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#$Date: 2021-07-08 10:40:26 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564035.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_1564035
loop_
_publ_author_name
'Mukherjee, Jhumpa'
'Sengupta, Arunava'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Five-coordinate [(L2)2CuII(X)]z+ (X = H2O,
 z = 2; X = N3−, SCN−,
 NO2−, MeCO2−, Cl−, Br−, z = 1;
 L2 = 1-benzyl-[3-(2-pyridyl)]pyrazole) complexes:
 Structural index, EPR and redox potential correlations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119899
_journal_paper_doi               10.1016/j.ica.2020.119899
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C30 H26 Cu N7 O2, Cl O4'
_chemical_formula_sum            'C30 H26 Cl Cu N7 O6'
_chemical_formula_weight         679.57
_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
_cell_angle_alpha                98.1050(10)
_cell_angle_beta                 111.4860(10)
_cell_angle_gamma                111.0390(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4084(4)
_cell_length_b                   12.8912(4)
_cell_length_c                   13.2892(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.84
_cell_volume                     1752.93(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27933
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+1.7138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7298
_reflns_number_total             8664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           4
_cod_original_cell_volume        1752.92(10)
_cod_database_code               1564035
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C3, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, Cu1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C28 \\sim C29: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C27 \\sim C28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C3(H3), C1(H1), C19(H19), C23(H23), C7(H7), C2(H2), C22(H22),
 C18(H18), C16(H16), C11(H11), C17(H17), C15(H15), C26(H26), C13(H13), C27(H27),
  C28(H28), C30(H30), C12(H12), C14(H14), C29(H29)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 0.26020(2) 0.25764(2) 0.24561(2) 0.02325(9) Uani 1 1 d . U . . .
Cl1 Cl 0.19860(7) 0.78114(7) 0.71427(7) 0.0543(2) Uani 1 1 d . . . . .
N5 N 0.11592(17) 0.22366(15) 0.07522(15) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.43728(17) 0.39733(15) 0.27857(15) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.03193(18) 0.26011(16) 0.01226(16) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.25407(17) 0.38932(15) 0.33895(15) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.54156(18) 0.42556(16) 0.25778(16) 0.0261(4) Uani 1 1 d . . . . .
N4 N 0.27008(18) 0.12532(16) 0.15760(16) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.3242(2) 0.1964(2) 0.4075(2) 0.0619(7) Uani 1 1 d . U . . .
O1 O 0.1339(2) 0.13552(19) 0.2952(2) 0.0672(7) Uani 1 1 d . U . . .
N7 N 0.2126(3) 0.1332(2) 0.3853(2) 0.0454(6) Uani 1 1 d . U . . .
C21 C 0.1101(2) 0.13829(18) 0.00056(18) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.3702(2) 0.59154(19) 0.45202(18) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.444639 0.664611 0.480291 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1898(2) 0.07970(18) 0.04485(19) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.6212(2) 0.5415(2) 0.30443(19) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.699761 0.581302 0.300441 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4545(2) 0.49885(17) 0.34051(17) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.3574(2) 0.49496(18) 0.37872(17) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.2726(2) 0.5792(2) 0.48302(19) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.278837 0.644032 0.532830 0.038 Uiso 1 1 calc R U . . .
C1 C 0.1597(2) 0.3781(2) 0.36944(19) 0.0294(5) Uani 1 1 d . . . . .
H1 H 0.086659 0.304006 0.341344 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1844(2) -0.01640(19) -0.0230(2) 0.0330(5) Uani 1 1 d . . . . .
H19 H 0.126899 -0.047683 -0.102135 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0148(2) 0.3563(2) 0.0636(2) 0.0305(5) Uani 1 1 d . . . . .
H24A H 0.005124 0.345203 0.132551 0.037 Uiso 1 1 calc R U . . .
H24B H -0.065754 0.355378 0.009298 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0240(2) 0.1999(2) -0.0996(2) 0.0347(5) Uani 1 1 d . . . . .
H23 H -0.085353 0.210823 -0.159855 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5686(2) 0.59148(19) 0.35844(19) 0.0275(4) Uani 1 1 d . . . . .
H7 H 0.602299 0.671661 0.399209 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1659(2) 0.4717(2) 0.4408(2) 0.0328(5) Uani 1 1 d . . . . .
H2 H 0.097465 0.462091 0.460606 0.039 Uiso 1 1 calc R U . . .
O4 O 0.1839(3) 0.7261(3) 0.7980(2) 0.0832(9) Uani 1 1 d . . . . .
C22 C 0.0231(2) 0.1207(2) -0.11073(19) 0.0342(5) Uani 1 1 d . . . . .
H22 H 0.001603 0.065648 -0.178928 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2642(3) -0.0656(2) 0.0270(2) 0.0373(6) Uani 1 1 d . . . . .
H18 H 0.262245 -0.131367 -0.017530 0.045 Uiso 1 1 calc R U . . .
O3 O 0.1310(2) 0.8497(3) 0.7039(3) 0.0919(10) Uani 1 1 d . . . . .
C16 C 0.3465(2) 0.0763(2) 0.2047(2) 0.0347(5) Uani 1 1 d . . . . .
H16 H 0.402721 0.107934 0.284138 0.042 Uiso 1 1 calc R U . . .
O5 O 0.3311(2) 0.8535(2) 0.7481(3) 0.0898(10) Uani 1 1 d . . . . .
O6 O 0.1492(3) 0.6920(3) 0.6119(2) 0.0884(10) Uani 1 1 d . . . . .
C11 C 0.4061(3) 0.3496(2) 0.0140(2) 0.0395(6) Uani 1 1 d . . . . .
H11 H 0.411918 0.418836 0.056589 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4750(2) 0.2930(2) 0.0686(2) 0.0345(5) Uani 1 1 d . . . . .
C9 C 0.5620(2) 0.3381(2) 0.1953(2) 0.0325(5) Uani 1 1 d . . . . .
H9A H 0.547531 0.271312 0.225848 0.039 Uiso 1 1 calc R U . . .
H9B H 0.653248 0.372656 0.208559 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1272(2) 0.4737(2) 0.0958(2) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.3461(3) -0.0186(2) 0.1414(2) 0.0391(6) Uani 1 1 d . . . . .
H17 H 0.402031 -0.051022 0.176832 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4667(3) 0.1921(2) 0.0051(3) 0.0474(7) Uani 1 1 d . . . . .
H15 H 0.514594 0.153572 0.041568 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1581(3) 0.5648(2) 0.1856(2) 0.0463(7) Uani 1 1 d . . . . .
H26 H 0.108490 0.553630 0.226631 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3196(4) 0.2047(3) -0.1653(3) 0.0671(11) Uani 1 1 d . . . . .
H13 H 0.266008 0.174487 -0.245280 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2629(3) 0.6743(3) 0.2168(4) 0.0679(8) Uani 1 1 d . U . . .
H27 H 0.284029 0.736951 0.278772 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3338(3) 0.6903(3) 0.1582(4) 0.0691(7) Uani 1 1 d . U . . .
H28 H 0.405762 0.763808 0.180468 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1993(3) 0.4929(3) 0.0356(4) 0.0596(10) Uani 1 1 d . . . . .
H30 H 0.178112 0.431374 -0.027507 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3291(3) 0.3049(3) -0.1024(2) 0.0553(8) Uani 1 1 d . . . . .
H12 H 0.282093 0.343753 -0.139505 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3881(4) 0.1481(3) -0.1118(3) 0.0624(10) Uani 1 1 d . . . . .
H14 H 0.381494 0.078931 -0.155190 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3023(3) 0.6013(3) 0.0671(4) 0.0657(8) Uani 1 1 d . U . . .
H29 H 0.351148 0.613877 0.025372 0.079 Uiso 1 1 calc R U . . .
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
N5 Cu1 O2 148.83(7) . .
N2 Cu1 N5 109.02(7) . .
N2 Cu1 O2 101.33(7) . .
N2 Cu1 O1 153.35(8) . .
N1 Cu1 N5 102.90(7) . .
N1 Cu1 N2 79.98(7) . .
N1 Cu1 O2 88.97(7) . .
N1 Cu1 O1 89.69(8) . .
N4 Cu1 N5 79.13(7) . .
N4 Cu1 N2 99.86(7) . .
N4 Cu1 N1 177.92(7) . .
N4 Cu1 O2 89.03(7) . .
N4 Cu1 O1 89.59(8) . .
O1 Cu1 N5 97.17(8) . .
O1 Cu1 O2 53.62(8) . .
O3 Cl1 O4 107.4(2) . .
O3 Cl1 O5 109.71(17) . .
O3 Cl1 O6 112.7(2) . .
O5 Cl1 O4 110.83(19) . .
O6 Cl1 O4 107.7(2) . .
O6 Cl1 O5 108.51(19) . .
N6 N5 Cu1 144.06(14) . .
C21 N5 Cu1 110.52(14) . .
C21 N5 N6 105.29(17) . .
N3 N2 Cu1 143.76(14) . .
C6 N2 Cu1 111.21(14) . .
C6 N2 N3 104.99(17) . .
N5 N6 C24 121.64(18) . .
C23 N6 N5 111.01(19) . .
C23 N6 C24 127.3(2) . .
C5 N1 Cu1 116.23(14) . .
C1 N1 Cu1 124.73(15) . .
C1 N1 C5 118.91(19) . .
N2 N3 C9 122.38(18) . .
C8 N3 N2 111.15(18) . .
C8 N3 C9 126.5(2) . .
C20 N4 Cu1 117.24(15) . .
C16 N4 Cu1 123.95(16) . .
C16 N4 C20 118.73(19) . .
N7 O2 Cu1 92.79(17) . .
N7 O1 Cu1 102.03(18) . .
O2 N7 O1 111.5(3) . .
N5 C21 C20 117.76(19) . .
N5 C21 C22 110.9(2) . .
C22 C21 C20 131.3(2) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C3 C4 C5 118.6(2) . .
N4 C20 C21 115.15(19) . .
N4 C20 C19 121.7(2) . .
C19 C20 C21 123.1(2) . .
N3 C8 H8 126.1 . .
N3 C8 C7 107.8(2) . .
C7 C8 H8 126.1 . .
N2 C6 C5 117.40(18) . .
N2 C6 C7 111.18(19) . .
C7 C6 C5 131.40(19) . .
N1 C5 C4 122.1(2) . .
N1 C5 C6 114.98(18) . .
C4 C5 C6 122.9(2) . .
C4 C3 H3 120.3 . .
C4 C3 C2 119.3(2) . .
C2 C3 H3 120.3 . .
N1 C1 H1 119.2 . .
N1 C1 C2 121.7(2) . .
C2 C1 H1 119.2 . .
C20 C19 H19 120.6 . .
C18 C19 C20 118.8(2) . .
C18 C19 H19 120.6 . .
N6 C24 H24A 109.1 . .
N6 C24 H24B 109.1 . .
N6 C24 C25 112.28(19) . .
H24A C24 H24B 107.9 . .
C25 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
N6 C23 H23 126.1 . .
N6 C23 C22 107.9(2) . .
C22 C23 H23 126.1 . .
C8 C7 C6 104.86(19) . .
C8 C7 H7 127.6 . .
C6 C7 H7 127.6 . .
C3 C2 C1 119.3(2) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C21 C22 H22 127.6 . .
C23 C22 C21 104.9(2) . .
C23 C22 H22 127.6 . .
C19 C18 H18 120.3 . .
C17 C18 C19 119.3(2) . .
C17 C18 H18 120.3 . .
N4 C16 H16 119.0 . .
N4 C16 C17 122.1(2) . .
C17 C16 H16 119.0 . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C12 C11 C10 119.7(3) . .
C11 C10 C9 122.4(2) . .
C11 C10 C15 119.7(3) . .
C15 C10 C9 117.9(3) . .
N3 C9 C10 113.8(2) . .
N3 C9 H9A 108.8 . .
N3 C9 H9B 108.8 . .
C10 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C26 C25 C24 119.7(2) . .
C26 C25 C30 118.8(3) . .
C30 C25 C24 121.5(2) . .
C18 C17 C16 119.4(2) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C10 C15 H15 120.2 . .
C14 C15 C10 119.6(3) . .
C14 C15 H15 120.2 . .
C25 C26 H26 119.9 . .
C25 C26 C27 120.3(3) . .
C27 C26 H26 119.9 . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.8(3) . .
C14 C13 H13 120.1 . .
C26 C27 H27 120.0 . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.4(3) . .
C29 C28 H28 119.8 . .
C25 C30 H30 119.8 . .
C25 C30 C29 120.4(3) . .
C29 C30 H30 119.8 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.8(3) . .
C13 C12 H12 119.6 . .
C15 C14 H14 119.8 . .
C13 C14 C15 120.3(3) . .
C13 C14 H14 119.8 . .
C28 C29 C30 120.2(4) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.1707(17) .
Cu1 N2 2.1199(18) .
Cu1 N1 1.9984(18) .
Cu1 N4 1.9963(18) .
Cu1 O2 2.358(3) .
Cu1 O1 2.155(3) .
Cl1 O4 1.433(3) .
Cl1 O3 1.409(3) .
Cl1 O5 1.419(2) .
Cl1 O6 1.410(3) .
N5 N6 1.353(2) .
N5 C21 1.335(3) .
N2 N3 1.355(3) .
N2 C6 1.343(3) .
N6 C24 1.451(3) .
N6 C23 1.352(3) .
N1 C5 1.351(3) .
N1 C1 1.341(3) .
N3 C8 1.351(3) .
N3 C9 1.456(3) .
N4 C20 1.349(3) .
N4 C16 1.340(3) .
O2 N7 1.221(3) .
O1 N7 1.250(3) .
C21 C20 1.459(3) .
C21 C22 1.402(3) .
C4 H4 0.9500 .
C4 C5 1.388(3) .
C4 C3 1.381(3) .
C20 C19 1.390(3) .
C8 H8 0.9500 .
C8 C7 1.368(3) .
C6 C5 1.457(3) .
C6 C7 1.395(3) .
C3 H3 0.9500 .
C3 C2 1.381(4) .
C1 H1 0.9500 .
C1 C2 1.386(3) .
C19 H19 0.9500 .
C19 C18 1.383(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.512(3) .
C23 H23 0.9500 .
C23 C22 1.361(4) .
C7 H7 0.9500 .
C2 H2 0.9500 .
C22 H22 0.9500 .
C18 H18 0.9500 .
C18 C17 1.370(4) .
C16 H16 0.9500 .
C16 C17 1.381(3) .
C11 H11 0.9500 .
C11 C10 1.391(4) .
C11 C12 1.381(4) .
C10 C9 1.510(3) .
C10 C15 1.395(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C25 C26 1.377(4) .
C25 C30 1.386(4) .
C17 H17 0.9500 .
C15 H15 0.9500 .
C15 C14 1.390(5) .
C26 H26 0.9500 .
C26 C27 1.406(4) .
C13 H13 0.9500 .
C13 C12 1.377(5) .
C13 C14 1.381(6) .
C27 H27 0.9500 .
C27 C28 1.356(6) .
C28 H28 0.9500 .
C28 C29 1.369(6) .
C30 H30 0.9500 .
C30 C29 1.387(4) .
C12 H12 0.9500 .
C14 H14 0.9500 .
C29 H29 0.9500 .
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
Cu1 N5 N6 C24 -2.7(4) . . . .
Cu1 N5 N6 C23 174.19(19) . . . .
Cu1 N5 C21 C20 4.4(2) . . . .
Cu1 N5 C21 C22 -176.29(15) . . . .
Cu1 N2 N3 C8 176.54(18) . . . .
Cu1 N2 N3 C9 -4.9(4) . . . .
Cu1 N2 C6 C5 3.5(2) . . . .
Cu1 N2 C6 C7 -177.70(14) . . . .
Cu1 N1 C5 C4 -174.73(15) . . . .
Cu1 N1 C5 C6 4.2(2) . . . .
Cu1 N1 C1 C2 175.49(17) . . . .
Cu1 N4 C20 C21 3.2(3) . . . .
Cu1 N4 C20 C19 -176.64(17) . . . .
Cu1 N4 C16 C17 176.99(19) . . . .
Cu1 O2 N7 O1 0.9(2) . . . .
Cu1 O1 N7 O2 -1.1(2) . . . .
N5 N6 C24 C25 74.4(3) . . . .
N5 N6 C23 C22 0.7(3) . . . .
N5 C21 C20 N4 -5.2(3) . . . .
N5 C21 C20 C19 174.6(2) . . . .
N5 C21 C22 C23 -0.1(3) . . . .
N2 N3 C8 C7 0.4(3) . . . .
N2 N3 C9 C10 74.5(3) . . . .
N2 C6 C5 N1 -5.2(3) . . . .
N2 C6 C5 C4 173.73(19) . . . .
N2 C6 C7 C8 -0.2(2) . . . .
N6 N5 C21 C20 -178.76(18) . . . .
N6 N5 C21 C22 0.6(2) . . . .
N6 C24 C25 C26 -151.2(2) . . . .
N6 C24 C25 C30 29.8(3) . . . .
N6 C23 C22 C21 -0.3(3) . . . .
N1 C1 C2 C3 -0.8(3) . . . .
N3 N2 C6 C5 -178.33(17) . . . .
N3 N2 C6 C7 0.4(2) . . . .
N3 C8 C7 C6 -0.1(2) . . . .
N4 C20 C19 C18 -0.4(3) . . . .
N4 C16 C17 C18 -0.8(4) . . . .
C21 N5 N6 C24 -177.66(19) . . . .
C21 N5 N6 C23 -0.8(2) . . . .
C21 C20 C19 C18 179.8(2) . . . .
C4 C3 C2 C1 0.8(3) . . . .
C20 N4 C16 C17 0.4(4) . . . .
C20 C21 C22 C23 179.1(2) . . . .
C20 C19 C18 C17 0.0(4) . . . .
C8 N3 C9 C10 -107.2(3) . . . .
C6 N2 N3 C8 -0.5(2) . . . .
C6 N2 N3 C9 177.96(19) . . . .
C5 N1 C1 C2 -0.3(3) . . . .
C5 C4 C3 C2 0.3(3) . . . .
C5 C6 C7 C8 178.4(2) . . . .
C3 C4 C5 N1 -1.4(3) . . . .
C3 C4 C5 C6 179.74(19) . . . .
C1 N1 C5 C4 1.4(3) . . . .
C1 N1 C5 C6 -179.64(18) . . . .
C19 C18 C17 C16 0.6(4) . . . .
C24 N6 C23 C22 177.4(2) . . . .
C24 C25 C26 C27 179.6(2) . . . .
C24 C25 C30 C29 -179.8(3) . . . .
C23 N6 C24 C25 -102.0(3) . . . .
C7 C6 C5 N1 176.3(2) . . . .
C7 C6 C5 C4 -4.8(3) . . . .
C22 C21 C20 N4 175.6(2) . . . .
C22 C21 C20 C19 -4.5(4) . . . .
C16 N4 C20 C21 -180.0(2) . . . .
C16 N4 C20 C19 0.2(3) . . . .
C11 C10 C9 N3 15.1(3) . . . .
C11 C10 C15 C14 -1.0(4) . . . .
C10 C11 C12 C13 0.0(4) . . . .
C10 C15 C14 C13 0.7(4) . . . .
C9 N3 C8 C7 -178.0(2) . . . .
C9 C10 C15 C14 -179.7(2) . . . .
C25 C26 C27 C28 0.0(4) . . . .
C25 C30 C29 C28 0.2(5) . . . .
C15 C10 C9 N3 -166.2(2) . . . .
C26 C25 C30 C29 1.2(4) . . . .
C26 C27 C28 C29 1.5(5) . . . .
C27 C28 C29 C30 -1.6(5) . . . .
C30 C25 C26 C27 -1.4(4) . . . .
C12 C11 C10 C9 179.3(2) . . . .
C12 C11 C10 C15 0.6(4) . . . .
C12 C13 C14 C15 -0.1(5) . . . .
C14 C13 C12 C11 -0.3(5) . . . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.124 0.000 0.500 422.7 89.0 '2 Et2O'
