#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:47:08 +0300 (Thu, 05 May 2022) $
#$Revision: 275032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061345.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_7061345
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Clérac, Rodolphe'
'Rouzières, Mathieu'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_publ_section_title
;
 Structural diversity and magnetic properties of copper(ii) quinaldinate
 compounds with amino alcohols
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6899
_journal_page_last               6920
_journal_paper_doi               10.1039/D2NJ00296E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C28 H34 Cu N4 O6'
_chemical_formula_sum            'C28 H34 Cu N4 O6'
_chemical_formula_weight         586.13
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.222(4)
_cell_angle_beta                 91.154(4)
_cell_angle_gamma                91.002(4)
_cell_formula_units_Z            1
_cell_length_a                   5.8410(3)
_cell_length_b                   9.7548(4)
_cell_length_c                   11.6529(5)
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.0340
_cell_measurement_theta_min      3.7280
_cell_volume                     663.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  26.00   1.00    1.00    --   38.00  90.00-174.86   25
  2  ω    -44.00 -15.00   1.00    1.00    --  -41.76 -57.00 -60.00   29
  3  ω    -82.00 -52.00   1.00    1.00    --  -41.76 -57.00 -60.00   30
  4  ω    -66.00  23.00   1.00    1.00    --  -41.76  37.00  30.00   89
  5  ω    -70.00  30.00   1.00    1.00    --  -41.76  57.00 120.00  100
  6  ω     19.00  62.00   1.00    1.00    --   41.76  37.00  60.00   43
  7  ω     23.00  94.00   1.00    1.00    --   41.76-125.00 -90.00   71
  8  ω     66.00 115.00   1.00    1.00    --   41.76  37.00  60.00   49
  9  ω     11.00  36.00   1.00    1.00    --   46.00  84.00 128.73   25
 10  ω     11.00  37.00   1.00    1.00    --   46.00  84.00-143.99   26
 11  ω     13.00  38.00   1.00    1.00    --   46.00  80.00  69.91   25
 12  ω     16.00  44.00   1.00    1.00    --   50.00  82.00 -62.73   28
 13  ω     17.00  42.00   1.00    1.00    --   50.00  80.00 156.78   25
 14  ω     16.00  41.00   1.00    1.00    --   50.00  81.00 -30.78   25
 15  ω     24.00  61.00   1.00    1.00    --   54.00  77.00 179.44   37
 16  ω     30.00  57.00   1.00    1.00    --   62.00  77.00 162.83   27
 17  ω     31.00  58.00   1.00    1.00    --   62.00  76.00   0.95   27
 18  ω     30.00  57.00   1.00    1.00    --   62.00  76.00  87.02   27
 19  ω     67.00 111.00   1.00    1.00    --   62.00  76.00  87.02   44
 20  ω     37.00  64.00   1.00    1.00    --   70.00  77.00  11.66   27
 21  ω     37.00  75.00   1.00    1.00    --   70.00  77.00  36.32   38
 22  ω     38.00  66.00   1.00    1.00    --   70.00  75.00-120.86   28
 23  ω     45.00  71.00   1.00    1.00    --   70.00  50.00 -30.71   26
 24  ω     93.00 120.00   1.00    1.00    --   70.00  77.00  11.66   27
 25  ω     41.00  89.00   1.00    1.00    --   70.00  77.00 171.65   48
 26  ω     45.00  83.00   1.00    1.00    --   74.00  68.00-137.00   38
 27  ω    100.00 129.00   1.00    1.00    --   74.00  67.00 -33.07   29
 28  ω     46.00  94.00   1.00    1.00    --   74.00  67.00 -33.07   48
 29  ω     45.00  85.00   1.00    3.00    --   78.00  77.00  94.92   40
 30  ω     57.00  86.00   1.00    3.00    --   82.00  69.00  22.35   29
 31  ω     57.00  89.00   1.00    3.00    --   86.00  71.00 135.51   32
 32  ω     59.00  85.00   1.00    3.00    --   90.00  70.00 118.88   26
 33  ω     61.00 104.00   1.00    3.00    --   90.00  64.00-149.86   43
 34  ω     62.00  93.00   1.00    3.00    --   94.00  73.00-112.73   31
 35  ω     86.00 145.00   1.00    3.00    --  109.50  45.00-120.00   59
 36  ω    138.00 171.00   1.00    3.00    --  109.50 125.00  90.00   33
 37  ω     77.00 151.00   1.00    3.00    --  109.50  77.00 150.00   74
 38  ω     84.00 117.00   1.00    3.00    --  109.50  61.00 -60.00   33
 39  ω     29.00 107.00   1.00    3.00    --  109.50 -94.00  90.00   78
 40  ω     43.00 118.00   1.00    3.00    --  109.50-125.00  60.00   75
 41  ω    122.00 178.00   1.00    3.00    --  109.50  77.00 -90.00   56
 42  ω     77.00 117.00   1.00    3.00    --  109.50  77.00 -90.00   40
 43  ω     77.00 148.00   1.00    3.00    --  109.50  77.00 -60.00   71
 44  ω    143.00 176.00   1.00    3.00    --  109.50  61.00  60.00   33
 45  ω     84.00 176.00   1.00    3.00    --  109.50  77.00-120.00   92
 46  ω    116.00 143.00   1.00    3.00    --  109.50  77.00  30.00   27
 47  ω     82.00 142.00   1.00    3.00    --  109.50  61.00  60.00   60
 48  ω     77.00 103.00   1.00    3.00    --  109.50  77.00  30.00   26
 49  ω     33.00  96.00   1.00    3.00    --  109.50 -94.00 -90.00   63
 50  ω    141.00 177.00   1.00    3.00    --  109.50  77.00 120.00   36
 51  ω     78.00 139.00   1.00    3.00    --  109.50  77.00 120.00   61
 52  ω     77.00 178.00   1.00    3.00    --  109.50  77.00 -30.00  101
 53  ω     75.00 102.00   1.00    3.00    --  109.50 -94.00  30.00   27
 54  ω    111.00 174.00   1.00    3.00    --  109.50  77.00-180.00   63
 55  ω     32.00 109.00   1.00    3.00    --  109.50 -94.00-180.00   77
 56  ω     78.00 108.00   1.00    3.00    --  109.50  77.00-180.00   30
 57  ω     79.00 178.00   1.00    3.00    --  109.50  77.00   0.00   99
 58  ω     80.00 175.00   1.00    3.00    --  109.50  61.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0347063000
_diffrn_orient_matrix_UB_12      0.1186568000
_diffrn_orient_matrix_UB_13      -0.0817103000
_diffrn_orient_matrix_UB_21      0.1355436000
_diffrn_orient_matrix_UB_22      -0.0782136000
_diffrn_orient_matrix_UB_23      -0.0929357000
_diffrn_orient_matrix_UB_31      -0.2236919000
_diffrn_orient_matrix_UB_32      -0.0692130000
_diffrn_orient_matrix_UB_33      -0.0468869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.232
_diffrn_reflns_theta_min         3.797
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       needle
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_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)+(0.0595P)²+0.1726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2412
_reflns_number_total             2699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           7a
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061345
_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   0.954
_shelx_estimated_absorpt_t_min   0.403
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-O2A \\sim C22A-O2
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-O2A \\sim C23A-O2
 with sigma of 0.04
 C21-C23 \\sim C21-C23A
 with sigma of 0.04
 C21-O2A \\sim C21-O2
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C21, C22, C23, C24, O2A, C22A, C23A, C24A, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H21C)=Sof(H21D)=Sof(O2A)=Sof(H2AA)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(O2)=Sof(H2)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C22A(H22A)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C21(H21A,H21B), C21(H21C,H21D), C23(H23A,H23B), C23A(H23C,H23D)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2AA)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.997
_oxdiff_exptl_absorpt_empirical_full_min 0.386
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 0.500000 0.500000 0.500000 0.02252(14) Uani 1 2 d S T P . .
O1 O 0.2314(2) 0.60834(13) 0.43973(11) 0.0240(3) Uani 1 1 d . . . . .
O11 O 0.0461(3) 0.80497(15) 0.43142(15) 0.0374(4) Uani 1 1 d . . . . .
N1 N 0.5246(3) 0.72046(16) 0.60124(14) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.7046(3) 0.57677(16) 0.38145(13) 0.0240(3) Uani 1 1 d . . . . .
H2A H 0.741170 0.662496 0.404681 0.029 Uiso 1 1 calc R . . . .
H2B H 0.833530 0.529521 0.383081 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6754(3) 0.7768(2) 0.68155(16) 0.0249(4) Uani 1 1 d . . . . .
C11 C 0.8540(3) 0.6949(2) 0.72369(18) 0.0296(4) Uani 1 1 d . . . . .
H11 H 0.865763 0.604122 0.697324 0.036 Uiso 1 1 calc R . . . .
C12 C 1.0088(4) 0.7492(2) 0.80300(19) 0.0352(5) Uani 1 1 d . . . . .
H12 H 1.125535 0.694766 0.830251 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9944(4) 0.8864(3) 0.84418(19) 0.0377(5) Uani 1 1 d . . . . .
H13 H 1.102295 0.922004 0.897557 0.045 Uiso 1 1 calc R . . . .
C14 C 0.8224(4) 0.9673(2) 0.80601(19) 0.0372(5) Uani 1 1 d . . . . .
H14 H 0.813108 1.057540 0.834118 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6587(4) 0.9149(2) 0.72415(18) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.4763(4) 0.9923(2) 0.6807(2) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.458144 1.082670 0.706878 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3277(4) 0.9352(2) 0.60089(19) 0.0316(4) Uani 1 1 d . . . . .
H17 H 0.207367 0.985637 0.572016 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3587(3) 0.79812(19) 0.56242(16) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.1988(3) 0.73299(19) 0.47108(16) 0.0248(4) Uani 1 1 d . . . . .
C21 C 0.6289(3) 0.5806(2) 0.26023(17) 0.0287(4) Uani 1 1 d D U . . .
H21A H 0.500046 0.641651 0.255002 0.034 Uiso 0.664(5) 1 calc R . . A 1
H21B H 0.575457 0.489561 0.234768 0.034 Uiso 0.664(5) 1 calc R . . A 1
H21C H 0.476201 0.617751 0.255053 0.034 Uiso 0.336(5) 1 calc R . . A 2
H21D H 0.624943 0.488688 0.225350 0.034 Uiso 0.336(5) 1 calc R . . A 2
O2 O 0.8760(4) 0.7650(2) 0.2098(2) 0.0362(7) Uani 0.664(5) 1 d D U . A 1
H2 H 0.937417 0.768493 0.273786 0.054 Uiso 0.664(5) 1 calc GR . . A 1
C22 C 0.8121(7) 0.6277(4) 0.1795(4) 0.0268(8) Uani 0.664(5) 1 d D U . A 1
H22 H 0.946241 0.569761 0.188228 0.032 Uiso 0.664(5) 1 calc R . . A 1
C23 C 0.7356(14) 0.6225(6) 0.0535(5) 0.0375(11) Uani 0.664(5) 1 d D U . A 1
H23A H 0.681232 0.530159 0.032858 0.045 Uiso 0.664(5) 1 calc R . . A 1
H23B H 0.867644 0.641333 0.007105 0.045 Uiso 0.664(5) 1 calc R . . A 1
C24 C 0.5472(15) 0.7231(13) 0.0235(9) 0.0436(17) Uani 0.664(5) 1 d D U . A 1
H24A H 0.517653 0.718142 -0.057913 0.065 Uiso 0.664(5) 1 calc GR . . A 1
H24B H 0.595904 0.814644 0.046808 0.065 Uiso 0.664(5) 1 calc GR . . A 1
H24C H 0.409914 0.699516 0.062752 0.065 Uiso 0.664(5) 1 calc GR . . A 1
O2A O 1.0282(7) 0.6211(5) 0.2044(4) 0.0339(12) Uani 0.336(5) 1 d D U . A 2
H2AA H 1.078218 0.634507 0.270253 0.051 Uiso 0.336(5) 1 calc GR . . A 2
C22A C 0.8049(14) 0.6750(10) 0.1953(7) 0.0249(15) Uani 0.336(5) 1 d D U . A 2
H22A H 0.802773 0.769630 0.226819 0.030 Uiso 0.336(5) 1 calc R . . A 2
C23A C 0.745(2) 0.6701(12) 0.0673(8) 0.039(3) Uani 0.336(5) 1 d D U . A 2
H23C H 0.730085 0.575153 0.039785 0.047 Uiso 0.336(5) 1 calc R . . A 2
H23D H 0.869081 0.712474 0.026131 0.047 Uiso 0.336(5) 1 calc R . . A 2
C24A C 0.520(3) 0.745(3) 0.0421(19) 0.054(5) Uani 0.336(5) 1 d D U . A 2
H24D H 0.499556 0.753072 -0.039358 0.081 Uiso 0.336(5) 1 calc GR . . A 2
H24E H 0.526605 0.835226 0.078587 0.081 Uiso 0.336(5) 1 calc GR . . A 2
H24F H 0.393283 0.694175 0.071371 0.081 Uiso 0.336(5) 1 calc GR . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Cu1 O1 180.00(4) . 2_666 ?
O1 Cu1 N1 105.64(5) 2_666 . ?
O1 Cu1 N1 105.64(5) . 2_666 ?
O1 Cu1 N1 74.36(5) 2_666 2_666 ?
O1 Cu1 N1 74.36(5) . . ?
N1 Cu1 N1 180.00(7) . 2_666 ?
N2 Cu1 O1 90.91(6) . . ?
N2 Cu1 O1 90.91(6) 2_666 2_666 ?
N2 Cu1 O1 89.09(6) 2_666 . ?
N2 Cu1 O1 89.09(6) . 2_666 ?
N2 Cu1 N1 88.07(6) . . ?
N2 Cu1 N1 91.93(6) . 2_666 ?
N2 Cu1 N1 91.92(6) 2_666 . ?
N2 Cu1 N1 88.08(6) 2_666 2_666 ?
N2 Cu1 N2 180.0 . 2_666 ?
C19 O1 Cu1 122.40(12) . . ?
C10 N1 Cu1 133.12(12) . . ?
C18 N1 Cu1 108.58(12) . . ?
C18 N1 C10 118.22(16) . . ?
C21 N2 Cu1 121.01(12) . . ?
N1 C10 C11 118.80(18) . . ?
N1 C10 C15 122.13(17) . . ?
C11 C10 C15 119.07(19) . . ?
C12 C11 C10 120.0(2) . . ?
C11 C12 C13 121.0(2) . . ?
C14 C13 C12 120.3(2) . . ?
C13 C14 C15 120.4(2) . . ?
C14 C15 C10 119.22(19) . . ?
C14 C15 C16 123.6(2) . . ?
C16 C15 C10 117.14(19) . . ?
C17 C16 C15 120.16(19) . . ?
C16 C17 C18 118.91(19) . . ?
N1 C18 C17 123.43(19) . . ?
N1 C18 C19 116.58(16) . . ?
C17 C18 C19 119.98(17) . . ?
O1 C19 C18 117.93(16) . . ?
O11 C19 O1 124.43(18) . . ?
O11 C19 C18 117.64(17) . . ?
N2 C21 C22 114.4(2) . . ?
N2 C21 C22A 108.1(3) . . ?
C21 C22 C23 113.8(4) . . ?
O2 C22 C21 109.0(3) . . ?
O2 C22 C23 107.5(3) . . ?
C22 C23 C24 114.9(6) . . ?
O2A C22A C21 109.8(6) . . ?
O2A C22A C23A 105.5(7) . . ?
C23A C22A C21 109.6(8) . . ?
C22A C23A C24A 111.5(11) . . ?
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 O1 2.0355(12) 2_666 ?
Cu1 O1 2.0355(12) . ?
Cu1 N1 2.4130(16) 2_666 ?
Cu1 N1 2.4130(16) . ?
Cu1 N2 2.0033(15) 2_666 ?
Cu1 N2 2.0033(15) . ?
O1 C19 1.275(2) . ?
O11 C19 1.238(2) . ?
N1 C10 1.365(3) . ?
N1 C18 1.324(2) . ?
N2 C21 1.474(2) . ?
C10 C11 1.416(3) . ?
C10 C15 1.423(3) . ?
C11 C12 1.365(3) . ?
C12 C13 1.409(3) . ?
C13 C14 1.366(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.356(3) . ?
C17 C18 1.410(3) . ?
C18 C19 1.515(3) . ?
C21 C22 1.515(4) . ?
C21 C22A 1.590(9) . ?
O2 C22 1.414(5) . ?
C22 C23 1.525(5) . ?
C23 C24 1.531(6) . ?
O2A C22A 1.419(9) . ?
C22A C23A 1.524(9) . ?
C23A C24A 1.548(11) . ?
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
N2 H2A O11 0.89 2.25 2.995(2) 141.2 1_655 yes
O2 H2 O11 0.82 1.95 2.759(3) 169.5 1_655 yes
O2A H2AA O1 0.82 2.18 2.973(5) 163.7 1_655 yes
