#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:10:23 +0200 (mar 06 de oct de 2020) $
#$Revision: 257760 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/93/7059358.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_7059358
loop_
_publ_author_name
'Xi, Wei'
'Song, Fu-Qiang'
'Xia, Xue-Li'
'Song, Xue-Qin'
_publ_section_title
;
 Tuned structure and DNA binding properties of metal complexes based on a
 new 4-acylpyrazolone derivative
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2281
_journal_page_last               2290
_journal_paper_doi               10.1039/C9NJ05948B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C25 H21 Cu N5 O6), 2(C H4 O)'
_chemical_formula_sum            'C52 H50 Cu2 N10 O14'
_chemical_formula_weight         1166.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                114.677(6)
_cell_angle_beta                 91.405(4)
_cell_angle_gamma                102.244(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7140(5)
_cell_length_b                   11.3202(6)
_cell_length_c                   11.9538(7)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6720
_cell_measurement_theta_min      3.4660
_cell_volume                     1276.96(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   26.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -99.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -38.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075   57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  -77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  178.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  178.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega  -48.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  -57.0000  -60.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0003600000
_diffrn_orient_matrix_UB_12      -0.0690294000
_diffrn_orient_matrix_UB_13      -0.0285856000
_diffrn_orient_matrix_UB_21      -0.0681622000
_diffrn_orient_matrix_UB_22      -0.0169129000
_diffrn_orient_matrix_UB_23      -0.0119308000
_diffrn_orient_matrix_UB_31      0.0043203000
_diffrn_orient_matrix_UB_32      0.0025685000
_diffrn_orient_matrix_UB_33      -0.0580942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             4735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05948b2.cif
_cod_data_source_block           songxq_0512_1
_cod_depositor_comments
'Adding full bibliography for 7059357--7059359.cif.'
_cod_original_cell_volume        1276.96(13)
_cod_database_code               7059358
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6A
 0.85 with sigma of 0.01
 C25-H6A
 1.877851 with sigma of 0.02
 Cu1-H6A
 2.532732 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C23(H23), C22(H22), C21(H21), C20(H20)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O7(H7)
;
_olex2_date_sample_data_collection 1400126493.03
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41910(3) -0.03597(3) 0.22697(3) 0.03164(15) Uani 1 1 d D . . . .
C1 C 0.7300(3) -0.2589(3) 0.5978(3) 0.0359(6) Uani 1 1 d . . . . .
C2 C 0.8402(3) -0.1597(3) 0.6215(3) 0.0436(7) Uani 1 1 d . . . . .
H2 H 0.9134 -0.1560 0.6675 0.052 Uiso 1 1 calc R . . . .
C3 C 0.8407(3) -0.0653(3) 0.5761(3) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.9153 0.0007 0.5891 0.052 Uiso 1 1 calc R . . . .
C4 C 0.7293(3) -0.0700(3) 0.5111(2) 0.0317(6) Uani 1 1 d . . . . .
C5 C 0.6185(3) -0.1722(3) 0.4875(3) 0.0388(7) Uani 1 1 d . . . . .
H5 H 0.5444 -0.1761 0.4425 0.047 Uiso 1 1 calc R . . . .
C6 C 0.6195(3) -0.2666(3) 0.5307(3) 0.0400(7) Uani 1 1 d . . . . .
H6 H 0.5464 -0.3352 0.5151 0.048 Uiso 1 1 calc R . . . .
C7 C 0.9125(3) 0.3403(3) 0.4846(3) 0.0503(8) Uani 1 1 d . . . . .
H7A H 0.9737 0.3584 0.5532 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.8674 0.4102 0.5076 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.9567 0.3367 0.4148 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.8186(3) 0.2092(3) 0.4507(3) 0.0360(6) Uani 1 1 d . . . . .
C9 C 0.7010(2) 0.1500(3) 0.3686(2) 0.0318(6) Uani 1 1 d . . . . .
C10 C 0.6445(2) 0.0364(3) 0.3864(2) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.6464(3) 0.1862(3) 0.2807(3) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.7210(3) 0.2975(3) 0.2543(2) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.8298(3) 0.2832(3) 0.1966(3) 0.0450(7) Uani 1 1 d . . . . .
H13 H 0.8565 0.2042 0.1740 0.054 Uiso 1 1 calc R . . . .
C14 C 0.9002(3) 0.3855(4) 0.1717(3) 0.0566(9) Uani 1 1 d . . . . .
H14 H 0.9736 0.3752 0.1323 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8604(3) 0.5027(4) 0.2058(3) 0.0594(10) Uani 1 1 d . . . . .
H15 H 0.9066 0.5716 0.1890 0.071 Uiso 1 1 calc R . . . .
C16 C 0.7526(4) 0.5172(3) 0.2644(4) 0.0585(9) Uani 1 1 d . . . . .
H16 H 0.7266 0.5966 0.2878 0.070 Uiso 1 1 calc R . . . .
C17 C 0.6821(3) 0.4160(3) 0.2892(3) 0.0455(7) Uani 1 1 d . . . . .
H17 H 0.6090 0.4270 0.3290 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3627(3) 0.0820(3) 0.0881(2) 0.0329(6) Uani 1 1 d . . . . .
C19 C 0.2966(3) 0.1124(3) -0.0026(2) 0.0322(6) Uani 1 1 d . . . . .
C24 C 0.3653(3) 0.1822(3) -0.0642(3) 0.0349(6) Uani 1 1 d . . . . .
C23 C 0.2991(3) 0.2071(3) -0.1495(3) 0.0424(7) Uani 1 1 d . . . . .
H23 H 0.3446 0.2526 -0.1908 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1680(3) 0.1660(3) -0.1740(3) 0.0485(8) Uani 1 1 d . . . . .
H22 H 0.1253 0.1836 -0.2318 0.058 Uiso 1 1 calc R . . . .
C21 C 0.0983(3) 0.0985(3) -0.1136(3) 0.0507(8) Uani 1 1 d . . . . .
H21 H 0.0090 0.0716 -0.1297 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1625(3) 0.0714(3) -0.0294(3) 0.0451(7) Uani 1 1 d . . . . .
H20 H 0.1157 0.0250 0.0105 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1736(3) -0.2515(4) 0.1648(4) 0.0710(12) Uani 1 1 d D . . . .
H25A H 0.1380 -0.1893 0.1470 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.1178 -0.2864 0.2113 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.1817 -0.3239 0.0884 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.3781(5) 0.5117(5) 0.1354(5) 0.0923(15) Uani 1 1 d . . . . .
H26A H 0.4055 0.5508 0.0799 0.138 Uiso 1 1 calc GR . . . .
H26B H 0.2948 0.4508 0.1023 0.138 Uiso 1 1 calc GR . . . .
H26C H 0.4388 0.4639 0.1445 0.138 Uiso 1 1 calc GR . . . .
N1 N 0.7311(3) -0.3599(3) 0.6439(3) 0.0477(6) Uani 1 1 d . . . . .
N2 N 0.7311(2) 0.0290(2) 0.4677(2) 0.0341(5) Uani 1 1 d . . . . .
N3 N 0.8383(2) 0.1381(2) 0.5089(2) 0.0393(6) Uani 1 1 d . . . . .
N4 N 0.4820(2) 0.1531(2) 0.1333(2) 0.0334(5) Uani 1 1 d . . . . .
N5 N 0.5321(2) 0.1168(2) 0.2196(2) 0.0315(5) Uani 1 1 d . . . . .
O1 O 0.6372(2) -0.4558(2) 0.6108(3) 0.0664(8) Uani 1 1 d . . . . .
O2 O 0.8240(2) -0.3445(3) 0.7129(3) 0.0719(8) Uani 1 1 d . . . . .
O3 O 0.53529(17) -0.05169(18) 0.33990(18) 0.0350(4) Uani 1 1 d . . . . .
O4 O 0.30292(18) -0.0092(2) 0.11960(19) 0.0377(5) Uani 1 1 d . . . . .
O5 O 0.49592(18) 0.2251(2) -0.04393(19) 0.0440(5) Uani 1 1 d . . . . .
H5A H 0.5237 0.2091 0.0114 0.066 Uiso 1 1 calc GR . . . .
O6 O 0.29593(18) -0.1854(2) 0.2348(2) 0.0405(5) Uani 1 1 d D . . . .
H6A H 0.3237(19) -0.239(2) 0.256(3) 0.061 Uiso 1 1 d DR . . . .
O7 O 0.3709(3) 0.6135(2) 0.2519(3) 0.0784(9) Uani 1 1 d . . . . .
H7 H 0.3572 0.5815 0.3018 0.118 Uiso 1 1 calc GR . . . .
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
N5 Cu1 O6 176.47(8) . . ?
O3 Cu1 N5 95.47(8) . . ?
O3 Cu1 O4 176.62(8) . . ?
O3 Cu1 O6 87.17(8) . . ?
O4 Cu1 N5 82.52(8) . . ?
O4 Cu1 O6 94.73(8) . . ?
C2 C1 C6 121.9(2) . . ?
C2 C1 N1 118.8(3) . . ?
C6 C1 N1 119.3(3) . . ?
C1 C2 C3 119.1(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 N2 118.7(2) . . ?
C5 C4 N2 121.0(2) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C1 119.3(3) . . ?
C9 C8 C7 129.9(2) . . ?
N3 C8 C7 117.8(2) . . ?
N3 C8 C9 112.2(2) . . ?
C8 C9 C11 131.4(2) . . ?
C10 C9 C8 104.8(2) . . ?
C10 C9 C11 123.8(2) . . ?
N2 C10 C9 106.1(2) . . ?
O3 C10 C9 131.7(2) . . ?
O3 C10 N2 122.1(2) . . ?
C9 C11 C12 120.6(2) . . ?
N5 C11 C9 119.0(2) . . ?
N5 C11 C12 120.4(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C17 119.6(3) . . ?
C17 C12 C11 120.5(3) . . ?
C12 C13 C14 120.6(3) . . ?
C15 C14 C13 119.5(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 121.1(3) . . ?
C16 C17 C12 119.4(3) . . ?
N4 C18 C19 116.1(2) . . ?
O4 C18 C19 119.9(2) . . ?
O4 C18 N4 124.0(2) . . ?
C24 C19 C18 121.5(2) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 C24 118.3(2) . . ?
C23 C24 C19 119.5(3) . . ?
O5 C24 C19 122.1(2) . . ?
O5 C24 C23 118.5(2) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C22 C21 120.5(3) . . ?
C20 C21 C22 119.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
O1 N1 C1 118.0(2) . . ?
O2 N1 C1 118.6(3) . . ?
O2 N1 O1 123.4(3) . . ?
C10 N2 C4 130.7(2) . . ?
C10 N2 N3 111.4(2) . . ?
N3 N2 C4 117.9(2) . . ?
C8 N3 N2 105.4(2) . . ?
C18 N4 N5 110.4(2) . . ?
C11 N5 Cu1 129.59(18) . . ?
C11 N5 N4 117.8(2) . . ?
N4 N5 Cu1 112.61(15) . . ?
C10 O3 Cu1 120.05(15) . . ?
C18 O4 Cu1 109.74(16) . . ?
C25 O6 Cu1 126.95(19) . . ?
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 N5 1.926(2) . ?
Cu1 O3 1.9016(18) . ?
Cu1 O4 1.9224(18) . ?
Cu1 O6 1.9504(18) . ?
C1 C2 1.375(4) . ?
C1 C6 1.380(4) . ?
C1 N1 1.464(3) . ?
C2 C3 1.385(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.399(4) . ?
C4 N2 1.415(3) . ?
C5 C6 1.369(4) . ?
C7 C8 1.490(4) . ?
C8 C9 1.425(4) . ?
C8 N3 1.307(3) . ?
C9 C10 1.405(4) . ?
C9 C11 1.430(4) . ?
C10 N2 1.366(3) . ?
C10 O3 1.297(3) . ?
C11 C12 1.497(4) . ?
C11 N5 1.311(3) . ?
C12 C13 1.374(4) . ?
C12 C17 1.388(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.380(5) . ?
C15 C16 1.369(5) . ?
C16 C17 1.379(4) . ?
C18 C19 1.474(3) . ?
C18 N4 1.319(3) . ?
C18 O4 1.294(3) . ?
C19 C24 1.406(4) . ?
C19 C20 1.397(4) . ?
C24 C23 1.382(4) . ?
C24 O5 1.360(3) . ?
C23 C22 1.365(4) . ?
C22 C21 1.381(4) . ?
C21 C20 1.376(4) . ?
C25 O6 1.409(4) . ?
C26 O7 1.406(6) . ?
N1 O1 1.227(3) . ?
N1 O2 1.212(3) . ?
N2 N3 1.396(3) . ?
N4 N5 1.394(3) . ?
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
C1 C2 C3 C4 2.0(5) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 N1 O1 -172.3(3) . . . . ?
C2 C1 N1 O2 8.1(5) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C2 C3 C4 N2 178.7(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C3 C4 N2 C10 168.3(3) . . . . ?
C3 C4 N2 N3 -9.8(4) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 N2 N3 C8 176.8(3) . . . . ?
C5 C4 N2 C10 -10.6(5) . . . . ?
C5 C4 N2 N3 171.3(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C1 N1 O1 7.0(5) . . . . ?
C6 C1 N1 O2 -172.7(3) . . . . ?
C7 C8 C9 C10 -171.8(3) . . . . ?
C7 C8 C9 C11 10.6(6) . . . . ?
C7 C8 N3 N2 174.6(3) . . . . ?
C8 C9 C10 N2 -3.9(3) . . . . ?
C8 C9 C10 O3 177.1(3) . . . . ?
C8 C9 C11 C12 5.8(5) . . . . ?
C8 C9 C11 N5 -177.0(3) . . . . ?
C9 C8 N3 N2 -1.0(4) . . . . ?
C9 C10 N2 C4 -174.6(3) . . . . ?
C9 C10 N2 N3 3.6(3) . . . . ?
C9 C10 O3 Cu1 -1.0(4) . . . . ?
C9 C11 C12 C13 66.9(4) . . . . ?
C9 C11 C12 C17 -112.3(3) . . . . ?
C9 C11 N5 Cu1 -0.8(4) . . . . ?
C9 C11 N5 N4 -179.1(2) . . . . ?
C10 C9 C11 C12 -171.4(3) . . . . ?
C10 C9 C11 N5 5.8(4) . . . . ?
C10 N2 N3 C8 -1.6(3) . . . . ?
C11 C9 C10 N2 173.9(3) . . . . ?
C11 C9 C10 O3 -5.1(5) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
C11 C12 C17 C16 179.7(3) . . . . ?
C12 C11 N5 Cu1 176.3(2) . . . . ?
C12 C11 N5 N4 -2.0(4) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C12 C17 C16 0.6(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
C17 C12 C13 C14 -0.7(4) . . . . ?
C18 C19 C24 C23 179.3(3) . . . . ?
C18 C19 C24 O5 0.1(4) . . . . ?
C18 C19 C20 C21 180.0(3) . . . . ?
C18 N4 N5 Cu1 6.9(3) . . . . ?
C18 N4 N5 C11 -174.5(3) . . . . ?
C19 C18 N4 N5 178.6(2) . . . . ?
C19 C18 O4 Cu1 174.9(2) . . . . ?
C19 C24 C23 C22 0.6(5) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
C24 C23 C22 C21 0.1(5) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C22 C21 C20 C19 0.8(5) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C19 C24 O5 -179.7(3) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
N1 C1 C6 C5 -179.9(3) . . . . ?
N2 C4 C5 C6 -179.9(3) . . . . ?
N2 C10 O3 Cu1 -179.8(2) . . . . ?
N3 C8 C9 C10 3.2(4) . . . . ?
N3 C8 C9 C11 -174.4(3) . . . . ?
N4 C18 C19 C24 18.0(4) . . . . ?
N4 C18 C19 C20 -162.2(3) . . . . ?
N4 C18 O4 Cu1 -5.8(4) . . . . ?
N5 C11 C12 C13 -110.2(3) . . . . ?
N5 C11 C12 C17 70.6(4) . . . . ?
O3 C10 N2 C4 4.5(5) . . . . ?
O3 C10 N2 N3 -177.3(3) . . . . ?
O4 C18 C19 C24 -162.7(3) . . . . ?
O4 C18 C19 C20 17.1(4) . . . . ?
O4 C18 N4 N5 -0.7(4) . . . . ?
O5 C24 C23 C22 179.8(3) . . . . ?
