#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:43:29 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303871 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064041.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_7064041
loop_
_publ_author_name
'Rajak, Richa'
'Sinha, Kushagra'
'Gupta, Sweety'
'Paul, Amit'
_publ_section_title
;
 Cu-based coordination polymer@GO for supercapacitor and solid-state
 proton conduction applications
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18623
_journal_page_last               18634
_journal_paper_doi               10.1039/D5NJ03093E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C26 H15 Cu N7 O10, 1[C4H9NO]'
_chemical_formula_sum            'C30 H24 Cu N8 O11'
_chemical_formula_weight         736.118
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2p4c6f
_audit_creation_date             2025-07-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.059(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.066(3)
_cell_length_b                   13.295(3)
_cell_length_c                   16.107(4)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      2.33
_cell_volume                     2945.7(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3146
_diffrn_reflns_av_unetI/netI     0.2106
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60926
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.00
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1325 before and 0.1138 after correction. The Ratio of minimum to maximum transmission is 0.8072. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1510.611
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.9313
_refine_diff_density_min         -1.2645
_refine_diff_density_rms         0.2058
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             10.1596
_refine_ls_goodness_of_fit_ref   0.9945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9945
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2937
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2329
_reflns_number_total             6494
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj03093e2.cif
_cod_data_source_block           Cu-CP
_cod_depositor_comments          'Adding full bibliography for 7064041.cif.'
_cod_original_cell_volume        2945.4(13)
_cod_original_formula_sum        'C30 H24 Cu1 N8 O11'
_cod_database_code               7064041
_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
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C14(H14), C24(H24), C4(H4), C22(H22), C11(H11), C2(H2),
 C21(H21), C23(H23), C1(H1), C3(H3)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
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_refinement_flags_posn
Cu1 Cu 0.22815(7) 1.05303(8) 0.58393(8) 0.0625(4) Uani 1.000000 .
O1 O 0.3144(4) 1.1661(4) 0.5605(5) 0.0623(17) Uani 1.000000 .
O7 O 0.4437(4) 0.6278(4) 0.5978(4) 0.0712(19) Uani 1.000000 .
O8 O 0.6801(4) 0.8637(4) 0.6335(5) 0.075(2) Uani 1.000000 .
O4 O 0.1392(4) 0.9383(5) 0.5980(5) 0.078(2) Uani 1.000000 .
O9 O 0.7937(4) 0.2505(4) 0.5960(5) 0.075(2) Uani 1.000000 .
O2 O 0.3611(5) 1.1672(5) 0.6980(5) 0.080(2) Uani 1.000000 .
N5 N 0.5618(4) 0.7453(4) 0.6078(4) 0.0506(18) Uani 1.000000 .
O10 O 1.0244(4) 0.4898(4) 0.6015(5) 0.077(2) Uani 1.000000 .
N6 N 0.9094(4) 0.3700(5) 0.5997(5) 0.0560(19) Uani 1.000000 .
N1 N 0.3407(5) 0.9611(5) 0.5941(5) 0.0566(19) Uani 1.000000 .
O3 O 0.4362(5) 1.2603(6) 0.6196(5) 0.088(2) Uani 1.000000 .
N2 N 0.3713(7) 1.1996(7) 0.6268(8) 0.079(3) Uani 1.000000 .
N4 N 0.1709(5) 1.0143(6) 0.4472(7) 0.073(3) Uani 1.000000 .
N7 N 1.1216(5) 0.1501(5) 0.5914(5) 0.059(2) Uani 1.000000 .
N3 N 0.1183(9) 0.9323(9) 0.6724(8) 0.093(3) Uani 1.000000 .
C6 C 0.6581(5) 0.7768(6) 0.6177(6) 0.058(3) Uani 1.000000 .
C17 C 0.7685(5) 0.5193(6) 0.5988(6) 0.052(2) Uani 1.000000 .
C16 C 0.7415(5) 0.4173(6) 0.5979(6) 0.057(2) Uani 1.000000 .
C7 C 0.5304(6) 0.6457(6) 0.6027(6) 0.059(2) Uani 1.000000 .
C8 C 0.6037(6) 0.5679(6) 0.6012(6) 0.055(2) Uani 1.000000 .
C12 C 0.8939(6) 0.6475(6) 0.6083(6) 0.060(2) Uani 1.000000 .
H12 H 0.9594(6) 0.6653(6) 0.6087(6) 0.071(3) Uiso 1.000000 R
C15 C 0.6478(6) 0.3935(6) 0.5987(6) 0.062(3) Uani 1.000000 .
H15 H 0.6299(6) 0.3247(6) 0.5996(6) 0.074(3) Uiso 1.000000 R
C19 C 0.9416(5) 0.4673(6) 0.6006(6) 0.058(2) Uani 1.000000 .
C14 C 0.5768(6) 0.4677(6) 0.5983(6) 0.060(2) Uani 1.000000 .
H14 H 0.5111(6) 0.4493(6) 0.5960(6) 0.072(3) Uiso 1.000000 R
O6 O 0.0525(6) 0.8719(7) 0.6817(7) 0.126(4) Uani 1.000000 .
C24 C 1.0436(6) 0.1571(6) 0.5300(7) 0.066(3) Uani 1.000000 .
H24 H 1.0358(6) 0.1128(6) 0.4827(7) 0.079(3) Uiso 1.000000 R
C10 C 0.6993(5) 0.5955(6) 0.6028(6) 0.054(2) Uani 1.000000 .
C20 C 0.9826(6) 0.2936(6) 0.5976(7) 0.058(2) Uani 1.000000 .
C4 C 0.4529(6) 0.8702(6) 0.5296(7) 0.068(3) Uani 1.000000 .
H4 H 0.4766(6) 0.8554(6) 0.4798(7) 0.082(3) Uiso 1.000000 R
C13 C 0.8668(5) 0.5479(6) 0.6028(6) 0.057(2) Uani 1.000000 .
C9 C 0.7294(6) 0.6968(6) 0.6109(6) 0.056(2) Uani 1.000000 .
C18 C 0.8127(5) 0.3378(7) 0.5968(6) 0.060(2) Uani 1.000000 .
C22 C 1.0620(6) 0.2854(7) 0.6620(6) 0.070(3) Uani 1.000000 .
H22 H 1.0716(6) 0.3297(7) 0.7093(6) 0.084(3) Uiso 1.000000 R
C11 C 0.8253(6) 0.7238(6) 0.6134(6) 0.063(3) Uani 1.000000 .
H11 H 0.8445(6) 0.7924(6) 0.6185(6) 0.075(3) Uiso 1.000000 R
C2 C 0.3806(6) 0.9392(6) 0.5292(7) 0.066(3) Uani 1.000000 .
H2 H 0.3571(6) 0.9743(6) 0.4776(7) 0.079(3) Uiso 1.000000 R
C21 C 0.9719(6) 0.2296(7) 0.5337(7) 0.065(3) Uani 1.000000 .
H21 H 0.9151(6) 0.2325(7) 0.4899(7) 0.078(3) Uiso 1.000000 R
O5 O 0.1636(8) 0.9855(8) 0.7249(7) 0.139(4) Uani 1.000000 .
C5 C 0.4899(6) 0.8229(7) 0.6067(7) 0.067(3) Uani 1.000000 .
C25 C 0.1371(7) 0.9802(8) 0.3799(9) 0.072(3) Uani 1.000000 .
C26 C 0.0969(8) 0.9406(9) 0.2980(8) 0.096(4) Uani 1.000000 .
H26a H 0.098(5) 0.992(2) 0.2549(9) 0.144(5) Uiso 1.000000 GR
H26b H 0.135(3) 0.882(4) 0.287(2) 0.144(5) Uiso 1.000000 GR
H26c H 0.030(2) 0.920(5) 0.2957(17) 0.144(5) Uiso 1.000000 GR
C23 C 1.1271(7) 0.2113(8) 0.6562(7) 0.079(3) Uani 1.000000 .
H23 H 1.1806(7) 0.2033(8) 0.7026(7) 0.095(4) Uiso 1.000000 R
C1 C 0.3777(7) 0.9148(9) 0.6646(7) 0.097(4) Uani 1.000000 .
H1 H 0.3516(7) 0.9298(9) 0.7131(7) 0.117(5) Uiso 1.000000 R
C3 C 0.4521(8) 0.8454(8) 0.6739(7) 0.092(4) Uani 1.000000 .
H3 H 0.4760(8) 0.8141(8) 0.7272(7) 0.111(4) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
O4 Cu1 O1 175.8(3) . . ?
N1 Cu1 O1 88.5(2) . . ?
N1 Cu1 O4 91.6(3) . . ?
N4 Cu1 O1 95.4(3) . . ?
N4 Cu1 O4 80.4(3) . . ?
N4 Cu1 N1 93.3(3) . . ?
N7 Cu1 O1 91.0(2) 1_465 . ?
N7 Cu1 O4 89.5(3) 1_465 . ?
N7 Cu1 N1 171.7(3) 1_465 . ?
N7 Cu1 N4 95.0(3) 1_465 . ?
N2 O1 Cu1 113.7(7) . . ?
N3 O4 Cu1 114.7(8) . . ?
C7 N5 C6 125.5(6) . . ?
C5 N5 C6 116.6(6) . . ?
C5 N5 C7 117.8(6) . . ?
C20 N6 C19 115.2(6) . . ?
C18 N6 C19 126.8(6) . . ?
C18 N6 C20 117.9(6) . . ?
C2 N1 Cu1 122.4(6) . . ?
C1 N1 Cu1 122.1(6) . . ?
C1 N1 C2 115.3(7) . . ?
O2 N2 O1 118.2(10) . . ?
O3 N2 O1 119.7(10) . . ?
O3 N2 O2 122.1(11) . . ?
C25 N4 Cu1 169.9(9) . . ?
C24 N7 Cu1 121.1(6) . 1_645 ?
C23 N7 Cu1 121.8(6) . 1_645 ?
C23 N7 C24 117.0(8) . . ?
O6 N3 O4 117.7(12) . . ?
O5 N3 O4 115.6(14) . . ?
O5 N3 O6 126.7(14) . . ?
N5 C6 O8 120.7(7) . . ?
C9 C6 O8 123.7(7) . . ?
C9 C6 N5 115.5(7) . . ?
C10 C17 C16 120.2(7) . . ?
C13 C17 C16 121.0(6) . . ?
C13 C17 C10 118.5(7) . . ?
C15 C16 C17 118.9(7) . . ?
C18 C16 C17 120.9(7) . . ?
C18 C16 C15 120.1(7) . . ?
N5 C7 O7 119.1(7) . . ?
C8 C7 O7 123.7(8) . . ?
C8 C7 N5 117.2(7) . . ?
C14 C8 C7 119.5(7) . . ?
C10 C8 C7 119.7(7) . . ?
C10 C8 C14 120.8(7) . . ?
C13 C12 H12 119.6(4) . . ?
C11 C12 H12 119.6(5) . . ?
C11 C12 C13 120.8(7) . . ?
H15 C15 C16 119.1(5) . . ?
C14 C15 C16 121.9(7) . . ?
C14 C15 H15 119.1(5) . . ?
N6 C19 O10 123.6(7) . . ?
C13 C19 O10 120.2(8) . . ?
C13 C19 N6 116.1(6) . . ?
C15 C14 C8 119.2(7) . . ?
H14 C14 C8 120.4(4) . . ?
H14 C14 C15 120.4(5) . . ?
H24 C24 N7 119.7(5) . . ?
C21 C24 N7 120.6(9) . . ?
C21 C24 H24 119.7(6) . . ?
C8 C10 C17 118.9(7) . . ?
C9 C10 C17 119.5(7) . . ?
C9 C10 C8 121.6(7) . . ?
C22 C20 N6 120.8(8) . . ?
C21 C20 N6 120.2(8) . . ?
C21 C20 C22 119.0(8) . . ?
C2 C4 H4 121.8(6) . . ?
C5 C4 H4 121.8(5) . . ?
C5 C4 C2 116.5(8) . . ?
C12 C13 C17 120.9(7) . . ?
C19 C13 C17 119.1(7) . . ?
C19 C13 C12 120.1(7) . . ?
C10 C9 C6 119.9(7) . . ?
C11 C9 C6 118.7(7) . . ?
C11 C9 C10 121.4(7) . . ?
N6 C18 O9 120.5(7) . . ?
C16 C18 O9 123.6(7) . . ?
C16 C18 N6 115.9(7) . . ?
H22 C22 C20 121.2(5) . . ?
C23 C22 C20 117.6(9) . . ?
C23 C22 H22 121.2(6) . . ?
C9 C11 C12 118.9(7) . . ?
H11 C11 C12 120.5(5) . . ?
H11 C11 C9 120.5(5) . . ?
C4 C2 N1 125.7(9) . . ?
H2 C2 N1 117.1(5) . . ?
H2 C2 C4 117.1(6) . . ?
C20 C21 C24 120.6(9) . . ?
H21 C21 C24 119.7(6) . . ?
H21 C21 C20 119.7(5) . . ?
C4 C5 N5 117.7(8) . . ?
C3 C5 N5 123.2(9) . . ?
C3 C5 C4 118.9(8) . . ?
C26 C25 N4 179.0(12) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C22 C23 N7 125.0(9) . . ?
H23 C23 N7 117.5(5) . . ?
H23 C23 C22 117.5(6) . . ?
H1 C1 N1 117.7(5) . . ?
C3 C1 N1 124.6(10) . . ?
C3 C1 H1 117.7(6) . . ?
C1 C3 C5 118.9(10) . . ?
H3 C3 C5 120.5(6) . . ?
H3 C3 C1 120.5(6) . . ?
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 2.016(6) . ?
Cu1 O4 2.015(7) . ?
Cu1 N1 1.979(6) . ?
Cu1 N4 2.241(11) . ?
Cu1 N7 2.000(6) 1_465 ?
O1 N2 1.272(11) . ?
O7 C7 1.230(9) . ?
O8 C6 1.209(9) . ?
O4 N3 1.294(12) . ?
O9 C18 1.190(9) . ?
O2 N2 1.261(10) . ?
N5 C6 1.395(9) . ?
N5 C7 1.392(10) . ?
N5 C5 1.443(9) . ?
O10 C19 1.199(8) . ?
N6 C19 1.369(10) . ?
N6 C20 1.452(9) . ?
N6 C18 1.418(9) . ?
N1 C2 1.320(11) . ?
N1 C1 1.301(11) . ?
O3 N2 1.243(11) . ?
N4 C25 1.179(13) . ?
N7 C24 1.318(11) . ?
N7 C23 1.313(11) . ?
N3 O6 1.258(13) . ?
N3 O5 1.182(12) . ?
C6 C9 1.482(10) . ?
C17 C16 1.407(10) . ?
C17 C10 1.416(10) . ?
C17 C13 1.423(10) . ?
C16 C15 1.358(10) . ?
C16 C18 1.458(10) . ?
C7 C8 1.464(10) . ?
C8 C14 1.383(10) . ?
C8 C10 1.388(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(10) . ?
C12 C11 1.414(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(10) . ?
C19 C13 1.507(10) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C21 1.405(10) . ?
C10 C9 1.410(11) . ?
C20 C22 1.360(11) . ?
C20 C21 1.320(12) . ?
C4 H4 0.9500 . ?
C4 C2 1.368(10) . ?
C4 C5 1.393(12) . ?
C9 C11 1.388(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(11) . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C5 C3 1.335(13) . ?
C25 C26 1.423(16) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C23 H23 0.9500 . ?
C1 H1 0.9500 . ?
C1 C3 1.380(12) . ?
C3 H3 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
_geom_torsion_publ_flag
Cu1 O1 N2 O2 -7.0(5) . . . . ?
Cu1 O1 N2 O3 171.0(5) . . . . ?
Cu1 O4 N3 O6 170.0(6) . . . . ?
Cu1 O4 N3 O5 -9.8(7) . . . . ?
Cu1 N1 C2 C4 -174.2(7) . . . . ?
Cu1 N1 C1 C3 175.9(9) . . . . ?
Cu1 N7 C24 C21 -176.3(6) 1_645 . . . ?
Cu1 N7 C23 C22 173.6(7) 1_645 . . . ?
O7 C7 N5 C6 176.7(8) . . . . ?
O7 C7 N5 C5 -0.2(11) . . . . ?
O7 C7 C8 C14 -3.3(11) . . . . ?
O7 C7 C8 C10 176.7(9) . . . . ?
O8 C6 N5 C7 -169.5(9) . . . . ?
O8 C6 N5 C5 7.5(12) . . . . ?
O8 C6 C9 C10 172.1(9) . . . . ?
O8 C6 C9 C11 -7.3(12) . . . . ?
O9 C18 N6 C19 179.8(9) . . . . ?
O9 C18 N6 C20 2.8(12) . . . . ?
O9 C18 C16 C17 180.0(10) . . . . ?
O9 C18 C16 C15 0.5(12) . . . . ?
N5 C6 C9 C10 -5.6(10) . . . . ?
N5 C6 C9 C11 175.0(8) . . . . ?
N5 C7 C8 C14 178.4(8) . . . . ?
N5 C7 C8 C10 -1.6(10) . . . . ?
N5 C5 C4 C2 176.1(8) . . . . ?
N5 C5 C3 C1 -174.4(10) . . . . ?
O10 C19 N6 C20 -1.5(11) . . . . ?
O10 C19 N6 C18 -178.6(9) . . . . ?
O10 C19 C13 C17 177.9(9) . . . . ?
O10 C19 C13 C12 -1.8(11) . . . . ?
N6 C19 C13 C17 -3.6(10) . . . . ?
N6 C19 C13 C12 176.6(8) . . . . ?
N6 C20 C22 C23 179.4(9) . . . . ?
N6 C20 C21 C24 178.2(8) . . . . ?
N6 C18 C16 C17 2.1(10) . . . . ?
N6 C18 C16 C15 -177.4(8) . . . . ?
N1 C2 C4 C5 -3.1(11) . . . . ?
N1 C1 C3 C5 -0.1(14) . . . . ?
N7 C24 C21 C20 1.9(11) . . . . ?
N7 C23 C22 C20 3.3(13) . . . . ?
C6 C9 C10 C17 -178.1(8) . . . . ?
C6 C9 C10 C8 -0.2(10) . . . . ?
C6 C9 C11 C12 178.9(9) . . . . ?
C17 C16 C15 C14 1.6(11) . . . . ?
C17 C10 C8 C7 -178.2(8) . . . . ?
C17 C10 C8 C14 1.8(10) . . . . ?
C17 C10 C9 C11 1.3(10) . . . . ?
C17 C13 C12 C11 2.5(11) . . . . ?
C16 C15 C14 C8 -3.1(11) . . . . ?
C7 C8 C14 C15 -178.7(9) . . . . ?
C7 C8 C10 C9 3.8(10) . . . . ?
C8 C10 C9 C11 179.2(9) . . . . ?
C12 C11 C9 C10 -0.4(11) . . . . ?
C24 C21 C20 C22 -3.2(10) . . . . ?
C4 C5 C3 C1 -0.0(11) . . . . ?
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 0.296 0.572 0.694 148.1 46.6 '1 C4H9NO'
2 0.296 0.928 0.194 148.1 46.6 '1 C4H9NO'
3 0.704 0.072 0.806 148.1 47.4 '1 C4H9NO'
4 0.704 0.428 0.306 148.1 47.4 '1 C4H9NO'
