_number_parameters     251
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_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
C7 C 0.01219(19) 0.75544(18) 0.77608(15) 0.0110(2) Uani 1 1 d . . . . .
C8 C 0.32100(19) 1.14476(17) 0.72423(15) 0.0101(2) Uani 1 1 d . . . . .
C9 C 0.2529(2) 1.16692(18) 0.84353(15) 0.0123(3) Uani 1 1 d . . . . .
H9A H 0.3428 1.1104 0.9172 0.015 Uiso 1 1 calc R U . . .
H9B H 0.2125 1.2772 0.8299 0.015 Uiso 1 1 calc R U . . .
C11 C 0.1892(2) 1.24402(19) 0.60571(16) 0.0133(3) Uani 1 1 d . . . . .
H11A H 0.2365 1.2304 0.5290 0.016 Uiso 1 1 calc R U . . .
H11B H 0.0925 1.2112 0.6158 0.016 Uiso 1 1 calc R U . . .
C12 C -0.0919(2) 0.8976(2) 0.65990(16) 0.0148(3) Uani 1 1 d . . . . .
H12A H -0.0544 0.8823 0.5811 0.018 Uiso 1 1 calc R U . . .
H12B H -0.2098 0.9067 0.6589 0.018 Uiso 1 1 calc R U . . .
C13 C 0.4435(2) 0.7537(2) 0.68771(18) 0.0166(3) Uani 1 1 d . . . . .
H13A H 0.5135 0.7130 0.6297 0.020 Uiso 1 1 calc R U . . .
H13B H 0.5042 0.6959 0.7756 0.020 Uiso 1 1 calc R U . . .
C14 C -0.0500(2) 0.76176(19) 0.90092(16) 0.0136(3) Uani 1 1 d . . . . .
H14A H -0.1705 0.7802 0.8956 0.016 Uiso 1 1 calc R U . . .
H14B H 0.0099 0.6632 0.9725 0.016 Uiso 1 1 calc R U . . .
C17 C 0.4782(2) 1.18446(19) 0.70248(16) 0.0144(3) Uani 1 1 d . . . . .
H17A H 0.5064 1.1887 0.6165 0.017 Uiso 1 1 calc R U . . .
H17B H 0.4548 1.2875 0.7047 0.017 Uiso 1 1 calc R U . . .
C18 C 0.0053(2) 0.6127(2) 0.7593(2) 0.0176(3) Uani 1 1 d . . . . .
H18A H 0.0561 0.6019 0.6829 0.021 Uiso 1 1 calc R U . . .
H18B H 0.0675 0.5198 0.8351 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4178(2) 0.9225(2) 0.64973(18) 0.0173(3) Uani 1 1 d . . . . .
H19A H 0.5243 0.9365 0.6303 0.021 Uiso 1 1 calc R U . . .
H19B H 0.3358 0.9841 0.5713 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2812(2) 0.7266(3) 0.6828(2) 0.0213(4) Uani 1 1 d . . . . .
H20A H 0.2108 0.7985 0.6003 0.026 Uiso 1 1 calc R U . . .
H20B H 0.3057 0.6208 0.6870 0.026 Uiso 1 1 calc R U . . .
N1 N 0.18813(17) 0.74840(16) 0.78898(14) 0.0108(2) Uani 1 1 d . . . . .
N2 N 0.35835(17) 0.97840(16) 0.75140(13) 0.0112(2) Uani 1 1 d . . . . .
N3 N 0.3738(2) 0.77371(19) 1.03580(15) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.5042(2) 0.67305(18) 1.03768(16) 0.0198(3) Uani 1 1 d . . . . .
O1 O -0.02038(15) 0.88427(14) 0.92205(12) 0.0127(2) Uani 1 1 d D . . . .
O2 O -0.16464(18) 0.62987(18) 0.74464(18) 0.0265(3) Uani 1 1 d . . . . .
H2 H -0.1711 0.5437 0.7596 0.040 Uiso 1 1 calc R U . . .
O1W O -0.18129(17) 1.34403(16) 0.77735(14) 0.0200(3) Uani 1 1 d . . . . .
O3 O -0.08207(17) 1.03799(15) 0.65757(13) 0.0181(2) Uani 1 1 d . . . . .
H3 H -0.1525 1.0743 0.7003 0.027 Uiso 1 1 calc R U . . .
O2W O 0.3316(2) 0.5534(2) 0.47040(17) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.12020(15) 1.11224(13) 0.87048(11) 0.0116(2) Uani 1 1 d . . . . .
O5 O 0.61762(15) 1.07627(15) 0.79558(13) 0.0172(2) Uani 1 1 d . . . . .
H5 H 0.6256 1.1087 0.8536 0.026 Uiso 1 1 calc R U . . .
O6 O 0.13637(18) 1.40196(15) 0.58951(13) 0.0195(3) Uani 1 1 d D . . . .
Cu1 Cu 0.17048(2) 0.92609(2) 0.83891(2) 0.01020(6) Uani 1 1 d . . . . .
N5 N 0.6278(4) 0.5835(4) 1.0281(3) 0.0173(4) Uani 0.5 1 d . U P A 1
N5B N 0.5495(7) 0.5634(7) 1.1585(6) 0.0173(4) Uani 0.25 1 d . U P A 3
N5A N 0.6034(7) 0.6766(7) 0.9729(6) 0.0173(4) Uani 0.25 1 d . U P A 2
H1N H 0.229(3) 0.678(3) 0.852(3) 0.020(6) Uiso 1 1 d . . . . .
H1O H -0.049(4) 0.889(3) 0.997(2) 0.030(7) Uiso 1 1 d D . . . .
H2N H 0.440(3) 0.927(3) 0.812(3) 0.021(6) Uiso 1 1 d . . . . .
H6O H 0.196(7) 1.454(7) 0.541(6) 0.14(2) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 N1 1.501(2) . ?
C7 C14 1.522(2) . ?
C7 C18 1.527(2) . ?
C7 C12 1.534(2) . ?
C8 N2 1.497(2) . ?
C8 C9 1.526(2) . ?
C8 C11 1.535(2) . ?
C8 C17 1.537(2) . ?
C9 O4 1.420(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 O6 1.429(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.428(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C20 1.520(3) . ?
C13 C19 1.523(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1 1.432(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 O5 1.424(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.420(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N2 1.466(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N1 1.481(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N1 Cu1 2.0074(14) . ?
N1 H1N 0.77(3) . ?
N2 Cu1 2.0234(14) . ?
N2 H2N 0.86(3) . ?
N3 N4 1.220(2) . ?
N3 Cu1 2.4728(16) . ?
N4 N5A 1.127(7) . ?
N4 N5 1.169(3) . ?
N4 N5B 1.365(6) . ?
O1 Cu1 1.9907(12) . ?
O1 H1O 0.894(17) . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
O4 Cu1 1.9244(13) . ?
O5 H5 0.8400 . ?
O6 H6O 0.91(2) . ?

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 C7 C14 105.19(13) . . ?
N1 C7 C18 111.25(13) . . ?
C14 C7 C18 109.61(14) . . ?
N1 C7 C12 110.00(13) . . ?
C14 C7 C12 112.07(14) . . ?
C18 C7 C12 108.72(14) . . ?
N2 C8 C9 104.06(12) . . ?
N2 C8 C11 109.72(13) . . ?
C9 C8 C11 110.79(13) . . ?
N2 C8 C17 111.52(13) . . ?
C9 C8 C17 111.12(13) . . ?
C11 C8 C17 109.53(13) . . ?
O4 C9 C8 110.14(13) . . ?
O4 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O4 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O6 C11 C8 109.97(13) . . ?
O6 C11 H11A 109.7 . . ?
C8 C11 H11A 109.7 . . ?
O6 C11 H11B 109.7 . . ?
C8 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O3 C12 C7 114.26(13) . . ?
O3 C12 H12A 108.7 . . ?
C7 C12 H12A 108.7 . . ?
O3 C12 H12B 108.7 . . ?
C7 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C20 C13 C19 113.09(15) . . ?
C20 C13 H13A 109.0 . . ?
C19 C13 H13A 109.0 . . ?
C20 C13 H13B 109.0 . . ?
C19 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O1 C14 C7 108.00(13) . . ?
O1 C14 H14A 110.1 . . ?
C7 C14 H14A 110.1 . . ?
O1 C14 H14B 110.1 . . ?
C7 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C17 C8 112.78(13) . . ?
O5 C17 H17A 109.0 . . ?
C8 C17 H17A 109.0 . . ?
O5 C17 H17B 109.0 . . ?
C8 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O2 C18 C7 107.78(14) . . ?
O2 C18 H18A 110.2 . . ?
C7 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
C7 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N2 C19 C13 111.78(15) . . ?
N2 C19 H19A 109.3 . . ?
C13 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C13 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N1 C20 C13 112.14(15) . . ?
N1 C20 H20A 109.2 . . ?
C13 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
C13 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 N1 C7 115.16(13) . . ?
C20 N1 Cu1 119.89(11) . . ?
C7 N1 Cu1 104.13(9) . . ?
C20 N1 H1N 110(2) . . ?
C7 N1 H1N 103(2) . . ?
Cu1 N1 H1N 103(2) . . ?
C19 N2 C8 117.26(13) . . ?
C19 N2 Cu1 118.90(11) . . ?
C8 N2 Cu1 106.94(10) . . ?
C19 N2 H2N 103.7(19) . . ?
C8 N2 H2N 106.7(18) . . ?
Cu1 N2 H2N 101.3(18) . . ?
N4 N3 Cu1 121.17(13) . . ?
N5A N4 N3 130.3(3) . . ?
N5 N4 N3 174.1(2) . . ?
N3 N4 N5B 108.3(3) . . ?
C14 O1 Cu1 112.05(10) . . ?
C14 O1 H1O 111.5(19) . . ?
Cu1 O1 H1O 127.4(19) . . ?
C18 O2 H2 109.5 . . ?
C12 O3 H3 109.5 . . ?
C9 O4 Cu1 110.02(10) . . ?
C17 O5 H5 109.5 . . ?
C11 O6 H6O 115(4) . . ?
O4 Cu1 O1 92.36(5) . . ?
O4 Cu1 N1 171.06(5) . . ?
O1 Cu1 N1 83.63(5) . . ?
O4 Cu1 N2 85.65(5) . . ?
O1 Cu1 N2 177.52(5) . . ?
N1 Cu1 N2 98.14(6) . . ?
O4 Cu1 N3 92.28(6) . . ?
O1 Cu1 N3 94.60(6) . . ?
N1 Cu1 N3 96.00(6) . . ?
N2 Cu1 N3 86.96(6) . . ?

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
N2 C8 C9 O4 -52.85(16) . . . . ?
C11 C8 C9 O4 65.00(16) . . . . ?
C17 C8 C9 O4 -172.99(12) . . . . ?
N2 C8 C11 O6 172.10(13) . . . . ?
C9 C8 C11 O6 57.76(17) . . . . ?
C17 C8 C11 O6 -65.18(17) . . . . ?
N1 C7 C12 O3 -51.97(18) . . . . ?
C14 C7 C12 O3 64.67(18) . . . . ?
C18 C7 C12 O3 -174.01(14) . . . . ?
N1 C7 C14 O1 52.45(16) . . . . ?
C18 C7 C14 O1 172.14(13) . . . . ?
C12 C7 C14 O1 -67.06(17) . . . . ?
N2 C8 C17 O5 -45.90(19) . . . . ?
C9 C8 C17 O5 69.70(18) . . . . ?
C11 C8 C17 O5 -167.55(14) . . . . ?
N1 C7 C18 O2 -178.56(15) . . . . ?
C14 C7 C18 O2 65.54(19) . . . . ?
C12 C7 C18 O2 -57.28(19) . . . . ?
C20 C13 C19 N2 75.3(2) . . . . ?
C19 C13 C20 N1 -72.8(2) . . . . ?
C13 C20 N1 C7 168.07(15) . . . . ?
C13 C20 N1 Cu1 42.5(2) . . . . ?
C14 C7 N1 C20 174.48(15) . . . . ?
C18 C7 N1 C20 55.88(19) . . . . ?
C12 C7 N1 C20 -64.64(18) . . . . ?
C14 C7 N1 Cu1 -52.20(13) . . . . ?
C18 C7 N1 Cu1 -170.80(12) . . . . ?
C12 C7 N1 Cu1 68.67(13) . . . . ?
C13 C19 N2 C8 -177.45(13) . . . . ?
C13 C19 N2 Cu1 -46.24(18) . . . . ?
C9 C8 N2 C19 176.55(14) . . . . ?
C11 C8 N2 C19 57.96(18) . . . . ?
C17 C8 N2 C19 -63.58(18) . . . . ?
C9 C8 N2 Cu1 40.05(13) . . . . ?
C11 C8 N2 Cu1 -78.54(13) . . . . ?
C17 C8 N2 Cu1 159.92(11) . . . . ?
Cu1 N3 N4 N5A 52.3(5) . . . . ?
Cu1 N3 N4 N5B -150.2(3) . . . . ?
C7 C14 O1 Cu1 -26.86(15) . . . . ?
C8 C9 O4 Cu1 39.43(14) . . . . ?

_refine_diff_density_max         1.871
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.113


_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

