# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 1429033'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H18 Cu2 N2 O8'
_chemical_formula_sum            'C11 H18 Cu2 N2 O8'
_chemical_formula_weight         433.35

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      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   10.8365(15)
_cell_length_b                   10.8365(15)
_cell_length_c                   13.642(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1602.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    813
_cell_measurement_theta_min      3.3184
_cell_measurement_theta_max      32.6223

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22549
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         27.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1032
_reflns_number_gt                872
_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 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-32 (Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.0618P)²+10.6635P] 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         1032
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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 0.44309(7) 0.55691(7) 0.57223(7) 0.0256(3) Uani 1 2 d S T P . .
O1 O 0.6070(5) 0.5747(5) 0.6286(4) 0.0489(14) Uani 1 1 d . . . . .
O2 O 0.7042(4) 0.4791(5) 0.5068(4) 0.0419(12) Uani 1 1 d . . . . .
N1 N 0.3296(4) 0.6704(4) 0.6872(4) 0.0202(13) Uani 1 2 d S T P . .
C1 C 0.7029(6) 0.5404(7) 0.5857(5) 0.0372(15) Uani 1 1 d . . . . .
C2 C 0.8258(7) 0.5763(9) 0.6273(7) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.8204 0.6576 0.6551 0.090 Uiso 1 1 calc R U . . .
H2B H 0.8866 0.5759 0.5761 0.090 Uiso 1 1 calc R U . . .
H2C H 0.8491 0.5186 0.6773 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2500 0.7500 0.6259(8) 0.022(2) Uani 1 4 d S T P . .
H3A H 0.1988 0.6988 0.5841 0.026 Uiso 0.5 2 calc R U P . .
H3B H 0.3012 0.8012 0.5841 0.026 Uiso 0.5 2 calc R U P . .
C4 C 0.4070(7) 0.7500 0.7500 0.0212(15) Uani 1 2 d S T P . .
H4A H 0.4596 0.8010 0.7092 0.025 Uiso 0.5 1 calc R U P . .
H4B H 0.4596 0.6990 0.7908 0.025 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.945(5) 15_665 ?
Cu1 O1 1.945(5) . ?
Cu1 O2 1.965(5) 9_666 ?
Cu1 O2 1.965(5) 7_556 ?
Cu1 N1 2.343(6) . ?
Cu1 Cu1 2.6317(19) 9_666 ?
O1 C1 1.249(8) . ?
O2 C1 1.265(8) . ?
O2 Cu1 1.965(5) 9_666 ?
N1 C4 1.477(5) 11_567 ?
N1 C4 1.477(5) . ?
N1 C3 1.479(9) . ?
C1 C2 1.499(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.479(9) 2_565 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.477(5) 12_667 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 91.4(4) 15_665 . ?
O1 Cu1 O2 87.4(2) 15_665 9_666 ?
O1 Cu1 O2 168.0(2) . 9_666 ?
O1 Cu1 O2 168.0(2) 15_665 7_556 ?
O1 Cu1 O2 87.4(2) . 7_556 ?
O2 Cu1 O2 91.2(3) 9_666 7_556 ?
O1 Cu1 N1 99.37(18) 15_665 . ?
O1 Cu1 N1 99.37(18) . . ?
O2 Cu1 N1 92.60(18) 9_666 . ?
O2 Cu1 N1 92.60(18) 7_556 . ?
O1 Cu1 Cu1 85.09(15) 15_665 9_666 ?
O1 Cu1 Cu1 85.09(15) . 9_666 ?
O2 Cu1 Cu1 82.91(15) 9_666 9_666 ?
O2 Cu1 Cu1 82.91(15) 7_556 9_666 ?
N1 Cu1 Cu1 173.56(17) . 9_666 ?
C1 O1 Cu1 123.1(4) . . ?
C1 O2 Cu1 124.2(4) . 9_666 ?
C4 N1 C4 109.1(4) 11_567 . ?
C4 N1 C3 108.6(4) 11_567 . ?
C4 N1 C3 108.6(4) . . ?
C4 N1 Cu1 113.4(3) 11_567 . ?
C4 N1 Cu1 113.4(3) . . ?
C3 N1 Cu1 103.5(4) . . ?
O1 C1 O2 124.3(6) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 116.7(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 N1 111.1(8) . 2_565 ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3A 109.4 2_565 . ?
N1 C3 H3B 109.4 . . ?
N1 C3 H3B 109.4 2_565 . ?
H3A C3 H3B 108.0 . . ?
N1 C4 N1 110.7(7) . 12_667 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4A 109.5 12_667 . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4B 109.5 12_667 . ?
H4A C4 H4B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -7.9(11) . . . . ?
Cu1 O1 C1 C2 170.1(6) . . . . ?
Cu1 O2 C1 O1 7.8(11) 9_666 . . . ?
Cu1 O2 C1 C2 -170.3(5) 9_666 . . . ?
C4 N1 C3 N1 59.3(4) 11_567 . . 2_565 ?
C4 N1 C3 N1 -59.3(4) . . . 2_565 ?
Cu1 N1 C3 N1 180.000(1) . . . 2_565 ?
C4 N1 C4 N1 -59.2(4) 11_567 . . 12_667 ?
C3 N1 C4 N1 59.0(4) . . . 12_667 ?
Cu1 N1 C4 N1 173.4(4) . . . 12_667 ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.142

_shelxl_version_number           2013-4


_exptl_crystal_preparation       ', catalysis'
####################################################################### 
# 
# 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_r6218
_database_code_depnum_ccdc_archive 'CCDC 1879768'
loop_
_audit_author_name
_audit_author_address
'MANOJ TRIVEDI'
;University of Delhi, Delhi-110007, INDIA
India
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H8 Cu O8, 2(C9 H14 N3)'
_chemical_formula_sum            'C34 H36 Cu N6 O8'
_chemical_formula_weight         720.23

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/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                   16.4200(14)
_cell_length_b                   8.2055(7)
_cell_length_c                   12.2480(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.921(3)
_cell_angle_gamma                90
_cell_volume                     1541.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4353
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.47

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            25778
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4145
_reflns_number_gt                3225
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.0099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4145
_refine_ls_number_parameters     225
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.046
_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 0.500000 0.500000 0.500000 0.00801(11) Uani 1 2 d S . P . .
O1 O 0.40893(10) 0.53200(19) 0.34835(14) 0.0122(3) Uani 1 1 d . . . . .
O2 O 0.46018(11) 0.7782(2) 0.32160(14) 0.0146(3) Uani 1 1 d . . . . .
O3 O 0.40821(10) 0.98982(19) 0.06641(14) 0.0119(3) Uani 1 1 d . . . . .
O4 O 0.42946(11) 0.7219(2) 0.06038(14) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.40353(14) 0.6705(3) 0.29821(18) 0.0101(4) Uani 1 1 d . . . . .
C2 C 0.31625(14) 0.7105(3) 0.20638(18) 0.0096(4) Uani 1 1 d . . . . .
C3 C 0.31092(14) 0.8121(3) 0.11178(18) 0.0091(4) Uani 1 1 d . . . . .
C4 C 0.23020(15) 0.8742(3) 0.04135(19) 0.0120(4) Uani 1 1 d . . . . .
H4 H 0.226508 0.945485 -0.021346 0.014 Uiso 1 1 calc R U . . .
C5 C 0.15487(15) 0.8321(3) 0.0624(2) 0.0150(5) Uani 1 1 d . . . . .
H5 H 0.100336 0.877559 0.015737 0.018 Uiso 1 1 calc R U . . .
C6 C 0.15942(15) 0.7241(3) 0.1512(2) 0.0150(5) Uani 1 1 d . . . . .
H6 H 0.107649 0.690853 0.162735 0.018 Uiso 1 1 calc R U . . .
C7 C 0.24008(15) 0.6641(3) 0.2238(2) 0.0118(4) Uani 1 1 d . . . . .
H7 H 0.243145 0.591315 0.285430 0.014 Uiso 1 1 calc R U . . .
C8 C 0.39003(14) 0.8426(3) 0.07931(18) 0.0096(4) Uani 1 1 d . . . . .
N1 N 0.61296(13) 0.8951(3) 0.46887(18) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.78800(13) 0.8382(3) 0.61984(17) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.87440(13) 0.7528(2) 0.80517(16) 0.0136(4) Uani 1 1 d . . . . .
C9 C 0.63522(15) 0.8616(3) 0.5961(2) 0.0147(5) Uani 1 1 d . . . . .
H9A H 0.630213 0.743315 0.608228 0.018 Uiso 1 1 calc R U . . .
H9B H 0.593541 0.919196 0.624334 0.018 Uiso 1 1 calc R U . . .
C10 C 0.72715(15) 0.9179(3) 0.6652(2) 0.0149(5) Uani 1 1 d . . . . .
H10A H 0.731159 1.037646 0.658542 0.018 Uiso 1 1 calc R U . . .
H10B H 0.742206 0.890248 0.748777 0.018 Uiso 1 1 calc R U . . .
C11 C 0.77096(15) 0.8743(3) 0.4971(2) 0.0151(5) Uani 1 1 d . . . . .
H11A H 0.812950 0.814196 0.470825 0.018 Uiso 1 1 calc R U . . .
H11B H 0.779178 0.992323 0.487709 0.018 Uiso 1 1 calc R U . . .
C12 C 0.67857(15) 0.8258(3) 0.4220(2) 0.0144(5) Uani 1 1 d . . . . .
H12A H 0.665610 0.865348 0.341208 0.017 Uiso 1 1 calc R U . . .
H12B H 0.673817 0.705512 0.419462 0.017 Uiso 1 1 calc R U . . .
C13 C 0.86002(14) 0.7564(3) 0.68921(18) 0.0091(3) Uani 1 1 d . . . . .
C14 C 0.91055(14) 0.6852(3) 0.63651(18) 0.0091(3) Uani 1 1 d . . . . .
C15 C 0.98026(16) 0.6052(3) 0.7071(2) 0.0164(5) Uani 1 1 d . . . . .
H15 H 1.016572 0.551313 0.673012 0.020 Uiso 1 1 calc R U . . .
C16 C 1.00262(16) 0.5963(3) 0.8272(2) 0.0180(5) Uani 1 1 d . . . . .
H16 H 1.053533 0.541372 0.875984 0.022 Uiso 1 1 calc R U . . .
C17 C 0.94571(16) 0.6731(3) 0.8716(2) 0.0169(5) Uani 1 1 d . . . . .
H17 H 0.958205 0.668686 0.953506 0.020 Uiso 1 1 calc R U . . .
H1A H 0.603(2) 1.001(4) 0.449(3) 0.034(10) Uiso 1 1 d . . . . .
H1B H 0.563(2) 0.844(4) 0.427(3) 0.029(9) 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
Cu1 O1 1.9420(16) 3_666 ?
Cu1 O1 1.9420(16) . ?
Cu1 O3 1.9534(16) 2_645 ?
Cu1 O3 1.9535(16) 4_576 ?
O1 C1 1.279(3) . ?
O2 C1 1.241(3) . ?
O3 C8 1.268(3) . ?
O4 C8 1.250(3) . ?
C1 C2 1.508(3) . ?
C2 C7 1.394(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.509(3) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 C9 1.493(3) . ?
N1 C12 1.501(3) . ?
N1 H1A 0.90(4) . ?
N1 H1B 0.91(3) . ?
N2 C13 1.362(3) . ?
N2 C11 1.458(3) . ?
N2 C10 1.460(3) . ?
N3 C17 1.334(3) . ?
N3 C13 1.354(3) . ?
C9 C10 1.515(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.352(3) . ?
C14 C15 1.335(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_666 . ?
O1 Cu1 O3 86.98(7) 3_666 2_645 ?
O1 Cu1 O3 93.02(7) . 2_645 ?
O1 Cu1 O3 93.02(7) 3_666 4_576 ?
O1 Cu1 O3 86.98(7) . 4_576 ?
O3 Cu1 O3 180.0 2_645 4_576 ?
C1 O1 Cu1 118.48(14) . . ?
C8 O3 Cu1 110.10(14) . 2_655 ?
O2 C1 O1 127.2(2) . . ?
O2 C1 C2 116.83(19) . . ?
O1 C1 C2 115.83(19) . . ?
C7 C2 C3 119.5(2) . . ?
C7 C2 C1 119.47(19) . . ?
C3 C2 C1 120.46(19) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 C8 119.61(19) . . ?
C2 C3 C8 120.64(19) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.4(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O4 C8 O3 124.9(2) . . ?
O4 C8 C3 118.00(19) . . ?
O3 C8 C3 116.99(19) . . ?
C9 N1 C12 112.79(18) . . ?
C9 N1 H1A 115(2) . . ?
C12 N1 H1A 110(2) . . ?
C9 N1 H1B 110(2) . . ?
C12 N1 H1B 104(2) . . ?
H1A N1 H1B 105(3) . . ?
C13 N2 C11 123.21(19) . . ?
C13 N2 C10 122.92(19) . . ?
C11 N2 C10 113.33(18) . . ?
C17 N3 C13 115.9(2) . . ?
N1 C9 C10 110.51(19) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C9 109.37(19) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 110.66(19) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C11 111.56(19) . . ?
N1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 N3 125.7(2) . . ?
C14 C13 N2 117.3(2) . . ?
N3 C13 N2 116.9(2) . . ?
C15 C14 C13 115.7(2) . . ?
C14 C15 C16 123.7(2) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 115.6(2) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
N3 C17 C16 123.4(2) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?

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
Cu1 O1 C1 O2 16.8(3) . . . . ?
Cu1 O1 C1 C2 -158.64(14) . . . . ?
O2 C1 C2 C7 -137.9(2) . . . . ?
O1 C1 C2 C7 38.0(3) . . . . ?
O2 C1 C2 C3 33.5(3) . . . . ?
O1 C1 C2 C3 -150.5(2) . . . . ?
C7 C2 C3 C4 4.3(3) . . . . ?
C1 C2 C3 C4 -167.1(2) . . . . ?
C7 C2 C3 C8 -170.2(2) . . . . ?
C1 C2 C3 C8 18.3(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C8 C3 C4 C5 172.8(2) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C7 3.5(4) . . . . ?
C3 C2 C7 C6 -2.9(3) . . . . ?
C1 C2 C7 C6 168.6(2) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
Cu1 O3 C8 O4 4.8(3) 2_655 . . . ?
Cu1 O3 C8 C3 -170.65(14) 2_655 . . . ?
C4 C3 C8 O4 -120.0(2) . . . . ?
C2 C3 C8 O4 54.5(3) . . . . ?
C4 C3 C8 O3 55.8(3) . . . . ?
C2 C3 C8 O3 -129.7(2) . . . . ?
C12 N1 C9 C10 53.4(3) . . . . ?
C13 N2 C10 C9 -128.0(2) . . . . ?
C11 N2 C10 C9 60.1(3) . . . . ?
N1 C9 C10 N2 -56.7(3) . . . . ?
C13 N2 C11 C12 130.9(2) . . . . ?
C10 N2 C11 C12 -57.3(3) . . . . ?
C9 N1 C12 C11 -50.6(3) . . . . ?
N2 C11 C12 N1 51.0(3) . . . . ?
C17 N3 C13 C14 1.0(3) . . . . ?
C17 N3 C13 N2 -179.5(2) . . . . ?
C11 N2 C13 C14 -10.1(3) . . . . ?
C10 N2 C13 C14 178.9(2) . . . . ?
C11 N2 C13 N3 170.2(2) . . . . ?
C10 N2 C13 N3 -0.8(3) . . . . ?
N3 C13 C14 C15 0.0(3) . . . . ?
N2 C13 C14 C15 -179.6(2) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C17 1.9(4) . . . . ?
C13 N3 C17 C16 -0.5(4) . . . . ?
C15 C16 C17 N3 -0.8(4) . . . . ?

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
C9 H9A O1 0.99 2.46 3.431(3) 167.4 3_666
C11 H11A N3 0.99 2.63 3.514(3) 149.2 4_575
C12 H12A O1 0.99 2.59 3.535(3) 158.7 2_655
C12 H12B O3 0.99 2.27 3.130(3) 144.9 2_645
N1 H1A O4 0.90(4) 1.88(4) 2.761(3) 164(3) 2_655
N1 H1B O2 0.91(3) 1.80(3) 2.690(3) 168(3) .

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.090

