#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:48 +0200 (lun 05 de jul de 2021) $
#$Revision: 267220 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060636.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_7060636
loop_
_publ_author_name
'Braun, Vanessa'
'Wurzenberger, Maximilian H. H.'
'Weippert, Valentin'
'Stierstorfer, Jörg'
_publ_section_title
;
 Tailoring the properties of 3d transition metal complexes with different
 N-cycloalkyl-substituted tetrazoles
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11042
_journal_page_last               11050
_journal_paper_doi               10.1039/D1NJ01675J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         ' C32 H52 Cu2 N32 O2, 4(N O3)'
_chemical_formula_sum            'C32 H52 Cu2 N36 O14'
_chemical_formula_weight         1292.17
_chemical_name_common            'P -1'
_chemical_name_systematic        triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-06-25
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.328(6)
_cell_angle_beta                 106.897(5)
_cell_angle_gamma                91.541(5)
_cell_formula_units_Z            1
_cell_length_a                   11.2105(7)
_cell_length_b                   11.3324(8)
_cell_length_c                   11.4691(7)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.5550
_cell_measurement_theta_min      2.2460
_cell_volume                     1343.09(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  39.00   1.00    5.00    --   21.39  77.00 120.00   50
  2  ω     -2.00  92.00   1.00    5.00    --   21.39  57.00  60.00   94
  3  ω     -2.00  89.00   1.00    5.00    --   21.39  57.00 -60.00   91
  4  ω    -49.00  45.00   1.00    5.00    --   21.39 -57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0601000000
_diffrn_orient_matrix_UB_12      -0.0261007000
_diffrn_orient_matrix_UB_13      -0.0419041000
_diffrn_orient_matrix_UB_21      -0.0151668000
_diffrn_orient_matrix_UB_22      0.0588180000
_diffrn_orient_matrix_UB_23      -0.0067354000
_diffrn_orient_matrix_UB_31      0.0240992000
_diffrn_orient_matrix_UB_32      -0.0089634000
_diffrn_orient_matrix_UB_33      -0.0519304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7859
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0359
_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)+(0.0319P)²+0.5581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4547
_reflns_number_total             5412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px241
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_database_code               7060636
_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_min   0.665
_shelx_estimated_absorpt_t_max   0.809
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 0.42016(3) 0.44063(3) 0.12689(2) 0.01350(9) Uani 1 1 d . . . . .
O2 O 0.49729(16) 0.30333(15) 0.47002(15) 0.0204(4) Uani 1 1 d . . . . .
O1 O 0.46371(17) 0.48045(19) 0.33663(16) 0.0208(4) Uani 1 1 d . . . . .
O3 O 0.61568(16) 0.19475(16) 0.37627(15) 0.0235(4) Uani 1 1 d . . . . .
O7 O 0.24657(17) 0.36591(18) 0.56279(17) 0.0279(4) Uani 1 1 d . . . . .
O4 O 0.65778(16) 0.23455(16) 0.58017(15) 0.0241(4) Uani 1 1 d . . . . .
O6 O 0.24308(18) 0.51705(17) 0.47829(17) 0.0313(5) Uani 1 1 d . . . . .
N16 N 0.10303(17) 0.60409(18) 0.14503(17) 0.0148(4) Uani 1 1 d . . . . .
N13 N 0.27012(17) 0.53222(18) 0.11805(17) 0.0146(4) Uani 1 1 d . . . . .
N5 N 0.56895(17) 0.34700(17) 0.13210(17) 0.0142(4) Uani 1 1 d . . . . .
N1 N 0.52616(17) 0.59896(18) 0.15666(17) 0.0139(4) Uani 1 1 d . . . . .
N4 N 0.62201(18) 0.77864(17) 0.25110(17) 0.0148(4) Uani 1 1 d . . . . .
N9 N 0.31472(17) 0.28784(18) 0.11203(17) 0.0146(4) Uani 1 1 d . . . . .
O5 O 0.19545(18) 0.33174(18) 0.35884(16) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.68081(18) 0.72582(18) 0.16734(17) 0.0169(4) Uani 1 1 d . . . . .
N8 N 0.74717(18) 0.27833(18) 0.18225(18) 0.0165(4) Uani 1 1 d . . . . .
N12 N 0.23928(18) 0.13515(18) 0.15670(18) 0.0164(4) Uani 1 1 d . . . . .
N21 N 0.59223(19) 0.24405(18) 0.47531(18) 0.0177(4) Uani 1 1 d . . . . .
N7 N 0.67496(19) 0.19878(19) 0.07345(19) 0.0210(5) Uani 1 1 d . . . . .
N14 N 0.21833(19) 0.58689(18) 0.02515(18) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.62222(18) 0.61746(18) 0.11042(17) 0.0158(4) Uani 1 1 d . . . . .
N15 N 0.11746(19) 0.63026(19) 0.04029(18) 0.0199(5) Uani 1 1 d . . . . .
N20 N 0.22849(18) 0.40407(19) 0.46627(19) 0.0194(4) Uani 1 1 d . . . . .
N10 N 0.18900(19) 0.26554(19) 0.05145(19) 0.0206(5) Uani 1 1 d . . . . .
N11 N 0.14301(18) 0.1737(2) 0.07792(19) 0.0212(5) Uani 1 1 d . . . . .
N6 N 0.56816(19) 0.24095(19) 0.04388(18) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.5281(2) 0.7008(2) 0.2433(2) 0.0149(5) Uani 1 1 d . . . . .
C14 C -0.0014(2) 0.6452(2) 0.1887(2) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.3429(2) 0.2060(2) 0.1770(2) 0.0153(5) Uani 1 1 d . . . . .
C13 C 0.1975(2) 0.5439(2) 0.1911(2) 0.0164(5) Uani 1 1 d . . . . .
C4 C 0.6536(3) 0.9268(3) 0.4610(2) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.6809(2) 0.3677(2) 0.2167(2) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.6597(2) 0.9028(2) 0.3298(2) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.8766(2) 0.2611(3) 0.2389(2) 0.0230(6) Uani 1 1 d . . . . .
C10 C 0.2180(2) 0.0438(2) 0.2183(2) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.7780(3) 0.9274(3) 0.4375(2) 0.0258(6) Uani 1 1 d . . . . .
C15 C 0.0235(3) 0.7423(3) 0.3092(3) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.1516(3) -0.0766(3) 0.1360(3) 0.0312(7) Uani 1 1 d . . . . .
C11 C 0.2887(3) -0.0658(2) 0.2052(3) 0.0256(6) Uani 1 1 d . . . . .
C16 C -0.0177(3) 0.6138(3) 0.3008(3) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.9146(3) 0.2523(4) 0.3707(3) 0.0429(9) Uani 1 1 d . . . . .
C8 C 0.9010(3) 0.1410(3) 0.2657(4) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.708(2) 0.430(2) 0.287(2) 0.014(6) Uiso 1 1 d . . . . .
H10 H 0.204(2) 0.078(2) 0.296(2) 0.015(6) Uiso 1 1 d . . . . .
H14 H -0.073(2) 0.647(2) 0.120(2) 0.011(6) Uiso 1 1 d . . . . .
H1 H 0.474(2) 0.717(2) 0.296(2) 0.020(7) Uiso 1 1 d . . . . .
H6 H 0.931(2) 0.295(2) 0.207(2) 0.015(6) Uiso 1 1 d . . . . .
H13 H 0.206(2) 0.516(2) 0.260(2) 0.014(6) Uiso 1 1 d . . . . .
H2 H 0.635(2) 0.963(3) 0.286(2) 0.025(7) Uiso 1 1 d . . . . .
H11A H 0.345(3) -0.066(3) 0.159(3) 0.028(7) Uiso 1 1 d . . . . .
H4A H 0.633(3) 0.860(3) 0.489(3) 0.029(7) Uiso 1 1 d . . . . .
H16A H -0.098(3) 0.596(3) 0.299(3) 0.034(8) Uiso 1 1 d . . . . .
H3A H 0.824(3) 0.861(3) 0.450(3) 0.031(8) Uiso 1 1 d . . . . .
H12A H 0.129(2) -0.087(2) 0.045(3) 0.025(7) Uiso 1 1 d . . . . .
H16B H 0.037(3) 0.572(3) 0.340(3) 0.028(8) Uiso 1 1 d . . . . .
H15A H 0.106(3) 0.769(2) 0.353(2) 0.021(7) Uiso 1 1 d . . . . .
H12B H 0.098(2) -0.112(3) 0.171(2) 0.024(7) Uiso 1 1 d . . . . .
H15B H -0.033(3) 0.801(3) 0.314(3) 0.037(8) Uiso 1 1 d . . . . .
H1A H 0.470(2) 0.428(3) 0.369(3) 0.020(8) Uiso 1 1 d . . . . .
H11B H 0.313(2) -0.096(2) 0.268(3) 0.021(7) Uiso 1 1 d . . . . .
H4B H 0.627(2) 1.000(3) 0.492(2) 0.025(7) Uiso 1 1 d . . . . .
H9 H 0.418(3) 0.196(2) 0.226(2) 0.023(7) Uiso 1 1 d . . . . .
H3B H 0.822(3) 1.001(3) 0.454(3) 0.028(7) Uiso 1 1 d . . . . .
H7A H 0.854(3) 0.258(3) 0.407(3) 0.047(10) Uiso 1 1 d . . . . .
H1B H 0.481(3) 0.549(4) 0.394(3) 0.055(11) Uiso 1 1 d . . . . .
H7B H 0.996(3) 0.289(3) 0.425(3) 0.052(10) Uiso 1 1 d . . . . .
H8A H 0.833(3) 0.085(3) 0.241(3) 0.050(10) Uiso 1 1 d . . . . .
H8B H 0.978(3) 0.108(3) 0.249(3) 0.061(11) Uiso 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'
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
N13 Cu1 N5 178.85(8) . . ?
N13 Cu1 N9 89.35(8) . . ?
N5 Cu1 N9 90.24(8) . . ?
N13 Cu1 N1 89.48(8) . . ?
N5 Cu1 N1 91.01(8) . . ?
N9 Cu1 N1 175.32(7) . . ?
N13 Cu1 O1 90.08(7) . . ?
N5 Cu1 O1 90.99(7) . . ?
N9 Cu1 O1 87.85(7) . . ?
N1 Cu1 O1 87.62(7) . . ?
Cu1 O1 H1A 121(2) . . ?
Cu1 O1 H1B 131(2) . . ?
H1A O1 H1B 108(3) . . ?
C13 N16 N15 108.36(19) . . ?
C13 N16 C14 131.81(19) . . ?
N15 N16 C14 119.80(18) . . ?
C13 N13 N14 107.15(18) . . ?
C13 N13 Cu1 128.35(15) . . ?
N14 N13 Cu1 124.30(14) . . ?
C5 N5 N6 106.69(19) . . ?
C5 N5 Cu1 129.91(17) . . ?
N6 N5 Cu1 123.36(14) . . ?
C1 N1 N2 106.27(19) . . ?
C1 N1 Cu1 124.55(15) . . ?
N2 N1 Cu1 128.30(15) . . ?
C1 N4 N3 108.99(19) . . ?
C1 N4 C2 128.9(2) . . ?
N3 N4 C2 122.05(19) . . ?
C9 N9 N10 106.34(19) . . ?
C9 N9 Cu1 128.26(16) . . ?
N10 N9 Cu1 123.94(14) . . ?
N2 N3 N4 106.41(18) . . ?
C5 N8 N7 108.72(19) . . ?
C5 N8 C6 130.1(2) . . ?
N7 N8 C6 121.1(2) . . ?
C9 N12 N11 108.64(18) . . ?
C9 N12 C10 129.4(2) . . ?
N11 N12 C10 121.26(19) . . ?
O3 N21 O4 121.8(2) . . ?
O3 N21 O2 119.44(18) . . ?
O4 N21 O2 118.75(19) . . ?
N6 N7 N8 106.69(19) . . ?
N15 N14 N13 109.58(17) . . ?
N3 N2 N1 109.99(19) . . ?
N14 N15 N16 106.94(17) . . ?
O5 N20 O7 121.0(2) . . ?
O5 N20 O6 119.7(2) . . ?
O7 N20 O6 119.4(2) . . ?
N11 N10 N9 109.85(18) . . ?
N10 N11 N12 106.77(18) . . ?
N7 N6 N5 109.78(19) . . ?
N1 C1 N4 108.3(2) . . ?
N1 C1 H1 127.7(16) . . ?
N4 C1 H1 123.9(16) . . ?
N16 C14 C16 119.3(2) . . ?
N16 C14 C15 119.0(2) . . ?
C16 C14 C15 60.35(19) . . ?
N16 C14 H14 111.3(14) . . ?
C16 C14 H14 120.1(14) . . ?
C15 C14 H14 118.4(15) . . ?
N9 C9 N12 108.4(2) . . ?
N9 C9 H9 128.3(17) . . ?
N12 C9 H9 123.3(17) . . ?
N13 C13 N16 108.0(2) . . ?
N13 C13 H13 128.9(15) . . ?
N16 C13 H13 123.2(15) . . ?
C2 C4 C3 60.02(17) . . ?
C2 C4 H4A 118.6(17) . . ?
C3 C4 H4A 114.9(17) . . ?
C2 C4 H4B 116.0(16) . . ?
C3 C4 H4B 118.5(17) . . ?
H4A C4 H4B 117(2) . . ?
N5 C5 N8 108.1(2) . . ?
N5 C5 H5 126.9(16) . . ?
N8 C5 H5 124.9(16) . . ?
N4 C2 C4 116.6(2) . . ?
N4 C2 C3 118.3(2) . . ?
C4 C2 C3 60.40(18) . . ?
N4 C2 H2 113.7(17) . . ?
C4 C2 H2 118.0(17) . . ?
C3 C2 H2 119.8(17) . . ?
N8 C6 C7 117.8(2) . . ?
N8 C6 C8 116.9(2) . . ?
C7 C6 C8 60.1(2) . . ?
N8 C6 H6 113.2(15) . . ?
C7 C6 H6 121.3(15) . . ?
C8 C6 H6 117.5(15) . . ?
N12 C10 C12 117.2(2) . . ?
N12 C10 C11 118.1(2) . . ?
C12 C10 C11 60.37(19) . . ?
N12 C10 H10 112.3(15) . . ?
C12 C10 H10 120.7(15) . . ?
C11 C10 H10 119.2(15) . . ?
C2 C3 C4 59.58(18) . . ?
C2 C3 H3A 118.1(18) . . ?
C4 C3 H3A 117.2(17) . . ?
C2 C3 H3B 115.2(17) . . ?
C4 C3 H3B 118.0(18) . . ?
H3A C3 H3B 117(2) . . ?
C14 C15 C16 59.41(18) . . ?
C14 C15 H15A 116.0(17) . . ?
C16 C15 H15A 115.6(17) . . ?
C14 C15 H15B 118.3(19) . . ?
C16 C15 H15B 119.0(19) . . ?
H15A C15 H15B 116(3) . . ?
C10 C12 C11 59.98(18) . . ?
C10 C12 H12A 116.4(16) . . ?
C11 C12 H12A 116.7(15) . . ?
C10 C12 H12B 113.2(17) . . ?
C11 C12 H12B 115.6(15) . . ?
H12A C12 H12B 120(2) . . ?
C10 C11 C12 59.66(18) . . ?
C10 C11 H11A 114.8(17) . . ?
C12 C11 H11A 117.8(17) . . ?
C10 C11 H11B 118.6(18) . . ?
C12 C11 H11B 119.3(17) . . ?
H11A C11 H11B 115(2) . . ?
C14 C16 C15 60.24(18) . . ?
C14 C16 H16A 116.8(17) . . ?
C15 C16 H16A 118.1(19) . . ?
C14 C16 H16B 118.6(18) . . ?
C15 C16 H16B 117.9(19) . . ?
H16A C16 H16B 115(2) . . ?
C6 C7 C8 60.2(2) . . ?
C6 C7 H7A 116(2) . . ?
C8 C7 H7A 116(2) . . ?
C6 C7 H7B 118.6(19) . . ?
C8 C7 H7B 120(2) . . ?
H7A C7 H7B 115(3) . . ?
C7 C8 C6 59.7(2) . . ?
C7 C8 H8A 120(2) . . ?
C6 C8 H8A 116(2) . . ?
C7 C8 H8B 119(2) . . ?
C6 C8 H8B 115(2) . . ?
H8A C8 H8B 115(3) . . ?
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 N13 1.9909(19) . ?
Cu1 N5 1.9951(19) . ?
Cu1 N9 2.0127(19) . ?
Cu1 N1 2.0235(19) . ?
Cu1 O1 2.2354(17) . ?
O2 N21 1.268(2) . ?
O1 H1A 0.77(3) . ?
O1 H1B 0.86(4) . ?
O3 N21 1.240(2) . ?
O7 N20 1.251(2) . ?
O4 N21 1.246(2) . ?
O6 N20 1.254(3) . ?
N16 C13 1.326(3) . ?
N16 N15 1.358(2) . ?
N16 C14 1.447(3) . ?
N13 C13 1.315(3) . ?
N13 N14 1.357(2) . ?
N5 C5 1.317(3) . ?
N5 N6 1.364(3) . ?
N1 C1 1.318(3) . ?
N1 N2 1.364(3) . ?
N4 C1 1.324(3) . ?
N4 N3 1.349(3) . ?
N4 C2 1.446(3) . ?
N9 C9 1.318(3) . ?
N9 N10 1.363(3) . ?
O5 N20 1.243(3) . ?
N3 N2 1.295(3) . ?
N8 C5 1.322(3) . ?
N8 N7 1.357(3) . ?
N8 C6 1.447(3) . ?
N12 C9 1.322(3) . ?
N12 N11 1.351(3) . ?
N12 C10 1.441(3) . ?
N7 N6 1.285(3) . ?
N14 N15 1.285(3) . ?
N10 N11 1.288(3) . ?
C1 H1 0.96(3) . ?
C14 C16 1.473(3) . ?
C14 C15 1.486(4) . ?
C14 H14 0.95(2) . ?
C9 H9 0.90(3) . ?
C13 H13 0.90(2) . ?
C4 C2 1.484(3) . ?
C4 C3 1.496(4) . ?
C4 H4A 0.94(3) . ?
C4 H4B 0.91(3) . ?
C5 H5 0.90(3) . ?
C2 C3 1.490(4) . ?
C2 H2 0.94(3) . ?
C6 C7 1.477(4) . ?
C6 C8 1.483(4) . ?
C6 H6 0.92(2) . ?
C10 C12 1.486(4) . ?
C10 C11 1.491(4) . ?
C10 H10 0.94(2) . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.90(3) . ?
C15 C16 1.487(4) . ?
C15 H15A 0.91(3) . ?
C15 H15B 0.94(3) . ?
C12 C11 1.497(4) . ?
C12 H12A 0.97(3) . ?
C12 H12B 0.95(3) . ?
C11 H11A 0.93(3) . ?
C11 H11B 0.85(2) . ?
C16 H16A 0.92(3) . ?
C16 H16B 0.87(3) . ?
C7 C8 1.482(5) . ?
C7 H7A 0.89(3) . ?
C7 H7B 0.95(3) . ?
C8 H8A 0.90(4) . ?
C8 H8B 1.00(4) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
O1 H1A O2 0.77(3) 2.01(3) 2.781(2) 174(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 N4 N3 N2 0.0(2) . . . . ?
C2 N4 N3 N2 -178.09(19) . . . . ?
C5 N8 N7 N6 0.4(2) . . . . ?
C6 N8 N7 N6 -176.97(19) . . . . ?
C13 N13 N14 N15 -0.2(3) . . . . ?
Cu1 N13 N14 N15 175.08(16) . . . . ?
N4 N3 N2 N1 -0.3(2) . . . . ?
C1 N1 N2 N3 0.5(2) . . . . ?
Cu1 N1 N2 N3 -169.00(14) . . . . ?
N13 N14 N15 N16 0.2(3) . . . . ?
C13 N16 N15 N14 -0.2(3) . . . . ?
C14 N16 N15 N14 178.1(2) . . . . ?
C9 N9 N10 N11 -0.4(3) . . . . ?
Cu1 N9 N10 N11 -167.58(16) . . . . ?
N9 N10 N11 N12 0.0(3) . . . . ?
C9 N12 N11 N10 0.3(3) . . . . ?
C10 N12 N11 N10 171.6(2) . . . . ?
N8 N7 N6 N5 -0.3(2) . . . . ?
C5 N5 N6 N7 0.1(2) . . . . ?
Cu1 N5 N6 N7 -177.73(14) . . . . ?
N2 N1 C1 N4 -0.5(2) . . . . ?
Cu1 N1 C1 N4 169.50(13) . . . . ?
N3 N4 C1 N1 0.3(2) . . . . ?
C2 N4 C1 N1 178.2(2) . . . . ?
C13 N16 C14 C16 -3.6(4) . . . . ?
N15 N16 C14 C16 178.6(2) . . . . ?
C13 N16 C14 C15 66.7(4) . . . . ?
N15 N16 C14 C15 -111.1(3) . . . . ?
N10 N9 C9 N12 0.6(3) . . . . ?
Cu1 N9 C9 N12 167.05(15) . . . . ?
N11 N12 C9 N9 -0.6(3) . . . . ?
C10 N12 C9 N9 -170.9(2) . . . . ?
N14 N13 C13 N16 0.1(3) . . . . ?
Cu1 N13 C13 N16 -174.95(16) . . . . ?
N15 N16 C13 N13 0.1(3) . . . . ?
C14 N16 C13 N13 -177.9(2) . . . . ?
N6 N5 C5 N8 0.2(2) . . . . ?
Cu1 N5 C5 N8 177.76(14) . . . . ?
N7 N8 C5 N5 -0.3(2) . . . . ?
C6 N8 C5 N5 176.7(2) . . . . ?
C1 N4 C2 C4 39.8(3) . . . . ?
N3 N4 C2 C4 -142.5(2) . . . . ?
C1 N4 C2 C3 108.9(3) . . . . ?
N3 N4 C2 C3 -73.5(3) . . . . ?
C3 C4 C2 N4 109.1(3) . . . . ?
C5 N8 C6 C7 60.0(4) . . . . ?
N7 N8 C6 C7 -123.4(3) . . . . ?
C5 N8 C6 C8 128.6(3) . . . . ?
N7 N8 C6 C8 -54.7(3) . . . . ?
C9 N12 C10 C12 -132.8(3) . . . . ?
N11 N12 C10 C12 57.9(3) . . . . ?
C9 N12 C10 C11 -63.7(3) . . . . ?
N11 N12 C10 C11 127.1(3) . . . . ?
N4 C2 C3 C4 -106.1(3) . . . . ?
N16 C14 C15 C16 -109.2(2) . . . . ?
N12 C10 C12 C11 108.5(3) . . . . ?
N12 C10 C11 C12 -107.0(3) . . . . ?
N16 C14 C16 C15 108.7(3) . . . . ?
N8 C6 C7 C8 106.6(3) . . . . ?
N8 C6 C8 C7 -108.2(3) . . . . ?
