#------------------------------------------------------------------------------
#$Date: 2024-05-17 05:01:38 +0300 (Fri, 17 May 2024) $
#$Revision: 291899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312504
loop_
_publ_author_name
'Fajardo, Daniel A.'
'Arteaga, Danny'
'Ellena, Javier'
'Santiago, Pedro H. O.'
'D'Vries, Richard F'
'Lenis, Luis Alberto'
_publ_section_title
;
 Synthesis, characterization and structural analysis of complexes from
 2,2':6',2''-terpyridine derivatives with transition metals.
;
_journal_coeditor_code           ZO3044
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004224
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Mn (C21 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C42 H30 Mn N6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C42 H30 Cl2 Mn N6 O8'
_chemical_formula_weight         872.56
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine)manganese(II) bis(perchlorate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.8780(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.51026(18)
_cell_length_b                   12.5149(2)
_cell_length_c                   31.2962(6)
_cell_measurement_reflns_used    38088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0670
_cell_measurement_theta_min      2.6180
_cell_volume                     3698.07(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg et al., 2006) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b) and
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and
OLEX2 (Dolomanov et al., 2009)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            63288
_diffrn_reflns_theta_full        30.4405
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+2.5012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                8250
_reflns_number_total             9547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3044sup1.cif
_cod_data_source_block           MnPhTPY
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312504
_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.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.55217(2) 0.66511(2) 0.61483(2) 0.01214(6) Uani d 1 . .
Cl Cl2 0.03899(4) 0.78696(3) 0.51551(2) 0.01592(7) Uani d 1 . .
Cl Cl1 0.76703(4) 0.90467(3) 0.74675(2) 0.02234(8) Uani d 1 . .
O O8 0.03068(13) 0.67290(8) 0.50689(4) 0.0236(2) Uani d 1 . .
O O7 -0.02540(12) 0.80943(9) 0.55382(3) 0.0241(2) Uani d 1 . .
O O5 0.18577(11) 0.81940(9) 0.52167(3) 0.0213(2) Uani d 1 . .
N N5 0.60249(12) 0.63127(9) 0.68354(3) 0.0132(2) Uani d 1 . .
O O6 -0.03368(13) 0.84378(9) 0.47935(4) 0.0276(3) Uani d 1 . .
N N6 0.36831(12) 0.72376(9) 0.64782(4) 0.0139(2) Uani d 1 . .
N N2 0.48224(12) 0.67389(9) 0.54501(4) 0.0123(2) Uani d 1 . .
N N4 0.77714(12) 0.60523(9) 0.62545(4) 0.0138(2) Uani d 1 . .
N N1 0.43169(12) 0.51278(9) 0.59496(4) 0.0141(2) Uani d 1 . .
N N3 0.63622(12) 0.81781(9) 0.59029(4) 0.0137(2) Uani d 1 . .
O O1 0.65906(16) 0.85930(12) 0.71679(4) 0.0420(4) Uani d 1 . .
C C10 0.51562(14) 0.75998(10) 0.52251(4) 0.0123(2) Uani d 1 . .
C C11 0.60971(14) 0.83862(10) 0.54766(4) 0.0129(2) Uani d 1 . .
C C7 0.33460(14) 0.60963(11) 0.48354(4) 0.0142(2) Uani d 1 . .
H H7 0.273413 0.555629 0.470614 0.017 Uiso calc 1 . .
C C9 0.46060(14) 0.77417(11) 0.47975(4) 0.0139(2) Uani d 1 . .
H H9 0.487664 0.834390 0.464158 0.017 Uiso calc 1 . .
C C27 0.50548(15) 0.65035(11) 0.71035(4) 0.0150(3) Uani d 1 . .
O O3 0.7117(8) 0.9230(7) 0.78654(16) 0.0558(17) Uani d 0.63(3) A 1
C C32 0.83040(15) 0.58016(10) 0.66632(4) 0.0134(2) Uani d 1 . .
C C37 0.69504(15) 0.56670(11) 0.81747(4) 0.0140(2) Uani d 1 . .
C C5 0.36273(14) 0.50937(10) 0.55456(4) 0.0130(2) Uani d 1 . .
C C39 0.85716(15) 0.58695(11) 0.88276(4) 0.0165(3) Uani d 1 . .
H H39 0.946484 0.609258 0.896764 0.020 Uiso calc 1 . .
C C29 0.66243(15) 0.58427(11) 0.77054(4) 0.0144(3) Uani d 1 . .
C C38 0.82713(15) 0.59734(11) 0.83840(4) 0.0159(3) Uani d 1 . .
H H38 0.896841 0.625481 0.822166 0.019 Uiso calc 1 . .
C C28 0.53130(15) 0.62540(12) 0.75376(4) 0.0175(3) Uani d 1 . .
H H28 0.459662 0.636353 0.772015 0.021 Uiso calc 1 . .
C C31 0.72924(14) 0.59099(10) 0.69895(4) 0.0128(2) Uani d 1 . .
C C22 0.25461(15) 0.77547(11) 0.62823(4) 0.0160(3) Uani d 1 . .
H H22 0.249169 0.788010 0.598135 0.019 Uiso calc 1 . .
C C30 0.76353(15) 0.56662(11) 0.74226(4) 0.0149(3) Uani d 1 . .
H H30 0.854065 0.538437 0.752509 0.018 Uiso calc 1 . .
C C16 0.29350(15) 0.71704(10) 0.41567(4) 0.0141(2) Uani d 1 . .
C C33 0.97100(15) 0.55131(11) 0.67687(5) 0.0174(3) Uani d 1 . .
H H33 1.006288 0.534072 0.705735 0.021 Uiso calc 1 . .
C C26 0.37499(15) 0.70548(11) 0.69054(4) 0.0156(3) Uani d 1 . .
C C1 0.40786(15) 0.43499(11) 0.62260(4) 0.0170(3) Uani d 1 . .
H H1 0.456432 0.437461 0.650936 0.020 Uiso calc 1 . .
C C15 0.71934(15) 0.88546(11) 0.61525(4) 0.0170(3) Uani d 1 . .
H H15 0.737822 0.870942 0.645190 0.020 Uiso calc 1 . .
C C23 0.14478(15) 0.81139(11) 0.64994(5) 0.0177(3) Uani d 1 . .
H H23 0.065895 0.847533 0.634981 0.021 Uiso calc 1 . .
C C40 0.75682(16) 0.54398(11) 0.90670(4) 0.0170(3) Uani d 1 . .
H H40 0.777778 0.535894 0.936980 0.020 Uiso calc 1 . .
C C6 0.39392(14) 0.59966(10) 0.52607(4) 0.0127(2) Uani d 1 . .
C C12 0.66710(15) 0.92730(11) 0.52940(4) 0.0162(3) Uani d 1 . .
H H12 0.647298 0.940444 0.499385 0.019 Uiso calc 1 . .
C C42 0.59376(15) 0.52416(11) 0.84167(4) 0.0162(3) Uani d 1 . .
H H42 0.503634 0.503029 0.827872 0.019 Uiso calc 1 . .
C C36 0.86477(16) 0.60294(11) 0.59492(4) 0.0166(3) Uani d 1 . .
H H36 0.828109 0.621775 0.566335 0.020 Uiso calc 1 . .
C C35 1.00601(16) 0.57446(11) 0.60306(5) 0.0183(3) Uani d 1 . .
H H35 1.064774 0.573173 0.580567 0.022 Uiso calc 1 . .
C C8 0.36532(14) 0.69952(11) 0.45980(4) 0.0136(2) Uani d 1 . .
C C14 0.77917(16) 0.97545(11) 0.59913(5) 0.0186(3) Uani d 1 . .
H H14 0.836793 1.022020 0.617733 0.022 Uiso calc 1 . .
C C24 0.15228(16) 0.79362(12) 0.69374(5) 0.0213(3) Uani d 1 . .
H H24 0.079328 0.818195 0.709534 0.026 Uiso calc 1 . .
C C34 1.05955(16) 0.54793(12) 0.64472(5) 0.0193(3) Uani d 1 . .
H H34 1.155959 0.527595 0.651278 0.023 Uiso calc 1 . .
C C17 0.15410(16) 0.68177(11) 0.40447(4) 0.0167(3) Uani d 1 . .
H H17 0.105846 0.645968 0.425177 0.020 Uiso calc 1 . .
O O2 0.8790(7) 0.8296(7) 0.7535(3) 0.068(2) Uani d 0.63(3) A 1
C C18 0.08613(16) 0.69891(12) 0.36322(5) 0.0185(3) Uani d 1 . .
H H18 -0.007989 0.674014 0.355797 0.022 Uiso calc 1 . .
C C41 0.62557(16) 0.51291(12) 0.88606(4) 0.0179(3) Uani d 1 . .
H H41 0.556852 0.483697 0.902399 0.021 Uiso calc 1 . .
C C21 0.36073(16) 0.77218(12) 0.38509(4) 0.0196(3) Uani d 1 . .
H H21 0.454548 0.797856 0.392359 0.023 Uiso calc 1 . .
C C25 0.26879(16) 0.73902(13) 0.71425(5) 0.0217(3) Uani d 1 . .
H H25 0.275578 0.724815 0.744243 0.026 Uiso calc 1 . .
C C4 0.26772(15) 0.42783(11) 0.54152(4) 0.0170(3) Uani d 1 . .
H H4 0.219498 0.427119 0.513126 0.020 Uiso calc 1 . .
C C13 0.75362(16) 0.99655(11) 0.55536(5) 0.0187(3) Uani d 1 . .
H H13 0.794524 1.057186 0.543389 0.022 Uiso calc 1 . .
C C19 0.15471(17) 0.75212(13) 0.33278(5) 0.0217(3) Uani d 1 . .
H H19 0.108514 0.762657 0.304466 0.026 Uiso calc 1 . .
C C2 0.31509(16) 0.35074(11) 0.61163(5) 0.0188(3) Uani d 1 . .
H H2 0.300879 0.296708 0.632004 0.023 Uiso calc 1 . .
O O4 0.8043(11) 1.0058(4) 0.7301(3) 0.0469(14) Uani d 0.63(3) A 1
C C20 0.29110(18) 0.78976(14) 0.34403(5) 0.0248(3) Uani d 1 . .
H H20 0.337486 0.827917 0.323519 0.030 Uiso calc 1 . .
C C3 0.24407(16) 0.34735(11) 0.57048(5) 0.0188(3) Uani d 1 . .
H H3 0.179972 0.290843 0.562074 0.023 Uiso calc 1 . .
O O3A 0.7150(9) 0.9475(18) 0.7823(4) 0.071(4) Uani d 0.37(3) A 2
O O2A 0.8771(11) 0.8339(10) 0.7614(4) 0.060(3) Uani d 0.37(3) A 2
O O4A 0.852(2) 0.9827(19) 0.7260(5) 0.064(4) Uani d 0.37(3) 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1392
-1 0 0 0.1467
0 1 -2 0.0219
0 -1 2 0.0036
0 -10 -35 0.0530
0 10 35 0.0530
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Mn1 N2 . . 170.51(4) ?
N5 Mn1 N3 . . 117.17(4) ?
N2 Mn1 N3 . . 72.32(4) ?
N5 Mn1 N4 . . 72.45(4) ?
N2 Mn1 N4 . . 109.30(4) ?
N3 Mn1 N4 . . 87.87(4) ?
N5 Mn1 N6 . . 72.76(4) ?
N2 Mn1 N6 . . 106.16(4) ?
N3 Mn1 N6 . . 101.95(4) ?
N4 Mn1 N6 . . 144.53(4) ?
N5 Mn1 N1 . . 98.65(4) ?
N2 Mn1 N1 . . 71.87(4) ?
N3 Mn1 N1 . . 144.10(4) ?
N4 Mn1 N1 . . 101.55(4) ?
N6 Mn1 N1 . . 90.29(4) ?
O7 Cl2 O6 . . 110.25(7) ?
O7 Cl2 O5 . . 109.58(7) ?
O6 Cl2 O5 . . 109.33(7) ?
O7 Cl2 O8 . . 109.14(7) ?
O6 Cl2 O8 . . 109.18(7) ?
O5 Cl2 O8 . . 109.34(7) ?
O3A Cl1 O2A . . 107.8(7) ?
O3A Cl1 O1 . . 112.7(5) ?
O2A Cl1 O1 . . 114.5(5) ?
O2 Cl1 O1 . . 107.6(4) ?
O2 Cl1 O3 . . 109.0(4) ?
O1 Cl1 O3 . . 109.1(3) ?
O2 Cl1 O4 . . 115.2(5) ?
O1 Cl1 O4 . . 107.7(3) ?
O3 Cl1 O4 . . 108.0(4) ?
O3A Cl1 O4A . . 111.6(8) ?
O2A Cl1 O4A . . 97.9(10) ?
O1 Cl1 O4A . . 111.4(5) ?
C27 N5 C31 . . 119.85(11) ?
C27 N5 Mn1 . . 119.65(9) ?
C31 N5 Mn1 . . 120.50(9) ?
C22 N6 C26 . . 118.25(12) ?
C22 N6 Mn1 . . 124.96(9) ?
C26 N6 Mn1 . . 116.79(9) ?
C6 N2 C10 . . 119.83(11) ?
C6 N2 Mn1 . . 120.06(9) ?
C10 N2 Mn1 . . 119.70(9) ?
C36 N4 C32 . . 118.27(12) ?
C36 N4 Mn1 . . 124.18(9) ?
C32 N4 Mn1 . . 117.22(9) ?
C1 N1 C5 . . 118.68(12) ?
C1 N1 Mn1 . . 123.48(9) ?
C5 N1 Mn1 . . 117.01(9) ?
C15 N3 C11 . . 118.64(12) ?
C15 N3 Mn1 . . 123.18(9) ?
C11 N3 Mn1 . . 118.02(9) ?
N2 C10 C9 . . 121.43(12) ?
N2 C10 C11 . . 114.62(11) ?
C9 C10 C11 . . 123.91(12) ?
N3 C11 C12 . . 121.56(12) ?
N3 C11 C10 . . 115.03(11) ?
C12 C11 C10 . . 123.42(12) ?
C6 C7 C8 . . 119.68(12) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C10 C9 C8 . . 119.67(12) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
N5 C27 C28 . . 121.24(13) ?
N5 C27 C26 . . 115.07(12) ?
C28 C27 C26 . . 123.59(13) ?
N4 C32 C33 . . 121.75(12) ?
N4 C32 C31 . . 115.25(12) ?
C33 C32 C31 . . 122.93(12) ?
C38 C37 C42 . . 119.23(12) ?
C38 C37 C29 . . 119.57(12) ?
C42 C37 C29 . . 121.15(12) ?
N1 C5 C4 . . 121.48(12) ?
N1 C5 C6 . . 115.21(12) ?
C4 C5 C6 . . 123.30(12) ?
C38 C39 C40 . . 120.17(13) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C28 C29 C30 . . 118.14(12) ?
C28 C29 C37 . . 120.05(12) ?
C30 C29 C37 . . 121.70(12) ?
C39 C38 C37 . . 120.52(13) ?
C39 C38 H38 . . 119.7 ?
C37 C38 H38 . . 119.7 ?
C27 C28 C29 . . 119.88(13) ?
C27 C28 H28 . . 120.1 ?
C29 C28 H28 . . 120.1 ?
N5 C31 C30 . . 121.94(12) ?
N5 C31 C32 . . 114.42(11) ?
C30 C31 C32 . . 123.57(12) ?
N6 C22 C23 . . 122.99(13) ?
N6 C22 H22 . . 118.5 ?
C23 C22 H22 . . 118.5 ?
C31 C30 C29 . . 118.90(12) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
C21 C16 C17 . . 118.78(13) ?
C21 C16 C8 . . 120.96(13) ?
C17 C16 C8 . . 120.21(12) ?
C32 C33 C34 . . 119.13(13) ?
C32 C33 H33 . . 120.4 ?
C34 C33 H33 . . 120.4 ?
N6 C26 C25 . . 121.81(13) ?
N6 C26 C27 . . 115.39(12) ?
C25 C26 C27 . . 122.77(12) ?
N1 C1 C2 . . 122.87(13) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
N3 C15 C14 . . 122.69(13) ?
N3 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
C24 C23 C22 . . 118.76(13) ?
C24 C23 H23 . . 120.6 ?
C22 C23 H23 . . 120.6 ?
C39 C40 C41 . . 119.58(13) ?
C39 C40 H40 . . 120.2 ?
C41 C40 H40 . . 120.2 ?
N2 C6 C7 . . 121.51(12) ?
N2 C6 C5 . . 114.79(11) ?
C7 C6 C5 . . 123.68(12) ?
C13 C12 C11 . . 119.48(13) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C41 C42 C37 . . 119.78(13) ?
C41 C42 H42 . . 120.1 ?
C37 C42 H42 . . 120.1 ?
N4 C36 C35 . . 123.12(13) ?
N4 C36 H36 . . 118.4 ?
C35 C36 H36 . . 118.4 ?
C34 C35 C36 . . 118.40(13) ?
C34 C35 H35 . . 120.8 ?
C36 C35 H35 . . 120.8 ?
C9 C8 C7 . . 117.82(12) ?
C9 C8 C16 . . 121.33(12) ?
C7 C8 C16 . . 120.79(12) ?
C15 C14 C13 . . 118.92(13) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C23 C24 C25 . . 118.70(14) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C35 C34 C33 . . 119.31(14) ?
C35 C34 H34 . . 120.3 ?
C33 C34 H34 . . 120.3 ?
C18 C17 C16 . . 120.31(13) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.49(14) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C40 C41 C42 . . 120.72(13) ?
C40 C41 H41 . . 119.6 ?
C42 C41 H41 . . 119.6 ?
C20 C21 C16 . . 120.36(14) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C26 C25 C24 . . 119.49(13) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C3 C4 C5 . . 119.33(13) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C14 C13 C12 . . 118.70(13) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C20 C19 C18 . . 119.45(13) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C3 C2 C1 . . 118.56(13) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C19 C20 C21 . . 120.58(14) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C2 C3 C4 . . 119.08(13) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N5 . 2.1876(11) ?
Mn1 N2 . 2.2091(11) ?
Mn1 N3 . 2.2423(12) ?
Mn1 N4 . 2.2537(12) ?
Mn1 N6 . 2.2571(12) ?
Mn1 N1 . 2.2723(12) ?
Cl2 O7 . 1.4378(11) ?
Cl2 O6 . 1.4412(11) ?
Cl2 O5 . 1.4443(11) ?
Cl2 O8 . 1.4530(11) ?
Cl1 O3A . 1.381(8) ?
Cl1 O2A . 1.406(8) ?
Cl1 O2 . 1.417(6) ?
Cl1 O1 . 1.4231(13) ?
Cl1 O3 . 1.427(5) ?
Cl1 O4 . 1.429(6) ?
Cl1 O4A . 1.466(9) ?
N5 C27 . 1.3408(18) ?
N5 C31 . 1.3418(17) ?
N6 C22 . 1.3437(18) ?
N6 C26 . 1.3504(17) ?
N2 C6 . 1.3419(17) ?
N2 C10 . 1.3459(17) ?
N4 C36 . 1.3415(18) ?
N4 C32 . 1.3547(17) ?
N1 C1 . 1.3397(18) ?
N1 C5 . 1.3532(17) ?
N3 C15 . 1.3431(18) ?
N3 C11 . 1.3530(17) ?
C10 C9 . 1.3885(18) ?
C10 C11 . 1.4901(18) ?
C11 C12 . 1.3896(19) ?
C7 C6 . 1.3877(18) ?
C7 C8 . 1.3982(19) ?
C7 H7 . 0.9500 ?
C9 C8 . 1.3958(19) ?
C9 H9 . 0.9500 ?
C27 C28 . 1.3870(18) ?
C27 C26 . 1.4887(19) ?
C32 C33 . 1.3862(19) ?
C32 C31 . 1.4909(18) ?
C37 C38 . 1.3991(19) ?
C37 C42 . 1.400(2) ?
C37 C29 . 1.4807(18) ?
C5 C4 . 1.3914(19) ?
C5 C6 . 1.4911(18) ?
C39 C38 . 1.3895(19) ?
C39 C40 . 1.390(2) ?
C39 H39 . 0.9500 ?
C29 C28 . 1.3925(19) ?
C29 C30 . 1.4003(19) ?
C38 H38 . 0.9500 ?
C28 H28 . 0.9500 ?
C31 C30 . 1.3894(18) ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.9500 ?
C30 H30 . 0.9500 ?
C16 C21 . 1.396(2) ?
C16 C17 . 1.401(2) ?
C16 C8 . 1.4819(18) ?
C33 C34 . 1.388(2) ?
C33 H33 . 0.9500 ?
C26 C25 . 1.388(2) ?
C1 C2 . 1.391(2) ?
C1 H1 . 0.9500 ?
C15 C14 . 1.384(2) ?
C15 H15 . 0.9500 ?
C23 C24 . 1.382(2) ?
C23 H23 . 0.9500 ?
C40 C41 . 1.391(2) ?
C40 H40 . 0.9500 ?
C12 C13 . 1.389(2) ?
C12 H12 . 0.9500 ?
C42 C41 . 1.3929(19) ?
C42 H42 . 0.9500 ?
C36 C35 . 1.384(2) ?
C36 H36 . 0.9500 ?
C35 C34 . 1.382(2) ?
C35 H35 . 0.9500 ?
C14 C13 . 1.388(2) ?
C14 H14 . 0.9500 ?
C24 C25 . 1.391(2) ?
C24 H24 . 0.9500 ?
C34 H34 . 0.9500 ?
C17 C18 . 1.3896(19) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(2) ?
C18 H18 . 0.9500 ?
C41 H41 . 0.9500 ?
C21 C20 . 1.391(2) ?
C21 H21 . 0.9500 ?
C25 H25 . 0.9500 ?
C4 C3 . 1.391(2) ?
C4 H4 . 0.9500 ?
C13 H13 . 0.9500 ?
C19 C20 . 1.385(2) ?
C19 H19 . 0.9500 ?
C2 C3 . 1.381(2) ?
C2 H2 . 0.9500 ?
C20 H20 . 0.9500 ?
C3 H3 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N2 C10 C9 . . . . -0.04(19) ?
Mn1 N2 C10 C9 . . . . -172.69(10) ?
C6 N2 C10 C11 . . . . 177.57(12) ?
Mn1 N2 C10 C11 . . . . 4.92(15) ?
C15 N3 C11 C12 . . . . 0.5(2) ?
Mn1 N3 C11 C12 . . . . -175.00(10) ?
C15 N3 C11 C10 . . . . -179.51(12) ?
Mn1 N3 C11 C10 . . . . 5.02(15) ?
N2 C10 C11 N3 . . . . -6.41(17) ?
C9 C10 C11 N3 . . . . 171.12(12) ?
N2 C10 C11 C12 . . . . 173.61(13) ?
C9 C10 C11 C12 . . . . -8.9(2) ?
N2 C10 C9 C8 . . . . 1.9(2) ?
C11 C10 C9 C8 . . . . -175.48(12) ?
C31 N5 C27 C28 . . . . -2.5(2) ?
Mn1 N5 C27 C28 . . . . 177.06(11) ?
C31 N5 C27 C26 . . . . 173.85(12) ?
Mn1 N5 C27 C26 . . . . -6.57(16) ?
C36 N4 C32 C33 . . . . -0.84(19) ?
Mn1 N4 C32 C33 . . . . -174.46(10) ?
C36 N4 C32 C31 . . . . 176.34(12) ?
Mn1 N4 C32 C31 . . . . 2.72(15) ?
C1 N1 C5 C4 . . . . 0.5(2) ?
Mn1 N1 C5 C4 . . . . -169.42(10) ?
C1 N1 C5 C6 . . . . 179.25(12) ?
Mn1 N1 C5 C6 . . . . 9.31(15) ?
C38 C37 C29 C28 . . . . -136.00(14) ?
C42 C37 C29 C28 . . . . 41.19(19) ?
C38 C37 C29 C30 . . . . 40.11(19) ?
C42 C37 C29 C30 . . . . -142.71(14) ?
C40 C39 C38 C37 . . . . 1.2(2) ?
C42 C37 C38 C39 . . . . -0.8(2) ?
C29 C37 C38 C39 . . . . 176.49(13) ?
N5 C27 C28 C29 . . . . 3.0(2) ?
C26 C27 C28 C29 . . . . -173.07(13) ?
C30 C29 C28 C27 . . . . -1.8(2) ?
C37 C29 C28 C27 . . . . 174.48(13) ?
C27 N5 C31 C30 . . . . 0.9(2) ?
Mn1 N5 C31 C30 . . . . -178.69(10) ?
C27 N5 C31 C32 . . . . -176.25(12) ?
Mn1 N5 C31 C32 . . . . 4.17(15) ?
N4 C32 C31 N5 . . . . -4.42(17) ?
C33 C32 C31 N5 . . . . 172.73(13) ?
N4 C32 C31 C30 . . . . 178.50(12) ?
C33 C32 C31 C30 . . . . -4.4(2) ?
C26 N6 C22 C23 . . . . 0.5(2) ?
Mn1 N6 C22 C23 . . . . -179.10(10) ?
N5 C31 C30 C29 . . . . 0.3(2) ?
C32 C31 C30 C29 . . . . 177.14(12) ?
C28 C29 C30 C31 . . . . 0.2(2) ?
C37 C29 C30 C31 . . . . -175.98(12) ?
N4 C32 C33 C34 . . . . -0.1(2) ?
C31 C32 C33 C34 . . . . -177.02(13) ?
C22 N6 C26 C25 . . . . -0.3(2) ?
Mn1 N6 C26 C25 . . . . 179.27(12) ?
C22 N6 C26 C27 . . . . -178.49(12) ?
Mn1 N6 C26 C27 . . . . 1.11(16) ?
N5 C27 C26 N6 . . . . 3.41(18) ?
C28 C27 C26 N6 . . . . 179.68(13) ?
N5 C27 C26 C25 . . . . -174.73(14) ?
C28 C27 C26 C25 . . . . 1.5(2) ?
C5 N1 C1 C2 . . . . -0.1(2) ?
Mn1 N1 C1 C2 . . . . 169.18(11) ?
C11 N3 C15 C14 . . . . -0.1(2) ?
Mn1 N3 C15 C14 . . . . 175.09(11) ?
N6 C22 C23 C24 . . . . 0.2(2) ?
C38 C39 C40 C41 . . . . -0.9(2) ?
C10 N2 C6 C7 . . . . -0.4(2) ?
Mn1 N2 C6 C7 . . . . 172.17(10) ?
C10 N2 C6 C5 . . . . -178.75(11) ?
Mn1 N2 C6 C5 . . . . -6.13(15) ?
C8 C7 C6 N2 . . . . -0.9(2) ?
C8 C7 C6 C5 . . . . 177.22(12) ?
N1 C5 C6 N2 . . . . -2.35(17) ?
C4 C5 C6 N2 . . . . 176.36(13) ?
N1 C5 C6 C7 . . . . 179.39(12) ?
C4 C5 C6 C7 . . . . -1.9(2) ?
N3 C11 C12 C13 . . . . -0.1(2) ?
C10 C11 C12 C13 . . . . 179.88(13) ?
C38 C37 C42 C41 . . . . 0.0(2) ?
C29 C37 C42 C41 . . . . -177.20(13) ?
C32 N4 C36 C35 . . . . 1.1(2) ?
Mn1 N4 C36 C35 . . . . 174.29(10) ?
N4 C36 C35 C34 . . . . -0.5(2) ?
C10 C9 C8 C7 . . . . -3.2(2) ?
C10 C9 C8 C16 . . . . 173.95(12) ?
C6 C7 C8 C9 . . . . 2.7(2) ?
C6 C7 C8 C16 . . . . -174.43(12) ?
C21 C16 C8 C9 . . . . 32.5(2) ?
C17 C16 C8 C9 . . . . -145.05(14) ?
C21 C16 C8 C7 . . . . -150.48(14) ?
C17 C16 C8 C7 . . . . 31.98(19) ?
N3 C15 C14 C13 . . . . -0.6(2) ?
C22 C23 C24 C25 . . . . -0.9(2) ?
C36 C35 C34 C33 . . . . -0.4(2) ?
C32 C33 C34 C35 . . . . 0.7(2) ?
C21 C16 C17 C18 . . . . 1.9(2) ?
C8 C16 C17 C18 . . . . 179.45(13) ?
C16 C17 C18 C19 . . . . -0.7(2) ?
C39 C40 C41 C42 . . . . 0.1(2) ?
C37 C42 C41 C40 . . . . 0.3(2) ?
C17 C16 C21 C20 . . . . -1.2(2) ?
C8 C16 C21 C20 . . . . -178.81(14) ?
N6 C26 C25 C24 . . . . -0.4(2) ?
C27 C26 C25 C24 . . . . 177.60(14) ?
C23 C24 C25 C26 . . . . 1.0(2) ?
N1 C5 C4 C3 . . . . -0.7(2) ?
C6 C5 C4 C3 . . . . -179.30(13) ?
C15 C14 C13 C12 . . . . 0.9(2) ?
C11 C12 C13 C14 . . . . -0.6(2) ?
C17 C18 C19 C20 . . . . -1.1(2) ?
N1 C1 C2 C3 . . . . -0.2(2) ?
C18 C19 C20 C21 . . . . 1.7(2) ?
C16 C21 C20 C19 . . . . -0.5(2) ?
C1 C2 C3 C4 . . . . 0.1(2) ?
C5 C4 C3 C2 . . . . 0.4(2) ?

_cod_database_fobs_code 2312504
