#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:09:14 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704616.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_7704616
loop_
_publ_author_name
'Lopera, Alberto'
'Gil-Martínez, Ariadna'
'Pitarch-Jarque, Javier'
'Verdejo, Begoña'
'Blasco, Salvador'
'Clares, M. Paz'
'Jiménez, Hermas R'
'García-España, Enrique'
_publ_section_title
;
 Influence of the chain length and metal : ligand ratio on
 the self-organization processes of Cu²⁺ complexes of [1 + 1]
 1H-pyrazole azamacrocycles.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8614
_journal_page_last               8624
_journal_paper_doi               10.1039/d0dt01056a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H46 Cu2 N12, 4(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C24 H54 Cl4 Cu2 N12 O20'
_chemical_formula_weight         1099.67
_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
_audit_creation_date             2020-04-27
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                112.721(6)
_cell_angle_beta                 99.370(5)
_cell_angle_gamma                109.507(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2355(5)
_cell_length_b                   11.6706(7)
_cell_length_c                   11.9460(9)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1
_cell_volume                     1054.57(15)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.898
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+0.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4029
_reflns_number_total             4730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01056a2.cif
_cod_data_source_block           1_penta
_cod_depositor_comments
'Adding full bibliography for 7704616--7704620.cif.'
_cod_original_cell_volume        1054.56(13)
_cod_database_code               7704616
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.687
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2C,H2D} of O2, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  {H1C,H1D} of O1
2. Restrained distances
 O2-H2D
 0.82 with sigma of 0.02
 O2-H2C
 0.82 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
4.a Free rotating group:
 O1(H1C,H1D)
4.b Rotating group with stretchable bonds:
 O2(H2C,H2D)
4.c Ternary CH refined with riding coordinates:
 N5(H5), N4(H4), N1(H1)
4.d Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C9(H9A,H9B), C1(H1A,H1B), C10(H10A,H10B), C12(H12A,H12B), C7(H7A,
 H7B), C2(H2A,H2B), C8(H8A,H8B), C11(H11A,H11B), C6(H6C,H6D)
4.e Aromatic/amide H refined with riding coordinates:
 C4(H4A)
;
_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 0.65153(3) 1.19679(3) 0.08433(3) 0.01357(9) Uani 1 1 d . . . . .
Cl2 Cl 0.84137(7) 0.69811(6) 0.37779(6) 0.01896(14) Uani 1 1 d . . . . .
Cl1 Cl 0.73768(7) 0.54720(6) 0.75520(6) 0.01874(14) Uani 1 1 d . . . . .
O23 O 0.7248(3) 0.6563(3) 0.4367(2) 0.0507(7) Uani 1 1 d . . . . .
O12 O 0.6771(2) 0.5327(2) 0.62930(17) 0.0260(4) Uani 1 1 d . . . . .
O1 O 0.7279(3) 0.0731(3) 0.5444(3) 0.0645(8) Uani 1 1 d . . . . .
H1C H 0.819225 0.103600 0.533870 0.097 Uiso 1 1 d G . . . .
H1D H 0.674402 -0.007726 0.481181 0.097 Uiso 1 1 d G . . . .
O11 O 0.8729(3) 0.5131(2) 0.7630(2) 0.0378(5) Uani 1 1 d . . . . .
O24 O 0.7584(3) 0.6703(2) 0.25214(19) 0.0400(6) Uani 1 1 d . . . . .
O13 O 0.6101(3) 0.4572(2) 0.77760(19) 0.0365(5) Uani 1 1 d . . . . .
N5 N 0.1675(2) 0.7722(2) 0.01837(19) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.060691 0.710703 -0.049185 0.020 Uiso 1 1 calc R . . . .
O22 O 0.9436(3) 0.8416(2) 0.4575(2) 0.0462(6) Uani 1 1 d . . . . .
O14 O 0.7913(2) 0.68766(19) 0.85246(18) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.5164(3) 0.1887(2) 0.5712(2) 0.0378(5) Uani 1 1 d D . . . .
H2C H 0.5329(4) 0.2589(11) 0.6358(10) 0.045 Uiso 1 1 d DGR . . . .
H2D H 0.5968(12) 0.1756(3) 0.5708(2) 0.045 Uiso 1 1 d DGR . . . .
O21 O 0.9334(3) 0.6203(2) 0.3682(2) 0.0460(6) Uani 1 1 d . . . . .
N6 N 0.4255(3) 1.2573(2) 0.3832(2) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.470837 1.239136 0.442016 0.025 Uiso 0.5 1 calc R . P . .
H6B H 0.395457 1.322778 0.423345 0.025 Uiso 0.5 1 calc R . P . .
C9 C 0.1482(3) 0.8904(2) 0.1100(2) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.077739 0.858638 0.154171 0.024 Uiso 1 1 calc R . . . .
H9B H 0.095013 0.924413 0.062005 0.024 Uiso 1 1 calc R . . . .
N4 N 0.3734(2) 0.6425(2) -0.06215(19) 0.0150(4) Uani 1 1 d . . . . .
H4 H 0.365892 0.573771 -0.145342 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6960(3) 1.2825(3) 0.3631(2) 0.0195(5) Uani 1 1 d . . . . .
H1A H 0.762219 1.345319 0.452820 0.023 Uiso 1 1 calc R . . . .
H1B H 0.655348 1.189296 0.351992 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3085(3) 1.0082(2) 0.2093(2) 0.0186(5) Uani 1 1 d . . . . .
H10A H 0.384654 1.034683 0.166779 0.022 Uiso 1 1 calc R . . . .
H10B H 0.355768 0.979615 0.266243 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5530(3) 1.3138(3) 0.3303(2) 0.0202(5) Uani 1 1 d . . . . .
H12A H 0.590390 1.412806 0.366538 0.024 Uiso 1 1 calc R . . . .
H12B H 0.505840 1.272682 0.237555 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2328(3) 0.5786(2) -0.0263(2) 0.0180(5) Uani 1 1 d . . . . .
H7A H 0.253470 0.519711 0.006987 0.022 Uiso 1 1 calc R . . . .
H7B H 0.135395 0.521940 -0.101996 0.022 Uiso 1 1 calc R . . . .
N1 N 0.7991(2) 1.2957(2) 0.28126(18) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.869886 1.392943 0.310596 0.018 Uiso 1 1 calc R . . . .
C2 C 0.8983(3) 1.2180(2) 0.2866(2) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.941852 1.235750 0.374296 0.022 Uiso 1 1 calc R . . . .
H2B H 0.988396 1.245736 0.256101 0.022 Uiso 1 1 calc R . . . .
N3 N 0.5692(2) 0.90565(19) 0.03680(19) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.6653(2) 1.0423(2) 0.10190(18) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.2065(3) 0.6893(3) 0.0748(2) 0.0193(5) Uani 1 1 d . . . . .
H8A H 0.117459 0.647483 0.100628 0.023 Uiso 1 1 calc R . . . .
H8B H 0.304194 0.747583 0.150235 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7666(3) 0.9445(2) 0.2010(2) 0.0165(5) Uani 1 1 d . . . . .
H4A H 0.831875 0.931582 0.258555 0.020 Uiso 1 1 calc R . . . .
C11 C 0.2760(3) 1.1300(3) 0.2866(2) 0.0215(6) Uani 1 1 d . . . . .
H11A H 0.220292 1.151874 0.227191 0.026 Uiso 1 1 calc R . . . .
H11B H 0.203265 1.102606 0.331100 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5351(3) 0.6909(2) 0.0355(2) 0.0166(5) Uani 1 1 d . . . . .
H6C H 0.517512 0.665238 0.102005 0.020 Uiso 1 1 calc R . . . .
H6D H 0.597875 0.646915 -0.006118 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7849(3) 1.0675(2) 0.2011(2) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.6279(3) 0.8451(2) 0.0949(2) 0.0149(5) 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'
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'
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 N5 83.16(8) 2_675 2_675 ?
N4 Cu1 N1 102.78(8) 2_675 . ?
N1 Cu1 N5 103.92(8) . 2_675 ?
N3 Cu1 N5 110.59(8) 2_675 2_675 ?
N3 Cu1 N4 81.71(8) 2_675 2_675 ?
N3 Cu1 N1 145.50(8) 2_675 . ?
N2 Cu1 N5 98.24(8) . 2_675 ?
N2 Cu1 N4 177.69(8) . 2_675 ?
N2 Cu1 N1 78.71(8) . . ?
N2 Cu1 N3 96.05(8) . 2_675 ?
O24 Cl2 O23 109.58(15) . . ?
O22 Cl2 O23 107.83(15) . . ?
O22 Cl2 O24 111.01(14) . . ?
O22 Cl2 O21 110.90(14) . . ?
O21 Cl2 O23 108.10(16) . . ?
O21 Cl2 O24 109.37(13) . . ?
O12 Cl1 O14 110.06(12) . . ?
O11 Cl1 O12 109.50(13) . . ?
O11 Cl1 O13 110.03(14) . . ?
O11 Cl1 O14 108.85(13) . . ?
O13 Cl1 O12 109.40(12) . . ?
O13 Cl1 O14 108.99(12) . . ?
H1C O1 H1D 104.5 . . ?
Cu1 N5 H5 105.9 2_675 . ?
C9 N5 Cu1 121.20(16) . 2_675 ?
C9 N5 H5 105.9 . . ?
C8 N5 Cu1 102.99(14) . 2_675 ?
C8 N5 H5 105.9 . . ?
C8 N5 C9 113.73(19) . . ?
H2C O2 H2D 112.8 . . ?
H6A N6 H6B 107.4 . . ?
C12 N6 H6A 108.4 . . ?
C12 N6 H6B 108.4 . . ?
C11 N6 H6A 108.4 . . ?
C11 N6 H6B 108.4 . . ?
C11 N6 C12 115.7(2) . . ?
N5 C9 H9A 108.9 . . ?
N5 C9 H9B 108.9 . . ?
N5 C9 C10 113.3(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
Cu1 N4 H4 108.5 2_675 . ?
C7 N4 Cu1 106.69(14) . 2_675 ?
C7 N4 H4 108.5 . . ?
C7 N4 C6 112.58(19) . . ?
C6 N4 Cu1 111.89(14) . 2_675 ?
C6 N4 H4 108.5 . . ?
H1A C1 H1B 107.9 . . ?
C12 C1 H1A 109.1 . . ?
C12 C1 H1B 109.1 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C12 112.3(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 C11 108.5(2) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N6 C12 C1 110.3(2) . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
C1 C12 H12A 109.6 . . ?
C1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C8 110.21(19) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
Cu1 N1 H1 110.8 . . ?
C1 N1 Cu1 110.58(15) . . ?
C1 N1 H1 110.8 . . ?
C1 N1 C2 108.32(19) . . ?
C2 N1 Cu1 105.31(14) . . ?
C2 N1 H1 110.8 . . ?
N1 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
N1 C2 C3 106.42(19) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
N2 N3 Cu1 130.25(15) . 2_675 ?
C5 N3 Cu1 118.74(16) . 2_675 ?
C5 N3 N2 108.48(19) . . ?
N3 N2 Cu1 132.75(15) . . ?
C3 N2 Cu1 118.81(16) . . ?
C3 N2 N3 108.28(19) . . ?
N5 C8 C7 107.9(2) . . ?
N5 C8 H8A 110.1 . . ?
N5 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C3 C4 H4A 128.0 . . ?
C3 C4 C5 104.0(2) . . ?
C5 C4 H4A 128.0 . . ?
N6 C11 C10 114.4(2) . . ?
N6 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N4 C6 H6C 109.7 . . ?
N4 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
C5 C6 N4 109.72(19) . . ?
C5 C6 H6C 109.7 . . ?
C5 C6 H6D 109.7 . . ?
N2 C3 C2 114.2(2) . . ?
N2 C3 C4 109.7(2) . . ?
C4 C3 C2 136.0(2) . . ?
N3 C5 C4 109.6(2) . . ?
N3 C5 C6 116.1(2) . . ?
C4 C5 C6 134.3(2) . . ?
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 2.244(2) 2_675 ?
Cu1 N4 2.0725(19) 2_675 ?
Cu1 N1 2.129(2) . ?
Cu1 N3 1.938(2) 2_675 ?
Cu1 N2 1.9359(19) . ?
Cl2 O23 1.434(2) . ?
Cl2 O24 1.424(2) . ?
Cl2 O22 1.422(2) . ?
Cl2 O21 1.424(2) . ?
Cl1 O12 1.4389(18) . ?
Cl1 O11 1.432(2) . ?
Cl1 O13 1.434(2) . ?
Cl1 O14 1.4427(19) . ?
O1 H1C 0.8504 . ?
O1 H1D 0.8496 . ?
N5 H5 0.9800 . ?
N5 C9 1.482(3) . ?
N5 C8 1.475(3) . ?
O2 H2C 0.824(12) . ?
O2 H2D 0.807(12) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C12 1.505(3) . ?
N6 C11 1.495(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(3) . ?
N4 H4 0.9800 . ?
N4 C7 1.485(3) . ?
N4 C6 1.507(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C12 1.515(3) . ?
C1 N1 1.486(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.512(3) . ?
N1 H1 0.9800 . ?
N1 C2 1.499(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(3) . ?
N3 N2 1.344(3) . ?
N3 C5 1.337(3) . ?
N2 C3 1.341(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4A 0.9300 . ?
C4 C3 1.387(3) . ?
C4 C5 1.391(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C6 C5 1.504(3) . ?
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
_geom_hbond_publ_flag
O1 H1C O22 0.85 2.04 2.867(4) 164.4 2_766 yes
O1 H1D O2 0.85 2.02 2.730(3) 140.2 2_656 yes
O2 H2C O13 0.82 2.05 2.859(3) 166.1 . yes
O2 H2D O1 0.81 1.95 2.714(4) 158.2 . yes
N6 H6A O2 0.89 1.89 2.760(3) 166.0 1_565 yes
N6 H6B O23 0.89 2.13 2.792(3) 130.1 2_676 yes
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
Cu1 N5 C9 C10 -49.8(3) 2_675 . . . ?
Cu1 N5 C8 C7 -43.6(2) 2_675 . . . ?
Cu1 N4 C7 C8 -44.4(2) 2_675 . . . ?
Cu1 N4 C6 C5 3.5(2) 2_675 . . . ?
Cu1 N1 C2 C3 -41.6(2) . . . . ?
Cu1 N3 N2 Cu1 -13.9(3) 2_675 . . . ?
Cu1 N3 N2 C3 161.40(17) 2_675 . . . ?
Cu1 N3 C5 C4 -163.90(16) 2_675 . . . ?
Cu1 N3 C5 C6 16.0(3) 2_675 . . . ?
Cu1 N2 C3 C2 -1.3(3) . . . . ?
Cu1 N2 C3 C4 175.99(16) . . . . ?
N5 C9 C10 C11 172.9(2) . . . . ?
C9 N5 C8 C7 -176.6(2) . . . . ?
C9 C10 C11 N6 -176.4(2) . . . . ?
N4 C7 C8 N5 62.0(3) . . . . ?
N4 C6 C5 N3 -12.1(3) . . . . ?
N4 C6 C5 C4 167.8(3) . . . . ?
C1 N1 C2 C3 76.8(2) . . . . ?
C12 N6 C11 C10 57.9(3) . . . . ?
C12 C1 N1 Cu1 -45.7(2) . . . . ?
C12 C1 N1 C2 -160.59(19) . . . . ?
C7 N4 C6 C5 -116.6(2) . . . . ?
N1 C1 C12 N6 162.22(19) . . . . ?
N1 C2 C3 N2 30.3(3) . . . . ?
N1 C2 C3 C4 -146.1(3) . . . . ?
N3 N2 C3 C2 -177.4(2) . . . . ?
N3 N2 C3 C4 -0.1(3) . . . . ?
N2 N3 C5 C4 -0.1(3) . . . . ?
N2 N3 C5 C6 179.8(2) . . . . ?
C8 N5 C9 C10 73.8(3) . . . . ?
C11 N6 C12 C1 -105.4(2) . . . . ?
C6 N4 C7 C8 78.8(2) . . . . ?
C3 C4 C5 N3 0.1(3) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C5 N3 N2 Cu1 -175.18(17) . . . . ?
C5 N3 N2 C3 0.1(3) . . . . ?
C5 C4 C3 C2 176.4(3) . . . . ?
C5 C4 C3 N2 0.0(3) . . . . ?
