#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309444.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_4309444
loop_
_publ_author_name
'Chang-Chuan Chou'
'Chan-Cheng Su'
'Andrew Yeh'
_publ_section_title
;
Mononuclear and Dinuclear Copper(I) Complexes of
Bis(3,5-dimethylpyrazol-1-yl)methane: Synthesis, Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6122
_journal_page_last               6128
_journal_paper_doi               10.1021/ic050568e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C29 H31 Cl1 Cu1 N4 O4 P1'
_chemical_formula_sum            'C29 H31 Cl Cu N4 O4 P'
_chemical_formula_weight         629.54
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.1780(10)
_cell_angle_beta                 96.0480(10)
_cell_angle_gamma                106.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3966(5)
_cell_length_b                   10.3157(7)
_cell_length_c                   18.9226(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1513.15(17)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16104
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0968P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                2734
_reflns_number_total             7184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050568esi20050412_085511_5.cif
_cod_data_source_block           ap14m
_cod_database_code               4309444
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
C1 C 1.3329(7) 0.7823(6) 0.1803(3) 0.0674(16) Uani 1 1 d . . .
C2 C 1.2076(6) 0.7414(5) 0.1109(3) 0.0493(13) Uani 1 1 d . . .
C3 C 1.2265(6) 0.6907(5) 0.0384(3) 0.0543(14) Uani 1 1 d . . .
C4 C 1.0773(7) 0.6709(5) -0.0064(3) 0.0534(14) Uani 1 1 d . . .
C5 C 1.0253(7) 0.6203(6) -0.0882(3) 0.0647(16) Uani 1 1 d . . .
C6 C 0.8002(6) 0.7037(5) 0.0210(3) 0.0490(13) Uani 1 1 d . . .
C7 C 0.7365(9) 0.9044(6) -0.0750(3) 0.0808(19) Uani 1 1 d . . .
C8 C 0.7395(7) 0.9263(6) 0.0060(3) 0.0580(15) Uani 1 1 d . . .
C9 C 0.7164(7) 1.0334(6) 0.0558(3) 0.0643(16) Uani 1 1 d . . .
C10 C 0.7470(6) 1.0089(6) 0.1252(3) 0.0545(14) Uani 1 1 d . . .
C11 C 0.7451(8) 1.0962(6) 0.1982(3) 0.0778(18) Uani 1 1 d . . .
C12 C 1.0309(7) 0.7449(6) 0.3460(3) 0.0603(15) Uani 1 1 d . . .
C13 C 1.0492(7) 0.6290(7) 0.2995(3) 0.0682(16) Uani 1 1 d . . .
C14 C 1.0851(11) 0.5233(8) 0.3256(5) 0.109(3) Uani 1 1 d . . .
C15 C 1.0968(19) 0.5311(11) 0.3986(6) 0.183(5) Uani 1 1 d . . .
C16 C 1.084(2) 0.6449(12) 0.4460(5) 0.216(7) Uani 1 1 d . . .
C17 C 1.0503(13) 0.7516(8) 0.4205(3) 0.126(3) Uani 1 1 d . . .
C18 C 1.1447(7) 1.0418(6) 0.3469(3) 0.0555(14) Uani 1 1 d . . .
C19 C 1.2229(8) 1.1117(7) 0.2979(3) 0.0689(16) Uani 1 1 d . . .
C20 C 1.3490(10) 1.2410(8) 0.3244(4) 0.092(2) Uani 1 1 d . . .
C21 C 1.3945(12) 1.2984(8) 0.3981(5) 0.127(3) Uani 1 1 d . . .
C22 C 1.3153(15) 1.2299(10) 0.4452(4) 0.154(4) Uani 1 1 d . . .
C23 C 1.1943(11) 1.1051(8) 0.4204(4) 0.107(3) Uani 1 1 d . . .
C24 C 0.7987(8) 0.8997(11) 0.3502(3) 0.093(3) Uani 1 1 d . . .
C25 C 0.7843(12) 1.0271(12) 0.3798(4) 0.146(4) Uani 1 1 d . . .
H25 H 0.8755 1.1064 0.3847 0.175 Uiso 1 1 calc R . .
C26 C 0.610(3) 1.045(2) 0.4072(8) 0.285(14) Uani 1 1 d . . .
H26 H 0.5761 1.1230 0.4234 0.342 Uiso 1 1 calc R . .
C27 C 0.538(3) 0.912(3) 0.3978(8) 0.271(17) Uani 1 1 d . . .
H27 H 0.4565 0.9097 0.4277 0.325 Uiso 1 1 calc R . .
C28 C 0.5158(11) 0.784(2) 0.3712(6) 0.257(11) Uani 1 1 d . . .
H28 H 0.4208 0.7098 0.3693 0.309 Uiso 1 1 calc R . .
C29 C 0.6683(10) 0.7774(13) 0.3442(4) 0.155(5) Uani 1 1 d . . .
H29 H 0.6795 0.6913 0.3228 0.186 Uiso 1 1 calc R . .
Cl1 Cl 0.56653(18) 0.47251(16) 0.16113(8) 0.0636(4) Uani 1 1 d . . .
Cu1 Cu 0.92694(8) 0.82467(7) 0.18767(3) 0.0544(3) Uani 1 1 d . . .
N1 N 1.0518(5) 0.7508(4) 0.1113(2) 0.0475(10) Uani 1 1 d . . .
N2 N 0.9754(5) 0.7090(4) 0.0387(2) 0.0490(11) Uani 1 1 d . . .
N3 N 0.7808(5) 0.8406(4) 0.0453(2) 0.0503(11) Uani 1 1 d . . .
N4 N 0.7869(5) 0.8917(4) 0.1186(2) 0.0502(11) Uani 1 1 d . . .
O1 O 0.4052(7) 0.4607(6) 0.1783(3) 0.141(2) Uani 1 1 d . . .
O2 O 0.6324(8) 0.3996(7) 0.2021(4) 0.174(3) Uani 1 1 d . . .
O3 O 0.6767(7) 0.6084(5) 0.1773(3) 0.135(2) Uani 1 1 d . . .
O4 O 0.5531(8) 0.4054(9) 0.0878(3) 0.199(4) Uani 1 1 d . . .
P1 P 0.97787(17) 0.87662(16) 0.30692(7) 0.0508(4) Uani 1 1 d . . .
H1A H 1.2788 0.7297 0.2202 0.076 Uiso 1 1 d . . .
H1B H 1.3661 0.8954 0.2041 0.076 Uiso 1 1 d . . .
H1C H 1.4511 0.7605 0.1741 0.076 Uiso 1 1 d . . .
H3 H 1.3280 0.6693 0.0222 0.063 Uiso 1 1 d . . .
H5A H 0.9009 0.6209 -0.1107 0.076 Uiso 1 1 d . . .
H5B H 1.0446 0.5246 -0.1151 0.076 Uiso 1 1 d . . .
H5C H 1.1276 0.7160 -0.0826 0.076 Uiso 1 1 d . . .
H6A H 0.7199 0.6312 0.0469 0.061 Uiso 1 1 d . . .
H6B H 0.7569 0.6649 -0.0385 0.061 Uiso 1 1 d . . .
H7A H 0.7309 0.9934 -0.0954 0.087 Uiso 1 1 d . . .
H7B H 0.6269 0.8143 -0.1063 0.087 Uiso 1 1 d . . .
H7C H 0.8513 0.8803 -0.0818 0.087 Uiso 1 1 d . . .
H9 H 0.6847 1.1134 0.0444 0.067 Uiso 1 1 d . . .
H11A H 0.8660 1.1729 0.2209 0.083 Uiso 1 1 d . . .
H11B H 0.7126 1.0289 0.2355 0.083 Uiso 1 1 d . . .
H11C H 0.6502 1.1491 0.1945 0.083 Uiso 1 1 d . . .
H13 H 1.0376 0.6222 0.2446 0.077 Uiso 1 1 d . . .
H14 H 1.1040 0.4424 0.2879 0.118 Uiso 1 1 d . . .
H15 H 1.1170 0.4447 0.4129 0.185 Uiso 1 1 d . . .
H16 H 1.1189 0.6513 0.5012 0.195 Uiso 1 1 d . . .
H17 H 1.0153 0.8276 0.4534 0.126 Uiso 1 1 d . . .
H19 H 1.1895 1.0633 0.2429 0.076 Uiso 1 1 d . . .
H20 H 1.3939 1.2907 0.2858 0.108 Uiso 1 1 d . . .
H21 H 1.4962 1.3871 0.4124 0.131 Uiso 1 1 d . . .
H22 H 1.3615 1.2750 0.4992 0.149 Uiso 1 1 d . . .
H23 H 1.1383 1.0584 0.4573 0.113 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
C2 C1 H1A 110.2(5) . . ?
C2 C1 H1B 109.3(4) . . ?
H1A C1 H1B 107.7(5) . . ?
C2 C1 H1C 115.2(5) . . ?
H1A C1 H1C 107.6(5) . . ?
H1B C1 H1C 106.5(5) . . ?
N1 C2 C3 109.4(4) . . ?
N1 C2 C1 121.5(5) . . ?
C3 C2 C1 129.1(5) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 H3 126.0(5) . . ?
C2 C3 H3 126.6(5) . . ?
N2 C4 C3 105.7(4) . . ?
N2 C4 C5 123.2(5) . . ?
C3 C4 C5 131.0(5) . . ?
C4 C5 H5A 116.3(5) . . ?
C4 C5 H5B 118.1(5) . . ?
H5A C5 H5B 109.3(5) . . ?
C4 C5 H5C 78.4(4) . . ?
H5A C5 H5C 115.5(5) . . ?
H5B C5 H5C 116.6(5) . . ?
N3 C6 N2 111.2(4) . . ?
N3 C6 H6A 109.1(4) . . ?
N2 C6 H6A 110.4(4) . . ?
N3 C6 H6B 109.2(4) . . ?
N2 C6 H6B 109.5(4) . . ?
H6A C6 H6B 107.4(4) . . ?
C8 C7 H7A 114.0(5) . . ?
C8 C7 H7B 111.1(5) . . ?
H7A C7 H7B 107.3(5) . . ?
C8 C7 H7C 102.8(5) . . ?
H7A C7 H7C 112.0(6) . . ?
H7B C7 H7C 109.6(6) . . ?
N3 C8 C9 106.1(5) . . ?
N3 C8 C7 123.5(5) . . ?
C9 C8 C7 130.2(5) . . ?
C8 C9 C10 107.1(5) . . ?
C8 C9 H9 125.9(5) . . ?
C10 C9 H9 127.0(6) . . ?
N4 C10 C9 109.6(5) . . ?
N4 C10 C11 121.5(5) . . ?
C9 C10 C11 128.9(5) . . ?
C10 C11 H11A 111.1(5) . . ?
C10 C11 H11B 109.0(5) . . ?
H11A C11 H11B 109.0(5) . . ?
C10 C11 H11C 111.1(5) . . ?
H11A C11 H11C 109.0(5) . . ?
H11B C11 H11C 107.6(5) . . ?
C13 C12 C17 117.4(5) . . ?
C13 C12 P1 119.0(4) . . ?
C17 C12 P1 123.6(5) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1(7) . . ?
C12 C13 H13 119.1(5) . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14 123.5(9) . . ?
C13 C14 H14 117.5(8) . . ?
C16 C15 C14 120.7(8) . . ?
C16 C15 H15 125.5(10) . . ?
C14 C15 H15 113.8(11) . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 H16 115.3(10) . . ?
C17 C16 H16 123.4(10) . . ?
C16 C17 C12 120.3(7) . . ?
C16 C17 H17 121.6(7) . . ?
C12 C17 H17 117.0(6) . . ?
C23 C18 C19 117.7(6) . . ?
C23 C18 P1 125.4(5) . . ?
C19 C18 P1 116.8(4) . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 118.1(6) . . ?
C20 C19 H19 121.7(6) . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 123.8(8) . . ?
C19 C20 H20 116.4(8) . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 126.3(10) . . ?
C20 C21 H21 113.8(9) . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 H22 123.2(9) . . ?
C21 C22 H22 115.2(10) . . ?
C22 C23 C18 121.6(6) . . ?
C22 C23 H23 118.6(7) . . ?
C18 C23 H23 119.7(7) . . ?
C25 C24 C29 121.3(8) . . ?
C25 C24 P1 123.1(8) . . ?
C29 C24 P1 115.3(7) . . ?
C24 C25 C26 122.1(12) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 94.5(12) . . ?
C27 C26 H26 132.8 . . ?
C25 C26 H26 132.7 . . ?
C28 C27 C26 155(2) . . ?
C28 C27 H27 102.6 . . ?
C26 C27 H27 102.6 . . ?
C27 C28 C29 105.8(15) . . ?
C27 C28 H28 127.1 . . ?
C29 C28 H28 127.1 . . ?
C24 C29 C28 120.0(12) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O2 Cl1 O3 108.5(4) . . ?
O2 Cl1 O4 106.8(5) . . ?
O3 Cl1 O4 110.5(4) . . ?
O2 Cl1 O1 105.5(4) . . ?
O3 Cl1 O1 115.2(4) . . ?
O4 Cl1 O1 109.9(4) . . ?
N1 Cu1 N4 95.08(16) . . ?
N1 Cu1 P1 132.21(12) . . ?
N4 Cu1 P1 130.14(13) . . ?
C2 N1 N2 105.3(4) . . ?
C2 N1 Cu1 135.7(3) . . ?
N2 N1 Cu1 118.7(3) . . ?
C4 N2 N1 112.2(4) . . ?
C4 N2 C6 129.3(4) . . ?
N1 N2 C6 118.4(4) . . ?
C8 N3 N4 111.0(4) . . ?
C8 N3 C6 130.5(4) . . ?
N4 N3 C6 118.1(4) . . ?
C10 N4 N3 106.2(4) . . ?
C10 N4 Cu1 132.6(4) . . ?
N3 N4 Cu1 116.3(3) . . ?
C12 P1 C18 107.7(2) . . ?
C12 P1 C24 102.4(3) . . ?
C18 P1 C24 103.6(3) . . ?
C12 P1 Cu1 114.79(19) . . ?
C18 P1 Cu1 112.85(17) . . ?
C24 P1 Cu1 114.40(18) . . ?
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
C1 C2 1.494(7) . ?
C1 H1A 1.084(6) . ?
C1 H1B 1.100(6) . ?
C1 H1C 1.089(5) . ?
C2 N1 1.340(6) . ?
C2 C3 1.404(7) . ?
C3 C4 1.374(7) . ?
C3 H3 1.001(5) . ?
C4 N2 1.347(6) . ?
C4 C5 1.500(7) . ?
C5 H5A 1.088(6) . ?
C5 H5B 1.075(6) . ?
C5 H5C 1.087(5) . ?
C6 N3 1.451(6) . ?
C6 N2 1.456(6) . ?
C6 H6A 1.092(5) . ?
C6 H6B 1.096(5) . ?
C7 C8 1.498(7) . ?
C7 H7A 1.080(6) . ?
C7 H7B 1.110(6) . ?
C7 H7C 1.074(7) . ?
C8 N3 1.360(6) . ?
C8 C9 1.367(8) . ?
C9 C10 1.399(7) . ?
C9 H9 0.993(5) . ?
C10 N4 1.328(6) . ?
C10 C11 1.486(8) . ?
C11 H11A 1.074(6) . ?
C11 H11B 1.093(6) . ?
C11 H11C 1.090(6) . ?
C12 C13 1.384(8) . ?
C12 C17 1.387(8) . ?
C12 P1 1.813(5) . ?
C13 C14 1.380(9) . ?
C13 H13 1.019(6) . ?
C14 C15 1.359(11) . ?
C14 H14 1.038(8) . ?
C15 C16 1.356(13) . ?
C15 H15 1.036(9) . ?
C16 C17 1.377(11) . ?
C16 H16 1.038(8) . ?
C17 H17 1.026(7) . ?
C18 C23 1.369(8) . ?
C18 C19 1.398(7) . ?
C18 P1 1.823(6) . ?
C19 C20 1.400(9) . ?
C19 H19 1.025(6) . ?
C20 C21 1.363(10) . ?
C20 H20 1.023(6) . ?
C21 C22 1.364(10) . ?
C21 H21 1.022(8) . ?
C22 C23 1.348(10) . ?
C22 H22 1.012(8) . ?
C23 H23 1.012(7) . ?
C24 C25 1.360(12) . ?
C24 C29 1.392(11) . ?
C24 P1 1.836(6) . ?
C25 C26 1.65(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.30(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.26(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.442(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
Cl1 O2 1.364(5) . ?
Cl1 O3 1.394(5) . ?
Cl1 O4 1.391(5) . ?
Cl1 O1 1.405(5) . ?
Cu1 N1 2.018(4) . ?
Cu1 N4 2.022(4) . ?
Cu1 P1 2.1725(14) . ?
N1 N2 1.377(5) . ?
N3 N4 1.366(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
N1 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C2 C3 C4 N2 0.1(6) . . . . ?
C2 C3 C4 C5 179.3(5) . . . . ?
N3 C8 C9 C10 0.7(6) . . . . ?
C7 C8 C9 C10 -174.8(5) . . . . ?
C8 C9 C10 N4 -0.2(6) . . . . ?
C8 C9 C10 C11 177.6(6) . . . . ?
C17 C12 C13 C14 0.1(10) . . . . ?
P1 C12 C13 C14 -178.3(5) . . . . ?
C12 C13 C14 C15 2.4(13) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C15 C16 C17 C12 -1(2) . . . . ?
C13 C12 C17 C16 -0.8(14) . . . . ?
P1 C12 C17 C16 177.5(10) . . . . ?
C23 C18 C19 C20 0.9(9) . . . . ?
P1 C18 C19 C20 178.3(5) . . . . ?
C18 C19 C20 C21 -0.3(11) . . . . ?
C19 C20 C21 C22 -0.7(14) . . . . ?
C20 C21 C22 C23 1.0(17) . . . . ?
C21 C22 C23 C18 -0.4(17) . . . . ?
C19 C18 C23 C22 -0.6(12) . . . . ?
P1 C18 C23 C22 -177.7(8) . . . . ?
C29 C24 C25 C26 -2.5(11) . . . . ?
P1 C24 C25 C26 170.7(7) . . . . ?
C24 C25 C26 C27 7.6(16) . . . . ?
C25 C26 C27 C28 -21(5) . . . . ?
C26 C27 C28 C29 18(5) . . . . ?
C25 C24 C29 C28 -1.5(11) . . . . ?
P1 C24 C29 C28 -175.1(7) . . . . ?
C27 C28 C29 C24 -1.1(15) . . . . ?
C3 C2 N1 N2 -1.4(5) . . . . ?
C1 C2 N1 N2 178.2(4) . . . . ?
C3 C2 N1 Cu1 -174.4(3) . . . . ?
C1 C2 N1 Cu1 5.3(8) . . . . ?
N4 Cu1 N1 C2 145.8(5) . . . . ?
P1 Cu1 N1 C2 -16.8(5) . . . . ?
N4 Cu1 N1 N2 -26.4(3) . . . . ?
P1 Cu1 N1 N2 170.9(2) . . . . ?
C3 C4 N2 N1 -1.0(5) . . . . ?
C5 C4 N2 N1 179.7(4) . . . . ?
C3 C4 N2 C6 -177.0(5) . . . . ?
C5 C4 N2 C6 3.6(8) . . . . ?
C2 N1 N2 C4 1.5(5) . . . . ?
Cu1 N1 N2 C4 175.9(3) . . . . ?
C2 N1 N2 C6 178.1(4) . . . . ?
Cu1 N1 N2 C6 -7.5(5) . . . . ?
N3 C6 N2 C4 -122.7(5) . . . . ?
N3 C6 N2 N1 61.4(5) . . . . ?
C9 C8 N3 N4 -1.0(6) . . . . ?
C7 C8 N3 N4 174.9(5) . . . . ?
C9 C8 N3 C6 171.9(5) . . . . ?
C7 C8 N3 C6 -12.2(8) . . . . ?
N2 C6 N3 C8 112.2(5) . . . . ?
N2 C6 N3 N4 -75.3(5) . . . . ?
C9 C10 N4 N3 -0.4(6) . . . . ?
C11 C10 N4 N3 -178.4(5) . . . . ?
C9 C10 N4 Cu1 153.0(4) . . . . ?
C11 C10 N4 Cu1 -25.0(8) . . . . ?
C8 N3 N4 C10 0.8(5) . . . . ?
C6 N3 N4 C10 -173.0(4) . . . . ?
C8 N3 N4 Cu1 -157.6(3) . . . . ?
C6 N3 N4 Cu1 28.5(5) . . . . ?
N1 Cu1 N4 C10 -135.4(5) . . . . ?
P1 Cu1 N4 C10 27.8(5) . . . . ?
N1 Cu1 N4 N3 16.0(3) . . . . ?
P1 Cu1 N4 N3 179.2(2) . . . . ?
C13 C12 P1 C18 -121.3(5) . . . . ?
C17 C12 P1 C18 60.4(7) . . . . ?
C13 C12 P1 C24 129.8(5) . . . . ?
C17 C12 P1 C24 -48.4(7) . . . . ?
C13 C12 P1 Cu1 5.3(6) . . . . ?
C17 C12 P1 Cu1 -173.0(6) . . . . ?
C23 C18 P1 C12 -57.4(6) . . . . ?
C19 C18 P1 C12 125.5(4) . . . . ?
C23 C18 P1 C24 50.7(6) . . . . ?
C19 C18 P1 C24 -126.5(5) . . . . ?
C23 C18 P1 Cu1 174.9(5) . . . . ?
C19 C18 P1 Cu1 -2.2(5) . . . . ?
C25 C24 P1 C12 134.3(6) . . . . ?
C29 C24 P1 C12 -52.1(5) . . . . ?
C25 C24 P1 C18 22.4(6) . . . . ?
C29 C24 P1 C18 -164.0(5) . . . . ?
C25 C24 P1 Cu1 -100.8(5) . . . . ?
C29 C24 P1 Cu1 72.7(5) . . . . ?
N1 Cu1 P1 C12 -47.8(3) . . . . ?
N4 Cu1 P1 C12 155.0(2) . . . . ?
N1 Cu1 P1 C18 76.1(2) . . . . ?
N4 Cu1 P1 C18 -81.1(2) . . . . ?
N1 Cu1 P1 C24 -165.8(4) . . . . ?
N4 Cu1 P1 C24 37.0(4) . . . . ?
