# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound1b
_database_code_depnum_ccdc_archive 'CCDC 1857110'
_audit_update_record             
;
2018-10-14 deposited with the CCDC.
2018-10-29 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            'C7.50 H13.50 Cu N O4.50'
_chemical_formula_weight         253.23

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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-x, -y+1/2, z'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x+1/2, -y+1, z+1/2'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'x, y-1/2, -z'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.8211(8)
_cell_length_b                   13.8211(8)
_cell_length_c                   41.437(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7915.4(10)
_cell_formula_units_Z            32
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    26048
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      27.131

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_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            26048
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2203
_reflns_number_gt                1485
_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       'APEX2 version2014.11 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_reduction        'APEX2 version2014.11 (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'Microsoft Word'
_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)+(0.0372P)²+8.1965P] 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         2203
_refine_ls_number_parameters     136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.24773(2) 0.08788(3) 0.03445(2) 0.03062(13) Uani 1 1 d . . . . .
O3 O 0.15752(15) 0.14827(15) 0.06384(4) 0.0386(5) Uani 1 1 d . . . . .
O4 O 0.11847(15) 0.02841(14) 0.09777(4) 0.0349(5) Uani 1 1 d . . . . .
O1 O 0.34135(14) 0.06683(15) 0.00070(4) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.4261(2) 0.1189(3) 0.00854(7) 0.0457(8) Uani 1 1 d . . . . .
H1A H 0.4140 0.1894 0.0075 0.055 Uiso 1 1 calc R U . . .
H1B H 0.4790 0.1026 -0.0066 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4523(2) 0.0887(3) 0.04258(7) 0.0530(9) Uani 1 1 d . . . . .
H2A H 0.4738 0.0204 0.0427 0.064 Uiso 1 1 calc R U . . .
H2B H 0.5063 0.1292 0.0506 0.064 Uiso 1 1 calc R U . . .
N3 N 0.36654(19) 0.1002(2) 0.06415(5) 0.0415(6) Uani 1 1 d . . . . .
C4 C 0.3628(3) 0.0225(3) 0.08915(7) 0.0530(10) Uani 1 1 d . . . . .
H4A H 0.3176 0.0422 0.1065 0.064 Uiso 1 1 calc R U . . .
H4B H 0.4278 0.0151 0.0989 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3308(3) -0.0737(3) 0.07569(9) 0.0568(10) Uani 1 1 d . . . . .
H5A H 0.3805 -0.0976 0.0604 0.068 Uiso 1 1 calc R U . . .
H5B H 0.3257 -0.1210 0.0935 0.068 Uiso 1 1 calc R U . . .
O2 O 0.2406(2) -0.06788(17) 0.05954(6) 0.0463(6) Uani 1 1 d . . . . .
C7 C 0.3678(3) 0.1957(3) 0.08032(9) 0.0659(11) Uani 1 1 d . . . . .
H7A H 0.3110 0.2016 0.0943 0.099 Uiso 1 1 calc R U . . .
H7B H 0.4268 0.2016 0.0933 0.099 Uiso 1 1 calc R U . . .
H7C H 0.3666 0.2470 0.0640 0.099 Uiso 1 1 calc R U . . .
C8 C 0.11782(18) 0.1142(2) 0.08887(5) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.06084(18) 0.18662(18) 0.10798(5) 0.0209(5) Uani 1 1 d . . . . .
C10 C 0.0000 0.2500 0.09203(7) 0.0209(8) Uani 1 2 d S T P . .
H10 H 0.0000 0.2500 0.0691 0.025 Uiso 1 2 calc R U P . .
O1W O 0.2500 -0.1926(4) 0.0000 0.114(2) Uani 1 2 d DS T P . .
H1O H 0.207(3) -0.051(3) 0.0699(8) 0.040(12) Uiso 1 1 d . . . . .
H1W H 0.226(6) -0.158(4) 0.0158(12) 0.18(3) 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 O1 1.9272(18) . ?
Cu1 O1 1.9294(19) 5 ?
Cu1 O3 1.9324(18) . ?
Cu1 N3 2.059(3) . ?
Cu1 O2 2.393(2) . ?
Cu1 Cu1 2.8559(6) 5 ?
O3 C8 1.264(3) . ?
O4 C8 1.242(3) . ?
O1 C1 1.413(4) . ?
O1 Cu1 1.9296(19) 5 ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.493(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C7 1.480(4) . ?
N3 C4 1.493(4) . ?
C4 C5 1.507(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.417(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O2 H1O 0.68(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.500(3) . ?
C9 C10 1.382(3) . ?
C9 C9 1.411(4) 8 ?
C10 C9 1.383(3) 6 ?
C10 H10 0.9500 . ?
O1W H1W 0.876(19) . ?

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 81.83(9) . 5 ?
O1 Cu1 O3 162.87(8) . . ?
O1 Cu1 O3 97.42(8) 5 . ?
O1 Cu1 N3 84.88(9) . . ?
O1 Cu1 N3 166.56(8) 5 . ?
O3 Cu1 N3 95.86(9) . . ?
O1 Cu1 O2 101.94(9) . . ?
O1 Cu1 O2 99.57(9) 5 . ?
O3 Cu1 O2 95.07(9) . . ?
N3 Cu1 O2 81.22(10) . . ?
O1 Cu1 Cu1 42.26(6) . 5 ?
O1 Cu1 Cu1 42.20(5) 5 5 ?
O3 Cu1 Cu1 130.11(6) . 5 ?
N3 Cu1 Cu1 125.45(7) . 5 ?
O2 Cu1 Cu1 115.80(6) . 5 ?
C8 O3 Cu1 129.50(19) . . ?
C1 O1 Cu1 108.25(16) . . ?
C1 O1 Cu1 128.75(18) . 5 ?
Cu1 O1 Cu1 95.55(9) . 5 ?
O1 C1 C2 105.8(3) . . ?
O1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N3 C2 C1 109.8(3) . . ?
N3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C7 N3 C2 110.8(3) . . ?
C7 N3 C4 109.1(2) . . ?
C2 N3 C4 111.5(3) . . ?
C7 N3 Cu1 110.7(2) . . ?
C2 N3 Cu1 105.48(17) . . ?
C4 N3 Cu1 109.1(2) . . ?
N3 C4 C5 112.8(3) . . ?
N3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O2 C5 C4 112.5(3) . . ?
O2 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
O2 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 O2 Cu1 102.7(2) . . ?
C5 O2 H1O 109(3) . . ?
Cu1 O2 H1O 90(3) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 O3 126.6(2) . . ?
O4 C8 C9 119.0(2) . . ?
O3 C8 C9 114.4(2) . . ?
C10 C9 C9 118.50(14) . 8 ?
C10 C9 C8 119.3(2) . . ?
C9 C9 C8 122.09(13) 8 . ?
C9 C10 C9 122.9(3) . 6 ?
C9 C10 H10 118.6 . . ?
C9 C10 H10 118.6 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
Cu1 O1 C1 C2 52.3(3) . . . . ?
Cu1 O1 C1 C2 165.6(2) 5 . . . ?
O1 C1 C2 N3 -51.9(4) . . . . ?
C1 C2 N3 C7 -93.9(3) . . . . ?
C1 C2 N3 C4 144.4(3) . . . . ?
C1 C2 N3 Cu1 26.0(3) . . . . ?
C7 N3 C4 C5 162.4(3) . . . . ?
C2 N3 C4 C5 -74.9(3) . . . . ?
Cu1 N3 C4 C5 41.2(3) . . . . ?
N3 C4 C5 O2 -55.2(4) . . . . ?
C4 C5 O2 Cu1 36.1(3) . . . . ?
Cu1 O3 C8 O4 -10.5(4) . . . . ?
Cu1 O3 C8 C9 172.87(17) . . . . ?
O4 C8 C9 C10 -132.4(2) . . . . ?
O3 C8 C9 C10 44.5(3) . . . . ?
O4 C8 C9 C9 44.3(4) . . . 8 ?
O3 C8 C9 C9 -138.8(3) . . . 8 ?
C9 C9 C10 C9 -2.3(2) 8 . . 6 ?
C8 C9 C10 C9 174.5(3) . . . 6 ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_Compound1a
_database_code_depnum_ccdc_archive 'CCDC 1857111'
_audit_update_record             
;
2018-10-14 deposited with the CCDC.
2018-10-29 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            'C30 H54 Cu2 N4 O16'
_chemical_formula_weight         853.8658

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.7444(17)
_cell_length_b                   10.4904(17)
_cell_length_c                   11.452(3)
_cell_angle_alpha                102.033(7)
_cell_angle_beta                 91.299(12)
_cell_angle_gamma                100.042(9)
_cell_volume                     1009.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    49399
_cell_measurement_theta_min      2.370
_cell_measurement_theta_max      27.498

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.123
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_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            49399
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         27.498
_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             4626
_reflns_number_gt                3631
_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       'APEX2 version2014.11 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_reduction        'APEX2 version2014.11 (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'Microsoft Word'
_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)+(0.0445P)²+1.0599P] 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         4626
_refine_ls_number_parameters     285
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.062
_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
Cu01 Cu 1.0000 0.0000 1.0000 0.03200(12) Uani 1 2 d S U P B .
Cu02 Cu 0.0000 0.5000 0.5000 0.03414(12) Uani 1 2 d S U P G .
O1 O 0.8158(3) 0.3384(3) 1.0727(3) 0.1056(12) Uani 1 1 d . U . . .
O2 O 0.6722(3) 0.2039(2) 0.9258(2) 0.0723(7) Uani 1 1 d . U . . .
O3 O 0.3944(3) 0.6061(3) 0.7286(2) 0.0902(10) Uani 1 1 d . U . . .
O4 O 0.2912(3) 0.3990(2) 0.71109(19) 0.0672(7) Uani 1 1 d . U . . .
H4 H 0.2406 0.3908 0.6486 0.086(17) Uiso 0.3 1 d R U P A 2
O5 O 1.0366(2) 0.2116(2) 1.0695(2) 0.0532(5) Uani 1 1 d . U . . .
O6A O 0.8041(11) -0.0025(10) 0.8624(6) 0.0612(18) Uani 0.5 1 d . U P B 2
H6A H 0.7482 0.0530 0.8794 0.092 Uiso 0.5 1 d R U P B 2
O6B O 1.2043(10) -0.0061(9) 1.0847(6) 0.0612(18) Uani 0.5 1 d . U P B 1
H6B H 1.2329 -0.0659 1.1023 0.092 Uiso 0.5 1 d R U P B 1
O7 O 0.1645(3) 0.6803(2) 0.61983(19) 0.0553(5) Uani 1 1 d . U . . .
O8 O 0.1385(2) 0.3675(2) 0.51850(17) 0.0524(5) Uani 1 1 d . U . . .
H8 H 0.1904 0.3813 0.5850 0.086(17) Uiso 0.7 1 d R U P C 1
N1 N 1.1296(3) 0.0535(2) 0.8676(2) 0.0524(6) Uani 1 1 d . U . . .
N2 N 0.1521(3) 0.5427(3) 0.37535(19) 0.0477(5) Uani 1 1 d . U . . .
C1 C 0.7015(3) 0.3068(3) 1.0027(3) 0.0430(6) Uani 1 1 d . U . . .
C2 C 0.5936(2) 0.4051(2) 1.0057(2) 0.0309(5) Uani 1 1 d . U . . .
C3 C 0.5227(3) 0.4116(2) 0.8982(2) 0.0318(5) Uani 1 1 d . U . . .
H3 H 0.5370 0.3513 0.8291 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4307(2) 0.5056(2) 0.8901(2) 0.0302(4) Uani 1 1 d . U . . .
C5 C 0.3653(3) 0.5065(3) 0.7675(2) 0.0405(6) Uani 1 1 d . U . . .
C6A C 1.1697(10) 0.2561(7) 1.0149(8) 0.0565(14) Uani 0.5 1 d . U P D 2
H6AA H 1.2596 0.2354 1.0531 0.068 Uiso 0.5 1 calc R U P D 2
H6AB H 1.1842 0.3517 1.0248 0.068 Uiso 0.5 1 calc R U P D 2
C6B C 1.1237(10) 0.2856(7) 0.9860(8) 0.0565(14) Uani 0.5 1 d . U P D 1
H6BA H 1.0818 0.3646 0.9827 0.068 Uiso 0.5 1 calc R U P D 1
H6BB H 1.2329 0.3119 1.0126 0.068 Uiso 0.5 1 calc R U P D 1
C7A C 1.1577(17) 0.1906(15) 0.8796(15) 0.069(3) Uani 0.5 1 d . U P D 2
H7AA H 1.0735 0.2170 0.8393 0.083 Uiso 0.5 1 calc R U P D 2
H7AB H 1.2538 0.2186 0.8438 0.083 Uiso 0.5 1 calc R U P D 2
C7B C 1.1055(18) 0.1973(15) 0.8702(15) 0.069(3) Uani 0.5 1 d . U P D 1
H7BA H 1.1789 0.2353 0.8189 0.083 Uiso 0.5 1 calc R U P D 1
H7BB H 1.0018 0.1932 0.8361 0.083 Uiso 0.5 1 calc R U P D 1
C8B C 0.8698(9) 0.0172(7) 0.7582(7) 0.0694(17) Uani 0.5 1 d . U P B 2
H8BA H 0.8733 0.1088 0.7532 0.083 Uiso 0.5 1 calc R U P B 2
H8BB H 0.8038 -0.0382 0.6909 0.083 Uiso 0.5 1 calc R U P B 2
C9A C 1.0234(13) -0.0118(17) 0.7485(13) 0.079(2) Uani 0.5 1 d . U P B 2
H9AA H 1.0706 0.0211 0.6821 0.095 Uiso 0.5 1 calc R U P B 2
H9AB H 1.0176 -0.1071 0.7317 0.095 Uiso 0.5 1 calc R U P B 2
C9B C 1.0831(13) -0.0208(16) 0.7525(12) 0.079(2) Uani 0.5 1 d . U P D 1
H9BA H 0.9759 -0.0185 0.7349 0.119 Uiso 0.5 1 calc R U P D 1
H9BB H 1.1461 0.0160 0.6957 0.119 Uiso 0.5 1 calc R U P D 1
H9BC H 1.0955 -0.1109 0.7477 0.119 Uiso 0.5 1 calc R U P D 1
C10 C 1.2674(11) -0.0106(10) 0.8505(11) 0.084(2) Uani 0.5 1 d . U P D 2
H10A H 1.2361 -0.1044 0.8432 0.126 Uiso 0.5 1 calc R U P D 2
H10B H 1.3149 0.0061 0.7791 0.126 Uiso 0.5 1 calc R U P D 2
H10C H 1.3406 0.0249 0.9180 0.126 Uiso 0.5 1 calc R U P D 2
C11 C 1.2959(11) 0.0547(10) 0.9016(10) 0.084(2) Uani 0.5 1 d . U P B 1
H11A H 1.3619 0.1239 0.8720 0.101 Uiso 0.5 1 calc R U P B 1
H11B H 1.3233 -0.0295 0.8644 0.101 Uiso 0.5 1 calc R U P B 1
C12 C 1.3244(8) 0.0783(8) 1.0361(10) 0.087(2) Uani 0.5 1 d . U P B 1
H12A H 1.4255 0.0593 1.0550 0.104 Uiso 0.5 1 calc R U P B 1
H12B H 1.3238 0.1706 1.0720 0.104 Uiso 0.5 1 calc R U P B 1
C13 C 0.2413(5) 0.7419(3) 0.5339(3) 0.0651(9) Uani 1 1 d . U . . .
H13A H 0.3342 0.8028 0.5713 0.078 Uiso 0.8 1 calc R U P E 1
H13B H 0.1737 0.7924 0.5023 0.078 Uiso 0.8 1 calc R U P E 1
H13C H 0.2436 0.8362 0.5611 0.078 Uiso 0.2 1 calc R U P F 2
H13D H 0.3483 0.7291 0.5387 0.078 Uiso 0.2 1 calc R U P F 2
C14 C 0.2861(5) 0.6391(5) 0.4320(4) 0.0625(10) Uani 0.8 1 d . U P G 1
H14A H 0.3359 0.6836 0.3728 0.075 Uiso 0.8 1 calc R U P G 1
H14B H 0.3604 0.5938 0.4628 0.075 Uiso 0.8 1 calc R U P G 1
C14A C 0.1944(18) 0.7110(15) 0.4142(13) 0.050(3) Uiso 0.2 1 d . . P G 2
H14C H 0.2769 0.7453 0.3677 0.060 Uiso 0.2 1 calc R U P G 2
H14D H 0.1034 0.7484 0.4008 0.060 Uiso 0.2 1 calc R U P G 2
C15A C 0.2836(18) 0.4951(15) 0.3837(14) 0.050(3) Uiso 0.2 1 d . . P G 2
H15C H 0.3576 0.5579 0.4415 0.060 Uiso 0.2 1 calc R U P G 2
H15D H 0.3297 0.4826 0.3068 0.060 Uiso 0.2 1 calc R U P G 2
C15 C 0.2042(5) 0.4092(4) 0.3276(3) 0.0574(9) Uani 0.8 1 d . U P G 1
H15A H 0.1205 0.3484 0.2772 0.069 Uiso 0.8 1 calc R U P G 1
H15B H 0.2932 0.4229 0.2797 0.069 Uiso 0.8 1 calc R U P G 1
C16 C 0.2450(4) 0.3532(4) 0.4255(3) 0.0676(9) Uani 1 1 d . U . . .
H16A H 0.2466 0.2598 0.3962 0.081 Uiso 0.8 1 calc R U P G 1
H16B H 0.3489 0.3964 0.4583 0.081 Uiso 0.8 1 calc R U P G 1
H16C H 0.1990 0.2830 0.3585 0.081 Uiso 0.2 1 calc R U P G 2
H16D H 0.3398 0.3311 0.4549 0.081 Uiso 0.2 1 calc R U P G 2
C17 C 0.0787(4) 0.5686(5) 0.2704(3) 0.0777(12) Uani 1 1 d . U . . .
H17A H -0.0144 0.6024 0.2916 0.117 Uiso 1 1 calc R U . . .
H17B H 0.1489 0.6327 0.2394 0.117 Uiso 1 1 calc R U . . .
H17C H 0.0529 0.4878 0.2107 0.117 Uiso 1 1 calc R U . . .
H5 H 0.959(5) 0.252(4) 1.067(4) 0.080(12) Uiso 1 1 d . . . . .
H7 H 0.220(5) 0.660(5) 0.656(4) 0.093(16) 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
Cu01 N1 2.027(2) . ?
Cu01 N1 2.027(2) 2_757 ?
Cu01 O6B 2.031(8) . ?
Cu01 O6B 2.031(8) 2_757 ?
Cu01 O5 2.161(2) . ?
Cu01 O5 2.161(2) 2_757 ?
Cu01 O6A 2.294(8) . ?
Cu01 O6A 2.294(8) 2_757 ?
Cu02 O8 2.035(2) 2_566 ?
Cu02 O8 2.035(2) . ?
Cu02 N2 2.037(2) . ?
Cu02 N2 2.037(2) 2_566 ?
Cu02 O7 2.326(2) . ?
Cu02 O7 2.326(2) 2_566 ?
O1 C1 1.220(3) . ?
O2 C1 1.227(3) . ?
O3 C5 1.210(3) . ?
O4 H4 0.8138 . ?
O4 C5 1.237(3) . ?
O4 H4 0.8138 . ?
O5 C6A 1.390(9) . ?
O5 C6B 1.495(8) . ?
O5 H5 0.87(4) . ?
O6A C8B 1.375(10) . ?
O6A H6A 0.8199 . ?
O6B C12 1.450(11) . ?
O6B H6B 0.7756 . ?
O7 C13 1.407(4) . ?
O7 H7 0.72(5) . ?
O8 C16 1.432(4) . ?
O8 H8 0.8501 . ?
N1 C7A 1.393(15) . ?
N1 C9B 1.395(14) . ?
N1 C10 1.476(9) . ?
N1 C11 1.494(10) . ?
N1 C7B 1.554(14) . ?
N1 C9A 1.588(13) . ?
N2 C15A 1.340(15) . ?
N2 C17 1.446(4) . ?
N2 C14 1.448(5) . ?
N2 C15 1.543(5) . ?
N2 C14A 1.700(15) . ?
C1 C2 1.510(3) . ?
C2 C3 1.386(3) . ?
C2 C4 1.400(3) 2_667 ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C2 1.400(3) 2_667 ?
C4 C5 1.506(3) . ?
C6A C7A 1.551(18) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6B C7B 1.438(18) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C9A 1.430(13) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.516(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14A 1.376(15) . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C16 1.640(15) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15 C16 1.435(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu01 N1 180.00(17) . 2_757 ?
N1 Cu01 O6B 86.4(2) . . ?
N1 Cu01 O6B 93.6(2) 2_757 . ?
N1 Cu01 O6B 93.6(2) . 2_757 ?
N1 Cu01 O6B 86.4(2) 2_757 2_757 ?
O6B Cu01 O6B 180.0 . 2_757 ?
N1 Cu01 O5 83.06(9) . . ?
N1 Cu01 O5 96.94(9) 2_757 . ?
O6B Cu01 O5 89.5(3) . . ?
O6B Cu01 O5 90.5(3) 2_757 . ?
N1 Cu01 O5 96.94(9) . 2_757 ?
N1 Cu01 O5 83.06(9) 2_757 2_757 ?
O6B Cu01 O5 90.5(3) . 2_757 ?
O6B Cu01 O5 89.5(3) 2_757 2_757 ?
O5 Cu01 O5 180.0 . 2_757 ?
N1 Cu01 O6A 80.6(2) . . ?
N1 Cu01 O6A 99.4(2) 2_757 . ?
O5 Cu01 O6A 94.9(2) . . ?
O5 Cu01 O6A 85.1(2) 2_757 . ?
N1 Cu01 O6A 99.4(2) . 2_757 ?
N1 Cu01 O6A 80.6(2) 2_757 2_757 ?
O5 Cu01 O6A 85.1(2) . 2_757 ?
O5 Cu01 O6A 94.9(2) 2_757 2_757 ?
O6A Cu01 O6A 180.0(3) . 2_757 ?
O8 Cu02 O8 180.00(7) 2_566 . ?
O8 Cu02 N2 97.11(9) 2_566 . ?
O8 Cu02 N2 82.89(9) . . ?
O8 Cu02 N2 82.89(9) 2_566 2_566 ?
O8 Cu02 N2 97.11(9) . 2_566 ?
N2 Cu02 N2 180.0 . 2_566 ?
O8 Cu02 O7 85.42(8) 2_566 . ?
O8 Cu02 O7 94.58(8) . . ?
N2 Cu02 O7 81.63(9) . . ?
N2 Cu02 O7 98.37(9) 2_566 . ?
O8 Cu02 O7 94.58(8) 2_566 2_566 ?
O8 Cu02 O7 85.42(8) . 2_566 ?
N2 Cu02 O7 98.37(9) . 2_566 ?
N2 Cu02 O7 81.63(9) 2_566 2_566 ?
O7 Cu02 O7 180.0 . 2_566 ?
H4 O4 C5 123.3 . . ?
H4 O4 H4 0.0 . . ?
C5 O4 H4 123.3 . . ?
C6A O5 Cu01 102.1(3) . . ?
C6B O5 Cu01 111.3(3) . . ?
C6A O5 H5 118(3) . . ?
C6B O5 H5 92(3) . . ?
Cu01 O5 H5 119(3) . . ?
C8B O6A Cu01 108.3(6) . . ?
C8B O6A H6A 106.1 . . ?
Cu01 O6A H6A 117.5 . . ?
C12 O6B Cu01 106.3(5) . . ?
C12 O6B H6B 113.1 . . ?
Cu01 O6B H6B 129.2 . . ?
C13 O7 Cu02 101.78(19) . . ?
C13 O7 H7 110(4) . . ?
Cu02 O7 H7 112(4) . . ?
C16 O8 Cu02 112.01(19) . . ?
C16 O8 H8 107.7 . . ?
Cu02 O8 H8 116.9 . . ?
C7A N1 C10 115.8(7) . . ?
C9B N1 C11 112.6(6) . . ?
C9B N1 C7B 107.1(9) . . ?
C11 N1 C7B 109.6(7) . . ?
C7A N1 C9A 108.4(9) . . ?
C10 N1 C9A 103.4(7) . . ?
C7A N1 Cu01 111.0(7) . . ?
C9B N1 Cu01 115.6(6) . . ?
C10 N1 Cu01 112.8(5) . . ?
C11 N1 Cu01 107.7(5) . . ?
C7B N1 Cu01 103.8(6) . . ?
C9A N1 Cu01 104.5(6) . . ?
C15A N2 C17 128.1(7) . . ?
C17 N2 C14 116.7(3) . . ?
C17 N2 C15 103.2(3) . . ?
C14 N2 C15 108.8(3) . . ?
C15A N2 C14A 108.8(9) . . ?
C17 N2 C14A 82.5(6) . . ?
C15A N2 Cu02 113.1(7) . . ?
C17 N2 Cu02 113.6(2) . . ?
C14 N2 Cu02 110.2(2) . . ?
C15 N2 Cu02 103.1(2) . . ?
C14A N2 Cu02 101.5(5) . . ?
O1 C1 O2 124.7(3) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 117.5(2) . . ?
C3 C2 C4 118.8(2) . 2_667 ?
C3 C2 C1 117.8(2) . . ?
C4 C2 C1 123.3(2) 2_667 . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C2 119.0(2) . 2_667 ?
C3 C4 C5 117.2(2) . . ?
C2 C4 C5 123.7(2) 2_667 . ?
O3 C5 O4 124.8(3) . . ?
O3 C5 C4 119.7(3) . . ?
O4 C5 C4 115.4(2) . . ?
O5 C6A C7A 111.1(8) . . ?
O5 C6A H6AA 109.4 . . ?
C7A C6A H6AA 109.4 . . ?
O5 C6A H6AB 109.4 . . ?
C7A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C7B C6B O5 106.9(9) . . ?
C7B C6B H6BA 110.3 . . ?
O5 C6B H6BA 110.3 . . ?
C7B C6B H6BB 110.3 . . ?
O5 C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.6 . . ?
N1 C7A C6A 108.3(11) . . ?
N1 C7A H7AA 110.0 . . ?
C6A C7A H7AA 110.0 . . ?
N1 C7A H7AB 110.0 . . ?
C6A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
C6B C7B N1 116.0(10) . . ?
C6B C7B H7BA 108.3 . . ?
N1 C7B H7BA 108.3 . . ?
C6B C7B H7BB 108.3 . . ?
N1 C7B H7BB 108.3 . . ?
H7BA C7B H7BB 107.4 . . ?
O6A C8B C9A 113.7(9) . . ?
O6A C8B H8BA 108.8 . . ?
C9A C8B H8BA 108.8 . . ?
O6A C8B H8BB 108.8 . . ?
C9A C8B H8BB 108.8 . . ?
H8BA C8B H8BB 107.7 . . ?
C8B C9A N1 111.7(9) . . ?
C8B C9A H9AA 109.3 . . ?
N1 C9A H9AA 109.3 . . ?
C8B C9A H9AB 109.3 . . ?
N1 C9A H9AB 109.3 . . ?
H9AA C9A H9AB 107.9 . . ?
N1 C9B H9BA 109.5 . . ?
N1 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
N1 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 111.3(7) . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O6B C12 C11 109.9(7) . . ?
O6B C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O6B C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14A C13 O7 123.8(7) . . ?
O7 C13 C14 110.8(3) . . ?
O7 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14A C13 H13C 106.4 . . ?
O7 C13 H13C 106.4 . . ?
C14A C13 H13D 106.4 . . ?
O7 C13 H13D 106.4 . . ?
H13C C13 H13D 106.5 . . ?
N2 C14 C13 111.8(3) . . ?
N2 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13 C14A N2 105.8(9) . . ?
C13 C14A H14C 110.6 . . ?
N2 C14A H14C 110.6 . . ?
C13 C14A H14D 110.6 . . ?
N2 C14A H14D 110.6 . . ?
H14C C14A H14D 108.7 . . ?
N2 C15A C16 109.6(10) . . ?
N2 C15A H15C 109.7 . . ?
C16 C15A H15C 109.7 . . ?
N2 C15A H15D 109.7 . . ?
C16 C15A H15D 109.7 . . ?
H15C C15A H15D 108.2 . . ?
C16 C15 N2 110.1(3) . . ?
C16 C15 H15A 109.7 . . ?
N2 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N2 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O8 C16 C15 112.3(3) . . ?
O8 C16 C15A 107.4(6) . . ?
O8 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
O8 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O8 C16 H16C 110.2 . . ?
C15A C16 H16C 110.2 . . ?
O8 C16 H16D 110.2 . . ?
C15A C16 H16D 110.2 . . ?
H16C C16 H16D 108.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.059

