data_00skl038
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             00skl038
_chemical_melting_point           ?
_chemical_formula_moiety         
 'C18 H19 Br1 Cu1 N3, 2(C1 D1 Cl3)'
_chemical_formula_sum
 'C20 H19 Br Cl6 Cu D2 N3'
_chemical_formula_weight          661.56
 
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'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'D'  'D'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    13.1826(2)
_cell_length_b                    12.8268(2)
_cell_length_c                    16.4122(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.9640(10)
_cell_angle_gamma                 90.0000(10)
_cell_volume                      2668.12(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     19095
_cell_measurement_theta_min        0.998
_cell_measurement_theta_max        30.508

 
_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.647
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1312
_exptl_absorpt_coefficient_mu     2.931
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8673
_exptl_absorpt_correction_T_max   0.8673
_exptl_absorpt_process_details      'SORTAV (Blessing, 1997)'

 
_exptl_special_details
;
The crystal was mounted on a glass fibre with silicon grease
in a nitrogen atmosphere.
The crystal-to-detector distance was 40 mm.
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type  
 'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       
 'φ and ω scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          n/a
_diffrn_standards_interval_count  n/a
_diffrn_standards_interval_time   n/a
_diffrn_standards_decay_%         n/a
_diffrn_reflns_number             26717
_diffrn_reflns_av_R_equivalents   0.0926
_diffrn_reflns_av_sigmaI/netI     0.1702
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.61
_diffrn_reflns_theta_max          30.51
_reflns_number_total              7647
_reflns_number_gt                 3471
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'COLLECT (Hooft, 1998)'  
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'  
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material   'PLATON (Spek, 1990)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7647
_refine_ls_number_parameters      364
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1755
_refine_ls_R_factor_gt            0.0560
_refine_ls_wR_factor_ref          0.1528
_refine_ls_wR_factor_gt           0.1144
_refine_ls_goodness_of_fit_ref    0.922
_refine_ls_restrained_S_all       0.922
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Br1 Br 0.16412(4) 0.72075(4) 0.39041(3) 0.03816(17) Uani 1 1 d . . .
Cu1 Cu -0.01480(4) 0.74160(4) 0.31090(3) 0.02674(17) Uani 1 1 d . . .
N3 N -0.2090(3) 0.6719(2) 0.1926(2) 0.0227(8) Uani 1 1 d . . .
C9 C -0.2606(4) 0.5857(3) 0.1479(3) 0.0288(11) Uani 1 1 d . . .
C10 C -0.2545(3) 0.7734(3) 0.1946(3) 0.0243(10) Uani 1 1 d . . .
C11 C -0.2352(3) 0.8504(3) 0.1421(3) 0.0242(10) Uani 1 1 d . . .
C15 C -0.3162(4) 0.7905(3) 0.2497(3) 0.0292(11) Uani 1 1 d . . .
C13 C -0.3387(4) 0.9697(3) 0.2009(3) 0.0302(11) Uani 1 1 d . . .
C12 C -0.2779(4) 0.9483(4) 0.1463(3) 0.0310(12) Uani 1 1 d . . .
C14 C -0.3570(4) 0.8900(4) 0.2513(3) 0.0339(12) Uani 1 1 d . . .
C18 C -0.3822(6) 1.0771(5) 0.2060(5) 0.0471(15) Uani 1 1 d . . .
C1 C -0.1082(3) 0.6487(3) 0.2344(3) 0.0238(10) Uani 1 1 d . . .
C17 C -0.3355(6) 0.7061(5) 0.3062(5) 0.0494(16) Uani 1 1 d . . .
Cl5 Cl 0.46662(12) 0.29809(14) 0.48528(10) 0.0718(5) Uani 1 1 d . . .
Cl3 Cl 0.21846(15) 0.81430(11) 0.18953(9) 0.0713(5) Uani 1 1 d . . .
Cl1 Cl 0.33712(14) 0.94241(14) 0.10208(12) 0.0825(6) Uani 1 1 d . . .
Cl2 Cl 0.11888(14) 0.98318(13) 0.08414(10) 0.0719(5) Uani 1 1 d . . .
Cl6 Cl 0.54837(18) 0.13158(16) 0.59813(15) 0.1121(8) Uani 1 1 d . . .
Cl4 Cl 0.58832(16) 0.1397(2) 0.43499(14) 0.1221(10) Uani 1 1 d . . .
N2 N -0.0983(3) 0.5473(3) 0.2144(2) 0.0238(8) Uani 1 1 d . . .
C6 C 0.0520(3) 0.4748(3) 0.1727(3) 0.0258(10) Uani 1 1 d . . .
C4 C 0.1356(5) 0.5476(5) 0.0749(4) 0.0457(15) Uani 1 1 d . . .
C7 C 0.0000(4) 0.4871(4) 0.2427(3) 0.0265(11) Uani 1 1 d . . .
C8 C -0.1910(4) 0.5083(4) 0.1619(3) 0.0301(11) Uani 1 1 d . . .
C5 C 0.0903(4) 0.5599(4) 0.1394(3) 0.0389(13) Uani 1 1 d . . .
C3 C 0.1436(4) 0.4488(5) 0.0444(3) 0.0453(14) Uani 1 1 d . . .
C20 C 0.5691(4) 0.2096(5) 0.5196(4) 0.0506(15) Uani 1 1 d . . .
C16 C -0.1718(5) 0.8282(5) 0.0796(4) 0.0381(13) Uani 1 1 d . . .
C19 C 0.2161(5) 0.8868(4) 0.0979(3) 0.0506(15) Uani 1 1 d . . .
N1 N 0.0585(3) 0.3777(3) 0.1435(2) 0.0266(9) Uani 1 1 d . . .
C2 C 0.1045(4) 0.3676(4) 0.0798(3) 0.0387(13) Uani 1 1 d . . .
D2 D 0.633(3) 0.248(3) 0.540(2) 0.015(10) Uiso 1 1 d . . .
D1 D 0.199(4) 0.840(3) 0.058(3) 0.032(13) Uiso 1 1 d . . .
H16A H -0.168(4) 0.881(5) 0.059(3) 0.06(2) Uiso 1 1 d . . .
H16B H -0.210(4) 0.776(4) 0.038(3) 0.063(18) Uiso 1 1 d . . .
H16C H -0.105(4) 0.798(4) 0.106(3) 0.044(15) Uiso 1 1 d . . .
H18B H -0.443(5) 1.084(5) 0.166(4) 0.07(2) Uiso 1 1 d . . .
H12 H -0.270(3) 0.998(3) 0.120(2) 0.006(10) Uiso 1 1 d . . .
H8 H -0.194(3) 0.442(3) 0.143(2) 0.027(12) Uiso 1 1 d . . .
H17A H -0.377(5) 0.728(4) 0.340(4) 0.064(18) Uiso 1 1 d . . .
H9 H -0.329(4) 0.594(3) 0.113(3) 0.036(14) Uiso 1 1 d . . .
H17C H -0.271(5) 0.684(5) 0.349(4) 0.09(2) Uiso 1 1 d . . .
H17B H -0.377(5) 0.657(4) 0.277(4) 0.06(2) Uiso 1 1 d . . .
H18A H -0.355(5) 1.124(5) 0.180(4) 0.07(2) Uiso 1 1 d . . .
H14 H -0.388(4) 0.907(4) 0.293(3) 0.061(17) Uiso 1 1 d . . .
H2 H 0.102(3) 0.294(3) 0.056(2) 0.021(11) Uiso 1 1 d . . .
H7B H 0.043(4) 0.521(3) 0.287(3) 0.032(13) Uiso 1 1 d . . .
H18C H -0.412(6) 1.088(6) 0.256(5) 0.14(3) Uiso 1 1 d . . .
H3 H 0.172(4) 0.436(4) -0.003(3) 0.055(16) Uiso 1 1 d . . .
H4 H 0.161(4) 0.591(4) 0.055(3) 0.054(19) Uiso 1 1 d . . .
H7A H -0.018(3) 0.421(3) 0.265(2) 0.028(12) Uiso 1 1 d . . .
H5 H 0.083(3) 0.622(3) 0.159(3) 0.026(13) 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
Br1 Cu1 2.3758(7) . ?
Cu1 C1 1.914(4) . ?
Cu1 N1 2.044(3) 2 ?
N3 C1 1.351(5) . ?
N3 C9 1.396(5) . ?
N3 C10 1.438(5) . ?
C9 H9 0.93(4) . ?
C9 C8 1.328(7) . ?
C10 C11 1.378(6) . ?
C10 C15 1.391(6) . ?
C11 C12 1.386(6) . ?
C11 C16 1.517(7) . ?
C15 C14 1.388(6) . ?
C15 C17 1.492(7) . ?
C13 C14 1.377(6) . ?
C13 C12 1.384(6) . ?
C13 C18 1.503(7) . ?
C12 H12 0.79(4) . ?
C14 H14 0.92(5) . ?
C18 H18A 0.87(6) . ?
C18 H18B 0.89(6) . ?
C18 H18C 1.02(8) . ?
C1 N2 1.356(5) . ?
C17 H17B 0.89(6) . ?
C17 H17A 0.93(6) . ?
C17 H17C 0.98(7) . ?
Cl5 C20 1.735(6) . ?
Cl3 C19 1.762(6) . ?
Cl1 C19 1.732(6) . ?
Cl2 C19 1.750(6) . ?
Cl6 C20 1.713(6) . ?
Cl4 C20 1.729(6) . ?
N2 C8 1.382(6) . ?
N2 C7 1.470(5) . ?
C6 N1 1.346(5) . ?
C6 C5 1.379(6) . ?
C6 C7 1.498(6) . ?
C4 H4 0.77(5) . ?
C4 C5 1.359(7) . ?
C4 C3 1.377(8) . ?
C7 H7B 0.89(5) . ?
C7 H7A 0.98(4) . ?
C8 H8 0.89(4) . ?
C5 H5 0.88(4) . ?
C3 H3 0.97(5) . ?
C3 C2 1.361(7) . ?
C20 D2 0.96(4) . ?
C16 H16A 0.77(6) . ?
C16 H16C 0.95(5) . ?
C16 H16B 1.00(6) . ?
C19 D1 0.87(4) . ?
N1 C2 1.351(6) . ?
N1 Cu1 2.044(3) 2_545 ?
C2 H2 1.02(4) . ?
 
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
C1 Cu1 N1 125.24(16) . 2 ?
C1 Cu1 Br1 130.73(13) . . ?
N1 Cu1 Br1 103.43(10) 2 . ?
C1 N3 C9 111.2(4) . . ?
C1 N3 C10 123.1(3) . . ?
C9 N3 C10 125.7(4) . . ?
H9 C9 C8 134(3) . . ?
H9 C9 N3 119(3) . . ?
C8 C9 N3 106.7(4) . . ?
C11 C10 C15 122.4(4) . . ?
C11 C10 N3 119.0(4) . . ?
C15 C10 N3 118.6(4) . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 C16 121.2(4) . . ?
C12 C11 C16 120.7(4) . . ?
C14 C15 C10 117.1(4) . . ?
C14 C15 C17 121.5(5) . . ?
C10 C15 C17 121.3(4) . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 C18 120.9(5) . . ?
C12 C13 C18 121.0(5) . . ?
H12 C12 C13 113(3) . . ?
H12 C12 C11 125(3) . . ?
C13 C12 C11 121.9(5) . . ?
H14 C14 C13 117(3) . . ?
H14 C14 C15 119(3) . . ?
C13 C14 C15 122.5(4) . . ?
H18A C18 H18B 89(5) . . ?
H18A C18 H18C 128(6) . . ?
H18B C18 H18C 96(5) . . ?
H18A C18 C13 113(4) . . ?
H18B C18 C13 109(4) . . ?
H18C C18 C13 114(4) . . ?
N3 C1 N2 103.6(4) . . ?
N3 C1 Cu1 124.2(3) . . ?
N2 C1 Cu1 132.0(3) . . ?
H17B C17 H17A 100(5) . . ?
H17B C17 H17C 118(5) . . ?
H17A C17 H17C 102(5) . . ?
H17B C17 C15 111(4) . . ?
H17A C17 C15 112(3) . . ?
H17C C17 C15 113(4) . . ?
C1 N2 C8 111.8(4) . . ?
C1 N2 C7 124.2(4) . . ?
C8 N2 C7 124.0(4) . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C7 117.3(4) . . ?
C5 C6 C7 121.0(4) . . ?
H4 C4 C5 126(4) . . ?
H4 C4 C3 115(4) . . ?
C5 C4 C3 119.0(5) . . ?
H7B C7 H7A 106(4) . . ?
H7B C7 N2 108(3) . . ?
H7A C7 N2 107(2) . . ?
H7B C7 C6 110(3) . . ?
H7A C7 C6 114(2) . . ?
N2 C7 C6 111.3(3) . . ?
H8 C8 C9 133(3) . . ?
H8 C8 N2 120(3) . . ?
C9 C8 N2 106.7(4) . . ?
H5 C5 C4 121(3) . . ?
H5 C5 C6 119(3) . . ?
C4 C5 C6 120.2(5) . . ?
H3 C3 C2 119(3) . . ?
H3 C3 C4 123(3) . . ?
C2 C3 C4 118.2(5) . . ?
Cl6 C20 Cl4 113.0(3) . . ?
Cl6 C20 Cl5 110.8(3) . . ?
Cl4 C20 Cl5 110.6(3) . . ?
Cl6 C20 D2 111(2) . . ?
Cl4 C20 D2 104(2) . . ?
Cl5 C20 D2 108(2) . . ?
H16A C16 H16C 114(5) . . ?
H16A C16 H16B 112(5) . . ?
H16C C16 H16B 106(4) . . ?
H16A C16 C11 104(4) . . ?
H16C C16 C11 112(3) . . ?
H16B C16 C11 109(3) . . ?
Cl1 C19 Cl2 110.4(3) . . ?
Cl1 C19 Cl3 112.6(3) . . ?
Cl2 C19 Cl3 108.9(3) . . ?
Cl1 C19 D1 111(3) . . ?
Cl2 C19 D1 111(3) . . ?
Cl3 C19 D1 102(3) . . ?
C6 N1 C2 116.8(4) . . ?
C6 N1 Cu1 127.4(3) . 2_545 ?
C2 N1 Cu1 115.7(3) . 2_545 ?
H2 C2 N1 114(2) . . ?
H2 C2 C3 122(2) . . ?
N1 C2 C3 124.0(5) . . ?
 
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
C1 N3 C9 H9 -175(3) . . . . ?
C10 N3 C9 H9 4(3) . . . . ?
C1 N3 C9 C8 -0.2(5) . . . . ?
C10 N3 C9 C8 179.2(4) . . . . ?
C1 N3 C10 C11 81.0(5) . . . . ?
C9 N3 C10 C11 -98.3(5) . . . . ?
C1 N3 C10 C15 -98.8(5) . . . . ?
C9 N3 C10 C15 81.9(5) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
N3 C10 C11 C12 -178.7(4) . . . . ?
C15 C10 C11 C16 -177.0(5) . . . . ?
N3 C10 C11 C16 3.2(7) . . . . ?
C11 C10 C15 C14 -1.2(7) . . . . ?
N3 C10 C15 C14 178.6(4) . . . . ?
C11 C10 C15 C17 -179.6(5) . . . . ?
N3 C10 C15 C17 0.2(7) . . . . ?
C14 C13 C12 H12 -179(3) . . . . ?
C18 C13 C12 H12 0(3) . . . . ?
C14 C13 C12 C11 -0.7(7) . . . . ?
C18 C13 C12 C11 178.5(5) . . . . ?
C10 C11 C12 H12 178(3) . . . . ?
C16 C11 C12 H12 -4(3) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C16 C11 C12 C13 178.0(5) . . . . ?
C12 C13 C14 H14 171(4) . . . . ?
C18 C13 C14 H14 -9(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C18 C13 C14 C15 -178.6(5) . . . . ?
C10 C15 C14 H14 -169(4) . . . . ?
C17 C15 C14 H14 9(4) . . . . ?
C10 C15 C14 C13 0.3(7) . . . . ?
C17 C15 C14 C13 178.7(5) . . . . ?
C14 C13 C18 H18A 167(5) . . . . ?
C12 C13 C18 H18A -12(5) . . . . ?
C14 C13 C18 H18B -95(4) . . . . ?
C12 C13 C18 H18B 86(4) . . . . ?
C14 C13 C18 H18C 11(5) . . . . ?
C12 C13 C18 H18C -168(5) . . . . ?
C9 N3 C1 N2 0.3(4) . . . . ?
C10 N3 C1 N2 -179.1(3) . . . . ?
C9 N3 C1 Cu1 -174.2(3) . . . . ?
C10 N3 C1 Cu1 6.4(5) . . . . ?
N1 Cu1 C1 N3 11.0(4) 2 . . . ?
Br1 Cu1 C1 N3 -179.4(2) . . . . ?
N1 Cu1 C1 N2 -161.9(3) 2 . . . ?
Br1 Cu1 C1 N2 7.7(5) . . . . ?
C14 C15 C17 H17B 111(4) . . . . ?
C10 C15 C17 H17B -70(4) . . . . ?
C14 C15 C17 H17A 1(4) . . . . ?
C10 C15 C17 H17A 179(4) . . . . ?
C14 C15 C17 H17C -113(4) . . . . ?
C10 C15 C17 H17C 65(4) . . . . ?
N3 C1 N2 C8 -0.4(4) . . . . ?
Cu1 C1 N2 C8 173.6(3) . . . . ?
N3 C1 N2 C7 177.6(3) . . . . ?
Cu1 C1 N2 C7 -8.4(6) . . . . ?
C1 N2 C7 H7B 18(3) . . . . ?
C8 N2 C7 H7B -164(3) . . . . ?
C1 N2 C7 H7A 132(2) . . . . ?
C8 N2 C7 H7A -50(2) . . . . ?
C1 N2 C7 C6 -103.3(5) . . . . ?
C8 N2 C7 C6 74.5(5) . . . . ?
N1 C6 C7 H7B 126(3) . . . . ?
C5 C6 C7 H7B -55(3) . . . . ?
N1 C6 C7 H7A 6(3) . . . . ?
C5 C6 C7 H7A -174(3) . . . . ?
N1 C6 C7 N2 -114.6(4) . . . . ?
C5 C6 C7 N2 64.7(6) . . . . ?
H9 C9 C8 H8 -4(5) . . . . ?
N3 C9 C8 H8 -178(4) . . . . ?
H9 C9 C8 N2 174(4) . . . . ?
N3 C9 C8 N2 -0.1(5) . . . . ?
C1 N2 C8 H8 178(3) . . . . ?
C7 N2 C8 H8 0(3) . . . . ?
C1 N2 C8 C9 0.3(5) . . . . ?
C7 N2 C8 C9 -177.7(4) . . . . ?
H4 C4 C5 H5 5(6) . . . . ?
C3 C4 C5 H5 -178(3) . . . . ?
H4 C4 C5 C6 -177(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
N1 C6 C5 H5 178(3) . . . . ?
C7 C6 C5 H5 -1(3) . . . . ?
N1 C6 C5 C4 0.4(8) . . . . ?
C7 C6 C5 C4 -178.9(5) . . . . ?
H4 C4 C3 H3 -6(6) . . . . ?
C5 C4 C3 H3 177(4) . . . . ?
H4 C4 C3 C2 177(4) . . . . ?
C5 C4 C3 C2 0.6(8) . . . . ?
C10 C11 C16 H16A -177(4) . . . . ?
C12 C11 C16 H16A 5(5) . . . . ?
C10 C11 C16 H16C -54(3) . . . . ?
C12 C11 C16 H16C 128(3) . . . . ?
C10 C11 C16 H16B 63(3) . . . . ?
C12 C11 C16 H16B -115(3) . . . . ?
C5 C6 N1 C2 0.0(7) . . . . ?
C7 C6 N1 C2 179.3(4) . . . . ?
C5 C6 N1 Cu1 176.0(3) . . . 2_545 ?
C7 C6 N1 Cu1 -4.7(6) . . . 2_545 ?
C6 N1 C2 H2 -175(3) . . . . ?
Cu1 N1 C2 H2 9(3) 2_545 . . . ?
C6 N1 C2 C3 -0.1(7) . . . . ?
Cu1 N1 C2 C3 -176.5(4) 2_545 . . . ?
H3 C3 C2 H2 -3(4) . . . . ?
C4 C3 C2 H2 174(3) . . . . ?
H3 C3 C2 N1 -177(3) . . . . ?
C4 C3 C2 N1 -0.2(8) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.937
_diffrn_reflns_theta_full              30.51
_diffrn_measured_fraction_theta_full   0.937
_refine_diff_density_max    1.341
_refine_diff_density_min   -0.710
_refine_diff_density_rms    0.187
