#------------------------------------------------------------------------------
#$Date: 2024-11-17 21:07:58 +0200 (Sun, 17 Nov 2024) $
#$Revision: 295969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/21/4322138.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_4322138
loop_
_publ_author_name
'Richard Koerner'
'Marilyn M. Olmstead'
'Andrzej Ozarowski'
'Alan L. Balch'
_publ_section_title
;
 A Linear Tetrapyrrole as a Binucleating Ligand with Copper(II).
 Coordination beyond the Usual M-N4 Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3262
_journal_page_last               3263
_journal_paper_doi               10.1021/ic9901113
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C102 H89 Cu4 N8 O12'
_chemical_formula_weight         1872.97
_chemical_name_common            '(CuII)₂(TPKB-O) . 1.75THF . 0.25H₂O'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.04(3)
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                92.54(3)
_cell_formula_units_Z            1
_cell_length_a                   11.314(2)
_cell_length_b                   14.073(3)
_cell_length_c                   15.165(3)
_cell_measurement_temperature    130(2)
_cell_volume                     2185.3(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXTL v5.02 XL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL v5.03 XS (Sheldrick, 1995)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens P21'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-Focus Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6954
_diffrn_reflns_theta_max         57.04
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    'Riding except for H3A and H3B (Found)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[σ²(Fo²)+(0.0943P)²+5.3699P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1494
_reflns_number_observed          5291
_reflns_number_total             5899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9901113.cif
_cod_data_source_block           rk10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0943P)^2^+5.3699P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0943P)^2^+5.3699P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2185.2(8)
_cod_database_code               4322138
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.10657(5) 0.50446(4) 0.76523(4) 0.0149(2) Uani 1 d . .
Cu2 Cu 0.09087(5) 0.58392(4) 0.98107(4) 0.0200(2) Uani 1 d D .
N1 N 0.1437(3) 0.3926(2) 0.8117(3) 0.0195(8) Uani 1 d . .
N2 N 0.1954(3) 0.4615(2) 0.6674(2) 0.0157(7) Uani 1 d . .
N3 N 0.0505(3) 0.6077(2) 0.7142(2) 0.0171(7) Uani 1 d . .
N4 N 0.0691(3) 0.7250(2) 1.0008(2) 0.0152(7) Uani 1 d . .
O1 O 0.0865(3) 0.4386(2) 0.9540(2) 0.0322(8) Uani 1 d . .
O2 O -0.0079(2) 0.5576(2) 0.8472(2) 0.0160(6) Uani 1 d . .
O3 O 0.1935(4) 0.5953(3) 1.1128(2) 0.0450(10) Uani 1 d D .
H3A H 0.2166(32) 0.6566(5) 1.1590(8) 0.074(22) Uiso 1 d D .
H3B H 0.1650(18) 0.5605(24) 1.1453(12) 0.086(25) Uiso 1 d D .
O4 O 0.2234(4) 0.7857(3) 1.2080(2) 0.0436(9) Uani 1 d . .
C1 C 0.1192(4) 0.3753(3) 0.8879(4) 0.0268(11) Uani 1 d . .
C2 C 0.1417(5) 0.2734(3) 0.8868(4) 0.0348(12) Uani 1 d . .
H2 H 0.1272(5) 0.2414(3) 0.9310(4) 0.042 Uiso 1 calc R .
C3 C 0.1862(4) 0.2337(3) 0.8129(4) 0.0285(11) Uani 1 d . .
H3 H 0.2110(4) 0.1678(3) 0.7947(4) 0.034 Uiso 1 calc R .
C4 C 0.1905(3) 0.3075(3) 0.7643(3) 0.0193(9) Uani 1 d . .
C5 C 0.2367(3) 0.2975(3) 0.6884(3) 0.0174(9) Uani 1 d . .
C6 C 0.2420(3) 0.3723(3) 0.6425(3) 0.0159(8) Uani 1 d . .
C7 C 0.2870(4) 0.3640(3) 0.5624(3) 0.0216(9) Uani 1 d . .
H7 H 0.3243(4) 0.3087(3) 0.5310(3) 0.026 Uiso 1 calc R .
C8 C 0.2675(4) 0.4488(3) 0.5380(3) 0.0202(9) Uani 1 d . .
H8 H 0.2895(4) 0.4644(3) 0.4867(3) 0.024 Uiso 1 calc R .
C9 C 0.2090(3) 0.5096(3) 0.6023(3) 0.0170(9) Uani 1 d . .
C10 C 0.1598(3) 0.5994(3) 0.5958(3) 0.0166(9) Uani 1 d . .
C11 C 0.0812(3) 0.6444(3) 0.6464(3) 0.0185(9) Uani 1 d . .
C12 C 0.0166(4) 0.7291(3) 0.6432(3) 0.0231(9) Uani 1 d . .
H12 H 0.0207(4) 0.7704(3) 0.6040(3) 0.028 Uiso 1 calc R .
C13 C -0.0519(4) 0.7403(3) 0.7061(3) 0.0237(10) Uani 1 d . .
H13 H -0.1066(4) 0.7896(3) 0.7184(3) 0.028 Uiso 1 calc R .
C14 C -0.0263(3) 0.6642(3) 0.7500(3) 0.0181(9) Uani 1 d . .
C15 C -0.0637(3) 0.6432(3) 0.8317(3) 0.0173(9) Uani 1 d . .
C16 C -0.0122(3) 0.7348(3) 0.9216(3) 0.0151(8) Uani 1 d . .
C17 C -0.0307(4) 0.8356(3) 0.9366(3) 0.0205(9) Uani 1 d . .
H17 H -0.0858(4) 0.8614(3) 0.8918(3) 0.025 Uiso 1 calc R .
C18 C 0.0463(3) 0.8909(3) 1.0289(3) 0.0193(9) Uani 1 d . .
H18 H 0.0557(3) 0.9627(3) 1.0600(3) 0.023 Uiso 1 calc R .
C19 C 0.1080(3) 0.8221(3) 1.0683(3) 0.0161(9) Uani 1 d . .
C20 C 0.1899(4) 0.8472(3) 1.1652(3) 0.0233(10) Uani 1 d . .
C21 C 0.2407(4) 0.9560(3) 1.2199(3) 0.0222(9) Uani 1 d . .
C22 C 0.2403(4) 0.9981(4) 1.3161(3) 0.0292(10) Uani 1 d . .
H22 H 0.2052(4) 0.9576(4) 1.3458(3) 0.035 Uiso 1 calc R .
C23 C 0.2903(5) 1.0981(4) 1.3692(3) 0.0354(12) Uani 1 d . .
H23 H 0.2880(5) 1.1271(4) 1.4348(3) 0.042 Uiso 1 calc R .
C24 C 0.3432(4) 1.1557(4) 1.3275(3) 0.0360(12) Uani 1 d . .
H24 H 0.3776(4) 1.2249(4) 1.3641(3) 0.043 Uiso 1 calc R .
C25 C 0.3469(4) 1.1141(4) 1.2334(4) 0.0409(13) Uani 1 d . .
H25 H 0.3855(4) 1.1538(4) 1.2048(4) 0.049 Uiso 1 calc R .
C26 C 0.2950(4) 1.0152(4) 1.1802(3) 0.0328(11) Uani 1 d . .
H26 H 0.2966(4) 0.9870(4) 1.1143(3) 0.039 Uiso 1 calc R .
C27 C 0.2870(4) 0.2015(3) 0.6494(3) 0.0219(9) Uani 1 d . .
C28 C 0.2081(4) 0.1100(3) 0.6007(3) 0.0277(10) Uani 1 d . .
H28 H 0.1200(4) 0.1085(3) 0.5887(3) 0.033 Uiso 1 calc R .
C29 C 0.2568(5) 0.0210(4) 0.5695(4) 0.0384(12) Uani 1 d . .
H29 H 0.2021(5) -0.0417(4) 0.5363(4) 0.046 Uiso 1 calc R .
C30 C 0.3831(5) 0.0220(4) 0.5859(4) 0.0421(13) Uani 1 d . .
H30 H 0.4160(5) -0.0398(4) 0.5642(4) 0.051 Uiso 1 calc R .
C31 C 0.4618(5) 0.1120(4) 0.6336(4) 0.0372(12) Uani 1 d . .
H31 H 0.5497(5) 0.1129(4) 0.6450(4) 0.045 Uiso 1 calc R .
C32 C 0.4144(4) 0.2016(4) 0.6651(3) 0.0283(10) Uani 1 d . .
H32 H 0.4698(4) 0.2641(4) 0.6979(3) 0.034 Uiso 1 calc R .
C33 C 0.1947(3) 0.6469(3) 0.5294(3) 0.0178(9) Uani 1 d . .
C34 C 0.1039(4) 0.6639(3) 0.4552(3) 0.0228(10) Uani 1 d . .
H34 H 0.0179(4) 0.6433(3) 0.4453(3) 0.027 Uiso 1 calc R .
C35 C 0.1371(4) 0.7107(4) 0.3952(3) 0.0292(11) Uani 1 d . .
H35 H 0.0740(4) 0.7210(4) 0.3433(3) 0.035 Uiso 1 calc R .
C36 C 0.2608(4) 0.7425(4) 0.4101(3) 0.0274(10) Uani 1 d . .
H36 H 0.2837(4) 0.7751(4) 0.3690(3) 0.033 Uiso 1 calc R .
C37 C 0.3508(4) 0.7267(3) 0.4844(3) 0.0241(10) Uani 1 d . .
H37 H 0.4366(4) 0.7494(3) 0.4955(3) 0.029 Uiso 1 calc R .
C38 C 0.3187(4) 0.6785(3) 0.5431(3) 0.0203(9) Uani 1 d . .
H38 H 0.3825(4) 0.6668(3) 0.5938(3) 0.024 Uiso 1 calc R .
C39 C -0.2063(3) 0.6155(3) 0.8007(3) 0.0164(9) Uani 1 d . .
C40 C -0.2788(4) 0.6702(4) 0.8508(4) 0.052(2) Uani 1 d . .
H40 H -0.2409(4) 0.7289(4) 0.9068(4) 0.063 Uiso 1 calc R .
C41 C -0.4069(4) 0.6414(4) 0.8216(5) 0.056(2) Uani 1 d . .
H41 H -0.4561(4) 0.6809(4) 0.8574(5) 0.067 Uiso 1 calc R .
C42 C -0.4629(4) 0.5582(4) 0.7430(3) 0.0294(11) Uani 1 d . .
H42 H -0.5510(4) 0.5383(4) 0.7238(3) 0.035 Uiso 1 calc R .
C43 C -0.3922(4) 0.5033(4) 0.6917(3) 0.0346(12) Uani 1 d . .
H43 H -0.4306(4) 0.4445(4) 0.6358(3) 0.042 Uiso 1 calc R .
C44 C -0.2635(4) 0.5327(4) 0.7208(3) 0.0281(10) Uani 1 d . .
H44 H -0.2147(4) 0.4940(4) 0.6839(3) 0.034 Uiso 1 calc R .
O5 O 0.2739(2) 0.6093(2) 0.9242(2) 0.0282(7) Uani 1 d . .
C45 C 0.3179(4) 0.7076(4) 0.9281(4) 0.0397(13) Uani 1 d . .
H45A H 0.2530(4) 0.7494(4) 0.9275(4) 0.048 Uiso 1 calc R .
H45B H 0.3474(4) 0.7037(4) 0.8736(4) 0.048 Uiso 1 calc R .
C46 C 0.4224(5) 0.7496(5) 1.0224(5) 0.060(2) Uani 1 d . .
H46A H 0.3927(5) 0.7891(5) 1.0738(5) 0.072 Uiso 1 calc R .
H46B H 0.4867(5) 0.7911(5) 1.0155(5) 0.072 Uiso 1 calc R .
C47 C 0.4702(6) 0.6569(6) 1.0431(6) 0.088(3) Uani 1 d . .
H47A H 0.5530(6) 0.6531(6) 1.0387(6) 0.105 Uiso 1 calc R .
H47B H 0.4703(6) 0.6585(6) 1.1069(6) 0.105 Uiso 1 calc R .
C48 C 0.3811(4) 0.5684(4) 0.9658(4) 0.0443(14) Uani 1 d . .
H48A H 0.4183(4) 0.5350(4) 0.9169(4) 0.053 Uiso 1 calc R .
H48B H 0.3584(4) 0.5207(4) 0.9940(4) 0.053 Uiso 1 calc R .
O6 O 0.3696(10) 0.9955(8) 0.9652(8) 0.074(3) Uiso 0.45 d P .
O6A O 0.3339(17) 1.0712(15) 0.9064(14) 0.088(5) Uiso 0.30 d P .
C49 C 0.4181(15) 0.9450(13) 0.8881(12) 0.069(4) Uiso 0.45 d P .
C49A C 0.3768(18) 0.9972(16) 0.8318(15) 0.051(5) Uiso 0.30 d P .
C50 C 0.3072(13) 0.9084(11) 0.7854(10) 0.110(4) Uiso 0.75 d P .
C51 C 0.1919(15) 0.9692(13) 0.8365(12) 0.125(5) Uiso 0.75 d P .
C52 C 0.2533(8) 1.0229(7) 0.9172(6) 0.058(2) Uiso 0.75 d P .
O7 O 0.1831(17) 0.9609(15) 0.7398(14) 0.069(5) Uiso 0.25 d P .
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'
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'
Cu Cu -1.9646 0.5888 '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
N3 Cu1 N1 173.37(13) . . ?
N3 Cu1 N2 89.59(14) . . ?
N1 Cu1 N2 93.10(14) . . ?
N3 Cu1 O2 80.93(12) . . ?
N1 Cu1 O2 95.79(12) . . ?
N2 Cu1 O2 169.15(12) . . ?
O2 Cu2 N4 86.01(13) . . ?
O2 Cu2 O1 89.12(13) . . ?
N4 Cu2 O1 171.70(14) . . ?
O2 Cu2 O3 173.85(13) . . ?
N4 Cu2 O3 100.12(15) . . ?
O1 Cu2 O3 84.85(15) . . ?
C1 N1 C4 106.7(3) . . ?
C1 N1 Cu1 128.0(3) . . ?
C4 N1 Cu1 124.9(3) . . ?
C6 N2 C9 106.7(3) . . ?
C6 N2 Cu1 126.2(3) . . ?
C9 N2 Cu1 126.7(3) . . ?
C14 N3 C11 108.1(3) . . ?
C14 N3 Cu1 119.2(3) . . ?
C11 N3 Cu1 132.6(3) . . ?
C16 N4 C19 106.3(3) . . ?
C16 N4 Cu2 111.0(3) . . ?
C19 N4 Cu2 142.7(3) . . ?
C1 O1 Cu2 127.9(3) . . ?
C15 O2 Cu2 113.1(2) . . ?
C15 O2 Cu1 115.0(2) . . ?
Cu2 O2 Cu1 105.61(12) . . ?
O1 C1 N1 125.8(4) . . ?
O1 C1 C2 124.2(4) . . ?
N1 C1 C2 110.0(4) . . ?
C3 C2 C1 107.0(4) . . ?
C2 C3 C4 108.0(4) . . ?
C5 C4 N1 125.9(4) . . ?
C5 C4 C3 125.9(4) . . ?
N1 C4 C3 108.2(4) . . ?
C4 C5 C6 125.0(4) . . ?
C4 C5 C27 118.1(4) . . ?
C6 C5 C27 116.9(3) . . ?
N2 C6 C7 109.6(4) . . ?
N2 C6 C5 123.6(3) . . ?
C7 C6 C5 126.7(4) . . ?
C8 C7 C6 107.6(4) . . ?
C7 C8 C9 107.4(4) . . ?
N2 C9 C8 108.7(3) . . ?
N2 C9 C10 124.9(3) . . ?
C8 C9 C10 126.1(4) . . ?
C11 C10 C9 124.0(4) . . ?
C11 C10 C33 118.3(4) . . ?
C9 C10 C33 117.7(3) . . ?
C10 C11 N3 121.4(4) . . ?
C10 C11 C12 131.3(4) . . ?
N3 C11 C12 107.3(3) . . ?
C13 C12 C11 107.5(4) . . ?
C12 C13 C14 106.5(4) . . ?
N3 C14 C13 110.7(4) . . ?
N3 C14 C15 117.1(3) . . ?
C13 C14 C15 132.1(3) . . ?
O2 C15 C16 109.7(3) . . ?
O2 C15 C14 107.7(3) . . ?
C16 C15 C14 107.4(3) . . ?
O2 C15 C39 108.3(3) . . ?
C16 C15 C39 114.1(3) . . ?
C14 C15 C39 109.6(3) . . ?
N4 C16 C17 111.1(4) . . ?
N4 C16 C15 119.1(3) . . ?
C17 C16 C15 129.7(4) . . ?
C18 C17 C16 106.5(4) . . ?
C17 C18 C19 107.0(4) . . ?
N4 C19 C18 109.1(3) . . ?
N4 C19 C20 125.7(4) . . ?
C18 C19 C20 125.0(4) . . ?
O4 C20 C19 125.4(4) . . ?
O4 C20 C21 117.0(4) . . ?
C19 C20 C21 117.7(3) . . ?
C26 C21 C22 118.4(4) . . ?
C26 C21 C20 122.0(4) . . ?
C22 C21 C20 119.5(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 C25 120.1(5) . . ?
C24 C25 C26 119.8(5) . . ?
C21 C26 C25 121.3(4) . . ?
C32 C27 C28 118.7(4) . . ?
C32 C27 C5 120.4(4) . . ?
C28 C27 C5 120.8(4) . . ?
C29 C28 C27 120.1(4) . . ?
C30 C29 C28 120.7(5) . . ?
C31 C30 C29 119.7(4) . . ?
C30 C31 C32 120.2(5) . . ?
C31 C32 C27 120.5(5) . . ?
C34 C33 C38 118.8(4) . . ?
C34 C33 C10 120.7(3) . . ?
C38 C33 C10 120.5(3) . . ?
C33 C34 C35 120.3(4) . . ?
C36 C35 C34 120.3(4) . . ?
C37 C36 C35 119.4(4) . . ?
C36 C37 C38 120.7(4) . . ?
C37 C38 C33 120.5(4) . . ?
C44 C39 C40 118.0(4) . . ?
C44 C39 C15 119.4(4) . . ?
C40 C39 C15 122.6(4) . . ?
C39 C40 C41 120.8(5) . . ?
C42 C41 C40 120.8(5) . . ?
C41 C42 C43 119.1(4) . . ?
C42 C43 C44 119.9(4) . . ?
C39 C44 C43 121.3(4) . . ?
C45 O5 C48 106.5(4) . . ?
O5 C45 C46 105.2(5) . . ?
C45 C46 C47 104.6(5) . . ?
C48 C47 C46 105.0(5) . . ?
O5 C48 C47 106.2(5) . . ?
C49 O6 C52 104.7(10) . . ?
C49 O6 O6A 84.4(11) . . ?
C52 O6 O6A 45.8(8) . . ?
C52 O6A C49A 104.3(17) . . ?
C52 O6A O6 61.0(10) . . ?
C49A O6A O6 83.7(13) . . ?
C52 O6A C51 37.3(9) . . ?
C49A O6A C51 76.5(13) . . ?
O6 O6A C51 81.7(11) . . ?
C49A C49 O6 97.6(14) . . ?
C49A C49 C50 52.2(12) . . ?
O6 C49 C50 109.5(12) . . ?
C49 C49A C50 76.7(15) . . ?
C49 C49A O6A 93.3(16) . . ?
C50 C49A O6A 116.9(17) . . ?
C49A C50 C49 51.1(11) . . ?
C49A C50 O7 92.3(14) . . ?
C49 C50 O7 133.0(13) . . ?
C49A C50 C51 84.5(13) . . ?
C49 C50 C51 94.9(11) . . ?
O7 C50 C51 47.3(8) . . ?
C52 C51 O7 136.8(17) . . ?
C52 C51 C50 103.0(12) . . ?
O7 C51 C50 62.0(11) . . ?
C52 C51 O6A 36.6(8) . . ?
O7 C51 O6A 100.7(13) . . ?
C50 C51 O6A 79.9(10) . . ?
O6A C52 C51 106.2(14) . . ?
O6A C52 O6 73.2(11) . . ?
C51 C52 O6 119.9(11) . . ?
C51 O7 C50 70.7(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 N3 1.902(3) . ?
Cu1 N1 1.933(3) . ?
Cu1 N2 1.973(3) . ?
Cu1 O2 2.044(3) . ?
Cu2 O2 1.938(3) . ?
Cu2 N4 1.952(3) . ?
Cu2 O1 1.953(3) . ?
Cu2 O3 1.969(4) . ?
N1 C1 1.347(6) . ?
N1 C4 1.401(5) . ?
N2 C6 1.368(5) . ?
N2 C9 1.395(5) . ?
N3 C14 1.318(5) . ?
N3 C11 1.398(5) . ?
N4 C16 1.347(5) . ?
N4 C19 1.393(5) . ?
O1 C1 1.271(5) . ?
O2 C15 1.437(5) . ?
O4 C20 1.248(5) . ?
C1 C2 1.463(6) . ?
C2 C3 1.330(7) . ?
C3 C4 1.453(6) . ?
C4 C5 1.362(6) . ?
C5 C6 1.439(6) . ?
C5 C27 1.501(6) . ?
C6 C7 1.415(6) . ?
C7 C8 1.365(6) . ?
C8 C9 1.419(6) . ?
C9 C10 1.423(6) . ?
C10 C11 1.380(6) . ?
C10 C33 1.493(6) . ?
C11 C12 1.432(6) . ?
C12 C13 1.364(6) . ?
C13 C14 1.426(6) . ?
C14 C15 1.519(6) . ?
C15 C16 1.506(6) . ?
C15 C39 1.546(5) . ?
C16 C17 1.400(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.404(6) . ?
C19 C20 1.429(6) . ?
C20 C21 1.495(6) . ?
C21 C26 1.379(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.388(7) . ?
C23 C24 1.377(7) . ?
C24 C25 1.378(7) . ?
C25 C26 1.380(7) . ?
C27 C32 1.395(6) . ?
C27 C28 1.396(6) . ?
C28 C29 1.391(7) . ?
C29 C30 1.380(7) . ?
C30 C31 1.379(8) . ?
C31 C32 1.391(7) . ?
C33 C34 1.390(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.393(6) . ?
C35 C36 1.385(7) . ?
C36 C37 1.378(6) . ?
C37 C38 1.384(6) . ?
C39 C44 1.368(6) . ?
C39 C40 1.372(6) . ?
C40 C41 1.394(7) . ?
C41 C42 1.360(7) . ?
C42 C43 1.366(7) . ?
C43 C44 1.402(6) . ?
O5 C45 1.428(6) . ?
O5 C48 1.438(6) . ?
C45 C46 1.509(8) . ?
C46 C47 1.522(10) . ?
C47 C48 1.508(9) . ?
O6 C49 1.43(2) . ?
O6 C52 1.450(13) . ?
O6 O6A 1.59(2) . ?
O6A C52 1.19(2) . ?
O6A C49A 1.49(3) . ?
O6A C51 1.92(3) . ?
C49 C49A 1.30(2) . ?
C49 C50 1.62(2) . ?
C49A C50 1.32(2) . ?
C50 O7 1.69(2) . ?
C50 C51 1.81(2) . ?
C51 C52 1.21(2) . ?
C51 O7 1.41(2) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-17T21:06:27+02:00
;
 Replaced the '&G' character sequence with the backslash character ('\')
 in multiple data values. Updated value of the '_chemical_name_common' data
 item.
;
