#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519256
loop_
_publ_author_name
'Eastham, G.'
'Hursthouse, Michael B.'
'Light, Mark E.'
'Kleinhenz, S.'
'Danopoulos, A. A.'
'Tulloch, A. A. D.'
_publ_section_title
;
 catena-((I(1/4)2-3-(Mesityl)-1-((pyrid-2-yl)methyl)imidazol-2-ylidene-C,N)-
 bromo-copper(i) deuterochloroform solvate)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              115
_journal_year                    2000
_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
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9640(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.1826(2)
_cell_length_b                   12.8268(2)
_cell_length_c                   16.4122(3)
_cell_measurement_reflns_used    19095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      0.998
_cell_volume                     2668.12(8)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.1702
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26717
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                3471
_reflns_number_total             7647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-115.cif
_cod_data_source_block           00skl038
_cod_depositor_comments
;
Citation :
Eastham, G. and Hursthouse, Michael B. and Light, Mark E. and 
Kleinhenz, S. and Danopoulos, A. A. and Tulloch, A. A. D. (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/115)

More at:
http://ecrystals.chem.soton.ac.uk/115/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519256
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'
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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) . . . .
