#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006623.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_7006623
loop_
_publ_author_name
'Krummenacher, Ivo'
'Rüegger, Heinz'
'Breher, Frank'
_publ_section_title
;
 Coinage metal complexes of tris(pyrazolyl)methanide [C(3,5-Me2pz)3]-:
 kappa3-coordination vs. backbone functionalisation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1073
_journal_page_last               1081
_journal_paper_doi               10.1039/b512309g
_journal_year                    2006
_chemical_formula_moiety         'C19 H30 Cu N6 O3 P'
_chemical_formula_sum            'C19 H30 Cu N6 O3 P'
_chemical_formula_weight         485.00
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.346(5)
_cell_angle_beta                 104.986(5)
_cell_angle_gamma                112.169(5)
_cell_formula_units_Z            2
_cell_length_a                   10.392(2)
_cell_length_b                   11.069(3)
_cell_length_c                   11.705(3)
_cell_measurement_temperature    250(2)
_cell_volume                     1171.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 for Windows'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker Apex with CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9733
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8281
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0593
_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)+(0.0977P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                4829
_reflns_number_total             6546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512309g.txt
_cod_data_source_block           C(Mepz)3CuP(OMe)3
_cod_original_cell_volume        1171.4(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.75179(4) 0.06645(4) 0.28187(3) 0.04142(14) Uani 1 1 d . . .
P1 P 0.93718(9) 0.24595(9) 0.30060(9) 0.0539(2) Uani 1 1 d . . .
N2 N 0.7501(2) -0.1179(2) 0.2130(2) 0.0383(5) Uani 1 1 d . . .
N4 N 0.5314(2) -0.0080(2) 0.18959(19) 0.0374(5) Uani 1 1 d . . .
N3 N 0.4559(3) -0.1392(3) 0.1916(2) 0.0414(5) Uani 1 1 d . . .
N1 N 0.6343(2) -0.2258(2) 0.2226(2) 0.0397(5) Uani 1 1 d . . .
N6 N 0.6919(3) -0.0058(3) 0.4241(2) 0.0479(6) Uani 1 1 d . . .
N5 N 0.5873(3) -0.1351(3) 0.3905(2) 0.0492(6) Uani 1 1 d . . .
C23 C 0.4360(3) 0.0250(3) 0.1154(2) 0.0391(6) Uani 1 1 d . . .
C22 C 0.2999(3) -0.0855(3) 0.0669(2) 0.0449(7) Uani 1 1 d . . .
H22 H 0.2143 -0.0890 0.0116 0.054 Uiso 1 1 calc R . .
C21 C 0.3153(3) -0.1883(3) 0.1159(2) 0.0436(6) Uani 1 1 d . . .
C13 C 0.8255(3) -0.1686(3) 0.1653(2) 0.0415(6) Uani 1 1 d . . .
C12 C 0.7604(4) -0.3078(3) 0.1437(3) 0.0520(7) Uani 1 1 d . . .
H12 H 0.7933 -0.3674 0.1106 0.062 Uiso 1 1 calc R . .
C1 C 0.5199(3) -0.2128(3) 0.2651(3) 0.0446(6) Uani 1 1 d . . .
C11 C 0.6387(4) -0.3409(3) 0.1801(3) 0.0489(7) Uani 1 1 d . . .
O1 O 1.0672(3) 0.2997(3) 0.4266(3) 0.0809(9) Uani 1 1 d . . .
C33 C 0.7184(4) 0.0357(4) 0.5431(3) 0.0621(10) Uani 1 1 d . . .
C24 C 0.4789(4) 0.1625(3) 0.0961(3) 0.0488(7) Uani 1 1 d . . .
H24A H 0.4695 0.2185 0.1604 0.073 Uiso 1 1 calc R . .
H24B H 0.4153 0.1603 0.0181 0.073 Uiso 1 1 calc R . .
H24C H 0.5800 0.1990 0.0970 0.073 Uiso 1 1 calc R . .
O2 O 1.0152(3) 0.2362(3) 0.2016(3) 0.0753(8) Uani 1 1 d . . .
C31 C 0.5512(4) -0.1737(5) 0.4877(3) 0.0669(11) Uani 1 1 d . . .
C32 C 0.6334(5) -0.0659(5) 0.5856(3) 0.0735(13) Uani 1 1 d . . .
H32 H 0.6318 -0.0622 0.6658 0.088 Uiso 1 1 calc R . .
C20 C 0.2081(4) -0.3298(4) 0.0938(3) 0.0617(9) Uani 1 1 d . . .
H20A H 0.2287 -0.3871 0.0392 0.093 Uiso 1 1 calc R . .
H20B H 0.1093 -0.3376 0.0575 0.093 Uiso 1 1 calc R . .
H20C H 0.2162 -0.3570 0.1704 0.093 Uiso 1 1 calc R . .
C14 C 0.9580(4) -0.0820(4) 0.1374(4) 0.0605(9) Uani 1 1 d . . .
H14A H 0.9283 -0.0437 0.0702 0.091 Uiso 1 1 calc R . .
H14B H 1.0071 -0.1356 0.1154 0.091 Uiso 1 1 calc R . .
H14C H 1.0247 -0.0105 0.2084 0.091 Uiso 1 1 calc R . .
C10 C 0.5278(5) -0.4748(4) 0.1788(5) 0.0760(11) Uani 1 1 d . . .
H10A H 0.5470 -0.4899 0.2603 0.114 Uiso 1 1 calc R . .
H10B H 0.5340 -0.5441 0.1249 0.114 Uiso 1 1 calc R . .
H10C H 0.4301 -0.4777 0.1502 0.114 Uiso 1 1 calc R . .
O3 O 0.9260(4) 0.3837(3) 0.2865(5) 0.1185(15) Uani 1 1 d . . .
C30 C 0.4449(5) -0.3126(6) 0.4790(5) 0.0946(17) Uani 1 1 d . . .
H30A H 0.3602 -0.3406 0.4064 0.142 Uiso 1 1 calc R . .
H30B H 0.4133 -0.3145 0.5501 0.142 Uiso 1 1 calc R . .
H30C H 0.4918 -0.3731 0.4748 0.142 Uiso 1 1 calc R . .
C100 C 1.1093(5) 0.2010(6) 0.4792(4) 0.0993(18) Uani 1 1 d . . .
H10D H 1.0225 0.1176 0.4614 0.149 Uiso 1 1 calc R . .
H10E H 1.1547 0.2345 0.5666 0.149 Uiso 1 1 calc R . .
H10F H 1.1785 0.1855 0.4446 0.149 Uiso 1 1 calc R . .
C200 C 1.1536(5) 0.3369(5) 0.2082(6) 0.112(2) Uani 1 1 d . . .
H20D H 1.1395 0.3835 0.1438 0.168 Uiso 1 1 calc R . .
H20E H 1.2186 0.2954 0.1987 0.168 Uiso 1 1 calc R . .
H20F H 1.1968 0.4003 0.2864 0.168 Uiso 1 1 calc R . .
C300 C 0.8483(7) 0.4325(6) 0.3349(6) 0.115(2) Uani 1 1 d . . .
H30D H 0.7495 0.3633 0.3158 0.172 Uiso 1 1 calc R . .
H30E H 0.8440 0.5079 0.3017 0.172 Uiso 1 1 calc R . .
H30F H 0.8948 0.4620 0.4224 0.172 Uiso 1 1 calc R . .
C34 C 0.8248(5) 0.1745(5) 0.6101(3) 0.0834(14) Uani 1 1 d . . .
H34A H 0.9192 0.1750 0.6506 0.125 Uiso 1 1 calc R . .
H34B H 0.7890 0.2068 0.6701 0.125 Uiso 1 1 calc R . .
H34C H 0.8359 0.2323 0.5534 0.125 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
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
N4 Cu1 N6 86.33(9) . . ?
N4 Cu1 N2 89.66(9) . . ?
N6 Cu1 N2 90.01(10) . . ?
N4 Cu1 P1 134.52(7) . . ?
N6 Cu1 P1 125.08(9) . . ?
N2 Cu1 P1 118.67(7) . . ?
O1 P1 O2 104.05(17) . . ?
O1 P1 O3 98.6(2) . . ?
O2 P1 O3 97.9(2) . . ?
O1 P1 Cu1 116.69(14) . . ?
O2 P1 Cu1 113.59(11) . . ?
O3 P1 Cu1 122.82(15) . . ?
C13 N2 N1 106.0(2) . . ?
C13 N2 Cu1 141.6(2) . . ?
N1 N2 Cu1 112.32(15) . . ?
C23 N4 N3 106.5(2) . . ?
C23 N4 Cu1 140.1(2) . . ?
N3 N4 Cu1 112.92(15) . . ?
C21 N3 N4 110.2(2) . . ?
C21 N3 C1 125.9(3) . . ?
N4 N3 C1 124.0(2) . . ?
C11 N1 N2 110.5(2) . . ?
C11 N1 C1 126.0(3) . . ?
N2 N1 C1 123.3(2) . . ?
C33 N6 N5 106.1(3) . . ?
C33 N6 Cu1 140.0(3) . . ?
N5 N6 Cu1 113.77(17) . . ?
C31 N5 N6 110.2(3) . . ?
C31 N5 C1 126.6(3) . . ?
N6 N5 C1 123.1(2) . . ?
N4 C23 C22 109.8(3) . . ?
N4 C23 C24 121.1(3) . . ?
C22 C23 C24 129.0(2) . . ?
C21 C22 C23 106.6(2) . . ?
C21 C22 H22 126.7 . . ?
C23 C22 H22 126.7 . . ?
N3 C21 C22 106.9(3) . . ?
N3 C21 C20 122.9(3) . . ?
C22 C21 C20 130.1(3) . . ?
N2 C13 C12 110.2(3) . . ?
N2 C13 C14 121.8(3) . . ?
C12 C13 C14 127.9(3) . . ?
C11 C12 C13 106.3(3) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
N1 C1 N3 108.6(2) . . ?
N1 C1 N5 108.2(2) . . ?
N3 C1 N5 108.4(2) . . ?
N1 C11 C12 106.9(3) . . ?
N1 C11 C10 122.9(3) . . ?
C12 C11 C10 130.2(3) . . ?
C100 O1 P1 117.3(3) . . ?
N6 C33 C32 110.1(4) . . ?
N6 C33 C34 121.0(4) . . ?
C32 C33 C34 128.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C200 O2 P1 122.9(3) . . ?
N5 C31 C32 107.0(4) . . ?
N5 C31 C30 121.9(4) . . ?
C32 C31 C30 131.0(3) . . ?
C31 C32 C33 106.5(3) . . ?
C31 C32 H32 126.8 . . ?
C33 C32 H32 126.8 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C300 O3 P1 124.9(4) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C100 H10D 109.5 . . ?
O1 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O1 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O2 C200 H20D 109.5 . . ?
O2 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
O2 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O3 C300 H30D 109.5 . . ?
O3 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
O3 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 N4 2.047(2) . ?
Cu1 N6 2.062(2) . ?
Cu1 N2 2.102(2) . ?
Cu1 P1 2.1222(10) . ?
P1 O1 1.588(3) . ?
P1 O2 1.593(3) . ?
P1 O3 1.595(3) . ?
N2 C13 1.315(3) . ?
N2 N1 1.379(3) . ?
N4 C23 1.330(3) . ?
N4 N3 1.372(3) . ?
N3 C21 1.356(4) . ?
N3 C1 1.454(3) . ?
N1 C11 1.338(4) . ?
N1 C1 1.448(3) . ?
N6 C33 1.338(4) . ?
N6 N5 1.365(4) . ?
N5 C31 1.351(4) . ?
N5 C1 1.456(4) . ?
C23 C22 1.394(4) . ?
C23 C24 1.478(4) . ?
C22 C21 1.372(4) . ?
C22 H22 0.9400 . ?
C21 C20 1.485(5) . ?
C13 C12 1.391(4) . ?
C13 C14 1.493(4) . ?
C12 C11 1.371(5) . ?
C12 H12 0.9400 . ?
C11 C10 1.490(5) . ?
O1 C100 1.461(6) . ?
C33 C32 1.376(6) . ?
C33 C34 1.483(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
O2 C200 1.425(5) . ?
C31 C32 1.375(6) . ?
C31 C30 1.490(7) . ?
C32 H32 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
O3 C300 1.327(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C200 H20D 0.9700 . ?
C200 H20E 0.9700 . ?
C200 H20F 0.9700 . ?
C300 H30D 0.9700 . ?
C300 H30E 0.9700 . ?
C300 H30F 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
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
N4 Cu1 P1 O1 148.34(15) . . . . ?
N6 Cu1 P1 O1 22.83(16) . . . . ?
N2 Cu1 P1 O1 -89.77(15) . . . . ?
N4 Cu1 P1 O2 -90.58(16) . . . . ?
N6 Cu1 P1 O2 143.91(16) . . . . ?
N2 Cu1 P1 O2 31.31(15) . . . . ?
N4 Cu1 P1 O3 26.8(3) . . . . ?
N6 Cu1 P1 O3 -98.8(2) . . . . ?
N2 Cu1 P1 O3 148.6(2) . . . . ?
N4 Cu1 N2 C13 136.5(3) . . . . ?
N6 Cu1 N2 C13 -137.2(3) . . . . ?
P1 Cu1 N2 C13 -6.3(3) . . . . ?
N4 Cu1 N2 N1 -46.29(17) . . . . ?
N6 Cu1 N2 N1 40.04(17) . . . . ?
P1 Cu1 N2 N1 170.97(13) . . . . ?
N6 Cu1 N4 C23 139.0(3) . . . . ?
N2 Cu1 N4 C23 -131.0(3) . . . . ?
P1 Cu1 N4 C23 0.9(3) . . . . ?
N6 Cu1 N4 N3 -50.59(17) . . . . ?
N2 Cu1 N4 N3 39.45(17) . . . . ?
P1 Cu1 N4 N3 171.29(13) . . . . ?
C23 N4 N3 C21 1.9(3) . . . . ?
Cu1 N4 N3 C21 -171.72(17) . . . . ?
C23 N4 N3 C1 -178.1(2) . . . . ?
Cu1 N4 N3 C1 8.3(3) . . . . ?
C13 N2 N1 C11 -0.6(3) . . . . ?
Cu1 N2 N1 C11 -178.77(19) . . . . ?
C13 N2 N1 C1 -176.4(2) . . . . ?
Cu1 N2 N1 C1 5.3(3) . . . . ?
N4 Cu1 N6 C33 -127.9(3) . . . . ?
N2 Cu1 N6 C33 142.4(3) . . . . ?
P1 Cu1 N6 C33 16.5(3) . . . . ?
N4 Cu1 N6 N5 48.09(18) . . . . ?
N2 Cu1 N6 N5 -41.57(18) . . . . ?
P1 Cu1 N6 N5 -167.47(14) . . . . ?
C33 N6 N5 C31 -1.0(3) . . . . ?
Cu1 N6 N5 C31 -178.35(19) . . . . ?
C33 N6 N5 C1 175.0(2) . . . . ?
Cu1 N6 N5 C1 -2.3(3) . . . . ?
N3 N4 C23 C22 -1.5(3) . . . . ?
Cu1 N4 C23 C22 169.3(2) . . . . ?
N3 N4 C23 C24 177.2(2) . . . . ?
Cu1 N4 C23 C24 -12.0(4) . . . . ?
N4 C23 C22 C21 0.7(3) . . . . ?
C24 C23 C22 C21 -178.0(3) . . . . ?
N4 N3 C21 C22 -1.5(3) . . . . ?
C1 N3 C21 C22 178.6(2) . . . . ?
N4 N3 C21 C20 177.0(3) . . . . ?
C1 N3 C21 C20 -3.0(4) . . . . ?
C23 C22 C21 N3 0.5(3) . . . . ?
C23 C22 C21 C20 -177.8(3) . . . . ?
N1 N2 C13 C12 0.1(3) . . . . ?
Cu1 N2 C13 C12 177.4(2) . . . . ?
N1 N2 C13 C14 178.2(3) . . . . ?
Cu1 N2 C13 C14 -4.5(5) . . . . ?
N2 C13 C12 C11 0.4(4) . . . . ?
C14 C13 C12 C11 -177.5(3) . . . . ?
C11 N1 C1 N3 -120.7(3) . . . . ?
N2 N1 C1 N3 54.5(3) . . . . ?
C11 N1 C1 N5 121.8(3) . . . . ?
N2 N1 C1 N5 -63.0(3) . . . . ?
C21 N3 C1 N1 115.3(3) . . . . ?
N4 N3 C1 N1 -64.7(3) . . . . ?
C21 N3 C1 N5 -127.3(3) . . . . ?
N4 N3 C1 N5 52.7(3) . . . . ?
C31 N5 C1 N1 -123.1(3) . . . . ?
N6 N5 C1 N1 61.5(3) . . . . ?
C31 N5 C1 N3 119.2(3) . . . . ?
N6 N5 C1 N3 -56.1(3) . . . . ?
N2 N1 C11 C12 0.8(3) . . . . ?
C1 N1 C11 C12 176.6(3) . . . . ?
N2 N1 C11 C10 179.9(3) . . . . ?
C1 N1 C11 C10 -4.3(5) . . . . ?
C13 C12 C11 N1 -0.8(3) . . . . ?
C13 C12 C11 C10 -179.8(4) . . . . ?
O2 P1 O1 C100 -83.2(3) . . . . ?
O3 P1 O1 C100 176.4(4) . . . . ?
Cu1 P1 O1 C100 42.8(4) . . . . ?
N5 N6 C33 C32 0.8(3) . . . . ?
Cu1 N6 C33 C32 177.0(2) . . . . ?
N5 N6 C33 C34 -178.4(3) . . . . ?
Cu1 N6 C33 C34 -2.2(5) . . . . ?
O1 P1 O2 C200 -42.2(4) . . . . ?
O3 P1 O2 C200 58.7(4) . . . . ?
Cu1 P1 O2 C200 -170.2(4) . . . . ?
N6 N5 C31 C32 0.9(3) . . . . ?
C1 N5 C31 C32 -175.0(3) . . . . ?
N6 N5 C31 C30 -176.9(3) . . . . ?
C1 N5 C31 C30 7.3(5) . . . . ?
N5 C31 C32 C33 -0.4(4) . . . . ?
C30 C31 C32 C33 177.1(4) . . . . ?
N6 C33 C32 C31 -0.3(4) . . . . ?
C34 C33 C32 C31 178.8(3) . . . . ?
O1 P1 O3 C300 -85.4(5) . . . . ?
O2 P1 O3 C300 169.0(5) . . . . ?
Cu1 P1 O3 C300 44.2(6) . . . . ?
