# 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 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_tella_a1
_database_code_depnum_ccdc_archive 'CCDC 1563854'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22.10 N2 O4.20 S Zn'
_chemical_formula_weight         443.12

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   18.8659(13)
_cell_length_b                   13.3682(9)
_cell_length_c                   17.1126(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.432(2)
_cell_angle_gamma                90
_cell_volume                     4117.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      4.9
_cell_measurement_theta_max      45.76

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1838
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42817
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5153
_reflns_number_gt                3616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1476P)²+5.2230P] 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         5153
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Zn1 Zn 0.29456(3) 0.18520(4) 0.22951(3) 0.0646(2) Uani 1 1 d . . . . .
N1A N 0.26416(17) 0.1400(2) 0.3294(2) 0.0546(7) Uani 1 1 d . . . . .
C2A C 0.2246(3) 0.2014(3) 0.3620(3) 0.0673(11) Uani 1 1 d . . . . .
H2A H 0.217111 0.266834 0.342962 0.081 Uiso 1 1 calc R U . . .
C3A C 0.1945(3) 0.1723(3) 0.4224(3) 0.0696(11) Uani 1 1 d . . . . .
H3A H 0.167593 0.217698 0.443405 0.084 Uiso 1 1 calc R U . . .
C4A C 0.2042(2) 0.0766(3) 0.4513(2) 0.0612(9) Uani 1 1 d . . . . .
C5A C 0.2469(2) 0.0138(3) 0.4189(3) 0.0676(10) Uani 1 1 d . . . . .
H5A H 0.256472 -0.051356 0.438265 0.081 Uiso 1 1 calc R U . . .
C6A C 0.2747(2) 0.0474(3) 0.3586(3) 0.0594(9) Uani 1 1 d . . . . .
H6A H 0.302285 0.003531 0.337120 0.071 Uiso 1 1 calc R U . . .
C7A C 0.1671(3) 0.0396(4) 0.5124(3) 0.0794(13) Uani 1 1 d . . . . .
H7A1 H 0.144675 0.095718 0.532127 0.095 Uiso 1 1 calc R U . . .
H7A2 H 0.204161 0.010405 0.558826 0.095 Uiso 1 1 calc R U . . .
C8A C 0.1077(3) -0.0379(5) 0.4749(3) 0.0888(16) Uani 1 1 d . . . . .
H8A1 H 0.131791 -0.097652 0.463159 0.107 Uiso 1 1 calc R U . . .
H8A2 H 0.083114 -0.055691 0.515341 0.107 Uiso 1 1 calc R U . . .
C9A C 0.0501(3) -0.0064(4) 0.3986(3) 0.0808(13) Uani 1 1 d . . . . .
H9A1 H 0.074932 0.012672 0.358810 0.097 Uiso 1 1 calc R U . . .
H9A2 H 0.025698 0.052940 0.410859 0.097 Uiso 1 1 calc R U . . .
C10A C -0.0093(3) -0.0825(3) 0.3591(3) 0.0691(10) Uani 1 1 d . . . . .
C11A C -0.0794(3) -0.0509(4) 0.3206(3) 0.0725(11) Uani 1 1 d . . . . .
H11A H -0.091146 0.016736 0.319366 0.087 Uiso 1 1 calc R U . . .
C12A C -0.1323(3) -0.1191(3) 0.2839(3) 0.0701(11) Uani 1 1 d . . . . .
H12A H -0.179969 -0.095839 0.257719 0.084 Uiso 1 1 calc R U . . .
N13A N -0.12000(18) -0.2179(3) 0.2829(2) 0.0608(8) Uani 1 1 d . . . . .
C14A C -0.0517(3) -0.2501(4) 0.3216(3) 0.0751(12) Uani 1 1 d . . . . .
H14A H -0.041639 -0.318233 0.322303 0.090 Uiso 1 1 calc R U . . .
C15A C 0.0048(3) -0.1847(4) 0.3610(4) 0.0803(14) Uani 1 1 d . . . . .
H15A H 0.051774 -0.209027 0.388580 0.096 Uiso 1 1 calc R U . . .
O1B O 0.2189(2) 0.2918(4) 0.1751(3) 0.1079(15) Uani 1 1 d . . . . .
C2B C 0.1585(3) 0.2516(4) 0.1473(3) 0.0730(11) Uani 1 1 d . . . . .
O3B O 0.1474(4) 0.1631(4) 0.1558(4) 0.145(2) Uani 1 1 d . . . . .
C4B C 0.0942(3) 0.3183(5) 0.1007(5) 0.105(2) Uani 1 1 d . . . . .
H4B1 H 0.098181 0.380542 0.130868 0.126 Uiso 1 1 calc R U . . .
H4B2 H 0.101530 0.334404 0.048365 0.126 Uiso 1 1 calc R U . . .
C5B C 0.0175(3) 0.2821(5) 0.0841(4) 0.0971(16) Uani 1 1 d . . . . .
H5B1 H 0.007975 0.271557 0.136192 0.117 Uiso 1 1 calc R U . . .
H5B2 H 0.013658 0.217577 0.057257 0.117 Uiso 1 1 calc R U . . .
S6B S -0.05153(8) 0.35885(13) 0.02470(12) 0.0997(5) Uani 1 1 d . . . . .
C7B C -0.0639(4) 0.4687(7) 0.0780(8) 0.156(4) Uani 1 1 d . . . . .
H7B1 H -0.015202 0.490563 0.111234 0.187 Uiso 1 1 calc R U . . .
H7B2 H -0.083378 0.520447 0.037520 0.187 Uiso 1 1 calc R U . . .
C8B C -0.1077(4) 0.4644(7) 0.1265(5) 0.128(3) Uani 1 1 d . . . . .
H8B1 H -0.082287 0.422070 0.172373 0.153 Uiso 1 1 calc R U . . .
H8B2 H -0.151967 0.428340 0.096030 0.153 Uiso 1 1 calc R U . . .
C9B C -0.1340(3) 0.5538(6) 0.1623(6) 0.111(3) Uani 1 1 d . . . . .
O10B O -0.1420(5) 0.6331(6) 0.1094(6) 0.117(4) Uani 0.588(16) 1 d . . P A 1
O11B O -0.1606(6) 0.5526(7) 0.2110(7) 0.103(4) Uani 0.588(16) 1 d . . P A 1
O10C O -0.1827(6) 0.6042(13) 0.1527(9) 0.118(7) Uani 0.412(16) 1 d . . P A 2
O11C O -0.1003(11) 0.5344(8) 0.2535(8) 0.118(6) Uani 0.412(16) 1 d . . P A 2
O1W O -0.250000 0.750000 0.000000 0.126(5) Uiso 0.4 2 d S . 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
Zn1 O10C 1.849(11) 3_545 ?
Zn1 O11B 2.030(9) 3_545 ?
Zn1 O1B 2.035(4) . ?
Zn1 N1A 2.050(3) . ?
Zn1 N13A 2.056(4) 3 ?
N1A C6A 1.328(5) . ?
N1A C2A 1.338(5) . ?
C2A C3A 1.376(6) . ?
C3A C4A 1.363(6) . ?
C4A C5A 1.388(6) . ?
C4A C7A 1.506(6) . ?
C5A C6A 1.367(6) . ?
C7A C8A 1.520(7) . ?
C8A C9A 1.488(7) . ?
C9A C10A 1.514(7) . ?
C10A C11A 1.356(7) . ?
C10A C15A 1.390(7) . ?
C11A C12A 1.359(7) . ?
C12A N13A 1.342(6) . ?
N13A C14A 1.331(6) . ?
C14A C15A 1.387(7) . ?
O1B C2B 1.220(6) . ?
C2B O3B 1.217(7) . ?
C2B C4B 1.526(8) . ?
C4B C5B 1.471(8) . ?
C5B S6B 1.729(7) . ?
S6B C7B 1.781(8) . ?
C7B C8B 1.336(12) . ?
C8B C9B 1.494(9) . ?
C9B O11B 1.093(10) . ?
C9B O10C 1.111(14) . ?
C9B O10B 1.373(12) . ?
C9B O11C 1.521(16) . ?

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
O10C Zn1 O1B 111.4(5) 3_545 . ?
O11B Zn1 O1B 144.0(4) 3_545 . ?
O10C Zn1 N1A 127.0(7) 3_545 . ?
O11B Zn1 N1A 96.1(3) 3_545 . ?
O1B Zn1 N1A 104.76(17) . . ?
O11B Zn1 N13A 108.1(3) 3_545 3 ?
O1B Zn1 N13A 96.38(16) . 3 ?
N1A Zn1 N13A 101.10(13) . 3 ?
C6A N1A C2A 117.0(4) . . ?
C6A N1A Zn1 122.7(3) . . ?
C2A N1A Zn1 119.9(3) . . ?
N1A C2A C3A 123.2(4) . . ?
C4A C3A C2A 119.7(4) . . ?
C3A C4A C5A 117.0(4) . . ?
C3A C4A C7A 121.3(4) . . ?
C5A C4A C7A 121.6(4) . . ?
C6A C5A C4A 120.1(4) . . ?
N1A C6A C5A 122.9(4) . . ?
C4A C7A C8A 111.7(4) . . ?
C9A C8A C7A 115.4(5) . . ?
C8A C9A C10A 116.7(5) . . ?
C11A C10A C15A 118.0(4) . . ?
C11A C10A C9A 119.4(4) . . ?
C15A C10A C9A 122.6(5) . . ?
C10A C11A C12A 119.4(4) . . ?
N13A C12A C11A 124.1(4) . . ?
C14A N13A C12A 117.2(4) . . ?
C14A N13A Zn1 122.0(3) . 3_445 ?
C12A N13A Zn1 120.7(3) . 3_445 ?
N13A C14A C15A 121.7(5) . . ?
C14A C15A C10A 119.6(4) . . ?
C2B O1B Zn1 108.3(4) . . ?
O3B C2B O1B 123.8(6) . . ?
O3B C2B C4B 119.5(5) . . ?
O1B C2B C4B 116.7(5) . . ?
C5B C4B C2B 119.4(5) . . ?
C4B C5B S6B 116.2(5) . . ?
C5B S6B C7B 112.3(5) . . ?
C8B C7B S6B 118.9(7) . . ?
C7B C8B C9B 124.3(9) . . ?
O11B C9B O10B 122.0(9) . . ?
O11B C9B C8B 125.8(10) . . ?
O10C C9B C8B 141.9(9) . . ?
O10B C9B C8B 109.3(8) . . ?
O10C C9B O11C 109.1(12) . . ?
C8B C9B O11C 101.3(8) . . ?
C9B O11B Zn1 114.4(9) . 3_455 ?
C9B O10C Zn1 127.4(11) . 3_455 ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_tella_a2
_database_code_depnum_ccdc_archive 'CCDC 1563855'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 Cu2 N4 O12'
_chemical_formula_weight         935.81

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                   9.7035(7)
_cell_length_b                   18.8466(14)
_cell_length_c                   10.6948(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.326(2)
_cell_angle_gamma                90
_cell_volume                     1910.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      4.457
_cell_measurement_theta_max      55.84

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37439
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4777
_reflns_number_gt                3966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.8906P] 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         4777
_refine_ls_number_parameters     288
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.40088(2) 0.01639(2) 0.33712(2) 0.01421(6) Uani 1 1 d . . . . .
O1A O 0.32360(12) 0.06264(6) 0.46676(11) 0.0232(3) Uani 1 1 d . . . . .
C2A C 0.37576(17) 0.09074(8) 0.57420(15) 0.0171(3) Uani 1 1 d . . . . .
O3A O 0.48742(12) 0.07022(6) 0.64906(11) 0.0223(3) Uani 1 1 d . . . . .
C4A C 0.30158(17) 0.15299(8) 0.61353(15) 0.0173(3) Uani 1 1 d . . . . .
C5A C 0.18090(18) 0.17940(9) 0.53291(16) 0.0209(3) Uani 1 1 d . . . . .
H5A H 0.142363 0.155510 0.455076 0.025 Uiso 1 1 calc R U . . .
C6A C 0.11643(19) 0.24018(9) 0.56504(16) 0.0239(4) Uani 1 1 d . . . . .
H6A H 0.033461 0.257624 0.509763 0.029 Uiso 1 1 calc R U . . .
C7A C 0.17310(18) 0.27576(9) 0.67831(16) 0.0206(3) Uani 1 1 d . . . . .
C8A C 0.29085(18) 0.24822(9) 0.76174(16) 0.0220(4) Uani 1 1 d . . . . .
H8A H 0.327280 0.271120 0.841037 0.026 Uiso 1 1 calc R U . . .
C9A C 0.35454(18) 0.18761(9) 0.72907(16) 0.0213(4) Uani 1 1 d . . . . .
H9A H 0.435446 0.169215 0.785921 0.026 Uiso 1 1 calc R U . . .
O10A O 0.11807(14) 0.33735(7) 0.71175(12) 0.0283(3) Uani 1 1 d D . . . .
O1B O 0.44786(13) 0.08042(7) 0.20082(12) 0.0274(3) Uani 1 1 d . . . . .
C2B C 0.55827(19) 0.10994(9) 0.26562(17) 0.0220(4) Uani 1 1 d . . . . .
O3B O 0.60939(14) 0.08898(6) 0.37833(12) 0.0266(3) Uani 1 1 d . . . . .
C4B C 0.62268(18) 0.17022(9) 0.20913(16) 0.0210(3) Uani 1 1 d . . . . .
C5B C 0.55000(18) 0.20241(9) 0.09728(17) 0.0231(4) Uani 1 1 d . . . . .
H5B H 0.462614 0.183098 0.053296 0.028 Uiso 1 1 calc R U . . .
C6B C 0.60329(18) 0.26211(9) 0.04935(17) 0.0237(4) Uani 1 1 d . . . . .
H6B H 0.552853 0.283378 -0.027396 0.028 Uiso 1 1 calc R U . . .
C7B C 0.73112(18) 0.29118(9) 0.11358(16) 0.0211(3) Uani 1 1 d . . . . .
C8B C 0.80789(19) 0.25749(9) 0.22260(16) 0.0240(4) Uani 1 1 d . . . . .
H8B H 0.897644 0.275306 0.263982 0.029 Uiso 1 1 calc R U . . .
C9B C 0.75304(19) 0.19813(9) 0.27023(16) 0.0238(4) Uani 1 1 d . . . . .
H9B H 0.804728 0.175996 0.345593 0.029 Uiso 1 1 calc R U . . .
O10B O 0.78467(14) 0.35156(7) 0.07481(12) 0.0267(3) Uani 1 1 d D . . . .
N1C N 0.23162(14) -0.03409(7) 0.20947(13) 0.0184(3) Uani 1 1 d . . . . .
C2C C 0.27560(18) -0.06981(9) 0.11971(16) 0.0227(4) Uani 1 1 d . . . . .
H2C H 0.373968 -0.072067 0.122250 0.027 Uiso 1 1 calc R U . . .
C3C C 0.18198(19) -0.10482(9) 0.02000(16) 0.0238(4) Uani 1 1 d . . . . .
H3C H 0.219444 -0.130323 -0.041799 0.029 Uiso 1 1 calc R U . . .
N4C N 0.04507(16) -0.10341(7) 0.00959(13) 0.0226(3) Uani 1 1 d . . . . .
C5C C -0.00474(18) -0.06752(9) 0.10181(16) 0.0203(3) Uani 1 1 d . . . . .
C6C C -0.15135(19) -0.06486(10) 0.09569(18) 0.0273(4) Uani 1 1 d . . . . .
H6C H -0.214847 -0.087630 0.027606 0.033 Uiso 1 1 calc R U . . .
C7C C -0.20150(19) -0.02950(10) 0.18781(19) 0.0305(4) Uani 1 1 d . . . . .
H7C H -0.300313 -0.027546 0.183090 0.037 Uiso 1 1 calc R U . . .
C8C C -0.1091(2) 0.00418(10) 0.28987(19) 0.0289(4) Uani 1 1 d . . . . .
H8C H -0.146118 0.027818 0.353946 0.035 Uiso 1 1 calc R U . . .
C9C C 0.03394(19) 0.00328(9) 0.29788(17) 0.0234(4) Uani 1 1 d . . . . .
H9C H 0.095539 0.026831 0.366263 0.028 Uiso 1 1 calc R U . . .
C10C C 0.08858(17) -0.03277(8) 0.20409(16) 0.0180(3) Uani 1 1 d . . . . .
H10A H 0.062(2) 0.3569(12) 0.643(2) 0.045(7) Uiso 1 1 d D . . . .
H10B H 0.722(3) 0.3689(14) 0.005(2) 0.071(9) 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
Cu1 O1A 1.9204(11) . ?
Cu1 O3A 1.9474(11) 3_656 ?
Cu1 O1B 2.0181(12) . ?
Cu1 N1C 2.1235(14) . ?
Cu1 O3B 2.4039(13) . ?
O1A C2A 1.2683(19) . ?
C2A O3A 1.2626(19) . ?
C2A C4A 1.484(2) . ?
C4A C5A 1.390(2) . ?
C4A C9A 1.395(2) . ?
C5A C6A 1.383(2) . ?
C6A C7A 1.391(2) . ?
C7A O10A 1.3572(19) . ?
C7A C8A 1.391(2) . ?
C8A C9A 1.379(2) . ?
O1B C2B 1.273(2) . ?
C2B O3B 1.265(2) . ?
C2B C4B 1.486(2) . ?
C4B C5B 1.392(2) . ?
C4B C9B 1.397(2) . ?
C5B C6B 1.382(2) . ?
C6B C7B 1.395(2) . ?
C7B O10B 1.352(2) . ?
C7B C8B 1.395(2) . ?
C8B C9B 1.382(2) . ?
N1C C2C 1.316(2) . ?
N1C C10C 1.377(2) . ?
C2C C3C 1.409(2) . ?
C3C N4C 1.310(2) . ?
N4C C5C 1.367(2) . ?
C5C C6C 1.411(2) . ?
C5C C10C 1.422(2) . ?
C6C C7C 1.362(3) . ?
C7C C8C 1.407(3) . ?
C8C C9C 1.372(2) . ?
C9C C10C 1.406(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
O1A Cu1 O3A 128.49(5) . 3_656 ?
O1A Cu1 O1B 115.68(5) . . ?
O3A Cu1 O1B 110.37(5) 3_656 . ?
O1A Cu1 N1C 107.45(5) . . ?
O3A Cu1 N1C 90.85(5) 3_656 . ?
O1B Cu1 N1C 93.81(5) . . ?
O1A Cu1 O3B 93.01(5) . . ?
O3A Cu1 O3B 91.72(5) 3_656 . ?
O1B Cu1 O3B 58.74(5) . . ?
N1C Cu1 O3B 151.41(5) . . ?
C2A O1A Cu1 134.57(11) . . ?
O3A C2A O1A 124.68(15) . . ?
O3A C2A C4A 117.72(14) . . ?
O1A C2A C4A 117.59(14) . . ?
C2A O3A Cu1 133.89(11) . 3_656 ?
C5A C4A C9A 118.97(15) . . ?
C5A C4A C2A 120.19(14) . . ?
C9A C4A C2A 120.79(14) . . ?
C6A C5A C4A 120.55(15) . . ?
C5A C6A C7A 119.99(16) . . ?
O10A C7A C6A 122.49(15) . . ?
O10A C7A C8A 117.74(15) . . ?
C6A C7A C8A 119.77(15) . . ?
C9A C8A C7A 119.85(15) . . ?
C8A C9A C4A 120.78(15) . . ?
C2B O1B Cu1 99.31(11) . . ?
O3B C2B O1B 119.70(16) . . ?
O3B C2B C4B 120.86(16) . . ?
O1B C2B C4B 119.41(16) . . ?
C2B O3B Cu1 81.92(10) . . ?
C5B C4B C9B 118.70(16) . . ?
C5B C4B C2B 120.20(16) . . ?
C9B C4B C2B 121.02(16) . . ?
C6B C5B C4B 120.85(16) . . ?
C5B C6B C7B 120.07(16) . . ?
O10B C7B C6B 122.61(16) . . ?
O10B C7B C8B 117.88(15) . . ?
C6B C7B C8B 119.51(16) . . ?
C9B C8B C7B 119.83(16) . . ?
C8B C9B C4B 120.93(16) . . ?
C2C N1C C10C 117.37(14) . . ?
C2C N1C Cu1 111.80(11) . . ?
C10C N1C Cu1 130.78(11) . . ?
N1C C2C C3C 122.32(16) . . ?
N4C C3C C2C 122.24(16) . . ?
C3C N4C C5C 117.21(14) . . ?
N4C C5C C6C 119.51(16) . . ?
N4C C5C C10C 121.19(15) . . ?
C6C C5C C10C 119.30(16) . . ?
C7C C6C C5C 119.74(17) . . ?
C6C C7C C8C 120.96(17) . . ?
C9C C8C C7C 120.76(18) . . ?
C8C C9C C10C 119.47(17) . . ?
N1C C10C C9C 120.61(15) . . ?
N1C C10C C5C 119.63(15) . . ?
C9C C10C C5C 119.75(15) . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.061

