#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008257.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_7008257
loop_
_publ_author_name
'Spingler, Bernhard'
'Da Pieve, Chiara'
_publ_section_title
;
 Induction of B- to Z-DNA transition by copper and zinc complexes with
 C(15) substituted macrocyclic pentaaza ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1637
_journal_page_last               1643
_journal_paper_doi               10.1039/b500317b
_journal_year                    2005
_chemical_formula_sum            'C16 H32 Cu F N5 O7'
_chemical_formula_weight         489.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.645(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2427(5)
_cell_length_b                   13.4133(10)
_cell_length_c                   16.2893(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     2199.4(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23320
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.96
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  4
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.8534
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0697
_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)+(0.1193P)²+0.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                3306
_reflns_number_total             5317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500317b.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7008257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.88185(5) 0.02028(4) 0.70350(4) 0.0517(2) Uani 1 1 d . . .
C2 C 1.2276(6) 0.0496(6) 0.6944(6) 0.085(2) Uani 1 1 d . . .
H2A H 1.2124 -0.0121 0.6629 0.102 Uiso 1 1 calc R . .
H2B H 1.3170 0.0721 0.6926 0.102 Uiso 1 1 calc R . .
C3 C 1.1279(7) 0.1282(5) 0.6542(6) 0.089(2) Uani 1 1 d . . .
H3A H 1.1240 0.1810 0.6943 0.107 Uiso 1 1 calc R . .
H3B H 1.1594 0.1572 0.6069 0.107 Uiso 1 1 calc R . .
C5 C 0.9085(9) 0.1682(5) 0.5799(4) 0.086(2) Uani 1 1 d . . .
H5A H 0.9376 0.1828 0.5277 0.103 Uiso 1 1 calc R . .
H5B H 0.9164 0.2286 0.6131 0.103 Uiso 1 1 calc R . .
C6 C 0.7650(9) 0.1337(5) 0.5622(5) 0.096(3) Uani 1 1 d . . .
H6A H 0.7072 0.1867 0.5363 0.116 Uiso 1 1 calc R . .
H6B H 0.7545 0.0766 0.5250 0.116 Uiso 1 1 calc R . .
C8 C 0.6067(6) 0.0537(6) 0.6420(7) 0.099(3) Uani 1 1 d . . .
H8A H 0.5978 -0.0013 0.6026 0.119 Uiso 1 1 calc R . .
H8B H 0.5320 0.0985 0.6259 0.119 Uiso 1 1 calc R . .
C9 C 0.6110(6) 0.0159(6) 0.7286(7) 0.098(3) Uani 1 1 d . . .
H9A H 0.5333 -0.0250 0.7301 0.118 Uiso 1 1 calc R . .
H9B H 0.6094 0.0717 0.7663 0.118 Uiso 1 1 calc R . .
C11 C 0.7570(8) -0.0598(6) 0.8488(6) 0.092(2) Uani 1 1 d . . .
H11A H 0.6768 -0.0868 0.8639 0.110 Uiso 1 1 calc R . .
H11B H 0.7740 0.0044 0.8762 0.110 Uiso 1 1 calc R . .
C12 C 0.8701(9) -0.1280(5) 0.8808(5) 0.096(2) Uani 1 1 d . . .
H12A H 0.8553 -0.1588 0.9322 0.115 Uiso 1 1 calc R . .
H12B H 0.8729 -0.1806 0.8403 0.115 Uiso 1 1 calc R . .
C14 C 1.1129(8) -0.1262(5) 0.9026(4) 0.0826(19) Uani 1 1 d . . .
C15 C 1.2400(8) -0.0630(5) 0.9091(5) 0.100(3) Uani 1 1 d . . .
C16 C 1.2712(6) -0.0482(5) 0.8217(5) 0.086(2) Uani 1 1 d . . .
C17 C 1.3520(11) -0.1121(8) 0.9722(7) 0.161(6) Uani 1 1 d . . .
H17A H 1.3241 -0.1194 1.0250 0.194 Uiso 1 1 calc R . .
H17B H 1.4300 -0.0710 0.9791 0.194 Uiso 1 1 calc R . .
H17C H 1.3718 -0.1765 0.9519 0.194 Uiso 1 1 calc R . .
C33 C 0.9963(5) -0.1536(4) 0.6525(4) 0.0566(11) Uani 1 1 d . . .
C34 C 1.0716(7) -0.2503(5) 0.6672(5) 0.0794(17) Uani 1 1 d . . .
H34A H 1.0281 -0.2935 0.7007 0.095 Uiso 1 1 calc R . .
H34B H 1.1606 -0.2373 0.6958 0.095 Uiso 1 1 calc R . .
H34C H 1.0740 -0.2817 0.6146 0.095 Uiso 1 1 calc R . .
C31 C 0.9287(5) 0.2041(4) 0.8194(3) 0.0583(11) Uani 1 1 d . . .
C32 C 1.0236(8) 0.2666(5) 0.8813(5) 0.094(2) Uani 1 1 d . . .
H32A H 0.9773 0.2936 0.9224 0.112 Uiso 1 1 calc R . .
H32B H 1.0578 0.3201 0.8523 0.112 Uiso 1 1 calc R . .
H32C H 1.0958 0.2257 0.9084 0.112 Uiso 1 1 calc R . .
N1 N 1.2153(5) 0.0313(4) 0.7807(4) 0.0768(15) Uani 1 1 d D . .
H1 H 1.165(6) 0.061(5) 0.809(4) 0.09(2) Uiso 1 1 d D . .
N4 N 0.9933(5) 0.0888(3) 0.6256(3) 0.0682(12) Uani 1 1 d . . .
H4 H 1.0019 0.0423 0.5863 0.082 Uiso 1 1 calc R . .
N7 N 0.7327(4) 0.1069(4) 0.6427(3) 0.0728(14) Uani 1 1 d . . .
H7 H 0.7310 0.1639 0.6727 0.087 Uiso 1 1 calc R . .
N10 N 0.7337(4) -0.0443(3) 0.7567(4) 0.0696(13) Uani 1 1 d . . .
H10 H 0.7180 -0.1056 0.7329 0.084 Uiso 1 1 calc R . .
N13 N 0.9978(6) -0.0763(4) 0.8966(3) 0.0755(14) Uani 1 1 d . . .
H13 H 1.012(6) -0.010(5) 0.887(4) 0.065(16) Uiso 1 1 d . . .
O14 O 1.1180(7) -0.2194(4) 0.9015(4) 0.1061(18) Uani 1 1 d . . .
O16 O 1.3439(5) -0.1076(4) 0.7940(4) 0.1040(18) Uani 1 1 d . . .
O33 O 0.9856(3) -0.1039(2) 0.7167(2) 0.0546(8) Uani 1 1 d . . .
O34 O 0.9532(5) -0.1244(3) 0.5790(3) 0.0823(12) Uani 1 1 d . . .
O31 O 0.9617(3) 0.1145(2) 0.8116(2) 0.0594(8) Uani 1 1 d . . .
O32 O 0.8280(4) 0.2453(3) 0.7772(3) 0.0663(9) Uani 1 1 d . . .
O41 O 0.6885(8) -0.1106(6) 0.5039(6) 0.135(2) Uani 1 1 d D . .
H41A H 0.642(11) -0.157(7) 0.478(8) 0.161 Uiso 1 1 d D . .
H41B H 0.768(5) -0.106(11) 0.530(8) 0.161 Uiso 1 1 d D . .
F1 F 1.2113(5) 0.0311(3) 0.9419(3) 0.1068(17) Uani 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'
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'
F F 0.0171 0.0103 '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
O33 Cu1 N7 151.97(17) . . ?
O33 Cu1 N10 91.30(16) . . ?
N7 Cu1 N10 84.3(2) . . ?
O33 Cu1 N4 95.46(16) . . ?
N7 Cu1 N4 84.1(2) . . ?
N10 Cu1 N4 166.1(2) . . ?
O33 Cu1 O31 106.62(14) . . ?
N7 Cu1 O31 101.36(16) . . ?
N10 Cu1 O31 95.66(18) . . ?
N4 Cu1 O31 94.01(18) . . ?
N1 C2 C3 111.1(6) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 113.7(5) . . ?
N4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N4 C5 C6 109.4(5) . . ?
N4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N7 C6 C5 106.1(5) . . ?
N7 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
N7 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N7 C8 C9 106.6(5) . . ?
N7 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N7 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 N10 110.4(6) . . ?
C8 C9 H9A 109.6 . . ?
N10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N10 C11 C12 114.0(6) . . ?
N10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N13 C12 C11 112.5(5) . . ?
N13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O14 C14 N13 122.3(8) . . ?
O14 C14 C15 120.9(7) . . ?
N13 C14 C15 116.8(5) . . ?
F1 C15 C16 109.1(7) . . ?
F1 C15 C17 108.0(6) . . ?
C16 C15 C17 114.8(8) . . ?
F1 C15 C14 106.4(6) . . ?
C16 C15 C14 109.1(5) . . ?
C17 C15 C14 109.0(8) . . ?
O16 C16 N1 124.6(9) . . ?
O16 C16 C15 120.1(7) . . ?
N1 C16 C15 115.3(6) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O34 C33 O33 123.7(5) . . ?
O34 C33 C34 119.9(5) . . ?
O33 C33 C34 116.4(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 . . ?
O32 C31 O31 124.9(5) . . ?
O32 C31 C32 118.7(5) . . ?
O31 C31 C32 116.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 N1 C2 121.0(6) . . ?
C16 N1 H1 111(6) . . ?
C2 N1 H1 127(5) . . ?
C3 N4 C5 109.2(5) . . ?
C3 N4 Cu1 123.8(4) . . ?
C5 N4 Cu1 106.8(4) . . ?
C3 N4 H4 105.2 . . ?
C5 N4 H4 105.2 . . ?
Cu1 N4 H4 105.2 . . ?
C6 N7 C8 117.2(6) . . ?
C6 N7 Cu1 107.8(4) . . ?
C8 N7 Cu1 107.8(4) . . ?
C6 N7 H7 107.9 . . ?
C8 N7 H7 107.9 . . ?
Cu1 N7 H7 107.9 . . ?
C11 N10 C9 110.6(6) . . ?
C11 N10 Cu1 119.1(4) . . ?
C9 N10 Cu1 106.6(5) . . ?
C11 N10 H10 106.6 . . ?
C9 N10 H10 106.6 . . ?
Cu1 N10 H10 106.6 . . ?
C14 N13 C12 121.5(6) . . ?
C14 N13 H13 109(4) . . ?
C12 N13 H13 126(4) . . ?
C33 O33 Cu1 119.0(3) . . ?
C31 O31 Cu1 124.2(3) . . ?
H41A O41 H41B 135(10) . . ?
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 O33 1.966(3) . ?
Cu1 N7 2.026(4) . ?
Cu1 N10 2.071(4) . ?
Cu1 N4 2.072(5) . ?
Cu1 O31 2.199(4) . ?
C2 N1 1.455(10) . ?
C2 C3 1.529(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.470(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 N4 1.485(8) . ?
C5 C6 1.518(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N7 1.456(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 N7 1.473(9) . ?
C8 C9 1.493(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N10 1.493(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 N10 1.490(10) . ?
C11 C12 1.493(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N13 1.460(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 O14 1.251(8) . ?
C14 N13 1.343(9) . ?
C14 C15 1.541(12) . ?
C15 F1 1.423(7) . ?
C15 C16 1.528(13) . ?
C15 C17 1.540(9) . ?
C16 O16 1.232(8) . ?
C16 N1 1.330(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 O34 1.261(7) . ?
C33 O33 1.262(6) . ?
C33 C34 1.505(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 O32 1.256(6) . ?
C31 O31 1.260(6) . ?
C31 C32 1.518(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 H1 0.85(2) . ?
N4 H4 0.9100 . ?
N7 H7 0.9100 . ?
N10 H10 0.9100 . ?
N13 H13 0.92(7) . ?
O41 H41A 0.84(2) . ?
O41 H41B 0.85(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O32 0.91 2.11 2.900(6) 144.6 .
N10 H10 O32 0.91 2.05 2.922(6) 158.9 2_646
O41 H41A O14 0.84(2) 2.07(7) 2.840(9) 152(13) 4
O41 H41B O34 0.85(2) 1.93(4) 2.767(9) 167(14) .
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 N4 -80.4(8) . . . . ?
N4 C5 C6 N7 55.5(7) . . . . ?
N7 C8 C9 N10 -54.1(7) . . . . ?
N10 C11 C12 N13 85.1(8) . . . . ?
O14 C14 C15 F1 -157.2(6) . . . . ?
N13 C14 C15 F1 24.1(8) . . . . ?
O14 C14 C15 C16 85.2(7) . . . . ?
N13 C14 C15 C16 -93.5(6) . . . . ?
O14 C14 C15 C17 -40.9(10) . . . . ?
N13 C14 C15 C17 140.4(7) . . . . ?
F1 C15 C16 O16 153.0(6) . . . . ?
C17 C15 C16 O16 31.6(10) . . . . ?
C14 C15 C16 O16 -91.1(7) . . . . ?
F1 C15 C16 N1 -26.9(8) . . . . ?
C17 C15 C16 N1 -148.2(7) . . . . ?
C14 C15 C16 N1 89.1(6) . . . . ?
O16 C16 N1 C2 5.4(9) . . . . ?
C15 C16 N1 C2 -174.8(6) . . . . ?
C3 C2 N1 C16 165.5(5) . . . . ?
C2 C3 N4 C5 -174.1(6) . . . . ?
C2 C3 N4 Cu1 59.0(8) . . . . ?
C6 C5 N4 C3 -171.1(6) . . . . ?
C6 C5 N4 Cu1 -35.1(6) . . . . ?
O33 Cu1 N4 C3 -73.2(5) . . . . ?
N7 Cu1 N4 C3 135.0(5) . . . . ?
N10 Cu1 N4 C3 168.1(7) . . . . ?
O31 Cu1 N4 C3 34.0(5) . . . . ?
O33 Cu1 N4 C5 158.9(4) . . . . ?
N7 Cu1 N4 C5 7.1(4) . . . . ?
N10 Cu1 N4 C5 40.1(10) . . . . ?
O31 Cu1 N4 C5 -94.0(4) . . . . ?
C5 C6 N7 C8 -169.2(5) . . . . ?
C5 C6 N7 Cu1 -47.4(5) . . . . ?
C9 C8 N7 C6 167.9(5) . . . . ?
C9 C8 N7 Cu1 46.1(6) . . . . ?
O33 Cu1 N7 C6 -67.6(6) . . . . ?
N10 Cu1 N7 C6 -149.5(4) . . . . ?
N4 Cu1 N7 C6 22.9(4) . . . . ?
O31 Cu1 N7 C6 115.8(4) . . . . ?
O33 Cu1 N7 C8 59.8(7) . . . . ?
N10 Cu1 N7 C8 -22.1(5) . . . . ?
N4 Cu1 N7 C8 150.3(5) . . . . ?
O31 Cu1 N7 C8 -116.7(5) . . . . ?
C12 C11 N10 C9 174.1(6) . . . . ?
C12 C11 N10 Cu1 -61.9(7) . . . . ?
C8 C9 N10 C11 165.2(6) . . . . ?
C8 C9 N10 Cu1 34.3(6) . . . . ?
O33 Cu1 N10 C11 75.3(4) . . . . ?
N7 Cu1 N10 C11 -132.4(5) . . . . ?
N4 Cu1 N10 C11 -165.5(7) . . . . ?
O31 Cu1 N10 C11 -31.5(5) . . . . ?
O33 Cu1 N10 C9 -158.7(5) . . . . ?
N7 Cu1 N10 C9 -6.5(5) . . . . ?
N4 Cu1 N10 C9 -39.5(10) . . . . ?
O31 Cu1 N10 C9 94.4(5) . . . . ?
O14 C14 N13 C12 -5.6(10) . . . . ?
C15 C14 N13 C12 173.0(6) . . . . ?
C11 C12 N13 C14 -161.0(6) . . . . ?
O34 C33 O33 Cu1 6.0(7) . . . . ?
C34 C33 O33 Cu1 -177.2(4) . . . . ?
N7 Cu1 O33 C33 29.7(6) . . . . ?
N10 Cu1 O33 C33 109.9(4) . . . . ?
N4 Cu1 O33 C33 -58.0(4) . . . . ?
O31 Cu1 O33 C33 -153.9(3) . . . . ?
O32 C31 O31 Cu1 16.0(8) . . . . ?
C32 C31 O31 Cu1 -160.4(5) . . . . ?
O33 Cu1 O31 C31 172.0(4) . . . . ?
N7 Cu1 O31 C31 -9.7(5) . . . . ?
N10 Cu1 O31 C31 -95.0(4) . . . . ?
N4 Cu1 O31 C31 75.1(4) . . . . ?
