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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226514.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_7226514
loop_
_publ_author_name
'Sharma, Raj Pal'
'Kumar, Santosh'
'Venugopalan, P.'
'Ferretti, Valeria'
'Tarushi, Alketa'
'Psomas, George L.'
'Witwicki, Maciej'
_publ_section_title
;
 New copper(II) complexes of anti-inflammatory drug mefenamic acid: a
 concerted study including synthesis, physicochemical characterization and
 their biological evaluation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14706B
_journal_year                    2016
_chemical_formula_moiety         'C42 H46 Cu N4 O6, C42 H42 Cu N4 O4'
_chemical_formula_sum            'C84 H88 Cu2 N8 O10'
_chemical_formula_weight         1496.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.629(3)
_cell_angle_beta                 99.882(3)
_cell_angle_gamma                108.993(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2953(5)
_cell_length_b                   11.3767(6)
_cell_length_c                   16.1337(7)
_cell_measurement_reflns_used    23161
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.
_cell_measurement_theta_min      4.
_cell_volume                     1915.41(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2014); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23161
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.069
_diffrn_reflns_theta_min         4.417
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0672
_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)+(0.0866P)²+0.0623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3939
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra14706b2.cif
_cod_data_source_block           mefen3
_cod_database_code               7226514
_shelx_shelxl_version_number     2014/7
_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.
;
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
Cu1 Cu 0.0000 0.0000 0.5000 0.0668(3) Uani 1 2 d S . P
N1 N 0.0689(3) 0.1393(3) 0.59624(19) 0.0609(8) Uani 1 1 d . . .
N2 N -0.2190(4) -0.3351(4) 0.7245(3) 0.0830(13) Uani 1 1 d . . .
O1 O 0.0212(3) -0.1148(3) 0.58031(17) 0.0701(8) Uani 1 1 d . . .
O2 O -0.1806(3) -0.2158(4) 0.5903(2) 0.0925(11) Uani 1 1 d . . .
C1 C 0.0076(4) 0.2209(4) 0.6058(3) 0.0667(11) Uani 1 1 d . . .
H1 H -0.0646 0.2132 0.5652 0.080 Uiso 1 1 calc R U .
C2 C 0.0464(5) 0.3157(4) 0.6729(3) 0.0820(14) Uani 1 1 d . . .
C3 C 0.1529(6) 0.3221(6) 0.7320(3) 0.1034(19) Uani 1 1 d . . .
H3 H 0.1805 0.3816 0.7798 0.124 Uiso 1 1 calc R U .
C4 C 0.2170(6) 0.2437(6) 0.7214(3) 0.1001(18) Uani 1 1 d . . .
H4 H 0.2922 0.2528 0.7595 0.120 Uiso 1 1 calc R U .
C5 C 0.1717(4) 0.1501(5) 0.6544(3) 0.0754(12) Uani 1 1 d . . .
H5 H 0.2139 0.0928 0.6494 0.091 Uiso 1 1 calc R U .
C6 C -0.0302(7) 0.4006(6) 0.6791(5) 0.125(2) Uani 1 1 d . . .
H6A H -0.0159 0.4358 0.7371 0.187 Uiso 1 1 calc R U .
H6B H -0.1194 0.3534 0.6593 0.187 Uiso 1 1 calc R U .
H6C H -0.0043 0.4667 0.6449 0.187 Uiso 1 1 calc R U .
O1W O -0.2406(3) -0.0309(4) 0.51247(19) 0.0686(9) Uani 1 1 d . . .
C7 C -0.0626(5) -0.1863(4) 0.6163(2) 0.0661(11) Uani 1 1 d . . .
C8 C -0.0097(4) -0.2313(3) 0.6947(2) 0.0554(9) Uani 1 1 d . . .
C9 C -0.0894(4) -0.3006(4) 0.7467(2) 0.0553(9) Uani 1 1 d . . .
C10 C -0.0298(4) -0.3280(4) 0.8239(2) 0.0653(11) Uani 1 1 d . . .
H10 H -0.0796 -0.3712 0.8599 0.078 Uiso 1 1 calc R U .
C11 C 0.1016(5) -0.2911(4) 0.8462(3) 0.0783(13) Uani 1 1 d . . .
H11 H 0.1395 -0.3106 0.8968 0.094 Uiso 1 1 calc R U .
C12 C 0.1763(5) -0.2266(5) 0.7949(3) 0.0836(14) Uani 1 1 d . . .
H12 H 0.2648 -0.2026 0.8104 0.100 Uiso 1 1 calc R U .
C13 C 0.1211(4) -0.1970(4) 0.7207(3) 0.0681(11) Uani 1 1 d . . .
H13 H 0.1735 -0.1522 0.6865 0.082 Uiso 1 1 calc R U .
C14 C -0.3090(4) -0.4033(4) 0.7714(3) 0.0681(11) Uani 1 1 d . . .
C15 C -0.4009(4) -0.3550(4) 0.7925(3) 0.0703(12) Uani 1 1 d . . .
C16 C -0.4873(4) -0.4250(5) 0.8396(3) 0.0774(13) Uani 1 1 d . . .
C17 C -0.4814(5) -0.5372(5) 0.8616(3) 0.0814(14) Uani 1 1 d . . .
H17 H -0.5378 -0.5817 0.8936 0.098 Uiso 1 1 calc R U .
C18 C -0.3942(5) -0.5857(4) 0.8377(3) 0.0803(13) Uani 1 1 d . . .
H18 H -0.3937 -0.6635 0.8519 0.096 Uiso 1 1 calc R U .
C19 C -0.3078(5) -0.5194(4) 0.7929(3) 0.0735(12) Uani 1 1 d . . .
H19 H -0.2484 -0.5520 0.7768 0.088 Uiso 1 1 calc R U .
C20 C -0.4029(5) -0.2316(5) 0.7663(5) 0.107(2) Uani 1 1 d . . .
H20A H -0.3272 -0.1916 0.7451 0.160 Uiso 1 1 calc R U .
H20B H -0.4057 -0.1790 0.8143 0.160 Uiso 1 1 calc R U .
H20C H -0.4770 -0.2449 0.7226 0.160 Uiso 1 1 calc R U .
C21 C -0.5857(6) -0.3770(7) 0.8667(5) 0.120(2) Uani 1 1 d . . .
H21A H -0.6464 -0.4425 0.8878 0.180 Uiso 1 1 calc R U .
H21B H -0.6293 -0.3505 0.8189 0.180 Uiso 1 1 calc R U .
H21C H -0.5444 -0.3073 0.9105 0.180 Uiso 1 1 calc R U .
Cu2 Cu -0.5000 0.0000 0.5000 0.1416(6) Uani 1 2 d S . P
N3 N -0.4420(5) 0.1898(5) 0.5085(3) 0.121(2) Uani 1 1 d . . .
N4 N -0.1651(4) 0.1679(6) 0.8105(3) 0.1031(18) Uani 1 1 d . . .
O3 O -0.4933(4) 0.0111(4) 0.62057(19) 0.1161(15) Uani 1 1 d . . .
O4 O -0.2821(4) 0.0928(4) 0.6508(2) 0.0975(11) Uani 1 1 d . . .
C22 C -0.3547(8) 0.2467(6) 0.4652(4) 0.146(3) Uani 1 1 d . . .
H22 H -0.3259 0.1996 0.4294 0.175 Uiso 1 1 calc R U .
C23 C -0.3048(10) 0.3802(8) 0.4735(5) 0.163(4) Uani 1 1 d . . .
C24 C -0.3489(11) 0.4428(9) 0.5277(7) 0.161(4) Uani 1 1 d . . .
H24 H -0.3139 0.5299 0.5361 0.193 Uiso 1 1 calc R U .
C25 C -0.4416(9) 0.3867(9) 0.5712(6) 0.162(4) Uani 1 1 d . . .
H25 H -0.4745 0.4318 0.6054 0.195 Uiso 1 1 calc R U .
C26 C -0.4822(7) 0.2574(8) 0.5600(5) 0.127(3) Uani 1 1 d . . .
H26 H -0.5419 0.2147 0.5906 0.152 Uiso 1 1 calc R U .
C27 C -0.2049(15) 0.4402(12) 0.4268(9) 0.283(9) Uani 1 1 d . . .
H27A H -0.1713 0.5288 0.4448 0.425 Uiso 1 1 calc R U .
H27B H -0.2408 0.4249 0.3671 0.425 Uiso 1 1 calc R U .
H27C H -0.1373 0.4060 0.4380 0.425 Uiso 1 1 calc R U .
C28 C -0.3864(5) 0.0602(4) 0.6728(3) 0.0782(14) Uani 1 1 d . . .
C29 C -0.3949(4) 0.0811(3) 0.7638(2) 0.0547(9) Uani 1 1 d . . .
C30 C -0.2844(4) 0.1310(4) 0.8287(2) 0.0589(10) Uani 1 1 d . . .
C31 C -0.3005(5) 0.1416(4) 0.9130(2) 0.0682(11) Uani 1 1 d . . .
H31 H -0.2286 0.1739 0.9565 0.082 Uiso 1 1 calc R U .
C32 C -0.4164(5) 0.1064(5) 0.9323(3) 0.0870(15) Uani 1 1 d . . .
H32 H -0.4240 0.1143 0.9887 0.104 Uiso 1 1 calc R U .
C33 C -0.5233(5) 0.0590(5) 0.8700(4) 0.0933(16) Uani 1 1 d . . .
H33 H -0.6037 0.0349 0.8838 0.112 Uiso 1 1 calc R U .
C34 C -0.5122(4) 0.0469(4) 0.7865(3) 0.0769(13) Uani 1 1 d . . .
H34 H -0.5860 0.0148 0.7444 0.092 Uiso 1 1 calc R U .
C35 C -0.0488(4) 0.2197(5) 0.8713(3) 0.0699(11) Uani 1 1 d . . .
C36 C 0.0272(5) 0.1473(5) 0.8922(3) 0.0776(13) Uani 1 1 d . . .
C37 C 0.1443(5) 0.2064(6) 0.9510(3) 0.0854(14) Uani 1 1 d . . .
C38 C 0.1778(5) 0.3294(6) 0.9833(3) 0.0870(15) Uani 1 1 d . . .
H38 H 0.2556 0.3674 1.0210 0.104 Uiso 1 1 calc R U .
C39 C 0.1014(5) 0.3974(5) 0.9622(3) 0.0848(14) Uani 1 1 d . . .
H39 H 0.1261 0.4808 0.9854 0.102 Uiso 1 1 calc R U .
C40 C -0.0126(5) 0.3424(5) 0.9063(3) 0.0850(14) Uani 1 1 d . . .
H40 H -0.0660 0.3884 0.8920 0.102 Uiso 1 1 calc R U .
C41 C -0.0120(8) 0.0149(6) 0.8520(6) 0.146(3) Uani 1 1 d . . .
H41A H -0.1036 -0.0215 0.8396 0.219 Uiso 1 1 calc R U .
H41B H 0.0231 -0.0323 0.8902 0.219 Uiso 1 1 calc R U .
H41C H 0.0192 0.0133 0.8004 0.219 Uiso 1 1 calc R U .
C42 C 0.2309(9) 0.1325(10) 0.9783(6) 0.177(4) Uani 1 1 d . . .
H42A H 0.3049 0.1853 1.0188 0.265 Uiso 1 1 calc R U .
H42B H 0.2571 0.1036 0.9297 0.265 Uiso 1 1 calc R U .
H42C H 0.1856 0.0619 1.0038 0.265 Uiso 1 1 calc R U .
H2N H -0.243(4) -0.303(4) 0.686(3) 0.050(11) Uiso 1 1 d . . .
H4N H -0.173(6) 0.151(7) 0.760(5) 0.13(2) Uiso 1 1 d . . .
H1W H -0.228(6) -0.091(7) 0.539(4) 0.12(2) Uiso 1 1 d . . .
H2W H -0.272(5) 0.009(5) 0.532(4) 0.08(2) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 O1 180.0 . 2_556
O1 Cu1 N1 88.58(13) . .
O1 Cu1 N1 91.41(13) 2_556 .
O1 Cu1 N1 91.42(13) . 2_556
O1 Cu1 N1 88.58(13) 2_556 2_556
N1 Cu1 N1 180.0 . 2_556
C5 N1 C1 118.3(4) . .
C5 N1 Cu1 121.3(3) . .
C1 N1 Cu1 120.2(3) . .
C9 N2 C14 126.3(4) . .
C9 N2 H2N 114(3) . .
C14 N2 H2N 119(3) . .
C7 O1 Cu1 128.7(3) . .
N1 C1 C2 123.3(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 116.2(5) . .
C3 C2 C6 124.4(5) . .
C1 C2 C6 119.4(5) . .
C4 C3 C2 120.8(5) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.9(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 121.3(5) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
H1W O1W H2W 118(6) . .
O2 C7 O1 123.7(4) . .
O2 C7 C8 121.2(4) . .
O1 C7 C8 115.1(4) . .
C13 C8 C9 118.7(3) . .
C13 C8 C7 119.1(4) . .
C9 C8 C7 122.1(4) . .
N2 C9 C10 121.1(4) . .
N2 C9 C8 121.0(4) . .
C10 C9 C8 117.9(4) . .
C11 C10 C9 120.6(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.9(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C8 122.2(4) . .
C12 C13 H13 118.9 . .
C8 C13 H13 118.9 . .
C19 C14 C15 120.6(4) . .
C19 C14 N2 119.6(4) . .
C15 C14 N2 119.7(4) . .
C14 C15 C16 117.8(4) . .
C14 C15 C20 119.7(4) . .
C16 C15 C20 122.5(5) . .
C17 C16 C15 120.0(5) . .
C17 C16 C21 119.3(5) . .
C15 C16 C21 120.7(5) . .
C16 C17 C18 121.5(5) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C19 C18 C17 120.0(5) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 120.0(5) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O3 Cu2 O3 180.0 2_456 .
O3 Cu2 N3 90.30(19) 2_456 .
O3 Cu2 N3 89.70(19) . .
O3 Cu2 N3 89.71(19) 2_456 2_456
O3 Cu2 N3 90.29(19) . 2_456
N3 Cu2 N3 180.0 . 2_456
C22 N3 C26 119.9(7) . .
C22 N3 Cu2 118.0(7) . .
C26 N3 Cu2 122.0(5) . .
C30 N4 C35 125.1(4) . .
C30 N4 H4N 108(5) . .
C35 N4 H4N 127(5) . .
C28 O3 Cu2 120.4(3) . .
N3 C22 C23 120.0(9) . .
N3 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 116.9(8) . .
C24 C23 C27 124.5(10) . .
C22 C23 C27 118.6(11) . .
C23 C24 C25 124.3(9) . .
C23 C24 H24 117.9 . .
C25 C24 H24 117.9 . .
C24 C25 C26 114.4(11) . .
C24 C25 H25 122.8 . .
C26 C25 H25 122.8 . .
N3 C26 C25 124.4(8) . .
N3 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C28 O3 123.3(4) . .
O4 C28 C29 121.1(4) . .
O3 C28 C29 115.5(5) . .
C34 C29 C30 118.1(4) . .
C34 C29 C28 120.1(4) . .
C30 C29 C28 121.7(4) . .
N4 C30 C31 120.7(4) . .
N4 C30 C29 121.1(4) . .
C31 C30 C29 118.1(4) . .
C32 C31 C30 121.8(4) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C33 120.4(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 119.9(5) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C29 C34 C33 121.7(4) . .
C29 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C40 C35 C36 121.5(4) . .
C40 C35 N4 118.7(5) . .
C36 C35 N4 119.8(5) . .
C35 C36 C37 116.8(5) . .
C35 C36 C41 120.9(5) . .
C37 C36 C41 122.3(5) . .
C38 C37 C36 119.8(5) . .
C38 C37 C42 120.4(6) . .
C36 C37 C42 119.8(6) . .
C39 C38 C37 122.0(4) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 119.3(5) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C39 C40 C35 120.5(5) . .
C39 C40 H40 119.7 . .
C35 C40 H40 119.7 . .
C36 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C36 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C37 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C37 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.938(3) .
Cu1 O1 1.938(3) 2_556
Cu1 N1 2.000(3) .
Cu1 N1 2.000(3) 2_556
N1 C5 1.328(5) .
N1 C1 1.342(5) .
N2 C9 1.361(5) .
N2 C14 1.426(6) .
N2 H2N 0.79(4) .
O1 C7 1.282(5) .
O2 C7 1.250(5) .
C1 C2 1.382(6) .
C1 H1 0.9300 .
C2 C3 1.379(8) .
C2 C6 1.500(8) .
C3 C4 1.340(9) .
C3 H3 0.9300 .
C4 C5 1.369(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
O1W H1W 0.87(7) .
O1W H2W 0.74(6) .
C7 C8 1.496(5) .
C8 C13 1.379(6) .
C8 C9 1.421(5) .
C9 C10 1.414(5) .
C10 C11 1.378(6) .
C10 H10 0.9300 .
C11 C12 1.359(7) .
C11 H11 0.9300 .
C12 C13 1.367(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C19 1.390(6) .
C14 C15 1.401(6) .
C15 C16 1.411(7) .
C15 C20 1.498(7) .
C16 C17 1.365(7) .
C16 C21 1.503(7) .
C17 C18 1.372(7) .
C17 H17 0.9300 .
C18 C19 1.370(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
Cu2 O3 1.928(3) 2_456
Cu2 O3 1.928(3) .
Cu2 N3 2.031(6) .
Cu2 N3 2.031(6) 2_456
N3 C22 1.326(8) .
N3 C26 1.329(10) .
N4 C30 1.365(6) .
N4 C35 1.420(6) .
N4 H4N 0.80(7) .
O3 C28 1.278(5) .
O4 C28 1.236(6) .
C22 C23 1.425(11) .
C22 H22 0.9300 .
C23 C24 1.351(13) .
C23 C27 1.470(13) .
C24 C25 1.367(13) .
C24 H24 0.9300 .
C25 C26 1.380(12) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.496(6) .
C29 C34 1.376(6) .
C29 C30 1.411(5) .
C30 C31 1.406(5) .
C31 C32 1.336(6) .
C31 H31 0.9300 .
C32 C33 1.360(8) .
C32 H32 0.9300 .
C33 C34 1.376(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C40 1.373(7) .
C35 C36 1.387(7) .
C36 C37 1.419(7) .
C36 C41 1.493(8) .
C37 C38 1.367(8) .
C37 C42 1.513(8) .
C38 C39 1.352(7) .
C38 H38 0.9300 .
C39 C40 1.366(7) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139202728
