# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

 
data_ZJNU-98
 
_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
 'C21 H14 Cu2 N2 O10' 
_chemical_formula_weight          581.42

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       trigonal
_space_group_IT_number            166
_space_group_name_H-M_alt         'R -3 m :H'
_space_group_name_Hall            '-R 3 2"'
 
_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, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 '-x, -x+y, -z'
 'x-y, -y, -z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+1/3'
 '-x+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, -y+1/3, -z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, -y+2/3, -z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 'x, x-y, z'
 '-x+y, y, z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 
_cell_length_a                    18.7125(10)
_cell_length_b                    18.7125(10)
_cell_length_c                    38.299(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      11614.0(15)
_cell_formula_units_Z             9
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     34905
_cell_measurement_theta_min       2
_cell_measurement_theta_max       27
 
_exptl_crystal_description        block
_exptl_crystal_colour             blue
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.748          
_exptl_crystal_F_000              2628
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.110
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.850
_shelx_estimated_absorpt_T_min    0.883
_shelx_estimated_absorpt_T_max    0.920
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.894
_exptl_absorpt_correction_T_max   0.919
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker D8 VENTURE PHOTON II' 
_diffrn_measurement_method        'omega scans'
_diffrn_reflns_number             35108
_diffrn_reflns_av_unetI/netI      0.0157
_diffrn_reflns_av_R_equivalents   0.0314
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -46
_diffrn_reflns_limit_l_max        49
_diffrn_reflns_theta_min          2.177
_diffrn_reflns_theta_max          27.402
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              3213
_reflns_number_gt                 2882
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3213
_refine_ls_number_parameters      106
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0508
_refine_ls_R_factor_gt            0.0465
_refine_ls_wR_factor_ref          0.2170
_refine_ls_wR_factor_gt           0.2030
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.016
_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
Cu1 Cu 0.85681(2) 0.14319(2) 0.13797(2) 0.0267(2) Uani 1 2 d S T P . .
N1 N 0.5421(17) -0.0969(13) 0.0486(5) 0.085(6) Uani 0.125 1 d D . P A .
H1A H 0.5447 -0.0899 0.0714 0.103 Uiso 0.125 1 calc R U P . .
H1B H 0.5492 -0.1361 0.0394 0.103 Uiso 0.125 1 calc R U P . .
N1A N 0.4656(18) 0.1316(16) 0.0145(7) 0.085(6) Uani 0.125 1 d D . P A 2
H1AA H 0.4503 0.1490 -0.0038 0.103 Uiso 0.125 1 calc R U P A 2
H1AB H 0.4693 0.1541 0.0351 0.103 Uiso 0.125 1 calc R U P A 2
O1 O 0.74385(11) 0.10845(13) 0.12254(4) 0.0455(4) Uani 1 1 d . . . . .
O2 O 0.70466(11) 0.14889(12) 0.17079(5) 0.0431(4) Uani 1 1 d . . . . .
O1W O 0.89022(13) 0.10978(13) 0.08960(10) 0.0895(13) Uani 1 2 d S T P . .
H1WA H 0.8579 0.0609 0.0855 0.134 Uiso 1 1 d R U . . .
C1 C 0.69393(15) 0.11994(16) 0.14001(6) 0.0364(5) Uani 1 1 d . . . . .
C2 C 0.61305(15) 0.09804(16) 0.12296(7) 0.0406(6) Uani 1 1 d . . . . .
C3 C 0.55658(11) 0.1132(2) 0.13987(9) 0.0390(7) Uani 1 2 d S T P . .
H3A H 0.5696 0.1391 0.1629 0.047 Uiso 1 2 d R U P . .
C4 C 0.59862(17) 0.0682(2) 0.08859(8) 0.0538(7) Uani 1 1 d . . . . .
H4A H 0.6383 0.0593 0.0769 0.065 Uiso 1 1 calc R U . . .
C5 C 0.52571(16) 0.0514(3) 0.07139(12) 0.0630(15) Uani 1 2 d S T P . .
C6 C 0.5125(2) 0.0249(5) 0.03399(14) 0.082(2) Uani 1 2 d S T P A .
C7 C 0.5248(6) -0.0387(8) 0.0240(2) 0.107(4) Uani 0.375 1 d D . P . .
H7A H 0.5408 -0.0673 0.0412 0.128 Uiso 0.25 1 d R U P . .
C8 C 0.4862(5) 0.0615(7) 0.01056(19) 0.101(3) Uani 0.375 1 d D . P . .
H8A H 0.4666 0.0967 0.0193 0.121 Uiso 0.25 1 d R U P A .
N2 N 0.5248(6) -0.0387(8) 0.0240(2) 0.107(4) Uani 0.125 1 d . . P . .
N2A N 0.4862(5) 0.0615(7) 0.01056(19) 0.101(3) Uani 0.125 1 d . . 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 O2 1.9589(17) 25_655 ?
Cu1 O2 1.9589(17) 10_545 ?
Cu1 O1 1.9660(16) . ?
Cu1 O1 1.9661(16) 22_665 ?
Cu1 O1W 2.146(3) . ?
Cu1 Cu1 2.6736(6) 25_655 ?
N1 C7 1.592(17) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 H7A 0.6330 . ?
N1A C8 1.548(16) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A H8A 0.6868 . ?
O1 C1 1.252(3) . ?
O2 C1 1.271(3) . ?
O2 Cu1 1.9588(17) 25_655 ?
O1W H1WA 0.8219 . ?
C1 C2 1.505(3) . ?
C2 C3 1.384(3) . ?
C2 C4 1.403(3) . ?
C3 C2 1.384(3) 24_655 ?
C3 H3A 0.9785 . ?
C4 C5 1.402(3) . ?
C4 H4A 0.9500 . ?
C5 C4 1.402(3) 24_655 ?
C5 C6 1.495(6) . ?
C6 C7 1.377(10) . ?
C6 N2 1.377(10) 24_655 ?
C6 C7 1.377(10) 24_655 ?
C6 N2A 1.361(12) 24_655 ?
C6 C8 1.361(12) 24_655 ?
C6 C8 1.361(12) . ?
C7 N2A 1.373(9) 19_655 ?
C7 C8 1.373(9) 19_655 ?
C7 N2 1.653(15) 24_655 ?
C7 C7 1.653(15) 24_655 ?
C7 N2A 1.703(16) 24_655 ?
C7 C8 1.703(16) 24_655 ?
C7 H7A 0.9868 . ?
C8 N2 1.373(9) 19_655 ?
C8 C7 1.373(9) 19_655 ?
C8 N2 1.703(16) 24_655 ?
C8 C7 1.703(16) 24_655 ?
C8 N2A 1.668(14) 24_655 ?
C8 C8 1.668(14) 24_655 ?
C8 H8A 0.9601 . ?
 
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
O2 Cu1 O2 88.78(12) 25_655 10_545 ?
O2 Cu1 O1 167.71(7) 25_655 . ?
O2 Cu1 O1 89.64(9) 10_545 . ?
O2 Cu1 O1 89.64(9) 25_655 22_665 ?
O2 Cu1 O1 167.72(7) 10_545 22_665 ?
O1 Cu1 O1 89.32(13) . 22_665 ?
O2 Cu1 O1W 98.50(10) 25_655 . ?
O2 Cu1 O1W 98.50(10) 10_545 . ?
O1 Cu1 O1W 93.78(11) . . ?
O1 Cu1 O1W 93.78(11) 22_665 . ?
O2 Cu1 Cu1 84.61(5) 25_655 25_655 ?
O2 Cu1 Cu1 84.61(5) 10_545 25_655 ?
O1 Cu1 Cu1 83.11(5) . 25_655 ?
O1 Cu1 Cu1 83.12(5) 22_665 25_655 ?
O1W Cu1 Cu1 175.62(13) . 25_655 ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N1 H7A 13.3 . . ?
H1A N1 H7A 109.5 . . ?
H1B N1 H7A 129.8 . . ?
C8 N1A H1AA 120.0 . . ?
C8 N1A H1AB 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
C8 N1A H8A 23.7 . . ?
H1AA N1A H8A 136.9 . . ?
H1AB N1A H8A 100.6 . . ?
C1 O1 Cu1 123.63(16) . . ?
C1 O2 Cu1 121.82(15) . 25_655 ?
Cu1 O1W H1WA 109.3 . . ?
O1 C1 O2 126.6(2) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 116.20(19) . . ?
C3 C2 C4 120.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C2 C1 118.9(2) . . ?
C2 C3 C2 120.0(3) 24_655 . ?
C2 C3 H3A 120.0 24_655 . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C2 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C2 C4 H4A 119.9 . . ?
C4 C5 C4 118.9(4) 24_655 . ?
C4 C5 C6 120.37(19) 24_655 . ?
C4 C5 C6 120.37(19) . . ?
C7 C6 N2 73.8 . 24_655 ?
C7 C6 C7 73.8(8) . 24_655 ?
N2 C6 C7 0.0 24_655 24_655 ?
C7 C6 N2A 77.0(6) . 24_655 ?
N2 C6 N2A 120.7(6) 24_655 24_655 ?
C7 C6 N2A 120.7(6) 24_655 24_655 ?
C7 C6 C8 77.0(6) . 24_655 ?
N2 C6 C8 120.7(6) 24_655 24_655 ?
C7 C6 C8 120.7(6) 24_655 24_655 ?
N2A C6 C8 0.0 24_655 24_655 ?
C7 C6 C8 120.7(6) . . ?
N2 C6 C8 77.0(6) 24_655 . ?
C7 C6 C8 77.0(6) 24_655 . ?
N2A C6 C8 75.6 24_655 . ?
C8 C6 C8 75.6(8) 24_655 . ?
C7 C6 C5 118.8(6) . . ?
N2 C6 C5 118.8(6) 24_655 . ?
C7 C6 C5 118.8(6) 24_655 . ?
N2A C6 C5 120.5(5) 24_655 . ?
C8 C6 C5 120.5(5) 24_655 . ?
C8 C6 C5 120.5(5) . . ?
C6 C7 N2A 118.2(10) . 19_655 ?
C6 C7 C8 118.2(10) . 19_655 ?
N2A C7 C8 0.0 19_655 19_655 ?
C6 C7 N2 53.1(4) . 24_655 ?
N2A C7 N2 90.3(5) 19_655 24_655 ?
C8 C7 N2 90.3(5) 19_655 24_655 ?
C6 C7 C7 53.1(4) . 24_655 ?
N2A C7 C7 90.3(5) 19_655 24_655 ?
C8 C7 C7 90.3(5) 19_655 24_655 ?
N2 C7 C7 0.0 24_655 24_655 ?
C6 C7 N1 127.3(10) . . ?
N2A C7 N1 114.1(12) 19_655 . ?
C8 C7 N1 114.1(12) 19_655 . ?
N2 C7 N1 123.1(11) 24_655 . ?
C7 C7 N1 123.1(11) 24_655 . ?
C6 C7 N2A 51.1(6) . 24_655 ?
N2A C7 N2A 88.0(10) 19_655 24_655 ?
C8 C7 N2A 88.0(10) 19_655 24_655 ?
N2 C7 N2A 90.2(4) 24_655 24_655 ?
C7 C7 N2A 90.2(4) 24_655 24_655 ?
N1 C7 N2A 137.8(11) . 24_655 ?
C6 C7 C8 51.1(6) . 24_655 ?
N2A C7 C8 88.0 19_655 24_655 ?
C8 C7 C8 88.0(10) 19_655 24_655 ?
N2 C7 C8 90.2(4) 24_655 24_655 ?
C7 C7 C8 90.2(4) 24_655 24_655 ?
N1 C7 C8 137.8(11) . 24_655 ?
N2A C7 C8 0.0 24_655 24_655 ?
C6 C7 H7A 120.6 . . ?
N2A C7 H7A 121.1 19_655 . ?
C8 C7 H7A 121.1 19_655 . ?
N2 C7 H7A 125.1 24_655 . ?
C7 C7 H7A 125.1 24_655 . ?
N1 C7 H7A 8.5 . . ?
N2A C7 H7A 130.3 24_655 . ?
C8 C7 H7A 130.3 24_655 . ?
N2 C8 C7 0.0 19_655 19_655 ?
N2 C8 C6 121.0(9) 19_655 . ?
C7 C8 C6 121.0(9) 19_655 . ?
N2 C8 N1A 107.1(12) 19_655 . ?
C7 C8 N1A 107.1(12) 19_655 . ?
C6 C8 N1A 131.8(10) . . ?
N2 C8 N2 92.0(10) 19_655 24_655 ?
C7 C8 N2 92.0(10) 19_655 24_655 ?
C6 C8 N2 51.9(6) . 24_655 ?
N1A C8 N2 132.3(14) . 24_655 ?
N2 C8 C7 92.0 19_655 24_655 ?
C7 C8 C7 92.0(10) 19_655 24_655 ?
C6 C8 C7 51.9(6) . 24_655 ?
N1A C8 C7 132.3(14) . 24_655 ?
N2 C8 C7 0.0 24_655 24_655 ?
N2 C8 N2A 89.7(5) 19_655 24_655 ?
C7 C8 N2A 89.7(5) 19_655 24_655 ?
C6 C8 N2A 52.2(4) . 24_655 ?
N1A C8 N2A 132.2(11) . 24_655 ?
N2 C8 N2A 89.8(4) 24_655 24_655 ?
C7 C8 N2A 89.8(4) 24_655 24_655 ?
N2 C8 C8 89.7(5) 19_655 24_655 ?
C7 C8 C8 89.7(5) 19_655 24_655 ?
C6 C8 C8 52.2(4) . 24_655 ?
N1A C8 C8 132.2(11) . 24_655 ?
N2 C8 C8 89.8(4) 24_655 24_655 ?
C7 C8 C8 89.8(4) 24_655 24_655 ?
N2A C8 C8 0.0 24_655 24_655 ?
N2 C8 H8A 119.9 19_655 . ?
C7 C8 H8A 119.9 19_655 . ?
C6 C8 H8A 118.3 . . ?
N1A C8 H8A 16.7 . . ?
N2 C8 H8A 117.7 24_655 . ?
C7 C8 H8A 117.7 24_655 . ?
N2A C8 H8A 136.5 24_655 . ?
C8 C8 H8A 136.5 24_655 . ?
 
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 -5.9(4) . . . . ?
Cu1 O1 C1 C2 173.59(18) . . . . ?
Cu1 O2 C1 O1 5.2(4) 25_655 . . . ?
Cu1 O2 C1 C2 -174.30(16) 25_655 . . . ?
O1 C1 C2 C3 -176.5(3) . . . . ?
O2 C1 C2 C3 3.1(4) . . . . ?
O1 C1 C2 C4 -1.5(4) . . . . ?
O2 C1 C2 C4 178.1(3) . . . . ?
C4 C2 C3 C2 0.6(5) . . . 24_655 ?
C1 C2 C3 C2 175.5(2) . . . 24_655 ?
C3 C2 C4 C5 -1.6(6) . . . . ?
C1 C2 C4 C5 -176.6(4) . . . . ?
C2 C4 C5 C4 2.6(8) . . . 24_655 ?
C2 C4 C5 C6 175.9(5) . . . . ?
C4 C5 C6 C7 -136.6(7) 24_655 . . . ?
C4 C5 C6 C7 50.1(9) . . . . ?
C4 C5 C6 N2 -50.1(9) 24_655 . . 24_655 ?
C4 C5 C6 N2 136.6(7) . . . 24_655 ?
C4 C5 C6 C7 -50.1(9) 24_655 . . 24_655 ?
C4 C5 C6 C7 136.6(7) . . . 24_655 ?
C4 C5 C6 N2A 131.9(7) 24_655 . . 24_655 ?
C4 C5 C6 N2A -41.3(9) . . . 24_655 ?
C4 C5 C6 C8 131.9(7) 24_655 . . 24_655 ?
C4 C5 C6 C8 -41.3(9) . . . 24_655 ?
C4 C5 C6 C8 41.3(9) 24_655 . . . ?
C4 C5 C6 C8 -131.9(7) . . . . ?
N2 C6 C7 N2A 66.7(14) 24_655 . . 19_655 ?
C7 C6 C7 N2A 66.7(14) 24_655 . . 19_655 ?
N2A C6 C7 N2A -61.1(10) 24_655 . . 19_655 ?
C8 C6 C7 N2A -61.1(10) 24_655 . . 19_655 ?
C8 C6 C7 N2A 3.1(17) . . . 19_655 ?
C5 C6 C7 N2A -178.9(9) . . . 19_655 ?
N2 C6 C7 C8 66.7(14) 24_655 . . 19_655 ?
C7 C6 C7 C8 66.7(14) 24_655 . . 19_655 ?
N2A C6 C7 C8 -61.1(10) 24_655 . . 19_655 ?
C8 C6 C7 C8 -61.1(10) 24_655 . . 19_655 ?
C8 C6 C7 C8 3.1(17) . . . 19_655 ?
C5 C6 C7 C8 -178.9(9) . . . 19_655 ?
C7 C6 C7 N2 0.0 24_655 . . 24_655 ?
N2A C6 C7 N2 -127.8(5) 24_655 . . 24_655 ?
C8 C6 C7 N2 -127.8(5) 24_655 . . 24_655 ?
C8 C6 C7 N2 -63.5(6) . . . 24_655 ?
C5 C6 C7 N2 114.4(8) . . . 24_655 ?
N2 C6 C7 C7 0.0 24_655 . . 24_655 ?
N2A C6 C7 C7 -127.8(5) 24_655 . . 24_655 ?
C8 C6 C7 C7 -127.8(5) 24_655 . . 24_655 ?
C8 C6 C7 C7 -63.5(6) . . . 24_655 ?
C5 C6 C7 C7 114.4(8) . . . 24_655 ?
N2 C6 C7 N1 -106.6(14) 24_655 . . . ?
C7 C6 C7 N1 -106.6(14) 24_655 . . . ?
N2A C6 C7 N1 125.6(16) 24_655 . . . ?
C8 C6 C7 N1 125.6(16) 24_655 . . . ?
C8 C6 C7 N1 -170.1(14) . . . . ?
C5 C6 C7 N1 7.8(18) . . . . ?
N2 C6 C7 N2A 127.8(5) 24_655 . . 24_655 ?
C7 C6 C7 N2A 127.8(5) 24_655 . . 24_655 ?
C8 C6 C7 N2A 0.000(0) 24_655 . . 24_655 ?
C8 C6 C7 N2A 64.2(9) . . . 24_655 ?
C5 C6 C7 N2A -117.8(5) . . . 24_655 ?
N2 C6 C7 C8 127.8(5) 24_655 . . 24_655 ?
C7 C6 C7 C8 127.8(5) 24_655 . . 24_655 ?
N2A C6 C7 C8 0.000(0) 24_655 . . 24_655 ?
C8 C6 C7 C8 64.2(9) . . . 24_655 ?
C5 C6 C7 C8 -117.8(5) . . . 24_655 ?
C7 C6 C8 N2 -3.2(18) . . . 19_655 ?
N2 C6 C8 N2 -65.2(11) 24_655 . . 19_655 ?
C7 C6 C8 N2 -65.2(11) 24_655 . . 19_655 ?
N2A C6 C8 N2 61.7(13) 24_655 . . 19_655 ?
C8 C6 C8 N2 61.7(13) 24_655 . . 19_655 ?
C5 C6 C8 N2 178.8(10) . . . 19_655 ?
C7 C6 C8 C7 -3.2(18) . . . 19_655 ?
N2 C6 C8 C7 -65.2(11) 24_655 . . 19_655 ?
C7 C6 C8 C7 -65.2(11) 24_655 . . 19_655 ?
N2A C6 C8 C7 61.7(13) 24_655 . . 19_655 ?
C8 C6 C8 C7 61.7(13) 24_655 . . 19_655 ?
C5 C6 C8 C7 178.8(10) . . . 19_655 ?
C7 C6 C8 N1A 178.5(18) . . . . ?
N2 C6 C8 N1A 116.5(19) 24_655 . . . ?
C7 C6 C8 N1A 116.5(19) 24_655 . . . ?
N2A C6 C8 N1A -116.6(18) 24_655 . . . ?
C8 C6 C8 N1A -116.6(18) 24_655 . . . ?
C5 C6 C8 N1A 1(2) . . . . ?
C7 C6 C8 N2 61.9(9) . . . 24_655 ?
C7 C6 C8 N2 0.0 24_655 . . 24_655 ?
N2A C6 C8 N2 126.9(5) 24_655 . . 24_655 ?
C8 C6 C8 N2 126.9(5) 24_655 . . 24_655 ?
C5 C6 C8 N2 -116.0(6) . . . 24_655 ?
C7 C6 C8 C7 61.9(9) . . . 24_655 ?
N2 C6 C8 C7 0.0 24_655 . . 24_655 ?
N2A C6 C8 C7 126.9(5) 24_655 . . 24_655 ?
C8 C6 C8 C7 126.9(5) 24_655 . . 24_655 ?
C5 C6 C8 C7 -116.0(6) . . . 24_655 ?
C7 C6 C8 N2A -64.9(7) . . . 24_655 ?
N2 C6 C8 N2A -126.9(5) 24_655 . . 24_655 ?
C7 C6 C8 N2A -126.9(5) 24_655 . . 24_655 ?
C8 C6 C8 N2A 0.000(1) 24_655 . . 24_655 ?
C5 C6 C8 N2A 117.1(8) . . . 24_655 ?
C7 C6 C8 C8 -64.9(7) . . . 24_655 ?
N2 C6 C8 C8 -126.9(5) 24_655 . . 24_655 ?
C7 C6 C8 C8 -126.9(5) 24_655 . . 24_655 ?
N2A C6 C8 C8 0.000(1) 24_655 . . 24_655 ?
C5 C6 C8 C8 117.1(8) . . . 24_655 ?
 
_refine_diff_density_max    1.007
_refine_diff_density_min   -0.344
_refine_diff_density_rms    0.095




