#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006754.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_7006754
loop_
_publ_author_name
'Journaux, Yves'
'Glaser, Thorsten'
'Steinfeld, Gunther'
'Lozan, Vasile'
'Kersting, Berthold'
_publ_section_title
;
 Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II)
 and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1738
_journal_page_last               1748
_journal_paper_doi               10.1039/b513717a
_journal_year                    2006
_chemical_compound_source
;
Crystals were grown by recrystallization from a mixed
acetonitrile/ethanol solvent system
;
_chemical_formula_structural
;
[(LMe)Mn2(OAc)](BPh4)(MeCN)3
;
_chemical_formula_sum            'C70 H96 B Mn2 N9 O2 S2'
_chemical_formula_weight         1280.37
_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
_cell_angle_alpha                113.54(3)
_cell_angle_beta                 110.66(3)
_cell_angle_gamma                94.92(3)
_cell_formula_units_Z            2
_cell_length_a                   14.555(3)
_cell_length_b                   16.707(3)
_cell_length_c                   17.295(3)
_cell_measurement_temperature    210(2)
_cell_volume                     3479.5(19)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31437
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         16227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0326
_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)+(0.0458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                11386
_reflns_number_total             16227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513717a.txt
_cod_data_source_block           2
_cod_original_cell_volume        3479.5(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006754
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
Mn1 Mn 0.225280(17) 0.395986(16) 0.071453(16) 0.02469(6) Uani 1 1 d . . .
Mn2 Mn 0.396975(18) 0.607056(16) 0.196352(17) 0.02536(6) Uani 1 1 d . . .
S1 S 0.19773(3) 0.55586(3) 0.10284(3) 0.02719(9) Uani 1 1 d . . .
S2 S 0.37888(3) 0.46424(3) 0.05136(3) 0.02680(9) Uani 1 1 d . . .
N1 N 0.06313(10) 0.35296(9) 0.07133(9) 0.0293(3) Uani 1 1 d . . .
N2 N 0.11625(10) 0.30832(10) -0.08779(9) 0.0316(3) Uani 1 1 d . . .
N3 N 0.27538(10) 0.26136(9) 0.03425(10) 0.0293(3) Uani 1 1 d . . .
N4 N 0.57781(10) 0.63805(9) 0.24446(10) 0.0321(3) Uani 1 1 d . . .
N5 N 0.42963(11) 0.71730(10) 0.15198(10) 0.0328(3) Uani 1 1 d . . .
N6 N 0.37668(10) 0.73692(9) 0.30744(10) 0.0322(3) Uani 1 1 d . . .
O1 O 0.29034(9) 0.42450(8) 0.21149(8) 0.0378(3) Uani 1 1 d . . .
O2 O 0.41379(10) 0.55247(8) 0.28824(8) 0.0418(3) Uani 1 1 d . . .
C1 C 0.15672(11) 0.57887(11) 0.19272(11) 0.0263(3) Uani 1 1 d . . .
C2 C 0.19745(12) 0.66303(11) 0.27295(11) 0.0279(3) Uani 1 1 d . . .
C3 C 0.16439(12) 0.67972(11) 0.34317(12) 0.0297(4) Uani 1 1 d . . .
H3 H 0.1927 0.7357 0.3961 0.036 Uiso 1 1 calc R . .
C4 C 0.09080(12) 0.61599(11) 0.33701(11) 0.0289(4) Uani 1 1 d . . .
C5 C 0.04884(12) 0.53442(11) 0.25521(11) 0.0298(4) Uani 1 1 d . . .
H5 H -0.0019 0.4909 0.2483 0.036 Uiso 1 1 calc R . .
C6 C 0.07915(11) 0.51497(11) 0.18353(11) 0.0274(3) Uani 1 1 d . . .
C7 C 0.01772(12) 0.43131(11) 0.09276(12) 0.0314(4) Uani 1 1 d . . .
H7A H -0.0473 0.4113 0.0919 0.038 Uiso 1 1 calc R . .
H7B H 0.0041 0.4479 0.0429 0.038 Uiso 1 1 calc R . .
C8 C 0.06738(14) 0.31672(13) 0.13753(14) 0.0407(4) Uani 1 1 d . . .
H8A H 0.0925 0.2638 0.1221 0.061 Uiso 1 1 calc R . .
H8B H 0.0004 0.3010 0.1337 0.061 Uiso 1 1 calc R . .
H8C H 0.1120 0.3618 0.1997 0.061 Uiso 1 1 calc R . .
C9 C -0.00704(13) 0.28383(12) -0.02514(12) 0.0376(4) Uani 1 1 d . . .
H9A H -0.0769 0.2823 -0.0339 0.045 Uiso 1 1 calc R . .
H9B H 0.0028 0.2246 -0.0339 0.045 Uiso 1 1 calc R . .
C10 C 0.01103(13) 0.30404(13) -0.09632(12) 0.0395(4) Uani 1 1 d . . .
H10A H -0.0360 0.2576 -0.1580 0.047 Uiso 1 1 calc R . .
H10B H -0.0032 0.3615 -0.0899 0.047 Uiso 1 1 calc R . .
C11 C 0.13227(16) 0.34940(15) -0.14514(13) 0.0528(5) Uani 1 1 d . . .
H11A H 0.1999 0.3518 -0.1415 0.079 Uiso 1 1 calc R . .
H11B H 0.1238 0.4096 -0.1224 0.079 Uiso 1 1 calc R . .
H11C H 0.0836 0.3135 -0.2087 0.079 Uiso 1 1 calc R . .
C12 C 0.13387(13) 0.21670(12) -0.12012(12) 0.0410(5) Uani 1 1 d . . .
H12A H 0.1775 0.2135 -0.1520 0.049 Uiso 1 1 calc R . .
H12B H 0.0693 0.1723 -0.1647 0.049 Uiso 1 1 calc R . .
C13 C 0.18200(13) 0.19220(12) -0.04257(14) 0.0413(5) Uani 1 1 d . . .
H13A H 0.1332 0.1843 -0.0182 0.050 Uiso 1 1 calc R . .
H13B H 0.1984 0.1349 -0.0677 0.050 Uiso 1 1 calc R . .
C14 C 0.30813(14) 0.23708(13) 0.11143(14) 0.0426(5) Uani 1 1 d . . .
H14A H 0.3698 0.2807 0.1615 0.064 Uiso 1 1 calc R . .
H14B H 0.3199 0.1781 0.0897 0.064 Uiso 1 1 calc R . .
H14C H 0.2559 0.2368 0.1332 0.064 Uiso 1 1 calc R . .
C15 C 0.35614(12) 0.26099(11) 0.00021(12) 0.0302(4) Uani 1 1 d . . .
H15A H 0.3332 0.2757 -0.0512 0.036 Uiso 1 1 calc R . .
H15B H 0.3648 0.2002 -0.0238 0.036 Uiso 1 1 calc R . .
C16 C 0.45811(12) 0.32578(11) 0.07247(11) 0.0275(3) Uani 1 1 d . . .
C17 C 0.47684(12) 0.41819(11) 0.09767(11) 0.0263(3) Uani 1 1 d . . .
C18 C 0.57674(12) 0.47368(11) 0.15783(11) 0.0278(3) Uani 1 1 d . . .
C19 C 0.65239(12) 0.43568(12) 0.19231(11) 0.0311(4) Uani 1 1 d . . .
H19 H 0.7177 0.4733 0.2326 0.037 Uiso 1 1 calc R . .
C20 C 0.63540(12) 0.34433(12) 0.16960(12) 0.0306(4) Uani 1 1 d . . .
C21 C 0.53675(12) 0.29087(11) 0.10858(12) 0.0303(4) Uani 1 1 d . . .
H21 H 0.5226 0.2292 0.0911 0.036 Uiso 1 1 calc R . .
C22 C 0.60612(13) 0.57008(11) 0.17593(12) 0.0322(4) Uani 1 1 d . . .
H22A H 0.6793 0.5883 0.1974 0.039 Uiso 1 1 calc R . .
H22B H 0.5751 0.5720 0.1172 0.039 Uiso 1 1 calc R . .
C23 C 0.63494(14) 0.64419(15) 0.33677(13) 0.0482(5) Uani 1 1 d . . .
H23A H 0.6185 0.6889 0.3820 0.072 Uiso 1 1 calc R . .
H23B H 0.7066 0.6612 0.3538 0.072 Uiso 1 1 calc R . .
H23C H 0.6169 0.5865 0.3347 0.072 Uiso 1 1 calc R . .
C24 C 0.60848(14) 0.72610(13) 0.24642(15) 0.0466(5) Uani 1 1 d . . .
H24A H 0.6762 0.7343 0.2484 0.056 Uiso 1 1 calc R . .
H24B H 0.6111 0.7747 0.3025 0.056 Uiso 1 1 calc R . .
C25 C 0.53598(14) 0.73195(14) 0.16282(16) 0.0453(5) Uani 1 1 d . . .
H25A H 0.5582 0.7912 0.1683 0.054 Uiso 1 1 calc R . .
H25B H 0.5385 0.6871 0.1073 0.054 Uiso 1 1 calc R . .
C26 C 0.36279(18) 0.68801(16) 0.05310(15) 0.0596(6) Uani 1 1 d . . .
H26A H 0.2929 0.6772 0.0437 0.089 Uiso 1 1 calc R . .
H26B H 0.3741 0.6333 0.0146 0.089 Uiso 1 1 calc R . .
H26C H 0.3780 0.7345 0.0368 0.089 Uiso 1 1 calc R . .
C27 C 0.41147(17) 0.80132(13) 0.21039(16) 0.0495(5) Uani 1 1 d . . .
H27A H 0.3410 0.8005 0.1797 0.059 Uiso 1 1 calc R . .
H27B H 0.4539 0.8525 0.2149 0.059 Uiso 1 1 calc R . .
C28 C 0.43282(16) 0.81517(12) 0.30718(15) 0.0489(5) Uani 1 1 d . . .
H28A H 0.5053 0.8252 0.3414 0.059 Uiso 1 1 calc R . .
H28B H 0.4139 0.8690 0.3390 0.059 Uiso 1 1 calc R . .
C29 C 0.41873(15) 0.74727(14) 0.40303(12) 0.0468(5) Uani 1 1 d . . .
H29A H 0.4893 0.7478 0.4226 0.070 Uiso 1 1 calc R . .
H29B H 0.3820 0.6976 0.4044 0.070 Uiso 1 1 calc R . .
H29C H 0.4122 0.8031 0.4443 0.070 Uiso 1 1 calc R . .
C30 C 0.26836(13) 0.73992(11) 0.28063(13) 0.0330(4) Uani 1 1 d . . .
H30A H 0.2430 0.7408 0.2211 0.040 Uiso 1 1 calc R . .
H30B H 0.2660 0.7963 0.3262 0.040 Uiso 1 1 calc R . .
C31 C 0.05201(13) 0.63169(12) 0.41219(12) 0.0325(4) Uani 1 1 d . . .
C32 C 0.10702(15) 0.72474(13) 0.49678(12) 0.0433(5) Uani 1 1 d . . .
H32A H 0.0965 0.7711 0.4776 0.065 Uiso 1 1 calc R . .
H32B H 0.1786 0.7295 0.5237 0.065 Uiso 1 1 calc R . .
H32C H 0.0805 0.7320 0.5421 0.065 Uiso 1 1 calc R . .
C33 C -0.06214(14) 0.62637(15) 0.37192(14) 0.0493(5) Uani 1 1 d . . .
H33A H -0.0726 0.6715 0.3510 0.074 Uiso 1 1 calc R . .
H33B H -0.0863 0.6368 0.4192 0.074 Uiso 1 1 calc R . .
H33C H -0.0988 0.5675 0.3204 0.074 Uiso 1 1 calc R . .
C34 C 0.06735(18) 0.55833(14) 0.44332(15) 0.0540(6) Uani 1 1 d . . .
H34A H 0.0419 0.5673 0.4896 0.081 Uiso 1 1 calc R . .
H34B H 0.1386 0.5616 0.4692 0.081 Uiso 1 1 calc R . .
H34C H 0.0312 0.4999 0.3907 0.081 Uiso 1 1 calc R . .
C35 C 0.72317(13) 0.30700(12) 0.20818(13) 0.0361(4) Uani 1 1 d . . .
C36 C 0.80684(14) 0.32590(15) 0.17859(15) 0.0471(5) Uani 1 1 d . . .
H36A H 0.7812 0.2934 0.1120 0.071 Uiso 1 1 calc R . .
H36B H 0.8641 0.3065 0.2067 0.071 Uiso 1 1 calc R . .
H36C H 0.8277 0.3896 0.1985 0.071 Uiso 1 1 calc R . .
C37 C 0.68974(15) 0.20529(14) 0.17425(17) 0.0579(6) Uani 1 1 d . . .
H37A H 0.6678 0.1739 0.1080 0.087 Uiso 1 1 calc R . .
H37B H 0.6345 0.1921 0.1891 0.087 Uiso 1 1 calc R . .
H37C H 0.7459 0.1859 0.2042 0.087 Uiso 1 1 calc R . .
C38 C 0.76803(16) 0.35533(16) 0.31487(14) 0.0548(6) Uani 1 1 d . . .
H38A H 0.7164 0.3446 0.3347 0.082 Uiso 1 1 calc R . .
H38B H 0.7922 0.4192 0.3372 0.082 Uiso 1 1 calc R . .
H38C H 0.8236 0.3324 0.3395 0.082 Uiso 1 1 calc R . .
C39 C 0.36055(15) 0.48653(13) 0.28364(12) 0.0413(5) Uani 1 1 d . . .
C40 C 0.3818(3) 0.4808(2) 0.37303(16) 0.1106(14) Uani 1 1 d . . .
H40A H 0.3912 0.5394 0.4216 0.166 Uiso 1 1 calc R . .
H40B H 0.4424 0.4609 0.3902 0.166 Uiso 1 1 calc R . .
H40C H 0.3254 0.4386 0.3642 0.166 Uiso 1 1 calc R . .
B B 0.25376(15) 0.08837(13) 0.29486(14) 0.0304(4) Uani 1 1 d . . .
C101 C 0.20609(12) 0.02229(11) 0.18193(12) 0.0305(4) Uani 1 1 d . . .
C102 C 0.22378(14) -0.06302(12) 0.14683(12) 0.0378(4) Uani 1 1 d . . .
H102 H 0.2558 -0.0847 0.1884 0.045 Uiso 1 1 calc R . .
C103 C 0.19584(16) -0.11695(13) 0.05279(14) 0.0460(5) Uani 1 1 d . . .
H103 H 0.2103 -0.1729 0.0329 0.055 Uiso 1 1 calc R . .
C104 C 0.14705(15) -0.08836(14) -0.01127(13) 0.0472(5) Uani 1 1 d . . .
H104 H 0.1275 -0.1248 -0.0744 0.057 Uiso 1 1 calc R . .
C105 C 0.12764(14) -0.00471(14) 0.01981(13) 0.0449(5) Uani 1 1 d . . .
H105 H 0.0948 0.0159 -0.0225 0.054 Uiso 1 1 calc R . .
C106 C 0.15712(13) 0.04913(13) 0.11462(12) 0.0372(4) Uani 1 1 d . . .
H106 H 0.1436 0.1055 0.1340 0.045 Uiso 1 1 calc R . .
C201 C 0.24089(13) 0.03161(11) 0.35062(12) 0.0306(4) Uani 1 1 d . . .
C202 C 0.15591(13) -0.04012(12) 0.31361(13) 0.0358(4) Uani 1 1 d . . .
H202 H 0.1085 -0.0603 0.2526 0.043 Uiso 1 1 calc R . .
C203 C 0.13894(15) -0.08266(13) 0.36370(13) 0.0419(5) Uani 1 1 d . . .
H203 H 0.0807 -0.1297 0.3363 0.050 Uiso 1 1 calc R . .
C204 C 0.20794(16) -0.05551(13) 0.45370(14) 0.0450(5) Uani 1 1 d . . .
H204 H 0.1974 -0.0842 0.4873 0.054 Uiso 1 1 calc R . .
C205 C 0.29301(16) 0.01499(14) 0.49306(14) 0.0492(5) Uani 1 1 d . . .
H205 H 0.3402 0.0345 0.5540 0.059 Uiso 1 1 calc R . .
C206 C 0.30855(15) 0.05688(13) 0.44249(13) 0.0413(4) Uani 1 1 d . . .
H206 H 0.3668 0.1042 0.4708 0.050 Uiso 1 1 calc R . .
C301 C 0.37393(13) 0.12950(12) 0.32197(11) 0.0331(4) Uani 1 1 d . . .
C302 C 0.40736(15) 0.20673(13) 0.31600(13) 0.0440(5) Uani 1 1 d . . .
H302 H 0.3611 0.2392 0.3014 0.053 Uiso 1 1 calc R . .
C303 C 0.50683(17) 0.23700(16) 0.33102(16) 0.0599(6) Uani 1 1 d . . .
H303 H 0.5262 0.2893 0.3272 0.072 Uiso 1 1 calc R . .
C304 C 0.57672(16) 0.19001(19) 0.35152(16) 0.0653(7) Uani 1 1 d . . .
H304 H 0.6435 0.2102 0.3618 0.078 Uiso 1 1 calc R . .
C305 C 0.54697(16) 0.11296(18) 0.35673(15) 0.0572(6) Uani 1 1 d . . .
H305 H 0.5936 0.0804 0.3701 0.069 Uiso 1 1 calc R . .
C306 C 0.44794(14) 0.08353(14) 0.34217(13) 0.0433(5) Uani 1 1 d . . .
H306 H 0.4296 0.0309 0.3459 0.052 Uiso 1 1 calc R . .
C401 C 0.19486(14) 0.16795(12) 0.32347(12) 0.0358(4) Uani 1 1 d . . .
C402 C 0.08944(15) 0.15108(14) 0.27803(14) 0.0449(5) Uani 1 1 d . . .
H402 H 0.0525 0.0943 0.2281 0.054 Uiso 1 1 calc R . .
C403 C 0.03743(19) 0.21549(17) 0.30431(17) 0.0595(6) Uani 1 1 d . . .
H403 H -0.0329 0.2012 0.2721 0.071 Uiso 1 1 calc R . .
C404 C 0.0891(2) 0.30001(18) 0.37747(18) 0.0658(7) Uani 1 1 d . . .
H404 H 0.0545 0.3435 0.3944 0.079 Uiso 1 1 calc R . .
C405 C 0.1927(2) 0.31943(16) 0.42545(17) 0.0646(7) Uani 1 1 d . . .
H405 H 0.2285 0.3761 0.4759 0.077 Uiso 1 1 calc R . .
C406 C 0.24448(17) 0.25417(13) 0.39863(14) 0.0482(5) Uani 1 1 d . . .
H406 H 0.3146 0.2688 0.4321 0.058 Uiso 1 1 calc R . .
N7 N 0.5262(2) -0.07790(19) 0.0997(2) 0.1162(10) Uani 1 1 d . . .
C41 C 0.4788(2) -0.02706(17) 0.09827(17) 0.0644(6) Uani 1 1 d . . .
C42 C 0.41855(17) 0.03510(15) 0.09613(18) 0.0606(6) Uani 1 1 d . . .
H42A H 0.3967 0.0354 0.0370 0.091 Uiso 1 1 calc R . .
H42B H 0.4581 0.0947 0.1449 0.091 Uiso 1 1 calc R . .
H42C H 0.3601 0.0173 0.1050 0.091 Uiso 1 1 calc R . .
N8 N -0.1167(2) 0.8550(2) 0.36340(19) 0.1024(9) Uani 1 1 d . . .
C43 C -0.10155(19) 0.86306(18) 0.43443(19) 0.0637(6) Uani 1 1 d . . .
C44 C -0.0834(2) 0.8725(2) 0.52524(19) 0.0856(9) Uani 1 1 d . . .
H44A H -0.0229 0.9204 0.5710 0.128 Uiso 1 1 calc R . .
H44B H -0.0746 0.8168 0.5269 0.128 Uiso 1 1 calc R . .
H44C H -0.1404 0.8867 0.5385 0.128 Uiso 1 1 calc R . .
N9 N 0.1686(5) -0.0260(4) -0.1924(5) 0.272(3) Uani 1 1 d . . .
C45 C 0.1990(4) -0.0174(3) -0.2436(3) 0.1207(13) Uani 1 1 d . . .
C46 C 0.2504(3) 0.0038(4) -0.2913(3) 0.163(2) Uani 1 1 d . . .
H46A H 0.2024 -0.0124 -0.3534 0.245 Uiso 1 1 calc R . .
H46B H 0.3009 -0.0294 -0.2938 0.245 Uiso 1 1 calc R . .
H46C H 0.2828 0.0675 -0.2591 0.245 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
O1 Mn1 N3 88.79(6) . . ?
O1 Mn1 N2 155.22(5) . . ?
N3 Mn1 N2 77.48(6) . . ?
O1 Mn1 N1 86.75(6) . . ?
N3 Mn1 N1 102.69(5) . . ?
N2 Mn1 N1 76.50(6) . . ?
O1 Mn1 S1 95.47(5) . . ?
N3 Mn1 S1 168.15(4) . . ?
N2 Mn1 S1 102.14(5) . . ?
N1 Mn1 S1 88.62(5) . . ?
O1 Mn1 S2 102.63(5) . . ?
N3 Mn1 S2 87.87(4) . . ?
N2 Mn1 S2 97.42(5) . . ?
N1 Mn1 S2 166.13(4) . . ?
S1 Mn1 S2 80.41(3) . . ?
O2 Mn2 N5 155.82(5) . . ?
O2 Mn2 N6 87.04(5) . . ?
N5 Mn2 N6 77.63(5) . . ?
O2 Mn2 N4 88.67(6) . . ?
N5 Mn2 N4 77.12(6) . . ?
N6 Mn2 N4 103.64(7) . . ?
O2 Mn2 S2 99.38(4) . . ?
N5 Mn2 S2 99.48(4) . . ?
N6 Mn2 S2 167.19(4) . . ?
N4 Mn2 S2 87.67(6) . . ?
O2 Mn2 S1 100.40(5) . . ?
N5 Mn2 S1 97.55(5) . . ?
N6 Mn2 S1 87.56(6) . . ?
N4 Mn2 S1 166.02(4) . . ?
S2 Mn2 S1 80.41(5) . . ?
C1 S1 Mn1 100.66(6) . . ?
C1 S1 Mn2 102.01(6) . . ?
Mn1 S1 Mn2 82.67(4) . . ?
C17 S2 Mn2 103.30(6) . . ?
C17 S2 Mn1 103.87(6) . . ?
Mn2 S2 Mn1 83.20(4) . . ?
C8 N1 C9 109.83(14) . . ?
C8 N1 C7 108.50(13) . . ?
C9 N1 C7 106.18(13) . . ?
C8 N1 Mn1 114.02(10) . . ?
C9 N1 Mn1 107.50(10) . . ?
C7 N1 Mn1 110.53(10) . . ?
C10 N2 C11 108.11(15) . . ?
C10 N2 C12 111.23(14) . . ?
C11 N2 C12 109.63(15) . . ?
C10 N2 Mn1 106.76(10) . . ?
C11 N2 Mn1 112.36(11) . . ?
C12 N2 Mn1 108.75(11) . . ?
C13 N3 C14 108.37(14) . . ?
C13 N3 C15 108.56(14) . . ?
C14 N3 C15 109.32(13) . . ?
C13 N3 Mn1 103.68(10) . . ?
C14 N3 Mn1 113.48(11) . . ?
C15 N3 Mn1 113.11(10) . . ?
C23 N4 C24 109.61(15) . . ?
C23 N4 C22 108.64(14) . . ?
C24 N4 C22 106.90(14) . . ?
C23 N4 Mn2 113.66(12) . . ?
C24 N4 Mn2 105.55(11) . . ?
C22 N4 Mn2 112.21(10) . . ?
C27 N5 C25 111.36(15) . . ?
C27 N5 C26 108.92(16) . . ?
C25 N5 C26 107.54(16) . . ?
C27 N5 Mn2 108.89(10) . . ?
C25 N5 Mn2 108.82(11) . . ?
C26 N5 Mn2 111.31(12) . . ?
C29 N6 C28 108.67(15) . . ?
C29 N6 C30 108.11(14) . . ?
C28 N6 C30 107.76(15) . . ?
C29 N6 Mn2 114.44(12) . . ?
C28 N6 Mn2 105.00(10) . . ?
C30 N6 Mn2 112.58(11) . . ?
C39 O1 Mn1 134.40(12) . . ?
C39 O2 Mn2 132.65(12) . . ?
C6 C1 C2 118.27(15) . . ?
C6 C1 S1 120.77(13) . . ?
C2 C1 S1 120.89(12) . . ?
C3 C2 C1 120.02(15) . . ?
C3 C2 C30 118.56(15) . . ?
C1 C2 C30 121.08(15) . . ?
C4 C3 C2 122.46(16) . . ?
C3 C4 C5 116.36(15) . . ?
C3 C4 C31 124.15(15) . . ?
C5 C4 C31 119.47(15) . . ?
C6 C5 C4 123.13(15) . . ?
C5 C6 C1 119.64(15) . . ?
C5 C6 C7 118.37(15) . . ?
C1 C6 C7 121.43(15) . . ?
N1 C7 C6 117.11(14) . . ?
N1 C9 C10 111.56(14) . . ?
N2 C10 C9 113.02(15) . . ?
N2 C12 C13 113.72(15) . . ?
N3 C13 C12 112.86(15) . . ?
N3 C15 C16 114.82(13) . . ?
C21 C16 C17 120.00(15) . . ?
C21 C16 C15 118.60(15) . . ?
C17 C16 C15 121.19(15) . . ?
C16 C17 C18 118.51(15) . . ?
C16 C17 S2 121.03(12) . . ?
C18 C17 S2 120.41(13) . . ?
C19 C18 C17 119.27(15) . . ?
C19 C18 C22 118.91(15) . . ?
C17 C18 C22 121.37(15) . . ?
C18 C19 C20 123.34(15) . . ?
C21 C20 C19 116.16(15) . . ?
C21 C20 C35 123.49(16) . . ?
C19 C20 C35 120.31(15) . . ?
C20 C21 C16 122.70(16) . . ?
N4 C22 C18 116.60(14) . . ?
N4 C24 C25 112.13(15) . . ?
N5 C25 C24 113.24(16) . . ?
N5 C27 C28 114.33(16) . . ?
N6 C28 C27 112.60(16) . . ?
N6 C30 C2 115.79(14) . . ?
C34 C31 C32 109.24(16) . . ?
C34 C31 C4 109.30(15) . . ?
C32 C31 C4 112.00(14) . . ?
C34 C31 C33 108.94(17) . . ?
C32 C31 C33 107.85(16) . . ?
C4 C31 C33 109.45(14) . . ?
C37 C35 C20 112.51(15) . . ?
C37 C35 C36 108.63(17) . . ?
C20 C35 C36 109.47(15) . . ?
C37 C35 C38 108.70(17) . . ?
C20 C35 C38 109.12(16) . . ?
C36 C35 C38 108.33(16) . . ?
O2 C39 O1 125.91(17) . . ?
O2 C39 C40 117.58(18) . . ?
O1 C39 C40 116.50(18) . . ?
C201 B C101 111.49(14) . . ?
C201 B C301 112.31(14) . . ?
C101 B C301 103.21(14) . . ?
C201 B C401 104.38(14) . . ?
C101 B C401 112.92(14) . . ?
C301 B C401 112.79(15) . . ?
C102 C101 C106 114.67(16) . . ?
C102 C101 B 120.63(15) . . ?
C106 C101 B 124.25(16) . . ?
C103 C102 C101 122.98(18) . . ?
C104 C103 C102 120.53(19) . . ?
C103 C104 C105 118.75(18) . . ?
C104 C105 C106 120.06(19) . . ?
C105 C106 C101 123.00(18) . . ?
C202 C201 C206 114.49(16) . . ?
C202 C201 B 122.43(15) . . ?
C206 C201 B 122.76(15) . . ?
C203 C202 C201 123.03(17) . . ?
C204 C203 C202 120.24(18) . . ?
C203 C204 C205 118.73(18) . . ?
C204 C205 C206 120.33(19) . . ?
C205 C206 C201 123.17(18) . . ?
C302 C301 C306 114.88(17) . . ?
C302 C301 B 122.60(16) . . ?
C306 C301 B 122.12(16) . . ?
C303 C302 C301 122.7(2) . . ?
C304 C303 C302 120.2(2) . . ?
C305 C304 C303 119.2(2) . . ?
C304 C305 C306 120.2(2) . . ?
C305 C306 C301 122.8(2) . . ?
C402 C401 C406 115.07(18) . . ?
C402 C401 B 121.70(17) . . ?
C406 C401 B 123.04(17) . . ?
C403 C402 C401 122.8(2) . . ?
C404 C403 C402 120.4(2) . . ?
C403 C404 C405 119.0(2) . . ?
C404 C405 C406 120.2(2) . . ?
C401 C406 C405 122.5(2) . . ?
N7 C41 C42 179.1(3) . . ?
N8 C43 C44 179.2(4) . . ?
N9 C45 C46 170.1(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 O1 2.0909(14) . ?
Mn1 N3 2.3369(15) . ?
Mn1 N2 2.3545(19) . ?
Mn1 N1 2.4065(14) . ?
Mn1 S1 2.6017(7) . ?
Mn1 S2 2.6166(8) . ?
Mn2 O2 2.0829(13) . ?
Mn2 N5 2.3331(15) . ?
Mn2 N6 2.3804(16) . ?
Mn2 N4 2.4010(16) . ?
Mn2 S2 2.5880(13) . ?
Mn2 S1 2.6301(12) . ?
S1 C1 1.7713(17) . ?
S2 C17 1.7723(17) . ?
N1 C8 1.480(2) . ?
N1 C9 1.489(2) . ?
N1 C7 1.490(2) . ?
N2 C10 1.478(2) . ?
N2 C11 1.480(2) . ?
N2 C12 1.485(2) . ?
N3 C13 1.476(2) . ?
N3 C14 1.480(2) . ?
N3 C15 1.488(2) . ?
N4 C23 1.473(2) . ?
N4 C24 1.484(2) . ?
N4 C22 1.488(2) . ?
N5 C27 1.476(2) . ?
N5 C25 1.478(2) . ?
N5 C26 1.479(2) . ?
N6 C29 1.476(2) . ?
N6 C28 1.484(2) . ?
N6 C30 1.490(2) . ?
O1 C39 1.249(2) . ?
O2 C39 1.249(2) . ?
C1 C6 1.404(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.396(2) . ?
C2 C30 1.508(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.393(2) . ?
C4 C31 1.533(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.503(2) . ?
C9 C10 1.498(3) . ?
C12 C13 1.510(3) . ?
C15 C16 1.507(2) . ?
C16 C21 1.393(2) . ?
C16 C17 1.398(2) . ?
C17 C18 1.410(2) . ?
C18 C19 1.389(2) . ?
C18 C22 1.503(2) . ?
C19 C20 1.390(2) . ?
C20 C21 1.390(2) . ?
C20 C35 1.528(2) . ?
C24 C25 1.506(3) . ?
C27 C28 1.504(3) . ?
C31 C34 1.527(3) . ?
C31 C32 1.530(3) . ?
C31 C33 1.537(3) . ?
C35 C37 1.526(3) . ?
C35 C36 1.532(3) . ?
C35 C38 1.534(3) . ?
C39 C40 1.510(3) . ?
B C201 1.641(3) . ?
B C101 1.645(3) . ?
B C301 1.646(3) . ?
B C401 1.648(3) . ?
C101 C102 1.396(2) . ?
C101 C106 1.397(2) . ?
C102 C103 1.386(3) . ?
C103 C104 1.373(3) . ?
C104 C105 1.377(3) . ?
C105 C106 1.393(3) . ?
C201 C202 1.396(2) . ?
C201 C206 1.401(2) . ?
C202 C203 1.389(3) . ?
C203 C204 1.375(3) . ?
C204 C205 1.378(3) . ?
C205 C206 1.381(3) . ?
C301 C302 1.395(3) . ?
C301 C306 1.401(3) . ?
C302 C303 1.387(3) . ?
C303 C304 1.372(3) . ?
C304 C305 1.370(3) . ?
C305 C306 1.381(3) . ?
C401 C402 1.396(3) . ?
C401 C406 1.396(3) . ?
C402 C403 1.389(3) . ?
C403 C404 1.371(4) . ?
C404 C405 1.373(4) . ?
C405 C406 1.399(3) . ?
N7 C41 1.142(3) . ?
C41 C42 1.419(3) . ?
N8 C43 1.117(3) . ?
C43 C44 1.436(4) . ?
N9 C45 1.170(5) . ?
C45 C46 1.410(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347321
