#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022390.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_7022390
loop_
_publ_author_name
'Mosalkova, Anastasiya P.'
'Voitekhovich, Sergei V.'
'Lyakhov, Alexander S.'
'Ivashkevich, Ludmila S.'
'Lach, Jochen'
'Kersting, Berthold'
'Gaponik, Pavel N.'
'Ivashkevich, Oleg A.'
_publ_section_title
;
 2-tert-Butyl-5-(2-pyridyl)-2H-tetrazole as a chelating ligand in the
 direct synthesis of novel Cu(II) and heterobimetallic Cu(II)/Mn(II)
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2985
_journal_page_last               2997
_journal_paper_doi               10.1039/c2dt32512h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H44 Cu2 Mn N10 O12, 2(C2 H6 O S)'
_chemical_formula_sum            'C36 H56 Cu2 Mn N10 O14 S2'
_chemical_formula_weight         1099.05
_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-97
_cell_angle_alpha                93.7780(10)
_cell_angle_beta                 93.0760(10)
_cell_angle_gamma                98.7330(10)
_cell_formula_units_Z            1
_cell_length_a                   8.34040(10)
_cell_length_b                   8.63110(10)
_cell_length_c                   17.2045(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.75
_cell_volume                     1218.93(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008),
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22630
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+0.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                5303
_reflns_number_total             5592
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt32512h.txt
_cod_data_source_block           5
_cod_original_cell_volume        1218.93(2)
_cod_database_code               7022390
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.912689(18) 0.901557(18) 0.685094(8) 0.01469(5) Uani 1 1 d . . .
Mn1 Mn 1.0000 1.0000 0.5000 0.01202(6) Uani 1 2 d S . .
N1 N 0.98632(14) 0.73102(13) 0.91156(6) 0.0176(2) Uani 1 1 d . . .
N2 N 0.84077(14) 0.76519(13) 0.92736(6) 0.0165(2) Uani 1 1 d . . .
N3 N 0.76724(14) 0.82787(13) 0.87008(6) 0.0186(2) Uani 1 1 d . . .
N4 N 0.86699(14) 0.83461(13) 0.81305(6) 0.0178(2) Uani 1 1 d . . .
C5 C 0.99854(16) 0.77565(14) 0.83906(7) 0.0159(2) Uani 1 1 d . . .
C1 C 0.76803(17) 0.74261(16) 1.00441(7) 0.0196(3) Uani 1 1 d . . .
C2 C 0.8420(2) 0.88306(19) 1.06001(8) 0.0301(3) Uani 1 1 d . . .
H2A H 0.9605 0.8894 1.0643 0.045 Uiso 1 1 calc R . .
H2B H 0.7994 0.8704 1.1116 0.045 Uiso 1 1 calc R . .
H2C H 0.8137 0.9797 1.0399 0.045 Uiso 1 1 calc R . .
C3 C 0.58441(18) 0.73401(18) 0.99109(8) 0.0248(3) Uani 1 1 d . . .
H3A H 0.5598 0.8359 0.9762 0.037 Uiso 1 1 calc R . .
H3B H 0.5323 0.7078 1.0393 0.037 Uiso 1 1 calc R . .
H3C H 0.5432 0.6528 0.9493 0.037 Uiso 1 1 calc R . .
C4 C 0.8090(2) 0.58933(18) 1.03301(8) 0.0265(3) Uani 1 1 d . . .
H4A H 0.7659 0.5025 0.9944 0.040 Uiso 1 1 calc R . .
H4B H 0.7602 0.5707 1.0828 0.040 Uiso 1 1 calc R . .
H4C H 0.9273 0.5961 1.0403 0.040 Uiso 1 1 calc R . .
C6 C 1.13677(15) 0.76494(14) 0.79089(7) 0.0159(2) Uani 1 1 d . . .
N7 N 1.11606(13) 0.80461(12) 0.71672(6) 0.0158(2) Uani 1 1 d . . .
C8 C 1.23802(16) 0.79619(15) 0.66952(8) 0.0188(3) Uani 1 1 d . . .
H8 H 1.2241 0.8226 0.6171 0.023 Uiso 1 1 calc R . .
C9 C 1.38385(16) 0.75035(16) 0.69447(8) 0.0204(3) Uani 1 1 d . . .
H9 H 1.4681 0.7461 0.6597 0.025 Uiso 1 1 calc R . .
C10 C 1.40439(17) 0.71088(16) 0.77082(9) 0.0219(3) Uani 1 1 d . . .
H10 H 1.5031 0.6795 0.7893 0.026 Uiso 1 1 calc R . .
C11 C 1.27856(17) 0.71794(16) 0.81971(8) 0.0202(3) Uani 1 1 d . . .
H11 H 1.2894 0.6910 0.8722 0.024 Uiso 1 1 calc R . .
C12 C 0.53578(16) 1.12536(17) 0.58867(8) 0.0230(3) Uani 1 1 d . . .
H12A H 0.5415 1.1994 0.5477 0.035 Uiso 1 1 calc R . .
H12B H 0.5198 1.1804 0.6386 0.035 Uiso 1 1 calc R . .
H12C H 0.4445 1.0402 0.5755 0.035 Uiso 1 1 calc R . .
C13 C 0.69232(15) 1.05761(15) 0.59502(7) 0.0160(2) Uani 1 1 d . . .
O1 O 0.72398(12) 1.00081(12) 0.65914(6) 0.0236(2) Uani 1 1 d . . .
O2 O 0.77823(11) 1.06167(12) 0.53806(6) 0.0215(2) Uani 1 1 d . . .
C14 C 1.20507(19) 1.33470(17) 0.69199(9) 0.0276(3) Uani 1 1 d . . .
H14A H 1.3081 1.3489 0.6666 0.041 Uiso 1 1 calc R . .
H14B H 1.2267 1.3536 0.7486 0.041 Uiso 1 1 calc R . .
H14C H 1.1368 1.4092 0.6733 0.041 Uiso 1 1 calc R . .
C15 C 1.11850(15) 1.16945(15) 0.67282(7) 0.0168(2) Uani 1 1 d . . .
O3 O 1.13329(11) 1.10095(11) 0.60807(5) 0.01933(19) Uani 1 1 d . . .
O4 O 1.03243(12) 1.10762(11) 0.72492(6) 0.02067(19) Uani 1 1 d . . .
C16 C 0.7707(2) 0.51806(19) 0.52596(10) 0.0355(4) Uani 1 1 d . . .
H16A H 0.7516 0.5346 0.4706 0.053 Uiso 1 1 calc R . .
H16B H 0.6670 0.4796 0.5477 0.053 Uiso 1 1 calc R . .
H16C H 0.8442 0.4404 0.5312 0.053 Uiso 1 1 calc R . .
C17 C 0.84627(17) 0.67116(15) 0.56957(8) 0.0193(3) Uani 1 1 d . . .
O5 O 0.79961(12) 0.70012(12) 0.63758(6) 0.0223(2) Uani 1 1 d . . .
O6 O 0.95167(12) 0.76134(11) 0.53866(6) 0.02061(19) Uani 1 1 d . . .
S1A S 0.38449(5) 0.66929(4) 0.20928(2) 0.02573(11) Uani 0.9789(14) 1 d PDU A 1
S1B S 0.2696(18) 0.6403(18) 0.1596(9) 0.045(4) Uani 0.0211(14) 1 d PDU A 2
O7 O 0.41558(19) 0.55446(14) 0.14506(7) 0.0412(3) Uani 1 1 d DU . .
C18 C 0.3369(4) 0.8373(2) 0.16548(14) 0.0696(9) Uani 1 1 d DU . .
H18A H 0.4341 0.8915 0.1435 0.104 Uiso 0.9789(14) 1 calc PR A 1
H18B H 0.2990 0.9082 0.2049 0.104 Uiso 0.9789(14) 1 calc PR A 1
H18C H 0.2512 0.8054 0.1238 0.104 Uiso 0.9789(14) 1 calc PR A 1
H18D H 0.3882 0.8657 0.1174 0.104 Uiso 0.0211(14) 1 calc PR A 2
H18E H 0.4164 0.8654 0.2101 0.104 Uiso 0.0211(14) 1 calc PR A 2
H18F H 0.2449 0.8941 0.1723 0.104 Uiso 0.0211(14) 1 calc PR A 2
C19 C 0.1904(2) 0.6023(2) 0.24175(12) 0.0421(4) Uani 1 1 d DU . .
H19A H 0.1939 0.5063 0.2688 0.063 Uiso 0.9789(14) 1 calc PR A 1
H19B H 0.1109 0.5799 0.1968 0.063 Uiso 0.9789(14) 1 calc PR A 1
H19C H 0.1586 0.6835 0.2777 0.063 Uiso 0.9789(14) 1 calc PR A 1
H19D H 0.1521 0.4892 0.2417 0.063 Uiso 0.0211(14) 1 calc PR A 2
H19E H 0.0986 0.6597 0.2482 0.063 Uiso 0.0211(14) 1 calc PR A 2
H19F H 0.2725 0.6351 0.2849 0.063 Uiso 0.0211(14) 1 calc PR A 2
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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 O5 90.44(5) . .
O1 Cu1 O4 89.46(4) . .
O5 Cu1 O4 175.58(4) . .
O1 Cu1 N7 177.31(4) . .
O5 Cu1 N7 92.03(4) . .
O4 Cu1 N7 88.16(4) . .
O1 Cu1 N4 101.74(4) . .
O5 Cu1 N4 93.79(4) . .
O4 Cu1 N4 90.56(4) . .
N7 Cu1 N4 77.04(4) . .
O2 Mn1 O2 179.999(1) 2_776 .
O2 Mn1 O3 87.80(4) 2_776 .
O2 Mn1 O3 92.20(4) . .
O2 Mn1 O3 92.20(4) 2_776 2_776
O2 Mn1 O3 87.80(4) . 2_776
O3 Mn1 O3 180.0 . 2_776
O2 Mn1 O6 93.88(4) 2_776 2_776
O2 Mn1 O6 86.12(4) . 2_776
O3 Mn1 O6 85.30(4) . 2_776
O3 Mn1 O6 94.70(4) 2_776 2_776
O2 Mn1 O6 86.12(4) 2_776 .
O2 Mn1 O6 93.88(4) . .
O3 Mn1 O6 94.70(4) . .
O3 Mn1 O6 85.30(4) 2_776 .
O6 Mn1 O6 180.00(5) 2_776 .
N2 N1 C5 101.32(11) . .
N3 N2 N1 114.10(10) . .
N3 N2 C1 122.22(11) . .
N1 N2 C1 123.61(11) . .
N4 N3 N2 105.84(11) . .
N3 N4 C5 106.43(10) . .
N3 N4 Cu1 147.04(9) . .
C5 N4 Cu1 106.52(8) . .
N1 C5 N4 112.30(11) . .
N1 C5 C6 125.82(12) . .
N4 C5 C6 121.88(11) . .
N2 C1 C4 108.00(11) . .
N2 C1 C2 107.35(11) . .
C4 C1 C2 111.54(12) . .
N2 C1 C3 107.62(11) . .
C4 C1 C3 110.54(12) . .
C2 C1 C3 111.60(12) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N7 C6 C11 122.56(12) . .
N7 C6 C5 115.29(11) . .
C11 C6 C5 122.15(12) . .
C8 N7 C6 118.11(11) . .
C8 N7 Cu1 122.61(9) . .
C6 N7 Cu1 118.81(9) . .
N7 C8 C9 122.48(12) . .
N7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C10 C9 C8 118.99(13) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C11 C10 C9 118.89(12) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C6 C11 C10 118.96(12) . .
C6 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C13 O1 125.69(12) . .
O2 C13 C12 118.30(12) . .
O1 C13 C12 116.01(12) . .
C13 O1 Cu1 126.16(9) . .
C13 O2 Mn1 142.11(9) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 O4 123.64(12) . .
O3 C15 C14 119.53(12) . .
O4 C15 C14 116.84(12) . .
C15 O3 Mn1 143.37(9) . .
C15 O4 Cu1 110.61(8) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C17 O5 123.37(12) . .
O6 C17 C16 119.39(13) . .
O5 C17 C16 117.23(12) . .
C17 O5 Cu1 111.24(9) . .
C17 O6 Mn1 141.38(9) . .
O7 S1A C18 107.22(9) . .
O7 S1A C19 107.49(9) . .
C18 S1A C19 97.94(12) . .
O7 S1B C19 112.7(9) . .
O7 S1B C18 108.2(9) . .
C19 S1B C18 106.5(9) . .
S1A O7 S1B 47.9(6) . .
S1B C18 H18A 127.3 . .
S1A C18 H18A 109.5 . .
S1B C18 H18B 121.1 . .
S1A C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
S1B C18 H18C 67.9 . .
S1A C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
S1B C18 H18D 109.5 . .
S1A C18 H18D 118.3 . .
H18B C18 H18D 127.2 . .
H18C C18 H18D 75.2 . .
S1B C18 H18E 109.5 . .
S1A C18 H18E 68.3 . .
H18A C18 H18E 75.2 . .
H18B C18 H18E 68.2 . .
H18C C18 H18E 175.4 . .
H18D C18 H18E 109.5 . .
S1B C18 H18F 109.5 . .
S1A C18 H18F 130.0 . .
H18A C18 H18F 118.2 . .
H18C C18 H18F 68.6 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
S1B C19 H19A 125.7 . .
S1A C19 H19A 109.5 . .
S1B C19 H19B 67.1 . .
S1A C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
S1B C19 H19C 122.9 . .
S1A C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
S1B C19 H19D 109.5 . .
S1A C19 H19D 119.7 . .
H19B C19 H19D 76.1 . .
H19C C19 H19D 125.4 . .
S1B C19 H19E 109.5 . .
S1A C19 H19E 128.9 . .
H19A C19 H19E 119.3 . .
H19B C19 H19E 68.5 . .
H19D C19 H19E 109.5 . .
S1B C19 H19F 109.5 . .
S1A C19 H19F 67.4 . .
H19A C19 H19F 76.2 . .
H19B C19 H19F 174.4 . .
H19C C19 H19F 68.2 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 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 1.9480(10) .
Cu1 O5 1.9526(10) .
Cu1 O4 1.9639(10) .
Cu1 N7 2.0652(11) .
Cu1 N4 2.3486(11) .
Mn1 O2 2.1252(9) 2_776
Mn1 O2 2.1252(9) .
Mn1 O3 2.1731(9) .
Mn1 O3 2.1732(9) 2_776
Mn1 O6 2.1920(9) 2_776
Mn1 O6 2.1920(9) .
N1 N2 1.3297(16) .
N1 C5 1.3340(16) .
N2 N3 1.3214(15) .
N2 C1 1.4993(16) .
N3 N4 1.3186(15) .
N4 C5 1.3453(17) .
C5 C6 1.4660(18) .
C1 C4 1.521(2) .
C1 C2 1.5238(19) .
C1 C3 1.526(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C6 N7 1.3519(16) .
C6 C11 1.3850(19) .
N7 C8 1.3426(17) .
C8 C9 1.3901(19) .
C8 H8 0.9500 .
C9 C10 1.387(2) .
C9 H9 0.9500 .
C10 C11 1.386(2) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.5111(18) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O2 1.2438(16) .
C13 O1 1.2675(16) .
C14 C15 1.5047(19) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 O3 1.2474(16) .
C15 O4 1.2725(16) .
C16 C17 1.5074(19) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O6 1.2483(17) .
C17 O5 1.2739(17) .
S1A O7 1.4949(11) .
S1A C18 1.764(2) .
S1A C19 1.7674(19) .
S1B O7 1.542(15) .
S1B C19 1.624(15) .
S1B C18 1.702(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 H18D 0.9800 .
C18 H18E 0.9800 .
C18 H18F 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19 H19D 0.9800 .
C19 H19E 0.9800 .
C19 H19F 0.9800 .
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
C3 H3B O7 0.98 2.48 3.4176(19) 161. 1_556
C3 H3C O7 0.98 2.41 3.3042(18) 151. 2_666
C8 H8 O6 0.95 2.55 3.1590(17) 123. .
C10 H10 O7 0.95 2.54 3.2926(18) 136. 2_766
C18 H18B O1 0.98 2.45 3.338(2) 151. 2_676
C19 H19A O5 0.98 2.48 3.449(2) 168. 2_666
C19 H19E O4 0.98 2.46 3.375(2) 156. 2_676
C12 H12B S1A 0.98 2.86 3.7750(14) 156. 2_676
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
C5 N1 N2 N3 -0.65(14) .
C5 N1 N2 C1 -177.83(11) .
N1 N2 N3 N4 0.66(14) .
C1 N2 N3 N4 177.89(11) .
N2 N3 N4 C5 -0.36(13) .
N2 N3 N4 Cu1 178.23(12) .
O1 Cu1 N4 N3 6.20(17) .
O5 Cu1 N4 N3 -85.04(16) .
O4 Cu1 N4 N3 95.76(16) .
N7 Cu1 N4 N3 -176.25(17) .
O1 Cu1 N4 C5 -175.22(8) .
O5 Cu1 N4 C5 93.54(8) .
O4 Cu1 N4 C5 -85.66(8) .
N7 Cu1 N4 C5 2.33(8) .
N2 N1 C5 N4 0.40(14) .
N2 N1 C5 C6 -179.86(12) .
N3 N4 C5 N1 -0.03(15) .
Cu1 N4 C5 N1 -179.23(8) .
N3 N4 C5 C6 -179.78(11) .
Cu1 N4 C5 C6 1.02(14) .
N3 N2 C1 C4 143.46(12) .
N1 N2 C1 C4 -39.57(16) .
N3 N2 C1 C2 -96.14(15) .
N1 N2 C1 C2 80.82(15) .
N3 N2 C1 C3 24.11(16) .
N1 N2 C1 C3 -158.93(12) .
N1 C5 C6 N7 174.45(12) .
N4 C5 C6 N7 -5.83(17) .
N1 C5 C6 C11 -5.8(2) .
N4 C5 C6 C11 173.95(12) .
C11 C6 N7 C8 0.65(18) .
C5 C6 N7 C8 -179.57(11) .
C11 C6 N7 Cu1 -171.70(10) .
C5 C6 N7 Cu1 8.09(14) .
O5 Cu1 N7 C8 88.82(10) .
O4 Cu1 N7 C8 -86.76(10) .
N4 Cu1 N7 C8 -177.76(11) .
O5 Cu1 N7 C6 -99.20(9) .
O4 Cu1 N7 C6 85.23(9) .
N4 Cu1 N7 C6 -5.77(9) .
C6 N7 C8 C9 -0.78(19) .
Cu1 N7 C8 C9 171.26(10) .
N7 C8 C9 C10 0.4(2) .
C8 C9 C10 C11 0.2(2) .
N7 C6 C11 C10 -0.1(2) .
C5 C6 C11 C10 -179.87(12) .
C9 C10 C11 C6 -0.3(2) .
O2 C13 O1 Cu1 -1.19(19) .
C12 C13 O1 Cu1 178.72(9) .
O5 Cu1 O1 C13 -85.90(11) .
O4 Cu1 O1 C13 89.68(11) .
N4 Cu1 O1 C13 -179.86(11) .
O1 C13 O2 Mn1 -0.8(2) .
C12 C13 O2 Mn1 179.33(10) .
O3 Mn1 O2 C13 -46.66(15) .
O3 Mn1 O2 C13 133.34(15) 2_776
O6 Mn1 O2 C13 -131.79(15) 2_776
O6 Mn1 O2 C13 48.21(15) .
O4 C15 O3 Mn1 63.7(2) .
C14 C15 O3 Mn1 -115.99(15) .
O2 Mn1 O3 C15 -179.30(15) 2_776
O2 Mn1 O3 C15 0.70(15) .
O6 Mn1 O3 C15 86.62(15) 2_776
O6 Mn1 O3 C15 -93.38(15) .
O3 C15 O4 Cu1 -5.42(16) .
C14 C15 O4 Cu1 174.28(10) .
O1 Cu1 O4 C15 -95.91(9) .
N7 Cu1 O4 C15 85.34(9) .
N4 Cu1 O4 C15 162.36(9) .
O6 C17 O5 Cu1 0.40(17) .
C16 C17 O5 Cu1 179.27(11) .
O1 Cu1 O5 C17 100.93(9) .
N7 Cu1 O5 C17 -80.14(9) .
N4 Cu1 O5 C17 -157.28(9) .
O5 C17 O6 Mn1 -61.3(2) .
C16 C17 O6 Mn1 119.86(15) .
O2 Mn1 O6 C17 -178.30(15) 2_776
O2 Mn1 O6 C17 1.70(15) .
O3 Mn1 O6 C17 94.23(14) .
O3 Mn1 O6 C17 -85.77(14) 2_776
C18 S1A O7 S1B -54.8(7) .
C19 S1A O7 S1B 49.6(7) .
C19 S1B O7 S1A -59.0(7) .
C18 S1B O7 S1A 58.4(7) .
O7 S1B C18 S1A -53.7(6) .
C19 S1B C18 S1A 67.7(7) .
O7 S1A C18 S1B 55.8(8) .
C19 S1A C18 S1B -55.4(8) .
O7 S1B C19 S1A 52.9(7) .
C18 S1B C19 S1A -65.5(7) .
O7 S1A C19 S1B -52.7(8) .
C18 S1A C19 S1B 58.2(8) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159994
