#------------------------------------------------------------------------------
#$Date: 2025-12-06 01:02:27 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304064 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719985.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_7719985
loop_
_publ_author_name
'Pilichos, Evangelos'
'Mayans, Julia'
'Escuer, Albert'
_publ_section_title
;
 Probing the need of a very low axial zero field splitting in MnII systems
 with slow relaxation of the magnetization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02349A
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C28 H24 Mn N6 S2), C H4 O'
_chemical_formula_sum            'C57 H52 Mn2 N12 O S4'
_chemical_formula_weight         1159.22
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.416(2)
_cell_angle_beta                 82.774(2)
_cell_angle_gamma                75.071(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5398(4)
_cell_length_b                   10.3318(6)
_cell_length_c                   15.7479(9)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.39
_cell_volume                     1331.24(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74622
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         2.041
_diffrn_source                   microfous
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         16202
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0958P)²+1.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                13310
_reflns_number_total             16202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02349a2.cif
_cod_data_source_block           mo_I06AAB20_0m_a
_cod_database_code               7719985
_shelx_shelxl_version_number     2018/3
_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'
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
Mn1_1 Mn 0.37342(8) 0.51863(7) 0.72995(5) 0.02324(19) Uani 1 1 d . . . . .
S1_1 S 0.6325(3) 0.14160(17) 0.91641(13) 0.0389(4) Uani 1 1 d . . . . .
S2_1 S 0.1949(2) 0.82018(18) 0.48556(12) 0.0353(4) Uani 1 1 d . . . . .
N4_1 N 0.6232(7) 0.5672(6) 0.7070(4) 0.0280(11) Uani 1 1 d . . . . .
N5_1 N 0.1236(6) 0.5305(5) 0.7912(3) 0.0233(9) Uani 1 1 d . . . . .
N6_1 N 0.4943(8) 0.3434(6) 0.8022(4) 0.0320(12) Uani 1 1 d . . . . .
N7_1 N 0.3240(7) 0.6492(6) 0.6182(4) 0.0293(12) Uani 1 1 d . . . . .
N12_1 N 0.3179(7) 0.3584(5) 0.6519(4) 0.0252(11) Uani 1 1 d . . . . .
C1_1 C 0.5341(9) 0.7965(7) 0.7573(5) 0.0315(14) Uani 1 1 d . . . . .
C2_1 C 0.5601(10) 0.9253(8) 0.7537(5) 0.0371(16) Uani 1 1 d . . . . .
H2_1 H 0.485505 0.993183 0.786817 0.045 Uiso 1 1 calc R U . . .
C3_1 C 0.6928(11) 0.9572(8) 0.7026(5) 0.0413(18) Uani 1 1 d . . . . .
H3_1 H 0.706043 1.045880 0.700473 0.050 Uiso 1 1 calc R U . . .
C4_1 C 0.7858(9) 0.7273(8) 0.6577(4) 0.0320(15) Uani 1 1 d . . . . .
C5_1 C 0.8737(9) 0.4976(8) 0.6137(5) 0.0344(15) Uani 1 1 d . . . . .
H5_1 H 0.949724 0.427936 0.582650 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.7350(9) 0.4740(8) 0.6623(5) 0.0335(15) Uani 1 1 d . . . . .
H6_1 H 0.719366 0.386070 0.663704 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.3936(8) 0.7821(6) 0.8163(4) 0.0301(13) Uani 1 1 d . . . . .
H7_1 H 0.348338 0.852276 0.855251 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.0483(7) 0.6560(5) 0.8367(4) 0.0273(10) Uani 1 1 d . . . . .
H9_1 H 0.020995 0.728525 0.791862 0.033 Uiso 1 1 calc R U . . .
C10_1 C -0.1094(7) 0.6593(6) 0.8953(4) 0.0306(11) Uani 1 1 d . . . . .
H10A_1 H -0.192390 0.643739 0.861293 0.037 Uiso 1 1 calc R U . . .
H10B_1 H -0.088755 0.586534 0.939584 0.037 Uiso 1 1 calc R U . . .
C11_1 C -0.1746(8) 0.7938(6) 0.9386(4) 0.0381(13) Uani 1 1 d . . . . .
H11A_1 H -0.276407 0.793574 0.976335 0.046 Uiso 1 1 calc R U . . .
H11B_1 H -0.199788 0.866614 0.894669 0.046 Uiso 1 1 calc R U . . .
C12_1 C -0.0472(9) 0.8182(7) 0.9913(4) 0.0396(15) Uani 1 1 d . . . . .
H12A_1 H -0.026241 0.747428 1.036819 0.048 Uiso 1 1 calc R U . . .
H12B_1 H -0.089743 0.905600 1.019150 0.048 Uiso 1 1 calc R U . . .
C13_1 C 0.1140(10) 0.8180(7) 0.9344(5) 0.0366(15) Uani 1 1 d . . . . .
H13A_1 H 0.095776 0.895899 0.893663 0.044 Uiso 1 1 calc R U . . .
H13B_1 H 0.196680 0.827190 0.970848 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.1787(7) 0.6890(6) 0.8844(4) 0.0280(10) Uani 1 1 d . . . . .
H14_1 H 0.210482 0.614252 0.927285 0.034 Uiso 1 1 calc R U . . .
C15_1 C 0.5528(7) 0.2566(6) 0.8484(4) 0.0231(12) Uani 1 1 d . . . . .
C16_1 C 0.2714(7) 0.7209(6) 0.5625(4) 0.0217(11) Uani 1 1 d . . . . .
C17_1 C 0.0510(8) 0.4352(6) 0.7999(4) 0.0270(12) Uani 1 1 d . . . . .
H17_1 H -0.047100 0.449563 0.837875 0.032 Uiso 1 1 calc R U . . .
C18_1 C 0.1045(7) 0.3051(6) 0.7569(4) 0.0249(12) Uani 1 1 d . . . . .
C19_1 C 0.0141(9) 0.2140(7) 0.7867(5) 0.0298(13) Uani 1 1 d . . . . .
H19_1 H -0.066854 0.237490 0.834195 0.036 Uiso 1 1 calc R U . . .
C20_1 C 0.1501(9) 0.0565(7) 0.6797(5) 0.0324(14) Uani 1 1 d . . . . .
H20_1 H 0.166471 -0.027609 0.654200 0.039 Uiso 1 1 calc R U . . .
C21_1 C 0.2416(8) 0.1477(7) 0.6455(4) 0.0271(12) Uani 1 1 d . . . . .
C22_1 C 0.4162(8) 0.3266(7) 0.5813(4) 0.0279(12) Uani 1 1 d . . . . .
H22_1 H 0.477286 0.388091 0.558304 0.033 Uiso 1 1 calc R U . . .
Mn1_2 Mn 0.70430(8) 0.47767(7) 0.27945(5) 0.0235(2) Uani 1 1 d . . . . .
S1_2 S 0.8764(2) 0.17760(16) 0.52666(11) 0.0317(4) Uani 1 1 d . . . . .
N4_2 N 0.7527(7) 0.3580(6) 0.3974(4) 0.0296(11) Uani 1 1 d . . . . .
C1_2 C 0.4343(10) 0.2988(8) 0.3029(5) 0.0368(17) Uani 1 1 d . . . . .
C2_2 C 0.2925(11) 0.2704(10) 0.3457(6) 0.045(2) Uani 1 1 d . . . . .
C3_2 C 0.2677(13) 0.1394(12) 0.3508(7) 0.059(3) Uani 1 1 d . . . . .
H3_2 H 0.172916 0.121773 0.382732 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.3825(13) 0.0389(11) 0.3092(8) 0.059(3) Uani 1 1 d . . . . .
H4_2 H 0.368925 -0.049819 0.312615 0.070 Uiso 1 1 calc R U . . .
C5_2 C 0.5178(12) 0.0668(9) 0.2623(7) 0.051(2) Uani 1 1 d . . . . .
H5_2 H 0.591532 -0.003122 0.230353 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.5525(10) 0.1905(8) 0.2590(5) 0.0370(17) Uani 1 1 d . . . . .
C8_2 C 0.3457(9) 0.5203(9) 0.3402(5) 0.0347(15) Uani 1 1 d . . . . .
H8_2 H 0.363249 0.607689 0.337583 0.042 Uiso 1 1 calc R U . . .
C9_2 C 0.7078(9) 0.1955(7) 0.2105(5) 0.0367(15) Uani 1 1 d . . . . .
H9_2 H 0.760951 0.120047 0.176924 0.044 Uiso 1 1 calc R U . . .
C11_2 C 0.9496(7) 0.2647(6) 0.1622(4) 0.0303(11) Uani 1 1 d . . . . .
H11_2 H 1.027585 0.232766 0.205910 0.036 Uiso 1 1 calc R U . . .
C12_2 C 1.1597(12) 0.1527(8) 0.0447(6) 0.056(2) Uani 1 1 d . . . . .
H12A_2 H 1.243107 0.118951 0.084563 0.067 Uiso 1 1 calc R U . . .
H12B_2 H 1.180386 0.088223 -0.001830 0.067 Uiso 1 1 calc R U . . .
C13_2 C 1.1757(11) 0.2864(8) 0.0072(5) 0.0545(19) Uani 1 1 d . . . . .
H13A_2 H 1.097262 0.318308 -0.035408 0.065 Uiso 1 1 calc R U . . .
H13B_2 H 1.287193 0.277786 -0.022274 0.065 Uiso 1 1 calc R U . . .
C14_2 C 1.1420(8) 0.3872(7) 0.0783(5) 0.0402(14) Uani 1 1 d . . . . .
H14A_2 H 1.224203 0.357173 0.119172 0.048 Uiso 1 1 calc R U . . .
H14B_2 H 1.151986 0.475421 0.053191 0.048 Uiso 1 1 calc R U . . .
C15_2 C 0.9717(7) 0.4016(6) 0.1258(4) 0.0307(11) Uani 1 1 d . . . . .
H15_2 H 0.891868 0.433973 0.082991 0.037 Uiso 1 1 calc R U . . .
C17_2 C 1.0011(8) 0.5901(6) 0.1964(4) 0.0289(13) Uani 1 1 d . . . . .
H17_2 H 1.093641 0.582919 0.154951 0.035 Uiso 1 1 calc R U . . .
C18_2 C 0.8440(8) 0.7327(6) 0.3252(4) 0.0243(12) Uani 1 1 d . . . . .
C19_2 C 0.8292(8) 0.8522(6) 0.3702(5) 0.0277(13) Uani 1 1 d . . . . .
C20_2 C 0.9296(9) 0.9409(7) 0.3398(5) 0.0311(14) Uani 1 1 d . . . . .
H20_2 H 0.918810 1.020278 0.369781 0.037 Uiso 1 1 calc R U . . .
C21_2 C 1.0364(9) 0.9151(7) 0.2713(5) 0.0327(15) Uani 1 1 d . . . . .
H21_2 H 1.100116 0.976358 0.251780 0.039 Uiso 1 1 calc R U . . .
C22_2 C 1.0570(9) 0.7940(8) 0.2259(5) 0.0321(14) Uani 1 1 d . . . . .
H22_2 H 1.136893 0.775413 0.177579 0.039 Uiso 1 1 calc R U . . .
C23_2 C 0.8010(7) 0.2825(6) 0.4513(4) 0.0207(11) Uani 1 1 d . . . . .
C25_2 C 0.6502(9) 0.6729(7) 0.4250(4) 0.0298(13) Uani 1 1 d . . . . .
H25_2 H 0.586530 0.611526 0.444506 0.036 Uiso 1 1 calc R U . . .
C26_2 C 0.6304(8) 0.7868(7) 0.4731(5) 0.0316(14) Uani 1 1 d . . . . .
H26_2 H 0.556128 0.801391 0.523853 0.038 Uiso 1 1 calc R U . . .
C27_2 C 0.7192(8) 0.8756(7) 0.4456(5) 0.0305(13) Uani 1 1 d . . . . .
H27_2 H 0.707396 0.953647 0.477115 0.037 Uiso 1 1 calc R U . . .
S1_3 S 0.4264(3) 0.8536(3) 0.09713(18) 0.0620(7) Uani 1 1 d . . . . .
N1_3 N 0.5708(9) 0.6430(8) 0.2012(6) 0.058(2) Uani 1 1 d . . . . .
C1_3 C 0.5164(6) 0.7426(5) 0.1620(3) 0.0123(9) Uani 1 1 d . . . . .
C3_4 C 0.2239(8) 0.2708(6) 0.6847(4) 0.0241(12) Uani 1 1 d . . . . .
C4_4 C 0.4376(8) 0.2083(7) 0.5374(5) 0.0310(14) Uani 1 1 d . . . . .
H4_4 H 0.510108 0.191295 0.486057 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.3509(9) 0.1169(7) 0.5703(5) 0.0318(14) Uani 1 1 d . . . . .
H5_4 H 0.364719 0.034821 0.542802 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.0358(9) 0.0912(7) 0.7510(5) 0.0306(13) Uani 1 1 d . . . . .
H6_4 H -0.026515 0.031013 0.774844 0.037 Uiso 1 1 calc R U . . .
C7_4 C 0.8976(9) 0.6249(8) 0.6120(5) 0.0366(16) Uani 1 1 d . . . . .
H7_4 H 0.991301 0.643155 0.579246 0.044 Uiso 1 1 calc R U . . .
C8_4 C 0.8010(10) 0.8613(8) 0.6569(5) 0.0382(17) Uani 1 1 d . . . . .
H8_4 H 0.890809 0.883762 0.622758 0.046 Uiso 1 1 calc R U . . .
N1_4 N 0.3238(7) 0.6849(5) 0.8217(3) 0.0280(10) Uani 1 1 d . . . . .
C11_4 C 0.1729(11) 0.3784(11) 0.3888(6) 0.051(2) Uani 1 1 d . . . . .
H11_4 H 0.076160 0.362263 0.419293 0.061 Uiso 1 1 calc R U . . .
C9_4 C 0.6462(9) 0.6954(7) 0.7070(5) 0.0292(13) Uani 1 1 d . . . . .
N2_4 N 0.7534(7) 0.6449(5) 0.3531(4) 0.0263(11) Uani 1 1 d . . . . .
N3_4 N 0.9260(6) 0.4973(5) 0.1966(3) 0.0255(10) Uani 1 1 d . . . . .
N4_4 N 0.7815(7) 0.2898(6) 0.2076(4) 0.0305(11) Uani 1 1 d . . . . .
N5_4 N 0.4606(7) 0.4241(6) 0.3012(4) 0.0314(13) Uani 1 1 d . . . . .
C10_4 C 0.1984(9) 0.5022(10) 0.3858(5) 0.0436(19) Uani 1 1 d . . . . .
H10_4 H 0.120402 0.574659 0.413322 0.052 Uiso 1 1 calc R U . . .
C12_4 C 0.9918(10) 0.1611(7) 0.0922(5) 0.0399(16) Uani 1 1 d . . . . .
H12A_4 H 0.988088 0.072112 0.118425 0.048 Uiso 1 1 calc R U . . .
H12B_4 H 0.909417 0.185513 0.051161 0.048 Uiso 1 1 calc R U . . .
O1_4 O 0.7338(6) 0.4059(5) 0.9671(4) 0.0479(12) Uani 1 1 d . . . . .
H1WO_4 H 0.718922 0.330085 0.960392 0.057 Uiso 1 1 calc R U . . .
C13_4 C 0.9635(9) 0.7040(7) 0.2508(4) 0.0271(13) Uani 1 1 d . . . . .
C1_4 C 0.5822(10) 0.4975(9) 0.9896(7) 0.059(2) Uani 1 1 d . . . . .
H1A_4 H 0.600492 0.580332 1.008701 0.089 Uiso 1 1 calc R U . . .
H1B_4 H 0.519776 0.458101 1.036021 0.089 Uiso 1 1 calc R U . . .
H1C_4 H 0.520942 0.517653 0.939724 0.089 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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N7_1 Mn1_1 N6_1 156.7(2) . . ?
N7_1 Mn1_1 N5_1 100.8(2) . . ?
N6_1 Mn1_1 N5_1 97.0(2) . . ?
N7_1 Mn1_1 N1_4 95.1(2) . . ?
N6_1 Mn1_1 N1_4 103.9(2) . . ?
N5_1 Mn1_1 N1_4 75.59(19) . . ?
N7_1 Mn1_1 N4_1 83.5(2) . . ?
N6_1 Mn1_1 N4_1 85.9(2) . . ?
N5_1 Mn1_1 N4_1 157.2(2) . . ?
N1_4 Mn1_1 N4_1 81.7(2) . . ?
N7_1 Mn1_1 N12_1 85.5(2) . . ?
N6_1 Mn1_1 N12_1 82.1(2) . . ?
N5_1 Mn1_1 N12_1 82.28(19) . . ?
N1_4 Mn1_1 N12_1 157.6(2) . . ?
N4_1 Mn1_1 N12_1 120.5(2) . . ?
C6_1 N4_1 C9_4 118.6(6) . . ?
C6_1 N4_1 Mn1_1 112.5(4) . . ?
C9_4 N4_1 Mn1_1 124.4(5) . . ?
C17_1 N5_1 C9_1 119.2(5) . . ?
C17_1 N5_1 Mn1_1 126.5(4) . . ?
C9_1 N5_1 Mn1_1 113.6(3) . . ?
C15_1 N6_1 Mn1_1 173.1(5) . . ?
C16_1 N7_1 Mn1_1 169.1(5) . . ?
C22_1 N12_1 C3_4 118.0(6) . . ?
C22_1 N12_1 Mn1_1 115.0(4) . . ?
C3_4 N12_1 Mn1_1 124.4(4) . . ?
C2_1 C1_1 C9_4 118.6(7) . . ?
C2_1 C1_1 C7_1 113.9(7) . . ?
C9_4 C1_1 C7_1 127.5(6) . . ?
C1_1 C2_1 C3_1 122.1(8) . . ?
C8_4 C3_1 C2_1 119.5(7) . . ?
C7_4 C4_1 C8_4 123.6(7) . . ?
C7_4 C4_1 C9_4 117.9(7) . . ?
C8_4 C4_1 C9_4 118.5(8) . . ?
C7_4 C5_1 C6_1 118.3(8) . . ?
N4_1 C6_1 C5_1 124.0(7) . . ?
N1_4 C7_1 C1_1 127.2(7) . . ?
N5_1 C9_1 C10_1 116.2(5) . . ?
N5_1 C9_1 C14_1 107.9(4) . . ?
C10_1 C9_1 C14_1 112.1(5) . . ?
C11_1 C10_1 C9_1 111.1(5) . . ?
C10_1 C11_1 C12_1 109.6(5) . . ?
C11_1 C12_1 C13_1 111.1(6) . . ?
C14_1 C13_1 C12_1 111.7(6) . . ?
N1_4 C14_1 C13_1 115.7(5) . . ?
N1_4 C14_1 C9_1 107.4(4) . . ?
C13_1 C14_1 C9_1 112.6(5) . . ?
N6_1 C15_1 S1_1 177.1(6) . . ?
N7_1 C16_1 S2_1 178.9(6) . . ?
N5_1 C17_1 C18_1 126.7(6) . . ?
C19_1 C18_1 C3_4 118.2(6) . . ?
C19_1 C18_1 C17_1 114.2(6) . . ?
C3_4 C18_1 C17_1 127.2(6) . . ?
C6_4 C19_1 C18_1 123.5(7) . . ?
C6_4 C20_1 C21_1 119.3(7) . . ?
C5_4 C21_1 C20_1 119.8(6) . . ?
C5_4 C21_1 C3_4 119.1(6) . . ?
C20_1 C21_1 C3_4 121.1(7) . . ?
N12_1 C22_1 C4_4 124.7(6) . . ?
N4_2 Mn1_2 N1_3 155.2(3) . . ?
N4_2 Mn1_2 N3_4 114.1(2) . . ?
N1_3 Mn1_2 N3_4 86.4(3) . . ?
N4_2 Mn1_2 N4_4 88.7(2) . . ?
N1_3 Mn1_2 N4_4 110.8(3) . . ?
N3_4 Mn1_2 N4_4 76.0(2) . . ?
N4_2 Mn1_2 N5_4 84.2(2) . . ?
N1_3 Mn1_2 N5_4 83.0(2) . . ?
N3_4 Mn1_2 N5_4 151.6(2) . . ?
N4_4 Mn1_2 N5_4 83.3(2) . . ?
N4_2 Mn1_2 N2_4 84.2(2) . . ?
N1_3 Mn1_2 N2_4 84.5(3) . . ?
N3_4 Mn1_2 N2_4 83.46(19) . . ?
N4_4 Mn1_2 N2_4 153.2(2) . . ?
N5_4 Mn1_2 N2_4 121.4(2) . . ?
C23_2 N4_2 Mn1_2 168.4(6) . . ?
N5_4 C1_2 C2_2 121.9(9) . . ?
N5_4 C1_2 C6_2 120.6(7) . . ?
C2_2 C1_2 C6_2 117.4(7) . . ?
C1_2 C2_2 C3_2 122.2(10) . . ?
C1_2 C2_2 C11_4 117.7(8) . . ?
C3_2 C2_2 C11_4 120.0(9) . . ?
C4_2 C3_2 C2_2 118.9(9) . . ?
C3_2 C4_2 C5_2 119.7(9) . . ?
C4_2 C5_2 C6_2 123.8(11) . . ?
C5_2 C6_2 C1_2 117.8(8) . . ?
C5_2 C6_2 C9_2 114.8(8) . . ?
C1_2 C6_2 C9_2 127.4(7) . . ?
N5_4 C8_2 C10_4 124.6(8) . . ?
N4_4 C9_2 C6_2 127.8(8) . . ?
N4_4 C11_2 C12_4 116.0(6) . . ?
N4_4 C11_2 C15_2 106.5(5) . . ?
C12_4 C11_2 C15_2 111.0(5) . . ?
C13_2 C12_2 C12_4 111.8(7) . . ?
C12_2 C13_2 C14_2 109.7(7) . . ?
C15_2 C14_2 C13_2 111.0(6) . . ?
N3_4 C15_2 C14_2 115.6(5) . . ?
N3_4 C15_2 C11_2 108.0(4) . . ?
C14_2 C15_2 C11_2 110.8(5) . . ?
N3_4 C17_2 C13_4 128.6(6) . . ?
N2_4 C18_2 C19_2 121.3(6) . . ?
N2_4 C18_2 C13_4 120.2(6) . . ?
C19_2 C18_2 C13_4 118.4(6) . . ?
C27_2 C19_2 C20_2 122.2(7) . . ?
C27_2 C19_2 C18_2 118.1(6) . . ?
C20_2 C19_2 C18_2 119.6(7) . . ?
C21_2 C20_2 C19_2 121.6(7) . . ?
C20_2 C21_2 C22_2 120.1(6) . . ?
C13_4 C22_2 C21_2 121.8(7) . . ?
N4_2 C23_2 S1_2 177.6(6) . . ?
N2_4 C25_2 C26_2 124.1(6) . . ?
C27_2 C26_2 C25_2 118.6(7) . . ?
C26_2 C27_2 C19_2 120.0(7) . . ?
C1_3 N1_3 Mn1_2 169.5(6) . . ?
N1_3 C1_3 S1_3 166.4(6) . . ?
N12_1 C3_4 C21_1 120.7(6) . . ?
N12_1 C3_4 C18_1 120.7(6) . . ?
C21_1 C3_4 C18_1 118.6(6) . . ?
C5_4 C4_4 C22_1 118.5(7) . . ?
C4_4 C5_4 C21_1 118.9(7) . . ?
C19_1 C6_4 C20_1 119.3(6) . . ?
C5_1 C7_4 C4_1 120.8(7) . . ?
C3_1 C8_4 C4_1 122.3(7) . . ?
C7_1 N1_4 C14_1 119.7(6) . . ?
C7_1 N1_4 Mn1_1 126.2(5) . . ?
C14_1 N1_4 Mn1_1 113.3(4) . . ?
C10_4 C11_4 C2_2 120.1(8) . . ?
N4_1 C9_4 C1_1 120.6(6) . . ?
N4_1 C9_4 C4_1 120.4(7) . . ?
C1_1 C9_4 C4_1 119.0(6) . . ?
C25_2 N2_4 C18_2 117.9(6) . . ?
C25_2 N2_4 Mn1_2 112.1(4) . . ?
C18_2 N2_4 Mn1_2 128.4(5) . . ?
C17_2 N3_4 C15_2 118.8(5) . . ?
C17_2 N3_4 Mn1_2 127.6(4) . . ?
C15_2 N3_4 Mn1_2 112.8(4) . . ?
C9_2 N4_4 C11_2 117.9(6) . . ?
C9_2 N4_4 Mn1_2 127.5(6) . . ?
C11_2 N4_4 Mn1_2 114.0(4) . . ?
C8_2 N5_4 C1_2 118.0(7) . . ?
C8_2 N5_4 Mn1_2 111.6(5) . . ?
C1_2 N5_4 Mn1_2 127.2(5) . . ?
C11_4 C10_4 C8_2 117.6(9) . . ?
C12_2 C12_4 C11_2 111.6(7) . . ?
C22_2 C13_4 C17_2 113.3(6) . . ?
C22_2 C13_4 C18_2 118.4(7) . . ?
C17_2 C13_4 C18_2 128.2(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
Mn1_1 N7_1 2.166(5) . ?
Mn1_1 N6_1 2.171(6) . ?
Mn1_1 N5_1 2.204(5) . ?
Mn1_1 N1_4 2.235(6) . ?
Mn1_1 N4_1 2.295(6) . ?
Mn1_1 N12_1 2.298(6) . ?
S1_1 C15_1 1.622(6) . ?
S2_1 C16_1 1.626(6) . ?
N4_1 C6_1 1.333(10) . ?
N4_1 C9_4 1.388(9) . ?
N5_1 C17_1 1.284(8) . ?
N5_1 C9_1 1.476(7) . ?
N6_1 C15_1 1.167(8) . ?
N7_1 C16_1 1.169(8) . ?
N12_1 C22_1 1.310(9) . ?
N12_1 C3_4 1.394(8) . ?
C1_1 C2_1 1.401(10) . ?
C1_1 C9_4 1.426(11) . ?
C1_1 C7_1 1.456(11) . ?
C2_1 C3_1 1.403(12) . ?
C3_1 C8_4 1.343(12) . ?
C4_1 C7_4 1.397(12) . ?
C4_1 C8_4 1.423(10) . ?
C4_1 C9_4 1.439(10) . ?
C5_1 C7_4 1.380(11) . ?
C5_1 C6_1 1.395(10) . ?
C7_1 N1_4 1.287(8) . ?
C9_1 C10_1 1.528(8) . ?
C9_1 C14_1 1.535(8) . ?
C10_1 C11_1 1.526(8) . ?
C11_1 C12_1 1.526(10) . ?
C12_1 C13_1 1.545(11) . ?
C13_1 C14_1 1.531(9) . ?
C14_1 N1_4 1.478(8) . ?
C17_1 C18_1 1.481(9) . ?
C18_1 C19_1 1.390(9) . ?
C18_1 C3_4 1.425(9) . ?
C19_1 C6_4 1.379(10) . ?
C20_1 C6_4 1.392(11) . ?
C20_1 C21_1 1.413(10) . ?
C21_1 C5_4 1.411(10) . ?
C21_1 C3_4 1.413(9) . ?
C22_1 C4_4 1.402(10) . ?
Mn1_2 N4_2 2.189(6) . ?
Mn1_2 N1_3 2.196(7) . ?
Mn1_2 N3_4 2.207(5) . ?
Mn1_2 N4_4 2.216(6) . ?
Mn1_2 N5_4 2.268(6) . ?
Mn1_2 N2_4 2.292(6) . ?
S1_2 C23_2 1.633(6) . ?
N4_2 C23_2 1.158(8) . ?
C1_2 N5_4 1.368(10) . ?
C1_2 C2_2 1.400(11) . ?
C1_2 C6_2 1.446(13) . ?
C2_2 C3_2 1.419(14) . ?
C2_2 C11_4 1.443(15) . ?
C3_2 C4_2 1.367(17) . ?
C4_2 C5_2 1.376(14) . ?
C5_2 C6_2 1.381(11) . ?
C6_2 C9_2 1.456(12) . ?
C8_2 N5_4 1.323(11) . ?
C8_2 C10_4 1.418(11) . ?
C9_2 N4_4 1.284(9) . ?
C11_2 N4_4 1.488(8) . ?
C11_2 C12_4 1.529(9) . ?
C11_2 C15_2 1.542(8) . ?
C12_2 C13_2 1.500(12) . ?
C12_2 C12_4 1.516(13) . ?
C13_2 C14_2 1.526(10) . ?
C14_2 C15_2 1.525(8) . ?
C15_2 N3_4 1.484(8) . ?
C17_2 N3_4 1.283(8) . ?
C17_2 C13_4 1.443(10) . ?
C18_2 N2_4 1.356(8) . ?
C18_2 C19_2 1.433(10) . ?
C18_2 C13_4 1.446(9) . ?
C19_2 C27_2 1.410(10) . ?
C19_2 C20_2 1.432(10) . ?
C20_2 C21_2 1.315(11) . ?
C21_2 C22_2 1.440(11) . ?
C22_2 C13_4 1.383(9) . ?
C25_2 N2_4 1.342(9) . ?
C25_2 C26_2 1.402(11) . ?
C26_2 C27_2 1.352(11) . ?
S1_3 C1_3 1.596(5) . ?
N1_3 C1_3 1.184(8) . ?
C4_4 C5_4 1.382(11) . ?
C11_4 C10_4 1.349(14) . ?
O1_4 C1_4 1.412(9) . ?
