#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101721.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_8101721
loop_
_publ_author_name
'Ma, A.-Q.'
'Cai, G.-Q.'
'Zhu, L.-G.'
_publ_section_title
;
Crystal structure of aqua(1,10-phenanthroline)(2-amino-1,4-
benzenedicarboxylato)copper(II) dimethylformamide solvate, 
Cu(H₂O)(C₁₂H₈N₂)(C₈H₅NO₄) · (CH₃)₂NCHO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              139
_journal_page_last               140
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C23 H22 Cu N4 O6'
_chemical_formula_weight         513.99
_chemical_name_systematic
;
aqua(1,10-phenanthroline)(2-amino-1,4-benzenedicarboxylato)copper(II) 
N,N'-dimethylformamide solvate
;
_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                95.2750(10)
_cell_angle_beta                 94.078(2)
_cell_angle_gamma                93.317(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9752(7)
_cell_length_b                   10.3522(9)
_cell_length_c                   12.0167(10)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.618
_cell_measurement_theta_min      4.559
_cell_volume                     1106.63(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows(Farrugia,1997)'
_computing_publication_material  WinGX(Farrugia,1999)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6280
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0408
_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)+(0.0590P)²+0.0214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3969
_reflns_number_total             4469
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-1460.cff
_cod_data_source_block           cd23303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101721
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.32320(3) 0.29133(3) 0.65716(2) 0.02926(12) Uani 1 2 i d . . .
O1 O 0.3585(2) 0.16314(18) 0.76032(14) 0.0415(4) Uani 1 2 i d . . .
O2 O 0.5470(2) 0.2901(2) 0.84727(18) 0.0609(6) Uani 1 2 i d . . .
O3 O 0.2107(2) 0.39377(18) 0.76109(14) 0.0412(4) Uani 1 2 i d . . .
O4 O 0.0080(2) 0.2585(2) 0.75855(16) 0.0521(5) Uani 1 2 i d . . .
O5 O 0.1218(2) 0.1496(2) 0.57014(16) 0.0450(5) Uani 1 2 i d D . .
O6 O 0.0062(3) 0.2552(3) 0.37000(19) 0.0685(6) Uani 1 2 i d . . .
N1 N 0.4791(2) 0.22780(19) 0.55487(17) 0.0327(4) Uani 1 2 i d . . .
N2 N 0.2915(2) 0.41271(19) 0.53690(16) 0.0295(4) Uani 1 2 i d . . .
N3 N 0.2276(5) -0.0158(5) 0.8671(4) 0.0521(13) Uani 0.50 2 i d P . .
H3A H 0.1603 -0.0751 0.8775 0.063 Uiso 0.50 2 i calc PR . .
H3B H 0.2099 0.0383 0.8184 0.063 Uiso 0.50 2 i calc PR . .
N4 N 0.2957(5) 0.5446(5) 0.9511(4) 0.0520(13) Uani 0.50 2 i d P . .
H4A H 0.3522 0.5983 0.9969 0.062 Uiso 0.50 2 i calc PR . .
H4B H 0.3320 0.5053 0.8940 0.062 Uiso 0.50 2 i calc PR . .
N5 N 0.0977(3) 0.1730(3) 0.2099(2) 0.0640(7) Uani 1 2 i d . . .
C1 C 0.1994(3) 0.5081(2) 0.5327(2) 0.0368(5) Uani 1 2 i d . . .
H1 H 0.1461 0.5301 0.5945 0.044 Uiso 1 2 i calc R . .
C2 C 0.1800(3) 0.5769(3) 0.4380(2) 0.0442(6) Uani 1 2 i d . . .
H2 H 0.1137 0.6426 0.4371 0.053 Uiso 1 2 i calc R . .
C3 C 0.2587(3) 0.5470(3) 0.3474(2) 0.0470(7) Uani 1 2 i d . . .
H3 H 0.2471 0.5931 0.2847 0.056 Uiso 1 2 i calc R . .
C4 C 0.3572(3) 0.4469(3) 0.3484(2) 0.0396(6) Uani 1 2 i d . . .
C5 C 0.4459(4) 0.4073(3) 0.2591(2) 0.0540(8) Uani 1 2 i d . . .
H5 H 0.4384 0.4486 0.1935 0.065 Uiso 1 2 i calc R . .
C6 C 0.5397(4) 0.3120(3) 0.2674(2) 0.0583(8) Uani 1 2 i d . . .
H6 H 0.5946 0.2879 0.2070 0.070 Uiso 1 2 i calc R . .
C7 C 0.5580(3) 0.2458(3) 0.3676(2) 0.0435(6) Uani 1 2 i d . . .
C8 C 0.6596(3) 0.1503(3) 0.3858(3) 0.0542(8) Uani 1 2 i d . . .
H8 H 0.7186 0.1216 0.3290 0.065 Uiso 1 2 i calc R . .
C9 C 0.6717(3) 0.0999(3) 0.4859(3) 0.0559(8) Uani 1 2 i d . . .
H9 H 0.7412 0.0387 0.4989 0.067 Uiso 1 2 i calc R . .
C10 C 0.5792(3) 0.1404(3) 0.5698(3) 0.0443(6) Uani 1 2 i d . . .
H10 H 0.5882 0.1048 0.6380 0.053 Uiso 1 2 i calc R . .
C11 C 0.4706(3) 0.2815(2) 0.45599(19) 0.0317(5) Uani 1 2 i d . . .
C12 C 0.3695(2) 0.3822(2) 0.44652(18) 0.0295(5) Uani 1 2 i d . . .
C13 C 0.4620(3) 0.1912(3) 0.8392(2) 0.0382(6) Uani 1 2 i d . . .
C14 C 0.4785(3) 0.0914(2) 0.92194(18) 0.0335(5) Uani 1 2 i d . . .
C15 C 0.3675(3) -0.0072(3) 0.9303(2) 0.0364(5) Uani 1 2 i d . . .
C16 C 0.3910(3) -0.0965(3) 1.0078(2) 0.0386(6) Uani 1 2 i d . . .
H16 H 0.3170 -0.1619 1.0130 0.046 Uiso 1 2 i calc R . .
C17 C 0.0892(3) 0.3524(3) 0.80024(19) 0.0344(5) Uani 1 2 i d . . .
C18 C 0.0470(3) 0.4312(2) 0.90381(18) 0.0323(5) Uani 1 2 i d . . .
C19 C 0.1473(3) 0.5219(3) 0.96920(19) 0.0363(6) Uani 1 2 i d . . .
C20 C -0.0975(3) 0.4106(2) 0.93662(19) 0.0339(5) Uani 1 2 i d . . .
H20 H -0.1632 0.3494 0.8939 0.041 Uiso 1 2 i calc R . .
C21 C 0.0320(4) 0.2599(3) 0.2723(3) 0.0584(8) Uani 1 2 i d . . .
H21 H 0.0021 0.3325 0.2385 0.070 Uiso 1 2 i calc R . .
C22 C 0.1509(7) 0.0584(5) 0.2534(4) 0.1157(19) Uani 1 2 i d . . .
H22A H 0.1359 0.0612 0.3319 0.173 Uiso 1 2 i calc R . .
H22B H 0.2557 0.0543 0.2430 0.173 Uiso 1 2 i calc R . .
H22C H 0.0968 -0.0170 0.2144 0.173 Uiso 1 2 i calc R . .
C23 C 0.1335(7) 0.1959(5) 0.0951(3) 0.1128(18) Uani 1 2 i d . . .
H23A H 0.1141 0.2836 0.0817 0.169 Uiso 1 2 i calc R . .
H23B H 0.0724 0.1366 0.0421 0.169 Uiso 1 2 i calc R . .
H23C H 0.2372 0.1824 0.0867 0.169 Uiso 1 2 i calc R . .
H5A H 0.066(3) 0.172(3) 0.6205(18) 0.050 Uiso 1 2 i d D . .
H5B H 0.076(3) 0.178(3) 0.5158(17) 0.050 Uiso 1 2 i d D . .
H15 H 0.2763 -0.0101 0.8866 0.060 Uiso 0.50 2 i d P . .
H19 H 0.2432 0.5258 0.9450 0.060 Uiso 0.50 2 i d P . .
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'
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
O1 Cu O3 92.82(8) . . ?
O1 Cu N2 174.33(7) . . ?
O3 Cu N2 92.58(7) . . ?
O1 Cu N1 93.81(8) . . ?
O3 Cu N1 164.48(8) . . ?
N2 Cu N1 81.37(8) . . ?
O1 Cu O5 87.63(7) . . ?
O3 Cu O5 98.17(7) . . ?
N2 Cu O5 89.91(7) . . ?
N1 Cu O5 96.11(7) . . ?
C13 O1 Cu 117.35(16) . . ?
C13 O1 H3B 106.3 . . ?
Cu O1 H3B 128.7 . . ?
C17 O3 Cu 124.47(17) . . ?
C17 O3 H4B 105.8 . . ?
Cu O3 H4B 117.3 . . ?
Cu O5 H5A 92(2) . . ?
Cu O5 H5B 114(2) . . ?
H5A O5 H5B 99(3) . . ?
C10 N1 C11 118.1(2) . . ?
C10 N1 Cu 129.50(18) . . ?
C11 N1 Cu 112.29(15) . . ?
C1 N2 C12 118.4(2) . . ?
C1 N2 Cu 128.81(17) . . ?
C12 N2 Cu 112.61(15) . . ?
C15 N3 H3A 120.0 . . ?
C15 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
H3A N3 H15 124.8 . . ?
H3B N3 H15 115.2 . . ?
C19 N4 H4A 120.0 . . ?
C19 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
H4A N4 H19 140.9 . . ?
H4B N4 H19 99.1 . . ?
C21 N5 C22 121.7(3) . . ?
C21 N5 C23 121.0(3) . . ?
C22 N5 C23 117.0(4) . . ?
N2 C1 C2 122.0(2) . . ?
N2 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C12 116.7(2) . . ?
C3 C4 C5 125.1(2) . . ?
C12 C4 C5 118.2(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 116.6(3) . . ?
C11 C7 C6 117.8(3) . . ?
C8 C7 C6 125.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N1 C10 C9 122.1(3) . . ?
N1 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N1 C11 C7 123.3(2) . . ?
N1 C11 C12 116.4(2) . . ?
C7 C11 C12 120.3(2) . . ?
N2 C12 C4 123.2(2) . . ?
N2 C12 C11 116.45(19) . . ?
C4 C12 C11 120.4(2) . . ?
O2 C13 O1 123.8(2) . . ?
O2 C13 C14 120.9(2) . . ?
O1 C13 C14 115.2(2) . . ?
C16 C14 C15 118.7(2) 2_657 . ?
C16 C14 C13 118.9(2) 2_657 . ?
C15 C14 C13 122.4(2) . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 N3 117.9(3) . . ?
C14 C15 N3 122.7(3) . . ?
C16 C15 H15 120.4(2) . . ?
C14 C15 H15 120.3(2) . . ?
C15 C16 C14 122.1(2) . 2_657 ?
C15 C16 H16 119.0 . . ?
C14 C16 H16 119.0 2_657 . ?
O4 C17 O3 125.0(2) . . ?
O4 C17 C18 120.1(2) . . ?
O3 C17 C18 114.9(2) . . ?
C20 C18 C19 118.9(2) . . ?
C20 C18 C17 118.0(2) . . ?
C19 C18 C17 123.1(2) . . ?
N4 C19 C20 116.3(3) . 2_567 ?
N4 C19 C18 124.9(3) . . ?
C20 C19 C18 118.7(2) 2_567 . ?
C20 C19 H19 127.4(3) 2_567 . ?
C18 C19 H19 113.9(2) . . ?
C19 C20 C18 122.4(2) 2_567 . ?
C19 C20 H20 118.8 2_567 . ?
C18 C20 H20 118.8 . . ?
O6 C21 N5 126.5(3) . . ?
O6 C21 H21 116.7 . . ?
N5 C21 H21 116.7 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cu O1 1.9218(16) . ?
Cu O3 1.9397(16) . ?
Cu N2 2.0161(19) . ?
Cu N1 2.0258(19) . ?
Cu O5 2.378(2) . ?
O1 C13 1.280(3) . ?
O1 H3B 2.0090 . ?
O2 C13 1.234(3) . ?
O3 C17 1.285(3) . ?
O3 H4B 2.0824 . ?
O4 C17 1.227(3) . ?
O4 H19 3.8270(19) . ?
O5 H5A 0.837(10) . ?
O5 H5B 0.836(10) . ?
O6 C21 1.217(4) . ?
N1 C10 1.326(3) . ?
N1 C11 1.357(3) . ?
N2 C1 1.326(3) . ?
N2 C12 1.357(3) . ?
N3 C15 1.415(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 H15 0.479(4) . ?
N4 C19 1.375(5) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 H19 0.497(4) . ?
N5 C21 1.312(4) . ?
N5 C22 1.432(4) . ?
N5 C23 1.476(4) . ?
C1 C2 1.403(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.409(3) . ?
C4 C5 1.425(4) . ?
C5 C6 1.340(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(4) . ?
C6 H6 0.9300 . ?
C7 C11 1.400(3) . ?
C7 C8 1.404(4) . ?
C8 C9 1.354(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.428(3) . ?
C13 C14 1.504(3) . ?
C14 C16 1.390(3) 2_657 ?
C14 C15 1.400(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.938(2) . ?
C16 C14 1.390(3) 2_657 ?
C16 H16 0.9300 . ?
C17 C18 1.508(3) . ?
C18 C20 1.393(3) . ?
C18 C19 1.405(4) . ?
C19 H19 0.928(2) . ?
C20 C19 1.390(3) 2_567 ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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
N3 H3A N5 0.86 2.58 3.289(5) 139.9 2_556
N4 H4A O2 0.86 2.21 3.043(5) 162.1 2_667
N3 H3B O1 0.86 2.01 2.619(5) 127.1 .
O5 H5A O4 0.837(10) 1.932(15) 2.726(3) 158(3) .
O5 H5B O6 0.836(10) 2.060(12) 2.884(3) 168(3) .
loop_
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O3 Cu O1 C13 -78.75(19) . . . . ?
N1 Cu O1 C13 87.21(19) . . . . ?
O5 Cu O1 C13 -176.82(19) . . . . ?
O3 Cu O1 H3B 66.3 . . . . ?
N1 Cu O1 H3B -127.8 . . . . ?
O5 Cu O1 H3B -31.8 . . . . ?
O1 Cu O3 C17 -60.84(19) . . . . ?
N2 Cu O3 C17 117.45(19) . . . . ?
N1 Cu O3 C17 -176.1(2) . . . . ?
O5 Cu O3 C17 27.2(2) . . . . ?
O1 Cu O3 H4B 75.7 . . . . ?
N2 Cu O3 H4B -106.0 . . . . ?
N1 Cu O3 H4B -39.5 . . . . ?
O5 Cu O3 H4B 163.7 . . . . ?
O1 Cu N1 C10 -8.2(2) . . . . ?
O3 Cu N1 C10 106.9(3) . . . . ?
N2 Cu N1 C10 174.8(2) . . . . ?
O5 Cu N1 C10 -96.2(2) . . . . ?
O1 Cu N1 C11 168.70(16) . . . . ?
O3 Cu N1 C11 -76.2(3) . . . . ?
N2 Cu N1 C11 -8.29(16) . . . . ?
O5 Cu N1 C11 80.68(16) . . . . ?
O3 Cu N2 C1 -11.6(2) . . . . ?
N1 Cu N2 C1 -177.3(2) . . . . ?
O5 Cu N2 C1 86.5(2) . . . . ?
O3 Cu N2 C12 173.61(16) . . . . ?
N1 Cu N2 C12 7.97(16) . . . . ?
O5 Cu N2 C12 -88.22(16) . . . . ?
C12 N2 C1 C2 0.5(4) . . . . ?
Cu N2 C1 C2 -174.02(17) . . . . ?
N2 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C12 -0.5(4) . . . . ?
C2 C3 C4 C5 -179.7(3) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C12 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C6 C7 C11 1.9(4) . . . . ?
C5 C6 C7 C8 -176.2(3) . . . . ?
C11 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C9 176.6(3) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C11 N1 C10 C9 -2.0(4) . . . . ?
Cu N1 C10 C9 174.8(2) . . . . ?
C8 C9 C10 N1 -0.3(5) . . . . ?
C10 N1 C11 C7 2.5(4) . . . . ?
Cu N1 C11 C7 -174.75(19) . . . . ?
C10 N1 C11 C12 -175.4(2) . . . . ?
Cu N1 C11 C12 7.3(3) . . . . ?
C8 C7 C11 N1 -0.8(4) . . . . ?
C6 C7 C11 N1 -179.0(2) . . . . ?
C8 C7 C11 C12 177.1(2) . . . . ?
C6 C7 C11 C12 -1.2(4) . . . . ?
C1 N2 C12 C4 -0.1(3) . . . . ?
Cu N2 C12 C4 175.24(17) . . . . ?
C1 N2 C12 C11 178.2(2) . . . . ?
Cu N2 C12 C11 -6.4(3) . . . . ?
C3 C4 C12 N2 0.1(4) . . . . ?
C5 C4 C12 N2 179.4(2) . . . . ?
C3 C4 C12 C11 -178.2(2) . . . . ?
C5 C4 C12 C11 1.1(4) . . . . ?
N1 C11 C12 N2 -0.6(3) . . . . ?
C7 C11 C12 N2 -178.6(2) . . . . ?
N1 C11 C12 C4 177.7(2) . . . . ?
C7 C11 C12 C4 -0.3(4) . . . . ?
Cu O1 C13 O2 -5.9(4) . . . . ?
H3B O1 C13 O2 -158.1 . . . . ?
Cu O1 C13 C14 176.20(16) . . . . ?
H3B O1 C13 C14 24.0 . . . . ?
O2 C13 C14 C16 -14.2(4) . . . 2_657 ?
O1 C13 C14 C16 163.8(2) . . . 2_657 ?
O2 C13 C14 C15 166.3(3) . . . . ?
O1 C13 C14 C15 -15.7(4) . . . . ?
C16 C14 C15 C16 -0.1(4) 2_657 . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
C16 C14 C15 N3 176.2(3) 2_657 . . . ?
C13 C14 C15 N3 -4.3(4) . . . . ?
C14 C15 C16 C14 0.1(4) . . . 2_657 ?
N3 C15 C16 C14 -176.4(3) . . . 2_657 ?
H19 O4 C17 O3 140.9(8) . . . . ?
H19 O4 C17 C18 -40.8(5) . . . . ?
Cu O3 C17 O4 -19.3(4) . . . . ?
H4B O3 C17 O4 -159.8 . . . . ?
Cu O3 C17 C18 162.29(15) . . . . ?
H4B O3 C17 C18 21.7 . . . . ?
O4 C17 C18 C20 -12.4(3) . . . . ?
O3 C17 C18 C20 166.1(2) . . . . ?
O4 C17 C18 C19 166.4(3) . . . . ?
O3 C17 C18 C19 -15.1(3) . . . . ?
C20 C18 C19 N4 175.0(3) . . . . ?
C17 C18 C19 N4 -3.8(5) . . . . ?
C20 C18 C19 C20 -1.0(4) . . . 2_567 ?
C17 C18 C19 C20 -179.8(2) . . . 2_567 ?
C19 C18 C20 C19 1.1(4) . . . 2_567 ?
C17 C18 C20 C19 179.9(2) . . . 2_567 ?
C22 N5 C21 O6 -1.1(6) . . . . ?
C23 N5 C21 O6 -174.9(4) . . . . ?
